X5J4P8_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4P8, Species MOUSE (Mus musculus, Mouse), Gene Ighv4-2, Length 98 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
1S97.4Very high94.8Very high111 Ų11169.1 Ų69.178%0.77644%0.442SS*.  0166.1049.30000108.9L59S1-L59 CarbonylContact C-O 3.6Å; S1-L59 WeakPolarHBondContact CA-O 3.23Å
2C97.9Very high94.7Very high21 Ų2171.1 Ų71.114%0.14244%0.435CS..EExtended strand (participates in β ladder)trans-141.8114.6175.3166.50000109.3W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.88Å; C2-W16 HydrophobicContact CB-CZ2 4.05Å; C2-T58 CarbonylContact O-C 3.56Å; C2-T58 WeakPolarHBondContact O-CA 3.32Å; C2-L59 HydrophobicContact CB-CB 4.46Å; C2-L59 PolarHBondContact N-O 3.21Å; C2-L59 PolarHBondContact O-N 3.32Å; C2-C76 HydrophobicContact CB-CB 3.34Å; C2-C76 WeakPolarHBondContact CB-SG 3.31Å; C2-C76 WeakPolarHBondContact SG-CB 3.43Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.26Å
3A97.6Very high94.8Very high78 Ų7872.2 Ų72.265%0.64543%0.427SS*.EExtended strand (participates in β ladder)trans-86.2127.7174.300000109.3
4A95.6Very high94.9Very high18 Ų1867.4 Ų67.415%0.14940%0.398CS..  trans-91.9145.917800000111.2F7 F9 N57A4-F7 HydrophobicContact CB-CE1 4.04Å; A4-F7 HydrophobicContact CB-CE2 4.34Å; A4-F7 HydrophobicContact CB-CZ 3.67Å; A4-F9 HydrophobicContact CB-CB 4.24Å; A4-F9 HydrophobicContact CB-CD2 3.44Å; A4-F9 VanDerWaalsContact CB-CD2 3.44Å; A4-F9 HydrophobicContact CB-CE2 4.13Å; A4-F9 HydrophobicContact CB-CG 4.19Å; A4-N57 PolarHBondContact N-O 2.96Å
5S94.2Very high95.1Very high102 Ų10262.9 Ų62.971%0.71337%0.371SS*.  trans-146.1159.4173.561.90000109.8F7S5-F7 VanDerWaalsContact C-N 3.35Å; S5-F7 WeakPolarHBondContact O-CD1 3.48Å; S5-F7 PolarHBondContact O-N 3.24Å
6G92.1Very high95.3Very high78 Ų7859.6 Ų59.680%0.80435%0.351SS*.SBendtrans84.1-0.1178.500000115.7
7F90.9Very high95.4Very high40 Ų4056.4 Ų56.418%0.17533%0.331CS..SBendtrans-154.1165.4173.462.5-85.9000111.5A4 S5 F9 Y12 M14 R78 Y87A4-F7 HydrophobicContact CB-CE1 4.04Å; A4-F7 HydrophobicContact CB-CE2 4.34Å; A4-F7 HydrophobicContact CB-CZ 3.67Å; S5-F7 VanDerWaalsContact C-N 3.35Å; S5-F7 WeakPolarHBondContact O-CD1 3.48Å; S5-F7 PolarHBondContact O-N 3.24Å; F7-F9 HydrophobicContact CE2-CB 4.35Å; F7-F9 HydrophobicContact CE2-CD2 4.39Å; F7-F9 PolarHBondContact O-N 3.09Å; F7-Y12 AromaticContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CE2 4.15Å; F7-Y12 HydrophobicContact CE2-CD2 4.26Å; F7-M14 HydrophobicContact CE2-SD 3.98Å; F7-M14 HydrophobicContact CZ-CE 4.25Å; F7-M14 HydrophobicContact CZ-SD 4.01Å; F7-R78 HydrophobicContact CE2-CG 4.41Å; F7-R78 VanDerWaalsContact CG-NH1 3.31Å; F7-R78 HydrophobicContact CZ-CB 4.46Å; F7-Y87 HydrophobicContact CD1-CD1 4.47Å
8D93.4Very high95.5Very high81 Ų8154.3 Ų54.343%0.43332%0.317SS..  trans-76.588.1174.7-176.9-3.9000110.7S10 R11 Y12D8-S10 PolarHBondContact O-N 2.98Å; D8-S10 WeakPolarHBondContact OD1-CB 3.37Å; D8-S10 PolarHBondContact OD1-N 3.07Å; D8-S10 PolarHBondContact OD1-OG 3.24Å; D8-R11 HydrophobicContact CB-CG 4.38Å; D8-R11 PolarHBondContact O-N 2.96Å; D8-R11 WeakPolarHBondContact OD2-CD 3.32Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.45Å; D8-Y12 WeakPolarHBondContact O-CD2 3.34Å
9F94.9Very high95.6Very high0 Ų055 Ų550%032%0.317CS..G310 helixtrans-48.4-36.6-179.4177.8-98.1000113.2A4 F7 R11 Y12 M14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.24Å; A4-F9 HydrophobicContact CB-CD2 3.44Å; A4-F9 VanDerWaalsContact CB-CD2 3.44Å; A4-F9 HydrophobicContact CB-CE2 4.13Å; A4-F9 HydrophobicContact CB-CG 4.19Å; F7-F9 HydrophobicContact CE2-CB 4.35Å; F7-F9 HydrophobicContact CE2-CD2 4.39Å; F7-F9 PolarHBondContact O-N 3.09Å; F9-R11 PolarHBondContact O-N 2.92Å; F9-R11 VanDerWaalsContact O-N 3.13Å; F9-Y12 PolarHBondContact O-N 3.22Å; F9-M14 HydrophobicContact CD2-CE 4.34Å; F9-M14 HydrophobicContact CD2-CG 3.94Å; F9-M14 HydrophobicContact CD2-SD 3.92Å; F9-M14 HydrophobicContact CE2-CB 4.43Å; F9-M14 HydrophobicContact CE2-CE 4.05Å; F9-M14 HydrophobicContact CE2-CG 3.48Å; F9-M14 VanDerWaalsContact CE2-CG 3.48Å; F9-M14 HydrophobicContact CE2-SD 3.92Å; F9-M14 HydrophobicContact CZ-CG 4.06Å; F9-R52 VanDerWaalsContact CD1-NH2 3.32Å; F9-R52 HydrophobicContact CE1-CB 4.2Å; F9-R52 VanDerWaalsContact CE1-NH2 3.27Å; F9-R52 HydrophobicContact CZ-CB 4.11Å; F9-R52 PolarHBondContact O-NH2 3.18Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.33Å; F9-N57 HydrophobicContact CB-CB 3.9Å; F9-N57 HydrophobicContact CD1-CB 4.36Å; F9-N57 HydrophobicContact CG-CB 4.13Å; F9-L59 HydrophobicContact CE2-CB 4.26Å; F9-L59 HydrophobicContact CZ-CB 4.21Å
10S94.9Very high95.7Very high46 Ų4653.3 Ų53.332%0.32231%0.309SS..G310 helixtrans-66.1-15.5-175.777.10000114D8 P33D8-S10 PolarHBondContact O-N 2.98Å; D8-S10 WeakPolarHBondContact OD1-CB 3.37Å; D8-S10 PolarHBondContact OD1-N 3.07Å; D8-S10 PolarHBondContact OD1-OG 3.24Å; S10-P33 VanDerWaalsContact O-CB 3.31Å; S10-P33 WeakPolarHBondContact O-CB 3.28Å
11R93.6Very high95.7Very high185 Ų18555.7 Ų55.770%0.69833%0.327SS*.G310 helixtrans-100.7-8.1-176.9-63.1-17376.1174.36.5114.4D8 F9D8-R11 HydrophobicContact CB-CG 4.38Å; D8-R11 PolarHBondContact O-N 2.96Å; D8-R11 WeakPolarHBondContact OD2-CD 3.32Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.45Å; F9-R11 PolarHBondContact O-N 2.92Å; F9-R11 VanDerWaalsContact O-N 3.13Å
12Y93.6Very high95.6Very high93 Ų9354.7 Ų54.737%0.36533%0.334SS..SBendtrans-113.7148.8-175.5-62.6-84.8000112F7 D8 F9 R52 R78F7-Y12 AromaticContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CE2 4.15Å; F7-Y12 HydrophobicContact CE2-CD2 4.26Å; D8-Y12 WeakPolarHBondContact O-CD2 3.34Å; F9-Y12 PolarHBondContact O-N 3.22Å; Y12-R52 PolarHBondContact O-NH1 2.83Å; Y12-R78 HydrophobicContact CD1-CG 4.41Å; Y12-R78 HydrophobicContact CG-CG 4.27Å
13W95.6Very high95.5Very high86 Ų8660.7 Ų60.733%0.32636%0.358SS..  trans-63.4155.4159.4-72.167.7000109E30 I31 N32 T37 P79W13-E30 HydrophobicContact CE3-CB 4.22Å; W13-E30 HydrophobicContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CE3-CG 3.46Å; W13-E30 HydrophobicContact CZ3-CG 3.61Å; W13-E30 WeakPolarHBondContact CZ3-OE1 3.29Å; W13-I31 WeakPolarHBondContact CA-O 3.46Å; W13-N32 HydrophobicContact CD2-CB 3.62Å; W13-N32 HydrophobicContact CE3-CB 3.85Å; W13-N32 HydrophobicContact CG-CB 4.34Å; W13-N32 HydrophobicContact CH2-CB 3.69Å; W13-N32 HydrophobicContact CZ2-CB 3.4Å; W13-N32 VanDerWaalsContact CZ2-CB 3.4Å; W13-N32 HydrophobicContact CZ3-CB 3.88Å; W13-T37 HydrophobicContact CH2-CG2 3.88Å; W13-T37 HydrophobicContact CZ3-CG2 4.45Å; W13-P79 HydrophobicContact CB-CG 3.72Å; W13-P79 VanDerWaalsContact O-CD 3.29Å; W13-P79 WeakPolarHBondContact O-CD 3.39Å
14M97Very high95.4Very high5 Ų559.5 Ų59.53%0.02535%0.353CS..EExtended strand (participates in β ladder)trans-141.8138.1-179.3-66-62.1-51.200109.4F7 F9 E30 I31 L59 R78F7-M14 HydrophobicContact CE2-SD 3.98Å; F7-M14 HydrophobicContact CZ-CE 4.25Å; F7-M14 HydrophobicContact CZ-SD 4.01Å; F9-M14 HydrophobicContact CD2-CE 4.34Å; F9-M14 HydrophobicContact CD2-CG 3.94Å; F9-M14 HydrophobicContact CD2-SD 3.92Å; F9-M14 HydrophobicContact CE2-CB 4.43Å; F9-M14 HydrophobicContact CE2-CE 4.05Å; F9-M14 HydrophobicContact CE2-CG 3.48Å; F9-M14 VanDerWaalsContact CE2-CG 3.48Å; F9-M14 HydrophobicContact CE2-SD 3.92Å; F9-M14 HydrophobicContact CZ-CG 4.06Å; M14-E30 CarbonylContact O-C 3.48Å; M14-E30 WeakPolarHBondContact O-CA 3.41Å; M14-E30 WeakPolarHBondContact O-CB 3.23Å; M14-I31 HydrophobicContact CB-CG2 4.42Å; M14-I31 PolarHBondContact N-O 2.95Å; M14-I31 PolarHBondContact O-N 3.12Å; M14-L59 HydrophobicContact CB-CD1 3.76Å; M14-L59 HydrophobicContact CB-CD2 3.91Å; M14-L59 HydrophobicContact CB-CG 4.33Å; M14-R78 HydrophobicContact CE-CB 4.47Å; M14-R78 HydrophobicContact SD-CB 4.2Å; M14-R78 HydrophobicContact SD-CG 4.18Å
15S97.1Very high95.4Very high0 Ų063.4 Ų63.40%037%0.371CS..EExtended strand (participates in β ladder)trans-123.5153.5-168.8-54.60000111.7G29 E30 C76 A77S15-G29 CarbonylContact C-O 3.46Å; S15-G29 VanDerWaalsContact CA-O 3.3Å; S15-G29 WeakPolarHBondContact CA-O 3.4Å; S15-E30 VanDerWaalsContact OG-CB 3.27Å; S15-E30 WeakPolarHBondContact OG-CB 3.49Å; S15-C76 CarbonylContact O-C 3.6Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.18Å; S15-A77 PolarHBondContact N-O 3.07Å; S15-A77 PolarHBondContact O-N 3.21Å
16W98.1Very high95.5Very high10 Ų1061.6 Ų61.64%0.03835%0.352CS..EExtended strand (participates in β ladder)trans-110.5138.8163.8-76.999000110.1C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.88Å; C2-W16 HydrophobicContact CB-CZ2 4.05Å; W16-I28 HydrophobicContact CB-CB 4.08Å; W16-I28 HydrophobicContact CB-CD1 4.04Å; W16-I28 WeakPolarHBondContact O-CB 3.11Å; W16-I28 PolarHBondContact O-N 2.89Å; W16-G29 PolarHBondContact N-O 2.81Å; W16-L59 HydrophobicContact CD2-CD2 4.31Å; W16-L59 HydrophobicContact CG-CD2 4.26Å; W16-L59 HydrophobicContact CZ2-CD2 4.22Å; W16-L59 HydrophobicContact CZ2-CG 4.33Å; W16-L59 VanDerWaalsContact NE1-CG 3.33Å; W16-Y60 PolarHBondContact NE1-O 2.94Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; W16-L61 HydrophobicContact CB-CD1 4.26Å; W16-L61 HydrophobicContact CB-CD2 4.3Å; W16-L61 HydrophobicContact CD2-CB 3.81Å; W16-L61 HydrophobicContact CD2-CD1 4.47Å; W16-L61 HydrophobicContact CD2-CD2 3.92Å; W16-L61 HydrophobicContact CD2-CG 4.3Å; W16-L61 HydrophobicContact CE3-CB 4.4Å; W16-L61 HydrophobicContact CE3-CD2 4.04Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.93Å; W16-L61 HydrophobicContact CG-CD2 4.02Å; W16-L61 HydrophobicContact CG-CG 4.27Å; W16-L61 HydrophobicContact CZ2-CB 3.91Å; W16-Y75 CarbonylContact C-O 3.39Å; W16-Y75 WeakPolarHBondContact CA-O 3.37Å; W16-C76 HydrophobicContact CE3-CB 4.41Å; W16-C76 HydrophobicContact CH2-CB 4.23Å; W16-C76 HydrophobicContact CZ2-CB 4.42Å; W16-C76 HydrophobicContact CZ3-CB 4.23Å
17V97.7Very high95.7Very high4 Ų461.8 Ų61.82%0.02433%0.328CS..EExtended strand (participates in β ladder)trans-132.1146177.1-1770000107.5L25 E26 Y74 Y75 M85 W88V17-L25 HydrophobicContact CG1-CB 3.88Å; V17-L25 HydrophobicContact CG1-CD2 3.83Å; V17-L25 HydrophobicContact CG1-CG 4.4Å; V17-E26 CarbonylContact C-O 3.6Å; V17-E26 WeakPolarHBondContact CA-O 3.4Å; V17-E26 WeakPolarHBondContact CG1-O 3.23Å; V17-Y74 CarbonylContact O-C 3.4Å; V17-Y74 WeakPolarHBondContact O-CA 3.23Å; V17-Y75 PolarHBondContact N-O 2.97Å; V17-Y75 PolarHBondContact O-N 2.75Å; V17-M85 HydrophobicContact CG2-CE 3.61Å; V17-M85 HydrophobicContact CG2-SD 3.79Å; V17-W88 HydrophobicContact CB-CH2 4.09Å; V17-W88 HydrophobicContact CB-CZ3 3.83Å; V17-W88 HydrophobicContact CG1-CH2 3.96Å; V17-W88 HydrophobicContact CG1-CZ3 3.95Å; V17-W88 HydrophobicContact CG2-CH2 3.83Å; V17-W88 HydrophobicContact CG2-CZ3 3.93Å
18R97.5Very high96Very high20 Ų2059.9 Ų59.98%0.07532%0.319CS..EExtended strand (participates in β ladder)trans-125.3158.817167.3178.4-169.7175.12.3112.5E26 I28 L44 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.15Å; R18-E26 IonicContact CZ-OE2 2.95Å; R18-E26 PolarHBondContact N-O 2.81Å; R18-E26 IonicContact NE-OE2 2.79Å; R18-E26 PolarHBondContact NE-OE2 2.78Å; R18-E26 IonicContact NH2-OE1 3.78Å; R18-E26 IonicContact NH2-OE2 3.19Å; R18-E26 PolarHBondContact NH2-OE2 2.86Å; R18-E26 PolarHBondContact O-N 2.77Å; R18-I28 HydrophobicContact CB-CD1 3.92Å; R18-I28 HydrophobicContact CB-CG1 4.41Å; R18-I28 HydrophobicContact CG-CD1 4.09Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; R18-L44 VanDerWaalsContact NH2-CD2 3.26Å; R18-D70 IonicContact CZ-OD1 3.99Å; R18-D70 IonicContact NH1-OD1 2.91Å; R18-D70 PolarHBondContact NH1-OD1 2.84Å; R18-A72 HydrophobicContact CB-CB 3.96Å; R18-A72 HydrophobicContact CG-CB 4.49Å; R18-L73 CarbonylContact C-O 3.49Å; R18-L73 WeakPolarHBondContact CA-O 3.27Å; R18-L73 WeakPolarHBondContact CB-O 3.31Å; R18-Y74 HydrophobicContact CB-CD1 3.88Å; R18-Y74 HydrophobicContact CB-CE1 3.84Å; R18-Y74 HydrophobicContact CB-CG 4.29Å
19Q97.9Very high96.2Very high67 Ų6756 Ų5631%0.31330%0.299SS..EExtended strand (participates in β ladder)trans-133.7104.4173-169.7176.725.300109.4K23 L25 A72 L73 Y75Q19-K23 WeakPolarHBondContact CG-O 3.36Å; Q19-K23 PolarHBondContact NE2-O 3.17Å; Q19-L25 HydrophobicContact CB-CD2 4.11Å; Q19-A72 WeakPolarHBondContact O-CA 3.48Å; Q19-A72 VanDerWaalsContact O-CB 3.32Å; Q19-A72 WeakPolarHBondContact O-CB 3.38Å; Q19-L73 HydrophobicContact CB-CB 4.47Å; Q19-L73 PolarHBondContact N-O 3.35Å; Q19-L73 PolarHBondContact O-N 3.4Å; Q19-Y75 HydrophobicContact CB-CE2 4.03Å
20A96.9Very high96.3Very high20 Ų2057.9 Ų57.917%0.16531%0.308CS..  trans-71.1152.9173.300000110.5G22 K23 A72A20-G22 PolarHBondContact O-N 2.85Å; A20-K23 HydrophobicContact CB-CB 4.11Å; A20-K23 HydrophobicContact CB-CG 3.98Å; A20-K23 WeakPolarHBondContact O-CB 3.49Å; A20-K23 PolarHBondContact O-N 2.81Å; A20-A72 HydrophobicContact CB-CB 4.44Å
21P96.1Very high96.4Very high105 Ų10555.8 Ų55.868%0.68229%0.293SS*.THydrogen-bonded Turntrans-52.4126.5176.8-26.934.7000112.2K23 T71P21-K23 PolarHBondContact O-N 3.27Å; P21-T71 VanDerWaalsContact CD-O 3.23Å; P21-T71 WeakPolarHBondContact CD-O 3.45Å
22G95.8Very high96.5Very high90 Ų9047.6 Ų47.693%0.92826%0.263SS*.THydrogen-bonded Turntrans7111.8-17900000115.3A20A20-G22 PolarHBondContact O-N 2.85Å
23K95.7Very high96.7Very high146 Ų14644.8 Ų44.864%0.63526%0.256SS*.  trans-115.6162.3176.3-59.5-64-175.8177.30111.7Q19 A20 P21Q19-K23 WeakPolarHBondContact CG-O 3.36Å; Q19-K23 PolarHBondContact NE2-O 3.17Å; A20-K23 HydrophobicContact CB-CB 4.11Å; A20-K23 HydrophobicContact CB-CG 3.98Å; A20-K23 WeakPolarHBondContact O-CB 3.49Å; A20-K23 PolarHBondContact O-N 2.81Å; P21-K23 PolarHBondContact O-N 3.27Å
24G95.5Very high96.7Very high53 Ų5346 Ų4655%0.54627%0.269SS..  trans-72.8179.6169.600000112.3
25L95.7Very high96.7Very high100 Ų10048.2 Ų48.252%0.52429%0.285SS..EExtended strand (participates in β ladder)trans-67130.6171.9-67.5167.1000109.9V17 Q19 Y75 W88V17-L25 HydrophobicContact CG1-CB 3.88Å; V17-L25 HydrophobicContact CG1-CD2 3.83Å; V17-L25 HydrophobicContact CG1-CG 4.4Å; Q19-L25 HydrophobicContact CB-CD2 4.11Å; L25-Y75 HydrophobicContact CD2-CD2 4.3Å; L25-Y75 HydrophobicContact CD2-CE2 4.21Å; L25-W88 HydrophobicContact CD1-CH2 3.86Å; L25-W88 HydrophobicContact CD1-CZ2 4.41Å; L25-W88 HydrophobicContact CD1-CZ3 4.39Å; L25-W88 HydrophobicContact CD2-CH2 4.4Å; L25-W88 HydrophobicContact CD2-CZ3 4.25Å
26E96.2Very high96.7Very high65 Ų6552.3 Ų52.330%0.30431%0.314SS..EExtended strand (participates in β ladder)trans-118.5117.9175.9-176.3-177-164.700108.6V17 R18 L44V17-E26 CarbonylContact C-O 3.6Å; V17-E26 WeakPolarHBondContact CA-O 3.4Å; V17-E26 WeakPolarHBondContact CG1-O 3.23Å; R18-E26 HydrophobicContact CG-CB 4.15Å; R18-E26 IonicContact CZ-OE2 2.95Å; R18-E26 PolarHBondContact N-O 2.81Å; R18-E26 IonicContact NE-OE2 2.79Å; R18-E26 PolarHBondContact NE-OE2 2.78Å; R18-E26 IonicContact NH2-OE1 3.78Å; R18-E26 IonicContact NH2-OE2 3.19Å; R18-E26 PolarHBondContact NH2-OE2 2.86Å; R18-E26 PolarHBondContact O-N 2.77Å; E26-L44 HydrophobicContact CG-CD1 4.32Å
27W96.3Very high96.7Very high81 Ų8154.5 Ų54.531%0.30733%0.328SS..EExtended strand (participates in β ladder)trans-69.6132.4175.4-179.482.4000110.3G29 E30 N39 T41W27-G29 VanDerWaalsContact CZ2-C 3.43Å; W27-G29 VanDerWaalsContact CZ2-CA 3.42Å; W27-G29 PolarHBondContact NE1-O 2.79Å; W27-E30 HydrophobicContact CH2-CG 4.43Å; W27-E30 HydrophobicContact CZ2-CB 3.84Å; W27-E30 HydrophobicContact CZ2-CG 3.63Å; W27-N39 HydrophobicContact CH2-CB 3.74Å; W27-N39 HydrophobicContact CZ2-CB 4.36Å; W27-T41 VanDerWaalsContact CE3-OG1 3.29Å; W27-T41 WeakPolarHBondContact O-CB 3.48Å; W27-T41 PolarHBondContact O-OG1 2.77Å
28I97.1Very high96.7Very high0 Ų057.4 Ų57.40%034%0.343CS..EExtended strand (participates in β ladder)trans-91.3-46.2179.2-65.6165.9000110.4W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.08Å; W16-I28 HydrophobicContact CB-CD1 4.04Å; W16-I28 WeakPolarHBondContact O-CB 3.11Å; W16-I28 PolarHBondContact O-N 2.89Å; R18-I28 HydrophobicContact CB-CD1 3.92Å; R18-I28 HydrophobicContact CB-CG1 4.41Å; R18-I28 HydrophobicContact CG-CD1 4.09Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; I28-Y40 WeakPolarHBondContact O-CA 3.38Å; I28-T41 PolarHBondContact O-N 2.73Å; I28-L44 HydrophobicContact CB-CD1 4.43Å; I28-L44 HydrophobicContact CG1-CD1 4.01Å; I28-F48 HydrophobicContact CG2-CB 4.11Å; I28-F48 HydrophobicContact CG2-CD2 3.7Å; I28-F48 HydrophobicContact CG2-CG 4.13Å; I28-L61 HydrophobicContact CD1-CD2 4.02Å; I28-L61 HydrophobicContact CG2-CD1 4.37Å; I28-Y74 HydrophobicContact CD1-CD1 3.64Å; I28-Y74 HydrophobicContact CD1-CE1 3.58Å
29G96.8Very high96.7Very high0 Ų059.6 Ų59.60%036%0.356CS..EExtended strand (participates in β ladder)trans165.6175-172.100000111.8S15 W16 W27 N39S15-G29 CarbonylContact C-O 3.46Å; S15-G29 VanDerWaalsContact CA-O 3.3Å; S15-G29 WeakPolarHBondContact CA-O 3.4Å; W16-G29 PolarHBondContact N-O 2.81Å; W27-G29 VanDerWaalsContact CZ2-C 3.43Å; W27-G29 VanDerWaalsContact CZ2-CA 3.42Å; W27-G29 PolarHBondContact NE1-O 2.79Å; G29-N39 CarbonylContact C-O 3.58Å; G29-N39 WeakPolarHBondContact CA-O 3.41Å
30E96.7Very high96.6Very high39 Ų3958.4 Ų58.418%0.18235%0.349CS..EExtended strand (participates in β ladder)trans-146.6158.1178.771.3-174.8168.200111.5W13 M14 S15 W27 I38 N39W13-E30 HydrophobicContact CE3-CB 4.22Å; W13-E30 HydrophobicContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CE3-CG 3.46Å; W13-E30 HydrophobicContact CZ3-CG 3.61Å; W13-E30 WeakPolarHBondContact CZ3-OE1 3.29Å; M14-E30 CarbonylContact O-C 3.48Å; M14-E30 WeakPolarHBondContact O-CA 3.41Å; M14-E30 WeakPolarHBondContact O-CB 3.23Å; S15-E30 VanDerWaalsContact OG-CB 3.27Å; S15-E30 WeakPolarHBondContact OG-CB 3.49Å; W27-E30 HydrophobicContact CH2-CG 4.43Å; W27-E30 HydrophobicContact CZ2-CB 3.84Å; W27-E30 HydrophobicContact CZ2-CG 3.63Å; E30-I38 VanDerWaalsContact O-CA 3.31Å; E30-I38 WeakPolarHBondContact O-CA 3.44Å; E30-I38 VanDerWaalsContact O-CG2 3.23Å; E30-I38 WeakPolarHBondContact O-CG2 3.47Å; E30-N39 HydrophobicContact CG-CB 4.12Å; E30-N39 PolarHBondContact N-O 3.04Å; E30-N39 PolarHBondContact O-N 3.49Å; E30-N39 PolarHBondContact OE1-ND2 2.73Å; E30-N39 VanDerWaalsContact OE1-ND2 3.09Å
31I97.8Very high96.6Very high2 Ų258.9 Ų58.91%0.0135%0.35CS..EExtended strand (participates in β ladder)trans-128.7136.3178.5-175.4161.1000110.2W13 M14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.46Å; M14-I31 HydrophobicContact CB-CG2 4.42Å; M14-I31 PolarHBondContact N-O 2.95Å; M14-I31 PolarHBondContact O-N 3.12Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CB-CG2 4.47Å; I31-I38 HydrophobicContact CD1-CD1 3.89Å; I31-I38 HydrophobicContact CD1-CG1 3.95Å; I31-I38 HydrophobicContact CG1-CD1 4.47Å; I31-I38 HydrophobicContact CG1-CG1 3.98Å; I31-I50 HydrophobicContact CB-CG2 3.84Å; I31-I50 HydrophobicContact CG2-CG2 3.6Å; I31-R52 HydrophobicContact CD1-CG 3.95Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.45Å; I31-R52 HydrophobicContact CG2-CG 4.49Å; I31-L59 HydrophobicContact CG2-CD1 3.49Å; I31-L59 VanDerWaalsContact CG2-CD1 3.49Å
32N96.3Very high96.5Very high14 Ų1459.5 Ų59.58%0.07535%0.354CS..  trans-77.9166.6-179.978.8-27.1000112.2W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.62Å; W13-N32 HydrophobicContact CE3-CB 3.85Å; W13-N32 HydrophobicContact CG-CB 4.34Å; W13-N32 HydrophobicContact CH2-CB 3.69Å; W13-N32 HydrophobicContact CZ2-CB 3.4Å; W13-N32 VanDerWaalsContact CZ2-CB 3.4Å; W13-N32 HydrophobicContact CZ3-CB 3.88Å; N32-D34 VanDerWaalsContact C-N 3.34Å; N32-D34 VanDerWaalsContact CG-OD1 3.24Å; N32-D34 PolarHBondContact ND2-OD1 2.62Å; N32-D34 PolarHBondContact O-N 2.91Å; N32-D34 PolarHBondContact OD1-OD1 2.85Å; N32-D34 VanDerWaalsContact OD1-OD1 3.13Å; N32-S35 PolarHBondContact O-N 2.85Å; N32-S35 VanDerWaalsContact OD1-C 3.3Å; N32-S35 VanDerWaalsContact OD1-CA 3.25Å; N32-S35 WeakPolarHBondContact OD1-CA 3Å; N32-S35 PolarHBondContact OD1-N 3.05Å; N32-S36 PolarHBondContact ND2-OG 2.73Å; N32-S36 PolarHBondContact OD1-N 2.87Å; N32-T37 PolarHBondContact N-O 2.91Å; N32-T37 VanDerWaalsContact N-O 3.1Å; N32-T37 PolarHBondContact OD1-N 2.89Å; N32-T37 PolarHBondContact OD1-O 3.23Å; N32-T37 VanDerWaalsContact OD1-O 3.14Å; N32-R52 VanDerWaalsContact O-CD 3.31Å; N32-R52 WeakPolarHBondContact O-CD 3.32Å; N32-R52 PolarHBondContact O-NH1 2.77Å
33P96.7Very high96.4Very high33 Ų3359.1 Ų59.121%0.21434%0.337CS..THydrogen-bonded Turntrans-44.6-46.7-180-40.844000117.2S10 R52 N54S10-P33 VanDerWaalsContact O-CB 3.31Å; S10-P33 WeakPolarHBondContact O-CB 3.28Å; P33-R52 VanDerWaalsContact CA-NH1 3.27Å; P33-R52 PolarHBondContact O-NE 2.83Å; P33-N54 PolarHBondContact O-ND2 2.82Å
34D96.2Very high96.2Very high111 Ų11152.3 Ų52.359%0.59431%0.308SS*.THydrogen-bonded Turntrans-96.34.5-174.365.210.6000113.3N32 S36N32-D34 VanDerWaalsContact C-N 3.34Å; N32-D34 VanDerWaalsContact CG-OD1 3.24Å; N32-D34 PolarHBondContact ND2-OD1 2.62Å; N32-D34 PolarHBondContact O-N 2.91Å; N32-D34 PolarHBondContact OD1-OD1 2.85Å; N32-D34 VanDerWaalsContact OD1-OD1 3.13Å; D34-S36 PolarHBondContact O-N 2.86Å; D34-S36 VanDerWaalsContact OD1-CB 3.25Å; D34-S36 WeakPolarHBondContact OD1-CB 2.97Å; D34-S36 PolarHBondContact OD1-N 2.01Å; D34-S36 PolarHBondContact OD1-OG 2.85Å; D34-S36 PolarHBondContact OD2-OG 3.08Å
35S97.4Very high96.1Very high53 Ų5355.9 Ų55.937%0.37131%0.308SS..SBendtrans62.410.4-177.6-460000115.4N32 T37 R52N32-S35 PolarHBondContact O-N 2.85Å; N32-S35 VanDerWaalsContact OD1-C 3.3Å; N32-S35 VanDerWaalsContact OD1-CA 3.25Å; N32-S35 WeakPolarHBondContact OD1-CA 3Å; N32-S35 PolarHBondContact OD1-N 3.05Å; S35-T37 VanDerWaalsContact C-N 3.28Å; S35-T37 PolarHBondContact O-N 2.85Å; S35-R52 WeakPolarHBondContact OG-CD 3.4Å; S35-R52 WeakPolarHBondContact OG-CG 3.14Å
36S97.4Very high96Very high86 Ų8657.1 Ų57.160%0.60132%0.315SS*.SBendtrans-72.1-23.2177.562.90000113N32 D34N32-S36 PolarHBondContact ND2-OG 2.73Å; N32-S36 PolarHBondContact OD1-N 2.87Å; D34-S36 PolarHBondContact O-N 2.86Å; D34-S36 VanDerWaalsContact OD1-CB 3.25Å; D34-S36 WeakPolarHBondContact OD1-CB 2.97Å; D34-S36 PolarHBondContact OD1-N 2.01Å; D34-S36 PolarHBondContact OD1-OG 2.85Å; D34-S36 PolarHBondContact OD2-OG 3.08Å
37T97.5Very high95.9Very high56 Ų5655.4 Ų55.434%0.34431%0.307SS..  trans-127.9131.2-178.3-540000110.9W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.88Å; W13-T37 HydrophobicContact CZ3-CG2 4.45Å; N32-T37 PolarHBondContact N-O 2.91Å; N32-T37 VanDerWaalsContact N-O 3.1Å; N32-T37 PolarHBondContact OD1-N 2.89Å; N32-T37 PolarHBondContact OD1-O 3.23Å; N32-T37 VanDerWaalsContact OD1-O 3.14Å; S35-T37 VanDerWaalsContact C-N 3.28Å; S35-T37 PolarHBondContact O-N 2.85Å
38I97.4Very high95.9Very high64 Ų6451.6 Ų51.633%0.32829%0.292SS..EExtended strand (participates in β ladder)trans-133.8120.3173.3-44.3178.8000108.7E30 I31 Y40 I50E30-I38 VanDerWaalsContact O-CA 3.31Å; E30-I38 WeakPolarHBondContact O-CA 3.44Å; E30-I38 VanDerWaalsContact O-CG2 3.23Å; E30-I38 WeakPolarHBondContact O-CG2 3.47Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CB-CG2 4.47Å; I31-I38 HydrophobicContact CD1-CD1 3.89Å; I31-I38 HydrophobicContact CD1-CG1 3.95Å; I31-I38 HydrophobicContact CG1-CD1 4.47Å; I31-I38 HydrophobicContact CG1-CG1 3.98Å; I38-Y40 HydrophobicContact CB-CE2 3.86Å; I38-Y40 HydrophobicContact CG2-CD2 3.98Å; I38-Y40 HydrophobicContact CG2-CE1 4.39Å; I38-Y40 HydrophobicContact CG2-CE2 3.24Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.49Å; I38-I50 HydrophobicContact CG2-CB 4.18Å
39N96.6Very high95.9Very high67 Ų6755.4 Ų55.436%0.35831%0.312SS..EExtended strand (participates in β ladder)trans-100.6147.2174.8-59.1-40.4000109.3W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.74Å; W27-N39 HydrophobicContact CZ2-CB 4.36Å; G29-N39 CarbonylContact C-O 3.58Å; G29-N39 WeakPolarHBondContact CA-O 3.41Å; E30-N39 HydrophobicContact CG-CB 4.12Å; E30-N39 PolarHBondContact N-O 3.04Å; E30-N39 PolarHBondContact O-N 3.49Å; E30-N39 PolarHBondContact OE1-ND2 2.73Å; E30-N39 VanDerWaalsContact OE1-ND2 3.09Å
40Y97Very high96Very high42 Ų4255.5 Ų55.517%0.16531%0.312CS..EExtended strand (participates in β ladder)trans-138.1152.2-179.7-70.5-88.6000110.8I28 I38 P42 K45 F48 I50I28-Y40 WeakPolarHBondContact O-CA 3.38Å; I38-Y40 HydrophobicContact CB-CE2 3.86Å; I38-Y40 HydrophobicContact CG2-CD2 3.98Å; I38-Y40 HydrophobicContact CG2-CE1 4.39Å; I38-Y40 HydrophobicContact CG2-CE2 3.24Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.49Å; Y40-P42 WeakPolarHBondContact O-CD 3.38Å; Y40-K45 HydrophobicContact CD2-CD 4.33Å; Y40-K45 HydrophobicContact CD2-CG 3.93Å; Y40-K45 HydrophobicContact CE2-CG 4.49Å; Y40-K45 HydrophobicContact CG-CB 4.1Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; Y40-F48 WeakPolarHBondContact CE1-O 3.46Å; Y40-I50 HydrophobicContact CD1-CD1 4.36Å; Y40-I50 HydrophobicContact CE1-CB 4.49Å; Y40-I50 HydrophobicContact CE1-CD1 3.88Å; Y40-I50 HydrophobicContact CE1-CG1 3.84Å; Y40-I50 PolarHBondContact OH-N 3.49Å
41T96.1Very high96Very high30 Ų3056 Ų5618%0.18432%0.321CS..  trans-64.1124.6157.4-67.50000108.6W27 I28 S43 L44 K45W27-T41 VanDerWaalsContact CE3-OG1 3.29Å; W27-T41 WeakPolarHBondContact O-CB 3.48Å; W27-T41 PolarHBondContact O-OG1 2.77Å; I28-T41 PolarHBondContact O-N 2.73Å; T41-S43 VanDerWaalsContact C-N 3.27Å; T41-S43 WeakPolarHBondContact CG2-OG 3.31Å; T41-S43 PolarHBondContact O-N 3.49Å; T41-S43 VanDerWaalsContact O-N 3.13Å; T41-L44 HydrophobicContact CG2-CD1 4.32Å; T41-L44 HydrophobicContact CG2-CG 4.16Å; T41-L44 PolarHBondContact O-N 3.13Å; T41-K45 PolarHBondContact O-N 3.23Å
42P94.9Very high96.1Very high118 Ų11857.1 Ų57.177%0.76632%0.324SS*.THydrogen-bonded Turntrans-53.8-38.9-171.6-30.735.8000114.7Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.38Å; P42-L44 PolarHBondContact O-N 2.92Å
43S92.2Very high96.1Very high82 Ų8258.3 Ų58.357%0.57333%0.331SS*.THydrogen-bonded Turntrans-69.3-16.2179.354.90000114.3T41T41-S43 VanDerWaalsContact C-N 3.27Å; T41-S43 WeakPolarHBondContact CG2-OG 3.31Å; T41-S43 PolarHBondContact O-N 3.49Å; T41-S43 VanDerWaalsContact O-N 3.13Å
44L93.4Very high96.2Very high3 Ų359.6 Ų59.62%0.01634%0.336CS..THydrogen-bonded Turntrans-110.4-13.7-172.9-55.6-174.7000113.4R18 E26 I28 T41 P42 D46 K47 F48R18-L44 VanDerWaalsContact NH2-CD2 3.26Å; E26-L44 HydrophobicContact CG-CD1 4.32Å; I28-L44 HydrophobicContact CB-CD1 4.43Å; I28-L44 HydrophobicContact CG1-CD1 4.01Å; T41-L44 HydrophobicContact CG2-CD1 4.32Å; T41-L44 HydrophobicContact CG2-CG 4.16Å; T41-L44 PolarHBondContact O-N 3.13Å; P42-L44 PolarHBondContact O-N 2.92Å; L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 2.9Å; L44-K47 PolarHBondContact O-N 3.21Å; L44-F48 HydrophobicContact CB-CD2 3.9Å; L44-F48 HydrophobicContact CB-CE2 4.12Å; L44-F48 HydrophobicContact CD1-CE2 4.46Å; L44-F48 HydrophobicContact CD2-CE2 4.24Å; L44-F48 PolarHBondContact O-N 3.14Å
45K92.1Very high96.2Very high127 Ų12758.9 Ų58.955%0.55235%0.346SS*.THydrogen-bonded Turntrans-56.2-35.2-176.6-174.8177.4179-179.80114Y40 T41 K47Y40-K45 HydrophobicContact CD2-CD 4.33Å; Y40-K45 HydrophobicContact CD2-CG 3.93Å; Y40-K45 HydrophobicContact CE2-CG 4.49Å; Y40-K45 HydrophobicContact CG-CB 4.1Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; T41-K45 PolarHBondContact O-N 3.23Å; K45-K47 VanDerWaalsContact C-N 3.3Å; K45-K47 PolarHBondContact O-N 3.29Å
46D93.1Very high96.2Very high126 Ų12662.5 Ų62.567%0.67436%0.355SS*.THydrogen-bonded Turntrans-81.6-11.4-178.4-68.3-24.8000113.7L44L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 2.9Å
47K95.2Very high96.2Very high29 Ų2961.5 Ų61.513%0.12634%0.343CS..THydrogen-bonded Turntrans-99.1-33.6-176.4-60.6-173.7175.4-168.20112.4L44 K45 S64 E69 D70L44-K47 PolarHBondContact O-N 3.21Å; K45-K47 VanDerWaalsContact C-N 3.3Å; K45-K47 PolarHBondContact O-N 3.29Å; K47-S64 PolarHBondContact O-N 2.78Å; K47-E69 IonicContact NZ-OE1 2.73Å; K47-E69 PolarHBondContact NZ-OE1 3.06Å; K47-D70 WeakPolarHBondContact CD-OD2 3.2Å; K47-D70 VanDerWaalsContact NZ-CG 3.27Å; K47-D70 IonicContact NZ-OD1 3.63Å; K47-D70 PolarHBondContact NZ-OD1 3.04Å; K47-D70 IonicContact NZ-OD2 2.73Å; K47-D70 PolarHBondContact NZ-OD2 3.1Å
48F96.3Very high96.3Very high1 Ų159.6 Ų59.60%0.00433%0.331CS..EExtended strand (participates in β ladder)trans-123.7140.5-170.7-55.5-60.7000112.6I28 Y40 L44 L61 Q62 M63 V66 D70 Y74I28-F48 HydrophobicContact CG2-CB 4.11Å; I28-F48 HydrophobicContact CG2-CD2 3.7Å; I28-F48 HydrophobicContact CG2-CG 4.13Å; Y40-F48 WeakPolarHBondContact CE1-O 3.46Å; L44-F48 HydrophobicContact CB-CD2 3.9Å; L44-F48 HydrophobicContact CB-CE2 4.12Å; L44-F48 HydrophobicContact CD1-CE2 4.46Å; L44-F48 HydrophobicContact CD2-CE2 4.24Å; L44-F48 PolarHBondContact O-N 3.14Å; F48-L61 HydrophobicContact CB-CD1 3.77Å; F48-L61 HydrophobicContact CB-CG 4.49Å; F48-L61 HydrophobicContact CD1-CD1 4.43Å; F48-L61 HydrophobicContact CD1-CD2 4.36Å; F48-L61 HydrophobicContact CD1-CG 4.31Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; F48-Q62 CarbonylContact C-O 3.59Å; F48-Q62 WeakPolarHBondContact CA-O 3.21Å; F48-M63 HydrophobicContact CD1-CB 4.29Å; F48-M63 HydrophobicContact CD1-CE 4.43Å; F48-M63 HydrophobicContact CD1-CG 3.76Å; F48-M63 HydrophobicContact CE1-CB 4.31Å; F48-M63 HydrophobicContact CE1-CE 3.93Å; F48-M63 HydrophobicContact CE1-CG 3.77Å; F48-M63 HydrophobicContact CE1-SD 4.23Å; F48-V66 HydrophobicContact CE1-CG1 3.69Å; F48-V66 HydrophobicContact CZ-CG1 4.22Å; F48-D70 HydrophobicContact CZ-CB 4.46Å; F48-Y74 HydrophobicContact CE1-CE1 4.19Å; F48-Y74 HydrophobicContact CZ-CE1 4.13Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.46Å
49I96.9Very high96.3Very high80 Ų8056.5 Ų56.541%0.4132%0.315SS..EExtended strand (participates in β ladder)trans-120.7120.1172.8-57.9169.3000107.7Q62I49-Q62 HydrophobicContact CB-CB 4.23Å; I49-Q62 PolarHBondContact N-O 3.03Å; I49-Q62 PolarHBondContact O-N 3Å
50I98.1Very high96.4Very high2 Ų256.9 Ų56.91%0.0131%0.312CS..EExtended strand (participates in β ladder)trans-91.9134.9175.3-58.4173.7000108.8I31 I38 Y40 L59 L61I31-I50 HydrophobicContact CB-CG2 3.84Å; I31-I50 HydrophobicContact CG2-CG2 3.6Å; I38-I50 HydrophobicContact CG2-CB 4.18Å; Y40-I50 HydrophobicContact CD1-CD1 4.36Å; Y40-I50 HydrophobicContact CE1-CB 4.49Å; Y40-I50 HydrophobicContact CE1-CD1 3.88Å; Y40-I50 HydrophobicContact CE1-CG1 3.84Å; Y40-I50 PolarHBondContact OH-N 3.49Å; I50-L59 HydrophobicContact CG2-CD1 4.01Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å
51S98.3Very high96.5Very high51 Ų5156 Ų5636%0.35731%0.31SS..EExtended strand (participates in β ladder)trans-146.7165.6171.663.20000110.5Y60S51-Y60 PolarHBondContact N-O 3.11Å; S51-Y60 PolarHBondContact O-N 2.8Å; S51-Y60 WeakPolarHBondContact OG-CB 3.4Å
52R98.3Very high96.6Very high24 Ų2459.9 Ų59.99%0.09133%0.326CS..EExtended strand (participates in β ladder)trans-141.8152-177.663.5-175.8-66.9158.82.8111.7F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 VanDerWaalsContact CD1-NH2 3.32Å; F9-R52 HydrophobicContact CE1-CB 4.2Å; F9-R52 VanDerWaalsContact CE1-NH2 3.27Å; F9-R52 HydrophobicContact CZ-CB 4.11Å; F9-R52 PolarHBondContact O-NH2 3.18Å; Y12-R52 PolarHBondContact O-NH1 2.83Å; I31-R52 HydrophobicContact CD1-CG 3.95Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.45Å; I31-R52 HydrophobicContact CG2-CG 4.49Å; N32-R52 VanDerWaalsContact O-CD 3.31Å; N32-R52 WeakPolarHBondContact O-CD 3.32Å; N32-R52 PolarHBondContact O-NH1 2.77Å; P33-R52 VanDerWaalsContact CA-NH1 3.27Å; P33-R52 PolarHBondContact O-NE 2.83Å; S35-R52 WeakPolarHBondContact OG-CD 3.4Å; S35-R52 WeakPolarHBondContact OG-CG 3.14Å; R52-N54 PolarHBondContact NE-OD1 3.18Å; R52-N54 PolarHBondContact NH2-OD1 2.9Å; R52-T58 CarbonylContact C-O 3.6Å; R52-T58 WeakPolarHBondContact CA-O 3.5Å; R52-L59 HydrophobicContact CB-CD1 4.18Å
53D98.1Very high96.6Very high40 Ų4057 Ų5721%0.21430%0.303CS..EExtended strand (participates in β ladder)trans-124.7105.8171.4-176-24.3000108.4A55 K56 N57 T58 Y60D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 3.11Å; D53-K56 HydrophobicContact CB-CB 4.25Å; D53-K56 PolarHBondContact O-N 2.63Å; D53-K56 PolarHBondContact OD1-N 3.29Å; D53-K56 VanDerWaalsContact OD1-N 3.15Å; D53-K56 VanDerWaalsContact OD2-CD 3.23Å; D53-K56 WeakPolarHBondContact OD2-CD 2.98Å; D53-K56 VanDerWaalsContact OD2-CE 3.25Å; D53-K56 WeakPolarHBondContact OD2-CE 3.41Å; D53-K56 WeakPolarHBondContact OD2-CG 3.33Å; D53-K56 IonicContact OD2-NZ 3.63Å; D53-K56 PolarHBondContact OD2-NZ 2.9Å; D53-N57 PolarHBondContact O-N 3.04Å; D53-T58 PolarHBondContact N-O 2.98Å; D53-T58 PolarHBondContact O-N 2.79Å; D53-Y60 HydrophobicContact CB-CE2 3.85Å
54N97.6Very high96.5Very high59 Ų5956.4 Ų56.432%0.31630%0.299SS..THydrogen-bonded Turntrans-70.6-29.1-178.1-72.7-16.5000112.4F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CE1-OD1 3.33Å; P33-N54 PolarHBondContact O-ND2 2.82Å; R52-N54 PolarHBondContact NE-OD1 3.18Å; R52-N54 PolarHBondContact NH2-OD1 2.9Å; N54-K56 PolarHBondContact O-N 2.82Å; N54-N57 PolarHBondContact O-N 2.94Å; N54-N57 PolarHBondContact O-OD1 3.38Å
55A96.8Very high96.4Very high97 Ų9762.9 Ų62.980%0.80233%0.327SS*.THydrogen-bonded Turntrans-69.5-27.5177.300000111.7D53D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 3.11Å
56K97.7Very high96.5Very high129 Ų12959.1 Ų59.156%0.56131%0.314SS*.THydrogen-bonded Turntrans-101.42.6177.6-61.7-177.5-166.7126.50114D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.25Å; D53-K56 PolarHBondContact O-N 2.63Å; D53-K56 PolarHBondContact OD1-N 3.29Å; D53-K56 VanDerWaalsContact OD1-N 3.15Å; D53-K56 VanDerWaalsContact OD2-CD 3.23Å; D53-K56 WeakPolarHBondContact OD2-CD 2.98Å; D53-K56 VanDerWaalsContact OD2-CE 3.25Å; D53-K56 WeakPolarHBondContact OD2-CE 3.41Å; D53-K56 WeakPolarHBondContact OD2-CG 3.33Å; D53-K56 IonicContact OD2-NZ 3.63Å; D53-K56 PolarHBondContact OD2-NZ 2.9Å; N54-K56 PolarHBondContact O-N 2.82Å; K56-T58 PolarHBondContact O-N 2.94Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3.09Å
57N97.5Very high96.6Very high65 Ų6560.7 Ų60.735%0.34831%0.311SS..THydrogen-bonded Turntrans47.339.3-171.7-61.5-37.2000112.9A4 F9 D53 N54A4-N57 PolarHBondContact N-O 2.96Å; F9-N57 HydrophobicContact CB-CB 3.9Å; F9-N57 HydrophobicContact CD1-CB 4.36Å; F9-N57 HydrophobicContact CG-CB 4.13Å; D53-N57 PolarHBondContact O-N 3.04Å; N54-N57 PolarHBondContact O-N 2.94Å; N54-N57 PolarHBondContact O-OD1 3.38Å
58T98.4Very high96.6Very high15 Ų1563 Ų639%0.09233%0.33CS..EExtended strand (participates in β ladder)trans-122.5130.8-169.4-600000111.9C2 R52 D53 K56 Y60C2-T58 CarbonylContact O-C 3.56Å; C2-T58 WeakPolarHBondContact O-CA 3.32Å; R52-T58 CarbonylContact C-O 3.6Å; R52-T58 WeakPolarHBondContact CA-O 3.5Å; D53-T58 PolarHBondContact N-O 2.98Å; D53-T58 PolarHBondContact O-N 2.79Å; K56-T58 PolarHBondContact O-N 2.94Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3.09Å; T58-Y60 HydrophobicContact CG2-CD1 4.35Å; T58-Y60 HydrophobicContact CG2-CD2 4.29Å; T58-Y60 HydrophobicContact CG2-CE1 3.72Å; T58-Y60 HydrophobicContact CG2-CE2 3.66Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.38Å
59L98.6Very high96.4Very high0 Ų068.4 Ų68.40%036%0.356CS..EExtended strand (participates in β ladder)trans-96.6142.2170.7-170.971.6000110.6S1 C2 F9 M14 W16 I31 I50 R52 C76S1-L59 CarbonylContact C-O 3.6Å; S1-L59 WeakPolarHBondContact CA-O 3.23Å; C2-L59 HydrophobicContact CB-CB 4.46Å; C2-L59 PolarHBondContact N-O 3.21Å; C2-L59 PolarHBondContact O-N 3.32Å; F9-L59 HydrophobicContact CE2-CB 4.26Å; F9-L59 HydrophobicContact CZ-CB 4.21Å; M14-L59 HydrophobicContact CB-CD1 3.76Å; M14-L59 HydrophobicContact CB-CD2 3.91Å; M14-L59 HydrophobicContact CB-CG 4.33Å; W16-L59 HydrophobicContact CD2-CD2 4.31Å; W16-L59 HydrophobicContact CG-CD2 4.26Å; W16-L59 HydrophobicContact CZ2-CD2 4.22Å; W16-L59 HydrophobicContact CZ2-CG 4.33Å; W16-L59 VanDerWaalsContact NE1-CG 3.33Å; I31-L59 HydrophobicContact CG2-CD1 3.49Å; I31-L59 VanDerWaalsContact CG2-CD1 3.49Å; I50-L59 HydrophobicContact CG2-CD1 4.01Å; R52-L59 HydrophobicContact CB-CD1 4.18Å; L59-C76 HydrophobicContact CD2-CB 4.12Å
60Y98.6Very high96.4Very high74 Ų7464.7 Ų64.729%0.2934%0.337SS..EExtended strand (participates in β ladder)trans-124.1147.4179.8-59.3-86.4000110.9W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 2.94Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; S51-Y60 PolarHBondContact N-O 3.11Å; S51-Y60 PolarHBondContact O-N 2.8Å; S51-Y60 WeakPolarHBondContact OG-CB 3.4Å; D53-Y60 HydrophobicContact CB-CE2 3.85Å; T58-Y60 HydrophobicContact CG2-CD1 4.35Å; T58-Y60 HydrophobicContact CG2-CD2 4.29Å; T58-Y60 HydrophobicContact CG2-CE1 3.72Å; T58-Y60 HydrophobicContact CG2-CE2 3.66Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.38Å
61L98.3Very high96.4Very high24 Ų2466.1 Ų66.113%0.12635%0.346CS..EExtended strand (participates in β ladder)trans-129.4107.2169.6-170.866.4000106.4W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.26Å; W16-L61 HydrophobicContact CB-CD2 4.3Å; W16-L61 HydrophobicContact CD2-CB 3.81Å; W16-L61 HydrophobicContact CD2-CD1 4.47Å; W16-L61 HydrophobicContact CD2-CD2 3.92Å; W16-L61 HydrophobicContact CD2-CG 4.3Å; W16-L61 HydrophobicContact CE3-CB 4.4Å; W16-L61 HydrophobicContact CE3-CD2 4.04Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.93Å; W16-L61 HydrophobicContact CG-CD2 4.02Å; W16-L61 HydrophobicContact CG-CG 4.27Å; W16-L61 HydrophobicContact CZ2-CB 3.91Å; I28-L61 HydrophobicContact CD1-CD2 4.02Å; I28-L61 HydrophobicContact CG2-CD1 4.37Å; F48-L61 HydrophobicContact CB-CD1 3.77Å; F48-L61 HydrophobicContact CB-CG 4.49Å; F48-L61 HydrophobicContact CD1-CD1 4.43Å; F48-L61 HydrophobicContact CD1-CD2 4.36Å; F48-L61 HydrophobicContact CD1-CG 4.31Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å; L61-M63 HydrophobicContact CD2-CE 3.73Å; L61-M63 HydrophobicContact CG-CE 4.48Å; L61-Y74 HydrophobicContact CD2-CD1 3.71Å; L61-Y74 HydrophobicContact CD2-CE1 4.01Å
62Q97.9Very high96.3Very high111 Ų11163.8 Ų63.852%0.51933%0.33SS..EExtended strand (participates in β ladder)trans-87.7130.3171.6176.4177.7-13.700108.6F48 I49F48-Q62 CarbonylContact C-O 3.59Å; F48-Q62 WeakPolarHBondContact CA-O 3.21Å; I49-Q62 HydrophobicContact CB-CB 4.23Å; I49-Q62 PolarHBondContact N-O 3.03Å; I49-Q62 PolarHBondContact O-N 3Å
63M95.6Very high96.4Very high58 Ų5865.8 Ų65.829%0.28634%0.342SS..EExtended strand (participates in β ladder)trans-112.2114-177.3-61-173.4160.400108.8F48 L61 V66 Y74 V94F48-M63 HydrophobicContact CD1-CB 4.29Å; F48-M63 HydrophobicContact CD1-CE 4.43Å; F48-M63 HydrophobicContact CD1-CG 3.76Å; F48-M63 HydrophobicContact CE1-CB 4.31Å; F48-M63 HydrophobicContact CE1-CE 3.93Å; F48-M63 HydrophobicContact CE1-CG 3.77Å; F48-M63 HydrophobicContact CE1-SD 4.23Å; L61-M63 HydrophobicContact CD2-CE 3.73Å; L61-M63 HydrophobicContact CG-CE 4.48Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.34Å; M63-V66 HydrophobicContact SD-CG1 4.35Å; M63-Y74 HydrophobicContact CE-CD1 3.46Å; M63-Y74 VanDerWaalsContact CE-CD1 3.46Å; M63-Y74 HydrophobicContact CE-CD2 3.94Å; M63-Y74 HydrophobicContact CE-CE1 3.16Å; M63-Y74 HydrophobicContact CE-CE2 3.69Å; M63-Y74 HydrophobicContact CE-CG 3.83Å; M63-V94 HydrophobicContact CE-CG2 4.31Å; M63-V94 HydrophobicContact SD-CG1 4.17Å
64S90.6Very high96.4Very high69 Ų6964 Ų6448%0.48333%0.332SS..SBendtrans-115-42.2-171.4-57.40000113.8K47K47-S64 PolarHBondContact O-N 2.78Å
65K90.3Very high96.4Very high139 Ų13962.9 Ų62.960%0.60432%0.324SS*.SBendtrans-117.940.6-175.3-60.8-178.5-174.4168.50111.7
66V94.2Very high96.4Very high48 Ų4858.8 Ų58.829%0.29129%0.289SS..  trans-72.4147.5-179-690000111.7F48 M63 D70 V96F48-V66 HydrophobicContact CE1-CG1 3.69Å; F48-V66 HydrophobicContact CZ-CG1 4.22Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.34Å; M63-V66 HydrophobicContact SD-CG1 4.35Å; V66-D70 WeakPolarHBondContact CA-OD2 3.34Å; V66-D70 HydrophobicContact CB-CB 4.22Å; V66-D70 HydrophobicContact CG1-CB 4.26Å; V66-V96 HydrophobicContact CB-CG2 4.24Å; V66-V96 HydrophobicContact CG2-CG1 4.35Å; V66-V96 HydrophobicContact CG2-CG2 4.1Å
67R94.9Very high96.4Very high160 Ų16052.8 Ų52.860%0.60426%0.263SS*.  trans-127.3173.4177.6-61.5177.6-173.4179.4-1.1109.3E69 D70 V96R67-E69 HydrophobicContact CB-CG 3.65Å; R67-E69 WeakPolarHBondContact CD-OE1 3.47Å; R67-E69 IonicContact NH1-OE1 2.85Å; R67-E69 PolarHBondContact O-N 3.34Å; R67-E69 VanDerWaalsContact O-N 3.17Å; R67-D70 PolarHBondContact N-OD2 2.85Å; R67-D70 WeakPolarHBondContact O-CB 3.3Å; R67-D70 PolarHBondContact O-N 3.13Å; R67-V96 WeakPolarHBondContact O-CB 3.21Å; R67-V96 WeakPolarHBondContact O-CG1 3.25Å
68S95.3Very high96.2Very high76 Ų7650.7 Ų50.753%0.53125%0.25SS..G310 helixtrans-55.3-35.1179.453.10000113.5D70 T71 V96S68-D70 PolarHBondContact O-N 2.74Å; S68-T71 VanDerWaalsContact O-CB 3.29Å; S68-T71 WeakPolarHBondContact O-CB 3.29Å; S68-T71 PolarHBondContact O-N 3.14Å; S68-T71 VanDerWaalsContact O-N 3.07Å; S68-T71 PolarHBondContact O-OG1 3.38Å; S68-V96 WeakPolarHBondContact CA-O 3.25Å
69E93.6Very high95.5Very high116 Ų11651 Ų5154%0.54225%0.253SS..G310 helixtrans-61.5-16.7172.846.6171.5-155.600114.7K47 R67 T71K47-E69 IonicContact NZ-OE1 2.73Å; K47-E69 PolarHBondContact NZ-OE1 3.06Å; R67-E69 HydrophobicContact CB-CG 3.65Å; R67-E69 WeakPolarHBondContact CD-OE1 3.47Å; R67-E69 IonicContact NH1-OE1 2.85Å; R67-E69 PolarHBondContact O-N 3.34Å; R67-E69 VanDerWaalsContact O-N 3.17Å; E69-T71 VanDerWaalsContact C-N 3.31Å
70D95.8Very high94.5Very high1 Ų156 Ų561%0.00528%0.276CS..G310 helixtrans-89.43.8175.4-57.1-58.4000112.4R18 K47 F48 V66 R67 S68 A72 Y74R18-D70 IonicContact CZ-OD1 3.99Å; R18-D70 IonicContact NH1-OD1 2.91Å; R18-D70 PolarHBondContact NH1-OD1 2.84Å; K47-D70 WeakPolarHBondContact CD-OD2 3.2Å; K47-D70 VanDerWaalsContact NZ-CG 3.27Å; K47-D70 IonicContact NZ-OD1 3.63Å; K47-D70 PolarHBondContact NZ-OD1 3.04Å; K47-D70 IonicContact NZ-OD2 2.73Å; K47-D70 PolarHBondContact NZ-OD2 3.1Å; F48-D70 HydrophobicContact CZ-CB 4.46Å; V66-D70 WeakPolarHBondContact CA-OD2 3.34Å; V66-D70 HydrophobicContact CB-CB 4.22Å; V66-D70 HydrophobicContact CG1-CB 4.26Å; R67-D70 PolarHBondContact N-OD2 2.85Å; R67-D70 WeakPolarHBondContact O-CB 3.3Å; R67-D70 PolarHBondContact O-N 3.13Å; S68-D70 PolarHBondContact O-N 2.74Å; D70-A72 PolarHBondContact O-N 3.06Å; D70-Y74 PolarHBondContact O-OH 3.15Å
71T97.6Very high92.9Very high32 Ų3263.4 Ų63.420%0.19630%0.304CS..  trans-60.9117.5171-670000110.4P21 S68 E69 V94 T95 V96P21-T71 VanDerWaalsContact CD-O 3.23Å; P21-T71 WeakPolarHBondContact CD-O 3.45Å; S68-T71 VanDerWaalsContact O-CB 3.29Å; S68-T71 WeakPolarHBondContact O-CB 3.29Å; S68-T71 PolarHBondContact O-N 3.14Å; S68-T71 VanDerWaalsContact O-N 3.07Å; S68-T71 PolarHBondContact O-OG1 3.38Å; E69-T71 VanDerWaalsContact C-N 3.31Å; T71-V94 WeakPolarHBondContact CA-O 3.31Å; T71-T95 HydrophobicContact CG2-CG2 4.25Å; T71-V96 PolarHBondContact OG1-N 3Å; T71-V96 PolarHBondContact OG1-O 3.05Å
72A97.9Very high91.2Very high3 Ų371.9 Ų71.93%0.02534%0.335CS..EExtended strand (participates in β ladder)trans-163.1167.6-174.500000112.1R18 Q19 A20 D70 Y74 V94R18-A72 HydrophobicContact CB-CB 3.96Å; R18-A72 HydrophobicContact CG-CB 4.49Å; Q19-A72 WeakPolarHBondContact O-CA 3.48Å; Q19-A72 VanDerWaalsContact O-CB 3.32Å; Q19-A72 WeakPolarHBondContact O-CB 3.38Å; A20-A72 HydrophobicContact CB-CB 4.44Å; D70-A72 PolarHBondContact O-N 3.06Å; A72-Y74 HydrophobicContact CB-CD2 4.19Å; A72-Y74 HydrophobicContact CB-CE2 3.71Å; A72-Y74 WeakPolarHBondContact O-CD2 3.36Å; A72-V94 PolarHBondContact N-O 3.18Å; A72-V94 VanDerWaalsContact N-O 3.09Å; A72-V94 PolarHBondContact O-N 3.44Å
73L98.4Very high89.6Confident65 Ų6575.8 Ų75.834%0.3435%0.353SS..EExtended strand (participates in β ladder)trans-79.7135156.7-74.7163.1000109R18 Q19 Y75 T92R18-L73 CarbonylContact C-O 3.49Å; R18-L73 WeakPolarHBondContact CA-O 3.27Å; R18-L73 WeakPolarHBondContact CB-O 3.31Å; Q19-L73 HydrophobicContact CB-CB 4.47Å; Q19-L73 PolarHBondContact N-O 3.35Å; Q19-L73 PolarHBondContact O-N 3.4Å; L73-Y75 HydrophobicContact CB-CE2 3.55Å; L73-Y75 WeakPolarHBondContact CB-OH 3.4Å; L73-Y75 VanDerWaalsContact CD1-OH 3.28Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.49Å; L73-T92 CarbonylContact C-O 3.55Å; L73-T92 WeakPolarHBondContact CA-O 3.22Å
74Y98.4Very high88.3Confident4 Ų475.5 Ų75.52%0.01636%0.36CS..EExtended strand (participates in β ladder)trans-117.3126.5-179.4-74.9-98.3000110.5V17 R18 I28 F48 L61 M63 D70 A72 G91 T92 V94V17-Y74 CarbonylContact O-C 3.4Å; V17-Y74 WeakPolarHBondContact O-CA 3.23Å; R18-Y74 HydrophobicContact CB-CD1 3.88Å; R18-Y74 HydrophobicContact CB-CE1 3.84Å; R18-Y74 HydrophobicContact CB-CG 4.29Å; I28-Y74 HydrophobicContact CD1-CD1 3.64Å; I28-Y74 HydrophobicContact CD1-CE1 3.58Å; F48-Y74 HydrophobicContact CE1-CE1 4.19Å; F48-Y74 HydrophobicContact CZ-CE1 4.13Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.46Å; L61-Y74 HydrophobicContact CD2-CD1 3.71Å; L61-Y74 HydrophobicContact CD2-CE1 4.01Å; M63-Y74 HydrophobicContact CE-CD1 3.46Å; M63-Y74 VanDerWaalsContact CE-CD1 3.46Å; M63-Y74 HydrophobicContact CE-CD2 3.94Å; M63-Y74 HydrophobicContact CE-CE1 3.16Å; M63-Y74 HydrophobicContact CE-CE2 3.69Å; M63-Y74 HydrophobicContact CE-CG 3.83Å; D70-Y74 PolarHBondContact O-OH 3.15Å; A72-Y74 HydrophobicContact CB-CD2 4.19Å; A72-Y74 HydrophobicContact CB-CE2 3.71Å; A72-Y74 WeakPolarHBondContact O-CD2 3.36Å; Y74-G91 CarbonylContact O-C 3.59Å; Y74-G91 VanDerWaalsContact O-CA 3.23Å; Y74-G91 WeakPolarHBondContact O-CA 3.03Å; Y74-T92 PolarHBondContact N-O 2.96Å; Y74-T92 PolarHBondContact O-N 3.48Å; Y74-V94 HydrophobicContact CD2-CB 3.84Å; Y74-V94 HydrophobicContact CD2-CG2 3.71Å; Y74-V94 HydrophobicContact CE2-CB 3.79Å; Y74-V94 HydrophobicContact CE2-CG2 4.1Å; Y74-V94 HydrophobicContact CG-CG2 4.48Å
75Y98.3Very high87.8Confident35 Ų3574.5 Ų74.514%0.13735%0.349CS..EExtended strand (participates in β ladder)trans-119.8137.5-176-53.8-93000109.6W16 V17 Q19 L25 L73 W88 G91W16-Y75 CarbonylContact C-O 3.39Å; W16-Y75 WeakPolarHBondContact CA-O 3.37Å; V17-Y75 PolarHBondContact N-O 2.97Å; V17-Y75 PolarHBondContact O-N 2.75Å; Q19-Y75 HydrophobicContact CB-CE2 4.03Å; L25-Y75 HydrophobicContact CD2-CD2 4.3Å; L25-Y75 HydrophobicContact CD2-CE2 4.21Å; L73-Y75 HydrophobicContact CB-CE2 3.55Å; L73-Y75 WeakPolarHBondContact CB-OH 3.4Å; L73-Y75 VanDerWaalsContact CD1-OH 3.28Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.49Å; Y75-W88 HydrophobicContact CD1-CE3 4.45Å; Y75-W88 HydrophobicContact CG-CE3 4.19Å; Y75-W88 HydrophobicContact CG-CZ3 4.26Å; Y75-G91 VanDerWaalsContact CE1-CA 3.47Å
76C97.3Very high87.4Confident11 Ų1170.5 Ų70.57%0.07433%0.334CS..EExtended strand (participates in β ladder)trans-87.7146.315854.80000108.8C2 S15 W16 L59 G89C2-C76 HydrophobicContact CB-CB 3.34Å; C2-C76 WeakPolarHBondContact CB-SG 3.31Å; C2-C76 WeakPolarHBondContact SG-CB 3.43Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.26Å; S15-C76 CarbonylContact O-C 3.6Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.18Å; W16-C76 HydrophobicContact CE3-CB 4.41Å; W16-C76 HydrophobicContact CH2-CB 4.23Å; W16-C76 HydrophobicContact CZ2-CB 4.42Å; W16-C76 HydrophobicContact CZ3-CB 4.23Å; L59-C76 HydrophobicContact CD2-CB 4.12Å; C76-G89 PolarHBondContact O-N 3.01Å
77A96.1Very high87.2Confident2 Ų273.6 Ų73.62%0.01734%0.341CS..EExtended strand (participates in β ladder)trans-144.4154.2176.700000111.5S15 M85 Y87 W88S15-A77 PolarHBondContact N-O 3.07Å; S15-A77 PolarHBondContact O-N 3.21Å; A77-M85 HydrophobicContact CB-CB 4.3Å; A77-M85 HydrophobicContact CB-CE 3.8Å; A77-M85 HydrophobicContact CB-CG 4.09Å; A77-M85 HydrophobicContact CB-SD 3.4Å; A77-M85 WeakPolarHBondContact CB-SD 3.44Å; A77-Y87 CarbonylContact C-O 3.56Å; A77-Y87 WeakPolarHBondContact CA-O 3.25Å; A77-Y87 WeakPolarHBondContact CB-O 3.23Å; A77-W88 HydrophobicContact CB-CD2 3.97Å; A77-W88 HydrophobicContact CB-CE3 4.03Å; A77-W88 HydrophobicContact CB-CG 4.45Å; A77-W88 HydrophobicContact CB-CZ2 4.49Å; A77-W88 HydrophobicContact CB-CZ3 4.32Å
78R93.7Very high87.2Confident21 Ų2170.9 Ų70.98%0.07933%0.331CS..EExtended strand (participates in β ladder)trans-100.7124.3169.1-170.5-177.181.9175.516.9108.5F7 Y12 M14 M85 D86 Y87F7-R78 HydrophobicContact CE2-CG 4.41Å; F7-R78 VanDerWaalsContact CG-NH1 3.31Å; F7-R78 HydrophobicContact CZ-CB 4.46Å; Y12-R78 HydrophobicContact CD1-CG 4.41Å; Y12-R78 HydrophobicContact CG-CG 4.27Å; M14-R78 HydrophobicContact CE-CB 4.47Å; M14-R78 HydrophobicContact SD-CB 4.2Å; M14-R78 HydrophobicContact SD-CG 4.18Å; R78-M85 CarbonylContact O-C 3.54Å; R78-M85 VanDerWaalsContact O-CA 3.32Å; R78-M85 WeakPolarHBondContact O-CA 3.33Å; R78-D86 IonicContact CZ-OD1 3.66Å; R78-D86 IonicContact CZ-OD2 2.63Å; R78-D86 IonicContact NE-OD1 3.34Å; R78-D86 PolarHBondContact NE-OD1 2.76Å; R78-D86 IonicContact NE-OD2 2.75Å; R78-D86 PolarHBondContact NE-OD2 2.58Å; R78-D86 IonicContact NH2-OD1 2.87Å; R78-D86 IonicContact NH2-OD2 3.29Å; R78-D86 PolarHBondContact NH2-OD2 2.97Å; R78-D86 PolarHBondContact O-N 3.48Å; R78-D86 VanDerWaalsContact O-N 3.08Å; R78-Y87 PolarHBondContact N-O 3.13Å; R78-Y87 VanDerWaalsContact NE-CD2 3.34Å
79P83.8Confident87.3Confident23 Ų2368.5 Ų68.515%0.14932%0.319CS..EExtended strand (participates in β ladder)trans-77.4139168.130.6-31.1000111W13W13-P79 HydrophobicContact CB-CG 3.72Å; W13-P79 VanDerWaalsContact O-CD 3.29Å; W13-P79 WeakPolarHBondContact O-CD 3.39Å
80E78.4Confident87.4Confident103 Ų10372.1 Ų72.148%0.48134%0.335SS..PPolyproline II helixtrans-79.9162.2165.2-163.4177.5-169.100109.7Y82 E83 A84 D86E80-Y82 PolarHBondContact O-N 2.63Å; E80-E83 PolarHBondContact O-N 2.8Å; E80-A84 WeakPolarHBondContact CB-O 3.47Å; E80-A84 PolarHBondContact N-O 3Å; E80-D86 HydrophobicContact CB-CB 4.26Å
81R64.6Low87.4Confident231 Ų23173.5 Ų73.587%0.87235%0.35SS*.THydrogen-bonded Turntrans-57.3-0.5-176.3-85.6-175.3172.7-159.4-2.6116.3
82Y62.5Low87.4Confident201 Ų20175.8 Ų75.879%0.78836%0.364SS*.THydrogen-bonded Turntrans-140.738.8-175.5-57.6-74000113.5E80 A84E80-Y82 PolarHBondContact O-N 2.63Å; Y82-A84 VanDerWaalsContact C-N 3.25Å; Y82-A84 PolarHBondContact O-N 2.8Å; Y82-A84 VanDerWaalsContact O-N 3.14Å
83E63.7Low87.4Confident193 Ų19379.5 Ų79.590%0.90239%0.39SS*.SBendtrans73.3-8.2172.9-51.4-175.9173.100117.2E80E80-E83 PolarHBondContact O-N 2.8Å
84A69.5Low87.4Confident52 Ų5278.2 Ų78.243%0.4338%0.384SS..  trans-76.3146168.600000111E80 Y82E80-A84 WeakPolarHBondContact CB-O 3.47Å; E80-A84 PolarHBondContact N-O 3Å; Y82-A84 VanDerWaalsContact C-N 3.25Å; Y82-A84 PolarHBondContact O-N 2.8Å; Y82-A84 VanDerWaalsContact O-N 3.14Å
85M79.6Confident87.3Confident48 Ų4883.1 Ų83.124%0.23642%0.415CS..EExtended strand (participates in β ladder)trans-98.7115.7173.8-73.1178.7159.200110.4V17 A77 R78 W88V17-M85 HydrophobicContact CG2-CE 3.61Å; V17-M85 HydrophobicContact CG2-SD 3.79Å; A77-M85 HydrophobicContact CB-CB 4.3Å; A77-M85 HydrophobicContact CB-CE 3.8Å; A77-M85 HydrophobicContact CB-CG 4.09Å; A77-M85 HydrophobicContact CB-SD 3.4Å; A77-M85 WeakPolarHBondContact CB-SD 3.44Å; R78-M85 CarbonylContact O-C 3.54Å; R78-M85 VanDerWaalsContact O-CA 3.32Å; R78-M85 WeakPolarHBondContact O-CA 3.33Å; M85-W88 HydrophobicContact CB-CZ2 3.67Å; M85-W88 VanDerWaalsContact CB-NE1 3.33Å; M85-W88 HydrophobicContact CG-CZ2 4.06Å; M85-W88 PolarHBondContact O-NE1 3.26Å; M85-W88 HydrophobicContact SD-CH2 3.48Å; M85-W88 WeakPolarHBondContact SD-CH2 3.45Å; M85-W88 HydrophobicContact SD-CZ2 3.23Å; M85-W88 WeakPolarHBondContact SD-CZ2 3.46Å; M85-W88 HydrophobicContact SD-CZ3 4.33Å
86D83.1Confident87.2Confident55 Ų5582.9 Ų82.929%0.29442%0.417SS..EExtended strand (participates in β ladder)trans-94.9-23.4-171.657.2-1.9000113.6R78 E80R78-D86 IonicContact CZ-OD1 3.66Å; R78-D86 IonicContact CZ-OD2 2.63Å; R78-D86 IonicContact NE-OD1 3.34Å; R78-D86 PolarHBondContact NE-OD1 2.76Å; R78-D86 IonicContact NE-OD2 2.75Å; R78-D86 PolarHBondContact NE-OD2 2.58Å; R78-D86 IonicContact NH2-OD1 2.87Å; R78-D86 IonicContact NH2-OD2 3.29Å; R78-D86 PolarHBondContact NH2-OD2 2.97Å; R78-D86 PolarHBondContact O-N 3.48Å; R78-D86 VanDerWaalsContact O-N 3.08Å; E80-D86 HydrophobicContact CB-CB 4.26Å
87Y89.8Confident86.9Confident114 Ų11487.3 Ų87.345%0.44745%0.448SS..EExtended strand (participates in β ladder)trans-127.3134.9173.5-69.3-104.7000111.3F7 A77 R78F7-Y87 HydrophobicContact CD1-CD1 4.47Å; A77-Y87 CarbonylContact C-O 3.56Å; A77-Y87 WeakPolarHBondContact CA-O 3.25Å; A77-Y87 WeakPolarHBondContact CB-O 3.23Å; R78-Y87 PolarHBondContact N-O 3.13Å; R78-Y87 VanDerWaalsContact NE-CD2 3.34Å
88W95.2Very high86.1Confident103 Ų10395.8 Ų95.839%0.3951%0.507SS..EExtended strand (participates in β ladder)trans-127.2137.6178.4-70.879.1000111.1V17 L25 Y75 A77 M85V17-W88 HydrophobicContact CB-CH2 4.09Å; V17-W88 HydrophobicContact CB-CZ3 3.83Å; V17-W88 HydrophobicContact CG1-CH2 3.96Å; V17-W88 HydrophobicContact CG1-CZ3 3.95Å; V17-W88 HydrophobicContact CG2-CH2 3.83Å; V17-W88 HydrophobicContact CG2-CZ3 3.93Å; L25-W88 HydrophobicContact CD1-CH2 3.86Å; L25-W88 HydrophobicContact CD1-CZ2 4.41Å; L25-W88 HydrophobicContact CD1-CZ3 4.39Å; L25-W88 HydrophobicContact CD2-CH2 4.4Å; L25-W88 HydrophobicContact CD2-CZ3 4.25Å; Y75-W88 HydrophobicContact CD1-CE3 4.45Å; Y75-W88 HydrophobicContact CG-CE3 4.19Å; Y75-W88 HydrophobicContact CG-CZ3 4.26Å; A77-W88 HydrophobicContact CB-CD2 3.97Å; A77-W88 HydrophobicContact CB-CE3 4.03Å; A77-W88 HydrophobicContact CB-CG 4.45Å; A77-W88 HydrophobicContact CB-CZ2 4.49Å; A77-W88 HydrophobicContact CB-CZ3 4.32Å; M85-W88 HydrophobicContact CB-CZ2 3.67Å; M85-W88 VanDerWaalsContact CB-NE1 3.33Å; M85-W88 HydrophobicContact CG-CZ2 4.06Å; M85-W88 PolarHBondContact O-NE1 3.26Å; M85-W88 HydrophobicContact SD-CH2 3.48Å; M85-W88 WeakPolarHBondContact SD-CH2 3.45Å; M85-W88 HydrophobicContact SD-CZ2 3.23Å; M85-W88 WeakPolarHBondContact SD-CZ2 3.46Å; M85-W88 HydrophobicContact SD-CZ3 4.33Å
89G95.7Very high85.7Confident26 Ų2699.5 Ų99.527%0.26853%0.529SS..  trans-69.4161.3162.400000111.1C76 G91C76-G89 PolarHBondContact O-N 3.01Å; G89-G91 PolarHBondContact O-N 3.17Å; G89-G91 VanDerWaalsContact O-N 3.12Å
90Q95.9Very high85.8Confident191 Ų191103.5 Ų103.589%0.89355%0.549SS*.  trans-65-15.8178.9-64.9-61.6-46.400113.8
91G96.7Very high86.2Confident30 Ų30103.6 Ų103.631%0.30955%0.552SS.*  trans87.1155.5-174.800000112.7Y74 Y75 G89Y74-G91 CarbonylContact O-C 3.59Å; Y74-G91 VanDerWaalsContact O-CA 3.23Å; Y74-G91 WeakPolarHBondContact O-CA 3.03Å; Y75-G91 VanDerWaalsContact CE1-CA 3.47Å; G89-G91 PolarHBondContact O-N 3.17Å; G89-G91 VanDerWaalsContact O-N 3.12Å
92T98.1Very high87.5Confident81 Ų8196.1 Ų96.150%0.49753%0.533SS..EExtended strand (participates in β ladder)trans-133.9137.8171.7-171.20000110.1L73 Y74 V94L73-T92 CarbonylContact C-O 3.55Å; L73-T92 WeakPolarHBondContact CA-O 3.22Å; Y74-T92 PolarHBondContact N-O 2.96Å; Y74-T92 PolarHBondContact O-N 3.48Å; T92-V94 HydrophobicContact CG2-CG2 4.45Å
93S97.7Very high89.1Confident81 Ų8189.5 Ų89.557%0.56652%0.518SS*.EExtended strand (participates in β ladder)trans-81.7128.8177.5-170.30000109.7
94V97.6Very high90.8Very high37 Ų3782.6 Ų82.622%0.22449%0.492CS..EExtended strand (participates in β ladder)trans-119.5119.3170.6-178.90000107.4M63 T71 A72 Y74 T92 V96M63-V94 HydrophobicContact CE-CG2 4.31Å; M63-V94 HydrophobicContact SD-CG1 4.17Å; T71-V94 WeakPolarHBondContact CA-O 3.31Å; A72-V94 PolarHBondContact N-O 3.18Å; A72-V94 VanDerWaalsContact N-O 3.09Å; A72-V94 PolarHBondContact O-N 3.44Å; Y74-V94 HydrophobicContact CD2-CB 3.84Å; Y74-V94 HydrophobicContact CD2-CG2 3.71Å; Y74-V94 HydrophobicContact CE2-CB 3.79Å; Y74-V94 HydrophobicContact CE2-CG2 4.1Å; Y74-V94 HydrophobicContact CG-CG2 4.48Å; T92-V94 HydrophobicContact CG2-CG2 4.45Å; V94-V96 HydrophobicContact CG1-CG2 4.28Å
95T97.3Very high92.3Very high108 Ų10884.8 Ų84.866%0.66350%0.496SS*.  trans-107.5127.4175-53.40000109.2T71T71-T95 HydrophobicContact CG2-CG2 4.25Å
96V95.1Very high93.2Very high29 Ų2987.6 Ų87.618%0.17652%0.516CS..  trans-116.5118176.2-174.70000107.3V66 R67 S68 T71 V94V66-V96 HydrophobicContact CB-CG2 4.24Å; V66-V96 HydrophobicContact CG2-CG1 4.35Å; V66-V96 HydrophobicContact CG2-CG2 4.1Å; R67-V96 WeakPolarHBondContact O-CB 3.21Å; R67-V96 WeakPolarHBondContact O-CG1 3.25Å; S68-V96 WeakPolarHBondContact CA-O 3.25Å; T71-V96 PolarHBondContact OG1-N 3Å; T71-V96 PolarHBondContact OG1-O 3.05Å; V94-V96 HydrophobicContact CG1-CG2 4.28Å
97S90.4Very high94.1Very high104 Ų10490.3 Ų90.373%0.72754%0.535SS*.  trans-107.2153.1173.257.20000110.3
98S79.8Confident94.5Very high180 Ų18088.2 Ų88.2100%1.25954%0.543SS*.  trans-70.90171.656.60000112.5

Retrieved 98 of 98 residues in 31.6 ms (Link to these results)

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