X5J505_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J505, 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
1S97.6Very high96Very high107 Ų10767.4 Ų67.475%0.74844%0.438SS*.  0168.8049.60000108.9L59S1-L59 CarbonylContact C-O 3.58Å; S1-L59 WeakPolarHBondContact CA-O 3.33Å
2C98.3Very high96Very high20 Ų2065.6 Ų65.614%0.13542%0.417CS..EExtended strand (participates in β ladder)trans-141.4114.7175.3165.10000109W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.76Å; C2-W16 HydrophobicContact CB-CZ2 4.01Å; C2-T58 CarbonylContact O-C 3.53Å; C2-T58 WeakPolarHBondContact O-CA 3.21Å; C2-L59 HydrophobicContact CB-CB 4.45Å; C2-L59 PolarHBondContact N-O 3.07Å; C2-L59 PolarHBondContact O-N 3.23Å; C2-C76 HydrophobicContact CB-CB 3.38Å; C2-C76 WeakPolarHBondContact CB-SG 3.47Å; C2-C76 WeakPolarHBondContact SG-CB 3.47Å; C2-C76 CovalentContact SG-SG 2.02Å; C2-C76 PolarHBondContact SG-SG 3.32Å
3A98Very high96.1Very high80 Ų8066.6 Ų66.666%0.66141%0.408SS*.EExtended strand (participates in β ladder)trans-86.7127.8174.200000109.6
4A96.9Very high96.2Very high17 Ų1762.2 Ų62.214%0.1438%0.38CS..  trans-95.4146.7178.300000111.4F7 F9 N57A4-F7 HydrophobicContact CB-CE1 4.03Å; A4-F7 HydrophobicContact CB-CE2 4.38Å; A4-F7 HydrophobicContact CB-CZ 3.67Å; A4-F9 HydrophobicContact CB-CB 4.35Å; A4-F9 HydrophobicContact CB-CD2 3.48Å; A4-F9 VanDerWaalsContact CB-CD2 3.48Å; A4-F9 HydrophobicContact CB-CE2 4.13Å; A4-F9 HydrophobicContact CB-CG 4.26Å; A4-N57 PolarHBondContact N-O 2.95Å
5S95.6Very high96.3Very high103 Ų10358.1 Ų58.172%0.7236%0.355SS*.  trans-147.3160.8173.461.40000110F7S5-F7 VanDerWaalsContact C-N 3.34Å; S5-F7 WeakPolarHBondContact O-CD1 3.32Å; S5-F7 PolarHBondContact O-N 3.07Å
6G94.1Very high96.4Very high84 Ų8455 Ų5587%0.86634%0.335SS*.SBendtrans83.21.4178.100000115.8
7F92.9Very high96.5Very high41 Ų4152 Ų5218%0.1832%0.317CS..SBendtrans-153.9164.2172.462.1-85.3000111.3A4 S5 F9 Y12 M14 R78A4-F7 HydrophobicContact CB-CE1 4.03Å; A4-F7 HydrophobicContact CB-CE2 4.38Å; A4-F7 HydrophobicContact CB-CZ 3.67Å; S5-F7 VanDerWaalsContact C-N 3.34Å; S5-F7 WeakPolarHBondContact O-CD1 3.32Å; S5-F7 PolarHBondContact O-N 3.07Å; F7-F9 HydrophobicContact CE2-CB 4.31Å; F7-F9 HydrophobicContact CE2-CD2 4.31Å; F7-F9 PolarHBondContact O-N 3.17Å; F7-Y12 HydrophobicContact CB-CE2 4.46Å; F7-Y12 AromaticContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CE2 4Å; F7-Y12 HydrophobicContact CE2-CD2 4.15Å; F7-M14 HydrophobicContact CE2-SD 4.14Å; F7-M14 HydrophobicContact CZ-CE 4.37Å; F7-M14 HydrophobicContact CZ-SD 4.19Å; F7-R78 VanDerWaalsContact CE2-CD 3.49Å; F7-R78 HydrophobicContact CE2-CG 4.06Å; F7-R78 HydrophobicContact CZ-CB 4.28Å; F7-R78 HydrophobicContact CZ-CG 4.25Å
8D95.1Very high96.6Very high80 Ų8050.3 Ų50.343%0.42830%0.304SS..  trans-74.291.4172.8-177.1-3.9000110.2S10 R11 Y12D8-S10 PolarHBondContact O-N 3.31Å; D8-S10 VanDerWaalsContact O-N 3.13Å; D8-S10 WeakPolarHBondContact OD1-CB 3.36Å; D8-S10 PolarHBondContact OD1-N 3.21Å; D8-S10 PolarHBondContact OD1-OG 2.92Å; D8-R11 HydrophobicContact CB-CG 4.3Å; D8-R11 PolarHBondContact O-N 2.96Å; D8-R11 VanDerWaalsContact O-N 3.1Å; D8-R11 WeakPolarHBondContact OD2-CD 3.35Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.36Å; D8-Y12 WeakPolarHBondContact O-CD2 3.45Å; D8-Y12 WeakPolarHBondContact O-CE2 3.3Å
9F96.3Very high96.7Very high1 Ų151.2 Ų51.20%0.00430%0.304CS..G310 helixtrans-51.7-35.7-178.6177.3-100.2000112.6A4 F7 R11 Y12 M14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.35Å; A4-F9 HydrophobicContact CB-CD2 3.48Å; A4-F9 VanDerWaalsContact CB-CD2 3.48Å; A4-F9 HydrophobicContact CB-CE2 4.13Å; A4-F9 HydrophobicContact CB-CG 4.26Å; F7-F9 HydrophobicContact CE2-CB 4.31Å; F7-F9 HydrophobicContact CE2-CD2 4.31Å; F7-F9 PolarHBondContact O-N 3.17Å; F9-R11 PolarHBondContact O-N 3.11Å; F9-R11 VanDerWaalsContact O-N 3.11Å; F9-Y12 PolarHBondContact O-N 2.78Å; F9-M14 HydrophobicContact CD2-CE 4.34Å; F9-M14 HydrophobicContact CD2-CG 4.04Å; F9-M14 HydrophobicContact CD2-SD 3.99Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 3.98Å; F9-M14 HydrophobicContact CE2-CG 3.52Å; F9-M14 HydrophobicContact CE2-SD 3.91Å; F9-M14 HydrophobicContact CZ-CG 4.05Å; F9-R52 HydrophobicContact CE1-CB 4.18Å; F9-R52 HydrophobicContact CZ-CB 4.14Å; F9-R52 PolarHBondContact O-NH2 3.14Å; F9-N54 WeakPolarHBondContact CD1-OD1 3.04Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.48Å; F9-N57 HydrophobicContact CB-CB 3.92Å; F9-N57 WeakPolarHBondContact CB-OD1 3.48Å; F9-N57 HydrophobicContact CD1-CB 4.4Å; F9-N57 HydrophobicContact CG-CB 4.16Å; F9-L59 HydrophobicContact CE2-CB 4.31Å; F9-L59 HydrophobicContact CZ-CB 4.19Å
10S95.9Very high96.7Very high47 Ų4750 Ų5033%0.32930%0.3SS..G310 helixtrans-66.2-13.9-176.4770000113.9D8 P33D8-S10 PolarHBondContact O-N 3.31Å; D8-S10 VanDerWaalsContact O-N 3.13Å; D8-S10 WeakPolarHBondContact OD1-CB 3.36Å; D8-S10 PolarHBondContact OD1-N 3.21Å; D8-S10 PolarHBondContact OD1-OG 2.92Å; S10-P33 VanDerWaalsContact O-CB 3.25Å; S10-P33 WeakPolarHBondContact O-CB 3.19Å
11R95.2Very high96.7Very high161 Ų16152.5 Ų52.561%0.60832%0.317SS*.G310 helixtrans-97.8-8.1-177.3-67-174.768.7173.13.1114.8D8 F9D8-R11 HydrophobicContact CB-CG 4.3Å; D8-R11 PolarHBondContact O-N 2.96Å; D8-R11 VanDerWaalsContact O-N 3.1Å; D8-R11 WeakPolarHBondContact OD2-CD 3.35Å; D8-R11 VanDerWaalsContact OD2-CG 3.22Å; D8-R11 WeakPolarHBondContact OD2-CG 3.36Å; F9-R11 PolarHBondContact O-N 3.11Å; F9-R11 VanDerWaalsContact O-N 3.11Å
12Y95.9Very high96.6Very high46 Ų4651.5 Ų51.518%0.1832%0.324CS..SBendtrans-117148.7-172.9-61.5-84.9000112.4F7 D8 F9 R52 R78 Q79F7-Y12 HydrophobicContact CB-CE2 4.46Å; F7-Y12 AromaticContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CD2 3.66Å; F7-Y12 HydrophobicContact CD2-CE2 4Å; F7-Y12 HydrophobicContact CE2-CD2 4.15Å; D8-Y12 WeakPolarHBondContact O-CD2 3.45Å; D8-Y12 WeakPolarHBondContact O-CE2 3.3Å; F9-Y12 PolarHBondContact O-N 2.78Å; Y12-R52 PolarHBondContact O-NH1 2.9Å; Y12-R78 HydrophobicContact CD1-CG 4.15Å; Y12-R78 HydrophobicContact CG-CG 3.88Å; Y12-Q79 WeakPolarHBondContact CD1-O 3.45Å
13W97Very high96.5Very high79 Ų7957.5 Ų57.530%0.29935%0.348SS..EExtended strand (participates in β ladder)trans-68.2142.8161.3-73.568.7000109E30 I31 N32 T37 Q79W13-E30 HydrophobicContact CE3-CB 4.27Å; W13-E30 HydrophobicContact CE3-CG 3.53Å; W13-E30 HydrophobicContact CZ3-CG 3.65Å; W13-E30 WeakPolarHBondContact CZ3-OE1 3.41Å; W13-I31 WeakPolarHBondContact CA-O 3.42Å; W13-N32 HydrophobicContact CD2-CB 3.66Å; W13-N32 HydrophobicContact CE3-CB 3.93Å; W13-N32 HydrophobicContact CG-CB 4.37Å; W13-N32 HydrophobicContact CH2-CB 3.7Å; W13-N32 HydrophobicContact CZ2-CB 3.39Å; W13-N32 HydrophobicContact CZ3-CB 3.95Å; W13-T37 HydrophobicContact CH2-CG2 3.9Å; W13-T37 HydrophobicContact CZ3-CG2 4.47Å; W13-Q79 HydrophobicContact CB-CB 3.98Å; W13-Q79 PolarHBondContact O-N 3.04Å
14M98Very high96.5Very high5 Ų556.3 Ų56.33%0.02534%0.344CS..EExtended strand (participates in β ladder)trans-129.5134.5-177.2-63.5-62.2-52.200109.1F7 F9 E30 I31 L59 A77 R78F7-M14 HydrophobicContact CE2-SD 4.14Å; F7-M14 HydrophobicContact CZ-CE 4.37Å; F7-M14 HydrophobicContact CZ-SD 4.19Å; F9-M14 HydrophobicContact CD2-CE 4.34Å; F9-M14 HydrophobicContact CD2-CG 4.04Å; F9-M14 HydrophobicContact CD2-SD 3.99Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 3.98Å; F9-M14 HydrophobicContact CE2-CG 3.52Å; F9-M14 HydrophobicContact CE2-SD 3.91Å; F9-M14 HydrophobicContact CZ-CG 4.05Å; M14-E30 CarbonylContact O-C 3.56Å; M14-E30 VanDerWaalsContact O-CA 3.22Å; M14-E30 WeakPolarHBondContact O-CA 3.11Å; M14-E30 WeakPolarHBondContact O-CB 3.48Å; M14-I31 HydrophobicContact CB-CG2 4.41Å; M14-I31 PolarHBondContact N-O 3.09Å; M14-I31 VanDerWaalsContact N-O 3.08Å; M14-I31 PolarHBondContact O-N 2.89Å; M14-L59 HydrophobicContact CB-CD1 3.8Å; M14-L59 HydrophobicContact CB-CD2 3.91Å; M14-L59 HydrophobicContact CB-CG 4.37Å; M14-A77 WeakPolarHBondContact CA-O 3.32Å; M14-A77 WeakPolarHBondContact CE-O 3.35Å; M14-R78 HydrophobicContact CE-CB 4.28Å; M14-R78 HydrophobicContact SD-CB 3.97Å; M14-R78 HydrophobicContact SD-CG 3.98Å
15S97.9Very high96.5Very high0 Ų060.3 Ų60.30%036%0.362CS..EExtended strand (participates in β ladder)trans-122.1155.3-172.9-46.90000111.7G29 E30 C76 A77 F85S15-G29 CarbonylContact C-O 3.44Å; S15-G29 VanDerWaalsContact CA-O 3.26Å; S15-G29 WeakPolarHBondContact CA-O 3.48Å; S15-G29 WeakPolarHBondContact CB-O 3.4Å; S15-E30 WeakPolarHBondContact OG-CB 3.4Å; S15-C76 CarbonylContact O-C 3.55Å; S15-C76 VanDerWaalsContact O-CA 3.32Å; S15-C76 WeakPolarHBondContact O-CA 3.43Å; S15-A77 PolarHBondContact N-O 2.99Å; S15-A77 PolarHBondContact O-N 3.12Å; S15-F85 WeakPolarHBondContact OG-CE1 3.42Å
16W98.4Very high96.5Very high9 Ų958.6 Ų58.63%0.03434%0.343CS..EExtended strand (participates in β ladder)trans-109.7137.7164-75.3100000110.1C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.76Å; C2-W16 HydrophobicContact CB-CZ2 4.01Å; W16-I28 HydrophobicContact CB-CB 4.1Å; W16-I28 HydrophobicContact CB-CD1 4.19Å; W16-I28 WeakPolarHBondContact O-CB 3.43Å; W16-I28 PolarHBondContact O-N 2.79Å; W16-G29 PolarHBondContact N-O 2.91Å; W16-G29 PolarHBondContact O-N 2.76Å; W16-L59 HydrophobicContact CD2-CD2 4.24Å; W16-L59 HydrophobicContact CG-CD2 4.26Å; W16-L59 HydrophobicContact CZ2-CD2 4.09Å; W16-L59 HydrophobicContact CZ2-CG 4.2Å; W16-L59 VanDerWaalsContact NE1-CG 3.31Å; W16-Y60 PolarHBondContact NE1-O 2.78Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; W16-L61 HydrophobicContact CB-CD1 4.35Å; W16-L61 HydrophobicContact CB-CD2 4.12Å; W16-L61 HydrophobicContact CD2-CB 3.84Å; W16-L61 HydrophobicContact CD2-CD2 3.81Å; W16-L61 HydrophobicContact CD2-CG 4.31Å; W16-L61 HydrophobicContact CE3-CB 4.46Å; W16-L61 HydrophobicContact CE3-CD2 4Å; W16-L61 HydrophobicContact CG-CB 4.11Å; W16-L61 HydrophobicContact CG-CD1 4.02Å; W16-L61 HydrophobicContact CG-CD2 3.85Å; W16-L61 HydrophobicContact CG-CG 4.25Å; W16-L61 HydrophobicContact CZ2-CB 3.94Å; W16-Y75 WeakPolarHBondContact CA-O 3.48Å; W16-C76 HydrophobicContact CE3-CB 4.35Å; W16-C76 HydrophobicContact CH2-CB 4.17Å; W16-C76 HydrophobicContact CZ2-CB 4.4Å; W16-C76 HydrophobicContact CZ3-CB 4.14Å
17V98.2Very high96.7Very high4 Ų458.2 Ų58.22%0.02432%0.315CS..EExtended strand (participates in β ladder)trans-133142.2177.6-1790000107.2L25 E26 Y75 F85 W88V17-L25 HydrophobicContact CG1-CB 3.89Å; V17-L25 HydrophobicContact CG1-CD2 4.08Å; V17-L25 HydrophobicContact CG1-CG 4.44Å; V17-E26 CarbonylContact C-O 3.39Å; V17-E26 WeakPolarHBondContact CA-O 3.43Å; V17-E26 WeakPolarHBondContact CG1-O 3.22Å; V17-Y75 PolarHBondContact N-O 3.12Å; V17-Y75 PolarHBondContact O-N 3.2Å; V17-F85 HydrophobicContact CG2-CE2 4.23Å; V17-W88 HydrophobicContact CB-CH2 4.16Å; V17-W88 HydrophobicContact CB-CZ3 3.79Å; V17-W88 HydrophobicContact CG1-CH2 4.07Å; V17-W88 HydrophobicContact CG1-CZ3 3.94Å; V17-W88 HydrophobicContact CG2-CH2 3.84Å; V17-W88 HydrophobicContact CG2-CZ3 3.86Å
18R97.6Very high96.9Very high22 Ų2256.2 Ų56.28%0.08331%0.306CS..EExtended strand (participates in β ladder)trans-121.7158.9172.367.4177.3-170.7177.80.7112.6E26 I28 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.17Å; R18-E26 IonicContact CZ-OE2 2.9Å; R18-E26 PolarHBondContact N-O 2.9Å; R18-E26 IonicContact NE-OE2 2.72Å; R18-E26 PolarHBondContact NE-OE2 2.95Å; R18-E26 IonicContact NH2-OE1 3.17Å; R18-E26 IonicContact NH2-OE2 3.21Å; R18-E26 PolarHBondContact NH2-OE2 3.17Å; R18-E26 PolarHBondContact O-N 2.72Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.42Å; R18-I28 HydrophobicContact CG-CD1 4.1Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; R18-D70 IonicContact NH1-OD1 3.66Å; R18-D70 PolarHBondContact NH1-OD1 3.1Å; R18-A72 HydrophobicContact CB-CB 3.99Å; R18-A72 HydrophobicContact CG-CB 4.48Å; R18-L73 CarbonylContact C-O 3.57Å; R18-L73 WeakPolarHBondContact CA-O 3.48Å; R18-L73 WeakPolarHBondContact CB-O 3.34Å; R18-Y74 HydrophobicContact CB-CD1 3.91Å; R18-Y74 HydrophobicContact CB-CE1 3.91Å; R18-Y74 HydrophobicContact CB-CG 4.28Å
19Q98.1Very high97Very high67 Ų6752.4 Ų52.431%0.31329%0.286SS..EExtended strand (participates in β ladder)trans-135.6105.5174.4-167.5176.220.300109.6K23 L25 A72 L73 Y75Q19-K23 VanDerWaalsContact CG-O 3.3Å; Q19-K23 WeakPolarHBondContact CG-O 3.41Å; Q19-K23 PolarHBondContact NE2-O 2.89Å; Q19-K23 VanDerWaalsContact NE2-O 3.07Å; Q19-L25 HydrophobicContact CB-CD2 4.06Å; Q19-L25 HydrophobicContact CG-CD2 4.35Å; Q19-A72 WeakPolarHBondContact O-CA 3.45Å; Q19-A72 WeakPolarHBondContact O-CB 3.18Å; Q19-L73 HydrophobicContact CB-CB 4.44Å; Q19-L73 PolarHBondContact N-O 3.06Å; Q19-L73 PolarHBondContact O-N 2.86Å; Q19-Y75 HydrophobicContact CB-CE2 3.97Å
20A97.1Very high97Very high27 Ų2753.5 Ų53.522%0.22329%0.291CS..  trans-70.5152.617300000110.6G22 K23 A72A20-G22 PolarHBondContact O-N 2.81Å; A20-K23 HydrophobicContact CB-CB 4.09Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.01Å; A20-K23 PolarHBondContact O-N 3.07Å; A20-A72 HydrophobicContact CB-CB 4.49Å
21P96.3Very high97.1Very high102 Ų10251.4 Ų51.466%0.66228%0.276SS*.THydrogen-bonded Turntrans-52.5126177.3-26.934.8000112.2K23 T71P21-K23 PolarHBondContact O-N 3.29Å; P21-T71 WeakPolarHBondContact CD-O 3.47Å; P21-T71 HydrophobicContact CG-CG2 4.47Å
22G96.4Very high97.2Very high87 Ų8744.3 Ų44.390%0.89725%0.25SS*.THydrogen-bonded Turntrans70.812.1-178.900000115.3A20A20-G22 PolarHBondContact O-N 2.81Å
23K96.4Very high97.3Very high146 Ų14643.7 Ų43.764%0.63525%0.252SS*.  trans-115.1163.5177-58.8-63.1-175.9179.50111.8Q19 A20 P21Q19-K23 VanDerWaalsContact CG-O 3.3Å; Q19-K23 WeakPolarHBondContact CG-O 3.41Å; Q19-K23 PolarHBondContact NE2-O 2.89Å; Q19-K23 VanDerWaalsContact NE2-O 3.07Å; A20-K23 HydrophobicContact CB-CB 4.09Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.01Å; A20-K23 PolarHBondContact O-N 3.07Å; P21-K23 PolarHBondContact O-N 3.29Å
24G96.5Very high97.3Very high55 Ų5545.2 Ų45.257%0.56727%0.266SS*.  trans-73.8178.1170.600000112.4
25L96.9Very high97.3Very high101 Ų10147.5 Ų47.553%0.52928%0.283SS..EExtended strand (participates in β ladder)trans-66.5131.5172.9-62.9176.4000110.3V17 Q19 Y75 W88V17-L25 HydrophobicContact CG1-CB 3.89Å; V17-L25 HydrophobicContact CG1-CD2 4.08Å; V17-L25 HydrophobicContact CG1-CG 4.44Å; Q19-L25 HydrophobicContact CB-CD2 4.06Å; Q19-L25 HydrophobicContact CG-CD2 4.35Å; L25-Y75 HydrophobicContact CD2-CD2 4.48Å; L25-Y75 HydrophobicContact CD2-CE2 4.29Å; L25-W88 HydrophobicContact CD1-CH2 3.92Å; L25-W88 HydrophobicContact CD1-CZ3 4.4Å
26E96.9Very high97.2Very high66 Ų6651.5 Ų51.531%0.30831%0.311SS..EExtended strand (participates in β ladder)trans-117.9117174.4-176.1-177.4-160.700108.7V17 R18 L44V17-E26 CarbonylContact C-O 3.39Å; V17-E26 WeakPolarHBondContact CA-O 3.43Å; V17-E26 WeakPolarHBondContact CG1-O 3.22Å; R18-E26 HydrophobicContact CG-CB 4.17Å; R18-E26 IonicContact CZ-OE2 2.9Å; R18-E26 PolarHBondContact N-O 2.9Å; R18-E26 IonicContact NE-OE2 2.72Å; R18-E26 PolarHBondContact NE-OE2 2.95Å; R18-E26 IonicContact NH2-OE1 3.17Å; R18-E26 IonicContact NH2-OE2 3.21Å; R18-E26 PolarHBondContact NH2-OE2 3.17Å; R18-E26 PolarHBondContact O-N 2.72Å; E26-L44 HydrophobicContact CG-CD1 4.32Å
27W97.1Very high97.2Very high76 Ų7653.8 Ų53.829%0.28833%0.325SS..EExtended strand (participates in β ladder)trans-71.3131.4175.9178.983.4000110.1G29 E30 N39 Y40 T41 F85W27-G29 VanDerWaalsContact CZ2-C 3.47Å; W27-G29 VanDerWaalsContact CZ2-CA 3.41Å; W27-E30 HydrophobicContact CZ2-CB 3.93Å; W27-E30 HydrophobicContact CZ2-CG 3.69Å; W27-N39 HydrophobicContact CH2-CB 3.76Å; W27-N39 HydrophobicContact CZ2-CB 4.31Å; W27-Y40 VanDerWaalsContact CZ3-C 3.47Å; W27-T41 VanDerWaalsContact CE3-OG1 3.26Å; W27-T41 WeakPolarHBondContact O-CB 3.32Å; W27-T41 PolarHBondContact O-OG1 3.22Å; W27-F85 AromaticContact CD1-CZ 3.77Å; W27-F85 AromaticContact NE1-CZ 3.92Å
28I97.3Very high97.2Very high0 Ų056.6 Ų56.60%034%0.34CS..EExtended strand (participates in β ladder)trans-90.8-48.1179.7-60.6-179.2000110.1W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.1Å; W16-I28 HydrophobicContact CB-CD1 4.19Å; W16-I28 WeakPolarHBondContact O-CB 3.43Å; W16-I28 PolarHBondContact O-N 2.79Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.42Å; R18-I28 HydrophobicContact CG-CD1 4.1Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; I28-Y40 WeakPolarHBondContact O-CA 3.36Å; I28-T41 PolarHBondContact O-N 3.17Å; I28-L44 HydrophobicContact CB-CD1 4.42Å; I28-L44 HydrophobicContact CG1-CD1 4.13Å; I28-L44 HydrophobicContact CG2-CD1 4.47Å; I28-F48 HydrophobicContact CG2-CB 4.01Å; I28-F48 HydrophobicContact CG2-CD2 3.82Å; I28-F48 HydrophobicContact CG2-CG 3.99Å; I28-L61 HydrophobicContact CD1-CD2 3.9Å; I28-L61 HydrophobicContact CG2-CD1 4.39Å; I28-Y74 HydrophobicContact CD1-CD1 3.69Å; I28-Y74 HydrophobicContact CD1-CE1 3.56Å
29G97.3Very high97.2Very high0 Ų058.7 Ų58.70%035%0.353CS..EExtended strand (participates in β ladder)trans167.6176.5-172.500000112.2S15 W16 W27 N39S15-G29 CarbonylContact C-O 3.44Å; S15-G29 VanDerWaalsContact CA-O 3.26Å; S15-G29 WeakPolarHBondContact CA-O 3.48Å; S15-G29 WeakPolarHBondContact CB-O 3.4Å; W16-G29 PolarHBondContact N-O 2.91Å; W16-G29 PolarHBondContact O-N 2.76Å; W27-G29 VanDerWaalsContact CZ2-C 3.47Å; W27-G29 VanDerWaalsContact CZ2-CA 3.41Å; G29-N39 CarbonylContact C-O 3.58Å; G29-N39 WeakPolarHBondContact CA-O 3.35Å
30E97.4Very high97.1Very high24 Ų2457.6 Ų57.611%0.11235%0.346CS..EExtended strand (participates in β ladder)trans-148.3158.5179.971.2-168.8173.700111.9W13 M14 S15 W27 I38 N39 Q79W13-E30 HydrophobicContact CE3-CB 4.27Å; W13-E30 HydrophobicContact CE3-CG 3.53Å; W13-E30 HydrophobicContact CZ3-CG 3.65Å; W13-E30 WeakPolarHBondContact CZ3-OE1 3.41Å; M14-E30 CarbonylContact O-C 3.56Å; M14-E30 VanDerWaalsContact O-CA 3.22Å; M14-E30 WeakPolarHBondContact O-CA 3.11Å; M14-E30 WeakPolarHBondContact O-CB 3.48Å; S15-E30 WeakPolarHBondContact OG-CB 3.4Å; W27-E30 HydrophobicContact CZ2-CB 3.93Å; W27-E30 HydrophobicContact CZ2-CG 3.69Å; E30-I38 VanDerWaalsContact O-CA 3.29Å; E30-I38 WeakPolarHBondContact O-CA 3.3Å; E30-I38 WeakPolarHBondContact O-CG2 3.47Å; E30-N39 HydrophobicContact CG-CB 4.08Å; E30-N39 PolarHBondContact N-O 2.9Å; E30-N39 PolarHBondContact O-N 2.82Å; E30-N39 PolarHBondContact OE1-ND2 2.9Å; E30-Q79 PolarHBondContact OE2-OE1 2.97Å
31I98.3Very high97.1Very high2 Ų257.8 Ų57.81%0.0134%0.344CS..EExtended strand (participates in β ladder)trans-130.4135.5178.3-175.2161.2000110W13 M14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.42Å; M14-I31 HydrophobicContact CB-CG2 4.41Å; M14-I31 PolarHBondContact N-O 3.09Å; M14-I31 VanDerWaalsContact N-O 3.08Å; M14-I31 PolarHBondContact O-N 2.89Å; I31-I38 HydrophobicContact CB-CG1 4.4Å; I31-I38 HydrophobicContact CD1-CD1 3.91Å; I31-I38 HydrophobicContact CD1-CG1 3.98Å; 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 3.61Å; I31-R52 HydrophobicContact CD1-CG 3.94Å; I31-R52 HydrophobicContact CG1-CG 4.37Å; I31-R52 HydrophobicContact CG2-CB 4.44Å; I31-R52 HydrophobicContact CG2-CG 4.49Å; I31-L59 HydrophobicContact CG2-CD1 3.49Å; I31-L59 VanDerWaalsContact CG2-CD1 3.49Å
32N96.9Very high97Very high13 Ų1358.5 Ų58.57%0.0735%0.349CS..  trans-76.2166.1179.375.9-23.4000112.2W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.66Å; W13-N32 HydrophobicContact CE3-CB 3.93Å; W13-N32 HydrophobicContact CG-CB 4.37Å; W13-N32 HydrophobicContact CH2-CB 3.7Å; W13-N32 HydrophobicContact CZ2-CB 3.39Å; W13-N32 HydrophobicContact CZ3-CB 3.95Å; N32-D34 PolarHBondContact ND2-OD1 2.63Å; N32-D34 PolarHBondContact O-N 3.11Å; N32-D34 PolarHBondContact OD1-OD1 2.86Å; N32-D34 VanDerWaalsContact OD1-OD1 3.11Å; N32-S35 PolarHBondContact O-N 2.62Å; N32-S35 VanDerWaalsContact OD1-C 3.28Å; N32-S35 WeakPolarHBondContact OD1-CA 3.37Å; N32-S35 PolarHBondContact OD1-N 2.88Å; N32-S36 PolarHBondContact ND2-OG 3.13Å; N32-S36 PolarHBondContact OD1-N 2.89Å; N32-T37 PolarHBondContact N-O 3.49Å; N32-T37 VanDerWaalsContact N-O 3.12Å; N32-T37 PolarHBondContact ND2-N 2.88Å; N32-T37 PolarHBondContact OD1-N 3.27Å; N32-T37 PolarHBondContact OD1-O 2.86Å; N32-T37 VanDerWaalsContact OD1-O 3.12Å; N32-R52 VanDerWaalsContact O-CD 3.32Å; N32-R52 WeakPolarHBondContact O-CD 3.39Å; N32-R52 PolarHBondContact O-NH1 3.49Å
33P97.1Very high96.7Very high33 Ų3358.6 Ų58.621%0.21434%0.336CS..THydrogen-bonded Turntrans-42.8-48.7177.8-42.445000117.3S10 R52 N54S10-P33 VanDerWaalsContact O-CB 3.25Å; S10-P33 WeakPolarHBondContact O-CB 3.19Å; P33-R52 VanDerWaalsContact CA-NH1 3.3Å; P33-N54 PolarHBondContact O-ND2 2.82Å
34D96.6Very high96.5Very high111 Ų11151.9 Ų51.959%0.59431%0.307SS*.THydrogen-bonded Turntrans-94.83.3-173.967.82.2000113.3N32 S36N32-D34 PolarHBondContact ND2-OD1 2.63Å; N32-D34 PolarHBondContact O-N 3.11Å; N32-D34 PolarHBondContact OD1-OD1 2.86Å; N32-D34 VanDerWaalsContact OD1-OD1 3.11Å; D34-S36 VanDerWaalsContact CG-OG 3.29Å; D34-S36 PolarHBondContact O-N 3.41Å; D34-S36 VanDerWaalsContact OD1-CB 3.28Å; D34-S36 WeakPolarHBondContact OD1-CB 3.41Å; D34-S36 PolarHBondContact OD1-N 3.31Å; D34-S36 PolarHBondContact OD1-OG 2.85Å; D34-S36 PolarHBondContact OD2-OG 3.39Å
35S97.6Very high96.2Very high53 Ų5355.4 Ų55.437%0.37131%0.306SS..SBendtrans62.911.2-177.6-46.30000115.4N32 T37 R52N32-S35 PolarHBondContact O-N 2.62Å; N32-S35 VanDerWaalsContact OD1-C 3.28Å; N32-S35 WeakPolarHBondContact OD1-CA 3.37Å; N32-S35 PolarHBondContact OD1-N 2.88Å; S35-T37 VanDerWaalsContact C-N 3.3Å; S35-R52 WeakPolarHBondContact OG-CD 3.02Å; S35-R52 WeakPolarHBondContact OG-CG 3.39Å
36S97.7Very high95.9Very high84 Ų8457.6 Ų57.659%0.58732%0.319SS*.SBendtrans-73.2-23.4177.965.10000113.1N32 D34N32-S36 PolarHBondContact ND2-OG 3.13Å; N32-S36 PolarHBondContact OD1-N 2.89Å; D34-S36 VanDerWaalsContact CG-OG 3.29Å; D34-S36 PolarHBondContact O-N 3.41Å; D34-S36 VanDerWaalsContact OD1-CB 3.28Å; D34-S36 WeakPolarHBondContact OD1-CB 3.41Å; D34-S36 PolarHBondContact OD1-N 3.31Å; D34-S36 PolarHBondContact OD1-OG 2.85Å; D34-S36 PolarHBondContact OD2-OG 3.39Å
37T97.8Very high95.7Very high56 Ų5656.4 Ų56.434%0.34431%0.313SS..  trans-128.3131.5-178.5-54.50000110.9W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.9Å; W13-T37 HydrophobicContact CZ3-CG2 4.47Å; N32-T37 PolarHBondContact N-O 3.49Å; N32-T37 VanDerWaalsContact N-O 3.12Å; N32-T37 PolarHBondContact ND2-N 2.88Å; N32-T37 PolarHBondContact OD1-N 3.27Å; N32-T37 PolarHBondContact OD1-O 2.86Å; N32-T37 VanDerWaalsContact OD1-O 3.12Å; S35-T37 VanDerWaalsContact C-N 3.3Å
38I97.8Very high95.6Very high64 Ų6452.9 Ų52.933%0.32830%0.299SS..EExtended strand (participates in β ladder)trans-133.9122.3173.5-46.2178.5000108.8E30 I31 Y40 I50E30-I38 VanDerWaalsContact O-CA 3.29Å; E30-I38 WeakPolarHBondContact O-CA 3.3Å; E30-I38 WeakPolarHBondContact O-CG2 3.47Å; I31-I38 HydrophobicContact CB-CG1 4.4Å; I31-I38 HydrophobicContact CD1-CD1 3.91Å; I31-I38 HydrophobicContact CD1-CG1 3.98Å; I31-I38 HydrophobicContact CG1-CD1 4.47Å; I31-I38 HydrophobicContact CG1-CG1 3.98Å; I38-Y40 HydrophobicContact CB-CE2 3.97Å; I38-Y40 HydrophobicContact CG2-CD2 4.02Å; I38-Y40 HydrophobicContact CG2-CE1 4.4Å; I38-Y40 HydrophobicContact CG2-CE2 3.26Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.5Å; I38-I50 HydrophobicContact CG2-CB 4.21Å
39N96.9Very high95.6Very high66 Ų6656.8 Ų56.835%0.35332%0.319SS..EExtended strand (participates in β ladder)trans-104.4148175.2-58.3-43.7000109.8W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.76Å; W27-N39 HydrophobicContact CZ2-CB 4.31Å; G29-N39 CarbonylContact C-O 3.58Å; G29-N39 WeakPolarHBondContact CA-O 3.35Å; E30-N39 HydrophobicContact CG-CB 4.08Å; E30-N39 PolarHBondContact N-O 2.9Å; E30-N39 PolarHBondContact O-N 2.82Å; E30-N39 PolarHBondContact OE1-ND2 2.9Å
40Y97.3Very high95.6Very high44 Ų4456.9 Ų56.917%0.17332%0.32CS..EExtended strand (participates in β ladder)trans-137.7154180-69.5-87.7000111W27 I28 I38 K45 F48 I50W27-Y40 VanDerWaalsContact CZ3-C 3.47Å; I28-Y40 WeakPolarHBondContact O-CA 3.36Å; I38-Y40 HydrophobicContact CB-CE2 3.97Å; I38-Y40 HydrophobicContact CG2-CD2 4.02Å; I38-Y40 HydrophobicContact CG2-CE1 4.4Å; I38-Y40 HydrophobicContact CG2-CE2 3.26Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.5Å; Y40-K45 HydrophobicContact CD2-CD 4.44Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.12Å; Y40-K45 HydrophobicContact CG-CG 4.05Å; Y40-F48 VanDerWaalsContact CE1-O 3.25Å; Y40-F48 WeakPolarHBondContact CE1-O 3.19Å; Y40-I50 HydrophobicContact CD1-CD1 4.33Å; Y40-I50 HydrophobicContact CE1-CB 4.47Å; Y40-I50 HydrophobicContact CE1-CD1 3.82Å; Y40-I50 HydrophobicContact CE1-CG1 3.81Å; Y40-I50 PolarHBondContact OH-N 3.27Å
41T96Very high95.7Very high31 Ų3158.1 Ų58.119%0.1933%0.331CS..  trans-64.6125.8157.5-68.10000108.7W27 I28 S43 L44 K45W27-T41 VanDerWaalsContact CE3-OG1 3.26Å; W27-T41 WeakPolarHBondContact O-CB 3.32Å; W27-T41 PolarHBondContact O-OG1 3.22Å; I28-T41 PolarHBondContact O-N 3.17Å; T41-S43 VanDerWaalsContact C-N 3.27Å; T41-S43 WeakPolarHBondContact CG2-OG 3.33Å; T41-S43 PolarHBondContact O-N 3.09Å; T41-S43 VanDerWaalsContact O-N 3.13Å; T41-L44 HydrophobicContact CG2-CD1 4.36Å; T41-L44 HydrophobicContact CG2-CG 4.19Å; T41-L44 PolarHBondContact O-N 2.87Å; T41-K45 PolarHBondContact O-N 2.83Å
42P94.5Very high95.7Very high117 Ų11759.2 Ų59.276%0.7634%0.335SS*.THydrogen-bonded Turntrans-53.9-38.5-171.8-30.835.9000114.8L44P42-L44 PolarHBondContact O-N 2.85Å
43S91.1Very high95.7Very high88 Ų8860.7 Ų60.762%0.61534%0.343SS*.THydrogen-bonded Turntrans-69.6-14.8179.1540000114.3T41T41-S43 VanDerWaalsContact C-N 3.27Å; T41-S43 WeakPolarHBondContact CG2-OG 3.33Å; T41-S43 PolarHBondContact O-N 3.09Å; T41-S43 VanDerWaalsContact O-N 3.13Å
44L91.4Very high95.8Very high6 Ų662 Ų623%0.03135%0.348CS..THydrogen-bonded Turntrans-111.3-14.1-172.5-59.5-172.8000113.2E26 I28 T41 P42 D46 K47 F48E26-L44 HydrophobicContact CG-CD1 4.32Å; I28-L44 HydrophobicContact CB-CD1 4.42Å; I28-L44 HydrophobicContact CG1-CD1 4.13Å; I28-L44 HydrophobicContact CG2-CD1 4.47Å; T41-L44 HydrophobicContact CG2-CD1 4.36Å; T41-L44 HydrophobicContact CG2-CG 4.19Å; T41-L44 PolarHBondContact O-N 2.87Å; P42-L44 PolarHBondContact O-N 2.85Å; L44-D46 VanDerWaalsContact C-N 3.3Å; L44-D46 PolarHBondContact O-N 3.36Å; L44-K47 PolarHBondContact O-N 3.16Å; L44-K47 VanDerWaalsContact O-N 3.12Å; L44-F48 HydrophobicContact CB-CD2 3.93Å; L44-F48 HydrophobicContact CB-CE2 4.25Å; L44-F48 HydrophobicContact CD2-CE2 4.19Å; L44-F48 WeakPolarHBondContact O-CD2 2.97Å; L44-F48 PolarHBondContact O-N 3.12Å
45K89.9Confident95.8Very high128 Ų12861.3 Ų61.356%0.55736%0.358SS*.THydrogen-bonded Turntrans-56.3-37.3-174.7-177.1178.1175.8-178.10114.1Y40 T41 K47Y40-K45 HydrophobicContact CD2-CD 4.44Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.12Å; Y40-K45 HydrophobicContact CG-CG 4.05Å; T41-K45 PolarHBondContact O-N 2.83Å; K45-K47 VanDerWaalsContact C-N 3.32Å; K45-K47 PolarHBondContact O-N 2.91Å
46D90.9Very high95.8Very high147 Ų14765.1 Ų65.179%0.78637%0.368SS*.THydrogen-bonded Turntrans-82.6-11-176.2-63.5-27.1000113.5L44L44-D46 VanDerWaalsContact C-N 3.3Å; L44-D46 PolarHBondContact O-N 3.36Å
47K92.8Very high95.8Very high42 Ų4264.1 Ų64.118%0.18336%0.356CS..THydrogen-bonded Turntrans-98.3-35.6-179.6-70.6-172.5172.3-165.40112.3L44 K45 S64 E69 D70L44-K47 PolarHBondContact O-N 3.16Å; L44-K47 VanDerWaalsContact O-N 3.12Å; K45-K47 VanDerWaalsContact C-N 3.32Å; K45-K47 PolarHBondContact O-N 2.91Å; K47-S64 PolarHBondContact O-N 3.24Å; K47-S64 PolarHBondContact O-OG 3.24Å; K47-S64 VanDerWaalsContact O-OG 3.09Å; K47-E69 IonicContact NZ-OE1 3.11Å; K47-E69 PolarHBondContact NZ-OE1 3.13Å; K47-E69 VanDerWaalsContact NZ-OE1 3.11Å; K47-D70 IonicContact NZ-OD1 2.82Å; K47-D70 PolarHBondContact NZ-OD1 2.77Å; K47-D70 IonicContact NZ-OD2 2.9Å; K47-D70 PolarHBondContact NZ-OD2 2.84Å
48F95.1Very high95.9Very high1 Ų162.2 Ų62.20%0.00434%0.344CS..EExtended strand (participates in β ladder)trans-116.5136.2-170.4-60.5-68.2000112.2I28 Y40 L44 L61 Q62 M63 Y74I28-F48 HydrophobicContact CG2-CB 4.01Å; I28-F48 HydrophobicContact CG2-CD2 3.82Å; I28-F48 HydrophobicContact CG2-CG 3.99Å; Y40-F48 VanDerWaalsContact CE1-O 3.25Å; Y40-F48 WeakPolarHBondContact CE1-O 3.19Å; L44-F48 HydrophobicContact CB-CD2 3.93Å; L44-F48 HydrophobicContact CB-CE2 4.25Å; L44-F48 HydrophobicContact CD2-CE2 4.19Å; L44-F48 WeakPolarHBondContact O-CD2 2.97Å; L44-F48 PolarHBondContact O-N 3.12Å; F48-L61 HydrophobicContact CB-CD1 3.82Å; F48-L61 HydrophobicContact CD1-CD1 4.14Å; F48-L61 HydrophobicContact CD1-CD2 4.29Å; F48-L61 HydrophobicContact CD1-CG 4.13Å; F48-L61 HydrophobicContact CG-CD1 4.24Å; F48-Q62 WeakPolarHBondContact CA-O 3.22Å; F48-M63 HydrophobicContact CD1-CB 4.03Å; F48-M63 HydrophobicContact CD1-CG 3.7Å; F48-M63 HydrophobicContact CD1-SD 4.46Å; F48-M63 HydrophobicContact CE1-CB 3.95Å; F48-M63 HydrophobicContact CE1-CE 4.18Å; F48-M63 HydrophobicContact CE1-CG 3.64Å; F48-M63 HydrophobicContact CE1-SD 3.86Å; F48-Y74 HydrophobicContact CE1-CE1 4.11Å; F48-Y74 HydrophobicContact CZ-CE1 4.22Å
49I96.8Very high95.9Very high82 Ų8259.1 Ų59.142%0.42133%0.328SS..EExtended strand (participates in β ladder)trans-118.8117.9172.8-57.5172.1000107.7Q62I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 3.01Å; I49-Q62 PolarHBondContact O-N 2.92Å
50I98.2Very high96Very high3 Ų359.5 Ų59.52%0.01533%0.325CS..EExtended strand (participates in β ladder)trans-91.3134.9174.9-59173.5000108.6I31 I38 Y40 L59 L61I31-I50 HydrophobicContact CB-CG2 3.84Å; I31-I50 HydrophobicContact CG2-CG2 3.61Å; I38-I50 HydrophobicContact CG2-CB 4.21Å; Y40-I50 HydrophobicContact CD1-CD1 4.33Å; Y40-I50 HydrophobicContact CE1-CB 4.47Å; Y40-I50 HydrophobicContact CE1-CD1 3.82Å; Y40-I50 HydrophobicContact CE1-CG1 3.81Å; Y40-I50 PolarHBondContact OH-N 3.27Å; I50-L59 HydrophobicContact CG2-CD1 4.01Å; I50-L61 HydrophobicContact CG1-CD1 3.75Å
51S98.4Very high96Very high50 Ų5058.4 Ų58.435%0.3532%0.322SS..EExtended strand (participates in β ladder)trans-146.4165.2171.263.20000110.3Y60S51-Y60 PolarHBondContact N-O 3.25Å; S51-Y60 PolarHBondContact O-N 3.07Å; S51-Y60 WeakPolarHBondContact OG-CB 3.49Å
52R98.5Very high96.1Very high25 Ų2562.6 Ų62.69%0.09434%0.34CS..EExtended strand (participates in β ladder)trans-141.4153.7-178.364.8-175.8-66.8159.32.5111.6F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 HydrophobicContact CE1-CB 4.18Å; F9-R52 HydrophobicContact CZ-CB 4.14Å; F9-R52 PolarHBondContact O-NH2 3.14Å; Y12-R52 PolarHBondContact O-NH1 2.9Å; I31-R52 HydrophobicContact CD1-CG 3.94Å; I31-R52 HydrophobicContact CG1-CG 4.37Å; I31-R52 HydrophobicContact CG2-CB 4.44Å; I31-R52 HydrophobicContact CG2-CG 4.49Å; N32-R52 VanDerWaalsContact O-CD 3.32Å; N32-R52 WeakPolarHBondContact O-CD 3.39Å; N32-R52 PolarHBondContact O-NH1 3.49Å; P33-R52 VanDerWaalsContact CA-NH1 3.3Å; S35-R52 WeakPolarHBondContact OG-CD 3.02Å; S35-R52 WeakPolarHBondContact OG-CG 3.39Å; R52-N54 PolarHBondContact NE-OD1 2.02Å; R52-N54 PolarHBondContact NH2-OD1 2.85Å; R52-T58 CarbonylContact C-O 3.59Å; R52-T58 WeakPolarHBondContact CA-O 3.26Å; R52-L59 HydrophobicContact CB-CD1 4.17Å
53D98.3Very high96.1Very high43 Ų4360 Ų6023%0.2332%0.318CS..EExtended strand (participates in β ladder)trans-126.5107.4171.4-177.3-23.3000108.2A55 K56 N57 T58 Y60D53-A55 WeakPolarHBondContact OD1-CB 3.36Å; D53-A55 PolarHBondContact OD1-N 2.78Å; D53-K56 HydrophobicContact CB-CB 4.22Å; D53-K56 PolarHBondContact O-N 3.11Å; D53-K56 PolarHBondContact OD1-N 3.2Å; D53-K56 VanDerWaalsContact OD1-N 3.08Å; D53-K56 WeakPolarHBondContact OD2-CD 3.19Å; D53-K56 WeakPolarHBondContact OD2-CE 3.49Å; D53-K56 WeakPolarHBondContact OD2-CG 2.98Å; D53-K56 IonicContact OD2-NZ 3.45Å; D53-K56 PolarHBondContact OD2-NZ 3.48Å; D53-N57 PolarHBondContact O-N 2.82Å; D53-T58 PolarHBondContact N-O 3.07Å; D53-T58 PolarHBondContact O-N 2.92Å; D53-Y60 HydrophobicContact CB-CE2 3.85Å
54N97.9Very high96.1Very high60 Ų6057.8 Ų57.832%0.32130%0.303SS..THydrogen-bonded Turntrans-72.1-29-178.4-72.6-17.5000112.5F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CD1-OD1 3.04Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.48Å; P33-N54 PolarHBondContact O-ND2 2.82Å; R52-N54 PolarHBondContact NE-OD1 2.02Å; R52-N54 PolarHBondContact NH2-OD1 2.85Å; N54-K56 VanDerWaalsContact C-N 3.25Å; N54-K56 PolarHBondContact O-N 2.82Å; N54-N57 PolarHBondContact O-N 3.08Å; N54-N57 PolarHBondContact O-OD1 2.91Å
55A97.1Very high95.9Very high97 Ų9766.1 Ų66.180%0.80234%0.339SS*.THydrogen-bonded Turntrans-69.4-29.2176.800000111.5D53D53-A55 WeakPolarHBondContact OD1-CB 3.36Å; D53-A55 PolarHBondContact OD1-N 2.78Å
56K97.9Very high95.9Very high134 Ų13462.9 Ų62.958%0.58333%0.33SS*.THydrogen-bonded Turntrans-99.52.7177.1-61.2-178.2-166.51600114.1D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.22Å; D53-K56 PolarHBondContact O-N 3.11Å; D53-K56 PolarHBondContact OD1-N 3.2Å; D53-K56 VanDerWaalsContact OD1-N 3.08Å; D53-K56 WeakPolarHBondContact OD2-CD 3.19Å; D53-K56 WeakPolarHBondContact OD2-CE 3.49Å; D53-K56 WeakPolarHBondContact OD2-CG 2.98Å; D53-K56 IonicContact OD2-NZ 3.45Å; D53-K56 PolarHBondContact OD2-NZ 3.48Å; N54-K56 VanDerWaalsContact C-N 3.25Å; N54-K56 PolarHBondContact O-N 2.82Å; K56-T58 PolarHBondContact O-N 2.85Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3Å
57N97.9Very high96.1Very high62 Ų6262.9 Ų62.933%0.33232%0.319SS..THydrogen-bonded Turntrans46.739.8-172.1-61.9-39000113.1A4 F9 D53 N54A4-N57 PolarHBondContact N-O 2.95Å; F9-N57 HydrophobicContact CB-CB 3.92Å; F9-N57 WeakPolarHBondContact CB-OD1 3.48Å; F9-N57 HydrophobicContact CD1-CB 4.4Å; F9-N57 HydrophobicContact CG-CB 4.16Å; D53-N57 PolarHBondContact O-N 2.82Å; N54-N57 PolarHBondContact O-N 3.08Å; N54-N57 PolarHBondContact O-OD1 2.91Å
58T98.6Very high96.1Very high16 Ų1664.5 Ų64.510%0.09834%0.335CS..EExtended strand (participates in β ladder)trans-123.7131-169.5-61.50000111.8C2 R52 D53 K56 Y60C2-T58 CarbonylContact O-C 3.53Å; C2-T58 WeakPolarHBondContact O-CA 3.21Å; R52-T58 CarbonylContact C-O 3.59Å; R52-T58 WeakPolarHBondContact CA-O 3.26Å; D53-T58 PolarHBondContact N-O 3.07Å; D53-T58 PolarHBondContact O-N 2.92Å; K56-T58 PolarHBondContact O-N 2.85Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3Å; T58-Y60 HydrophobicContact CG2-CD1 4.33Å; T58-Y60 HydrophobicContact CG2-CD2 4.3Å; T58-Y60 HydrophobicContact CG2-CE1 3.72Å; T58-Y60 HydrophobicContact CG2-CE2 3.69Å
59L98.8Very high96Very high0 Ų069.1 Ų69.10%036%0.357CS..EExtended strand (participates in β ladder)trans-96.7140.9171.1-171.971.3000110.3S1 C2 F9 M14 W16 I31 I50 R52 C76S1-L59 CarbonylContact C-O 3.58Å; S1-L59 WeakPolarHBondContact CA-O 3.33Å; C2-L59 HydrophobicContact CB-CB 4.45Å; C2-L59 PolarHBondContact N-O 3.07Å; C2-L59 PolarHBondContact O-N 3.23Å; F9-L59 HydrophobicContact CE2-CB 4.31Å; F9-L59 HydrophobicContact CZ-CB 4.19Å; M14-L59 HydrophobicContact CB-CD1 3.8Å; M14-L59 HydrophobicContact CB-CD2 3.91Å; M14-L59 HydrophobicContact CB-CG 4.37Å; W16-L59 HydrophobicContact CD2-CD2 4.24Å; W16-L59 HydrophobicContact CG-CD2 4.26Å; W16-L59 HydrophobicContact CZ2-CD2 4.09Å; W16-L59 HydrophobicContact CZ2-CG 4.2Å; W16-L59 VanDerWaalsContact NE1-CG 3.31Å; 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 4.17Å; L59-C76 HydrophobicContact CD2-CB 4.07Å
60Y98.6Very high95.9Very high73 Ų7365.3 Ų65.329%0.28634%0.338SS..EExtended strand (participates in β ladder)trans-122.1147.8179.1-58.1-87.7000110.7W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 2.78Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; S51-Y60 PolarHBondContact N-O 3.25Å; S51-Y60 PolarHBondContact O-N 3.07Å; S51-Y60 WeakPolarHBondContact OG-CB 3.49Å; D53-Y60 HydrophobicContact CB-CE2 3.85Å; T58-Y60 HydrophobicContact CG2-CD1 4.33Å; T58-Y60 HydrophobicContact CG2-CD2 4.3Å; T58-Y60 HydrophobicContact CG2-CE1 3.72Å; T58-Y60 HydrophobicContact CG2-CE2 3.69Å
61L98.3Very high95.8Very high21 Ų2166.6 Ų66.611%0.1135%0.346CS..EExtended strand (participates in β ladder)trans-130.9102.7170.2-172.362.7000106.2W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.35Å; W16-L61 HydrophobicContact CB-CD2 4.12Å; W16-L61 HydrophobicContact CD2-CB 3.84Å; W16-L61 HydrophobicContact CD2-CD2 3.81Å; W16-L61 HydrophobicContact CD2-CG 4.31Å; W16-L61 HydrophobicContact CE3-CB 4.46Å; W16-L61 HydrophobicContact CE3-CD2 4Å; W16-L61 HydrophobicContact CG-CB 4.11Å; W16-L61 HydrophobicContact CG-CD1 4.02Å; W16-L61 HydrophobicContact CG-CD2 3.85Å; W16-L61 HydrophobicContact CG-CG 4.25Å; W16-L61 HydrophobicContact CZ2-CB 3.94Å; I28-L61 HydrophobicContact CD1-CD2 3.9Å; I28-L61 HydrophobicContact CG2-CD1 4.39Å; F48-L61 HydrophobicContact CB-CD1 3.82Å; F48-L61 HydrophobicContact CD1-CD1 4.14Å; F48-L61 HydrophobicContact CD1-CD2 4.29Å; F48-L61 HydrophobicContact CD1-CG 4.13Å; F48-L61 HydrophobicContact CG-CD1 4.24Å; I50-L61 HydrophobicContact CG1-CD1 3.75Å; L61-M63 HydrophobicContact CD2-CE 3.45Å; L61-M63 VanDerWaalsContact CD2-CE 3.45Å; L61-M63 HydrophobicContact CG-CE 4Å; L61-M63 HydrophobicContact CG-CG 4.32Å; L61-Y74 HydrophobicContact CD2-CD1 3.74Å; L61-Y74 HydrophobicContact CD2-CE1 4.06Å
62Q97.6Very high95.8Very high120 Ų12064.4 Ų64.456%0.56133%0.33SS*.EExtended strand (participates in β ladder)trans-84.5129.1170.9176.2176.1-14.400108.1F48 I49F48-Q62 WeakPolarHBondContact CA-O 3.22Å; I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 3.01Å; I49-Q62 PolarHBondContact O-N 2.92Å
63M94.9Very high95.8Very high61 Ų6166 Ų6630%0.334%0.34SS..EExtended strand (participates in β ladder)trans-113.3131.4-177.6-46.4-174.217000108.7F48 L61 V66 Y74 L94F48-M63 HydrophobicContact CD1-CB 4.03Å; F48-M63 HydrophobicContact CD1-CG 3.7Å; F48-M63 HydrophobicContact CD1-SD 4.46Å; F48-M63 HydrophobicContact CE1-CB 3.95Å; F48-M63 HydrophobicContact CE1-CE 4.18Å; F48-M63 HydrophobicContact CE1-CG 3.64Å; F48-M63 HydrophobicContact CE1-SD 3.86Å; L61-M63 HydrophobicContact CD2-CE 3.45Å; L61-M63 VanDerWaalsContact CD2-CE 3.45Å; L61-M63 HydrophobicContact CG-CE 4Å; L61-M63 HydrophobicContact CG-CG 4.32Å; M63-V66 HydrophobicContact CB-CG1 3.61Å; M63-V66 HydrophobicContact SD-CG1 4.4Å; M63-Y74 HydrophobicContact CE-CD1 3.47Å; M63-Y74 VanDerWaalsContact CE-CD1 3.47Å; M63-Y74 HydrophobicContact CE-CD2 4.24Å; M63-Y74 HydrophobicContact CE-CE1 3.35Å; M63-Y74 HydrophobicContact CE-CE2 4.17Å; M63-Y74 HydrophobicContact CE-CG 3.91Å; M63-Y74 HydrophobicContact SD-CE1 4.37Å; M63-L94 HydrophobicContact CE-CD2 4.34Å; M63-L94 HydrophobicContact SD-CD2 3.48Å; M63-L94 WeakPolarHBondContact SD-CD2 3.25Å
64S90.4Very high95.8Very high43 Ų4364.1 Ų64.130%0.30133%0.33SS..  trans-124.8144.5179.167.60000110.5K47 V66K47-S64 PolarHBondContact O-N 3.24Å; K47-S64 PolarHBondContact O-OG 3.24Å; K47-S64 VanDerWaalsContact O-OG 3.09Å; S64-V66 VanDerWaalsContact C-N 3.25Å; S64-V66 PolarHBondContact O-N 2.98Å
65K87.3Confident95.8Very high180 Ų18063 Ų6378%0.78332%0.321SS*.SBendtrans52.642.6-179.8-54.6175.3-177.2172.80112.7
66V90.7Very high95.9Very high61 Ų6158.9 Ų58.937%0.3729%0.287SS..  trans-59.9139.8177.4-66.80000110.7M63 S64 V96M63-V66 HydrophobicContact CB-CG1 3.61Å; M63-V66 HydrophobicContact SD-CG1 4.4Å; S64-V66 VanDerWaalsContact C-N 3.25Å; S64-V66 PolarHBondContact O-N 2.98Å; V66-V96 HydrophobicContact CB-CG2 4.24Å; V66-V96 HydrophobicContact CG2-CG2 4.33Å
67R93.6Very high95.9Very high146 Ų14652.5 Ų52.555%0.55126%0.259SS*.  trans-130.7173.7179.8-66.8168.3177.7-172.51.1110.2E69 D70 V96R67-E69 HydrophobicContact CB-CG 4.34Å; R67-E69 WeakPolarHBondContact CB-OE2 3.29Å; R67-E69 WeakPolarHBondContact CD-OE1 3.4Å; R67-E69 IonicContact NH1-OE1 3.74Å; R67-E69 PolarHBondContact O-N 2.96Å; R67-D70 PolarHBondContact N-OD2 3.11Å; R67-D70 WeakPolarHBondContact O-CB 3.22Å; R67-D70 PolarHBondContact O-N 2.8Å; R67-V96 WeakPolarHBondContact O-CB 3.28Å
68S94.3Very high95.8Very high76 Ų7650.5 Ų50.553%0.53125%0.247SC..G310 helixtrans-56.7-32.7-179.654.20000112.8D70 T71 V96S68-D70 PolarHBondContact O-N 3.03Å; S68-T71 WeakPolarHBondContact O-CB 3.25Å; S68-T71 PolarHBondContact O-N 3.34Å; S68-T71 VanDerWaalsContact O-N 3.14Å; S68-T71 PolarHBondContact O-OG1 3.11Å; S68-T71 VanDerWaalsContact O-OG1 3.11Å; S68-V96 WeakPolarHBondContact CA-O 3.45Å
69E92.3Very high95.5Very high99 Ų9951.1 Ų51.146%0.46325%0.249SC..G310 helixtrans-65.5-15.8175.170.9-99.9-159.200114.6K47 R67 T71K47-E69 IonicContact NZ-OE1 3.11Å; K47-E69 PolarHBondContact NZ-OE1 3.13Å; K47-E69 VanDerWaalsContact NZ-OE1 3.11Å; R67-E69 HydrophobicContact CB-CG 4.34Å; R67-E69 WeakPolarHBondContact CB-OE2 3.29Å; R67-E69 WeakPolarHBondContact CD-OE1 3.4Å; R67-E69 IonicContact NH1-OE1 3.74Å; R67-E69 PolarHBondContact O-N 2.96Å; E69-T71 VanDerWaalsContact C-N 3.29Å
70D94.4Very high94.8Very high2 Ų251.9 Ų51.91%0.01125%0.254CS..G310 helixtrans-89.84178.1-59-54.3000112R18 K47 R67 S68 A72 Y74R18-D70 IonicContact NH1-OD1 3.66Å; R18-D70 PolarHBondContact NH1-OD1 3.1Å; K47-D70 IonicContact NZ-OD1 2.82Å; K47-D70 PolarHBondContact NZ-OD1 2.77Å; K47-D70 IonicContact NZ-OD2 2.9Å; K47-D70 PolarHBondContact NZ-OD2 2.84Å; R67-D70 PolarHBondContact N-OD2 3.11Å; R67-D70 WeakPolarHBondContact O-CB 3.22Å; R67-D70 PolarHBondContact O-N 2.8Å; S68-D70 PolarHBondContact O-N 3.03Å; D70-A72 PolarHBondContact O-N 2.74Å; D70-Y74 PolarHBondContact O-OH 3.28Å
71T97.1Very high93.7Very high30 Ų3055.3 Ų55.318%0.18428%0.275CS..  trans-63.8114.2171.1-66.30000110.4P21 S68 E69 L94 T95 V96P21-T71 WeakPolarHBondContact CD-O 3.47Å; P21-T71 HydrophobicContact CG-CG2 4.47Å; S68-T71 WeakPolarHBondContact O-CB 3.25Å; S68-T71 PolarHBondContact O-N 3.34Å; S68-T71 VanDerWaalsContact O-N 3.14Å; S68-T71 PolarHBondContact O-OG1 3.11Å; S68-T71 VanDerWaalsContact O-OG1 3.11Å; E69-T71 VanDerWaalsContact C-N 3.29Å; T71-L94 WeakPolarHBondContact CA-O 3.45Å; T71-T95 HydrophobicContact CG2-CG2 4.33Å; T71-V96 PolarHBondContact OG1-N 2.97Å; T71-V96 PolarHBondContact OG1-O 3.21Å
72A97.6Very high92.9Very high3 Ų360.1 Ų60.13%0.02530%0.299CS..EExtended strand (participates in β ladder)trans-163.7165.7-176.400000112.1R18 Q19 A20 D70 Y74 L94R18-A72 HydrophobicContact CB-CB 3.99Å; R18-A72 HydrophobicContact CG-CB 4.48Å; Q19-A72 WeakPolarHBondContact O-CA 3.45Å; Q19-A72 WeakPolarHBondContact O-CB 3.18Å; A20-A72 HydrophobicContact CB-CB 4.49Å; D70-A72 PolarHBondContact O-N 2.74Å; A72-Y74 HydrophobicContact CB-CD2 4.21Å; A72-Y74 HydrophobicContact CB-CE2 3.74Å; A72-Y74 WeakPolarHBondContact O-CD2 3.49Å; A72-L94 PolarHBondContact N-O 3.43Å; A72-L94 VanDerWaalsContact N-O 3.07Å; A72-L94 PolarHBondContact O-N 2.97Å
73L98.3Very high92Very high58 Ų5860.3 Ų60.330%0.30430%0.304SS..EExtended strand (participates in β ladder)trans-79.1132.6157.7-85.4154.6000109.3R18 Q19 Y75 T92 T93R18-L73 CarbonylContact C-O 3.57Å; R18-L73 WeakPolarHBondContact CA-O 3.48Å; R18-L73 WeakPolarHBondContact CB-O 3.34Å; Q19-L73 HydrophobicContact CB-CB 4.44Å; Q19-L73 PolarHBondContact N-O 3.06Å; Q19-L73 PolarHBondContact O-N 2.86Å; L73-Y75 HydrophobicContact CB-CE2 3.68Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.41Å; L73-T92 CarbonylContact C-O 3.49Å; L73-T92 WeakPolarHBondContact CA-O 3.22Å; L73-T93 WeakPolarHBondContact CD2-OG1 3.39Å
74Y98.5Very high91.6Very high4 Ų465.2 Ų65.22%0.01632%0.32CS..EExtended strand (participates in β ladder)trans-115.7124.7-179.9-74.1-100.3000110.4R18 I28 F48 L61 M63 D70 A72 G91 T92 L94R18-Y74 HydrophobicContact CB-CD1 3.91Å; R18-Y74 HydrophobicContact CB-CE1 3.91Å; R18-Y74 HydrophobicContact CB-CG 4.28Å; I28-Y74 HydrophobicContact CD1-CD1 3.69Å; I28-Y74 HydrophobicContact CD1-CE1 3.56Å; F48-Y74 HydrophobicContact CE1-CE1 4.11Å; F48-Y74 HydrophobicContact CZ-CE1 4.22Å; L61-Y74 HydrophobicContact CD2-CD1 3.74Å; L61-Y74 HydrophobicContact CD2-CE1 4.06Å; M63-Y74 HydrophobicContact CE-CD1 3.47Å; M63-Y74 VanDerWaalsContact CE-CD1 3.47Å; M63-Y74 HydrophobicContact CE-CD2 4.24Å; M63-Y74 HydrophobicContact CE-CE1 3.35Å; M63-Y74 HydrophobicContact CE-CE2 4.17Å; M63-Y74 HydrophobicContact CE-CG 3.91Å; M63-Y74 HydrophobicContact SD-CE1 4.37Å; D70-Y74 PolarHBondContact O-OH 3.28Å; A72-Y74 HydrophobicContact CB-CD2 4.21Å; A72-Y74 HydrophobicContact CB-CE2 3.74Å; A72-Y74 WeakPolarHBondContact O-CD2 3.49Å; Y74-G91 CarbonylContact O-C 3.4Å; Y74-G91 WeakPolarHBondContact O-CA 3.05Å; Y74-T92 PolarHBondContact N-O 2.64Å; Y74-T92 PolarHBondContact O-N 2.72Å; Y74-L94 HydrophobicContact CD2-CB 3.96Å; Y74-L94 HydrophobicContact CE2-CB 3.78Å; Y74-L94 HydrophobicContact CE2-CD2 4.03Å
75Y98.6Very high91.7Very high36 Ų3666.3 Ų66.314%0.14132%0.32CS..EExtended strand (participates in β ladder)trans-116.1138-177.3-53.9-87.9000110.2W16 V17 Q19 L25 L73 W88 G89W16-Y75 WeakPolarHBondContact CA-O 3.48Å; V17-Y75 PolarHBondContact N-O 3.12Å; V17-Y75 PolarHBondContact O-N 3.2Å; Q19-Y75 HydrophobicContact CB-CE2 3.97Å; L25-Y75 HydrophobicContact CD2-CD2 4.48Å; L25-Y75 HydrophobicContact CD2-CE2 4.29Å; L73-Y75 HydrophobicContact CB-CE2 3.68Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.41Å; Y75-W88 HydrophobicContact CG-CE3 4.28Å; Y75-W88 HydrophobicContact CG-CZ3 4.44Å; Y75-G89 WeakPolarHBondContact CD1-O 3.33Å
76C98.1Very high91.9Very high11 Ų1161.1 Ų61.17%0.07430%0.301CS..EExtended strand (participates in β ladder)trans-89.8143.7158.454.50000109C2 S15 W16 L59 G89C2-C76 HydrophobicContact CB-CB 3.38Å; C2-C76 WeakPolarHBondContact CB-SG 3.47Å; C2-C76 WeakPolarHBondContact SG-CB 3.47Å; C2-C76 CovalentContact SG-SG 2.02Å; C2-C76 PolarHBondContact SG-SG 3.32Å; S15-C76 CarbonylContact O-C 3.55Å; S15-C76 VanDerWaalsContact O-CA 3.32Å; S15-C76 WeakPolarHBondContact O-CA 3.43Å; W16-C76 HydrophobicContact CE3-CB 4.35Å; W16-C76 HydrophobicContact CH2-CB 4.17Å; W16-C76 HydrophobicContact CZ2-CB 4.4Å; W16-C76 HydrophobicContact CZ3-CB 4.14Å; L59-C76 HydrophobicContact CD2-CB 4.07Å; C76-G89 PolarHBondContact O-N 2.99Å
77A97.8Very high92Very high1 Ų164.2 Ų64.21%0.00831%0.306CS..EExtended strand (participates in β ladder)trans-136.9147.517600000110.8M14 S15 F85 Y87 W88M14-A77 WeakPolarHBondContact CA-O 3.32Å; M14-A77 WeakPolarHBondContact CE-O 3.35Å; S15-A77 PolarHBondContact N-O 2.99Å; S15-A77 PolarHBondContact O-N 3.12Å; A77-F85 HydrophobicContact CB-CB 4.21Å; A77-F85 HydrophobicContact CB-CD1 4.04Å; A77-F85 HydrophobicContact CB-CD2 4.45Å; A77-F85 HydrophobicContact CB-CG 3.98Å; A77-Y87 CarbonylContact C-O 3.56Å; A77-Y87 WeakPolarHBondContact CA-O 3.12Å; A77-W88 HydrophobicContact CB-CD2 3.94Å; A77-W88 HydrophobicContact CB-CE3 4Å; A77-W88 HydrophobicContact CB-CG 4.45Å; A77-W88 HydrophobicContact CB-CH2 4.48Å; A77-W88 HydrophobicContact CB-CZ2 4.44Å; A77-W88 HydrophobicContact CB-CZ3 4.27Å
78R96.4Very high92.2Very high20 Ų2061.9 Ų61.98%0.07530%0.298CS..EExtended strand (participates in β ladder)trans-92.5135.5170.7-174.9-174.783168.615109.2F7 Y12 M14 F85 D86 Y87F7-R78 VanDerWaalsContact CE2-CD 3.49Å; F7-R78 HydrophobicContact CE2-CG 4.06Å; F7-R78 HydrophobicContact CZ-CB 4.28Å; F7-R78 HydrophobicContact CZ-CG 4.25Å; Y12-R78 HydrophobicContact CD1-CG 4.15Å; Y12-R78 HydrophobicContact CG-CG 3.88Å; M14-R78 HydrophobicContact CE-CB 4.28Å; M14-R78 HydrophobicContact SD-CB 3.97Å; M14-R78 HydrophobicContact SD-CG 3.98Å; R78-F85 VanDerWaalsContact O-CA 3.3Å; R78-F85 WeakPolarHBondContact O-CA 3.21Å; R78-D86 IonicContact CZ-OD1 3.45Å; R78-D86 IonicContact CZ-OD2 3.55Å; R78-D86 IonicContact NE-OD1 2.85Å; R78-D86 PolarHBondContact NE-OD1 3.19Å; R78-D86 IonicContact NE-OD2 3.69Å; R78-D86 VanDerWaalsContact NH2-CG 3.25Å; R78-D86 IonicContact NH2-OD1 3.31Å; R78-D86 PolarHBondContact NH2-OD1 2.62Å; R78-D86 IonicContact NH2-OD2 2.63Å; R78-D86 PolarHBondContact NH2-OD2 2.96Å; R78-D86 PolarHBondContact O-N 3.41Å; R78-Y87 PolarHBondContact N-O 2.81Å; R78-Y87 VanDerWaalsContact NE-CD2 3.3Å
79Q92Very high92.3Very high28 Ų2859.5 Ų59.513%0.13129%0.285CS..EExtended strand (participates in β ladder)trans-93.6128.8168.8-164.3-179.423.700110.5Y12 W13 E30 F85Y12-Q79 WeakPolarHBondContact CD1-O 3.45Å; W13-Q79 HydrophobicContact CB-CB 3.98Å; W13-Q79 PolarHBondContact O-N 3.04Å; E30-Q79 PolarHBondContact OE2-OE1 2.97Å; Q79-F85 HydrophobicContact CB-CD1 4.13Å; Q79-F85 HydrophobicContact CB-CE1 4.05Å; Q79-F85 HydrophobicContact CG-CD1 4.39Å; Q79-F85 HydrophobicContact CG-CE1 4.23Å
80S85.1Confident92.6Very high16 Ų1663.7 Ų63.711%0.11230%0.304CS..PPolyproline II helixtrans-75167.6174.265.20000112.2I82 N83 Y84 D86S80-I82 PolarHBondContact O-N 3.04Å; S80-I82 VanDerWaalsContact O-N 3.07Å; S80-N83 PolarHBondContact O-N 3.11Å; S80-N83 VanDerWaalsContact O-N 3.07Å; S80-Y84 WeakPolarHBondContact CB-O 3.21Å; S80-Y84 PolarHBondContact N-O 3.08Å; S80-Y84 PolarHBondContact OG-N 3.22Å; S80-Y84 VanDerWaalsContact OG-N 3.16Å; S80-Y84 PolarHBondContact OG-O 3.37Å; S80-D86 WeakPolarHBondContact CB-OD2 3.2Å
81M74.8Confident92.7Very high146 Ų14665.1 Ų65.172%0.71932%0.32SS*.THydrogen-bonded Turntrans-62.9-13.9177.8-63.2-176.8-178.600114.4
82I81.4Confident92.7Very high122 Ų12267.9 Ų67.963%0.62634%0.337SS*.THydrogen-bonded Turntrans-109.822.2178.252.7163.6000112.2S80 Y84S80-I82 PolarHBondContact O-N 3.04Å; S80-I82 VanDerWaalsContact O-N 3.07Å; I82-Y84 VanDerWaalsContact C-N 3.35Å; I82-Y84 HydrophobicContact CB-CD2 4.39Å; I82-Y84 HydrophobicContact CD1-CD2 3.69Å; I82-Y84 HydrophobicContact CD1-CE2 4.01Å; I82-Y84 HydrophobicContact CG1-CD2 3.81Å; I82-Y84 HydrophobicContact CG1-CE2 4.36Å; I82-Y84 WeakPolarHBondContact O-CD2 3.43Å; I82-Y84 PolarHBondContact O-N 3.43Å
83N79.3Confident92.7Very high123 Ų12372 Ų7266%0.65836%0.361SS*.SBendtrans68.216.3173.8-56.8-40.7000117S80S80-N83 PolarHBondContact O-N 3.11Å; S80-N83 VanDerWaalsContact O-N 3.07Å
84Y86.4Confident92.6Very high165 Ų16571.8 Ų71.865%0.64736%0.36SS*.  trans-98.6150.2171.5-62.7-75.6000112.5S80 I82 D86S80-Y84 WeakPolarHBondContact CB-O 3.21Å; S80-Y84 PolarHBondContact N-O 3.08Å; S80-Y84 PolarHBondContact OG-N 3.22Å; S80-Y84 VanDerWaalsContact OG-N 3.16Å; S80-Y84 PolarHBondContact OG-O 3.37Å; I82-Y84 VanDerWaalsContact C-N 3.35Å; I82-Y84 HydrophobicContact CB-CD2 4.39Å; I82-Y84 HydrophobicContact CD1-CD2 3.69Å; I82-Y84 HydrophobicContact CD1-CE2 4.01Å; I82-Y84 HydrophobicContact CG1-CD2 3.81Å; I82-Y84 HydrophobicContact CG1-CE2 4.36Å; I82-Y84 WeakPolarHBondContact O-CD2 3.43Å; I82-Y84 PolarHBondContact O-N 3.43Å; Y84-D86 PolarHBondContact O-N 3.45Å
85F91.7Very high92.5Very high65 Ų6576.5 Ų76.529%0.28539%0.39SS..EExtended strand (participates in β ladder)trans-83.2103.6169.4-61.3-40.4000111.2S15 V17 W27 A77 R78 Q79 W88S15-F85 WeakPolarHBondContact OG-CE1 3.42Å; V17-F85 HydrophobicContact CG2-CE2 4.23Å; W27-F85 AromaticContact CD1-CZ 3.77Å; W27-F85 AromaticContact NE1-CZ 3.92Å; A77-F85 HydrophobicContact CB-CB 4.21Å; A77-F85 HydrophobicContact CB-CD1 4.04Å; A77-F85 HydrophobicContact CB-CD2 4.45Å; A77-F85 HydrophobicContact CB-CG 3.98Å; R78-F85 VanDerWaalsContact O-CA 3.3Å; R78-F85 WeakPolarHBondContact O-CA 3.21Å; Q79-F85 HydrophobicContact CB-CD1 4.13Å; Q79-F85 HydrophobicContact CB-CE1 4.05Å; Q79-F85 HydrophobicContact CG-CD1 4.39Å; Q79-F85 HydrophobicContact CG-CE1 4.23Å; F85-W88 HydrophobicContact CB-CZ2 3.65Å; F85-W88 AromaticContact CD2-CH2 3.92Å; F85-W88 HydrophobicContact CD2-CH2 3.92Å; F85-W88 AromaticContact CD2-CZ2 3.5Å; F85-W88 HydrophobicContact CD2-CZ2 3.5Å; F85-W88 AromaticContact CG-CZ2 3.95Å; F85-W88 HydrophobicContact CG-CZ2 3.95Å; F85-W88 PolarHBondContact O-NE1 2.81Å
86D91.2Very high92.3Very high72 Ų7276.2 Ų76.239%0.38539%0.392SS..EExtended strand (participates in β ladder)trans-101.4-16.1-175.158.4-4.9000114R78 S80 Y84R78-D86 IonicContact CZ-OD1 3.45Å; R78-D86 IonicContact CZ-OD2 3.55Å; R78-D86 IonicContact NE-OD1 2.85Å; R78-D86 PolarHBondContact NE-OD1 3.19Å; R78-D86 IonicContact NE-OD2 3.69Å; R78-D86 VanDerWaalsContact NH2-CG 3.25Å; R78-D86 IonicContact NH2-OD1 3.31Å; R78-D86 PolarHBondContact NH2-OD1 2.62Å; R78-D86 IonicContact NH2-OD2 2.63Å; R78-D86 PolarHBondContact NH2-OD2 2.96Å; R78-D86 PolarHBondContact O-N 3.41Å; S80-D86 WeakPolarHBondContact CB-OD2 3.2Å; Y84-D86 PolarHBondContact O-N 3.45Å
87Y94.1Very high92Very high125 Ų12580.8 Ų80.849%0.4942%0.424SS..EExtended strand (participates in β ladder)trans-129.3134.6170.7-68.9-99.4000110.8A77 R78A77-Y87 CarbonylContact C-O 3.56Å; A77-Y87 WeakPolarHBondContact CA-O 3.12Å; R78-Y87 PolarHBondContact N-O 2.81Å; R78-Y87 VanDerWaalsContact NE-CD2 3.3Å
88W97.1Very high91.2Very high98 Ų9889.3 Ų89.337%0.37148%0.483SS..EExtended strand (participates in β ladder)trans-126.8138.4178.8-68.777.5000110.2V17 L25 Y75 A77 F85V17-W88 HydrophobicContact CB-CH2 4.16Å; V17-W88 HydrophobicContact CB-CZ3 3.79Å; V17-W88 HydrophobicContact CG1-CH2 4.07Å; V17-W88 HydrophobicContact CG1-CZ3 3.94Å; V17-W88 HydrophobicContact CG2-CH2 3.84Å; V17-W88 HydrophobicContact CG2-CZ3 3.86Å; L25-W88 HydrophobicContact CD1-CH2 3.92Å; L25-W88 HydrophobicContact CD1-CZ3 4.4Å; Y75-W88 HydrophobicContact CG-CE3 4.28Å; Y75-W88 HydrophobicContact CG-CZ3 4.44Å; A77-W88 HydrophobicContact CB-CD2 3.94Å; A77-W88 HydrophobicContact CB-CE3 4Å; A77-W88 HydrophobicContact CB-CG 4.45Å; A77-W88 HydrophobicContact CB-CH2 4.48Å; A77-W88 HydrophobicContact CB-CZ2 4.44Å; A77-W88 HydrophobicContact CB-CZ3 4.27Å; F85-W88 HydrophobicContact CB-CZ2 3.65Å; F85-W88 AromaticContact CD2-CH2 3.92Å; F85-W88 HydrophobicContact CD2-CH2 3.92Å; F85-W88 AromaticContact CD2-CZ2 3.5Å; F85-W88 HydrophobicContact CD2-CZ2 3.5Å; F85-W88 AromaticContact CG-CZ2 3.95Å; F85-W88 HydrophobicContact CG-CZ2 3.95Å; F85-W88 PolarHBondContact O-NE1 2.81Å
89G97.1Very high91Very high25 Ų2592.8 Ų92.826%0.25850%0.504SS..  trans-68.3159.4163.300000110.8Y75 C76 G91Y75-G89 WeakPolarHBondContact CD1-O 3.33Å; C76-G89 PolarHBondContact O-N 2.99Å; G89-G91 PolarHBondContact O-N 3.27Å; G89-G91 VanDerWaalsContact O-N 3.09Å
90Q96.8Very high90.9Very high187 Ų18796.2 Ų96.287%0.87452%0.523SS*.  trans-64.2-14.4177.1-64.4-61.3-45.300113.5
91G97.1Very high91.2Very high32 Ų32100.6 Ų100.633%0.3355%0.546SS..  trans87.3158.6-176.900000112.6Y74 G89Y74-G91 CarbonylContact O-C 3.4Å; Y74-G91 WeakPolarHBondContact O-CA 3.05Å; G89-G91 PolarHBondContact O-N 3.27Å; G89-G91 VanDerWaalsContact O-N 3.09Å
92T98Very high92.2Very high89 Ų8997.9 Ų97.955%0.54654%0.536SS..EExtended strand (participates in β ladder)trans-132.6138.6171-172.30000109.6L73 Y74L73-T92 CarbonylContact C-O 3.49Å; L73-T92 WeakPolarHBondContact CA-O 3.22Å; Y74-T92 PolarHBondContact N-O 2.64Å; Y74-T92 PolarHBondContact O-N 2.72Å
93T97.6Very high92.9Very high88 Ų8896.4 Ų96.454%0.5453%0.53SS..EExtended strand (participates in β ladder)trans-86.3127179.4-57.60000109.3L73L73-T93 WeakPolarHBondContact CD2-OG1 3.39Å
94L96.2Very high93.8Very high54 Ų5494.7 Ų94.728%0.28352%0.522SS..EExtended strand (participates in β ladder)trans-106.4124.9163.7177.566.4000108.3M63 T71 A72 Y74 V96M63-L94 HydrophobicContact CE-CD2 4.34Å; M63-L94 HydrophobicContact SD-CD2 3.48Å; M63-L94 WeakPolarHBondContact SD-CD2 3.25Å; T71-L94 WeakPolarHBondContact CA-O 3.45Å; A72-L94 PolarHBondContact N-O 3.43Å; A72-L94 VanDerWaalsContact N-O 3.07Å; A72-L94 PolarHBondContact O-N 2.97Å; Y74-L94 HydrophobicContact CD2-CB 3.96Å; Y74-L94 HydrophobicContact CE2-CB 3.78Å; Y74-L94 HydrophobicContact CE2-CD2 4.03Å; L94-V96 HydrophobicContact CD1-CG2 4.39Å; L94-V96 HydrophobicContact CD2-CG2 4.16Å; L94-V96 HydrophobicContact CG-CG2 4Å
95T96.6Very high94.3Very high104 Ų10489.6 Ų89.664%0.63851%0.513SS*.  trans-114.9127.2172.4-54.90000109T71T71-T95 HydrophobicContact CG2-CG2 4.33Å
96V94.5Very high94.5Very high29 Ų2991.5 Ų91.518%0.17653%0.531CS..  trans-120.9116.7177.8-173.50000107.8V66 R67 S68 T71 L94V66-V96 HydrophobicContact CB-CG2 4.24Å; V66-V96 HydrophobicContact CG2-CG2 4.33Å; R67-V96 WeakPolarHBondContact O-CB 3.28Å; S68-V96 WeakPolarHBondContact CA-O 3.45Å; T71-V96 PolarHBondContact OG1-N 2.97Å; T71-V96 PolarHBondContact OG1-O 3.21Å; L94-V96 HydrophobicContact CD1-CG2 4.39Å; L94-V96 HydrophobicContact CD2-CG2 4.16Å; L94-V96 HydrophobicContact CG-CG2 4Å
97S90.8Very high94.8Very high107 Ų10793.2 Ų93.275%0.74854%0.543SS*.  trans-103.8152.6172.257.20000110.3
98S81.9Confident94.9Very high180 Ų18090.3 Ų90.3100%1.25955%0.547SS*.  trans-72.70171.956.70000112.7

Retrieved 98 of 98 residues in 24.3 ms (Link to these results)

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