X5J5B3_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5B3, Species MOUSE (Mus musculus, Mouse), Gene Ighv4-2, Length 100 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S97.7Very high96Very high108 Ų10869.9 Ų69.976%0.75545%0.447SS*.  0167.2049.70000108.9L59S1-L59 CarbonylContact C-O 3.59Å; S1-L59 WeakPolarHBondContact CA-O 3.22Å
2C98.3Very high96Very high21 Ų2168.7 Ų68.714%0.14243%0.428CS..EExtended strand (participates in β ladder)trans-141.6112.6175.61670000109W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.85Å; C2-W16 HydrophobicContact CB-CZ2 4.04Å; C2-T58 WeakPolarHBondContact O-CA 3.32Å; C2-L59 HydrophobicContact CB-CB 4.4Å; C2-L59 PolarHBondContact N-O 3.04Å; C2-L59 PolarHBondContact O-N 3.1Å; C2-C76 HydrophobicContact CB-CB 3.35Å; C2-C76 WeakPolarHBondContact CB-SG 3.4Å; C2-C76 WeakPolarHBondContact SG-CB 3.29Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 2.9Å
3A98.1Very high96Very high79 Ų7965 Ų6565%0.65340%0.401SS*.EExtended strand (participates in β ladder)trans-85.2127.7174.400000109.3
4A97.1Very high96.2Very high18 Ų1860.6 Ų60.615%0.14937%0.374CS..  trans-92.6145.1178.100000111.2F7 F9 N57A4-F7 HydrophobicContact CB-CE1 3.94Å; A4-F7 HydrophobicContact CB-CE2 4.32Å; A4-F7 HydrophobicContact CB-CZ 3.62Å; A4-F9 HydrophobicContact CB-CB 4.21Å; A4-F9 HydrophobicContact CB-CD2 3.45Å; A4-F9 VanDerWaalsContact CB-CD2 3.45Å; A4-F9 HydrophobicContact CB-CE2 4.16Å; A4-F9 HydrophobicContact CB-CG 4.18Å; A4-N57 PolarHBondContact N-O 3.3Å
5S95.8Very high96.3Very high104 Ų10456.6 Ų56.673%0.72735%0.349SS*.  trans-145.6157.8173.261.20000109.8F7S5-F7 VanDerWaalsContact C-N 3.35Å; S5-F7 WeakPolarHBondContact O-CD1 3.45Å; S5-F7 PolarHBondContact O-N 2.97Å
6G93.9Very high96.4Very high82 Ų8253.7 Ų53.785%0.84533%0.33SS*.SBendtrans82.52.8177.800000115.8
7F93Very high96.6Very high40 Ų4050.7 Ų50.718%0.17531%0.311CS..SBendtrans-154.4164.4172.463.8-85.6000111.4A4 S5 F9 Y12 M14 R78A4-F7 HydrophobicContact CB-CE1 3.94Å; A4-F7 HydrophobicContact CB-CE2 4.32Å; A4-F7 HydrophobicContact CB-CZ 3.62Å; S5-F7 VanDerWaalsContact C-N 3.35Å; S5-F7 WeakPolarHBondContact O-CD1 3.45Å; S5-F7 PolarHBondContact O-N 2.97Å; F7-F9 HydrophobicContact CE2-CB 4.3Å; F7-F9 HydrophobicContact CE2-CD2 4.34Å; F7-F9 PolarHBondContact O-N 2.96Å; F7-Y12 HydrophobicContact CB-CE2 4.44Å; F7-Y12 AromaticContact CD2-CD2 3.63Å; F7-Y12 HydrophobicContact CD2-CD2 3.63Å; F7-Y12 HydrophobicContact CD2-CE2 4Å; F7-Y12 HydrophobicContact CD2-CG 4.48Å; F7-Y12 HydrophobicContact CE2-CD2 4.13Å; F7-M14 HydrophobicContact CE2-SD 4.07Å; F7-M14 HydrophobicContact CZ-CE 4.27Å; F7-M14 HydrophobicContact CZ-SD 4.12Å; F7-R78 HydrophobicContact CD2-CG 4.49Å; F7-R78 HydrophobicContact CE2-CB 4.43Å; F7-R78 VanDerWaalsContact CE2-CD 3.49Å; F7-R78 HydrophobicContact CE2-CG 3.93Å; F7-R78 HydrophobicContact CZ-CB 4.15Å; F7-R78 HydrophobicContact CZ-CG 4.16Å
8D94.8Very high96.6Very high80 Ų8049 Ų4943%0.42830%0.298SS..  trans-76.389.7174.5-176.2-6.2000110.6S10 R11 Y12D8-S10 PolarHBondContact O-N 2.94Å; D8-S10 VanDerWaalsContact O-N 3.08Å; D8-S10 WeakPolarHBondContact OD1-CB 3.35Å; D8-S10 PolarHBondContact OD1-N 3.09Å; D8-S10 PolarHBondContact OD1-OG 2.93Å; D8-R11 HydrophobicContact CB-CG 4.32Å; D8-R11 PolarHBondContact O-N 3.25Å; D8-R11 VanDerWaalsContact O-N 3.08Å; D8-R11 WeakPolarHBondContact OD2-CD 3.47Å; D8-R11 VanDerWaalsContact OD2-CG 3.26Å; D8-R11 WeakPolarHBondContact OD2-CG 3.39Å; D8-Y12 WeakPolarHBondContact O-CD2 3.11Å
9F96.4Very high96.7Very high0 Ų049.9 Ų49.90%030%0.299CS..G310 helixtrans-49.7-36.1-179.1177.8-98.7000113.1A4 F7 R11 Y12 M14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.21Å; A4-F9 HydrophobicContact CB-CD2 3.45Å; A4-F9 VanDerWaalsContact CB-CD2 3.45Å; A4-F9 HydrophobicContact CB-CE2 4.16Å; A4-F9 HydrophobicContact CB-CG 4.18Å; F7-F9 HydrophobicContact CE2-CB 4.3Å; F7-F9 HydrophobicContact CE2-CD2 4.34Å; F7-F9 PolarHBondContact O-N 2.96Å; F9-R11 PolarHBondContact O-N 3.26Å; F9-R11 VanDerWaalsContact O-N 3.15Å; F9-Y12 PolarHBondContact O-N 3.24Å; F9-M14 HydrophobicContact CD2-CE 4.26Å; F9-M14 HydrophobicContact CD2-CG 4.01Å; F9-M14 HydrophobicContact CD2-SD 3.91Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 3.94Å; F9-M14 HydrophobicContact CE2-CG 3.5Å; F9-M14 VanDerWaalsContact CE2-CG 3.5Å; F9-M14 HydrophobicContact CE2-SD 3.87Å; F9-M14 HydrophobicContact CZ-CG 4.02Å; F9-R52 VanDerWaalsContact CD1-NH2 3.29Å; F9-R52 HydrophobicContact CE1-CB 4.19Å; F9-R52 VanDerWaalsContact CE1-NH2 3.25Å; F9-R52 HydrophobicContact CZ-CB 4.12Å; F9-R52 PolarHBondContact O-NH2 2.78Å; F9-N54 WeakPolarHBondContact CD1-OD1 3.35Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.48Å; F9-N57 HydrophobicContact CB-CB 3.92Å; F9-N57 WeakPolarHBondContact CB-OD1 3.2Å; F9-N57 HydrophobicContact CD1-CB 4.39Å; F9-N57 HydrophobicContact CG-CB 4.16Å; F9-L59 HydrophobicContact CE2-CB 4.24Å; F9-L59 HydrophobicContact CZ-CB 4.18Å
10S95.8Very high96.8Very high47 Ų4748.6 Ų48.633%0.32929%0.294SS..G310 helixtrans-65.9-16.8-175.976.90000113.8D8 P33D8-S10 PolarHBondContact O-N 2.94Å; D8-S10 VanDerWaalsContact O-N 3.08Å; D8-S10 WeakPolarHBondContact OD1-CB 3.35Å; D8-S10 PolarHBondContact OD1-N 3.09Å; D8-S10 PolarHBondContact OD1-OG 2.93Å; S10-P33 VanDerWaalsContact O-CB 3.26Å; S10-P33 WeakPolarHBondContact O-CB 3.25Å
11R94.8Very high96.7Very high190 Ų19051.2 Ų51.272%0.71731%0.312SS*.G310 helixtrans-98-10.2-177-60.8-173.587.3175.310114.4D8 F9D8-R11 HydrophobicContact CB-CG 4.32Å; D8-R11 PolarHBondContact O-N 3.25Å; D8-R11 VanDerWaalsContact O-N 3.08Å; D8-R11 WeakPolarHBondContact OD2-CD 3.47Å; D8-R11 VanDerWaalsContact OD2-CG 3.26Å; D8-R11 WeakPolarHBondContact OD2-CG 3.39Å; F9-R11 PolarHBondContact O-N 3.26Å; F9-R11 VanDerWaalsContact O-N 3.15Å
12Y96.1Very high96.7Very high55 Ų5550.3 Ų50.322%0.21632%0.32CS..SBendtrans-110.5151-174.2-63.5-84.3000112.7F7 D8 F9 R52 R78F7-Y12 HydrophobicContact CB-CE2 4.44Å; F7-Y12 AromaticContact CD2-CD2 3.63Å; F7-Y12 HydrophobicContact CD2-CD2 3.63Å; F7-Y12 HydrophobicContact CD2-CE2 4Å; F7-Y12 HydrophobicContact CD2-CG 4.48Å; F7-Y12 HydrophobicContact CE2-CD2 4.13Å; D8-Y12 WeakPolarHBondContact O-CD2 3.11Å; F9-Y12 PolarHBondContact O-N 3.24Å; Y12-R52 PolarHBondContact O-NH1 2.8Å; Y12-R78 HydrophobicContact CD1-CG 4.03Å; Y12-R78 HydrophobicContact CD2-CG 4.44Å; Y12-R78 HydrophobicContact CG-CG 3.78Å
13W97.1Very high96.6Very high21 Ų2156.2 Ų56.28%0.0834%0.343CS..EExtended strand (participates in β ladder)trans-70.2146.2161.5-7564.4000108.5E30 I31 N32 P33 T37 Q79 R81W13-E30 HydrophobicContact CE3-CB 4.19Å; W13-E30 HydrophobicContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CZ3-CD 3.47Å; W13-E30 HydrophobicContact CZ3-CG 3.59Å; W13-E30 WeakPolarHBondContact CZ3-OE1 3.31Å; W13-I31 WeakPolarHBondContact CA-O 3.5Å; W13-N32 HydrophobicContact CD2-CB 3.69Å; W13-N32 HydrophobicContact CE3-CB 3.96Å; W13-N32 HydrophobicContact CG-CB 4.45Å; W13-N32 HydrophobicContact CH2-CB 3.53Å; W13-N32 HydrophobicContact CZ2-CB 3.14Å; W13-N32 HydrophobicContact CZ3-CB 3.9Å; W13-P33 VanDerWaalsContact CD1-CD 3.49Å; W13-T37 HydrophobicContact CH2-CG2 3.9Å; W13-T37 HydrophobicContact CZ3-CG2 4.5Å; W13-Q79 HydrophobicContact CB-CB 4.01Å; W13-Q79 PolarHBondContact O-N 3.08Å; W13-R81 VanDerWaalsContact NE1-CZ 3.25Å
14M98.1Very high96.5Very high4 Ų455 Ų552%0.0234%0.338CS..EExtended strand (participates in β ladder)trans-131.3133-176.6-64.4-60.1-52.400109.1F7 F9 E30 I31 L59 A77 R78F7-M14 HydrophobicContact CE2-SD 4.07Å; F7-M14 HydrophobicContact CZ-CE 4.27Å; F7-M14 HydrophobicContact CZ-SD 4.12Å; F9-M14 HydrophobicContact CD2-CE 4.26Å; F9-M14 HydrophobicContact CD2-CG 4.01Å; F9-M14 HydrophobicContact CD2-SD 3.91Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 3.94Å; F9-M14 HydrophobicContact CE2-CG 3.5Å; F9-M14 VanDerWaalsContact CE2-CG 3.5Å; F9-M14 HydrophobicContact CE2-SD 3.87Å; F9-M14 HydrophobicContact CZ-CG 4.02Å; M14-E30 CarbonylContact O-C 3.45Å; M14-E30 VanDerWaalsContact O-CA 3.22Å; M14-E30 WeakPolarHBondContact O-CA 2.97Å; M14-I31 HydrophobicContact CB-CG2 4.29Å; M14-I31 PolarHBondContact N-O 3.01Å; M14-I31 PolarHBondContact O-N 3.11Å; M14-L59 HydrophobicContact CB-CD1 3.72Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.31Å; M14-A77 WeakPolarHBondContact CE-O 3.19Å; M14-R78 HydrophobicContact CE-CB 4.37Å; M14-R78 HydrophobicContact SD-CB 4.08Å; M14-R78 HydrophobicContact SD-CG 4.08Å
15S97.9Very high96.5Very high0 Ų059 Ų590%036%0.356CS..EExtended strand (participates in β ladder)trans-120.4149.9-169.8-65.10000110.9G29 E30 C76 A77 Q79S15-G29 CarbonylContact C-O 3.52Å; S15-G29 VanDerWaalsContact CA-O 3.31Å; S15-G29 WeakPolarHBondContact CA-O 3.46Å; S15-E30 WeakPolarHBondContact OG-CB 3.28Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.49Å; S15-A77 PolarHBondContact N-O 2.79Å; S15-A77 PolarHBondContact O-N 3.01Å; S15-Q79 PolarHBondContact OG-OE1 2.62Å
16W98.4Very high96.6Very high10 Ų1057.1 Ų57.14%0.03834%0.336CS..EExtended strand (participates in β ladder)trans-109.3138.1164.3-77.5100.9000109.7C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.85Å; C2-W16 HydrophobicContact CB-CZ2 4.04Å; W16-I28 HydrophobicContact CB-CB 4.09Å; W16-I28 HydrophobicContact CB-CD1 4.14Å; W16-I28 WeakPolarHBondContact O-CB 3.31Å; W16-I28 PolarHBondContact O-N 2.77Å; W16-G29 PolarHBondContact N-O 3.21Å; W16-G29 PolarHBondContact O-N 2.85Å; W16-L59 HydrophobicContact CD2-CD2 4.26Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.14Å; W16-L59 HydrophobicContact CZ2-CG 4.25Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; W16-Y60 PolarHBondContact NE1-O 3.15Å; W16-Y60 VanDerWaalsContact NE1-O 3.09Å; W16-L61 HydrophobicContact CB-CD1 4.31Å; W16-L61 HydrophobicContact CB-CD2 4.26Å; W16-L61 HydrophobicContact CD2-CB 3.82Å; W16-L61 HydrophobicContact CD2-CD1 4.5Å; W16-L61 HydrophobicContact CD2-CD2 3.87Å; W16-L61 HydrophobicContact CD2-CG 4.3Å; W16-L61 HydrophobicContact CE3-CB 4.4Å; W16-L61 HydrophobicContact CE3-CD2 4Å; W16-L61 HydrophobicContact CG-CB 4.13Å; W16-L61 HydrophobicContact CG-CD1 3.98Å; W16-L61 HydrophobicContact CG-CD2 3.98Å; W16-L61 HydrophobicContact CG-CG 4.28Å; W16-L61 HydrophobicContact CH2-CB 4.49Å; W16-L61 HydrophobicContact CZ2-CB 3.89Å; W16-Y75 WeakPolarHBondContact CA-O 3.39Å; W16-Y75 VanDerWaalsContact CE3-O 3.22Å; W16-C76 HydrophobicContact CE3-CB 4.36Å; W16-C76 HydrophobicContact CH2-CB 4.19Å; W16-C76 HydrophobicContact CZ2-CB 4.42Å; W16-C76 HydrophobicContact CZ3-CB 4.17Å
17V98.4Very high96.8Very high3 Ų356.7 Ų56.72%0.01831%0.309CS..EExtended strand (participates in β ladder)trans-134.7145.3179.6-178.40000107.5L25 E26 Y74 Y75 M87 W90V17-L25 HydrophobicContact CG1-CB 3.87Å; V17-L25 HydrophobicContact CG1-CD2 4.02Å; V17-L25 HydrophobicContact CG1-CG 4.42Å; V17-E26 CarbonylContact C-O 3.49Å; V17-E26 WeakPolarHBondContact CA-O 3.38Å; V17-E26 WeakPolarHBondContact CG1-O 3.47Å; V17-Y74 CarbonylContact O-C 3.54Å; V17-Y74 WeakPolarHBondContact O-CA 3.26Å; V17-Y75 PolarHBondContact N-O 2.77Å; V17-Y75 PolarHBondContact O-N 3.08Å; V17-M87 HydrophobicContact CG2-SD 4.02Å; V17-W90 HydrophobicContact CB-CH2 4.07Å; V17-W90 HydrophobicContact CB-CZ3 3.77Å; V17-W90 HydrophobicContact CG1-CH2 3.99Å; V17-W90 HydrophobicContact CG1-CZ3 3.91Å; V17-W90 HydrophobicContact CG2-CH2 3.73Å; V17-W90 HydrophobicContact CG2-CZ3 3.84Å
18R98Very high97Very high20 Ų2054.8 Ų54.88%0.07530%0.301CS..EExtended strand (participates in β ladder)trans-125.8158.4172.766.9179-169.6174.86.3112.6E26 I28 L44 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.16Å; R18-E26 IonicContact CZ-OE2 3.57Å; R18-E26 PolarHBondContact N-O 2.82Å; R18-E26 IonicContact NE-OE2 3.65Å; R18-E26 PolarHBondContact NE-OE2 2.85Å; R18-E26 IonicContact NH2-OE1 3.69Å; R18-E26 IonicContact NH2-OE2 3.52Å; R18-E26 PolarHBondContact NH2-OE2 2.8Å; R18-E26 PolarHBondContact O-N 2.81Å; R18-I28 HydrophobicContact CB-CD1 3.95Å; R18-I28 HydrophobicContact CB-CG1 4.4Å; R18-I28 HydrophobicContact CG-CD1 4.09Å; R18-I28 HydrophobicContact CG-CG1 4.05Å; R18-L44 VanDerWaalsContact NH2-CD2 3.33Å; R18-D70 IonicContact CZ-OD1 2.93Å; R18-D70 IonicContact NH1-OD1 2.64Å; R18-D70 PolarHBondContact NH1-OD1 3.23Å; R18-D70 IonicContact NH2-OD1 3.75Å; R18-A72 HydrophobicContact CB-CB 3.97Å; R18-L73 CarbonylContact C-O 3.4Å; R18-L73 WeakPolarHBondContact CA-O 3.5Å; R18-L73 WeakPolarHBondContact CB-O 3.31Å; R18-Y74 HydrophobicContact CB-CD1 3.9Å; R18-Y74 HydrophobicContact CB-CE1 3.88Å; R18-Y74 HydrophobicContact CB-CG 4.3Å
19Q98.3Very high97.1Very high66 Ų6651 Ų5131%0.30828%0.28SS..EExtended strand (participates in β ladder)trans-133.6104.8174.2-166.517720.600109.7K23 L25 A72 L73 Y75Q19-K23 VanDerWaalsContact CG-O 3.29Å; Q19-K23 WeakPolarHBondContact CG-O 3.47Å; Q19-K23 PolarHBondContact NE2-O 2.75Å; Q19-K23 VanDerWaalsContact NE2-O 3.1Å; Q19-L25 HydrophobicContact CB-CD2 4.08Å; Q19-L25 HydrophobicContact CG-CD2 4.42Å; Q19-A72 VanDerWaalsContact O-CA 3.31Å; Q19-A72 WeakPolarHBondContact O-CA 3.3Å; Q19-A72 VanDerWaalsContact O-CB 3.28Å; Q19-A72 WeakPolarHBondContact O-CB 3.35Å; Q19-L73 HydrophobicContact CB-CB 4.46Å; Q19-L73 PolarHBondContact N-O 2.75Å; Q19-L73 PolarHBondContact O-N 2.72Å; Q19-Y75 HydrophobicContact CB-CE2 3.98Å
20A97.3Very high97.2Very high24 Ų2451.8 Ų51.820%0.19828%0.284CS..  trans-71.2153.5172.600000110.6G22 K23A20-G22 PolarHBondContact O-N 3.12Å; A20-K23 HydrophobicContact CB-CB 4.11Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.4Å; A20-K23 PolarHBondContact O-N 2.8Å
21P96.5Very high97.3Very high104 Ų10449.7 Ų49.768%0.67527%0.269SS*.THydrogen-bonded Turntrans-52.7127177.4-27.134.9000112.3K23 T71P21-K23 PolarHBondContact O-N 2.88Å; P21-T71 WeakPolarHBondContact CD-O 3.22Å
22G96.4Very high97.4Very high89 Ų8941.2 Ų41.292%0.91824%0.238SC*.THydrogen-bonded Turntrans70.312.1-179.100000115.1A20A20-G22 PolarHBondContact O-N 3.12Å
23K96.5Very high97.4Very high145 Ų14540.1 Ų40.163%0.6324%0.238SC*.  trans-114.7162.2176.9-58.8-63.7-174.8178.60111.6Q19 A20 P21Q19-K23 VanDerWaalsContact CG-O 3.29Å; Q19-K23 WeakPolarHBondContact CG-O 3.47Å; Q19-K23 PolarHBondContact NE2-O 2.75Å; Q19-K23 VanDerWaalsContact NE2-O 3.1Å; A20-K23 HydrophobicContact CB-CB 4.11Å; A20-K23 HydrophobicContact CB-CG 3.95Å; A20-K23 WeakPolarHBondContact O-CB 3.4Å; A20-K23 PolarHBondContact O-N 2.8Å; P21-K23 PolarHBondContact O-N 2.88Å
24G96.6Very high97.4Very high53 Ų5344.2 Ų44.255%0.54626%0.261SS..  trans-73.3179.5169.300000112.3
25L97.1Very high97.4Very high102 Ų10246.5 Ų46.553%0.53428%0.277SS..EExtended strand (participates in β ladder)trans-66.4130.8172.2-64174.7000110.2V17 Q19 Y75 W90V17-L25 HydrophobicContact CG1-CB 3.87Å; V17-L25 HydrophobicContact CG1-CD2 4.02Å; V17-L25 HydrophobicContact CG1-CG 4.42Å; Q19-L25 HydrophobicContact CB-CD2 4.08Å; Q19-L25 HydrophobicContact CG-CD2 4.42Å; L25-Y75 HydrophobicContact CD2-CD2 4.36Å; L25-Y75 HydrophobicContact CD2-CE2 4.2Å; L25-W90 HydrophobicContact CD1-CH2 3.94Å; L25-W90 HydrophobicContact CD1-CZ3 4.29Å
26E97.3Very high97.3Very high65 Ų6550.4 Ų50.430%0.30431%0.305SS..EExtended strand (participates in β ladder)trans-117.7118.7174.8-176.4-176.8-163.400108.6V17 R18 L44V17-E26 CarbonylContact C-O 3.49Å; V17-E26 WeakPolarHBondContact CA-O 3.38Å; V17-E26 WeakPolarHBondContact CG1-O 3.47Å; R18-E26 HydrophobicContact CG-CB 4.16Å; R18-E26 IonicContact CZ-OE2 3.57Å; R18-E26 PolarHBondContact N-O 2.82Å; R18-E26 IonicContact NE-OE2 3.65Å; R18-E26 PolarHBondContact NE-OE2 2.85Å; R18-E26 IonicContact NH2-OE1 3.69Å; R18-E26 IonicContact NH2-OE2 3.52Å; R18-E26 PolarHBondContact NH2-OE2 2.8Å; R18-E26 PolarHBondContact O-N 2.81Å; E26-L44 HydrophobicContact CG-CD1 4.38Å
27W97.4Very high97.3Very high73 Ų7352.6 Ų52.628%0.27732%0.319SS..EExtended strand (participates in β ladder)trans-71.4132176.1179.779000110.4G29 E30 N39 T41 M87W27-G29 VanDerWaalsContact CE2-C 3.46Å; W27-G29 VanDerWaalsContact CE2-CA 3.48Å; W27-G29 VanDerWaalsContact CZ2-CA 3.42Å; W27-G29 PolarHBondContact NE1-O 2.8Å; W27-E30 HydrophobicContact CH2-CG 4.41Å; W27-E30 HydrophobicContact CZ2-CB 3.76Å; W27-E30 HydrophobicContact CZ2-CG 3.64Å; W27-N39 HydrophobicContact CH2-CB 3.76Å; W27-N39 HydrophobicContact CZ2-CB 4.39Å; W27-T41 WeakPolarHBondContact O-CB 3.35Å; W27-T41 PolarHBondContact O-OG1 3.41Å; W27-M87 VanDerWaalsContact CD1-CE 3.4Å; W27-M87 HydrophobicContact CG-CE 4.4Å
28I97.7Very high97.3Very high0 Ų055.4 Ų55.40%033%0.333CS..EExtended strand (participates in β ladder)trans-90.3-47178.9-64.4170.1000110.1W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.09Å; W16-I28 HydrophobicContact CB-CD1 4.14Å; W16-I28 WeakPolarHBondContact O-CB 3.31Å; W16-I28 PolarHBondContact O-N 2.77Å; R18-I28 HydrophobicContact CB-CD1 3.95Å; R18-I28 HydrophobicContact CB-CG1 4.4Å; R18-I28 HydrophobicContact CG-CD1 4.09Å; R18-I28 HydrophobicContact CG-CG1 4.05Å; I28-Y40 WeakPolarHBondContact O-CA 3.4Å; I28-T41 PolarHBondContact O-N 2.73Å; I28-L44 HydrophobicContact CB-CD1 4.45Å; I28-L44 HydrophobicContact CG1-CD1 4.07Å; I28-F48 HydrophobicContact CG2-CB 4.1Å; I28-F48 HydrophobicContact CG2-CD2 3.73Å; I28-F48 HydrophobicContact CG2-CE2 4.48Å; I28-F48 HydrophobicContact CG2-CG 4.1Å; I28-L61 HydrophobicContact CD1-CD2 3.98Å; I28-L61 HydrophobicContact CG2-CD1 4.38Å; I28-Y74 HydrophobicContact CD1-CD1 3.64Å; I28-Y74 HydrophobicContact CD1-CE1 3.6Å
29G97.6Very high97.2Very high0 Ų057.6 Ų57.60%035%0.347CS..EExtended strand (participates in β ladder)trans167.8173.6-172.700000112.1S15 W16 W27 N39S15-G29 CarbonylContact C-O 3.52Å; S15-G29 VanDerWaalsContact CA-O 3.31Å; S15-G29 WeakPolarHBondContact CA-O 3.46Å; W16-G29 PolarHBondContact N-O 3.21Å; W16-G29 PolarHBondContact O-N 2.85Å; W27-G29 VanDerWaalsContact CE2-C 3.46Å; W27-G29 VanDerWaalsContact CE2-CA 3.48Å; W27-G29 VanDerWaalsContact CZ2-CA 3.42Å; W27-G29 PolarHBondContact NE1-O 2.8Å; G29-N39 CarbonylContact C-O 3.59Å; G29-N39 WeakPolarHBondContact CA-O 3.41Å
30E97.4Very high97.2Very high17 Ų1756.5 Ų56.58%0.07934%0.34CS..EExtended strand (participates in β ladder)trans-141.6157.5178.871.8-174.7165.400111.2W13 M14 S15 W27 I38 N39 Q79W13-E30 HydrophobicContact CE3-CB 4.19Å; W13-E30 HydrophobicContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CZ3-CD 3.47Å; W13-E30 HydrophobicContact CZ3-CG 3.59Å; W13-E30 WeakPolarHBondContact CZ3-OE1 3.31Å; M14-E30 CarbonylContact O-C 3.45Å; M14-E30 VanDerWaalsContact O-CA 3.22Å; M14-E30 WeakPolarHBondContact O-CA 2.97Å; S15-E30 WeakPolarHBondContact OG-CB 3.28Å; W27-E30 HydrophobicContact CH2-CG 4.41Å; W27-E30 HydrophobicContact CZ2-CB 3.76Å; W27-E30 HydrophobicContact CZ2-CG 3.64Å; E30-I38 WeakPolarHBondContact O-CA 3.01Å; E30-I38 VanDerWaalsContact O-CG2 3.24Å; E30-I38 WeakPolarHBondContact O-CG2 3.16Å; E30-N39 HydrophobicContact CG-CB 4.07Å; E30-N39 PolarHBondContact N-O 2.71Å; E30-N39 PolarHBondContact O-N 2.83Å; E30-N39 PolarHBondContact OE1-ND2 2.01Å; E30-Q79 VanDerWaalsContact OE2-CD 3.24Å; E30-Q79 PolarHBondContact OE2-NE2 3.33Å; E30-Q79 PolarHBondContact OE2-OE1 3.41Å
31I98.2Very high97.2Very high2 Ų256.9 Ų56.91%0.0134%0.34CS..EExtended strand (participates in β ladder)trans-129.6138.6175.3-174.7161.5000110.4W13 M14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.5Å; M14-I31 HydrophobicContact CB-CG2 4.29Å; M14-I31 PolarHBondContact N-O 3.01Å; M14-I31 PolarHBondContact O-N 3.11Å; I31-I38 HydrophobicContact CB-CG1 4.43Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.96Å; I31-I38 HydrophobicContact CG1-CD1 4.5Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I31-I50 HydrophobicContact CB-CG2 3.83Å; I31-I50 HydrophobicContact CD1-CG2 4.48Å; I31-I50 HydrophobicContact CG2-CG2 3.63Å; I31-R52 HydrophobicContact CD1-CG 3.93Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.46Å; I31-L59 HydrophobicContact CG2-CD1 3.47Å; I31-L59 VanDerWaalsContact CG2-CD1 3.47Å
32N96.6Very high97.1Very high12 Ų1257.4 Ų57.46%0.06434%0.343CS..  trans-79.6165-179.874.5-22000112.8W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.69Å; W13-N32 HydrophobicContact CE3-CB 3.96Å; W13-N32 HydrophobicContact CG-CB 4.45Å; W13-N32 HydrophobicContact CH2-CB 3.53Å; W13-N32 HydrophobicContact CZ2-CB 3.14Å; W13-N32 HydrophobicContact CZ3-CB 3.9Å; N32-D34 VanDerWaalsContact C-N 3.33Å; N32-D34 PolarHBondContact ND2-OD1 2.86Å; N32-D34 PolarHBondContact O-N 2.86Å; N32-D34 PolarHBondContact OD1-OD1 3.03Å; N32-D34 VanDerWaalsContact OD1-OD1 3.05Å; N32-S35 PolarHBondContact O-N 3.42Å; N32-S35 VanDerWaalsContact O-N 3.16Å; N32-S35 WeakPolarHBondContact OD1-CA 3.26Å; N32-S35 PolarHBondContact OD1-N 3.42Å; N32-S36 PolarHBondContact ND2-OG 2.88Å; N32-S36 PolarHBondContact OD1-N 2.85Å; N32-T37 VanDerWaalsContact CG-N 3.34Å; N32-T37 PolarHBondContact N-O 3.47Å; N32-T37 VanDerWaalsContact N-O 3.14Å; N32-T37 WeakPolarHBondContact ND2-CB 3.39Å; N32-T37 PolarHBondContact ND2-N 3.19Å; N32-T37 PolarHBondContact ND2-OG1 2.85Å; N32-T37 PolarHBondContact OD1-N 3.05Å; N32-T37 PolarHBondContact OD1-O 3.33Å; N32-T37 VanDerWaalsContact OD1-O 3.08Å; N32-R52 VanDerWaalsContact C-NH1 3.32Å; N32-R52 VanDerWaalsContact O-CD 3.27Å; N32-R52 WeakPolarHBondContact O-CD 3.38Å; N32-R52 PolarHBondContact O-NH1 3.09Å
33P97.1Very high96.9Very high33 Ų3357.1 Ų57.121%0.21433%0.327CS..THydrogen-bonded Turntrans-42.7-47.4178.2-42.244.3000117.2S10 W13 R52 N54S10-P33 VanDerWaalsContact O-CB 3.26Å; S10-P33 WeakPolarHBondContact O-CB 3.25Å; W13-P33 VanDerWaalsContact CD1-CD 3.49Å; P33-R52 PolarHBondContact O-NE 2.83Å; P33-N54 PolarHBondContact O-ND2 2.9Å
34D96.4Very high96.8Very high106 Ų10650.4 Ų50.457%0.56730%0.298SS*.THydrogen-bonded Turntrans-963.2-174.267.3-6.4000112.9N32 S36N32-D34 VanDerWaalsContact C-N 3.33Å; N32-D34 PolarHBondContact ND2-OD1 2.86Å; N32-D34 PolarHBondContact O-N 2.86Å; N32-D34 PolarHBondContact OD1-OD1 3.03Å; N32-D34 VanDerWaalsContact OD1-OD1 3.05Å; D34-S36 PolarHBondContact O-N 2.86Å; D34-S36 WeakPolarHBondContact OD1-CB 3.33Å; D34-S36 PolarHBondContact OD1-N 3.48Å; D34-S36 PolarHBondContact OD1-OG 2.91Å; D34-S36 PolarHBondContact OD2-OG 3.29Å
35S97.4Very high96.6Very high52 Ų5253.9 Ų53.936%0.36430%0.298SS..SBendtrans61.913-176.6-45.20000115.4N32 T37 R52N32-S35 PolarHBondContact O-N 3.42Å; N32-S35 VanDerWaalsContact O-N 3.16Å; N32-S35 WeakPolarHBondContact OD1-CA 3.26Å; N32-S35 PolarHBondContact OD1-N 3.42Å; S35-T37 VanDerWaalsContact C-N 3.31Å; S35-R52 WeakPolarHBondContact OG-CD 3.19Å; S35-R52 WeakPolarHBondContact OG-CG 3.41Å
36S97.5Very high96.4Very high83 Ų8355 Ų5558%0.5831%0.305SS*.SBendtrans-75.3-21178.665.20000113.3N32 D34N32-S36 PolarHBondContact ND2-OG 2.88Å; N32-S36 PolarHBondContact OD1-N 2.85Å; D34-S36 PolarHBondContact O-N 2.86Å; D34-S36 WeakPolarHBondContact OD1-CB 3.33Å; D34-S36 PolarHBondContact OD1-N 3.48Å; D34-S36 PolarHBondContact OD1-OG 2.91Å; D34-S36 PolarHBondContact OD2-OG 3.29Å
37T97.5Very high96.3Very high55 Ų5552.6 Ų52.634%0.33729%0.293SS..  trans-130.8131.4-179-53.60000110.8W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.9Å; W13-T37 HydrophobicContact CZ3-CG2 4.5Å; N32-T37 VanDerWaalsContact CG-N 3.34Å; N32-T37 PolarHBondContact N-O 3.47Å; N32-T37 VanDerWaalsContact N-O 3.14Å; N32-T37 WeakPolarHBondContact ND2-CB 3.39Å; N32-T37 PolarHBondContact ND2-N 3.19Å; N32-T37 PolarHBondContact ND2-OG1 2.85Å; N32-T37 PolarHBondContact OD1-N 3.05Å; N32-T37 PolarHBondContact OD1-O 3.33Å; N32-T37 VanDerWaalsContact OD1-O 3.08Å; S35-T37 VanDerWaalsContact C-N 3.31Å
38I97.8Very high96.3Very high62 Ų6249.1 Ų49.132%0.31828%0.28SS..EExtended strand (participates in β ladder)trans-133.2121.6173.1-44.8178.3000108.5E30 I31 Y40 I50E30-I38 WeakPolarHBondContact O-CA 3.01Å; E30-I38 VanDerWaalsContact O-CG2 3.24Å; E30-I38 WeakPolarHBondContact O-CG2 3.16Å; I31-I38 HydrophobicContact CB-CG1 4.43Å; I31-I38 HydrophobicContact CD1-CD1 3.92Å; I31-I38 HydrophobicContact CD1-CG1 3.96Å; I31-I38 HydrophobicContact CG1-CD1 4.5Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I38-Y40 HydrophobicContact CB-CE2 3.91Å; 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 3.49Å; I38-I50 HydrophobicContact CG2-CB 4.15Å
39N96.9Very high96.3Very high67 Ų6753.1 Ų53.136%0.35830%0.301SS..EExtended strand (participates in β ladder)trans-103.9147.1175.3-59-42.9000109.4W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.76Å; W27-N39 HydrophobicContact CZ2-CB 4.39Å; G29-N39 CarbonylContact C-O 3.59Å; G29-N39 WeakPolarHBondContact CA-O 3.41Å; E30-N39 HydrophobicContact CG-CB 4.07Å; E30-N39 PolarHBondContact N-O 2.71Å; E30-N39 PolarHBondContact O-N 2.83Å; E30-N39 PolarHBondContact OE1-ND2 2.01Å
40Y97.6Very high96.3Very high43 Ų4353.2 Ų53.217%0.16930%0.301CS..EExtended strand (participates in β ladder)trans-136.8153.3-179.3-69.7-88.9000110.7I28 I38 P42 K45 F48 I50I28-Y40 WeakPolarHBondContact O-CA 3.4Å; I38-Y40 HydrophobicContact CB-CE2 3.91Å; 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 3.49Å; Y40-P42 WeakPolarHBondContact O-CD 3.42Å; Y40-K45 HydrophobicContact CD2-CD 4.41Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.11Å; Y40-K45 HydrophobicContact CG-CG 4.01Å; Y40-F48 WeakPolarHBondContact CE1-O 3.4Å; Y40-I50 HydrophobicContact CD1-CD1 4.34Å; Y40-I50 HydrophobicContact CE1-CB 4.47Å; Y40-I50 HydrophobicContact CE1-CD1 3.85Å; Y40-I50 HydrophobicContact CE1-CG1 3.82Å; Y40-I50 PolarHBondContact OH-N 2.76Å
41T96.9Very high96.4Very high31 Ų3154.8 Ų54.819%0.1931%0.314CS..  trans-64.3124.5157.3-67.80000108.7W27 I28 S43 L44 K45W27-T41 WeakPolarHBondContact O-CB 3.35Å; W27-T41 PolarHBondContact O-OG1 3.41Å; I28-T41 PolarHBondContact O-N 2.73Å; T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.48Å; T41-S43 PolarHBondContact O-N 2.63Å; T41-S43 VanDerWaalsContact O-N 3.14Å; T41-L44 HydrophobicContact CG2-CD1 4.27Å; T41-L44 HydrophobicContact CG2-CG 4.13Å; T41-L44 PolarHBondContact O-N 3.22Å; T41-K45 PolarHBondContact O-N 3.48Å
42P95.6Very high96.4Very high115 Ų11555.9 Ų55.975%0.74732%0.318SS*.THydrogen-bonded Turntrans-54-39.1-171.4-30.736000114.8Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.42Å; P42-L44 PolarHBondContact O-N 3.27Å
43S92.5Very high96.5Very high83 Ų8357.3 Ų57.358%0.5833%0.326SS*.THydrogen-bonded Turntrans-69-15.417954.40000114.3T41T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.48Å; T41-S43 PolarHBondContact O-N 2.63Å; T41-S43 VanDerWaalsContact O-N 3.14Å
44L93.7Very high96.5Very high4 Ų458.5 Ų58.52%0.02133%0.33CS..THydrogen-bonded Turntrans-110.3-15.3-172.8-58.2-173.6000113.4R18 E26 I28 T41 P42 D46 K47 F48R18-L44 VanDerWaalsContact NH2-CD2 3.33Å; E26-L44 HydrophobicContact CG-CD1 4.38Å; I28-L44 HydrophobicContact CB-CD1 4.45Å; I28-L44 HydrophobicContact CG1-CD1 4.07Å; T41-L44 HydrophobicContact CG2-CD1 4.27Å; T41-L44 HydrophobicContact CG2-CG 4.13Å; T41-L44 PolarHBondContact O-N 3.22Å; P42-L44 PolarHBondContact O-N 3.27Å; L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 2.91Å; L44-K47 PolarHBondContact O-N 3.14Å; L44-F48 HydrophobicContact CB-CD2 3.97Å; L44-F48 HydrophobicContact CB-CE2 4.23Å; L44-F48 HydrophobicContact CD2-CE2 4.27Å; L44-F48 PolarHBondContact O-N 2.78Å
45K92.5Very high96.5Very high127 Ų12758.1 Ų58.155%0.55234%0.342SS*.THydrogen-bonded Turntrans-55.6-35.5-175.9-176179.2176.2-177.20114Y40 T41 K47Y40-K45 HydrophobicContact CD2-CD 4.41Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CG-CB 4.11Å; Y40-K45 HydrophobicContact CG-CG 4.01Å; T41-K45 PolarHBondContact O-N 3.48Å; K45-K47 VanDerWaalsContact C-N 3.3Å; K45-K47 PolarHBondContact O-N 2.83Å
46D93.3Very high96.5Very high124 Ų12461.8 Ų61.866%0.66335%0.351SS*.THydrogen-bonded Turntrans-81.6-10.4-177.6-66.6-25.9000113.7L44L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 2.91Å
47K95.4Very high96.6Very high15 Ų1560.8 Ų60.87%0.06534%0.339CS..THydrogen-bonded Turntrans-99.7-32.4-177.1-59.6-173.6179.7-169.50112.5L44 K45 S64 K65 E69 D70L44-K47 PolarHBondContact O-N 3.14Å; K45-K47 VanDerWaalsContact C-N 3.3Å; K45-K47 PolarHBondContact O-N 2.83Å; K47-S64 PolarHBondContact O-N 2.85Å; K47-K65 HydrophobicContact CG-CB 4.49Å; K47-E69 IonicContact NZ-OE1 3.75Å; K47-E69 PolarHBondContact NZ-OE1 2.79Å; K47-D70 WeakPolarHBondContact CD-OD2 2.97Å; K47-D70 IonicContact NZ-OD1 3.34Å; K47-D70 PolarHBondContact NZ-OD1 3.04Å; K47-D70 IonicContact NZ-OD2 2.83Å; K47-D70 PolarHBondContact NZ-OD2 2.96Å
48F96.6Very high96.6Very high0 Ų058.9 Ų58.90%033%0.328CS..EExtended strand (participates in β ladder)trans-124.1139.2-169.3-58.6-62.3000112.3I28 Y40 L44 L61 Q62 M63 V66 Y74I28-F48 HydrophobicContact CG2-CB 4.1Å; I28-F48 HydrophobicContact CG2-CD2 3.73Å; I28-F48 HydrophobicContact CG2-CE2 4.48Å; I28-F48 HydrophobicContact CG2-CG 4.1Å; Y40-F48 WeakPolarHBondContact CE1-O 3.4Å; L44-F48 HydrophobicContact CB-CD2 3.97Å; L44-F48 HydrophobicContact CB-CE2 4.23Å; L44-F48 HydrophobicContact CD2-CE2 4.27Å; L44-F48 PolarHBondContact O-N 2.78Å; F48-L61 HydrophobicContact CB-CD1 3.8Å; F48-L61 HydrophobicContact CD1-CD1 4.31Å; F48-L61 HydrophobicContact CD1-CD2 4.33Å; F48-L61 HydrophobicContact CD1-CG 4.22Å; F48-L61 HydrophobicContact CG-CD1 4.24Å; F48-Q62 CarbonylContact C-O 3.55Å; F48-Q62 WeakPolarHBondContact CA-O 3.47Å; F48-M63 HydrophobicContact CD1-CB 4.22Å; F48-M63 HydrophobicContact CD1-CG 3.76Å; F48-M63 HydrophobicContact CE1-CB 4.19Å; F48-M63 HydrophobicContact CE1-CE 4.09Å; F48-M63 HydrophobicContact CE1-CG 3.72Å; F48-M63 HydrophobicContact CE1-SD 4.06Å; F48-V66 HydrophobicContact CE1-CG1 3.84Å; F48-V66 HydrophobicContact CZ-CG1 4.28Å; F48-Y74 HydrophobicContact CE1-CE1 4.1Å; F48-Y74 HydrophobicContact CZ-CE1 4Å
49I97.1Very high96.7Very high85 Ų8556 Ų5644%0.43631%0.312SS..EExtended strand (participates in β ladder)trans-120.9119.7172.7-57.1171.1000107.8Q62I49-Q62 HydrophobicContact CB-CB 4.23Å; I49-Q62 PolarHBondContact N-O 3.25Å; I49-Q62 PolarHBondContact O-N 2.99Å
50I98.3Very high96.7Very high2 Ų256.4 Ų56.41%0.0131%0.31CS..EExtended strand (participates in β ladder)trans-91.4135.2175.1-58.7173.3000108.8I31 I38 Y40 L59 L61I31-I50 HydrophobicContact CB-CG2 3.83Å; I31-I50 HydrophobicContact CD1-CG2 4.48Å; I31-I50 HydrophobicContact CG2-CG2 3.63Å; I38-I50 HydrophobicContact CG2-CB 4.15Å; Y40-I50 HydrophobicContact CD1-CD1 4.34Å; Y40-I50 HydrophobicContact CE1-CB 4.47Å; Y40-I50 HydrophobicContact CE1-CD1 3.85Å; Y40-I50 HydrophobicContact CE1-CG1 3.82Å; Y40-I50 PolarHBondContact OH-N 2.76Å; I50-L59 HydrophobicContact CG2-CD1 4.02Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å
51S98.4Very high96.8Very high50 Ų5055.4 Ų55.435%0.3531%0.307SS..EExtended strand (participates in β ladder)trans-146.7165.6171.263.30000110.4Y60S51-Y60 PolarHBondContact N-O 3.24Å; S51-Y60 PolarHBondContact O-N 3.15Å; S51-Y60 WeakPolarHBondContact OG-CB 3.31Å
52R98.6Very high96.8Very high25 Ų2559.4 Ų59.49%0.09432%0.324CS..EExtended strand (participates in β ladder)trans-141.5153-178.564.2-176.1-67.6159.32.9111.6F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 VanDerWaalsContact CD1-NH2 3.29Å; F9-R52 HydrophobicContact CE1-CB 4.19Å; F9-R52 VanDerWaalsContact CE1-NH2 3.25Å; F9-R52 HydrophobicContact CZ-CB 4.12Å; F9-R52 PolarHBondContact O-NH2 2.78Å; Y12-R52 PolarHBondContact O-NH1 2.8Å; I31-R52 HydrophobicContact CD1-CG 3.93Å; I31-R52 HydrophobicContact CG1-CG 4.38Å; I31-R52 HydrophobicContact CG2-CB 4.46Å; N32-R52 VanDerWaalsContact C-NH1 3.32Å; N32-R52 VanDerWaalsContact O-CD 3.27Å; N32-R52 WeakPolarHBondContact O-CD 3.38Å; N32-R52 PolarHBondContact O-NH1 3.09Å; P33-R52 PolarHBondContact O-NE 2.83Å; S35-R52 WeakPolarHBondContact OG-CD 3.19Å; S35-R52 WeakPolarHBondContact OG-CG 3.41Å; R52-N54 PolarHBondContact NE-OD1 2.93Å; R52-N54 PolarHBondContact NH2-OD1 3.19Å; R52-T58 CarbonylContact C-O 3.39Å; R52-T58 WeakPolarHBondContact CA-O 3.24Å; R52-L59 HydrophobicContact CB-CD1 4.19Å
53D98.3Very high96.9Very high41 Ų4156.8 Ų56.822%0.21930%0.302CS..EExtended strand (participates in β ladder)trans-125.8107.5170.9-176-25.5000108.3A55 K56 N57 T58 Y60D53-A55 WeakPolarHBondContact OD1-CB 3.49Å; D53-A55 PolarHBondContact OD1-N 2.92Å; D53-K56 HydrophobicContact CB-CB 4.2Å; D53-K56 PolarHBondContact O-N 2.64Å; D53-K56 PolarHBondContact OD1-N 3.34Å; D53-K56 VanDerWaalsContact OD1-N 3.08Å; D53-K56 VanDerWaalsContact OD2-CD 3.26Å; D53-K56 WeakPolarHBondContact OD2-CD 3.31Å; D53-K56 VanDerWaalsContact OD2-CE 3.31Å; D53-K56 WeakPolarHBondContact OD2-CE 3.49Å; D53-K56 WeakPolarHBondContact OD2-CG 3.44Å; D53-K56 IonicContact OD2-NZ 3.2Å; D53-K56 PolarHBondContact OD2-NZ 3.01Å; D53-N57 PolarHBondContact O-N 3.04Å; D53-T58 PolarHBondContact N-O 2.88Å; D53-T58 PolarHBondContact O-N 3.39Å; D53-Y60 HydrophobicContact CB-CE2 3.88Å
54N97.9Very high96.8Very high59 Ų5956.1 Ų56.132%0.31630%0.297SS..THydrogen-bonded Turntrans-71.1-30.5-178.8-72.7-15.8000112.5F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CD1-OD1 3.35Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.48Å; P33-N54 PolarHBondContact O-ND2 2.9Å; R52-N54 PolarHBondContact NE-OD1 2.93Å; R52-N54 PolarHBondContact NH2-OD1 3.19Å; N54-K56 PolarHBondContact O-N 2.93Å; N54-N57 PolarHBondContact O-N 3.02Å; N54-N57 PolarHBondContact O-OD1 2.93Å
55A97.1Very high96.6Very high97 Ų9762.7 Ų62.780%0.80233%0.326SS*.THydrogen-bonded Turntrans-68.8-29.4177.500000111.5D53D53-A55 WeakPolarHBondContact OD1-CB 3.49Å; D53-A55 PolarHBondContact OD1-N 2.92Å
56K97.9Very high96.7Very high129 Ų12958.9 Ų58.956%0.56131%0.313SS*.THydrogen-bonded Turntrans-98.12.3176.6-61.2-175.8-167.7119.40114.1D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.2Å; D53-K56 PolarHBondContact O-N 2.64Å; D53-K56 PolarHBondContact OD1-N 3.34Å; D53-K56 VanDerWaalsContact OD1-N 3.08Å; D53-K56 VanDerWaalsContact OD2-CD 3.26Å; D53-K56 WeakPolarHBondContact OD2-CD 3.31Å; D53-K56 VanDerWaalsContact OD2-CE 3.31Å; D53-K56 WeakPolarHBondContact OD2-CE 3.49Å; D53-K56 WeakPolarHBondContact OD2-CG 3.44Å; D53-K56 IonicContact OD2-NZ 3.2Å; D53-K56 PolarHBondContact OD2-NZ 3.01Å; N54-K56 PolarHBondContact O-N 2.93Å; K56-T58 PolarHBondContact O-N 2.9Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3.37Å
57N97.9Very high96.8Very high63 Ų6359.9 Ų59.934%0.33731%0.308SS..THydrogen-bonded Turntrans46.739.5-171.5-62-40.9000113A4 F9 D53 N54A4-N57 PolarHBondContact N-O 3.3Å; F9-N57 HydrophobicContact CB-CB 3.92Å; F9-N57 WeakPolarHBondContact CB-OD1 3.2Å; F9-N57 HydrophobicContact CD1-CB 4.39Å; F9-N57 HydrophobicContact CG-CB 4.16Å; D53-N57 PolarHBondContact O-N 3.04Å; N54-N57 PolarHBondContact O-N 3.02Å; N54-N57 PolarHBondContact O-OD1 2.93Å
58T98.6Very high96.8Very high15 Ų1562.7 Ų62.79%0.09233%0.33CS..EExtended strand (participates in β ladder)trans-123.3131.5-169.2-60.40000111.9C2 R52 D53 K56 Y60C2-T58 WeakPolarHBondContact O-CA 3.32Å; R52-T58 CarbonylContact C-O 3.39Å; R52-T58 WeakPolarHBondContact CA-O 3.24Å; D53-T58 PolarHBondContact N-O 2.88Å; D53-T58 PolarHBondContact O-N 3.39Å; K56-T58 PolarHBondContact O-N 2.9Å; K56-T58 VanDerWaalsContact O-N 3.11Å; K56-T58 PolarHBondContact O-OG1 3.37Å; T58-Y60 HydrophobicContact CG2-CD1 4.32Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.7Å; T58-Y60 HydrophobicContact CG2-CE2 3.66Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.32Å
59L98.8Very high96.7Very high0 Ų068.1 Ų68.10%036%0.355CS..EExtended strand (participates in β ladder)trans-97.3142.3170.7-171.771.6000110.5S1 C2 F9 M14 W16 I31 I50 R52 C76S1-L59 CarbonylContact C-O 3.59Å; S1-L59 WeakPolarHBondContact CA-O 3.22Å; C2-L59 HydrophobicContact CB-CB 4.4Å; C2-L59 PolarHBondContact N-O 3.04Å; C2-L59 PolarHBondContact O-N 3.1Å; F9-L59 HydrophobicContact CE2-CB 4.24Å; F9-L59 HydrophobicContact CZ-CB 4.18Å; M14-L59 HydrophobicContact CB-CD1 3.72Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.31Å; W16-L59 HydrophobicContact CD2-CD2 4.26Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.14Å; W16-L59 HydrophobicContact CZ2-CG 4.25Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; I31-L59 HydrophobicContact CG2-CD1 3.47Å; I31-L59 VanDerWaalsContact CG2-CD1 3.47Å; I50-L59 HydrophobicContact CG2-CD1 4.02Å; R52-L59 HydrophobicContact CB-CD1 4.19Å; L59-C76 HydrophobicContact CD2-CB 4.09Å
60Y98.7Very high96.7Very high76 Ų7664 Ų6430%0.29833%0.334SS..EExtended strand (participates in β ladder)trans-124.1148.1179.7-58.8-86.5000110.9W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 3.15Å; W16-Y60 VanDerWaalsContact NE1-O 3.09Å; S51-Y60 PolarHBondContact N-O 3.24Å; S51-Y60 PolarHBondContact O-N 3.15Å; S51-Y60 WeakPolarHBondContact OG-CB 3.31Å; D53-Y60 HydrophobicContact CB-CE2 3.88Å; T58-Y60 HydrophobicContact CG2-CD1 4.32Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.7Å; T58-Y60 HydrophobicContact CG2-CE2 3.66Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.32Å
61L98.5Very high96.6Very high23 Ų2365.4 Ų65.412%0.1234%0.343CS..EExtended strand (participates in β ladder)trans-131.4105.6170.4-171.765.4000106.4W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.31Å; W16-L61 HydrophobicContact CB-CD2 4.26Å; W16-L61 HydrophobicContact CD2-CB 3.82Å; W16-L61 HydrophobicContact CD2-CD1 4.5Å; W16-L61 HydrophobicContact CD2-CD2 3.87Å; W16-L61 HydrophobicContact CD2-CG 4.3Å; W16-L61 HydrophobicContact CE3-CB 4.4Å; W16-L61 HydrophobicContact CE3-CD2 4Å; W16-L61 HydrophobicContact CG-CB 4.13Å; W16-L61 HydrophobicContact CG-CD1 3.98Å; W16-L61 HydrophobicContact CG-CD2 3.98Å; W16-L61 HydrophobicContact CG-CG 4.28Å; W16-L61 HydrophobicContact CH2-CB 4.49Å; W16-L61 HydrophobicContact CZ2-CB 3.89Å; I28-L61 HydrophobicContact CD1-CD2 3.98Å; I28-L61 HydrophobicContact CG2-CD1 4.38Å; F48-L61 HydrophobicContact CB-CD1 3.8Å; F48-L61 HydrophobicContact CD1-CD1 4.31Å; F48-L61 HydrophobicContact CD1-CD2 4.33Å; F48-L61 HydrophobicContact CD1-CG 4.22Å; F48-L61 HydrophobicContact CG-CD1 4.24Å; I50-L61 HydrophobicContact CG1-CD1 3.76Å; L61-M63 HydrophobicContact CD2-CE 3.53Å; L61-M63 HydrophobicContact CG-CE 4.21Å; L61-M63 HydrophobicContact CG-CG 4.44Å; L61-Y74 HydrophobicContact CD2-CD1 3.76Å; L61-Y74 HydrophobicContact CD2-CE1 4.16Å
62Q98.1Very high96.6Very high114 Ų11463.2 Ų63.253%0.53333%0.327SS..EExtended strand (participates in β ladder)trans-86.1131171.6177178.2-14.200108.6F48 I49F48-Q62 CarbonylContact C-O 3.55Å; F48-Q62 WeakPolarHBondContact CA-O 3.47Å; I49-Q62 HydrophobicContact CB-CB 4.23Å; I49-Q62 PolarHBondContact N-O 3.25Å; I49-Q62 PolarHBondContact O-N 2.99Å
63M95.9Very high96.6Very high60 Ų6065.2 Ų65.230%0.29634%0.339SS..EExtended strand (participates in β ladder)trans-115116.9-176.7-55.9-171.6168.600108.5F48 L61 V66 Y74 V96F48-M63 HydrophobicContact CD1-CB 4.22Å; F48-M63 HydrophobicContact CD1-CG 3.76Å; F48-M63 HydrophobicContact CE1-CB 4.19Å; F48-M63 HydrophobicContact CE1-CE 4.09Å; F48-M63 HydrophobicContact CE1-CG 3.72Å; F48-M63 HydrophobicContact CE1-SD 4.06Å; L61-M63 HydrophobicContact CD2-CE 3.53Å; L61-M63 HydrophobicContact CG-CE 4.21Å; L61-M63 HydrophobicContact CG-CG 4.44Å; M63-V66 HydrophobicContact CB-CG1 3.79Å; M63-V66 HydrophobicContact CG-CG1 4.47Å; M63-V66 HydrophobicContact SD-CG1 4.43Å; M63-Y74 HydrophobicContact CE-CD1 3.43Å; M63-Y74 VanDerWaalsContact CE-CD1 3.43Å; M63-Y74 HydrophobicContact CE-CD2 4.1Å; M63-Y74 HydrophobicContact CE-CE1 3.34Å; M63-Y74 HydrophobicContact CE-CE2 4.06Å; M63-Y74 HydrophobicContact CE-CG 3.81Å; M63-V96 HydrophobicContact CE-CG2 4.3Å; M63-V96 HydrophobicContact SD-CG1 4.27Å
64S91.3Very high96.6Very high69 Ų6963.4 Ų63.448%0.48333%0.33SS..  trans-117.9-42.5-171.2-55.30000114K47K47-S64 PolarHBondContact O-N 2.85Å
65K90.4Very high96.7Very high142 Ų14262.3 Ų62.362%0.61732%0.321SS*.SBendtrans-116.641.7-175.3-61.1-178.9-174.7170.10111.8K47K47-K65 HydrophobicContact CG-CB 4.49Å
66V94.6Very high96.7Very high48 Ų4858.2 Ų58.229%0.29129%0.287SS..  trans-73.5145.6-178.3-69.10000111.6F48 M63 D70 V98F48-V66 HydrophobicContact CE1-CG1 3.84Å; F48-V66 HydrophobicContact CZ-CG1 4.28Å; M63-V66 HydrophobicContact CB-CG1 3.79Å; M63-V66 HydrophobicContact CG-CG1 4.47Å; M63-V66 HydrophobicContact SD-CG1 4.43Å; V66-D70 WeakPolarHBondContact CA-OD2 3.45Å; V66-D70 HydrophobicContact CB-CB 4.24Å; V66-D70 HydrophobicContact CG1-CB 4.27Å; V66-V98 HydrophobicContact CB-CG2 4.21Å; V66-V98 HydrophobicContact CG2-CG1 4.37Å; V66-V98 HydrophobicContact CG2-CG2 4.08Å
67R95.2Very high96.7Very high144 Ų14452.1 Ų52.154%0.54326%0.26SS..  trans-125.5172.1177.9-74.2177.8-102.4178.3-6.6109.4E69 D70 V98R67-E69 HydrophobicContact CB-CG 3.86Å; R67-E69 IonicContact CZ-OE1 3.97Å; R67-E69 IonicContact NE-OE1 2.8Å; R67-E69 IonicContact NH1-OE1 2.71Å; R67-E69 PolarHBondContact O-N 2.9Å; R67-E69 VanDerWaalsContact O-N 3.15Å; R67-D70 PolarHBondContact N-OD2 2.85Å; R67-D70 WeakPolarHBondContact O-CB 3.36Å; R67-D70 PolarHBondContact O-N 3.31Å; R67-V98 WeakPolarHBondContact O-CB 3.41Å
68S95.7Very high96.7Very high75 Ų7550 Ų5052%0.52425%0.248SC..G310 helixtrans-55-33.917953.20000113.4D70 T71 V98S68-D70 PolarHBondContact O-N 3.06Å; S68-T71 VanDerWaalsContact O-CB 3.3Å; S68-T71 WeakPolarHBondContact O-CB 3.48Å; S68-T71 PolarHBondContact O-N 3.35Å; S68-T71 VanDerWaalsContact O-N 3.11Å; S68-T71 PolarHBondContact O-OG1 3.08Å; S68-V98 WeakPolarHBondContact CA-O 3.5Å
69E94Very high96.4Very high113 Ų11350.2 Ų50.253%0.52825%0.248SC..G310 helixtrans-61.1-19173.167.4-167.4-157.300114.5K47 R67 T71K47-E69 IonicContact NZ-OE1 3.75Å; K47-E69 PolarHBondContact NZ-OE1 2.79Å; R67-E69 HydrophobicContact CB-CG 3.86Å; R67-E69 IonicContact CZ-OE1 3.97Å; R67-E69 IonicContact NE-OE1 2.8Å; R67-E69 IonicContact NH1-OE1 2.71Å; R67-E69 PolarHBondContact O-N 2.9Å; R67-E69 VanDerWaalsContact O-N 3.15Å; E69-T71 VanDerWaalsContact C-N 3.29Å
70D96.1Very high95.8Very high0 Ų050.3 Ų50.30%025%0.249CC..G310 helixtrans-89.35177.9-57-57.2000112.3R18 K47 V66 R67 S68 A72 Y74R18-D70 IonicContact CZ-OD1 2.93Å; R18-D70 IonicContact NH1-OD1 2.64Å; R18-D70 PolarHBondContact NH1-OD1 3.23Å; R18-D70 IonicContact NH2-OD1 3.75Å; K47-D70 WeakPolarHBondContact CD-OD2 2.97Å; K47-D70 IonicContact NZ-OD1 3.34Å; K47-D70 PolarHBondContact NZ-OD1 3.04Å; K47-D70 IonicContact NZ-OD2 2.83Å; K47-D70 PolarHBondContact NZ-OD2 2.96Å; V66-D70 WeakPolarHBondContact CA-OD2 3.45Å; V66-D70 HydrophobicContact CB-CB 4.24Å; V66-D70 HydrophobicContact CG1-CB 4.27Å; R67-D70 PolarHBondContact N-OD2 2.85Å; R67-D70 WeakPolarHBondContact O-CB 3.36Å; R67-D70 PolarHBondContact O-N 3.31Å; S68-D70 PolarHBondContact O-N 3.06Å; D70-A72 PolarHBondContact O-N 3.15Å; D70-Y74 PolarHBondContact O-OH 3.11Å
71T97.7Very high95.1Very high31 Ų3153.6 Ų53.619%0.1926%0.26CS..  trans-62.7117.2170.3-67.40000110.1P21 S68 E69 V96 T97 V98P21-T71 WeakPolarHBondContact CD-O 3.22Å; S68-T71 VanDerWaalsContact O-CB 3.3Å; S68-T71 WeakPolarHBondContact O-CB 3.48Å; S68-T71 PolarHBondContact O-N 3.35Å; S68-T71 VanDerWaalsContact O-N 3.11Å; S68-T71 PolarHBondContact O-OG1 3.08Å; E69-T71 VanDerWaalsContact C-N 3.29Å; T71-V96 WeakPolarHBondContact CA-O 3.17Å; T71-T97 HydrophobicContact CG2-CG2 4.27Å; T71-V98 PolarHBondContact OG1-N 2.69Å; T71-V98 PolarHBondContact OG1-O 3.46Å
72A98.2Very high94.2Very high4 Ų460.8 Ų60.83%0.03329%0.293CS..EExtended strand (participates in β ladder)trans-163.9168.3-174.200000112.1R18 Q19 D70 Y74 V96R18-A72 HydrophobicContact CB-CB 3.97Å; Q19-A72 VanDerWaalsContact O-CA 3.31Å; Q19-A72 WeakPolarHBondContact O-CA 3.3Å; Q19-A72 VanDerWaalsContact O-CB 3.28Å; Q19-A72 WeakPolarHBondContact O-CB 3.35Å; D70-A72 PolarHBondContact O-N 3.15Å; A72-Y74 HydrophobicContact CB-CD2 4.21Å; A72-Y74 HydrophobicContact CB-CE2 3.69Å; A72-Y74 WeakPolarHBondContact O-CD2 3.39Å; A72-V96 PolarHBondContact N-O 3.05Å; A72-V96 VanDerWaalsContact N-O 3.09Å; A72-V96 PolarHBondContact O-N 3.16Å
73L98.5Very high93.3Very high66 Ų6660.4 Ų60.435%0.34629%0.294SS..EExtended strand (participates in β ladder)trans-80134.2156.2-73.7164.6000109R18 Q19 Y75 T94R18-L73 CarbonylContact C-O 3.4Å; R18-L73 WeakPolarHBondContact CA-O 3.5Å; R18-L73 WeakPolarHBondContact CB-O 3.31Å; Q19-L73 HydrophobicContact CB-CB 4.46Å; Q19-L73 PolarHBondContact N-O 2.75Å; Q19-L73 PolarHBondContact O-N 2.72Å; L73-Y75 HydrophobicContact CB-CE2 3.57Å; L73-Y75 WeakPolarHBondContact CB-OH 3.48Å; L73-Y75 VanDerWaalsContact CD1-OH 3.25Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.37Å; L73-T94 CarbonylContact C-O 3.54Å; L73-T94 WeakPolarHBondContact CA-O 3.26Å
74Y98.6Very high92.7Very high4 Ų460.7 Ų60.72%0.01631%0.313CS..EExtended strand (participates in β ladder)trans-115.4125.9179.6-72.9-100.7000110.1V17 R18 I28 F48 L61 M63 D70 A72 G93 T94 V96V17-Y74 CarbonylContact O-C 3.54Å; V17-Y74 WeakPolarHBondContact O-CA 3.26Å; R18-Y74 HydrophobicContact CB-CD1 3.9Å; R18-Y74 HydrophobicContact CB-CE1 3.88Å; R18-Y74 HydrophobicContact CB-CG 4.3Å; I28-Y74 HydrophobicContact CD1-CD1 3.64Å; I28-Y74 HydrophobicContact CD1-CE1 3.6Å; F48-Y74 HydrophobicContact CE1-CE1 4.1Å; F48-Y74 HydrophobicContact CZ-CE1 4Å; L61-Y74 HydrophobicContact CD2-CD1 3.76Å; L61-Y74 HydrophobicContact CD2-CE1 4.16Å; M63-Y74 HydrophobicContact CE-CD1 3.43Å; M63-Y74 VanDerWaalsContact CE-CD1 3.43Å; M63-Y74 HydrophobicContact CE-CD2 4.1Å; M63-Y74 HydrophobicContact CE-CE1 3.34Å; M63-Y74 HydrophobicContact CE-CE2 4.06Å; M63-Y74 HydrophobicContact CE-CG 3.81Å; D70-Y74 PolarHBondContact O-OH 3.11Å; A72-Y74 HydrophobicContact CB-CD2 4.21Å; A72-Y74 HydrophobicContact CB-CE2 3.69Å; A72-Y74 WeakPolarHBondContact O-CD2 3.39Å; Y74-G93 CarbonylContact O-C 3.48Å; Y74-G93 VanDerWaalsContact O-CA 3.22Å; Y74-G93 WeakPolarHBondContact O-CA 3.26Å; Y74-T94 PolarHBondContact N-O 3.05Å; Y74-T94 PolarHBondContact O-N 2.93Å; Y74-V96 HydrophobicContact CD2-CB 3.81Å; Y74-V96 HydrophobicContact CD2-CG2 3.68Å; Y74-V96 HydrophobicContact CE2-CB 3.72Å; Y74-V96 HydrophobicContact CE2-CG1 4.47Å; Y74-V96 HydrophobicContact CE2-CG2 4.04Å; Y74-V96 HydrophobicContact CG-CG2 4.44Å
75Y98.7Very high92.3Very high35 Ų3561.5 Ų61.514%0.13731%0.311CS..EExtended strand (participates in β ladder)trans-117.8138.6-176.6-54-92.7000109.6W16 V17 Q19 L25 L73 W90W16-Y75 WeakPolarHBondContact CA-O 3.39Å; W16-Y75 VanDerWaalsContact CE3-O 3.22Å; V17-Y75 PolarHBondContact N-O 2.77Å; V17-Y75 PolarHBondContact O-N 3.08Å; Q19-Y75 HydrophobicContact CB-CE2 3.98Å; L25-Y75 HydrophobicContact CD2-CD2 4.36Å; L25-Y75 HydrophobicContact CD2-CE2 4.2Å; L73-Y75 HydrophobicContact CB-CE2 3.57Å; L73-Y75 WeakPolarHBondContact CB-OH 3.48Å; L73-Y75 VanDerWaalsContact CD1-OH 3.25Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.37Å; Y75-W90 HydrophobicContact CG-CE3 4.31Å; Y75-W90 HydrophobicContact CG-CZ3 4.43Å
76C98.3Very high92.3Very high11 Ų1156.6 Ų56.67%0.07430%0.297CS..EExtended strand (participates in β ladder)trans-91146.3159550000109.1C2 S15 W16 L59 G91C2-C76 HydrophobicContact CB-CB 3.35Å; C2-C76 WeakPolarHBondContact CB-SG 3.4Å; C2-C76 WeakPolarHBondContact SG-CB 3.29Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 2.9Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.31Å; S15-C76 WeakPolarHBondContact O-CA 3.49Å; W16-C76 HydrophobicContact CE3-CB 4.36Å; W16-C76 HydrophobicContact CH2-CB 4.19Å; W16-C76 HydrophobicContact CZ2-CB 4.42Å; W16-C76 HydrophobicContact CZ3-CB 4.17Å; L59-C76 HydrophobicContact CD2-CB 4.09Å; C76-G91 PolarHBondContact O-N 2.98Å
77A97.9Very high92.2Very high1 Ų156.9 Ų56.91%0.00830%0.296CS..EExtended strand (participates in β ladder)trans-138.8147.6174.200000111M14 S15 M87 Y89 W90M14-A77 WeakPolarHBondContact CE-O 3.19Å; S15-A77 PolarHBondContact N-O 2.79Å; S15-A77 PolarHBondContact O-N 3.01Å; A77-M87 HydrophobicContact CB-CB 4.19Å; A77-M87 HydrophobicContact CB-CG 4.22Å; A77-M87 HydrophobicContact CB-SD 4.09Å; A77-Y89 CarbonylContact C-O 3.58Å; A77-Y89 WeakPolarHBondContact CA-O 3.1Å; A77-W90 HydrophobicContact CB-CD2 3.86Å; A77-W90 HydrophobicContact CB-CE3 4.03Å; A77-W90 HydrophobicContact CB-CG 4.34Å; A77-W90 HydrophobicContact CB-CH2 4.43Å; A77-W90 HydrophobicContact CB-CZ2 4.27Å; A77-W90 HydrophobicContact CB-CZ3 4.32Å
78R96.8Very high92.1Very high18 Ų1852.6 Ų52.67%0.06828%0.284CS..EExtended strand (participates in β ladder)trans-84.2140167.4-173.4-176.381.4170.213.2108.9F7 Y12 M14 M87 D88 Y89F7-R78 HydrophobicContact CD2-CG 4.49Å; F7-R78 HydrophobicContact CE2-CB 4.43Å; F7-R78 VanDerWaalsContact CE2-CD 3.49Å; F7-R78 HydrophobicContact CE2-CG 3.93Å; F7-R78 HydrophobicContact CZ-CB 4.15Å; F7-R78 HydrophobicContact CZ-CG 4.16Å; Y12-R78 HydrophobicContact CD1-CG 4.03Å; Y12-R78 HydrophobicContact CD2-CG 4.44Å; Y12-R78 HydrophobicContact CG-CG 3.78Å; M14-R78 HydrophobicContact CE-CB 4.37Å; M14-R78 HydrophobicContact SD-CB 4.08Å; M14-R78 HydrophobicContact SD-CG 4.08Å; R78-M87 VanDerWaalsContact O-CA 3.26Å; R78-M87 WeakPolarHBondContact O-CA 3.44Å; R78-D88 IonicContact CZ-OD1 3.7Å; R78-D88 IonicContact CZ-OD2 2.72Å; R78-D88 IonicContact NE-OD1 3.85Å; R78-D88 PolarHBondContact NE-OD1 3.49Å; R78-D88 IonicContact NE-OD2 2.82Å; R78-D88 VanDerWaalsContact NH2-CG 3.3Å; R78-D88 IonicContact NH2-OD1 2.73Å; R78-D88 PolarHBondContact NH2-OD1 3.14Å; R78-D88 IonicContact NH2-OD2 2.74Å; R78-D88 PolarHBondContact NH2-OD2 3.3Å; R78-D88 PolarHBondContact O-N 3.26Å; R78-Y89 PolarHBondContact N-O 2.74Å; R78-Y89 VanDerWaalsContact NE-CD2 3.31Å; R78-Y89 VanDerWaalsContact NH2-CD2 3.31Å
79Q92.5Very high92Very high20 Ų2054.7 Ų54.79%0.09328%0.282CS..EExtended strand (participates in β ladder)trans-114.2121.4173.4-170159-23.800110.8W13 S15 E30 D85 A86W13-Q79 HydrophobicContact CB-CB 4.01Å; W13-Q79 PolarHBondContact O-N 3.08Å; S15-Q79 PolarHBondContact OG-OE1 2.62Å; E30-Q79 VanDerWaalsContact OE2-CD 3.24Å; E30-Q79 PolarHBondContact OE2-NE2 3.33Å; E30-Q79 PolarHBondContact OE2-OE1 3.41Å; Q79-D85 HydrophobicContact CG-CB 4.47Å; Q79-A86 WeakPolarHBondContact CA-O 3.41Å
80S87.1Confident92.2Very high3 Ų354.3 Ų54.32%0.02128%0.275CS..EExtended strand (participates in β ladder)trans-102.3103.9-178.7-176.50000110.6Q82 L83 D85 A86S80-Q82 PolarHBondContact O-N 3.08Å; S80-L83 PolarHBondContact O-N 2.94Å; S80-D85 WeakPolarHBondContact O-CA 3.27Å; S80-D85 PolarHBondContact O-N 3.18Å; S80-D85 VanDerWaalsContact O-N 3.15Å; S80-A86 PolarHBondContact N-O 3.41Å
81R82.4Confident92.3Very high145 Ų14555.6 Ų55.655%0.54729%0.288SS..G310 helixtrans-60.2-29.1174.4-65.7-164.8159-177.3-10.3113W13 L83 G84 D85W13-R81 VanDerWaalsContact NE1-CZ 3.25Å; R81-L83 PolarHBondContact O-N 2.62Å; R81-G84 PolarHBondContact O-N 2.74Å; R81-D85 WeakPolarHBondContact CG-OD1 3.18Å
82Q80.1Confident92.3Very high174 Ų17462.9 Ų62.981%0.81332%0.32SS*.G310 helixtrans-69.7-21177.9-65.2177-0.800112.5S80S80-Q82 PolarHBondContact O-N 3.08Å
83L79.4Confident92.2Very high105 Ų10564.2 Ų64.255%0.5533%0.334SS..G310 helixtrans-105.230.9177.5-60.1177.3000111.4S80 R81 A86 D88S80-L83 PolarHBondContact O-N 2.94Å; R81-L83 PolarHBondContact O-N 2.62Å; L83-A86 HydrophobicContact CB-CB 3.99Å; L83-A86 WeakPolarHBondContact O-CB 3.4Å; L83-A86 PolarHBondContact O-N 2.97Å; L83-D88 HydrophobicContact CD1-CB 4.39Å; L83-D88 VanDerWaalsContact CD1-OD2 3.31Å; L83-D88 WeakPolarHBondContact CD1-OD2 3.43Å
84G83.1Confident92.2Very high66 Ų6665 Ų6568%0.6834%0.341SS*.THydrogen-bonded Turntrans6642.4178.500000113.2R81 A86R81-G84 PolarHBondContact O-N 2.74Å; G84-A86 PolarHBondContact O-N 3.21Å
85D83.6Confident92.2Very high86 Ų8668.5 Ų68.546%0.4637%0.367SS..SBendtrans64.324.4-178.6-65-50.8000114.5Q79 S80 R81Q79-D85 HydrophobicContact CG-CB 4.47Å; S80-D85 WeakPolarHBondContact O-CA 3.27Å; S80-D85 PolarHBondContact O-N 3.18Å; S80-D85 VanDerWaalsContact O-N 3.15Å; R81-D85 WeakPolarHBondContact CG-OD1 3.18Å
86A89.1Confident92.1Very high39 Ų3968.6 Ų68.632%0.32237%0.371SS..EExtended strand (participates in β ladder)trans-65.5140176.200000112.3Q79 S80 L83 G84 D88Q79-A86 WeakPolarHBondContact CA-O 3.41Å; S80-A86 PolarHBondContact N-O 3.41Å; L83-A86 HydrophobicContact CB-CB 3.99Å; L83-A86 WeakPolarHBondContact O-CB 3.4Å; L83-A86 PolarHBondContact O-N 2.97Å; G84-A86 PolarHBondContact O-N 3.21Å; A86-D88 PolarHBondContact O-N 2.94Å
87M94Very high92.1Very high55 Ų5573.3 Ų73.327%0.27140%0.4SS..EExtended strand (participates in β ladder)trans-88.991.9166.5-68.1178.6-164.800109.5V17 W27 A77 R78 W90V17-M87 HydrophobicContact CG2-SD 4.02Å; W27-M87 VanDerWaalsContact CD1-CE 3.4Å; W27-M87 HydrophobicContact CG-CE 4.4Å; A77-M87 HydrophobicContact CB-CB 4.19Å; A77-M87 HydrophobicContact CB-CG 4.22Å; A77-M87 HydrophobicContact CB-SD 4.09Å; R78-M87 VanDerWaalsContact O-CA 3.26Å; R78-M87 WeakPolarHBondContact O-CA 3.44Å; M87-W90 HydrophobicContact CB-CZ2 3.62Å; M87-W90 HydrophobicContact CG-CZ2 4.28Å; M87-W90 PolarHBondContact O-NE1 2.94Å; M87-W90 HydrophobicContact SD-CH2 3.89Å; M87-W90 HydrophobicContact SD-CZ2 3.67Å
88D92.4Very high92Very high54 Ų5474.8 Ų74.829%0.28941%0.408SS..EExtended strand (participates in β ladder)trans-98.9-16.4-167.958.5-10.9000114.2R78 L83 A86R78-D88 IonicContact CZ-OD1 3.7Å; R78-D88 IonicContact CZ-OD2 2.72Å; R78-D88 IonicContact NE-OD1 3.85Å; R78-D88 PolarHBondContact NE-OD1 3.49Å; R78-D88 IonicContact NE-OD2 2.82Å; R78-D88 VanDerWaalsContact NH2-CG 3.3Å; R78-D88 IonicContact NH2-OD1 2.73Å; R78-D88 PolarHBondContact NH2-OD1 3.14Å; R78-D88 IonicContact NH2-OD2 2.74Å; R78-D88 PolarHBondContact NH2-OD2 3.3Å; R78-D88 PolarHBondContact O-N 3.26Å; L83-D88 HydrophobicContact CD1-CB 4.39Å; L83-D88 VanDerWaalsContact CD1-OD2 3.31Å; L83-D88 WeakPolarHBondContact CD1-OD2 3.43Å; A86-D88 PolarHBondContact O-N 2.94Å
89Y94.6Very high91.7Very high119 Ų11978.9 Ų78.947%0.46744%0.44SS..EExtended strand (participates in β ladder)trans-126.6130.7173.1-70.8-107.9000110.1A77 R78A77-Y89 CarbonylContact C-O 3.58Å; A77-Y89 WeakPolarHBondContact CA-O 3.1Å; R78-Y89 PolarHBondContact N-O 2.74Å; R78-Y89 VanDerWaalsContact NE-CD2 3.31Å; R78-Y89 VanDerWaalsContact NH2-CD2 3.31Å
90W97.4Very high91.2Very high105 Ų10586.4 Ų86.440%0.39850%0.495SS..EExtended strand (participates in β ladder)trans-125.5139.7-177.3-7075.5000111.1V17 L25 Y75 A77 M87V17-W90 HydrophobicContact CB-CH2 4.07Å; V17-W90 HydrophobicContact CB-CZ3 3.77Å; V17-W90 HydrophobicContact CG1-CH2 3.99Å; V17-W90 HydrophobicContact CG1-CZ3 3.91Å; V17-W90 HydrophobicContact CG2-CH2 3.73Å; V17-W90 HydrophobicContact CG2-CZ3 3.84Å; L25-W90 HydrophobicContact CD1-CH2 3.94Å; L25-W90 HydrophobicContact CD1-CZ3 4.29Å; Y75-W90 HydrophobicContact CG-CE3 4.31Å; Y75-W90 HydrophobicContact CG-CZ3 4.43Å; A77-W90 HydrophobicContact CB-CD2 3.86Å; A77-W90 HydrophobicContact CB-CE3 4.03Å; A77-W90 HydrophobicContact CB-CG 4.34Å; A77-W90 HydrophobicContact CB-CH2 4.43Å; A77-W90 HydrophobicContact CB-CZ2 4.27Å; A77-W90 HydrophobicContact CB-CZ3 4.32Å; M87-W90 HydrophobicContact CB-CZ2 3.62Å; M87-W90 HydrophobicContact CG-CZ2 4.28Å; M87-W90 PolarHBondContact O-NE1 2.94Å; M87-W90 HydrophobicContact SD-CH2 3.89Å; M87-W90 HydrophobicContact SD-CZ2 3.67Å
91G97.5Very high91.4Very high26 Ų2690.6 Ų90.627%0.26852%0.519SS..  trans-70.2160.7163.400000111.1C76 G93C76-G91 PolarHBondContact O-N 2.98Å; G91-G93 PolarHBondContact O-N 3.01Å; G91-G93 VanDerWaalsContact O-N 3.12Å
92Q97.2Very high91.8Very high185 Ų18587.7 Ų87.786%0.86452%0.517SS*.  trans-65.3-15.1179.5-64.7-61.1-42.900113.8
93G97.6Very high92.5Very high31 Ų3182.9 Ų82.932%0.3250%0.501SS..  trans87.8155.4-175.100000112.5Y74 G91Y74-G93 CarbonylContact O-C 3.48Å; Y74-G93 VanDerWaalsContact O-CA 3.22Å; Y74-G93 WeakPolarHBondContact O-CA 3.26Å; G91-G93 PolarHBondContact O-N 3.01Å; G91-G93 VanDerWaalsContact O-N 3.12Å
94T98.3Very high93.2Very high82 Ų8281.6 Ų81.650%0.50350%0.498SS..EExtended strand (participates in β ladder)trans-133.5137.7172.5-170.70000110.1L73 Y74L73-T94 CarbonylContact C-O 3.54Å; L73-T94 WeakPolarHBondContact CA-O 3.26Å; Y74-T94 PolarHBondContact N-O 3.05Å; Y74-T94 PolarHBondContact O-N 2.93Å
95S98Very high93.9Very high79 Ų7982.6 Ų82.655%0.55249%0.486SS*.EExtended strand (participates in β ladder)trans-81.1129.7177.9-169.90000109.8
96V97.9Very high94.6Very high37 Ų3782.4 Ų82.422%0.22449%0.488CS..EExtended strand (participates in β ladder)trans-119.9120.1169.5-179.50000107.2M63 T71 A72 Y74 V98M63-V96 HydrophobicContact CE-CG2 4.3Å; M63-V96 HydrophobicContact SD-CG1 4.27Å; T71-V96 WeakPolarHBondContact CA-O 3.17Å; A72-V96 PolarHBondContact N-O 3.05Å; A72-V96 VanDerWaalsContact N-O 3.09Å; A72-V96 PolarHBondContact O-N 3.16Å; Y74-V96 HydrophobicContact CD2-CB 3.81Å; Y74-V96 HydrophobicContact CD2-CG2 3.68Å; Y74-V96 HydrophobicContact CE2-CB 3.72Å; Y74-V96 HydrophobicContact CE2-CG1 4.47Å; Y74-V96 HydrophobicContact CE2-CG2 4.04Å; Y74-V96 HydrophobicContact CG-CG2 4.44Å; V96-V98 HydrophobicContact CG1-CG2 4.29Å
97T97.6Very high95Very high110 Ų11085.5 Ų85.568%0.67550%0.5SS*.  trans-108.5128.3175.4-53.50000109.2T71T71-T97 HydrophobicContact CG2-CG2 4.27Å
98V95.8Very high95Very high31 Ų3187.8 Ų87.819%0.18852%0.517CS..  trans-118.1116.5176.3-174.80000107.3V66 R67 S68 T71 V96V66-V98 HydrophobicContact CB-CG2 4.21Å; V66-V98 HydrophobicContact CG2-CG1 4.37Å; V66-V98 HydrophobicContact CG2-CG2 4.08Å; R67-V98 WeakPolarHBondContact O-CB 3.41Å; S68-V98 WeakPolarHBondContact CA-O 3.5Å; T71-V98 PolarHBondContact OG1-N 2.69Å; T71-V98 PolarHBondContact OG1-O 3.46Å; V96-V98 HydrophobicContact CG1-CG2 4.29Å
99S91.3Very high95.3Very high105 Ų10590.7 Ų90.773%0.73454%0.537SS*.  trans-102.715317356.10000110.3
100S80.1Confident95.3Very high178 Ų17888.1 Ų88.1100%1.24554%0.543SS*.  trans-70.70171.356.10000112.6

Retrieved 100 of 100 residues in 25.7 ms (Link to these results)

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