A0A077ZBA1_TRITR Loading...

WD40 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZBA1, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 886 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
1M72.7Confident78.6Confident173 Ų17372.3 Ų72.385%0.85238%0.38SS*.  0-64.20-171.5-178.1-75.200111.1E3 S4 A5M1-E3 VanDerWaalsContact C-N 3.32Å; M1-E3 PolarHBondContact O-N 3.41Å; M1-S4 WeakPolarHBondContact O-CA 3.3Å; M1-S4 WeakPolarHBondContact O-CB 3.38Å; M1-S4 PolarHBondContact O-N 3.49Å; M1-A5 PolarHBondContact O-N 3.47Å; M1-A5 VanDerWaalsContact O-N 3.15Å
2F73.8Confident78.9Confident47 Ų4767 Ų6721%0.20635%0.351CS..Hα-helixtrans-49.1-44.3-177.9-83.5-89.5000114.6S4 A5 L6 F14 L17 Y18 L22F2-S4 VanDerWaalsContact C-N 3.3Å; F2-S4 PolarHBondContact O-N 2.79Å; F2-A5 CarbonylContact O-C 3.52Å; F2-A5 WeakPolarHBondContact O-CA 3.48Å; F2-A5 WeakPolarHBondContact O-CB 3.45Å; F2-A5 PolarHBondContact O-N 2.93Å; F2-L6 WeakPolarHBondContact O-CG 3.4Å; F2-L6 PolarHBondContact O-N 3.31Å; F2-F14 HydrophobicContact CD1-CD1 4.27Å; F2-F14 HydrophobicContact CE1-CD1 4.01Å; F2-F14 HydrophobicContact CE1-CE1 4.22Å; F2-L17 HydrophobicContact CE1-CD2 3.97Å; F2-L17 HydrophobicContact CE1-CG 4.35Å; F2-L17 HydrophobicContact CZ-CD2 4.2Å; F2-Y18 HydrophobicContact CB-CD2 3.68Å; F2-Y18 HydrophobicContact CB-CE2 4.13Å; F2-Y18 HydrophobicContact CB-CG 4.4Å; F2-Y18 HydrophobicContact CG-CD2 4.31Å; F2-L22 HydrophobicContact CD1-CD1 4.15Å; F2-L22 HydrophobicContact CD2-CD1 3.8Å; F2-L22 HydrophobicContact CE1-CD1 3.8Å; F2-L22 HydrophobicContact CE2-CD1 3.42Å; F2-L22 VanDerWaalsContact CE2-CD1 3.42Å; F2-L22 HydrophobicContact CG-CD1 4.16Å; F2-L22 HydrophobicContact CZ-CD1 3.42Å; F2-L22 VanDerWaalsContact CZ-CD1 3.42Å
3E73.7Confident79.4Confident124 Ų12464.5 Ų64.558%0.57934%0.339SS*.Hα-helixtrans-58.4-39.1175.3-61.2175.2139.200113.2M1 A5 L6 L7 Y18M1-E3 VanDerWaalsContact C-N 3.32Å; M1-E3 PolarHBondContact O-N 3.41Å; E3-A5 VanDerWaalsContact C-N 3.28Å; E3-A5 PolarHBondContact O-N 3.47Å; E3-L6 PolarHBondContact O-N 2.91Å; E3-L7 VanDerWaalsContact O-CG 3.31Å; E3-L7 WeakPolarHBondContact O-CG 3.2Å; E3-L7 PolarHBondContact O-N 3.43Å; E3-Y18 HydrophobicContact CG-CE1 4.39Å; E3-Y18 HydrophobicContact CG-CE2 4.26Å; E3-Y18 WeakPolarHBondContact CG-OH 3.3Å; E3-Y18 PolarHBondContact OE1-OH 2.97Å
4S80Confident79.8Confident65 Ų6563.6 Ų63.646%0.45533%0.331SS..Hα-helixtrans-71-22.7174.5-174.70000113M1 F2 Q8M1-S4 WeakPolarHBondContact O-CA 3.3Å; M1-S4 WeakPolarHBondContact O-CB 3.38Å; M1-S4 PolarHBondContact O-N 3.49Å; F2-S4 VanDerWaalsContact C-N 3.3Å; F2-S4 PolarHBondContact O-N 2.79Å; S4-Q8 VanDerWaalsContact O-CG 3.31Å; S4-Q8 WeakPolarHBondContact O-CG 3.44Å
5A79.6Confident79.8Confident31 Ų3161.7 Ų61.726%0.25632%0.32SS..Hα-helixtrans-78.3-4217100000110.5M1 F2 E3 L7 Q8 L9M1-A5 PolarHBondContact O-N 3.47Å; M1-A5 VanDerWaalsContact O-N 3.15Å; F2-A5 CarbonylContact O-C 3.52Å; F2-A5 WeakPolarHBondContact O-CA 3.48Å; F2-A5 WeakPolarHBondContact O-CB 3.45Å; F2-A5 PolarHBondContact O-N 2.93Å; E3-A5 VanDerWaalsContact C-N 3.28Å; E3-A5 PolarHBondContact O-N 3.47Å; A5-L7 PolarHBondContact O-N 2.88Å; A5-Q8 CarbonylContact O-C 3.5Å; A5-Q8 WeakPolarHBondContact O-CA 3.41Å; A5-Q8 PolarHBondContact O-N 2.8Å; A5-L9 PolarHBondContact O-N 3.08Å
6L73.1Confident79.9Confident27 Ų2758.1 Ų58.114%0.14130%0.301CS..Hα-helixtrans-66.1-23.1175-66.2174.1000113.3F2 E3 Q8 F14 Y18 P136F2-L6 WeakPolarHBondContact O-CG 3.4Å; F2-L6 PolarHBondContact O-N 3.31Å; E3-L6 PolarHBondContact O-N 2.91Å; L6-Q8 VanDerWaalsContact C-N 3.27Å; L6-F14 HydrophobicContact CD2-CB 4.09Å; L6-Y18 HydrophobicContact CD1-CD1 3.33Å; L6-Y18 HydrophobicContact CD1-CE1 3.97Å; L6-Y18 HydrophobicContact CD1-CG 3.72Å; L6-P136 WeakPolarHBondContact O-CB 3.44Å
7L75.9Confident80.2Confident103 Ų10356.4 Ų56.454%0.53929%0.292SS..THydrogen-bonded Turntrans-78.5-6168.5-72.5170000113.9E3 A5 P136E3-L7 VanDerWaalsContact O-CG 3.31Å; E3-L7 WeakPolarHBondContact O-CG 3.2Å; E3-L7 PolarHBondContact O-N 3.43Å; A5-L7 PolarHBondContact O-N 2.88Å; L7-P136 VanDerWaalsContact C-CB 3.41Å; L7-P136 CarbonylContact O-C 3.57Å; L7-P136 WeakPolarHBondContact O-CB 3.37Å
8Q81.2Confident80.4Confident132 Ų13255.4 Ų55.462%0.61729%0.285SS*.THydrogen-bonded Turntrans-122.7-20.8-178.1-68.3178.28.700113.7S4 A5 L6S4-Q8 VanDerWaalsContact O-CG 3.31Å; S4-Q8 WeakPolarHBondContact O-CG 3.44Å; A5-Q8 CarbonylContact O-C 3.5Å; A5-Q8 WeakPolarHBondContact O-CA 3.41Å; A5-Q8 PolarHBondContact O-N 2.8Å; L6-Q8 VanDerWaalsContact C-N 3.27Å
9L84.3Confident80.4Confident65 Ų6553.5 Ų53.534%0.3428%0.277SS..  trans-144.6112.6-173.8-172.579.5000110.6A5 F14A5-L9 PolarHBondContact O-N 3.08Å; L9-F14 HydrophobicContact CD2-CD2 3.72Å; L9-F14 HydrophobicContact CD2-CE2 3.77Å
10L84Confident80.2Confident4 Ų451.3 Ų51.32%0.02127%0.266CS..  trans-76.4119.3161.9-172.476.9000106.8V90 H116 Q117 I135 P136 F377 V388L10-V90 HydrophobicContact CD1-CG1 3.92Å; L10-H116 VanDerWaalsContact CD2-O 3.29Å; L10-H116 WeakPolarHBondContact CD2-O 3.45Å; L10-H116 PolarHBondContact O-CD2 3.48Å; L10-H116 VanDerWaalsContact O-CD2 3.28Å; L10-H116 PolarHBondContact O-NE2 2.62Å; L10-Q117 PolarHBondContact O-NE2 3.17Å; L10-I135 HydrophobicContact CD1-CG2 4.38Å; L10-I135 HydrophobicContact CD2-CD1 4.43Å; L10-I135 HydrophobicContact CD2-CG2 4.27Å; L10-P136 HydrophobicContact CB-CG 3.99Å; L10-P136 VanDerWaalsContact N-CG 3.32Å; L10-F377 HydrophobicContact CD1-CD1 4.37Å; L10-F377 HydrophobicContact CD1-CE1 3.89Å; L10-F377 HydrophobicContact CD1-CZ 3.97Å; L10-F377 HydrophobicContact CD2-CD1 4.31Å; L10-F377 HydrophobicContact CD2-CD2 3.87Å; L10-F377 HydrophobicContact CD2-CE1 4.39Å; L10-F377 HydrophobicContact CD2-CE2 3.96Å; L10-F377 HydrophobicContact CD2-CG 4.04Å; L10-F377 HydrophobicContact CD2-CZ 4.22Å; L10-F377 HydrophobicContact CG-CD1 4.49Å; L10-F377 HydrophobicContact CG-CD2 4.24Å; L10-F377 HydrophobicContact CG-CE1 4.09Å; L10-F377 HydrophobicContact CG-CE2 3.82Å; L10-F377 HydrophobicContact CG-CZ 3.72Å; L10-V388 HydrophobicContact CD2-CG1 4.44Å
11S86.1Confident80.4Confident24 Ų2448.9 Ų48.917%0.16825%0.253CS..  trans-159.8126.1176.4177.80000110.3N13 F14 H15S11-N13 VanDerWaalsContact C-N 3.34Å; S11-N13 PolarHBondContact O-N 2.97Å; S11-F14 PolarHBondContact O-N 2.87Å; S11-F14 VanDerWaalsContact O-N 3.14Å; S11-H15 PolarHBondContact O-CD2 2.81Å; S11-H15 PolarHBondContact O-N 2.82Å
12H82.7Confident81.1Confident9 Ų942.1 Ų42.14%0.04222%0.221CC..Hα-helixtrans-52-50.3-176.9167.671.9000112.2F14 H15 V16 F376 F377 Y392H12-F14 VanDerWaalsContact C-N 3.29Å; H12-F14 PolarHBondContact O-N 2.99Å; H12-H15 CarbonylContact O-C 3.59Å; H12-H15 WeakPolarHBondContact O-CA 3.39Å; H12-H15 WeakPolarHBondContact O-CB 3.36Å; H12-H15 PolarHBondContact O-N 2.87Å; H12-V16 WeakPolarHBondContact CE1-CG2 3.37Å; H12-V16 WeakPolarHBondContact NE2-CG2 3.44Å; H12-V16 PolarHBondContact O-N 3.43Å; H12-F376 HydrophobicContact CB-CB 4Å; H12-F376 HydrophobicContact CB-CD2 3.64Å; H12-F376 HydrophobicContact CB-CE2 4.46Å; H12-F376 HydrophobicContact CB-CG 4.1Å; H12-F377 HydrophobicContact CB-CE2 4.44Å; H12-F377 HydrophobicContact CB-CZ 4.27Å; H12-Y392 AromaticContact CD2-CE2 3.83Å; H12-Y392 AromaticContact CD2-CZ 3.83Å; H12-Y392 AromaticContact CE1-CD2 3.36Å; H12-Y392 WeakPolarHBondContact CE1-CD2 3.43Å; H12-Y392 AromaticContact CE1-CE1 3.83Å; H12-Y392 AromaticContact CE1-CE2 3.07Å; H12-Y392 WeakPolarHBondContact CE1-CE2 3.23Å; H12-Y392 AromaticContact CE1-CG 3.84Å; H12-Y392 AromaticContact CE1-CZ 3.32Å; H12-Y392 AromaticContact CG-CE2 3.64Å; H12-Y392 AromaticContact ND1-CD2 3.47Å; H12-Y392 WeakPolarHBondContact ND1-CD2 3.36Å; H12-Y392 AromaticContact ND1-CE2 3.16Å; H12-Y392 WeakPolarHBondContact ND1-CE2 3.23Å; H12-Y392 AromaticContact ND1-CZ 3.84Å; H12-Y392 AromaticContact NE2-CE1 3.91Å; H12-Y392 AromaticContact NE2-CE2 3.53Å; H12-Y392 AromaticContact NE2-CZ 3.33Å; H12-Y392 VanDerWaalsContact NE2-CZ 3.33Å; H12-Y392 PolarHBondContact NE2-OH 3.3Å
13N85.3Confident81.6Confident35 Ų3547.8 Ų47.819%0.18724%0.241CC..Hα-helixtrans-59.1-37.9-178.2-60.1-20.6000112.9S11 L17 T52 V54 L55S11-N13 VanDerWaalsContact C-N 3.34Å; S11-N13 PolarHBondContact O-N 2.97Å; N13-L17 VanDerWaalsContact O-CB 3.24Å; N13-L17 WeakPolarHBondContact O-CB 3.33Å; N13-L17 PolarHBondContact O-N 2.83Å; N13-L17 VanDerWaalsContact O-N 3.13Å; N13-T52 PolarHBondContact ND2-OG1 3.09Å; N13-T52 WeakPolarHBondContact OD1-CG2 3.46Å; N13-T52 PolarHBondContact OD1-OG1 3.1Å; N13-V54 WeakPolarHBondContact ND2-CB 3.4Å; N13-L55 HydrophobicContact CB-CD2 4.37Å; N13-L55 HydrophobicContact CB-CG 4.47Å
14F84.9Confident82Confident52 Ų5245 Ų4523%0.22823%0.233CC..Hα-helixtrans-73.4-33.3175.4-84.1-81.2000112.4F2 L6 L9 S11 H12 Y18F2-F14 HydrophobicContact CD1-CD1 4.27Å; F2-F14 HydrophobicContact CE1-CD1 4.01Å; F2-F14 HydrophobicContact CE1-CE1 4.22Å; L6-F14 HydrophobicContact CD2-CB 4.09Å; L9-F14 HydrophobicContact CD2-CD2 3.72Å; L9-F14 HydrophobicContact CD2-CE2 3.77Å; S11-F14 PolarHBondContact O-N 2.87Å; S11-F14 VanDerWaalsContact O-N 3.14Å; H12-F14 VanDerWaalsContact C-N 3.29Å; H12-F14 PolarHBondContact O-N 2.99Å; F14-Y18 VanDerWaalsContact O-CB 3.3Å; F14-Y18 WeakPolarHBondContact O-CB 3.42Å; F14-Y18 PolarHBondContact O-N 3.36Å; F14-Y18 VanDerWaalsContact O-N 3.12Å
15H80.6Confident82.4Confident35 Ų3542 Ų4216%0.16221%0.212CC..Hα-helixtrans-63.7-56.2171.8-84.7-79000110.9S11 H12 L17 Y18 S19 V90S11-H15 PolarHBondContact O-CD2 2.81Å; S11-H15 PolarHBondContact O-N 2.82Å; H12-H15 CarbonylContact O-C 3.59Å; H12-H15 WeakPolarHBondContact O-CA 3.39Å; H12-H15 WeakPolarHBondContact O-CB 3.36Å; H12-H15 PolarHBondContact O-N 2.87Å; H15-L17 PolarHBondContact O-N 3.15Å; H15-Y18 CarbonylContact O-C 3.6Å; H15-Y18 PolarHBondContact O-N 2.83Å; H15-S19 PolarHBondContact O-N 3.24Å; H15-S19 PolarHBondContact O-OG 3.17Å; H15-V90 WeakPolarHBondContact CE1-CG1 3.36Å
16V81Confident82.8Confident4 Ų442.7 Ų42.72%0.02422%0.218CC..Hα-helixtrans-54.1-51.6179-179.90000111.5H12 Y18 S20 L44 L55 M86H12-V16 WeakPolarHBondContact CE1-CG2 3.37Å; H12-V16 WeakPolarHBondContact NE2-CG2 3.44Å; H12-V16 PolarHBondContact O-N 3.43Å; V16-Y18 PolarHBondContact O-N 3.26Å; V16-S20 VanDerWaalsContact O-CB 3.29Å; V16-S20 WeakPolarHBondContact O-CB 3.44Å; V16-S20 PolarHBondContact O-N 3.43Å; V16-S20 PolarHBondContact O-OG 2.96Å; V16-L44 HydrophobicContact CG1-CD2 3.99Å; V16-L55 HydrophobicContact CB-CD1 4.16Å; V16-L55 HydrophobicContact CB-CD2 4.5Å; V16-L55 HydrophobicContact CG1-CD1 4.17Å; V16-L55 HydrophobicContact CG2-CD1 4.16Å; V16-M86 HydrophobicContact CG1-CE 4.26Å; V16-M86 HydrophobicContact CG2-CE 4.04Å; V16-M86 HydrophobicContact CG2-SD 4.34Å
17L85.2Confident83.4Confident28 Ų2844 Ų4415%0.14724%0.238CC..Iπ-helixtrans-57.9-35.4179.7179.458000112.3F2 N13 H15 I21 L22 L58F2-L17 HydrophobicContact CE1-CD2 3.97Å; F2-L17 HydrophobicContact CE1-CG 4.35Å; F2-L17 HydrophobicContact CZ-CD2 4.2Å; N13-L17 VanDerWaalsContact O-CB 3.24Å; N13-L17 WeakPolarHBondContact O-CB 3.33Å; N13-L17 PolarHBondContact O-N 2.83Å; N13-L17 VanDerWaalsContact O-N 3.13Å; H15-L17 PolarHBondContact O-N 3.15Å; L17-I21 HydrophobicContact CD1-CD1 4.04Å; L17-L22 HydrophobicContact CD1-CD1 4.16Å; L17-L22 HydrophobicContact CD1-CG 4.14Å; L17-L22 HydrophobicContact CG-CD1 3.89Å; L17-L22 HydrophobicContact CG-CG 4.33Å; L17-L22 WeakPolarHBondContact O-CB 3.18Å; L17-L22 VanDerWaalsContact O-CG 3.29Å; L17-L22 WeakPolarHBondContact O-CG 3.18Å; L17-L22 PolarHBondContact O-N 3.45Å; L17-L58 HydrophobicContact CD1-CD2 3.98Å; L17-L58 HydrophobicContact CD2-CD2 4.49Å
18Y84Confident84Confident40 Ų4039.7 Ų39.716%0.15722%0.216CC..Iπ-helixtrans-82.1-55.2177.5-178-111.2000113.5F2 E3 L6 F14 H15 V16 R23F2-Y18 HydrophobicContact CB-CD2 3.68Å; F2-Y18 HydrophobicContact CB-CE2 4.13Å; F2-Y18 HydrophobicContact CB-CG 4.4Å; F2-Y18 HydrophobicContact CG-CD2 4.31Å; E3-Y18 HydrophobicContact CG-CE1 4.39Å; E3-Y18 HydrophobicContact CG-CE2 4.26Å; E3-Y18 WeakPolarHBondContact CG-OH 3.3Å; E3-Y18 PolarHBondContact OE1-OH 2.97Å; L6-Y18 HydrophobicContact CD1-CD1 3.33Å; L6-Y18 HydrophobicContact CD1-CE1 3.97Å; L6-Y18 HydrophobicContact CD1-CG 3.72Å; F14-Y18 VanDerWaalsContact O-CB 3.3Å; F14-Y18 WeakPolarHBondContact O-CB 3.42Å; F14-Y18 PolarHBondContact O-N 3.36Å; F14-Y18 VanDerWaalsContact O-N 3.12Å; H15-Y18 CarbonylContact O-C 3.6Å; H15-Y18 PolarHBondContact O-N 2.83Å; V16-Y18 PolarHBondContact O-N 3.26Å; Y18-R23 HydrophobicContact CE2-CB 4.2Å; Y18-R23 WeakPolarHBondContact O-CB 3.13Å; Y18-R23 PolarHBondContact O-N 2.96Å
19S78.9Confident84.3Confident19 Ų1934.5 Ų34.513%0.13319%0.192CC..Iπ-helixtrans-74.3-33.9-171.658.40000113.6H15 P24H15-S19 PolarHBondContact O-N 3.24Å; H15-S19 PolarHBondContact O-OG 3.17Å; S19-P24 VanDerWaalsContact O-CD 3.28Å; S19-P24 WeakPolarHBondContact O-CD 3.18Å; S19-P24 WeakPolarHBondContact O-CG 3.48Å
20S77.5Confident84.5Confident9 Ų936 Ų366%0.06321%0.207CC..Iπ-helixtrans-102.8-17-171.1-43.70000113V16 K85 M86V16-S20 VanDerWaalsContact O-CB 3.29Å; V16-S20 WeakPolarHBondContact O-CB 3.44Å; V16-S20 PolarHBondContact O-N 3.43Å; V16-S20 PolarHBondContact O-OG 2.96Å; S20-K85 PolarHBondContact OG-O 3.27Å; S20-M86 WeakPolarHBondContact OG-CE 3.42Å
21I85Confident84.4Confident0 Ų041.1 Ų41.10%023%0.226CC..Iπ-helixtrans-124.7-71.3-179.2-33.1-175.1000111.6L17 R23 P24 S25 E39 V40 A43 L44L17-I21 HydrophobicContact CD1-CD1 4.04Å; I21-R23 VanDerWaalsContact C-N 3.33Å; I21-R23 PolarHBondContact O-N 3.13Å; I21-P24 WeakPolarHBondContact O-CD 3.45Å; I21-S25 VanDerWaalsContact O-CB 3.3Å; I21-S25 WeakPolarHBondContact O-CB 3.36Å; I21-S25 PolarHBondContact O-N 3.25Å; I21-S25 PolarHBondContact O-OG 3.39Å; I21-E39 HydrophobicContact CG2-CB 4.2Å; I21-V40 HydrophobicContact CD1-CG2 4.27Å; I21-V40 HydrophobicContact CG2-CG2 4.11Å; I21-A43 HydrophobicContact CB-CB 4.46Å; I21-A43 HydrophobicContact CD1-CB 4.11Å; I21-A43 HydrophobicContact CG1-CB 3.73Å; I21-A43 HydrophobicContact CG2-CB 4.34Å; I21-L44 HydrophobicContact CD1-CD1 4.12Å; I21-L44 HydrophobicContact CD1-CD2 4Å; I21-L44 HydrophobicContact CD1-CG 3.8Å
22L87.1Confident84.3Confident32 Ų3242.1 Ų42.117%0.16823%0.229CC..Iπ-helixtrans-67.6-28.2-167.6-67.3173.9000114.4F2 L17 A26 L29 L36F2-L22 HydrophobicContact CD1-CD1 4.15Å; F2-L22 HydrophobicContact CD2-CD1 3.8Å; F2-L22 HydrophobicContact CE1-CD1 3.8Å; F2-L22 HydrophobicContact CE2-CD1 3.42Å; F2-L22 VanDerWaalsContact CE2-CD1 3.42Å; F2-L22 HydrophobicContact CG-CD1 4.16Å; F2-L22 HydrophobicContact CZ-CD1 3.42Å; F2-L22 VanDerWaalsContact CZ-CD1 3.42Å; L17-L22 HydrophobicContact CD1-CD1 4.16Å; L17-L22 HydrophobicContact CD1-CG 4.14Å; L17-L22 HydrophobicContact CG-CD1 3.89Å; L17-L22 HydrophobicContact CG-CG 4.33Å; L17-L22 WeakPolarHBondContact O-CB 3.18Å; L17-L22 VanDerWaalsContact O-CG 3.29Å; L17-L22 WeakPolarHBondContact O-CG 3.18Å; L17-L22 PolarHBondContact O-N 3.45Å; L22-A26 WeakPolarHBondContact O-CB 3.41Å; L22-A26 PolarHBondContact O-N 3.36Å; L22-L29 HydrophobicContact CD2-CD1 4.2Å; L22-L36 HydrophobicContact CD2-CD1 3.7Å
23R84.2Confident84.4Confident166 Ų16643.4 Ų43.463%0.62624%0.239SC*.THydrogen-bonded Turntrans-83.3-47.3179.4-175.3-178.5-178.8-161.3-0.2113.1Y18 I21 A26Y18-R23 HydrophobicContact CE2-CB 4.2Å; Y18-R23 WeakPolarHBondContact O-CB 3.13Å; Y18-R23 PolarHBondContact O-N 2.96Å; I21-R23 VanDerWaalsContact C-N 3.33Å; I21-R23 PolarHBondContact O-N 3.13Å; R23-A26 WeakPolarHBondContact O-CB 3.24Å
24P82.2Confident84.4Confident65 Ų6543.1 Ų43.142%0.42224%0.238SC..THydrogen-bonded Turntrans-58.7-51.4171.4-25.235.1000111.8S19 I21 A26S19-P24 VanDerWaalsContact O-CD 3.28Å; S19-P24 WeakPolarHBondContact O-CD 3.18Å; S19-P24 WeakPolarHBondContact O-CG 3.48Å; I21-P24 WeakPolarHBondContact O-CD 3.45Å; P24-A26 PolarHBondContact O-N 3.1Å; P24-A26 VanDerWaalsContact O-N 3.11Å
25S87.8Confident84.6Confident3 Ų340.7 Ų40.72%0.02123%0.227CC..THydrogen-bonded Turntrans-78.14.3-174.3-39.70000113.9I21 G27 I28 L29 E39I21-S25 VanDerWaalsContact O-CB 3.3Å; I21-S25 WeakPolarHBondContact O-CB 3.36Å; I21-S25 PolarHBondContact O-N 3.25Å; I21-S25 PolarHBondContact O-OG 3.39Å; S25-G27 VanDerWaalsContact C-N 3.27Å; S25-G27 PolarHBondContact O-N 2.98Å; S25-I28 WeakPolarHBondContact O-CB 3.39Å; S25-I28 PolarHBondContact O-N 3.44Å; S25-L29 VanDerWaalsContact O-CG 3.31Å; S25-L29 WeakPolarHBondContact O-CG 3.48Å; S25-L29 PolarHBondContact O-N 3.06Å; S25-E39 VanDerWaalsContact CB-OE2 3.22Å; S25-E39 WeakPolarHBondContact CB-OE2 3.49Å; S25-E39 PolarHBondContact OG-OE2 2.88Å
26A87.2Confident85Confident44 Ų4439.9 Ų39.936%0.36422%0.224SC..Hα-helixtrans-55.5-39.9-177.700000113L22 R23 P24 C30L22-A26 WeakPolarHBondContact O-CB 3.41Å; L22-A26 PolarHBondContact O-N 3.36Å; R23-A26 WeakPolarHBondContact O-CB 3.24Å; P24-A26 PolarHBondContact O-N 3.1Å; P24-A26 VanDerWaalsContact O-N 3.11Å; A26-C30 PolarHBondContact O-N 3.26Å; A26-C30 VanDerWaalsContact O-N 3.14Å; A26-C30 PolarHBondContact O-SG 3.45Å
27G85.8Confident85.5Confident56 Ų5639.8 Ų39.858%0.57722%0.223SC*.Hα-helixtrans-68.2-37.1176.100000113.1S25 C30 R31S25-G27 VanDerWaalsContact C-N 3.27Å; S25-G27 PolarHBondContact O-N 2.98Å; G27-C30 PolarHBondContact O-N 3.11Å; G27-R31 PolarHBondContact O-N 2.83Å
28I88.3Confident85.8Confident12 Ų1238.7 Ų38.76%0.06222%0.218CC..Hα-helixtrans-68.8-47.1178.8-61.1162.9000110S25 C30 R31 D32 L35 E39 W682 N698 H700S25-I28 WeakPolarHBondContact O-CB 3.39Å; S25-I28 PolarHBondContact O-N 3.44Å; I28-C30 PolarHBondContact O-N 2.85Å; I28-R31 WeakPolarHBondContact O-CA 3.43Å; I28-R31 WeakPolarHBondContact O-CB 3.33Å; I28-R31 PolarHBondContact O-N 3.11Å; I28-D32 PolarHBondContact O-N 3.17Å; I28-L35 HydrophobicContact CG2-CB 4.3Å; I28-L35 HydrophobicContact CG2-CD1 3.59Å; I28-E39 WeakPolarHBondContact CD1-OE1 3.5Å; I28-W682 HydrophobicContact CB-CH2 4.18Å; I28-W682 HydrophobicContact CG1-CH2 4.05Å; I28-W682 HydrophobicContact CG1-CZ2 4.17Å; I28-W682 HydrophobicContact CG2-CH2 3.93Å; I28-W682 HydrophobicContact CG2-CZ3 4.31Å; I28-N698 HydrophobicContact CD1-CB 3.76Å; I28-N698 HydrophobicContact CG1-CB 4.02Å; I28-H700 VanDerWaalsContact CD1-CE1 3.42Å; I28-H700 WeakPolarHBondContact CD1-CE1 3.5Å; I28-H700 WeakPolarHBondContact CD1-NE2 3.36Å
29L88.9Confident86.1Confident22 Ų2236.9 Ų36.912%0.11521%0.212CC..Hα-helixtrans-67.5-21.2178.6-63.2174.4000113.6L22 S25 R31 L36L22-L29 HydrophobicContact CD2-CD1 4.2Å; S25-L29 VanDerWaalsContact O-CG 3.31Å; S25-L29 WeakPolarHBondContact O-CG 3.48Å; S25-L29 PolarHBondContact O-N 3.06Å; L29-R31 VanDerWaalsContact C-N 3.35Å; L29-L36 HydrophobicContact CD1-CD1 3.92Å; L29-L36 HydrophobicContact CD2-CB 3.76Å; L29-L36 HydrophobicContact CD2-CD1 4.26Å
30C87Confident86.6Confident97 Ų9736.1 Ų36.166%0.65521%0.206SC*.Hα-helixtrans-77.2-19.7168.7-70.70000113.1A26 G27 I28A26-C30 PolarHBondContact O-N 3.26Å; A26-C30 VanDerWaalsContact O-N 3.14Å; A26-C30 PolarHBondContact O-SG 3.45Å; G27-C30 PolarHBondContact O-N 3.11Å; I28-C30 PolarHBondContact O-N 2.85Å
31R83.7Confident87.3Confident111 Ų11136 Ų3642%0.41921%0.205SC..Hα-helixtrans-86.4-53173.3-166.7-172.8-165.81684.8111G27 I28 L29 W682 Y684G27-R31 PolarHBondContact O-N 2.83Å; I28-R31 WeakPolarHBondContact O-CA 3.43Å; I28-R31 WeakPolarHBondContact O-CB 3.33Å; I28-R31 PolarHBondContact O-N 3.11Å; L29-R31 VanDerWaalsContact C-N 3.35Å; R31-W682 HydrophobicContact CB-CH2 4.05Å; R31-W682 HydrophobicContact CG-CH2 4.31Å; R31-W682 VanDerWaalsContact NH1-CE2 3.25Å; R31-W682 VanDerWaalsContact NH1-CE3 3.27Å; R31-Y684 PolarHBondContact NH1-OH 3.39Å; R31-Y684 VanDerWaalsContact NH2-CE1 3.32Å; R31-Y684 PolarHBondContact NH2-OH 2.96Å
32D83.2Confident87.4Confident45 Ų4536.1 Ų36.124%0.24121%0.205CC..  trans-139.6120.1169.5-174.27.7000111.8I28 N34 L35I28-D32 PolarHBondContact O-N 3.17Å; D32-N34 VanDerWaalsContact C-N 3.29Å; D32-N34 PolarHBondContact O-N 3.34Å; D32-N34 WeakPolarHBondContact OD1-CB 3.46Å; D32-N34 PolarHBondContact OD1-N 3.2Å; D32-N34 PolarHBondContact OD1-ND2 2.62Å; D32-N34 PolarHBondContact OD2-ND2 3.07Å; D32-L35 HydrophobicContact CB-CD1 4.15Å; D32-L35 HydrophobicContact CB-CG 4.09Å; D32-L35 PolarHBondContact O-N 2.87Å
33S84.7Confident87.2Confident37 Ų3734.9 Ų34.926%0.25920%0.2SC..G310 helixtrans-74.7-13.8177.959.90000114.2L35S33-L35 PolarHBondContact O-N 3.1Å
34N84.8Confident87.2Confident28 Ų2827 Ų2715%0.1517%0.17CC..G310 helixtrans-68.8-23.8174.4-58.3-56.3000112.4D32 L36 W65 L74 K824D32-N34 VanDerWaalsContact C-N 3.29Å; D32-N34 PolarHBondContact O-N 3.34Å; D32-N34 WeakPolarHBondContact OD1-CB 3.46Å; D32-N34 PolarHBondContact OD1-N 3.2Å; D32-N34 PolarHBondContact OD1-ND2 2.62Å; D32-N34 PolarHBondContact OD2-ND2 3.07Å; N34-L36 PolarHBondContact O-N 3.16Å; N34-L36 VanDerWaalsContact O-N 3.15Å; N34-W65 HydrophobicContact CB-CH2 4.26Å; N34-L74 HydrophobicContact CB-CD2 4.3Å; N34-K824 PolarHBondContact OD1-NZ 3.49Å
35L88.7Confident87.2Confident2 Ų227 Ų271%0.0116%0.164CC..G310 helixtrans-69.4-9-177.9-57.5-179.9000113.7I28 D32 S33 A37 A38 E39 W682 C696I28-L35 HydrophobicContact CG2-CB 4.3Å; I28-L35 HydrophobicContact CG2-CD1 3.59Å; D32-L35 HydrophobicContact CB-CD1 4.15Å; D32-L35 HydrophobicContact CB-CG 4.09Å; D32-L35 PolarHBondContact O-N 2.87Å; S33-L35 PolarHBondContact O-N 3.1Å; L35-A37 PolarHBondContact O-N 2.8Å; L35-A37 VanDerWaalsContact O-N 3.13Å; L35-A38 WeakPolarHBondContact O-CA 3.35Å; L35-A38 WeakPolarHBondContact O-CB 3.48Å; L35-A38 PolarHBondContact O-N 3.06Å; L35-E39 WeakPolarHBondContact O-CG 3.4Å; L35-E39 PolarHBondContact O-N 3.45Å; L35-W682 HydrophobicContact CD1-CZ3 4.45Å; L35-C696 WeakPolarHBondContact CD2-O 3.45Å
36L90.8Very high86.6Confident17 Ų1730.7 Ų30.79%0.08918%0.178CC..Hα-helixtrans-54.4-35.2179.3-177.261.5000113.6L22 L29 N34 V40 F820 L823L22-L36 HydrophobicContact CD2-CD1 3.7Å; L29-L36 HydrophobicContact CD1-CD1 3.92Å; L29-L36 HydrophobicContact CD2-CB 3.76Å; L29-L36 HydrophobicContact CD2-CD1 4.26Å; N34-L36 PolarHBondContact O-N 3.16Å; N34-L36 VanDerWaalsContact O-N 3.15Å; L36-V40 HydrophobicContact CD1-CG2 4.31Å; L36-V40 WeakPolarHBondContact O-CB 3.48Å; L36-V40 WeakPolarHBondContact O-CG2 3.36Å; L36-V40 PolarHBondContact O-N 3.17Å; L36-F820 HydrophobicContact CD2-CD1 4.15Å; L36-F820 HydrophobicContact CD2-CE1 4.15Å; L36-F820 HydrophobicContact CG-CE1 4.15Å; L36-L823 HydrophobicContact CD2-CD1 4.11Å
37A90.8Very high85.9Confident2 Ų229.7 Ų29.72%0.01717%0.167CC..Hα-helixtrans-69.1-43175.200000111.7L35 V40 I41 A62 W65 V66L35-A37 PolarHBondContact O-N 2.8Å; L35-A37 VanDerWaalsContact O-N 3.13Å; A37-V40 PolarHBondContact O-N 2.89Å; A37-I41 WeakPolarHBondContact O-CD1 3.34Å; A37-I41 VanDerWaalsContact O-CG1 3.25Å; A37-I41 WeakPolarHBondContact O-CG1 3.3Å; A37-I41 PolarHBondContact O-N 3.05Å; A37-A62 HydrophobicContact CB-CB 4.23Å; A37-W65 HydrophobicContact CB-CD2 4.26Å; A37-W65 HydrophobicContact CB-CE3 3.38Å; A37-W65 HydrophobicContact CB-CZ3 3.8Å; A37-V66 HydrophobicContact CB-CG2 4.06Å
38A90.6Very high85.4Confident5 Ų529.8 Ų29.84%0.04116%0.157CC..Hα-helixtrans-65.1-41177.800000112L35 I41 L42 P77 F697L35-A38 WeakPolarHBondContact O-CA 3.35Å; L35-A38 WeakPolarHBondContact O-CB 3.48Å; L35-A38 PolarHBondContact O-N 3.06Å; A38-I41 PolarHBondContact O-N 2.84Å; A38-L42 VanDerWaalsContact O-CB 3.32Å; A38-L42 WeakPolarHBondContact O-CB 3.45Å; A38-L42 PolarHBondContact O-N 2.78Å; A38-P77 WeakPolarHBondContact O-CG 3.33Å; A38-F697 HydrophobicContact CB-CD2 4.15Å; A38-F697 HydrophobicContact CB-CE2 3.95Å
39E90.5Very high84.6Confident3 Ų334.9 Ų34.91%0.01419%0.194CC..Hα-helixtrans-64-39.7174-65.4-65.8147.200112.5I21 S25 I28 L35 L42 A43 H700I21-E39 HydrophobicContact CG2-CB 4.2Å; S25-E39 VanDerWaalsContact CB-OE2 3.22Å; S25-E39 WeakPolarHBondContact CB-OE2 3.49Å; S25-E39 PolarHBondContact OG-OE2 2.88Å; I28-E39 WeakPolarHBondContact CD1-OE1 3.5Å; L35-E39 WeakPolarHBondContact O-CG 3.4Å; L35-E39 PolarHBondContact O-N 3.45Å; E39-L42 PolarHBondContact O-N 2.9Å; E39-A43 WeakPolarHBondContact O-CB 3.45Å; E39-A43 PolarHBondContact O-N 2.88Å; E39-H700 IonicContact OE1-NE2 3.5Å; E39-H700 PolarHBondContact OE1-NE2 3.39Å; E39-H700 IonicContact OE2-CE1 2.65Å; E39-H700 PolarHBondContact OE2-CE1 2.82Å; E39-H700 IonicContact OE2-NE2 2.66Å; E39-H700 PolarHBondContact OE2-NE2 2.85Å
40V90.7Very high83.8Confident3 Ų336.7 Ų36.72%0.01821%0.208CC..Hα-helixtrans-66.6-40.3175.1165.40000111.4I21 L36 A37 L44 L58 A62I21-V40 HydrophobicContact CD1-CG2 4.27Å; I21-V40 HydrophobicContact CG2-CG2 4.11Å; L36-V40 HydrophobicContact CD1-CG2 4.31Å; L36-V40 WeakPolarHBondContact O-CB 3.48Å; L36-V40 WeakPolarHBondContact O-CG2 3.36Å; L36-V40 PolarHBondContact O-N 3.17Å; A37-V40 PolarHBondContact O-N 2.89Å; V40-L44 HydrophobicContact CG1-CD1 4.01Å; V40-L44 WeakPolarHBondContact O-CB 3.4Å; V40-L44 PolarHBondContact O-N 2.89Å; V40-L58 HydrophobicContact CG1-CD2 4.48Å; V40-L58 HydrophobicContact CG1-CG 4.03Å; V40-A62 HydrophobicContact CB-CB 4.08Å; V40-A62 HydrophobicContact CG1-CB 3.67Å
41I90.5Very high83.2Confident6 Ų633 Ų333%0.03118%0.182CC..Hα-helixtrans-63.1-51.6173.8-65.6161.1000109.6A37 A38 A43 L44 H45 L59 A62 M63 V66 V76 P77A37-I41 WeakPolarHBondContact O-CD1 3.34Å; A37-I41 VanDerWaalsContact O-CG1 3.25Å; A37-I41 WeakPolarHBondContact O-CG1 3.3Å; A37-I41 PolarHBondContact O-N 3.05Å; A38-I41 PolarHBondContact O-N 2.84Å; I41-A43 VanDerWaalsContact C-N 3.33Å; I41-A43 PolarHBondContact O-N 3.46Å; I41-L44 PolarHBondContact O-N 2.88Å; I41-H45 WeakPolarHBondContact O-CB 3.45Å; I41-H45 PolarHBondContact O-N 3.44Å; I41-L59 HydrophobicContact CB-CD1 4.21Å; I41-L59 HydrophobicContact CG1-CD1 3.99Å; I41-L59 HydrophobicContact CG2-CD1 4.39Å; I41-A62 HydrophobicContact CD1-CB 4.41Å; I41-A62 HydrophobicContact CG1-CB 3.98Å; I41-M63 HydrophobicContact CD1-CG 3.9Å; I41-M63 HydrophobicContact CG1-CG 3.85Å; I41-V66 HydrophobicContact CD1-CG2 4.09Å; I41-V76 HydrophobicContact CD1-CG1 4.21Å; I41-P77 HydrophobicContact CB-CG 4.24Å; I41-P77 HydrophobicContact CG2-CG 4.04Å
42L87.5Confident83.2Confident2 Ų228.8 Ų28.81%0.0117%0.168CC..Hα-helixtrans-54.4-46.9-179.7-17066.3000112.1A38 E39 P77 S80 W81 V82 F697A38-L42 VanDerWaalsContact O-CB 3.32Å; A38-L42 WeakPolarHBondContact O-CB 3.45Å; A38-L42 PolarHBondContact O-N 2.78Å; E39-L42 PolarHBondContact O-N 2.9Å; L42-P77 HydrophobicContact CB-CG 4.09Å; L42-P77 HydrophobicContact CD1-CB 4.01Å; L42-P77 HydrophobicContact CD1-CG 4.35Å; L42-S80 VanDerWaalsContact O-CB 3.3Å; L42-S80 WeakPolarHBondContact O-CB 3.3Å; L42-S80 PolarHBondContact O-OG 2.86Å; L42-W81 HydrophobicContact CD1-CD2 3.87Å; L42-W81 HydrophobicContact CD1-CE3 4.06Å; L42-W81 HydrophobicContact CD1-CH2 3.86Å; L42-W81 HydrophobicContact CD1-CZ2 3.65Å; L42-W81 HydrophobicContact CD1-CZ3 4.05Å; L42-V82 HydrophobicContact CD1-CG2 4.15Å; L42-V82 HydrophobicContact CD2-CB 4.21Å; L42-V82 HydrophobicContact CD2-CG2 3.65Å; L42-V82 HydrophobicContact CG-CB 4.05Å; L42-V82 HydrophobicContact CG-CG2 3.88Å; L42-F697 HydrophobicContact CD1-CZ 4.41Å; L42-F697 HydrophobicContact CD2-CZ 3.97Å
43A83.6Confident83.4Confident6 Ų633.5 Ų33.55%0.0519%0.194CC..Hα-helixtrans-81.5-31.8-175.200000114.8I21 E39 I41I21-A43 HydrophobicContact CB-CB 4.46Å; I21-A43 HydrophobicContact CD1-CB 4.11Å; I21-A43 HydrophobicContact CG1-CB 3.73Å; I21-A43 HydrophobicContact CG2-CB 4.34Å; E39-A43 WeakPolarHBondContact O-CB 3.45Å; E39-A43 PolarHBondContact O-N 2.88Å; I41-A43 VanDerWaalsContact C-N 3.33Å; I41-A43 PolarHBondContact O-N 3.46Å
44L84.5Confident83.5Confident0 Ų036 Ų360%021%0.208CC..Hα-helixtrans-98.5-20.7-174.7-64.3-176.5000114.8V16 I21 V40 I41 Y46 T47 T48 N51 L55 L58 L59V16-L44 HydrophobicContact CG1-CD2 3.99Å; I21-L44 HydrophobicContact CD1-CD1 4.12Å; I21-L44 HydrophobicContact CD1-CD2 4Å; I21-L44 HydrophobicContact CD1-CG 3.8Å; V40-L44 HydrophobicContact CG1-CD1 4.01Å; V40-L44 WeakPolarHBondContact O-CB 3.4Å; V40-L44 PolarHBondContact O-N 2.89Å; I41-L44 PolarHBondContact O-N 2.88Å; L44-Y46 VanDerWaalsContact C-N 3.27Å; L44-Y46 PolarHBondContact O-N 2.84Å; L44-T47 PolarHBondContact O-N 2.82Å; L44-T47 PolarHBondContact O-OG1 3.38Å; L44-T48 PolarHBondContact O-N 3.44Å; L44-N51 PolarHBondContact O-ND2 3.35Å; L44-L55 HydrophobicContact CD1-CB 4.32Å; L44-L55 HydrophobicContact CD1-CD2 4.35Å; L44-L55 HydrophobicContact CD2-CD2 4.37Å; L44-L58 HydrophobicContact CD1-CD2 4.28Å; L44-L58 HydrophobicContact CD1-CG 4.49Å; L44-L59 HydrophobicContact CB-CB 4.3Å; L44-L59 HydrophobicContact CB-CD1 4.39Å; L44-L59 HydrophobicContact CB-CD2 4.38Å; L44-L59 HydrophobicContact CD1-CB 4.48Å
45H82.4Confident83.7Confident65 Ų6534.9 Ų34.930%0.30120%0.201SC..Hα-helixtrans-65.6-33.8-178.6-153.8100.1000111.7I41 T47 T48 L59I41-H45 WeakPolarHBondContact O-CB 3.45Å; I41-H45 PolarHBondContact O-N 3.44Å; H45-T47 VanDerWaalsContact C-N 3.3Å; H45-T47 PolarHBondContact O-N 2.84Å; H45-T48 WeakPolarHBondContact O-CG2 3.37Å; H45-T48 PolarHBondContact O-N 3.5Å; H45-T48 PolarHBondContact O-OG1 3.29Å; H45-L59 HydrophobicContact CB-CD1 4.45Å; H45-L59 HydrophobicContact CB-CD2 4.42Å
46Y73.6Confident83.7Confident82 Ų8236.9 Ų36.932%0.32221%0.212SC..THydrogen-bonded Turntrans-58.8-36.2174.8-166.9-87.3000113.1L44 K83 D395L44-Y46 VanDerWaalsContact C-N 3.27Å; L44-Y46 PolarHBondContact O-N 2.84Å; Y46-K83 HydrophobicContact CD2-CG 4.41Å; Y46-K83 HydrophobicContact CE1-CB 4.39Å; Y46-K83 HydrophobicContact CE1-CD 4.33Å; Y46-K83 HydrophobicContact CE1-CG 4.09Å; Y46-K83 HydrophobicContact CE2-CD 4.31Å; Y46-K83 HydrophobicContact CE2-CG 3.83Å; Y46-K83 WeakPolarHBondContact OH-CD 3.49Å; Y46-K83 VanDerWaalsContact OH-CE 3.24Å; Y46-K83 WeakPolarHBondContact OH-CE 3.46Å; Y46-D395 PolarHBondContact OH-OD2 2.93Å
47T73.2Confident83.8Confident22 Ų2238.2 Ų38.214%0.13522%0.223CC..THydrogen-bonded Turntrans-105.217.2-174.4520000113.8L44 H45 S49 S50 N51 P84L44-T47 PolarHBondContact O-N 2.82Å; L44-T47 PolarHBondContact O-OG1 3.38Å; H45-T47 VanDerWaalsContact C-N 3.3Å; H45-T47 PolarHBondContact O-N 2.84Å; T47-S49 PolarHBondContact O-N 3.3Å; T47-S50 CarbonylContact O-C 3.58Å; T47-S50 PolarHBondContact O-N 3.31Å; T47-S50 PolarHBondContact O-OG 3.47Å; T47-N51 WeakPolarHBondContact CB-OD1 3.49Å; T47-N51 WeakPolarHBondContact O-CB 3.43Å; T47-N51 PolarHBondContact O-N 2.83Å; T47-N51 PolarHBondContact O-ND2 3.02Å; T47-N51 PolarHBondContact O-OD1 3.13Å; T47-N51 PolarHBondContact OG1-ND2 2.94Å; T47-N51 PolarHBondContact OG1-OD1 2.71Å; T47-P84 HydrophobicContact CG2-CG 3.45Å; T47-P84 VanDerWaalsContact CG2-CG 3.45Å
48T76.3Confident83.9Confident58 Ų5839.2 Ų39.236%0.35623%0.227SC..THydrogen-bonded Turntrans-48.2-37.1-178.638.70000114.7L44 H45 N56 L59L44-T48 PolarHBondContact O-N 3.44Å; H45-T48 WeakPolarHBondContact O-CG2 3.37Å; H45-T48 PolarHBondContact O-N 3.5Å; H45-T48 PolarHBondContact O-OG1 3.29Å; T48-N56 PolarHBondContact O-ND2 2.84Å; T48-L59 HydrophobicContact CG2-CD2 3.44Å; T48-L59 VanDerWaalsContact CG2-CD2 3.44Å
49S70.7Confident83.9Confident119 Ų11939.2 Ų39.283%0.83223%0.227SC*.THydrogen-bonded Turntrans-75.6-20.7178.956.50000115.3T47T47-S49 PolarHBondContact O-N 3.3Å
50S71.1Confident84Confident60 Ų6044.8 Ų44.842%0.4225%0.253SS..THydrogen-bonded Turntrans-117.2-14.1-17757.80000114T47 Y392T47-S50 CarbonylContact O-C 3.58Å; T47-S50 PolarHBondContact O-N 3.31Å; T47-S50 PolarHBondContact O-OG 3.47Å; S50-Y392 WeakPolarHBondContact O-CE1 3.45Å
51N75.9Confident84Confident20 Ų2047.2 Ų47.211%0.10726%0.264CS..SBendtrans-57152.2172.8-80.2-20.6000112.5L44 T47 L55 N56L44-N51 PolarHBondContact O-ND2 3.35Å; T47-N51 WeakPolarHBondContact CB-OD1 3.49Å; T47-N51 WeakPolarHBondContact O-CB 3.43Å; T47-N51 PolarHBondContact O-N 2.83Å; T47-N51 PolarHBondContact O-ND2 3.02Å; T47-N51 PolarHBondContact O-OD1 3.13Å; T47-N51 PolarHBondContact OG1-ND2 2.94Å; T47-N51 PolarHBondContact OG1-OD1 2.71Å; N51-L55 HydrophobicContact CB-CB 4.02Å; N51-N56 WeakPolarHBondContact CB-OD1 3.17Å; N51-N56 PolarHBondContact ND2-OD1 3.27Å
52T82.9Confident84.1Confident22 Ų2246.9 Ų46.914%0.13526%0.263CS..  trans-75.3158.4166.573.30000111.4N13 V54 L55 N56 F376N13-T52 PolarHBondContact ND2-OG1 3.09Å; N13-T52 WeakPolarHBondContact OD1-CG2 3.46Å; N13-T52 PolarHBondContact OD1-OG1 3.1Å; T52-V54 PolarHBondContact O-N 3.09Å; T52-V54 PolarHBondContact OG1-N 2.87Å; T52-L55 PolarHBondContact O-N 3.19Å; T52-L55 PolarHBondContact OG1-N 2.57Å; T52-N56 PolarHBondContact O-N 2.91Å; T52-F376 HydrophobicContact CG2-CE2 3.88Å; T52-F376 HydrophobicContact CG2-CZ 3.84Å
53D86.7Confident84.2Confident144 Ų14449.8 Ų49.877%0.7728%0.277SS*.Hα-helixtrans-47.9-32.6173.1-59-21.7000113.5S57D53-S57 VanDerWaalsContact O-CB 3.23Å; D53-S57 WeakPolarHBondContact O-CB 3.49Å; D53-S57 PolarHBondContact O-N 3.03Å
54V88.5Confident84.6Confident91 Ų9152.4 Ų52.455%0.55230%0.295SS*.Hα-helixtrans-73.6-38.2-179.5-177.90000111.5N13 T52 L58N13-V54 WeakPolarHBondContact ND2-CB 3.4Å; T52-V54 PolarHBondContact O-N 3.09Å; T52-V54 PolarHBondContact OG1-N 2.87Å; V54-L58 WeakPolarHBondContact O-CB 3.3Å; V54-L58 PolarHBondContact O-N 3.24Å; V54-L58 VanDerWaalsContact O-N 3.08Å
55L88.2Confident84.8Confident3 Ų354.3 Ų54.32%0.01630%0.302CS..Hα-helixtrans-74.1-42175.7-67.7174.9000110.8N13 V16 L44 N51 T52 S57 L58 L59N13-L55 HydrophobicContact CB-CD2 4.37Å; N13-L55 HydrophobicContact CB-CG 4.47Å; V16-L55 HydrophobicContact CB-CD1 4.16Å; V16-L55 HydrophobicContact CB-CD2 4.5Å; V16-L55 HydrophobicContact CG1-CD1 4.17Å; V16-L55 HydrophobicContact CG2-CD1 4.16Å; L44-L55 HydrophobicContact CD1-CB 4.32Å; L44-L55 HydrophobicContact CD1-CD2 4.35Å; L44-L55 HydrophobicContact CD2-CD2 4.37Å; N51-L55 HydrophobicContact CB-CB 4.02Å; T52-L55 PolarHBondContact O-N 3.19Å; T52-L55 PolarHBondContact OG1-N 2.57Å; L55-S57 PolarHBondContact O-N 3.08Å; L55-L58 WeakPolarHBondContact O-CB 3.27Å; L55-L58 PolarHBondContact O-N 2.63Å; L55-L58 VanDerWaalsContact O-N 3.14Å; L55-L59 PolarHBondContact O-N 3.4Å
56N89.2Confident85.1Confident45 Ų4551.4 Ų51.424%0.24129%0.289CS..Hα-helixtrans-64.4-40174.7-78.2-17.2000111.9T48 N51 T52 L58 L59 E60T48-N56 PolarHBondContact O-ND2 2.84Å; N51-N56 WeakPolarHBondContact CB-OD1 3.17Å; N51-N56 PolarHBondContact ND2-OD1 3.27Å; T52-N56 PolarHBondContact O-N 2.91Å; N56-L58 VanDerWaalsContact C-N 3.3Å; N56-L58 PolarHBondContact O-N 3.23Å; N56-L59 WeakPolarHBondContact O-CB 3.09Å; N56-L59 PolarHBondContact O-N 2.74Å; N56-E60 WeakPolarHBondContact O-CG 3.28Å; N56-E60 PolarHBondContact O-N 2.66Å
57S92.8Very high85.6Confident44 Ų4452.7 Ų52.731%0.30830%0.301SS..Hα-helixtrans-70.5-24173.4-163.90000113.5D53 L55 E60 Q61D53-S57 VanDerWaalsContact O-CB 3.23Å; D53-S57 WeakPolarHBondContact O-CB 3.49Å; D53-S57 PolarHBondContact O-N 3.03Å; L55-S57 PolarHBondContact O-N 3.08Å; S57-E60 WeakPolarHBondContact CA-OE2 3.39Å; S57-E60 PolarHBondContact OG-OE2 2.79Å; S57-Q61 WeakPolarHBondContact O-CB 3.33Å; S57-Q61 WeakPolarHBondContact O-CG 3.25Å; S57-Q61 PolarHBondContact O-N 2.65Å; S57-Q61 VanDerWaalsContact O-N 3.09Å; S57-Q61 PolarHBondContact O-NE2 3.09Å; S57-Q61 PolarHBondContact OG-NE2 2.74Å
58L92.6Very high86.1Confident23 Ų2354.7 Ų54.712%0.1232%0.316CS..Hα-helixtrans-70.1-39.4169.7178.761.8000111.4L17 V40 L44 V54 L55 N56 Q61 A62 L819 F820L17-L58 HydrophobicContact CD1-CD2 3.98Å; L17-L58 HydrophobicContact CD2-CD2 4.49Å; V40-L58 HydrophobicContact CG1-CD2 4.48Å; V40-L58 HydrophobicContact CG1-CG 4.03Å; L44-L58 HydrophobicContact CD1-CD2 4.28Å; L44-L58 HydrophobicContact CD1-CG 4.49Å; V54-L58 WeakPolarHBondContact O-CB 3.3Å; V54-L58 PolarHBondContact O-N 3.24Å; V54-L58 VanDerWaalsContact O-N 3.08Å; L55-L58 WeakPolarHBondContact O-CB 3.27Å; L55-L58 PolarHBondContact O-N 2.63Å; L55-L58 VanDerWaalsContact O-N 3.14Å; N56-L58 VanDerWaalsContact C-N 3.3Å; N56-L58 PolarHBondContact O-N 3.23Å; L58-Q61 PolarHBondContact O-N 2.96Å; L58-A62 PolarHBondContact O-N 3Å; L58-L819 HydrophobicContact CD1-CD2 3.99Å; L58-F820 HydrophobicContact CD1-CZ 4.3Å
59L91Very high86.1Confident6 Ų652.7 Ų52.73%0.03131%0.305CS..Hα-helixtrans-62.7-47.7172.9175.562.4000111.6I41 L44 H45 T48 L55 N56 Q61 A62 M63I41-L59 HydrophobicContact CB-CD1 4.21Å; I41-L59 HydrophobicContact CG1-CD1 3.99Å; I41-L59 HydrophobicContact CG2-CD1 4.39Å; L44-L59 HydrophobicContact CB-CB 4.3Å; L44-L59 HydrophobicContact CB-CD1 4.39Å; L44-L59 HydrophobicContact CB-CD2 4.38Å; L44-L59 HydrophobicContact CD1-CB 4.48Å; H45-L59 HydrophobicContact CB-CD1 4.45Å; H45-L59 HydrophobicContact CB-CD2 4.42Å; T48-L59 HydrophobicContact CG2-CD2 3.44Å; T48-L59 VanDerWaalsContact CG2-CD2 3.44Å; L55-L59 PolarHBondContact O-N 3.4Å; N56-L59 WeakPolarHBondContact O-CB 3.09Å; N56-L59 PolarHBondContact O-N 2.74Å; L59-Q61 VanDerWaalsContact C-N 3.28Å; L59-Q61 PolarHBondContact O-N 2.6Å; L59-A62 PolarHBondContact O-N 2.87Å; L59-A62 VanDerWaalsContact O-N 3.11Å; L59-M63 HydrophobicContact CD1-CG 4.4Å; L59-M63 HydrophobicContact CD1-SD 4.36Å; L59-M63 HydrophobicContact CG-CE 4.09Å; L59-M63 HydrophobicContact CG-SD 4.42Å; L59-M63 WeakPolarHBondContact O-CG 3.47Å; L59-M63 PolarHBondContact O-N 3.01Å
60E92Very high85.8Confident119 Ų11952.2 Ų52.256%0.55630%0.301SS*.Hα-helixtrans-53.5-43.8171.7-71173.916200112.3N56 S57 S64N56-E60 WeakPolarHBondContact O-CG 3.28Å; N56-E60 PolarHBondContact O-N 2.66Å; S57-E60 WeakPolarHBondContact CA-OE2 3.39Å; S57-E60 PolarHBondContact OG-OE2 2.79Å; E60-S64 VanDerWaalsContact O-CB 3.26Å; E60-S64 WeakPolarHBondContact O-CB 3.05Å; E60-S64 PolarHBondContact O-N 2.98Å
61Q91.9Very high85.8Confident54 Ų5452.7 Ų52.725%0.25232%0.316SS..Hα-helixtrans-69.4-31.7179-75.1167.772.100112.7S57 L58 L59 W65 F820S57-Q61 WeakPolarHBondContact O-CB 3.33Å; S57-Q61 WeakPolarHBondContact O-CG 3.25Å; S57-Q61 PolarHBondContact O-N 2.65Å; S57-Q61 VanDerWaalsContact O-N 3.09Å; S57-Q61 PolarHBondContact O-NE2 3.09Å; S57-Q61 PolarHBondContact OG-NE2 2.74Å; L58-Q61 PolarHBondContact O-N 2.96Å; L59-Q61 VanDerWaalsContact C-N 3.28Å; L59-Q61 PolarHBondContact O-N 2.6Å; Q61-W65 VanDerWaalsContact O-CB 3.32Å; Q61-W65 WeakPolarHBondContact O-CB 3.28Å; Q61-W65 PolarHBondContact O-N 2.76Å; Q61-W65 VanDerWaalsContact O-N 3.08Å; Q61-F820 HydrophobicContact CB-CE2 4.13Å
62A91.8Very high86Confident0 Ų054.6 Ų54.60%033%0.325CS..Hα-helixtrans-70.5-46.8174.700000111.6A37 V40 I41 L58 L59 W65 V66 F820A37-A62 HydrophobicContact CB-CB 4.23Å; V40-A62 HydrophobicContact CB-CB 4.08Å; V40-A62 HydrophobicContact CG1-CB 3.67Å; I41-A62 HydrophobicContact CD1-CB 4.41Å; I41-A62 HydrophobicContact CG1-CB 3.98Å; L58-A62 PolarHBondContact O-N 3Å; L59-A62 PolarHBondContact O-N 2.87Å; L59-A62 VanDerWaalsContact O-N 3.11Å; A62-W65 PolarHBondContact O-N 3.12Å; A62-V66 PolarHBondContact O-N 3.16Å; A62-V66 VanDerWaalsContact O-N 3.09Å; A62-F820 HydrophobicContact CB-CZ 4.14Å
63M90.4Very high86.1Confident63 Ų6354.7 Ų54.731%0.3133%0.326SS..Hα-helixtrans-60.4-50.2175.2-63.6-177.3-5900110.8I41 L59 W65 V66 D67I41-M63 HydrophobicContact CD1-CG 3.9Å; I41-M63 HydrophobicContact CG1-CG 3.85Å; L59-M63 HydrophobicContact CD1-CG 4.4Å; L59-M63 HydrophobicContact CD1-SD 4.36Å; L59-M63 HydrophobicContact CG-CE 4.09Å; L59-M63 HydrophobicContact CG-SD 4.42Å; L59-M63 WeakPolarHBondContact O-CG 3.47Å; L59-M63 PolarHBondContact O-N 3.01Å; M63-W65 PolarHBondContact O-N 2.88Å; M63-V66 WeakPolarHBondContact O-CA 3.24Å; M63-V66 WeakPolarHBondContact O-CB 3.41Å; M63-V66 PolarHBondContact O-N 2.94Å; M63-D67 VanDerWaalsContact O-CG 3.28Å; M63-D67 PolarHBondContact O-N 2.89Å
64S90.3Very high86.2Confident61 Ų6148.2 Ų48.243%0.42729%0.292SS..Hα-helixtrans-61.9-27.4177.6-177.80000113.8E60 S68E60-S64 VanDerWaalsContact O-CB 3.26Å; E60-S64 WeakPolarHBondContact O-CB 3.05Å; E60-S64 PolarHBondContact O-N 2.98Å; S64-S68 WeakPolarHBondContact O-CB 3.35Å; S64-S68 PolarHBondContact O-N 2.85Å; S64-S68 PolarHBondContact O-OG 2.9Å
65W89.8Confident86.4Confident39 Ų3944 Ų4415%0.14827%0.266CS..Hα-helixtrans-71.3-41.5172.4-177.987.7000111.9N34 A37 Q61 A62 M63 S68 S69 L74 F820N34-W65 HydrophobicContact CB-CH2 4.26Å; A37-W65 HydrophobicContact CB-CD2 4.26Å; A37-W65 HydrophobicContact CB-CE3 3.38Å; A37-W65 HydrophobicContact CB-CZ3 3.8Å; Q61-W65 VanDerWaalsContact O-CB 3.32Å; Q61-W65 WeakPolarHBondContact O-CB 3.28Å; Q61-W65 PolarHBondContact O-N 2.76Å; Q61-W65 VanDerWaalsContact O-N 3.08Å; A62-W65 PolarHBondContact O-N 3.12Å; M63-W65 PolarHBondContact O-N 2.88Å; W65-S68 PolarHBondContact O-N 2.81Å; W65-S68 PolarHBondContact O-OG 2.59Å; W65-S69 WeakPolarHBondContact O-CB 3.41Å; W65-S69 PolarHBondContact O-N 3.42Å; W65-S69 VanDerWaalsContact O-N 3.14Å; W65-L74 HydrophobicContact CH2-CD1 4.16Å; W65-L74 HydrophobicContact CZ3-CD1 3.68Å; W65-F820 HydrophobicContact CB-CD2 4.41Å; W65-F820 HydrophobicContact CG-CD2 4.44Å
66V87.6Confident86.4Confident5 Ų544.2 Ų44.23%0.0327%0.267CS..Hα-helixtrans-59.5-53.5172.71700000110.5A37 I41 A62 M63 S68 S69 V76 H731A37-V66 HydrophobicContact CB-CG2 4.06Å; I41-V66 HydrophobicContact CD1-CG2 4.09Å; A62-V66 PolarHBondContact O-N 3.16Å; A62-V66 VanDerWaalsContact O-N 3.09Å; M63-V66 WeakPolarHBondContact O-CA 3.24Å; M63-V66 WeakPolarHBondContact O-CB 3.41Å; M63-V66 PolarHBondContact O-N 2.94Å; V66-S68 PolarHBondContact O-N 3.44Å; V66-S68 VanDerWaalsContact O-N 3.1Å; V66-S69 PolarHBondContact O-N 2.88Å; V66-S69 PolarHBondContact O-OG 3.26Å; V66-V76 HydrophobicContact CG1-CB 4.44Å; V66-V76 HydrophobicContact CG1-CG1 4.08Å; V66-V76 HydrophobicContact CG1-CG2 3.64Å; V66-V76 HydrophobicContact CG2-CG1 4.31Å; V66-V76 HydrophobicContact CG2-CG2 4.29Å; V66-H731 HydrophobicContact CG1-CB 4.4Å
67D84.4Confident86.5Confident109 Ų10942.2 Ų42.258%0.58326%0.257SS*.Hα-helixtrans-56.2-32.5-177.8-59.7-26.2000112.9M63M63-D67 VanDerWaalsContact O-CG 3.28Å; M63-D67 PolarHBondContact O-N 2.89Å
68S83.2Confident86.2Confident64 Ų6442.7 Ų42.745%0.44826%0.256SS..Hα-helixtrans-96.4-0.9-177.860.30000114.7S64 W65 V66 S70S64-S68 WeakPolarHBondContact O-CB 3.35Å; S64-S68 PolarHBondContact O-N 2.85Å; S64-S68 PolarHBondContact O-OG 2.9Å; W65-S68 PolarHBondContact O-N 2.81Å; W65-S68 PolarHBondContact O-OG 2.59Å; V66-S68 PolarHBondContact O-N 3.44Å; V66-S68 VanDerWaalsContact O-N 3.1Å; S68-S70 PolarHBondContact O-N 2.9Å
69S76.8Confident85.6Confident16 Ų1642.4 Ų42.411%0.11226%0.257CS..  trans-82.345.6-176.863.10000114.1W65 V66 G71 I72 N732W65-S69 WeakPolarHBondContact O-CB 3.41Å; W65-S69 PolarHBondContact O-N 3.42Å; W65-S69 VanDerWaalsContact O-N 3.14Å; V66-S69 PolarHBondContact O-N 2.88Å; V66-S69 PolarHBondContact O-OG 3.26Å; S69-G71 PolarHBondContact O-N 3.48Å; S69-I72 PolarHBondContact O-N 3.48Å; S69-N732 PolarHBondContact O-ND2 2.87Å; S69-N732 VanDerWaalsContact O-ND2 3.08Å; S69-N732 PolarHBondContact OG-ND2 2.97Å
70S65.8Low85Confident109 Ų10943.3 Ų43.376%0.76226%0.263SS*.THydrogen-bonded Turntrans-64.722.2-164.878.10000118.1S68S68-S70 PolarHBondContact O-N 2.9Å
71G70.9Confident84.4Confident70 Ų7038.1 Ų38.172%0.72224%0.239SC*.THydrogen-bonded Turntrans-148.810.317600000113.8S69S69-G71 PolarHBondContact O-N 3.48Å
72I79.6Confident83.4Confident59 Ų5937 Ų3730%0.30324%0.236SC..SBendtrans-127.7112.5172.5-55.8177.6000107.3S69 L74 N732S69-I72 PolarHBondContact O-N 3.48Å; I72-L74 HydrophobicContact CG2-CD2 4.02Å; I72-L74 HydrophobicContact CG2-CG 4.17Å; I72-N732 VanDerWaalsContact O-CB 3.3Å; I72-N732 WeakPolarHBondContact O-CB 3.3Å; I72-N732 PolarHBondContact O-ND2 3.09Å
73P85Confident82.2Confident25 Ų2538.9 Ų38.916%0.16224%0.244CC..  trans-67.6137.4172.128.7-32.8000109.9I694 H731P73-I694 HydrophobicContact CB-CG2 3.53Å; P73-I694 HydrophobicContact CG-CG2 3.45Å; P73-I694 VanDerWaalsContact CG-CG2 3.45Å; P73-H731 VanDerWaalsContact CA-O 3.26Å; P73-H731 WeakPolarHBondContact CA-O 3.35Å
74L89Confident80.7Confident8 Ų836.6 Ų36.64%0.04223%0.234CC..EExtended strand (participates in β ladder)trans-139.3138.6-172.6-69.8170.1000110.4N34 W65 I72 V76 L730 H731N34-L74 HydrophobicContact CB-CD2 4.3Å; W65-L74 HydrophobicContact CH2-CD1 4.16Å; W65-L74 HydrophobicContact CZ3-CD1 3.68Å; I72-L74 HydrophobicContact CG2-CD2 4.02Å; I72-L74 HydrophobicContact CG2-CG 4.17Å; L74-V76 HydrophobicContact CB-CG2 3.82Å; L74-L730 CarbonylContact O-C 3.57Å; L74-H731 PolarHBondContact N-O 2.76Å; L74-H731 PolarHBondContact O-N 3.07Å
75L91.1Very high79Confident1 Ų138.8 Ų38.81%0.00524%0.235CC..EExtended strand (participates in β ladder)trans-84.8119.9163.9-77.8166.5000108L675 L683 A695 F697 I715 L728 L730L75-L675 HydrophobicContact CD2-CD2 4.24Å; L75-L683 HydrophobicContact CD1-CB 4.48Å; L75-L683 HydrophobicContact CD1-CD2 3.91Å; L75-L683 HydrophobicContact CD1-CG 3.94Å; L75-L683 HydrophobicContact CD2-CD2 4Å; L75-A695 HydrophobicContact CD1-CB 4.35Å; L75-A695 HydrophobicContact CG-CB 4.12Å; L75-F697 HydrophobicContact CB-CB 3.69Å; L75-F697 HydrophobicContact CB-CG 4.44Å; L75-F697 HydrophobicContact CD1-CB 4.15Å; L75-I715 HydrophobicContact CD2-CD1 3.55Å; L75-L728 HydrophobicContact CB-CD2 4.28Å; L75-L730 HydrophobicContact CD2-CB 4.28Å; L75-L730 HydrophobicContact CD2-CD1 3.94Å; L75-L730 HydrophobicContact CG-CD1 3.99Å
76V90Very high77.4Confident8 Ų838.9 Ų38.95%0.04824%0.238CC..EExtended strand (participates in β ladder)trans-127.1127.5-169-1760000109.6I41 V66 L74 L728 C729 H731I41-V76 HydrophobicContact CD1-CG1 4.21Å; V66-V76 HydrophobicContact CG1-CB 4.44Å; V66-V76 HydrophobicContact CG1-CG1 4.08Å; V66-V76 HydrophobicContact CG1-CG2 3.64Å; V66-V76 HydrophobicContact CG2-CG1 4.31Å; V66-V76 HydrophobicContact CG2-CG2 4.29Å; L74-V76 HydrophobicContact CB-CG2 3.82Å; V76-L728 CarbonylContact O-C 3.51Å; V76-L728 WeakPolarHBondContact O-CA 3.47Å; V76-L728 WeakPolarHBondContact O-CB 3.43Å; V76-C729 PolarHBondContact N-O 3.42Å; V76-C729 PolarHBondContact O-N 3.06Å; V76-H731 HydrophobicContact CG2-CB 3.94Å
77P91.1Very high75.6Confident3 Ų341 Ų412%0.01925%0.253CS..EExtended strand (participates in β ladder)trans-69.9129.2174.628.8-32.6000110.8A38 I41 L42 W81 F697A38-P77 WeakPolarHBondContact O-CG 3.33Å; I41-P77 HydrophobicContact CB-CG 4.24Å; I41-P77 HydrophobicContact CG2-CG 4.04Å; L42-P77 HydrophobicContact CB-CG 4.09Å; L42-P77 HydrophobicContact CD1-CB 4.01Å; L42-P77 HydrophobicContact CD1-CG 4.35Å; P77-W81 HydrophobicContact CB-CH2 3.75Å; P77-W81 HydrophobicContact CB-CZ3 3.96Å; P77-F697 HydrophobicContact CB-CZ 4.35Å; P77-F697 HydrophobicContact CG-CE2 4.13Å; P77-F697 HydrophobicContact CG-CZ 4.25Å
78L85.7Confident74.9Confident55 Ų5538.2 Ų38.229%0.28824%0.24SC..SBendtrans-95.1-25.5174.1-65.8-178.6000112.5C727 C729L78-C727 PolarHBondContact N-O 3.03Å; L78-C729 HydrophobicContact CD1-CB 4.02Å; L78-C729 HydrophobicContact CD2-CB 4.5Å; L78-C729 HydrophobicContact CG-CB 4.3Å
79A80.3Confident74.6Confident17 Ų1738.7 Ų38.714%0.1424%0.237CC..SBendtrans-118.3172.1170.700000109.7W81 W429 C727A79-W81 WeakPolarHBondContact O-CZ3 3.29Å; A79-W429 HydrophobicContact CB-CH2 4.17Å; A79-W429 HydrophobicContact CB-CZ2 3.99Å; A79-C727 HydrophobicContact CB-CB 4.36Å
80S77.8Confident74.6Confident25 Ų2539 Ų3918%0.17524%0.239CC..  trans-120.3135.6169.3177.50000111.9L42L42-S80 VanDerWaalsContact O-CB 3.3Å; L42-S80 WeakPolarHBondContact O-CB 3.3Å; L42-S80 PolarHBondContact O-OG 2.86Å
81W79.6Confident75.3Confident10 Ų1034.3 Ų34.34%0.03821%0.206CC..  trans-126.3-5.3176.455.190.1000112.4L42 P77 A79 F697 A699 L719 A726 C727 L728L42-W81 HydrophobicContact CD1-CD2 3.87Å; L42-W81 HydrophobicContact CD1-CE3 4.06Å; L42-W81 HydrophobicContact CD1-CH2 3.86Å; L42-W81 HydrophobicContact CD1-CZ2 3.65Å; L42-W81 HydrophobicContact CD1-CZ3 4.05Å; P77-W81 HydrophobicContact CB-CH2 3.75Å; P77-W81 HydrophobicContact CB-CZ3 3.96Å; A79-W81 WeakPolarHBondContact O-CZ3 3.29Å; W81-F697 HydrophobicContact CH2-CE1 4.36Å; W81-F697 HydrophobicContact CH2-CZ 4.43Å; W81-F697 AromaticContact CZ2-CE1 3.88Å; W81-F697 HydrophobicContact CZ2-CE1 3.88Å; W81-F697 HydrophobicContact CZ2-CZ 4.15Å; W81-A699 HydrophobicContact CZ2-CB 4.45Å; W81-A699 PolarHBondContact NE1-O 3.48Å; W81-L719 HydrophobicContact CD2-CD1 4.36Å; W81-L719 HydrophobicContact CG-CD1 3.95Å; W81-L719 VanDerWaalsContact NE1-CD1 3.29Å; W81-A726 HydrophobicContact CD2-CB 3.29Å; W81-A726 VanDerWaalsContact CE2-CB 3.45Å; W81-A726 VanDerWaalsContact CE3-CA 3.49Å; W81-A726 HydrophobicContact CE3-CB 3.43Å; W81-A726 VanDerWaalsContact CE3-CB 3.43Å; W81-A726 HydrophobicContact CG-CB 3.84Å; W81-A726 HydrophobicContact CH2-CB 3.82Å; W81-A726 HydrophobicContact CZ2-CB 3.7Å; W81-A726 HydrophobicContact CZ3-CB 3.7Å; W81-C727 WeakPolarHBondContact CZ3-O 3.39Å; W81-L728 HydrophobicContact CH2-CD1 3.81Å; W81-L728 HydrophobicContact CH2-CG 4.02Å; W81-L728 HydrophobicContact CZ2-CD1 4.37Å
82V72.2Confident75.9Confident31 Ų3132.9 Ų32.919%0.18818%0.184CC..  trans-98.895.9178.2-177.80000108.7L42 H700L42-V82 HydrophobicContact CD1-CG2 4.15Å; L42-V82 HydrophobicContact CD2-CB 4.21Å; L42-V82 HydrophobicContact CD2-CG2 3.65Å; L42-V82 HydrophobicContact CG-CB 4.05Å; L42-V82 HydrophobicContact CG-CG2 3.88Å; V82-H700 HydrophobicContact CG2-CB 4.01Å
83K65.2Low76Confident39 Ų3931.8 Ų31.817%0.1718%0.178CC..  trans-61.1124176.1-50.4-168.6-174.1-177.10109.4Y46 K85 D395 V398 E401Y46-K83 HydrophobicContact CD2-CG 4.41Å; Y46-K83 HydrophobicContact CE1-CB 4.39Å; Y46-K83 HydrophobicContact CE1-CD 4.33Å; Y46-K83 HydrophobicContact CE1-CG 4.09Å; Y46-K83 HydrophobicContact CE2-CD 4.31Å; Y46-K83 HydrophobicContact CE2-CG 3.83Å; Y46-K83 WeakPolarHBondContact OH-CD 3.49Å; Y46-K83 VanDerWaalsContact OH-CE 3.24Å; Y46-K83 WeakPolarHBondContact OH-CE 3.46Å; K83-K85 PolarHBondContact O-N 2.98Å; K83-D395 HydrophobicContact CD-CB 4.41Å; K83-V398 HydrophobicContact CB-CG2 3.91Å; K83-V398 HydrophobicContact CD-CG2 4.18Å; K83-V398 HydrophobicContact CG-CG2 3.76Å; K83-E401 WeakPolarHBondContact CE-OE1 3.43Å; K83-E401 IonicContact NZ-OE1 3.73Å; K83-E401 PolarHBondContact NZ-OE1 3.04Å
84P60.1Low75.7Confident15 Ų1537.3 Ų37.310%0.09720%0.195CC..  trans-68.3117.4-174.824.6-32.5000110.7T47 M86T47-P84 HydrophobicContact CG2-CG 3.45Å; T47-P84 VanDerWaalsContact CG2-CG 3.45Å; P84-M86 HydrophobicContact CB-CE 4.14Å; P84-M86 HydrophobicContact CG-CE 4.49Å; P84-M86 PolarHBondContact O-N 3.37Å
85K53.5Low75.1Confident107 Ų10738.2 Ų38.247%0.46520%0.199SC..  trans-60.9107.1179.4-64.9-160.9174.3-153.10110.8S20 K83 E397S20-K85 PolarHBondContact OG-O 3.27Å; K83-K85 PolarHBondContact O-N 2.98Å; K85-E397 WeakPolarHBondContact CE-OE1 3.27Å; K85-E397 IonicContact NZ-OE1 2.6Å; K85-E397 PolarHBondContact NZ-OE1 3.08Å
86M56.4Low73.6Confident41 Ų4147.6 Ų47.620%0.20224%0.242CC..  trans-76.7143.6168.5-72.3-57.710500110V16 S20 P84 P88V16-M86 HydrophobicContact CG1-CE 4.26Å; V16-M86 HydrophobicContact CG2-CE 4.04Å; V16-M86 HydrophobicContact CG2-SD 4.34Å; S20-M86 WeakPolarHBondContact OG-CE 3.42Å; P84-M86 HydrophobicContact CB-CE 4.14Å; P84-M86 HydrophobicContact CG-CE 4.49Å; P84-M86 PolarHBondContact O-N 3.37Å; M86-P88 VanDerWaalsContact O-CD 3.3Å; M86-P88 WeakPolarHBondContact O-CD 3.42Å
87C50.9Low71.9Confident50 Ų5053.6 Ų53.634%0.33827%0.27SS..  trans-92107171.1-62.90000108.8L89 S390C87-L89 PolarHBondContact O-N 3.22Å; C87-S390 WeakPolarHBondContact O-CB 3.42Å
88P68.8Low69.7Low50 Ų5058.7 Ų58.733%0.32531%0.306SS..SBendtrans-64.1-42.4-178.524.4-33.3000111M86 W389 S390M86-P88 VanDerWaalsContact O-CD 3.3Å; M86-P88 WeakPolarHBondContact O-CD 3.42Å; P88-W389 CarbonylContact O-C 3.58Å; P88-W389 WeakPolarHBondContact O-CA 3.45Å; P88-W389 VanDerWaalsContact O-CB 3.24Å; P88-W389 WeakPolarHBondContact O-CB 3.25Å; P88-W389 VanDerWaalsContact O-CE3 3.28Å; P88-S390 PolarHBondContact O-N 3.46Å
89L77.1Confident67.8Low73 Ų7364.9 Ų64.938%0.38233%0.326SS..EExtended strand (participates in β ladder)trans-100.6125170.1178.965.1000110C87 V91 N387 W389C87-L89 PolarHBondContact O-N 3.22Å; L89-V91 WeakPolarHBondContact CD1-O 3.45Å; L89-N387 HydrophobicContact CD1-CB 3.95Å; L89-W389 HydrophobicContact CB-CE3 4.13Å; L89-W389 HydrophobicContact CB-CH2 4.13Å; L89-W389 HydrophobicContact CB-CZ3 3.88Å; L89-W389 HydrophobicContact CD1-CD2 4.22Å; L89-W389 HydrophobicContact CD1-CE3 4.47Å; L89-W389 HydrophobicContact CD1-CH2 3.99Å; L89-W389 HydrophobicContact CD1-CZ2 3.69Å; L89-W389 HydrophobicContact CD1-CZ3 4.4Å; L89-W389 HydrophobicContact CG-CH2 4.45Å
90V75.9Confident66.2Low23 Ų2372.5 Ų72.514%0.13935%0.352CS..EExtended strand (participates in β ladder)trans-100.8-46.7-177.9-170.50000111L10 H15 F377 V388L10-V90 HydrophobicContact CD1-CG1 3.92Å; H15-V90 WeakPolarHBondContact CE1-CG1 3.36Å; V90-F377 HydrophobicContact CG1-CE1 4.34Å; V90-F377 HydrophobicContact CG2-CD1 4.23Å; V90-F377 HydrophobicContact CG2-CE1 4.17Å; V90-V388 WeakPolarHBondContact CA-O 3.47Å; V90-V388 WeakPolarHBondContact CB-O 3.4Å; V90-V388 PolarHBondContact N-O 3.45Å
91V82Confident64.8Low11 Ų1175.2 Ų75.27%0.06738%0.376CS..EExtended strand (participates in β ladder)trans-142.8136.8176.1173.80000109.5L89 I135 R138 N387 V388L89-V91 WeakPolarHBondContact CD1-O 3.45Å; V91-I135 HydrophobicContact CB-CG2 4.21Å; V91-I135 HydrophobicContact CG1-CG2 4.4Å; V91-I135 HydrophobicContact CG2-CG2 4.01Å; V91-R138 HydrophobicContact CG1-CG 4Å; V91-N387 CarbonylContact O-C 3.59Å; V91-N387 WeakPolarHBondContact O-CA 3.22Å; V91-V388 HydrophobicContact CB-CB 4.26Å; V91-V388 HydrophobicContact CB-CG2 4.45Å; V91-V388 PolarHBondContact N-O 3.22Å; V91-V388 VanDerWaalsContact N-O 3.17Å; V91-V388 PolarHBondContact O-N 2.89Å
92S82.9Confident63.4Low40 Ų4082.1 Ų82.128%0.2841%0.413SS..EExtended strand (participates in β ladder)trans-112.5138.4162.3179.80000109.4N387S92-N387 VanDerWaalsContact CA-OD1 3.28Å; S92-N387 WeakPolarHBondContact CA-OD1 3.43Å; S92-N387 WeakPolarHBondContact CB-OD1 3.31Å; S92-N387 PolarHBondContact OG-OD1 2.85Å
93F81.6Confident62.5Low36 Ų3683.3 Ų83.316%0.15842%0.418CS..EExtended strand (participates in β ladder)trans-131100.6175.5-167.2-83000109.9F95 Y133 R138 A385 F386F93-F95 HydrophobicContact CD1-CD1 4.17Å; F93-F95 HydrophobicContact CD1-CE1 4.05Å; F93-F95 AromaticContact CE1-CD1 3.94Å; F93-F95 HydrophobicContact CE1-CD1 3.94Å; F93-F95 HydrophobicContact CE1-CE1 4.14Å; F93-Y133 HydrophobicContact CD1-CD1 4.39Å; F93-Y133 HydrophobicContact CD1-CE1 4.2Å; F93-Y133 AromaticContact CE1-CD1 3.87Å; F93-Y133 HydrophobicContact CE1-CD1 3.87Å; F93-Y133 AromaticContact CE1-CE1 3.34Å; F93-Y133 HydrophobicContact CE1-CE1 3.34Å; F93-Y133 AromaticContact CE1-CZ 3.87Å; F93-Y133 HydrophobicContact CE2-CD1 4.02Å; F93-Y133 HydrophobicContact CE2-CE1 4.08Å; F93-Y133 AromaticContact CZ-CD1 3.69Å; F93-Y133 HydrophobicContact CZ-CD1 3.69Å; F93-Y133 AromaticContact CZ-CE1 3.29Å; F93-Y133 HydrophobicContact CZ-CE1 3.29Å; F93-R138 HydrophobicContact CD2-CB 4.04Å; F93-R138 HydrophobicContact CE2-CB 4.23Å; F93-R138 WeakPolarHBondContact CE2-O 3.42Å; F93-A385 CarbonylContact O-C 3.55Å; F93-A385 WeakPolarHBondContact O-CA 3.3Å; F93-A385 VanDerWaalsContact O-CB 3.26Å; F93-A385 WeakPolarHBondContact O-CB 3.5Å; F93-F386 HydrophobicContact CB-CD1 3.99Å; F93-F386 HydrophobicContact CB-CD2 4.13Å; F93-F386 HydrophobicContact CB-CE1 3.62Å; F93-F386 HydrophobicContact CB-CE2 3.75Å; F93-F386 HydrophobicContact CB-CG 4.24Å; F93-F386 HydrophobicContact CB-CZ 3.48Å; F93-F386 VanDerWaalsContact CB-CZ 3.48Å; F93-F386 AromaticContact CD1-CD1 3.99Å; F93-F386 HydrophobicContact CD1-CD1 3.99Å; F93-F386 AromaticContact CD1-CE1 3.4Å; F93-F386 HydrophobicContact CD1-CE1 3.4Å; F93-F386 VanDerWaalsContact CD1-CE1 3.4Å; F93-F386 AromaticContact CD1-CZ 3.98Å; F93-F386 HydrophobicContact CD1-CZ 3.98Å; F93-F386 HydrophobicContact CD2-CZ 4.33Å; F93-F386 HydrophobicContact CE1-CE1 4.32Å; F93-F386 HydrophobicContact CG-CD1 4.28Å; F93-F386 AromaticContact CG-CE1 3.57Å; F93-F386 HydrophobicContact CG-CE1 3.57Å; F93-F386 HydrophobicContact CG-CE2 4.4Å; F93-F386 AromaticContact CG-CZ 3.64Å; F93-F386 HydrophobicContact CG-CZ 3.64Å; F93-F386 PolarHBondContact N-O 2.83Å; F93-F386 PolarHBondContact O-N 2.83Å
94R79Confident61.6Low141 Ų14187.1 Ų87.153%0.53245%0.446SS..EExtended strand (participates in β ladder)trans-85.5145.1170.7-80.2176.1173.6-177.5-1110.5D384 A385R94-D384 WeakPolarHBondContact CA-O 3.38Å; R94-A385 HydrophobicContact CG-CB 3.81Å
95F76.5Confident61.4Low27 Ų2790 Ų9012%0.11846%0.46CS..  trans-80.6120.3174.6-52.1-65.4000109.8F93 E97 L108 V121 H126 W131 D384 F386F93-F95 HydrophobicContact CD1-CD1 4.17Å; F93-F95 HydrophobicContact CD1-CE1 4.05Å; F93-F95 AromaticContact CE1-CD1 3.94Å; F93-F95 HydrophobicContact CE1-CD1 3.94Å; F93-F95 HydrophobicContact CE1-CE1 4.14Å; F95-E97 VanDerWaalsContact C-N 3.33Å; F95-E97 PolarHBondContact O-N 3.27Å; F95-L108 HydrophobicContact CE2-CD1 3.83Å; F95-L108 HydrophobicContact CE2-CD2 4.3Å; F95-L108 HydrophobicContact CZ-CD1 3.9Å; F95-L108 HydrophobicContact CZ-CD2 4.16Å; F95-V121 HydrophobicContact CE1-CG1 4.17Å; F95-V121 HydrophobicContact CZ-CG1 3.89Å; F95-H126 AromaticContact CG-NE2 3.93Å; F95-W131 HydrophobicContact CD1-CZ3 4.34Å; F95-D384 WeakPolarHBondContact CD2-O 3.21Å; F95-D384 PolarHBondContact N-O 3.32Å; F95-D384 VanDerWaalsContact N-O 3.15Å; F95-F386 HydrophobicContact CE1-CD1 4.16Å; F95-F386 HydrophobicContact CE1-CE1 4.44Å; F95-F386 AromaticContact CZ-CD1 4Å; F95-F386 HydrophobicContact CZ-CD1 4Å
96E59.1Low62Low197 Ų19785.6 Ų85.692%0.92145%0.445SS*.  trans-77.2-15.3-173.3-63.6-176.2145.100114S98E96-S98 PolarHBondContact O-N 2.98Å
97E54.6Low63.1Low135 Ų13587.1 Ų87.163%0.63146%0.458SS*.SBendtrans-87.6109.4-175.3-75.1-177.1-169.700112.1F95 Y99F95-E97 VanDerWaalsContact C-N 3.33Å; F95-E97 PolarHBondContact O-N 3.27Å; E97-Y99 PolarHBondContact O-N 3.03Å
98S44.6Very low64.9Low109 Ų10984.9 Ų84.976%0.76244%0.442SS*.  trans-62.5115.8-176.558.20000114.2E96 R100E96-S98 PolarHBondContact O-N 2.98Å; S98-R100 PolarHBondContact O-N 2.91Å
99Y45.8Very low66.1Low185 Ų18583.1 Ų83.173%0.72543%0.43SS*.  trans30.186.2142.8-153.7-87.3000116.7E97 A101 M105E97-Y99 PolarHBondContact O-N 3.03Å; Y99-A101 HydrophobicContact CE1-CB 4.38Å; Y99-M105 HydrophobicContact CD2-CE 3.82Å; Y99-M105 HydrophobicContact CE2-CE 3.95Å; Y99-M105 HydrophobicContact CG-CE 4.44Å
100R47.3Very low66.9Low178 Ų17879.6 Ų79.667%0.67241%0.412SS*.  trans-86.5107.9164.5-70.7-169.7-179.3-1652.5109.8S98 D102 I103S98-R100 PolarHBondContact O-N 2.91Å; R100-D102 PolarHBondContact O-N 3.23Å; R100-D102 VanDerWaalsContact O-N 3.13Å; R100-I103 HydrophobicContact CB-CD1 4.23Å; R100-I103 HydrophobicContact CB-CG1 4.43Å; R100-I103 PolarHBondContact O-N 3.36Å
101A48.3Very low67.7Low82 Ų8278.7 Ų78.768%0.67841%0.406SS*.THydrogen-bonded Turntrans-61-21-177.700000114.3Y99 I103Y99-A101 HydrophobicContact CE1-CB 4.38Å; A101-I103 VanDerWaalsContact C-N 3.35Å; A101-I103 PolarHBondContact O-N 3.42Å
102D50.5Low68.3Low155 Ų15578.6 Ų78.683%0.82941%0.406SS*.THydrogen-bonded Turntrans-82.1-7.3-175.4-48.3-51.1000114.3R100R100-D102 PolarHBondContact O-N 3.23Å; R100-D102 VanDerWaalsContact O-N 3.13Å
103I51.6Low68.7Low55 Ų5577.2 Ų77.228%0.28240%0.396SS..SBendtrans-107.4121.7-177.6-57.3175.6000109.2R100 A101 M105 G125R100-I103 HydrophobicContact CB-CD1 4.23Å; R100-I103 HydrophobicContact CB-CG1 4.43Å; R100-I103 PolarHBondContact O-N 3.36Å; A101-I103 VanDerWaalsContact C-N 3.35Å; A101-I103 PolarHBondContact O-N 3.42Å; I103-M105 PolarHBondContact O-N 2.79Å; I103-M105 VanDerWaalsContact O-N 3.13Å; I103-G125 WeakPolarHBondContact CD1-O 3.37Å; I103-G125 WeakPolarHBondContact CG2-O 3.37Å
104P46.9Very low69Low119 Ų11979.1 Ų79.177%0.77341%0.407SS*.  trans-57119.1174.2-25.735.1000111.4G106P104-G106 PolarHBondContact O-N 3.44Å
105M56.3Low69.3Low77 Ų7776.6 Ų76.638%0.37940%0.404SS..  trans-65.898178.8-73.9-71.4-176.600110.4Y99 I103 G125 M383Y99-M105 HydrophobicContact CD2-CE 3.82Å; Y99-M105 HydrophobicContact CE2-CE 3.95Å; Y99-M105 HydrophobicContact CG-CE 4.44Å; I103-M105 PolarHBondContact O-N 2.79Å; I103-M105 VanDerWaalsContact O-N 3.13Å; M105-G125 WeakPolarHBondContact SD-CA 3.36Å; M105-M383 HydrophobicContact CB-SD 3.97Å
106G65.2Low69.7Low14 Ų1476.9 Ų76.914%0.14441%0.406CS..PPolyproline II helixtrans-82145.6170.900000111.8P104 G124P104-G106 PolarHBondContact O-N 3.44Å; G106-G124 PolarHBondContact O-N 3.35Å
107P80.8Confident71.2Confident73 Ų7368.4 Ų68.447%0.47437%0.366SS..PPolyproline II helixtrans-56.5145.7178.524.1-34000111.6
108L89.1Confident73Confident2 Ų263.8 Ų63.81%0.0135%0.345CS..PPolyproline II helixtrans-72132175.1-156.387000110.1F95 L110 V121 S122 S367 C368 S382 F386F95-L108 HydrophobicContact CE2-CD1 3.83Å; F95-L108 HydrophobicContact CE2-CD2 4.3Å; F95-L108 HydrophobicContact CZ-CD1 3.9Å; F95-L108 HydrophobicContact CZ-CD2 4.16Å; L108-L110 HydrophobicContact CD2-CD1 4.47Å; L108-L110 HydrophobicContact CD2-CD2 3.68Å; L108-L110 HydrophobicContact CD2-CG 4.07Å; L108-L110 HydrophobicContact CG-CD2 4.42Å; L108-V121 HydrophobicContact CD1-CG1 3.77Å; L108-V121 HydrophobicContact CD2-CG1 4.09Å; L108-V121 HydrophobicContact CG-CG1 4.09Å; L108-S122 CarbonylContact C-O 3.59Å; L108-S122 WeakPolarHBondContact CA-O 3.42Å; L108-S367 WeakPolarHBondContact CA-OG 3.37Å; L108-S367 WeakPolarHBondContact CB-OG 3.31Å; L108-S367 PolarHBondContact N-OG 2.97Å; L108-S367 PolarHBondContact O-OG 2.82Å; L108-C368 VanDerWaalsContact O-CB 3.29Å; L108-C368 WeakPolarHBondContact O-CB 3.42Å; L108-S382 WeakPolarHBondContact CB-O 3.41Å; L108-S382 WeakPolarHBondContact CD2-O 3.45Å; L108-F386 HydrophobicContact CD2-CB 4.38Å
109V92.5Very high75.3Confident13 Ų1358.6 Ų58.68%0.07931%0.308CS..EExtended strand (participates in β ladder)trans-115.5134.3174.3-1760000108.7S122 L154V109-S122 PolarHBondContact N-O 3.19Å; V109-S122 PolarHBondContact O-N 2.66Å; V109-S122 VanDerWaalsContact O-N 3.08Å; V109-L154 HydrophobicContact CB-CD1 4.4Å; V109-L154 HydrophobicContact CG1-CB 4.21Å; V109-L154 HydrophobicContact CG1-CD1 4.06Å; V109-L154 HydrophobicContact CG1-CG 3.98Å
110L94.1Very high77.6Confident0 Ų049.8 Ų49.80%027%0.274CS..EExtended strand (participates in β ladder)trans-123.2152.4-177.6-63-179.5000112.5L108 V119 L120 V121 C368 K370 I379 F386L108-L110 HydrophobicContact CD2-CD1 4.47Å; L108-L110 HydrophobicContact CD2-CD2 3.68Å; L108-L110 HydrophobicContact CD2-CG 4.07Å; L108-L110 HydrophobicContact CG-CD2 4.42Å; L110-V119 HydrophobicContact CB-CG2 4.33Å; L110-V119 HydrophobicContact CD2-CG2 4.01Å; L110-L120 VanDerWaalsContact CA-O 3.32Å; L110-L120 WeakPolarHBondContact CA-O 3.46Å; L110-V121 HydrophobicContact CD2-CB 4.21Å; L110-V121 HydrophobicContact CD2-CG1 4.09Å; L110-V121 HydrophobicContact CD2-CG2 3.74Å; L110-C368 HydrophobicContact CG-CB 4.43Å; L110-K370 HydrophobicContact CB-CG 4.22Å; L110-K370 WeakPolarHBondContact O-CE 3.43Å; L110-K370 WeakPolarHBondContact O-CG 3.4Å; L110-K370 PolarHBondContact O-NZ 2.84Å; L110-I379 HydrophobicContact CD1-CB 4.45Å; L110-I379 HydrophobicContact CD1-CG2 3.69Å; L110-F386 HydrophobicContact CD1-CB 4.09Å; L110-F386 HydrophobicContact CD2-CB 4.22Å
111E94.3Very high79.7Confident3 Ų341.4 Ų41.41%0.01424%0.242CC..EExtended strand (participates in β ladder)trans-150121.8158.7-177.571.9154.500111.5L120 L154 R155 T156 K370E111-L120 PolarHBondContact N-O 3.2Å; E111-L120 PolarHBondContact O-N 3.03Å; E111-L154 HydrophobicContact CB-CB 3.72Å; E111-R155 WeakPolarHBondContact OE1-CA 3.43Å; E111-R155 WeakPolarHBondContact OE1-CD 3.43Å; E111-R155 IonicContact OE1-CZ 3.44Å; E111-R155 IonicContact OE1-NE 3.33Å; E111-R155 IonicContact OE1-NH1 2.73Å; E111-R155 PolarHBondContact OE1-NH1 2.97Å; E111-T156 HydrophobicContact CG-CG2 4.11Å; E111-T156 PolarHBondContact OE1-N 2.87Å; E111-K370 WeakPolarHBondContact OE2-CD 3.48Å; E111-K370 IonicContact OE2-NZ 2.8Å; E111-K370 PolarHBondContact OE2-NZ 3.19Å
112P93.3Very high81.8Confident10 Ų1037.6 Ų37.67%0.06521%0.211CC..EExtended strand (participates in β ladder)trans-71.3147.4171.327.9-31.9000111.7H118 K370 L371 I379P112-H118 WeakPolarHBondContact CA-O 3.45Å; P112-K370 HydrophobicContact CG-CB 4.21Å; P112-L371 WeakPolarHBondContact CG-O 3.37Å; P112-I379 HydrophobicContact CB-CD1 3.89Å; P112-I379 HydrophobicContact CG-CD1 4.45Å
113T91.7Very high83.4Confident10 Ų1030.6 Ų30.66%0.06118%0.175CC..  trans-71.5155.617151.90000111.9N115 H116 H118 W177T113-N115 WeakPolarHBondContact CB-OD1 3.31Å; T113-N115 PolarHBondContact O-N 2.54Å; T113-N115 PolarHBondContact OG1-OD1 3.07Å; T113-H116 WeakPolarHBondContact O-CA 3.36Å; T113-H116 PolarHBondContact O-N 3.34Å; T113-H118 HydrophobicContact CG2-CB 3.79Å; T113-H118 PolarHBondContact N-O 2.69Å; T113-H118 PolarHBondContact OG1-N 3.48Å; T113-H118 PolarHBondContact OG1-O 3.04Å; T113-W177 HydrophobicContact CG2-CH2 3.58Å; T113-W177 HydrophobicContact CG2-CZ2 4.04Å; T113-W177 HydrophobicContact CG2-CZ3 3.96Å
114L87.5Confident84.1Confident76 Ų7628.1 Ų28.140%0.39816%0.164SC..THydrogen-bonded Turntrans-60.2-21.2-179.1-61-170.5000114.3T156 D159 T373L114-T156 WeakPolarHBondContact CD2-OG1 3.24Å; L114-D159 VanDerWaalsContact CD1-C 3.42Å; L114-T373 HydrophobicContact CB-CG2 4.07Å; L114-T373 HydrophobicContact CD2-CG2 3.53Å; L114-T373 HydrophobicContact CG-CG2 4.39Å; L114-T373 PolarHBondContact O-OG1 2.98Å
115N84.8Confident84.8Confident89 Ų8922.9 Ų22.948%0.47613%0.131SC..THydrogen-bonded Turntrans-92.76.7173.870.2-0.1000114.1T113 Q117T113-N115 WeakPolarHBondContact CB-OD1 3.31Å; T113-N115 PolarHBondContact O-N 2.54Å; T113-N115 PolarHBondContact OG1-OD1 3.07Å; N115-Q117 WeakPolarHBondContact O-CG 3.22Å; N115-Q117 PolarHBondContact O-N 2.9Å; N115-Q117 PolarHBondContact O-NE2 3.07Å; N115-Q117 PolarHBondContact OD1-N 3.06Å
116H86.1Confident85.1Confident32 Ų3221.5 Ų21.515%0.14812%0.123CC..SBendtrans50.28.7-179.856.1-107.4000117.3L10 T113 D374L10-H116 VanDerWaalsContact CD2-O 3.29Å; L10-H116 WeakPolarHBondContact CD2-O 3.45Å; L10-H116 PolarHBondContact O-CD2 3.48Å; L10-H116 VanDerWaalsContact O-CD2 3.28Å; L10-H116 PolarHBondContact O-NE2 2.62Å; T113-H116 WeakPolarHBondContact O-CA 3.36Å; T113-H116 PolarHBondContact O-N 3.34Å; H116-D374 IonicContact CE1-OD2 2.76Å; H116-D374 PolarHBondContact CE1-OD2 3.48Å; H116-D374 VanDerWaalsContact CE1-OD2 3.26Å; H116-D374 IonicContact ND1-OD2 3.77Å; H116-D374 PolarHBondContact ND1-OD2 3Å; H116-D374 IonicContact NE2-OD2 3.6Å
117Q90Very high85.4Confident19 Ų1922 Ų229%0.08913%0.129CC..SBendtrans-80.4-22.2177.7-55.5-45.8-54.500113L10 N115 H134 I135 P136L10-Q117 PolarHBondContact O-NE2 3.17Å; N115-Q117 WeakPolarHBondContact O-CG 3.22Å; N115-Q117 PolarHBondContact O-N 2.9Å; N115-Q117 PolarHBondContact O-NE2 3.07Å; N115-Q117 PolarHBondContact OD1-N 3.06Å; Q117-H134 PolarHBondContact O-CD2 2.63Å; Q117-I135 PolarHBondContact O-N 3.02Å; Q117-P136 WeakPolarHBondContact O-CD 3.4Å
118H92.1Very high85.6Confident39 Ų3923 Ų2318%0.18113%0.126CC..EExtended strand (participates in β ladder)trans-128.7157.5-176.4-57.380.8000111.7P112 T113 M132 Y133 H134P112-H118 WeakPolarHBondContact CA-O 3.45Å; T113-H118 HydrophobicContact CG2-CB 3.79Å; T113-H118 PolarHBondContact N-O 2.69Å; T113-H118 PolarHBondContact OG1-N 3.48Å; T113-H118 PolarHBondContact OG1-O 3.04Å; H118-M132 HydrophobicContact CB-CG 4.06Å; H118-M132 HydrophobicContact CB-SD 4.47Å; H118-Y133 CarbonylContact C-O 3.57Å; H118-Y133 WeakPolarHBondContact CA-O 3.22Å; H118-Y133 WeakPolarHBondContact CB-O 3.38Å; H118-H134 AromaticContact CD2-CD2 3.94Å; H118-H134 AromaticContact CE1-CD2 3.6Å; H118-H134 AromaticContact NE2-CD2 3.49Å; H118-H134 PolarHBondContact NE2-CD2 3.45Å; H118-H134 AromaticContact NE2-CG 3.93Å
119V92.9Very high85.7Confident0 Ų023.7 Ų23.70%013%0.132CC..EExtended strand (participates in β ladder)trans-130.9135.1169.461.60000109.6L110 V121 Y133 I135 I379 F386L110-V119 HydrophobicContact CB-CG2 4.33Å; L110-V119 HydrophobicContact CD2-CG2 4.01Å; V119-V121 HydrophobicContact CG1-CG2 4.1Å; V119-V121 HydrophobicContact CG2-CG2 4.36Å; V119-Y133 PolarHBondContact N-O 3.14Å; V119-Y133 PolarHBondContact O-N 2.92Å; V119-I135 HydrophobicContact CB-CD1 4.17Å; V119-I135 HydrophobicContact CB-CG1 4.41Å; V119-I135 HydrophobicContact CG1-CD1 4.27Å; V119-I135 HydrophobicContact CG1-CG1 3.99Å; V119-I379 HydrophobicContact CB-CD1 4.38Å; V119-I379 HydrophobicContact CG2-CD1 4.25Å; V119-F386 HydrophobicContact CG1-CD2 4.11Å; V119-F386 HydrophobicContact CG1-CE1 4.15Å; V119-F386 HydrophobicContact CG1-CE2 3.57Å; V119-F386 HydrophobicContact CG1-CZ 3.59Å
120L93.9Very high85.7Confident0 Ų023.1 Ų23.10%013%0.129CC..EExtended strand (participates in β ladder)trans-83.4137.3165.6-71177.3000109.6L110 E111 I130 W131 M132 F144 L154 F163 W177L110-L120 VanDerWaalsContact CA-O 3.32Å; L110-L120 WeakPolarHBondContact CA-O 3.46Å; E111-L120 PolarHBondContact N-O 3.2Å; E111-L120 PolarHBondContact O-N 3.03Å; L120-I130 HydrophobicContact CB-CG2 4.4Å; L120-I130 HydrophobicContact CD2-CG2 3.99Å; L120-W131 CarbonylContact C-O 3.56Å; L120-W131 VanDerWaalsContact CA-O 3.3Å; L120-W131 WeakPolarHBondContact CA-O 3.29Å; L120-M132 HydrophobicContact CD2-CB 3.9Å; L120-M132 HydrophobicContact CD2-CG 4.17Å; L120-F144 HydrophobicContact CD2-CE2 4.27Å; L120-L154 HydrophobicContact CB-CD1 4.05Å; L120-F163 HydrophobicContact CD1-CB 3.79Å; L120-F163 HydrophobicContact CD1-CD1 3.8Å; L120-F163 HydrophobicContact CD1-CD2 3.52Å; L120-F163 HydrophobicContact CD1-CE1 4.2Å; L120-F163 HydrophobicContact CD1-CE2 3.96Å; L120-F163 HydrophobicContact CD1-CG 3.43Å; L120-F163 VanDerWaalsContact CD1-CG 3.43Å; L120-F163 HydrophobicContact CD1-CZ 4.28Å; L120-F163 HydrophobicContact CD2-CE1 4.31Å; L120-F163 HydrophobicContact CD2-CZ 4.36Å; L120-W177 HydrophobicContact CD1-CH2 3.69Å; L120-W177 HydrophobicContact CD1-CZ3 3.82Å; L120-W177 HydrophobicContact CD2-CZ3 3.83Å; L120-W177 HydrophobicContact CG-CH2 4.07Å; L120-W177 HydrophobicContact CG-CZ3 3.88Å
121V92.6Very high85.5Confident1 Ų124.3 Ų24.31%0.00613%0.133CC..EExtended strand (participates in β ladder)trans-135.8136.4-174.1-174.20000109.2F95 L108 L110 V119 W131 Y133 F386F95-V121 HydrophobicContact CE1-CG1 4.17Å; F95-V121 HydrophobicContact CZ-CG1 3.89Å; L108-V121 HydrophobicContact CD1-CG1 3.77Å; L108-V121 HydrophobicContact CD2-CG1 4.09Å; L108-V121 HydrophobicContact CG-CG1 4.09Å; L110-V121 HydrophobicContact CD2-CB 4.21Å; L110-V121 HydrophobicContact CD2-CG1 4.09Å; L110-V121 HydrophobicContact CD2-CG2 3.74Å; V119-V121 HydrophobicContact CG1-CG2 4.1Å; V119-V121 HydrophobicContact CG2-CG2 4.36Å; V121-W131 PolarHBondContact N-O 2.96Å; V121-W131 PolarHBondContact O-N 3.06Å; V121-Y133 HydrophobicContact CB-CD2 4.19Å; V121-Y133 HydrophobicContact CB-CE2 4.13Å; V121-Y133 HydrophobicContact CG2-CD2 3.62Å; V121-Y133 HydrophobicContact CG2-CE2 3.99Å; V121-F386 HydrophobicContact CG2-CD1 3.99Å; V121-F386 HydrophobicContact CG2-CE1 3.99Å
122S91.5Very high85.4Confident2 Ų224.9 Ų24.91%0.01414%0.136CC..EExtended strand (participates in β ladder)trans-148.9152.6169.4-175.50000110.1L108 V109 A129 V151L108-S122 CarbonylContact C-O 3.59Å; L108-S122 WeakPolarHBondContact CA-O 3.42Å; V109-S122 PolarHBondContact N-O 3.19Å; V109-S122 PolarHBondContact O-N 2.66Å; V109-S122 VanDerWaalsContact O-N 3.08Å; S122-A129 PolarHBondContact OG-O 2.85Å; S122-V151 WeakPolarHBondContact OG-CB 3.19Å
123G85.3Confident85.3Confident8 Ų825 Ų258%0.08214%0.135CC..  trans106.2-154.9-177.600000113.1G125G123-G125 PolarHBondContact O-N 2.97Å
124G65.7Low85.3Confident4 Ų426 Ų264%0.04114%0.139CC..THydrogen-bonded Turntrans67.927.8173.800000115G106 H126G106-G124 PolarHBondContact O-N 3.35Å; G124-H126 VanDerWaalsContact C-N 3.27Å; G124-H126 PolarHBondContact O-CD2 3.24Å; G124-H126 PolarHBondContact O-N 3.01Å
125G61.7Low85.4Confident9 Ų922.4 Ų22.49%0.09312%0.12CC..THydrogen-bonded Turntrans78.9-1.4178.100000115.8I103 M105 G123 G127I103-G125 WeakPolarHBondContact CD1-O 3.37Å; I103-G125 WeakPolarHBondContact CG2-O 3.37Å; M105-G125 WeakPolarHBondContact SD-CA 3.36Å; G123-G125 PolarHBondContact O-N 2.97Å; G125-G127 VanDerWaalsContact C-N 3.29Å; G125-G127 PolarHBondContact O-N 3.34Å
126H61.8Low85.3Confident47 Ų4718.5 Ų18.522%0.21810%0.1CC..SBendtrans-89.921.3-178.4-57-73.4000114.4F95 G124 W131F95-H126 AromaticContact CG-NE2 3.93Å; G124-H126 VanDerWaalsContact C-N 3.27Å; G124-H126 PolarHBondContact O-CD2 3.24Å; G124-H126 PolarHBondContact O-N 3.01Å; H126-W131 HydrophobicContact CB-CH2 3.29Å; H126-W131 HydrophobicContact CB-CZ2 3.66Å; H126-W131 HydrophobicContact CB-CZ3 4.01Å; H126-W131 AromaticContact CD2-CH2 3.62Å; H126-W131 AromaticContact CD2-CZ3 3.69Å; H126-W131 AromaticContact CG-CH2 3.3Å; H126-W131 AromaticContact CG-CZ3 3.86Å; H126-W131 AromaticContact ND1-CH2 3.78Å
127G72.4Confident85.2Confident25 Ų2518.9 Ų18.926%0.25811%0.106SC..  trans83.1-150.9179.900000114.1G125G125-G127 VanDerWaalsContact C-N 3.29Å; G125-G127 PolarHBondContact O-N 3.34Å
128F85.3Confident85Confident94 Ų9424.3 Ų24.341%0.41213%0.126SC..SBendtrans-105.810.7-170.6-45.2-42.9000113.9H147 Q148 S149F128-H147 HydrophobicContact CB-CB 4.38Å; F128-H147 WeakPolarHBondContact CB-O 3.35Å; F128-Q148 VanDerWaalsContact CD2-C 3.43Å; F128-Q148 WeakPolarHBondContact CE2-O 3.3Å; F128-S149 WeakPolarHBondContact CB-O 3.41Å; F128-S149 WeakPolarHBondContact CD1-O 3.38Å; F128-S149 WeakPolarHBondContact CG-O 3.49Å
129A89.4Confident84.7Confident17 Ų1729.2 Ų29.214%0.1415%0.146CC..  trans-79.6145.2179.800000111.4S122 T143 F144 E145S122-A129 PolarHBondContact OG-O 2.85Å; A129-T143 HydrophobicContact CB-CG2 4.16Å; A129-F144 WeakPolarHBondContact CA-O 3.28Å; A129-E145 HydrophobicContact CB-CG 4.02Å
130I92.3Very high84.5Confident1 Ų133.8 Ų33.81%0.00517%0.166CC..EExtended strand (participates in β ladder)trans-101.5131.2174.7-57.1164.6000108L120 T143 F144 V151 L154 F163 S165 W175L120-I130 HydrophobicContact CB-CG2 4.4Å; L120-I130 HydrophobicContact CD2-CG2 3.99Å; I130-T143 CarbonylContact O-C 3.56Å; I130-T143 WeakPolarHBondContact O-CA 3.39Å; I130-F144 HydrophobicContact CB-CB 4.37Å; I130-F144 PolarHBondContact N-O 3.08Å; I130-F144 PolarHBondContact O-N 3.47Å; I130-V151 HydrophobicContact CD1-CG2 4.1Å; I130-V151 HydrophobicContact CG1-CG2 3.94Å; I130-L154 HydrophobicContact CD1-CD2 3.92Å; I130-L154 HydrophobicContact CG1-CD2 4.31Å; I130-L154 HydrophobicContact CG2-CD1 4.47Å; I130-L154 HydrophobicContact CG2-CD2 4.06Å; I130-F163 HydrophobicContact CD1-CE2 4.07Å; I130-F163 HydrophobicContact CG2-CE2 4.21Å; I130-F163 HydrophobicContact CG2-CZ 4.41Å; I130-S165 VanDerWaalsContact CD1-CB 3.47Å; I130-S165 WeakPolarHBondContact CD1-OG 3.29Å; I130-W175 HydrophobicContact CD1-CZ2 4.48Å
131W91.2Very high84.3Confident24 Ų2437.3 Ų37.39%0.09119%0.188CC..EExtended strand (participates in β ladder)trans-116.1138.2-176-62.8-17.7000111.3F95 L120 V121 H126 Y133 K140 T143F95-W131 HydrophobicContact CD1-CZ3 4.34Å; L120-W131 CarbonylContact C-O 3.56Å; L120-W131 VanDerWaalsContact CA-O 3.3Å; L120-W131 WeakPolarHBondContact CA-O 3.29Å; V121-W131 PolarHBondContact N-O 2.96Å; V121-W131 PolarHBondContact O-N 3.06Å; H126-W131 HydrophobicContact CB-CH2 3.29Å; H126-W131 HydrophobicContact CB-CZ2 3.66Å; H126-W131 HydrophobicContact CB-CZ3 4.01Å; H126-W131 AromaticContact CD2-CH2 3.62Å; H126-W131 AromaticContact CD2-CZ3 3.69Å; H126-W131 AromaticContact CG-CH2 3.3Å; H126-W131 AromaticContact CG-CZ3 3.86Å; H126-W131 AromaticContact ND1-CH2 3.78Å; W131-Y133 HydrophobicContact CB-CD2 4.17Å; W131-Y133 HydrophobicContact CB-CE2 3.57Å; W131-Y133 HydrophobicContact CD2-CE2 4.35Å; W131-Y133 AromaticContact CE3-CE2 3.83Å; W131-Y133 HydrophobicContact CE3-CE2 3.83Å; W131-Y133 AromaticContact CE3-CZ 3.92Å; W131-Y133 HydrophobicContact CG-CE2 4.34Å; W131-Y133 WeakPolarHBondContact CZ3-OH 3.2Å; W131-K140 HydrophobicContact CB-CD 4.13Å; W131-K140 HydrophobicContact CD2-CD 4.08Å; W131-K140 HydrophobicContact CG-CD 3.86Å; W131-T143 VanDerWaalsContact CD1-OG1 3.27Å
132M92.4Very high84.2Confident15 Ų1541.7 Ų41.77%0.07420%0.204CC..EExtended strand (participates in β ladder)trans-106.9115.9173.3-169.7179.477.200109.8H118 L120 V141 R142 F144 W177H118-M132 HydrophobicContact CB-CG 4.06Å; H118-M132 HydrophobicContact CB-SD 4.47Å; L120-M132 HydrophobicContact CD2-CB 3.9Å; L120-M132 HydrophobicContact CD2-CG 4.17Å; M132-V141 HydrophobicContact CE-CB 3.8Å; M132-V141 HydrophobicContact CE-CG1 3.82Å; M132-V141 HydrophobicContact CE-CG2 4.5Å; M132-V141 PolarHBondContact O-N 3.34Å; M132-R142 HydrophobicContact CB-CB 4.25Å; M132-R142 HydrophobicContact CE-CB 4.32Å; M132-R142 HydrophobicContact CE-CG 4.07Å; M132-R142 PolarHBondContact N-O 3.23Å; M132-R142 PolarHBondContact O-N 2.92Å; M132-F144 HydrophobicContact CB-CE2 4.23Å; M132-W177 HydrophobicContact SD-CE3 3.65Å; M132-W177 HydrophobicContact SD-CZ3 3.87Å
133Y91.2Very high84.1Confident12 Ų1243.3 Ų43.35%0.04721%0.214CC..EExtended strand (participates in β ladder)trans-102.1139175.1-70.2-94.7000110.7F93 H118 V119 V121 W131 K139 K140 F386F93-Y133 HydrophobicContact CD1-CD1 4.39Å; F93-Y133 HydrophobicContact CD1-CE1 4.2Å; F93-Y133 AromaticContact CE1-CD1 3.87Å; F93-Y133 HydrophobicContact CE1-CD1 3.87Å; F93-Y133 AromaticContact CE1-CE1 3.34Å; F93-Y133 HydrophobicContact CE1-CE1 3.34Å; F93-Y133 AromaticContact CE1-CZ 3.87Å; F93-Y133 HydrophobicContact CE2-CD1 4.02Å; F93-Y133 HydrophobicContact CE2-CE1 4.08Å; F93-Y133 AromaticContact CZ-CD1 3.69Å; F93-Y133 HydrophobicContact CZ-CD1 3.69Å; F93-Y133 AromaticContact CZ-CE1 3.29Å; F93-Y133 HydrophobicContact CZ-CE1 3.29Å; H118-Y133 CarbonylContact C-O 3.57Å; H118-Y133 WeakPolarHBondContact CA-O 3.22Å; H118-Y133 WeakPolarHBondContact CB-O 3.38Å; V119-Y133 PolarHBondContact N-O 3.14Å; V119-Y133 PolarHBondContact O-N 2.92Å; V121-Y133 HydrophobicContact CB-CD2 4.19Å; V121-Y133 HydrophobicContact CB-CE2 4.13Å; V121-Y133 HydrophobicContact CG2-CD2 3.62Å; V121-Y133 HydrophobicContact CG2-CE2 3.99Å; W131-Y133 HydrophobicContact CB-CD2 4.17Å; W131-Y133 HydrophobicContact CB-CE2 3.57Å; W131-Y133 HydrophobicContact CD2-CE2 4.35Å; W131-Y133 AromaticContact CE3-CE2 3.83Å; W131-Y133 HydrophobicContact CE3-CE2 3.83Å; W131-Y133 AromaticContact CE3-CZ 3.92Å; W131-Y133 HydrophobicContact CG-CE2 4.34Å; W131-Y133 WeakPolarHBondContact CZ3-OH 3.2Å; Y133-K139 WeakPolarHBondContact CA-O 3.29Å; Y133-K140 HydrophobicContact CD1-CB 4.02Å; Y133-K140 HydrophobicContact CE1-CB 3.64Å; Y133-K140 HydrophobicContact CE1-CG 4.29Å; Y133-F386 HydrophobicContact CD1-CE1 4.41Å; Y133-F386 HydrophobicContact CD2-CE1 4.03Å; Y133-F386 AromaticContact CG-CE1 3.97Å; Y133-F386 HydrophobicContact CG-CE1 3.97Å; Y133-F386 HydrophobicContact CG-CZ 4.11Å
134H91.2Very high84.4Confident31 Ų3143 Ų4314%0.14421%0.211CC..EExtended strand (participates in β ladder)trans-89.8113.6166.9-178.7-121.2000108.6Q117 H118 S137 R138 K139 V141Q117-H134 PolarHBondContact O-CD2 2.63Å; H118-H134 AromaticContact CD2-CD2 3.94Å; H118-H134 AromaticContact CE1-CD2 3.6Å; H118-H134 AromaticContact NE2-CD2 3.49Å; H118-H134 PolarHBondContact NE2-CD2 3.45Å; H118-H134 AromaticContact NE2-CG 3.93Å; H134-S137 WeakPolarHBondContact ND1-CB 3.3Å; H134-S137 PolarHBondContact ND1-OG 2.87Å; H134-R138 PolarHBondContact O-N 3.12Å; H134-K139 PolarHBondContact N-O 2.84Å; H134-K139 PolarHBondContact O-N 3.47Å; H134-V141 HydrophobicContact CB-CG2 3.55Å
135I88.8Confident85.5Confident2 Ų249.4 Ų49.41%0.0124%0.239CC..THydrogen-bonded Turntrans-62.3-50.6-169.6-62.9164.5000111.5L10 V91 Q117 V119 S137 R138 I379 V388L10-I135 HydrophobicContact CD1-CG2 4.38Å; L10-I135 HydrophobicContact CD2-CD1 4.43Å; L10-I135 HydrophobicContact CD2-CG2 4.27Å; V91-I135 HydrophobicContact CB-CG2 4.21Å; V91-I135 HydrophobicContact CG1-CG2 4.4Å; V91-I135 HydrophobicContact CG2-CG2 4.01Å; Q117-I135 PolarHBondContact O-N 3.02Å; V119-I135 HydrophobicContact CB-CD1 4.17Å; V119-I135 HydrophobicContact CB-CG1 4.41Å; V119-I135 HydrophobicContact CG1-CD1 4.27Å; V119-I135 HydrophobicContact CG1-CG1 3.99Å; I135-S137 PolarHBondContact O-N 2.94Å; I135-R138 PolarHBondContact O-N 3.43Å; I135-I379 HydrophobicContact CD1-CD1 4.16Å; I135-V388 HydrophobicContact CD1-CG2 4.37Å; I135-V388 HydrophobicContact CG2-CG2 3.92Å
136P84.1Confident86.7Confident6 Ų651 Ų514%0.03926%0.256CS..THydrogen-bonded Turntrans-55.2-45.9-179.9-29.137.8000114L6 L7 L10 Q117L6-P136 WeakPolarHBondContact O-CB 3.44Å; L7-P136 VanDerWaalsContact C-CB 3.41Å; L7-P136 CarbonylContact O-C 3.57Å; L7-P136 WeakPolarHBondContact O-CB 3.37Å; L10-P136 HydrophobicContact CB-CG 3.99Å; L10-P136 VanDerWaalsContact N-CG 3.32Å; Q117-P136 WeakPolarHBondContact O-CD 3.4Å
137S83.9Confident88.1Confident40 Ų4049.4 Ų49.428%0.2825%0.248SC..THydrogen-bonded Turntrans-88.6-4.7-175.667.80000114.2H134 I135 K139H134-S137 WeakPolarHBondContact ND1-CB 3.3Å; H134-S137 PolarHBondContact ND1-OG 2.87Å; I135-S137 PolarHBondContact O-N 2.94Å; S137-K139 WeakPolarHBondContact O-CG 3.21Å; S137-K139 PolarHBondContact O-N 3.17Å
138R85.3Confident88.8Confident134 Ų13456 Ų5651%0.50627%0.273SS..THydrogen-bonded Turntrans49.553.3-176.3-54.4-176.4-168-172.20.3112.9V91 F93 H134 I135V91-R138 HydrophobicContact CG1-CG 4Å; F93-R138 HydrophobicContact CD2-CB 4.04Å; F93-R138 HydrophobicContact CE2-CB 4.23Å; F93-R138 WeakPolarHBondContact CE2-O 3.42Å; H134-R138 PolarHBondContact O-N 3.12Å; I135-R138 PolarHBondContact O-N 3.43Å
139K85.9Confident89Confident141 Ų14152.4 Ų52.461%0.61326%0.259SS*.EExtended strand (participates in β ladder)trans-137.6140.4-177-76.3175.5-175.5-178.50112.6Y133 H134 S137 V141Y133-K139 WeakPolarHBondContact CA-O 3.29Å; H134-K139 PolarHBondContact N-O 2.84Å; H134-K139 PolarHBondContact O-N 3.47Å; S137-K139 WeakPolarHBondContact O-CG 3.21Å; S137-K139 PolarHBondContact O-N 3.17Å; K139-V141 PolarHBondContact O-N 2.8Å
140K88.8Confident89Confident96 Ų9652.9 Ų52.942%0.41726%0.261SS..EExtended strand (participates in β ladder)trans-67.6123.1166-170.1162.765.2-177.60108.5W131 Y133W131-K140 HydrophobicContact CB-CD 4.13Å; W131-K140 HydrophobicContact CD2-CD 4.08Å; W131-K140 HydrophobicContact CG-CD 3.86Å; Y133-K140 HydrophobicContact CD1-CB 4.02Å; Y133-K140 HydrophobicContact CE1-CB 3.64Å; Y133-K140 HydrophobicContact CE1-CG 4.29Å
141V89.4Confident89.1Confident74 Ų7452.8 Ų52.845%0.44826%0.261SS..EExtended strand (participates in β ladder)trans-100.9-40.9-177.5-170.50000111M132 H134 K139M132-V141 HydrophobicContact CE-CB 3.8Å; M132-V141 HydrophobicContact CE-CG1 3.82Å; M132-V141 HydrophobicContact CE-CG2 4.5Å; M132-V141 PolarHBondContact O-N 3.34Å; H134-V141 HydrophobicContact CB-CG2 3.55Å; K139-V141 PolarHBondContact O-N 2.8Å
142R89.5Confident89.2Confident94 Ų9453.7 Ų53.736%0.35527%0.267SS..EExtended strand (participates in β ladder)trans-144.2157.3-179.6-66.7-173174.6-127.7-7.9111.1M132 F144 W177 T178M132-R142 HydrophobicContact CB-CB 4.25Å; M132-R142 HydrophobicContact CE-CB 4.32Å; M132-R142 HydrophobicContact CE-CG 4.07Å; M132-R142 PolarHBondContact N-O 3.23Å; M132-R142 PolarHBondContact O-N 2.92Å; R142-F144 HydrophobicContact CB-CE2 4.05Å; R142-F144 HydrophobicContact CB-CZ 4.16Å; R142-W177 WeakPolarHBondContact CD-O 3.43Å; R142-W177 PolarHBondContact NE-O 3.39Å; R142-W177 PolarHBondContact NH1-O 2.98Å; R142-T178 VanDerWaalsContact NH1-C 3.26Å; R142-T178 PolarHBondContact NH1-O 2.81Å
143T90.7Very high89.2Confident36 Ų3654.6 Ų54.622%0.22127%0.27CS..EExtended strand (participates in β ladder)trans-130.7137.4170.4-70.70000107.2A129 I130 W131 E145A129-T143 HydrophobicContact CB-CG2 4.16Å; I130-T143 CarbonylContact O-C 3.56Å; I130-T143 WeakPolarHBondContact O-CA 3.39Å; W131-T143 VanDerWaalsContact CD1-OG1 3.27Å; T143-E145 HydrophobicContact CG2-CG 3.91Å; T143-E145 WeakPolarHBondContact CG2-OE1 3.13Å
144F91.8Very high89.4Confident2 Ų254 Ų541%0.00927%0.268CS..EExtended strand (participates in β ladder)trans-121.1131.2178.1-54.4-91.7000108.1L120 A129 I130 M132 R142 F163 W175 Q179L120-F144 HydrophobicContact CD2-CE2 4.27Å; A129-F144 WeakPolarHBondContact CA-O 3.28Å; I130-F144 HydrophobicContact CB-CB 4.37Å; I130-F144 PolarHBondContact N-O 3.08Å; I130-F144 PolarHBondContact O-N 3.47Å; M132-F144 HydrophobicContact CB-CE2 4.23Å; R142-F144 HydrophobicContact CB-CE2 4.05Å; R142-F144 HydrophobicContact CB-CZ 4.16Å; F144-F163 HydrophobicContact CB-CZ 4.45Å; F144-F163 HydrophobicContact CD1-CE1 4.29Å; F144-F163 HydrophobicContact CD1-CZ 4.13Å; F144-F163 HydrophobicContact CD2-CE1 4.06Å; F144-F163 AromaticContact CD2-CZ 3.7Å; F144-F163 HydrophobicContact CD2-CZ 3.7Å; F144-F163 AromaticContact CE1-CE1 3.96Å; F144-F163 HydrophobicContact CE1-CE1 3.96Å; F144-F163 HydrophobicContact CE1-CZ 4.27Å; F144-F163 AromaticContact CE2-CE1 3.72Å; F144-F163 HydrophobicContact CE2-CE1 3.72Å; F144-F163 AromaticContact CE2-CZ 3.85Å; F144-F163 HydrophobicContact CE2-CZ 3.85Å; F144-F163 HydrophobicContact CG-CE1 4.34Å; F144-F163 AromaticContact CG-CZ 3.86Å; F144-F163 HydrophobicContact CG-CZ 3.86Å; F144-F163 AromaticContact CZ-CE1 3.67Å; F144-F163 HydrophobicContact CZ-CE1 3.67Å; F144-F163 HydrophobicContact CZ-CZ 4.14Å; F144-W175 HydrophobicContact CB-CD2 4.46Å; F144-W175 HydrophobicContact CB-CE3 3.95Å; F144-W175 HydrophobicContact CB-CH2 4.38Å; F144-W175 HydrophobicContact CB-CZ3 3.9Å; F144-W175 HydrophobicContact CD1-CE3 4.02Å; F144-W175 HydrophobicContact CG-CE3 4.37Å; F144-Q179 WeakPolarHBondContact CE1-O 3.38Å
145E88.6Confident89.6Confident138 Ų13856.9 Ų56.965%0.64528%0.278SS*.  trans-130.5138.2-172.4-65.4178.1-174.900109.7A129 T143 W175A129-E145 HydrophobicContact CB-CG 4.02Å; T143-E145 HydrophobicContact CG2-CG 3.91Å; T143-E145 WeakPolarHBondContact CG2-OE1 3.13Å; E145-W175 WeakPolarHBondContact O-CH2 3.29Å
146G86.7Confident89.8Confident43 Ų4357 Ų5744%0.44328%0.278SS..  trans164.1-29.2179.600000115.8
147H90.5Very high90.1Very high13 Ų1357.2 Ų57.26%0.0628%0.279CS..  trans-69146.4172.5-76.2-71.1000111.6F128 V151 S165 A167 T171F128-H147 HydrophobicContact CB-CB 4.38Å; F128-H147 WeakPolarHBondContact CB-O 3.35Å; H147-V151 HydrophobicContact CB-CG2 4.49Å; H147-S165 PolarHBondContact NE2-OG 3.38Å; H147-A167 HydrophobicContact CB-CB 4.34Å; H147-A167 WeakPolarHBondContact ND1-CB 3.27Å; H147-T171 PolarHBondContact ND1-OG1 3.14Å
148Q88.2Confident90.1Very high164 Ų16457.1 Ų57.177%0.76628%0.281SS*.SBendtrans-1083.6-180-62.3-174.7-6.400113.1F128F128-Q148 VanDerWaalsContact CD2-C 3.43Å; F128-Q148 WeakPolarHBondContact CE2-O 3.3Å
149S89.4Confident89.8Confident17 Ų1757.4 Ų57.412%0.11929%0.293CS..SBendtrans-146.2174.7173.381.80000110.5F128 V151 T168 D169F128-S149 WeakPolarHBondContact CB-O 3.41Å; F128-S149 WeakPolarHBondContact CD1-O 3.38Å; F128-S149 WeakPolarHBondContact CG-O 3.49Å; S149-V151 PolarHBondContact O-N 2.86Å; S149-T168 VanDerWaalsContact CB-OG1 3.28Å; S149-T168 WeakPolarHBondContact CB-OG1 3.27Å; S149-T168 PolarHBondContact OG-N 2.81Å; S149-T168 PolarHBondContact OG-OG1 3.13Å; S149-D169 PolarHBondContact OG-N 2.87Å; S149-D169 VanDerWaalsContact OG-N 3.15Å
150S90Very high89.6Confident27 Ų2751.6 Ų51.619%0.18927%0.273CS..  trans-58.5127.1-179-166.50000111.6A167 T168S150-A167 CarbonylContact O-C 3.56Å; S150-A167 VanDerWaalsContact O-CA 3.25Å; S150-A167 WeakPolarHBondContact O-CA 3.39Å; S150-A167 WeakPolarHBondContact O-CB 3.45Å; S150-T168 PolarHBondContact O-N 2.9Å
151V93.2Very high89.4Confident0 Ų053.5 Ų53.50%028%0.283CS..EExtended strand (participates in β ladder)trans-61.7138162.8-178.50000108.3S122 I130 H147 S149 F153 L154 C166S122-V151 WeakPolarHBondContact OG-CB 3.19Å; I130-V151 HydrophobicContact CD1-CG2 4.1Å; I130-V151 HydrophobicContact CG1-CG2 3.94Å; H147-V151 HydrophobicContact CB-CG2 4.49Å; S149-V151 PolarHBondContact O-N 2.86Å; V151-F153 WeakPolarHBondContact CG1-O 3.35Å; V151-L154 HydrophobicContact CG1-CD2 3.97Å; V151-L154 HydrophobicContact CG1-CG 4.02Å; V151-C166 CarbonylContact C-O 3.6Å; V151-C166 WeakPolarHBondContact CA-O 3.45Å; V151-C166 WeakPolarHBondContact CG1-O 3.35Å
152I92.5Very high89.4Confident43 Ų4351.2 Ų51.222%0.22127%0.268CS..EExtended strand (participates in β ladder)trans-117.7-20.3177.264.8170000112.5C166 T168 L193I152-C166 HydrophobicContact CG1-CB 4.47Å; I152-C166 WeakPolarHBondContact CG1-O 3.19Å; I152-C166 PolarHBondContact N-O 3.44Å; I152-T168 HydrophobicContact CG2-CG2 3.44Å; I152-T168 VanDerWaalsContact CG2-CG2 3.44Å; I152-L193 HydrophobicContact CD1-CB 4.06Å; I152-L193 HydrophobicContact CD1-CD2 3.68Å; I152-L193 HydrophobicContact CD1-CG 3.64Å; I152-L193 HydrophobicContact CG1-CD2 4.29Å
153F94.1Very high89.6Confident34 Ų3446.7 Ų46.715%0.14925%0.251CS..EExtended strand (participates in β ladder)trans-144.7138.6-174.4-177.3-98.6000110.7V151 R155 L164 S165 C166 A196 V198V151-F153 WeakPolarHBondContact CG1-O 3.35Å; F153-R155 HydrophobicContact CD1-CB 4.4Å; F153-R155 HydrophobicContact CE1-CB 3.49Å; F153-R155 VanDerWaalsContact CE1-CB 3.49Å; F153-R155 HydrophobicContact CE1-CG 4.33Å; F153-R155 HydrophobicContact CZ-CB 3.78Å; F153-R155 HydrophobicContact CZ-CG 4.28Å; F153-L164 HydrophobicContact CD1-CD2 4.22Å; F153-L164 HydrophobicContact CE1-CD2 4.25Å; F153-S165 WeakPolarHBondContact O-CA 3.45Å; F153-C166 HydrophobicContact CB-CB 4.12Å; F153-C166 PolarHBondContact N-O 3.26Å; F153-C166 PolarHBondContact O-N 3.29Å; F153-A196 HydrophobicContact CB-CB 3.96Å; F153-A196 HydrophobicContact CD1-CB 3.85Å; F153-A196 HydrophobicContact CD2-CB 4.12Å; F153-A196 WeakPolarHBondContact CD2-O 3.28Å; F153-A196 HydrophobicContact CE1-CB 4.33Å; F153-A196 WeakPolarHBondContact CE2-O 3.46Å; F153-A196 HydrophobicContact CG-CB 3.72Å; F153-V198 HydrophobicContact CE1-CG2 3.93Å; F153-V198 HydrophobicContact CZ-CG2 4.33Å
154L95.2Very high89.8Confident0 Ų045 Ų450%024%0.24CC..EExtended strand (participates in β ladder)trans-134.4135.5175.7-70.3171.3000108.5V109 E111 L120 I130 V151 K370V109-L154 HydrophobicContact CB-CD1 4.4Å; V109-L154 HydrophobicContact CG1-CB 4.21Å; V109-L154 HydrophobicContact CG1-CD1 4.06Å; V109-L154 HydrophobicContact CG1-CG 3.98Å; E111-L154 HydrophobicContact CB-CB 3.72Å; L120-L154 HydrophobicContact CB-CD1 4.05Å; I130-L154 HydrophobicContact CD1-CD2 3.92Å; I130-L154 HydrophobicContact CG1-CD2 4.31Å; I130-L154 HydrophobicContact CG2-CD1 4.47Å; I130-L154 HydrophobicContact CG2-CD2 4.06Å; V151-L154 HydrophobicContact CG1-CD2 3.97Å; V151-L154 HydrophobicContact CG1-CG 4.02Å; L154-K370 PolarHBondContact O-NZ 3.33Å
155R94.2Very high90Very high90 Ų9044.9 Ų44.934%0.3424%0.24SC..EExtended strand (participates in β ladder)trans-148.6129.4177.9-173.146.6154.4-169.4-4.8111.5E111 F153 I157 F163 L164 V198E111-R155 WeakPolarHBondContact OE1-CA 3.43Å; E111-R155 WeakPolarHBondContact OE1-CD 3.43Å; E111-R155 IonicContact OE1-CZ 3.44Å; E111-R155 IonicContact OE1-NE 3.33Å; E111-R155 IonicContact OE1-NH1 2.73Å; E111-R155 PolarHBondContact OE1-NH1 2.97Å; F153-R155 HydrophobicContact CD1-CB 4.4Å; F153-R155 HydrophobicContact CE1-CB 3.49Å; F153-R155 VanDerWaalsContact CE1-CB 3.49Å; F153-R155 HydrophobicContact CE1-CG 4.33Å; F153-R155 HydrophobicContact CZ-CB 3.78Å; F153-R155 HydrophobicContact CZ-CG 4.28Å; R155-I157 HydrophobicContact CG-CG2 4.14Å; R155-F163 CarbonylContact O-C 3.6Å; R155-F163 WeakPolarHBondContact O-CA 3.18Å; R155-F163 WeakPolarHBondContact O-CB 3.49Å; R155-L164 PolarHBondContact N-O 2.89Å; R155-L164 PolarHBondContact O-N 3.47Å; R155-V198 HydrophobicContact CB-CG2 4.23Å; R155-V198 HydrophobicContact CG-CB 3.99Å; R155-V198 HydrophobicContact CG-CG2 3.96Å
156T92.7Very high90.3Very high4 Ų438.3 Ų38.33%0.02521%0.209CC..EExtended strand (participates in β ladder)trans-71.6139.3166.956.50000110.1E111 L114 W177E111-T156 HydrophobicContact CG-CG2 4.11Å; E111-T156 PolarHBondContact OE1-N 2.87Å; L114-T156 WeakPolarHBondContact CD2-OG1 3.24Å; T156-W177 HydrophobicContact CG2-CH2 3.82Å; T156-W177 HydrophobicContact CG2-CZ2 3.69Å
157I91.3Very high90.6Very high12 Ų1236.3 Ų36.36%0.06219%0.188CC..EExtended strand (participates in β ladder)trans-140.6175.2179.959161.1000111.6R155 G160 Q161 M162 L164 I174 V198 E202R155-I157 HydrophobicContact CG-CG2 4.14Å; I157-G160 WeakPolarHBondContact O-CA 3.37Å; I157-G160 PolarHBondContact O-N 2.92Å; I157-G160 VanDerWaalsContact O-N 3.16Å; I157-Q161 PolarHBondContact O-N 2.86Å; I157-M162 HydrophobicContact CG1-CB 3.98Å; I157-M162 PolarHBondContact N-O 3.43Å; I157-M162 CarbonylContact O-C 3.57Å; I157-M162 PolarHBondContact O-N 2.94Å; I157-L164 HydrophobicContact CD1-CB 3.93Å; I157-L164 HydrophobicContact CD1-CD1 4.33Å; I157-L164 HydrophobicContact CG1-CB 4.24Å; I157-L164 HydrophobicContact CG2-CB 4.44Å; I157-I174 HydrophobicContact CD1-CG2 4.24Å; I157-V198 HydrophobicContact CG2-CG1 4.05Å; I157-E202 VanDerWaalsContact CA-OE1 3.26Å; I157-E202 WeakPolarHBondContact CA-OE1 3.36Å
158A83Confident90.7Very high38 Ų3837.3 Ų37.331%0.31420%0.195SC..THydrogen-bonded Turntrans57.755.5-176.900000112.4G160 Q161 M162 E202A158-G160 PolarHBondContact O-N 2.76Å; A158-G160 VanDerWaalsContact O-N 3.1Å; A158-Q161 HydrophobicContact CB-CB 4.42Å; A158-Q161 VanDerWaalsContact O-CB 3.26Å; A158-Q161 WeakPolarHBondContact O-CB 3.48Å; A158-Q161 VanDerWaalsContact O-CG 3.32Å; A158-Q161 WeakPolarHBondContact O-CG 3.49Å; A158-Q161 PolarHBondContact O-N 2.88Å; A158-M162 HydrophobicContact CB-CB 4.03Å; A158-M162 HydrophobicContact CB-CG 3.81Å; A158-E202 WeakPolarHBondContact CA-OE2 3.48Å; A158-E202 VanDerWaalsContact N-CD 3.29Å; A158-E202 PolarHBondContact N-OE1 2.95Å; A158-E202 PolarHBondContact N-OE2 3.43Å
159D80.2Confident90.8Very high140 Ų14031.7 Ų31.775%0.74917%0.17SC*.THydrogen-bonded Turntrans50.932.5-171.2-68.4-45.8000112.5L114 Q161 E202L114-D159 VanDerWaalsContact CD1-C 3.42Å; D159-Q161 VanDerWaalsContact C-N 3.33Å; D159-Q161 PolarHBondContact O-N 3.08Å; D159-E202 PolarHBondContact N-OE2 2.91Å
160G80.6Confident90.8Very high19 Ų1930.9 Ų30.920%0.19617%0.165CC..THydrogen-bonded Turntrans72.618.3-176.900000114.8I157 A158 M162 W177I157-G160 WeakPolarHBondContact O-CA 3.37Å; I157-G160 PolarHBondContact O-N 2.92Å; I157-G160 VanDerWaalsContact O-N 3.16Å; A158-G160 PolarHBondContact O-N 2.76Å; A158-G160 VanDerWaalsContact O-N 3.1Å; G160-M162 VanDerWaalsContact C-N 3.32Å; G160-W177 PolarHBondContact O-NE1 2.91Å
161Q84.9Confident90.9Very high135 Ų13530.2 Ų30.263%0.63116%0.16SC*.THydrogen-bonded Turntrans-80.1-15168.8-62.3-177.540.900113.2I157 A158 D159 W177I157-Q161 PolarHBondContact O-N 2.86Å; A158-Q161 HydrophobicContact CB-CB 4.42Å; A158-Q161 VanDerWaalsContact O-CB 3.26Å; A158-Q161 WeakPolarHBondContact O-CB 3.48Å; A158-Q161 VanDerWaalsContact O-CG 3.32Å; A158-Q161 WeakPolarHBondContact O-CG 3.49Å; A158-Q161 PolarHBondContact O-N 2.88Å; D159-Q161 VanDerWaalsContact C-N 3.33Å; D159-Q161 PolarHBondContact O-N 3.08Å; Q161-W177 PolarHBondContact O-NE1 3.19Å
162M90.3Very high90.9Very high26 Ų2630.2 Ų30.213%0.12816%0.16CC..EExtended strand (participates in β ladder)trans-139.1171-174.6-60.2-65.8-72.300110.3I157 A158 G160 I174 W175 S176 Q183I157-M162 HydrophobicContact CG1-CB 3.98Å; I157-M162 PolarHBondContact N-O 3.43Å; I157-M162 CarbonylContact O-C 3.57Å; I157-M162 PolarHBondContact O-N 2.94Å; A158-M162 HydrophobicContact CB-CB 4.03Å; A158-M162 HydrophobicContact CB-CG 3.81Å; G160-M162 VanDerWaalsContact C-N 3.32Å; M162-I174 HydrophobicContact CE-CG2 3.74Å; M162-W175 WeakPolarHBondContact CA-O 3.32Å; M162-W175 VanDerWaalsContact CE-O 3.25Å; M162-W175 WeakPolarHBondContact CE-O 3.46Å; M162-S176 WeakPolarHBondContact SD-CA 3.3Å; M162-S176 VanDerWaalsContact SD-CB 3.53Å; M162-Q183 HydrophobicContact CE-CG 4.34Å
163F93.7Very high91Very high0 Ų029 Ų290%015%0.154CC..EExtended strand (participates in β ladder)trans-139.2158.6162.172.5-91.7000111.9L120 I130 F144 R155 W175 W177L120-F163 HydrophobicContact CD1-CB 3.79Å; L120-F163 HydrophobicContact CD1-CD1 3.8Å; L120-F163 HydrophobicContact CD1-CD2 3.52Å; L120-F163 HydrophobicContact CD1-CE1 4.2Å; L120-F163 HydrophobicContact CD1-CE2 3.96Å; L120-F163 HydrophobicContact CD1-CG 3.43Å; L120-F163 VanDerWaalsContact CD1-CG 3.43Å; L120-F163 HydrophobicContact CD1-CZ 4.28Å; L120-F163 HydrophobicContact CD2-CE1 4.31Å; L120-F163 HydrophobicContact CD2-CZ 4.36Å; I130-F163 HydrophobicContact CD1-CE2 4.07Å; I130-F163 HydrophobicContact CG2-CE2 4.21Å; I130-F163 HydrophobicContact CG2-CZ 4.41Å; F144-F163 HydrophobicContact CB-CZ 4.45Å; F144-F163 HydrophobicContact CD1-CE1 4.29Å; F144-F163 HydrophobicContact CD1-CZ 4.13Å; F144-F163 HydrophobicContact CD2-CE1 4.06Å; F144-F163 AromaticContact CD2-CZ 3.7Å; F144-F163 HydrophobicContact CD2-CZ 3.7Å; F144-F163 AromaticContact CE1-CE1 3.96Å; F144-F163 HydrophobicContact CE1-CE1 3.96Å; F144-F163 HydrophobicContact CE1-CZ 4.27Å; F144-F163 AromaticContact CE2-CE1 3.72Å; F144-F163 HydrophobicContact CE2-CE1 3.72Å; F144-F163 AromaticContact CE2-CZ 3.85Å; F144-F163 HydrophobicContact CE2-CZ 3.85Å; F144-F163 HydrophobicContact CG-CE1 4.34Å; F144-F163 AromaticContact CG-CZ 3.86Å; F144-F163 HydrophobicContact CG-CZ 3.86Å; F144-F163 AromaticContact CZ-CE1 3.67Å; F144-F163 HydrophobicContact CZ-CE1 3.67Å; F144-F163 HydrophobicContact CZ-CZ 4.14Å; R155-F163 CarbonylContact O-C 3.6Å; R155-F163 WeakPolarHBondContact O-CA 3.18Å; R155-F163 WeakPolarHBondContact O-CB 3.49Å; F163-W175 HydrophobicContact CD1-CB 3.91Å; F163-W175 HydrophobicContact CD2-CB 4.23Å; F163-W175 AromaticContact CD2-CD1 3.68Å; F163-W175 HydrophobicContact CD2-CG 4.2Å; F163-W175 HydrophobicContact CE1-CB 3.49Å; F163-W175 VanDerWaalsContact CE1-CB 3.49Å; F163-W175 HydrophobicContact CE1-CG 4.09Å; F163-W175 HydrophobicContact CE2-CB 3.84Å; F163-W175 AromaticContact CE2-CD1 3.23Å; F163-W175 HydrophobicContact CE2-CD2 4.33Å; F163-W175 AromaticContact CE2-CG 3.56Å; F163-W175 HydrophobicContact CE2-CG 3.56Å; F163-W175 AromaticContact CE2-NE1 3.82Å; F163-W175 HydrophobicContact CG-CB 4.26Å; F163-W175 HydrophobicContact CZ-CB 3.45Å; F163-W175 VanDerWaalsContact CZ-CB 3.45Å; F163-W175 AromaticContact CZ-CD1 3.7Å; F163-W175 HydrophobicContact CZ-CD2 4.14Å; F163-W175 AromaticContact CZ-CG 3.5Å; F163-W175 HydrophobicContact CZ-CG 3.5Å; F163-W175 VanDerWaalsContact CZ-CG 3.5Å; F163-W175 PolarHBondContact N-O 3.01Å; F163-W175 PolarHBondContact O-N 3.4Å; F163-W177 HydrophobicContact CB-CH2 3.89Å; F163-W177 HydrophobicContact CB-CZ2 4Å; F163-W177 HydrophobicContact CD1-CD2 4.22Å; F163-W177 AromaticContact CD1-CE3 3.8Å; F163-W177 HydrophobicContact CD1-CE3 3.8Å; F163-W177 AromaticContact CD1-CH2 3.73Å; F163-W177 HydrophobicContact CD1-CH2 3.73Å; F163-W177 HydrophobicContact CD1-CZ2 4.14Å; F163-W177 AromaticContact CD1-CZ3 3.56Å; F163-W177 HydrophobicContact CD1-CZ3 3.56Å; F163-W177 HydrophobicContact CE1-CE3 4.14Å; F163-W177 HydrophobicContact CE1-CZ3 4.07Å; F163-W177 HydrophobicContact CG-CH2 4.13Å; F163-W177 HydrophobicContact CG-CZ3 4.35Å
164L94.7Very high90.9Very high0 Ų028.2 Ų28.20%015%0.151CC..EExtended strand (participates in β ladder)trans-119.1139.3179.1-179.6150.7000109.2F153 R155 I157 C166 V172 M173 I174 V198 L205 L219F153-L164 HydrophobicContact CD1-CD2 4.22Å; F153-L164 HydrophobicContact CE1-CD2 4.25Å; R155-L164 PolarHBondContact N-O 2.89Å; R155-L164 PolarHBondContact O-N 3.47Å; I157-L164 HydrophobicContact CD1-CB 3.93Å; I157-L164 HydrophobicContact CD1-CD1 4.33Å; I157-L164 HydrophobicContact CG1-CB 4.24Å; I157-L164 HydrophobicContact CG2-CB 4.44Å; L164-C166 VanDerWaalsContact CD2-SG 3.53Å; L164-V172 HydrophobicContact CD1-CG1 3.98Å; L164-V172 HydrophobicContact CD2-CG1 4.14Å; L164-V172 HydrophobicContact CG-CG1 3.98Å; L164-M173 WeakPolarHBondContact CA-O 3.48Å; L164-I174 HydrophobicContact CD1-CD1 4.43Å; L164-I174 HydrophobicContact CD1-CG1 4.11Å; L164-I174 HydrophobicContact CG-CG1 4.38Å; L164-V198 HydrophobicContact CD2-CG2 4.29Å; L164-L205 HydrophobicContact CD1-CD2 4.36Å; L164-L205 HydrophobicContact CD2-CD1 4.08Å; L164-L205 HydrophobicContact CD2-CD2 4.46Å; L164-L219 HydrophobicContact CD1-CD1 3.96Å; L164-L219 HydrophobicContact CD1-CD2 3.52Å; L164-L219 HydrophobicContact CD1-CG 4.42Å
165S95.1Very high90.8Very high0 Ų028.3 Ų28.30%015%0.151CC..EExtended strand (participates in β ladder)trans-130.8141.8174.959.50000111.2I130 H147 F153 V172 M173 W175I130-S165 VanDerWaalsContact CD1-CB 3.47Å; I130-S165 WeakPolarHBondContact CD1-OG 3.29Å; H147-S165 PolarHBondContact NE2-OG 3.38Å; F153-S165 WeakPolarHBondContact O-CA 3.45Å; S165-V172 CarbonylContact O-C 3.59Å; S165-V172 WeakPolarHBondContact O-CA 3.26Å; S165-M173 PolarHBondContact N-O 2.94Å; S165-M173 PolarHBondContact O-N 3.21Å; S165-W175 PolarHBondContact OG-NE1 2.79Å
166C94.8Very high90.6Very high0 Ų024.6 Ų24.60%014%0.139CC..EExtended strand (participates in β ladder)trans-121.7138.8174.4-46.20000109.9V151 I152 F153 L164 T171 V172 L193 A196V151-C166 CarbonylContact C-O 3.6Å; V151-C166 WeakPolarHBondContact CA-O 3.45Å; V151-C166 WeakPolarHBondContact CG1-O 3.35Å; I152-C166 HydrophobicContact CG1-CB 4.47Å; I152-C166 WeakPolarHBondContact CG1-O 3.19Å; I152-C166 PolarHBondContact N-O 3.44Å; F153-C166 HydrophobicContact CB-CB 4.12Å; F153-C166 PolarHBondContact N-O 3.26Å; F153-C166 PolarHBondContact O-N 3.29Å; L164-C166 VanDerWaalsContact CD2-SG 3.53Å; C166-T171 WeakPolarHBondContact CA-O 3.41Å; C166-V172 HydrophobicContact CB-CG2 4.3Å; C166-L193 HydrophobicContact CB-CD2 3.51Å; C166-A196 HydrophobicContact CB-CB 4.48Å
167A93.8Very high90.2Very high0 Ų026.4 Ų26.40%015%0.145CC..EExtended strand (participates in β ladder)trans-118.3163.1177.700000112.8H147 S150 D169 G170 T171H147-A167 HydrophobicContact CB-CB 4.34Å; H147-A167 WeakPolarHBondContact ND1-CB 3.27Å; S150-A167 CarbonylContact O-C 3.56Å; S150-A167 VanDerWaalsContact O-CA 3.25Å; S150-A167 WeakPolarHBondContact O-CA 3.39Å; S150-A167 WeakPolarHBondContact O-CB 3.45Å; A167-D169 PolarHBondContact O-N 2.87Å; A167-D169 VanDerWaalsContact O-N 3.1Å; A167-G170 PolarHBondContact O-N 2.87Å; A167-G170 VanDerWaalsContact O-N 3.11Å; A167-T171 PolarHBondContact N-O 3.24Å
168T92.2Very high89.6Confident35 Ų3530.7 Ų30.722%0.21517%0.172CC..THydrogen-bonded Turntrans-59.6-21.5-174.952.50000114.8S149 S150 I152 G170 R192 L193S149-T168 VanDerWaalsContact CB-OG1 3.28Å; S149-T168 WeakPolarHBondContact CB-OG1 3.27Å; S149-T168 PolarHBondContact OG-N 2.81Å; S149-T168 PolarHBondContact OG-OG1 3.13Å; S150-T168 PolarHBondContact O-N 2.9Å; I152-T168 HydrophobicContact CG2-CG2 3.44Å; I152-T168 VanDerWaalsContact CG2-CG2 3.44Å; T168-G170 PolarHBondContact O-N 2.8Å; T168-R192 WeakPolarHBondContact O-CA 3.45Å; T168-L193 PolarHBondContact O-N 2.86Å
169D90.9Very high89.5Confident45 Ų4533.5 Ų33.524%0.24118%0.178CC..THydrogen-bonded Turntrans-83.712.3178.481.8-36.8000113.9S149 A167 T171 R187S149-D169 PolarHBondContact OG-N 2.87Å; S149-D169 VanDerWaalsContact OG-N 3.15Å; A167-D169 PolarHBondContact O-N 2.87Å; A167-D169 VanDerWaalsContact O-N 3.1Å; D169-T171 PolarHBondContact O-N 3.13Å; D169-T171 VanDerWaalsContact OD1-CB 3.31Å; D169-T171 WeakPolarHBondContact OD1-CB 3.07Å; D169-T171 WeakPolarHBondContact OD1-CG2 3.44Å; D169-T171 PolarHBondContact OD1-N 2.85Å; D169-T171 PolarHBondContact OD1-OG1 3.4Å; D169-T171 WeakPolarHBondContact OD2-CG2 3.32Å; D169-R187 IonicContact OD2-NH2 3.42Å; D169-R187 PolarHBondContact OD2-NH2 2.95Å
170G89.4Confident89.2Confident1 Ų130.6 Ų30.61%0.0117%0.166CC..SBendtrans74.93.2-177.600000114.3A167 T168 P188A167-G170 PolarHBondContact O-N 2.87Å; A167-G170 VanDerWaalsContact O-N 3.11Å; T168-G170 PolarHBondContact O-N 2.8Å; G170-P188 WeakPolarHBondContact O-CD 3.28Å
171T92.8Very high89.1Confident12 Ų1235.7 Ų35.77%0.07419%0.189CC..  trans-74.6131.9173.6590000111.5H147 C166 A167 D169 R187H147-T171 PolarHBondContact ND1-OG1 3.14Å; C166-T171 WeakPolarHBondContact CA-O 3.41Å; A167-T171 PolarHBondContact N-O 3.24Å; D169-T171 PolarHBondContact O-N 3.13Å; D169-T171 VanDerWaalsContact OD1-CB 3.31Å; D169-T171 WeakPolarHBondContact OD1-CB 3.07Å; D169-T171 WeakPolarHBondContact OD1-CG2 3.44Å; D169-T171 PolarHBondContact OD1-N 2.85Å; D169-T171 PolarHBondContact OD1-OG1 3.4Å; D169-T171 WeakPolarHBondContact OD2-CG2 3.32Å; T171-R187 HydrophobicContact CG2-CG 4.2Å
172V93.3Very high89.1Confident0 Ų031.1 Ų31.10%017%0.171CC..EExtended strand (participates in β ladder)trans-116.4126172.4175.50000107.4L164 S165 C166 S185 L186 P188 L205L164-V172 HydrophobicContact CD1-CG1 3.98Å; L164-V172 HydrophobicContact CD2-CG1 4.14Å; L164-V172 HydrophobicContact CG-CG1 3.98Å; S165-V172 CarbonylContact O-C 3.59Å; S165-V172 WeakPolarHBondContact O-CA 3.26Å; C166-V172 HydrophobicContact CB-CG2 4.3Å; V172-S185 CarbonylContact O-C 3.55Å; V172-S185 WeakPolarHBondContact O-CA 3.5Å; V172-L186 HydrophobicContact CB-CB 4.18Å; V172-L186 PolarHBondContact N-O 3.4Å; V172-L186 PolarHBondContact O-N 3.36Å; V172-P188 HydrophobicContact CG2-CG 3.75Å; V172-L205 HydrophobicContact CB-CD2 4.32Å; V172-L205 HydrophobicContact CG1-CD2 3.66Å; V172-L205 HydrophobicContact CG2-CD2 3.77Å
173M93Very high88.9Confident19 Ų1934.8 Ų34.89%0.09419%0.188CC..EExtended strand (participates in β ladder)trans-123.1138.8-178.5-68.4-164.1-171.700111.1L164 S165 W175 C182L164-M173 WeakPolarHBondContact CA-O 3.48Å; S165-M173 PolarHBondContact N-O 2.94Å; S165-M173 PolarHBondContact O-N 3.21Å; M173-W175 HydrophobicContact CB-CZ2 3.81Å; M173-W175 HydrophobicContact CG-CZ2 4.31Å; M173-W175 HydrophobicContact SD-CH2 4.02Å; M173-W175 HydrophobicContact SD-CZ2 3.57Å; M173-W175 VanDerWaalsContact SD-CZ2 3.57Å; M173-C182 HydrophobicContact CB-CB 4.49Å; M173-C182 VanDerWaalsContact CB-SG 3.59Å; M173-C182 HydrophobicContact SD-CB 4.06Å
174I92.8Very high88.6Confident17 Ų1738.9 Ų38.99%0.08720%0.203CC..EExtended strand (participates in β ladder)trans-114.5127.5178.1-60.9175.1000108.9I157 M162 L164 Q183 R184 L219I157-I174 HydrophobicContact CD1-CG2 4.24Å; M162-I174 HydrophobicContact CE-CG2 3.74Å; L164-I174 HydrophobicContact CD1-CD1 4.43Å; L164-I174 HydrophobicContact CD1-CG1 4.11Å; L164-I174 HydrophobicContact CG-CG1 4.38Å; I174-Q183 PolarHBondContact O-N 3.25Å; I174-R184 HydrophobicContact CB-CB 4.32Å; I174-R184 PolarHBondContact N-O 3.28Å; I174-R184 PolarHBondContact O-N 2.98Å; I174-L219 HydrophobicContact CD1-CD2 4.21Å
175W92.9Very high88.3Confident1 Ų142.1 Ų42.10%0.00423%0.226CC..EExtended strand (participates in β ladder)trans-127.1143.6-168.6-5083.2000111.1I130 F144 E145 M162 F163 S165 M173 V180 C182I130-W175 HydrophobicContact CD1-CZ2 4.48Å; F144-W175 HydrophobicContact CB-CD2 4.46Å; F144-W175 HydrophobicContact CB-CE3 3.95Å; F144-W175 HydrophobicContact CB-CH2 4.38Å; F144-W175 HydrophobicContact CB-CZ3 3.9Å; F144-W175 HydrophobicContact CD1-CE3 4.02Å; F144-W175 HydrophobicContact CG-CE3 4.37Å; E145-W175 WeakPolarHBondContact O-CH2 3.29Å; M162-W175 WeakPolarHBondContact CA-O 3.32Å; M162-W175 VanDerWaalsContact CE-O 3.25Å; M162-W175 WeakPolarHBondContact CE-O 3.46Å; F163-W175 HydrophobicContact CD1-CB 3.91Å; F163-W175 HydrophobicContact CD2-CB 4.23Å; F163-W175 AromaticContact CD2-CD1 3.68Å; F163-W175 HydrophobicContact CD2-CG 4.2Å; F163-W175 HydrophobicContact CE1-CB 3.49Å; F163-W175 VanDerWaalsContact CE1-CB 3.49Å; F163-W175 HydrophobicContact CE1-CG 4.09Å; F163-W175 HydrophobicContact CE2-CB 3.84Å; F163-W175 AromaticContact CE2-CD1 3.23Å; F163-W175 HydrophobicContact CE2-CD2 4.33Å; F163-W175 AromaticContact CE2-CG 3.56Å; F163-W175 HydrophobicContact CE2-CG 3.56Å; F163-W175 AromaticContact CE2-NE1 3.82Å; F163-W175 HydrophobicContact CG-CB 4.26Å; F163-W175 HydrophobicContact CZ-CB 3.45Å; F163-W175 VanDerWaalsContact CZ-CB 3.45Å; F163-W175 AromaticContact CZ-CD1 3.7Å; F163-W175 HydrophobicContact CZ-CD2 4.14Å; F163-W175 AromaticContact CZ-CG 3.5Å; F163-W175 HydrophobicContact CZ-CG 3.5Å; F163-W175 VanDerWaalsContact CZ-CG 3.5Å; F163-W175 PolarHBondContact N-O 3.01Å; F163-W175 PolarHBondContact O-N 3.4Å; S165-W175 PolarHBondContact OG-NE1 2.79Å; M173-W175 HydrophobicContact CB-CZ2 3.81Å; M173-W175 HydrophobicContact CG-CZ2 4.31Å; M173-W175 HydrophobicContact SD-CH2 4.02Å; M173-W175 HydrophobicContact SD-CZ2 3.57Å; M173-W175 VanDerWaalsContact SD-CZ2 3.57Å; W175-V180 WeakPolarHBondContact CZ3-O 3.5Å; W175-C182 HydrophobicContact CD2-CB 4.14Å; W175-C182 HydrophobicContact CE3-CB 3.87Å; W175-C182 HydrophobicContact CH2-CB 3.91Å; W175-C182 HydrophobicContact CZ2-CB 4.17Å; W175-C182 HydrophobicContact CZ3-CB 3.75Å; W175-C182 VanDerWaalsContact CZ3-N 3.33Å
176S89.3Confident88Confident12 Ų1243.8 Ų43.88%0.08424%0.235CC..EExtended strand (participates in β ladder)trans-95.4139.4167.5-178.90000109.8M162 T178 Q179M162-S176 WeakPolarHBondContact SD-CA 3.3Å; M162-S176 VanDerWaalsContact SD-CB 3.53Å; S176-T178 PolarHBondContact O-N 3.08Å; S176-T178 PolarHBondContact OG-N 2.66Å; S176-T178 PolarHBondContact OG-OG1 2.92Å; S176-Q179 PolarHBondContact O-N 3.31Å
177W85.3Confident87.7Confident43 Ų4351.5 Ų51.516%0.16326%0.264CS..THydrogen-bonded Turntrans-53.6-27.1171.7-51.2111.9000113.3T113 L120 M132 R142 T156 G160 Q161 F163T113-W177 HydrophobicContact CG2-CH2 3.58Å; T113-W177 HydrophobicContact CG2-CZ2 4.04Å; T113-W177 HydrophobicContact CG2-CZ3 3.96Å; L120-W177 HydrophobicContact CD1-CH2 3.69Å; L120-W177 HydrophobicContact CD1-CZ3 3.82Å; L120-W177 HydrophobicContact CD2-CZ3 3.83Å; L120-W177 HydrophobicContact CG-CH2 4.07Å; L120-W177 HydrophobicContact CG-CZ3 3.88Å; M132-W177 HydrophobicContact SD-CE3 3.65Å; M132-W177 HydrophobicContact SD-CZ3 3.87Å; R142-W177 WeakPolarHBondContact CD-O 3.43Å; R142-W177 PolarHBondContact NE-O 3.39Å; R142-W177 PolarHBondContact NH1-O 2.98Å; T156-W177 HydrophobicContact CG2-CH2 3.82Å; T156-W177 HydrophobicContact CG2-CZ2 3.69Å; G160-W177 PolarHBondContact O-NE1 2.91Å; Q161-W177 PolarHBondContact O-NE1 3.19Å; F163-W177 HydrophobicContact CB-CH2 3.89Å; F163-W177 HydrophobicContact CB-CZ2 4Å; F163-W177 HydrophobicContact CD1-CD2 4.22Å; F163-W177 AromaticContact CD1-CE3 3.8Å; F163-W177 HydrophobicContact CD1-CE3 3.8Å; F163-W177 AromaticContact CD1-CH2 3.73Å; F163-W177 HydrophobicContact CD1-CH2 3.73Å; F163-W177 HydrophobicContact CD1-CZ2 4.14Å; F163-W177 AromaticContact CD1-CZ3 3.56Å; F163-W177 HydrophobicContact CD1-CZ3 3.56Å; F163-W177 HydrophobicContact CE1-CE3 4.14Å; F163-W177 HydrophobicContact CE1-CZ3 4.07Å; F163-W177 HydrophobicContact CG-CH2 4.13Å; F163-W177 HydrophobicContact CG-CZ3 4.35Å
178T79.4Confident87.2Confident101 Ų10152.3 Ų52.362%0.6227%0.269SS*.THydrogen-bonded Turntrans-80.2-31.8-175.464.80000113.7R142 S176R142-T178 VanDerWaalsContact NH1-C 3.26Å; R142-T178 PolarHBondContact NH1-O 2.81Å; S176-T178 PolarHBondContact O-N 3.08Å; S176-T178 PolarHBondContact OG-N 2.66Å; S176-T178 PolarHBondContact OG-OG1 2.92Å
179Q80.2Confident86.8Confident97 Ų9751.8 Ų51.845%0.45327%0.271SS..  trans-112.8138.3-171.8-68.9172.6-9.400110.5F144 S176F144-Q179 WeakPolarHBondContact CE1-O 3.38Å; S176-Q179 PolarHBondContact O-N 3.31Å
180V73.5Confident86.4Confident80 Ų8058.7 Ų58.749%0.48530%0.302SS..SBendtrans-74.7-31.7178.2179.30000111.4W175W175-V180 WeakPolarHBondContact CZ3-O 3.5Å
181N79.3Confident86.4Confident126 Ų12660 Ų6067%0.67432%0.315SS*.SBendtrans-78.8142.2-179.1-61.37.9000111.2Q183N181-Q183 PolarHBondContact O-N 3.08Å
182C84.8Confident86.4Confident39 Ų3966.5 Ų66.526%0.26434%0.338SS..  trans-56.1132.5167174.10000110.5M173 W175 R184M173-C182 HydrophobicContact CB-CB 4.49Å; M173-C182 VanDerWaalsContact CB-SG 3.59Å; M173-C182 HydrophobicContact SD-CB 4.06Å; W175-C182 HydrophobicContact CD2-CB 4.14Å; W175-C182 HydrophobicContact CE3-CB 3.87Å; W175-C182 HydrophobicContact CH2-CB 3.91Å; W175-C182 HydrophobicContact CZ2-CB 4.17Å; W175-C182 HydrophobicContact CZ3-CB 3.75Å; W175-C182 VanDerWaalsContact CZ3-N 3.33Å; C182-R184 PolarHBondContact SG-O 2.71Å
183Q85.1Confident86.4Confident103 Ų10366.6 Ų66.648%0.48134%0.338SS..SBendtrans-84.1-33.8177.7-71-163.6-15.400112.5M162 I174 N181M162-Q183 HydrophobicContact CE-CG 4.34Å; I174-Q183 PolarHBondContact O-N 3.25Å; N181-Q183 PolarHBondContact O-N 3.08Å
184R87.4Confident86.5Confident85 Ų8567.9 Ų67.932%0.32135%0.346SS..EExtended strand (participates in β ladder)trans-149122.4-179.2-173.1-177.4-176.3-176.94.3110.6I174 C182 L186 L219 S221I174-R184 HydrophobicContact CB-CB 4.32Å; I174-R184 PolarHBondContact N-O 3.28Å; I174-R184 PolarHBondContact O-N 2.98Å; C182-R184 PolarHBondContact SG-O 2.71Å; R184-L186 HydrophobicContact CG-CG 4.38Å; R184-L219 PolarHBondContact NH1-O 3.18Å; R184-S221 PolarHBondContact NH1-OG 2.83Å; R184-S221 PolarHBondContact NH2-OG 3.29Å
185S89.3Confident86.6Confident69 Ų6967.6 Ų67.648%0.48335%0.345SS..EExtended strand (participates in β ladder)trans-100.5143.1168.9-169.30000110V172V172-S185 CarbonylContact O-C 3.55Å; V172-S185 WeakPolarHBondContact O-CA 3.5Å
186L89.6Confident86.7Confident35 Ų3568 Ų6818%0.18335%0.349CS..EExtended strand (participates in β ladder)trans-136154.3179-68.3172.7000109.2V172 R184 T217V172-L186 HydrophobicContact CB-CB 4.18Å; V172-L186 PolarHBondContact N-O 3.4Å; V172-L186 PolarHBondContact O-N 3.36Å; R184-L186 HydrophobicContact CG-CG 4.38Å; L186-T217 HydrophobicContact CD1-CG2 4.33Å
187R88.5Confident87Confident162 Ų16268.4 Ų68.461%0.61135%0.351SS*.  trans-128.2105.8161.9-84.9-170.8165.4161.31.5108.1D169 T171 G189D169-R187 IonicContact OD2-NH2 3.42Å; D169-R187 PolarHBondContact OD2-NH2 2.95Å; T171-R187 HydrophobicContact CG2-CG 4.2Å; R187-G189 VanDerWaalsContact C-N 3.28Å; R187-G189 PolarHBondContact O-N 2.8Å
188P83.1Confident87.4Confident16 Ų1666.7 Ų66.710%0.10435%0.346CS..  trans-56.8-39.3176.8-31.940.1000113.6G170 V172 T207 F209 V215 T217G170-P188 WeakPolarHBondContact O-CD 3.28Å; V172-P188 HydrophobicContact CG2-CG 3.75Å; P188-T207 WeakPolarHBondContact CB-OG1 3.48Å; P188-T207 HydrophobicContact CG-CG2 4.16Å; P188-F209 HydrophobicContact CB-CE2 4.48Å; P188-F209 HydrophobicContact CB-CZ 4.33Å; P188-V215 HydrophobicContact CB-CB 4.24Å; P188-V215 HydrophobicContact CB-CG1 4.02Å; P188-T217 VanDerWaalsContact CB-OG1 3.28Å; P188-T217 WeakPolarHBondContact CB-OG1 3.49Å
189G82.8Confident88.1Confident25 Ų2562.1 Ų62.126%0.25832%0.318SS..SBendtrans-163.8179.4-179.800000111.7R187R187-G189 VanDerWaalsContact C-N 3.28Å; R187-G189 PolarHBondContact O-N 2.8Å
190E83.8Confident88.4Confident190 Ų19062.4 Ų62.489%0.88832%0.319SS*.SBendtrans-95.1127.7173.3-61.3-175.2158.700109.7
191G88.1Confident89.1Confident27 Ų2761.2 Ų61.228%0.27831%0.314SS..SBendtrans149.5176179.400000113.2E211G191-E211 WeakPolarHBondContact CA-OE1 3.49Å; G191-E211 VanDerWaalsContact CA-OE2 3.24Å; G191-E211 WeakPolarHBondContact CA-OE2 3.44Å
192R93Very high89.5Confident150 Ų15057.9 Ų57.957%0.56629%0.294SS*.  trans-82.3118171-179.7-178.7175.8-173.3-1.4109.6T168 L194 F209 A210 E211T168-R192 WeakPolarHBondContact O-CA 3.45Å; R192-L194 HydrophobicContact CG-CD2 4.18Å; R192-F209 WeakPolarHBondContact O-CA 3.46Å; R192-A210 HydrophobicContact CB-CB 4.02Å; R192-A210 PolarHBondContact O-N 3.47Å; R192-E211 PolarHBondContact N-OE1 3.39Å; R192-E211 PolarHBondContact N-OE2 2.91Å; R192-E211 VanDerWaalsContact N-OE2 3.12Å
193L94.4Very high89.5Confident1 Ų161.2 Ų61.21%0.00530%0.304CS..EExtended strand (participates in β ladder)trans-74.8135.7174.1-165.773.2000110.8I152 C166 T168 T207 G208 F209I152-L193 HydrophobicContact CD1-CB 4.06Å; I152-L193 HydrophobicContact CD1-CD2 3.68Å; I152-L193 HydrophobicContact CD1-CG 3.64Å; I152-L193 HydrophobicContact CG1-CD2 4.29Å; C166-L193 HydrophobicContact CB-CD2 3.51Å; T168-L193 PolarHBondContact O-N 2.86Å; L193-T207 VanDerWaalsContact CD1-CB 3.47Å; L193-T207 HydrophobicContact CD1-CG2 3.63Å; L193-T207 HydrophobicContact CD2-CG2 4.13Å; L193-G208 WeakPolarHBondContact CD1-O 3.37Å; L193-F209 HydrophobicContact CB-CE1 4.42Å; L193-F209 HydrophobicContact CD1-CD1 4.28Å; L193-F209 HydrophobicContact CD1-CD2 4.09Å; L193-F209 HydrophobicContact CD1-CE1 3.99Å; L193-F209 HydrophobicContact CD1-CE2 3.79Å; L193-F209 HydrophobicContact CD1-CG 4.33Å; L193-F209 HydrophobicContact CD1-CZ 3.73Å
194L94.1Very high89.7Confident47 Ų4760 Ų6025%0.24630%0.298CS..EExtended strand (participates in β ladder)trans-121.5-33.4179.9-62.7-178.3000113.2R192 G208 A210 P239R192-L194 HydrophobicContact CG-CD2 4.18Å; L194-G208 PolarHBondContact N-O 3.01Å; L194-A210 HydrophobicContact CD1-CB 3.84Å; L194-A210 HydrophobicContact CG-CB 4.15Å; L194-P239 HydrophobicContact CD1-CB 3.63Å
195S94.7Very high90Very high10 Ų1056 Ų567%0.0728%0.283CS..EExtended strand (participates in β ladder)trans-142.7157.6-178.6600000112G208 V240 T241S195-G208 PolarHBondContact N-O 3.22Å; S195-G208 VanDerWaalsContact N-O 3.1Å; S195-G208 PolarHBondContact O-N 3.17Å; S195-G208 WeakPolarHBondContact OG-CA 3.39Å; S195-V240 PolarHBondContact OG-O 3.47Å; S195-T241 WeakPolarHBondContact CB-O 3.36Å
196A95.8Very high90.3Very high11 Ų1152.8 Ų52.89%0.09126%0.26CS..EExtended strand (participates in β ladder)trans-152.6152.2174.500000111F153 C166 L205 L206 T207F153-A196 HydrophobicContact CB-CB 3.96Å; F153-A196 HydrophobicContact CD1-CB 3.85Å; F153-A196 HydrophobicContact CD2-CB 4.12Å; F153-A196 WeakPolarHBondContact CD2-O 3.28Å; F153-A196 HydrophobicContact CE1-CB 4.33Å; F153-A196 WeakPolarHBondContact CE2-O 3.46Å; F153-A196 HydrophobicContact CG-CB 3.72Å; C166-A196 HydrophobicContact CB-CB 4.48Å; A196-L205 HydrophobicContact CB-CD1 4.35Å; A196-L206 CarbonylContact C-O 3.59Å; A196-L206 VanDerWaalsContact CA-O 3.26Å; A196-L206 WeakPolarHBondContact CA-O 3.48Å; A196-T207 HydrophobicContact CB-CG2 4.14Å
197C94.9Very high90.6Very high19 Ų1951.1 Ų51.113%0.12825%0.251CS..EExtended strand (participates in β ladder)trans-146.8136175.2-171.40000109.2L206 L243C197-L206 PolarHBondContact N-O 3.27Å; C197-L206 PolarHBondContact O-N 2.7Å; C197-L243 HydrophobicContact CB-CB 3.89Å
198V94.1Very high90.9Very high8 Ų843.4 Ų43.45%0.04822%0.222CC..EExtended strand (participates in β ladder)trans-104133.9174.6176.60000108.3F153 R155 I157 L164 L205 L219F153-V198 HydrophobicContact CE1-CG2 3.93Å; F153-V198 HydrophobicContact CZ-CG2 4.33Å; R155-V198 HydrophobicContact CB-CG2 4.23Å; R155-V198 HydrophobicContact CG-CB 3.99Å; R155-V198 HydrophobicContact CG-CG2 3.96Å; I157-V198 HydrophobicContact CG2-CG1 4.05Å; L164-V198 HydrophobicContact CD2-CG2 4.29Å; V198-L205 HydrophobicContact CG2-CD1 3.57Å; V198-L219 HydrophobicContact CG1-CD1 4Å
199A92.8Very high91.6Very high4 Ų442.9 Ų42.93%0.03322%0.218CC..  trans-56.7143.7175.800000112S201 E202 F204 L245 D249A199-S201 PolarHBondContact O-N 2.84Å; A199-E202 WeakPolarHBondContact O-CA 3.17Å; A199-E202 PolarHBondContact O-N 3.03Å; A199-F204 HydrophobicContact CB-CB 4.2Å; A199-F204 WeakPolarHBondContact CB-O 3.17Å; A199-F204 PolarHBondContact N-O 2.81Å; A199-L245 HydrophobicContact CB-CD1 4Å; A199-D249 WeakPolarHBondContact CA-OD1 3.32Å; A199-D249 WeakPolarHBondContact CB-OD2 3.38Å
200H87.8Confident92.1Very high104 Ų10443.1 Ų43.148%0.48122%0.218SC..THydrogen-bonded Turntrans-61.1-29.1176.3-61.994.8000112.1E202 T246 D249H200-E202 PolarHBondContact O-N 3.14Å; H200-T246 PolarHBondContact CE1-O 2.85Å; H200-T246 VanDerWaalsContact CE1-O 3.31Å; H200-T246 PolarHBondContact ND1-O 3.01Å; H200-T246 VanDerWaalsContact ND1-O 3.11Å; H200-D249 WeakPolarHBondContact CB-OD1 3.35Å; H200-D249 IonicContact CG-OD1 2.72Å; H200-D249 VanDerWaalsContact N-CG 3.35Å; H200-D249 PolarHBondContact N-OD1 3.03Å; H200-D249 PolarHBondContact N-OD2 3.22Å; H200-D249 VanDerWaalsContact N-OD2 3.14Å; H200-D249 IonicContact ND1-OD1 3.03Å; H200-D249 PolarHBondContact ND1-OD1 2.6Å
201S87.4Confident92.6Very high54 Ų5437.8 Ų37.838%0.37819%0.193SC..THydrogen-bonded Turntrans-76.8-0.3170.759.70000114.9A199 K203 D249A199-S201 PolarHBondContact O-N 2.84Å; S201-K203 PolarHBondContact O-N 3.49Å; S201-D249 WeakPolarHBondContact CB-OD2 3.23Å; S201-D249 PolarHBondContact N-OD2 3.43Å; S201-D249 PolarHBondContact OG-OD2 3.47Å
202E87.7Confident92.9Very high57 Ų5738.2 Ų38.227%0.26619%0.191SC..SBendtrans55.62.2-179.1-57.4-171.1153.200116.7I157 A158 D159 A199 H200 L219I157-E202 VanDerWaalsContact CA-OE1 3.26Å; I157-E202 WeakPolarHBondContact CA-OE1 3.36Å; A158-E202 WeakPolarHBondContact CA-OE2 3.48Å; A158-E202 VanDerWaalsContact N-CD 3.29Å; A158-E202 PolarHBondContact N-OE1 2.95Å; A158-E202 PolarHBondContact N-OE2 3.43Å; D159-E202 PolarHBondContact N-OE2 2.91Å; A199-E202 WeakPolarHBondContact O-CA 3.17Å; A199-E202 PolarHBondContact O-N 3.03Å; H200-E202 PolarHBondContact O-N 3.14Å; E202-L219 WeakPolarHBondContact O-CD1 3.4Å
203K85.7Confident92.9Very high109 Ų10935.5 Ų35.547%0.47418%0.183SC..SBendtrans-72.8-28.3-178.8-72.3165.8-173.4174.50113.6S201 P218 L219S201-K203 PolarHBondContact O-N 3.49Å; K203-P218 CarbonylContact O-C 3.53Å; K203-P218 WeakPolarHBondContact O-CA 3.42Å; K203-L219 PolarHBondContact O-N 3.21Å
204F89.8Confident92.9Very high78 Ų7835.7 Ų35.734%0.34218%0.184SC..EExtended strand (participates in β ladder)trans-133.8143.7-169.5-51.3-71.2000112.2A199 L216 T217 P218A199-F204 HydrophobicContact CB-CB 4.2Å; A199-F204 WeakPolarHBondContact CB-O 3.17Å; A199-F204 PolarHBondContact N-O 2.81Å; F204-L216 HydrophobicContact CB-CD2 4.23Å; F204-L216 HydrophobicContact CD1-CD2 3.58Å; F204-L216 HydrophobicContact CE1-CD2 4.24Å; F204-L216 HydrophobicContact CG-CD2 4.1Å; F204-T217 WeakPolarHBondContact CA-O 3.43Å; F204-P218 HydrophobicContact CD1-CB 4.14Å; F204-P218 HydrophobicContact CE1-CB 4.25Å
205L93.6Very high92.9Very high0 Ų033.7 Ų33.70%017%0.174CC..EExtended strand (participates in β ladder)trans-111.2129.2166.7172.574000108.5L164 V172 A196 V198 T207 T217 L219L164-L205 HydrophobicContact CD1-CD2 4.36Å; L164-L205 HydrophobicContact CD2-CD1 4.08Å; L164-L205 HydrophobicContact CD2-CD2 4.46Å; V172-L205 HydrophobicContact CB-CD2 4.32Å; V172-L205 HydrophobicContact CG1-CD2 3.66Å; V172-L205 HydrophobicContact CG2-CD2 3.77Å; A196-L205 HydrophobicContact CB-CD1 4.35Å; V198-L205 HydrophobicContact CG2-CD1 3.57Å; L205-T207 HydrophobicContact CD1-CG2 4.49Å; L205-T207 HydrophobicContact CD2-CG2 3.93Å; L205-T207 HydrophobicContact CG-CG2 4.05Å; L205-T217 PolarHBondContact N-O 2.91Å; L205-T217 PolarHBondContact O-N 2.94Å; L205-L219 HydrophobicContact CB-CD1 4.16Å; L205-L219 HydrophobicContact CB-CD2 3.86Å; L205-L219 HydrophobicContact CB-CG 4.03Å
206L95.1Very high92.9Very high2 Ų234.4 Ų34.41%0.0118%0.177CC..EExtended strand (participates in β ladder)trans-98.9139.8166.3-70163.1000109.4A196 C197 I214 V215 L216 F233 L243 L245 L252 M266A196-L206 CarbonylContact C-O 3.59Å; A196-L206 VanDerWaalsContact CA-O 3.26Å; A196-L206 WeakPolarHBondContact CA-O 3.48Å; C197-L206 PolarHBondContact N-O 3.27Å; C197-L206 PolarHBondContact O-N 2.7Å; L206-I214 HydrophobicContact CD2-CG2 4.06Å; L206-V215 CarbonylContact C-O 3.51Å; L206-V215 WeakPolarHBondContact CA-O 3.35Å; L206-L216 HydrophobicContact CD2-CB 3.75Å; L206-L216 HydrophobicContact CD2-CD1 4.26Å; L206-L216 HydrophobicContact CD2-CG 3.95Å; L206-F233 HydrophobicContact CD2-CE2 4.29Å; L206-L243 HydrophobicContact CB-CD1 4.28Å; L206-L245 HydrophobicContact CD1-CD1 3.9Å; L206-L245 HydrophobicContact CD1-CD2 3.84Å; L206-L245 HydrophobicContact CD1-CG 3.93Å; L206-L252 HydrophobicContact CD1-CD1 3.6Å; L206-L252 HydrophobicContact CD1-CD2 3.78Å; L206-L252 HydrophobicContact CD1-CG 4.16Å; L206-L252 HydrophobicContact CD2-CD2 4.08Å; L206-M266 HydrophobicContact CD1-CE 3.95Å; L206-M266 HydrophobicContact CD1-SD 4.02Å; L206-M266 HydrophobicContact CD2-CE 4.28Å; L206-M266 HydrophobicContact CD2-SD 4.46Å; L206-M266 HydrophobicContact CG-CE 4.38Å
207T95.9Very high92.6Very high0 Ų034.5 Ų34.50%018%0.177CC..EExtended strand (participates in β ladder)trans-136.9121.7-176.231.40000110.4P188 L193 A196 L205 F209 I214 V215P188-T207 WeakPolarHBondContact CB-OG1 3.48Å; P188-T207 HydrophobicContact CG-CG2 4.16Å; L193-T207 VanDerWaalsContact CD1-CB 3.47Å; L193-T207 HydrophobicContact CD1-CG2 3.63Å; L193-T207 HydrophobicContact CD2-CG2 4.13Å; A196-T207 HydrophobicContact CB-CG2 4.14Å; L205-T207 HydrophobicContact CD1-CG2 4.49Å; L205-T207 HydrophobicContact CD2-CG2 3.93Å; L205-T207 HydrophobicContact CG-CG2 4.05Å; T207-F209 WeakPolarHBondContact O-CD2 3.37Å; T207-I214 CarbonylContact O-C 3.58Å; T207-I214 VanDerWaalsContact O-CA 3.31Å; T207-I214 WeakPolarHBondContact O-CA 3.3Å; T207-V215 PolarHBondContact N-O 2.88Å; T207-V215 PolarHBondContact O-N 3.07Å; T207-V215 PolarHBondContact OG1-O 2.97Å
208G95.4Very high92.3Very high0 Ų034.6 Ų34.60%018%0.177CC..EExtended strand (participates in β ladder)trans-102.8129.7-178.400000111.2L193 L194 S195L193-G208 WeakPolarHBondContact CD1-O 3.37Å; L194-G208 PolarHBondContact N-O 3.01Å; S195-G208 PolarHBondContact N-O 3.22Å; S195-G208 VanDerWaalsContact N-O 3.1Å; S195-G208 PolarHBondContact O-N 3.17Å; S195-G208 WeakPolarHBondContact OG-CA 3.39Å
209F95.9Very high91.8Very high5 Ų534.9 Ų34.92%0.02218%0.178CC..EExtended strand (participates in β ladder)trans-113156.2-168.7-76.2-92.7000111.9P188 R192 L193 T207 E211 K213 V215 V240P188-F209 HydrophobicContact CB-CE2 4.48Å; P188-F209 HydrophobicContact CB-CZ 4.33Å; R192-F209 WeakPolarHBondContact O-CA 3.46Å; L193-F209 HydrophobicContact CB-CE1 4.42Å; L193-F209 HydrophobicContact CD1-CD1 4.28Å; L193-F209 HydrophobicContact CD1-CD2 4.09Å; L193-F209 HydrophobicContact CD1-CE1 3.99Å; L193-F209 HydrophobicContact CD1-CE2 3.79Å; L193-F209 HydrophobicContact CD1-CG 4.33Å; L193-F209 HydrophobicContact CD1-CZ 3.73Å; T207-F209 WeakPolarHBondContact O-CD2 3.37Å; F209-E211 WeakPolarHBondContact CB-OE2 3.36Å; F209-E211 PolarHBondContact O-N 2.99Å; F209-K213 HydrophobicContact CB-CB 4.42Å; F209-K213 PolarHBondContact N-O 2.8Å; F209-V215 HydrophobicContact CD2-CG2 3.97Å; F209-V215 HydrophobicContact CE2-CB 4.06Å; F209-V215 HydrophobicContact CE2-CG2 3.67Å; F209-V240 PolarHBondContact O-N 2.98Å; F209-V240 VanDerWaalsContact O-N 3.12Å
210A94.9Very high90.7Very high29 Ų2939 Ų3924%0.2420%0.203CC..THydrogen-bonded Turntrans-63.9-26.9171.800000112.1R192 L194 C212R192-A210 HydrophobicContact CB-CB 4.02Å; R192-A210 PolarHBondContact O-N 3.47Å; L194-A210 HydrophobicContact CD1-CB 3.84Å; L194-A210 HydrophobicContact CG-CB 4.15Å; A210-C212 PolarHBondContact O-N 2.88Å
211E93.6Very high89.2Confident79 Ų7936.5 Ų36.537%0.36920%0.197SC..THydrogen-bonded Turntrans-80.733.9-178.9-59.374.5-168.900112.8G191 R192 F209 K213G191-E211 WeakPolarHBondContact CA-OE1 3.49Å; G191-E211 VanDerWaalsContact CA-OE2 3.24Å; G191-E211 WeakPolarHBondContact CA-OE2 3.44Å; R192-E211 PolarHBondContact N-OE1 3.39Å; R192-E211 PolarHBondContact N-OE2 2.91Å; R192-E211 VanDerWaalsContact N-OE2 3.12Å; F209-E211 WeakPolarHBondContact CB-OE2 3.36Å; F209-E211 PolarHBondContact O-N 2.99Å; E211-K213 WeakPolarHBondContact O-CG 3.42Å; E211-K213 PolarHBondContact O-N 2.87Å
212C94.5Very high87.6Confident36 Ų3639 Ų3924%0.24321%0.206CC..SBendtrans53.131.8176.7-44.10000115A210 A237 G238A210-C212 PolarHBondContact O-N 2.88Å; C212-A237 PolarHBondContact SG-O 3.05Å; C212-G238 WeakPolarHBondContact CA-O 3.38Å
213K93.7Very high85.8Confident93 Ų9342.1 Ų42.140%0.40423%0.231SC..  trans-124.9149.8-173.2-76.3162.3-172.3171.30112.5F209 E211 V232 F233F209-K213 HydrophobicContact CB-CB 4.42Å; F209-K213 PolarHBondContact N-O 2.8Å; E211-K213 WeakPolarHBondContact O-CG 3.42Å; E211-K213 PolarHBondContact O-N 2.87Å; K213-V232 HydrophobicContact CB-CG1 4.32Å; K213-V232 HydrophobicContact CD-CG1 4.22Å; K213-V232 HydrophobicContact CG-CG1 4.04Å; K213-F233 WeakPolarHBondContact CA-O 3.31Å
214I94.6Very high83.9Confident5 Ų544 Ų443%0.02625%0.247CC..EExtended strand (participates in β ladder)trans-118.5130.4166.1-51.4173.1000107.4L206 T207 V232 F233 V240 L243 L252 S254 M264L206-I214 HydrophobicContact CD2-CG2 4.06Å; T207-I214 CarbonylContact O-C 3.58Å; T207-I214 VanDerWaalsContact O-CA 3.31Å; T207-I214 WeakPolarHBondContact O-CA 3.3Å; I214-V232 WeakPolarHBondContact O-CA 3.44Å; I214-F233 HydrophobicContact CB-CB 4.35Å; I214-F233 HydrophobicContact CB-CD2 4.21Å; I214-F233 HydrophobicContact CG2-CD2 4.25Å; I214-F233 PolarHBondContact N-O 3.39Å; I214-F233 PolarHBondContact O-N 3.13Å; I214-V240 HydrophobicContact CD1-CG1 4.25Å; I214-V240 HydrophobicContact CG1-CB 4.45Å; I214-V240 HydrophobicContact CG1-CG1 4.05Å; I214-V240 HydrophobicContact CG1-CG2 4.02Å; I214-L243 HydrophobicContact CD1-CD2 3.96Å; I214-L243 HydrophobicContact CG1-CD2 4.33Å; I214-L243 HydrophobicContact CG2-CD2 4.28Å; I214-L252 HydrophobicContact CD1-CD2 4.22Å; I214-L252 HydrophobicContact CG2-CD2 4.17Å; I214-S254 VanDerWaalsContact CD1-CB 3.42Å; I214-S254 WeakPolarHBondContact CD1-OG 3.46Å; I214-M264 HydrophobicContact CD1-CE 4.3Å
215V94Very high82Confident5 Ų546.2 Ų46.23%0.0326%0.258CS..EExtended strand (participates in β ladder)trans-117.3126.5178-172.60000110.5P188 L206 T207 F209 A230 C231 V232P188-V215 HydrophobicContact CB-CB 4.24Å; P188-V215 HydrophobicContact CB-CG1 4.02Å; L206-V215 CarbonylContact C-O 3.51Å; L206-V215 WeakPolarHBondContact CA-O 3.35Å; T207-V215 PolarHBondContact N-O 2.88Å; T207-V215 PolarHBondContact O-N 3.07Å; T207-V215 PolarHBondContact OG1-O 2.97Å; F209-V215 HydrophobicContact CD2-CG2 3.97Å; F209-V215 HydrophobicContact CE2-CB 4.06Å; F209-V215 HydrophobicContact CE2-CG2 3.67Å; V215-A230 HydrophobicContact CG1-CB 3.67Å; V215-C231 WeakPolarHBondContact CA-O 3.44Å; V215-V232 HydrophobicContact CG1-CG2 4.4Å; V215-V232 HydrophobicContact CG2-CG1 4.43Å; V215-V232 HydrophobicContact CG2-CG2 4.23Å
216L93Very high79.2Confident25 Ų2551.5 Ų51.513%0.13130%0.295CS..EExtended strand (participates in β ladder)trans-95.6114.1174.2-170.7167.8000109.1F204 L206 A230 C231 F233 M266F204-L216 HydrophobicContact CB-CD2 4.23Å; F204-L216 HydrophobicContact CD1-CD2 3.58Å; F204-L216 HydrophobicContact CE1-CD2 4.24Å; F204-L216 HydrophobicContact CG-CD2 4.1Å; L206-L216 HydrophobicContact CD2-CB 3.75Å; L206-L216 HydrophobicContact CD2-CD1 4.26Å; L206-L216 HydrophobicContact CD2-CG 3.95Å; L216-A230 WeakPolarHBondContact O-CA 3.33Å; L216-C231 HydrophobicContact CB-CB 4.16Å; L216-C231 PolarHBondContact N-O 3.44Å; L216-C231 PolarHBondContact O-N 2.83Å; L216-C231 VanDerWaalsContact O-N 3.13Å; L216-F233 HydrophobicContact CB-CE2 4.04Å; L216-F233 HydrophobicContact CB-CZ 4.44Å; L216-F233 HydrophobicContact CD1-CE2 4.17Å; L216-F233 HydrophobicContact CD1-CZ 4.08Å; L216-M266 HydrophobicContact CD1-CE 3.64Å; L216-M266 HydrophobicContact CG-CE 4.47Å
217T90.7Very high76.8Confident13 Ų1359.7 Ų59.78%0.0833%0.331CS..EExtended strand (participates in β ladder)trans-114.6124.8179.9-58.40000110.5L186 P188 F204 L205L186-T217 HydrophobicContact CD1-CG2 4.33Å; P188-T217 VanDerWaalsContact CB-OG1 3.28Å; P188-T217 WeakPolarHBondContact CB-OG1 3.49Å; F204-T217 WeakPolarHBondContact CA-O 3.43Å; L205-T217 PolarHBondContact N-O 2.91Å; L205-T217 PolarHBondContact O-N 2.94Å
218P88Confident74.6Confident21 Ų2163.5 Ų63.514%0.13635%0.351CS..EExtended strand (participates in β ladder)trans-72.2128.8172.528-31.2000111.2K203 F204 N228K203-P218 CarbonylContact O-C 3.53Å; K203-P218 WeakPolarHBondContact O-CA 3.42Å; F204-P218 HydrophobicContact CD1-CB 4.14Å; F204-P218 HydrophobicContact CE1-CB 4.25Å; P218-N228 HydrophobicContact CG-CB 3.8Å
219L83.1Confident72.8Confident14 Ų1470.9 Ų70.97%0.07339%0.386CS..SBendtrans-82.4-39.8177.7-65.2177.3000111L164 I174 R184 V198 E202 K203 L205L164-L219 HydrophobicContact CD1-CD1 3.96Å; L164-L219 HydrophobicContact CD1-CD2 3.52Å; L164-L219 HydrophobicContact CD1-CG 4.42Å; I174-L219 HydrophobicContact CD1-CD2 4.21Å; R184-L219 PolarHBondContact NH1-O 3.18Å; V198-L219 HydrophobicContact CG1-CD1 4Å; E202-L219 WeakPolarHBondContact O-CD1 3.4Å; K203-L219 PolarHBondContact O-N 3.21Å; L205-L219 HydrophobicContact CB-CD1 4.16Å; L205-L219 HydrophobicContact CB-CD2 3.86Å; L205-L219 HydrophobicContact CB-CG 4.03Å
220T70.5Confident71.6Confident91 Ų9172.6 Ų72.656%0.55840%0.401SS*.  trans-80.7116.8168.652.50000109.9
221S56.9Low71.1Confident51 Ų5174.2 Ų74.236%0.35741%0.409SS..  trans-131.4109.2167.760.60000108.9R184R184-S221 PolarHBondContact NH1-OG 2.83Å; R184-S221 PolarHBondContact NH2-OG 3.29Å
222D53.6Low71Confident107 Ų10774.1 Ų74.157%0.57241%0.414SS*.  trans-64.5127.8167.5-141.3-38.7000107.4N224 E225D222-N224 PolarHBondContact O-N 2.87Å; D222-E225 HydrophobicContact CB-CG 4.35Å; D222-E225 PolarHBondContact O-N 2.82Å
223P48.6Very low70.8Confident121 Ų12173.2 Ų73.279%0.78641%0.406SS*.THydrogen-bonded Turntrans-63.6-5.8-173.223.8-35.7000114.8
224N46.6Very low70.7Confident149 Ų14972.6 Ų72.680%0.79741%0.413SS*.THydrogen-bonded Turntrans-98.5-10175.5-61.8-48.5000113.9D222 S226D222-N224 PolarHBondContact O-N 2.87Å; N224-S226 PolarHBondContact O-N 3.06Å
225E49Very low70.6Confident124 Ų12476.1 Ų76.158%0.57943%0.43SS*.SBendtrans-83115.3173.3-73.1-163.4147.700110.5D222 K227D222-E225 HydrophobicContact CB-CG 4.35Å; D222-E225 PolarHBondContact O-N 2.82Å; E225-K227 PolarHBondContact O-N 3.15Å
226S36.5Very low70.6Confident112 Ų11276.7 Ų76.778%0.78343%0.432SS*.  trans-71.6117-172.956.30000112.2N224N224-S226 PolarHBondContact O-N 3.06Å
227K44.8Very low70.6Confident174 Ų17479.7 Ų79.776%0.75746%0.46SS*.  trans43.475.8169.7-70.2-174.7168.3-166.60113.6E225 E229E225-K227 PolarHBondContact O-N 3.15Å; K227-E229 VanDerWaalsContact C-N 3.25Å; K227-E229 HydrophobicContact CB-CG 4.32Å; K227-E229 PolarHBondContact O-N 2.87Å
228N49.2Very low70.8Confident80 Ų8079.4 Ų79.443%0.42846%0.46SS..  trans-69.390.8160.4-71.3-20.2000108.6P218P218-N228 HydrophobicContact CG-CB 3.8Å
229E57.1Low71.3Confident155 Ų15579.9 Ų79.972%0.72446%0.463SS*.PPolyproline II helixtrans-64.9130.8179.8-61-172156.700109.7K227 C231K227-E229 VanDerWaalsContact C-N 3.25Å; K227-E229 HydrophobicContact CB-CG 4.32Å; K227-E229 PolarHBondContact O-N 2.87Å; E229-C231 PolarHBondContact O-N 2.95Å
230A70.4Confident71.9Confident41 Ų4179.2 Ų79.234%0.33946%0.459SS..PPolyproline II helixtrans-67.9126.4-176.600000110.1V215 L216V215-A230 HydrophobicContact CG1-CB 3.67Å; L216-A230 WeakPolarHBondContact O-CA 3.33Å
231C84.8Confident73.1Confident63 Ų6376.1 Ų76.143%0.42644%0.44SS..EExtended strand (participates in β ladder)trans-77.5129.9-178.4-161.10000109.5V215 L216 E229 F233V215-C231 WeakPolarHBondContact CA-O 3.44Å; L216-C231 HydrophobicContact CB-CB 4.16Å; L216-C231 PolarHBondContact N-O 3.44Å; L216-C231 PolarHBondContact O-N 2.83Å; L216-C231 VanDerWaalsContact O-N 3.13Å; E229-C231 PolarHBondContact O-N 2.95Å; C231-F233 HydrophobicContact CB-CE1 4.44Å; C231-F233 HydrophobicContact CB-CZ 4.23Å; C231-F233 VanDerWaalsContact SG-CE1 3.55Å
232V90.6Very high74.9Confident77 Ų7774 Ų7447%0.46743%0.426SS..EExtended strand (participates in β ladder)trans-113.3122-177.1-174.50000109.5K213 I214 V215K213-V232 HydrophobicContact CB-CG1 4.32Å; K213-V232 HydrophobicContact CD-CG1 4.22Å; K213-V232 HydrophobicContact CG-CG1 4.04Å; I214-V232 WeakPolarHBondContact O-CA 3.44Å; V215-V232 HydrophobicContact CG1-CG2 4.4Å; V215-V232 HydrophobicContact CG2-CG1 4.43Å; V215-V232 HydrophobicContact CG2-CG2 4.23Å
233F91.8Very high77Confident16 Ų1669.9 Ų69.97%0.0740%0.404CS..EExtended strand (participates in β ladder)trans-105.8135.5172.8-42.4-64.7000109.3L206 K213 I214 L216 C231 M264 G269L206-F233 HydrophobicContact CD2-CE2 4.29Å; K213-F233 WeakPolarHBondContact CA-O 3.31Å; I214-F233 HydrophobicContact CB-CB 4.35Å; I214-F233 HydrophobicContact CB-CD2 4.21Å; I214-F233 HydrophobicContact CG2-CD2 4.25Å; I214-F233 PolarHBondContact N-O 3.39Å; I214-F233 PolarHBondContact O-N 3.13Å; L216-F233 HydrophobicContact CB-CE2 4.04Å; L216-F233 HydrophobicContact CB-CZ 4.44Å; L216-F233 HydrophobicContact CD1-CE2 4.17Å; L216-F233 HydrophobicContact CD1-CZ 4.08Å; C231-F233 HydrophobicContact CB-CE1 4.44Å; C231-F233 HydrophobicContact CB-CZ 4.23Å; C231-F233 VanDerWaalsContact SG-CE1 3.55Å; F233-M264 HydrophobicContact CB-CE 3.57Å; F233-M264 HydrophobicContact CB-SD 4.42Å; F233-M264 HydrophobicContact CD1-CE 4.21Å; F233-M264 HydrophobicContact CD1-SD 3.93Å; F233-M264 HydrophobicContact CD2-CE 3.59Å; F233-M264 HydrophobicContact CD2-SD 3.76Å; F233-M264 HydrophobicContact CE1-SD 4.08Å; F233-M264 HydrophobicContact CE2-CE 4.3Å; F233-M264 HydrophobicContact CE2-SD 3.9Å; F233-M264 HydrophobicContact CG-CE 3.52Å; F233-M264 HydrophobicContact CG-SD 3.77Å; F233-M264 HydrophobicContact CZ-SD 4.06Å; F233-G269 VanDerWaalsContact CE1-CA 3.49Å
234S91.9Very high79.2Confident80 Ų8064.7 Ų64.756%0.55937%0.371SS*.  trans-141.865-178.660.50000110
235H91.8Very high81.6Confident80 Ų8058.1 Ų58.137%0.3734%0.336SS..  trans-98.2-17.5179.7-52.4-43.9000112.9I262 G269H235-I262 HydrophobicContact CB-CD1 3.77Å; H235-G269 PolarHBondContact NE2-O 3.41Å
236H94.2Very high83.7Confident17 Ų1752.3 Ų52.38%0.07931%0.309CS..  trans-82.6149.5175.8-81.7-67.7000111.5V240 S254 S256 D258 T260H236-V240 HydrophobicContact CB-CG2 4.22Å; H236-S254 PolarHBondContact CE1-O 3.44Å; H236-S254 PolarHBondContact NE2-O 3.14Å; H236-S254 VanDerWaalsContact NE2-O 3.09Å; H236-S254 PolarHBondContact NE2-OG 3.24Å; H236-S256 VanDerWaalsContact CE1-CB 3.43Å; H236-S256 WeakPolarHBondContact CE1-CB 3.23Å; H236-S256 WeakPolarHBondContact ND1-CB 3.12Å; H236-D258 WeakPolarHBondContact CA-OD2 3.45Å; H236-D258 VanDerWaalsContact CB-OD2 3.24Å; H236-D258 WeakPolarHBondContact CB-OD2 3.4Å; H236-D258 IonicContact CE1-OD1 3.99Å; H236-D258 IonicContact CG-OD2 3.45Å; H236-D258 IonicContact ND1-OD1 3.33Å; H236-D258 PolarHBondContact ND1-OD1 2.88Å; H236-D258 IonicContact ND1-OD2 2.96Å; H236-D258 PolarHBondContact ND1-OD2 3.11Å; H236-T260 PolarHBondContact CE1-OG1 2.81Å; H236-T260 PolarHBondContact ND1-OG1 3.23Å
237A93.8Very high86.2Confident88 Ų8848.9 Ų48.973%0.72729%0.285SS*.SBendtrans-91.2-21171.800000112C212 D258C212-A237 PolarHBondContact SG-O 3.05Å; A237-D258 HydrophobicContact CB-CB 4.06Å; A237-D258 PolarHBondContact N-OD2 3.03Å
238G94.8Very high88.4Confident7 Ų747.4 Ų47.47%0.07228%0.281CS..SBendtrans-116.8171.1-178.900000114.7C212 S256 D258C212-G238 WeakPolarHBondContact CA-O 3.38Å; G238-S256 PolarHBondContact O-OG 3.23Å; G238-D258 PolarHBondContact N-OD2 3.34Å
239P96.6Very high90.4Very high30 Ų3044.6 Ų44.620%0.19527%0.266CS..  trans-48.5133.5169-32.236.3000114.1L194 T241 S256 E257L194-P239 HydrophobicContact CD1-CB 3.63Å; P239-T241 PolarHBondContact O-N 2.94Å; P239-S256 VanDerWaalsContact O-CA 3.3Å; P239-S256 WeakPolarHBondContact O-CA 3.4Å; P239-S256 PolarHBondContact O-OG 3.42Å; P239-E257 HydrophobicContact CB-CB 4.47Å; P239-E257 HydrophobicContact CB-CG 4.07Å; P239-E257 HydrophobicContact CG-CG 4.44Å; P239-E257 WeakPolarHBondContact CG-OE2 3.48Å; P239-E257 PolarHBondContact O-N 2.87Å
240V96.8Very high92.1Very high0 Ų040.1 Ų40.10%025%0.249CC..EExtended strand (participates in β ladder)trans-9095.9-177.2-172.80000110.9S195 F209 I214 H236 L243S195-V240 PolarHBondContact OG-O 3.47Å; F209-V240 PolarHBondContact O-N 2.98Å; F209-V240 VanDerWaalsContact O-N 3.12Å; I214-V240 HydrophobicContact CD1-CG1 4.25Å; I214-V240 HydrophobicContact CG1-CB 4.45Å; I214-V240 HydrophobicContact CG1-CG1 4.05Å; I214-V240 HydrophobicContact CG1-CG2 4.02Å; H236-V240 HydrophobicContact CB-CG2 4.22Å; V240-L243 HydrophobicContact CG1-CD2 3.87Å; V240-L243 HydrophobicContact CG1-CG 4.34Å
241T95.3Very high93.3Very high26 Ų2643 Ų4316%0.1625%0.252CS..EExtended strand (participates in β ladder)trans-83.4-24.7-171.746.50000114.7S195 P239 G255 E257 V282S195-T241 WeakPolarHBondContact CB-O 3.36Å; P239-T241 PolarHBondContact O-N 2.94Å; T241-G255 PolarHBondContact N-O 2.96Å; T241-G255 PolarHBondContact OG1-O 3.1Å; T241-E257 HydrophobicContact CG2-CG 3.63Å; T241-V282 WeakPolarHBondContact CB-O 3.3Å; T241-V282 PolarHBondContact OG1-O 3.32Å
242A95.9Very high93.8Very high8 Ų840 Ų407%0.06623%0.232CC..EExtended strand (participates in β ladder)trans-144.8146.1-177.100000113S254 G255 L285A242-S254 WeakPolarHBondContact O-CA 3.49Å; A242-G255 PolarHBondContact N-O 3.04Å; A242-G255 PolarHBondContact O-N 3.08Å; A242-L285 HydrophobicContact CB-CB 3.77Å
243L96.8Very high94.1Very high19 Ų1936.4 Ų36.410%0.09921%0.21CC..EExtended strand (participates in β ladder)trans-141.6132.7-179.7-66.6172.8000110.5C197 L206 I214 V240 L252 L253C197-L243 HydrophobicContact CB-CB 3.89Å; L206-L243 HydrophobicContact CB-CD1 4.28Å; I214-L243 HydrophobicContact CD1-CD2 3.96Å; I214-L243 HydrophobicContact CG1-CD2 4.33Å; I214-L243 HydrophobicContact CG2-CD2 4.28Å; V240-L243 HydrophobicContact CG1-CD2 3.87Å; V240-L243 HydrophobicContact CG1-CG 4.34Å; L243-L252 HydrophobicContact CD2-CD1 4.07Å; L243-L253 WeakPolarHBondContact CA-O 3.47Å
244A95.7Very high94.3Very high12 Ų1235.7 Ų35.710%0.09921%0.207CC..EExtended strand (participates in β ladder)trans-139.7147.4170.300000111.2L252 L253 L285 V287A244-L252 WeakPolarHBondContact O-CD1 3.41Å; A244-L253 PolarHBondContact N-O 3.49Å; A244-L253 PolarHBondContact O-N 2.99Å; A244-L285 HydrophobicContact CB-CD2 3.82Å; A244-L285 HydrophobicContact CB-CG 3.82Å; A244-V287 HydrophobicContact CB-CG2 3.84Å
245L95Very high94.5Very high12 Ų1231.9 Ų31.96%0.06318%0.18CC..EExtended strand (participates in β ladder)trans-111.2149.8174.3-80.7169.5000110.3A199 L206 L252 M266A199-L245 HydrophobicContact CB-CD1 4Å; L206-L245 HydrophobicContact CD1-CD1 3.9Å; L206-L245 HydrophobicContact CD1-CD2 3.84Å; L206-L245 HydrophobicContact CD1-CG 3.93Å; L245-L252 HydrophobicContact CD2-CB 4.04Å; L245-L252 HydrophobicContact CD2-CD1 4.22Å; L245-L252 HydrophobicContact CG-CD1 4.42Å; L245-M266 HydrophobicContact CD2-CE 4.3Å; L245-M266 HydrophobicContact CD2-CG 3.89Å; L245-M266 HydrophobicContact CD2-SD 4.02Å
246T93.7Very high94.7Very high1 Ų128 Ų281%0.00616%0.163CC..  trans-68.4160.7167.451.70000112.3H200 Q248 D249 T250 Y251 L253 D291H200-T246 PolarHBondContact CE1-O 2.85Å; H200-T246 VanDerWaalsContact CE1-O 3.31Å; H200-T246 PolarHBondContact ND1-O 3.01Å; H200-T246 VanDerWaalsContact ND1-O 3.11Å; T246-Q248 PolarHBondContact O-N 3.02Å; T246-D249 PolarHBondContact O-N 3.02Å; T246-T250 PolarHBondContact OG1-N 3.25Å; T246-T250 PolarHBondContact OG1-OG1 3.49Å; T246-Y251 HydrophobicContact CG2-CD2 4.2Å; T246-Y251 PolarHBondContact N-O 3.25Å; T246-Y251 PolarHBondContact OG1-N 2.93Å; T246-Y251 PolarHBondContact OG1-O 3.01Å; T246-L253 HydrophobicContact CG2-CD1 4.33Å; T246-D291 WeakPolarHBondContact CA-OD1 3.39Å; T246-D291 WeakPolarHBondContact CB-OD1 3.44Å; T246-D291 HydrophobicContact CG2-CB 4.18Å; T246-D291 WeakPolarHBondContact CG2-OD1 3.32Å
247S89.8Confident94.8Very high40 Ų4031.4 Ų31.428%0.2818%0.178SC..THydrogen-bonded Turntrans-55-26.4-175.574.20000114.7D291S247-D291 VanDerWaalsContact CB-OD2 3.32Å; S247-D291 WeakPolarHBondContact CB-OD2 3.2Å; S247-D291 PolarHBondContact N-OD1 3.09Å; S247-D291 PolarHBondContact N-OD2 2.58Å; S247-D291 VanDerWaalsContact N-OD2 3.17Å; S247-D291 PolarHBondContact OG-OD2 3.24Å
248Q90.4Very high94.9Very high143 Ų14329 Ų2967%0.66815%0.153SC*.THydrogen-bonded Turntrans-102.89.8-179.6-56-53.2-61.700113.7T246 T250T246-Q248 PolarHBondContact O-N 3.02Å; Q248-T250 HydrophobicContact CB-CG2 3.85Å; Q248-T250 PolarHBondContact O-N 3.22Å; Q248-T250 VanDerWaalsContact O-N 3.12Å
249D92Very high94.9Very high22 Ų2233 Ų3312%0.11817%0.169CC..SBendtrans55.122.8-172.9-57.8-34.1000114.2A199 H200 S201 T246 M266A199-D249 WeakPolarHBondContact CA-OD1 3.32Å; A199-D249 WeakPolarHBondContact CB-OD2 3.38Å; H200-D249 WeakPolarHBondContact CB-OD1 3.35Å; H200-D249 IonicContact CG-OD1 2.72Å; H200-D249 VanDerWaalsContact N-CG 3.35Å; H200-D249 PolarHBondContact N-OD1 3.03Å; H200-D249 PolarHBondContact N-OD2 3.22Å; H200-D249 VanDerWaalsContact N-OD2 3.14Å; H200-D249 IonicContact ND1-OD1 3.03Å; H200-D249 PolarHBondContact ND1-OD1 2.6Å; S201-D249 WeakPolarHBondContact CB-OD2 3.23Å; S201-D249 PolarHBondContact N-OD2 3.43Å; S201-D249 PolarHBondContact OG-OD2 3.47Å; T246-D249 PolarHBondContact O-N 3.02Å; D249-M266 VanDerWaalsContact O-CB 3.31Å; D249-M266 WeakPolarHBondContact O-CB 3.14Å; D249-M266 WeakPolarHBondContact O-CG 3.29Å
250T92.8Very high94.8Very high61 Ų6133 Ų3337%0.37417%0.168SC..  trans-80.8-36.6-174.744.90000113.3T246 Q248 M266T246-T250 PolarHBondContact OG1-N 3.25Å; T246-T250 PolarHBondContact OG1-OG1 3.49Å; Q248-T250 HydrophobicContact CB-CG2 3.85Å; Q248-T250 PolarHBondContact O-N 3.22Å; Q248-T250 VanDerWaalsContact O-N 3.12Å; T250-M266 PolarHBondContact O-N 2.89Å
251Y94.1Very high94.8Very high102 Ų10233 Ų3340%0.417%0.168SC..EExtended strand (participates in β ladder)trans-131.4135.1-174.7-54-57.9000110.8T246 M264 I272T246-Y251 HydrophobicContact CG2-CD2 4.2Å; T246-Y251 PolarHBondContact N-O 3.25Å; T246-Y251 PolarHBondContact OG1-N 2.93Å; T246-Y251 PolarHBondContact OG1-O 3.01Å; Y251-M264 VanDerWaalsContact CA-O 3.29Å; Y251-M264 WeakPolarHBondContact CA-O 3.38Å; Y251-I272 HydrophobicContact CD1-CD1 3.37Å; Y251-I272 HydrophobicContact CE1-CD1 3.31Å; Y251-I272 HydrophobicContact CG-CD1 4.46Å
252L95.9Very high94.8Very high0 Ų032.2 Ų32.20%016%0.163CC..EExtended strand (participates in β ladder)trans-101.5127.9172.817259.4000109.2L206 I214 L243 A244 L245 I263 M264 M266L206-L252 HydrophobicContact CD1-CD1 3.6Å; L206-L252 HydrophobicContact CD1-CD2 3.78Å; L206-L252 HydrophobicContact CD1-CG 4.16Å; L206-L252 HydrophobicContact CD2-CD2 4.08Å; I214-L252 HydrophobicContact CD1-CD2 4.22Å; I214-L252 HydrophobicContact CG2-CD2 4.17Å; L243-L252 HydrophobicContact CD2-CD1 4.07Å; A244-L252 WeakPolarHBondContact O-CD1 3.41Å; L245-L252 HydrophobicContact CD2-CB 4.04Å; L245-L252 HydrophobicContact CD2-CD1 4.22Å; L245-L252 HydrophobicContact CG-CD1 4.42Å; L252-I263 CarbonylContact O-C 3.56Å; L252-I263 WeakPolarHBondContact O-CA 3.42Å; L252-M264 HydrophobicContact CB-CB 4.41Å; L252-M264 HydrophobicContact CD2-CE 4.01Å; L252-M264 HydrophobicContact CD2-SD 4.39Å; L252-M264 PolarHBondContact N-O 3.48Å; L252-M264 PolarHBondContact O-N 3.09Å; L252-M266 HydrophobicContact CB-CG 4.26Å; L252-M266 HydrophobicContact CB-SD 3.83Å; L252-M266 HydrophobicContact CD2-SD 4.37Å
253L96.6Very high94.8Very high0 Ų032.1 Ų32.10%016%0.161CC..EExtended strand (participates in β ladder)trans-101.7123166.7-7080.8000108.1L243 A244 T246 V261 I262 I263 L285 V287 A294 I308L243-L253 WeakPolarHBondContact CA-O 3.47Å; A244-L253 PolarHBondContact N-O 3.49Å; A244-L253 PolarHBondContact O-N 2.99Å; T246-L253 HydrophobicContact CG2-CD1 4.33Å; L253-V261 HydrophobicContact CB-CG1 4.3Å; L253-I262 WeakPolarHBondContact CA-O 3.29Å; L253-I263 HydrophobicContact CD1-CG2 4.31Å; L253-I263 HydrophobicContact CD2-CD1 4.29Å; L253-I263 HydrophobicContact CD2-CG1 4.48Å; L253-I263 HydrophobicContact CG-CD1 4.37Å; L253-I263 HydrophobicContact CG-CG1 4.14Å; L253-I263 HydrophobicContact CG-CG2 4.3Å; L253-L285 HydrophobicContact CB-CD1 4.37Å; L253-L285 HydrophobicContact CB-CD2 3.78Å; L253-L285 HydrophobicContact CD2-CD1 4.31Å; L253-L285 VanDerWaalsContact O-CD2 3.28Å; L253-L285 WeakPolarHBondContact O-CD2 2.97Å; L253-V287 HydrophobicContact CD1-CG2 4.31Å; L253-V287 HydrophobicContact CD2-CG2 3.96Å; L253-A294 HydrophobicContact CD2-CB 3.79Å; L253-I308 HydrophobicContact CD1-CD1 4.47Å; L253-I308 HydrophobicContact CD2-CD1 4.04Å; L253-I308 HydrophobicContact CD2-CG1 4.19Å
254S96.7Very high94.7Very high1 Ų131.2 Ų31.21%0.00716%0.157CC..EExtended strand (participates in β ladder)trans-122.812317857.80000111.3I214 H236 A242 V261 I262I214-S254 VanDerWaalsContact CD1-CB 3.42Å; I214-S254 WeakPolarHBondContact CD1-OG 3.46Å; H236-S254 PolarHBondContact CE1-O 3.44Å; H236-S254 PolarHBondContact NE2-O 3.14Å; H236-S254 VanDerWaalsContact NE2-O 3.09Å; H236-S254 PolarHBondContact NE2-OG 3.24Å; A242-S254 WeakPolarHBondContact O-CA 3.49Å; S254-V261 CarbonylContact O-C 3.57Å; S254-V261 WeakPolarHBondContact O-CA 3.32Å; S254-I262 PolarHBondContact N-O 3.42Å; S254-I262 PolarHBondContact O-N 3.17Å
255G96.2Very high94.6Very high0 Ų031.5 Ų31.50%016%0.158CC..EExtended strand (participates in β ladder)trans-100.7146.417600000111.9T241 A242T241-G255 PolarHBondContact N-O 2.96Å; T241-G255 PolarHBondContact OG1-O 3.1Å; A242-G255 PolarHBondContact N-O 3.04Å; A242-G255 PolarHBondContact O-N 3.08Å
256S96.6Very high94.4Very high0 Ų032.7 Ų32.70%016%0.163CC..EExtended strand (participates in β ladder)trans-141.4162.3-169.7173.40000113.3H236 G238 P239 D258 F259 T260 V282H236-S256 VanDerWaalsContact CE1-CB 3.43Å; H236-S256 WeakPolarHBondContact CE1-CB 3.23Å; H236-S256 WeakPolarHBondContact ND1-CB 3.12Å; G238-S256 PolarHBondContact O-OG 3.23Å; P239-S256 VanDerWaalsContact O-CA 3.3Å; P239-S256 WeakPolarHBondContact O-CA 3.4Å; P239-S256 PolarHBondContact O-OG 3.42Å; S256-D258 WeakPolarHBondContact CB-OD1 3.42Å; S256-D258 WeakPolarHBondContact CB-OD2 3.38Å; S256-D258 PolarHBondContact O-N 3.28Å; S256-D258 PolarHBondContact OG-N 3.23Å; S256-D258 VanDerWaalsContact OG-N 3.13Å; S256-D258 PolarHBondContact OG-OD1 3.01Å; S256-D258 PolarHBondContact OG-OD2 3.26Å; S256-F259 PolarHBondContact O-N 3.37Å; S256-T260 PolarHBondContact N-O 2.73Å; S256-V282 PolarHBondContact O-N 2.83Å; S256-V282 VanDerWaalsContact O-N 3.16Å
257E95.8Very high94.2Very high87 Ų8741.2 Ų41.241%0.40720%0.203SC..THydrogen-bonded Turntrans-70.4-7.3168.6-60.3-180-171.400113.3P239 T241 F259 P281P239-E257 HydrophobicContact CB-CB 4.47Å; P239-E257 HydrophobicContact CB-CG 4.07Å; P239-E257 HydrophobicContact CG-CG 4.44Å; P239-E257 WeakPolarHBondContact CG-OE2 3.48Å; P239-E257 PolarHBondContact O-N 2.87Å; T241-E257 HydrophobicContact CG2-CG 3.63Å; E257-F259 WeakPolarHBondContact O-CD1 3.41Å; E257-F259 VanDerWaalsContact O-CE1 3.26Å; E257-F259 WeakPolarHBondContact O-CE1 3.45Å; E257-F259 PolarHBondContact O-N 2.7Å; E257-P281 HydrophobicContact CB-CB 4.34Å; E257-P281 HydrophobicContact CG-CB 4.29Å
258D94.8Very high94.1Very high38 Ų3843.4 Ų43.420%0.20322%0.215CC..THydrogen-bonded Turntrans-79.610.1171.360.939.6000115.1H236 A237 G238 S256 T260H236-D258 WeakPolarHBondContact CA-OD2 3.45Å; H236-D258 VanDerWaalsContact CB-OD2 3.24Å; H236-D258 WeakPolarHBondContact CB-OD2 3.4Å; H236-D258 IonicContact CE1-OD1 3.99Å; H236-D258 IonicContact CG-OD2 3.45Å; H236-D258 IonicContact ND1-OD1 3.33Å; H236-D258 PolarHBondContact ND1-OD1 2.88Å; H236-D258 IonicContact ND1-OD2 2.96Å; H236-D258 PolarHBondContact ND1-OD2 3.11Å; A237-D258 HydrophobicContact CB-CB 4.06Å; A237-D258 PolarHBondContact N-OD2 3.03Å; G238-D258 PolarHBondContact N-OD2 3.34Å; S256-D258 WeakPolarHBondContact CB-OD1 3.42Å; S256-D258 WeakPolarHBondContact CB-OD2 3.38Å; S256-D258 PolarHBondContact O-N 3.28Å; S256-D258 PolarHBondContact OG-N 3.23Å; S256-D258 VanDerWaalsContact OG-N 3.13Å; S256-D258 PolarHBondContact OG-OD1 3.01Å; S256-D258 PolarHBondContact OG-OD2 3.26Å; D258-T260 VanDerWaalsContact C-N 3.27Å; D258-T260 PolarHBondContact O-N 2.84Å; D258-T260 WeakPolarHBondContact OD1-CB 3.48Å; D258-T260 PolarHBondContact OD1-N 2.93Å; D258-T260 VanDerWaalsContact OD1-N 3.13Å; D258-T260 PolarHBondContact OD1-OG1 2.99Å
259F95.4Very high94Very high91 Ų9137.2 Ų37.240%0.39919%0.189SC..SBendtrans64.426.7179.3-36.8-18.7000113.4S256 E257 L278 P281S256-F259 PolarHBondContact O-N 3.37Å; E257-F259 WeakPolarHBondContact O-CD1 3.41Å; E257-F259 VanDerWaalsContact O-CE1 3.26Å; E257-F259 WeakPolarHBondContact O-CE1 3.45Å; E257-F259 PolarHBondContact O-N 2.7Å; F259-L278 HydrophobicContact CB-CB 4.37Å; F259-L278 WeakPolarHBondContact CB-O 3.33Å; F259-L278 WeakPolarHBondContact O-CB 3.11Å; F259-P281 HydrophobicContact CD1-CG 4.2Å; F259-P281 HydrophobicContact CE1-CG 3.86Å
260T95.2Very high94Very high30 Ų3041.2 Ų41.218%0.18421%0.21CC..  trans-122.2154173740000112.7H236 S256 D258 T274H236-T260 PolarHBondContact CE1-OG1 2.81Å; H236-T260 PolarHBondContact ND1-OG1 3.23Å; S256-T260 PolarHBondContact N-O 2.73Å; D258-T260 VanDerWaalsContact C-N 3.27Å; D258-T260 PolarHBondContact O-N 2.84Å; D258-T260 WeakPolarHBondContact OD1-CB 3.48Å; D258-T260 PolarHBondContact OD1-N 2.93Å; D258-T260 VanDerWaalsContact OD1-N 3.13Å; D258-T260 PolarHBondContact OD1-OG1 2.99Å; T260-T274 HydrophobicContact CG2-CG2 4.01Å
261V96.4Very high94Very high0 Ų041.1 Ų41.10%021%0.211CC..EExtended strand (participates in β ladder)trans-115.3120.3158.1-177.60000108.3L253 S254 T274 L275 L278 V282 L296L253-V261 HydrophobicContact CB-CG1 4.3Å; S254-V261 CarbonylContact O-C 3.57Å; S254-V261 WeakPolarHBondContact O-CA 3.32Å; V261-T274 CarbonylContact O-C 3.44Å; V261-T274 WeakPolarHBondContact O-CA 3.28Å; V261-L275 HydrophobicContact CB-CB 4.1Å; V261-L275 HydrophobicContact CB-CD1 4.11Å; V261-L275 HydrophobicContact CB-CG 4.26Å; V261-L275 HydrophobicContact CG1-CD1 4.3Å; V261-L275 PolarHBondContact N-O 2.97Å; V261-L275 VanDerWaalsContact N-O 3.14Å; V261-L275 PolarHBondContact O-N 2.99Å; V261-L278 HydrophobicContact CG2-CD1 4.24Å; V261-V282 HydrophobicContact CG2-CG1 4.38Å; V261-V282 HydrophobicContact CG2-CG2 3.83Å; V261-L296 HydrophobicContact CG2-CD1 3.74Å; V261-L296 HydrophobicContact CG2-CD2 3.81Å; V261-L296 HydrophobicContact CG2-CG 4.45Å
262I95.7Very high93.9Very high9 Ų941 Ų415%0.04622%0.216CC..EExtended strand (participates in β ladder)trans-94.9134.2177.7-65.7176.5000108.9H235 L253 S254 P271 T274H235-I262 HydrophobicContact CB-CD1 3.77Å; L253-I262 WeakPolarHBondContact CA-O 3.29Å; S254-I262 PolarHBondContact N-O 3.42Å; S254-I262 PolarHBondContact O-N 3.17Å; I262-P271 HydrophobicContact CG2-CB 3.73Å; I262-T274 HydrophobicContact CG1-CG2 4.07Å
263I95.6Very high93.7Very high6 Ų642.1 Ų42.13%0.03122%0.224CC..EExtended strand (participates in β ladder)trans-104.6118170.9-44-167.6000108L252 L253 I272 S273 L275 I308L252-I263 CarbonylContact O-C 3.56Å; L252-I263 WeakPolarHBondContact O-CA 3.42Å; L253-I263 HydrophobicContact CD1-CG2 4.31Å; L253-I263 HydrophobicContact CD2-CD1 4.29Å; L253-I263 HydrophobicContact CD2-CG1 4.48Å; L253-I263 HydrophobicContact CG-CD1 4.37Å; L253-I263 HydrophobicContact CG-CG1 4.14Å; L253-I263 HydrophobicContact CG-CG2 4.3Å; I263-I272 PolarHBondContact O-N 2.77Å; I263-S273 PolarHBondContact N-O 2.92Å; I263-S273 PolarHBondContact O-N 2.89Å; I263-L275 HydrophobicContact CD1-CD2 4.37Å; I263-L275 HydrophobicContact CD1-CG 4.49Å; I263-I308 HydrophobicContact CD1-CG2 4.27Å
264M94.8Very high93.5Very high1 Ų145 Ų451%0.00524%0.241CC..EExtended strand (participates in β ladder)trans-118.9142.2-171.5-173.9-152.1-59.200111.1I214 F233 Y251 L252 L270I214-M264 HydrophobicContact CD1-CE 4.3Å; F233-M264 HydrophobicContact CB-CE 3.57Å; F233-M264 HydrophobicContact CB-SD 4.42Å; F233-M264 HydrophobicContact CD1-CE 4.21Å; F233-M264 HydrophobicContact CD1-SD 3.93Å; F233-M264 HydrophobicContact CD2-CE 3.59Å; F233-M264 HydrophobicContact CD2-SD 3.76Å; F233-M264 HydrophobicContact CE1-SD 4.08Å; F233-M264 HydrophobicContact CE2-CE 4.3Å; F233-M264 HydrophobicContact CE2-SD 3.9Å; F233-M264 HydrophobicContact CG-CE 3.52Å; F233-M264 HydrophobicContact CG-SD 3.77Å; F233-M264 HydrophobicContact CZ-SD 4.06Å; Y251-M264 VanDerWaalsContact CA-O 3.29Å; Y251-M264 WeakPolarHBondContact CA-O 3.38Å; L252-M264 HydrophobicContact CB-CB 4.41Å; L252-M264 HydrophobicContact CD2-CE 4.01Å; L252-M264 HydrophobicContact CD2-SD 4.39Å; L252-M264 PolarHBondContact N-O 3.48Å; L252-M264 PolarHBondContact O-N 3.09Å; M264-L270 WeakPolarHBondContact CA-O 3.47Å; M264-L270 VanDerWaalsContact CG-O 3.27Å; M264-L270 WeakPolarHBondContact CG-O 3.36Å
265S93.9Very high93.2Very high17 Ų1745 Ų4512%0.11924%0.241CC..EExtended strand (participates in β ladder)trans-76.3122.8169-178.40000110.9Q267 T268 G269 L270S265-Q267 PolarHBondContact O-N 3.15Å; S265-Q267 PolarHBondContact OG-N 3.31Å; S265-T268 WeakPolarHBondContact CB-OG1 3.37Å; S265-T268 PolarHBondContact O-N 2.95Å; S265-G269 WeakPolarHBondContact O-CA 3.43Å; S265-G269 PolarHBondContact O-N 3.2Å; S265-L270 PolarHBondContact N-O 3.24Å
266M91Very high92.3Very high37 Ų3749.2 Ų49.218%0.18227%0.27CS..THydrogen-bonded Turntrans-66.6-16.5173-71.1-66.6-70.300113L206 L216 L245 D249 T250 L252L206-M266 HydrophobicContact CD1-CE 3.95Å; L206-M266 HydrophobicContact CD1-SD 4.02Å; L206-M266 HydrophobicContact CD2-CE 4.28Å; L206-M266 HydrophobicContact CD2-SD 4.46Å; L206-M266 HydrophobicContact CG-CE 4.38Å; L216-M266 HydrophobicContact CD1-CE 3.64Å; L216-M266 HydrophobicContact CG-CE 4.47Å; L245-M266 HydrophobicContact CD2-CE 4.3Å; L245-M266 HydrophobicContact CD2-CG 3.89Å; L245-M266 HydrophobicContact CD2-SD 4.02Å; D249-M266 VanDerWaalsContact O-CB 3.31Å; D249-M266 WeakPolarHBondContact O-CB 3.14Å; D249-M266 WeakPolarHBondContact O-CG 3.29Å; T250-M266 PolarHBondContact O-N 2.89Å; L252-M266 HydrophobicContact CB-CG 4.26Å; L252-M266 HydrophobicContact CB-SD 3.83Å; L252-M266 HydrophobicContact CD2-SD 4.37Å
267Q88.4Confident91.5Very high180 Ų18051.9 Ų51.984%0.84130%0.298SS*.THydrogen-bonded Turntrans-84-30.7177.4-171.4178.76.500113.2S265S265-Q267 PolarHBondContact O-N 3.15Å; S265-Q267 PolarHBondContact OG-N 3.31Å
268T88.8Confident91.2Very high87 Ų8748 Ų4853%0.53428%0.28SS..THydrogen-bonded Turntrans-114.6-15.8-175.768.10000114.3S265 L270S265-T268 WeakPolarHBondContact CB-OG1 3.37Å; S265-T268 PolarHBondContact O-N 2.95Å; T268-L270 PolarHBondContact O-N 2.85Å; T268-L270 PolarHBondContact OG1-N 3.05Å
269G87Confident91.1Very high12 Ų1252.9 Ų52.912%0.12430%0.304CS..  trans70.95.5-173.200000114.4F233 H235 S265F233-G269 VanDerWaalsContact CE1-CA 3.49Å; H235-G269 PolarHBondContact NE2-O 3.41Å; S265-G269 WeakPolarHBondContact O-CA 3.43Å; S265-G269 PolarHBondContact O-N 3.2Å
270L92.3Very high91Very high106 Ų10648.9 Ų48.956%0.55529%0.287SS*.  trans-96.9145.3-176.6-61.7176.6000111.7M264 S265 T268M264-L270 WeakPolarHBondContact CA-O 3.47Å; M264-L270 VanDerWaalsContact CG-O 3.27Å; M264-L270 WeakPolarHBondContact CG-O 3.36Å; S265-L270 PolarHBondContact N-O 3.24Å; T268-L270 PolarHBondContact O-N 2.85Å; T268-L270 PolarHBondContact OG1-N 3.05Å
271P93Very high91.1Very high60 Ų6048.9 Ų48.939%0.3929%0.287SS..EExtended strand (participates in β ladder)trans-66.6134.8169.330.8-34.1000109.9I262I262-P271 HydrophobicContact CG2-CB 3.73Å
272I91.8Very high91Very high100 Ų10048.9 Ų48.951%0.51329%0.287SS..EExtended strand (participates in β ladder)trans-94.7-44.6175.1-53.5172.3000109.1Y251 I263Y251-I272 HydrophobicContact CD1-CD1 3.37Å; Y251-I272 HydrophobicContact CE1-CD1 3.31Å; Y251-I272 HydrophobicContact CG-CD1 4.46Å; I263-I272 PolarHBondContact O-N 2.77Å
273S92.1Very high91Very high23 Ų2352.7 Ų52.716%0.16130%0.304CS..EExtended strand (participates in β ladder)trans-152.5167.4-178.961.10000111.3I263 N311I263-S273 PolarHBondContact N-O 2.92Å; I263-S273 PolarHBondContact O-N 2.89Å; S273-N311 WeakPolarHBondContact CB-OD1 3.44Å; S273-N311 PolarHBondContact OG-OD1 2.92Å
274T92.8Very high91Very high60 Ų6053 Ų5337%0.36831%0.308SS..EExtended strand (participates in β ladder)trans-136.5120176.8-52.90000108.9T260 V261 I262 S276T260-T274 HydrophobicContact CG2-CG2 4.01Å; V261-T274 CarbonylContact O-C 3.44Å; V261-T274 WeakPolarHBondContact O-CA 3.28Å; I262-T274 HydrophobicContact CG1-CG2 4.07Å; T274-S276 PolarHBondContact O-N 2.97Å; T274-S276 VanDerWaalsContact O-N 3.14Å
275L90.2Very high91Very high2 Ų254 Ų541%0.0131%0.312CS..EExtended strand (participates in β ladder)trans-71.2105.7166.3-47.8-178.2000106.7V261 I263 L296 F306 N311V261-L275 HydrophobicContact CB-CB 4.1Å; V261-L275 HydrophobicContact CB-CD1 4.11Å; V261-L275 HydrophobicContact CB-CG 4.26Å; V261-L275 HydrophobicContact CG1-CD1 4.3Å; V261-L275 PolarHBondContact N-O 2.97Å; V261-L275 VanDerWaalsContact N-O 3.14Å; V261-L275 PolarHBondContact O-N 2.99Å; I263-L275 HydrophobicContact CD1-CD2 4.37Å; I263-L275 HydrophobicContact CD1-CG 4.49Å; L275-L296 HydrophobicContact CD1-CD1 4.4Å; L275-F306 HydrophobicContact CB-CD1 4.37Å; L275-F306 HydrophobicContact CB-CE1 4.34Å; L275-F306 HydrophobicContact CD1-CB 3.95Å; L275-F306 HydrophobicContact CD1-CD1 4.08Å; L275-F306 HydrophobicContact CD1-CD2 4.46Å; L275-F306 HydrophobicContact CD1-CG 3.93Å; L275-F306 HydrophobicContact CD2-CD1 4Å; L275-F306 HydrophobicContact CG-CD1 4.38Å; L275-N311 HydrophobicContact CD2-CB 3.68Å; L275-N311 WeakPolarHBondContact CD2-OD1 3.24Å
276S77.6Confident91.1Very high87 Ų8753.8 Ų53.861%0.60831%0.312SS*.  trans-120.5161.6-176.155.50000110.4T274T274-S276 PolarHBondContact O-N 2.97Å; T274-S276 VanDerWaalsContact O-N 3.14Å
277G79.4Confident91.3Very high56 Ų5653.3 Ų53.358%0.57731%0.311SS*.  trans92.19.7-172.600000114.5M279G277-M279 WeakPolarHBondContact O-CE 3.42Å
278L89.3Confident91.5Very high7 Ų744.9 Ų44.94%0.03727%0.272CS..  trans-70.3143.3161.1-49.4174.1000108.6F259 V261 V282 L296 K304 F306F259-L278 HydrophobicContact CB-CB 4.37Å; F259-L278 WeakPolarHBondContact CB-O 3.33Å; F259-L278 WeakPolarHBondContact O-CB 3.11Å; V261-L278 HydrophobicContact CG2-CD1 4.24Å; L278-V282 HydrophobicContact CD1-CG2 3.64Å; L278-L296 HydrophobicContact CD1-CD1 4.01Å; L278-L296 HydrophobicContact CD2-CD1 4.28Å; L278-K304 HydrophobicContact CD2-CD 4.24Å; L278-F306 HydrophobicContact CD2-CE2 4Å; L278-F306 HydrophobicContact CD2-CZ 3.85Å
279M91.5Very high91.6Very high140 Ų14044.4 Ų44.469%0.6927%0.272SS*.  trans-103.73.8-175.1-64-69.1111.700113.1G277G277-M279 WeakPolarHBondContact O-CE 3.42Å
280A94.8Very high91.6Very high7 Ų747.9 Ų47.96%0.05829%0.288CS..SBendtrans-153.3164.3-173.700000111.9C298 D300A280-C298 HydrophobicContact CB-CB 4.3Å; A280-D300 HydrophobicContact CB-CB 3.6Å; A280-D300 VanDerWaalsContact CB-CG 3.47Å
281P95.8Very high91.6Very high29 Ų2944.4 Ų44.419%0.18827%0.27CS..  trans-54.8137.4174.6-28.336.3000113.1E257 F259 C298 E299E257-P281 HydrophobicContact CB-CB 4.34Å; E257-P281 HydrophobicContact CG-CB 4.29Å; F259-P281 HydrophobicContact CD1-CG 4.2Å; F259-P281 HydrophobicContact CE1-CG 3.86Å; P281-C298 CarbonylContact O-C 3.6Å; P281-C298 VanDerWaalsContact O-CA 3.27Å; P281-C298 WeakPolarHBondContact O-CA 3.42Å; P281-E299 HydrophobicContact CB-CB 4.44Å; P281-E299 HydrophobicContact CB-CG 4.13Å; P281-E299 PolarHBondContact O-N 2.83Å
282V96.2Very high91.4Very high0 Ų042.9 Ų42.90%026%0.262CS..EExtended strand (participates in β ladder)trans-73.1128.5170.2-1770000108.7T241 S256 V261 L278T241-V282 WeakPolarHBondContact CB-O 3.3Å; T241-V282 PolarHBondContact OG1-O 3.32Å; S256-V282 PolarHBondContact O-N 2.83Å; S256-V282 VanDerWaalsContact O-N 3.16Å; V261-V282 HydrophobicContact CG2-CG1 4.38Å; V261-V282 HydrophobicContact CG2-CG2 3.83Å; L278-V282 HydrophobicContact CD1-CG2 3.64Å
283K94.9Very high91.4Very high89 Ų8940.2 Ų40.239%0.38725%0.247SC..EExtended strand (participates in β ladder)trans-102.8-43.4-178.1-166.255.5161.1-157.90113.6S297 E299K283-S297 PolarHBondContact N-O 2.55Å; K283-E299 HydrophobicContact CB-CG 4.32Å; K283-E299 HydrophobicContact CD-CG 4.29Å; K283-E299 WeakPolarHBondContact CE-OE1 3.44Å; K283-E299 IonicContact NZ-OE1 3.88Å; K283-E299 PolarHBondContact NZ-OE1 2.91Å
284A94.8Very high91.6Very high14 Ų1439.1 Ų39.112%0.11624%0.24CC..EExtended strand (participates in β ladder)trans-144157.1174.700000110.9L296 S297 L327A284-L296 WeakPolarHBondContact O-CA 3.22Å; A284-S297 PolarHBondContact N-O 3.03Å; A284-S297 PolarHBondContact N-OG 2.95Å; A284-S297 PolarHBondContact O-N 3.25Å; A284-L327 HydrophobicContact CB-CB 4.24Å; A284-L327 HydrophobicContact CB-CD1 4.13Å; A284-L327 HydrophobicContact CB-CG 4.18Å
285L96.2Very high91.7Very high20 Ų2036.3 Ų36.311%0.10522%0.222CC..EExtended strand (participates in β ladder)trans-141.6132.6-175.8161.866000108.3A242 A244 L253 V287 A294 V295 L296A242-L285 HydrophobicContact CB-CB 3.77Å; A244-L285 HydrophobicContact CB-CD2 3.82Å; A244-L285 HydrophobicContact CB-CG 3.82Å; L253-L285 HydrophobicContact CB-CD1 4.37Å; L253-L285 HydrophobicContact CB-CD2 3.78Å; L253-L285 HydrophobicContact CD2-CD1 4.31Å; L253-L285 VanDerWaalsContact O-CD2 3.28Å; L253-L285 WeakPolarHBondContact O-CD2 2.97Å; L285-V287 HydrophobicContact CD1-CG2 4.37Å; L285-A294 HydrophobicContact CD1-CB 4.32Å; L285-V295 WeakPolarHBondContact CA-O 3.43Å; L285-L296 HydrophobicContact CB-CD2 4.24Å; L285-L296 HydrophobicContact CD1-CD2 3.46Å; L285-L296 VanDerWaalsContact CD1-CD2 3.46Å; L285-L296 HydrophobicContact CG-CD2 4.4Å
286A95.9Very high92Very high13 Ų1336.2 Ų36.211%0.10722%0.222CC..EExtended strand (participates in β ladder)trans-134.7155.4170.300000110.4A294 V295 L327 I329A286-A294 CarbonylContact O-C 3.52Å; A286-A294 WeakPolarHBondContact O-CA 3.13Å; A286-V295 PolarHBondContact N-O 3.02Å; A286-V295 PolarHBondContact O-N 2.78Å; A286-L327 HydrophobicContact CB-CB 4.38Å; A286-I329 HydrophobicContact CB-CD1 3.86Å; A286-I329 HydrophobicContact CB-CG1 3.84Å
287V94.8Very high92.9Very high28 Ų2832.1 Ų32.117%0.1719%0.193CC..EExtended strand (participates in β ladder)trans-132.8141.6-177.6173.60000108.9A244 L253 L285 F293 A294 I308A244-V287 HydrophobicContact CB-CG2 3.84Å; L253-V287 HydrophobicContact CD1-CG2 4.31Å; L253-V287 HydrophobicContact CD2-CG2 3.96Å; L285-V287 HydrophobicContact CD1-CG2 4.37Å; V287-F293 WeakPolarHBondContact CA-O 3.24Å; V287-A294 HydrophobicContact CG2-CB 4.38Å; V287-I308 HydrophobicContact CG1-CD1 3.62Å; V287-I308 HydrophobicContact CG2-CD1 4.19Å
288T93.2Very high93.6Very high2 Ų229.6 Ų29.61%0.01217%0.166CC..  trans-67.7151.6176.246.40000112.1N290 D291 A292 F293 I329 D333 L350T288-N290 WeakPolarHBondContact CB-OD1 3.2Å; T288-N290 PolarHBondContact O-N 2.84Å; T288-N290 PolarHBondContact OG1-OD1 3.06Å; T288-D291 PolarHBondContact O-N 2.98Å; T288-A292 PolarHBondContact OG1-N 3.15Å; T288-F293 HydrophobicContact CG2-CB 4.01Å; T288-F293 HydrophobicContact CG2-CD2 4.13Å; T288-F293 PolarHBondContact N-O 3.02Å; T288-F293 PolarHBondContact OG1-N 2.85Å; T288-F293 PolarHBondContact OG1-O 3.35Å; T288-I329 HydrophobicContact CG2-CD1 4.15Å; T288-I329 HydrophobicContact CG2-CG2 4.02Å; T288-D333 WeakPolarHBondContact CA-OD1 3.33Å; T288-D333 VanDerWaalsContact CB-OD1 3.27Å; T288-D333 WeakPolarHBondContact CB-OD1 3.48Å; T288-D333 HydrophobicContact CG2-CB 4.01Å; T288-L350 HydrophobicContact CG2-CD2 3.45Å; T288-L350 VanDerWaalsContact CG2-CD2 3.45Å
289S89.3Confident93.8Very high78 Ų7832.7 Ų32.755%0.54518%0.181SC..THydrogen-bonded Turntrans-63.8-24.617881.90000113.4D333S289-D333 WeakPolarHBondContact CA-OD2 3.45Å; S289-D333 WeakPolarHBondContact CB-OD2 3.31Å; S289-D333 VanDerWaalsContact N-CG 3.32Å; S289-D333 PolarHBondContact N-OD1 3.33Å; S289-D333 PolarHBondContact N-OD2 3.39Å; S289-D333 VanDerWaalsContact N-OD2 3.11Å; S289-D333 PolarHBondContact OG-OD2 3.23Å
290N87.8Confident93.9Very high85 Ų8529.4 Ų29.446%0.45517%0.166SC..THydrogen-bonded Turntrans-84.54.1172.666.728.8000115.1T288 A292 D333T288-N290 WeakPolarHBondContact CB-OD1 3.2Å; T288-N290 PolarHBondContact O-N 2.84Å; T288-N290 PolarHBondContact OG1-OD1 3.06Å; N290-A292 PolarHBondContact O-N 3.33Å; N290-A292 WeakPolarHBondContact OD1-CB 3.38Å; N290-A292 PolarHBondContact OD1-N 3.34Å; N290-D333 WeakPolarHBondContact CB-OD2 3.42Å; N290-D333 VanDerWaalsContact CG-OD2 3.23Å; N290-D333 PolarHBondContact N-OD2 2.97Å; N290-D333 WeakPolarHBondContact ND2-CB 3.37Å; N290-D333 PolarHBondContact ND2-OD2 3.34Å
291D91.7Very high93.8Very high33 Ų3333.1 Ų33.118%0.17618%0.182CC..SBendtrans5812.9179.9-60.8-44.3000116.2T246 S247 T288T246-D291 WeakPolarHBondContact CA-OD1 3.39Å; T246-D291 WeakPolarHBondContact CB-OD1 3.44Å; T246-D291 HydrophobicContact CG2-CB 4.18Å; T246-D291 WeakPolarHBondContact CG2-OD1 3.32Å; S247-D291 VanDerWaalsContact CB-OD2 3.32Å; S247-D291 WeakPolarHBondContact CB-OD2 3.2Å; S247-D291 PolarHBondContact N-OD1 3.09Å; S247-D291 PolarHBondContact N-OD2 2.58Å; S247-D291 VanDerWaalsContact N-OD2 3.17Å; S247-D291 PolarHBondContact OG-OD2 3.24Å; T288-D291 PolarHBondContact O-N 2.98Å
292A88.6Confident93.7Very high27 Ų2732.3 Ų32.322%0.22318%0.177CC..SBendtrans-81.3-36-17700000114.3T288 N290 S307 I308T288-A292 PolarHBondContact OG1-N 3.15Å; N290-A292 PolarHBondContact O-N 3.33Å; N290-A292 WeakPolarHBondContact OD1-CB 3.38Å; N290-A292 PolarHBondContact OD1-N 3.34Å; A292-S307 WeakPolarHBondContact O-CA 3.42Å; A292-S307 PolarHBondContact O-OG 3.47Å; A292-I308 PolarHBondContact O-N 3.17Å
293F93.3Very high93.6Very high45 Ų4532.3 Ų32.320%0.19718%0.177CC..EExtended strand (participates in β ladder)trans-130.1142.8-169.5-52.3-59.6000112.5V287 T288 V305 F306 L314 L350 H351V287-F293 WeakPolarHBondContact CA-O 3.24Å; T288-F293 HydrophobicContact CG2-CB 4.01Å; T288-F293 HydrophobicContact CG2-CD2 4.13Å; T288-F293 PolarHBondContact N-O 3.02Å; T288-F293 PolarHBondContact OG1-N 2.85Å; T288-F293 PolarHBondContact OG1-O 3.35Å; F293-V305 HydrophobicContact CB-CG1 4.33Å; F293-F306 CarbonylContact C-O 3.56Å; F293-F306 WeakPolarHBondContact CA-O 3.19Å; F293-L314 HydrophobicContact CD1-CD1 3.55Å; F293-L314 HydrophobicContact CE1-CD1 3.42Å; F293-L314 VanDerWaalsContact CE1-CD1 3.42Å; F293-L350 HydrophobicContact CB-CD2 4.31Å; F293-L350 HydrophobicContact CD2-CD2 3.91Å; F293-L350 HydrophobicContact CG-CD2 4.46Å; F293-H351 AromaticContact CE2-CE1 3.91Å
294A94.9Very high93.6Very high0 Ų029.3 Ų29.30%016%0.164CC..EExtended strand (participates in β ladder)trans-116.6135.9169.800000109.7L253 L285 A286 V287 F306 I308L253-A294 HydrophobicContact CD2-CB 3.79Å; L285-A294 HydrophobicContact CD1-CB 4.32Å; A286-A294 CarbonylContact O-C 3.52Å; A286-A294 WeakPolarHBondContact O-CA 3.13Å; V287-A294 HydrophobicContact CG2-CB 4.38Å; A294-F306 PolarHBondContact N-O 2.88Å; A294-F306 PolarHBondContact O-N 2.84Å; A294-I308 HydrophobicContact CB-CD1 4.1Å; A294-I308 HydrophobicContact CB-CG1 3.9Å
295V96.2Very high93.6Very high0 Ų028.8 Ų28.80%016%0.159CC..EExtended strand (participates in β ladder)trans-114.9130.4177.2-174.70000109.3L285 A286 L303 K304 V305 L317 L327 I329 V336 L350L285-V295 WeakPolarHBondContact CA-O 3.43Å; A286-V295 PolarHBondContact N-O 3.02Å; A286-V295 PolarHBondContact O-N 2.78Å; V295-L303 HydrophobicContact CG1-CD2 3.6Å; V295-K304 WeakPolarHBondContact CA-O 3.34Å; V295-V305 HydrophobicContact CG2-CG1 4.4Å; V295-V305 HydrophobicContact CG2-CG2 4.3Å; V295-L317 HydrophobicContact CG1-CD1 4.41Å; V295-L327 HydrophobicContact CG1-CD1 4.16Å; V295-I329 HydrophobicContact CB-CD1 4.21Å; V295-I329 HydrophobicContact CG2-CD1 3.66Å; V295-I329 HydrophobicContact CG2-CG1 4.26Å; V295-V336 HydrophobicContact CG1-CG1 4.23Å; V295-V336 HydrophobicContact CG2-CG2 4.22Å; V295-L350 HydrophobicContact CG2-CD1 3.52Å
296L96.2Very high93.5Very high0 Ų028.2 Ų28.20%016%0.156CC..EExtended strand (participates in β ladder)trans-121.9135.1-174.4-52179.6000110.2V261 L275 L278 A284 L285 L303 K304 F306V261-L296 HydrophobicContact CG2-CD1 3.74Å; V261-L296 HydrophobicContact CG2-CD2 3.81Å; V261-L296 HydrophobicContact CG2-CG 4.45Å; L275-L296 HydrophobicContact CD1-CD1 4.4Å; L278-L296 HydrophobicContact CD1-CD1 4.01Å; L278-L296 HydrophobicContact CD2-CD1 4.28Å; A284-L296 WeakPolarHBondContact O-CA 3.22Å; L285-L296 HydrophobicContact CB-CD2 4.24Å; L285-L296 HydrophobicContact CD1-CD2 3.46Å; L285-L296 VanDerWaalsContact CD1-CD2 3.46Å; L285-L296 HydrophobicContact CG-CD2 4.4Å; L296-L303 CarbonylContact O-C 3.56Å; L296-L303 WeakPolarHBondContact O-CA 3.48Å; L296-K304 PolarHBondContact N-O 3.29Å; L296-K304 PolarHBondContact O-N 2.61Å; L296-F306 HydrophobicContact CD1-CD2 3.82Å; L296-F306 HydrophobicContact CD1-CE2 3.77Å; L296-F306 HydrophobicContact CG-CD2 4.36Å
297S95.7Very high93.2Very high1 Ų128.3 Ų28.31%0.00716%0.156CC..EExtended strand (participates in β ladder)trans-106.4138.916068.60000109.7K283 A284 V324K283-S297 PolarHBondContact N-O 2.55Å; A284-S297 PolarHBondContact N-O 3.03Å; A284-S297 PolarHBondContact N-OG 2.95Å; A284-S297 PolarHBondContact O-N 3.25Å; S297-V324 PolarHBondContact OG-O 3.2Å
298C94.9Very high92.9Very high3 Ų327.9 Ų27.92%0.0215%0.152CC..EExtended strand (participates in β ladder)trans-118160.5-179.7-60.30000111.2A280 P281 D300 E301 S302A280-C298 HydrophobicContact CB-CB 4.3Å; P281-C298 CarbonylContact O-C 3.6Å; P281-C298 VanDerWaalsContact O-CA 3.27Å; P281-C298 WeakPolarHBondContact O-CA 3.42Å; C298-D300 WeakPolarHBondContact CB-OD1 3.3Å; C298-D300 PolarHBondContact O-N 3.05Å; C298-E301 PolarHBondContact O-N 2.96Å; C298-S302 PolarHBondContact N-O 2.98Å
299E93.4Very high92.6Very high72 Ų7232.8 Ų32.834%0.33619%0.186SC..THydrogen-bonded Turntrans-73.6-5.2-178.8-66.5-158.6158.300114.6P281 K283 E301 K323P281-E299 HydrophobicContact CB-CB 4.44Å; P281-E299 HydrophobicContact CB-CG 4.13Å; P281-E299 PolarHBondContact O-N 2.83Å; K283-E299 HydrophobicContact CB-CG 4.32Å; K283-E299 HydrophobicContact CD-CG 4.29Å; K283-E299 WeakPolarHBondContact CE-OE1 3.44Å; K283-E299 IonicContact NZ-OE1 3.88Å; K283-E299 PolarHBondContact NZ-OE1 2.91Å; E299-E301 VanDerWaalsContact C-N 3.26Å; E299-K323 WeakPolarHBondContact O-CE 3.48Å; E299-K323 PolarHBondContact O-NZ 3.42Å
300D92.6Very high92.5Very high72 Ų7233.4 Ų33.439%0.38519%0.186SC..THydrogen-bonded Turntrans-86.412.9170.261.51.3000113.9A280 C298 S302A280-D300 HydrophobicContact CB-CB 3.6Å; A280-D300 VanDerWaalsContact CB-CG 3.47Å; C298-D300 WeakPolarHBondContact CB-OD1 3.3Å; C298-D300 PolarHBondContact O-N 3.05Å; D300-S302 PolarHBondContact O-N 3.21Å; D300-S302 VanDerWaalsContact OD1-CB 3.26Å; D300-S302 WeakPolarHBondContact OD1-CB 3.33Å; D300-S302 PolarHBondContact OD1-N 2.93Å; D300-S302 PolarHBondContact OD1-OG 3.3Å
301E93.5Very high92.4Very high85 Ų8531.9 Ų31.940%0.39718%0.178SC..SBendtrans70.62.2-174.6-56.5-172.6142.900114.7C298 E299 H320 K322 K323C298-E301 PolarHBondContact O-N 2.96Å; E299-E301 VanDerWaalsContact C-N 3.26Å; E301-H320 PolarHBondContact O-NE2 3.36Å; E301-K322 VanDerWaalsContact OE1-CA 3.31Å; E301-K322 WeakPolarHBondContact OE1-CA 3.4Å; E301-K323 HydrophobicContact CG-CB 4.27Å; E301-K323 HydrophobicContact CG-CD 4.48Å; E301-K323 HydrophobicContact CG-CG 3.39Å; E301-K323 WeakPolarHBondContact OE1-CG 3.31Å; E301-K323 PolarHBondContact OE1-N 3.11Å
302S93.6Very high92.2Very high11 Ų1132.7 Ų32.78%0.07719%0.187CC..  trans-73.6145.2172.8710000112.9C298 D300 K304 E316C298-S302 PolarHBondContact N-O 2.98Å; D300-S302 PolarHBondContact O-N 3.21Å; D300-S302 VanDerWaalsContact OD1-CB 3.26Å; D300-S302 WeakPolarHBondContact OD1-CB 3.33Å; D300-S302 PolarHBondContact OD1-N 2.93Å; D300-S302 PolarHBondContact OD1-OG 3.3Å; S302-K304 VanDerWaalsContact CB-CE 3.45Å; S302-K304 WeakPolarHBondContact OG-CE 3.47Å; S302-E316 VanDerWaalsContact CB-OE1 3.24Å; S302-E316 WeakPolarHBondContact CB-OE1 3.29Å
303L95Very high92.3Very high1 Ų135.4 Ų35.41%0.00519%0.194CC..EExtended strand (participates in β ladder)trans-138.2100.7-175.5-150-175.3000108.6V295 L296 E316 L317 V324 L327 A338 F348V295-L303 HydrophobicContact CG1-CD2 3.6Å; L296-L303 CarbonylContact O-C 3.56Å; L296-L303 WeakPolarHBondContact O-CA 3.48Å; L303-E316 CarbonylContact O-C 3.59Å; L303-E316 WeakPolarHBondContact O-CA 3.25Å; L303-L317 HydrophobicContact CB-CB 4.44Å; L303-L317 HydrophobicContact CD1-CB 4.44Å; L303-L317 HydrophobicContact CD2-CB 4.37Å; L303-L317 HydrophobicContact CD2-CD1 3.9Å; L303-L317 HydrophobicContact CD2-CG 4.31Å; L303-L317 PolarHBondContact O-N 2.92Å; L303-V324 HydrophobicContact CD1-CG2 3.92Å; L303-L327 HydrophobicContact CD1-CD2 4.43Å; L303-L327 HydrophobicContact CD2-CD1 4.46Å; L303-L327 HydrophobicContact CD2-CD2 4.08Å; L303-L327 HydrophobicContact CG-CD2 4.48Å; L303-A338 HydrophobicContact CD1-CB 3.99Å; L303-F348 HydrophobicContact CD1-CE2 4.11Å
304K94.3Very high92Very high26 Ų2637.1 Ų37.111%0.11321%0.205CC..EExtended strand (participates in β ladder)trans-120.8140-158.4-61.4-174.5177.7-152.40112.7L278 V295 L296 S302 F306 E316L278-K304 HydrophobicContact CD2-CD 4.24Å; V295-K304 WeakPolarHBondContact CA-O 3.34Å; L296-K304 PolarHBondContact N-O 3.29Å; L296-K304 PolarHBondContact O-N 2.61Å; S302-K304 VanDerWaalsContact CB-CE 3.45Å; S302-K304 WeakPolarHBondContact OG-CE 3.47Å; K304-F306 HydrophobicContact CB-CD2 4.24Å; K304-F306 HydrophobicContact CB-CE2 3.72Å; K304-F306 HydrophobicContact CD-CE2 4.4Å; K304-E316 VanDerWaalsContact CE-CD 3.47Å; K304-E316 WeakPolarHBondContact CE-OE1 3.41Å; K304-E316 VanDerWaalsContact CE-OE2 3.3Å; K304-E316 WeakPolarHBondContact CE-OE2 3.12Å; K304-E316 HydrophobicContact CG-CG 4.2Å; K304-E316 IonicContact NZ-OE1 3.5Å; K304-E316 IonicContact NZ-OE2 2.83Å; K304-E316 PolarHBondContact NZ-OE2 2.69Å
305V94.3Very high91.7Very high2 Ų239.5 Ų39.51%0.01222%0.218CC..EExtended strand (participates in β ladder)trans-105.3128175.7-1700000109.4F293 V295 L314 L315 L317 L350F293-V305 HydrophobicContact CB-CG1 4.33Å; V295-V305 HydrophobicContact CG2-CG1 4.4Å; V295-V305 HydrophobicContact CG2-CG2 4.3Å; V305-L314 PolarHBondContact O-N 3.15Å; V305-L315 HydrophobicContact CB-CB 4.11Å; V305-L315 HydrophobicContact CG2-CB 4.08Å; V305-L315 PolarHBondContact N-O 3.03Å; V305-L315 PolarHBondContact O-N 2.94Å; V305-L317 HydrophobicContact CG2-CD1 4.31Å; V305-L317 HydrophobicContact CG2-CD2 3.83Å; V305-L317 HydrophobicContact CG2-CG 3.95Å; V305-L350 HydrophobicContact CB-CD1 4.49Å; V305-L350 HydrophobicContact CG1-CD1 3.7Å; V305-L350 HydrophobicContact CG2-CD1 3.91Å
306F93.6Very high91.5Very high9 Ų943.4 Ų43.44%0.03924%0.236CC..EExtended strand (participates in β ladder)trans-120.3146.3176.3-75.1-103.6000110.5L275 L278 F293 A294 L296 K304 S312 Q313L275-F306 HydrophobicContact CB-CD1 4.37Å; L275-F306 HydrophobicContact CB-CE1 4.34Å; L275-F306 HydrophobicContact CD1-CB 3.95Å; L275-F306 HydrophobicContact CD1-CD1 4.08Å; L275-F306 HydrophobicContact CD1-CD2 4.46Å; L275-F306 HydrophobicContact CD1-CG 3.93Å; L275-F306 HydrophobicContact CD2-CD1 4Å; L275-F306 HydrophobicContact CG-CD1 4.38Å; L278-F306 HydrophobicContact CD2-CE2 4Å; L278-F306 HydrophobicContact CD2-CZ 3.85Å; F293-F306 CarbonylContact C-O 3.56Å; F293-F306 WeakPolarHBondContact CA-O 3.19Å; A294-F306 PolarHBondContact N-O 2.88Å; A294-F306 PolarHBondContact O-N 2.84Å; L296-F306 HydrophobicContact CD1-CD2 3.82Å; L296-F306 HydrophobicContact CD1-CE2 3.77Å; L296-F306 HydrophobicContact CG-CD2 4.36Å; K304-F306 HydrophobicContact CB-CD2 4.24Å; K304-F306 HydrophobicContact CB-CE2 3.72Å; K304-F306 HydrophobicContact CD-CE2 4.4Å; F306-S312 WeakPolarHBondContact CA-O 3.49Å; F306-Q313 HydrophobicContact CD1-CB 4.13Å; F306-Q313 VanDerWaalsContact CD1-N 3.32Å; F306-Q313 HydrophobicContact CE1-CB 3.75Å; F306-Q313 HydrophobicContact CE2-CB 4.32Å; F306-Q313 HydrophobicContact CE2-CG 4.36Å; F306-Q313 HydrophobicContact CZ-CB 3.84Å; F306-Q313 HydrophobicContact CZ-CG 4.29Å
307S90.9Very high91.3Very high15 Ų1543.4 Ų43.411%0.10524%0.236CC..EExtended strand (participates in β ladder)trans-80.8131.2162.8-179.60000110.1A292 C309 T310 N311 S312A292-S307 WeakPolarHBondContact O-CA 3.42Å; A292-S307 PolarHBondContact O-OG 3.47Å; S307-C309 VanDerWaalsContact C-N 3.31Å; S307-C309 PolarHBondContact OG-N 2.99Å; S307-T310 VanDerWaalsContact CB-OG1 3.31Å; S307-T310 WeakPolarHBondContact CB-OG1 3.21Å; S307-N311 VanDerWaalsContact O-CA 3.32Å; S307-N311 WeakPolarHBondContact O-CA 3.26Å; S307-N311 PolarHBondContact O-N 3.24Å; S307-S312 PolarHBondContact N-O 3.17Å
308I88.8Confident91Very high18 Ų1847.9 Ų47.99%0.09226%0.263CS..THydrogen-bonded Turntrans-67.7-34.8176.9-65.5178.8000110.6L253 I263 V287 A292 A294L253-I308 HydrophobicContact CD1-CD1 4.47Å; L253-I308 HydrophobicContact CD2-CD1 4.04Å; L253-I308 HydrophobicContact CD2-CG1 4.19Å; I263-I308 HydrophobicContact CD1-CG2 4.27Å; V287-I308 HydrophobicContact CG1-CD1 3.62Å; V287-I308 HydrophobicContact CG2-CD1 4.19Å; A292-I308 PolarHBondContact O-N 3.17Å; A294-I308 HydrophobicContact CB-CD1 4.1Å; A294-I308 HydrophobicContact CB-CG1 3.9Å
309C87Confident90.6Very high106 Ų10649.9 Ų49.972%0.71629%0.285SS*.THydrogen-bonded Turntrans-74.1-40.9-177.5-63.90000113.7S307S307-C309 VanDerWaalsContact C-N 3.31Å; S307-C309 PolarHBondContact OG-N 2.99Å
310T86.4Confident90.4Very high91 Ų9148 Ų4856%0.55828%0.276SS*.THydrogen-bonded Turntrans-99.8-12-177.259.80000113.8S307 S312S307-T310 VanDerWaalsContact CB-OG1 3.31Å; S307-T310 WeakPolarHBondContact CB-OG1 3.21Å; T310-S312 PolarHBondContact O-N 2.97Å; T310-S312 PolarHBondContact OG1-OG 3.27Å
311N85.6Confident90.2Very high53 Ų5350.6 Ų50.628%0.28329%0.286SS..  trans60.215-173.1-59.4-88.5000114.7S273 L275 S307S273-N311 WeakPolarHBondContact CB-OD1 3.44Å; S273-N311 PolarHBondContact OG-OD1 2.92Å; L275-N311 HydrophobicContact CD2-CB 3.68Å; L275-N311 WeakPolarHBondContact CD2-OD1 3.24Å; S307-N311 VanDerWaalsContact O-CA 3.32Å; S307-N311 WeakPolarHBondContact O-CA 3.26Å; S307-N311 PolarHBondContact O-N 3.24Å
312S87.1Confident90.2Very high50 Ų5051 Ų5135%0.3529%0.286SS..  trans-91.6138.8178.758.70000112F306 S307 T310 L314F306-S312 WeakPolarHBondContact CA-O 3.49Å; S307-S312 PolarHBondContact N-O 3.17Å; T310-S312 PolarHBondContact O-N 2.97Å; T310-S312 PolarHBondContact OG1-OG 3.27Å; S312-L314 PolarHBondContact O-N 3.09Å
313Q91.9Very high90.2Very high83 Ų8354.8 Ų54.839%0.38830%0.301SS..EExtended strand (participates in β ladder)trans-59.8134.2161.1-174176.9-18.700108.2F306 E316F306-Q313 HydrophobicContact CD1-CB 4.13Å; F306-Q313 VanDerWaalsContact CD1-N 3.32Å; F306-Q313 HydrophobicContact CE1-CB 3.75Å; F306-Q313 HydrophobicContact CE2-CB 4.32Å; F306-Q313 HydrophobicContact CE2-CG 4.36Å; F306-Q313 HydrophobicContact CZ-CB 3.84Å; F306-Q313 HydrophobicContact CZ-CG 4.29Å; Q313-E316 PolarHBondContact NE2-OE2 3.15Å
314L87.2Confident90.2Very high82 Ų8255 Ų5543%0.42930%0.303SS..EExtended strand (participates in β ladder)trans-107-49.4178.5-58.4178.9000111.1F293 V305 S312F293-L314 HydrophobicContact CD1-CD1 3.55Å; F293-L314 HydrophobicContact CE1-CD1 3.42Å; F293-L314 VanDerWaalsContact CE1-CD1 3.42Å; V305-L314 PolarHBondContact O-N 3.15Å; S312-L314 PolarHBondContact O-N 3.09Å
315L88.3Confident90.1Very high50 Ų5055.8 Ų55.826%0.26231%0.311SS..EExtended strand (participates in β ladder)trans-140.9161.3-172.3-64.1168.7000110.2V305 L350V305-L315 HydrophobicContact CB-CB 4.11Å; V305-L315 HydrophobicContact CG2-CB 4.08Å; V305-L315 PolarHBondContact N-O 3.03Å; V305-L315 PolarHBondContact O-N 2.94Å; L315-L350 VanDerWaalsContact CD1-O 3.28Å; L315-L350 WeakPolarHBondContact CD1-O 3.41Å
316E91.5Very high90.1Very high81 Ų8156.1 Ų56.138%0.37931%0.314SS..EExtended strand (participates in β ladder)trans-127.7115.3167.8-169.3144.9-177.100106.4S302 L303 K304 Q313 T318S302-E316 VanDerWaalsContact CB-OE1 3.24Å; S302-E316 WeakPolarHBondContact CB-OE1 3.29Å; L303-E316 CarbonylContact O-C 3.59Å; L303-E316 WeakPolarHBondContact O-CA 3.25Å; K304-E316 VanDerWaalsContact CE-CD 3.47Å; K304-E316 WeakPolarHBondContact CE-OE1 3.41Å; K304-E316 VanDerWaalsContact CE-OE2 3.3Å; K304-E316 WeakPolarHBondContact CE-OE2 3.12Å; K304-E316 HydrophobicContact CG-CG 4.2Å; K304-E316 IonicContact NZ-OE1 3.5Å; K304-E316 IonicContact NZ-OE2 2.83Å; K304-E316 PolarHBondContact NZ-OE2 2.69Å; Q313-E316 PolarHBondContact NE2-OE2 3.15Å; E316-T318 HydrophobicContact CG-CG2 4.38Å; E316-T318 PolarHBondContact O-N 3.06Å
317L91.5Very high90.2Very high0 Ų056.6 Ų56.60%032%0.316CS..  trans-73.9125.5-178.6-52.8-173.9000107.2V295 L303 V305 H320 V336 F348V295-L317 HydrophobicContact CG1-CD1 4.41Å; L303-L317 HydrophobicContact CB-CB 4.44Å; L303-L317 HydrophobicContact CD1-CB 4.44Å; L303-L317 HydrophobicContact CD2-CB 4.37Å; L303-L317 HydrophobicContact CD2-CD1 3.9Å; L303-L317 HydrophobicContact CD2-CG 4.31Å; L303-L317 PolarHBondContact O-N 2.92Å; V305-L317 HydrophobicContact CG2-CD1 4.31Å; V305-L317 HydrophobicContact CG2-CD2 3.83Å; V305-L317 HydrophobicContact CG2-CG 3.95Å; L317-H320 PolarHBondContact O-CE1 3.48Å; L317-V336 HydrophobicContact CD1-CB 4.2Å; L317-V336 HydrophobicContact CD1-CG1 4.3Å; L317-V336 HydrophobicContact CD1-CG2 4.12Å; L317-F348 HydrophobicContact CB-CD1 4.02Å; L317-F348 HydrophobicContact CB-CD2 4.41Å; L317-F348 HydrophobicContact CB-CE1 4.15Å; L317-F348 HydrophobicContact CB-CG 4.16Å; L317-F348 HydrophobicContact CB-CZ 4.38Å; L317-F348 HydrophobicContact CD1-CB 3.98Å; L317-F348 HydrophobicContact CD1-CD2 4.1Å; L317-F348 HydrophobicContact CD1-CG 4.05Å; L317-F348 HydrophobicContact CD2-CB 4.45Å
318T89.7Confident90.4Very high95 Ų9557.5 Ų57.558%0.58332%0.32SS*.  trans-132.4145.7-172.956.10000111.8E316E316-T318 HydrophobicContact CG-CG2 4.38Å; E316-T318 PolarHBondContact O-N 3.06Å
319G86.2Confident90.6Very high46 Ų4657.4 Ų57.447%0.47432%0.319SS..  trans122.8-7.8-176.600000114.6
320H89.7Confident90.8Very high31 Ų3152.6 Ų52.614%0.14429%0.287CS..  trans-74.2142.316556-79.1000111.3E301 L317 Y346 F348E301-H320 PolarHBondContact O-NE2 3.36Å; L317-H320 PolarHBondContact O-CE1 3.48Å; H320-Y346 HydrophobicContact CB-CD1 4.09Å; H320-Y346 HydrophobicContact CB-CD2 3.94Å; H320-Y346 HydrophobicContact CB-CE1 4.03Å; H320-Y346 HydrophobicContact CB-CE2 3.89Å; H320-Y346 HydrophobicContact CB-CG 4.04Å; H320-F348 HydrophobicContact CB-CZ 4.25Å; H320-F348 AromaticContact ND1-CZ 3.75Å
321E89Confident90.7Very high127 Ų12754.5 Ų54.559%0.59329%0.288SS*.  trans-88.4-15.8-172.4-69.8168.6-134.800114.8K344 Y346E321-K344 IonicContact OE1-NZ 2.63Å; E321-K344 PolarHBondContact OE1-NZ 2.93Å; E321-K344 IonicContact OE2-NZ 2.85Å; E321-K344 PolarHBondContact OE2-NZ 3.37Å; E321-Y346 PolarHBondContact N-OH 3.03Å; E321-Y346 VanDerWaalsContact N-OH 3.16Å
322K92.4Very high90.5Very high94 Ų9455 Ų5541%0.40929%0.29SS..SBendtrans-155.1170-176.1-56.2-169.5-161.6167.10112.7E301 V324 I341 D342E301-K322 VanDerWaalsContact OE1-CA 3.31Å; E301-K322 WeakPolarHBondContact OE1-CA 3.4Å; K322-V324 PolarHBondContact O-N 2.68Å; K322-I341 HydrophobicContact CB-CG2 3.68Å; K322-I341 HydrophobicContact CD-CG2 3.92Å; K322-I341 HydrophobicContact CG-CG2 4.47Å; K322-D342 HydrophobicContact CD-CB 3.87Å; K322-D342 HydrophobicContact CG-CB 4.31Å
323K93.4Very high90.5Very high90 Ų9053.2 Ų53.239%0.39128%0.277SS..  trans-37.4127.8171.3-63.6-176.8-167.4-137.90113.6E299 E301 I341E299-K323 WeakPolarHBondContact O-CE 3.48Å; E299-K323 PolarHBondContact O-NZ 3.42Å; E301-K323 HydrophobicContact CG-CB 4.27Å; E301-K323 HydrophobicContact CG-CD 4.48Å; E301-K323 HydrophobicContact CG-CG 3.39Å; E301-K323 WeakPolarHBondContact OE1-CG 3.31Å; E301-K323 PolarHBondContact OE1-N 3.11Å; K323-I341 HydrophobicContact CB-CG2 4.15Å; K323-I341 PolarHBondContact O-N 2.9Å
324V95Very high90.2Very high6 Ų651.5 Ų51.54%0.03627%0.273CS..EExtended strand (participates in β ladder)trans-91.8119.7175170.30000110.3S297 L303 K322 S326 L327 A338 G339S297-V324 PolarHBondContact OG-O 3.2Å; L303-V324 HydrophobicContact CD1-CG2 3.92Å; K322-V324 PolarHBondContact O-N 2.68Å; V324-S326 VanDerWaalsContact CG1-O 3.24Å; V324-S326 WeakPolarHBondContact CG1-O 3.45Å; V324-L327 HydrophobicContact CG1-CD2 3.84Å; V324-L327 HydrophobicContact CG1-CG 4.06Å; V324-A338 HydrophobicContact CG1-CB 3.85Å; V324-A338 HydrophobicContact CG2-CB 4.08Å; V324-G339 CarbonylContact C-O 3.56Å; V324-G339 WeakPolarHBondContact CA-O 3.29Å
325C92.4Very high90.4Very high42 Ų4250 Ų5028%0.28426%0.262SS..EExtended strand (participates in β ladder)trans-94-22.6-176.3-630000113.6G339C325-G339 PolarHBondContact N-O 3.23Å
326S93.9Very high90.6Very high10 Ų1047.7 Ų47.77%0.0725%0.25CC..EExtended strand (participates in β ladder)trans-143.7147.4178.157.50000111.9V324 G339 V366V324-S326 VanDerWaalsContact CG1-O 3.24Å; V324-S326 WeakPolarHBondContact CG1-O 3.45Å; S326-G339 PolarHBondContact N-O 2.93Å; S326-G339 PolarHBondContact O-N 3.09Å; S326-V366 PolarHBondContact OG-O 3.37Å
327L95.7Very high90.8Very high19 Ų1944.4 Ų44.410%0.09923%0.234CC..EExtended strand (participates in β ladder)trans-134.3143.9-179.6-76176000110.1A284 A286 V295 L303 V324 V336 A338A284-L327 HydrophobicContact CB-CB 4.24Å; A284-L327 HydrophobicContact CB-CD1 4.13Å; A284-L327 HydrophobicContact CB-CG 4.18Å; A286-L327 HydrophobicContact CB-CB 4.38Å; V295-L327 HydrophobicContact CG1-CD1 4.16Å; L303-L327 HydrophobicContact CD1-CD2 4.43Å; L303-L327 HydrophobicContact CD2-CD1 4.46Å; L303-L327 HydrophobicContact CD2-CD2 4.08Å; L303-L327 HydrophobicContact CG-CD2 4.48Å; V324-L327 HydrophobicContact CG1-CD2 3.84Å; V324-L327 HydrophobicContact CG1-CG 4.06Å; L327-V336 HydrophobicContact CD2-CG1 4.28Å; L327-A338 HydrophobicContact CD2-CB 3.78Å
328I95.3Very high91Very high33 Ų3344.4 Ų44.417%0.16923%0.234CC..EExtended strand (participates in β ladder)trans-151.4145.8163.6-166.3162.4000110.8F337 L369 L371 L378I328-F337 HydrophobicContact CG2-CB 3.95Å; I328-F337 HydrophobicContact CG2-CD2 4.37Å; I328-F337 PolarHBondContact N-O 3.44Å; I328-F337 PolarHBondContact O-N 3.03Å; I328-L369 HydrophobicContact CB-CB 4.37Å; I328-L369 HydrophobicContact CG2-CB 3.77Å; I328-L371 HydrophobicContact CD1-CB 4.02Å; I328-L371 HydrophobicContact CD1-CD1 3.99Å; I328-L371 HydrophobicContact CD1-CG 3.86Å; I328-L371 HydrophobicContact CG1-CD1 3.94Å; I328-L371 HydrophobicContact CG1-CG 4.26Å; I328-L371 HydrophobicContact CG2-CD1 4.43Å; I328-L371 HydrophobicContact CG2-CG 4.34Å; I328-L378 HydrophobicContact CG2-CD1 3.73Å
329I93.7Very high91.2Very high16 Ų1639.9 Ų39.98%0.08221%0.207CC..EExtended strand (participates in β ladder)trans-100.5139.6178-60.8172.3000109A286 T288 V295 V336 L371A286-I329 HydrophobicContact CB-CD1 3.86Å; A286-I329 HydrophobicContact CB-CG1 3.84Å; T288-I329 HydrophobicContact CG2-CD1 4.15Å; T288-I329 HydrophobicContact CG2-CG2 4.02Å; V295-I329 HydrophobicContact CB-CD1 4.21Å; V295-I329 HydrophobicContact CG2-CD1 3.66Å; V295-I329 HydrophobicContact CG2-CG1 4.26Å; I329-V336 HydrophobicContact CG1-CG2 4.42Å; I329-L371 WeakPolarHBondContact O-CD1 3.26Å
330A90.7Very high91.5Very high5 Ų537.7 Ų37.74%0.04118%0.184CC..  trans-71.7155.4179.500000112D332 D333 R335 F337A330-D332 WeakPolarHBondContact CB-OD1 3.47Å; A330-D332 PolarHBondContact O-N 3.44Å; A330-D332 VanDerWaalsContact O-N 3.12Å; A330-D333 PolarHBondContact O-N 2.82Å; A330-R335 HydrophobicContact CB-CB 3.93Å; A330-R335 WeakPolarHBondContact CB-O 3.31Å; A330-R335 PolarHBondContact N-O 3.36Å; A330-F337 HydrophobicContact CB-CE2 3.98Å
331K84.6Confident91.6Very high132 Ų13240.4 Ų40.457%0.57420%0.199SC*.THydrogen-bonded Turntrans-70.6-3-178.6-75.1-158166.7-1570115.4D333 T373K331-D333 VanDerWaalsContact C-N 3.32Å; K331-T373 WeakPolarHBondContact CE-O 3.23Å; K331-T373 PolarHBondContact NZ-O 3.15Å
332D81.8Confident91.7Very high64 Ų6435.8 Ų35.834%0.34218%0.178SC..THydrogen-bonded Turntrans-83.5-10168.552.527.9000112.6A330 C334 R335A330-D332 WeakPolarHBondContact CB-OD1 3.47Å; A330-D332 PolarHBondContact O-N 3.44Å; A330-D332 VanDerWaalsContact O-N 3.12Å; D332-C334 HydrophobicContact CB-CB 4.37Å; D332-C334 PolarHBondContact O-N 3.43Å; D332-C334 VanDerWaalsContact O-N 3.09Å; D332-C334 PolarHBondContact O-SG 3.24Å; D332-C334 PolarHBondContact OD1-N 3.19Å; D332-R335 PolarHBondContact OD1-N 3.22Å; D332-R335 IonicContact OD2-CZ 3.67Å; D332-R335 IonicContact OD2-NE 3.7Å; D332-R335 PolarHBondContact OD2-NE 3.05Å; D332-R335 IonicContact OD2-NH2 3.8Å; D332-R335 PolarHBondContact OD2-NH2 3.36Å
333D86.7Confident91.5Very high11 Ų1131.3 Ų31.36%0.05916%0.159CC..SBendtrans53.915.1-168.3-71.6-29.9000114.4T288 S289 N290 A330 K331 L350T288-D333 WeakPolarHBondContact CA-OD1 3.33Å; T288-D333 VanDerWaalsContact CB-OD1 3.27Å; T288-D333 WeakPolarHBondContact CB-OD1 3.48Å; T288-D333 HydrophobicContact CG2-CB 4.01Å; S289-D333 WeakPolarHBondContact CA-OD2 3.45Å; S289-D333 WeakPolarHBondContact CB-OD2 3.31Å; S289-D333 VanDerWaalsContact N-CG 3.32Å; S289-D333 PolarHBondContact N-OD1 3.33Å; S289-D333 PolarHBondContact N-OD2 3.39Å; S289-D333 VanDerWaalsContact N-OD2 3.11Å; S289-D333 PolarHBondContact OG-OD2 3.23Å; N290-D333 WeakPolarHBondContact CB-OD2 3.42Å; N290-D333 VanDerWaalsContact CG-OD2 3.23Å; N290-D333 PolarHBondContact N-OD2 2.97Å; N290-D333 WeakPolarHBondContact ND2-CB 3.37Å; N290-D333 PolarHBondContact ND2-OD2 3.34Å; A330-D333 PolarHBondContact O-N 2.82Å; K331-D333 VanDerWaalsContact C-N 3.32Å; D333-L350 VanDerWaalsContact O-CD2 3.3Å; D333-L350 WeakPolarHBondContact O-CD2 3.48Å
334C86.5Confident91.5Very high47 Ų4728.3 Ų28.332%0.31815%0.146SC..SBendtrans-105.4-20.2177.7-63.20000112.5D332 L350D332-C334 HydrophobicContact CB-CB 4.37Å; D332-C334 PolarHBondContact O-N 3.43Å; D332-C334 VanDerWaalsContact O-N 3.09Å; D332-C334 PolarHBondContact O-SG 3.24Å; D332-C334 PolarHBondContact OD1-N 3.19Å; C334-L350 WeakPolarHBondContact O-CB 3.41Å; C334-L350 PolarHBondContact O-N 3.16Å
335R90.5Very high91.3Very high51 Ų5128.3 Ų28.319%0.19215%0.146CC..EExtended strand (participates in β ladder)trans-125.8144.2-173.6-69.9178.3-70.9160.81.2114.4A330 D332 F348 L356 T391A330-R335 HydrophobicContact CB-CB 3.93Å; A330-R335 WeakPolarHBondContact CB-O 3.31Å; A330-R335 PolarHBondContact N-O 3.36Å; D332-R335 PolarHBondContact OD1-N 3.22Å; D332-R335 IonicContact OD2-CZ 3.67Å; D332-R335 IonicContact OD2-NE 3.7Å; D332-R335 PolarHBondContact OD2-NE 3.05Å; D332-R335 IonicContact OD2-NH2 3.8Å; D332-R335 PolarHBondContact OD2-NH2 3.36Å; R335-F348 CarbonylContact C-O 3.57Å; R335-F348 VanDerWaalsContact CA-O 3.29Å; R335-F348 WeakPolarHBondContact CA-O 3.18Å; R335-L356 HydrophobicContact CG-CD1 3.77Å; R335-T391 PolarHBondContact NH1-O 2.84Å; R335-T391 PolarHBondContact NH2-O 3.33Å
336V93.3Very high91.3Very high1 Ų126.3 Ų26.31%0.00613%0.132CC..EExtended strand (participates in β ladder)trans-116.8134.8177.5-171.70000109.9V295 L317 L327 I329 C347 F348 L350V295-V336 HydrophobicContact CG1-CG1 4.23Å; V295-V336 HydrophobicContact CG2-CG2 4.22Å; L317-V336 HydrophobicContact CD1-CB 4.2Å; L317-V336 HydrophobicContact CD1-CG1 4.3Å; L317-V336 HydrophobicContact CD1-CG2 4.12Å; L327-V336 HydrophobicContact CD2-CG1 4.28Å; I329-V336 HydrophobicContact CG1-CG2 4.42Å; V336-C347 CarbonylContact O-C 3.57Å; V336-C347 WeakPolarHBondContact O-CA 3.24Å; V336-F348 HydrophobicContact CB-CB 4.42Å; V336-F348 PolarHBondContact N-O 3.02Å; V336-F348 PolarHBondContact O-N 2.81Å; V336-L350 HydrophobicContact CG2-CB 4.04Å; V336-L350 HydrophobicContact CG2-CD1 3.62Å; V336-L350 HydrophobicContact CG2-CG 4.34Å
337F94.9Very high91.3Very high13 Ų1326.3 Ų26.36%0.05713%0.132CC..EExtended strand (participates in β ladder)trans-108.1127.3169.2-61.4-73.3000110.5I328 A330 V345 Y346 C347 L369 L371 L378 T391I328-F337 HydrophobicContact CG2-CB 3.95Å; I328-F337 HydrophobicContact CG2-CD2 4.37Å; I328-F337 PolarHBondContact N-O 3.44Å; I328-F337 PolarHBondContact O-N 3.03Å; A330-F337 HydrophobicContact CB-CE2 3.98Å; F337-V345 HydrophobicContact CB-CG1 4.48Å; F337-V345 HydrophobicContact CD1-CG1 4.39Å; F337-Y346 WeakPolarHBondContact CA-O 3.48Å; F337-C347 HydrophobicContact CD1-CB 3.85Å; F337-C347 HydrophobicContact CE1-CB 3.78Å; F337-C347 WeakPolarHBondContact CE1-SG 3.3Å; F337-L369 HydrophobicContact CB-CD1 4.22Å; F337-L371 HydrophobicContact CE2-CD2 4.31Å; F337-L378 HydrophobicContact CB-CD1 4.19Å; F337-L378 HydrophobicContact CB-CD2 3.98Å; F337-L378 HydrophobicContact CD1-CD2 3.57Å; F337-L378 HydrophobicContact CD2-CD1 3.94Å; F337-L378 HydrophobicContact CD2-CD2 4.06Å; F337-L378 HydrophobicContact CE1-CD2 3.98Å; F337-L378 HydrophobicContact CE2-CD2 4.43Å; F337-L378 HydrophobicContact CG-CD1 4.09Å; F337-L378 HydrophobicContact CG-CD2 3.6Å; F337-L378 HydrophobicContact CG-CG 4.47Å; F337-L378 HydrophobicContact CZ-CD2 4.4Å; F337-T391 HydrophobicContact CE2-CG2 3.96Å; F337-T391 HydrophobicContact CZ-CG2 3.94Å
338A95Very high91Very high0 Ų025.4 Ų25.40%013%0.127CC..EExtended strand (participates in β ladder)trans-123.6125.3-177.400000111.1L303 V324 L327 V345 Y346 F348L303-A338 HydrophobicContact CD1-CB 3.99Å; V324-A338 HydrophobicContact CG1-CB 3.85Å; V324-A338 HydrophobicContact CG2-CB 4.08Å; L327-A338 HydrophobicContact CD2-CB 3.78Å; A338-V345 WeakPolarHBondContact O-CA 3.33Å; A338-Y346 PolarHBondContact N-O 2.88Å; A338-Y346 PolarHBondContact O-N 2.88Å; A338-F348 HydrophobicContact CB-CD2 4.48Å; A338-F348 HydrophobicContact CB-CE2 4.1Å
339G93.8Very high90.4Very high0 Ų025.4 Ų25.40%013%0.128CC..EExtended strand (participates in β ladder)trans-96.8112.9-178.800000111.4V324 C325 S326 L369V324-G339 CarbonylContact C-O 3.56Å; V324-G339 WeakPolarHBondContact CA-O 3.29Å; C325-G339 PolarHBondContact N-O 3.23Å; S326-G339 PolarHBondContact N-O 2.93Å; S326-G339 PolarHBondContact O-N 3.09Å; G339-L369 VanDerWaalsContact N-CD1 3.33Å
340G92.9Very high90Very high0 Ų024.9 Ų24.90%013%0.125CC..EExtended strand (participates in β ladder)trans-85.2154.1-177.700000114D342 G343 K344 V366G340-D342 WeakPolarHBondContact CA-OD1 3.29Å; G340-D342 PolarHBondContact O-N 3.32Å; G340-D342 VanDerWaalsContact O-N 3.16Å; G340-G343 PolarHBondContact O-N 3.05Å; G340-K344 PolarHBondContact N-O 3.21Å; G340-V366 PolarHBondContact O-N 2.99Å
341I92.4Very high89.5Confident87 Ų8729.2 Ų29.245%0.44614%0.144SC..THydrogen-bonded Turntrans-69-1169.9-158.2168.2000113.1K322 K323K322-I341 HydrophobicContact CB-CG2 3.68Å; K322-I341 HydrophobicContact CD-CG2 3.92Å; K322-I341 HydrophobicContact CG-CG2 4.47Å; K323-I341 HydrophobicContact CB-CG2 4.15Å; K323-I341 PolarHBondContact O-N 2.9Å
342D91.4Very high89.2Confident30 Ų3026.6 Ų26.616%0.1614%0.139CC..THydrogen-bonded Turntrans-94.24.717464.4-16.3000114.2K322 G340 K344 Y346K322-D342 HydrophobicContact CD-CB 3.87Å; K322-D342 HydrophobicContact CG-CB 4.31Å; G340-D342 WeakPolarHBondContact CA-OD1 3.29Å; G340-D342 PolarHBondContact O-N 3.32Å; G340-D342 VanDerWaalsContact O-N 3.16Å; D342-K344 VanDerWaalsContact C-N 3.29Å; D342-K344 PolarHBondContact O-N 2.76Å; D342-K344 WeakPolarHBondContact OD1-CB 3.39Å; D342-K344 PolarHBondContact OD1-N 3.12Å; D342-K344 VanDerWaalsContact OD1-N 3.15Å; D342-K344 WeakPolarHBondContact OD2-CD 3.37Å; D342-K344 WeakPolarHBondContact OD2-CE 3.5Å; D342-K344 WeakPolarHBondContact OD2-CG 3.33Å; D342-K344 IonicContact OD2-NZ 3.83Å; D342-K344 PolarHBondContact OD2-NZ 2.95Å; D342-Y346 PolarHBondContact OD2-OH 2.77Å
343G88.7Confident88.9Confident1 Ų124 Ų241%0.0113%0.127CC..SBendtrans7517.1-177.300000113.9G340 C361 H362 D364G340-G343 PolarHBondContact O-N 3.05Å; G343-C361 PolarHBondContact O-N 2.99Å; G343-C361 VanDerWaalsContact O-N 3.12Å; G343-C361 PolarHBondContact O-SG 2.81Å; G343-H362 PolarHBondContact O-N 2.86Å; G343-H362 VanDerWaalsContact O-N 3.07Å; G343-D364 VanDerWaalsContact CA-O 3.29Å; G343-D364 WeakPolarHBondContact CA-O 3.49Å
344K92Very high88.7Confident26 Ų2628.1 Ų28.111%0.11315%0.15CC..EExtended strand (participates in β ladder)trans-102.6151.5173.4-54.9-164.3-157.3109.10112.2E321 G340 D342 Y346 T358 Q359 T360 V366E321-K344 IonicContact OE1-NZ 2.63Å; E321-K344 PolarHBondContact OE1-NZ 2.93Å; E321-K344 IonicContact OE2-NZ 2.85Å; E321-K344 PolarHBondContact OE2-NZ 3.37Å; G340-K344 PolarHBondContact N-O 3.21Å; D342-K344 VanDerWaalsContact C-N 3.29Å; D342-K344 PolarHBondContact O-N 2.76Å; D342-K344 WeakPolarHBondContact OD1-CB 3.39Å; D342-K344 PolarHBondContact OD1-N 3.12Å; D342-K344 VanDerWaalsContact OD1-N 3.15Å; D342-K344 WeakPolarHBondContact OD2-CD 3.37Å; D342-K344 WeakPolarHBondContact OD2-CE 3.5Å; D342-K344 WeakPolarHBondContact OD2-CG 3.33Å; D342-K344 IonicContact OD2-NZ 3.83Å; D342-K344 PolarHBondContact OD2-NZ 2.95Å; K344-Y346 HydrophobicContact CB-CD2 4.41Å; K344-Y346 HydrophobicContact CB-CE2 3.78Å; K344-Y346 PolarHBondContact NZ-OH 3.49Å; K344-T358 HydrophobicContact CB-CG2 4.22Å; K344-T358 HydrophobicContact CD-CG2 3.54Å; K344-T358 HydrophobicContact CG-CG2 4.43Å; K344-Q359 CarbonylContact C-O 3.4Å; K344-Q359 VanDerWaalsContact CA-O 3.29Å; K344-Q359 WeakPolarHBondContact CA-O 3.31Å; K344-T360 HydrophobicContact CD-CG2 3.74Å; K344-T360 HydrophobicContact CG-CG2 3.88Å; K344-V366 WeakPolarHBondContact O-CG2 3.31Å
345V92.2Very high88.6Confident6 Ų628.9 Ų28.94%0.03615%0.15CC..EExtended strand (participates in β ladder)trans-110.7122.7163.4175.50000108.3F337 A338 Q359 V366 L369 L378F337-V345 HydrophobicContact CB-CG1 4.48Å; F337-V345 HydrophobicContact CD1-CG1 4.39Å; A338-V345 WeakPolarHBondContact O-CA 3.33Å; V345-Q359 PolarHBondContact N-O 2.91Å; V345-Q359 PolarHBondContact O-N 3.41Å; V345-V366 HydrophobicContact CG2-CG1 4.15Å; V345-V366 HydrophobicContact CG2-CG2 4.26Å; V345-L369 HydrophobicContact CG1-CD2 4.36Å; V345-L369 HydrophobicContact CG2-CD2 3.99Å; V345-L378 HydrophobicContact CG1-CD2 4.04Å
346Y92.4Very high88.2Confident1 Ų130.8 Ų30.80%0.00416%0.163CC..EExtended strand (participates in β ladder)trans-97.3140.1175.2-58.3-91.9000109H320 E321 F337 A338 D342 K344 F348 L355 T358H320-Y346 HydrophobicContact CB-CD1 4.09Å; H320-Y346 HydrophobicContact CB-CD2 3.94Å; H320-Y346 HydrophobicContact CB-CE1 4.03Å; H320-Y346 HydrophobicContact CB-CE2 3.89Å; H320-Y346 HydrophobicContact CB-CG 4.04Å; E321-Y346 PolarHBondContact N-OH 3.03Å; E321-Y346 VanDerWaalsContact N-OH 3.16Å; F337-Y346 WeakPolarHBondContact CA-O 3.48Å; A338-Y346 PolarHBondContact N-O 2.88Å; A338-Y346 PolarHBondContact O-N 2.88Å; D342-Y346 PolarHBondContact OD2-OH 2.77Å; K344-Y346 HydrophobicContact CB-CD2 4.41Å; K344-Y346 HydrophobicContact CB-CE2 3.78Å; K344-Y346 PolarHBondContact NZ-OH 3.49Å; Y346-F348 HydrophobicContact CG-CE2 4.48Å; Y346-L355 HydrophobicContact CD1-CD1 3.96Å; Y346-L355 HydrophobicContact CD1-CD2 4.44Å; Y346-T358 HydrophobicContact CD1-CG2 3.82Å; Y346-T358 WeakPolarHBondContact CD1-OG1 3.24Å; Y346-T358 HydrophobicContact CE1-CG2 3.62Å
347C91.9Very high87.8Confident9 Ų932.3 Ų32.36%0.06117%0.174CC..EExtended strand (participates in β ladder)trans-118.1119.1174-178.60000108.9V336 F337 L356 S357V336-C347 CarbonylContact O-C 3.57Å; V336-C347 WeakPolarHBondContact O-CA 3.24Å; F337-C347 HydrophobicContact CD1-CB 3.85Å; F337-C347 HydrophobicContact CE1-CB 3.78Å; F337-C347 WeakPolarHBondContact CE1-SG 3.3Å; C347-L356 WeakPolarHBondContact O-CA 3.19Å; C347-L356 WeakPolarHBondContact O-CB 3.09Å; C347-L356 PolarHBondContact O-N 2.94Å; C347-S357 PolarHBondContact N-O 3.26Å; C347-S357 PolarHBondContact O-N 2.95Å
348F89.4Confident87.5Confident0 Ų034.3 Ų34.30%019%0.188CC..EExtended strand (participates in β ladder)trans-113.6154.3-179.9-61.7-87.2000111.5L303 L317 H320 R335 V336 A338 Y346 D354 L355L303-F348 HydrophobicContact CD1-CE2 4.11Å; L317-F348 HydrophobicContact CB-CD1 4.02Å; L317-F348 HydrophobicContact CB-CD2 4.41Å; L317-F348 HydrophobicContact CB-CE1 4.15Å; L317-F348 HydrophobicContact CB-CG 4.16Å; L317-F348 HydrophobicContact CB-CZ 4.38Å; L317-F348 HydrophobicContact CD1-CB 3.98Å; L317-F348 HydrophobicContact CD1-CD2 4.1Å; L317-F348 HydrophobicContact CD1-CG 4.05Å; L317-F348 HydrophobicContact CD2-CB 4.45Å; H320-F348 HydrophobicContact CB-CZ 4.25Å; H320-F348 AromaticContact ND1-CZ 3.75Å; R335-F348 CarbonylContact C-O 3.57Å; R335-F348 VanDerWaalsContact CA-O 3.29Å; R335-F348 WeakPolarHBondContact CA-O 3.18Å; V336-F348 HydrophobicContact CB-CB 4.42Å; V336-F348 PolarHBondContact N-O 3.02Å; V336-F348 PolarHBondContact O-N 2.81Å; A338-F348 HydrophobicContact CB-CD2 4.48Å; A338-F348 HydrophobicContact CB-CE2 4.1Å; Y346-F348 HydrophobicContact CG-CE2 4.48Å; F348-D354 CarbonylContact C-O 3.57Å; F348-D354 WeakPolarHBondContact CA-O 3.3Å; F348-L355 HydrophobicContact CD1-CB 4.02Å; F348-L355 HydrophobicContact CD1-CD1 4.06Å; F348-L355 HydrophobicContact CE1-CB 3.9Å; F348-L355 HydrophobicContact CE1-CD1 3.77Å; F348-L355 HydrophobicContact CE1-CG 4.35Å; F348-L355 HydrophobicContact CZ-CD1 4.02Å
349D84.1Confident87Confident34 Ų3436.5 Ų36.518%0.18220%0.198CC..EExtended strand (participates in β ladder)trans-79.2132.5160.4-169.5-71.6000109.7H351 T352 G353 D354 L356D349-H351 WeakPolarHBondContact OD1-CA 3.26Å; D349-H351 WeakPolarHBondContact OD1-CB 3.42Å; D349-H351 PolarHBondContact OD1-N 3.13Å; D349-T352 WeakPolarHBondContact CB-OG1 3.49Å; D349-T352 PolarHBondContact OD1-N 3.45Å; D349-G353 VanDerWaalsContact O-CA 3.25Å; D349-G353 WeakPolarHBondContact O-CA 3.44Å; D349-G353 PolarHBondContact O-N 3.04Å; D349-G353 VanDerWaalsContact O-N 3.12Å; D349-D354 PolarHBondContact N-O 2.57Å; D349-L356 HydrophobicContact CB-CD1 4.12Å; D349-L356 HydrophobicContact CB-CD2 4.26Å; D349-L356 HydrophobicContact CB-CG 4.2Å
350L84.2Confident86.5Confident4 Ų441.8 Ų41.82%0.02123%0.231CC..THydrogen-bonded Turntrans-78.4-22.3-177.9-175.863.5000112.9T288 F293 V295 V305 L315 D333 C334 V336T288-L350 HydrophobicContact CG2-CD2 3.45Å; T288-L350 VanDerWaalsContact CG2-CD2 3.45Å; F293-L350 HydrophobicContact CB-CD2 4.31Å; F293-L350 HydrophobicContact CD2-CD2 3.91Å; F293-L350 HydrophobicContact CG-CD2 4.46Å; V295-L350 HydrophobicContact CG2-CD1 3.52Å; V305-L350 HydrophobicContact CB-CD1 4.49Å; V305-L350 HydrophobicContact CG1-CD1 3.7Å; V305-L350 HydrophobicContact CG2-CD1 3.91Å; L315-L350 VanDerWaalsContact CD1-O 3.28Å; L315-L350 WeakPolarHBondContact CD1-O 3.41Å; D333-L350 VanDerWaalsContact O-CD2 3.3Å; D333-L350 WeakPolarHBondContact O-CD2 3.48Å; C334-L350 WeakPolarHBondContact O-CB 3.41Å; C334-L350 PolarHBondContact O-N 3.16Å; V336-L350 HydrophobicContact CG2-CB 4.04Å; V336-L350 HydrophobicContact CG2-CD1 3.62Å; V336-L350 HydrophobicContact CG2-CG 4.34Å
351H80.1Confident85.8Confident97 Ų9742.8 Ų42.845%0.44924%0.237SC..THydrogen-bonded Turntrans-99.4-33.4-173.1-58.8-42.7000113.1F293 D349F293-H351 AromaticContact CE2-CE1 3.91Å; D349-H351 WeakPolarHBondContact OD1-CA 3.26Å; D349-H351 WeakPolarHBondContact OD1-CB 3.42Å; D349-H351 PolarHBondContact OD1-N 3.13Å
352T78Confident85.4Confident77 Ų7739.4 Ų39.447%0.47222%0.219SC..THydrogen-bonded Turntrans-95.5-3217372.50000112.5D349 D354D349-T352 WeakPolarHBondContact CB-OG1 3.49Å; D349-T352 PolarHBondContact OD1-N 3.45Å; T352-D354 WeakPolarHBondContact CB-OD2 3.34Å; T352-D354 WeakPolarHBondContact OG1-CB 3.4Å; T352-D354 VanDerWaalsContact OG1-CG 3.23Å; T352-D354 PolarHBondContact OG1-N 3.31Å; T352-D354 VanDerWaalsContact OG1-N 3.16Å; T352-D354 PolarHBondContact OG1-OD2 2.91Å
353G77.1Confident84.9Confident8 Ų845.6 Ų45.68%0.08225%0.247CC..  trans89.70.6-172.200000114.7D349D349-G353 VanDerWaalsContact O-CA 3.25Å; D349-G353 WeakPolarHBondContact O-CA 3.44Å; D349-G353 PolarHBondContact O-N 3.04Å; D349-G353 VanDerWaalsContact O-N 3.12Å
354D81.1Confident84.8Confident99 Ų9949.2 Ų49.253%0.52927%0.267SS..  trans-70.2144.7-175.3-66.9-54.9000113.1F348 D349 T352 L356F348-D354 CarbonylContact C-O 3.57Å; F348-D354 WeakPolarHBondContact CA-O 3.3Å; D349-D354 PolarHBondContact N-O 2.57Å; T352-D354 WeakPolarHBondContact CB-OD2 3.34Å; T352-D354 WeakPolarHBondContact OG1-CB 3.4Å; T352-D354 VanDerWaalsContact OG1-CG 3.23Å; T352-D354 PolarHBondContact OG1-N 3.31Å; T352-D354 VanDerWaalsContact OG1-N 3.16Å; T352-D354 PolarHBondContact OG1-OD2 2.91Å; D354-L356 PolarHBondContact O-N 2.86Å
355L86.1Confident84.6Confident62 Ų6248.4 Ų48.433%0.32527%0.266SS..EExtended strand (participates in β ladder)trans-79.999.9171.9177.461.4000110.4Y346 F348Y346-L355 HydrophobicContact CD1-CD1 3.96Å; Y346-L355 HydrophobicContact CD1-CD2 4.44Å; F348-L355 HydrophobicContact CD1-CB 4.02Å; F348-L355 HydrophobicContact CD1-CD1 4.06Å; F348-L355 HydrophobicContact CE1-CB 3.9Å; F348-L355 HydrophobicContact CE1-CD1 3.77Å; F348-L355 HydrophobicContact CE1-CG 4.35Å; F348-L355 HydrophobicContact CZ-CD1 4.02Å
356L82.2Confident84.6Confident91 Ų9148.1 Ų48.148%0.47626%0.264SS..EExtended strand (participates in β ladder)trans-72-40-178.6-60.4175.6000113R335 C347 D349 D354R335-L356 HydrophobicContact CG-CD1 3.77Å; C347-L356 WeakPolarHBondContact O-CA 3.19Å; C347-L356 WeakPolarHBondContact O-CB 3.09Å; C347-L356 PolarHBondContact O-N 2.94Å; D349-L356 HydrophobicContact CB-CD1 4.12Å; D349-L356 HydrophobicContact CB-CD2 4.26Å; D349-L356 HydrophobicContact CB-CG 4.2Å; D354-L356 PolarHBondContact O-N 2.86Å
357S84.5Confident84.6Confident34 Ų3449.6 Ų49.624%0.23827%0.274CS..EExtended strand (participates in β ladder)trans-162.8158.5171.766.90000113.7C347C347-S357 PolarHBondContact N-O 3.26Å; C347-S357 PolarHBondContact O-N 2.95Å
358T87.4Confident84.6Confident55 Ų5549.8 Ų49.834%0.33728%0.276SS..EExtended strand (participates in β ladder)trans-123.3124.2174-59.50000109.6K344 Y346K344-T358 HydrophobicContact CB-CG2 4.22Å; K344-T358 HydrophobicContact CD-CG2 3.54Å; K344-T358 HydrophobicContact CG-CG2 4.43Å; Y346-T358 HydrophobicContact CD1-CG2 3.82Å; Y346-T358 WeakPolarHBondContact CD1-OG1 3.24Å; Y346-T358 HydrophobicContact CE1-CG2 3.62Å
359Q84.8Confident84.9Confident45 Ų4550.2 Ų50.221%0.2128%0.278CS..EExtended strand (participates in β ladder)trans-109.7112.2180-57.4-61.1-36.300110.1K344 V345 C361 W389K344-Q359 CarbonylContact C-O 3.4Å; K344-Q359 VanDerWaalsContact CA-O 3.29Å; K344-Q359 WeakPolarHBondContact CA-O 3.31Å; V345-Q359 PolarHBondContact N-O 2.91Å; V345-Q359 PolarHBondContact O-N 3.41Å; Q359-C361 PolarHBondContact O-N 3.47Å; Q359-W389 HydrophobicContact CB-CE3 4.4Å; Q359-W389 HydrophobicContact CB-CH2 4.31Å; Q359-W389 HydrophobicContact CB-CZ3 3.95Å; Q359-W389 HydrophobicContact CG-CE3 4.26Å; Q359-W389 HydrophobicContact CG-CZ3 4.14Å
360T84.6Confident85.4Confident112 Ų11250.3 Ų50.369%0.68728%0.276SS*.EExtended strand (participates in β ladder)trans-77.9112.4170.437.80000109.4K344K344-T360 HydrophobicContact CD-CG2 3.74Å; K344-T360 HydrophobicContact CG-CG2 3.88Å
361C78Confident85.8Confident20 Ų2051.2 Ų51.214%0.13528%0.281CS..  trans-131-36.3-160.662.60000116.6G343 Q359 N387 W389G343-C361 PolarHBondContact O-N 2.99Å; G343-C361 VanDerWaalsContact O-N 3.12Å; G343-C361 PolarHBondContact O-SG 2.81Å; Q359-C361 PolarHBondContact O-N 3.47Å; C361-N387 PolarHBondContact O-ND2 3.11Å; C361-W389 HydrophobicContact CB-CH2 3.65Å; C361-W389 HydrophobicContact CB-CZ2 3.27Å
362H83.9Confident86.3Confident17 Ų1746.8 Ų46.88%0.07926%0.261CS..  trans-129.3157.9-172.5-69.1-60.1000110.3G343 D364 S380 D384 A385 N387G343-H362 PolarHBondContact O-N 2.86Å; G343-H362 VanDerWaalsContact O-N 3.07Å; H362-D364 WeakPolarHBondContact CB-O 3.29Å; H362-S380 PolarHBondContact CE1-O 2.97Å; H362-S380 PolarHBondContact NE2-O 2.92Å; H362-S380 PolarHBondContact NE2-OG 2.92Å; H362-D384 IonicContact CG-OD1 3.59Å; H362-D384 IonicContact ND1-OD1 3Å; H362-A385 PolarHBondContact CE1-O 3.2Å; H362-A385 VanDerWaalsContact CE1-O 3.3Å; H362-N387 VanDerWaalsContact CE1-CG 3.47Å; H362-N387 PolarHBondContact CE1-ND2 3.3Å; H362-N387 PolarHBondContact ND1-ND2 3.04Å
363Q81.3Confident86.6Confident160 Ų16045.8 Ų45.875%0.74826%0.255SS*.SBendtrans-83.1-20.4174.5-64-168.4-35.800113D384Q363-D384 PolarHBondContact N-OD2 3.43Å
364D85.1Confident86.9Confident77 Ų7747.5 Ų47.541%0.41226%0.262SS..SBendtrans-124.9170179.3-147.5-44.8000110.7G343 H362 S382 M383G343-D364 VanDerWaalsContact CA-O 3.29Å; G343-D364 WeakPolarHBondContact CA-O 3.49Å; H362-D364 WeakPolarHBondContact CB-O 3.29Å; D364-S382 PolarHBondContact O-OG 2.92Å; D364-M383 HydrophobicContact CB-CE 4.43Å; D364-M383 VanDerWaalsContact CG-CE 3.44Å; D364-M383 WeakPolarHBondContact OD2-CE 3.32Å
365G88.3Confident87.1Confident9 Ų943.2 Ų43.29%0.09324%0.241CC..  trans-60.8138.6-172.600000114.8S367 S382G365-S367 PolarHBondContact O-N 2.87Å; G365-S382 PolarHBondContact O-OG 2.7Å; G365-S382 VanDerWaalsContact O-OG 3.06Å
366V92.9Very high87Confident0 Ų042.9 Ų42.90%024%0.237CC..  trans-76.587.7-175.3-1690000110.9S326 G340 K344 V345 C368 L369 G381S326-V366 PolarHBondContact OG-O 3.37Å; G340-V366 PolarHBondContact O-N 2.99Å; K344-V366 WeakPolarHBondContact O-CG2 3.31Å; V345-V366 HydrophobicContact CG2-CG1 4.15Å; V345-V366 HydrophobicContact CG2-CG2 4.26Å; V366-C368 VanDerWaalsContact C-N 3.33Å; V366-C368 PolarHBondContact O-N 2.58Å; V366-L369 HydrophobicContact CG1-CD2 4.23Å; V366-L369 HydrophobicContact CG1-CG 4.26Å; V366-G381 CarbonylContact C-O 3.45Å; V366-G381 WeakPolarHBondContact CA-O 3.49Å
367S91.4Very high87.3Confident31 Ų3138.7 Ų38.722%0.21722%0.215CC..  trans-73.1-19.6-17463.60000114.7L108 G365 G381L108-S367 WeakPolarHBondContact CA-OG 3.37Å; L108-S367 WeakPolarHBondContact CB-OG 3.31Å; L108-S367 PolarHBondContact N-OG 2.97Å; L108-S367 PolarHBondContact O-OG 2.82Å; G365-S367 PolarHBondContact O-N 2.87Å; S367-G381 PolarHBondContact N-O 3.15Å
368C93.1Very high87.6Confident14 Ų1437.3 Ų37.310%0.09521%0.205CC..EExtended strand (participates in β ladder)trans-147.5139.9179.1-167.10000112.4L108 L110 V366 G381L108-C368 VanDerWaalsContact O-CB 3.29Å; L108-C368 WeakPolarHBondContact O-CB 3.42Å; L110-C368 HydrophobicContact CG-CB 4.43Å; V366-C368 VanDerWaalsContact C-N 3.33Å; V366-C368 PolarHBondContact O-N 2.58Å; C368-G381 PolarHBondContact N-O 2.62Å; C368-G381 PolarHBondContact O-N 2.76Å
369L95.2Very high87.9Confident8 Ų834.9 Ų34.94%0.04219%0.19CC..EExtended strand (participates in β ladder)trans-125.6135.4168.3-74.5169.1000109.2I328 F337 G339 V345 V366 L378 I379I328-L369 HydrophobicContact CB-CB 4.37Å; I328-L369 HydrophobicContact CG2-CB 3.77Å; F337-L369 HydrophobicContact CB-CD1 4.22Å; G339-L369 VanDerWaalsContact N-CD1 3.33Å; V345-L369 HydrophobicContact CG1-CD2 4.36Å; V345-L369 HydrophobicContact CG2-CD2 3.99Å; V366-L369 HydrophobicContact CG1-CD2 4.23Å; V366-L369 HydrophobicContact CG1-CG 4.26Å; L369-L378 HydrophobicContact CD2-CD1 4.07Å; L369-L378 HydrophobicContact CD2-CD2 4.18Å; L369-L378 HydrophobicContact CD2-CG 4.19Å; L369-I379 WeakPolarHBondContact CA-O 3.47Å
370K94.4Very high88.3Confident36 Ų3632.7 Ų32.716%0.15718%0.18CC..EExtended strand (participates in β ladder)trans-140147.9174.3-66.3-65-179.1116.80110.5L110 E111 P112 L154 I379L110-K370 HydrophobicContact CB-CG 4.22Å; L110-K370 WeakPolarHBondContact O-CE 3.43Å; L110-K370 WeakPolarHBondContact O-CG 3.4Å; L110-K370 PolarHBondContact O-NZ 2.84Å; E111-K370 WeakPolarHBondContact OE2-CD 3.48Å; E111-K370 IonicContact OE2-NZ 2.8Å; E111-K370 PolarHBondContact OE2-NZ 3.19Å; P112-K370 HydrophobicContact CG-CB 4.21Å; L154-K370 PolarHBondContact O-NZ 3.33Å; K370-I379 PolarHBondContact N-O 3.08Å; K370-I379 PolarHBondContact O-N 3.4Å
371L91.9Very high88.5Confident24 Ų2427.4 Ų27.413%0.12615%0.147CC..EExtended strand (participates in β ladder)trans-105.4149.2172.6-74.7165.8000110.2P112 I328 I329 F337 F377 L378 T391P112-L371 WeakPolarHBondContact CG-O 3.37Å; I328-L371 HydrophobicContact CD1-CB 4.02Å; I328-L371 HydrophobicContact CD1-CD1 3.99Å; I328-L371 HydrophobicContact CD1-CG 3.86Å; I328-L371 HydrophobicContact CG1-CD1 3.94Å; I328-L371 HydrophobicContact CG1-CG 4.26Å; I328-L371 HydrophobicContact CG2-CD1 4.43Å; I328-L371 HydrophobicContact CG2-CG 4.34Å; I329-L371 WeakPolarHBondContact O-CD1 3.26Å; F337-L371 HydrophobicContact CE2-CD2 4.31Å; L371-F377 CarbonylContact C-O 3.51Å; L371-F377 WeakPolarHBondContact CA-O 3.47Å; L371-L378 HydrophobicContact CD2-CB 3.95Å; L371-L378 HydrophobicContact CD2-CD1 3.75Å; L371-L378 HydrophobicContact CD2-CG 4.5Å; L371-L378 HydrophobicContact CG-CD1 4.06Å; L371-T391 HydrophobicContact CD2-CG2 3.62Å
372S90.2Very high89.1Confident3 Ų326.4 Ų26.42%0.02114%0.141CC..  trans-64.5161.516756.60000111.9D374 G375 F376 F377S372-D374 VanDerWaalsContact C-N 3.26Å; S372-D374 WeakPolarHBondContact CB-OD1 3.39Å; S372-D374 PolarHBondContact O-N 2.83Å; S372-D374 PolarHBondContact OG-OD1 3.07Å; S372-G375 WeakPolarHBondContact O-CA 3.47Å; S372-G375 PolarHBondContact O-N 2.72Å; S372-G375 PolarHBondContact OG-N 2.95Å; S372-F376 PolarHBondContact OG-N 3.43Å; S372-F377 PolarHBondContact N-O 3.33Å; S372-F377 PolarHBondContact OG-N 3.09Å; S372-F377 PolarHBondContact OG-O 3.2Å
373T85.6Confident89Confident57 Ų5728 Ų2835%0.3515%0.149SC..THydrogen-bonded Turntrans-63-27.9178.838.40000114.5L114 K331L114-T373 HydrophobicContact CB-CG2 4.07Å; L114-T373 HydrophobicContact CD2-CG2 3.53Å; L114-T373 HydrophobicContact CG-CG2 4.39Å; L114-T373 PolarHBondContact O-OG1 2.98Å; K331-T373 WeakPolarHBondContact CE-O 3.23Å; K331-T373 PolarHBondContact NZ-O 3.15Å
374D82.2Confident88.7Confident44 Ų4421.9 Ų21.924%0.23512%0.121CC..THydrogen-bonded Turntrans-84.7-11.4171.956.98.3000112.9H116 S372 F376H116-D374 IonicContact CE1-OD2 2.76Å; H116-D374 PolarHBondContact CE1-OD2 3.48Å; H116-D374 VanDerWaalsContact CE1-OD2 3.26Å; H116-D374 IonicContact ND1-OD2 3.77Å; H116-D374 PolarHBondContact ND1-OD2 3Å; H116-D374 IonicContact NE2-OD2 3.6Å; S372-D374 VanDerWaalsContact C-N 3.26Å; S372-D374 WeakPolarHBondContact CB-OD1 3.39Å; S372-D374 PolarHBondContact O-N 2.83Å; S372-D374 PolarHBondContact OG-OD1 3.07Å; D374-F376 HydrophobicContact CB-CD2 3.58Å; D374-F376 HydrophobicContact CB-CE2 3.77Å; D374-F376 HydrophobicContact CB-CG 4.11Å; D374-F376 HydrophobicContact CB-CZ 4.42Å; D374-F376 WeakPolarHBondContact O-CD1 3.48Å; D374-F376 WeakPolarHBondContact O-CE1 3.44Å; D374-F376 PolarHBondContact O-N 2.85Å; D374-F376 PolarHBondContact OD1-N 3.33Å; D374-F376 WeakPolarHBondContact OD2-CD2 3.48Å
375G85.1Confident88.7Confident8 Ų818.2 Ų18.28%0.08210%0.102CC..SBendtrans78.6-2.1-178.700000114.6S372 T391S372-G375 WeakPolarHBondContact O-CA 3.47Å; S372-G375 PolarHBondContact O-N 2.72Å; S372-G375 PolarHBondContact OG-N 2.95Å; G375-T391 WeakPolarHBondContact O-CG2 3.3Å; G375-T391 PolarHBondContact O-OG1 2.95Å
376F84.1Confident88.9Confident55 Ų5517.9 Ų17.924%0.24110%0.098CC..  trans-83.3-16.8-172.3-57-28000114.2H12 T52 S372 D374 T391 Y392H12-F376 HydrophobicContact CB-CB 4Å; H12-F376 HydrophobicContact CB-CD2 3.64Å; H12-F376 HydrophobicContact CB-CE2 4.46Å; H12-F376 HydrophobicContact CB-CG 4.1Å; T52-F376 HydrophobicContact CG2-CE2 3.88Å; T52-F376 HydrophobicContact CG2-CZ 3.84Å; S372-F376 PolarHBondContact OG-N 3.43Å; D374-F376 HydrophobicContact CB-CD2 3.58Å; D374-F376 HydrophobicContact CB-CE2 3.77Å; D374-F376 HydrophobicContact CB-CG 4.11Å; D374-F376 HydrophobicContact CB-CZ 4.42Å; D374-F376 WeakPolarHBondContact O-CD1 3.48Å; D374-F376 WeakPolarHBondContact O-CE1 3.44Å; D374-F376 PolarHBondContact O-N 2.85Å; D374-F376 PolarHBondContact OD1-N 3.33Å; D374-F376 WeakPolarHBondContact OD2-CD2 3.48Å; F376-T391 VanDerWaalsContact C-OG1 3.27Å; F376-T391 VanDerWaalsContact CA-OG1 3.26Å; F376-T391 WeakPolarHBondContact CA-OG1 3.18Å; F376-T391 PolarHBondContact O-N 3.05Å; F376-T391 VanDerWaalsContact O-N 3.1Å; F376-T391 PolarHBondContact O-OG1 2.82Å; F376-Y392 HydrophobicContact CB-CE2 3.85Å; F376-Y392 HydrophobicContact CD1-CD2 4.46Å; F376-Y392 AromaticContact CD1-CE2 3.36Å; F376-Y392 HydrophobicContact CD1-CE2 3.36Å; F376-Y392 AromaticContact CD1-CZ 3.68Å; F376-Y392 WeakPolarHBondContact CD1-OH 3.29Å; F376-Y392 HydrophobicContact CD2-CE2 4.45Å; F376-Y392 HydrophobicContact CE1-CE2 4.01Å; F376-Y392 AromaticContact CE1-CZ 3.83Å; F376-Y392 WeakPolarHBondContact CE1-OH 3.4Å; F376-Y392 AromaticContact CG-CE2 3.64Å; F376-Y392 HydrophobicContact CG-CE2 3.64Å; F376-Y392 WeakPolarHBondContact CZ-OH 3.47Å
377F89.4Confident88.7Confident4 Ų418 Ų182%0.01810%0.098CC..EExtended strand (participates in β ladder)trans-124.2124.8178.9-57.2-75.8000111.6L10 H12 V90 L371 S372 V388 W389L10-F377 HydrophobicContact CD1-CD1 4.37Å; L10-F377 HydrophobicContact CD1-CE1 3.89Å; L10-F377 HydrophobicContact CD1-CZ 3.97Å; L10-F377 HydrophobicContact CD2-CD1 4.31Å; L10-F377 HydrophobicContact CD2-CD2 3.87Å; L10-F377 HydrophobicContact CD2-CE1 4.39Å; L10-F377 HydrophobicContact CD2-CE2 3.96Å; L10-F377 HydrophobicContact CD2-CG 4.04Å; L10-F377 HydrophobicContact CD2-CZ 4.22Å; L10-F377 HydrophobicContact CG-CD1 4.49Å; L10-F377 HydrophobicContact CG-CD2 4.24Å; L10-F377 HydrophobicContact CG-CE1 4.09Å; L10-F377 HydrophobicContact CG-CE2 3.82Å; L10-F377 HydrophobicContact CG-CZ 3.72Å; H12-F377 HydrophobicContact CB-CE2 4.44Å; H12-F377 HydrophobicContact CB-CZ 4.27Å; V90-F377 HydrophobicContact CG1-CE1 4.34Å; V90-F377 HydrophobicContact CG2-CD1 4.23Å; V90-F377 HydrophobicContact CG2-CE1 4.17Å; L371-F377 CarbonylContact C-O 3.51Å; L371-F377 WeakPolarHBondContact CA-O 3.47Å; S372-F377 PolarHBondContact N-O 3.33Å; S372-F377 PolarHBondContact OG-N 3.09Å; S372-F377 PolarHBondContact OG-O 3.2Å; F377-V388 HydrophobicContact CB-CG1 4.05Å; F377-V388 HydrophobicContact CD1-CG1 4.13Å; F377-V388 HydrophobicContact CG-CG1 4.37Å; F377-W389 CarbonylContact C-O 3.6Å; F377-W389 WeakPolarHBondContact CA-O 3.47Å
378L91.4Very high88.6Confident4 Ų416.6 Ų16.62%0.0219%0.088CC..EExtended strand (participates in β ladder)trans-95.7135.3168.2178.474000108.6I328 F337 V345 L369 L371 V388 W389 T391I328-L378 HydrophobicContact CG2-CD1 3.73Å; F337-L378 HydrophobicContact CB-CD1 4.19Å; F337-L378 HydrophobicContact CB-CD2 3.98Å; F337-L378 HydrophobicContact CD1-CD2 3.57Å; F337-L378 HydrophobicContact CD2-CD1 3.94Å; F337-L378 HydrophobicContact CD2-CD2 4.06Å; F337-L378 HydrophobicContact CE1-CD2 3.98Å; F337-L378 HydrophobicContact CE2-CD2 4.43Å; F337-L378 HydrophobicContact CG-CD1 4.09Å; F337-L378 HydrophobicContact CG-CD2 3.6Å; F337-L378 HydrophobicContact CG-CG 4.47Å; F337-L378 HydrophobicContact CZ-CD2 4.4Å; V345-L378 HydrophobicContact CG1-CD2 4.04Å; L369-L378 HydrophobicContact CD2-CD1 4.07Å; L369-L378 HydrophobicContact CD2-CD2 4.18Å; L369-L378 HydrophobicContact CD2-CG 4.19Å; L371-L378 HydrophobicContact CD2-CB 3.95Å; L371-L378 HydrophobicContact CD2-CD1 3.75Å; L371-L378 HydrophobicContact CD2-CG 4.5Å; L371-L378 HydrophobicContact CG-CD1 4.06Å; L378-V388 CarbonylContact O-C 3.5Å; L378-V388 WeakPolarHBondContact O-CA 3.5Å; L378-W389 HydrophobicContact CB-CB 4.27Å; L378-W389 PolarHBondContact N-O 3.31Å; L378-W389 PolarHBondContact O-N 2.61Å; L378-T391 HydrophobicContact CB-CG2 3.74Å
379I93.2Very high88.3Confident4 Ų416.8 Ų16.82%0.0219%0.087CC..EExtended strand (participates in β ladder)trans-114.8118.8174.4-44.3-172.6000108.2L110 P112 V119 I135 L369 K370 F386 N387 V388L110-I379 HydrophobicContact CD1-CB 4.45Å; L110-I379 HydrophobicContact CD1-CG2 3.69Å; P112-I379 HydrophobicContact CB-CD1 3.89Å; P112-I379 HydrophobicContact CG-CD1 4.45Å; V119-I379 HydrophobicContact CB-CD1 4.38Å; V119-I379 HydrophobicContact CG2-CD1 4.25Å; I135-I379 HydrophobicContact CD1-CD1 4.16Å; L369-I379 WeakPolarHBondContact CA-O 3.47Å; K370-I379 PolarHBondContact N-O 3.08Å; K370-I379 PolarHBondContact O-N 3.4Å; I379-F386 HydrophobicContact CG2-CB 4.49Å; I379-F386 HydrophobicContact CG2-CD2 4.27Å; I379-N387 CarbonylContact C-O 3.54Å; I379-N387 VanDerWaalsContact CA-O 3.29Å; I379-N387 WeakPolarHBondContact CA-O 3.49Å; I379-V388 HydrophobicContact CD1-CG2 4.34Å; I379-V388 HydrophobicContact CG1-CG1 4.46Å; I379-V388 HydrophobicContact CG1-CG2 4.18Å; I379-V388 HydrophobicContact CG2-CG2 4.15Å
380S92.7Very high87.7Confident0 Ų017.5 Ų17.50%09%0.092CC..EExtended strand (participates in β ladder)trans-104.8126.7174.168.10000110.6H362 F386 N387 W389H362-S380 PolarHBondContact CE1-O 2.97Å; H362-S380 PolarHBondContact NE2-O 2.92Å; H362-S380 PolarHBondContact NE2-OG 2.92Å; S380-F386 CarbonylContact O-C 3.55Å; S380-F386 WeakPolarHBondContact O-CA 3.28Å; S380-N387 PolarHBondContact N-O 2.95Å; S380-N387 PolarHBondContact O-N 3.4Å; S380-W389 PolarHBondContact OG-NE1 2.85Å
381G90.1Very high86.9Confident0 Ų016.2 Ų16.20%09%0.088CC..EExtended strand (participates in β ladder)trans-109.6136.2178.600000111.8V366 S367 C368V366-G381 CarbonylContact C-O 3.45Å; V366-G381 WeakPolarHBondContact CA-O 3.49Å; S367-G381 PolarHBondContact N-O 3.15Å; C368-G381 PolarHBondContact N-O 2.62Å; C368-G381 PolarHBondContact O-N 2.76Å
382S88.6Confident85.8Confident0 Ų016.8 Ų16.80%09%0.088CC..  trans-138.7177171.5-174.40000109.3L108 D364 G365 D384 A385L108-S382 WeakPolarHBondContact CB-O 3.41Å; L108-S382 WeakPolarHBondContact CD2-O 3.45Å; D364-S382 PolarHBondContact O-OG 2.92Å; G365-S382 PolarHBondContact O-OG 2.7Å; G365-S382 VanDerWaalsContact O-OG 3.06Å; S382-D384 VanDerWaalsContact C-N 3.29Å; S382-D384 WeakPolarHBondContact CB-OD1 3.25Å; S382-D384 PolarHBondContact O-N 3.49Å; S382-D384 PolarHBondContact OG-OD1 3.42Å; S382-A385 PolarHBondContact N-O 3.16Å; S382-A385 VanDerWaalsContact O-O 3.05Å
383M82.3Confident84.2Confident51 Ų5119.7 Ų19.725%0.25111%0.113SC..SBendtrans-73.1-19.5-177.1-61.3-169.4-64.400113.3M105 D364M105-M383 HydrophobicContact CB-SD 3.97Å; D364-M383 HydrophobicContact CB-CE 4.43Å; D364-M383 VanDerWaalsContact CG-CE 3.44Å; D364-M383 WeakPolarHBondContact OD2-CE 3.32Å
384D76.3Confident82.5Confident31 Ų3120.4 Ų20.417%0.16612%0.115CC..SBendtrans-89.7-30.5175.266.7-38000113.9R94 F95 H362 Q363 S382R94-D384 WeakPolarHBondContact CA-O 3.38Å; F95-D384 WeakPolarHBondContact CD2-O 3.21Å; F95-D384 PolarHBondContact N-O 3.32Å; F95-D384 VanDerWaalsContact N-O 3.15Å; H362-D384 IonicContact CG-OD1 3.59Å; H362-D384 IonicContact ND1-OD1 3Å; Q363-D384 PolarHBondContact N-OD2 3.43Å; S382-D384 VanDerWaalsContact C-N 3.29Å; S382-D384 WeakPolarHBondContact CB-OD1 3.25Å; S382-D384 PolarHBondContact O-N 3.49Å; S382-D384 PolarHBondContact OG-OD1 3.42Å
385A85.2Confident80.9Confident0 Ų023.1 Ų23.10%013%0.129CC..EExtended strand (participates in β ladder)trans-159.5167.3-17100000114.9F93 R94 H362 S382F93-A385 CarbonylContact O-C 3.55Å; F93-A385 WeakPolarHBondContact O-CA 3.3Å; F93-A385 VanDerWaalsContact O-CB 3.26Å; F93-A385 WeakPolarHBondContact O-CB 3.5Å; R94-A385 HydrophobicContact CG-CB 3.81Å; H362-A385 PolarHBondContact CE1-O 3.2Å; H362-A385 VanDerWaalsContact CE1-O 3.3Å; S382-A385 PolarHBondContact N-O 3.16Å; S382-A385 VanDerWaalsContact O-O 3.05Å
386F90.7Very high79Confident2 Ų228.1 Ų28.11%0.00916%0.158CC..EExtended strand (participates in β ladder)trans-116.8140.8150.771.9-95.6000110.9F93 F95 L108 L110 V119 V121 Y133 I379 S380 V388F93-F386 HydrophobicContact CB-CD1 3.99Å; F93-F386 HydrophobicContact CB-CD2 4.13Å; F93-F386 HydrophobicContact CB-CE1 3.62Å; F93-F386 HydrophobicContact CB-CE2 3.75Å; F93-F386 HydrophobicContact CB-CG 4.24Å; F93-F386 HydrophobicContact CB-CZ 3.48Å; F93-F386 VanDerWaalsContact CB-CZ 3.48Å; F93-F386 AromaticContact CD1-CD1 3.99Å; F93-F386 HydrophobicContact CD1-CD1 3.99Å; F93-F386 AromaticContact CD1-CE1 3.4Å; F93-F386 HydrophobicContact CD1-CE1 3.4Å; F93-F386 VanDerWaalsContact CD1-CE1 3.4Å; F93-F386 AromaticContact CD1-CZ 3.98Å; F93-F386 HydrophobicContact CD1-CZ 3.98Å; F93-F386 HydrophobicContact CD2-CZ 4.33Å; F93-F386 HydrophobicContact CE1-CE1 4.32Å; F93-F386 HydrophobicContact CG-CD1 4.28Å; F93-F386 AromaticContact CG-CE1 3.57Å; F93-F386 HydrophobicContact CG-CE1 3.57Å; F93-F386 HydrophobicContact CG-CE2 4.4Å; F93-F386 AromaticContact CG-CZ 3.64Å; F93-F386 HydrophobicContact CG-CZ 3.64Å; F93-F386 PolarHBondContact N-O 2.83Å; F93-F386 PolarHBondContact O-N 2.83Å; F95-F386 HydrophobicContact CE1-CD1 4.16Å; F95-F386 HydrophobicContact CE1-CE1 4.44Å; F95-F386 AromaticContact CZ-CD1 4Å; F95-F386 HydrophobicContact CZ-CD1 4Å; L108-F386 HydrophobicContact CD2-CB 4.38Å; L110-F386 HydrophobicContact CD1-CB 4.09Å; L110-F386 HydrophobicContact CD2-CB 4.22Å; V119-F386 HydrophobicContact CG1-CD2 4.11Å; V119-F386 HydrophobicContact CG1-CE1 4.15Å; V119-F386 HydrophobicContact CG1-CE2 3.57Å; V119-F386 HydrophobicContact CG1-CZ 3.59Å; V121-F386 HydrophobicContact CG2-CD1 3.99Å; V121-F386 HydrophobicContact CG2-CE1 3.99Å; Y133-F386 HydrophobicContact CD1-CE1 4.41Å; Y133-F386 HydrophobicContact CD2-CE1 4.03Å; Y133-F386 AromaticContact CG-CE1 3.97Å; Y133-F386 HydrophobicContact CG-CE1 3.97Å; Y133-F386 HydrophobicContact CG-CZ 4.11Å; I379-F386 HydrophobicContact CG2-CB 4.49Å; I379-F386 HydrophobicContact CG2-CD2 4.27Å; S380-F386 CarbonylContact O-C 3.55Å; S380-F386 WeakPolarHBondContact O-CA 3.28Å; F386-V388 HydrophobicContact CD2-CG2 4.44Å
387N90.3Very high77.2Confident3 Ų332.1 Ų32.12%0.01618%0.178CC..EExtended strand (participates in β ladder)trans-123.9138.7-179.1-69.7-30.9000109.7L89 V91 S92 C361 H362 I379 S380 W389L89-N387 HydrophobicContact CD1-CB 3.95Å; V91-N387 CarbonylContact O-C 3.59Å; V91-N387 WeakPolarHBondContact O-CA 3.22Å; S92-N387 VanDerWaalsContact CA-OD1 3.28Å; S92-N387 WeakPolarHBondContact CA-OD1 3.43Å; S92-N387 WeakPolarHBondContact CB-OD1 3.31Å; S92-N387 PolarHBondContact OG-OD1 2.85Å; C361-N387 PolarHBondContact O-ND2 3.11Å; H362-N387 VanDerWaalsContact CE1-CG 3.47Å; H362-N387 PolarHBondContact CE1-ND2 3.3Å; H362-N387 PolarHBondContact ND1-ND2 3.04Å; I379-N387 CarbonylContact C-O 3.54Å; I379-N387 VanDerWaalsContact CA-O 3.29Å; I379-N387 WeakPolarHBondContact CA-O 3.49Å; S380-N387 PolarHBondContact N-O 2.95Å; S380-N387 PolarHBondContact O-N 3.4Å; N387-W389 HydrophobicContact CB-CZ2 3.78Å; N387-W389 VanDerWaalsContact CB-NE1 3.26Å; N387-W389 PolarHBondContact O-NE1 3.42Å
388V89.6Confident74.7Confident0 Ų033.6 Ų33.60%019%0.187CC..EExtended strand (participates in β ladder)trans-111.6125178.3-176.10000108.8L10 V90 V91 I135 F377 L378 I379 F386L10-V388 HydrophobicContact CD2-CG1 4.44Å; V90-V388 WeakPolarHBondContact CA-O 3.47Å; V90-V388 WeakPolarHBondContact CB-O 3.4Å; V90-V388 PolarHBondContact N-O 3.45Å; V91-V388 HydrophobicContact CB-CB 4.26Å; V91-V388 HydrophobicContact CB-CG2 4.45Å; V91-V388 PolarHBondContact N-O 3.22Å; V91-V388 VanDerWaalsContact N-O 3.17Å; V91-V388 PolarHBondContact O-N 2.89Å; I135-V388 HydrophobicContact CD1-CG2 4.37Å; I135-V388 HydrophobicContact CG2-CG2 3.92Å; F377-V388 HydrophobicContact CB-CG1 4.05Å; F377-V388 HydrophobicContact CD1-CG1 4.13Å; F377-V388 HydrophobicContact CG-CG1 4.37Å; L378-V388 CarbonylContact O-C 3.5Å; L378-V388 WeakPolarHBondContact O-CA 3.5Å; I379-V388 HydrophobicContact CD1-CG2 4.34Å; I379-V388 HydrophobicContact CG1-CG1 4.46Å; I379-V388 HydrophobicContact CG1-CG2 4.18Å; I379-V388 HydrophobicContact CG2-CG2 4.15Å; F386-V388 HydrophobicContact CD2-CG2 4.44Å
389W86.7Confident72.4Confident19 Ų1935.7 Ų35.77%0.07221%0.209CC..EExtended strand (participates in β ladder)trans-119.5153.3-170.4-55.280.4000111P88 L89 Q359 C361 F377 L378 S380 N387P88-W389 CarbonylContact O-C 3.58Å; P88-W389 WeakPolarHBondContact O-CA 3.45Å; P88-W389 VanDerWaalsContact O-CB 3.24Å; P88-W389 WeakPolarHBondContact O-CB 3.25Å; P88-W389 VanDerWaalsContact O-CE3 3.28Å; L89-W389 HydrophobicContact CB-CE3 4.13Å; L89-W389 HydrophobicContact CB-CH2 4.13Å; L89-W389 HydrophobicContact CB-CZ3 3.88Å; L89-W389 HydrophobicContact CD1-CD2 4.22Å; L89-W389 HydrophobicContact CD1-CE3 4.47Å; L89-W389 HydrophobicContact CD1-CH2 3.99Å; L89-W389 HydrophobicContact CD1-CZ2 3.69Å; L89-W389 HydrophobicContact CD1-CZ3 4.4Å; L89-W389 HydrophobicContact CG-CH2 4.45Å; Q359-W389 HydrophobicContact CB-CE3 4.4Å; Q359-W389 HydrophobicContact CB-CH2 4.31Å; Q359-W389 HydrophobicContact CB-CZ3 3.95Å; Q359-W389 HydrophobicContact CG-CE3 4.26Å; Q359-W389 HydrophobicContact CG-CZ3 4.14Å; C361-W389 HydrophobicContact CB-CH2 3.65Å; C361-W389 HydrophobicContact CB-CZ2 3.27Å; F377-W389 CarbonylContact C-O 3.6Å; F377-W389 WeakPolarHBondContact CA-O 3.47Å; L378-W389 HydrophobicContact CB-CB 4.27Å; L378-W389 PolarHBondContact N-O 3.31Å; L378-W389 PolarHBondContact O-N 2.61Å; S380-W389 PolarHBondContact OG-NE1 2.85Å; N387-W389 HydrophobicContact CB-CZ2 3.78Å; N387-W389 VanDerWaalsContact CB-NE1 3.26Å; N387-W389 PolarHBondContact O-NE1 3.42Å
390S82.7Confident70.1Confident22 Ų2242.3 Ų42.315%0.15425%0.245CC..EExtended strand (participates in β ladder)trans-79.6136.9164.8-173.90000109.8C87 P88 Y392C87-S390 WeakPolarHBondContact O-CB 3.42Å; P88-S390 PolarHBondContact O-N 3.46Å; S390-Y392 PolarHBondContact OG-N 3.23Å
391T76.2Confident68.2Low10 Ų1044.1 Ų44.16%0.06125%0.253CS..  trans-92.4-6.2173.656.70000113.6R335 F337 L371 G375 F376 L378R335-T391 PolarHBondContact NH1-O 2.84Å; R335-T391 PolarHBondContact NH2-O 3.33Å; F337-T391 HydrophobicContact CE2-CG2 3.96Å; F337-T391 HydrophobicContact CZ-CG2 3.94Å; L371-T391 HydrophobicContact CD2-CG2 3.62Å; G375-T391 WeakPolarHBondContact O-CG2 3.3Å; G375-T391 PolarHBondContact O-OG1 2.95Å; F376-T391 VanDerWaalsContact C-OG1 3.27Å; F376-T391 VanDerWaalsContact CA-OG1 3.26Å; F376-T391 WeakPolarHBondContact CA-OG1 3.18Å; F376-T391 PolarHBondContact O-N 3.05Å; F376-T391 VanDerWaalsContact O-N 3.1Å; F376-T391 PolarHBondContact O-OG1 2.82Å; L378-T391 HydrophobicContact CB-CG2 3.74Å
392Y68.7Low67Low35 Ų3548.3 Ų48.314%0.13729%0.288CS..SBendtrans-63.2142175.1-79.9-94000110.8H12 S50 F376 S390 N394H12-Y392 AromaticContact CD2-CE2 3.83Å; H12-Y392 AromaticContact CD2-CZ 3.83Å; H12-Y392 AromaticContact CE1-CD2 3.36Å; H12-Y392 WeakPolarHBondContact CE1-CD2 3.43Å; H12-Y392 AromaticContact CE1-CE1 3.83Å; H12-Y392 AromaticContact CE1-CE2 3.07Å; H12-Y392 WeakPolarHBondContact CE1-CE2 3.23Å; H12-Y392 AromaticContact CE1-CG 3.84Å; H12-Y392 AromaticContact CE1-CZ 3.32Å; H12-Y392 AromaticContact CG-CE2 3.64Å; H12-Y392 AromaticContact ND1-CD2 3.47Å; H12-Y392 WeakPolarHBondContact ND1-CD2 3.36Å; H12-Y392 AromaticContact ND1-CE2 3.16Å; H12-Y392 WeakPolarHBondContact ND1-CE2 3.23Å; H12-Y392 AromaticContact ND1-CZ 3.84Å; H12-Y392 AromaticContact NE2-CE1 3.91Å; H12-Y392 AromaticContact NE2-CE2 3.53Å; H12-Y392 AromaticContact NE2-CZ 3.33Å; H12-Y392 VanDerWaalsContact NE2-CZ 3.33Å; H12-Y392 PolarHBondContact NE2-OH 3.3Å; S50-Y392 WeakPolarHBondContact O-CE1 3.45Å; F376-Y392 HydrophobicContact CB-CE2 3.85Å; F376-Y392 HydrophobicContact CD1-CD2 4.46Å; F376-Y392 AromaticContact CD1-CE2 3.36Å; F376-Y392 HydrophobicContact CD1-CE2 3.36Å; F376-Y392 AromaticContact CD1-CZ 3.68Å; F376-Y392 WeakPolarHBondContact CD1-OH 3.29Å; F376-Y392 HydrophobicContact CD2-CE2 4.45Å; F376-Y392 HydrophobicContact CE1-CE2 4.01Å; F376-Y392 AromaticContact CE1-CZ 3.83Å; F376-Y392 WeakPolarHBondContact CE1-OH 3.4Å; F376-Y392 AromaticContact CG-CE2 3.64Å; F376-Y392 HydrophobicContact CG-CE2 3.64Å; F376-Y392 WeakPolarHBondContact CZ-OH 3.47Å; S390-Y392 PolarHBondContact OG-N 3.23Å; Y392-N394 PolarHBondContact O-N 2.61Å
393A57.4Low66.3Low65 Ų6551.9 Ų51.954%0.53731%0.307SS..  trans-61.1132.5-171.800000111.8D395A393-D395 VanDerWaalsContact C-N 3.32Å; A393-D395 PolarHBondContact O-N 2.97Å; A393-D395 VanDerWaalsContact O-N 3.14Å
394N50.4Low66.4Low72 Ų7253.1 Ų53.139%0.38531%0.309SS..  trans-82.878.2170.7-70.3-42.2000109.4Y392 T396Y392-N394 PolarHBondContact O-N 2.61Å; N394-T396 PolarHBondContact O-N 3.05Å
395D47.4Very low67Low101 Ų10152.3 Ų52.354%0.5431%0.306SS..PPolyproline II helixtrans-60.6126.2151.1-86.65.4000107Y46 K83 A393Y46-D395 PolarHBondContact OH-OD2 2.93Å; K83-D395 HydrophobicContact CD-CB 4.41Å; A393-D395 VanDerWaalsContact C-N 3.32Å; A393-D395 PolarHBondContact O-N 2.97Å; A393-D395 VanDerWaalsContact O-N 3.14Å
396T46.6Very low67.2Low112 Ų11254.8 Ų54.869%0.68732%0.322SS*.PPolyproline II helixtrans-64153.7-165.444.60000113.3N394 V398N394-T396 PolarHBondContact O-N 3.05Å; T396-V398 PolarHBondContact O-N 3.01Å
397E44.4Very low67.3Low140 Ų14056 Ų5665%0.65433%0.33SS*.PPolyproline II helixtrans-55.7129.4-177.7-66.2-160.599.300112.2K85 G399K85-E397 WeakPolarHBondContact CE-OE1 3.27Å; K85-E397 IonicContact NZ-OE1 2.6Å; K85-E397 PolarHBondContact NZ-OE1 3.08Å; E397-G399 PolarHBondContact O-N 2.83Å; E397-G399 VanDerWaalsContact O-N 3.16Å
398V38.4Very low67.5Low34 Ų3456.8 Ų56.821%0.20634%0.337CS..THydrogen-bonded Turntrans-56.7119.8167.5-177.40000108.5K83 T396 L701K83-V398 HydrophobicContact CB-CG2 3.91Å; K83-V398 HydrophobicContact CD-CG2 4.18Å; K83-V398 HydrophobicContact CG-CG2 3.76Å; T396-V398 PolarHBondContact O-N 3.01Å; V398-L701 HydrophobicContact CG1-CD1 4.16Å; V398-L701 HydrophobicContact CG1-CD2 4.24Å
399G41.9Very low67.7Low48 Ų4857.5 Ų57.550%0.49534%0.343SS..THydrogen-bonded Turntrans172.4-31.6-175.900000114.6E397E397-G399 PolarHBondContact O-N 2.83Å; E397-G399 VanDerWaalsContact O-N 3.16Å
400N44.8Very low68Low143 Ų14358.1 Ų58.177%0.76535%0.347SS*.  trans-156.278.2166.6-90-50.9000109.6A402N400-A402 PolarHBondContact O-N 2.87Å
401E54.4Low68.5Low38 Ų3857 Ų5718%0.17834%0.34CS..  trans-70.1126.4164.4-62.1-166.2119.100108.2K83 N403 S723K83-E401 WeakPolarHBondContact CE-OE1 3.43Å; K83-E401 IonicContact NZ-OE1 3.73Å; K83-E401 PolarHBondContact NZ-OE1 3.04Å; E401-N403 PolarHBondContact O-N 3.08Å; E401-N403 VanDerWaalsContact O-N 3.11Å; E401-S723 VanDerWaalsContact CD-OG 3.28Å; E401-S723 PolarHBondContact OE1-OG 3.24Å; E401-S723 WeakPolarHBondContact OE2-CB 3.46Å; E401-S723 PolarHBondContact OE2-N 3.26Å; E401-S723 PolarHBondContact OE2-OG 2.87Å
402A64.2Low69.1Low89 Ų8959.2 Ų59.274%0.73635%0.354SS*.SBendtrans-60.9-24.6-175.500000112.7N400 N422N400-A402 PolarHBondContact O-N 2.87Å; A402-N422 PolarHBondContact O-ND2 2.81Å
403N73Confident70.1Confident75 Ų7560.3 Ų60.340%0.40136%0.362SS..SBendtrans-109130.1169.8-66-44.6000110.3E401 N422 S423 S723E401-N403 PolarHBondContact O-N 3.08Å; E401-N403 VanDerWaalsContact O-N 3.11Å; N403-N422 WeakPolarHBondContact CA-OD1 3.49Å; N403-S423 VanDerWaalsContact OD1-CB 3.22Å; N403-S423 WeakPolarHBondContact OD1-CB 3.34Å; N403-S423 PolarHBondContact OD1-OG 2.78Å; N403-S723 WeakPolarHBondContact O-CA 3.47Å; N403-S723 WeakPolarHBondContact O-CB 3.34Å
404Y84.4Confident71.6Confident76 Ų7662.4 Ų62.430%0.29836%0.357SS..  trans-139.3154.2174.561.1-96.7000112.1N421 N422 C722Y404-N421 VanDerWaalsContact O-CA 3.23Å; Y404-N421 WeakPolarHBondContact O-CA 2.93Å; Y404-N421 VanDerWaalsContact O-CB 3.29Å; Y404-N421 WeakPolarHBondContact O-CB 3.43Å; Y404-N422 HydrophobicContact CD1-CB 4.42Å; Y404-N422 HydrophobicContact CD2-CB 4.44Å; Y404-N422 HydrophobicContact CE1-CB 4.06Å; Y404-N422 WeakPolarHBondContact CE1-ND2 3.43Å; Y404-N422 HydrophobicContact CE2-CB 4.08Å; Y404-N422 PolarHBondContact N-OD1 3.04Å; Y404-N422 PolarHBondContact O-N 3.39Å; Y404-N422 PolarHBondContact O-OD1 3.45Å; Y404-C722 CarbonylContact C-O 3.56Å; Y404-C722 VanDerWaalsContact CA-O 3.23Å; Y404-C722 WeakPolarHBondContact CA-O 3.26Å; Y404-C722 WeakPolarHBondContact CB-O 3.14Å
405V89.8Confident73.6Confident14 Ų1463 Ų639%0.08536%0.356CS..EExtended strand (participates in β ladder)trans-67.8128.8178.5-175.60000110.6Y419 T718 C722 I725V405-Y419 HydrophobicContact CG1-CD2 4.33Å; V405-Y419 HydrophobicContact CG2-CD2 3.71Å; V405-Y419 HydrophobicContact CG2-CE2 4.06Å; V405-T718 HydrophobicContact CG1-CG2 4.37Å; V405-C722 PolarHBondContact N-O 3.26Å; V405-I725 HydrophobicContact CG1-CG1 4.4Å; V405-I725 HydrophobicContact CG2-CG1 4.49Å
406C90.1Very high75.8Confident52 Ų5261.8 Ų61.835%0.35134%0.344SS..EExtended strand (participates in β ladder)trans-104.8-36.8176.6-68.80000112.6G420 N422 V448C406-G420 PolarHBondContact N-O 2.7Å; C406-N422 VanDerWaalsContact SG-CA 3.57Å; C406-N422 PolarHBondContact SG-N 2.8Å; C406-N422 VanDerWaalsContact SG-N 3.4Å; C406-V448 WeakPolarHBondContact CB-O 3.36Å
407V91.8Very high78Confident28 Ų2856.4 Ų56.417%0.1731%0.312CS..EExtended strand (participates in β ladder)trans-145.5148.3-175.960.50000110.5Y419 G420 V448 L451V407-Y419 WeakPolarHBondContact O-CA 3.42Å; V407-G420 PolarHBondContact N-O 3.22Å; V407-G420 PolarHBondContact O-N 3.49Å; V407-V448 HydrophobicContact CG1-CB 4.01Å; V407-V448 HydrophobicContact CG1-CG1 3.7Å; V407-L451 HydrophobicContact CG1-CD1 4.01Å; V407-L451 HydrophobicContact CG1-CG 3.98Å; V407-L451 HydrophobicContact CG2-CB 4.45Å
408A94.3Very high80.4Confident20 Ų2049.8 Ų49.817%0.16528%0.281CS..EExtended strand (participates in β ladder)trans-141.4148.8-178.100000110.7A418 L707 T718 I725A408-A418 CarbonylContact C-O 3.53Å; A408-A418 WeakPolarHBondContact CA-O 3.44Å; A408-L707 HydrophobicContact CB-CD1 3.66Å; A408-T718 HydrophobicContact CB-CG2 3.67Å; A408-I725 HydrophobicContact CB-CD1 3.6Å
409A93.5Very high83Confident15 Ų1548.3 Ų48.312%0.12427%0.272CS..EExtended strand (participates in β ladder)trans-143.7157.8173.800000110.5A417 A418 L451 F453A409-A417 CarbonylContact O-C 3.58Å; A409-A417 VanDerWaalsContact O-CA 3.26Å; A409-A417 WeakPolarHBondContact O-CA 3.4Å; A409-A417 WeakPolarHBondContact O-CB 3.37Å; A409-A418 PolarHBondContact N-O 3.34Å; A409-A418 PolarHBondContact O-N 3.32Å; A409-L451 HydrophobicContact CB-CB 4.16Å; A409-F453 HydrophobicContact CB-CD2 4.02Å; A409-F453 HydrophobicContact CB-CE2 3.78Å
410I93.1Very high85.4Confident31 Ų3146 Ų4616%0.15925%0.248CC..EExtended strand (participates in β ladder)trans-115.9144.9172.6-61.5179.6000108.7Y414 A417 L431 F453 L707 L716I410-Y414 HydrophobicContact CG2-CD1 3.83Å; I410-A417 HydrophobicContact CG1-CB 4.41Å; I410-L431 HydrophobicContact CG2-CD1 4.01Å; I410-F453 WeakPolarHBondContact O-CD2 3.38Å; I410-L707 HydrophobicContact CD1-CB 3.67Å; I410-L707 HydrophobicContact CG1-CB 4.17Å; I410-L707 HydrophobicContact CG1-CD1 4.48Å; I410-L716 HydrophobicContact CD1-CD1 3.69Å; I410-L716 HydrophobicContact CD1-CG 4.15Å; I410-L716 HydrophobicContact CG1-CD1 3.66Å
411S93.5Very high87.5Confident0 Ų039.9 Ų39.90%022%0.215CC..  trans-68.7149.117760.60000111.9D413 Y414 K415 Y416S411-D413 WeakPolarHBondContact CB-OD1 3.37Å; S411-D413 PolarHBondContact O-N 2.99Å; S411-D413 PolarHBondContact OG-OD1 2.9Å; S411-Y414 PolarHBondContact O-N 2.99Å; S411-K415 PolarHBondContact OG-N 3.18Å; S411-Y416 PolarHBondContact N-O 3.24Å; S411-Y416 PolarHBondContact OG-N 2.86Å; S411-Y416 PolarHBondContact OG-O 3.28Å
412P88.9Confident89.1Confident56 Ų5639.8 Ų39.836%0.36422%0.216SC..THydrogen-bonded Turntrans-58.5-19.7177.3-27.936.6000115.2Y414P412-Y414 WeakPolarHBondContact O-CE2 3.46Å
413D89.5Confident90.1Very high57 Ų5736.7 Ų36.731%0.30519%0.188SC..THydrogen-bonded Turntrans-93.81.3175.882.8-24.9000114.3S411 K415S411-D413 WeakPolarHBondContact CB-OD1 3.37Å; S411-D413 PolarHBondContact O-N 2.99Å; S411-D413 PolarHBondContact OG-OD1 2.9Å; D413-K415 PolarHBondContact O-N 2.86Å; D413-K415 VanDerWaalsContact O-N 3.15Å; D413-K415 PolarHBondContact OD1-N 2.81Å; D413-K415 VanDerWaalsContact OD1-N 3.15Å; D413-K415 WeakPolarHBondContact OD2-CD 3.48Å; D413-K415 WeakPolarHBondContact OD2-CG 3.45Å; D413-K415 IonicContact OD2-NZ 3.26Å; D413-K415 PolarHBondContact OD2-NZ 2.88Å
414Y89.8Confident90.7Very high109 Ų10933.5 Ų33.543%0.42717%0.174SC..SBendtrans55.520.8-179.8-48.7-78.1000116.1I410 S411 P412 L431 P710I410-Y414 HydrophobicContact CG2-CD1 3.83Å; S411-Y414 PolarHBondContact O-N 2.99Å; P412-Y414 WeakPolarHBondContact O-CE2 3.46Å; Y414-L431 VanDerWaalsContact O-CD1 3.31Å; Y414-L431 WeakPolarHBondContact O-CD1 3.05Å; Y414-P710 HydrophobicContact CD1-CG 4.41Å; Y414-P710 HydrophobicContact CD2-CG 4.19Å; Y414-P710 HydrophobicContact CE1-CG 3.86Å; Y414-P710 HydrophobicContact CE2-CG 3.62Å; Y414-P710 VanDerWaalsContact CZ-CG 3.43Å
415K90.6Very high90.9Very high86 Ų8634 Ų3437%0.37418%0.175SC..SBendtrans-92.9-21.4174.4-63.3-169.4-157.864.30114.3S411 D413 L431S411-K415 PolarHBondContact OG-N 3.18Å; D413-K415 PolarHBondContact O-N 2.86Å; D413-K415 VanDerWaalsContact O-N 3.15Å; D413-K415 PolarHBondContact OD1-N 2.81Å; D413-K415 VanDerWaalsContact OD1-N 3.15Å; D413-K415 WeakPolarHBondContact OD2-CD 3.48Å; D413-K415 WeakPolarHBondContact OD2-CG 3.45Å; D413-K415 IonicContact OD2-NZ 3.26Å; D413-K415 PolarHBondContact OD2-NZ 2.88Å; K415-L431 VanDerWaalsContact O-CB 3.29Å; K415-L431 WeakPolarHBondContact O-CB 3.5Å; K415-L431 PolarHBondContact O-N 3.49Å
416Y93.8Very high91Very high74 Ų7433.5 Ų33.529%0.2917%0.172SC..EExtended strand (participates in β ladder)trans-129151.7-175.3-50.6-69.9000111.7S411 W429 L431 I437 M474S411-Y416 PolarHBondContact N-O 3.24Å; S411-Y416 PolarHBondContact OG-N 2.86Å; S411-Y416 PolarHBondContact OG-O 3.28Å; Y416-W429 VanDerWaalsContact CA-O 3.31Å; Y416-W429 WeakPolarHBondContact CA-O 3.16Å; Y416-L431 WeakPolarHBondContact O-CD1 3.42Å; Y416-I437 HydrophobicContact CD1-CD1 3.57Å; Y416-I437 HydrophobicContact CE1-CD1 3.64Å; Y416-M474 HydrophobicContact CD2-CE 4.04Å; Y416-M474 HydrophobicContact CG-CE 4.27Å
417A94.1Very high91.1Very high0 Ų031 Ų310%016%0.155CC..EExtended strand (participates in β ladder)trans-126.1146.5164.200000109.6A409 I410 W429 L431 L716A409-A417 CarbonylContact O-C 3.58Å; A409-A417 VanDerWaalsContact O-CA 3.26Å; A409-A417 WeakPolarHBondContact O-CA 3.4Å; A409-A417 WeakPolarHBondContact O-CB 3.37Å; I410-A417 HydrophobicContact CG1-CB 4.41Å; A417-W429 HydrophobicContact CB-CB 4.43Å; A417-W429 PolarHBondContact N-O 3.14Å; A417-W429 WeakPolarHBondContact O-CB 3.31Å; A417-W429 PolarHBondContact O-N 3.25Å; A417-L431 HydrophobicContact CB-CD1 4.44Å; A417-L431 HydrophobicContact CB-CD2 4.04Å; A417-L431 HydrophobicContact CB-CG 4.33Å; A417-L716 HydrophobicContact CB-CD1 3.47Å; A417-L716 VanDerWaalsContact CB-CD1 3.47Å
418A94.6Very high91.1Very high0 Ų029.8 Ų29.80%015%0.148CC..EExtended strand (participates in β ladder)trans-120.8141.5173.500000109.6A408 A409 T427 L428 L451 F453 L460A408-A418 CarbonylContact C-O 3.53Å; A408-A418 WeakPolarHBondContact CA-O 3.44Å; A409-A418 PolarHBondContact N-O 3.34Å; A409-A418 PolarHBondContact O-N 3.32Å; A418-T427 VanDerWaalsContact CA-O 3.31Å; A418-T427 WeakPolarHBondContact CA-O 3.36Å; A418-L428 HydrophobicContact CB-CD1 4.16Å; A418-L451 HydrophobicContact CB-CD1 4.31Å; A418-F453 HydrophobicContact CB-CE1 4.14Å; A418-F453 HydrophobicContact CB-CE2 3.97Å; A418-F453 HydrophobicContact CB-CZ 3.42Å; A418-F453 VanDerWaalsContact CB-CZ 3.42Å; A418-L460 HydrophobicContact CB-CD1 4.06Å; A418-L460 HydrophobicContact CB-CD2 3.44Å; A418-L460 VanDerWaalsContact CB-CD2 3.44Å; A418-L460 HydrophobicContact CB-CG 4.42Å
419Y93.6Very high90.8Very high4 Ų429.5 Ų29.52%0.01614%0.142CC..EExtended strand (participates in β ladder)trans-140.1139.6179.367.9-95.2000112.9V405 V407 V426 T427 W429 D436 H724 I725V405-Y419 HydrophobicContact CG1-CD2 4.33Å; V405-Y419 HydrophobicContact CG2-CD2 3.71Å; V405-Y419 HydrophobicContact CG2-CE2 4.06Å; V407-Y419 WeakPolarHBondContact O-CA 3.42Å; Y419-V426 CarbonylContact O-C 3.55Å; Y419-V426 WeakPolarHBondContact O-CA 3.39Å; Y419-T427 HydrophobicContact CE1-CG2 3.93Å; Y419-T427 HydrophobicContact CE2-CG2 4.47Å; Y419-T427 PolarHBondContact N-O 3.5Å; Y419-T427 PolarHBondContact O-N 3.39Å; Y419-W429 HydrophobicContact CE1-CB 4.4Å; Y419-W429 HydrophobicContact CE1-CG 4.46Å; Y419-D436 PolarHBondContact OH-OD1 2.96Å; Y419-H724 PolarHBondContact OH-ND1 3.32Å; Y419-I725 HydrophobicContact CD1-CB 4.49Å; Y419-I725 HydrophobicContact CD1-CD1 3.95Å; Y419-I725 HydrophobicContact CD1-CG1 4.05Å; Y419-I725 HydrophobicContact CG-CD1 4Å; Y419-I725 HydrophobicContact CG-CG1 4.03Å
420G91.4Very high90.5Very high0 Ų030.3 Ų30.30%015%0.145CC..EExtended strand (participates in β ladder)trans-114138.3-176.100000110.6C406 V407 R425C406-G420 PolarHBondContact N-O 2.7Å; V407-G420 PolarHBondContact N-O 3.22Å; V407-G420 PolarHBondContact O-N 3.49Å; G420-R425 WeakPolarHBondContact CA-O 3.44Å
421N89.8Confident90.3Very high14 Ų1429 Ų298%0.07514%0.138CC..EExtended strand (participates in β ladder)trans-108.7171-175.878.22.9000113.4Y404 S423 G424 R425 M447 V448Y404-N421 VanDerWaalsContact O-CA 3.23Å; Y404-N421 WeakPolarHBondContact O-CA 2.93Å; Y404-N421 VanDerWaalsContact O-CB 3.29Å; Y404-N421 WeakPolarHBondContact O-CB 3.43Å; N421-S423 PolarHBondContact ND2-OG 2.83Å; N421-S423 VanDerWaalsContact ND2-OG 3.15Å; N421-S423 PolarHBondContact O-N 3.45Å; N421-S423 PolarHBondContact OD1-N 2.96Å; N421-S423 VanDerWaalsContact OD1-N 3.13Å; N421-S423 PolarHBondContact OD1-OG 2.94Å; N421-S423 VanDerWaalsContact OD1-OG 3.13Å; N421-G424 PolarHBondContact O-N 3.38Å; N421-G424 VanDerWaalsContact O-N 3.14Å; N421-G424 PolarHBondContact OD1-N 3.46Å; N421-R425 PolarHBondContact N-O 3.42Å; N421-R425 PolarHBondContact OD1-N 3.24Å; N421-R425 PolarHBondContact OD1-O 3.35Å; N421-M447 WeakPolarHBondContact O-CA 3Å; N421-V448 PolarHBondContact O-N 2.77Å
422N88Confident89.8Confident36 Ų3635.5 Ų35.519%0.19317%0.168CC..THydrogen-bonded Turntrans-64.2-18.2178.566.7-40.1000115.1A402 N403 Y404 C406 M447A402-N422 PolarHBondContact O-ND2 2.81Å; N403-N422 WeakPolarHBondContact CA-OD1 3.49Å; Y404-N422 HydrophobicContact CD1-CB 4.42Å; Y404-N422 HydrophobicContact CD2-CB 4.44Å; Y404-N422 HydrophobicContact CE1-CB 4.06Å; Y404-N422 WeakPolarHBondContact CE1-ND2 3.43Å; Y404-N422 HydrophobicContact CE2-CB 4.08Å; Y404-N422 PolarHBondContact N-OD1 3.04Å; Y404-N422 PolarHBondContact O-N 3.39Å; Y404-N422 PolarHBondContact O-OD1 3.45Å; C406-N422 VanDerWaalsContact SG-CA 3.57Å; C406-N422 PolarHBondContact SG-N 2.8Å; C406-N422 VanDerWaalsContact SG-N 3.4Å; N422-M447 HydrophobicContact CB-CB 4.48Å; N422-M447 WeakPolarHBondContact O-CA 3.5Å; N422-M447 PolarHBondContact O-N 2.7Å
423S84Confident89.3Confident23 Ų2337.9 Ų37.916%0.16118%0.178CC..THydrogen-bonded Turntrans-95.25.9174.1520000114.1N403 N421 S443 G445N403-S423 VanDerWaalsContact OD1-CB 3.22Å; N403-S423 WeakPolarHBondContact OD1-CB 3.34Å; N403-S423 PolarHBondContact OD1-OG 2.78Å; N421-S423 PolarHBondContact ND2-OG 2.83Å; N421-S423 VanDerWaalsContact ND2-OG 3.15Å; N421-S423 PolarHBondContact O-N 3.45Å; N421-S423 PolarHBondContact OD1-N 2.96Å; N421-S423 VanDerWaalsContact OD1-N 3.13Å; N421-S423 PolarHBondContact OD1-OG 2.94Å; N421-S423 VanDerWaalsContact OD1-OG 3.13Å; S423-S443 WeakPolarHBondContact O-CB 3.16Å; S423-G445 VanDerWaalsContact O-CA 3.31Å; S423-G445 WeakPolarHBondContact O-CA 3.34Å; S423-G445 PolarHBondContact O-N 2.9Å
424G86.1Confident88.9Confident9 Ų935.9 Ų35.99%0.09317%0.169CC..SBendtrans78.728.9173.600000114.4N421 S444 L446N421-G424 PolarHBondContact O-N 3.38Å; N421-G424 VanDerWaalsContact O-N 3.14Å; N421-G424 PolarHBondContact OD1-N 3.46Å; G424-S444 WeakPolarHBondContact CA-OG 3.14Å; G424-S444 PolarHBondContact O-N 3.3Å; G424-L446 WeakPolarHBondContact CA-O 3.48Å; G424-L446 PolarHBondContact N-O 2.7Å
425R88.5Confident88.3Confident86 Ų8636.7 Ų36.733%0.32518%0.176SC..  trans-98.9148.1163.8-67.4-167.8174.7-177.7-4.7110.8G420 N421 M439 T440 V448G420-R425 WeakPolarHBondContact CA-O 3.44Å; N421-R425 PolarHBondContact N-O 3.42Å; N421-R425 PolarHBondContact OD1-N 3.24Å; N421-R425 PolarHBondContact OD1-O 3.35Å; R425-M439 HydrophobicContact CB-CG 4.33Å; R425-M439 VanDerWaalsContact CD-SD 3.52Å; R425-M439 PolarHBondContact NH1-SD 3.03Å; R425-T440 VanDerWaalsContact CA-OG1 3.31Å; R425-T440 WeakPolarHBondContact CA-OG1 3.33Å; R425-V448 WeakPolarHBondContact O-CG2 3.12Å
426V91.9Very high87.9Confident3 Ų336 Ų362%0.01818%0.176CC..EExtended strand (participates in β ladder)trans-114.1138.8169.4-1780000109Y419 W438 M439 T440 V448 L451 L460 S462 L472Y419-V426 CarbonylContact O-C 3.55Å; Y419-V426 WeakPolarHBondContact O-CA 3.39Å; V426-W438 HydrophobicContact CG1-CZ3 4.42Å; V426-M439 WeakPolarHBondContact O-CA 3.43Å; V426-T440 HydrophobicContact CB-CG2 3.9Å; V426-T440 PolarHBondContact N-OG1 3.2Å; V426-T440 PolarHBondContact O-N 3.07Å; V426-T440 PolarHBondContact O-OG1 3.44Å; V426-V448 HydrophobicContact CG2-CG1 4.24Å; V426-V448 HydrophobicContact CG2-CG2 3.93Å; V426-L451 HydrophobicContact CG1-CD1 4.46Å; V426-L451 HydrophobicContact CG1-CD2 3.96Å; V426-L451 HydrophobicContact CG2-CD2 3.99Å; V426-L460 HydrophobicContact CG1-CD2 3.69Å; V426-S462 WeakPolarHBondContact CG2-OG 3.39Å; V426-L472 HydrophobicContact CB-CD1 3.86Å; V426-L472 HydrophobicContact CG1-CD1 3.99Å; V426-L472 HydrophobicContact CG2-CD1 4.02Å
427T91.7Very high87.6Confident1 Ų136.2 Ų36.21%0.00618%0.182CC..EExtended strand (participates in β ladder)trans-121.4136.1177.8-42.80000108.7A418 Y419 D436 W438 M439A418-T427 VanDerWaalsContact CA-O 3.31Å; A418-T427 WeakPolarHBondContact CA-O 3.36Å; Y419-T427 HydrophobicContact CE1-CG2 3.93Å; Y419-T427 HydrophobicContact CE2-CG2 4.47Å; Y419-T427 PolarHBondContact N-O 3.5Å; Y419-T427 PolarHBondContact O-N 3.39Å; T427-D436 HydrophobicContact CG2-CB 4.22Å; T427-W438 WeakPolarHBondContact CA-O 3.45Å; T427-W438 WeakPolarHBondContact CG2-O 3.44Å; T427-M439 HydrophobicContact CG2-CB 4.26Å; T427-M439 HydrophobicContact CG2-CE 4.23Å
428L92.1Very high87.4Confident2 Ų237.5 Ų37.51%0.0119%0.187CC..EExtended strand (participates in β ladder)trans-102.3135170.8-171.472.5000109.7A418 I437 W438 F453 M474A418-L428 HydrophobicContact CB-CD1 4.16Å; L428-I437 HydrophobicContact CD2-CD1 4.06Å; L428-I437 HydrophobicContact CG-CD1 4.24Å; L428-I437 PolarHBondContact O-N 3.31Å; L428-W438 HydrophobicContact CB-CD2 3.69Å; L428-W438 VanDerWaalsContact CB-CE2 3.41Å; L428-W438 HydrophobicContact CB-CE3 4.05Å; L428-W438 HydrophobicContact CB-CG 4.27Å; L428-W438 HydrophobicContact CB-CH2 3.95Å; L428-W438 HydrophobicContact CB-CZ2 3.58Å; L428-W438 HydrophobicContact CB-CZ3 4.16Å; L428-W438 HydrophobicContact CD2-CZ2 3.86Å; L428-W438 VanDerWaalsContact CD2-NE1 3.34Å; L428-W438 HydrophobicContact CG-CZ2 4.19Å; L428-W438 PolarHBondContact N-O 3.38Å; L428-F453 HydrophobicContact CD1-CE1 3.98Å; L428-F453 HydrophobicContact CD1-CZ 4.16Å; L428-M474 HydrophobicContact CD1-CE 3.8Å; L428-M474 HydrophobicContact CD1-SD 3.84Å; L428-M474 HydrophobicContact CD2-CE 3.84Å; L428-M474 HydrophobicContact CD2-SD 4.05Å; L428-M474 HydrophobicContact CG-CE 4.49Å
429W88.8Confident87.1Confident13 Ų1340.9 Ų40.95%0.04920%0.203CC..EExtended strand (participates in β ladder)trans-125.2132.7-170.1-153.463000110.7A79 Y416 A417 Y419 L431 C434 D436 L716 C727A79-W429 HydrophobicContact CB-CH2 4.17Å; A79-W429 HydrophobicContact CB-CZ2 3.99Å; Y416-W429 VanDerWaalsContact CA-O 3.31Å; Y416-W429 WeakPolarHBondContact CA-O 3.16Å; A417-W429 HydrophobicContact CB-CB 4.43Å; A417-W429 PolarHBondContact N-O 3.14Å; A417-W429 WeakPolarHBondContact O-CB 3.31Å; A417-W429 PolarHBondContact O-N 3.25Å; Y419-W429 HydrophobicContact CE1-CB 4.4Å; Y419-W429 HydrophobicContact CE1-CG 4.46Å; W429-L431 HydrophobicContact CE3-CD2 3.68Å; W429-L431 HydrophobicContact CZ3-CD2 3.75Å; W429-C434 HydrophobicContact CH2-CB 3.44Å; W429-C434 VanDerWaalsContact CH2-CB 3.44Å; W429-C434 VanDerWaalsContact CZ2-CA 3.41Å; W429-C434 HydrophobicContact CZ2-CB 3.63Å; W429-C434 VanDerWaalsContact CZ2-O 3.24Å; W429-C434 WeakPolarHBondContact CZ2-O 3.37Å; W429-C434 HydrophobicContact CZ3-CB 4.34Å; W429-D436 PolarHBondContact NE1-OD1 3.04Å; W429-L716 HydrophobicContact CE3-CD2 4.4Å; W429-L716 HydrophobicContact CZ3-CD2 3.89Å; W429-C727 HydrophobicContact CH2-CB 3.26Å; W429-C727 HydrophobicContact CZ2-CB 4.39Å; W429-C727 HydrophobicContact CZ3-CB 3.56Å
430D87.3Confident86.5Confident33 Ų3341.3 Ų41.318%0.17621%0.206CC..EExtended strand (participates in β ladder)trans-80.2121.1174.2-175.7-28.8000109.4E432 N433 C434 H435 I437D430-E432 WeakPolarHBondContact OD1-CA 3.49Å; D430-E432 WeakPolarHBondContact OD1-CB 3.28Å; D430-E432 PolarHBondContact OD1-N 2.94Å; D430-N433 HydrophobicContact CB-CB 4.36Å; D430-N433 PolarHBondContact OD1-N 3.5Å; D430-N433 PolarHBondContact OD2-ND2 3.41Å; D430-C434 WeakPolarHBondContact O-CA 3.11Å; D430-C434 PolarHBondContact O-N 2.93Å; D430-H435 PolarHBondContact N-O 2.96Å; D430-H435 PolarHBondContact O-N 2.73Å; D430-I437 HydrophobicContact CB-CD1 3.9Å; D430-I437 HydrophobicContact CB-CG1 3.84Å
431L87.6Confident85.6Confident3 Ų344.6 Ų44.62%0.01623%0.228CC..THydrogen-bonded Turntrans-80.1-29.7177-66.2173.6000112.8I410 Y414 K415 Y416 A417 W429 R714 L716I410-L431 HydrophobicContact CG2-CD1 4.01Å; Y414-L431 VanDerWaalsContact O-CD1 3.31Å; Y414-L431 WeakPolarHBondContact O-CD1 3.05Å; K415-L431 VanDerWaalsContact O-CB 3.29Å; K415-L431 WeakPolarHBondContact O-CB 3.5Å; K415-L431 PolarHBondContact O-N 3.49Å; Y416-L431 WeakPolarHBondContact O-CD1 3.42Å; A417-L431 HydrophobicContact CB-CD1 4.44Å; A417-L431 HydrophobicContact CB-CD2 4.04Å; A417-L431 HydrophobicContact CB-CG 4.33Å; W429-L431 HydrophobicContact CE3-CD2 3.68Å; W429-L431 HydrophobicContact CZ3-CD2 3.75Å; L431-R714 HydrophobicContact CB-CG 4.3Å; L431-R714 VanDerWaalsContact O-CZ 3.24Å; L431-R714 PolarHBondContact O-NE 2.72Å; L431-R714 PolarHBondContact O-NH2 2.7Å; L431-L716 HydrophobicContact CD2-CD1 4.05Å; L431-L716 HydrophobicContact CD2-CD2 3.79Å; L431-L716 HydrophobicContact CD2-CG 4.36Å
432E83.9Confident84.7Confident136 Ų13652 Ų5264%0.63626%0.259SS*.THydrogen-bonded Turntrans-65.5-50174.9-69.2-165.5179.600110.3D430 R714D430-E432 WeakPolarHBondContact OD1-CA 3.49Å; D430-E432 WeakPolarHBondContact OD1-CB 3.28Å; D430-E432 PolarHBondContact OD1-N 2.94Å; E432-R714 PolarHBondContact O-NH2 3.3Å
433N78.3Confident83.8Confident106 Ų10653.2 Ų53.257%0.56727%0.271SS*.THydrogen-bonded Turntrans-92.4-13.4-175.8-64.6-70000114.9D430 H435D430-N433 HydrophobicContact CB-CB 4.36Å; D430-N433 PolarHBondContact OD1-N 3.5Å; D430-N433 PolarHBondContact OD2-ND2 3.41Å; N433-H435 PolarHBondContact O-ND1 2.99Å
434C81.1Confident83Confident16 Ų1654.2 Ų54.211%0.10828%0.278CS..THydrogen-bonded Turntrans57.745.3-177.8-64.50000114.1W429 D430W429-C434 HydrophobicContact CH2-CB 3.44Å; W429-C434 VanDerWaalsContact CH2-CB 3.44Å; W429-C434 VanDerWaalsContact CZ2-CA 3.41Å; W429-C434 HydrophobicContact CZ2-CB 3.63Å; W429-C434 VanDerWaalsContact CZ2-O 3.24Å; W429-C434 WeakPolarHBondContact CZ2-O 3.37Å; W429-C434 HydrophobicContact CZ3-CB 4.34Å; D430-C434 WeakPolarHBondContact O-CA 3.11Å; D430-C434 PolarHBondContact O-N 2.93Å
435H77.9Confident82.5Confident125 Ų12556.1 Ų56.158%0.57930%0.298SS*.EExtended strand (participates in β ladder)trans-137.3152.5-178.3-7872.5000112.2D430 N433 I437D430-H435 PolarHBondContact N-O 2.96Å; D430-H435 PolarHBondContact O-N 2.73Å; N433-H435 PolarHBondContact O-ND1 2.99Å; H435-I437 PolarHBondContact O-N 3.14Å
436D82.6Confident82.4Confident72 Ų7256.3 Ų56.339%0.38531%0.305SS..EExtended strand (participates in β ladder)trans-64.3126.2172.9-66.91000110.4Y419 T427 W429Y419-D436 PolarHBondContact OH-OD1 2.96Å; T427-D436 HydrophobicContact CG2-CB 4.22Å; W429-D436 PolarHBondContact NE1-OD1 3.04Å
437I86Confident82.3Confident79 Ų7960.2 Ų60.241%0.40532%0.324SS..EExtended strand (participates in β ladder)trans-85.8-48.5174.1-54.8178.7000109.8Y416 L428 D430 H435Y416-I437 HydrophobicContact CD1-CD1 3.57Å; Y416-I437 HydrophobicContact CE1-CD1 3.64Å; L428-I437 HydrophobicContact CD2-CD1 4.06Å; L428-I437 HydrophobicContact CG-CD1 4.24Å; L428-I437 PolarHBondContact O-N 3.31Å; D430-I437 HydrophobicContact CB-CD1 3.9Å; D430-I437 HydrophobicContact CB-CG1 3.84Å; H435-I437 PolarHBondContact O-N 3.14Å
438W89.7Confident82.4Confident27 Ų2760.3 Ų60.310%0.10232%0.324CS..EExtended strand (participates in β ladder)trans-156160174.954.7-109.5000111.3V426 T427 L428 T440 L460 L472 M474 G477V426-W438 HydrophobicContact CG1-CZ3 4.42Å; T427-W438 WeakPolarHBondContact CA-O 3.45Å; T427-W438 WeakPolarHBondContact CG2-O 3.44Å; L428-W438 HydrophobicContact CB-CD2 3.69Å; L428-W438 VanDerWaalsContact CB-CE2 3.41Å; L428-W438 HydrophobicContact CB-CE3 4.05Å; L428-W438 HydrophobicContact CB-CG 4.27Å; L428-W438 HydrophobicContact CB-CH2 3.95Å; L428-W438 HydrophobicContact CB-CZ2 3.58Å; L428-W438 HydrophobicContact CB-CZ3 4.16Å; L428-W438 HydrophobicContact CD2-CZ2 3.86Å; L428-W438 VanDerWaalsContact CD2-NE1 3.34Å; L428-W438 HydrophobicContact CG-CZ2 4.19Å; L428-W438 PolarHBondContact N-O 3.38Å; W438-T440 HydrophobicContact CZ3-CG2 4.12Å; W438-L460 HydrophobicContact CH2-CD2 4.22Å; W438-L472 HydrophobicContact CH2-CB 4.49Å; W438-L472 HydrophobicContact CH2-CD1 4.31Å; W438-M474 PolarHBondContact NE1-O 2.89Å; W438-G477 VanDerWaalsContact CE2-CA 3.44Å; W438-G477 VanDerWaalsContact CE2-N 3.3Å; W438-G477 VanDerWaalsContact CE3-CA 3.41Å
439M87.9Confident82.5Confident71 Ų7162 Ų6235%0.3534%0.335SS..EExtended strand (participates in β ladder)trans-127.7140169.1-174.4-176-66.100108.4R425 V426 T427R425-M439 HydrophobicContact CB-CG 4.33Å; R425-M439 VanDerWaalsContact CD-SD 3.52Å; R425-M439 PolarHBondContact NH1-SD 3.03Å; V426-M439 WeakPolarHBondContact O-CA 3.43Å; T427-M439 HydrophobicContact CG2-CB 4.26Å; T427-M439 HydrophobicContact CG2-CE 4.23Å
440T82.5Confident82.7Confident12 Ų1261.9 Ų61.97%0.07434%0.336CS..  trans-55.7123177.451.80000110.1R425 V426 W438 F442 L472R425-T440 VanDerWaalsContact CA-OG1 3.31Å; R425-T440 WeakPolarHBondContact CA-OG1 3.33Å; V426-T440 HydrophobicContact CB-CG2 3.9Å; V426-T440 PolarHBondContact N-OG1 3.2Å; V426-T440 PolarHBondContact O-N 3.07Å; V426-T440 PolarHBondContact O-OG1 3.44Å; W438-T440 HydrophobicContact CZ3-CG2 4.12Å; T440-F442 VanDerWaalsContact C-N 3.27Å; T440-F442 PolarHBondContact O-N 3.45Å; T440-L472 HydrophobicContact CG2-CD1 3.94Å; T440-L472 HydrophobicContact CG2-CD2 4.19Å
441P72.5Confident83Confident70 Ų7061.2 Ų61.246%0.45533%0.332SS..SBendtrans-66.2-30.6-170.823.4-33.1000112.8M478P441-M478 HydrophobicContact CG-SD 4.37Å
442F69.7Low83.3Confident168 Ų16863 Ų6374%0.73734%0.341SS*.SBendtrans-102.5134.4176.3-52.3-70.9000110.2T440T440-F442 VanDerWaalsContact C-N 3.27Å; T440-F442 PolarHBondContact O-N 3.45Å
443S70.4Confident83.8Confident62 Ų6256.7 Ų56.743%0.43431%0.311SS..  trans-93.2132.5167.647.40000109.4S423 G445S423-S443 WeakPolarHBondContact O-CB 3.16Å; S443-G445 PolarHBondContact O-N 3Å
444S66.8Low84.4Confident44 Ų4451.7 Ų51.731%0.30828%0.284SS..  trans-68.4-17.7170.262.60000112.9G424 L446G424-S444 WeakPolarHBondContact CA-OG 3.14Å; G424-S444 PolarHBondContact O-N 3.3Å; S444-L446 VanDerWaalsContact C-N 3.26Å; S444-L446 PolarHBondContact OG-N 3.11Å; S444-L446 PolarHBondContact OG-O 3.09Å
445G74.2Confident84.6Confident50 Ų5055.4 Ų55.452%0.51530%0.297SS..SBendtrans82.6-0.4-176.200000113.9S423 S443S423-G445 VanDerWaalsContact O-CA 3.31Å; S423-G445 WeakPolarHBondContact O-CA 3.34Å; S423-G445 PolarHBondContact O-N 2.9Å; S443-G445 PolarHBondContact O-N 3Å
446L86.4Confident85.1Confident90 Ų9054.7 Ų54.747%0.47130%0.297SS..SBendtrans-132.4141.1-178.8-72.6170.3000110.1G424 S444 D466G424-L446 WeakPolarHBondContact CA-O 3.48Å; G424-L446 PolarHBondContact N-O 2.7Å; S444-L446 VanDerWaalsContact C-N 3.26Å; S444-L446 PolarHBondContact OG-N 3.11Å; S444-L446 PolarHBondContact OG-O 3.09Å; L446-D466 HydrophobicContact CD1-CB 3.91Å
447M90.8Very high85.4Confident85 Ų8552.1 Ų52.142%0.41929%0.285SS..  trans-53.8141.5-168.566.8-178.974.900114.1N421 N422 T449 S464 A465N421-M447 WeakPolarHBondContact O-CA 3Å; N422-M447 HydrophobicContact CB-CB 4.48Å; N422-M447 WeakPolarHBondContact O-CA 3.5Å; N422-M447 PolarHBondContact O-N 2.7Å; M447-T449 HydrophobicContact CG-CG2 3.85Å; M447-T449 HydrophobicContact SD-CG2 4.25Å; M447-S464 VanDerWaalsContact O-CA 3.3Å; M447-S464 WeakPolarHBondContact O-CA 3.42Å; M447-S464 VanDerWaalsContact O-CB 3.25Å; M447-S464 WeakPolarHBondContact O-CB 3.3Å; M447-A465 HydrophobicContact CG-CB 3.63Å; M447-A465 PolarHBondContact O-N 3Å
448V93.8Very high85.6Confident2 Ų253 Ų531%0.01229%0.289CS..EExtended strand (participates in β ladder)trans-72.2126.9164.2-169.10000108C406 V407 N421 R425 V426 L451 G463C406-V448 WeakPolarHBondContact CB-O 3.36Å; V407-V448 HydrophobicContact CG1-CB 4.01Å; V407-V448 HydrophobicContact CG1-CG1 3.7Å; N421-V448 PolarHBondContact O-N 2.77Å; R425-V448 WeakPolarHBondContact O-CG2 3.12Å; V426-V448 HydrophobicContact CG2-CG1 4.24Å; V426-V448 HydrophobicContact CG2-CG2 3.93Å; V448-L451 HydrophobicContact CG1-CD2 4.11Å; V448-L451 HydrophobicContact CG1-CG 4.1Å; V448-G463 WeakPolarHBondContact CG1-O 3.33Å
449T93.5Very high85.7Confident39 Ų3952.7 Ų52.724%0.23929%0.289CS..EExtended strand (participates in β ladder)trans-110-24.8-173.244.80000113M447 G463 S464 A465 P489 V490M447-T449 HydrophobicContact CG-CG2 3.85Å; M447-T449 HydrophobicContact SD-CG2 4.25Å; T449-G463 PolarHBondContact N-O 2.95Å; T449-G463 PolarHBondContact OG1-O 3.03Å; T449-S464 WeakPolarHBondContact OG1-CA 3.46Å; T449-S464 PolarHBondContact OG1-N 2.88Å; T449-A465 HydrophobicContact CG2-CB 4.06Å; T449-P489 HydrophobicContact CG2-CB 4.48Å; T449-V490 WeakPolarHBondContact CB-O 3.41Å; T449-V490 PolarHBondContact OG1-O 2.8Å
450S92.8Very high86Confident9 Ų949.3 Ų49.36%0.06327%0.273CS..EExtended strand (participates in β ladder)trans-149.2142.3178570000112G463 V490 L493S450-G463 PolarHBondContact N-O 2.54Å; S450-G463 PolarHBondContact O-N 3.3Å; S450-G463 WeakPolarHBondContact OG-CA 3.36Å; S450-V490 PolarHBondContact OG-O 2.76Å; S450-L493 WeakPolarHBondContact OG-CD1 3.04Å; S450-L493 WeakPolarHBondContact OG-CG 3.24Å
451L95.1Very high86.6Confident19 Ų1948.8 Ų48.810%0.09927%0.269CS..EExtended strand (participates in β ladder)trans-132.5137174.1-74.7174.3000110.4V407 A409 A418 V426 V448 L460 L461V407-L451 HydrophobicContact CG1-CD1 4.01Å; V407-L451 HydrophobicContact CG1-CG 3.98Å; V407-L451 HydrophobicContact CG2-CB 4.45Å; A409-L451 HydrophobicContact CB-CB 4.16Å; A418-L451 HydrophobicContact CB-CD1 4.31Å; V426-L451 HydrophobicContact CG1-CD1 4.46Å; V426-L451 HydrophobicContact CG1-CD2 3.96Å; V426-L451 HydrophobicContact CG2-CD2 3.99Å; V448-L451 HydrophobicContact CG1-CD2 4.11Å; V448-L451 HydrophobicContact CG1-CG 4.1Å; L451-L460 HydrophobicContact CD2-CD1 4.23Å; L451-L460 HydrophobicContact CD2-CD2 4.29Å; L451-L460 HydrophobicContact CD2-CG 4.29Å; L451-L461 WeakPolarHBondContact CA-O 3.2Å
452Q93.5Very high87.7Confident42 Ų4245.7 Ų45.720%0.19625%0.249CC..EExtended strand (participates in β ladder)trans-147.8122.6177.1175.664.179.800110.2L461 L493 I495Q452-L461 PolarHBondContact N-O 3.15Å; Q452-L461 WeakPolarHBondContact O-CB 3.46Å; Q452-L461 PolarHBondContact O-N 3.48Å; Q452-L493 HydrophobicContact CB-CB 4.09Å; Q452-I495 HydrophobicContact CG-CG2 4.33Å
453F93.8Very high88.8Confident3 Ų337.7 Ų37.71%0.01321%0.214CC..EExtended strand (participates in β ladder)trans-75.9156.1170.5-68-85.4000111.3A409 I410 A418 L428 L460 M474A409-F453 HydrophobicContact CB-CD2 4.02Å; A409-F453 HydrophobicContact CB-CE2 3.78Å; I410-F453 WeakPolarHBondContact O-CD2 3.38Å; A418-F453 HydrophobicContact CB-CE1 4.14Å; A418-F453 HydrophobicContact CB-CE2 3.97Å; A418-F453 HydrophobicContact CB-CZ 3.42Å; A418-F453 VanDerWaalsContact CB-CZ 3.42Å; L428-F453 HydrophobicContact CD1-CE1 3.98Å; L428-F453 HydrophobicContact CD1-CZ 4.16Å; F453-L460 HydrophobicContact CD1-CB 4.49Å; F453-L460 HydrophobicContact CD1-CD1 3.91Å; F453-L460 HydrophobicContact CD2-CD1 4.27Å; F453-L460 HydrophobicContact CE1-CD1 4.02Å; F453-L460 HydrophobicContact CE2-CD1 4.37Å; F453-L460 HydrophobicContact CG-CD1 4.05Å; F453-L460 HydrophobicContact CZ-CD1 4.27Å; F453-M474 HydrophobicContact CD1-CE 4.08Å; F453-M474 HydrophobicContact CD1-SD 3.85Å; F453-M474 HydrophobicContact CE1-CE 3.67Å; F453-M474 HydrophobicContact CE1-SD 3.56Å; F453-M474 VanDerWaalsContact CE1-SD 3.56Å
454D91.5Very high89.9Confident1 Ų134.7 Ų34.71%0.00519%0.194CC..  trans-78.5163.9160.663.9-15.2000112.4D456 S457 I458 I459 I495 R499D454-D456 VanDerWaalsContact C-N 3.34Å; D454-D456 PolarHBondContact O-N 3.45Å; D454-S457 PolarHBondContact O-N 2.65Å; D454-S457 VanDerWaalsContact OD1-C 3.29Å; D454-S457 WeakPolarHBondContact OD1-CA 3.21Å; D454-S457 PolarHBondContact OD1-N 2.87Å; D454-I458 VanDerWaalsContact CG-N 3.34Å; D454-I458 PolarHBondContact OD1-N 2.78Å; D454-I458 WeakPolarHBondContact OD2-CA 3.22Å; D454-I458 WeakPolarHBondContact OD2-CB 3.49Å; D454-I458 PolarHBondContact OD2-N 3.48Å; D454-I458 VanDerWaalsContact OD2-N 3.09Å; D454-I459 HydrophobicContact CB-CG1 3.79Å; D454-I459 VanDerWaalsContact CG-N 3.27Å; D454-I459 PolarHBondContact N-O 3.34Å; D454-I459 VanDerWaalsContact N-O 3.15Å; D454-I459 PolarHBondContact OD1-N 3.19Å; D454-I459 VanDerWaalsContact OD1-N 3.11Å; D454-I459 WeakPolarHBondContact OD2-CG1 3.47Å; D454-I459 PolarHBondContact OD2-N 3.3Å; D454-I495 HydrophobicContact CB-CD1 4.26Å; D454-R499 IonicContact OD2-CZ 2.7Å; D454-R499 IonicContact OD2-NH1 2.8Å; D454-R499 PolarHBondContact OD2-NH1 3.45Å; D454-R499 IonicContact OD2-NH2 2.71Å; D454-R499 PolarHBondContact OD2-NH2 3.11Å
455Y85.8Confident91.2Very high94 Ų9434 Ų3437%0.36919%0.19SC..THydrogen-bonded Turntrans-63.6-33.5-172.8-73.4-86.7000114.1F496Y455-F496 WeakPolarHBondContact CE2-O 3.42Å
456D87.1Confident92Very high109 Ų10933.7 Ų33.758%0.58318%0.177SC*.THydrogen-bonded Turntrans-98.89.5177.2-36-89000114.1D454 I458 R499D454-D456 VanDerWaalsContact C-N 3.34Å; D454-D456 PolarHBondContact O-N 3.45Å; D456-I458 HydrophobicContact CB-CD1 4.25Å; D456-I458 HydrophobicContact CB-CG1 4.26Å; D456-I458 PolarHBondContact O-N 2.91Å; D456-R499 VanDerWaalsContact CB-NH2 3.34Å; D456-R499 IonicContact OD2-CZ 3.45Å; D456-R499 VanDerWaalsContact OD2-CZ 3.23Å; D456-R499 IonicContact OD2-NE 3.56Å; D456-R499 PolarHBondContact OD2-NE 3.34Å; D456-R499 IonicContact OD2-NH2 3.87Å; D456-R499 PolarHBondContact OD2-NH2 2.86Å
457S89.4Confident92.2Very high18 Ų1829.4 Ų29.413%0.12615%0.154CC..SBendtrans5845.5177-53.50000115.3D454 M474D454-S457 PolarHBondContact O-N 2.65Å; D454-S457 VanDerWaalsContact OD1-C 3.29Å; D454-S457 WeakPolarHBondContact OD1-CA 3.21Å; D454-S457 PolarHBondContact OD1-N 2.87Å; S457-M474 WeakPolarHBondContact O-CG 3.39Å
458I89.9Confident92.3Very high98 Ų9827 Ų2750%0.50314%0.143SC..SBendtrans-103.6-34.1178.2-52.4178.8000111.4D454 D456 M474D454-I458 VanDerWaalsContact CG-N 3.34Å; D454-I458 PolarHBondContact OD1-N 2.78Å; D454-I458 WeakPolarHBondContact OD2-CA 3.22Å; D454-I458 WeakPolarHBondContact OD2-CB 3.49Å; D454-I458 PolarHBondContact OD2-N 3.48Å; D454-I458 VanDerWaalsContact OD2-N 3.09Å; D456-I458 HydrophobicContact CB-CD1 4.25Å; D456-I458 HydrophobicContact CB-CG1 4.26Å; D456-I458 PolarHBondContact O-N 2.91Å; I458-M474 VanDerWaalsContact C-CG 3.43Å; I458-M474 VanDerWaalsContact O-CB 3.3Å; I458-M474 WeakPolarHBondContact O-CB 3.44Å; I458-M474 WeakPolarHBondContact O-CG 3.08Å; I458-M474 PolarHBondContact O-N 3.39Å; I458-M474 VanDerWaalsContact O-N 3.09Å
459I92.2Very high92.2Very high20 Ų2027 Ų2710%0.10314%0.143CC..EExtended strand (participates in β ladder)trans-130.3148.117759.8165.7000112.3D454 I471 L472 L480 I495 T516D454-I459 HydrophobicContact CB-CG1 3.79Å; D454-I459 VanDerWaalsContact CG-N 3.27Å; D454-I459 PolarHBondContact N-O 3.34Å; D454-I459 VanDerWaalsContact N-O 3.15Å; D454-I459 PolarHBondContact OD1-N 3.19Å; D454-I459 VanDerWaalsContact OD1-N 3.11Å; D454-I459 WeakPolarHBondContact OD2-CG1 3.47Å; D454-I459 PolarHBondContact OD2-N 3.3Å; I459-I471 HydrophobicContact CB-CG2 3.97Å; I459-I471 HydrophobicContact CD1-CG2 3.85Å; I459-I471 HydrophobicContact CG1-CG2 4.49Å; I459-I471 HydrophobicContact CG2-CG2 4.06Å; I459-L472 WeakPolarHBondContact CA-O 3.33Å; I459-L480 HydrophobicContact CG2-CD1 3.92Å; I459-I495 HydrophobicContact CD1-CD1 4.15Å; I459-T516 HydrophobicContact CD1-CG2 4.2Å
460L94.8Very high92.1Very high0 Ų027.1 Ų27.10%014%0.139CC..EExtended strand (participates in β ladder)trans-119.1121.9174.5173.766.4000109.1A418 V426 W438 L451 F453 L472 M474A418-L460 HydrophobicContact CB-CD1 4.06Å; A418-L460 HydrophobicContact CB-CD2 3.44Å; A418-L460 VanDerWaalsContact CB-CD2 3.44Å; A418-L460 HydrophobicContact CB-CG 4.42Å; V426-L460 HydrophobicContact CG1-CD2 3.69Å; W438-L460 HydrophobicContact CH2-CD2 4.22Å; L451-L460 HydrophobicContact CD2-CD1 4.23Å; L451-L460 HydrophobicContact CD2-CD2 4.29Å; L451-L460 HydrophobicContact CD2-CG 4.29Å; F453-L460 HydrophobicContact CD1-CB 4.49Å; F453-L460 HydrophobicContact CD1-CD1 3.91Å; F453-L460 HydrophobicContact CD2-CD1 4.27Å; F453-L460 HydrophobicContact CE1-CD1 4.02Å; F453-L460 HydrophobicContact CE2-CD1 4.37Å; F453-L460 HydrophobicContact CG-CD1 4.05Å; F453-L460 HydrophobicContact CZ-CD1 4.27Å; L460-L472 HydrophobicContact CB-CB 4.33Å; L460-L472 HydrophobicContact CD2-CD1 4.29Å; L460-L472 PolarHBondContact N-O 3.03Å; L460-L472 WeakPolarHBondContact O-CB 2.97Å; L460-L472 PolarHBondContact O-N 3.45Å; L460-M474 HydrophobicContact CB-SD 4.11Å
461L94.8Very high92.1Very high1 Ų127.1 Ų27.11%0.00514%0.138CC..EExtended strand (participates in β ladder)trans-86.1132.9173.7-57175.2000109.6L451 Q452 I471 L493 I495 V502 W514L451-L461 WeakPolarHBondContact CA-O 3.2Å; Q452-L461 PolarHBondContact N-O 3.15Å; Q452-L461 WeakPolarHBondContact O-CB 3.46Å; Q452-L461 PolarHBondContact O-N 3.48Å; L461-I471 HydrophobicContact CD2-CB 4.33Å; L461-I471 HydrophobicContact CD2-CG1 3.88Å; L461-I471 HydrophobicContact CD2-CG2 4.19Å; L461-L493 HydrophobicContact CB-CD1 4.02Å; L461-I495 HydrophobicContact CD1-CB 4.03Å; L461-V502 HydrophobicContact CD1-CB 4.45Å; L461-V502 HydrophobicContact CD1-CG1 3.73Å; L461-V502 HydrophobicContact CD1-CG2 3.79Å; L461-V502 HydrophobicContact CD2-CG2 4.45Å; L461-W514 HydrophobicContact CD2-CH2 4.49Å
462S94.7Very high92.1Very high5 Ų526.3 Ų26.34%0.03513%0.134CC..EExtended strand (participates in β ladder)trans-130.1114.8-179.9174.40000110.8V426 V469 R470V426-S462 WeakPolarHBondContact CG2-OG 3.39Å; S462-V469 WeakPolarHBondContact O-CA 3.38Å; S462-R470 PolarHBondContact N-O 2.74Å; S462-R470 PolarHBondContact O-N 2.67Å
463G94.1Very high92Very high0 Ų025.4 Ų25.40%013%0.132CC..EExtended strand (participates in β ladder)trans-99.3144.617300000110.5V448 T449 S450 L493V448-G463 WeakPolarHBondContact CG1-O 3.33Å; T449-G463 PolarHBondContact N-O 2.95Å; T449-G463 PolarHBondContact OG1-O 3.03Å; S450-G463 PolarHBondContact N-O 2.54Å; S450-G463 PolarHBondContact O-N 3.3Å; S450-G463 WeakPolarHBondContact OG-CA 3.36Å; G463-L493 VanDerWaalsContact N-CD1 3.29Å
464S93.8Very high91.9Very high0 Ų026.1 Ų26.10%014%0.136CC..EExtended strand (participates in β ladder)trans-135.5168.6-178.740.60000113.7M447 T449 D466 G467 L468 R470 V490M447-S464 VanDerWaalsContact O-CA 3.3Å; M447-S464 WeakPolarHBondContact O-CA 3.42Å; M447-S464 VanDerWaalsContact O-CB 3.25Å; M447-S464 WeakPolarHBondContact O-CB 3.3Å; T449-S464 WeakPolarHBondContact OG1-CA 3.46Å; T449-S464 PolarHBondContact OG1-N 2.88Å; S464-D466 VanDerWaalsContact CB-OD1 3.3Å; S464-D466 WeakPolarHBondContact CB-OD1 3.29Å; S464-D466 PolarHBondContact O-N 3.46Å; S464-D466 VanDerWaalsContact O-N 3.11Å; S464-D466 VanDerWaalsContact OG-CG 3.26Å; S464-D466 PolarHBondContact OG-OD1 3.17Å; S464-D466 PolarHBondContact OG-OD2 2.78Å; S464-G467 PolarHBondContact O-N 2.78Å; S464-L468 PolarHBondContact N-O 3.41Å; S464-L468 PolarHBondContact OG-O 2.9Å; S464-R470 PolarHBondContact OG-NH1 3.13Å; S464-V490 PolarHBondContact O-N 2.91Å
465A93.3Very high91.9Very high28 Ų2830.4 Ų30.423%0.23117%0.171CC..THydrogen-bonded Turntrans-68.7-2.6-177.700000115.2M447 T449 P489M447-A465 HydrophobicContact CG-CB 3.63Å; M447-A465 PolarHBondContact O-N 3Å; T449-A465 HydrophobicContact CG2-CB 4.06Å; A465-P489 HydrophobicContact CB-CB 4.29Å; A465-P489 HydrophobicContact CB-CG 4.21Å
466D90Very high91.9Very high45 Ų4530.1 Ų30.124%0.24118%0.176CC..THydrogen-bonded Turntrans-83.1-9.1168.953.79.2000113.4L446 S464 L468 R470L446-D466 HydrophobicContact CD1-CB 3.91Å; S464-D466 VanDerWaalsContact CB-OD1 3.3Å; S464-D466 WeakPolarHBondContact CB-OD1 3.29Å; S464-D466 PolarHBondContact O-N 3.46Å; S464-D466 VanDerWaalsContact O-N 3.11Å; S464-D466 VanDerWaalsContact OG-CG 3.26Å; S464-D466 PolarHBondContact OG-OD1 3.17Å; S464-D466 PolarHBondContact OG-OD2 2.78Å; D466-L468 VanDerWaalsContact C-N 3.33Å; D466-L468 HydrophobicContact CB-CG 4.36Å; D466-L468 WeakPolarHBondContact OD1-CB 3.24Å; D466-L468 PolarHBondContact OD1-N 3.14Å; D466-R470 IonicContact OD2-CZ 2.65Å; D466-R470 IonicContact OD2-NH1 2.82Å; D466-R470 IonicContact OD2-NH2 3.68Å; D466-R470 PolarHBondContact OD2-NH2 2.92Å
467G90.6Very high91.9Very high0 Ų025 Ų250%015%0.149CC..SBendtrans86.7-0.8-173.700000114.4S464 H486 H488S464-G467 PolarHBondContact O-N 2.78Å; G467-H486 WeakPolarHBondContact CA-O 3.39Å; G467-H486 WeakPolarHBondContact O-CB 3.16Å; G467-H488 VanDerWaalsContact CA-O 3.28Å; G467-H488 WeakPolarHBondContact CA-O 3.36Å
468L92.9Very high91.9Very high35 Ų3528.7 Ų28.718%0.18317%0.165CC..  trans-87.4139.4-177.7-59-178.3000111.4S464 D466 T482 E484S464-L468 PolarHBondContact N-O 3.41Å; S464-L468 PolarHBondContact OG-O 2.9Å; D466-L468 VanDerWaalsContact C-N 3.33Å; D466-L468 HydrophobicContact CB-CG 4.36Å; D466-L468 WeakPolarHBondContact OD1-CB 3.24Å; D466-L468 PolarHBondContact OD1-N 3.14Å; L468-T482 HydrophobicContact CB-CG2 4.16Å; L468-T482 HydrophobicContact CD1-CG2 4.31Å; L468-T482 HydrophobicContact CD2-CG2 4.42Å; L468-E484 HydrophobicContact CD2-CB 3.79Å; L468-E484 HydrophobicContact CD2-CG 3.72Å
469V93Very high91.9Very high0 Ų027.1 Ų27.10%016%0.161CC..EExtended strand (participates in β ladder)trans-107.9125168.3-170.80000109.2S462 T482 Y483 V490 L493 W514S462-V469 WeakPolarHBondContact O-CA 3.38Å; V469-T482 CarbonylContact O-C 3.56Å; V469-T482 WeakPolarHBondContact O-CA 3.31Å; V469-Y483 PolarHBondContact N-O 3.35Å; V469-Y483 VanDerWaalsContact N-O 3.08Å; V469-Y483 PolarHBondContact O-N 3.44Å; V469-V490 HydrophobicContact CG2-CG1 4.09Å; V469-V490 HydrophobicContact CG2-CG2 3.96Å; V469-L493 HydrophobicContact CB-CD2 4.47Å; V469-L493 HydrophobicContact CG1-CD1 3.99Å; V469-L493 HydrophobicContact CG1-CD2 3.68Å; V469-L493 HydrophobicContact CG2-CD2 3.91Å; V469-W514 HydrophobicContact CB-CZ2 4.07Å; V469-W514 HydrophobicContact CG1-CH2 4.22Å; V469-W514 HydrophobicContact CG1-CZ2 3.8Å
470R91.7Very high91.7Very high43 Ų4331.3 Ų31.316%0.16218%0.182CC..EExtended strand (participates in β ladder)trans-111.2128.8179.9-64.6-178.2-170.981.10.8110S462 S464 D466 L472 T479 T482S462-R470 PolarHBondContact N-O 2.74Å; S462-R470 PolarHBondContact O-N 2.67Å; S464-R470 PolarHBondContact OG-NH1 3.13Å; D466-R470 IonicContact OD2-CZ 2.65Å; D466-R470 IonicContact OD2-NH1 2.82Å; D466-R470 IonicContact OD2-NH2 3.68Å; D466-R470 PolarHBondContact OD2-NH2 2.92Å; R470-L472 HydrophobicContact CB-CD2 4.31Å; R470-T479 HydrophobicContact CB-CG2 3.99Å; R470-T479 HydrophobicContact CG-CG2 4.21Å; R470-T482 HydrophobicContact CG-CG2 4.03Å
471I93Very high91.4Very high8 Ų833.5 Ų33.54%0.04119%0.192CC..EExtended strand (participates in β ladder)trans-90.1114.3170.4-45.8179.7000107.2I459 L461 T479 L480 K481 W514 T516I459-I471 HydrophobicContact CB-CG2 3.97Å; I459-I471 HydrophobicContact CD1-CG2 3.85Å; I459-I471 HydrophobicContact CG1-CG2 4.49Å; I459-I471 HydrophobicContact CG2-CG2 4.06Å; L461-I471 HydrophobicContact CD2-CB 4.33Å; L461-I471 HydrophobicContact CD2-CG1 3.88Å; L461-I471 HydrophobicContact CD2-CG2 4.19Å; I471-T479 CarbonylContact O-C 3.55Å; I471-T479 WeakPolarHBondContact O-CA 3.43Å; I471-L480 HydrophobicContact CG2-CD1 4.46Å; I471-L480 PolarHBondContact O-N 2.65Å; I471-K481 HydrophobicContact CD1-CB 3.81Å; I471-K481 HydrophobicContact CD1-CD 4.41Å; I471-K481 HydrophobicContact CG1-CB 4.25Å; I471-K481 PolarHBondContact N-O 3.15Å; I471-W514 HydrophobicContact CD1-CH2 4.11Å; I471-W514 HydrophobicContact CD1-CZ3 3.87Å; I471-W514 HydrophobicContact CG1-CH2 4.14Å; I471-W514 HydrophobicContact CG1-CZ3 4.4Å; I471-T516 HydrophobicContact CD1-CG2 4.3Å
472L93.7Very high91.2Very high3 Ų335.9 Ų35.92%0.01621%0.207CC..EExtended strand (participates in β ladder)trans-102.6138.7-179.6-54.9176.8000110.2V426 W438 T440 I459 L460 R470 T479V426-L472 HydrophobicContact CB-CD1 3.86Å; V426-L472 HydrophobicContact CG1-CD1 3.99Å; V426-L472 HydrophobicContact CG2-CD1 4.02Å; W438-L472 HydrophobicContact CH2-CB 4.49Å; W438-L472 HydrophobicContact CH2-CD1 4.31Å; T440-L472 HydrophobicContact CG2-CD1 3.94Å; T440-L472 HydrophobicContact CG2-CD2 4.19Å; I459-L472 WeakPolarHBondContact CA-O 3.33Å; L460-L472 HydrophobicContact CB-CB 4.33Å; L460-L472 HydrophobicContact CD2-CD1 4.29Å; L460-L472 PolarHBondContact N-O 3.03Å; L460-L472 WeakPolarHBondContact O-CB 2.97Å; L460-L472 PolarHBondContact O-N 3.45Å; R470-L472 HydrophobicContact CB-CD2 4.31Å; L472-T479 HydrophobicContact CD2-CG2 4.49Å
473S91.8Very high90.9Very high23 Ų2336.3 Ų36.316%0.16121%0.208CC..EExtended strand (participates in β ladder)trans-77.4125.9171.6-173.50000111A475 N476 G477 M478S473-A475 PolarHBondContact O-N 3.34Å; S473-A475 VanDerWaalsContact O-N 3.16Å; S473-N476 PolarHBondContact O-N 3.13Å; S473-G477 PolarHBondContact O-N 3.26Å; S473-M478 PolarHBondContact N-O 3.44Å
474M93Very high90.6Very high18 Ų1843.4 Ų43.49%0.08924%0.241CC..THydrogen-bonded Turntrans-60.4-25.5177.1-76.4-72.5-70.100113.5Y416 L428 W438 F453 S457 I458 L460 N476Y416-M474 HydrophobicContact CD2-CE 4.04Å; Y416-M474 HydrophobicContact CG-CE 4.27Å; L428-M474 HydrophobicContact CD1-CE 3.8Å; L428-M474 HydrophobicContact CD1-SD 3.84Å; L428-M474 HydrophobicContact CD2-CE 3.84Å; L428-M474 HydrophobicContact CD2-SD 4.05Å; L428-M474 HydrophobicContact CG-CE 4.49Å; W438-M474 PolarHBondContact NE1-O 2.89Å; F453-M474 HydrophobicContact CD1-CE 4.08Å; F453-M474 HydrophobicContact CD1-SD 3.85Å; F453-M474 HydrophobicContact CE1-CE 3.67Å; F453-M474 HydrophobicContact CE1-SD 3.56Å; F453-M474 VanDerWaalsContact CE1-SD 3.56Å; S457-M474 WeakPolarHBondContact O-CG 3.39Å; I458-M474 VanDerWaalsContact C-CG 3.43Å; I458-M474 VanDerWaalsContact O-CB 3.3Å; I458-M474 WeakPolarHBondContact O-CB 3.44Å; I458-M474 WeakPolarHBondContact O-CG 3.08Å; I458-M474 PolarHBondContact O-N 3.39Å; I458-M474 VanDerWaalsContact O-N 3.09Å; L460-M474 HydrophobicContact CB-SD 4.11Å; M474-N476 PolarHBondContact O-N 3.02Å
475A89.7Confident90.1Very high91 Ų9144.9 Ų44.975%0.75226%0.256SS*.THydrogen-bonded Turntrans-74.8-22-176.400000114.6S473S473-A475 PolarHBondContact O-N 3.34Å; S473-A475 VanDerWaalsContact O-N 3.16Å
476N86.7Confident89.8Confident88 Ų8844.1 Ų44.147%0.47125%0.248SC..THydrogen-bonded Turntrans-1571.4-172.86513.2000116.3S473 M474 M478S473-N476 PolarHBondContact O-N 3.13Å; M474-N476 PolarHBondContact O-N 3.02Å; N476-M478 HydrophobicContact CB-CG 4.49Å; N476-M478 PolarHBondContact O-N 3.14Å; N476-M478 VanDerWaalsContact OD1-CB 3.27Å; N476-M478 WeakPolarHBondContact OD1-CB 3.41Å; N476-M478 WeakPolarHBondContact OD1-CG 3.37Å; N476-M478 PolarHBondContact OD1-N 2.76Å
477G86.1Confident89.8Confident1 Ų146.6 Ų46.61%0.0127%0.269CS..  trans71.28.6179.600000115.6W438 S473W438-G477 VanDerWaalsContact CE2-CA 3.44Å; W438-G477 VanDerWaalsContact CE2-N 3.3Å; W438-G477 VanDerWaalsContact CE3-CA 3.41Å; S473-G477 PolarHBondContact O-N 3.26Å
478M89.8Confident89.7Confident95 Ų9549.6 Ų49.647%0.46828%0.282SS..  trans-76.2137.2176.1-66.1-67.4-68.600110.7P441 S473 N476 L480P441-M478 HydrophobicContact CG-SD 4.37Å; S473-M478 PolarHBondContact N-O 3.44Å; N476-M478 HydrophobicContact CB-CG 4.49Å; N476-M478 PolarHBondContact O-N 3.14Å; N476-M478 VanDerWaalsContact OD1-CB 3.27Å; N476-M478 WeakPolarHBondContact OD1-CB 3.41Å; N476-M478 WeakPolarHBondContact OD1-CG 3.37Å; N476-M478 PolarHBondContact OD1-N 2.76Å; M478-L480 PolarHBondContact O-N 3.08Å
479T90.3Very high89.6Confident66 Ų6650 Ų5041%0.40529%0.287SS..EExtended strand (participates in β ladder)trans-68.3119.4170.5-47.70000110R470 I471 L472 K481R470-T479 HydrophobicContact CB-CG2 3.99Å; R470-T479 HydrophobicContact CG-CG2 4.21Å; I471-T479 CarbonylContact O-C 3.55Å; I471-T479 WeakPolarHBondContact O-CA 3.43Å; L472-T479 HydrophobicContact CD2-CG2 4.49Å; T479-K481 WeakPolarHBondContact CG2-O 3.07Å
480L88.8Confident89.5Confident107 Ų10750 Ų5056%0.5629%0.287SS*.EExtended strand (participates in β ladder)trans-83.3-44.3177.3-64.2174.8000111.6I459 I471 M478I459-L480 HydrophobicContact CG2-CD1 3.92Å; I471-L480 HydrophobicContact CG2-CD1 4.46Å; I471-L480 PolarHBondContact O-N 2.65Å; M478-L480 PolarHBondContact O-N 3.08Å
481K88.1Confident89.4Confident47 Ų4751.1 Ų51.120%0.20430%0.299CS..EExtended strand (participates in β ladder)trans-146.8145177.2-165.7176.4-176.7-172.20108.7I471 T479 D518 D521I471-K481 HydrophobicContact CD1-CB 3.81Å; I471-K481 HydrophobicContact CD1-CD 4.41Å; I471-K481 HydrophobicContact CG1-CB 4.25Å; I471-K481 PolarHBondContact N-O 3.15Å; T479-K481 WeakPolarHBondContact CG2-O 3.07Å; K481-D518 PolarHBondContact NZ-O 2.94Å; K481-D521 WeakPolarHBondContact CE-OD1 3.49Å; K481-D521 IonicContact NZ-OD1 3.95Å; K481-D521 PolarHBondContact NZ-OD1 2.84Å
482T90Very high89.1Confident51 Ų5152.1 Ų52.131%0.31331%0.306SS..EExtended strand (participates in β ladder)trans-113.8131.9166.4-55.70000107L468 V469 R470 E484L468-T482 HydrophobicContact CB-CG2 4.16Å; L468-T482 HydrophobicContact CD1-CG2 4.31Å; L468-T482 HydrophobicContact CD2-CG2 4.42Å; V469-T482 CarbonylContact O-C 3.56Å; V469-T482 WeakPolarHBondContact O-CA 3.31Å; R470-T482 HydrophobicContact CG-CG2 4.03Å; T482-E484 HydrophobicContact CG2-CG 4.34Å
483Y88.3Confident88.9Confident14 Ų1452.3 Ų52.36%0.05531%0.307CS..EExtended strand (participates in β ladder)trans-108.2125.7176.4179.3-105.5000109.3V469 I512 W514 S523V469-Y483 PolarHBondContact N-O 3.35Å; V469-Y483 VanDerWaalsContact N-O 3.08Å; V469-Y483 PolarHBondContact O-N 3.44Å; Y483-I512 HydrophobicContact CE1-CG2 4.18Å; Y483-I512 WeakPolarHBondContact OH-CG2 3.21Å; Y483-W514 AromaticContact CD1-CD1 3.94Å; Y483-W514 AromaticContact CD1-CD2 3.99Å; Y483-W514 HydrophobicContact CD1-CD2 3.99Å; Y483-W514 AromaticContact CD1-CE2 3.67Å; Y483-W514 HydrophobicContact CD1-CG 4.14Å; Y483-W514 HydrophobicContact CD1-CZ2 4.14Å; Y483-W514 AromaticContact CD1-NE1 3.64Å; Y483-W514 HydrophobicContact CD2-CD2 4.36Å; Y483-W514 AromaticContact CE1-CD1 3.69Å; Y483-W514 HydrophobicContact CE1-CD2 4.36Å; Y483-W514 HydrophobicContact CE1-CG 4.03Å; Y483-W514 AromaticContact CE1-NE1 3.8Å; Y483-W514 HydrophobicContact CE2-CB 4.42Å; Y483-W514 HydrophobicContact CE2-CG 4.42Å; Y483-W514 HydrophobicContact CG-CD2 4.01Å; Y483-W514 HydrophobicContact CG-CE3 4.29Å; Y483-W514 HydrophobicContact CG-CG 4.4Å; Y483-W514 HydrophobicContact CG-CZ2 4.3Å; Y483-S523 WeakPolarHBondContact OH-CB 3.26Å; Y483-S523 PolarHBondContact OH-OG 2.81Å
484E88.1Confident88.6Confident149 Ų14954.5 Ų54.570%0.69631%0.312SS*.  trans-110.243.6-168.4-44.8-152.5139.800112.2L468 T482L468-E484 HydrophobicContact CD2-CB 3.79Å; L468-E484 HydrophobicContact CD2-CG 3.72Å; T482-E484 HydrophobicContact CG2-CG 4.34Å
485G83.4Confident88.4Confident31 Ų3153.7 Ų53.732%0.3231%0.308SS..  trans-85.7-30.3-174.200000116.6I512G485-I512 WeakPolarHBondContact O-CD1 3.41Å
486H87.8Confident88.1Confident12 Ų1250 Ų506%0.05628%0.275CS..  trans-99.6143.3-176.6-63.9-88.9000112.4G467 V490 S504 D506 H510G467-H486 WeakPolarHBondContact CA-O 3.39Å; G467-H486 WeakPolarHBondContact O-CB 3.16Å; H486-V490 HydrophobicContact CB-CG2 4.39Å; H486-S504 PolarHBondContact CE1-O 3.39Å; H486-S504 VanDerWaalsContact NE2-CB 3.27Å; H486-S504 WeakPolarHBondContact NE2-CB 3.3Å; H486-S504 PolarHBondContact NE2-O 3.26Å; H486-S504 PolarHBondContact NE2-OG 3.36Å; H486-D506 HydrophobicContact CB-CB 4.22Å; H486-D506 IonicContact CE1-OD2 3.19Å; H486-D506 IonicContact CG-OD2 2.7Å; H486-D506 WeakPolarHBondContact ND1-CB 3.19Å; H486-D506 IonicContact ND1-OD2 2.84Å; H486-D506 PolarHBondContact ND1-OD2 3.04Å; H486-H510 PolarHBondContact CE1-O 3.09Å
487S88.5Confident87.7Confident97 Ų9749.5 Ų49.568%0.67828%0.278SS*.SBendtrans-95.20.8172.455.60000113.5
488H88.9Confident87.4Confident63 Ų6353.9 Ų53.929%0.29230%0.302SS..SBendtrans-138.6156.3-172.3-68.3-45.1000111.1G467 V490 D506 F508G467-H488 VanDerWaalsContact CA-O 3.28Å; G467-H488 WeakPolarHBondContact CA-O 3.36Å; H488-V490 PolarHBondContact O-N 3.2Å; H488-D506 HydrophobicContact CB-CB 3.92Å; H488-D506 WeakPolarHBondContact O-CB 3.47Å; H488-F508 HydrophobicContact CB-CD2 4.01Å; H488-F508 AromaticContact CD2-CD2 3.21Å; H488-F508 WeakPolarHBondContact CD2-CD2 3.34Å; H488-F508 AromaticContact CD2-CE2 3.8Å; H488-F508 AromaticContact CD2-CG 3.59Å; H488-F508 AromaticContact CE1-CD2 3.99Å; H488-F508 AromaticContact CE1-CE2 3.77Å; H488-F508 AromaticContact CG-CD2 3.45Å; H488-F508 VanDerWaalsContact CG-CD2 3.45Å; H488-F508 AromaticContact CG-CE2 3.89Å; H488-F508 AromaticContact ND1-CD2 3.93Å; H488-F508 AromaticContact ND1-CE2 3.88Å; H488-F508 AromaticContact NE2-CD2 3.6Å; H488-F508 AromaticContact NE2-CE2 3.71Å; H488-F508 AromaticContact NE2-CG 3.96Å
489P91.2Very high86.7Confident42 Ų4252 Ų5227%0.27329%0.289SS..  trans-48.7126.6-176.9-31.536000114.2T449 A465 T491 D506 S507T449-P489 HydrophobicContact CG2-CB 4.48Å; A465-P489 HydrophobicContact CB-CB 4.29Å; A465-P489 HydrophobicContact CB-CG 4.21Å; P489-T491 PolarHBondContact O-N 3.43Å; P489-D506 CarbonylContact O-C 3.51Å; P489-D506 VanDerWaalsContact O-CA 3.24Å; P489-D506 WeakPolarHBondContact O-CA 3.26Å; P489-D506 WeakPolarHBondContact O-CB 3.42Å; P489-S507 PolarHBondContact O-N 2.91Å
490V91.5Very high86.1Confident0 Ų050.4 Ų50.40%028%0.281CS..EExtended strand (participates in β ladder)trans-75.7105.6-178.7-174.60000109.6T449 S450 S464 V469 H486 H488 L493 L505T449-V490 WeakPolarHBondContact CB-O 3.41Å; T449-V490 PolarHBondContact OG1-O 2.8Å; S450-V490 PolarHBondContact OG-O 2.76Å; S464-V490 PolarHBondContact O-N 2.91Å; V469-V490 HydrophobicContact CG2-CG1 4.09Å; V469-V490 HydrophobicContact CG2-CG2 3.96Å; H486-V490 HydrophobicContact CB-CG2 4.39Å; H488-V490 PolarHBondContact O-N 3.2Å; V490-L493 HydrophobicContact CG1-CD2 3.97Å; V490-L493 HydrophobicContact CG1-CG 3.99Å; V490-L505 CarbonylContact C-O 3.59Å; V490-L505 VanDerWaalsContact CA-O 3.29Å; V490-L505 WeakPolarHBondContact CA-O 3.41Å; V490-L505 WeakPolarHBondContact CG1-O 3.37Å
491T88.2Confident85.8Confident67 Ų6745.7 Ų45.741%0.41126%0.256SS..EExtended strand (participates in β ladder)trans-87.4-28.7-173480000113.3P489 L505 D506P489-T491 PolarHBondContact O-N 3.43Å; T491-L505 PolarHBondContact N-O 2.89Å; T491-L505 WeakPolarHBondContact OG1-CG 3.38Å; T491-L505 PolarHBondContact OG1-O 2.86Å; T491-D506 PolarHBondContact OG1-O 2.79Å
492C86.6Confident85.7Confident30 Ų3043.4 Ų43.420%0.20325%0.246CC..EExtended strand (participates in β ladder)trans-142.1147.6178.3-165.70000111.5L505C492-L505 HydrophobicContact CB-CB 3.97Å; C492-L505 HydrophobicContact CB-CD2 3.79Å; C492-L505 HydrophobicContact CB-CG 4.48Å; C492-L505 PolarHBondContact N-O 2.77Å; C492-L505 PolarHBondContact O-N 3.25Å
493L89.8Confident85.5Confident7 Ų741 Ų414%0.03723%0.232CC..EExtended strand (participates in β ladder)trans-136.1134.2175-75.5171.6000109.6S450 Q452 L461 G463 V469 V490 V502 I503S450-L493 WeakPolarHBondContact OG-CD1 3.04Å; S450-L493 WeakPolarHBondContact OG-CG 3.24Å; Q452-L493 HydrophobicContact CB-CB 4.09Å; L461-L493 HydrophobicContact CB-CD1 4.02Å; G463-L493 VanDerWaalsContact N-CD1 3.29Å; V469-L493 HydrophobicContact CB-CD2 4.47Å; V469-L493 HydrophobicContact CG1-CD1 3.99Å; V469-L493 HydrophobicContact CG1-CD2 3.68Å; V469-L493 HydrophobicContact CG2-CD2 3.91Å; V490-L493 HydrophobicContact CG1-CD2 3.97Å; V490-L493 HydrophobicContact CG1-CG 3.99Å; L493-V502 HydrophobicContact CD2-CG1 4.47Å; L493-I503 WeakPolarHBondContact CA-O 3.44Å
494R86.4Confident85.5Confident69 Ų6940.4 Ų40.426%0.2623%0.229SC..EExtended strand (participates in β ladder)trans-136.3143.7171.4-160.262.8162.6-173.9-10.2110.4V502 I503 F538R494-V502 CarbonylContact O-C 3.59Å; R494-V502 WeakPolarHBondContact O-CA 3.35Å; R494-V502 WeakPolarHBondContact O-CG1 3.46Å; R494-I503 PolarHBondContact N-O 2.66Å; R494-I503 PolarHBondContact O-N 2.83Å; R494-F538 HydrophobicContact CB-CD1 4.21Å; R494-F538 HydrophobicContact CB-CD2 3.61Å; R494-F538 HydrophobicContact CB-CE1 4.38Å; R494-F538 HydrophobicContact CB-CE2 3.79Å; R494-F538 HydrophobicContact CB-CG 3.85Å; R494-F538 HydrophobicContact CB-CZ 4.19Å; R494-F538 HydrophobicContact CG-CB 3.88Å; R494-F538 HydrophobicContact CG-CD1 4.16Å; R494-F538 HydrophobicContact CG-CD2 3.88Å; R494-F538 HydrophobicContact CG-CG 3.68Å
495I87.1Confident85.4Confident1 Ų133.9 Ų33.91%0.00520%0.199CC..EExtended strand (participates in β ladder)trans-118.6141170.1-171.9168000108.7Q452 D454 I459 L461 R499 V502 T516Q452-I495 HydrophobicContact CG-CG2 4.33Å; D454-I495 HydrophobicContact CB-CD1 4.26Å; I459-I495 HydrophobicContact CD1-CD1 4.15Å; L461-I495 HydrophobicContact CD1-CB 4.03Å; I495-R499 HydrophobicContact CD1-CB 4.4Å; I495-V502 HydrophobicContact CB-CG2 4.24Å; I495-V502 HydrophobicContact CD1-CG2 4.12Å; I495-V502 HydrophobicContact CG1-CG2 3.97Å; I495-T516 HydrophobicContact CD1-CG2 4.35Å
496F83.5Confident85.5Confident14 Ų1432.6 Ų32.66%0.06119%0.185CC..  trans-68157.6-179.8-8113.2000112.7Y455 D498 R499 V501 I503 D541 M560Y455-F496 WeakPolarHBondContact CE2-O 3.42Å; F496-D498 WeakPolarHBondContact CB-OD1 3.35Å; F496-D498 PolarHBondContact O-N 2.82Å; F496-R499 PolarHBondContact O-N 2.88Å; F496-V501 HydrophobicContact CD1-CB 4.3Å; F496-V501 HydrophobicContact CD2-CB 3.69Å; F496-V501 HydrophobicContact CD2-CG2 4.06Å; F496-V501 HydrophobicContact CE1-CB 4.44Å; F496-V501 HydrophobicContact CE1-CG1 4.4Å; F496-V501 HydrophobicContact CE2-CB 3.83Å; F496-V501 HydrophobicContact CE2-CG1 4.3Å; F496-V501 HydrophobicContact CE2-CG2 4.04Å; F496-V501 HydrophobicContact CG-CB 3.94Å; F496-V501 HydrophobicContact CZ-CB 4.21Å; F496-V501 HydrophobicContact CZ-CG1 4.22Å; F496-V501 PolarHBondContact N-O 2.98Å; F496-I503 HydrophobicContact CE1-CD1 3.54Å; F496-I503 HydrophobicContact CE1-CG1 3.97Å; F496-I503 HydrophobicContact CZ-CD1 4.01Å; F496-D541 WeakPolarHBondContact CA-OD1 3.2Å; F496-D541 HydrophobicContact CD1-CB 3.92Å; F496-D541 HydrophobicContact CD2-CB 4.12Å; F496-D541 HydrophobicContact CE1-CB 3.98Å; F496-D541 WeakPolarHBondContact CE1-O 3.4Å; F496-D541 HydrophobicContact CE2-CB 4.21Å; F496-D541 HydrophobicContact CG-CB 3.98Å; F496-D541 HydrophobicContact CZ-CB 4.13Å; F496-D541 WeakPolarHBondContact CZ-O 3.49Å; F496-M560 HydrophobicContact CZ-CE 3.97Å
497S79.8Confident85.4Confident77 Ų7735 Ų3554%0.53820%0.203SC..THydrogen-bonded Turntrans-57-29.6174.662.60000113.5D541S497-D541 VanDerWaalsContact CB-OD2 3.31Å; S497-D541 WeakPolarHBondContact CB-OD2 3.39Å; S497-D541 PolarHBondContact N-OD1 2.88Å; S497-D541 PolarHBondContact N-OD2 3.42Å; S497-D541 PolarHBondContact OG-OD2 2.92Å
498D78.9Confident85Confident93 Ų9335.9 Ų35.950%0.49720%0.195SC..THydrogen-bonded Turntrans-90.42.2176.974.60.7000114.6F496 S500F496-D498 WeakPolarHBondContact CB-OD1 3.35Å; F496-D498 PolarHBondContact O-N 2.82Å; D498-S500 PolarHBondContact O-N 2.72Å; D498-S500 VanDerWaalsContact O-N 3.07Å; D498-S500 VanDerWaalsContact OD1-CB 3.26Å; D498-S500 WeakPolarHBondContact OD1-CB 3.42Å; D498-S500 PolarHBondContact OD1-N 2.88Å; D498-S500 PolarHBondContact OD1-OG 2.8Å; D498-S500 PolarHBondContact OD2-OG 2.83Å
499R76Confident84.4Confident56 Ų5633 Ų3321%0.21118%0.182CC..SBendtrans63.9-8.1-173.4-55156.4157.5-75.9-6.4115.8D454 D456 I495 F496 V501 T516D454-R499 IonicContact OD2-CZ 2.7Å; D454-R499 IonicContact OD2-NH1 2.8Å; D454-R499 PolarHBondContact OD2-NH1 3.45Å; D454-R499 IonicContact OD2-NH2 2.71Å; D454-R499 PolarHBondContact OD2-NH2 3.11Å; D456-R499 VanDerWaalsContact CB-NH2 3.34Å; D456-R499 IonicContact OD2-CZ 3.45Å; D456-R499 VanDerWaalsContact OD2-CZ 3.23Å; D456-R499 IonicContact OD2-NE 3.56Å; D456-R499 PolarHBondContact OD2-NE 3.34Å; D456-R499 IonicContact OD2-NH2 3.87Å; D456-R499 PolarHBondContact OD2-NH2 2.86Å; I495-R499 HydrophobicContact CD1-CB 4.4Å; F496-R499 PolarHBondContact O-N 2.88Å; R499-V501 VanDerWaalsContact C-N 3.29Å; R499-V501 PolarHBondContact O-N 2.78Å; R499-T516 PolarHBondContact O-OG1 3.15Å
500S76.6Confident83.9Confident32 Ų3234.7 Ų34.722%0.22419%0.186CC..SBendtrans-74.1-15.6-166.775.80000115.1D498 R563D498-S500 PolarHBondContact O-N 2.72Å; D498-S500 VanDerWaalsContact O-N 3.07Å; D498-S500 VanDerWaalsContact OD1-CB 3.26Å; D498-S500 WeakPolarHBondContact OD1-CB 3.42Å; D498-S500 PolarHBondContact OD1-N 2.88Å; D498-S500 PolarHBondContact OD1-OG 2.8Å; D498-S500 PolarHBondContact OD2-OG 2.83Å; S500-R563 PolarHBondContact OG-NH2 3.32Å
501V82.5Confident83.4Confident7 Ų735.1 Ų35.14%0.04219%0.189CC..  trans-138.1135.1178.7-179.70000109.8F496 R499 I503 L513 W514F496-V501 HydrophobicContact CD1-CB 4.3Å; F496-V501 HydrophobicContact CD2-CB 3.69Å; F496-V501 HydrophobicContact CD2-CG2 4.06Å; F496-V501 HydrophobicContact CE1-CB 4.44Å; F496-V501 HydrophobicContact CE1-CG1 4.4Å; F496-V501 HydrophobicContact CE2-CB 3.83Å; F496-V501 HydrophobicContact CE2-CG1 4.3Å; F496-V501 HydrophobicContact CE2-CG2 4.04Å; F496-V501 HydrophobicContact CG-CB 3.94Å; F496-V501 HydrophobicContact CZ-CB 4.21Å; F496-V501 HydrophobicContact CZ-CG1 4.22Å; F496-V501 PolarHBondContact N-O 2.98Å; R499-V501 VanDerWaalsContact C-N 3.29Å; R499-V501 PolarHBondContact O-N 2.78Å; V501-I503 HydrophobicContact CG1-CG1 4.14Å; V501-L513 HydrophobicContact CG1-CB 4.27Å; V501-L513 HydrophobicContact CG1-CD2 4.27Å; V501-L513 HydrophobicContact CG1-CG 4.07Å; V501-W514 WeakPolarHBondContact CA-O 3.29Å
502V86.9Confident83.1Confident0 Ų032.6 Ų32.60%017%0.173CC..EExtended strand (participates in β ladder)trans-105.2140.5162177.60000108.3L461 L493 R494 I495 W514 T516L461-V502 HydrophobicContact CD1-CB 4.45Å; L461-V502 HydrophobicContact CD1-CG1 3.73Å; L461-V502 HydrophobicContact CD1-CG2 3.79Å; L461-V502 HydrophobicContact CD2-CG2 4.45Å; L493-V502 HydrophobicContact CD2-CG1 4.47Å; R494-V502 CarbonylContact O-C 3.59Å; R494-V502 WeakPolarHBondContact O-CA 3.35Å; R494-V502 WeakPolarHBondContact O-CG1 3.46Å; I495-V502 HydrophobicContact CB-CG2 4.24Å; I495-V502 HydrophobicContact CD1-CG2 4.12Å; I495-V502 HydrophobicContact CG1-CG2 3.97Å; V502-W514 HydrophobicContact CB-CD2 4.01Å; V502-W514 HydrophobicContact CB-CE3 4.27Å; V502-W514 HydrophobicContact CB-CH2 4.07Å; V502-W514 HydrophobicContact CB-CZ2 3.79Å; V502-W514 HydrophobicContact CB-CZ3 4.29Å; V502-W514 HydrophobicContact CG1-CD2 4.39Å; V502-W514 HydrophobicContact CG1-CH2 3.96Å; V502-W514 HydrophobicContact CG1-CZ2 3.37Å; V502-W514 HydrophobicContact CG2-CH2 4.2Å; V502-W514 HydrophobicContact CG2-CZ2 4.4Å; V502-W514 HydrophobicContact CG2-CZ3 4.33Å; V502-W514 PolarHBondContact N-O 3.26Å; V502-W514 PolarHBondContact O-N 3.36Å; V502-T516 HydrophobicContact CG2-CG2 3.68Å
503I85.6Confident83Confident1 Ų131.5 Ų31.51%0.00517%0.165CC..EExtended strand (participates in β ladder)trans-114.9124.5171.5-49.3-165000107.9L493 R494 F496 V501 V511 I512 L513 F538 M560 W567L493-I503 WeakPolarHBondContact CA-O 3.44Å; R494-I503 PolarHBondContact N-O 2.66Å; R494-I503 PolarHBondContact O-N 2.83Å; F496-I503 HydrophobicContact CE1-CD1 3.54Å; F496-I503 HydrophobicContact CE1-CG1 3.97Å; F496-I503 HydrophobicContact CZ-CD1 4.01Å; V501-I503 HydrophobicContact CG1-CG1 4.14Å; I503-V511 HydrophobicContact CG2-CG1 3.58Å; I503-I512 WeakPolarHBondContact CA-O 3.3Å; I503-L513 HydrophobicContact CD1-CD1 3.97Å; I503-L513 HydrophobicContact CD1-CD2 4.39Å; I503-L513 HydrophobicContact CD1-CG 4.02Å; I503-L513 HydrophobicContact CG1-CD1 4.15Å; I503-L513 HydrophobicContact CG1-CG 3.99Å; I503-L513 HydrophobicContact CG2-CD1 4.01Å; I503-F538 HydrophobicContact CB-CE1 3.99Å; I503-F538 HydrophobicContact CB-CZ 3.86Å; I503-F538 HydrophobicContact CD1-CE1 3.72Å; I503-F538 HydrophobicContact CD1-CZ 4.45Å; I503-F538 HydrophobicContact CG1-CE1 4.32Å; I503-F538 HydrophobicContact CG2-CE1 3.89Å; I503-F538 HydrophobicContact CG2-CZ 3.58Å; I503-M560 HydrophobicContact CD1-CE 4.41Å; I503-W567 HydrophobicContact CD1-CZ2 4.43Å
504S87.9Confident82.8Confident0 Ų031.4 Ų31.40%016%0.164CC..EExtended strand (participates in β ladder)trans-117.6142.2174.953.10000111.2H486 I512 W514H486-S504 PolarHBondContact CE1-O 3.39Å; H486-S504 VanDerWaalsContact NE2-CB 3.27Å; H486-S504 WeakPolarHBondContact NE2-CB 3.3Å; H486-S504 PolarHBondContact NE2-O 3.26Å; H486-S504 PolarHBondContact NE2-OG 3.36Å; S504-I512 PolarHBondContact N-O 2.93Å; S504-I512 VanDerWaalsContact N-O 3.09Å; S504-I512 PolarHBondContact O-N 3.45Å; S504-W514 PolarHBondContact OG-NE1 3.31Å; S504-W514 VanDerWaalsContact OG-NE1 3.08Å
505L85.6Confident82.6Confident12 Ų1229 Ų296%0.06316%0.157CC..EExtended strand (participates in β ladder)trans-126.7139.3-178.7173.672.3000109.2V490 T491 C492 H510 V511 L536V490-L505 CarbonylContact C-O 3.59Å; V490-L505 VanDerWaalsContact CA-O 3.29Å; V490-L505 WeakPolarHBondContact CA-O 3.41Å; V490-L505 WeakPolarHBondContact CG1-O 3.37Å; T491-L505 PolarHBondContact N-O 2.89Å; T491-L505 WeakPolarHBondContact OG1-CG 3.38Å; T491-L505 PolarHBondContact OG1-O 2.86Å; C492-L505 HydrophobicContact CB-CB 3.97Å; C492-L505 HydrophobicContact CB-CD2 3.79Å; C492-L505 HydrophobicContact CB-CG 4.48Å; C492-L505 PolarHBondContact N-O 2.77Å; C492-L505 PolarHBondContact O-N 3.25Å; L505-H510 WeakPolarHBondContact CA-O 3.42Å; L505-V511 HydrophobicContact CD1-CG2 3.79Å; L505-L536 HydrophobicContact CD1-CD1 3.95Å; L505-L536 HydrophobicContact CD2-CB 3.67Å; L505-L536 HydrophobicContact CD2-CD1 3.79Å; L505-L536 HydrophobicContact CD2-CD2 4.23Å; L505-L536 HydrophobicContact CD2-CG 4.08Å; L505-L536 HydrophobicContact CG-CD1 4.44Å
506D87.4Confident82.1Confident4 Ų430 Ų302%0.02116%0.164CC..EExtended strand (participates in β ladder)trans-107.5171.6169.164.837.3000114.7H486 H488 P489 T491 F508 G509 H510H486-D506 HydrophobicContact CB-CB 4.22Å; H486-D506 IonicContact CE1-OD2 3.19Å; H486-D506 IonicContact CG-OD2 2.7Å; H486-D506 WeakPolarHBondContact ND1-CB 3.19Å; H486-D506 IonicContact ND1-OD2 2.84Å; H486-D506 PolarHBondContact ND1-OD2 3.04Å; H488-D506 HydrophobicContact CB-CB 3.92Å; H488-D506 WeakPolarHBondContact O-CB 3.47Å; P489-D506 CarbonylContact O-C 3.51Å; P489-D506 VanDerWaalsContact O-CA 3.24Å; P489-D506 WeakPolarHBondContact O-CA 3.26Å; P489-D506 WeakPolarHBondContact O-CB 3.42Å; T491-D506 PolarHBondContact OG1-O 2.79Å; D506-F508 PolarHBondContact O-N 2.82Å; D506-F508 WeakPolarHBondContact OD1-CA 3.49Å; D506-F508 PolarHBondContact OD1-N 2.87Å; D506-G509 PolarHBondContact O-N 3.49Å; D506-G509 VanDerWaalsContact O-N 3.09Å; D506-G509 PolarHBondContact OD1-N 3.16Å; D506-G509 VanDerWaalsContact OD1-N 3.17Å; D506-H510 PolarHBondContact N-O 3.34Å; D506-H510 PolarHBondContact OD1-N 2.92Å; D506-H510 VanDerWaalsContact OD1-N 3.15Å; D506-H510 WeakPolarHBondContact OD2-CB 3.31Å
507S84.2Confident81.7Confident62 Ų6235.2 Ų35.243%0.43419%0.193SC..THydrogen-bonded Turntrans-64.8-1.1178.673.90000115.4P489P489-S507 PolarHBondContact O-N 2.91Å
508F81.2Confident81Confident116 Ų11634.8 Ų34.851%0.50918%0.184SC..THydrogen-bonded Turntrans-104.4-11173.7-89.1-101.3000113.2H488 D506H488-F508 HydrophobicContact CB-CD2 4.01Å; H488-F508 AromaticContact CD2-CD2 3.21Å; H488-F508 WeakPolarHBondContact CD2-CD2 3.34Å; H488-F508 AromaticContact CD2-CE2 3.8Å; H488-F508 AromaticContact CD2-CG 3.59Å; H488-F508 AromaticContact CE1-CD2 3.99Å; H488-F508 AromaticContact CE1-CE2 3.77Å; H488-F508 AromaticContact CG-CD2 3.45Å; H488-F508 VanDerWaalsContact CG-CD2 3.45Å; H488-F508 AromaticContact CG-CE2 3.89Å; H488-F508 AromaticContact ND1-CD2 3.93Å; H488-F508 AromaticContact ND1-CE2 3.88Å; H488-F508 AromaticContact NE2-CD2 3.6Å; H488-F508 AromaticContact NE2-CE2 3.71Å; H488-F508 AromaticContact NE2-CG 3.96Å; D506-F508 PolarHBondContact O-N 2.82Å; D506-F508 WeakPolarHBondContact OD1-CA 3.49Å; D506-F508 PolarHBondContact OD1-N 2.87Å
509G76.4Confident79.9Confident3 Ų337.1 Ų37.13%0.03120%0.202CC..  trans94.816.7-18000000114D506 L529D506-G509 PolarHBondContact O-N 3.49Å; D506-G509 VanDerWaalsContact O-N 3.09Å; D506-G509 PolarHBondContact OD1-N 3.16Å; D506-G509 VanDerWaalsContact OD1-N 3.17Å; G509-L529 PolarHBondContact O-N 3.34Å
510H80.5Confident79Confident77 Ų7741.5 Ų41.536%0.35623%0.225SC..EExtended strand (participates in β ladder)trans-79.4130.5171.6-69-122.9000109.4H486 L505 D506 S528H486-H510 PolarHBondContact CE1-O 3.09Å; L505-H510 WeakPolarHBondContact CA-O 3.42Å; D506-H510 PolarHBondContact N-O 3.34Å; D506-H510 PolarHBondContact OD1-N 2.92Å; D506-H510 VanDerWaalsContact OD1-N 3.15Å; D506-H510 WeakPolarHBondContact OD2-CB 3.31Å; H510-S528 PolarHBondContact CD2-OG 2.88Å; H510-S528 PolarHBondContact CE1-OG 3.01Å; H510-S528 PolarHBondContact NE2-OG 3.47Å
511V80.7Confident78.1Confident9 Ų944.6 Ų44.66%0.05524%0.239CC..EExtended strand (participates in β ladder)trans-113.3126.3177.8175.50000108.9I503 L505 L513 F527 L529 L536I503-V511 HydrophobicContact CG2-CG1 3.58Å; L505-V511 HydrophobicContact CD1-CG2 3.79Å; V511-L513 HydrophobicContact CG1-CD1 3.94Å; V511-F527 HydrophobicContact CB-CD2 4.31Å; V511-F527 HydrophobicContact CB-CE2 3.94Å; V511-F527 HydrophobicContact CG1-CE2 4.04Å; V511-F527 PolarHBondContact N-O 3.12Å; V511-L529 HydrophobicContact CG2-CD1 3.71Å; V511-L529 HydrophobicContact CG2-CG 4.26Å; V511-L536 HydrophobicContact CG2-CD1 4.46Å
512I82.1Confident76.7Confident14 Ų1446.9 Ų46.97%0.07225%0.254CS..EExtended strand (participates in β ladder)trans-119.9133.8178.5-52.8179000109.1Y483 G485 I503 S504Y483-I512 HydrophobicContact CE1-CG2 4.18Å; Y483-I512 WeakPolarHBondContact OH-CG2 3.21Å; G485-I512 WeakPolarHBondContact O-CD1 3.41Å; I503-I512 WeakPolarHBondContact CA-O 3.3Å; S504-I512 PolarHBondContact N-O 2.93Å; S504-I512 VanDerWaalsContact N-O 3.09Å; S504-I512 PolarHBondContact O-N 3.45Å
513L84Confident75.5Confident8 Ų849.1 Ų49.14%0.04227%0.27CS..EExtended strand (participates in β ladder)trans-106.7128.6173.4-8971.1000109.2V501 I503 V511 S523 Y524 A526 M560V501-L513 HydrophobicContact CG1-CB 4.27Å; V501-L513 HydrophobicContact CG1-CD2 4.27Å; V501-L513 HydrophobicContact CG1-CG 4.07Å; I503-L513 HydrophobicContact CD1-CD1 3.97Å; I503-L513 HydrophobicContact CD1-CD2 4.39Å; I503-L513 HydrophobicContact CD1-CG 4.02Å; I503-L513 HydrophobicContact CG1-CD1 4.15Å; I503-L513 HydrophobicContact CG1-CG 3.99Å; I503-L513 HydrophobicContact CG2-CD1 4.01Å; V511-L513 HydrophobicContact CG1-CD1 3.94Å; L513-S523 CarbonylContact O-C 3.58Å; L513-S523 WeakPolarHBondContact O-CA 3.43Å; L513-Y524 PolarHBondContact N-O 2.89Å; L513-Y524 PolarHBondContact O-N 3.26Å; L513-A526 HydrophobicContact CD1-CB 3.86Å; L513-M560 HydrophobicContact CD2-CE 3.7Å; L513-M560 HydrophobicContact CD2-SD 4.39Å
514W84.9Confident74.4Confident5 Ų554.2 Ų54.22%0.01929%0.29CS..EExtended strand (participates in β ladder)trans-151.2159-177.855.4-84.9000112.3L461 V469 I471 Y483 V501 V502 S504L461-W514 HydrophobicContact CD2-CH2 4.49Å; V469-W514 HydrophobicContact CB-CZ2 4.07Å; V469-W514 HydrophobicContact CG1-CH2 4.22Å; V469-W514 HydrophobicContact CG1-CZ2 3.8Å; I471-W514 HydrophobicContact CD1-CH2 4.11Å; I471-W514 HydrophobicContact CD1-CZ3 3.87Å; I471-W514 HydrophobicContact CG1-CH2 4.14Å; I471-W514 HydrophobicContact CG1-CZ3 4.4Å; Y483-W514 AromaticContact CD1-CD1 3.94Å; Y483-W514 AromaticContact CD1-CD2 3.99Å; Y483-W514 HydrophobicContact CD1-CD2 3.99Å; Y483-W514 AromaticContact CD1-CE2 3.67Å; Y483-W514 HydrophobicContact CD1-CG 4.14Å; Y483-W514 HydrophobicContact CD1-CZ2 4.14Å; Y483-W514 AromaticContact CD1-NE1 3.64Å; Y483-W514 HydrophobicContact CD2-CD2 4.36Å; Y483-W514 AromaticContact CE1-CD1 3.69Å; Y483-W514 HydrophobicContact CE1-CD2 4.36Å; Y483-W514 HydrophobicContact CE1-CG 4.03Å; Y483-W514 AromaticContact CE1-NE1 3.8Å; Y483-W514 HydrophobicContact CE2-CB 4.42Å; Y483-W514 HydrophobicContact CE2-CG 4.42Å; Y483-W514 HydrophobicContact CG-CD2 4.01Å; Y483-W514 HydrophobicContact CG-CE3 4.29Å; Y483-W514 HydrophobicContact CG-CG 4.4Å; Y483-W514 HydrophobicContact CG-CZ2 4.3Å; V501-W514 WeakPolarHBondContact CA-O 3.29Å; V502-W514 HydrophobicContact CB-CD2 4.01Å; V502-W514 HydrophobicContact CB-CE3 4.27Å; V502-W514 HydrophobicContact CB-CH2 4.07Å; V502-W514 HydrophobicContact CB-CZ2 3.79Å; V502-W514 HydrophobicContact CB-CZ3 4.29Å; V502-W514 HydrophobicContact CG1-CD2 4.39Å; V502-W514 HydrophobicContact CG1-CH2 3.96Å; V502-W514 HydrophobicContact CG1-CZ2 3.37Å; V502-W514 HydrophobicContact CG2-CH2 4.2Å; V502-W514 HydrophobicContact CG2-CZ2 4.4Å; V502-W514 HydrophobicContact CG2-CZ3 4.33Å; V502-W514 PolarHBondContact N-O 3.26Å; V502-W514 PolarHBondContact O-N 3.36Å; S504-W514 PolarHBondContact OG-NE1 3.31Å; S504-W514 VanDerWaalsContact OG-NE1 3.08Å
515S83.2Confident72.8Confident17 Ų1762.8 Ų62.812%0.11933%0.33CS..  trans-96.3140.6-177.4174.90000111.9D517 D518S515-D517 VanDerWaalsContact C-N 3.31Å; S515-D517 PolarHBondContact OG-N 3.42Å; S515-D518 WeakPolarHBondContact CB-OD2 3.38Å; S515-D518 PolarHBondContact OG-N 3.47Å; S515-D518 PolarHBondContact OG-OD2 2.96Å; S515-D518 VanDerWaalsContact OG-OD2 3.07Å
516T76.7Confident71.5Confident23 Ų2363.9 Ų63.914%0.14134%0.341CS..SBendtrans-70.6-30.5170.348.50000112.6I459 I471 I495 R499 V502I459-T516 HydrophobicContact CD1-CG2 4.2Å; I471-T516 HydrophobicContact CD1-CG2 4.3Å; I495-T516 HydrophobicContact CD1-CG2 4.35Å; R499-T516 PolarHBondContact O-OG1 3.15Å; V502-T516 HydrophobicContact CG2-CG2 3.68Å
517D74.9Confident70.4Confident124 Ų12465.7 Ų65.766%0.66335%0.349SS*.SBendtrans-98.3-18.7-162.5-68.212.1000112.4S515 T519S515-D517 VanDerWaalsContact C-N 3.31Å; S515-D517 PolarHBondContact OG-N 3.42Å; D517-T519 PolarHBondContact O-N 2.94Å
518D65.8Low69.4Low67 Ų6765.6 Ų65.636%0.35835%0.348SS..  trans-71.6125.8179.7-69.1-39.2000111.4K481 S515 E520 C522K481-D518 PolarHBondContact NZ-O 2.94Å; S515-D518 WeakPolarHBondContact CB-OD2 3.38Å; S515-D518 PolarHBondContact OG-N 3.47Å; S515-D518 PolarHBondContact OG-OD2 2.96Å; S515-D518 VanDerWaalsContact OG-OD2 3.07Å; D518-E520 VanDerWaalsContact C-N 3.34Å; D518-E520 CarbonylContact C-O 3.54Å; D518-E520 WeakPolarHBondContact CB-O 3.46Å; D518-C522 HydrophobicContact CB-CB 4.19Å
519T54.9Low68.6Low143 Ų14361.4 Ų61.488%0.87733%0.331SS*.SBendtrans-78.8-20.2-179.353.60000113.3D517D517-T519 PolarHBondContact O-N 2.94Å
520E57Low67.9Low148 Ų14865.7 Ų65.769%0.69236%0.36SS*.SBendtrans-97.7147.2163.1-61.2-177.7177.600106.8D518 C522D518-E520 VanDerWaalsContact C-N 3.34Å; D518-E520 CarbonylContact C-O 3.54Å; D518-E520 WeakPolarHBondContact CB-O 3.46Å; E520-C522 PolarHBondContact O-N 2.94Å
521D57.6Low67Low97 Ų9766.3 Ų66.352%0.51937%0.366SS..  trans-78.564.8-177.2-71.4-52.2000112.1K481 S523K481-D521 WeakPolarHBondContact CE-OD1 3.49Å; K481-D521 IonicContact NZ-OD1 3.95Å; K481-D521 PolarHBondContact NZ-OD1 2.84Å; D521-S523 PolarHBondContact O-N 3.03Å
522C53.5Low66.2Low54 Ų5466.2 Ų66.237%0.36537%0.365SS..  trans-66.876.2172.3-67.80000110.5D518 E520D518-C522 HydrophobicContact CB-CB 4.19Å; E520-C522 PolarHBondContact O-N 2.94Å
523S61.7Low65.2Low48 Ų4866.6 Ų66.634%0.33637%0.373SS..EExtended strand (participates in β ladder)trans-98.1131.616852.70000111Y483 L513 D521Y483-S523 WeakPolarHBondContact OH-CB 3.26Å; Y483-S523 PolarHBondContact OH-OG 2.81Å; L513-S523 CarbonylContact O-C 3.58Å; L513-S523 WeakPolarHBondContact O-CA 3.43Å; D521-S523 PolarHBondContact O-N 3.03Å
524Y61.8Low64.1Low108 Ų10873.9 Ų73.942%0.42441%0.412SS..EExtended strand (participates in β ladder)trans-88.6106.5170.5-58.4-91.4000107.2L513 A526L513-Y524 PolarHBondContact N-O 2.89Å; L513-Y524 PolarHBondContact O-N 3.26Å; Y524-A526 VanDerWaalsContact C-N 3.34Å; Y524-A526 PolarHBondContact O-N 3.45Å
525E55.3Low62.7Low179 Ų17977.2 Ų77.284%0.83643%0.43SS*.EExtended strand (participates in β ladder)trans-59.4102.6161.7-90.5-158126.900107.2
526A58.9Low62Low35 Ų3577.3 Ų77.329%0.28943%0.429SS..EExtended strand (participates in β ladder)trans-80.6-64.9-172.200000109.4L513 Y524L513-A526 HydrophobicContact CD1-CB 3.86Å; Y524-A526 VanDerWaalsContact C-N 3.34Å; Y524-A526 PolarHBondContact O-N 3.45Å
527F62.7Low61.9Low42 Ų4279 Ų7918%0.18444%0.435CS..EExtended strand (participates in β ladder)trans-171.6149.6177.525.7-99.1000110.4V511 L529 A566 W567V511-F527 HydrophobicContact CB-CD2 4.31Å; V511-F527 HydrophobicContact CB-CE2 3.94Å; V511-F527 HydrophobicContact CG1-CE2 4.04Å; V511-F527 PolarHBondContact N-O 3.12Å; F527-L529 HydrophobicContact CD2-CD1 4.49Å; F527-L529 HydrophobicContact CD2-CD2 3.58Å; F527-L529 HydrophobicContact CD2-CG 3.83Å; F527-L529 HydrophobicContact CE2-CD2 4.17Å; F527-L529 HydrophobicContact CE2-CG 4.36Å; F527-L529 HydrophobicContact CG-CD2 4.31Å; F527-A566 HydrophobicContact CD1-CB 4.26Å; F527-W567 HydrophobicContact CE1-CB 4.41Å; F527-W567 AromaticContact CE1-CD1 3.29Å; F527-W567 HydrophobicContact CE1-CG 4.04Å; F527-W567 AromaticContact CE1-NE1 3.92Å; F527-W567 AromaticContact CE2-CD1 3.99Å; F527-W567 HydrophobicContact CE2-CG 4.21Å; F527-W567 HydrophobicContact CZ-CB 4.26Å; F527-W567 AromaticContact CZ-CD1 3.01Å; F527-W567 HydrophobicContact CZ-CD2 4.33Å; F527-W567 AromaticContact CZ-CG 3.62Å; F527-W567 HydrophobicContact CZ-CG 3.62Å; F527-W567 AromaticContact CZ-NE1 3.3Å; F527-W567 VanDerWaalsContact CZ-NE1 3.3Å
528S63.7Low62Low60 Ų6073.9 Ų73.942%0.4241%0.407SS..EExtended strand (participates in β ladder)trans-81.5118.1157.6-176.70000108H510 S530H510-S528 PolarHBondContact CD2-OG 2.88Å; H510-S528 PolarHBondContact CE1-OG 3.01Å; H510-S528 PolarHBondContact NE2-OG 3.47Å; S528-S530 VanDerWaalsContact C-N 3.3Å; S528-S530 PolarHBondContact O-N 2.95Å
529L65.2Low62.6Low28 Ų2870.7 Ų70.715%0.14739%0.39CS..  trans-80.880.8177.1-65175.1000108.9G509 V511 F527 D531 V532 L536 V546 L558G509-L529 PolarHBondContact O-N 3.34Å; V511-L529 HydrophobicContact CG2-CD1 3.71Å; V511-L529 HydrophobicContact CG2-CG 4.26Å; F527-L529 HydrophobicContact CD2-CD1 4.49Å; F527-L529 HydrophobicContact CD2-CD2 3.58Å; F527-L529 HydrophobicContact CD2-CG 3.83Å; F527-L529 HydrophobicContact CE2-CD2 4.17Å; F527-L529 HydrophobicContact CE2-CG 4.36Å; F527-L529 HydrophobicContact CG-CD2 4.31Å; L529-D531 PolarHBondContact O-N 2.8Å; L529-V532 HydrophobicContact CB-CB 3.86Å; L529-V532 HydrophobicContact CB-CG2 3.42Å; L529-V532 VanDerWaalsContact CB-CG2 3.42Å; L529-V532 HydrophobicContact CD1-CG2 3.77Å; L529-V532 HydrophobicContact CG-CG2 4.19Å; L529-V532 WeakPolarHBondContact O-CB 3.47Å; L529-V532 PolarHBondContact O-N 2.88Å; L529-L536 HydrophobicContact CD1-CD1 4.36Å; L529-V546 HydrophobicContact CD1-CG1 4.49Å; L529-L558 HydrophobicContact CD2-CD1 4.21Å
530S61.6Low63.6Low93 Ų9365.9 Ų65.965%0.6536%0.359SS*.THydrogen-bonded Turntrans-53.2-28179.857.80000113.8S528 K549S528-S530 VanDerWaalsContact C-N 3.3Å; S528-S530 PolarHBondContact O-N 2.95Å; S530-K549 WeakPolarHBondContact O-CD 3.43Å
531D61.2Low64.5Low91 Ų9160.6 Ų60.649%0.48734%0.336SS..THydrogen-bonded Turntrans-80.8-1.1177.9-94.128.6000114.8L529 V548 K549 K556L529-D531 PolarHBondContact O-N 2.8Å; D531-V548 CarbonylContact O-C 3.55Å; D531-V548 WeakPolarHBondContact O-CA 3.43Å; D531-K549 WeakPolarHBondContact O-CB 3.4Å; D531-K549 PolarHBondContact O-N 3.2Å; D531-K556 IonicContact OD2-NZ 3.92Å; D531-K556 PolarHBondContact OD2-NZ 3.4Å
532V63Low65.4Low6 Ų658.8 Ų58.84%0.03633%0.329CS..EExtended strand (participates in β ladder)trans-92.1132.3-170.8161.70000114.7L529 V546 T547 K549L529-V532 HydrophobicContact CB-CB 3.86Å; L529-V532 HydrophobicContact CB-CG2 3.42Å; L529-V532 VanDerWaalsContact CB-CG2 3.42Å; L529-V532 HydrophobicContact CD1-CG2 3.77Å; L529-V532 HydrophobicContact CG-CG2 4.19Å; L529-V532 WeakPolarHBondContact O-CB 3.47Å; L529-V532 PolarHBondContact O-N 2.88Å; V532-V546 HydrophobicContact CG1-CG1 4.46Å; V532-V546 HydrophobicContact CG2-CB 3.84Å; V532-V546 HydrophobicContact CG2-CG1 3.46Å; V532-V546 VanDerWaalsContact CG2-CG1 3.46Å; V532-T547 WeakPolarHBondContact CA-O 3.4Å; V532-K549 WeakPolarHBondContact O-CB 3.42Å; V532-K549 WeakPolarHBondContact O-CD 3.29Å; V532-K549 WeakPolarHBondContact O-CG 3.37Å; V532-K549 PolarHBondContact O-NZ 2.9Å
533G62.7Low66.7Low22 Ų2256.7 Ų56.723%0.22732%0.315CS..EExtended strand (participates in β ladder)trans-87.8-150.7169.800000113.5T547G533-T547 WeakPolarHBondContact CA-OG1 3.45Å; G533-T547 PolarHBondContact N-O 3.34Å
534N60.9Low67.6Low162 Ų16254.7 Ų54.787%0.86630%0.3SS*.EExtended strand (participates in β ladder)trans-85.8-10.6-169.1-58.7-28.5000114.6T547N534-T547 PolarHBondContact N-OG1 2.93Å
535L55.5Low68.7Low75 Ų7549.6 Ų49.639%0.39328%0.28SS..EExtended strand (participates in β ladder)trans-125.1125.5-170.8-104.8155.7000111.1T547 M582L535-T547 HydrophobicContact CB-CG2 3.55Å; L535-T547 PolarHBondContact N-OG1 3.36Å; L535-T547 PolarHBondContact O-N 2.83Å; L535-T547 PolarHBondContact O-OG1 3.27Å; L535-M582 HydrophobicContact CB-CE 4.32Å; L535-M582 HydrophobicContact CD1-CE 3.86Å; L535-M582 HydrophobicContact CD2-CE 4.2Å; L535-M582 HydrophobicContact CD2-SD 4.1Å; L535-M582 HydrophobicContact CG-CE 4.36Å
536L66.9Low69.8Low18 Ų1841.2 Ų41.29%0.09424%0.242CC..EExtended strand (participates in β ladder)trans-143.1124179.8-170.3151000108.8L505 V511 L529 F538 V544 L545 V546L505-L536 HydrophobicContact CD1-CD1 3.95Å; L505-L536 HydrophobicContact CD2-CB 3.67Å; L505-L536 HydrophobicContact CD2-CD1 3.79Å; L505-L536 HydrophobicContact CD2-CD2 4.23Å; L505-L536 HydrophobicContact CD2-CG 4.08Å; L505-L536 HydrophobicContact CG-CD1 4.44Å; V511-L536 HydrophobicContact CG2-CD1 4.46Å; L529-L536 HydrophobicContact CD1-CD1 4.36Å; L536-F538 HydrophobicContact CD2-CD2 4Å; L536-F538 HydrophobicContact CD2-CE2 3.41Å; L536-F538 VanDerWaalsContact CD2-CE2 3.41Å; L536-F538 HydrophobicContact CD2-CZ 3.74Å; L536-V544 HydrophobicContact CD1-CG1 4.15Å; L536-V544 HydrophobicContact CD2-CG1 3.68Å; L536-V544 HydrophobicContact CD2-CG2 4.43Å; L536-V544 HydrophobicContact CG-CG1 3.62Å; L536-L545 VanDerWaalsContact CA-O 3.3Å; L536-L545 WeakPolarHBondContact CA-O 2.92Å; L536-V546 HydrophobicContact CB-CG1 4.09Å; L536-V546 HydrophobicContact CD1-CG1 3.39Å; L536-V546 HydrophobicContact CG-CG1 3.56Å
537E74.7Confident70.7Confident59 Ų5940.1 Ų40.128%0.27623%0.231SC..EExtended strand (participates in β ladder)trans-130.9132.6-178.1-174177.1-167.100110.6L539 V544 L545 V584E537-L539 PolarHBondContact O-N 3Å; E537-V544 CarbonylContact O-C 3.59Å; E537-V544 WeakPolarHBondContact O-CA 3.37Å; E537-L545 HydrophobicContact CB-CB 4.31Å; E537-L545 PolarHBondContact N-O 2.82Å; E537-L545 PolarHBondContact O-N 3.39Å; E537-V584 HydrophobicContact CG-CG2 4.43Å; E537-V584 WeakPolarHBondContact OE1-CG2 3.45Å
538F76.8Confident71.5Confident16 Ų1638.7 Ų38.77%0.0723%0.226CC..EExtended strand (participates in β ladder)trans-84.2113178.1-69.7-93.7000110.3R494 I503 L536 V544R494-F538 HydrophobicContact CB-CD1 4.21Å; R494-F538 HydrophobicContact CB-CD2 3.61Å; R494-F538 HydrophobicContact CB-CE1 4.38Å; R494-F538 HydrophobicContact CB-CE2 3.79Å; R494-F538 HydrophobicContact CB-CG 3.85Å; R494-F538 HydrophobicContact CB-CZ 4.19Å; R494-F538 HydrophobicContact CG-CB 3.88Å; R494-F538 HydrophobicContact CG-CD1 4.16Å; R494-F538 HydrophobicContact CG-CD2 3.88Å; R494-F538 HydrophobicContact CG-CG 3.68Å; I503-F538 HydrophobicContact CB-CE1 3.99Å; I503-F538 HydrophobicContact CB-CZ 3.86Å; I503-F538 HydrophobicContact CD1-CE1 3.72Å; I503-F538 HydrophobicContact CD1-CZ 4.45Å; I503-F538 HydrophobicContact CG1-CE1 4.32Å; I503-F538 HydrophobicContact CG2-CE1 3.89Å; I503-F538 HydrophobicContact CG2-CZ 3.58Å; L536-F538 HydrophobicContact CD2-CD2 4Å; L536-F538 HydrophobicContact CD2-CE2 3.41Å; L536-F538 VanDerWaalsContact CD2-CE2 3.41Å; L536-F538 HydrophobicContact CD2-CZ 3.74Å; F538-V544 HydrophobicContact CB-CG2 4.43Å; F538-V544 HydrophobicContact CD1-CG2 3.21Å; F538-V544 HydrophobicContact CD2-CG2 4.48Å; F538-V544 HydrophobicContact CE1-CG2 3.31Å; F538-V544 HydrophobicContact CG-CG2 3.83Å; F538-V544 HydrophobicContact CZ-CG2 4.04Å
539L78.7Confident72.1Confident1 Ų141.3 Ų41.31%0.00523%0.23CC..EExtended strand (participates in β ladder)trans-74.7-46.9178.4-55.5-178.7000110.6E537 N543 L545 V557 V584 Q588 I605E537-L539 PolarHBondContact O-N 3Å; L539-N543 HydrophobicContact CB-CB 4.09Å; L539-N543 WeakPolarHBondContact CB-O 3.37Å; L539-N543 HydrophobicContact CD1-CB 4.37Å; L539-N543 PolarHBondContact N-O 3.2Å; L539-L545 HydrophobicContact CD1-CD1 4.45Å; L539-L545 HydrophobicContact CD2-CB 4.03Å; L539-L545 HydrophobicContact CG-CB 4.3Å; L539-V557 HydrophobicContact CD1-CG1 3.81Å; L539-V557 HydrophobicContact CD1-CG2 4.4Å; L539-V584 HydrophobicContact CD2-CG1 4.23Å; L539-V584 HydrophobicContact CD2-CG2 3.46Å; L539-V584 VanDerWaalsContact CD2-CG2 3.46Å; L539-Q588 WeakPolarHBondContact O-CB 3.47Å; L539-Q588 WeakPolarHBondContact O-CG 3.4Å; L539-Q588 PolarHBondContact O-NE2 2.99Å; L539-Q588 PolarHBondContact O-OE1 2.82Å; L539-I605 HydrophobicContact CD1-CD1 4.16Å; L539-I605 HydrophobicContact CD1-CG1 4.18Å; L539-I605 HydrophobicContact CD1-CG2 3.77Å; L539-I605 HydrophobicContact CD2-CD1 3.99Å; L539-I605 HydrophobicContact CG-CD1 4.48Å
540D76.3Confident72.9Confident42 Ų4243.9 Ų43.923%0.22526%0.263CS..EExtended strand (participates in β ladder)trans-149.5-179.5172.361.959000109.1C542 N543D540-C542 PolarHBondContact O-N 2.76Å; D540-C542 WeakPolarHBondContact OD1-CA 3.4Å; D540-C542 WeakPolarHBondContact OD1-CB 3.27Å; D540-C542 PolarHBondContact OD1-N 3.18Å; D540-N543 VanDerWaalsContact CG-ND2 3.27Å; D540-N543 PolarHBondContact N-O 2.67Å; D540-N543 PolarHBondContact O-N 3.26Å; D540-N543 VanDerWaalsContact O-O 3.12Å; D540-N543 PolarHBondContact OD1-N 2.95Å; D540-N543 PolarHBondContact OD1-ND2 3.1Å; D540-N543 WeakPolarHBondContact OD2-CB 3.32Å; D540-N543 PolarHBondContact OD2-ND2 2.78Å
541D76.3Confident74Confident37 Ų3741.8 Ų41.820%0.19825%0.245CC..THydrogen-bonded Turntrans-58.5-21.7-179.2-68.2-17.9000113F496 S497F496-D541 WeakPolarHBondContact CA-OD1 3.2Å; F496-D541 HydrophobicContact CD1-CB 3.92Å; F496-D541 HydrophobicContact CD2-CB 4.12Å; F496-D541 HydrophobicContact CE1-CB 3.98Å; F496-D541 WeakPolarHBondContact CE1-O 3.4Å; F496-D541 HydrophobicContact CE2-CB 4.21Å; F496-D541 HydrophobicContact CG-CB 3.98Å; F496-D541 HydrophobicContact CZ-CB 4.13Å; F496-D541 WeakPolarHBondContact CZ-O 3.49Å; S497-D541 VanDerWaalsContact CB-OD2 3.31Å; S497-D541 WeakPolarHBondContact CB-OD2 3.39Å; S497-D541 PolarHBondContact N-OD1 2.88Å; S497-D541 PolarHBondContact N-OD2 3.42Å; S497-D541 PolarHBondContact OG-OD2 2.92Å
542C76Confident75.2Confident58 Ų5842.6 Ų42.639%0.39225%0.246SC..THydrogen-bonded Turntrans-111-12.8-179.6-68.70000114.6D540 S559 M560 W567D540-C542 PolarHBondContact O-N 2.76Å; D540-C542 WeakPolarHBondContact OD1-CA 3.4Å; D540-C542 WeakPolarHBondContact OD1-CB 3.27Å; D540-C542 PolarHBondContact OD1-N 3.18Å; C542-S559 CarbonylContact O-C 3.59Å; C542-S559 WeakPolarHBondContact O-CA 3.42Å; C542-M560 PolarHBondContact O-N 2.87Å; C542-W567 WeakPolarHBondContact O-CZ3 3.12Å
543N80.3Confident76.5Confident11 Ų1145.1 Ų45.16%0.05926%0.256CS..EExtended strand (participates in β ladder)trans-126139.4-171.8-66.5-96.4000112.5L539 D540 L558 K570L539-N543 HydrophobicContact CB-CB 4.09Å; L539-N543 WeakPolarHBondContact CB-O 3.37Å; L539-N543 HydrophobicContact CD1-CB 4.37Å; L539-N543 PolarHBondContact N-O 3.2Å; D540-N543 VanDerWaalsContact CG-ND2 3.27Å; D540-N543 PolarHBondContact N-O 2.67Å; D540-N543 PolarHBondContact O-N 3.26Å; D540-N543 VanDerWaalsContact O-O 3.12Å; D540-N543 PolarHBondContact OD1-N 2.95Å; D540-N543 PolarHBondContact OD1-ND2 3.1Å; D540-N543 WeakPolarHBondContact OD2-CB 3.32Å; D540-N543 PolarHBondContact OD2-ND2 2.78Å; N543-L558 WeakPolarHBondContact CA-O 3.32Å; N543-K570 WeakPolarHBondContact OD1-CD 3.41Å; N543-K570 PolarHBondContact OD1-NZ 3.47Å
544V81.8Confident77.9Confident5 Ų545 Ų453%0.0325%0.25CC..EExtended strand (participates in β ladder)trans-136.5142.6-175.9162.30000109.4L536 E537 F538 V546 V557 L558 W567L536-V544 HydrophobicContact CD1-CG1 4.15Å; L536-V544 HydrophobicContact CD2-CG1 3.68Å; L536-V544 HydrophobicContact CD2-CG2 4.43Å; L536-V544 HydrophobicContact CG-CG1 3.62Å; E537-V544 CarbonylContact O-C 3.59Å; E537-V544 WeakPolarHBondContact O-CA 3.37Å; F538-V544 HydrophobicContact CB-CG2 4.43Å; F538-V544 HydrophobicContact CD1-CG2 3.21Å; F538-V544 HydrophobicContact CD2-CG2 4.48Å; F538-V544 HydrophobicContact CE1-CG2 3.31Å; F538-V544 HydrophobicContact CG-CG2 3.83Å; F538-V544 HydrophobicContact CZ-CG2 4.04Å; V544-V546 HydrophobicContact CG1-CG1 3.89Å; V544-V557 WeakPolarHBondContact O-CA 3.42Å; V544-L558 PolarHBondContact N-O 2.94Å; V544-L558 PolarHBondContact O-N 3.45Å; V544-W567 HydrophobicContact CB-CE3 4.2Å; V544-W567 HydrophobicContact CB-CH2 3.98Å; V544-W567 HydrophobicContact CB-CZ3 3.41Å; V544-W567 VanDerWaalsContact CB-CZ3 3.41Å; V544-W567 HydrophobicContact CG2-CE3 4.48Å; V544-W567 HydrophobicContact CG2-CH2 3.4Å; V544-W567 VanDerWaalsContact CG2-CH2 3.4Å; V544-W567 HydrophobicContact CG2-CZ3 3.41Å; V544-W567 VanDerWaalsContact CG2-CZ3 3.41Å
545L83.4Confident79.2Confident1 Ų137.3 Ų37.31%0.00521%0.208CC..EExtended strand (participates in β ladder)trans-94.3129.9167.5-155.972000109.5L536 E537 L539 L555 V557 L573 M582 L591L536-L545 VanDerWaalsContact CA-O 3.3Å; L536-L545 WeakPolarHBondContact CA-O 2.92Å; E537-L545 HydrophobicContact CB-CB 4.31Å; E537-L545 PolarHBondContact N-O 2.82Å; E537-L545 PolarHBondContact O-N 3.39Å; L539-L545 HydrophobicContact CD1-CD1 4.45Å; L539-L545 HydrophobicContact CD2-CB 4.03Å; L539-L545 HydrophobicContact CG-CB 4.3Å; L545-L555 HydrophobicContact CD1-CB 4.42Å; L545-L555 HydrophobicContact CD2-CD1 4.11Å; L545-L555 HydrophobicContact CD2-CD2 4.35Å; L545-L555 HydrophobicContact CG-CB 4.47Å; L545-L555 HydrophobicContact CG-CD1 4.44Å; L545-L555 HydrophobicContact CG-CD2 4.16Å; L545-V557 HydrophobicContact CD1-CG2 3.86Å; L545-L573 HydrophobicContact CD1-CD1 3.52Å; L545-M582 HydrophobicContact CD2-CG 4.39Å; L545-M582 HydrophobicContact CD2-SD 3.69Å; L545-L591 HydrophobicContact CD1-CD2 3.6Å; L545-L591 HydrophobicContact CD2-CD1 3.51Å; L545-L591 HydrophobicContact CD2-CD2 3.75Å; L545-L591 HydrophobicContact CD2-CG 4.28Å; L545-L591 HydrophobicContact CG-CD2 4.33Å
546V79.4Confident80.6Confident4 Ų434.4 Ų34.42%0.02419%0.193CC..EExtended strand (participates in β ladder)trans-135.7132.9179.6-94.20000112.5L529 V532 L536 V544 L555 K556 L558L529-V546 HydrophobicContact CD1-CG1 4.49Å; V532-V546 HydrophobicContact CG1-CG1 4.46Å; V532-V546 HydrophobicContact CG2-CB 3.84Å; V532-V546 HydrophobicContact CG2-CG1 3.46Å; V532-V546 VanDerWaalsContact CG2-CG1 3.46Å; L536-V546 HydrophobicContact CB-CG1 4.09Å; L536-V546 HydrophobicContact CD1-CG1 3.39Å; L536-V546 HydrophobicContact CG-CG1 3.56Å; V544-V546 HydrophobicContact CG1-CG1 3.89Å; V546-L555 WeakPolarHBondContact O-CA 3.44Å; V546-K556 HydrophobicContact CG2-CB 4.13Å; V546-K556 WeakPolarHBondContact CG2-O 3.41Å; V546-K556 PolarHBondContact N-O 3.22Å; V546-K556 PolarHBondContact O-N 2.69Å; V546-L558 HydrophobicContact CG2-CD1 3.63Å; V546-L558 HydrophobicContact CG2-CG 3.6Å
547T76.9Confident81.6Confident11 Ų1133.7 Ų33.77%0.06719%0.189CC..EExtended strand (participates in β ladder)trans-69.4141.2169.343.90000111.7V532 G533 N534 L535 L555 M582V532-T547 WeakPolarHBondContact CA-O 3.4Å; G533-T547 WeakPolarHBondContact CA-OG1 3.45Å; G533-T547 PolarHBondContact N-O 3.34Å; N534-T547 PolarHBondContact N-OG1 2.93Å; L535-T547 HydrophobicContact CB-CG2 3.55Å; L535-T547 PolarHBondContact N-OG1 3.36Å; L535-T547 PolarHBondContact O-N 2.83Å; L535-T547 PolarHBondContact O-OG1 3.27Å; T547-L555 HydrophobicContact CG2-CD2 3.53Å; T547-M582 HydrophobicContact CG2-CE 4.5Å
548V79.5Confident81.9Confident13 Ų1331.6 Ų31.68%0.07918%0.179CC..EExtended strand (participates in β ladder)trans-87122.7178.7-177.20000111D531 G550 N551 E554 K556D531-V548 CarbonylContact O-C 3.55Å; D531-V548 WeakPolarHBondContact O-CA 3.43Å; V548-G550 PolarHBondContact O-N 3.33Å; V548-N551 HydrophobicContact CB-CB 4.16Å; V548-N551 HydrophobicContact CG1-CB 4Å; V548-N551 CarbonylContact O-C 3.51Å; V548-N551 VanDerWaalsContact O-C 3.28Å; V548-N551 PolarHBondContact O-N 3Å; V548-E554 HydrophobicContact CB-CB 4.28Å; V548-E554 HydrophobicContact CG2-CB 3.95Å; V548-E554 HydrophobicContact CG2-CG 3.77Å; V548-E554 WeakPolarHBondContact CG2-O 3.48Å; V548-E554 PolarHBondContact N-O 2.81Å; V548-E554 VanDerWaalsContact N-O 3.14Å; V548-K556 HydrophobicContact CG2-CD 3.73Å; V548-K556 VanDerWaalsContact CG2-CE 3.45Å; V548-K556 HydrophobicContact CG2-CG 3.9Å
549K76.7Confident82.1Confident115 Ų11532.1 Ų32.150%0.519%0.185SC..THydrogen-bonded Turntrans-59116.1180-153.3-176.9-152.598.90110.6S530 D531 V532 N551S530-K549 WeakPolarHBondContact O-CD 3.43Å; D531-K549 WeakPolarHBondContact O-CB 3.4Å; D531-K549 PolarHBondContact O-N 3.2Å; V532-K549 WeakPolarHBondContact O-CB 3.42Å; V532-K549 WeakPolarHBondContact O-CD 3.29Å; V532-K549 WeakPolarHBondContact O-CG 3.37Å; V532-K549 PolarHBondContact O-NZ 2.9Å; K549-N551 VanDerWaalsContact C-N 3.31Å
550G81.7Confident82.1Confident82 Ų8233 Ų3385%0.84519%0.189SC*.THydrogen-bonded Turntrans77.78.9-176.300000115.2V548V548-G550 PolarHBondContact O-N 3.33Å
551N85.9Confident82Confident49 Ų4934.2 Ų34.226%0.26220%0.199SC..EExtended strand (participates in β ladder)trans-140.973.8168.8-173.723.3000109.7V548 K549 K553 E554V548-N551 HydrophobicContact CB-CB 4.16Å; V548-N551 HydrophobicContact CG1-CB 4Å; V548-N551 CarbonylContact O-C 3.51Å; V548-N551 VanDerWaalsContact O-C 3.28Å; V548-N551 PolarHBondContact O-N 3Å; K549-N551 VanDerWaalsContact C-N 3.31Å; N551-K553 PolarHBondContact O-N 3.39Å; N551-E554 WeakPolarHBondContact ND2-CB 3.29Å; N551-E554 PolarHBondContact ND2-OE2 2.74Å; N551-E554 PolarHBondContact O-N 3.03Å
552E86.4Confident81.5Confident108 Ų10834.5 Ų34.551%0.50521%0.21SC..EExtended strand (participates in β ladder)trans-65.2-6.1-177.2-61.7-179.5-160.600112.9D578 I579E552-D578 HydrophobicContact CB-CB 4.02Å; E552-I579 WeakPolarHBondContact O-CB 3.33Å; E552-I579 PolarHBondContact O-N 3.45Å
553K90.7Very high80.8Confident58 Ų5837.8 Ų37.825%0.25221%0.214SC..EExtended strand (participates in β ladder)trans-81.5-10.9172.8-44-164.7169.8-155.90114N551 Q574 H575 N576 D577 D578 I579N551-K553 PolarHBondContact O-N 3.39Å; K553-Q574 WeakPolarHBondContact O-CA 3.46Å; K553-H575 PolarHBondContact O-N 3.34Å; K553-N576 PolarHBondContact NZ-O 2.71Å; K553-D577 WeakPolarHBondContact CE-OD1 3.49Å; K553-D577 IonicContact NZ-OD1 2.7Å; K553-D577 PolarHBondContact NZ-OD1 3.3Å; K553-D577 IonicContact NZ-OD2 2.62Å; K553-D578 WeakPolarHBondContact CE-OD1 3.44Å; K553-D578 WeakPolarHBondContact CG-OD1 3.26Å; K553-I579 WeakPolarHBondContact O-CD1 3.4Å
554E90.6Very high79.6Confident20 Ų2046 Ų469%0.09325%0.252CS..EExtended strand (participates in β ladder)trans-121.9130.8-175.8-174.5-176.3179.600112.1V548 N551 R572 L573V548-E554 HydrophobicContact CB-CB 4.28Å; V548-E554 HydrophobicContact CG2-CB 3.95Å; V548-E554 HydrophobicContact CG2-CG 3.77Å; V548-E554 WeakPolarHBondContact CG2-O 3.48Å; V548-E554 PolarHBondContact N-O 2.81Å; V548-E554 VanDerWaalsContact N-O 3.14Å; N551-E554 WeakPolarHBondContact ND2-CB 3.29Å; N551-E554 PolarHBondContact ND2-OE2 2.74Å; N551-E554 PolarHBondContact O-N 3.03Å; E554-R572 WeakPolarHBondContact OE1-CD 3.33Å; E554-R572 IonicContact OE1-CZ 3.17Å; E554-R572 IonicContact OE1-NE 3.11Å; E554-R572 IonicContact OE1-NH1 3.87Å; E554-R572 PolarHBondContact OE1-NH1 3.29Å; E554-R572 IonicContact OE2-NH1 2.7Å; E554-L573 WeakPolarHBondContact CA-O 3.49Å
555L88.4Confident78.4Confident0 Ų051.6 Ų51.60%028%0.278CS..EExtended strand (participates in β ladder)trans-110.7138.2164.5-71.6161.8000109.2L545 V546 T547 L573 I579 M582 T593L545-L555 HydrophobicContact CD1-CB 4.42Å; L545-L555 HydrophobicContact CD2-CD1 4.11Å; L545-L555 HydrophobicContact CD2-CD2 4.35Å; L545-L555 HydrophobicContact CG-CB 4.47Å; L545-L555 HydrophobicContact CG-CD1 4.44Å; L545-L555 HydrophobicContact CG-CD2 4.16Å; V546-L555 WeakPolarHBondContact O-CA 3.44Å; T547-L555 HydrophobicContact CG2-CD2 3.53Å; L555-L573 HydrophobicContact CB-CB 4.17Å; L555-L573 HydrophobicContact CB-CD1 4Å; L555-L573 PolarHBondContact N-O 3.42Å; L555-L573 PolarHBondContact O-N 3.38Å; L555-I579 HydrophobicContact CD1-CD1 3.87Å; L555-I579 HydrophobicContact CD1-CG2 4.03Å; L555-I579 HydrophobicContact CG-CD1 3.92Å; L555-M582 HydrophobicContact CD1-CE 4.1Å; L555-M582 HydrophobicContact CD1-SD 4.41Å; L555-M582 HydrophobicContact CD2-CE 3.93Å; L555-M582 HydrophobicContact CD2-SD 4.17Å; L555-T593 HydrophobicContact CD1-CG2 3.63Å
556K86.1Confident77.5Confident15 Ų1554.7 Ų54.77%0.06530%0.304CS..EExtended strand (participates in β ladder)trans-103.8133.4170.3-71165.7-175.6148.80108.8D531 V546 V548 L558 T569 R572D531-K556 IonicContact OD2-NZ 3.92Å; D531-K556 PolarHBondContact OD2-NZ 3.4Å; V546-K556 HydrophobicContact CG2-CB 4.13Å; V546-K556 WeakPolarHBondContact CG2-O 3.41Å; V546-K556 PolarHBondContact N-O 3.22Å; V546-K556 PolarHBondContact O-N 2.69Å; V548-K556 HydrophobicContact CG2-CD 3.73Å; V548-K556 VanDerWaalsContact CG2-CE 3.45Å; V548-K556 HydrophobicContact CG2-CG 3.9Å; K556-L558 HydrophobicContact CB-CD2 4.11Å; K556-L558 HydrophobicContact CB-CG 4.49Å; K556-T569 HydrophobicContact CB-CG2 4.27Å; K556-T569 HydrophobicContact CG-CG2 4.21Å; K556-R572 HydrophobicContact CG-CG 4.38Å
557V86.2Confident77.2Confident3 Ų356 Ų562%0.01831%0.308CS..EExtended strand (participates in β ladder)trans-86.6117.3159.2-174.90000106.5L539 V544 L545 K570 A571 L573L539-V557 HydrophobicContact CD1-CG1 3.81Å; L539-V557 HydrophobicContact CD1-CG2 4.4Å; V544-V557 WeakPolarHBondContact O-CA 3.42Å; L545-V557 HydrophobicContact CD1-CG2 3.86Å; V557-K570 HydrophobicContact CB-CB 4.46Å; V557-K570 HydrophobicContact CG1-CB 4.23Å; V557-K570 HydrophobicContact CG1-CD 4Å; V557-K570 HydrophobicContact CG1-CG 4.5Å; V557-K570 PolarHBondContact O-N 3.29Å; V557-A571 HydrophobicContact CB-CB 4.04Å; V557-A571 HydrophobicContact CG2-CB 4.02Å; V557-A571 PolarHBondContact N-O 3.21Å; V557-A571 PolarHBondContact O-N 3.34Å; V557-L573 HydrophobicContact CG2-CD1 3.74Å; V557-L573 HydrophobicContact CG2-CG 4.31Å
558L82.7Confident77.4Confident14 Ų1459.4 Ų59.47%0.07333%0.329CS..EExtended strand (participates in β ladder)trans-103.1146.9171.3-57.8-172.8000109.8L529 N543 V544 V546 K556 W567 V568 T569L529-L558 HydrophobicContact CD2-CD1 4.21Å; N543-L558 WeakPolarHBondContact CA-O 3.32Å; V544-L558 PolarHBondContact N-O 2.94Å; V544-L558 PolarHBondContact O-N 3.45Å; V546-L558 HydrophobicContact CG2-CD1 3.63Å; V546-L558 HydrophobicContact CG2-CG 3.6Å; K556-L558 HydrophobicContact CB-CD2 4.11Å; K556-L558 HydrophobicContact CB-CG 4.49Å; L558-W567 HydrophobicContact CB-CB 4.23Å; L558-W567 HydrophobicContact CB-CE3 3.71Å; L558-W567 HydrophobicContact CD1-CB 4.35Å; L558-V568 CarbonylContact C-O 3.51Å; L558-V568 WeakPolarHBondContact CA-O 3.48Å; L558-T569 HydrophobicContact CD2-CG2 4.18Å; L558-T569 VanDerWaalsContact CD2-OG1 3.3Å; L558-T569 WeakPolarHBondContact CD2-OG1 3.42Å
559S81.3Confident77.5Confident28 Ų2861.8 Ų61.820%0.19634%0.344CS..EExtended strand (participates in β ladder)trans-121.2132.5172.6-174.60000109.7C542 W567 V568C542-S559 CarbonylContact O-C 3.59Å; C542-S559 WeakPolarHBondContact O-CA 3.42Å; S559-W567 CarbonylContact O-C 3.44Å; S559-W567 WeakPolarHBondContact O-CA 3.39Å; S559-V568 PolarHBondContact N-O 3.24Å; S559-V568 PolarHBondContact O-N 3.34Å
560M76.8Confident77.8Confident18 Ų1860.7 Ų60.79%0.08934%0.339CS..  trans-59.9143.2161.4-165.9-173.9-5600109.7F496 I503 L513 C542 G562 W567F496-M560 HydrophobicContact CZ-CE 3.97Å; I503-M560 HydrophobicContact CD1-CE 4.41Å; L513-M560 HydrophobicContact CD2-CE 3.7Å; L513-M560 HydrophobicContact CD2-SD 4.39Å; C542-M560 PolarHBondContact O-N 2.87Å; M560-G562 VanDerWaalsContact CG-O 3.24Å; M560-G562 WeakPolarHBondContact CG-O 3.43Å; M560-W567 HydrophobicContact CB-CD2 4.09Å; M560-W567 HydrophobicContact CB-CG 4.45Å; M560-W567 HydrophobicContact CB-CH2 4.43Å; M560-W567 HydrophobicContact CB-CZ2 3.87Å; M560-W567 HydrophobicContact CE-CH2 4.45Å; M560-W567 HydrophobicContact CE-CZ2 3.47Å; M560-W567 VanDerWaalsContact CE-CZ2 3.47Å; M560-W567 HydrophobicContact CG-CZ2 4.44Å
561V74.3Confident78Confident69 Ų6957.3 Ų57.342%0.41830%0.303SS..  trans-120.650.4176.6-167.10000109.5E565 V568V561-E565 HydrophobicContact CB-CB 4.33Å; V561-E565 WeakPolarHBondContact CG1-OE2 3.35Å; V561-E565 VanDerWaalsContact O-CB 3.29Å; V561-E565 WeakPolarHBondContact O-CB 3.48Å; V561-V568 HydrophobicContact CG2-CB 4.06Å; V561-V568 HydrophobicContact CG2-CG2 3.65Å
562G67.5Low78.1Confident43 Ų4362.5 Ų62.544%0.44332%0.319SS..SBendtrans93167.4-171.200000113.2M560 E564 E565M560-G562 VanDerWaalsContact CG-O 3.24Å; M560-G562 WeakPolarHBondContact CG-O 3.43Å; G562-E564 VanDerWaalsContact C-N 3.33Å; G562-E564 PolarHBondContact O-N 2.52Å; G562-E565 PolarHBondContact O-N 2.93Å
563R60.1Low78.3Confident127 Ų12757.6 Ų57.648%0.47930%0.296SS..THydrogen-bonded Turntrans-71.9-18.5-167.4-67.4-171.7177.8-156.1-3.4115.2S500S500-R563 PolarHBondContact OG-NH2 3.32Å
564E56.4Low78.3Confident183 Ų18360.2 Ų60.286%0.85531%0.309SS*.THydrogen-bonded Turntrans-109.6-0.5-178.8-61.8-177.2166.300113.2G562G562-E564 VanDerWaalsContact C-N 3.33Å; G562-E564 PolarHBondContact O-N 2.52Å
565E55.6Low78.5Confident122 Ų12259.3 Ų59.357%0.5731%0.305SS*.SBendtrans-111.2143.4-172.2-116.4-178-121.900112.5V561 G562V561-E565 HydrophobicContact CB-CB 4.33Å; V561-E565 WeakPolarHBondContact CG1-OE2 3.35Å; V561-E565 VanDerWaalsContact O-CB 3.29Å; V561-E565 WeakPolarHBondContact O-CB 3.48Å; G562-E565 PolarHBondContact O-N 2.93Å
566A64Low78.7Confident66 Ų6665.5 Ų65.555%0.54534%0.338SS..PPolyproline II helixtrans-66.4147.3-175.900000112.3F527 V568F527-A566 HydrophobicContact CD1-CB 4.26Å; A566-V568 PolarHBondContact O-N 3.01Å
567W74.2Confident79.1Confident31 Ų3167.8 Ų67.812%0.11735%0.351CS..PPolyproline II helixtrans-71.6125.2-176.6-78.942.4000112.5I503 F527 C542 V544 L558 S559 M560I503-W567 HydrophobicContact CD1-CZ2 4.43Å; F527-W567 HydrophobicContact CE1-CB 4.41Å; F527-W567 AromaticContact CE1-CD1 3.29Å; F527-W567 HydrophobicContact CE1-CG 4.04Å; F527-W567 AromaticContact CE1-NE1 3.92Å; F527-W567 AromaticContact CE2-CD1 3.99Å; F527-W567 HydrophobicContact CE2-CG 4.21Å; F527-W567 HydrophobicContact CZ-CB 4.26Å; F527-W567 AromaticContact CZ-CD1 3.01Å; F527-W567 HydrophobicContact CZ-CD2 4.33Å; F527-W567 AromaticContact CZ-CG 3.62Å; F527-W567 HydrophobicContact CZ-CG 3.62Å; F527-W567 AromaticContact CZ-NE1 3.3Å; F527-W567 VanDerWaalsContact CZ-NE1 3.3Å; C542-W567 WeakPolarHBondContact O-CZ3 3.12Å; V544-W567 HydrophobicContact CB-CE3 4.2Å; V544-W567 HydrophobicContact CB-CH2 3.98Å; V544-W567 HydrophobicContact CB-CZ3 3.41Å; V544-W567 VanDerWaalsContact CB-CZ3 3.41Å; V544-W567 HydrophobicContact CG2-CE3 4.48Å; V544-W567 HydrophobicContact CG2-CH2 3.4Å; V544-W567 VanDerWaalsContact CG2-CH2 3.4Å; V544-W567 HydrophobicContact CG2-CZ3 3.41Å; V544-W567 VanDerWaalsContact CG2-CZ3 3.41Å; L558-W567 HydrophobicContact CB-CB 4.23Å; L558-W567 HydrophobicContact CB-CE3 3.71Å; L558-W567 HydrophobicContact CD1-CB 4.35Å; S559-W567 CarbonylContact O-C 3.44Å; S559-W567 WeakPolarHBondContact O-CA 3.39Å; M560-W567 HydrophobicContact CB-CD2 4.09Å; M560-W567 HydrophobicContact CB-CG 4.45Å; M560-W567 HydrophobicContact CB-CH2 4.43Å; M560-W567 HydrophobicContact CB-CZ2 3.87Å; M560-W567 HydrophobicContact CE-CH2 4.45Å; M560-W567 HydrophobicContact CE-CZ2 3.47Å; M560-W567 VanDerWaalsContact CE-CZ2 3.47Å; M560-W567 HydrophobicContact CG-CZ2 4.44Å
568V80.4Confident79.4Confident83 Ų8370.3 Ų70.350%0.50337%0.365SS..EExtended strand (participates in β ladder)trans-99138.2-173.3179.70000110.8L558 S559 V561 A566 K570L558-V568 CarbonylContact C-O 3.51Å; L558-V568 WeakPolarHBondContact CA-O 3.48Å; S559-V568 PolarHBondContact N-O 3.24Å; S559-V568 PolarHBondContact O-N 3.34Å; V561-V568 HydrophobicContact CG2-CB 4.06Å; V561-V568 HydrophobicContact CG2-CG2 3.65Å; A566-V568 PolarHBondContact O-N 3.01Å; V568-K570 PolarHBondContact O-N 3.42Å; V568-K570 VanDerWaalsContact O-N 3.13Å
569T81.3Confident79.9Confident64 Ų6470.3 Ų70.339%0.39337%0.365SS..EExtended strand (participates in β ladder)trans-68.5109.7175.9-48.30000111.5K556 L558 A571 R572K556-T569 HydrophobicContact CB-CG2 4.27Å; K556-T569 HydrophobicContact CG-CG2 4.21Å; L558-T569 HydrophobicContact CD2-CG2 4.18Å; L558-T569 VanDerWaalsContact CD2-OG1 3.3Å; L558-T569 WeakPolarHBondContact CD2-OG1 3.42Å; T569-A571 WeakPolarHBondContact CG2-O 3.35Å; T569-R572 HydrophobicContact CG2-CG 4.08Å
570K82.9Confident80.4Confident91 Ų9170.8 Ų70.840%0.39637%0.366SS..EExtended strand (participates in β ladder)trans-83.7-38.2178.9178.8-177.9177.8-171.90112.1N543 V557 V568N543-K570 WeakPolarHBondContact OD1-CD 3.41Å; N543-K570 PolarHBondContact OD1-NZ 3.47Å; V557-K570 HydrophobicContact CB-CB 4.46Å; V557-K570 HydrophobicContact CG1-CB 4.23Å; V557-K570 HydrophobicContact CG1-CD 4Å; V557-K570 HydrophobicContact CG1-CG 4.5Å; V557-K570 PolarHBondContact O-N 3.29Å; V568-K570 PolarHBondContact O-N 3.42Å; V568-K570 VanDerWaalsContact O-N 3.13Å
571A85.7Confident81.1Confident11 Ų1170.6 Ų70.69%0.09137%0.366CS..EExtended strand (participates in β ladder)trans-151.4161.1176.600000111.7V557 T569V557-A571 HydrophobicContact CB-CB 4.04Å; V557-A571 HydrophobicContact CG2-CB 4.02Å; V557-A571 PolarHBondContact N-O 3.21Å; V557-A571 PolarHBondContact O-N 3.34Å; T569-A571 WeakPolarHBondContact CG2-O 3.35Å
572R88.2Confident81.9Confident159 Ų15968.6 Ų68.660%0.635%0.353SS*.EExtended strand (participates in β ladder)trans-124.3139169.5-66.3178.7-178.9-129.212.3108.8E554 K556 T569E554-R572 WeakPolarHBondContact OE1-CD 3.33Å; E554-R572 IonicContact OE1-CZ 3.17Å; E554-R572 IonicContact OE1-NE 3.11Å; E554-R572 IonicContact OE1-NH1 3.87Å; E554-R572 PolarHBondContact OE1-NH1 3.29Å; E554-R572 IonicContact OE2-NH1 2.7Å; K556-R572 HydrophobicContact CG-CG 4.38Å; T569-R572 HydrophobicContact CG2-CG 4.08Å
573L90.3Very high83Confident5 Ų567.9 Ų67.93%0.02634%0.341CS..EExtended strand (participates in β ladder)trans-131130.8-171.4-45.9159.4000106.3L545 E554 L555 V557 L591 W603L545-L573 HydrophobicContact CD1-CD1 3.52Å; E554-L573 WeakPolarHBondContact CA-O 3.49Å; L555-L573 HydrophobicContact CB-CB 4.17Å; L555-L573 HydrophobicContact CB-CD1 4Å; L555-L573 PolarHBondContact N-O 3.42Å; L555-L573 PolarHBondContact O-N 3.38Å; V557-L573 HydrophobicContact CG2-CD1 3.74Å; V557-L573 HydrophobicContact CG2-CG 4.31Å; L573-L591 HydrophobicContact CD1-CD2 3.44Å; L573-L591 VanDerWaalsContact CD1-CD2 3.44Å; L573-W603 HydrophobicContact CB-CD2 4.22Å; L573-W603 HydrophobicContact CB-CE3 4.31Å; L573-W603 HydrophobicContact CB-CH2 4.17Å; L573-W603 HydrophobicContact CB-CZ2 4.04Å; L573-W603 HydrophobicContact CB-CZ3 4.29Å; L573-W603 HydrophobicContact CD2-CB 3.97Å; L573-W603 HydrophobicContact CD2-CD2 3.53Å; L573-W603 HydrophobicContact CD2-CE3 3.41Å; L573-W603 VanDerWaalsContact CD2-CE3 3.41Å; L573-W603 HydrophobicContact CD2-CG 3.79Å; L573-W603 HydrophobicContact CD2-CZ3 4.05Å; L573-W603 HydrophobicContact CG-CD2 4.42Å; L573-W603 HydrophobicContact CG-CE3 4.46Å
574Q91.5Very high84.4Confident112 Ų11263 Ų6352%0.52333%0.325SS..EExtended strand (participates in β ladder)trans-142.3136.7-168.4-171.216819.700113.6K553 K601 W603K553-Q574 WeakPolarHBondContact O-CA 3.46Å; Q574-K601 PolarHBondContact O-NZ 3.13Å; Q574-W603 VanDerWaalsContact N-CH2 3.34Å
575H93.9Very high86.1Confident2 Ų254.4 Ų54.41%0.00929%0.285CS..  trans-103.6164.1166.6-83.2-102.7000111.7K553 D577 I579 T593 S595 D597 K601K553-H575 PolarHBondContact O-N 3.34Å; H575-D577 VanDerWaalsContact C-N 3.29Å; H575-D577 WeakPolarHBondContact CB-O 3.48Å; H575-I579 HydrophobicContact CB-CD1 4.37Å; H575-I579 HydrophobicContact CB-CG1 3.88Å; H575-T593 PolarHBondContact NE2-OG1 3.06Å; H575-S595 VanDerWaalsContact CG-CB 3.48Å; H575-S595 WeakPolarHBondContact ND1-CB 3.25Å; H575-D597 WeakPolarHBondContact CB-OD2 3.45Å; H575-D597 IonicContact CE1-OD1 3.86Å; H575-D597 IonicContact CG-OD1 3.71Å; H575-D597 IonicContact CG-OD2 2.7Å; H575-D597 VanDerWaalsContact ND1-CG 3.3Å; H575-D597 IonicContact ND1-OD1 2.85Å; H575-D597 PolarHBondContact ND1-OD1 3.03Å; H575-D597 IonicContact ND1-OD2 3.23Å; H575-D597 PolarHBondContact ND1-OD2 3.16Å; H575-D597 VanDerWaalsContact ND1-OD2 3.11Å; H575-K601 WeakPolarHBondContact ND1-CE 3.34Å
576N93.7Very high87.6Confident130 Ų13052 Ų5270%0.69529%0.286SS*.SBendtrans-76.8-25.6174.9-61.4-26.9000110.9K553 D597K553-N576 PolarHBondContact NZ-O 2.71Å; N576-D597 HydrophobicContact CB-CB 3.91Å; N576-D597 PolarHBondContact N-OD2 3.39Å
577D94.6Very high88.7Confident63 Ų6353.3 Ų53.334%0.33728%0.284SS..SBendtrans-128.1179.8173.1-119.5-46.3000112.1K553 H575 S595 E596 D597K553-D577 WeakPolarHBondContact CE-OD1 3.49Å; K553-D577 IonicContact NZ-OD1 2.7Å; K553-D577 PolarHBondContact NZ-OD1 3.3Å; K553-D577 IonicContact NZ-OD2 2.62Å; H575-D577 VanDerWaalsContact C-N 3.29Å; H575-D577 WeakPolarHBondContact CB-O 3.48Å; D577-S595 VanDerWaalsContact C-OG 3.26Å; D577-S595 PolarHBondContact O-OG 3.46Å; D577-E596 HydrophobicContact CB-CB 4.14Å; D577-D597 HydrophobicContact CB-CB 3.98Å
578D92.3Very high89.3Confident56 Ų5655.2 Ų55.230%0.29929%0.294SS..  trans-63.9142.7-171-60.1-39.8000111.9E552 K553 S595 E596E552-D578 HydrophobicContact CB-CB 4.02Å; K553-D578 WeakPolarHBondContact CE-OD1 3.44Å; K553-D578 WeakPolarHBondContact CG-OD1 3.26Å; D578-S595 VanDerWaalsContact O-CA 3.24Å; D578-S595 WeakPolarHBondContact O-CA 3.36Å; D578-S595 VanDerWaalsContact O-CB 3.28Å; D578-S595 WeakPolarHBondContact O-CB 3.44Å; D578-S595 PolarHBondContact O-OG 2.84Å; D578-E596 PolarHBondContact O-N 2.95Å; D578-E596 VanDerWaalsContact O-N 3.09Å
579I92.6Very high89.6Confident14 Ų1455.1 Ų55.17%0.07229%0.288CS..EExtended strand (participates in β ladder)trans-88.4117.4-175.4-61.2175.7000108.9E552 K553 L555 H575 M582 G594E552-I579 WeakPolarHBondContact O-CB 3.33Å; E552-I579 PolarHBondContact O-N 3.45Å; K553-I579 WeakPolarHBondContact O-CD1 3.4Å; L555-I579 HydrophobicContact CD1-CD1 3.87Å; L555-I579 HydrophobicContact CD1-CG2 4.03Å; L555-I579 HydrophobicContact CG-CD1 3.92Å; H575-I579 HydrophobicContact CB-CD1 4.37Å; H575-I579 HydrophobicContact CB-CG1 3.88Å; I579-M582 HydrophobicContact CG2-CE 4.23Å; I579-G594 WeakPolarHBondContact CG2-O 3.29Å
580T91.6Very high90.1Very high38 Ų3853.5 Ų53.523%0.23328%0.277CS..EExtended strand (participates in β ladder)trans-99.8-29.4-167.749.20000113.5G594 S595 E596 V621 K622T580-G594 PolarHBondContact N-O 2.98Å; T580-G594 PolarHBondContact OG1-O 3.07Å; T580-S595 WeakPolarHBondContact OG1-CA 3.11Å; T580-S595 PolarHBondContact OG1-N 3.05Å; T580-E596 HydrophobicContact CG2-CG 3.63Å; T580-V621 VanDerWaalsContact CB-O 3.29Å; T580-V621 WeakPolarHBondContact CB-O 3.44Å; T580-V621 PolarHBondContact OG1-O 3.25Å; T580-K622 HydrophobicContact CG2-CD 4.12Å
581C91.2Very high90.5Very high13 Ų1349.2 Ų49.29%0.08826%0.258CS..EExtended strand (participates in β ladder)trans-151.215518062.70000112T593 G594 K622 F623 C624C581-T593 WeakPolarHBondContact O-CA 3.4Å; C581-G594 PolarHBondContact N-O 2.76Å; C581-G594 PolarHBondContact O-N 3.04Å; C581-K622 WeakPolarHBondContact CB-O 3.37Å; C581-F623 VanDerWaalsContact SG-C 3.53Å; C581-C624 VanDerWaalsContact SG-SG 3.61Å
582M91.9Very high91Very high27 Ų2748.7 Ų48.713%0.13325%0.254CS..EExtended strand (participates in β ladder)trans-145.4157.3174.961.1-153.868.500110.7L535 L545 T547 L555 I579 L591 V592 T593 C624L535-M582 HydrophobicContact CB-CE 4.32Å; L535-M582 HydrophobicContact CD1-CE 3.86Å; L535-M582 HydrophobicContact CD2-CE 4.2Å; L535-M582 HydrophobicContact CD2-SD 4.1Å; L535-M582 HydrophobicContact CG-CE 4.36Å; L545-M582 HydrophobicContact CD2-CG 4.39Å; L545-M582 HydrophobicContact CD2-SD 3.69Å; T547-M582 HydrophobicContact CG2-CE 4.5Å; L555-M582 HydrophobicContact CD1-CE 4.1Å; L555-M582 HydrophobicContact CD1-SD 4.41Å; L555-M582 HydrophobicContact CD2-CE 3.93Å; L555-M582 HydrophobicContact CD2-SD 4.17Å; I579-M582 HydrophobicContact CG2-CE 4.23Å; M582-L591 HydrophobicContact CB-CD1 4.3Å; M582-V592 CarbonylContact C-O 3.54Å; M582-V592 WeakPolarHBondContact CA-O 3.46Å; M582-T593 HydrophobicContact CB-CG2 4.29Å; M582-C624 VanDerWaalsContact C-SG 3.55Å
583C91Very high91.3Very high28 Ų2841.1 Ų41.119%0.18923%0.225CC..EExtended strand (participates in β ladder)trans-156.5138.2174.9-1760000109.9V592 C624C583-V592 PolarHBondContact N-O 2.82Å; C583-V592 PolarHBondContact O-N 2.92Å; C583-C624 WeakPolarHBondContact CB-O 3.27Å
584V89.9Confident91.5Very high24 Ų2440.9 Ų40.915%0.14522%0.224CC..EExtended strand (participates in β ladder)trans-105.5143.1-179-178.80000110.3E537 L539 L591 I605E537-V584 HydrophobicContact CG-CG2 4.43Å; E537-V584 WeakPolarHBondContact OE1-CG2 3.45Å; L539-V584 HydrophobicContact CD2-CG1 4.23Å; L539-V584 HydrophobicContact CD2-CG2 3.46Å; L539-V584 VanDerWaalsContact CD2-CG2 3.46Å; V584-L591 HydrophobicContact CG2-CD1 3.84Å; V584-I605 HydrophobicContact CG1-CD1 3.97Å
585S91.3Very high91.7Very high4 Ų435.6 Ų35.63%0.02820%0.199CC..  trans-69.5152.5174.957.10000112.6D587 Q588 Q589 M590S585-D587 VanDerWaalsContact CB-OD1 3.31Å; S585-D587 WeakPolarHBondContact CB-OD1 3.2Å; S585-D587 PolarHBondContact O-N 2.91Å; S585-D587 VanDerWaalsContact O-N 3.13Å; S585-D587 PolarHBondContact OG-OD1 2.9Å; S585-Q588 WeakPolarHBondContact O-CA 3.44Å; S585-Q588 PolarHBondContact O-N 3.15Å; S585-Q589 PolarHBondContact OG-N 3.43Å; S585-M590 PolarHBondContact N-O 2.82Å; S585-M590 WeakPolarHBondContact OG-CB 3.49Å; S585-M590 PolarHBondContact OG-N 3.08Å; S585-M590 PolarHBondContact OG-O 2.84Å
586A86.3Confident91.8Very high70 Ų7039.3 Ų39.358%0.57922%0.217SC*.THydrogen-bonded Turntrans-61.9-22.4-179.600000113.9Q588 V628A586-Q588 VanDerWaalsContact C-N 3.35Å; A586-V628 HydrophobicContact CB-CG1 4.12Å
587D87.2Confident91.9Very high94 Ų9434.6 Ų34.650%0.50319%0.191SC..THydrogen-bonded Turntrans-87.6-0.2173.478.8-20.8000114.1S585 Q589S585-D587 VanDerWaalsContact CB-OD1 3.31Å; S585-D587 WeakPolarHBondContact CB-OD1 3.2Å; S585-D587 PolarHBondContact O-N 2.91Å; S585-D587 VanDerWaalsContact O-N 3.13Å; S585-D587 PolarHBondContact OG-OD1 2.9Å; D587-Q589 HydrophobicContact CB-CG 4.37Å; D587-Q589 WeakPolarHBondContact O-CG 3.47Å; D587-Q589 PolarHBondContact O-N 2.96Å; D587-Q589 PolarHBondContact O-NE2 3.05Å; D587-Q589 PolarHBondContact OD1-N 3.3Å; D587-Q589 VanDerWaalsContact OD1-N 3.07Å; D587-Q589 WeakPolarHBondContact OD2-CB 3.4Å; D587-Q589 VanDerWaalsContact OD2-CG 3.22Å; D587-Q589 WeakPolarHBondContact OD2-CG 3.48Å
588Q86.4Confident91.9Very high71 Ų7135 Ų3533%0.33219%0.193SC..SBendtrans59.316.7178.6-55.5168.7-1900114L539 S585 A586 I605L539-Q588 WeakPolarHBondContact O-CB 3.47Å; L539-Q588 WeakPolarHBondContact O-CG 3.4Å; L539-Q588 PolarHBondContact O-NE2 2.99Å; L539-Q588 PolarHBondContact O-OE1 2.82Å; S585-Q588 WeakPolarHBondContact O-CA 3.44Å; S585-Q588 PolarHBondContact O-N 3.15Å; A586-Q588 VanDerWaalsContact C-N 3.35Å; Q588-I605 VanDerWaalsContact O-CD1 3.31Å; Q588-I605 WeakPolarHBondContact O-CD1 3.17Å
589Q88.2Confident92.1Very high81 Ų8132.7 Ų32.738%0.37918%0.181SC..SBendtrans-93.1-21.6179.6-57.2-48.3-73.900113.5S585 D587 S604 I605S585-Q589 PolarHBondContact OG-N 3.43Å; D587-Q589 HydrophobicContact CB-CG 4.37Å; D587-Q589 WeakPolarHBondContact O-CG 3.47Å; D587-Q589 PolarHBondContact O-N 2.96Å; D587-Q589 PolarHBondContact O-NE2 3.05Å; D587-Q589 PolarHBondContact OD1-N 3.3Å; D587-Q589 VanDerWaalsContact OD1-N 3.07Å; D587-Q589 WeakPolarHBondContact OD2-CB 3.4Å; D587-Q589 VanDerWaalsContact OD2-CG 3.22Å; D587-Q589 WeakPolarHBondContact OD2-CG 3.48Å; Q589-S604 WeakPolarHBondContact O-CA 3.34Å; Q589-I605 PolarHBondContact O-N 2.93Å
590M91Very high92.3Very high31 Ų3132 Ų3215%0.15318%0.178CC..EExtended strand (participates in β ladder)trans-123138.2-174.9-165.2-165.1-41.100111.5S585 V592 L602 W603 G630 V646S585-M590 PolarHBondContact N-O 2.82Å; S585-M590 WeakPolarHBondContact OG-CB 3.49Å; S585-M590 PolarHBondContact OG-N 3.08Å; S585-M590 PolarHBondContact OG-O 2.84Å; M590-V592 HydrophobicContact SD-CG2 4.46Å; M590-L602 HydrophobicContact SD-CD2 3.87Å; M590-L602 HydrophobicContact SD-CG 4.37Å; M590-W603 WeakPolarHBondContact CA-O 3.22Å; M590-G630 WeakPolarHBondContact CE-O 3.32Å; M590-V646 HydrophobicContact CE-CG1 3.79Å; M590-V646 HydrophobicContact SD-CG1 3.99Å
591L92.5Very high92.5Very high1 Ų131.2 Ų31.21%0.00517%0.171CC..EExtended strand (participates in β ladder)trans-114.9136.1166.9173.471000109.1L545 L573 M582 V584 T593 L602 W603 I605L545-L591 HydrophobicContact CD1-CD2 3.6Å; L545-L591 HydrophobicContact CD2-CD1 3.51Å; L545-L591 HydrophobicContact CD2-CD2 3.75Å; L545-L591 HydrophobicContact CD2-CG 4.28Å; L545-L591 HydrophobicContact CG-CD2 4.33Å; L573-L591 HydrophobicContact CD1-CD2 3.44Å; L573-L591 VanDerWaalsContact CD1-CD2 3.44Å; M582-L591 HydrophobicContact CB-CD1 4.3Å; V584-L591 HydrophobicContact CG2-CD1 3.84Å; L591-T593 HydrophobicContact CD1-CG2 4.4Å; L591-T593 HydrophobicContact CD2-CG2 3.84Å; L591-T593 HydrophobicContact CG-CG2 3.95Å; L591-L602 CarbonylContact O-C 3.56Å; L591-L602 WeakPolarHBondContact O-CA 3.37Å; L591-W603 HydrophobicContact CB-CB 4.38Å; L591-W603 PolarHBondContact N-O 2.7Å; L591-W603 PolarHBondContact O-N 2.71Å; L591-I605 HydrophobicContact CB-CD1 4.12Å; L591-I605 HydrophobicContact CB-CG1 4.01Å
592V94.5Very high92.7Very high0 Ų030.6 Ų30.60%017%0.167CC..EExtended strand (participates in β ladder)trans-107.3134168.3-168.60000108.3M582 C583 M590 L600 L602 C624 V626 V633M582-V592 CarbonylContact C-O 3.54Å; M582-V592 WeakPolarHBondContact CA-O 3.46Å; C583-V592 PolarHBondContact N-O 2.82Å; C583-V592 PolarHBondContact O-N 2.92Å; M590-V592 HydrophobicContact SD-CG2 4.46Å; V592-L600 HydrophobicContact CG1-CD2 3.91Å; V592-L602 HydrophobicContact CG1-CD1 4.35Å; V592-L602 HydrophobicContact CG2-CG 4.38Å; V592-C624 HydrophobicContact CG1-CB 4.21Å; V592-V626 HydrophobicContact CG2-CB 4.37Å; V592-V633 HydrophobicContact CG1-CG1 4.06Å; V592-V633 HydrophobicContact CG1-CG2 4.28Å; V592-V633 HydrophobicContact CG2-CG2 3.72Å
593T94.7Very high92.7Very high0 Ų030.3 Ų30.30%016%0.164CC..EExtended strand (participates in β ladder)trans-129.4138.4172.557.50000110.7L555 H575 C581 M582 L591 L600 K601 W603L555-T593 HydrophobicContact CD1-CG2 3.63Å; H575-T593 PolarHBondContact NE2-OG1 3.06Å; C581-T593 WeakPolarHBondContact O-CA 3.4Å; M582-T593 HydrophobicContact CB-CG2 4.29Å; L591-T593 HydrophobicContact CD1-CG2 4.4Å; L591-T593 HydrophobicContact CD2-CG2 3.84Å; L591-T593 HydrophobicContact CG-CG2 3.95Å; T593-L600 CarbonylContact O-C 3.6Å; T593-L600 VanDerWaalsContact O-CA 3.24Å; T593-L600 WeakPolarHBondContact O-CA 3.46Å; T593-K601 PolarHBondContact N-O 3.35Å; T593-K601 PolarHBondContact O-N 3.5Å; T593-K601 PolarHBondContact OG1-O 3.13Å; T593-W603 PolarHBondContact OG1-NE1 3.43Å
594G94.8Very high92.7Very high0 Ų030 Ų300%016%0.163CC..EExtended strand (participates in β ladder)trans-116.7156.6171.300000111.2I579 T580 C581I579-G594 WeakPolarHBondContact CG2-O 3.29Å; T580-G594 PolarHBondContact N-O 2.98Å; T580-G594 PolarHBondContact OG1-O 3.07Å; C581-G594 PolarHBondContact N-O 2.76Å; C581-G594 PolarHBondContact O-N 3.04Å
595S95.3Very high92.4Very high0 Ų029.3 Ų29.30%016%0.158CC..EExtended strand (participates in β ladder)trans-150.8168.5-171.3172.20000112.3H575 D577 D578 T580 D597 V621H575-S595 VanDerWaalsContact CG-CB 3.48Å; H575-S595 WeakPolarHBondContact ND1-CB 3.25Å; D577-S595 VanDerWaalsContact C-OG 3.26Å; D577-S595 PolarHBondContact O-OG 3.46Å; D578-S595 VanDerWaalsContact O-CA 3.24Å; D578-S595 WeakPolarHBondContact O-CA 3.36Å; D578-S595 VanDerWaalsContact O-CB 3.28Å; D578-S595 WeakPolarHBondContact O-CB 3.44Å; D578-S595 PolarHBondContact O-OG 2.84Å; T580-S595 WeakPolarHBondContact OG1-CA 3.11Å; T580-S595 PolarHBondContact OG1-N 3.05Å; S595-D597 WeakPolarHBondContact CB-OD1 3.46Å; S595-D597 PolarHBondContact O-N 3.12Å; S595-D597 PolarHBondContact OG-N 2.7Å; S595-D597 VanDerWaalsContact OG-N 3.11Å; S595-D597 PolarHBondContact OG-OD1 2.89Å; S595-V621 PolarHBondContact O-N 3.2Å
596E95.8Very high92.1Very high81 Ų8136.5 Ų36.538%0.37919%0.189SC..THydrogen-bonded Turntrans-68.5-10.7166-49.9-143.514900113.5D577 D578 T580 L598 P620 K622D577-E596 HydrophobicContact CB-CB 4.14Å; D578-E596 PolarHBondContact O-N 2.95Å; D578-E596 VanDerWaalsContact O-N 3.09Å; T580-E596 HydrophobicContact CG2-CG 3.63Å; E596-L598 PolarHBondContact O-N 2.73Å; E596-P620 HydrophobicContact CB-CB 4.21Å; E596-P620 HydrophobicContact CB-CG 4.4Å; E596-P620 HydrophobicContact CG-CB 4.12Å; E596-K622 IonicContact OE1-NZ 3.11Å; E596-K622 PolarHBondContact OE1-NZ 2.97Å
597D95.9Very high92Very high30 Ų3039.3 Ų39.316%0.1619%0.193CC..THydrogen-bonded Turntrans-71.816.5170.176.81.1000115.1H575 N576 D577 S595 C599 K601H575-D597 WeakPolarHBondContact CB-OD2 3.45Å; H575-D597 IonicContact CE1-OD1 3.86Å; H575-D597 IonicContact CG-OD1 3.71Å; H575-D597 IonicContact CG-OD2 2.7Å; H575-D597 VanDerWaalsContact ND1-CG 3.3Å; H575-D597 IonicContact ND1-OD1 2.85Å; H575-D597 PolarHBondContact ND1-OD1 3.03Å; H575-D597 IonicContact ND1-OD2 3.23Å; H575-D597 PolarHBondContact ND1-OD2 3.16Å; H575-D597 VanDerWaalsContact ND1-OD2 3.11Å; N576-D597 HydrophobicContact CB-CB 3.91Å; N576-D597 PolarHBondContact N-OD2 3.39Å; D577-D597 HydrophobicContact CB-CB 3.98Å; S595-D597 WeakPolarHBondContact CB-OD1 3.46Å; S595-D597 PolarHBondContact O-N 3.12Å; S595-D597 PolarHBondContact OG-N 2.7Å; S595-D597 VanDerWaalsContact OG-N 3.11Å; S595-D597 PolarHBondContact OG-OD1 2.89Å; D597-C599 PolarHBondContact O-N 2.91Å; D597-C599 VanDerWaalsContact O-N 3.08Å; D597-C599 PolarHBondContact OD1-N 3.35Å; D597-C599 PolarHBondContact OD1-SG 3.1Å; D597-K601 IonicContact OD2-NZ 2.92Å
598L95.9Very high91.7Very high71 Ų7136.1 Ų36.137%0.37218%0.183SC..SBendtrans60.88.3177.5-49.2-178.6000115.2E596 P620E596-L598 PolarHBondContact O-N 2.73Å; L598-P620 HydrophobicContact CD2-CG 4.32Å
599C95.9Very high91.8Very high9 Ų935.2 Ų35.26%0.06118%0.184CC..  trans-118.2155.1-178.986.40000113.7D597 K601 V613 M614 T615D597-C599 PolarHBondContact O-N 2.91Å; D597-C599 VanDerWaalsContact O-N 3.08Å; D597-C599 PolarHBondContact OD1-N 3.35Å; D597-C599 PolarHBondContact OD1-SG 3.1Å; C599-K601 WeakPolarHBondContact SG-CE 3.15Å; C599-V613 HydrophobicContact CB-CG1 4.2Å; C599-M614 CarbonylContact C-O 3.57Å; C599-M614 WeakPolarHBondContact CA-O 3.49Å; C599-M614 VanDerWaalsContact CB-O 3.3Å; C599-M614 WeakPolarHBondContact CB-O 3.42Å; C599-T615 HydrophobicContact CB-CG2 3.79Å
600L96.3Very high92.1Very high0 Ų035 Ų350%018%0.184CC..EExtended strand (participates in β ladder)trans-99.1142.3158.4-61.3120.2000109.5V592 T593 V613 M614 V621 C624 S635 W644V592-L600 HydrophobicContact CG1-CD2 3.91Å; T593-L600 CarbonylContact O-C 3.6Å; T593-L600 VanDerWaalsContact O-CA 3.24Å; T593-L600 WeakPolarHBondContact O-CA 3.46Å; L600-V613 WeakPolarHBondContact O-CA 3.45Å; L600-M614 HydrophobicContact CB-CB 4.2Å; L600-M614 PolarHBondContact N-O 2.79Å; L600-M614 PolarHBondContact O-N 3.43Å; L600-V621 HydrophobicContact CD2-CG1 4.08Å; L600-V621 HydrophobicContact CG-CG1 4.24Å; L600-V621 HydrophobicContact CG-CG2 4.43Å; L600-C624 HydrophobicContact CD2-CB 3.74Å; L600-S635 WeakPolarHBondContact CD1-OG 3.2Å; L600-W644 HydrophobicContact CD1-CZ2 3.99Å
601K95.7Very high92.1Very high21 Ų2137.1 Ų37.19%0.09120%0.2CC..EExtended strand (participates in β ladder)trans-119.2134.1172.3-68.2-178.4-163.5-1770109.1Q574 H575 T593 D597 C599 W603 L610 V613Q574-K601 PolarHBondContact O-NZ 3.13Å; H575-K601 WeakPolarHBondContact ND1-CE 3.34Å; T593-K601 PolarHBondContact N-O 3.35Å; T593-K601 PolarHBondContact O-N 3.5Å; T593-K601 PolarHBondContact OG1-O 3.13Å; D597-K601 IonicContact OD2-NZ 2.92Å; C599-K601 WeakPolarHBondContact SG-CE 3.15Å; K601-W603 HydrophobicContact CB-CZ2 3.79Å; K601-W603 HydrophobicContact CD-CH2 4.12Å; K601-W603 HydrophobicContact CD-CZ2 3.6Å; K601-W603 HydrophobicContact CG-CZ2 4.31Å; K601-L610 HydrophobicContact CB-CD1 3.63Å; K601-L610 HydrophobicContact CD-CD1 4.05Å; K601-L610 HydrophobicContact CG-CD1 3.93Å; K601-V613 HydrophobicContact CG-CG1 4.23Å; K601-V613 HydrophobicContact CG-CG2 4.4Å
602L95.6Very high92.2Very high0 Ų039.6 Ų39.60%021%0.211CC..EExtended strand (participates in β ladder)trans-108.9136.2174.3-71.266000108.2M590 L591 V592 L610 T611 Q612 M614 V633 V646M590-L602 HydrophobicContact SD-CD2 3.87Å; M590-L602 HydrophobicContact SD-CG 4.37Å; L591-L602 CarbonylContact O-C 3.56Å; L591-L602 WeakPolarHBondContact O-CA 3.37Å; V592-L602 HydrophobicContact CG1-CD1 4.35Å; V592-L602 HydrophobicContact CG2-CG 4.38Å; L602-L610 WeakPolarHBondContact O-CD1 3.33Å; L602-T611 PolarHBondContact O-N 2.85Å; L602-T611 PolarHBondContact O-OG1 2.96Å; L602-T611 VanDerWaalsContact O-OG1 3.05Å; L602-Q612 HydrophobicContact CB-CB 4.09Å; L602-Q612 HydrophobicContact CD1-CB 4.37Å; L602-Q612 HydrophobicContact CD2-CB 4.28Å; L602-Q612 HydrophobicContact CG-CB 4.48Å; L602-Q612 PolarHBondContact N-O 2.81Å; L602-Q612 PolarHBondContact O-N 3.49Å; L602-M614 HydrophobicContact CD1-CE 4.07Å; L602-M614 HydrophobicContact CD1-CG 4.44Å; L602-M614 HydrophobicContact CD1-SD 3.74Å; L602-M614 HydrophobicContact CD2-CE 4.2Å; L602-V633 HydrophobicContact CD2-CG2 4.47Å; L602-V646 HydrophobicContact CD2-CB 4.29Å; L602-V646 HydrophobicContact CD2-CG1 3.68Å; L602-V646 HydrophobicContact CD2-CG2 4.03Å
603W92.8Very high92.2Very high20 Ų2042.6 Ų42.68%0.07623%0.229CC..EExtended strand (participates in β ladder)trans-130.5140.8-173.2-45.283.1000109.9L573 Q574 M590 L591 T593 K601 C609 L610L573-W603 HydrophobicContact CB-CD2 4.22Å; L573-W603 HydrophobicContact CB-CE3 4.31Å; L573-W603 HydrophobicContact CB-CH2 4.17Å; L573-W603 HydrophobicContact CB-CZ2 4.04Å; L573-W603 HydrophobicContact CB-CZ3 4.29Å; L573-W603 HydrophobicContact CD2-CB 3.97Å; L573-W603 HydrophobicContact CD2-CD2 3.53Å; L573-W603 HydrophobicContact CD2-CE3 3.41Å; L573-W603 VanDerWaalsContact CD2-CE3 3.41Å; L573-W603 HydrophobicContact CD2-CG 3.79Å; L573-W603 HydrophobicContact CD2-CZ3 4.05Å; L573-W603 HydrophobicContact CG-CD2 4.42Å; L573-W603 HydrophobicContact CG-CE3 4.46Å; Q574-W603 VanDerWaalsContact N-CH2 3.34Å; M590-W603 WeakPolarHBondContact CA-O 3.22Å; L591-W603 HydrophobicContact CB-CB 4.38Å; L591-W603 PolarHBondContact N-O 2.7Å; L591-W603 PolarHBondContact O-N 2.71Å; T593-W603 PolarHBondContact OG1-NE1 3.43Å; K601-W603 HydrophobicContact CB-CZ2 3.79Å; K601-W603 HydrophobicContact CD-CH2 4.12Å; K601-W603 HydrophobicContact CD-CZ2 3.6Å; K601-W603 HydrophobicContact CG-CZ2 4.31Å; W603-C609 CarbonylContact C-O 3.58Å; W603-C609 WeakPolarHBondContact CA-O 3.37Å; W603-L610 HydrophobicContact CD2-CD1 3.85Å; W603-L610 HydrophobicContact CE3-CB 3.73Å; W603-L610 HydrophobicContact CE3-CD1 3.83Å; W603-L610 HydrophobicContact CE3-CG 4.4Å; W603-L610 HydrophobicContact CH2-CD1 3.95Å; W603-L610 HydrophobicContact CZ2-CD1 3.99Å; W603-L610 HydrophobicContact CZ3-CB 3.74Å; W603-L610 HydrophobicContact CZ3-CD1 3.89Å; W603-L610 HydrophobicContact CZ3-CG 4.33Å
604S90.6Very high92.2Very high22 Ų2242.7 Ų42.715%0.15423%0.23CC..EExtended strand (participates in β ladder)trans-86113.8169.3178.80000109.7Q589 K606 L607 G608 C609Q589-S604 WeakPolarHBondContact O-CA 3.34Å; S604-K606 PolarHBondContact O-N 2.8Å; S604-L607 PolarHBondContact O-N 2.93Å; S604-L607 PolarHBondContact OG-N 2.99Å; S604-G608 WeakPolarHBondContact O-CA 3.41Å; S604-G608 PolarHBondContact O-N 3.28Å; S604-C609 PolarHBondContact N-O 3.16Å; S604-C609 PolarHBondContact O-N 3.16Å
605I84.4Confident92.1Very high9 Ų947.4 Ų47.45%0.04626%0.259CS..THydrogen-bonded Turntrans-61.4-33.7178.5-67.5165.3000111L539 V584 Q588 Q589 L591L539-I605 HydrophobicContact CD1-CD1 4.16Å; L539-I605 HydrophobicContact CD1-CG1 4.18Å; L539-I605 HydrophobicContact CD1-CG2 3.77Å; L539-I605 HydrophobicContact CD2-CD1 3.99Å; L539-I605 HydrophobicContact CG-CD1 4.48Å; V584-I605 HydrophobicContact CG1-CD1 3.97Å; Q588-I605 VanDerWaalsContact O-CD1 3.31Å; Q588-I605 WeakPolarHBondContact O-CD1 3.17Å; Q589-I605 PolarHBondContact O-N 2.93Å; L591-I605 HydrophobicContact CB-CD1 4.12Å; L591-I605 HydrophobicContact CB-CG1 4.01Å
606K83.6Confident92.1Very high155 Ų15551.8 Ų51.867%0.67428%0.279SS*.THydrogen-bonded Turntrans-74.5-36.8179.4-176170.8-177.1170.20113.7S604S604-K606 PolarHBondContact O-N 2.8Å
607L84.8Confident91.9Very high129 Ų12948.1 Ų48.168%0.67526%0.262SS*.THydrogen-bonded Turntrans-93.8-15.3-179.4-60.2175.6000113.2S604 C609S604-L607 PolarHBondContact O-N 2.93Å; S604-L607 PolarHBondContact OG-N 2.99Å; L607-C609 VanDerWaalsContact C-N 3.28Å; L607-C609 VanDerWaalsContact CB-SG 3.56Å; L607-C609 PolarHBondContact O-N 2.65Å
608G82Confident91.8Very high27 Ų2753.9 Ų53.928%0.27829%0.288SS..THydrogen-bonded Turntrans68.123.8-176.200000113.8S604S604-G608 WeakPolarHBondContact O-CA 3.41Å; S604-G608 PolarHBondContact O-N 3.28Å
609C88Confident91.7Very high52 Ų5253.1 Ų53.135%0.35128%0.283SS..EExtended strand (participates in β ladder)trans-131.3153.3-170.674.50000113.7W603 S604 L607W603-C609 CarbonylContact C-O 3.58Å; W603-C609 WeakPolarHBondContact CA-O 3.37Å; S604-C609 PolarHBondContact N-O 3.16Å; S604-C609 PolarHBondContact O-N 3.16Å; L607-C609 VanDerWaalsContact C-N 3.28Å; L607-C609 VanDerWaalsContact CB-SG 3.56Å; L607-C609 PolarHBondContact O-N 2.65Å
610L93.4Very high91.7Very high76 Ų7654.8 Ų54.840%0.39829%0.293SS..EExtended strand (participates in β ladder)trans-65.4137.2170.5-172.666.9000110.4K601 L602 W603 V613K601-L610 HydrophobicContact CB-CD1 3.63Å; K601-L610 HydrophobicContact CD-CD1 4.05Å; K601-L610 HydrophobicContact CG-CD1 3.93Å; L602-L610 WeakPolarHBondContact O-CD1 3.33Å; W603-L610 HydrophobicContact CD2-CD1 3.85Å; W603-L610 HydrophobicContact CE3-CB 3.73Å; W603-L610 HydrophobicContact CE3-CD1 3.83Å; W603-L610 HydrophobicContact CE3-CG 4.4Å; W603-L610 HydrophobicContact CH2-CD1 3.95Å; W603-L610 HydrophobicContact CZ2-CD1 3.99Å; W603-L610 HydrophobicContact CZ3-CB 3.74Å; W603-L610 HydrophobicContact CZ3-CD1 3.89Å; W603-L610 HydrophobicContact CZ3-CG 4.33Å; L610-V613 HydrophobicContact CD1-CG2 4.15Å; L610-V613 HydrophobicContact CD2-CG2 3.72Å; L610-V613 HydrophobicContact CG-CG2 4.13Å
611T92.8Very high91.6Very high77 Ų7754.8 Ų54.847%0.47229%0.293SS..EExtended strand (participates in β ladder)trans-118.2-38.7-179.858.50000113.3L602L602-T611 PolarHBondContact O-N 2.85Å; L602-T611 PolarHBondContact O-OG1 2.96Å; L602-T611 VanDerWaalsContact O-OG1 3.05Å
612Q93.5Very high91.5Very high53 Ų5357.3 Ų57.325%0.24830%0.304CS..EExtended strand (participates in β ladder)trans-142.4153.3179.9-83.5-76.39.500110.9L602 C647 S648L602-Q612 HydrophobicContact CB-CB 4.09Å; L602-Q612 HydrophobicContact CD1-CB 4.37Å; L602-Q612 HydrophobicContact CD2-CB 4.28Å; L602-Q612 HydrophobicContact CG-CB 4.48Å; L602-Q612 PolarHBondContact N-O 2.81Å; L602-Q612 PolarHBondContact O-N 3.49Å; Q612-C647 PolarHBondContact NE2-O 2.96Å; Q612-S648 VanDerWaalsContact NE2-C 3.3Å; Q612-S648 PolarHBondContact NE2-O 2.88Å
613V95.2Very high91.5Very high63 Ų6360.1 Ų60.138%0.38232%0.317SS..EExtended strand (participates in β ladder)trans-136.8127.1173.7-169.40000108.7C599 L600 K601 L610 T615C599-V613 HydrophobicContact CB-CG1 4.2Å; L600-V613 WeakPolarHBondContact O-CA 3.45Å; K601-V613 HydrophobicContact CG-CG1 4.23Å; K601-V613 HydrophobicContact CG-CG2 4.4Å; L610-V613 HydrophobicContact CD1-CG2 4.15Å; L610-V613 HydrophobicContact CD2-CG2 3.72Å; L610-V613 HydrophobicContact CG-CG2 4.13Å; V613-T615 HydrophobicContact CG1-CG2 3.97Å
614M94.9Very high91.6Very high1 Ų159.8 Ų59.81%0.00532%0.317CS..EExtended strand (participates in β ladder)trans-120.4119.5-170-69.517416900109.8C599 L600 L602 W644C599-M614 CarbonylContact C-O 3.57Å; C599-M614 WeakPolarHBondContact CA-O 3.49Å; C599-M614 VanDerWaalsContact CB-O 3.3Å; C599-M614 WeakPolarHBondContact CB-O 3.42Å; L600-M614 HydrophobicContact CB-CB 4.2Å; L600-M614 PolarHBondContact N-O 2.79Å; L600-M614 PolarHBondContact O-N 3.43Å; L602-M614 HydrophobicContact CD1-CE 4.07Å; L602-M614 HydrophobicContact CD1-CG 4.44Å; L602-M614 HydrophobicContact CD1-SD 3.74Å; L602-M614 HydrophobicContact CD2-CE 4.2Å; M614-W644 HydrophobicContact CB-CD2 4.18Å; M614-W644 HydrophobicContact CB-CE3 3.87Å; M614-W644 HydrophobicContact CB-CH2 3.64Å; M614-W644 HydrophobicContact CB-CZ2 3.97Å; M614-W644 HydrophobicContact CB-CZ3 3.61Å; M614-W644 HydrophobicContact CE-CB 3.68Å; M614-W644 HydrophobicContact CE-CD2 4.47Å; M614-W644 HydrophobicContact CE-CE3 4.42Å; M614-W644 HydrophobicContact CE-CG 4.23Å; M614-W644 HydrophobicContact CG-CD2 4.17Å; M614-W644 HydrophobicContact CG-CE3 3.8Å; M614-W644 HydrophobicContact CG-CH2 4.48Å; M614-W644 HydrophobicContact CG-CZ3 3.99Å; M614-W644 HydrophobicContact SD-CB 3.77Å; M614-W644 HydrophobicContact SD-CD2 3.63Å; M614-W644 HydrophobicContact SD-CE3 3.81Å; M614-W644 HydrophobicContact SD-CG 3.65Å
615T92.9Very high91.8Very high99 Ų9959.2 Ų59.261%0.60731%0.314SS*.  trans-13343-159540000114.6C599 V613C599-T615 HydrophobicContact CB-CG2 3.79Å; V613-T615 HydrophobicContact CG1-CG2 3.97Å
616E93.8Very high92.3Very high92 Ų9259.7 Ų59.743%0.4332%0.317SS..  trans-107.6-12.9-176.9-64.2-84.513400114.1Q618 L642 W644 K651E616-Q618 PolarHBondContact O-NE2 2.91Å; E616-L642 HydrophobicContact CB-CD1 4.06Å; E616-W644 HydrophobicContact CB-CH2 3.51Å; E616-W644 HydrophobicContact CB-CZ2 4.29Å; E616-W644 HydrophobicContact CB-CZ3 4.21Å; E616-W644 HydrophobicContact CG-CH2 3.63Å; E616-W644 HydrophobicContact CG-CZ3 3.82Å; E616-K651 HydrophobicContact CB-CD 3.66Å; E616-K651 HydrophobicContact CG-CB 4.06Å; E616-K651 HydrophobicContact CG-CD 3.72Å; E616-K651 WeakPolarHBondContact OE2-CD 3.29Å; E616-K651 IonicContact OE2-NZ 3.32Å
617H93.2Very high92.7Very high4 Ų452.5 Ų52.52%0.01929%0.286CS..  trans-66.7137.9179.7-87.4-69.8000110.9V621 S635H617-V621 HydrophobicContact CB-CG2 4.38Å; H617-S635 PolarHBondContact NE2-OG 2.87Å
618Q92.8Very high93Very high152 Ų15250 Ų5071%0.7128%0.276SS*.SBendtrans-98.5-9.6177.5-54-56-65.600113.4E616E616-Q618 PolarHBondContact O-NE2 2.91Å
619E93.6Very high93.3Very high55 Ų5554.2 Ų54.226%0.25729%0.292SS..SBendtrans-128.3156.8175.2-73.7-170.7119.500109.5V621 K638 S639E619-V621 PolarHBondContact O-N 2.85Å; E619-K638 WeakPolarHBondContact OE2-CB 3.25Å; E619-S639 WeakPolarHBondContact OE2-CB 3.44Å; E619-S639 PolarHBondContact OE2-N 2.73Å; E619-S639 PolarHBondContact OE2-OG 2.86Å
620P95.1Very high93.5Very high43 Ų4352.3 Ų52.328%0.27928%0.281SS..  trans-46130.8174.1-3439.2000113E596 L598 S637E596-P620 HydrophobicContact CB-CB 4.21Å; E596-P620 HydrophobicContact CB-CG 4.4Å; E596-P620 HydrophobicContact CG-CB 4.12Å; L598-P620 HydrophobicContact CD2-CG 4.32Å; P620-S637 VanDerWaalsContact O-CA 3.3Å; P620-S637 WeakPolarHBondContact O-CA 3.28Å; P620-S637 VanDerWaalsContact O-CB 3.3Å; P620-S637 WeakPolarHBondContact O-CB 3.4Å
621V95.5Very high93.5Very high0 Ų050.7 Ų50.70%028%0.276CS..  trans-66.2139.1173.6-1660000107.7T580 S595 L600 H617 E619T580-V621 VanDerWaalsContact CB-O 3.29Å; T580-V621 WeakPolarHBondContact CB-O 3.44Å; T580-V621 PolarHBondContact OG1-O 3.25Å; S595-V621 PolarHBondContact O-N 3.2Å; L600-V621 HydrophobicContact CD2-CG1 4.08Å; L600-V621 HydrophobicContact CG-CG1 4.24Å; L600-V621 HydrophobicContact CG-CG2 4.43Å; H617-V621 HydrophobicContact CB-CG2 4.38Å; E619-V621 PolarHBondContact O-N 2.85Å
622K93.8Very high93.5Very high75 Ų7547.8 Ų47.833%0.32626%0.257SS..  trans-130.1-20.9-179.7-67.8-64.7174.2-175.90114.1T580 C581 E596 A636T580-K622 HydrophobicContact CG2-CD 4.12Å; C581-K622 WeakPolarHBondContact CB-O 3.37Å; E596-K622 IonicContact OE1-NZ 3.11Å; E596-K622 PolarHBondContact OE1-NZ 2.97Å; K622-A636 PolarHBondContact N-O 2.99Å
623F94.7Very high93.6Very high59 Ų5945.2 Ų45.226%0.25925%0.245SC..EExtended strand (participates in β ladder)trans-142.2149.8173.6-52.3-89000111.3C581 S635 A636 V662 S663 L665C581-F623 VanDerWaalsContact SG-C 3.53Å; F623-S635 CarbonylContact O-C 3.59Å; F623-S635 VanDerWaalsContact O-CA 3.25Å; F623-S635 WeakPolarHBondContact O-CA 3.49Å; F623-A636 HydrophobicContact CB-CB 4.27Å; F623-A636 HydrophobicContact CD2-CB 4.26Å; F623-A636 PolarHBondContact N-O 2.79Å; F623-A636 PolarHBondContact O-N 3.07Å; F623-V662 HydrophobicContact CD2-CB 4.36Å; F623-V662 HydrophobicContact CD2-CG1 3.72Å; F623-V662 HydrophobicContact CE2-CB 4.22Å; F623-V662 HydrophobicContact CE2-CG1 3.85Å; F623-V662 VanDerWaalsContact CE2-O 3.28Å; F623-V662 WeakPolarHBondContact CE2-O 3.31Å; F623-S663 VanDerWaalsContact CE1-O 3.27Å; F623-S663 WeakPolarHBondContact CE1-O 3.49Å; F623-S663 WeakPolarHBondContact CZ-O 2.91Å; F623-L665 HydrophobicContact CB-CB 3.71Å; F623-L665 HydrophobicContact CB-CD2 4.16Å; F623-L665 HydrophobicContact CG-CB 4.37Å
624C95.1Very high93.7Very high13 Ų1342.2 Ų42.29%0.08823%0.227CC..EExtended strand (participates in β ladder)trans-144.8144.1170.459.20000110.6C581 M582 C583 V592 L600 V634C581-C624 VanDerWaalsContact SG-SG 3.61Å; M582-C624 VanDerWaalsContact C-SG 3.55Å; C583-C624 WeakPolarHBondContact CB-O 3.27Å; V592-C624 HydrophobicContact CG1-CB 4.21Å; L600-C624 HydrophobicContact CD2-CB 3.74Å; C624-V634 CarbonylContact C-O 3.58Å; C624-V634 WeakPolarHBondContact CA-O 3.48Å
625A94.6Very high93.7Very high10 Ų1042.2 Ų42.28%0.08323%0.227CC..EExtended strand (participates in β ladder)trans-137.9144.6173.900000109.2V633 V634 V667A625-V633 WeakPolarHBondContact O-CA 3.42Å; A625-V634 PolarHBondContact N-O 2.65Å; A625-V634 PolarHBondContact O-N 3.35Å; A625-V634 VanDerWaalsContact O-O 3.12Å; A625-V667 HydrophobicContact CB-CB 4.48Å; A625-V667 HydrophobicContact CB-CG1 4.05Å
626V94.6Very high93.8Very high19 Ų1937.5 Ų37.512%0.11520%0.198CC..EExtended strand (participates in β ladder)trans-115.5144.3173.571.50000109.1V592 M632 V633 V667V592-V626 HydrophobicContact CG2-CB 4.37Å; V626-M632 WeakPolarHBondContact CG2-O 3.26Å; V626-V633 HydrophobicContact CB-CG2 4.24Å; V626-V633 HydrophobicContact CG2-CG2 3.94Å; V626-V667 WeakPolarHBondContact O-CG1 3.45Å
627N93.4Very high93.8Very high3 Ų333.1 Ų33.12%0.01618%0.177CC..  trans-79.3166.7175.981.3-50.7000111.3D629 G630 S631 M632 V667 E669N627-D629 VanDerWaalsContact C-N 3.31Å; N627-D629 PolarHBondContact ND2-OD1 2.83Å; N627-D629 PolarHBondContact O-N 2.9Å; N627-D629 PolarHBondContact OD1-OD1 2.88Å; N627-G630 PolarHBondContact O-N 2.82Å; N627-S631 PolarHBondContact OD1-N 3.27Å; N627-M632 PolarHBondContact N-O 2.98Å; N627-M632 VanDerWaalsContact N-O 3.09Å; N627-M632 PolarHBondContact OD1-N 2.91Å; N627-M632 PolarHBondContact OD1-O 3.01Å; N627-M632 VanDerWaalsContact OD1-O 3.1Å; N627-V667 HydrophobicContact CB-CG1 4.04Å; N627-V667 HydrophobicContact CB-CG2 4.45Å; N627-E669 PolarHBondContact ND2-O 3.16Å
628V89.9Confident93.6Very high78 Ų7838.3 Ų38.347%0.47320%0.2SC..THydrogen-bonded Turntrans-64.8-30.3-166.8173.20000113.5A586 E669A586-V628 HydrophobicContact CB-CG1 4.12Å; V628-E669 HydrophobicContact CB-CG 3.96Å; V628-E669 HydrophobicContact CG1-CG 4.39Å; V628-E669 HydrophobicContact CG2-CB 4.31Å; V628-E669 HydrophobicContact CG2-CG 3.97Å
629D89.3Confident93.3Very high115 Ų11533.6 Ų33.662%0.61518%0.184SC*.THydrogen-bonded Turntrans-86.5-1.2176.377.81.4000114.6N627 S631N627-D629 VanDerWaalsContact C-N 3.31Å; N627-D629 PolarHBondContact ND2-OD1 2.83Å; N627-D629 PolarHBondContact O-N 2.9Å; N627-D629 PolarHBondContact OD1-OD1 2.88Å; D629-S631 PolarHBondContact O-N 2.9Å; D629-S631 WeakPolarHBondContact OD1-CB 3.3Å; D629-S631 PolarHBondContact OD1-N 2.61Å; D629-S631 PolarHBondContact OD1-OG 3.27Å; D629-S631 PolarHBondContact OD2-OG 2.83Å
630G92Very high93.1Very high11 Ų1132.3 Ų32.311%0.11318%0.178CC..SBendtrans6910.5179.900000115.3M590 N627 V646M590-G630 WeakPolarHBondContact CE-O 3.32Å; N627-G630 PolarHBondContact O-N 2.82Å; G630-V646 WeakPolarHBondContact O-CB 3.35Å; G630-V646 WeakPolarHBondContact O-CG2 3.14Å
631S92.8Very high93Very high42 Ų4230.2 Ų30.229%0.29416%0.164SC..SBendtrans-83.9-21.9-17870.30000114.1N627 D629 V646N627-S631 PolarHBondContact OD1-N 3.27Å; D629-S631 PolarHBondContact O-N 2.9Å; D629-S631 WeakPolarHBondContact OD1-CB 3.3Å; D629-S631 PolarHBondContact OD1-N 2.61Å; D629-S631 PolarHBondContact OD1-OG 3.27Å; D629-S631 PolarHBondContact OD2-OG 2.83Å; S631-V646 PolarHBondContact O-N 3.09Å
632M93.8Very high93Very high16 Ų1630.2 Ų30.28%0.07916%0.164CC..EExtended strand (participates in β ladder)trans-129.3134.9-179.4-169.6-177.2-61.400112.6V626 N627 V634 W644 L652 G671 T688 V689V626-M632 WeakPolarHBondContact CG2-O 3.26Å; N627-M632 PolarHBondContact N-O 2.98Å; N627-M632 VanDerWaalsContact N-O 3.09Å; N627-M632 PolarHBondContact OD1-N 2.91Å; N627-M632 PolarHBondContact OD1-O 3.01Å; N627-M632 VanDerWaalsContact OD1-O 3.1Å; M632-V634 HydrophobicContact CG-CG2 4.45Å; M632-V634 HydrophobicContact SD-CG2 4.15Å; M632-W644 WeakPolarHBondContact CA-O 3.25Å; M632-W644 VanDerWaalsContact CG-O 3.3Å; M632-W644 WeakPolarHBondContact CG-O 3.41Å; M632-L652 HydrophobicContact CE-CD1 3.91Å; M632-G671 WeakPolarHBondContact CE-O 3.45Å; M632-T688 WeakPolarHBondContact SD-CB 3.48Å; M632-T688 HydrophobicContact SD-CG2 3.98Å; M632-V689 HydrophobicContact CE-CG2 4.07Å
633V96Very high93Very high0 Ų026.7 Ų26.70%015%0.149CC..EExtended strand (participates in β ladder)trans-106.8140.1163.3166.90000109V592 L602 A625 V626 W644 V646V592-V633 HydrophobicContact CG1-CG1 4.06Å; V592-V633 HydrophobicContact CG1-CG2 4.28Å; V592-V633 HydrophobicContact CG2-CG2 3.72Å; L602-V633 HydrophobicContact CD2-CG2 4.47Å; A625-V633 WeakPolarHBondContact O-CA 3.42Å; V626-V633 HydrophobicContact CB-CG2 4.24Å; V626-V633 HydrophobicContact CG2-CG2 3.94Å; V633-W644 HydrophobicContact CB-CB 4.37Å; V633-W644 PolarHBondContact N-O 2.99Å; V633-W644 VanDerWaalsContact N-O 3.09Å; V633-W644 PolarHBondContact O-N 2.76Å; V633-V646 HydrophobicContact CB-CG2 4.4Å; V633-V646 HydrophobicContact CG2-CG2 3.75Å
634V95.6Very high93.1Very high0 Ų024 Ų240%014%0.137CC..EExtended strand (participates in β ladder)trans-116.5145.3165.1-167.20000107.9C624 A625 M632 V641 L642 L665 V667 A674 T688C624-V634 CarbonylContact C-O 3.58Å; C624-V634 WeakPolarHBondContact CA-O 3.48Å; A625-V634 PolarHBondContact N-O 2.65Å; A625-V634 PolarHBondContact O-N 3.35Å; A625-V634 VanDerWaalsContact O-O 3.12Å; M632-V634 HydrophobicContact CG-CG2 4.45Å; M632-V634 HydrophobicContact SD-CG2 4.15Å; V634-V641 HydrophobicContact CG1-CG1 3.86Å; V634-L642 CarbonylContact C-O 3.51Å; V634-L642 WeakPolarHBondContact CA-O 3.5Å; V634-L642 WeakPolarHBondContact CG1-O 3.41Å; V634-L665 HydrophobicContact CB-CD2 4.45Å; V634-L665 HydrophobicContact CG1-CD1 4.09Å; V634-L665 HydrophobicContact CG1-CD2 4.21Å; V634-V667 HydrophobicContact CG2-CB 4.13Å; V634-V667 HydrophobicContact CG2-CG2 3.75Å; V634-A674 HydrophobicContact CG1-CB 3.86Å; V634-A674 HydrophobicContact CG2-CB 4.26Å; V634-T688 HydrophobicContact CG2-CG2 4.15Å
635S95.8Very high93Very high0 Ų025.7 Ų25.70%015%0.145CC..EExtended strand (participates in β ladder)trans-147.1149.8-175.658.90000111.1L600 H617 F623 V641 L642 W644 L665L600-S635 WeakPolarHBondContact CD1-OG 3.2Å; H617-S635 PolarHBondContact NE2-OG 2.87Å; F623-S635 CarbonylContact O-C 3.59Å; F623-S635 VanDerWaalsContact O-CA 3.25Å; F623-S635 WeakPolarHBondContact O-CA 3.49Å; S635-V641 CarbonylContact O-C 3.55Å; S635-V641 WeakPolarHBondContact O-CA 3.31Å; S635-V641 WeakPolarHBondContact O-CG1 3.46Å; S635-L642 PolarHBondContact N-O 2.82Å; S635-L642 PolarHBondContact O-N 3.46Å; S635-L642 PolarHBondContact OG-O 2.81Å; S635-W644 PolarHBondContact OG-NE1 2.89Å; S635-L665 VanDerWaalsContact CA-CD2 3.5Å
636A94.5Very high93Very high0 Ų026 Ų260%015%0.146CC..EExtended strand (participates in β ladder)trans-128.9138.3178.100000110.6K622 F623 E640 V641 V662 L665K622-A636 PolarHBondContact N-O 2.99Å; F623-A636 HydrophobicContact CB-CB 4.27Å; F623-A636 HydrophobicContact CD2-CB 4.26Å; F623-A636 PolarHBondContact N-O 2.79Å; F623-A636 PolarHBondContact O-N 3.07Å; A636-E640 WeakPolarHBondContact CA-O 3.43Å; A636-V641 HydrophobicContact CB-CG2 3.89Å; A636-V662 HydrophobicContact CB-CB 4.39Å; A636-V662 HydrophobicContact CB-CG1 3.87Å; A636-V662 HydrophobicContact CB-CG2 4.3Å; A636-L665 HydrophobicContact CB-CD2 4.01Å
637S93.3Very high92.8Very high0 Ų030.1 Ų30.10%017%0.174CC..  trans-91.6-151.9160.566.30000109P620 E640P620-S637 VanDerWaalsContact O-CA 3.3Å; P620-S637 WeakPolarHBondContact O-CA 3.28Å; P620-S637 VanDerWaalsContact O-CB 3.3Å; P620-S637 WeakPolarHBondContact O-CB 3.4Å; S637-E640 PolarHBondContact N-O 2.89Å; S637-E640 PolarHBondContact OG-N 2.87Å; S637-E640 PolarHBondContact OG-O 2.75Å; S637-E640 VanDerWaalsContact OG-O 3.1Å
638K89.8Confident92.8Very high114 Ų11432.6 Ų32.650%0.49619%0.192SC..SBendtrans-74.4-34.6176179.1-170.6174.4-165.80112.4E619 P661 V662E619-K638 WeakPolarHBondContact OE2-CB 3.25Å; K638-P661 HydrophobicContact CG-CB 4.08Å; K638-P661 HydrophobicContact CG-CG 4.36Å; K638-V662 PolarHBondContact O-N 3.39Å; K638-V662 VanDerWaalsContact O-N 3.12Å
639S85.4Confident92.8Very high52 Ų5229.5 Ų29.536%0.36418%0.176SC..SBendtrans-129.8-26.9-175.364.70000115.6E619E619-S639 WeakPolarHBondContact OE2-CB 3.44Å; E619-S639 PolarHBondContact OE2-N 2.73Å; E619-S639 PolarHBondContact OE2-OG 2.86Å
640E90.2Very high92.9Very high28 Ų2830.3 Ų30.313%0.13118%0.176CC..EExtended strand (participates in β ladder)trans-99.7134.3177.5-172.8178.7-155.300110.8A636 S637 L642 K651 S654A636-E640 WeakPolarHBondContact CA-O 3.43Å; S637-E640 PolarHBondContact N-O 2.89Å; S637-E640 PolarHBondContact OG-N 2.87Å; S637-E640 PolarHBondContact OG-O 2.75Å; S637-E640 VanDerWaalsContact OG-O 3.1Å; E640-L642 HydrophobicContact CG-CD2 3.88Å; E640-L642 HydrophobicContact CG-CG 4.12Å; E640-L642 WeakPolarHBondContact OE1-CD2 3.24Å; E640-K651 IonicContact OE1-NZ 2.68Å; E640-K651 PolarHBondContact OE1-NZ 2.89Å; E640-K651 VanDerWaalsContact OE1-NZ 3.17Å; E640-S654 WeakPolarHBondContact CG-OG 3.35Å; E640-S654 WeakPolarHBondContact OE1-CB 3.4Å; E640-S654 PolarHBondContact OE1-OG 3.44Å
641V93.1Very high93Very high0 Ų033 Ų330%019%0.185CC..EExtended strand (participates in β ladder)trans-108.2141.1164.8-175.10000108.4V634 S635 A636 S654 F655 V662 L665V634-V641 HydrophobicContact CG1-CG1 3.86Å; S635-V641 CarbonylContact O-C 3.55Å; S635-V641 WeakPolarHBondContact O-CA 3.31Å; S635-V641 WeakPolarHBondContact O-CG1 3.46Å; A636-V641 HydrophobicContact CB-CG2 3.89Å; V641-S654 CarbonylContact O-C 3.58Å; V641-S654 WeakPolarHBondContact O-CA 3.44Å; V641-F655 HydrophobicContact CB-CB 4.27Å; V641-F655 HydrophobicContact CB-CD2 3.75Å; V641-F655 HydrophobicContact CB-CG 4.48Å; V641-F655 HydrophobicContact CG1-CD2 3.79Å; V641-F655 HydrophobicContact CG1-CE2 4.29Å; V641-F655 PolarHBondContact N-O 2.81Å; V641-F655 VanDerWaalsContact N-O 3.17Å; V641-F655 WeakPolarHBondContact O-CD2 3.38Å; V641-F655 PolarHBondContact O-N 2.81Å; V641-V662 HydrophobicContact CG2-CG2 4.46Å; V641-L665 HydrophobicContact CG1-CD1 3.85Å
642L94.8Very high93Very high0 Ų034.8 Ų34.80%019%0.19CC..EExtended strand (participates in β ladder)trans-129.9136.6-177.6-68.1-171.7000111.7E616 V634 S635 E640 W644 K651E616-L642 HydrophobicContact CB-CD1 4.06Å; V634-L642 CarbonylContact C-O 3.51Å; V634-L642 WeakPolarHBondContact CA-O 3.5Å; V634-L642 WeakPolarHBondContact CG1-O 3.41Å; S635-L642 PolarHBondContact N-O 2.82Å; S635-L642 PolarHBondContact O-N 3.46Å; S635-L642 PolarHBondContact OG-O 2.81Å; E640-L642 HydrophobicContact CG-CD2 3.88Å; E640-L642 HydrophobicContact CG-CG 4.12Å; E640-L642 WeakPolarHBondContact OE1-CD2 3.24Å; L642-W644 HydrophobicContact CB-CZ2 4.22Å; L642-W644 HydrophobicContact CD1-CH2 4.15Å; L642-W644 HydrophobicContact CD1-CZ2 3.48Å; L642-W644 VanDerWaalsContact CD1-CZ2 3.48Å; L642-W644 HydrophobicContact CG-CZ2 4.49Å; L642-K651 HydrophobicContact CD1-CD 4.28Å; L642-K651 HydrophobicContact CD2-CD 3.91Å; L642-K651 HydrophobicContact CD2-CG 4.35Å
643S95.3Very high92.8Very high0 Ų034.8 Ų34.80%019%0.192CC..EExtended strand (participates in β ladder)trans-105.8145.5167.860.50000111.2L652 C653 T688S643-L652 PolarHBondContact O-N 3.15Å; S643-C653 PolarHBondContact N-O 3.28Å; S643-C653 VanDerWaalsContact N-O 3.15Å; S643-C653 WeakPolarHBondContact OG-CB 3.47Å; S643-C653 PolarHBondContact OG-N 3.3Å; S643-T688 WeakPolarHBondContact CB-O 3.3Å; S643-T688 PolarHBondContact OG-O 3.03Å
644W95.5Very high92.6Very high3 Ų336.8 Ų36.81%0.01121%0.206CC..EExtended strand (participates in β ladder)trans-139.7139.1-169.7-54.891.7000111.9L600 M614 E616 M632 V633 S635 L642 Q650 K651L600-W644 HydrophobicContact CD1-CZ2 3.99Å; M614-W644 HydrophobicContact CB-CD2 4.18Å; M614-W644 HydrophobicContact CB-CE3 3.87Å; M614-W644 HydrophobicContact CB-CH2 3.64Å; M614-W644 HydrophobicContact CB-CZ2 3.97Å; M614-W644 HydrophobicContact CB-CZ3 3.61Å; M614-W644 HydrophobicContact CE-CB 3.68Å; M614-W644 HydrophobicContact CE-CD2 4.47Å; M614-W644 HydrophobicContact CE-CE3 4.42Å; M614-W644 HydrophobicContact CE-CG 4.23Å; M614-W644 HydrophobicContact CG-CD2 4.17Å; M614-W644 HydrophobicContact CG-CE3 3.8Å; M614-W644 HydrophobicContact CG-CH2 4.48Å; M614-W644 HydrophobicContact CG-CZ3 3.99Å; M614-W644 HydrophobicContact SD-CB 3.77Å; M614-W644 HydrophobicContact SD-CD2 3.63Å; M614-W644 HydrophobicContact SD-CE3 3.81Å; M614-W644 HydrophobicContact SD-CG 3.65Å; E616-W644 HydrophobicContact CB-CH2 3.51Å; E616-W644 HydrophobicContact CB-CZ2 4.29Å; E616-W644 HydrophobicContact CB-CZ3 4.21Å; E616-W644 HydrophobicContact CG-CH2 3.63Å; E616-W644 HydrophobicContact CG-CZ3 3.82Å; M632-W644 WeakPolarHBondContact CA-O 3.25Å; M632-W644 VanDerWaalsContact CG-O 3.3Å; M632-W644 WeakPolarHBondContact CG-O 3.41Å; V633-W644 HydrophobicContact CB-CB 4.37Å; V633-W644 PolarHBondContact N-O 2.99Å; V633-W644 VanDerWaalsContact N-O 3.09Å; V633-W644 PolarHBondContact O-N 2.76Å; S635-W644 PolarHBondContact OG-NE1 2.89Å; L642-W644 HydrophobicContact CB-CZ2 4.22Å; L642-W644 HydrophobicContact CD1-CH2 4.15Å; L642-W644 HydrophobicContact CD1-CZ2 3.48Å; L642-W644 VanDerWaalsContact CD1-CZ2 3.48Å; L642-W644 HydrophobicContact CG-CZ2 4.49Å; W644-Q650 WeakPolarHBondContact CA-O 3.2Å; W644-K651 HydrophobicContact CE3-CB 3.91Å; W644-K651 HydrophobicContact CH2-CB 4.46Å; W644-K651 HydrophobicContact CZ3-CB 3.81Å
645N94.3Very high92.1Very high48 Ų4837 Ų3726%0.25721%0.206SC..EExtended strand (participates in β ladder)trans-86.1120.1167.4176.5-97.2000110.1C647 S648 G649 Q650 L652N645-C647 PolarHBondContact O-N 3.44Å; N645-C647 PolarHBondContact OD1-N 2.71Å; N645-S648 WeakPolarHBondContact CB-OG 3.28Å; N645-S648 WeakPolarHBondContact OD1-CB 3.38Å; N645-S648 PolarHBondContact OD1-N 3.24Å; N645-S648 PolarHBondContact OD1-OG 3.11Å; N645-G649 WeakPolarHBondContact O-CA 3.44Å; N645-G649 PolarHBondContact O-N 3.17Å; N645-Q650 PolarHBondContact N-O 3.4Å; N645-L652 HydrophobicContact CB-CD1 4.08Å; N645-L652 HydrophobicContact CB-CD2 4.07Å; N645-L652 HydrophobicContact CB-CG 4.1Å
646V93.7Very high91.1Very high17 Ų1745.9 Ų45.910%0.10325%0.248CC..THydrogen-bonded Turntrans-63.3-42.8-174.9169.80000112.3M590 L602 G630 S631 V633 S648M590-V646 HydrophobicContact CE-CG1 3.79Å; M590-V646 HydrophobicContact SD-CG1 3.99Å; L602-V646 HydrophobicContact CD2-CB 4.29Å; L602-V646 HydrophobicContact CD2-CG1 3.68Å; L602-V646 HydrophobicContact CD2-CG2 4.03Å; G630-V646 WeakPolarHBondContact O-CB 3.35Å; G630-V646 WeakPolarHBondContact O-CG2 3.14Å; S631-V646 PolarHBondContact O-N 3.09Å; V633-V646 HydrophobicContact CB-CG2 4.4Å; V633-V646 HydrophobicContact CG2-CG2 3.75Å; V646-S648 PolarHBondContact O-N 2.64Å
647C91.3Very high89.6Confident105 Ų10546.4 Ų46.471%0.70925%0.253SS*.THydrogen-bonded Turntrans-66.2-39.8-175.1-54.80000112.8Q612 N645Q612-C647 PolarHBondContact NE2-O 2.96Å; N645-C647 PolarHBondContact O-N 3.44Å; N645-C647 PolarHBondContact OD1-N 2.71Å
648S92Very high88.9Confident55 Ų5547.4 Ų47.439%0.38526%0.257SS..THydrogen-bonded Turntrans-91.4-22.3-178.962.30000114.2Q612 N645 V646 Q650Q612-S648 VanDerWaalsContact NE2-C 3.3Å; Q612-S648 PolarHBondContact NE2-O 2.88Å; N645-S648 WeakPolarHBondContact CB-OG 3.28Å; N645-S648 WeakPolarHBondContact OD1-CB 3.38Å; N645-S648 PolarHBondContact OD1-N 3.24Å; N645-S648 PolarHBondContact OD1-OG 3.11Å; V646-S648 PolarHBondContact O-N 2.64Å; S648-Q650 PolarHBondContact O-N 3.43Å; S648-Q650 PolarHBondContact OG-N 2.96Å
649G90.2Very high88.6Confident13 Ų1351 Ų5113%0.13427%0.273CS..  trans77.92-171.500000113.9N645N645-G649 WeakPolarHBondContact O-CA 3.44Å; N645-G649 PolarHBondContact O-N 3.17Å
650Q92.4Very high88.7Confident133 Ų13352 Ų5262%0.62127%0.274SS*.  trans-86.6139.7-172.4-64.8-177.4-11.900112.7W644 N645 S648 L652W644-Q650 WeakPolarHBondContact CA-O 3.2Å; N645-Q650 PolarHBondContact N-O 3.4Å; S648-Q650 PolarHBondContact O-N 3.43Å; S648-Q650 PolarHBondContact OG-N 2.96Å; Q650-L652 PolarHBondContact O-N 2.78Å
651K94.1Very high88.8Confident68 Ų6852.5 Ų52.530%0.29628%0.28SS..EExtended strand (participates in β ladder)trans-61.7123.5165.8173.1170.1173.2163.80108.8E616 E640 L642 W644E616-K651 HydrophobicContact CB-CD 3.66Å; E616-K651 HydrophobicContact CG-CB 4.06Å; E616-K651 HydrophobicContact CG-CD 3.72Å; E616-K651 WeakPolarHBondContact OE2-CD 3.29Å; E616-K651 IonicContact OE2-NZ 3.32Å; E640-K651 IonicContact OE1-NZ 2.68Å; E640-K651 PolarHBondContact OE1-NZ 2.89Å; E640-K651 VanDerWaalsContact OE1-NZ 3.17Å; L642-K651 HydrophobicContact CD1-CD 4.28Å; L642-K651 HydrophobicContact CD2-CD 3.91Å; L642-K651 HydrophobicContact CD2-CG 4.35Å; W644-K651 HydrophobicContact CE3-CB 3.91Å; W644-K651 HydrophobicContact CH2-CB 4.46Å; W644-K651 HydrophobicContact CZ3-CB 3.81Å
652L91.9Very high88.8Confident79 Ų7953 Ų5341%0.41428%0.283SS..EExtended strand (participates in β ladder)trans-88.2-51.8176.8-68.5172.7000110.3M632 S643 N645 Q650M632-L652 HydrophobicContact CE-CD1 3.91Å; S643-L652 PolarHBondContact O-N 3.15Å; N645-L652 HydrophobicContact CB-CD1 4.08Å; N645-L652 HydrophobicContact CB-CD2 4.07Å; N645-L652 HydrophobicContact CB-CG 4.1Å; Q650-L652 PolarHBondContact O-N 2.78Å
653C90.6Very high88.7Confident16 Ų1654 Ų5411%0.10829%0.289CS..EExtended strand (participates in β ladder)trans-144163.5-179.9-60.80000111.7S643 F655 T688 V689 G691S643-C653 PolarHBondContact N-O 3.28Å; S643-C653 VanDerWaalsContact N-O 3.15Å; S643-C653 WeakPolarHBondContact OG-CB 3.47Å; S643-C653 PolarHBondContact OG-N 3.3Å; C653-F655 HydrophobicContact CB-CE1 3.99Å; C653-F655 HydrophobicContact CB-CE2 4.47Å; C653-F655 HydrophobicContact CB-CZ 3.73Å; C653-T688 PolarHBondContact SG-O 2.96Å; C653-V689 VanDerWaalsContact SG-C 3.51Å; C653-G691 PolarHBondContact SG-N 3.1Å
654S90.9Very high88.7Confident42 Ų4254.6 Ų54.629%0.29429%0.294SS..EExtended strand (participates in β ladder)trans-123.4150164.9174.80000109.4E640 V641E640-S654 WeakPolarHBondContact CG-OG 3.35Å; E640-S654 WeakPolarHBondContact OE1-CB 3.4Å; E640-S654 PolarHBondContact OE1-OG 3.44Å; V641-S654 CarbonylContact O-C 3.58Å; V641-S654 WeakPolarHBondContact O-CA 3.44Å
655F84.1Confident88.7Confident3 Ų355 Ų551%0.01330%0.296CS..EExtended strand (participates in β ladder)trans-128.6101.9176.5-35.2-86.2000108.6V641 C653 A657 W686V641-F655 HydrophobicContact CB-CB 4.27Å; V641-F655 HydrophobicContact CB-CD2 3.75Å; V641-F655 HydrophobicContact CB-CG 4.48Å; V641-F655 HydrophobicContact CG1-CD2 3.79Å; V641-F655 HydrophobicContact CG1-CE2 4.29Å; V641-F655 PolarHBondContact N-O 2.81Å; V641-F655 VanDerWaalsContact N-O 3.17Å; V641-F655 WeakPolarHBondContact O-CD2 3.38Å; V641-F655 PolarHBondContact O-N 2.81Å; C653-F655 HydrophobicContact CB-CE1 3.99Å; C653-F655 HydrophobicContact CB-CE2 4.47Å; C653-F655 HydrophobicContact CB-CZ 3.73Å; F655-A657 HydrophobicContact CB-CB 4.46Å; F655-A657 PolarHBondContact O-N 3.15Å; F655-A657 VanDerWaalsContact O-N 3.16Å; F655-W686 HydrophobicContact CB-CD2 3.93Å; F655-W686 HydrophobicContact CB-CE3 3.76Å; F655-W686 HydrophobicContact CB-CG 4.47Å; F655-W686 HydrophobicContact CB-CZ3 4.08Å; F655-W686 HydrophobicContact CD1-CB 3.87Å; F655-W686 HydrophobicContact CD1-CD2 4.06Å; F655-W686 AromaticContact CD1-CE3 3.74Å; F655-W686 HydrophobicContact CD1-CE3 3.74Å; F655-W686 HydrophobicContact CD1-CG 4.12Å; F655-W686 HydrophobicContact CE1-CB 3.93Å; F655-W686 HydrophobicContact CG-CB 4.28Å; F655-W686 HydrophobicContact CG-CD2 4.05Å; F655-W686 HydrophobicContact CG-CE3 4.01Å; F655-W686 HydrophobicContact CG-CG 4.15Å; F655-W686 HydrophobicContact CZ-CB 4.44Å
656E75.7Confident88.7Confident188 Ų18854 Ų5488%0.87929%0.292SS*.EExtended strand (participates in β ladder)trans-7398.8164.7-73.6-173.1177.900108.2
657A62.3Low88.7Confident11 Ų1154 Ų549%0.09129%0.292CS..  trans-116.4-49.8-155.200000114F655 Y684 W686F655-A657 HydrophobicContact CB-CB 4.46Å; F655-A657 PolarHBondContact O-N 3.15Å; F655-A657 VanDerWaalsContact O-N 3.16Å; A657-Y684 PolarHBondContact O-OH 2.8Å; A657-W686 HydrophobicContact CB-CH2 3.61Å; A657-W686 HydrophobicContact CB-CZ2 3.22Å
658H79.5Confident88.8Confident20 Ų2049.2 Ų49.29%0.09326%0.26CS..  trans-115.3150.5-161.9-60.5-88.4000112.5D660 V662 S676 D678 Y684H658-D660 VanDerWaalsContact CB-O 3.3Å; H658-D660 WeakPolarHBondContact CB-O 3.49Å; H658-V662 HydrophobicContact CB-CG2 4.49Å; H658-V662 VanDerWaalsContact CD2-CG2 3.42Å; H658-V662 WeakPolarHBondContact CD2-CG2 3.44Å; H658-S676 PolarHBondContact CE1-OG 3.21Å; H658-S676 WeakPolarHBondContact NE2-CB 3.48Å; H658-S676 PolarHBondContact NE2-OG 3.48Å; H658-D678 HydrophobicContact CB-CB 4.26Å; H658-D678 IonicContact CE1-OD2 3.58Å; H658-D678 IonicContact CG-OD2 3.78Å; H658-D678 WeakPolarHBondContact ND1-CB 3.42Å; H658-D678 IonicContact ND1-OD2 2.74Å; H658-D678 PolarHBondContact ND1-OD2 3.06Å; H658-Y684 AromaticContact CE1-CD2 3.29Å; H658-Y684 WeakPolarHBondContact CE1-CD2 3.44Å; H658-Y684 AromaticContact CE1-CE2 3.29Å; H658-Y684 WeakPolarHBondContact CE1-CE2 3.41Å; H658-Y684 AromaticContact ND1-CD2 3.74Å; H658-Y684 AromaticContact ND1-CE2 3.21Å; H658-Y684 WeakPolarHBondContact ND1-CE2 3.27Å
659K83.6Confident88.6Confident189 Ų18951.8 Ų51.882%0.82227%0.265SS*.SBendtrans-98.4-35.3172.3-69.5-176177.1-1790112.1
660D88.3Confident88.5Confident75 Ų7554.8 Ų54.840%0.40128%0.278SS..SBendtrans-101.2162.3175.2-53.8-72.5000108.2H658 D678 E679H658-D660 VanDerWaalsContact CB-O 3.3Å; H658-D660 WeakPolarHBondContact CB-O 3.49Å; D660-D678 HydrophobicContact CB-CB 4.25Å; D660-E679 HydrophobicContact CB-CB 4.49Å
661P91.3Very high88.4Confident37 Ų3748.5 Ų48.524%0.2425%0.249CC..PPolyproline II helixtrans-57.9139.8-176.8-25.735.9000113K638 S663 D678 E679K638-P661 HydrophobicContact CG-CB 4.08Å; K638-P661 HydrophobicContact CG-CG 4.36Å; P661-S663 PolarHBondContact O-N 2.59Å; P661-D678 CarbonylContact O-C 3.56Å; P661-D678 WeakPolarHBondContact O-CA 3.2Å; P661-D678 VanDerWaalsContact O-CB 3.29Å; P661-D678 WeakPolarHBondContact O-CB 3.22Å; P661-E679 HydrophobicContact CB-CG 4.23Å; P661-E679 WeakPolarHBondContact CD-OE2 3.33Å; P661-E679 HydrophobicContact CG-CG 4.48Å; P661-E679 WeakPolarHBondContact CG-OE2 3.32Å; P661-E679 PolarHBondContact O-N 2.97Å
662V93.5Very high88.2Confident11 Ų1148.7 Ų48.77%0.06725%0.25CS..EExtended strand (participates in β ladder)trans-56.8135165.9-1800000109.5F623 A636 K638 V641 H658 S677F623-V662 HydrophobicContact CD2-CB 4.36Å; F623-V662 HydrophobicContact CD2-CG1 3.72Å; F623-V662 HydrophobicContact CE2-CB 4.22Å; F623-V662 HydrophobicContact CE2-CG1 3.85Å; F623-V662 VanDerWaalsContact CE2-O 3.28Å; F623-V662 WeakPolarHBondContact CE2-O 3.31Å; A636-V662 HydrophobicContact CB-CB 4.39Å; A636-V662 HydrophobicContact CB-CG1 3.87Å; A636-V662 HydrophobicContact CB-CG2 4.3Å; K638-V662 PolarHBondContact O-N 3.39Å; K638-V662 VanDerWaalsContact O-N 3.12Å; V641-V662 HydrophobicContact CG2-CG2 4.46Å; H658-V662 HydrophobicContact CB-CG2 4.49Å; H658-V662 VanDerWaalsContact CD2-CG2 3.42Å; H658-V662 WeakPolarHBondContact CD2-CG2 3.44Å; V662-S677 CarbonylContact C-O 3.59Å; V662-S677 VanDerWaalsContact CA-O 3.29Å; V662-S677 WeakPolarHBondContact CA-O 3.39Å
663S93.4Very high88.1Confident20 Ų2045.2 Ų45.214%0.1423%0.232CC..EExtended strand (participates in β ladder)trans-115.4-18.9179.167.90000114.2F623 P661 S677 V703F623-S663 VanDerWaalsContact CE1-O 3.27Å; F623-S663 WeakPolarHBondContact CE1-O 3.49Å; F623-S663 WeakPolarHBondContact CZ-O 2.91Å; P661-S663 PolarHBondContact O-N 2.59Å; S663-S677 PolarHBondContact N-O 3.11Å; S663-S677 PolarHBondContact OG-O 2.8Å; S663-S677 PolarHBondContact OG-OG 3.17Å; S663-V703 WeakPolarHBondContact CB-O 3.44Å; S663-V703 PolarHBondContact OG-O 3.05Å
664S94.1Very high88.3Confident13 Ų1344.4 Ų44.49%0.09123%0.227CC..EExtended strand (participates in β ladder)trans-162.9157177.1-154.50000111.9S676 S677 I706S664-S676 WeakPolarHBondContact O-CA 3.14Å; S664-S677 WeakPolarHBondContact CB-OG 3.41Å; S664-S677 PolarHBondContact N-OG 2.95Å; S664-S677 PolarHBondContact O-N 3.36Å; S664-S677 VanDerWaalsContact O-N 3.08Å; S664-I706 PolarHBondContact OG-N 2.84Å; S664-I706 VanDerWaalsContact OG-N 3.07Å
665L95.3Very high88.5Confident12 Ų1242.5 Ų42.56%0.06321%0.213CC..EExtended strand (participates in β ladder)trans-150.1132.4-179-179.674.2000110.7F623 V634 S635 A636 V641 L675F623-L665 HydrophobicContact CB-CB 3.71Å; F623-L665 HydrophobicContact CB-CD2 4.16Å; F623-L665 HydrophobicContact CG-CB 4.37Å; V634-L665 HydrophobicContact CB-CD2 4.45Å; V634-L665 HydrophobicContact CG1-CD1 4.09Å; V634-L665 HydrophobicContact CG1-CD2 4.21Å; S635-L665 VanDerWaalsContact CA-CD2 3.5Å; A636-L665 HydrophobicContact CB-CD2 4.01Å; V641-L665 HydrophobicContact CG1-CD1 3.85Å; L665-L675 WeakPolarHBondContact CA-O 3.47Å
666V94.8Very high89Confident27 Ų2742.3 Ų42.316%0.16421%0.212CC..EExtended strand (participates in β ladder)trans-142.8168.2172.1-61.40000111A674 L675 I706 T708V666-A674 WeakPolarHBondContact O-CA 3.37Å; V666-L675 HydrophobicContact CG2-CB 3.74Å; V666-L675 HydrophobicContact CG2-CD1 4.2Å; V666-L675 PolarHBondContact N-O 3Å; V666-L675 PolarHBondContact O-N 3.26Å; V666-I706 HydrophobicContact CG1-CB 4.33Å; V666-I706 HydrophobicContact CG1-CG2 4.44Å; V666-I706 HydrophobicContact CG2-CB 4.28Å; V666-I706 HydrophobicContact CG2-CG2 3.72Å; V666-T708 HydrophobicContact CG2-CG2 3.77Å
667V93.7Very high89.9Confident18 Ų1833.4 Ų33.411%0.10917%0.171CC..EExtended strand (participates in β ladder)trans-137.6149.4-178.368.70000111.5A625 V626 N627 V634 V673A625-V667 HydrophobicContact CB-CB 4.48Å; A625-V667 HydrophobicContact CB-CG1 4.05Å; V626-V667 WeakPolarHBondContact O-CG1 3.45Å; N627-V667 HydrophobicContact CB-CG1 4.04Å; N627-V667 HydrophobicContact CB-CG2 4.45Å; V634-V667 HydrophobicContact CG2-CB 4.13Å; V634-V667 HydrophobicContact CG2-CG2 3.75Å; V667-V673 CarbonylContact C-O 3.53Å; V667-V673 WeakPolarHBondContact CA-O 3.41Å; V667-V673 WeakPolarHBondContact CG2-O 3.26Å
668S92.5Very high91.3Very high4 Ų432.9 Ų32.93%0.02817%0.166CC..  trans-68.7158.8175.962.20000112.9D670 G671 K672 V673S668-D670 VanDerWaalsContact C-N 3.32Å; S668-D670 PolarHBondContact O-N 2.81Å; S668-D670 PolarHBondContact OG-OD1 2.89Å; S668-G671 WeakPolarHBondContact O-CA 3.43Å; S668-G671 PolarHBondContact O-N 3.12Å; S668-K672 PolarHBondContact OG-N 2.79Å; S668-V673 PolarHBondContact N-O 2.79Å; S668-V673 PolarHBondContact OG-N 3.14Å; S668-V673 PolarHBondContact OG-O 2.85Å
669E89.5Confident91.9Very high108 Ų10837.6 Ų37.651%0.50519%0.189SC..THydrogen-bonded Turntrans-50.5-50.7175.6-172.7-179.9166.500112.2N627 V628 G671 P710N627-E669 PolarHBondContact ND2-O 3.16Å; V628-E669 HydrophobicContact CB-CG 3.96Å; V628-E669 HydrophobicContact CG1-CG 4.39Å; V628-E669 HydrophobicContact CG2-CB 4.31Å; V628-E669 HydrophobicContact CG2-CG 3.97Å; E669-G671 PolarHBondContact O-N 3.05Å; E669-P710 HydrophobicContact CB-CB 3.75Å; E669-P710 WeakPolarHBondContact CB-O 3.36Å; E669-P710 HydrophobicContact CG-CB 4.3Å; E669-P710 PolarHBondContact N-O 3.07Å
670D87.5Confident92.2Very high77 Ų7730 Ų3041%0.41216%0.164SC..THydrogen-bonded Turntrans-76.33-179.581.4-23.9000114.1S668 K672S668-D670 VanDerWaalsContact C-N 3.32Å; S668-D670 PolarHBondContact O-N 2.81Å; S668-D670 PolarHBondContact OG-OD1 2.89Å; D670-K672 PolarHBondContact O-N 2.86Å; D670-K672 VanDerWaalsContact O-N 3.08Å; D670-K672 PolarHBondContact OD1-N 3.27Å; D670-K672 VanDerWaalsContact OD2-CD 3.3Å; D670-K672 WeakPolarHBondContact OD2-CD 3.33Å; D670-K672 WeakPolarHBondContact OD2-CE 3.47Å; D670-K672 VanDerWaalsContact OD2-CG 3.27Å; D670-K672 WeakPolarHBondContact OD2-CG 3.46Å; D670-K672 IonicContact OD2-NZ 3.89Å; D670-K672 PolarHBondContact OD2-NZ 2.96Å
671G89.9Confident92.3Very high1 Ų126.5 Ų26.51%0.0115%0.145CC..SBendtrans67.3-1.2-179.800000115.4M632 S668 E669 T688M632-G671 WeakPolarHBondContact CE-O 3.45Å; S668-G671 WeakPolarHBondContact O-CA 3.43Å; S668-G671 PolarHBondContact O-N 3.12Å; E669-G671 PolarHBondContact O-N 3.05Å; G671-T688 WeakPolarHBondContact O-CB 3.4Å; G671-T688 WeakPolarHBondContact O-CG2 3.28Å; G671-T688 PolarHBondContact O-OG1 3.11Å
672K89Confident92.4Very high72 Ų7226.4 Ų26.431%0.31314%0.14SC..SBendtrans-82-20.7-170.4-63.1-167.4-160.993.30114.8S668 D670 H687 T688 L736S668-K672 PolarHBondContact OG-N 2.79Å; D670-K672 PolarHBondContact O-N 2.86Å; D670-K672 VanDerWaalsContact O-N 3.08Å; D670-K672 PolarHBondContact OD1-N 3.27Å; D670-K672 VanDerWaalsContact OD2-CD 3.3Å; D670-K672 WeakPolarHBondContact OD2-CD 3.33Å; D670-K672 WeakPolarHBondContact OD2-CE 3.47Å; D670-K672 VanDerWaalsContact OD2-CG 3.27Å; D670-K672 WeakPolarHBondContact OD2-CG 3.46Å; D670-K672 IonicContact OD2-NZ 3.89Å; D670-K672 PolarHBondContact OD2-NZ 2.96Å; K672-H687 WeakPolarHBondContact O-CA 3.24Å; K672-H687 PolarHBondContact O-ND1 3.03Å; K672-T688 VanDerWaalsContact C-OG1 3.29Å; K672-T688 VanDerWaalsContact CA-OG1 3.28Å; K672-T688 WeakPolarHBondContact CA-OG1 3.4Å; K672-T688 PolarHBondContact O-N 3.03Å; K672-T688 PolarHBondContact O-OG1 2.81Å; K672-L736 HydrophobicContact CB-CD1 4.28Å; K672-L736 HydrophobicContact CD-CB 3.92Å; K672-L736 HydrophobicContact CD-CD1 3.97Å; K672-L736 HydrophobicContact CD-CG 4.45Å
673V91.7Very high92.4Very high5 Ų525.9 Ų25.93%0.0314%0.137CC..EExtended strand (participates in β ladder)trans-121.4126.4-179.2-177.80000109.8V667 S668 A685 W686 I694 L730V667-V673 CarbonylContact C-O 3.53Å; V667-V673 WeakPolarHBondContact CA-O 3.41Å; V667-V673 WeakPolarHBondContact CG2-O 3.26Å; S668-V673 PolarHBondContact N-O 2.79Å; S668-V673 PolarHBondContact OG-N 3.14Å; S668-V673 PolarHBondContact OG-O 2.85Å; V673-A685 HydrophobicContact CG1-CB 4.19Å; V673-W686 VanDerWaalsContact CA-O 3.31Å; V673-W686 WeakPolarHBondContact CA-O 3.19Å; V673-I694 HydrophobicContact CG1-CD1 4.22Å; V673-I694 HydrophobicContact CG2-CD1 3.87Å; V673-L730 HydrophobicContact CG1-CD2 3.89Å; V673-L730 HydrophobicContact CG2-CD2 4.41Å
674A93.5Very high92.4Very high0 Ų025.1 Ų25.10%013%0.131CC..EExtended strand (participates in β ladder)trans-105.3143.5163.700000109.8V634 V666 A685 W686 T688V634-A674 HydrophobicContact CG1-CB 3.86Å; V634-A674 HydrophobicContact CG2-CB 4.26Å; V666-A674 WeakPolarHBondContact O-CA 3.37Å; A674-A685 CarbonylContact O-C 3.56Å; A674-A685 WeakPolarHBondContact O-CA 3.26Å; A674-W686 HydrophobicContact CB-CB 4.38Å; A674-W686 PolarHBondContact N-O 3.04Å; A674-W686 PolarHBondContact O-N 3.36Å; A674-T688 HydrophobicContact CB-CG2 3.77Å
675L94.8Very high92.3Very high1 Ų124.5 Ų24.51%0.00513%0.127CC..EExtended strand (participates in β ladder)trans-115.8127.9172.7-70.3158.8000109.1L75 L665 V666 L683 Y684 A685 I706 T708 C712 I715L75-L675 HydrophobicContact CD2-CD2 4.24Å; L665-L675 WeakPolarHBondContact CA-O 3.47Å; V666-L675 HydrophobicContact CG2-CB 3.74Å; V666-L675 HydrophobicContact CG2-CD1 4.2Å; V666-L675 PolarHBondContact N-O 3Å; V666-L675 PolarHBondContact O-N 3.26Å; L675-L683 HydrophobicContact CB-CD1 4.46Å; L675-L683 HydrophobicContact CD2-CD1 4.45Å; L675-Y684 VanDerWaalsContact CA-O 3.27Å; L675-Y684 WeakPolarHBondContact CA-O 3.41Å; L675-A685 HydrophobicContact CD2-CB 3.78Å; L675-I706 HydrophobicContact CB-CD1 4.45Å; L675-T708 HydrophobicContact CD1-CG2 3.85Å; L675-C712 HydrophobicContact CD1-CB 4.26Å; L675-I715 HydrophobicContact CD1-CD1 3.62Å; L675-I715 HydrophobicContact CD1-CG1 3.81Å; L675-I715 HydrophobicContact CD1-CG2 4.29Å; L675-I715 HydrophobicContact CD2-CD1 4Å
676S95.1Very high92.1Very high0 Ų024.6 Ų24.60%013%0.126CC..EExtended strand (participates in β ladder)trans-131.8147.3176.1650000111.4H658 S664 L683 Y684 W686H658-S676 PolarHBondContact CE1-OG 3.21Å; H658-S676 WeakPolarHBondContact NE2-CB 3.48Å; H658-S676 PolarHBondContact NE2-OG 3.48Å; S664-S676 WeakPolarHBondContact O-CA 3.14Å; S676-L683 WeakPolarHBondContact O-CA 3.09Å; S676-Y684 PolarHBondContact N-O 3.31Å; S676-Y684 VanDerWaalsContact N-O 3.08Å; S676-Y684 PolarHBondContact O-N 3.29Å; S676-W686 PolarHBondContact OG-NE1 3.38Å
677S94.9Very high91.9Very high0 Ų024.4 Ų24.40%012%0.124CC..EExtended strand (participates in β ladder)trans-124.5157.6177.861.50000112.9V662 S663 S664 W682 V703V662-S677 CarbonylContact C-O 3.59Å; V662-S677 VanDerWaalsContact CA-O 3.29Å; V662-S677 WeakPolarHBondContact CA-O 3.39Å; S663-S677 PolarHBondContact N-O 3.11Å; S663-S677 PolarHBondContact OG-O 2.8Å; S663-S677 PolarHBondContact OG-OG 3.17Å; S664-S677 WeakPolarHBondContact CB-OG 3.41Å; S664-S677 PolarHBondContact N-OG 2.95Å; S664-S677 PolarHBondContact O-N 3.36Å; S664-S677 VanDerWaalsContact O-N 3.08Å; S677-W682 CarbonylContact C-O 3.55Å; S677-W682 WeakPolarHBondContact CA-O 3.28Å; S677-W682 WeakPolarHBondContact CB-O 3.14Å; S677-V703 WeakPolarHBondContact OG-CG1 3.36Å
678D92.3Very high91.8Very high0 Ų023.6 Ų23.60%012%0.118CC..EExtended strand (participates in β ladder)trans-121164.417254.649.4000114.7H658 D660 P661 G680 G681 W682 Y684H658-D678 HydrophobicContact CB-CB 4.26Å; H658-D678 IonicContact CE1-OD2 3.58Å; H658-D678 IonicContact CG-OD2 3.78Å; H658-D678 WeakPolarHBondContact ND1-CB 3.42Å; H658-D678 IonicContact ND1-OD2 2.74Å; H658-D678 PolarHBondContact ND1-OD2 3.06Å; D660-D678 HydrophobicContact CB-CB 4.25Å; P661-D678 CarbonylContact O-C 3.56Å; P661-D678 WeakPolarHBondContact O-CA 3.2Å; P661-D678 VanDerWaalsContact O-CB 3.29Å; P661-D678 WeakPolarHBondContact O-CB 3.22Å; D678-G680 PolarHBondContact O-N 3.23Å; D678-G680 VanDerWaalsContact OD1-C 3.3Å; D678-G680 VanDerWaalsContact OD1-CA 3.28Å; D678-G680 WeakPolarHBondContact OD1-CA 3.34Å; D678-G680 PolarHBondContact OD1-N 2.88Å; D678-G680 VanDerWaalsContact OD1-N 3.17Å; D678-G681 PolarHBondContact O-N 2.83Å; D678-G681 PolarHBondContact OD1-N 2.67Å; D678-W682 PolarHBondContact N-O 2.99Å; D678-W682 WeakPolarHBondContact OD1-CB 3.45Å; D678-W682 PolarHBondContact OD1-N 3.02Å; D678-Y684 WeakPolarHBondContact OD2-CE2 3.2Å; D678-Y684 PolarHBondContact OD2-OH 3.1Å
679E90.6Very high91.5Very high120 Ų12027.4 Ų27.456%0.56114%0.141SC*.THydrogen-bonded Turntrans-59.7-21.7171.9-63.2-169.7140.500113D660 P661 G681 P702D660-E679 HydrophobicContact CB-CB 4.49Å; P661-E679 HydrophobicContact CB-CG 4.23Å; P661-E679 WeakPolarHBondContact CD-OE2 3.33Å; P661-E679 HydrophobicContact CG-CG 4.48Å; P661-E679 WeakPolarHBondContact CG-OE2 3.32Å; P661-E679 PolarHBondContact O-N 2.97Å; E679-G681 PolarHBondContact O-N 3.23Å; E679-P702 WeakPolarHBondContact O-CB 3.35Å; E679-P702 WeakPolarHBondContact O-CG 3.43Å
680G89.9Confident91.3Very high30 Ų3026.2 Ų26.231%0.30914%0.141SC..THydrogen-bonded Turntrans-73.10.8170.900000114.1D678 W682 N698D678-G680 PolarHBondContact O-N 3.23Å; D678-G680 VanDerWaalsContact OD1-C 3.3Å; D678-G680 VanDerWaalsContact OD1-CA 3.28Å; D678-G680 WeakPolarHBondContact OD1-CA 3.34Å; D678-G680 PolarHBondContact OD1-N 2.88Å; D678-G680 VanDerWaalsContact OD1-N 3.17Å; G680-W682 VanDerWaalsContact C-N 3.32Å; G680-W682 PolarHBondContact O-N 2.64Å; G680-N698 PolarHBondContact O-ND2 2.93Å
681G90.9Very high91.2Very high0 Ų024 Ų240%014%0.137CC..SBendtrans79.77.6177.400000114.3D678 E679 N698 A699 L701D678-G681 PolarHBondContact O-N 2.83Å; D678-G681 PolarHBondContact OD1-N 2.67Å; E679-G681 PolarHBondContact O-N 3.23Å; G681-N698 CarbonylContact O-C 3.54Å; G681-N698 WeakPolarHBondContact O-CA 3.43Å; G681-A699 PolarHBondContact O-N 2.62Å; G681-L701 WeakPolarHBondContact CA-O 3.33Å
682W92.9Very high91Very high35 Ų3525.5 Ų25.513%0.13315%0.147CC..EExtended strand (participates in β ladder)trans-79.8143.9174.7-66.187.1000111.4I28 R31 L35 S677 D678 G680 Y684 C696 F697 N698I28-W682 HydrophobicContact CB-CH2 4.18Å; I28-W682 HydrophobicContact CG1-CH2 4.05Å; I28-W682 HydrophobicContact CG1-CZ2 4.17Å; I28-W682 HydrophobicContact CG2-CH2 3.93Å; I28-W682 HydrophobicContact CG2-CZ3 4.31Å; R31-W682 HydrophobicContact CB-CH2 4.05Å; R31-W682 HydrophobicContact CG-CH2 4.31Å; R31-W682 VanDerWaalsContact NH1-CE2 3.25Å; R31-W682 VanDerWaalsContact NH1-CE3 3.27Å; L35-W682 HydrophobicContact CD1-CZ3 4.45Å; S677-W682 CarbonylContact C-O 3.55Å; S677-W682 WeakPolarHBondContact CA-O 3.28Å; S677-W682 WeakPolarHBondContact CB-O 3.14Å; D678-W682 PolarHBondContact N-O 2.99Å; D678-W682 WeakPolarHBondContact OD1-CB 3.45Å; D678-W682 PolarHBondContact OD1-N 3.02Å; G680-W682 VanDerWaalsContact C-N 3.32Å; G680-W682 PolarHBondContact O-N 2.64Å; W682-Y684 HydrophobicContact CB-CD2 4.19Å; W682-Y684 HydrophobicContact CB-CE2 3.33Å; W682-Y684 HydrophobicContact CG-CE2 4.31Å; W682-C696 HydrophobicContact CE3-CB 4.42Å; W682-F697 CarbonylContact C-O 3.57Å; W682-F697 VanDerWaalsContact CA-O 3.32Å; W682-F697 WeakPolarHBondContact CA-O 3.49Å; W682-N698 HydrophobicContact CD2-CB 3.86Å; W682-N698 HydrophobicContact CE3-CB 3.92Å; W682-N698 HydrophobicContact CG-CB 4.38Å; W682-N698 HydrophobicContact CH2-CB 4.39Å; W682-N698 HydrophobicContact CZ2-CB 4.35Å; W682-N698 HydrophobicContact CZ3-CB 4.18Å; W682-N698 PolarHBondContact N-ND2 2.85Å; W682-N698 PolarHBondContact NE1-ND2 2.87Å; W682-N698 VanDerWaalsContact NE1-ND2 3.17Å
683L94Very high90.9Very high0 Ų025.2 Ų25.20%015%0.154CC..EExtended strand (participates in β ladder)trans-118139.7167.2177.471.9000108L75 L675 S676 C696 F697 I706 I715 L717 L728L75-L683 HydrophobicContact CD1-CB 4.48Å; L75-L683 HydrophobicContact CD1-CD2 3.91Å; L75-L683 HydrophobicContact CD1-CG 3.94Å; L75-L683 HydrophobicContact CD2-CD2 4Å; L675-L683 HydrophobicContact CB-CD1 4.46Å; L675-L683 HydrophobicContact CD2-CD1 4.45Å; S676-L683 WeakPolarHBondContact O-CA 3.09Å; L683-C696 CarbonylContact O-C 3.57Å; L683-C696 VanDerWaalsContact O-CA 3.24Å; L683-C696 WeakPolarHBondContact O-CA 3.31Å; L683-F697 PolarHBondContact N-O 2.83Å; L683-F697 PolarHBondContact O-N 2.92Å; L683-I706 HydrophobicContact CD1-CD1 3.67Å; L683-I706 HydrophobicContact CD1-CG1 4.14Å; L683-I715 HydrophobicContact CD2-CG2 4.03Å; L683-L717 HydrophobicContact CD1-CD2 4.19Å; L683-L717 HydrophobicContact CD2-CD1 4.32Å; L683-L717 HydrophobicContact CD2-CD2 4.23Å; L683-L728 HydrophobicContact CD2-CD1 4.46Å; L683-L728 HydrophobicContact CD2-CD2 4.39Å
684Y92.6Very high90.8Very high4 Ų426.6 Ų26.62%0.01616%0.161CC..EExtended strand (participates in β ladder)trans-133143.9179.6-54.2-106.9000110.3R31 A657 H658 L675 S676 D678 W682 W686 A695 C696R31-Y684 PolarHBondContact NH1-OH 3.39Å; R31-Y684 VanDerWaalsContact NH2-CE1 3.32Å; R31-Y684 PolarHBondContact NH2-OH 2.96Å; A657-Y684 PolarHBondContact O-OH 2.8Å; H658-Y684 AromaticContact CE1-CD2 3.29Å; H658-Y684 WeakPolarHBondContact CE1-CD2 3.44Å; H658-Y684 AromaticContact CE1-CE2 3.29Å; H658-Y684 WeakPolarHBondContact CE1-CE2 3.41Å; H658-Y684 AromaticContact ND1-CD2 3.74Å; H658-Y684 AromaticContact ND1-CE2 3.21Å; H658-Y684 WeakPolarHBondContact ND1-CE2 3.27Å; L675-Y684 VanDerWaalsContact CA-O 3.27Å; L675-Y684 WeakPolarHBondContact CA-O 3.41Å; S676-Y684 PolarHBondContact N-O 3.31Å; S676-Y684 VanDerWaalsContact N-O 3.08Å; S676-Y684 PolarHBondContact O-N 3.29Å; D678-Y684 WeakPolarHBondContact OD2-CE2 3.2Å; D678-Y684 PolarHBondContact OD2-OH 3.1Å; W682-Y684 HydrophobicContact CB-CD2 4.19Å; W682-Y684 HydrophobicContact CB-CE2 3.33Å; W682-Y684 HydrophobicContact CG-CE2 4.31Å; Y684-W686 VanDerWaalsContact CB-CE2 3.48Å; Y684-W686 VanDerWaalsContact CB-CZ2 3.43Å; Y684-W686 HydrophobicContact CD1-CH2 4.03Å; Y684-W686 AromaticContact CD1-CZ2 3.56Å; Y684-W686 HydrophobicContact CD1-CZ2 3.56Å; Y684-W686 HydrophobicContact CD2-CZ2 4.37Å; Y684-W686 HydrophobicContact CE1-CZ2 4.37Å; Y684-W686 HydrophobicContact CG-CH2 4.46Å; Y684-W686 AromaticContact CG-CZ2 3.56Å; Y684-W686 HydrophobicContact CG-CZ2 3.56Å; Y684-A695 WeakPolarHBondContact CA-O 3.46Å; Y684-C696 HydrophobicContact CD1-CB 3.63Å; Y684-C696 HydrophobicContact CE1-CB 4.06Å; Y684-C696 HydrophobicContact CG-CB 4.25Å
685A92.7Very high90.6Very high0 Ų027 Ų270%017%0.165CC..EExtended strand (participates in β ladder)trans-106.3132.4166.600000109.4V673 A674 L675 I694 A695 L730V673-A685 HydrophobicContact CG1-CB 4.19Å; A674-A685 CarbonylContact O-C 3.56Å; A674-A685 WeakPolarHBondContact O-CA 3.26Å; L675-A685 HydrophobicContact CD2-CB 3.78Å; A685-I694 HydrophobicContact CB-CB 4Å; A685-I694 HydrophobicContact CB-CG2 4.38Å; A685-I694 WeakPolarHBondContact O-CB 3.24Å; A685-I694 PolarHBondContact O-N 2.89Å; A685-A695 HydrophobicContact CB-CB 4.44Å; A685-A695 PolarHBondContact N-O 2.95Å; A685-A695 PolarHBondContact O-N 2.83Å; A685-L730 HydrophobicContact CB-CD1 3.98Å; A685-L730 HydrophobicContact CB-CD2 4.14Å
686W91.9Very high90.4Very high15 Ų1527.8 Ų27.86%0.05717%0.17CC..EExtended strand (participates in β ladder)trans-121.9137.7-176-55.9100.1000111.2F655 A657 V673 A674 S676 Y684 T688 S692F655-W686 HydrophobicContact CB-CD2 3.93Å; F655-W686 HydrophobicContact CB-CE3 3.76Å; F655-W686 HydrophobicContact CB-CG 4.47Å; F655-W686 HydrophobicContact CB-CZ3 4.08Å; F655-W686 HydrophobicContact CD1-CB 3.87Å; F655-W686 HydrophobicContact CD1-CD2 4.06Å; F655-W686 AromaticContact CD1-CE3 3.74Å; F655-W686 HydrophobicContact CD1-CE3 3.74Å; F655-W686 HydrophobicContact CD1-CG 4.12Å; F655-W686 HydrophobicContact CE1-CB 3.93Å; F655-W686 HydrophobicContact CG-CB 4.28Å; F655-W686 HydrophobicContact CG-CD2 4.05Å; F655-W686 HydrophobicContact CG-CE3 4.01Å; F655-W686 HydrophobicContact CG-CG 4.15Å; F655-W686 HydrophobicContact CZ-CB 4.44Å; A657-W686 HydrophobicContact CB-CH2 3.61Å; A657-W686 HydrophobicContact CB-CZ2 3.22Å; V673-W686 VanDerWaalsContact CA-O 3.31Å; V673-W686 WeakPolarHBondContact CA-O 3.19Å; A674-W686 HydrophobicContact CB-CB 4.38Å; A674-W686 PolarHBondContact N-O 3.04Å; A674-W686 PolarHBondContact O-N 3.36Å; S676-W686 PolarHBondContact OG-NE1 3.38Å; Y684-W686 VanDerWaalsContact CB-CE2 3.48Å; Y684-W686 VanDerWaalsContact CB-CZ2 3.43Å; Y684-W686 HydrophobicContact CD1-CH2 4.03Å; Y684-W686 AromaticContact CD1-CZ2 3.56Å; Y684-W686 HydrophobicContact CD1-CZ2 3.56Å; Y684-W686 HydrophobicContact CD2-CZ2 4.37Å; Y684-W686 HydrophobicContact CE1-CZ2 4.37Å; Y684-W686 HydrophobicContact CG-CH2 4.46Å; Y684-W686 AromaticContact CG-CZ2 3.56Å; Y684-W686 HydrophobicContact CG-CZ2 3.56Å; W686-T688 PolarHBondContact O-N 3.3Å; W686-S692 WeakPolarHBondContact CA-O 3.21Å
687H90.7Very high90.3Very high23 Ų2327.8 Ų27.811%0.10617%0.17CC..EExtended strand (participates in β ladder)trans-85.1105.2172.2-172.110.6000110K672 V689 V690 G691 S692 I694 L736K672-H687 WeakPolarHBondContact O-CA 3.24Å; K672-H687 PolarHBondContact O-ND1 3.03Å; H687-V689 PolarHBondContact O-N 2.96Å; H687-V689 VanDerWaalsContact O-N 3.13Å; H687-V690 HydrophobicContact CB-CB 4.48Å; H687-V690 WeakPolarHBondContact CD2-CG2 3.43Å; H687-V690 WeakPolarHBondContact NE2-CG2 3.31Å; H687-V690 PolarHBondContact O-N 2.92Å; H687-G691 PolarHBondContact O-N 3.41Å; H687-S692 PolarHBondContact N-O 3.04Å; H687-I694 HydrophobicContact CB-CD1 3.88Å; H687-I694 HydrophobicContact CB-CG1 3.85Å; H687-L736 WeakPolarHBondContact NE2-CD2 3.49Å
688T90.6Very high90.1Very high0 Ų028.4 Ų28.40%017%0.173CC..THydrogen-bonded Turntrans-64-21-167.657.60000115.7M632 V634 S643 C653 G671 K672 A674 W686M632-T688 WeakPolarHBondContact SD-CB 3.48Å; M632-T688 HydrophobicContact SD-CG2 3.98Å; V634-T688 HydrophobicContact CG2-CG2 4.15Å; S643-T688 WeakPolarHBondContact CB-O 3.3Å; S643-T688 PolarHBondContact OG-O 3.03Å; C653-T688 PolarHBondContact SG-O 2.96Å; G671-T688 WeakPolarHBondContact O-CB 3.4Å; G671-T688 WeakPolarHBondContact O-CG2 3.28Å; G671-T688 PolarHBondContact O-OG1 3.11Å; K672-T688 VanDerWaalsContact C-OG1 3.29Å; K672-T688 VanDerWaalsContact CA-OG1 3.28Å; K672-T688 WeakPolarHBondContact CA-OG1 3.4Å; K672-T688 PolarHBondContact O-N 3.03Å; K672-T688 PolarHBondContact O-OG1 2.81Å; A674-T688 HydrophobicContact CB-CG2 3.77Å; W686-T688 PolarHBondContact O-N 3.3Å
689V86Confident90Very high84 Ų8428.4 Ų28.451%0.50917%0.173SC..THydrogen-bonded Turntrans-100.3-18.8-175.9-171.20000112.3M632 C653 H687M632-V689 HydrophobicContact CE-CG2 4.07Å; C653-V689 VanDerWaalsContact SG-C 3.51Å; H687-V689 PolarHBondContact O-N 2.96Å; H687-V689 VanDerWaalsContact O-N 3.13Å
690V85.9Confident89.8Confident84 Ų8425.6 Ų25.651%0.50916%0.16SC..THydrogen-bonded Turntrans-113.3-18.6-175.6173.70000112.8H687 I741H687-V690 HydrophobicContact CB-CB 4.48Å; H687-V690 WeakPolarHBondContact CD2-CG2 3.43Å; H687-V690 WeakPolarHBondContact NE2-CG2 3.31Å; H687-V690 PolarHBondContact O-N 2.92Å; V690-I741 HydrophobicContact CG1-CD1 4.39Å
691G84.8Confident89.7Confident30 Ų3025.7 Ų25.731%0.30915%0.153SC..THydrogen-bonded Turntrans83.517.6178.100000114.2C653 H687C653-G691 PolarHBondContact SG-N 3.1Å; H687-G691 PolarHBondContact O-N 3.41Å
692S86.3Confident89.6Confident33 Ų3327.9 Ų27.923%0.23117%0.167CC..EExtended strand (participates in β ladder)trans-111.7147.1-171.256.40000113.8W686 H687 I694W686-S692 WeakPolarHBondContact CA-O 3.21Å; H687-S692 PolarHBondContact N-O 3.04Å; S692-I694 PolarHBondContact O-N 2.85Å
693S87.7Confident89.6Confident66 Ų6626.2 Ų26.246%0.46216%0.161SC..EExtended strand (participates in β ladder)trans-68.3125.1166.6-179.50000109.6
694I88.4Confident89.5Confident33 Ų3331.4 Ų31.417%0.16919%0.186CC..EExtended strand (participates in β ladder)trans-84.8-54.9174.4-62.8175.7000109P73 V673 A685 H687 S692 L730P73-I694 HydrophobicContact CB-CG2 3.53Å; P73-I694 HydrophobicContact CG-CG2 3.45Å; P73-I694 VanDerWaalsContact CG-CG2 3.45Å; V673-I694 HydrophobicContact CG1-CD1 4.22Å; V673-I694 HydrophobicContact CG2-CD1 3.87Å; A685-I694 HydrophobicContact CB-CB 4Å; A685-I694 HydrophobicContact CB-CG2 4.38Å; A685-I694 WeakPolarHBondContact O-CB 3.24Å; A685-I694 PolarHBondContact O-N 2.89Å; H687-I694 HydrophobicContact CB-CD1 3.88Å; H687-I694 HydrophobicContact CB-CG1 3.85Å; S692-I694 PolarHBondContact O-N 2.85Å; I694-L730 HydrophobicContact CG2-CD1 4.48Å
695A89.3Confident89.4Confident10 Ų1033 Ų338%0.08320%0.198CC..EExtended strand (participates in β ladder)trans-154.2158.8-176.100000110.1L75 Y684 A685 L730L75-A695 HydrophobicContact CD1-CB 4.35Å; L75-A695 HydrophobicContact CG-CB 4.12Å; Y684-A695 WeakPolarHBondContact CA-O 3.46Å; A685-A695 HydrophobicContact CB-CB 4.44Å; A685-A695 PolarHBondContact N-O 2.95Å; A685-A695 PolarHBondContact O-N 2.83Å; A695-L730 HydrophobicContact CB-CD1 4.1Å
696C90.9Very high89.6Confident16 Ų1633.2 Ų33.211%0.10820%0.199CC..EExtended strand (participates in β ladder)trans-139.1160.8167.770.80000110.7L35 W682 L683 Y684L35-C696 WeakPolarHBondContact CD2-O 3.45Å; W682-C696 HydrophobicContact CE3-CB 4.42Å; L683-C696 CarbonylContact O-C 3.57Å; L683-C696 VanDerWaalsContact O-CA 3.24Å; L683-C696 WeakPolarHBondContact O-CA 3.31Å; Y684-C696 HydrophobicContact CD1-CB 3.63Å; Y684-C696 HydrophobicContact CE1-CB 4.06Å; Y684-C696 HydrophobicContact CG-CB 4.25Å
697F92.7Very high89.6Confident0 Ų035 Ų350%021%0.21CC..EExtended strand (participates in β ladder)trans-153.3158.5178.5177.6-90.4000108.5A38 L42 L75 P77 W81 W682 L683 A699 L728A38-F697 HydrophobicContact CB-CD2 4.15Å; A38-F697 HydrophobicContact CB-CE2 3.95Å; L42-F697 HydrophobicContact CD1-CZ 4.41Å; L42-F697 HydrophobicContact CD2-CZ 3.97Å; L75-F697 HydrophobicContact CB-CB 3.69Å; L75-F697 HydrophobicContact CB-CG 4.44Å; L75-F697 HydrophobicContact CD1-CB 4.15Å; P77-F697 HydrophobicContact CB-CZ 4.35Å; P77-F697 HydrophobicContact CG-CE2 4.13Å; P77-F697 HydrophobicContact CG-CZ 4.25Å; W81-F697 HydrophobicContact CH2-CE1 4.36Å; W81-F697 HydrophobicContact CH2-CZ 4.43Å; W81-F697 AromaticContact CZ2-CE1 3.88Å; W81-F697 HydrophobicContact CZ2-CE1 3.88Å; W81-F697 HydrophobicContact CZ2-CZ 4.15Å; W682-F697 CarbonylContact C-O 3.57Å; W682-F697 VanDerWaalsContact CA-O 3.32Å; W682-F697 WeakPolarHBondContact CA-O 3.49Å; L683-F697 PolarHBondContact N-O 2.83Å; L683-F697 PolarHBondContact O-N 2.92Å; F697-A699 HydrophobicContact CE1-CB 4.49Å; F697-L728 HydrophobicContact CB-CD2 4.39Å; F697-L728 HydrophobicContact CD1-CD2 3.53Å; F697-L728 HydrophobicContact CD2-CD2 4.21Å; F697-L728 HydrophobicContact CE1-CD2 3.73Å; F697-L728 HydrophobicContact CE2-CD2 4.39Å; F697-L728 HydrophobicContact CG-CD2 3.79Å; F697-L728 HydrophobicContact CZ-CD2 4.15Å
698N91.7Very high89.7Confident14 Ų1435.1 Ų35.18%0.07521%0.212CC..EExtended strand (participates in β ladder)trans-123.7126.9172.2-172.2-76.6000110I28 G680 G681 W682 H700I28-N698 HydrophobicContact CD1-CB 3.76Å; I28-N698 HydrophobicContact CG1-CB 4.02Å; G680-N698 PolarHBondContact O-ND2 2.93Å; G681-N698 CarbonylContact O-C 3.54Å; G681-N698 WeakPolarHBondContact O-CA 3.43Å; W682-N698 HydrophobicContact CD2-CB 3.86Å; W682-N698 HydrophobicContact CE3-CB 3.92Å; W682-N698 HydrophobicContact CG-CB 4.38Å; W682-N698 HydrophobicContact CH2-CB 4.39Å; W682-N698 HydrophobicContact CZ2-CB 4.35Å; W682-N698 HydrophobicContact CZ3-CB 4.18Å; W682-N698 PolarHBondContact N-ND2 2.85Å; W682-N698 PolarHBondContact NE1-ND2 2.87Å; W682-N698 VanDerWaalsContact NE1-ND2 3.17Å; N698-H700 PolarHBondContact O-CD2 2.8Å; N698-H700 VanDerWaalsContact O-CD2 3.25Å; N698-H700 PolarHBondContact O-N 2.92Å; N698-H700 VanDerWaalsContact OD1-CA 3.28Å; N698-H700 WeakPolarHBondContact OD1-CA 3.37Å; N698-H700 PolarHBondContact OD1-N 2.86Å
699A89.6Confident89.7Confident0 Ų035.5 Ų35.50%022%0.215CC..  trans-79.5-0.1-176.700000114.1W81 G681 F697 L701 V703 L717 L719W81-A699 HydrophobicContact CZ2-CB 4.45Å; W81-A699 PolarHBondContact NE1-O 3.48Å; G681-A699 PolarHBondContact O-N 2.62Å; F697-A699 HydrophobicContact CE1-CB 4.49Å; A699-L701 PolarHBondContact O-N 2.94Å; A699-V703 HydrophobicContact CB-CG2 4.33Å; A699-L717 HydrophobicContact CB-CD1 4.08Å; A699-L719 HydrophobicContact CB-CD1 4.06Å; A699-L719 HydrophobicContact CB-CD2 3.77Å
700H86.8Confident89.5Confident60 Ų6032.8 Ų32.828%0.27820%0.199SC..SBendtrans60.2-0-173.3-62.4-108.3000115.4I28 E39 V82 N698I28-H700 VanDerWaalsContact CD1-CE1 3.42Å; I28-H700 WeakPolarHBondContact CD1-CE1 3.5Å; I28-H700 WeakPolarHBondContact CD1-NE2 3.36Å; E39-H700 IonicContact OE1-NE2 3.5Å; E39-H700 PolarHBondContact OE1-NE2 3.39Å; E39-H700 IonicContact OE2-CE1 2.65Å; E39-H700 PolarHBondContact OE2-CE1 2.82Å; E39-H700 IonicContact OE2-NE2 2.66Å; E39-H700 PolarHBondContact OE2-NE2 2.85Å; V82-H700 HydrophobicContact CG2-CB 4.01Å; N698-H700 PolarHBondContact O-CD2 2.8Å; N698-H700 VanDerWaalsContact O-CD2 3.25Å; N698-H700 PolarHBondContact O-N 2.92Å; N698-H700 VanDerWaalsContact OD1-CA 3.28Å; N698-H700 WeakPolarHBondContact OD1-CA 3.37Å; N698-H700 PolarHBondContact OD1-N 2.86Å
701L86.6Confident89.4Confident33 Ų3331.8 Ų31.817%0.17319%0.191CC..SBendtrans-136.2152.4173.8-65.3175.5000109.6V398 G681 A699 V703 L719 C722V398-L701 HydrophobicContact CG1-CD1 4.16Å; V398-L701 HydrophobicContact CG1-CD2 4.24Å; G681-L701 WeakPolarHBondContact CA-O 3.33Å; A699-L701 PolarHBondContact O-N 2.94Å; L701-V703 PolarHBondContact O-N 2.88Å; L701-L719 HydrophobicContact CB-CB 4.15Å; L701-L719 HydrophobicContact CB-CD1 4.36Å; L701-L719 HydrophobicContact CD1-CB 4.12Å; L701-L719 HydrophobicContact CD1-CD1 4.33Å; L701-C722 HydrophobicContact CD1-CB 4.03Å
702P90Very high89.5Confident45 Ų4530.4 Ų30.429%0.29218%0.176SC..  trans-56.9129.9172.7-23.833.7000111.6E679 K720E679-P702 WeakPolarHBondContact O-CB 3.35Å; E679-P702 WeakPolarHBondContact O-CG 3.43Å; P702-K720 HydrophobicContact CB-CB 4.04Å; P702-K720 HydrophobicContact CB-CD 4.24Å; P702-K720 HydrophobicContact CG-CB 4.32Å; P702-K720 HydrophobicContact CG-CD 4.22Å; P702-K720 PolarHBondContact O-N 3.34Å
703V92.3Very high89.5Confident1 Ų136.3 Ų36.31%0.00619%0.194CC..EExtended strand (participates in β ladder)trans-81.5126.8175.4-1790000108.9S663 S677 A699 L701 I706 L717 L719S663-V703 WeakPolarHBondContact CB-O 3.44Å; S663-V703 PolarHBondContact OG-O 3.05Å; S677-V703 WeakPolarHBondContact OG-CG1 3.36Å; A699-V703 HydrophobicContact CB-CG2 4.33Å; L701-V703 PolarHBondContact O-N 2.88Å; V703-I706 HydrophobicContact CG1-CG1 4.3Å; V703-L717 HydrophobicContact CG1-CB 4.27Å; V703-L717 HydrophobicContact CG1-CD2 4.07Å; V703-L717 HydrophobicContact CG2-CD1 4.12Å; V703-L719 HydrophobicContact CB-CD2 4.35Å; V703-L719 HydrophobicContact CG2-CD2 3.8Å
704M91.5Very high89.6Confident108 Ų10835.8 Ų35.853%0.53218%0.182SC..EExtended strand (participates in β ladder)trans-95.2-35179-61.3-59-50.300112.3T718 K720M704-T718 PolarHBondContact N-O 3.16Å; M704-K720 HydrophobicContact CG-CB 4.04Å; M704-K720 HydrophobicContact SD-CB 3.94Å; M704-K720 HydrophobicContact SD-CD 4.17Å; M704-K720 HydrophobicContact SD-CG 4.15Å
705S92Very high89.9Confident37 Ų3734.2 Ų34.226%0.25917%0.174SC..EExtended strand (participates in β ladder)trans-156.9154.7170.869.10000112.2L717 T718S705-L717 WeakPolarHBondContact O-CA 3.44Å; S705-T718 PolarHBondContact N-OG1 2.61Å; S705-T718 PolarHBondContact O-N 2.77Å; S705-T718 PolarHBondContact OG-OG1 3.12Å
706I95.1Very high90.1Very high5 Ų533.9 Ų33.93%0.02617%0.17CC..EExtended strand (participates in β ladder)trans-106.9136.5168.6-54.3160.7000108.8S664 V666 L675 L683 V703 T708 I715 L716 L717S664-I706 PolarHBondContact OG-N 2.84Å; S664-I706 VanDerWaalsContact OG-N 3.07Å; V666-I706 HydrophobicContact CG1-CB 4.33Å; V666-I706 HydrophobicContact CG1-CG2 4.44Å; V666-I706 HydrophobicContact CG2-CB 4.28Å; V666-I706 HydrophobicContact CG2-CG2 3.72Å; L675-I706 HydrophobicContact CB-CD1 4.45Å; L683-I706 HydrophobicContact CD1-CD1 3.67Å; L683-I706 HydrophobicContact CD1-CG1 4.14Å; V703-I706 HydrophobicContact CG1-CG1 4.3Å; I706-T708 HydrophobicContact CG2-CG2 3.8Å; I706-I715 HydrophobicContact CG2-CG2 3.88Å; I706-L716 WeakPolarHBondContact CA-O 3.4Å; I706-L717 HydrophobicContact CB-CD2 4.32Å; I706-L717 HydrophobicContact CG1-CD2 3.75Å; I706-L717 HydrophobicContact CG2-CD2 4.21Å
707L93.1Very high90.2Very high53 Ų5333.1 Ų33.128%0.27717%0.165SC..EExtended strand (participates in β ladder)trans-127.3143.7164.6-59.7172.6000108.7A408 I410 L716A408-L707 HydrophobicContact CB-CD1 3.66Å; I410-L707 HydrophobicContact CD1-CB 3.67Å; I410-L707 HydrophobicContact CG1-CB 4.17Å; I410-L707 HydrophobicContact CG1-CD1 4.48Å; L707-L716 HydrophobicContact CB-CB 4.34Å; L707-L716 PolarHBondContact N-O 2.81Å; L707-L716 PolarHBondContact O-N 3.25Å
708T93.1Very high90.2Very high26 Ų2633.9 Ų33.916%0.1617%0.17CC..EExtended strand (participates in β ladder)trans-138158.4-176.165.80000114.2V666 L675 I706 R714 I715V666-T708 HydrophobicContact CG2-CG2 3.77Å; L675-T708 HydrophobicContact CD1-CG2 3.85Å; I706-T708 HydrophobicContact CG2-CG2 3.8Å; T708-R714 CarbonylContact C-O 3.28Å; T708-R714 WeakPolarHBondContact CA-O 3.31Å; T708-R714 WeakPolarHBondContact CB-O 3.32Å; T708-I715 HydrophobicContact CG2-CB 4.33Å; T708-I715 HydrophobicContact CG2-CG1 4.07Å; T708-I715 HydrophobicContact CG2-CG2 4.16Å
709S89.5Confident90.2Very high7 Ų733.4 Ų33.45%0.04917%0.167CC..  trans-68156.5152.361.30000110.2D711 C712 R713 R714S709-D711 WeakPolarHBondContact CB-OD1 3.47Å; S709-D711 PolarHBondContact O-N 2.85Å; S709-D711 PolarHBondContact OG-OD1 3.36Å; S709-C712 PolarHBondContact O-N 2.91Å; S709-C712 VanDerWaalsContact O-N 3.09Å; S709-R713 PolarHBondContact OG-N 3.02Å; S709-R714 PolarHBondContact N-O 3.12Å; S709-R714 PolarHBondContact OG-N 2.98Å; S709-R714 PolarHBondContact OG-O 3.48Å
710P83Confident90.1Very high28 Ų2838.1 Ų38.118%0.18219%0.188CC..THydrogen-bonded Turntrans-65.4-25.7-177.3-20.133.4000113.1Y414 E669Y414-P710 HydrophobicContact CD1-CG 4.41Å; Y414-P710 HydrophobicContact CD2-CG 4.19Å; Y414-P710 HydrophobicContact CE1-CG 3.86Å; Y414-P710 HydrophobicContact CE2-CG 3.62Å; Y414-P710 VanDerWaalsContact CZ-CG 3.43Å; E669-P710 HydrophobicContact CB-CB 3.75Å; E669-P710 WeakPolarHBondContact CB-O 3.36Å; E669-P710 HydrophobicContact CG-CB 4.3Å; E669-P710 PolarHBondContact N-O 3.07Å
711D83.3Confident89.8Confident62 Ų6238.6 Ų38.633%0.33219%0.19SC..THydrogen-bonded Turntrans-88.83.817774-11.5000114.4S709 R713S709-D711 WeakPolarHBondContact CB-OD1 3.47Å; S709-D711 PolarHBondContact O-N 2.85Å; S709-D711 PolarHBondContact OG-OD1 3.36Å; D711-R713 PolarHBondContact O-N 3.29Å; D711-R713 WeakPolarHBondContact OD1-CB 3.36Å; D711-R713 PolarHBondContact OD1-N 3.44Å; D711-R713 WeakPolarHBondContact OD2-CD 3.17Å; D711-R713 VanDerWaalsContact OD2-CG 3.23Å; D711-R713 WeakPolarHBondContact OD2-CG 3.29Å; D711-R713 IonicContact OD2-CZ 2.72Å; D711-R713 IonicContact OD2-NE 3.96Å; D711-R713 PolarHBondContact OD2-NE 2.93Å; D711-R713 IonicContact OD2-NH1 2.67Å; D711-R713 PolarHBondContact OD2-NH1 3.03Å
712C86.4Confident89.7Confident2 Ų237.2 Ų37.21%0.01418%0.183CC..SBendtrans53.217.9-175.3-56.70000115.6L675 S709 R714 I715 L730L675-C712 HydrophobicContact CD1-CB 4.26Å; S709-C712 PolarHBondContact O-N 2.91Å; S709-C712 VanDerWaalsContact O-N 3.09Å; C712-R714 PolarHBondContact O-N 2.9Å; C712-I715 HydrophobicContact CB-CD1 4.5Å; C712-I715 HydrophobicContact CB-CG1 4.5Å; C712-L730 PolarHBondContact O-N 2.83Å
713R86Confident89.1Confident157 Ų15736.3 Ų36.359%0.59218%0.177SC*.SBendtrans-75.7-13.8171.3-68.6-170-170.9126.7-8.9113.4S709 D711 C729S709-R713 PolarHBondContact OG-N 3.02Å; D711-R713 PolarHBondContact O-N 3.29Å; D711-R713 WeakPolarHBondContact OD1-CB 3.36Å; D711-R713 PolarHBondContact OD1-N 3.44Å; D711-R713 WeakPolarHBondContact OD2-CD 3.17Å; D711-R713 VanDerWaalsContact OD2-CG 3.23Å; D711-R713 WeakPolarHBondContact OD2-CG 3.29Å; D711-R713 IonicContact OD2-CZ 2.72Å; D711-R713 IonicContact OD2-NE 3.96Å; D711-R713 PolarHBondContact OD2-NE 2.93Å; D711-R713 IonicContact OD2-NH1 2.67Å; D711-R713 PolarHBondContact OD2-NH1 3.03Å; R713-C729 WeakPolarHBondContact O-CB 3.15Å
714R90.7Very high88.3Confident55 Ų5540.1 Ų40.121%0.20820%0.195CC..  trans-128122.8166.6-64-60.8-177.2-94.26.7108.8L431 E432 T708 S709 C712L431-R714 HydrophobicContact CB-CG 4.3Å; L431-R714 VanDerWaalsContact O-CZ 3.24Å; L431-R714 PolarHBondContact O-NE 2.72Å; L431-R714 PolarHBondContact O-NH2 2.7Å; E432-R714 PolarHBondContact O-NH2 3.3Å; T708-R714 CarbonylContact C-O 3.28Å; T708-R714 WeakPolarHBondContact CA-O 3.31Å; T708-R714 WeakPolarHBondContact CB-O 3.32Å; S709-R714 PolarHBondContact N-O 3.12Å; S709-R714 PolarHBondContact OG-N 2.98Å; S709-R714 PolarHBondContact OG-O 3.48Å; C712-R714 PolarHBondContact O-N 2.9Å
715I94Very high88Confident0 Ų035.3 Ų35.30%017%0.172CC..EExtended strand (participates in β ladder)trans-129.2105.6178.2-56.4166.2000105.9L75 L675 L683 I706 T708 C712 L717 C727 L728 L730L75-I715 HydrophobicContact CD2-CD1 3.55Å; L675-I715 HydrophobicContact CD1-CD1 3.62Å; L675-I715 HydrophobicContact CD1-CG1 3.81Å; L675-I715 HydrophobicContact CD1-CG2 4.29Å; L675-I715 HydrophobicContact CD2-CD1 4Å; L683-I715 HydrophobicContact CD2-CG2 4.03Å; I706-I715 HydrophobicContact CG2-CG2 3.88Å; T708-I715 HydrophobicContact CG2-CB 4.33Å; T708-I715 HydrophobicContact CG2-CG1 4.07Å; T708-I715 HydrophobicContact CG2-CG2 4.16Å; C712-I715 HydrophobicContact CB-CD1 4.5Å; C712-I715 HydrophobicContact CB-CG1 4.5Å; I715-L717 HydrophobicContact CG2-CD2 4.13Å; I715-C727 CarbonylContact O-C 3.45Å; I715-C727 WeakPolarHBondContact O-CA 3.33Å; I715-L728 HydrophobicContact CB-CB 4.3Å; I715-L728 PolarHBondContact N-O 3.5Å; I715-L728 PolarHBondContact O-N 3.3Å; I715-L730 HydrophobicContact CD1-CB 4.14Å
716L94Very high87.8Confident2 Ų233.6 Ų33.61%0.0116%0.159CC..EExtended strand (participates in β ladder)trans-94.4133.4177.7-53.2-175.8000109I410 A417 W429 L431 I706 L707 I725 A726 C727I410-L716 HydrophobicContact CD1-CD1 3.69Å; I410-L716 HydrophobicContact CD1-CG 4.15Å; I410-L716 HydrophobicContact CG1-CD1 3.66Å; A417-L716 HydrophobicContact CB-CD1 3.47Å; A417-L716 VanDerWaalsContact CB-CD1 3.47Å; W429-L716 HydrophobicContact CE3-CD2 4.4Å; W429-L716 HydrophobicContact CZ3-CD2 3.89Å; L431-L716 HydrophobicContact CD2-CD1 4.05Å; L431-L716 HydrophobicContact CD2-CD2 3.79Å; L431-L716 HydrophobicContact CD2-CG 4.36Å; I706-L716 WeakPolarHBondContact CA-O 3.4Å; L707-L716 HydrophobicContact CB-CB 4.34Å; L707-L716 PolarHBondContact N-O 2.81Å; L707-L716 PolarHBondContact O-N 3.25Å; L716-I725 HydrophobicContact CB-CG2 3.85Å; L716-I725 HydrophobicContact CD1-CG2 4.38Å; L716-I725 HydrophobicContact CD2-CG2 3.94Å; L716-I725 HydrophobicContact CG-CG2 4.26Å; L716-A726 CarbonylContact C-O 3.6Å; L716-A726 VanDerWaalsContact CA-O 3.3Å; L716-A726 WeakPolarHBondContact CA-O 3.45Å; L716-C727 HydrophobicContact CD2-CB 3.82Å
717L93.5Very high87.6Confident0 Ų033.3 Ų33.30%016%0.158CC..EExtended strand (participates in β ladder)trans-115.1127.4173.5-48.7177.6000108.6L683 A699 V703 S705 I706 I715 L719 A726 L728L683-L717 HydrophobicContact CD1-CD2 4.19Å; L683-L717 HydrophobicContact CD2-CD1 4.32Å; L683-L717 HydrophobicContact CD2-CD2 4.23Å; A699-L717 HydrophobicContact CB-CD1 4.08Å; V703-L717 HydrophobicContact CG1-CB 4.27Å; V703-L717 HydrophobicContact CG1-CD2 4.07Å; V703-L717 HydrophobicContact CG2-CD1 4.12Å; S705-L717 WeakPolarHBondContact O-CA 3.44Å; I706-L717 HydrophobicContact CB-CD2 4.32Å; I706-L717 HydrophobicContact CG1-CD2 3.75Å; I706-L717 HydrophobicContact CG2-CD2 4.21Å; I715-L717 HydrophobicContact CG2-CD2 4.13Å; L717-L719 HydrophobicContact CB-CD2 3.82Å; L717-L719 HydrophobicContact CB-CG 4.28Å; L717-L719 HydrophobicContact CD1-CD2 4.35Å; L717-A726 HydrophobicContact CB-CB 4.11Å; L717-A726 PolarHBondContact N-O 2.67Å; L717-A726 PolarHBondContact O-N 2.98Å; L717-A726 VanDerWaalsContact O-N 3.15Å; L717-L728 HydrophobicContact CD1-CD1 3.59Å; L717-L728 HydrophobicContact CG-CD1 3.89Å
718T92.1Very high87.6Confident16 Ų1630.8 Ų30.810%0.09815%0.145CC..EExtended strand (participates in β ladder)trans-81.7125.6160.364.10000107.7V405 A408 M704 S705V405-T718 HydrophobicContact CG1-CG2 4.37Å; A408-T718 HydrophobicContact CB-CG2 3.67Å; M704-T718 PolarHBondContact N-O 3.16Å; S705-T718 PolarHBondContact N-OG1 2.61Å; S705-T718 PolarHBondContact O-N 2.77Å; S705-T718 PolarHBondContact OG-OG1 3.12Å
719L91Very high87.5Confident4 Ų430.1 Ų30.12%0.02114%0.141CC..EExtended strand (participates in β ladder)trans-114.2138.2-174.4-61.3-176.3000110.9W81 A699 L701 V703 L717 H721 C722 A726W81-L719 HydrophobicContact CD2-CD1 4.36Å; W81-L719 HydrophobicContact CG-CD1 3.95Å; W81-L719 VanDerWaalsContact NE1-CD1 3.29Å; A699-L719 HydrophobicContact CB-CD1 4.06Å; A699-L719 HydrophobicContact CB-CD2 3.77Å; L701-L719 HydrophobicContact CB-CB 4.15Å; L701-L719 HydrophobicContact CB-CD1 4.36Å; L701-L719 HydrophobicContact CD1-CB 4.12Å; L701-L719 HydrophobicContact CD1-CD1 4.33Å; V703-L719 HydrophobicContact CB-CD2 4.35Å; V703-L719 HydrophobicContact CG2-CD2 3.8Å; L717-L719 HydrophobicContact CB-CD2 3.82Å; L717-L719 HydrophobicContact CB-CG 4.28Å; L717-L719 HydrophobicContact CD1-CD2 4.35Å; L719-H721 PolarHBondContact O-N 2.9Å; L719-C722 HydrophobicContact CB-CB 3.85Å; L719-C722 PolarHBondContact O-N 2.76Å; L719-C722 VanDerWaalsContact O-N 3.16Å; L719-A726 HydrophobicContact CD1-CB 3.52Å; L719-A726 HydrophobicContact CG-CB 3.95Å
720K88.4Confident87.5Confident99 Ų9930.1 Ų30.143%0.4314%0.14SC..THydrogen-bonded Turntrans-60.6120.5-175.5-169.8174.2-177.9172.40111.5P702 M704 C722P702-K720 HydrophobicContact CB-CB 4.04Å; P702-K720 HydrophobicContact CB-CD 4.24Å; P702-K720 HydrophobicContact CG-CB 4.32Å; P702-K720 HydrophobicContact CG-CD 4.22Å; P702-K720 PolarHBondContact O-N 3.34Å; M704-K720 HydrophobicContact CG-CB 4.04Å; M704-K720 HydrophobicContact SD-CB 3.94Å; M704-K720 HydrophobicContact SD-CD 4.17Å; M704-K720 HydrophobicContact SD-CG 4.15Å; K720-C722 VanDerWaalsContact C-N 3.31Å; K720-C722 PolarHBondContact O-N 2.89Å
721H81.1Confident87.5Confident71 Ų7131.4 Ų31.433%0.32914%0.144SC..THydrogen-bonded Turntrans60.328.2-178-50.3-55000115.8L719L719-H721 PolarHBondContact O-N 2.9Å
722C83.3Confident87.1Confident3 Ų330.2 Ų30.22%0.0214%0.137CC..  trans-97.4138.5171-167.70000111.5Y404 V405 L701 L719 K720 H724Y404-C722 CarbonylContact C-O 3.56Å; Y404-C722 VanDerWaalsContact CA-O 3.23Å; Y404-C722 WeakPolarHBondContact CA-O 3.26Å; Y404-C722 WeakPolarHBondContact CB-O 3.14Å; V405-C722 PolarHBondContact N-O 3.26Å; L701-C722 HydrophobicContact CD1-CB 4.03Å; L719-C722 HydrophobicContact CB-CB 3.85Å; L719-C722 PolarHBondContact O-N 2.76Å; L719-C722 VanDerWaalsContact O-N 3.16Å; K720-C722 VanDerWaalsContact C-N 3.31Å; K720-C722 PolarHBondContact O-N 2.89Å; C722-H724 PolarHBondContact SG-O 3.21Å; C722-H724 VanDerWaalsContact SG-O 3.41Å
723S76.9Confident86.1Confident26 Ų2633.2 Ų33.218%0.18215%0.153CC..SBendtrans-73.5-21.9177.852.80000115.3E401 N403E401-S723 VanDerWaalsContact CD-OG 3.28Å; E401-S723 PolarHBondContact OE1-OG 3.24Å; E401-S723 WeakPolarHBondContact OE2-CB 3.46Å; E401-S723 PolarHBondContact OE2-N 3.26Å; E401-S723 PolarHBondContact OE2-OG 2.87Å; N403-S723 WeakPolarHBondContact O-CA 3.47Å; N403-S723 WeakPolarHBondContact O-CB 3.34Å
724H75.8Confident84.5Confident82 Ų8227.8 Ų27.838%0.3814%0.138SC..SBendtrans-122.3161.4-177.8-65-88.2000111.8Y419 C722Y419-H724 PolarHBondContact OH-ND1 3.32Å; C722-H724 PolarHBondContact SG-O 3.21Å; C722-H724 VanDerWaalsContact SG-O 3.41Å
725I85.4Confident82.5Confident7 Ų734.7 Ų34.74%0.03617%0.17CC..  trans-75.1136.9167.4-77.3-173.6000110.1V405 A408 Y419 L716V405-I725 HydrophobicContact CG1-CG1 4.4Å; V405-I725 HydrophobicContact CG2-CG1 4.49Å; A408-I725 HydrophobicContact CB-CD1 3.6Å; Y419-I725 HydrophobicContact CD1-CB 4.49Å; Y419-I725 HydrophobicContact CD1-CD1 3.95Å; Y419-I725 HydrophobicContact CD1-CG1 4.05Å; Y419-I725 HydrophobicContact CG-CD1 4Å; Y419-I725 HydrophobicContact CG-CG1 4.03Å; L716-I725 HydrophobicContact CB-CG2 3.85Å; L716-I725 HydrophobicContact CD1-CG2 4.38Å; L716-I725 HydrophobicContact CD2-CG2 3.94Å; L716-I725 HydrophobicContact CG-CG2 4.26Å
726A89.1Confident80.2Confident0 Ų037.5 Ų37.50%019%0.185CC..EExtended strand (participates in β ladder)trans-85.2138.3168.400000110.4W81 L716 L717 L719W81-A726 HydrophobicContact CD2-CB 3.29Å; W81-A726 VanDerWaalsContact CE2-CB 3.45Å; W81-A726 VanDerWaalsContact CE3-CA 3.49Å; W81-A726 HydrophobicContact CE3-CB 3.43Å; W81-A726 VanDerWaalsContact CE3-CB 3.43Å; W81-A726 HydrophobicContact CG-CB 3.84Å; W81-A726 HydrophobicContact CH2-CB 3.82Å; W81-A726 HydrophobicContact CZ2-CB 3.7Å; W81-A726 HydrophobicContact CZ3-CB 3.7Å; L716-A726 CarbonylContact C-O 3.6Å; L716-A726 VanDerWaalsContact CA-O 3.3Å; L716-A726 WeakPolarHBondContact CA-O 3.45Å; L717-A726 HydrophobicContact CB-CB 4.11Å; L717-A726 PolarHBondContact N-O 2.67Å; L717-A726 PolarHBondContact O-N 2.98Å; L717-A726 VanDerWaalsContact O-N 3.15Å; L719-A726 HydrophobicContact CD1-CB 3.52Å; L719-A726 HydrophobicContact CG-CB 3.95Å
727C91Very high77.5Confident0 Ų040.3 Ų40.30%021%0.214CC..EExtended strand (participates in β ladder)trans-132132.4-176.6-1790000111.9L78 A79 W81 W429 I715 L716L78-C727 PolarHBondContact N-O 3.03Å; A79-C727 HydrophobicContact CB-CB 4.36Å; W81-C727 WeakPolarHBondContact CZ3-O 3.39Å; W429-C727 HydrophobicContact CH2-CB 3.26Å; W429-C727 HydrophobicContact CZ2-CB 4.39Å; W429-C727 HydrophobicContact CZ3-CB 3.56Å; I715-C727 CarbonylContact O-C 3.45Å; I715-C727 WeakPolarHBondContact O-CA 3.33Å; L716-C727 HydrophobicContact CD2-CB 3.82Å
728L92.5Very high74.4Confident0 Ų048 Ų480%026%0.255CS..EExtended strand (participates in β ladder)trans-128.9165176.2-5993.5000111.7L75 V76 W81 L683 F697 I715 L717L75-L728 HydrophobicContact CB-CD2 4.28Å; V76-L728 CarbonylContact O-C 3.51Å; V76-L728 WeakPolarHBondContact O-CA 3.47Å; V76-L728 WeakPolarHBondContact O-CB 3.43Å; W81-L728 HydrophobicContact CH2-CD1 3.81Å; W81-L728 HydrophobicContact CH2-CG 4.02Å; W81-L728 HydrophobicContact CZ2-CD1 4.37Å; L683-L728 HydrophobicContact CD2-CD1 4.46Å; L683-L728 HydrophobicContact CD2-CD2 4.39Å; F697-L728 HydrophobicContact CB-CD2 4.39Å; F697-L728 HydrophobicContact CD1-CD2 3.53Å; F697-L728 HydrophobicContact CD2-CD2 4.21Å; F697-L728 HydrophobicContact CE1-CD2 3.73Å; F697-L728 HydrophobicContact CE2-CD2 4.39Å; F697-L728 HydrophobicContact CG-CD2 3.79Å; F697-L728 HydrophobicContact CZ-CD2 4.15Å; I715-L728 HydrophobicContact CB-CB 4.3Å; I715-L728 PolarHBondContact N-O 3.5Å; I715-L728 PolarHBondContact O-N 3.3Å; L717-L728 HydrophobicContact CD1-CD1 3.59Å; L717-L728 HydrophobicContact CG-CD1 3.89Å
729C90.7Very high71.6Confident12 Ų1252.4 Ų52.48%0.08128%0.277CS..EExtended strand (participates in β ladder)trans-120152.5157.865.90000110.9V76 L78 R713 H731V76-C729 PolarHBondContact N-O 3.42Å; V76-C729 PolarHBondContact O-N 3.06Å; L78-C729 HydrophobicContact CD1-CB 4.02Å; L78-C729 HydrophobicContact CD2-CB 4.5Å; L78-C729 HydrophobicContact CG-CB 4.3Å; R713-C729 WeakPolarHBondContact O-CB 3.15Å; C729-H731 PolarHBondContact O-N 2.92Å
730L89Confident68.5Low6 Ų657.1 Ų57.13%0.03132%0.316CS..EExtended strand (participates in β ladder)trans-87.297.7161.5-173.963.6000108.6L74 L75 V673 A685 I694 A695 C712 I715 I733L74-L730 CarbonylContact O-C 3.57Å; L75-L730 HydrophobicContact CD2-CB 4.28Å; L75-L730 HydrophobicContact CD2-CD1 3.94Å; L75-L730 HydrophobicContact CG-CD1 3.99Å; V673-L730 HydrophobicContact CG1-CD2 3.89Å; V673-L730 HydrophobicContact CG2-CD2 4.41Å; A685-L730 HydrophobicContact CB-CD1 3.98Å; A685-L730 HydrophobicContact CB-CD2 4.14Å; I694-L730 HydrophobicContact CG2-CD1 4.48Å; A695-L730 HydrophobicContact CB-CD1 4.1Å; C712-L730 PolarHBondContact O-N 2.83Å; I715-L730 HydrophobicContact CD1-CB 4.14Å; L730-I733 HydrophobicContact CB-CD1 4.26Å; L730-I733 HydrophobicContact CB-CG1 4.32Å; L730-I733 HydrophobicContact CD2-CD1 3.9Å; L730-I733 HydrophobicContact CD2-CG1 3.79Å; L730-I733 HydrophobicContact CG-CD1 4.08Å; L730-I733 HydrophobicContact CG-CG1 3.71Å
731H83Confident65.8Low55 Ų5557 Ų5726%0.25532%0.319SS..EExtended strand (participates in β ladder)trans-83.8155.8-178.8-155.6-93.2000111.6V66 P73 L74 V76 C729 I733V66-H731 HydrophobicContact CG1-CB 4.4Å; P73-H731 VanDerWaalsContact CA-O 3.26Å; P73-H731 WeakPolarHBondContact CA-O 3.35Å; L74-H731 PolarHBondContact N-O 2.76Å; L74-H731 PolarHBondContact O-N 3.07Å; V76-H731 HydrophobicContact CG2-CB 3.94Å; C729-H731 PolarHBondContact O-N 2.92Å; H731-I733 VanDerWaalsContact C-N 3.3Å; H731-I733 PolarHBondContact O-N 3.38Å
732N74.7Confident63.1Low37 Ų3761 Ų6120%0.19834%0.343CS..SBendtrans51.437.4178.8-56.3-53.1000115.5S69 I72 P734S69-N732 PolarHBondContact O-ND2 2.87Å; S69-N732 VanDerWaalsContact O-ND2 3.08Å; S69-N732 PolarHBondContact OG-ND2 2.97Å; I72-N732 VanDerWaalsContact O-CB 3.3Å; I72-N732 WeakPolarHBondContact O-CB 3.3Å; I72-N732 PolarHBondContact O-ND2 3.09Å; N732-P734 WeakPolarHBondContact O-CD 3.44Å; N732-P734 VanDerWaalsContact O-N 3.13Å
733I66.3Low60.6Low65 Ų6566.2 Ų66.233%0.33338%0.375SS..  trans-54.9119.9169.4-56.2171.3000108L730 H731 L736L730-I733 HydrophobicContact CB-CD1 4.26Å; L730-I733 HydrophobicContact CB-CG1 4.32Å; L730-I733 HydrophobicContact CD2-CD1 3.9Å; L730-I733 HydrophobicContact CD2-CG1 3.79Å; L730-I733 HydrophobicContact CG-CD1 4.08Å; L730-I733 HydrophobicContact CG-CG1 3.71Å; H731-I733 VanDerWaalsContact C-N 3.3Å; H731-I733 PolarHBondContact O-N 3.38Å; I733-L736 HydrophobicContact CG2-CD1 4.09Å
734P52.3Low58.2Low44 Ų4473.6 Ų73.629%0.28640%0.404SS..  trans-64.8151179.424.4-32.1000111N732 L736 I739N732-P734 WeakPolarHBondContact O-CD 3.44Å; N732-P734 VanDerWaalsContact O-N 3.13Å; P734-L736 HydrophobicContact CG-CD2 4.47Å; P734-L736 HydrophobicContact CG-CG 4.39Å; P734-L736 WeakPolarHBondContact O-CG 3.44Å; P734-L736 PolarHBondContact O-N 2.91Å; P734-I739 HydrophobicContact CB-CD1 3.42Å; P734-I739 VanDerWaalsContact CB-CD1 3.42Å; P734-I739 HydrophobicContact CG-CD1 4.23Å
735F48.9Very low55.9Low200 Ų20074.2 Ų74.288%0.87742%0.418SS*.  trans-68102.2166.9-124.7-92.6000108G737F735-G737 PolarHBondContact O-N 2.81Å
736L46.4Very low53.2Low59 Ų5982.9 Ų82.931%0.30945%0.45SS..THydrogen-bonded Turntrans-74.448.5-170.6-70.7138.4000113.1K672 H687 I733 P734K672-L736 HydrophobicContact CB-CD1 4.28Å; K672-L736 HydrophobicContact CD-CB 3.92Å; K672-L736 HydrophobicContact CD-CD1 3.97Å; K672-L736 HydrophobicContact CD-CG 4.45Å; H687-L736 WeakPolarHBondContact NE2-CD2 3.49Å; I733-L736 HydrophobicContact CG2-CD1 4.09Å; P734-L736 HydrophobicContact CG-CD2 4.47Å; P734-L736 HydrophobicContact CG-CG 4.39Å; P734-L736 WeakPolarHBondContact O-CG 3.44Å; P734-L736 PolarHBondContact O-N 2.91Å
737G35.7Very low50.2Low61 Ų6190.9 Ų90.963%0.62949%0.487SS*.THydrogen-bonded Turntrans-100-49.5174.600000112.9F735F735-G737 PolarHBondContact O-N 2.81Å
738D28Very low47.1Very low161 Ų16197.7 Ų97.786%0.86153%0.529SS*.SBendtrans-147.991.5-176.4-80.1-65000111.1
739I34.3Very low43.8Very low108 Ų108104.8 Ų104.855%0.55457%0.567SS**  trans-134.8109.2165.3-61.8-172.5000110.1P734 I741P734-I739 HydrophobicContact CB-CD1 3.42Å; P734-I739 VanDerWaalsContact CB-CD1 3.42Å; P734-I739 HydrophobicContact CG-CD1 4.23Å; I739-I741 HydrophobicContact CG2-CG1 4.01Å; I739-I741 PolarHBondContact O-N 3.48Å
740A25.5Very low40.7Very low103 Ų103107.5 Ų107.585%0.85160%0.598SS**  trans-71.1112.9156.200000108.1D742A740-D742 PolarHBondContact O-N 2.84Å
741I31.8Very low37.8Very low97 Ų97113.6 Ų113.650%0.49764%0.635SS.*  trans-77.8108.5-179.6-60.3176.6000108.8V690 I739 T743V690-I741 HydrophobicContact CG1-CD1 4.39Å; I739-I741 HydrophobicContact CG2-CG1 4.01Å; I739-I741 PolarHBondContact O-N 3.48Å; I741-T743 PolarHBondContact O-N 2.94Å; I741-T743 VanDerWaalsContact O-N 3.1Å
742D25.4Very low35Very low155 Ų155122.1 Ų122.183%0.82967%0.665SS**  trans-58.6112.6164.6-104.1-25.2000108.5A740 F744A740-D742 PolarHBondContact O-N 2.84Å; D742-F744 PolarHBondContact O-N 2.83Å; D742-F744 VanDerWaalsContact O-N 3.13Å
743T29.6Very low32.7Very low113 Ų113125.4 Ų125.469%0.69369%0.691SS**  trans-74.3108.8-173.238.70000110.7I741 S745I741-T743 PolarHBondContact O-N 2.94Å; I741-T743 VanDerWaalsContact O-N 3.1Å; T743-S745 PolarHBondContact O-N 3.01Å; T743-S745 PolarHBondContact O-OG 3.05Å
744F27.7Very low30.7Very low181 Ų181129.8 Ų129.879%0.79471%0.714SS**  trans-72.956.4163.4-99.8-79.7000111.4D742 R746D742-F744 PolarHBondContact O-N 2.83Å; D742-F744 VanDerWaalsContact O-N 3.13Å; F744-R746 PolarHBondContact O-N 2.75Å
745S26.6Very low29.6Very low95 Ų95133.1 Ų133.166%0.66474%0.738SS**  trans-71.170.117248.10000110.5T743 Q747T743-S745 PolarHBondContact O-N 3.01Å; T743-S745 PolarHBondContact O-OG 3.05Å; S745-Q747 VanDerWaalsContact C-N 3.33Å; S745-Q747 PolarHBondContact O-N 2.97Å
746R28.9Very low28.5Very low189 Ų189129.9 Ų129.971%0.71374%0.735SS**  trans-69.688.3175.2-90.6-173167.2-180-1.9111.4F744 T748F744-R746 PolarHBondContact O-N 2.75Å; R746-T748 PolarHBondContact O-N 2.87Å
747Q25.2Very low27.7Very low167 Ų167132.3 Ų132.378%0.7876%0.757SS**  trans21.396.9151.9-63.4-175-65.100116.3S745 D749S745-Q747 VanDerWaalsContact C-N 3.33Å; S745-Q747 PolarHBondContact O-N 2.97Å; Q747-D749 VanDerWaalsContact C-N 3.31Å
748T26.7Very low27.3Very low143 Ų143138.5 Ų138.588%0.87777%0.77SS**  trans-96.927.9160.644.10000112.3R746 G750R746-T748 PolarHBondContact O-N 2.87Å; T748-G750 VanDerWaalsContact C-N 3.25Å; T748-G750 PolarHBondContact O-N 3.13Å
749D24.1Very low27.4Very low149 Ų149137 Ų13780%0.79777%0.772SS**  trans-64.380.2168.9-78.7-47.9000110.7Q747Q747-D749 VanDerWaalsContact C-N 3.31Å
750G25Very low27.2Very low70 Ų70136.1 Ų136.172%0.72278%0.781SS**  trans-149.4-6.8-16700000117.7T748T748-G750 VanDerWaalsContact C-N 3.25Å; T748-G750 PolarHBondContact O-N 3.13Å
751V28.6Very low27.3Very low134 Ų134139 Ų13981%0.81278%0.781SS**  trans-129.2109.4179.2-1760000111.2S753V751-S753 PolarHBondContact O-N 2.94Å
752R22.8Very low27.1Very low233 Ų233142.7 Ų142.788%0.87980%0.8SS**  trans-81.4102.1165.8-74.8179.9172.8173.7-3.2109.9L754R752-L754 HydrophobicContact CB-CD1 4.24Å
753S27.8Very low27.1Very low107 Ų107139.8 Ų139.875%0.74880%0.797SS**  trans-86.2114.5154.640.20000108.9V751V751-S753 PolarHBondContact O-N 2.94Å
754L23.5Very low27.2Very low156 Ų156140.2 Ų140.282%0.81781%0.805SS**  trans-85.9115.9168.3-81.583.1000109.2R752R752-L754 HydrophobicContact CB-CD1 4.24Å
755S29.4Very low27.2Very low114 Ų114136.5 Ų136.580%0.79780%0.801SS**  trans-139.7146.9153.757.60000109
756T25Very low27.3Very low132 Ų132141.8 Ų141.881%0.8181%0.813SS**  trans-133.3114.3-164.547.70000112.6
757S30.3Very low27.3Very low110 Ų110138.9 Ų138.977%0.76981%0.812SS**  trans-175.697.1160.150.90000106.8
758E26.7Very low27.4Very low192 Ų192139.2 Ų139.290%0.89781%0.813SS**  57.696.585.4-68.1-157.6143.300114.8
759S30.3Very low27.5Very low129 Ų129135.8 Ų135.890%0.90281%0.806SS**  trans-160.1149.9144.8-69.90000110
760A30.6Very low27.8Very low90 Ų90135.1 Ų135.174%0.74481%0.813SS**  trans-51.6138.1-175.900000114.2
761L26.6Very low28.1Very low162 Ų162137.3 Ų137.385%0.84882%0.817SS**  60.2106.464.5-78.5170.4000114.8
762I28.2Very low28.8Very low176 Ų176136.2 Ų136.290%0.90381%0.813SS**  -153.7132.6126.2-97.8155.6000107.4
763A25.5Very low29.3Very low94 Ų94131.7 Ų131.778%0.77781%0.806SS**  trans-157.6133.5168.900000109.6
764S32Very low29.4Very low122 Ų122133.2 Ų133.285%0.85381%0.806SS**  trans-163.4129.9168.158.50000111.5
765S26.8Very low29.7Very low103 Ų103130.9 Ų130.972%0.7280%0.798SS**  trans-121.8139.3-177.554.90000111.7
766F29.2Very low29.7Very low205 Ų205132.5 Ų132.590%0.89980%0.798SS**  trans-155128.3155.7-77.9-73.8000106.4
767N28.4Very low30Very low129 Ų129131.5 Ų131.569%0.6980%0.796SS**  cis100.4135.624.5-151.953.3000114
768E27.8Very low29.9Very low174 Ų174130.5 Ų130.581%0.81380%0.795SS**  trans64.6145.9176.7-67152-114.900118
769G28.1Very low30.1Very low71 Ų71130.9 Ų130.973%0.73280%0.796SS**  cis164.1150.4-10.300000113.6
770S31.6Very low30.1Very low134 Ų134129.7 Ų129.794%0.93779%0.788SS**  trans-177.5162.6157.6500000111.4
771S30.5Very low30.4Very low117 Ų117129.8 Ų129.882%0.81878%0.781SS**  trans-144172.6-163.964.50000113.5
772P44.5Very low30.6Very low111 Ų111130.8 Ų130.872%0.72178%0.779SS**  trans-104.9-179.5-154.741.6-38.4000115.7
773N31.9Very low30.5Very low137 Ų137130.7 Ų130.773%0.73377%0.772SS**  trans-175.9134.9144-99.1-34000114.8
774N30.1Very low30.9Very low139 Ų139134 Ų13474%0.74377%0.771SS**  54.4153.9128.7-60.7-11000122.4
775V30.2Very low30.8Very low107 Ų107132.6 Ų132.665%0.64876%0.761SS**  cis-169.5157.3-9128.20000109.4
776D28.8Very low30.9Very low149 Ų149132.9 Ų132.980%0.79776%0.763SS**  trans62.9156.5161.8-79.9-17.1000120.9
777S32Very low31Very low110 Ų110129.1 Ų129.177%0.76976%0.762SS**  cis-157.6174-14520000112.8
778A27.2Very low30.9Very low90 Ų90128.4 Ų128.474%0.74477%0.767SS**  trans-50.8151.9-169.700000121
779Q32Very low31.1Very low200 Ų200127.2 Ų127.294%0.93577%0.771SS**  -160.5153.1125.9-113.5169.969.800114.3
780S29.4Very low31.1Very low103 Ų103132.5 Ų132.572%0.7278%0.777SS**  trans-140.2168.4168.973.90000107.1
781P38.5Very low31.5Very low93 Ų93131.4 Ų131.460%0.60477%0.766SS**  -164.2-163.864.742.7-18.7000117.3
782K30.1Very low31.6Very low183 Ų183132 Ų13280%0.79677%0.765SS**  trans72.6151.2154-71.1166.7-164.6167.90118.1
783K27Very low30.9Very low174 Ų174131 Ų13176%0.75776%0.761SS**  cis-166.4179.7-20.6-122.7-173.2-180-168.90110.2
784H32Very low30.9Very low164 Ų164134.9 Ų134.976%0.75977%0.765SS**  trans91.7123.4172.7-60.5-76.9000115.1
785S31.1Very low30.9Very low92 Ų92134.8 Ų134.864%0.64377%0.765SS**  cis85.2139.333.181.90000114
786S28.4Very low30.9Very low108 Ų108133.6 Ų133.676%0.75577%0.766SS**  cis174.6137.9-13.347.20000108.9
787S32.5Very low31.3Very low126 Ų126132.8 Ų132.888%0.88177%0.769SS**  trans-163.6145.1159.4490000113.3
788S26.2Very low31.3Very low114 Ų114131.3 Ų131.380%0.79777%0.771SS**  trans-132148.6174.352.70000109
789V31.2Very low31.5Very low149 Ų149139 Ų13990%0.90378%0.781SS**  trans-134.5144.7168.2-178.10000108.6
790E27.5Very low31.1Very low182 Ų182141.5 Ų141.585%0.8578%0.782SS**  trans-109.5175.8-165.8-99.5-157.7141.800114.1
791P41.1Very low31.2Very low111 Ų111142.1 Ų142.172%0.72179%0.786SS**  trans-110-179.7-156.742.7-37.8000116.3
792V32Very low30.5Very low131 Ų131149.5 Ų149.579%0.79480%0.801SS**  trans-140.5109.2166.6-172.20000105.9
793S30.2Very low30.5Very low89 Ų89146.7 Ų146.762%0.62280%0.802SS**  59.5125.781.7118.20000113.1
794R30.6Very low30.6Very low219 Ų219141.5 Ų141.583%0.82680%0.798SS**  cis-142-156.310.2-48.1-174-176.91590.3109.3
795D31.3Very low30.3Very low137 Ų137140.4 Ų140.473%0.73380%0.803SS**  cis-151.7-165.41.2-138.8-50.3000111.3
796A30.3Very low30.1Very low81 Ų81140.5 Ų140.567%0.66981%0.809SS**  trans-139.7-173.3-17000000112.6
797P37.6Very low30.1Very low133 Ų133140.3 Ų140.386%0.86481%0.808SS**  cis-132.5165.4-8.540.2-24.3000115.6
798G31.7Very low29.8Very low79 Ų79142.3 Ų142.381%0.81481%0.809SS**  trans-151.7122.6172.100000113.9
799R30Very low29.8Very low252 Ų252141.8 Ų141.895%0.95181%0.805SS**  trans-0.3121178.5-73.6-176.8169.1-169.1-3.5119.4
800R24.5Very low29.6Very low252 Ų252144.1 Ų144.195%0.95180%0.803SS**  trans-80.8139.2155.4-69.9175.9172.9168-2.4111.2
801S30.9Very low29.6Very low116 Ų116147.1 Ų147.181%0.81181%0.807SS**  trans-142.2137.1149.249.20000109.4
802R24.9Very low29Very low247 Ų247151.1 Ų151.193%0.93282%0.816SS**  trans-111.1133.8172.4-79.9178.7170175.9-5.4108.5
803P30.3Very low29Very low125 Ų125147.9 Ų147.981%0.81280%0.799SS**  -84.7154.3126.933.8-27.6000109.2
804G28.2Very low29.2Very low64 Ų64154.5 Ų154.566%0.6681%0.81SS**  cis145.685.21.700000109A806G804-A806 PolarHBondContact O-N 3.38Å
805T25.7Very low29.8Very low142 Ų142148.4 Ų148.487%0.87180%0.801SS**  trans-70.591-173.846.70000111.8S807T805-S807 VanDerWaalsContact C-N 3.34Å; T805-S807 PolarHBondContact O-N 3.32Å
806A27.6Very low30.1Very low93 Ų93144 Ų14477%0.76978%0.781SS**  trans-90.851.5-179.100000113.1G804 N808G804-A806 PolarHBondContact O-N 3.38Å; A806-N808 VanDerWaalsContact C-N 3.35Å; A806-N808 PolarHBondContact O-N 3.27Å
807S27Very low30.7Very low105 Ų105144 Ų14473%0.73477%0.77SS**  trans-7974.7178.1590000112.1T805T805-S807 VanDerWaalsContact C-N 3.34Å; T805-S807 PolarHBondContact O-N 3.32Å
808N26Very low31.5Very low168 Ų168145.8 Ų145.890%0.89876%0.759SS**  trans-165.260.1169.6-104.2-24.2000115.2A806A806-N808 VanDerWaalsContact C-N 3.35Å; A806-N808 PolarHBondContact O-N 3.27Å
809S27.3Very low32.2Very low103 Ų103143.5 Ų143.572%0.7273%0.728SS**  trans-137.2-7.4170.655.60000115.4R811S809-R811 PolarHBondContact O-N 3Å
810F26.5Very low33.2Very low198 Ų198132.3 Ų132.387%0.86869%0.686SS**THydrogen-bonded Turntrans-90.170.2-176.2-98.2-93.8000114
811R27.5Very low34.5Very low245 Ų245123.8 Ų123.893%0.92566%0.66SS**THydrogen-bonded Turntrans-153.68.7168.4-118.4167.6-161.6-160.73.3118.9S809S809-R811 PolarHBondContact O-N 3Å
812Q28.1Very low35.6Very low194 Ų194122.2 Ų122.291%0.90764%0.638SS**SBendtrans-129.358.3-179.4-71.9-174.4-47.300114.3
813S32.9Very low36.6Very low63 Ų63112.5 Ų112.544%0.44161%0.605SS.*  trans-145.2-1.9174.959.70000116.8S815 S816S813-S815 PolarHBondContact O-N 2.9Å; S813-S816 PolarHBondContact O-OG 3.33Å
814R34.6Very low37.6Very low228 Ų228111 Ų11186%0.8659%0.585SS**THydrogen-bonded Turntrans-79.55.2-179-76.8-171.4172-170.7-2.9115.5R818R814-R818 PolarHBondContact O-NE 3.17Å
815S42.3Very low38.7Very low91 Ų91115.5 Ų115.564%0.63658%0.582SS**THydrogen-bonded Turntrans-105-39.3177.744.30000113.5S813 R818S813-S815 PolarHBondContact O-N 2.9Å; S815-R818 WeakPolarHBondContact O-CB 3.49Å
816S38.4Very low39.7Very low45 Ų45112.3 Ų112.332%0.31556%0.56SS.*THydrogen-bonded Turntrans-67.7-48.5-175.240.40000112.9S813 R818 L819S813-S816 PolarHBondContact O-OG 3.33Å; S816-R818 PolarHBondContact O-N 3Å; S816-L819 PolarHBondContact O-N 3.36Å
817L43.2Very low40.6Very low81 Ų81111.1 Ų111.142%0.42454%0.538SS..THydrogen-bonded Turntrans-52.9-21.5179.8-68171.1000114.3L819 D821L817-L819 PolarHBondContact O-N 3.12Å; L817-D821 PolarHBondContact O-N 3.33Å
818R52.9Low41.2Very low171 Ų171108.7 Ų108.765%0.64552%0.522SS*.Hα-helixtrans-65.7-18.8-176.7-63.5-177.5175.5-148.2-8.5114.4R814 S815 S816 K822R814-R818 PolarHBondContact O-NE 3.17Å; S815-R818 WeakPolarHBondContact O-CB 3.49Å; S816-R818 PolarHBondContact O-N 3Å; R818-K822 VanDerWaalsContact O-CB 3.29Å; R818-K822 WeakPolarHBondContact O-CB 3.38Å; R818-K822 VanDerWaalsContact O-CG 3.23Å; R818-K822 WeakPolarHBondContact O-CG 3.38Å; R818-K822 PolarHBondContact O-N 3.13Å; R818-K822 VanDerWaalsContact O-N 3.08Å
819L47Very low41.9Very low30 Ų30107 Ų10716%0.15751%0.508CS..Hα-helixtrans-72.1-58.5-176.2-169.371.5000111.8L58 S816 L817 D821 K822 L823 L886L58-L819 HydrophobicContact CD1-CD2 3.99Å; S816-L819 PolarHBondContact O-N 3.36Å; L817-L819 PolarHBondContact O-N 3.12Å; L819-D821 VanDerWaalsContact C-N 3.32Å; L819-D821 PolarHBondContact O-N 2.6Å; L819-K822 WeakPolarHBondContact O-CB 3.46Å; L819-K822 PolarHBondContact O-N 3.13Å; L819-L823 HydrophobicContact CG-CD1 4.48Å; L819-L823 PolarHBondContact O-N 2.75Å; L819-L886 HydrophobicContact CD1-CB 3.84Å; L819-L886 HydrophobicContact CD1-CD1 3.89Å; L819-L886 HydrophobicContact CD1-CD2 4.18Å; L819-L886 HydrophobicContact CD1-CG 4.18Å
820F51.2Low42Very low17 Ų17108.3 Ų108.38%0.07550%0.501CS..Hα-helixtrans-63.8-37.9177.8-66.9-82.5000111.5L36 L58 Q61 A62 W65 K822 L823 K824L36-F820 HydrophobicContact CD2-CD1 4.15Å; L36-F820 HydrophobicContact CD2-CE1 4.15Å; L36-F820 HydrophobicContact CG-CE1 4.15Å; L58-F820 HydrophobicContact CD1-CZ 4.3Å; Q61-F820 HydrophobicContact CB-CE2 4.13Å; A62-F820 HydrophobicContact CB-CZ 4.14Å; W65-F820 HydrophobicContact CB-CD2 4.41Å; W65-F820 HydrophobicContact CG-CD2 4.44Å; F820-K822 VanDerWaalsContact C-N 3.34Å; F820-K822 PolarHBondContact O-N 3.23Å; F820-L823 PolarHBondContact O-N 3.27Å; F820-K824 WeakPolarHBondContact O-CB 3.17Å; F820-K824 PolarHBondContact O-N 3.39Å
821D52.2Low42.5Very low73 Ų73104.6 Ų104.639%0.3949%0.485SS..Hα-helixtrans-59.9-39173.6-119.836.6000113.2L817 L819 R825L817-D821 PolarHBondContact O-N 3.33Å; L819-D821 VanDerWaalsContact C-N 3.32Å; L819-D821 PolarHBondContact O-N 2.6Å; D821-R825 WeakPolarHBondContact O-CD 3.27Å; D821-R825 WeakPolarHBondContact O-CG 3.47Å; D821-R825 PolarHBondContact O-N 2.86Å; D821-R825 IonicContact OD2-CZ 3.61Å; D821-R825 IonicContact OD2-NE 3.66Å; D821-R825 IonicContact OD2-NH2 2.85Å; D821-R825 PolarHBondContact OD2-NH2 3.34Å
822K53.5Low42.8Very low83 Ų8399.2 Ų99.236%0.36148%0.475SS..Hα-helixtrans-67-49.6173.9-88.5173.7159-168.20111.5R818 L819 F820 K824 R825 N826 L886R818-K822 VanDerWaalsContact O-CB 3.29Å; R818-K822 WeakPolarHBondContact O-CB 3.38Å; R818-K822 VanDerWaalsContact O-CG 3.23Å; R818-K822 WeakPolarHBondContact O-CG 3.38Å; R818-K822 PolarHBondContact O-N 3.13Å; R818-K822 VanDerWaalsContact O-N 3.08Å; L819-K822 WeakPolarHBondContact O-CB 3.46Å; L819-K822 PolarHBondContact O-N 3.13Å; F820-K822 VanDerWaalsContact C-N 3.34Å; F820-K822 PolarHBondContact O-N 3.23Å; K822-K824 VanDerWaalsContact C-N 3.31Å; K822-K824 PolarHBondContact O-N 3.36Å; K822-R825 PolarHBondContact O-N 3.05Å; K822-R825 VanDerWaalsContact O-N 3.14Å; K822-N826 WeakPolarHBondContact O-CB 3.4Å; K822-N826 VanDerWaalsContact O-CG 3.26Å; K822-N826 PolarHBondContact O-N 3.34Å; K822-L886 PolarHBondContact NZ-O 3.23Å
823L47Very low42.9Very low44 Ų4496.6 Ų96.623%0.2346%0.464CS..Hα-helixtrans-59.3-44.2-178.4-70.4168.9000110.8L36 L819 F820 R825 N826 Q827L36-L823 HydrophobicContact CD2-CD1 4.11Å; L819-L823 HydrophobicContact CG-CD1 4.48Å; L819-L823 PolarHBondContact O-N 2.75Å; F820-L823 PolarHBondContact O-N 3.27Å; L823-R825 VanDerWaalsContact C-N 3.34Å; L823-R825 PolarHBondContact O-N 2.84Å; L823-N826 PolarHBondContact O-N 2.79Å; L823-Q827 WeakPolarHBondContact O-CG 3.42Å; L823-Q827 PolarHBondContact O-N 3.14Å
824K50.4Low42.7Very low93 Ų9397.4 Ų97.440%0.40447%0.467SS..Hα-helixtrans-61.4-36.3175.7-168.4161.5-178.9166.90113.1N34 F820 K822 S828N34-K824 PolarHBondContact OD1-NZ 3.49Å; F820-K824 WeakPolarHBondContact O-CB 3.17Å; F820-K824 PolarHBondContact O-N 3.39Å; K822-K824 VanDerWaalsContact C-N 3.31Å; K822-K824 PolarHBondContact O-N 3.36Å; K824-S828 PolarHBondContact O-OG 3.14Å
825R52.1Low42.5Very low159 Ų15991.4 Ų91.460%0.646%0.459SS*.Hα-helixtrans-77-31.9175-69.6171.1-159.9-146.27.5113.7D821 K822 L823 S828D821-R825 WeakPolarHBondContact O-CD 3.27Å; D821-R825 WeakPolarHBondContact O-CG 3.47Å; D821-R825 PolarHBondContact O-N 2.86Å; D821-R825 IonicContact OD2-CZ 3.61Å; D821-R825 IonicContact OD2-NE 3.66Å; D821-R825 IonicContact OD2-NH2 2.85Å; D821-R825 PolarHBondContact OD2-NH2 3.34Å; K822-R825 PolarHBondContact O-N 3.05Å; K822-R825 VanDerWaalsContact O-N 3.14Å; L823-R825 VanDerWaalsContact C-N 3.34Å; L823-R825 PolarHBondContact O-N 2.84Å; R825-S828 PolarHBondContact O-OG 2.83Å; R825-S828 VanDerWaalsContact O-OG 3.07Å
826N46.8Very low42Very low75 Ų7591.1 Ų91.140%0.40146%0.457SS..Hα-helixtrans-78.2-36.6179.5-69.5-9.2000111.6K822 L823 Q829 F830K822-N826 WeakPolarHBondContact O-CB 3.4Å; K822-N826 VanDerWaalsContact O-CG 3.26Å; K822-N826 PolarHBondContact O-N 3.34Å; L823-N826 PolarHBondContact O-N 2.79Å; N826-Q829 PolarHBondContact O-N 2.9Å; N826-F830 PolarHBondContact O-N 3.21Å
827Q44.9Very low41.5Very low67 Ų6794.6 Ų94.631%0.31348%0.477SS..Hα-helixtrans-64.8-40.6175.8-77.3-179.1-15.400112.6L823 Q829 F830 F831L823-Q827 WeakPolarHBondContact O-CG 3.42Å; L823-Q827 PolarHBondContact O-N 3.14Å; Q827-Q829 VanDerWaalsContact C-N 3.28Å; Q827-Q829 PolarHBondContact O-N 2.66Å; Q827-F830 WeakPolarHBondContact O-CB 3.37Å; Q827-F830 PolarHBondContact O-N 3.36Å; Q827-F831 WeakPolarHBondContact O-CD2 3.41Å; Q827-F831 PolarHBondContact O-N 2.87Å
828S40.6Very low40.6Very low55 Ų55102.3 Ų102.339%0.38550%0.5SS..Hα-helixtrans-66.1-29178.8600000113.2K824 R825K824-S828 PolarHBondContact O-OG 3.14Å; R825-S828 PolarHBondContact O-OG 2.83Å; R825-S828 VanDerWaalsContact O-OG 3.07Å
829Q40Very low39.3Very low131 Ų13199.2 Ų99.261%0.61251%0.505SS*.Hα-helixtrans-71.3-32.6169.7-68.4-174.6-8.600112.7N826 Q827 N832N826-Q829 PolarHBondContact O-N 2.9Å; Q827-Q829 VanDerWaalsContact C-N 3.28Å; Q827-Q829 PolarHBondContact O-N 2.66Å; Q829-N832 PolarHBondContact O-N 3.33Å
830F30.5Very low38.5Very low132 Ų132103.4 Ų103.458%0.57954%0.537SS*.Hα-helixtrans-66.3-44.2179.9-128.2-88.4000112.4N826 Q827 N832 M833 T834N826-F830 PolarHBondContact O-N 3.21Å; Q827-F830 WeakPolarHBondContact O-CB 3.37Å; Q827-F830 PolarHBondContact O-N 3.36Å; F830-N832 VanDerWaalsContact C-N 3.29Å; F830-N832 PolarHBondContact O-N 3.23Å; F830-M833 PolarHBondContact O-N 3.36Å; F830-M833 VanDerWaalsContact O-N 3.08Å; F830-T834 PolarHBondContact O-N 2.78Å
831F36.3Very low37.2Very low120 Ų120108.5 Ų108.553%0.52657%0.573SS.*Hα-helixtrans-67.2-27.5179-79.1-76.1000113.5Q827 M833 T834Q827-F831 WeakPolarHBondContact O-CD2 3.41Å; Q827-F831 PolarHBondContact O-N 2.87Å; F831-M833 PolarHBondContact O-N 3.02Å; F831-T834 WeakPolarHBondContact CA-OG1 3.24Å; F831-T834 PolarHBondContact O-N 3.22Å; F831-T834 PolarHBondContact O-OG1 2.99Å
832N34.2Very low36Very low132 Ų132117.5 Ų117.571%0.70660%0.601SS**Hα-helixtrans-71.2-9.4172.7-77.1-2000114.1Q829 F830Q829-N832 PolarHBondContact O-N 3.33Å; F830-N832 VanDerWaalsContact C-N 3.29Å; F830-N832 PolarHBondContact O-N 3.23Å
833M29.1Very low34.7Very low138 Ų138117.2 Ų117.268%0.6862%0.622SS**Hα-helixtrans-97.5-21169.8-62.6-165.1-165.600113.3F830 F831 S835 S836F830-M833 PolarHBondContact O-N 3.36Å; F830-M833 VanDerWaalsContact O-N 3.08Å; F831-M833 PolarHBondContact O-N 3.02Å; M833-S835 VanDerWaalsContact C-N 3.31Å; M833-S835 PolarHBondContact O-N 2.82Å; M833-S836 PolarHBondContact O-OG 2.96Å; M833-S836 VanDerWaalsContact O-OG 3.06Å
834T29.5Very low33.7Very low81 Ų81124 Ų12450%0.49765%0.652SS.*Hα-helixtrans-78-12.7-179.246.60000114.2F830 F831F830-T834 PolarHBondContact O-N 2.78Å; F831-T834 WeakPolarHBondContact CA-OG1 3.24Å; F831-T834 PolarHBondContact O-N 3.22Å; F831-T834 PolarHBondContact O-OG1 2.99Å
835S31.4Very low32.5Very low101 Ų101127.3 Ų127.371%0.70667%0.674SS**THydrogen-bonded Turntrans-77.2-16.3174.954.10000114.2M833M833-S835 VanDerWaalsContact C-N 3.31Å; M833-S835 PolarHBondContact O-N 2.82Å
836S30.4Very low31.3Very low85 Ų85127.5 Ų127.559%0.59469%0.685SS**SBendtrans-98.9-2-178.660.50000114.8M833M833-S836 PolarHBondContact O-OG 2.96Å; M833-S836 VanDerWaalsContact O-OG 3.06Å
837V27.7Very low30.8Very low119 Ų119129 Ų12972%0.72170%0.699SS**  trans-118.557.7-174.3-165.20000111.5
838R25.3Very low29.7Very low242 Ų242132.9 Ų132.991%0.91373%0.727SS**  trans-133.942.7169.3-84.9-168169.5-179-1.9113.1
839S25.8Very low29Very low107 Ų107134.9 Ų134.975%0.74875%0.747SS**SBendtrans-151.957.5176.962.60000115.5
840S28.8Very low28.1Very low118 Ų118136.9 Ų136.983%0.82576%0.758SS**  trans-173.8117.4152.449.70000112.8
841C25Very low27.7Very low124 Ų124138 Ų13884%0.83877%0.769SS**  trans-128.2111.3165.7-60.90000109.8
842R26.4Very low27.1Very low262 Ų262136.8 Ų136.899%0.98978%0.782SS**  trans164.3143.3159-95158.1-173.4-150.61109.9
843G26.4Very low26.8Very low76 Ų76136.5 Ų136.578%0.78479%0.79SS**  trans12282.6160.800000118.3
844E26.4Very low26.6Very low188 Ų188138.7 Ų138.788%0.87980%0.799SS**  trans27.5114.8137.4-64.2171.3173.400122.8
845L25.7Very low26.3Very low162 Ų162140 Ų14085%0.84881%0.811SS**  31.7115.5121.9-80.4163.8000121.8
846I25.4Very low26.1Very low163 Ų163142.5 Ų142.584%0.83682%0.821SS**  164.5145.9119.5-87.7161.9000111.2
847P36.6Very low25.7Very low107 Ų107144.8 Ų144.870%0.69584%0.836SS**  trans-114.4160.1-169.340.6-32.9000116.4
848T23.3Very low25.6Very low148 Ų148142.4 Ų142.491%0.90884%0.835SS**  trans175.9169.5135.824.40000114.6
849A25.2Very low25.5Very low96 Ų96135.3 Ų135.379%0.79383%0.829SS**  trans81.996.7153.300000122.2
850M21.5Very low25.5Very low174 Ų174137.5 Ų137.586%0.85784%0.837SS**  trans12.3141136.2-88-174.6167.400124.8
851L22.4Very low25.5Very low155 Ų155137.4 Ų137.481%0.81283%0.832SS**  trans88.2142.5133.6-78.4168.1000122.9
852A22.4Very low25.4Very low95 Ų95138.9 Ų138.979%0.78583%0.828SS**  trans70.2109155.700000121
853S28.5Very low25.4Very low126 Ų126132.3 Ų132.388%0.88182%0.822SS**  -155.1145.5123.759.40000111.3
854Q24.2Very low25.4Very low184 Ų184136.6 Ų136.686%0.8682%0.822SS**  trans-108160.4170.7-77.1-177.1-31.900110
855S24.3Very low25.6Very low108 Ų108133.7 Ų133.776%0.75582%0.822SS**  trans55.2119.3155.862.60000119.7
856V26.5Very low25.8Very low153 Ų153132 Ų13293%0.92782%0.824SS**  trans-121132.5133.9176.50000106.9
857C22.9Very low26Very low133 Ų133128.1 Ų128.190%0.89982%0.824SS**  trans-148.9134.9175.7-169.10000110
858G24.2Very low25.5Very low69 Ų69128 Ų12871%0.71183%0.826SS**  trans148.1142.5-17900000111.6
859A24.8Very low25.7Very low94 Ų94127.6 Ų127.678%0.77782%0.819SS**  cis-158.3148.4-8.500000111.4
860V25.2Very low26Very low152 Ų152132.2 Ų132.292%0.92182%0.82SS**  trans-142.5140151.8-177.60000106.9
861T28.1Very low26.2Very low117 Ų117129 Ų12972%0.71882%0.821SS**  trans-113.4144.2-165.648.30000114.8
862M22.6Very low26.6Very low155 Ų155129.3 Ų129.376%0.76482%0.822SS**  trans63.6110.4144.1-72.2-70.4145.600120.7
863S27.8Very low26.7Very low123 Ų123132.6 Ų132.686%0.8683%0.825SS**  -152.6147.1120.361.90000110.8
864H25.8Very low26.6Very low167 Ų167135.9 Ų135.977%0.77382%0.824SS**  trans-117.4136.6179.8-88.2-94.9000110.8
865S31.1Very low26.7Very low127 Ų127132.3 Ų132.389%0.88882%0.816SS**  trans-161145.6145.959.10000111.2
866S28.7Very low26.9Very low125 Ų125132.4 Ų132.487%0.87481%0.814SS**  trans-103.5148.5-178.452.50000112.2
867G29.7Very low26.8Very low83 Ų83136.9 Ų136.986%0.85681%0.814SS**  trans-166.5150.8171.400000111.5
868S27.3Very low27.1Very low105 Ų105138.9 Ų138.973%0.73481%0.81SS**  trans-115.9172.4-166.156.50000115.1
869D27.3Very low27Very low139 Ų139146.5 Ų146.574%0.74382%0.818SS**  trans97145.4147.8-70.5-60.1000123.1
870K31.8Very low27Very low192 Ų192148.3 Ų148.384%0.83582%0.819SS**  trans69.486164.2-70.3164.2-174172.20117.8
871A25.3Very low26.9Very low106 Ų106152.3 Ų152.388%0.87682%0.818SS**  trans-67.8136.2156.400000111.6
872I29.8Very low26.7Very low162 Ų162153.7 Ų153.783%0.83183%0.825SS**  trans-130137.6166.2-67-179000108.1
873I25.1Very low26.8Very low164 Ų164152.1 Ų152.184%0.84183%0.828SS**  trans-78.4124.9-169.2-60.9164000111.8
874K25.9Very low26.8Very low196 Ų196151.5 Ų151.585%0.85282%0.824SS**  trans-166.3160147.3-106.8152.2-172.4177.30111.5
875P27.1Very low26.8Very low108 Ų108151 Ų15170%0.70183%0.826SS**  trans-83160.3-150.531.5-37.4000115.8R877P875-R877 PolarHBondContact O-N 2.85Å
876P28Very low26.7Very low110 Ų110149.8 Ų149.871%0.71481%0.809SS**  trans-73.4116.1-174.829.4-35.3000113.1H878P876-H878 PolarHBondContact O-N 3.33Å
877R25.2Very low26.6Very low247 Ų247151 Ų15193%0.93281%0.806SS**  trans-90.188.4161.2-78.8-177.3167.4-179.9-3.7109.8P875 R879P875-R877 PolarHBondContact O-N 2.85Å; R877-R879 PolarHBondContact O-N 3.29Å; R877-R879 VanDerWaalsContact O-N 3.15Å
878H27.9Very low26.4Very low176 Ų176154.6 Ų154.682%0.81580%0.803SS**  trans-68.6109.5169.7-84.3-79.3000110.8P876P876-H878 PolarHBondContact O-N 3.33Å
879R22.7Very low26.3Very low229 Ų229157.3 Ų157.386%0.86481%0.807SS**  trans-132.8148.1161.8-90.5-170.4168.4-168.4-4.4109R877R877-R879 PolarHBondContact O-N 3.29Å; R877-R879 VanDerWaalsContact O-N 3.15Å
880T24.2Very low26.3Very low132 Ų132158.4 Ų158.481%0.8181%0.811SS**  trans66.5121.9-175.178.40000112.6
881R24.3Very low26Very low235 Ų235156.3 Ų156.389%0.88781%0.81SS**  cis-154.3120.444.2-68.5172.2172.4-176.7-3.7111.6
882V23.3Very low26Very low146 Ų146159.7 Ų159.789%0.88581%0.805SS**  trans-135.9102.1158.2-179.70000106.5
883C24.6Very low25.7Very low122 Ų122159.5 Ų159.582%0.82480%0.803SS**  trans-168.950.8-177.5-116.60000111.4
884S27Very low25.8Very low110 Ų110159.2 Ų159.277%0.76980%0.8SS**  trans-155.851.5-176.460.70000113
885L26.3Very low25.8Very low157 Ų157156.1 Ų156.182%0.82280%0.796SS**  trans-145.427.5164.4-113.7168.7000112
886L28.7Very low25.6Very low101 Ų101160.5 Ų160.553%0.52981%0.805SS.*  trans-152.90170.6-85.7164.5000106.9L819 K822L819-L886 HydrophobicContact CD1-CB 3.84Å; L819-L886 HydrophobicContact CD1-CD1 3.89Å; L819-L886 HydrophobicContact CD1-CD2 4.18Å; L819-L886 HydrophobicContact CD1-CG 4.18Å; K822-L886 PolarHBondContact NZ-O 3.23Å

Retrieved 886 of 886 residues in 439.6 ms (Link to these results)

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