A0A087YE74_POEFO Loading...

E3 ubiquitin-protein ligase Midline-1

Has E3 ubiquitin ligase activity towards IGBP1, promoting its monoubiquitination, which results in deprotection of the catalytic subunit of protein phosphatase PP2A, and its subsequent degradation by polyubiquitination.

AlphaFold DB , UniProt , Accession A0A087YE74, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 687 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
1M44.5Very low69.8Low177 Ų17784.5 Ų84.587%0.87246%0.459SS*.  036.50-111.2161.6-80.800111.2
2D47.4Very low71.5Confident123 Ų12383.1 Ų83.166%0.65845%0.45SS*.Hα-helixtrans-101-23.2-130.3-34.3-74.6000112.3L4 E5 S6D2-L4 VanDerWaalsContact C-N 3.34Å; D2-E5 PolarHBondContact O-N 3.43Å; D2-S6 PolarHBondContact O-N 2.86Å
3T52.7Low72.8Confident115 Ų11579.8 Ų79.871%0.70644%0.436SS*.Hα-helixtrans-62.8-39.5170.350.90000112.1S6 E7T3-S6 PolarHBondContact O-N 3.29Å; T3-S6 PolarHBondContact O-OG 3.18Å; T3-E7 PolarHBondContact O-N 3Å
4L59.7Low73.9Confident88 Ų8883.8 Ų83.846%0.46146%0.456SS..Hα-helixtrans-72.7-31.3-179.7-166.770.8000111.7D2 E7 L8 V87D2-L4 VanDerWaalsContact C-N 3.34Å; L4-E7 PolarHBondContact O-N 3.33Å; L4-L8 HydrophobicContact CG-CD1 4.18Å; L4-L8 VanDerWaalsContact O-CG 3.25Å; L4-L8 WeakPolarHBondContact O-CG 3.38Å; L4-L8 PolarHBondContact O-N 3.33Å; L4-V87 HydrophobicContact CD2-CG2 4.49Å
5E67Low74.8Confident91 Ų9187.5 Ų87.543%0.42547%0.469SS..Hα-helixtrans-69.9-36.5177-66.2-178.1170.300111.4D2 E7 L8 T9D2-E5 PolarHBondContact O-N 3.43Å; E5-E7 VanDerWaalsContact C-N 3.28Å; E5-E7 PolarHBondContact O-N 2.79Å; E5-L8 PolarHBondContact O-N 3.11Å; E5-L8 VanDerWaalsContact O-N 3.1Å; E5-T9 VanDerWaalsContact O-CG2 3.29Å; E5-T9 WeakPolarHBondContact O-CG2 3.48Å; E5-T9 PolarHBondContact O-N 3.03Å; E5-T9 PolarHBondContact O-OG1 3.08Å; E5-T9 VanDerWaalsContact O-OG1 3.12Å
6S68.4Low75.5Confident81 Ų8185.6 Ų85.657%0.56646%0.458SS*.Hα-helixtrans-66.9-25.7174.575.90000113.8D2 T3 T9D2-S6 PolarHBondContact O-N 2.86Å; T3-S6 PolarHBondContact O-N 3.29Å; T3-S6 PolarHBondContact O-OG 3.18Å; S6-T9 PolarHBondContact O-OG1 3.28Å
7E78.4Confident76.2Confident143 Ų14381.6 Ų81.667%0.66844%0.436SS*.Hα-helixtrans-79.7-16.5172.4-67.6-176.4175.500113.6T3 L4 E5T3-E7 PolarHBondContact O-N 3Å; L4-E7 PolarHBondContact O-N 3.33Å; E5-E7 VanDerWaalsContact C-N 3.28Å; E5-E7 PolarHBondContact O-N 2.79Å
8L85.2Confident76.7Confident9 Ų985.9 Ų85.95%0.04745%0.453CS..SBendtrans-107.35.4-177.2-63.1176.7000113.8L4 E5 L16 F17 L80 I83 I84 V87L4-L8 HydrophobicContact CG-CD1 4.18Å; L4-L8 VanDerWaalsContact O-CG 3.25Å; L4-L8 WeakPolarHBondContact O-CG 3.38Å; L4-L8 PolarHBondContact O-N 3.33Å; E5-L8 PolarHBondContact O-N 3.11Å; E5-L8 VanDerWaalsContact O-N 3.1Å; L8-L16 HydrophobicContact CB-CD2 3.81Å; L8-L16 WeakPolarHBondContact O-CA 3.32Å; L8-L16 WeakPolarHBondContact O-CD2 3.28Å; L8-F17 WeakPolarHBondContact O-CD2 3.29Å; L8-F17 PolarHBondContact O-N 2.8Å; L8-F17 VanDerWaalsContact O-N 3.16Å; L8-L80 HydrophobicContact CD2-CD1 3.49Å; L8-L80 VanDerWaalsContact CD2-CD1 3.49Å; L8-I83 HydrophobicContact CD1-CG2 3.99Å; L8-I83 HydrophobicContact CD2-CB 4.42Å; L8-I83 HydrophobicContact CD2-CG2 3.75Å; L8-I84 HydrophobicContact CB-CG1 4.25Å; L8-I84 HydrophobicContact CD2-CG1 4.13Å; L8-V87 HydrophobicContact CD1-CG2 3.92Å
9T87.6Confident77.2Confident42 Ų4284 Ų8426%0.25844%0.443SS..BIsolated β-bridgetrans-102.1146.2179.742.40000112.6E5 S6 L14 E15 L16 F17E5-T9 VanDerWaalsContact O-CG2 3.29Å; E5-T9 WeakPolarHBondContact O-CG2 3.48Å; E5-T9 PolarHBondContact O-N 3.03Å; E5-T9 PolarHBondContact O-OG1 3.08Å; E5-T9 VanDerWaalsContact O-OG1 3.12Å; S6-T9 PolarHBondContact O-OG1 3.28Å; T9-L14 WeakPolarHBondContact CB-O 3.07Å; T9-L14 WeakPolarHBondContact CG2-O 3.38Å; T9-E15 CarbonylContact C-O 3.53Å; T9-E15 WeakPolarHBondContact CA-O 3.15Å; T9-L16 HydrophobicContact CG2-CD2 4.23Å; T9-F17 WeakPolarHBondContact O-CE2 3.22Å; T9-F17 VanDerWaalsContact O-CZ 3.28Å; T9-F17 WeakPolarHBondContact O-CZ 3.39Å
10C89.3Confident77.8Confident1 Ų180 Ų801%0.00742%0.422CS..  trans-86.5125.6-176.4172.90000111.3I12 C13 L14 E15 F17 C30C10-I12 PolarHBondContact O-N 3.37Å; C10-C13 VanDerWaalsContact CB-SG 3.56Å; C10-C13 PolarHBondContact O-N 2.83Å; C10-L14 WeakPolarHBondContact O-CA 3.16Å; C10-L14 PolarHBondContact O-N 3.5Å; C10-E15 PolarHBondContact N-O 2.67Å; C10-F17 HydrophobicContact CB-CD1 3.58Å; C10-F17 HydrophobicContact CB-CE1 3.59Å; C10-F17 HydrophobicContact CB-CG 4.17Å; C10-F17 HydrophobicContact CB-CZ 4.21Å; C10-C30 WeakPolarHBondContact CB-SG 3.18Å; C10-C30 PolarHBondContact SG-SG 3.23Å
11P88.1Confident78.3Confident59 Ų5976.2 Ų76.238%0.38340%0.402SS..THydrogen-bonded Turntrans-71.418-172.231.3-38.7000115.4L29P11-L29 HydrophobicContact CG-CD2 3.95Å
12I89.5Confident80.5Confident68 Ų6870.7 Ų70.735%0.34938%0.376SS..THydrogen-bonded Turntrans-127.6-33179.3-65.7-65.2000112.5C10 L29 C33 I37 P57C10-I12 PolarHBondContact O-N 3.37Å; I12-L29 HydrophobicContact CG1-CD2 3.88Å; I12-C33 HydrophobicContact CB-CB 3.9Å; I12-C33 HydrophobicContact CG2-CB 3.69Å; I12-I37 HydrophobicContact CD1-CD1 4.02Å; I12-I37 HydrophobicContact CG1-CD1 4.12Å; I12-P57 HydrophobicContact CD1-CB 3.8Å; I12-P57 HydrophobicContact CD1-CG 3.82Å; I12-P57 HydrophobicContact CG1-CB 4.47Å; I12-P57 HydrophobicContact CG1-CG 3.96Å
13C88.8Confident82.4Confident40 Ų4065 Ų6527%0.2735%0.346SS..THydrogen-bonded Turntrans-112.1-9.917553.30000113.5C10 E15C10-C13 VanDerWaalsContact CB-SG 3.56Å; C10-C13 PolarHBondContact O-N 2.83Å; C13-E15 PolarHBondContact O-N 2.82Å
14L87.4Confident83.9Confident136 Ų13663.8 Ų63.871%0.71234%0.339SS*.  trans62.3-13.8-178.3-50.1-178.9000115.5T9 C10T9-L14 WeakPolarHBondContact CB-O 3.07Å; T9-L14 WeakPolarHBondContact CG2-O 3.38Å; C10-L14 WeakPolarHBondContact O-CA 3.16Å; C10-L14 PolarHBondContact O-N 3.5Å
15E87.9Confident85.2Confident139 Ų13960.8 Ų60.865%0.6533%0.325SS*.SBendtrans-66.2163163.8-58-57.9156.200113.2T9 C10 C13T9-E15 CarbonylContact C-O 3.53Å; T9-E15 WeakPolarHBondContact CA-O 3.15Å; C10-E15 PolarHBondContact N-O 2.67Å; C13-E15 PolarHBondContact O-N 2.82Å
16L86.1Confident86.3Confident58 Ų5860.3 Ų60.330%0.30434%0.337SS..BIsolated β-bridgetrans-52.9148.9169.2-68.7172.8000111.6L8 T9 E18 I84 Q88L8-L16 HydrophobicContact CB-CD2 3.81Å; L8-L16 WeakPolarHBondContact O-CA 3.32Å; L8-L16 WeakPolarHBondContact O-CD2 3.28Å; T9-L16 HydrophobicContact CG2-CD2 4.23Å; L16-E18 PolarHBondContact O-N 2.72Å; L16-I84 HydrophobicContact CB-CG2 4.49Å; L16-I84 HydrophobicContact CD1-CG2 4.46Å; L16-Q88 HydrophobicContact CD1-CG 4.43Å
17F88Confident87.3Confident17 Ų1759.6 Ų59.68%0.07533%0.325CS..PPolyproline II helixtrans-63.2128.4-178.8-68.2-87000113.5L8 T9 C10 P20 S28 L80 I84L8-F17 WeakPolarHBondContact O-CD2 3.29Å; L8-F17 PolarHBondContact O-N 2.8Å; L8-F17 VanDerWaalsContact O-N 3.16Å; T9-F17 WeakPolarHBondContact O-CE2 3.22Å; T9-F17 VanDerWaalsContact O-CZ 3.28Å; T9-F17 WeakPolarHBondContact O-CZ 3.39Å; C10-F17 HydrophobicContact CB-CD1 3.58Å; C10-F17 HydrophobicContact CB-CE1 3.59Å; C10-F17 HydrophobicContact CB-CG 4.17Å; C10-F17 HydrophobicContact CB-CZ 4.21Å; F17-P20 HydrophobicContact CB-CB 3.93Å; F17-P20 HydrophobicContact CB-CG 4.25Å; F17-P20 HydrophobicContact CD1-CB 4.17Å; F17-P20 HydrophobicContact CG-CB 4.22Å; F17-S28 WeakPolarHBondContact CE1-O 3.48Å; F17-L80 HydrophobicContact CD1-CD2 4.5Å; F17-L80 HydrophobicContact CD2-CD1 4.29Å; F17-L80 HydrophobicContact CD2-CD2 3.64Å; F17-L80 HydrophobicContact CD2-CG 4.16Å; F17-L80 HydrophobicContact CE2-CD2 3.86Å; F17-L80 HydrophobicContact CG-CD2 4Å; F17-L80 HydrophobicContact CZ-CD2 4.38Å; F17-I84 HydrophobicContact CB-CD1 3.62Å; F17-I84 HydrophobicContact CD2-CD1 4.22Å; F17-I84 HydrophobicContact CG-CD1 4.44Å
18E84.9Confident87.9Confident159 Ų15953.6 Ų53.674%0.74330%0.299SS*.SBendtrans-114.5118.4172.7-174.7-177.8-15000108.9L16 C30L16-E18 PolarHBondContact O-N 2.72Å; E18-C30 PolarHBondContact N-SG 2.77Å; E18-C30 VanDerWaalsContact O-CA 3.26Å; E18-C30 WeakPolarHBondContact O-CA 3.44Å; E18-C30 WeakPolarHBondContact O-CB 3.35Å
19D85.4Confident88.2Confident50 Ų5053.2 Ų53.227%0.26730%0.296SS..SBendtrans4667.2-169-166.924.3000113.4L21 F31 R76D19-L21 PolarHBondContact O-N 2.7Å; D19-F31 HydrophobicContact CB-CB 4.08Å; D19-F31 PolarHBondContact O-N 2.8Å; D19-R76 VanDerWaalsContact CG-NE 3.31Å; D19-R76 VanDerWaalsContact OD1-CD 3.22Å; D19-R76 WeakPolarHBondContact OD1-CD 3.32Å; D19-R76 IonicContact OD1-CZ 3.75Å; D19-R76 IonicContact OD1-NE 2.66Å; D19-R76 PolarHBondContact OD1-NE 3.09Å; D19-R76 IonicContact OD1-NH2 3.92Å; D19-R76 IonicContact OD2-CZ 2.82Å; D19-R76 VanDerWaalsContact OD2-CZ 3.32Å; D19-R76 IonicContact OD2-NE 3.13Å; D19-R76 PolarHBondContact OD2-NE 3.15Å; D19-R76 VanDerWaalsContact OD2-NE 3.09Å; D19-R76 IonicContact OD2-NH2 2.67Å; D19-R76 PolarHBondContact OD2-NH2 3.4Å
20P90Very high88.5Confident3 Ų351.5 Ų51.52%0.01929%0.286CS..EExtended strand (participates in β ladder)trans-67.3119.8-176.824.8-31.9000112F17 L29 R76 N77 L80 Q81F17-P20 HydrophobicContact CB-CB 3.93Å; F17-P20 HydrophobicContact CB-CG 4.25Å; F17-P20 HydrophobicContact CD1-CB 4.17Å; F17-P20 HydrophobicContact CG-CB 4.22Å; P20-L29 CarbonylContact C-O 3.51Å; P20-L29 WeakPolarHBondContact CA-O 3.49Å; P20-R76 CarbonylContact O-C 3.51Å; P20-R76 WeakPolarHBondContact O-CA 3.4Å; P20-N77 HydrophobicContact CB-CB 4.12Å; P20-N77 HydrophobicContact CG-CB 4.25Å; P20-N77 PolarHBondContact O-N 2.79Å; P20-L80 HydrophobicContact CB-CD2 3.93Å; P20-L80 HydrophobicContact CB-CG 4.47Å; P20-L80 HydrophobicContact CG-CB 4.39Å; P20-L80 HydrophobicContact CG-CD2 4.36Å; P20-L80 HydrophobicContact CG-CG 4.37Å; P20-Q81 HydrophobicContact CG-CB 4.34Å
21L88.4Confident88.4Confident1 Ų153.8 Ų53.81%0.00530%0.296CS..EExtended strand (participates in β ladder)trans-83.7129.7165.2-65.8179.5000110.4D19 S28 L29 F31 A34 L71 L74 R76D19-L21 PolarHBondContact O-N 2.7Å; L21-S28 VanDerWaalsContact O-CA 3.26Å; L21-S28 WeakPolarHBondContact O-CA 3.34Å; L21-L29 PolarHBondContact N-O 3.1Å; L21-L29 PolarHBondContact O-N 3.33Å; L21-L29 VanDerWaalsContact O-N 3.09Å; L21-F31 HydrophobicContact CD1-CB 4.42Å; L21-F31 HydrophobicContact CD1-CD2 3.78Å; L21-F31 HydrophobicContact CD1-CE2 4.5Å; L21-F31 HydrophobicContact CD1-CG 4.43Å; L21-F31 HydrophobicContact CD2-CD2 4.1Å; L21-F31 HydrophobicContact CG-CB 4.37Å; L21-F31 HydrophobicContact CG-CD2 4.13Å; L21-A34 HydrophobicContact CD1-CB 4.2Å; L21-L71 HydrophobicContact CD1-CB 4.42Å; L21-L71 HydrophobicContact CD1-CD2 4.47Å; L21-L74 HydrophobicContact CB-CB 4.48Å; L21-L74 HydrophobicContact CD1-CB 4.34Å; L21-L74 HydrophobicContact CD1-CD1 4.07Å; L21-L74 HydrophobicContact CD2-CB 4.14Å; L21-R76 HydrophobicContact CD2-CG 4.11Å
22L89.4Confident88.2Confident62 Ų6252.7 Ų52.733%0.32530%0.296SS..EExtended strand (participates in β ladder)trans-84118.4169.3-176.464.3000109.7A26 K75 N77L22-A26 WeakPolarHBondContact CD1-O 3.4Å; L22-K75 PolarHBondContact N-O 3.43Å; L22-N77 HydrophobicContact CB-CB 4.14Å
23L87.9Confident88.3Confident4 Ų449.5 Ų49.52%0.02128%0.279CS..PPolyproline II helixtrans-81.8151178.4-57.7-177.2000111.2C25 A26 H27 L29 F54 C56 I63 L74L23-C25 PolarHBondContact O-N 3.26Å; L23-A26 WeakPolarHBondContact O-CA 3.5Å; L23-A26 PolarHBondContact O-N 2.96Å; L23-H27 VanDerWaalsContact CB-O 3.29Å; L23-H27 WeakPolarHBondContact CB-O 3.06Å; L23-H27 HydrophobicContact CD1-CB 4.41Å; L23-H27 WeakPolarHBondContact CG-O 3.4Å; L23-H27 PolarHBondContact N-O 3.45Å; L23-L29 HydrophobicContact CD1-CD1 4.07Å; L23-L29 HydrophobicContact CD1-CG 4.21Å; L23-F54 HydrophobicContact CD2-CZ 3.89Å; L23-C56 HydrophobicContact CD1-CB 3.96Å; L23-I63 HydrophobicContact CB-CD1 3.94Å; L23-I63 HydrophobicContact CD1-CD1 4.35Å; L23-I63 HydrophobicContact CD1-CG1 4.38Å; L23-I63 HydrophobicContact CD2-CG1 4.39Å; L23-I63 HydrophobicContact CD2-CG2 4.41Å; L23-L74 HydrophobicContact CD2-CD1 3.99Å
24P84.6Confident88.1Confident88 Ų8847.6 Ų47.657%0.57127%0.267SS*.THydrogen-bonded Turntrans-47.9-25.5168.8-33.734.1000116.2A26 Y61 I63 L74P24-A26 VanDerWaalsContact C-N 3.27Å; P24-A26 PolarHBondContact O-N 3.48Å; P24-Y61 HydrophobicContact CB-CE1 4.42Å; P24-I63 HydrophobicContact CG-CD1 4.48Å; P24-I63 HydrophobicContact CG-CG2 4.5Å; P24-L74 HydrophobicContact CG-CD2 4.49Å
25C87.6Confident88Confident25 Ų2545.8 Ų45.817%0.16925%0.254CS..THydrogen-bonded Turntrans-8719.2173.862.40000114.2L23 H27 C56 Y61L23-C25 PolarHBondContact O-N 3.26Å; C25-H27 PolarHBondContact O-N 2.79Å; C25-H27 PolarHBondContact O-ND1 2.8Å; C25-C56 VanDerWaalsContact SG-SG 3.66Å; C25-Y61 HydrophobicContact CB-CD1 3.93Å; C25-Y61 HydrophobicContact CB-CG 3.86Å
26A88.8Confident87.8Confident81 Ų8146.3 Ų46.367%0.66925%0.25SS*.SBendtrans61.9-4.4-177.300000117.4L22 L23 P24L22-A26 WeakPolarHBondContact CD1-O 3.4Å; L23-A26 WeakPolarHBondContact O-CA 3.5Å; L23-A26 PolarHBondContact O-N 2.96Å; P24-A26 VanDerWaalsContact C-N 3.27Å; P24-A26 PolarHBondContact O-N 3.48Å
27H90.4Very high87.7Confident67 Ų6744.7 Ų44.731%0.3124%0.241SC..  trans-77.1160.1173.9-66.178000111.6L23 C25 T58L23-H27 VanDerWaalsContact CB-O 3.29Å; L23-H27 WeakPolarHBondContact CB-O 3.06Å; L23-H27 HydrophobicContact CD1-CB 4.41Å; L23-H27 WeakPolarHBondContact CG-O 3.4Å; L23-H27 PolarHBondContact N-O 3.45Å; C25-H27 PolarHBondContact O-N 2.79Å; C25-H27 PolarHBondContact O-ND1 2.8Å; H27-T58 VanDerWaalsContact CD2-CB 3.44Å; H27-T58 WeakPolarHBondContact CD2-CB 3.18Å; H27-T58 VanDerWaalsContact CD2-CG2 3.47Å; H27-T58 WeakPolarHBondContact CD2-CG2 3.23Å
28S90.8Very high87.2Confident17 Ų1745.1 Ų45.112%0.11925%0.245CC..EExtended strand (participates in β ladder)trans-117152.3178.4-60.10000112.8F17 L21 N77F17-S28 WeakPolarHBondContact CE1-O 3.48Å; L21-S28 VanDerWaalsContact O-CA 3.26Å; L21-S28 WeakPolarHBondContact O-CA 3.34Å; S28-N77 PolarHBondContact OG-ND2 2.91Å
29L91.3Very high86.5Confident0 Ų041.1 Ų41.10%023%0.231CC..EExtended strand (participates in β ladder)trans-144.9144.7172.6-72.1179.4000110.4P11 I12 P20 L21 L23 A34 I37 F54 P57P11-L29 HydrophobicContact CG-CD2 3.95Å; I12-L29 HydrophobicContact CG1-CD2 3.88Å; P20-L29 CarbonylContact C-O 3.51Å; P20-L29 WeakPolarHBondContact CA-O 3.49Å; L21-L29 PolarHBondContact N-O 3.1Å; L21-L29 PolarHBondContact O-N 3.33Å; L21-L29 VanDerWaalsContact O-N 3.09Å; L23-L29 HydrophobicContact CD1-CD1 4.07Å; L23-L29 HydrophobicContact CD1-CG 4.21Å; L29-A34 HydrophobicContact CD1-CB 4.36Å; L29-I37 HydrophobicContact CD1-CD1 4.13Å; L29-F54 HydrophobicContact CD1-CE2 4.1Å; L29-P57 HydrophobicContact CD1-CG 4.24Å; L29-P57 HydrophobicContact CD2-CG 3.81Å
30C93.2Very high85.6Confident6 Ų642.4 Ų42.44%0.04124%0.243CC..EExtended strand (participates in β ladder)trans-57.3140.7166.7-52.60000110.5C10 E18 G32 C33 A34C10-C30 WeakPolarHBondContact CB-SG 3.18Å; C10-C30 PolarHBondContact SG-SG 3.23Å; E18-C30 PolarHBondContact N-SG 2.77Å; E18-C30 VanDerWaalsContact O-CA 3.26Å; E18-C30 WeakPolarHBondContact O-CA 3.44Å; E18-C30 WeakPolarHBondContact O-CB 3.35Å; C30-G32 VanDerWaalsContact C-N 3.3Å; C30-G32 PolarHBondContact O-N 3.12Å; C30-C33 HydrophobicContact CB-CB 4.03Å; C30-C33 WeakPolarHBondContact O-CA 3.37Å; C30-C33 WeakPolarHBondContact O-CB 3.3Å; C30-C33 PolarHBondContact O-N 3.43Å; C30-A34 PolarHBondContact O-N 2.9Å
31F88.1Confident84.2Confident50 Ų5047.5 Ų47.522%0.21927%0.267CS..Hα-helixtrans-50.7-48.5178-176.8-85.5000112.2D19 L21 C33 A34 H35 L71 E72D19-F31 HydrophobicContact CB-CB 4.08Å; D19-F31 PolarHBondContact O-N 2.8Å; L21-F31 HydrophobicContact CD1-CB 4.42Å; L21-F31 HydrophobicContact CD1-CD2 3.78Å; L21-F31 HydrophobicContact CD1-CE2 4.5Å; L21-F31 HydrophobicContact CD1-CG 4.43Å; L21-F31 HydrophobicContact CD2-CD2 4.1Å; L21-F31 HydrophobicContact CG-CB 4.37Å; L21-F31 HydrophobicContact CG-CD2 4.13Å; F31-C33 VanDerWaalsContact C-N 3.27Å; F31-C33 PolarHBondContact O-N 2.77Å; F31-A34 PolarHBondContact O-N 2.81Å; F31-H35 WeakPolarHBondContact O-CB 3.45Å; F31-H35 PolarHBondContact O-N 3.28Å; F31-L71 HydrophobicContact CE2-CB 4.17Å; F31-E72 HydrophobicContact CE2-CG 4.4Å; F31-E72 HydrophobicContact CZ-CG 4.45Å
32G84.4Confident82.5Confident36 Ų3649.6 Ų49.637%0.37128%0.281SS..Hα-helixtrans-64.8-25.4177.400000114.5C30 R36C30-G32 VanDerWaalsContact C-N 3.3Å; C30-G32 PolarHBondContact O-N 3.12Å; G32-R36 WeakPolarHBondContact O-CG 3.48Å; G32-R36 PolarHBondContact O-N 3.48Å; G32-R36 PolarHBondContact O-NE 3.34Å
33C90.4Very high80.6Confident1 Ų151 Ų511%0.00730%0.302CS..Hα-helixtrans-77.1-43.7175-70.50000111.7I12 C30 F31 H35 R36 I37I12-C33 HydrophobicContact CB-CB 3.9Å; I12-C33 HydrophobicContact CG2-CB 3.69Å; C30-C33 HydrophobicContact CB-CB 4.03Å; C30-C33 WeakPolarHBondContact O-CA 3.37Å; C30-C33 WeakPolarHBondContact O-CB 3.3Å; C30-C33 PolarHBondContact O-N 3.43Å; F31-C33 VanDerWaalsContact C-N 3.27Å; F31-C33 PolarHBondContact O-N 2.77Å; C33-H35 VanDerWaalsContact C-N 3.3Å; C33-H35 PolarHBondContact O-N 3.47Å; C33-R36 PolarHBondContact O-N 2.87Å; C33-R36 PolarHBondContact SG-NH2 2.85Å; C33-I37 WeakPolarHBondContact O-CG1 3.38Å; C33-I37 PolarHBondContact O-N 2.91Å; C33-I37 VanDerWaalsContact O-N 3.07Å
34A85.3Confident78.8Confident0 Ų056.3 Ų56.30%033%0.334CS..Hα-helixtrans-61-39.9171.600000111.7L21 L29 C30 F31 I37 L38 F54 L71L21-A34 HydrophobicContact CD1-CB 4.2Å; L29-A34 HydrophobicContact CD1-CB 4.36Å; C30-A34 PolarHBondContact O-N 2.9Å; F31-A34 PolarHBondContact O-N 2.81Å; A34-I37 PolarHBondContact O-N 2.94Å; A34-L38 PolarHBondContact O-N 3.15Å; A34-F54 HydrophobicContact CB-CZ 4.27Å; A34-L71 HydrophobicContact CB-CD1 4.14Å; A34-L71 HydrophobicContact CB-CD2 3.89Å
35H84.5Confident77Confident97 Ų9760.2 Ų60.245%0.44935%0.351SS..Hα-helixtrans-63.1-43.6175.1-171.9-88.7000112.6F31 C33 I37 L38 V39 L71F31-H35 WeakPolarHBondContact O-CB 3.45Å; F31-H35 PolarHBondContact O-N 3.28Å; C33-H35 VanDerWaalsContact C-N 3.3Å; C33-H35 PolarHBondContact O-N 3.47Å; H35-I37 PolarHBondContact O-N 3.45Å; H35-L38 PolarHBondContact O-N 3.19Å; H35-V39 WeakPolarHBondContact O-CG2 3.49Å; H35-V39 PolarHBondContact O-N 2.9Å; H35-L71 VanDerWaalsContact CA-CD1 3.46Å; H35-L71 HydrophobicContact CB-CD1 3.91Å
36R84.9Confident74.7Confident151 Ų15167.4 Ų67.457%0.5738%0.382SS*.Hα-helixtrans-61.1-42.1174.8-80.5-175.8-71.3-135.61.1112.5G32 C33 S40G32-R36 WeakPolarHBondContact O-CG 3.48Å; G32-R36 PolarHBondContact O-N 3.48Å; G32-R36 PolarHBondContact O-NE 3.34Å; C33-R36 PolarHBondContact O-N 2.87Å; C33-R36 PolarHBondContact SG-NH2 2.85Å; R36-S40 WeakPolarHBondContact O-CB 3.46Å; R36-S40 PolarHBondContact O-N 3.32Å; R36-S40 PolarHBondContact O-OG 2.75Å
37I83.3Confident72.6Confident23 Ų2368.3 Ų68.312%0.11838%0.383CS..Hα-helixtrans-60-50.3174.7-65.4167.8000110.1I12 L29 C33 A34 H35 V39 S40 H41 F54 P57I12-I37 HydrophobicContact CD1-CD1 4.02Å; I12-I37 HydrophobicContact CG1-CD1 4.12Å; L29-I37 HydrophobicContact CD1-CD1 4.13Å; C33-I37 WeakPolarHBondContact O-CG1 3.38Å; C33-I37 PolarHBondContact O-N 2.91Å; C33-I37 VanDerWaalsContact O-N 3.07Å; A34-I37 PolarHBondContact O-N 2.94Å; H35-I37 PolarHBondContact O-N 3.45Å; I37-V39 PolarHBondContact O-N 3.36Å; I37-S40 PolarHBondContact O-N 3.15Å; I37-S40 PolarHBondContact O-OG 3.13Å; I37-H41 PolarHBondContact O-CD2 3.2Å; I37-H41 PolarHBondContact O-N 2.87Å; I37-F54 HydrophobicContact CG2-CB 4.08Å; I37-F54 HydrophobicContact CG2-CD2 3.93Å; I37-F54 HydrophobicContact CG2-CG 4.35Å; I37-P57 HydrophobicContact CD1-CG 4.44Å
38L77.3Confident70.6Confident27 Ų2771.1 Ų71.114%0.14141%0.405CS..Hα-helixtrans-58.6-46.2-178.6-164.773000112.1A34 H35 H41 I51 F54 L65 L71A34-L38 PolarHBondContact O-N 3.15Å; H35-L38 PolarHBondContact O-N 3.19Å; L38-H41 PolarHBondContact O-N 3.42Å; L38-I51 HydrophobicContact CD1-CB 4.19Å; L38-I51 HydrophobicContact CD1-CG2 3.57Å; L38-I51 HydrophobicContact CG-CG2 4.35Å; L38-F54 HydrophobicContact CD1-CB 4.32Å; L38-F54 HydrophobicContact CD1-CD1 4.32Å; L38-L65 HydrophobicContact CD1-CD1 3.87Å; L38-L65 HydrophobicContact CD2-CD1 4.09Å; L38-L71 HydrophobicContact CB-CD1 4.5Å; L38-L71 HydrophobicContact CD2-CD1 4.13Å; L38-L71 HydrophobicContact CD2-CG 4.2Å
39V70.7Confident68.5Low74 Ų7478.6 Ų78.645%0.44844%0.438SS..Hα-helixtrans-69.1-33178.1173.90000112.3H35 I37 H41 C42H35-V39 WeakPolarHBondContact O-CG2 3.49Å; H35-V39 PolarHBondContact O-N 2.9Å; I37-V39 PolarHBondContact O-N 3.36Å; V39-H41 PolarHBondContact O-N 3.19Å; V39-C42 VanDerWaalsContact O-CB 3.28Å; V39-C42 WeakPolarHBondContact O-CB 3.46Å; V39-C42 PolarHBondContact O-N 3.18Å
40S66.5Low66.7Low77 Ų7783.6 Ų83.654%0.53847%0.473SS..Hα-helixtrans-64-26178.473.70000113.3R36 I37 C42R36-S40 WeakPolarHBondContact O-CB 3.46Å; R36-S40 PolarHBondContact O-N 3.32Å; R36-S40 PolarHBondContact O-OG 2.75Å; I37-S40 PolarHBondContact O-N 3.15Å; I37-S40 PolarHBondContact O-OG 3.13Å; S40-C42 VanDerWaalsContact C-N 3.3Å; S40-C42 PolarHBondContact O-N 3.03Å
41H59.7Low64.9Low110 Ų11086.2 Ų86.251%0.50949%0.486SS..THydrogen-bonded Turntrans-78.3-8173.5-72.9-65000113.9I37 L38 V39 A43 I51I37-H41 PolarHBondContact O-CD2 3.2Å; I37-H41 PolarHBondContact O-N 2.87Å; L38-H41 PolarHBondContact O-N 3.42Å; V39-H41 PolarHBondContact O-N 3.19Å; H41-A43 VanDerWaalsContact C-N 3.25Å; H41-A43 PolarHBondContact O-N 3.1Å; H41-I51 HydrophobicContact CB-CD1 3.9Å
42C53.6Low63.8Low46 Ų4685.6 Ų85.631%0.31149%0.494SS..THydrogen-bonded Turntrans-79.37.2176.9-61.40000114.6V39 S40 T44 I51V39-C42 VanDerWaalsContact O-CB 3.28Å; V39-C42 WeakPolarHBondContact O-CB 3.46Å; V39-C42 PolarHBondContact O-N 3.18Å; S40-C42 VanDerWaalsContact C-N 3.3Å; S40-C42 PolarHBondContact O-N 3.03Å; C42-T44 PolarHBondContact O-N 3.07Å; C42-I51 HydrophobicContact CB-CD1 4.33Å; C42-I51 WeakPolarHBondContact SG-CD1 3.44Å
43A50.2Low63.5Low91 Ų9185.7 Ų85.775%0.75249%0.491SS*.  trans-70.82-170.300000115.7H41H41-A43 VanDerWaalsContact C-N 3.25Å; H41-A43 PolarHBondContact O-N 3.1Å
44T48.6Very low63.2Low115 Ų11585.9 Ų85.971%0.70649%0.492SS*.SBendtrans-113.3131.3172.751.60000110.3C42 E46C42-T44 PolarHBondContact O-N 3.07Å; T44-E46 PolarHBondContact O-N 3.32Å
45N46.8Very low63.3Low171 Ų17191.1 Ų91.191%0.91452%0.516SS*.SBendtrans-57.378.4-166.3-69.9-23.9000116.8
46E40.9Very low63.5Low176 Ų17686.5 Ų86.582%0.82250%0.495SS*.SBendtrans-134.8164.2160-69.8-161.7156.200111.3T44T44-E46 PolarHBondContact O-N 3.32Å
47S44.1Very low63.5Low100 Ų10081.8 Ų81.870%0.69948%0.484SS*.  trans-74.2148.3-173.149.60000113.5Q49S47-Q49 PolarHBondContact O-N 3.01Å
48V48.3Very low63.7Low126 Ų12684.4 Ų84.476%0.76450%0.501SS*.THydrogen-bonded Turntrans-76.147.3-166.7-161.30000113.8
49Q47.5Very low64.1Low173 Ų17385.7 Ų85.781%0.80851%0.511SS*.THydrogen-bonded Turntrans-133.40.7-177.6-72.5-170.7-37.500115.8S47S47-Q49 PolarHBondContact O-N 3.01Å
50S52Low64.9Low106 Ų10691.5 Ų91.574%0.74153%0.525SS*.  trans-135.625.6-173.3-64.50000117.1G52S50-G52 PolarHBondContact O-N 3.47Å; S50-G52 VanDerWaalsContact O-N 3.15Å
51I55.5Low65.8Low60 Ų6094 Ų9431%0.30852%0.524SS..  trans-84.387.5164.6-56.2-161.1000109.7L38 H41 C42 A53L38-I51 HydrophobicContact CD1-CB 4.19Å; L38-I51 HydrophobicContact CD1-CG2 3.57Å; L38-I51 HydrophobicContact CG-CG2 4.35Å; H41-I51 HydrophobicContact CB-CD1 3.9Å; C42-I51 HydrophobicContact CB-CD1 4.33Å; C42-I51 WeakPolarHBondContact SG-CD1 3.44Å; I51-A53 VanDerWaalsContact C-N 3.31Å; I51-A53 VanDerWaalsContact CG2-O 3.32Å; I51-A53 WeakPolarHBondContact CG2-O 3.26Å; I51-A53 PolarHBondContact O-N 3.12Å
52G65.8Low67Low38 Ų3892.2 Ų92.239%0.39252%0.52SS..  trans-80.54.7-179.600000115.8S50 S64 L65S50-G52 PolarHBondContact O-N 3.47Å; S50-G52 VanDerWaalsContact O-N 3.15Å; G52-S64 CarbonylContact O-C 3.58Å; G52-S64 WeakPolarHBondContact O-CA 3.46Å; G52-L65 PolarHBondContact O-N 2.78Å
53A78.2Confident68.4Low37 Ų3790 Ų9031%0.30651%0.505SS..EExtended strand (participates in β ladder)trans-159.5156.7175.300000114.2I51 V62 I63I51-A53 VanDerWaalsContact C-N 3.31Å; I51-A53 VanDerWaalsContact CG2-O 3.32Å; I51-A53 WeakPolarHBondContact CG2-O 3.26Å; I51-A53 PolarHBondContact O-N 3.12Å; A53-V62 HydrophobicContact CB-CG1 3.86Å; A53-I63 CarbonylContact C-O 3.5Å; A53-I63 WeakPolarHBondContact CA-O 3.26Å
54F84.6Confident70Confident6 Ų690 Ų903%0.02650%0.5CS..EExtended strand (participates in β ladder)trans-141.1164.2165.872.1-82.5000111.3L23 L29 A34 I37 L38 I63 L65 L71 L74L23-F54 HydrophobicContact CD2-CZ 3.89Å; L29-F54 HydrophobicContact CD1-CE2 4.1Å; A34-F54 HydrophobicContact CB-CZ 4.27Å; I37-F54 HydrophobicContact CG2-CB 4.08Å; I37-F54 HydrophobicContact CG2-CD2 3.93Å; I37-F54 HydrophobicContact CG2-CG 4.35Å; L38-F54 HydrophobicContact CD1-CB 4.32Å; L38-F54 HydrophobicContact CD1-CD1 4.32Å; F54-I63 HydrophobicContact CD1-CB 4.04Å; F54-I63 HydrophobicContact CD1-CG2 4.32Å; F54-I63 HydrophobicContact CE1-CB 3.78Å; F54-I63 HydrophobicContact CE1-CG1 4.38Å; F54-I63 HydrophobicContact CE1-CG2 3.67Å; F54-I63 HydrophobicContact CE2-CB 4.42Å; F54-I63 HydrophobicContact CE2-CG1 4.19Å; F54-I63 HydrophobicContact CG-CB 4.48Å; F54-I63 HydrophobicContact CZ-CB 3.98Å; F54-I63 HydrophobicContact CZ-CG1 4.07Å; F54-I63 HydrophobicContact CZ-CG2 3.98Å; F54-I63 PolarHBondContact N-O 3.09Å; F54-I63 PolarHBondContact O-N 3Å; F54-L65 HydrophobicContact CD1-CD1 4.04Å; F54-L65 HydrophobicContact CD1-CG 4.39Å; F54-L65 HydrophobicContact CE1-CD1 4.17Å; F54-L65 HydrophobicContact CE1-CD2 4.2Å; F54-L65 HydrophobicContact CE1-CG 4.41Å; F54-L71 HydrophobicContact CD1-CD2 4.43Å; F54-L71 HydrophobicContact CE1-CD2 3.68Å; F54-L71 HydrophobicContact CZ-CD2 4.26Å; F54-L74 HydrophobicContact CE1-CD1 4.43Å
55Q87.3Confident71.5Confident110 Ų11085.2 Ų85.251%0.51447%0.47SS..EExtended strand (participates in β ladder)trans-93136.5175.8-72.9-1784.800111.9V62Q55-V62 HydrophobicContact CG-CG2 4.11Å
56C87Confident72.7Confident0 Ų080.5 Ų80.50%045%0.45CS..  trans-63.8126.3170176.30000110L23 C25 T58 C59 R60 Y61 I63L23-C56 HydrophobicContact CD1-CB 3.96Å; C25-C56 VanDerWaalsContact SG-SG 3.66Å; C56-T58 VanDerWaalsContact C-N 3.32Å; C56-T58 PolarHBondContact O-N 2.8Å; C56-C59 PolarHBondContact SG-SG 2.76Å; C56-R60 WeakPolarHBondContact O-CA 3.14Å; C56-R60 PolarHBondContact O-N 3.44Å; C56-Y61 PolarHBondContact N-O 2.85Å; C56-I63 HydrophobicContact CB-CD1 4.44Å; C56-I63 HydrophobicContact CB-CG1 4.36Å
57P86.3Confident73.8Confident52 Ų5278.1 Ų78.134%0.33845%0.45SS..THydrogen-bonded Turntrans-66-33.5-176.926.8-34.9000112.8I12 L29 I37I12-P57 HydrophobicContact CD1-CB 3.8Å; I12-P57 HydrophobicContact CD1-CG 3.82Å; I12-P57 HydrophobicContact CG1-CB 4.47Å; I12-P57 HydrophobicContact CG1-CG 3.96Å; L29-P57 HydrophobicContact CD1-CG 4.24Å; L29-P57 HydrophobicContact CD2-CG 3.81Å; I37-P57 HydrophobicContact CD1-CG 4.44Å
58T86.3Confident74.6Confident77 Ų7782 Ų8247%0.47246%0.457SS..THydrogen-bonded Turntrans-75-36.7-175.6-34.50000113.4H27 C56H27-T58 VanDerWaalsContact CD2-CB 3.44Å; H27-T58 WeakPolarHBondContact CD2-CB 3.18Å; H27-T58 VanDerWaalsContact CD2-CG2 3.47Å; H27-T58 WeakPolarHBondContact CD2-CG2 3.23Å; C56-T58 VanDerWaalsContact C-N 3.32Å; C56-T58 PolarHBondContact O-N 2.8Å
59C87.3Confident75.6Confident54 Ų5484 Ų8437%0.36545%0.451SS..THydrogen-bonded Turntrans-130.83.4-172.964.90000115.1C56 Y61C56-C59 PolarHBondContact SG-SG 2.76Å; C59-Y61 PolarHBondContact O-N 2.93Å
60R87.2Confident77.1Confident196 Ų19677 Ų7774%0.7443%0.425SS*.  trans58.44.1-179.4-56.8-176.8-177.3175.30.6116.5C56C56-R60 WeakPolarHBondContact O-CA 3.14Å; C56-R60 PolarHBondContact O-N 3.44Å
61Y84.3Confident78.4Confident130 Ų13072.3 Ų72.351%0.5139%0.392SS..  trans-58.8137174.2-174.3-82.6000111.2P24 C25 C56 C59 I63P24-Y61 HydrophobicContact CB-CE1 4.42Å; C25-Y61 HydrophobicContact CB-CD1 3.93Å; C25-Y61 HydrophobicContact CB-CG 3.86Å; C56-Y61 PolarHBondContact N-O 2.85Å; C59-Y61 PolarHBondContact O-N 2.93Å; Y61-I63 HydrophobicContact CD1-CD1 3.74Å; Y61-I63 HydrophobicContact CE1-CD1 4.29Å; Y61-I63 PolarHBondContact O-N 2.86Å
62V84.4Confident79.5Confident72 Ų7276.4 Ų76.444%0.43641%0.409SS..EExtended strand (participates in β ladder)trans-82.3116.8-176.9-1790000110.6A53 Q55A53-V62 HydrophobicContact CB-CG1 3.86Å; Q55-V62 HydrophobicContact CG-CG2 4.11Å
63I84.6Confident80Confident0 Ų076.6 Ų76.60%041%0.412CS..EExtended strand (participates in β ladder)trans-94.297.9179.4-49.1-60.5000108.9L23 P24 A53 F54 C56 Y61 L65 L74L23-I63 HydrophobicContact CB-CD1 3.94Å; L23-I63 HydrophobicContact CD1-CD1 4.35Å; L23-I63 HydrophobicContact CD1-CG1 4.38Å; L23-I63 HydrophobicContact CD2-CG1 4.39Å; L23-I63 HydrophobicContact CD2-CG2 4.41Å; P24-I63 HydrophobicContact CG-CD1 4.48Å; P24-I63 HydrophobicContact CG-CG2 4.5Å; A53-I63 CarbonylContact C-O 3.5Å; A53-I63 WeakPolarHBondContact CA-O 3.26Å; F54-I63 HydrophobicContact CD1-CB 4.04Å; F54-I63 HydrophobicContact CD1-CG2 4.32Å; F54-I63 HydrophobicContact CE1-CB 3.78Å; F54-I63 HydrophobicContact CE1-CG1 4.38Å; F54-I63 HydrophobicContact CE1-CG2 3.67Å; F54-I63 HydrophobicContact CE2-CB 4.42Å; F54-I63 HydrophobicContact CE2-CG1 4.19Å; F54-I63 HydrophobicContact CG-CB 4.48Å; F54-I63 HydrophobicContact CZ-CB 3.98Å; F54-I63 HydrophobicContact CZ-CG1 4.07Å; F54-I63 HydrophobicContact CZ-CG2 3.98Å; F54-I63 PolarHBondContact N-O 3.09Å; F54-I63 PolarHBondContact O-N 3Å; C56-I63 HydrophobicContact CB-CD1 4.44Å; C56-I63 HydrophobicContact CB-CG1 4.36Å; Y61-I63 HydrophobicContact CD1-CD1 3.74Å; Y61-I63 HydrophobicContact CE1-CD1 4.29Å; Y61-I63 PolarHBondContact O-N 2.86Å; I63-L65 HydrophobicContact CG2-CD2 4.15Å; I63-L74 HydrophobicContact CG2-CD1 4.4Å; I63-L74 HydrophobicContact CG2-CD2 4.21Å
64S82.5Confident80.2Confident90 Ų9075.8 Ų75.863%0.62940%0.402SS*.EExtended strand (participates in β ladder)trans-75137172.5-54.90000111.4G52G52-S64 CarbonylContact O-C 3.58Å; G52-S64 WeakPolarHBondContact O-CA 3.46Å
65L80.5Confident80.1Confident15 Ų1583.3 Ų83.38%0.07944%0.435CS..  trans-115.4142.8-178.7-59.2179.7000110.7L38 G52 F54 I63 L71 L74L38-L65 HydrophobicContact CD1-CD1 3.87Å; L38-L65 HydrophobicContact CD2-CD1 4.09Å; G52-L65 PolarHBondContact O-N 2.78Å; F54-L65 HydrophobicContact CD1-CD1 4.04Å; F54-L65 HydrophobicContact CD1-CG 4.39Å; F54-L65 HydrophobicContact CE1-CD1 4.17Å; F54-L65 HydrophobicContact CE1-CD2 4.2Å; F54-L65 HydrophobicContact CE1-CG 4.41Å; I63-L65 HydrophobicContact CG2-CD2 4.15Å; L65-L71 HydrophobicContact CD1-CD2 3.72Å; L65-L71 HydrophobicContact CD1-CG 4Å; L65-L71 HydrophobicContact CD2-CD2 4.19Å; L65-L74 HydrophobicContact CD2-CD1 3.91Å; L65-L74 HydrophobicContact CD2-CD2 4.21Å; L65-L74 HydrophobicContact CD2-CG 3.97Å
66S72.1Confident80Confident72 Ų7284 Ų8450%0.50343%0.433SS..BIsolated β-bridgetrans-73.3130.2177.3-540000110.9E68 R69 G70S66-E68 PolarHBondContact O-N 3.27Å; S66-E68 VanDerWaalsContact O-N 3.08Å; S66-R69 PolarHBondContact O-N 2.94Å; S66-G70 PolarHBondContact O-N 2.92Å
67P63.3Low79.9Confident127 Ų12785.5 Ų85.583%0.82544%0.44SS*.THydrogen-bonded Turntrans-54.9-32-177.1-29.235.8000114.9
68E61Low79.7Confident181 Ų18187.4 Ų87.485%0.84645%0.451SS*.THydrogen-bonded Turntrans-79.7-14.3-178.7-61.1178.1179.200114.8S66S66-E68 PolarHBondContact O-N 3.27Å; S66-E68 VanDerWaalsContact O-N 3.08Å
69R69.9Low79.5Confident169 Ų16988.7 Ų88.764%0.63846%0.459SS*.THydrogen-bonded Turntrans-135.7-15-171.5-61.4-169.8-175.5-157.7-0.1115.2S66 L71 E72 G73S66-R69 PolarHBondContact O-N 2.94Å; R69-L71 PolarHBondContact O-N 3.45Å; R69-E72 WeakPolarHBondContact O-CB 3.33Å; R69-E72 PolarHBondContact O-N 3.31Å; R69-G73 PolarHBondContact O-N 3.06Å
70G78.8Confident79.2Confident25 Ų2587 Ų8726%0.25845%0.446SS..BIsolated β-bridgetrans49.5-129.1-179.700000112.5S66 E72 G73S66-G70 PolarHBondContact O-N 2.92Å; G70-E72 VanDerWaalsContact C-N 3.33Å; G70-E72 PolarHBondContact O-N 3.3Å; G70-G73 PolarHBondContact O-N 3.49Å
71L79.1Confident78.9Confident8 Ų880.3 Ų80.34%0.04242%0.423CS..G310 helixtrans-70.8-22.1177.9-68.8169.6000113.9L21 F31 A34 H35 L38 F54 L65 R69 G73 L74L21-L71 HydrophobicContact CD1-CB 4.42Å; L21-L71 HydrophobicContact CD1-CD2 4.47Å; F31-L71 HydrophobicContact CE2-CB 4.17Å; A34-L71 HydrophobicContact CB-CD1 4.14Å; A34-L71 HydrophobicContact CB-CD2 3.89Å; H35-L71 VanDerWaalsContact CA-CD1 3.46Å; H35-L71 HydrophobicContact CB-CD1 3.91Å; L38-L71 HydrophobicContact CB-CD1 4.5Å; L38-L71 HydrophobicContact CD2-CD1 4.13Å; L38-L71 HydrophobicContact CD2-CG 4.2Å; F54-L71 HydrophobicContact CD1-CD2 4.43Å; F54-L71 HydrophobicContact CE1-CD2 3.68Å; F54-L71 HydrophobicContact CZ-CD2 4.26Å; L65-L71 HydrophobicContact CD1-CD2 3.72Å; L65-L71 HydrophobicContact CD1-CG 4Å; L65-L71 HydrophobicContact CD2-CD2 4.19Å; R69-L71 PolarHBondContact O-N 3.45Å; L71-G73 PolarHBondContact O-N 2.96Å; L71-L74 HydrophobicContact CD2-CD1 3.85Å; L71-L74 WeakPolarHBondContact O-CB 3.18Å; L71-L74 PolarHBondContact O-N 3.31Å; L71-L74 VanDerWaalsContact O-N 3.1Å
72E78.9Confident78.6Confident145 Ų14577.7 Ų77.768%0.67842%0.418SS*.G310 helixtrans-70.8-12.6175.3-54.3-171.4164.300112.6F31 R69 G70 L74F31-E72 HydrophobicContact CE2-CG 4.4Å; F31-E72 HydrophobicContact CZ-CG 4.45Å; R69-E72 WeakPolarHBondContact O-CB 3.33Å; R69-E72 PolarHBondContact O-N 3.31Å; G70-E72 VanDerWaalsContact C-N 3.33Å; G70-E72 PolarHBondContact O-N 3.3Å; E72-L74 VanDerWaalsContact C-N 3.28Å
73G75.9Confident78.5Confident43 Ų4377.8 Ų77.844%0.44342%0.415SS..G310 helixtrans-73.6-14169.100000114.4R69 G70 L71R69-G73 PolarHBondContact O-N 3.06Å; G70-G73 PolarHBondContact O-N 3.49Å; L71-G73 PolarHBondContact O-N 2.96Å
74L83.4Confident78.4Confident19 Ų1977.9 Ų77.910%0.09942%0.416CS..SBendtrans-83.7144.9178.8-64.8174.9000111.4L21 L23 P24 F54 I63 L65 L71 E72L21-L74 HydrophobicContact CB-CB 4.48Å; L21-L74 HydrophobicContact CD1-CB 4.34Å; L21-L74 HydrophobicContact CD1-CD1 4.07Å; L21-L74 HydrophobicContact CD2-CB 4.14Å; L23-L74 HydrophobicContact CD2-CD1 3.99Å; P24-L74 HydrophobicContact CG-CD2 4.49Å; F54-L74 HydrophobicContact CE1-CD1 4.43Å; I63-L74 HydrophobicContact CG2-CD1 4.4Å; I63-L74 HydrophobicContact CG2-CD2 4.21Å; L65-L74 HydrophobicContact CD2-CD1 3.91Å; L65-L74 HydrophobicContact CD2-CD2 4.21Å; L65-L74 HydrophobicContact CD2-CG 3.97Å; L71-L74 HydrophobicContact CD2-CD1 3.85Å; L71-L74 WeakPolarHBondContact O-CB 3.18Å; L71-L74 PolarHBondContact O-N 3.31Å; L71-L74 VanDerWaalsContact O-N 3.1Å; E72-L74 VanDerWaalsContact C-N 3.28Å
75K83.1Confident78.2Confident164 Ų16476 Ų7671%0.71340%0.399SS*.EExtended strand (participates in β ladder)trans-75.3139.7178.4-69.3-176.2177.6-179.30110.3L22L22-K75 PolarHBondContact N-O 3.43Å
76R84.8Confident78.1Confident126 Ų12683.4 Ų83.448%0.47543%0.426SS..EExtended strand (participates in β ladder)trans-76.3137.9169.6-72.9172.7163.692.36.5110.9D19 P20 L21 V78D19-R76 VanDerWaalsContact CG-NE 3.31Å; D19-R76 VanDerWaalsContact OD1-CD 3.22Å; D19-R76 WeakPolarHBondContact OD1-CD 3.32Å; D19-R76 IonicContact OD1-CZ 3.75Å; D19-R76 IonicContact OD1-NE 2.66Å; D19-R76 PolarHBondContact OD1-NE 3.09Å; D19-R76 IonicContact OD1-NH2 3.92Å; D19-R76 IonicContact OD2-CZ 2.82Å; D19-R76 VanDerWaalsContact OD2-CZ 3.32Å; D19-R76 IonicContact OD2-NE 3.13Å; D19-R76 PolarHBondContact OD2-NE 3.15Å; D19-R76 VanDerWaalsContact OD2-NE 3.09Å; D19-R76 IonicContact OD2-NH2 2.67Å; D19-R76 PolarHBondContact OD2-NH2 3.4Å; P20-R76 CarbonylContact O-C 3.51Å; P20-R76 WeakPolarHBondContact O-CA 3.4Å; L21-R76 HydrophobicContact CD2-CG 4.11Å; R76-V78 VanDerWaalsContact C-N 3.3Å; R76-V78 HydrophobicContact CB-CG2 4.42Å; R76-V78 PolarHBondContact O-N 3.45Å; R76-V78 VanDerWaalsContact O-N 3.07Å
77N84.6Confident78.3Confident30 Ų3081.7 Ų81.716%0.1641%0.412CS..  trans-83.873.7176.8-166.8-13.8000110.2P20 L22 S28 T79 L80 Q81P20-N77 HydrophobicContact CB-CB 4.12Å; P20-N77 HydrophobicContact CG-CB 4.25Å; P20-N77 PolarHBondContact O-N 2.79Å; L22-N77 HydrophobicContact CB-CB 4.14Å; S28-N77 PolarHBondContact OG-ND2 2.91Å; N77-T79 PolarHBondContact O-N 2.86Å; N77-L80 HydrophobicContact CB-CB 4.02Å; N77-L80 VanDerWaalsContact CG-CB 3.4Å; N77-L80 WeakPolarHBondContact ND2-CB 3.39Å; N77-L80 PolarHBondContact O-N 2.98Å; N77-L80 VanDerWaalsContact O-N 3.1Å; N77-L80 PolarHBondContact OD1-N 2.92Å; N77-Q81 PolarHBondContact O-N 2.86Å; N77-Q81 VanDerWaalsContact O-N 3.12Å
78V83.1Confident79Confident93 Ų9380.1 Ų80.156%0.56439%0.394SS*.Hα-helixtrans-61.2-27.8-176.5-172.10000111.9R76 N82R76-V78 VanDerWaalsContact C-N 3.3Å; R76-V78 HydrophobicContact CB-CG2 4.42Å; R76-V78 PolarHBondContact O-N 3.45Å; R76-V78 VanDerWaalsContact O-N 3.07Å; V78-N82 WeakPolarHBondContact CG1-ND2 3.48Å; V78-N82 WeakPolarHBondContact O-CB 3.37Å; V78-N82 PolarHBondContact O-N 3.38Å; V78-N82 PolarHBondContact O-ND2 3.28Å
79T80.3Confident79.5Confident103 Ų10378.7 Ų78.763%0.63238%0.38SS*.Hα-helixtrans-65.4-46.3174.5-50.20000111.6N77 N82 I83N77-T79 PolarHBondContact O-N 2.86Å; T79-N82 PolarHBondContact O-N 3.34Å; T79-I83 HydrophobicContact CG2-CD1 4.33Å; T79-I83 WeakPolarHBondContact O-CG1 3.44Å; T79-I83 PolarHBondContact O-N 3.03Å; T79-I83 VanDerWaalsContact O-N 3.13Å
80L82.8Confident79.2Confident19 Ų1973.4 Ų73.410%0.09937%0.373CS..Hα-helixtrans-64.7-43.2178.3-178.956.1000111.8L8 F17 P20 N77 N82 I83 I84L8-L80 HydrophobicContact CD2-CD1 3.49Å; L8-L80 VanDerWaalsContact CD2-CD1 3.49Å; F17-L80 HydrophobicContact CD1-CD2 4.5Å; F17-L80 HydrophobicContact CD2-CD1 4.29Å; F17-L80 HydrophobicContact CD2-CD2 3.64Å; F17-L80 HydrophobicContact CD2-CG 4.16Å; F17-L80 HydrophobicContact CE2-CD2 3.86Å; F17-L80 HydrophobicContact CG-CD2 4Å; F17-L80 HydrophobicContact CZ-CD2 4.38Å; P20-L80 HydrophobicContact CB-CD2 3.93Å; P20-L80 HydrophobicContact CB-CG 4.47Å; P20-L80 HydrophobicContact CG-CB 4.39Å; P20-L80 HydrophobicContact CG-CD2 4.36Å; P20-L80 HydrophobicContact CG-CG 4.37Å; N77-L80 HydrophobicContact CB-CB 4.02Å; N77-L80 VanDerWaalsContact CG-CB 3.4Å; N77-L80 WeakPolarHBondContact ND2-CB 3.39Å; N77-L80 PolarHBondContact O-N 2.98Å; N77-L80 VanDerWaalsContact O-N 3.1Å; N77-L80 PolarHBondContact OD1-N 2.92Å; L80-N82 PolarHBondContact O-N 3.02Å; L80-I83 PolarHBondContact O-N 2.83Å; L80-I83 VanDerWaalsContact O-N 3.15Å; L80-I84 HydrophobicContact CD1-CD1 4.24Å; L80-I84 HydrophobicContact CG-CD1 4.19Å; L80-I84 WeakPolarHBondContact O-CG1 3.48Å; L80-I84 PolarHBondContact O-N 3.49Å
81Q79.4Confident78.3Confident56 Ų5676.1 Ų76.126%0.26239%0.388SS..Hα-helixtrans-57.9-48.7173-170.266.762.400111.2P20 N77 I83 I84 D85P20-Q81 HydrophobicContact CG-CB 4.34Å; N77-Q81 PolarHBondContact O-N 2.86Å; N77-Q81 VanDerWaalsContact O-N 3.12Å; Q81-I83 PolarHBondContact O-N 3.08Å; Q81-I83 VanDerWaalsContact O-N 3.15Å; Q81-I84 PolarHBondContact O-N 3.23Å; Q81-I84 VanDerWaalsContact O-N 3.15Å; Q81-D85 PolarHBondContact NE2-OD1 3.11Å; Q81-D85 WeakPolarHBondContact O-CB 3.49Å; Q81-D85 PolarHBondContact O-N 3.01Å; Q81-D85 VanDerWaalsContact O-OD1 3.11Å
82N78.8Confident77Confident75 Ų7580.6 Ų80.640%0.40142%0.42SS..Hα-helixtrans-59.7-26.4177.6-85.2-63.2000114.1V78 T79 L80 R86V78-N82 WeakPolarHBondContact CG1-ND2 3.48Å; V78-N82 WeakPolarHBondContact O-CB 3.37Å; V78-N82 PolarHBondContact O-N 3.38Å; V78-N82 PolarHBondContact O-ND2 3.28Å; T79-N82 PolarHBondContact O-N 3.34Å; L80-N82 PolarHBondContact O-N 3.02Å; N82-R86 VanDerWaalsContact O-CD 3.3Å; N82-R86 WeakPolarHBondContact O-CD 3.34Å; N82-R86 WeakPolarHBondContact O-CG 3.39Å
83I81Confident75.7Confident73 Ų7378.4 Ų78.437%0.37442%0.421SS..Hα-helixtrans-77.3-48.6174.9-66.8162.4000109.9L8 T79 L80 Q81 D85 R86 V87L8-I83 HydrophobicContact CD1-CG2 3.99Å; L8-I83 HydrophobicContact CD2-CB 4.42Å; L8-I83 HydrophobicContact CD2-CG2 3.75Å; T79-I83 HydrophobicContact CG2-CD1 4.33Å; T79-I83 WeakPolarHBondContact O-CG1 3.44Å; T79-I83 PolarHBondContact O-N 3.03Å; T79-I83 VanDerWaalsContact O-N 3.13Å; L80-I83 PolarHBondContact O-N 2.83Å; L80-I83 VanDerWaalsContact O-N 3.15Å; Q81-I83 PolarHBondContact O-N 3.08Å; Q81-I83 VanDerWaalsContact O-N 3.15Å; I83-D85 VanDerWaalsContact C-N 3.34Å; I83-D85 PolarHBondContact O-N 3.31Å; I83-R86 WeakPolarHBondContact O-CB 3.38Å; I83-R86 PolarHBondContact O-N 2.71Å; I83-V87 PolarHBondContact O-N 3.14Å
84I82.8Confident74.2Confident2 Ų280.5 Ų80.51%0.0143%0.434CS..Hα-helixtrans-58.2-46.8177.7-67.7168000110.7L8 L16 F17 L80 Q81 R86 V87 Q88L8-I84 HydrophobicContact CB-CG1 4.25Å; L8-I84 HydrophobicContact CD2-CG1 4.13Å; L16-I84 HydrophobicContact CB-CG2 4.49Å; L16-I84 HydrophobicContact CD1-CG2 4.46Å; F17-I84 HydrophobicContact CB-CD1 3.62Å; F17-I84 HydrophobicContact CD2-CD1 4.22Å; F17-I84 HydrophobicContact CG-CD1 4.44Å; L80-I84 HydrophobicContact CD1-CD1 4.24Å; L80-I84 HydrophobicContact CG-CD1 4.19Å; L80-I84 WeakPolarHBondContact O-CG1 3.48Å; L80-I84 PolarHBondContact O-N 3.49Å; Q81-I84 PolarHBondContact O-N 3.23Å; Q81-I84 VanDerWaalsContact O-N 3.15Å; I84-R86 PolarHBondContact O-N 2.69Å; I84-V87 PolarHBondContact O-N 3.32Å; I84-V87 VanDerWaalsContact O-N 3.16Å; I84-Q88 HydrophobicContact CG2-CG 4.36Å; I84-Q88 WeakPolarHBondContact O-CG 3.47Å; I84-Q88 PolarHBondContact O-N 3.12Å
85D78.5Confident72Confident52 Ų5282.9 Ų82.928%0.27846%0.463SS..Hα-helixtrans-58.3-32.2176.9-61.6-6000112.1Q81 I83 R89Q81-D85 PolarHBondContact NE2-OD1 3.11Å; Q81-D85 WeakPolarHBondContact O-CB 3.49Å; Q81-D85 PolarHBondContact O-N 3.01Å; Q81-D85 VanDerWaalsContact O-OD1 3.11Å; I83-D85 VanDerWaalsContact C-N 3.34Å; I83-D85 PolarHBondContact O-N 3.31Å; D85-R89 VanDerWaalsContact CB-NH2 3.35Å; D85-R89 WeakPolarHBondContact O-CB 3.37Å; D85-R89 WeakPolarHBondContact O-CG 3.43Å; D85-R89 PolarHBondContact O-N 2.95Å; D85-R89 PolarHBondContact O-NE 2.79Å; D85-R89 PolarHBondContact O-NH2 2.75Å
86R78.6Confident69.5Low170 Ų17083 Ų8364%0.64247%0.471SS*.Hα-helixtrans-76.5-43.2177.5-75.1169.2-175.6-154.70.7111.5N82 I83 I84 R89 A90N82-R86 VanDerWaalsContact O-CD 3.3Å; N82-R86 WeakPolarHBondContact O-CD 3.34Å; N82-R86 WeakPolarHBondContact O-CG 3.39Å; I83-R86 WeakPolarHBondContact O-CB 3.38Å; I83-R86 PolarHBondContact O-N 2.71Å; I84-R86 PolarHBondContact O-N 2.69Å; R86-R89 PolarHBondContact O-N 3.06Å; R86-A90 PolarHBondContact O-N 3.48Å
87V76.4Confident67.2Low35 Ų3582.9 Ų82.921%0.21249%0.486CS..Hα-helixtrans-61.2-48.4176.61740000110.4L4 L8 I83 I84 R89 A90 S91L4-V87 HydrophobicContact CD2-CG2 4.49Å; L8-V87 HydrophobicContact CD1-CG2 3.92Å; I83-V87 PolarHBondContact O-N 3.14Å; I84-V87 PolarHBondContact O-N 3.32Å; I84-V87 VanDerWaalsContact O-N 3.16Å; V87-R89 VanDerWaalsContact C-N 3.31Å; V87-R89 PolarHBondContact O-N 3.47Å; V87-A90 WeakPolarHBondContact O-CB 3.49Å; V87-A90 PolarHBondContact O-N 3.23Å; V87-S91 PolarHBondContact O-N 3Å; V87-S91 PolarHBondContact O-OG 3.04Å
88Q77.1Confident64.5Low94 Ų9489.5 Ų89.544%0.43952%0.521SS..Hα-helixtrans-60-38.5177.6-69.6177.2-7.800112.7L16 I84 S92L16-Q88 HydrophobicContact CD1-CG 4.43Å; I84-Q88 HydrophobicContact CG2-CG 4.36Å; I84-Q88 WeakPolarHBondContact O-CG 3.47Å; I84-Q88 PolarHBondContact O-N 3.12Å; Q88-S92 WeakPolarHBondContact O-CB 3.43Å; Q88-S92 PolarHBondContact O-N 3.49Å; Q88-S92 PolarHBondContact O-OG 3.46Å
89R72.6Confident62.2Low151 Ų15190.9 Ų90.957%0.5753%0.531SS*.Hα-helixtrans-67.2-37172.9-85175.8-75.8160.7-8.8113.2D85 R86 V87 S93D85-R89 VanDerWaalsContact CB-NH2 3.35Å; D85-R89 WeakPolarHBondContact O-CB 3.37Å; D85-R89 WeakPolarHBondContact O-CG 3.43Å; D85-R89 PolarHBondContact O-N 2.95Å; D85-R89 PolarHBondContact O-NE 2.79Å; D85-R89 PolarHBondContact O-NH2 2.75Å; R86-R89 PolarHBondContact O-N 3.06Å; V87-R89 VanDerWaalsContact C-N 3.31Å; V87-R89 PolarHBondContact O-N 3.47Å; R89-S93 PolarHBondContact O-N 3.43Å
90A63.2Low59.7Low59 Ų5994.7 Ų94.749%0.48855%0.547SS..Hα-helixtrans-64.1-51.5175.100000110.8R86 V87 S92 S93R86-A90 PolarHBondContact O-N 3.48Å; V87-A90 WeakPolarHBondContact O-CB 3.49Å; V87-A90 PolarHBondContact O-N 3.23Å; A90-S92 VanDerWaalsContact C-N 3.26Å; A90-S92 PolarHBondContact O-N 3Å; A90-S93 WeakPolarHBondContact O-CB 3.4Å; A90-S93 PolarHBondContact O-N 3.29Å; A90-S93 PolarHBondContact O-OG 2.69Å
91S59.4Low57.1Low81 Ų8198.8 Ų98.857%0.56658%0.583SS**Hα-helixtrans-59.5-35.1178.3-54.40000112.9V87 S93V87-S91 PolarHBondContact O-N 3Å; V87-S91 PolarHBondContact O-OG 3.04Å; S91-S93 PolarHBondContact O-N 3.49Å
92S52.2Low54.5Low103 Ų10399.5 Ų99.572%0.7261%0.606SS**THydrogen-bonded Turntrans-67-15.6175.9-59.10000114.2Q88 A90Q88-S92 WeakPolarHBondContact O-CB 3.43Å; Q88-S92 PolarHBondContact O-N 3.49Å; Q88-S92 PolarHBondContact O-OG 3.46Å; A90-S92 VanDerWaalsContact C-N 3.26Å; A90-S92 PolarHBondContact O-N 3Å
93S51.2Low52.8Low98 Ų98101 Ų10169%0.68562%0.619SS**THydrogen-bonded Turntrans-95.8-10.6-174.272.60000114.9R89 A90 S91 G95R89-S93 PolarHBondContact O-N 3.43Å; A90-S93 WeakPolarHBondContact O-CB 3.4Å; A90-S93 PolarHBondContact O-N 3.29Å; A90-S93 PolarHBondContact O-OG 2.69Å; S91-S93 PolarHBondContact O-N 3.49Å; S93-G95 VanDerWaalsContact C-N 3.33Å; S93-G95 PolarHBondContact O-N 2.94Å
94A46.1Very low50.2Low88 Ų88105.9 Ų105.973%0.72764%0.641SS**  trans-84.85.8-172.500000115.3
95G37.2Very low47.5Very low68 Ų68112 Ų11270%0.70168%0.683SS**  trans-10857.8-163.500000117S93S93-G95 VanDerWaalsContact C-N 3.33Å; S93-G95 PolarHBondContact O-N 2.94Å
96L29.6Very low44.9Very low167 Ų167112.8 Ų112.887%0.87470%0.704SS**  trans-139.1136.5168-80.9175.5000112.4
97P36.1Very low43.1Very low123 Ų123110.1 Ų110.180%0.79971%0.708SS**PPolyproline II helixtrans-88.8153.5-175.834.8-35.5000114.5
98L28.3Very low40.7Very low170 Ų170115.4 Ų115.489%0.8974%0.736SS**PPolyproline II helixtrans-77.7145.7176.6-73.1163.3000113.1
99P35.4Very low38.5Very low121 Ų121116.2 Ų116.279%0.78675%0.752SS**PPolyproline II helixtrans-87169.8174.334.8-34.7000114.5
100L26.6Very low36.7Very low184 Ų184114.2 Ų114.296%0.96376%0.758SS**PPolyproline II helixtrans-69.7173.1-169.5-73.5144.9000116.1
101A28.2Very low35Very low104 Ų104119.1 Ų119.186%0.8678%0.775SS**PPolyproline II helixtrans-101.2151.5-162.100000117.2
102G25.3Very low33.4Very low72 Ų72123.6 Ų123.674%0.74279%0.787SS**  trans97.5171.8152.200000117.2
103P43.5Very low32.1Very low105 Ų105128.1 Ų128.168%0.68280%0.796SS**  cis-137.7175.1-12.240.7-23.7000115.5
104H25.3Very low30.9Very low177 Ų177126.8 Ų126.882%0.81980%0.798SS**  trans57.5110.5161.8-52.2-58.1000120.7
105S27.2Very low29.9Very low129 Ų129128.7 Ų128.790%0.90281%0.806SS**  174.5154.8100.643.20000112
106G23.7Very low29.5Very low69 Ų69133 Ų13371%0.71181%0.813SS**  trans-124.2-162.7168.400000110
107P40.2Very low29.3Very low114 Ų114135.9 Ų135.974%0.7481%0.812SS**  cis-135.7-160.111.741.2-21.8000114
108N26.1Very low28.9Very low146 Ų146137.2 Ų137.278%0.78181%0.812SS**  trans73.894160.3-60.1-4.8000119.4
109S32.4Very low29Very low111 Ų111133.2 Ų133.278%0.77680%0.804SS**  -61.4160124.4-37.90000109.2
110P34.1Very low28.5Very low109 Ų109135.4 Ų135.471%0.70881%0.808SS**  -155.8-177.897.737-16.4000116.3
111I26.1Very low28.6Very low162 Ų162133.3 Ų133.383%0.83180%0.803SS**  trans85.2134162.6-49.7-176000116.4
112E27.3Very low28.9Very low176 Ų176133.8 Ų133.882%0.82280%0.797SS**  trans-88.2155.4177.5-52.7171.7121.400110.7
113E24.3Very low29.1Very low197 Ų197136.7 Ų136.792%0.92180%0.8SS**  174.2148.6118.2-95.6-175.2170.500109.2
114G26.1Very low28.6Very low70 Ų70137.2 Ų137.272%0.72281%0.806SS**  trans-112.1141.9-178.800000112.5
115S25.8Very low28.8Very low128 Ų128132.8 Ų132.890%0.89580%0.8SS**  trans-164.8145.2151.4-90.70000113.4
116N27.8Very low28.9Very low160 Ų160131.2 Ų131.286%0.85680%0.795SS**  trans-69.9139.5165.3-68.4-60.1000110.5
117R26.4Very low29.2Very low226 Ų226136.4 Ų136.485%0.85380%0.802SS**  177128.5114.5-98.3172.6175.2-153.3-2.9115.5
118L26.8Very low28.7Very low151 Ų151135.1 Ų135.179%0.79180%0.797SS**  trans38.5113.8131.5-63.8170.4000120.9
119A29.9Very low28.9Very low87 Ų87133.7 Ų133.772%0.71980%0.798SS**  68.612912800000121.2
120L26Very low29.2Very low167 Ų167133.7 Ų133.787%0.87480%0.795SS**  171.8134.4110-91.5162.8000112.2
121V28Very low29.6Very low140 Ų140137.9 Ų137.985%0.84881%0.805SS**  trans-141.1131.8154.8-175.80000107.6
122P34.3Very low30.2Very low114 Ų114136.1 Ų136.174%0.7480%0.802SS**  trans-102.6164.6-168.237.8-34.9000116.4
123V30.6Very low31.1Very low133 Ų133133 Ų13381%0.80680%0.797SS**  trans-58.4144176.3-142.80000112.3
124S32.6Very low32.5Very low115 Ų115129.5 Ų129.580%0.80479%0.791SS**  170.5158.495.9-66.50000111.2
125A29.3Very low34.4Very low85 Ų85134.6 Ų134.670%0.70280%0.797SS**  cis-175.8173.3-24.500000109.4
126A30Very low36.5Very low95 Ų95132.4 Ų132.479%0.78578%0.779SS**  trans68.1130.4156.400000119.4
127M30.1Very low39.1Very low178 Ų178126 Ų12688%0.87775%0.746SS**  cis-151.1-165-13.2-40.4-175.672.600107.7
128S28.9Very low41.9Very low88 Ų88119.9 Ų119.962%0.61573%0.727SS**  cis-167.2136.1-2.8370000110.2
129S29.4Very low44.7Very low115 Ų115112.8 Ų112.880%0.80469%0.69SS**  trans61.5159.416168.90000118.7
130P39.9Very low47.1Very low112 Ų112113 Ų11373%0.72768%0.676SS**  cis-109.6-172.4-2.341.9-31.8000113.9T132P130-T132 PolarHBondContact O-N 2.71Å
131E42.5Very low49.7Very low197 Ų197110.9 Ų110.992%0.92166%0.66SS**  trans-36.3112.5-179.5-61.6168.2157.100115.8
132T37.7Very low52.3Low125 Ų125105.6 Ų105.677%0.76763%0.629SS**PPolyproline II helixtrans-95147159.551.90000109.9P130P130-T132 PolarHBondContact O-N 2.71Å
133P45.9Very low54.2Low109 Ų109110.2 Ų110.271%0.70864%0.64SS**PPolyproline II helixtrans-61.6159.8169.929-35.5000110.9E135P133-E135 PolarHBondContact O-N 3.11Å
134P55.1Low56.3Low124 Ų124109 Ų10981%0.80563%0.626SS**PPolyproline II helixtrans-58.6135.8173.226.1-34.5000110.2
135E64.7Low58.1Low178 Ų178111.2 Ų111.283%0.83263%0.629SS**PPolyproline II helixtrans-61.1136.6177-65.5-177.3138.100110.1P133 V137P133-E135 PolarHBondContact O-N 3.11Å; E135-V137 PolarHBondContact O-N 3.02Å
136P71.4Confident60.1Low82 Ų82111.6 Ų111.653%0.53262%0.624SS.*PPolyproline II helixtrans-66.7124.3-178.727.4-33.7000110.2Q138 D149P136-Q138 PolarHBondContact O-N 3.25Å; P136-D149 HydrophobicContact CB-CB 4.23Å; P136-D149 WeakPolarHBondContact CB-OD1 3.4Å
137V81.8Confident62.6Low24 Ų24108.8 Ų108.815%0.14560%0.598CS.*PPolyproline II helixtrans-66.9123.7174.2-1780000108.2E135 A150 P184E135-V137 PolarHBondContact O-N 3.02Å; V137-A150 WeakPolarHBondContact O-CB 3.37Å; V137-A150 PolarHBondContact O-N 2.97Å; V137-P184 HydrophobicContact CB-CB 3.86Å; V137-P184 HydrophobicContact CG2-CB 4.06Å
138Q85.8Confident65.3Low98 Ų98105 Ų10546%0.45858%0.578SS.*BIsolated β-bridgetrans-78.9154.9-177.3-72.8-176.6-14.500113.1P136 Q140 P147P136-Q138 PolarHBondContact O-N 3.25Å; Q138-Q140 PolarHBondContact O-N 3.06Å; Q138-P147 HydrophobicContact CB-CB 4.38Å
139C85.5Confident68.1Low2 Ų2105.2 Ų105.21%0.01457%0.572CS.*PPolyproline II helixtrans-70.4123.3173.2-178.10000111.1F141 P147 Q148 S160 C162C139-F141 PolarHBondContact O-N 2.95Å; C139-F141 PolarHBondContact SG-N 3.34Å; C139-P147 WeakPolarHBondContact O-CB 3.38Å; C139-Q148 WeakPolarHBondContact CB-O 3.46Å; C139-Q148 PolarHBondContact N-O 3.32Å; C139-S160 WeakPolarHBondContact CA-O 3.41Å; C139-C162 HydrophobicContact CB-CB 3.87Å; C139-C162 PolarHBondContact SG-N 3.45Å
140Q78.9Confident70.8Confident92 Ų92100.2 Ų100.243%0.4354%0.538SS..THydrogen-bonded Turntrans-85.410-179.8-64.5156.9-26.900112.9Q138 V159 S160 D187Q138-Q140 PolarHBondContact O-N 3.06Å; Q140-V159 HydrophobicContact CB-CG1 4.27Å; Q140-V159 VanDerWaalsContact OE1-CA 3.27Å; Q140-S160 PolarHBondContact N-O 3.27Å; Q140-D187 PolarHBondContact NE2-OD1 3.15Å
141F80.4Confident73Confident123 Ų12397.5 Ų97.554%0.53952%0.519SS..THydrogen-bonded Turntrans-133.314.1-172.7-141.9-90.4000113.5C139 Y161 C165 T169C139-F141 PolarHBondContact O-N 2.95Å; C139-F141 PolarHBondContact SG-N 3.34Å; F141-Y161 HydrophobicContact CB-CD1 4.06Å; F141-Y161 HydrophobicContact CB-CE1 4.11Å; F141-Y161 HydrophobicContact CD2-CE1 4.24Å; F141-Y161 HydrophobicContact CG-CE1 4.21Å; F141-C165 HydrophobicContact CB-CB 4.15Å; F141-C165 PolarHBondContact O-SG 3.07Å; F141-T169 HydrophobicContact CD1-CG2 4.08Å; F141-T169 HydrophobicContact CE1-CG2 3.88Å; F141-T169 HydrophobicContact CZ-CG2 4.17Å
142C83.8Confident74.9Confident28 Ų2891.7 Ų91.719%0.18949%0.491CS..  trans-88.7135.9172-72.20000110.8Q144 P147C142-Q144 PolarHBondContact O-N 3.5Å; C142-P147 HydrophobicContact CB-CB 4.14Å
143E74.3Confident76.9Confident211 Ų21185.8 Ų85.899%0.98646%0.455SS*.SBendtrans-85.58.1169-59.5-179.1165.400112.6
144Q74.2Confident78.5Confident109 Ų10980.6 Ų80.651%0.50942%0.421SS..SBendtrans-100.2141.6179.8-63.1174.720.300110C142 P146 P147C142-Q144 PolarHBondContact O-N 3.5Å; Q144-P146 CarbonylContact O-C 3.59Å; Q144-P146 VanDerWaalsContact O-C 3.25Å; Q144-P147 WeakPolarHBondContact O-CA 3.48Å
145D69.6Low79.3Confident160 Ų16076.4 Ų76.486%0.85639%0.393SS*.SBendtrans-116.6120.3176.2-176.622.6000109.8
146P73.1Confident79.4Confident93 Ų9371.3 Ų71.360%0.60437%0.374SS*.SBendcis-70.3152.6-4.530.8-35.8000112.6Q144Q144-P146 CarbonylContact O-C 3.59Å; Q144-P146 VanDerWaalsContact O-C 3.25Å
147P80.8Confident79.4Confident36 Ų3669.7 Ų69.723%0.23436%0.364CS..PPolyproline II helixtrans-61.6146.2173.1-22.233.6000112Q138 C139 C142 Q144Q138-P147 HydrophobicContact CB-CB 4.38Å; C139-P147 WeakPolarHBondContact O-CB 3.38Å; C142-P147 HydrophobicContact CB-CB 4.14Å; Q144-P147 WeakPolarHBondContact O-CA 3.48Å
148Q86.8Confident78.9Confident98 Ų9873.5 Ų73.546%0.45838%0.38SS..PPolyproline II helixtrans-71.5153.1177.5-64.5-1627.900112.2C139 A150 C162C139-Q148 WeakPolarHBondContact CB-O 3.46Å; C139-Q148 PolarHBondContact N-O 3.32Å; Q148-A150 PolarHBondContact O-N 3.33Å; Q148-C162 HydrophobicContact CB-CB 4.02Å
149D88.1Confident78.5Confident93 Ų9370.5 Ų70.550%0.49737%0.368SS..BIsolated β-bridgetrans-56.2137.1174.8-60.2-27.5000111.4P136 C162P136-D149 HydrophobicContact CB-CB 4.23Å; P136-D149 WeakPolarHBondContact CB-OD1 3.4Å; D149-C162 VanDerWaalsContact O-CB 3.29Å; D149-C162 WeakPolarHBondContact O-CB 3.16Å
150A85.7Confident78.5Confident10 Ų1070.4 Ų70.48%0.08337%0.368CS..PPolyproline II helixtrans-75.8137.517500000110.8V137 Q148 Y161 P184V137-A150 WeakPolarHBondContact O-CB 3.37Å; V137-A150 PolarHBondContact O-N 2.97Å; Q148-A150 PolarHBondContact O-N 3.33Å; A150-Y161 CarbonylContact C-O 3.57Å; A150-Y161 VanDerWaalsContact CA-O 3.28Å; A150-Y161 WeakPolarHBondContact CA-O 3.29Å; A150-P184 HydrophobicContact CB-CB 4.48Å; A150-P184 WeakPolarHBondContact O-CG 3.25Å
151V86.3Confident78.7Confident56 Ų5666.6 Ų66.634%0.33935%0.35SS..SBendtrans-96-20.9175.2-59.10000112.1Y161 E163 L166V151-Y161 PolarHBondContact N-O 3.24Å; V151-E163 HydrophobicContact CG1-CB 4.36Å; V151-E163 HydrophobicContact CG2-CB 4.32Å; V151-L166 HydrophobicContact CG2-CD2 4.17Å
152K82.3Confident79.1Confident75 Ų7560.9 Ų60.933%0.32633%0.325SS..EExtended strand (participates in β ladder)trans-148.1143.8174.7-64.2-63166.1-165.10111.8Y161 L166 L181 I182K152-Y161 PolarHBondContact N-O 2.98Å; K152-Y161 PolarHBondContact O-N 2.82Å; K152-L166 HydrophobicContact CB-CD2 4.15Å; K152-L166 HydrophobicContact CG-CD2 3.96Å; K152-L181 HydrophobicContact CB-CB 4.25Å; K152-L181 HydrophobicContact CB-CD2 4.09Å; K152-L181 HydrophobicContact CD-CB 4.28Å; K152-L181 HydrophobicContact CG-CB 4.21Å; K152-I182 VanDerWaalsContact CA-O 3.32Å; K152-I182 WeakPolarHBondContact CA-O 3.44Å; K152-I182 WeakPolarHBondContact CD-O 3.46Å
153T81.1Confident79.1Confident0 Ų063.9 Ų63.90%034%0.336CS..EExtended strand (participates in β ladder)trans-95.9130.1159.1-56.40000109S160 L181 I182 P184 M185 L190T153-S160 PolarHBondContact OG1-OG 2.99Å; T153-L181 WeakPolarHBondContact O-CA 3.44Å; T153-I182 PolarHBondContact N-O 2.87Å; T153-I182 VanDerWaalsContact N-O 3.11Å; T153-I182 WeakPolarHBondContact O-CG1 3.44Å; T153-I182 PolarHBondContact O-N 3.36Å; T153-P184 WeakPolarHBondContact OG1-CA 3.42Å; T153-M185 PolarHBondContact OG1-N 2.99Å; T153-L190 HydrophobicContact CG2-CD1 4.47Å
154C79.4Confident79.5Confident0 Ų060.2 Ų60.20%032%0.319CS..EExtended strand (participates in β ladder)trans-89.3104.3172.7-176.90000109.7T156 C157 E158 V159 Y161 H170 L181C154-T156 PolarHBondContact O-N 3.05Å; C154-T156 VanDerWaalsContact O-N 3.14Å; C154-C157 HydrophobicContact CB-CB 4.07Å; C154-C157 PolarHBondContact O-N 3.15Å; C154-C157 VanDerWaalsContact O-N 3.08Å; C154-C157 PolarHBondContact SG-N 3.16Å; C154-E158 WeakPolarHBondContact O-CA 3.38Å; C154-E158 PolarHBondContact O-N 3.3Å; C154-V159 PolarHBondContact N-O 2.72Å; C154-V159 PolarHBondContact O-N 2.98Å; C154-Y161 HydrophobicContact CB-CD2 4.25Å; C154-Y161 HydrophobicContact CB-CE2 3.83Å; C154-H170 PolarHBondContact SG-NE2 2.93Å; C154-L181 HydrophobicContact CB-CD2 3.76Å
155V70.8Confident79.9Confident36 Ų3655.9 Ų55.922%0.21830%0.3CS..THydrogen-bonded Turntrans-61.7-24.1179.3-169.10000111.6R180 I182 L190V155-R180 HydrophobicContact CB-CB 4.31Å; V155-R180 HydrophobicContact CG2-CG 4.24Å; V155-R180 PolarHBondContact N-O 3.02Å; V155-I182 HydrophobicContact CG2-CB 4.3Å; V155-I182 HydrophobicContact CG2-CD1 3.6Å; V155-I182 HydrophobicContact CG2-CG1 3.6Å; V155-I182 HydrophobicContact CG2-CG2 3.78Å; V155-L190 HydrophobicContact CG1-CD2 4.22Å
156T67.1Low80.5Confident72 Ų7249.2 Ų49.244%0.44227%0.265SS..THydrogen-bonded Turntrans-83.3-20.1179.2-47.30000113.4C154 H179 R180C154-T156 PolarHBondContact O-N 3.05Å; C154-T156 VanDerWaalsContact O-N 3.14Å; T156-H179 HydrophobicContact CG2-CB 4.43Å; T156-H179 WeakPolarHBondContact OG1-CA 3.41Å; T156-R180 PolarHBondContact OG1-N 3.31Å
157C71.3Confident80.9Confident47 Ų4752.7 Ų52.732%0.31827%0.266SS..THydrogen-bonded Turntrans-109.6-8.7175.5-65.70000113.4C154 V159 H179C154-C157 HydrophobicContact CB-CB 4.07Å; C154-C157 PolarHBondContact O-N 3.15Å; C154-C157 VanDerWaalsContact O-N 3.08Å; C154-C157 PolarHBondContact SG-N 3.16Å; C157-V159 HydrophobicContact CB-CB 4.35Å; C157-V159 WeakPolarHBondContact O-CG2 3.39Å; C157-V159 PolarHBondContact O-N 3.16Å; C157-H179 VanDerWaalsContact SG-CE1 3.53Å; C157-H179 PolarHBondContact SG-ND1 3.31Å; C157-H179 VanDerWaalsContact SG-ND1 3.44Å
158E72.6Confident80.9Confident105 Ų10554.8 Ų54.849%0.49129%0.287SS..THydrogen-bonded Turntrans54.728.6-171.2-60.8179.3-178.100113.1C154 L190C154-E158 WeakPolarHBondContact O-CA 3.38Å; C154-E158 PolarHBondContact O-N 3.3Å; E158-L190 HydrophobicContact CB-CD1 4.22Å; E158-L190 HydrophobicContact CG-CD1 4.39Å
159V77.5Confident80.1Confident34 Ų3451.5 Ų51.521%0.20627%0.273CS..EExtended strand (participates in β ladder)trans-125.5140.5-175.1169.80000112Q140 C154 C157 Y161Q140-V159 HydrophobicContact CB-CG1 4.27Å; Q140-V159 VanDerWaalsContact OE1-CA 3.27Å; C154-V159 PolarHBondContact N-O 2.72Å; C154-V159 PolarHBondContact O-N 2.98Å; C157-V159 HydrophobicContact CB-CB 4.35Å; C157-V159 WeakPolarHBondContact O-CG2 3.39Å; C157-V159 PolarHBondContact O-N 3.16Å; V159-Y161 HydrophobicContact CB-CE1 4.45Å; V159-Y161 HydrophobicContact CB-CE2 3.94Å; V159-Y161 HydrophobicContact CG1-CD1 3.99Å; V159-Y161 HydrophobicContact CG1-CD2 4.18Å; V159-Y161 HydrophobicContact CG1-CE1 3.48Å; V159-Y161 VanDerWaalsContact CG1-CE1 3.48Å; V159-Y161 HydrophobicContact CG1-CE2 3.7Å; V159-Y161 HydrophobicContact CG1-CG 4.32Å
160S84.5Confident79.4Confident0 Ų047.9 Ų47.90%025%0.253CS..EExtended strand (participates in β ladder)trans-99.1130.5175.6-650000111.6C139 Q140 T153C139-S160 WeakPolarHBondContact CA-O 3.41Å; Q140-S160 PolarHBondContact N-O 3.27Å; T153-S160 PolarHBondContact OG1-OG 2.99Å
161Y83.1Confident78.7Confident13 Ų1349.8 Ų49.85%0.05127%0.265CS..EExtended strand (participates in β ladder)trans-126.6138.2-172.5-59.6-79.5000112.7F141 A150 V151 K152 C154 V159 C165 L166 T169 H170F141-Y161 HydrophobicContact CB-CD1 4.06Å; F141-Y161 HydrophobicContact CB-CE1 4.11Å; F141-Y161 HydrophobicContact CD2-CE1 4.24Å; F141-Y161 HydrophobicContact CG-CE1 4.21Å; A150-Y161 CarbonylContact C-O 3.57Å; A150-Y161 VanDerWaalsContact CA-O 3.28Å; A150-Y161 WeakPolarHBondContact CA-O 3.29Å; V151-Y161 PolarHBondContact N-O 3.24Å; K152-Y161 PolarHBondContact N-O 2.98Å; K152-Y161 PolarHBondContact O-N 2.82Å; C154-Y161 HydrophobicContact CB-CD2 4.25Å; C154-Y161 HydrophobicContact CB-CE2 3.83Å; V159-Y161 HydrophobicContact CB-CE1 4.45Å; V159-Y161 HydrophobicContact CB-CE2 3.94Å; V159-Y161 HydrophobicContact CG1-CD1 3.99Å; V159-Y161 HydrophobicContact CG1-CD2 4.18Å; V159-Y161 HydrophobicContact CG1-CE1 3.48Å; V159-Y161 VanDerWaalsContact CG1-CE1 3.48Å; V159-Y161 HydrophobicContact CG1-CE2 3.7Å; V159-Y161 HydrophobicContact CG1-CG 4.32Å; Y161-C165 HydrophobicContact CD1-CB 4.16Å; Y161-L166 HydrophobicContact CD2-CD1 4.05Å; Y161-L166 HydrophobicContact CG-CD1 4.35Å; Y161-T169 HydrophobicContact CE1-CG2 4Å; Y161-T169 WeakPolarHBondContact CE1-OG1 3.45Å; Y161-H170 AromaticContact CE2-CE1 3.47Å; Y161-H170 VanDerWaalsContact CE2-CE1 3.47Å; Y161-H170 WeakPolarHBondContact CE2-CE1 3.42Å; Y161-H170 AromaticContact CE2-ND1 3.84Å; Y161-H170 AromaticContact CZ-CE1 3.7Å
162C88.2Confident77.6Confident3 Ų354.8 Ų54.82%0.0229%0.29CS..  trans-72.2168.8162.1730000111.1C139 Q148 D149 E164 C165 L166C139-C162 HydrophobicContact CB-CB 3.87Å; C139-C162 PolarHBondContact SG-N 3.45Å; Q148-C162 HydrophobicContact CB-CB 4.02Å; D149-C162 VanDerWaalsContact O-CB 3.29Å; D149-C162 WeakPolarHBondContact O-CB 3.16Å; C162-E164 VanDerWaalsContact C-N 3.27Å; C162-E164 PolarHBondContact O-N 3.07Å; C162-C165 PolarHBondContact O-N 3.31Å; C162-L166 WeakPolarHBondContact O-CB 3.28Å; C162-L166 PolarHBondContact O-N 3.02Å
163E84.5Confident76.7Confident90 Ų9058.7 Ų58.742%0.42131%0.306SS..Hα-helixtrans-53.2-39.1-176.1-174.668.8-139.900113.6V151 R167V151-E163 HydrophobicContact CG1-CB 4.36Å; V151-E163 HydrophobicContact CG2-CB 4.32Å; E163-R167 WeakPolarHBondContact O-CD 3.37Å; E163-R167 VanDerWaalsContact O-CG 3.23Å; E163-R167 WeakPolarHBondContact O-CG 3.47Å; E163-R167 PolarHBondContact O-N 2.91Å; E163-R167 IonicContact OE1-CZ 3.62Å; E163-R167 IonicContact OE1-NE 2.67Å; E163-R167 PolarHBondContact OE1-NE 3.26Å; E163-R167 IonicContact OE1-NH2 2.72Å; E163-R167 PolarHBondContact OE1-NH2 3.19Å
164E83.6Confident74.9Confident134 Ų13467.7 Ų67.763%0.62635%0.345SS*.Hα-helixtrans-77.9-51.7-177.2-174.1162.3-138.900112.2C162 L166 R167 A168C162-E164 VanDerWaalsContact C-N 3.27Å; C162-E164 PolarHBondContact O-N 3.07Å; E164-L166 PolarHBondContact O-N 3.48Å; E164-R167 PolarHBondContact O-N 2.76Å; E164-R167 VanDerWaalsContact O-N 3.11Å; E164-A168 PolarHBondContact O-N 2.88Å
165C82.3Confident73.7Confident18 Ų1871.7 Ų71.712%0.12237%0.371CS..Hα-helixtrans-61.1-32.8176.3-62.30000112F141 Y161 C162 A168 T169F141-C165 HydrophobicContact CB-CB 4.15Å; F141-C165 PolarHBondContact O-SG 3.07Å; Y161-C165 HydrophobicContact CD1-CB 4.16Å; C162-C165 PolarHBondContact O-N 3.31Å; C165-A168 PolarHBondContact O-N 3.05Å; C165-T169 WeakPolarHBondContact O-CB 3.38Å; C165-T169 WeakPolarHBondContact O-CG2 3.33Å; C165-T169 PolarHBondContact O-N 3.01Å; C165-T169 PolarHBondContact O-OG1 3.46Å
166L82.2Confident73.2Confident20 Ų2073.6 Ų73.611%0.10538%0.377CS..Hα-helixtrans-64.1-46173.9-176.864000111.3V151 K152 Y161 C162 E164 A168 T169 H170 L181V151-L166 HydrophobicContact CG2-CD2 4.17Å; K152-L166 HydrophobicContact CB-CD2 4.15Å; K152-L166 HydrophobicContact CG-CD2 3.96Å; Y161-L166 HydrophobicContact CD2-CD1 4.05Å; Y161-L166 HydrophobicContact CG-CD1 4.35Å; C162-L166 WeakPolarHBondContact O-CB 3.28Å; C162-L166 PolarHBondContact O-N 3.02Å; E164-L166 PolarHBondContact O-N 3.48Å; L166-A168 VanDerWaalsContact C-N 3.33Å; L166-A168 PolarHBondContact O-N 3.5Å; L166-T169 PolarHBondContact O-N 3.37Å; L166-H170 HydrophobicContact CD1-CB 4.05Å; L166-H170 CarbonylContact O-C 3.25Å; L166-H170 WeakPolarHBondContact O-CA 3.29Å; L166-H170 WeakPolarHBondContact O-CB 3.34Å; L166-H170 PolarHBondContact O-N 2.93Å; L166-L181 HydrophobicContact CD1-CD1 4.11Å; L166-L181 HydrophobicContact CD1-CD2 3.72Å; L166-L181 HydrophobicContact CD2-CD1 4.37Å
167R81.7Confident73Confident166 Ų16674.2 Ų74.263%0.62638%0.381SS*.Hα-helixtrans-66.8-33.9178.3-69.3166.3-174.5-166.23.9112.7E163 E164E163-R167 WeakPolarHBondContact O-CD 3.37Å; E163-R167 VanDerWaalsContact O-CG 3.23Å; E163-R167 WeakPolarHBondContact O-CG 3.47Å; E163-R167 PolarHBondContact O-N 2.91Å; E163-R167 IonicContact OE1-CZ 3.62Å; E163-R167 IonicContact OE1-NE 2.67Å; E163-R167 PolarHBondContact OE1-NE 3.26Å; E163-R167 IonicContact OE1-NH2 2.72Å; E163-R167 PolarHBondContact OE1-NH2 3.19Å; E164-R167 PolarHBondContact O-N 2.76Å; E164-R167 VanDerWaalsContact O-N 3.11Å
168A79.6Confident72.4Confident81 Ų8175.1 Ų75.167%0.66940%0.398SS*.Hα-helixtrans-71.3-42177.400000112.7E164 C165 L166E164-A168 PolarHBondContact O-N 2.88Å; C165-A168 PolarHBondContact O-N 3.05Å; L166-A168 VanDerWaalsContact C-N 3.33Å; L166-A168 PolarHBondContact O-N 3.5Å
169T71.1Confident72.3Confident28 Ų2872.5 Ų72.517%0.17239%0.386CS..Hα-helixtrans-89.9-32.3-176.4590000113.9F141 Y161 C165 L166 P171F141-T169 HydrophobicContact CD1-CG2 4.08Å; F141-T169 HydrophobicContact CE1-CG2 3.88Å; F141-T169 HydrophobicContact CZ-CG2 4.17Å; Y161-T169 HydrophobicContact CE1-CG2 4Å; Y161-T169 WeakPolarHBondContact CE1-OG1 3.45Å; C165-T169 WeakPolarHBondContact O-CB 3.38Å; C165-T169 WeakPolarHBondContact O-CG2 3.33Å; C165-T169 PolarHBondContact O-N 3.01Å; C165-T169 PolarHBondContact O-OG1 3.46Å; L166-T169 PolarHBondContact O-N 3.37Å; T169-P171 WeakPolarHBondContact O-CD 3.48Å
170H72.3Confident72.1Confident18 Ų1878 Ų788%0.08340%0.403CS..SBendtrans-12462-177.7-66.471.1000111.7C154 Y161 L166 F176 H179C154-H170 PolarHBondContact SG-NE2 2.93Å; Y161-H170 AromaticContact CE2-CE1 3.47Å; Y161-H170 VanDerWaalsContact CE2-CE1 3.47Å; Y161-H170 WeakPolarHBondContact CE2-CE1 3.42Å; Y161-H170 AromaticContact CE2-ND1 3.84Å; Y161-H170 AromaticContact CZ-CE1 3.7Å; L166-H170 HydrophobicContact CD1-CB 4.05Å; L166-H170 CarbonylContact O-C 3.25Å; L166-H170 WeakPolarHBondContact O-CA 3.29Å; L166-H170 WeakPolarHBondContact O-CB 3.34Å; L166-H170 PolarHBondContact O-N 2.93Å; H170-F176 HydrophobicContact CB-CB 4.28Å; H170-H179 AromaticContact CD2-CG 3.98Å; H170-H179 AromaticContact CD2-ND1 3.43Å; H170-H179 PolarHBondContact CD2-ND1 3.33Å; H170-H179 AromaticContact NE2-CE1 3.89Å; H170-H179 AromaticContact NE2-CG 3.85Å; H170-H179 AromaticContact NE2-ND1 2.95Å; H170-H179 PolarHBondContact NE2-ND1 3.42Å
171P70.8Confident71.8Confident50 Ų5081.6 Ų81.633%0.32542%0.421SS..  trans-63.5155.5171.329.3-35.8000111.1T169 K173 F176T169-P171 WeakPolarHBondContact O-CD 3.48Å; P171-K173 PolarHBondContact O-N 3.4Å; P171-F176 HydrophobicContact CG-CD2 4.4Å
172N63.9Low71.5Confident161 Ų16183.1 Ų83.186%0.86143%0.43SS*.SBendtrans-7057.3178.4-77.2-20.6000113.5
173K62.6Low71Confident156 Ų15690 Ų9068%0.67846%0.462SS*.SBendtrans-143.8151.6178.4-62.6-178.3-177.4175.30108.8P171 F176P171-K173 PolarHBondContact O-N 3.4Å; K173-F176 PolarHBondContact O-N 3.26Å
174K43.9Very low70.5Confident189 Ų18988 Ų8882%0.82246%0.457SS*.THydrogen-bonded Turntrans-60.2143.4172.2-69.8-168.1175.7-166.50110
175P54Low69.6Low84 Ų8484.8 Ų84.855%0.54544%0.443SS..THydrogen-bonded Turncis-82.6-25.67.632.5-35.9000115.1T177 G178P175-T177 PolarHBondContact O-N 2.71Å; P175-G178 PolarHBondContact O-N 3.18Å; P175-G178 VanDerWaalsContact O-N 3.12Å
176F61.5Low68.6Low76 Ų7687.3 Ų87.333%0.33346%0.459SS..G310 helixtrans-60.7-18-163.4-52.6-69.9000115.7H170 P171 K173 G178 H179H170-F176 HydrophobicContact CB-CB 4.28Å; P171-F176 HydrophobicContact CG-CD2 4.4Å; K173-F176 PolarHBondContact O-N 3.26Å; F176-G178 PolarHBondContact O-N 3.49Å; F176-H179 AromaticContact CD1-CE1 3.75Å; F176-H179 WeakPolarHBondContact O-CB 3.47Å; F176-H179 PolarHBondContact O-N 3Å
177T62Low67.3Low85 Ų8591.3 Ų91.352%0.52148%0.48SS..G310 helixtrans-56.7-15.417149.50000115.1P175P175-T177 PolarHBondContact O-N 2.71Å
178G58.3Low66Low66 Ų6687.7 Ų87.768%0.6848%0.48SS*.G310 helixtrans-90.3-4.2174.400000115.1P175 F176P175-G178 PolarHBondContact O-N 3.18Å; P175-G178 VanDerWaalsContact O-N 3.12Å; F176-G178 PolarHBondContact O-N 3.49Å
179H71.1Confident64.7Low50 Ų5090.6 Ų90.623%0.23148%0.48CS..  trans-82.4135.3-173.6-70.8-161.9000112T156 C157 H170 F176 L181T156-H179 HydrophobicContact CG2-CB 4.43Å; T156-H179 WeakPolarHBondContact OG1-CA 3.41Å; C157-H179 VanDerWaalsContact SG-CE1 3.53Å; C157-H179 PolarHBondContact SG-ND1 3.31Å; C157-H179 VanDerWaalsContact SG-ND1 3.44Å; H170-H179 AromaticContact CD2-CG 3.98Å; H170-H179 AromaticContact CD2-ND1 3.43Å; H170-H179 PolarHBondContact CD2-ND1 3.33Å; H170-H179 AromaticContact NE2-CE1 3.89Å; H170-H179 AromaticContact NE2-CG 3.85Å; H170-H179 AromaticContact NE2-ND1 2.95Å; H170-H179 PolarHBondContact NE2-ND1 3.42Å; F176-H179 AromaticContact CD1-CE1 3.75Å; F176-H179 WeakPolarHBondContact O-CB 3.47Å; F176-H179 PolarHBondContact O-N 3Å; H179-L181 PolarHBondContact O-N 2.98Å
180R72.2Confident63.8Low151 Ų15191.1 Ų91.157%0.5748%0.481SS*.  trans-83.7106.4-179.5-177.3-178.9176.8178.40.1110.5V155 T156 I182V155-R180 HydrophobicContact CB-CB 4.31Å; V155-R180 HydrophobicContact CG2-CG 4.24Å; V155-R180 PolarHBondContact N-O 3.02Å; T156-R180 PolarHBondContact OG1-N 3.31Å; R180-I182 HydrophobicContact CG-CG2 4.16Å
181L79.1Confident62.7Low74 Ų74101.9 Ų101.939%0.38752%0.521SS..EExtended strand (participates in β ladder)trans-90123.9171.6-62.5171.8000110.3K152 T153 C154 L166 H179K152-L181 HydrophobicContact CB-CB 4.25Å; K152-L181 HydrophobicContact CB-CD2 4.09Å; K152-L181 HydrophobicContact CD-CB 4.28Å; K152-L181 HydrophobicContact CG-CB 4.21Å; T153-L181 WeakPolarHBondContact O-CA 3.44Å; C154-L181 HydrophobicContact CB-CD2 3.76Å; L166-L181 HydrophobicContact CD1-CD1 4.11Å; L166-L181 HydrophobicContact CD1-CD2 3.72Å; L166-L181 HydrophobicContact CD2-CD1 4.37Å; H179-L181 PolarHBondContact O-N 2.98Å
182I77.4Confident62Low45 Ų45102 Ų10223%0.23153%0.531CS..EExtended strand (participates in β ladder)trans-116.5174.5174.560.6167.8000110.8K152 T153 V155 R180 M185K152-I182 VanDerWaalsContact CA-O 3.32Å; K152-I182 WeakPolarHBondContact CA-O 3.44Å; K152-I182 WeakPolarHBondContact CD-O 3.46Å; T153-I182 PolarHBondContact N-O 2.87Å; T153-I182 VanDerWaalsContact N-O 3.11Å; T153-I182 WeakPolarHBondContact O-CG1 3.44Å; T153-I182 PolarHBondContact O-N 3.36Å; V155-I182 HydrophobicContact CG2-CB 4.3Å; V155-I182 HydrophobicContact CG2-CD1 3.6Å; V155-I182 HydrophobicContact CG2-CG1 3.6Å; V155-I182 HydrophobicContact CG2-CG2 3.78Å; R180-I182 HydrophobicContact CG-CG2 4.16Å; I182-M185 HydrophobicContact CD1-CB 4.32Å; I182-M185 HydrophobicContact CD1-CG 3.84Å
183E76.9Confident61.9Low149 Ų14998.2 Ų98.270%0.69651%0.51SS*.SBendtrans-60.6153.5169-62.6-175.2155.600111M185E183-M185 PolarHBondContact O-N 3.22Å
184P75.1Confident62.2Low48 Ų4896.7 Ų96.731%0.31251%0.506SS..  trans-61.2120-172.4-20.432000111.9V137 A150 T153V137-P184 HydrophobicContact CB-CB 3.86Å; V137-P184 HydrophobicContact CG2-CB 4.06Å; A150-P184 HydrophobicContact CB-CB 4.48Å; A150-P184 WeakPolarHBondContact O-CG 3.25Å; T153-P184 WeakPolarHBondContact OG1-CA 3.42Å
185M64.4Low63.5Low66 Ų6688 Ų8833%0.32547%0.468SS..  trans-121.2135.8-177.9-77.4-67-63.500110.8T153 I182 E183 H189T153-M185 PolarHBondContact OG1-N 2.99Å; I182-M185 HydrophobicContact CD1-CB 4.32Å; I182-M185 HydrophobicContact CD1-CG 3.84Å; E183-M185 PolarHBondContact O-N 3.22Å; M185-H189 HydrophobicContact CE-CB 3.96Å
186P61.2Low64.1Low70 Ų7090.1 Ų90.146%0.45548%0.475SS..  trans-70.2147.1175.128.9-34.3000111.8S188 H189P186-S188 PolarHBondContact O-N 3.13Å; P186-H189 PolarHBondContact O-N 3.42Å
187D54.9Low64.3Low104 Ų10489 Ų8956%0.55647%0.47SS*.G310 helixtrans-51.9-25-168.3-61.6-18.3000115.7Q140 H189 L190Q140-D187 PolarHBondContact NE2-OD1 3.15Å; D187-H189 PolarHBondContact O-N 3.49Å; D187-H189 VanDerWaalsContact O-N 3.12Å; D187-L190 PolarHBondContact O-N 2.89Å
188S53.6Low64.8Low90 Ų9087.3 Ų87.363%0.62946%0.456SS*.G310 helixtrans-64.3-17.6-173.158.50000115P186P186-S188 PolarHBondContact O-N 3.13Å
189H52.1Low65.2Low143 Ų14391.8 Ų91.866%0.66246%0.46SS*.G310 helixtrans-100.9-7.6-175.6-84.3-151.4000115.4M185 P186 D187 R191M185-H189 HydrophobicContact CE-CB 3.96Å; P186-H189 PolarHBondContact O-N 3.42Å; D187-H189 PolarHBondContact O-N 3.49Å; D187-H189 VanDerWaalsContact O-N 3.12Å; H189-R191 PolarHBondContact O-N 3Å
190L53.7Low64.9Low39 Ų3998.7 Ų98.720%0.20449%0.492CS..  trans-77.132.7-176.5-70.8168.4000114.4T153 V155 E158 D187 G192T153-L190 HydrophobicContact CG2-CD1 4.47Å; V155-L190 HydrophobicContact CG1-CD2 4.22Å; E158-L190 HydrophobicContact CB-CD1 4.22Å; E158-L190 HydrophobicContact CG-CD1 4.39Å; D187-L190 PolarHBondContact O-N 2.89Å; L190-G192 VanDerWaalsContact C-N 3.34Å; L190-G192 PolarHBondContact O-N 2.91Å
191R48.5Very low64.9Low244 Ų24495 Ų9592%0.92148%0.481SS*.  trans-78.773.4-172.8-86.3-163.9170.4-151.6-1.3114.9H189H189-R191 PolarHBondContact O-N 3Å
192G55.3Low64.7Low51 Ų5199.1 Ų99.153%0.52650%0.496SS..  trans111.8135.2154.700000114.7L190 Q194L190-G192 VanDerWaalsContact C-N 3.34Å; L190-G192 PolarHBondContact O-N 2.91Å; G192-Q194 PolarHBondContact O-N 3.38Å
193L62.6Low64.7Low82 Ų8298 Ų9843%0.42949%0.492SS..  trans-69.591.6178-68.2159.3000110.8V203 L213L193-V203 HydrophobicContact CB-CG2 3.57Å; L193-V203 WeakPolarHBondContact O-CG2 3.46Å; L193-V203 PolarHBondContact O-N 3.29Å; L193-L213 HydrophobicContact CD1-CD1 4.07Å
194Q68.6Low64.6Low125 Ų12594.4 Ų94.458%0.58448%0.477SS*.EExtended strand (participates in β ladder)trans-71.9155.7164.9-72.3169.5-51.300110.5G192 E199 E201G192-Q194 PolarHBondContact O-N 3.38Å; Q194-E199 WeakPolarHBondContact CG-O 3.28Å; Q194-E199 PolarHBondContact NE2-O 2.73Å; Q194-E201 CarbonylContact C-O 3.53Å; Q194-E201 WeakPolarHBondContact CA-O 3.41Å
195C71.3Confident64.7Low5 Ų594.2 Ų94.23%0.03447%0.472CS..EExtended strand (participates in β ladder)trans-79.2131.9-178.7-1750000112.1E197 H198 E201 V203 C215 C218C195-E197 PolarHBondContact O-N 3.18Å; C195-H198 HydrophobicContact CB-CB 4.21Å; C195-H198 CarbonylContact O-C 3.56Å; C195-H198 VanDerWaalsContact O-C 3.31Å; C195-H198 PolarHBondContact O-N 3.27Å; C195-E201 HydrophobicContact CB-CB 4.45Å; C195-E201 PolarHBondContact N-O 3.45Å; C195-V203 HydrophobicContact CB-CG1 4.17Å; C195-C215 HydrophobicContact CB-CB 3.75Å; C195-C218 PolarHBondContact SG-SG 3.04Å
196L66.8Low65.6Low130 Ų13092.3 Ų92.368%0.68146%0.462SS*.THydrogen-bonded Turntrans-61.7-13.6-179.1-58.4177.8000114.9
197E66.6Low66.6Low51 Ų5189 Ų8924%0.23844%0.44CS..THydrogen-bonded Turntrans-108.2-15.1174.9-54.8-164.6138.500113.6C195 C218 R223 H224C195-E197 PolarHBondContact O-N 3.18Å; E197-C218 PolarHBondContact OE2-SG 2.74Å; E197-R223 IonicContact OE1-CZ 2.92Å; E197-R223 IonicContact OE1-NE 2.82Å; E197-R223 PolarHBondContact OE1-NE 3.44Å; E197-R223 IonicContact OE1-NH2 3.62Å; E197-R223 PolarHBondContact OE1-NH2 3.33Å; E197-H224 IonicContact OE1-NE2 3.84Å; E197-H224 IonicContact OE2-CD2 2.75Å
198H71Confident68Low50 Ų5087 Ų8723%0.23143%0.431CS..EExtended strand (participates in β ladder)trans-14686.7-168.6-59.193.2000108.4C195 E200 E201 C218C195-H198 HydrophobicContact CB-CB 4.21Å; C195-H198 CarbonylContact O-C 3.56Å; C195-H198 VanDerWaalsContact O-C 3.31Å; C195-H198 PolarHBondContact O-N 3.27Å; H198-E200 VanDerWaalsContact C-N 3.28Å; H198-E200 PolarHBondContact O-N 3Å; H198-E201 HydrophobicContact CB-CB 3.86Å; H198-E201 HydrophobicContact CB-CG 4.09Å; H198-E201 WeakPolarHBondContact O-CB 3.19Å; H198-E201 PolarHBondContact O-N 2.89Å; H198-C218 PolarHBondContact ND1-SG 3.33Å
199E66.3Low69.4Low160 Ų16086.4 Ų86.475%0.74842%0.424SS*.EExtended strand (participates in β ladder)trans-63.8-29.5-165.9-58.3-174.5145.800113.7Q194 E201Q194-E199 WeakPolarHBondContact CG-O 3.28Å; Q194-E199 PolarHBondContact NE2-O 2.73Å; E199-E201 VanDerWaalsContact C-N 3.33Å
200E66.5Low70.7Confident196 Ų19682 Ų8292%0.91641%0.406SS*.EExtended strand (participates in β ladder)trans-78.7-15.6175.9-60.7-172.9165.900113.4H198H198-E200 VanDerWaalsContact C-N 3.28Å; H198-E200 PolarHBondContact O-N 3Å
201E71.4Confident71.8Confident72 Ų7284.6 Ų84.634%0.33642%0.42SS..EExtended strand (participates in β ladder)trans-93.9140.5-177.1-78.2-70.2163.900112.7Q194 C195 H198 E199 C215 L217Q194-E201 CarbonylContact C-O 3.53Å; Q194-E201 WeakPolarHBondContact CA-O 3.41Å; C195-E201 HydrophobicContact CB-CB 4.45Å; C195-E201 PolarHBondContact N-O 3.45Å; H198-E201 HydrophobicContact CB-CB 3.86Å; H198-E201 HydrophobicContact CB-CG 4.09Å; H198-E201 WeakPolarHBondContact O-CB 3.19Å; H198-E201 PolarHBondContact O-N 2.89Å; E199-E201 VanDerWaalsContact C-N 3.33Å; E201-C215 HydrophobicContact CB-CB 3.66Å; E201-C215 HydrophobicContact CG-CB 4.38Å; E201-L217 HydrophobicContact CG-CD1 3.62Å; E201-L217 HydrophobicContact CG-CG 3.93Å
202K75Confident73.2Confident161 Ų16177.4 Ų77.470%0.740%0.397SS*.EExtended strand (participates in β ladder)trans-85.2142.1174-64.2179.3-177.7177.30110.1N204 C215K202-N204 PolarHBondContact O-N 3.36Å; K202-C215 VanDerWaalsContact O-CB 3.29Å; K202-C215 WeakPolarHBondContact O-CB 3.39Å
203V76.1Confident74.4Confident23 Ų2378.4 Ų78.414%0.13939%0.389CS..PPolyproline II helixtrans-64.4131170.6-560000109.7L193 C195 L213 I214L193-V203 HydrophobicContact CB-CG2 3.57Å; L193-V203 WeakPolarHBondContact O-CG2 3.46Å; L193-V203 PolarHBondContact O-N 3.29Å; C195-V203 HydrophobicContact CB-CG1 4.17Å; V203-L213 HydrophobicContact CB-CB 4.04Å; V203-L213 HydrophobicContact CG1-CB 4.05Å; V203-L213 HydrophobicContact CG2-CB 4.06Å; V203-L213 HydrophobicContact CG2-CD1 4.4Å; V203-L213 HydrophobicContact CG2-CD2 4.47Å; V203-I214 CarbonylContact C-O 3.3Å; V203-I214 WeakPolarHBondContact CA-O 3.36Å
204N75.8Confident75.2Confident73 Ų7374.6 Ų74.639%0.3937%0.37SS..  trans-141.8-1.5-175.468.92.7000114K202 I214 S216K202-N204 PolarHBondContact O-N 3.36Å; N204-I214 PolarHBondContact N-O 3.33Å; N204-S216 VanDerWaalsContact CG-OG 3.31Å; N204-S216 PolarHBondContact ND2-OG 2.79Å; N204-S216 PolarHBondContact OD1-N 3.1Å; N204-S216 PolarHBondContact OD1-OG 2.83Å
205M77.4Confident75.9Confident43 Ų4368.7 Ų68.721%0.21234%0.342CS..EExtended strand (participates in β ladder)trans-138.8158.7171.3-64.6-167.3-60.300111.2I214 K219 V229 L232M205-I214 HydrophobicContact CB-CG1 4.12Å; M205-I214 PolarHBondContact N-O 3.12Å; M205-I214 WeakPolarHBondContact O-CG1 3.13Å; M205-I214 PolarHBondContact O-N 2.72Å; M205-I214 VanDerWaalsContact O-O 3.06Å; M205-K219 HydrophobicContact CE-CB 3.54Å; M205-K219 HydrophobicContact CE-CG 3.89Å; M205-V229 HydrophobicContact CE-CG2 4.41Å; M205-V229 HydrophobicContact SD-CG2 4.18Å; M205-L232 VanDerWaalsContact C-CD2 3.45Å
206Y82.5Confident76.3Confident26 Ų2670.2 Ų70.210%0.10235%0.353CS..EExtended strand (participates in β ladder)trans-104.7126.2173.4-163.3-95.1000109.7V208 D211 L213 V229 A230 R235Y206-V208 HydrophobicContact CD1-CG2 4.36Å; Y206-V208 PolarHBondContact O-N 2.83Å; Y206-D211 VanDerWaalsContact OH-CG 3.23Å; Y206-D211 PolarHBondContact OH-O 2.91Å; Y206-D211 PolarHBondContact OH-OD1 2.91Å; Y206-L213 HydrophobicContact CD2-CD2 3.87Å; Y206-L213 HydrophobicContact CD2-CG 4.43Å; Y206-L213 HydrophobicContact CE2-CD2 4.44Å; Y206-V229 CarbonylContact O-C 3.58Å; Y206-V229 VanDerWaalsContact O-CA 3.23Å; Y206-V229 WeakPolarHBondContact O-CA 3.35Å; Y206-A230 PolarHBondContact N-O 3.39Å; Y206-A230 PolarHBondContact O-N 2.88Å; Y206-R235 HydrophobicContact CD1-CG 3.84Å; Y206-R235 HydrophobicContact CD2-CG 3.91Å; Y206-R235 HydrophobicContact CE1-CG 3.98Å; Y206-R235 HydrophobicContact CE2-CG 4.07Å; Y206-R235 HydrophobicContact CG-CB 4.3Å; Y206-R235 HydrophobicContact CG-CG 3.78Å; Y206-R235 PolarHBondContact OH-NE 3.45Å; Y206-R235 PolarHBondContact OH-NH2 2.83Å
207C83.6Confident77Confident0 Ų066.8 Ų66.80%034%0.335CS..EExtended strand (participates in β ladder)trans-83113.9167.6-165.20000109.8T209 D210 D211 Q212 I214 H227C207-T209 VanDerWaalsContact C-N 3.34Å; C207-D210 PolarHBondContact SG-OD2 2.95Å; C207-D211 WeakPolarHBondContact O-CA 3.47Å; C207-D211 PolarHBondContact O-N 3.36Å; C207-Q212 PolarHBondContact N-O 2.86Å; C207-Q212 PolarHBondContact O-N 3.27Å; C207-Q212 VanDerWaalsContact O-N 3.17Å; C207-I214 HydrophobicContact CB-CD1 4.19Å; C207-I214 HydrophobicContact CB-CG1 4.48Å; C207-I214 HydrophobicContact CB-CG2 4.29Å; C207-H227 VanDerWaalsContact SG-CB 3.59Å
208V83.5Confident77.7Confident62 Ų6264.4 Ų64.438%0.37632%0.324SS..THydrogen-bonded Turntrans-73.6-28.9178.3-174.90000111.1Y206 Q228 A230Y206-V208 HydrophobicContact CD1-CG2 4.36Å; Y206-V208 PolarHBondContact O-N 2.83Å; V208-Q228 HydrophobicContact CB-CB 4.38Å; V208-Q228 HydrophobicContact CB-CG 4.39Å; V208-Q228 PolarHBondContact N-O 2.77Å; V208-A230 HydrophobicContact CG2-CB 3.81Å
209T82.9Confident78.1Confident79 Ų7964.7 Ų64.749%0.48532%0.324SS..THydrogen-bonded Turntrans-71-37.9179.5-54.50000112.8C207 H227 Q228C207-T209 VanDerWaalsContact C-N 3.34Å; T209-H227 HydrophobicContact CG2-CB 4.3Å; T209-Q228 PolarHBondContact OG1-N 2.79Å
210D78.6Confident78.7Confident50 Ų5062.9 Ų62.927%0.26732%0.319SS..THydrogen-bonded Turntrans-107.3-0.3-176.2-46.2-71.9000113.6C207 Q212 H224 H227C207-D210 PolarHBondContact SG-OD2 2.95Å; D210-Q212 VanDerWaalsContact C-N 3.35Å; D210-Q212 HydrophobicContact CB-CB 4.47Å; D210-Q212 WeakPolarHBondContact O-CG 3.44Å; D210-Q212 PolarHBondContact O-N 3.48Å; D210-Q212 PolarHBondContact O-NE2 2.9Å; D210-H224 IonicContact OD2-CE1 2.7Å; D210-H224 PolarHBondContact OD2-CE1 3.49Å; D210-H224 IonicContact OD2-CG 3.86Å; D210-H224 IonicContact OD2-ND1 3.81Å; D210-H224 PolarHBondContact OD2-ND1 2.96Å; D210-H227 IonicContact OD1-CE1 2.72Å; D210-H227 PolarHBondContact OD1-CE1 3.19Å; D210-H227 IonicContact OD1-ND1 3.09Å; D210-H227 PolarHBondContact OD1-ND1 3.12Å; D210-H227 IonicContact OD2-CE1 3.72Å; D210-H227 IonicContact OD2-CG 3.17Å; D210-H227 IonicContact OD2-ND1 3.32Å; D210-H227 PolarHBondContact OD2-ND1 3.43Å
211D78.3Confident79.2Confident94 Ų9459.2 Ų59.250%0.50331%0.31SS..THydrogen-bonded Turntrans55.938.8-176.7-143.843.8000114.4Y206 C207 R235Y206-D211 VanDerWaalsContact OH-CG 3.23Å; Y206-D211 PolarHBondContact OH-O 2.91Å; Y206-D211 PolarHBondContact OH-OD1 2.91Å; C207-D211 WeakPolarHBondContact O-CA 3.47Å; C207-D211 PolarHBondContact O-N 3.36Å; D211-R235 IonicContact OD1-CZ 2.73Å; D211-R235 IonicContact OD1-NH2 3.13Å; D211-R235 PolarHBondContact OD1-NH2 3.02Å; D211-R235 IonicContact OD2-NH2 2.68Å
212Q77.8Confident79.5Confident93 Ų9356.7 Ų56.744%0.43530%0.303SS..EExtended strand (participates in β ladder)trans-132153.3-166.8-83166.573.500114.4C207 D210C207-Q212 PolarHBondContact N-O 2.86Å; C207-Q212 PolarHBondContact O-N 3.27Å; C207-Q212 VanDerWaalsContact O-N 3.17Å; D210-Q212 VanDerWaalsContact C-N 3.35Å; D210-Q212 HydrophobicContact CB-CB 4.47Å; D210-Q212 WeakPolarHBondContact O-CG 3.44Å; D210-Q212 PolarHBondContact O-N 3.48Å; D210-Q212 PolarHBondContact O-NE2 2.9Å
213L79.7Confident79.8Confident71 Ų7158.5 Ų58.537%0.37231%0.305SS..EExtended strand (participates in β ladder)trans-82.2129.2173.3-68168.2000110.9L193 V203 Y206 L232L193-L213 HydrophobicContact CD1-CD1 4.07Å; V203-L213 HydrophobicContact CB-CB 4.04Å; V203-L213 HydrophobicContact CG1-CB 4.05Å; V203-L213 HydrophobicContact CG2-CB 4.06Å; V203-L213 HydrophobicContact CG2-CD1 4.4Å; V203-L213 HydrophobicContact CG2-CD2 4.47Å; Y206-L213 HydrophobicContact CD2-CD2 3.87Å; Y206-L213 HydrophobicContact CD2-CG 4.43Å; Y206-L213 HydrophobicContact CE2-CD2 4.44Å; L213-L232 HydrophobicContact CD2-CD2 3.38Å
214I80.3Confident80Confident3 Ų358.2 Ų58.22%0.01530%0.303CS..EExtended strand (participates in β ladder)trans-134.6159.2-17763.5164.4000111.9V203 N204 M205 C207 C218 K219 H224 V229V203-I214 CarbonylContact C-O 3.3Å; V203-I214 WeakPolarHBondContact CA-O 3.36Å; N204-I214 PolarHBondContact N-O 3.33Å; M205-I214 HydrophobicContact CB-CG1 4.12Å; M205-I214 PolarHBondContact N-O 3.12Å; M205-I214 WeakPolarHBondContact O-CG1 3.13Å; M205-I214 PolarHBondContact O-N 2.72Å; M205-I214 VanDerWaalsContact O-O 3.06Å; C207-I214 HydrophobicContact CB-CD1 4.19Å; C207-I214 HydrophobicContact CB-CG1 4.48Å; C207-I214 HydrophobicContact CB-CG2 4.29Å; I214-C218 HydrophobicContact CB-CB 3.81Å; I214-C218 HydrophobicContact CD1-CB 4.09Å; I214-C218 HydrophobicContact CG1-CB 4.46Å; I214-C218 HydrophobicContact CG2-CB 4.26Å; I214-K219 HydrophobicContact CD1-CB 4.4Å; I214-H224 HydrophobicContact CD1-CB 4.12Å; I214-V229 HydrophobicContact CD1-CG1 3.78Å
215C82.6Confident80.1Confident0 Ų062.4 Ų62.40%031%0.313CS..  trans-87.6179.5166.468.60000111.6C195 E201 K202 L217 C218C195-C215 HydrophobicContact CB-CB 3.75Å; E201-C215 HydrophobicContact CB-CB 3.66Å; E201-C215 HydrophobicContact CG-CB 4.38Å; K202-C215 VanDerWaalsContact O-CB 3.29Å; K202-C215 WeakPolarHBondContact O-CB 3.39Å; C215-L217 PolarHBondContact SG-N 3.49Å; C215-C218 WeakPolarHBondContact O-CB 3.11Å
216S80.4Confident80.4Confident38 Ų3867.2 Ų67.227%0.26634%0.339SS..Hα-helixtrans-69.4-32.1176.3-61.10000113.1N204 C218 K219 L220N204-S216 VanDerWaalsContact CG-OG 3.31Å; N204-S216 PolarHBondContact ND2-OG 2.79Å; N204-S216 PolarHBondContact OD1-N 3.1Å; N204-S216 PolarHBondContact OD1-OG 2.83Å; S216-C218 VanDerWaalsContact C-N 3.34Å; S216-C218 PolarHBondContact O-N 3.22Å; S216-K219 PolarHBondContact O-N 2.72Å; S216-K219 VanDerWaalsContact O-N 3.13Å; S216-L220 WeakPolarHBondContact O-CG 3.45Å; S216-L220 PolarHBondContact O-N 2.86Å
217L80.1Confident80.6Confident58 Ų5869 Ų6930%0.30435%0.348SS..Hα-helixtrans-64.2-37177.9-58.7-171.6000112.3E201 C215 K219 L220 V221 G222E201-L217 HydrophobicContact CG-CD1 3.62Å; E201-L217 HydrophobicContact CG-CG 3.93Å; C215-L217 PolarHBondContact SG-N 3.49Å; L217-K219 PolarHBondContact O-N 2.97Å; L217-K219 VanDerWaalsContact O-N 3.15Å; L217-L220 PolarHBondContact O-N 2.68Å; L217-V221 PolarHBondContact O-N 3.37Å; L217-G222 PolarHBondContact O-N 3.03Å
218C81Confident80.6Confident0 Ų075.3 Ų75.30%038%0.378CS..Hα-helixtrans-54.7-30.8172.8-74.90000114.2C195 E197 H198 I214 C215 S216 G222 H224C195-C218 PolarHBondContact SG-SG 3.04Å; E197-C218 PolarHBondContact OE2-SG 2.74Å; H198-C218 PolarHBondContact ND1-SG 3.33Å; I214-C218 HydrophobicContact CB-CB 3.81Å; I214-C218 HydrophobicContact CD1-CB 4.09Å; I214-C218 HydrophobicContact CG1-CB 4.46Å; I214-C218 HydrophobicContact CG2-CB 4.26Å; C215-C218 WeakPolarHBondContact O-CB 3.11Å; S216-C218 VanDerWaalsContact C-N 3.34Å; S216-C218 PolarHBondContact O-N 3.22Å; C218-G222 CarbonylContact O-C 3.55Å; C218-G222 VanDerWaalsContact O-C 3.22Å; C218-H224 CarbonylContact O-C 3.58Å; C218-H224 WeakPolarHBondContact O-CA 3.4Å; C218-H224 WeakPolarHBondContact O-CB 3.3Å; C218-H224 PolarHBondContact O-N 2.8Å
219K79.9Confident80.7Confident57 Ų5774.5 Ų74.525%0.24837%0.373CS..Hα-helixtrans-95.4-28.5179.5-17956.8177.1176.10113.1M205 I214 S216 L217 H224 R225 H227 V229M205-K219 HydrophobicContact CE-CB 3.54Å; M205-K219 HydrophobicContact CE-CG 3.89Å; I214-K219 HydrophobicContact CD1-CB 4.4Å; S216-K219 PolarHBondContact O-N 2.72Å; S216-K219 VanDerWaalsContact O-N 3.13Å; L217-K219 PolarHBondContact O-N 2.97Å; L217-K219 VanDerWaalsContact O-N 3.15Å; K219-H224 VanDerWaalsContact CD-O 3.3Å; K219-H224 WeakPolarHBondContact CD-O 3.23Å; K219-R225 WeakPolarHBondContact CE-O 3.29Å; K219-R225 PolarHBondContact NZ-O 3.22Å; K219-R225 WeakPolarHBondContact O-CA 3.32Å; K219-H227 PolarHBondContact NZ-O 3.17Å; K219-V229 HydrophobicContact CD-CG1 3.89Å; K219-V229 HydrophobicContact CD-CG2 4.21Å; K219-V229 HydrophobicContact CG-CG1 4.29Å; K219-V229 HydrophobicContact CG-CG2 4.26Å
220L78.9Confident80.7Confident122 Ų12272.1 Ų72.164%0.63936%0.362SS*.Hα-helixtrans-82.9-38.9179.7-69.2170.8000112.8S216 L217S216-L220 WeakPolarHBondContact O-CG 3.45Å; S216-L220 PolarHBondContact O-N 2.86Å; L217-L220 PolarHBondContact O-N 2.68Å
221V77.3Confident80.9Confident119 Ų11971.9 Ų71.972%0.72137%0.367SS*.THydrogen-bonded Turntrans-138.1-28.4-170.5-150.60000113.1L217L217-V221 PolarHBondContact O-N 3.37Å
222G78.5Confident81Confident18 Ų1870.1 Ų70.119%0.18636%0.357CS..SBendtrans-80.5-167.3-178.400000115.3L217 C218 H224 R225L217-G222 PolarHBondContact O-N 3.03Å; C218-G222 CarbonylContact O-C 3.55Å; C218-G222 VanDerWaalsContact O-C 3.22Å; G222-H224 PolarHBondContact O-N 3.29Å; G222-R225 PolarHBondContact O-N 3.26Å
223R80.1Confident81.1Confident199 Ų19969.3 Ų69.375%0.75136%0.361SS*.THydrogen-bonded Turntrans-72.4-10.9-166.7-70.1-175.9-69.6-148-3.9115.1E197E197-R223 IonicContact OE1-CZ 2.92Å; E197-R223 IonicContact OE1-NE 2.82Å; E197-R223 PolarHBondContact OE1-NE 3.44Å; E197-R223 IonicContact OE1-NH2 3.62Å; E197-R223 PolarHBondContact OE1-NH2 3.33Å
224H79.9Confident81.1Confident18 Ų1869.9 Ų69.98%0.08337%0.365CS..THydrogen-bonded Turntrans-98.214.9-178.7-52.4-92.9000112.6E197 D210 I214 C218 K219 G222 D226 H227E197-H224 IonicContact OE1-NE2 3.84Å; E197-H224 IonicContact OE2-CD2 2.75Å; D210-H224 IonicContact OD2-CE1 2.7Å; D210-H224 PolarHBondContact OD2-CE1 3.49Å; D210-H224 IonicContact OD2-CG 3.86Å; D210-H224 IonicContact OD2-ND1 3.81Å; D210-H224 PolarHBondContact OD2-ND1 2.96Å; I214-H224 HydrophobicContact CD1-CB 4.12Å; C218-H224 CarbonylContact O-C 3.58Å; C218-H224 WeakPolarHBondContact O-CA 3.4Å; C218-H224 WeakPolarHBondContact O-CB 3.3Å; C218-H224 PolarHBondContact O-N 2.8Å; K219-H224 VanDerWaalsContact CD-O 3.3Å; K219-H224 WeakPolarHBondContact CD-O 3.23Å; G222-H224 PolarHBondContact O-N 3.29Å; H224-D226 VanDerWaalsContact C-N 3.31Å; H224-D226 PolarHBondContact O-N 3.36Å; H224-H227 HydrophobicContact CB-CB 4.38Å; H224-H227 PolarHBondContact O-N 3.45Å; H224-H227 VanDerWaalsContact O-N 3.12Å
225R79.1Confident81.2Confident160 Ų16073.1 Ų73.160%0.60438%0.377SS*.THydrogen-bonded Turntrans-50.2-44.1-175.5-177178.4175.4179.1-0.5114.2K219 G222K219-R225 WeakPolarHBondContact CE-O 3.29Å; K219-R225 PolarHBondContact NZ-O 3.22Å; K219-R225 WeakPolarHBondContact O-CA 3.32Å; G222-R225 PolarHBondContact O-N 3.26Å
226D82.9Confident81.2Confident144 Ų14479.7 Ų79.777%0.7740%0.403SS*.THydrogen-bonded Turntrans-100.5-0.2-176.2-57.7-57.1000113.2H224H224-D226 VanDerWaalsContact C-N 3.31Å; H224-D226 PolarHBondContact O-N 3.36Å
227H87.5Confident81.5Confident63 Ų6384 Ų8429%0.29242%0.419SS..SBendtrans-83.3156.2-176.3-68.7-169000112.7C207 T209 D210 K219 H224 V229C207-H227 VanDerWaalsContact SG-CB 3.59Å; T209-H227 HydrophobicContact CG2-CB 4.3Å; D210-H227 IonicContact OD1-CE1 2.72Å; D210-H227 PolarHBondContact OD1-CE1 3.19Å; D210-H227 IonicContact OD1-ND1 3.09Å; D210-H227 PolarHBondContact OD1-ND1 3.12Å; D210-H227 IonicContact OD2-CE1 3.72Å; D210-H227 IonicContact OD2-CG 3.17Å; D210-H227 IonicContact OD2-ND1 3.32Å; D210-H227 PolarHBondContact OD2-ND1 3.43Å; K219-H227 PolarHBondContact NZ-O 3.17Å; H224-H227 HydrophobicContact CB-CB 4.38Å; H224-H227 PolarHBondContact O-N 3.45Å; H224-H227 VanDerWaalsContact O-N 3.12Å; H227-V229 PolarHBondContact O-N 2.99Å
228Q84.1Confident81.8Confident134 Ų13487.7 Ų87.763%0.62643%0.432SS*.  trans-76.3125.2179.9-171.8175.623.600110.3V208 T209V208-Q228 HydrophobicContact CB-CB 4.38Å; V208-Q228 HydrophobicContact CB-CG 4.39Å; V208-Q228 PolarHBondContact N-O 2.77Å; T209-Q228 PolarHBondContact OG1-N 2.79Å
229V84.6Confident82Confident44 Ų4491.7 Ų91.727%0.26745%0.453SS..EExtended strand (participates in β ladder)trans-117.8150.2179.1-60.90000111.3M205 Y206 I214 K219 H227M205-V229 HydrophobicContact CE-CG2 4.41Å; M205-V229 HydrophobicContact SD-CG2 4.18Å; Y206-V229 CarbonylContact O-C 3.58Å; Y206-V229 VanDerWaalsContact O-CA 3.23Å; Y206-V229 WeakPolarHBondContact O-CA 3.35Å; I214-V229 HydrophobicContact CD1-CG1 3.78Å; K219-V229 HydrophobicContact CD-CG1 3.89Å; K219-V229 HydrophobicContact CD-CG2 4.21Å; K219-V229 HydrophobicContact CG-CG1 4.29Å; K219-V229 HydrophobicContact CG-CG2 4.26Å; H227-V229 PolarHBondContact O-N 2.99Å
230A83.4Confident82.4Confident30 Ų3094.6 Ų94.625%0.24847%0.466CS..EExtended strand (participates in β ladder)trans-131.8158.3176.700000110.8Y206 V208Y206-A230 PolarHBondContact N-O 3.39Å; Y206-A230 PolarHBondContact O-N 2.88Å; V208-A230 HydrophobicContact CG2-CB 3.81Å
231A83.1Confident83Confident45 Ų4595.6 Ų95.637%0.37247%0.467SS..EExtended strand (participates in β ladder)trans-65144.1171.400000110.8S233 D234 R235A231-S233 VanDerWaalsContact C-N 3.28Å; A231-S233 PolarHBondContact O-N 3.44Å; A231-D234 PolarHBondContact O-N 3.31Å; A231-R235 PolarHBondContact O-N 3.38Å
232L80.9Confident83.5Confident56 Ų5692 Ų9229%0.29345%0.45SS..Hα-helixtrans-59.8-40177.7-65.9-176.6000111.7M205 L213 R235 Y236M205-L232 VanDerWaalsContact C-CD2 3.45Å; L213-L232 HydrophobicContact CD2-CD2 3.38Å; L232-R235 PolarHBondContact O-N 3.34Å; L232-Y236 WeakPolarHBondContact O-CB 3.22Å; L232-Y236 PolarHBondContact O-N 2.83Å
233S78.7Confident84.1Confident76 Ų7697.1 Ų97.153%0.53147%0.472SS..Hα-helixtrans-56.4-54.3178.3-44.30000112A231 R235 Y236 E237A231-S233 VanDerWaalsContact C-N 3.28Å; A231-S233 PolarHBondContact O-N 3.44Å; S233-R235 VanDerWaalsContact C-N 3.29Å; S233-R235 PolarHBondContact O-N 3.29Å; S233-Y236 WeakPolarHBondContact O-CB 3.49Å; S233-Y236 PolarHBondContact O-N 3.47Å; S233-E237 PolarHBondContact O-N 2.83Å
234D80.1Confident84.6Confident83 Ų8392.5 Ų92.544%0.44446%0.463SS..Hα-helixtrans-58.7-38.2-179.8-62.432.4000112.9A231 K238A231-D234 PolarHBondContact O-N 3.31Å; D234-K238 WeakPolarHBondContact O-CB 3.15Å; D234-K238 VanDerWaalsContact O-CD 3.25Å; D234-K238 WeakPolarHBondContact O-CD 3.25Å; D234-K238 WeakPolarHBondContact O-CG 3.27Å; D234-K238 PolarHBondContact O-N 3.19Å
235R82.8Confident85.2Confident72 Ų7294.5 Ų94.527%0.27248%0.479SS..Hα-helixtrans-75.9-40178.5-176.260.7163.7163.9-4.7111Y206 D211 A231 L232 S233 L239Y206-R235 HydrophobicContact CD1-CG 3.84Å; Y206-R235 HydrophobicContact CD2-CG 3.91Å; Y206-R235 HydrophobicContact CE1-CG 3.98Å; Y206-R235 HydrophobicContact CE2-CG 4.07Å; Y206-R235 HydrophobicContact CG-CB 4.3Å; Y206-R235 HydrophobicContact CG-CG 3.78Å; Y206-R235 PolarHBondContact OH-NE 3.45Å; Y206-R235 PolarHBondContact OH-NH2 2.83Å; D211-R235 IonicContact OD1-CZ 2.73Å; D211-R235 IonicContact OD1-NH2 3.13Å; D211-R235 PolarHBondContact OD1-NH2 3.02Å; D211-R235 IonicContact OD2-NH2 2.68Å; A231-R235 PolarHBondContact O-N 3.38Å; L232-R235 PolarHBondContact O-N 3.34Å; S233-R235 VanDerWaalsContact C-N 3.29Å; S233-R235 PolarHBondContact O-N 3.29Å; R235-L239 HydrophobicContact CG-CD1 3.94Å; R235-L239 HydrophobicContact CG-CG 4.48Å; R235-L239 WeakPolarHBondContact O-CB 3.2Å; R235-L239 WeakPolarHBondContact O-CG 3.39Å; R235-L239 PolarHBondContact O-N 3.38Å
236Y83Confident85.8Confident137 Ų13791.9 Ų91.954%0.53748%0.477SS..Hα-helixtrans-59.8-52.3174.7170.3-95.1000111.4L232 S233 K238 L239 K240L232-Y236 WeakPolarHBondContact O-CB 3.22Å; L232-Y236 PolarHBondContact O-N 2.83Å; S233-Y236 WeakPolarHBondContact O-CB 3.49Å; S233-Y236 PolarHBondContact O-N 3.47Å; Y236-K238 PolarHBondContact O-N 3.48Å; Y236-L239 PolarHBondContact O-N 2.97Å; Y236-K240 HydrophobicContact CE1-CD 3.79Å; Y236-K240 WeakPolarHBondContact O-CB 3.33Å; Y236-K240 PolarHBondContact O-N 2.87Å; Y236-K240 PolarHBondContact OH-NZ 2.86Å
237E86.6Confident86.4Confident130 Ų13089.3 Ų89.361%0.60746%0.463SS*.Hα-helixtrans-62.1-44.6-179-71.3-174171.900111.7S233 K240 Q241S233-E237 PolarHBondContact O-N 2.83Å; E237-K240 PolarHBondContact O-N 3.4Å; E237-Q241 VanDerWaalsContact O-CB 3.27Å; E237-Q241 WeakPolarHBondContact O-CB 3.34Å; E237-Q241 PolarHBondContact O-N 3.31Å
238K85.4Confident86.7Confident134 Ų13489.4 Ų89.458%0.58347%0.47SS*.Hα-helixtrans-65-42.2178.3-71.1168.7-170.11610112.7D234 Y236 A242D234-K238 WeakPolarHBondContact O-CB 3.15Å; D234-K238 VanDerWaalsContact O-CD 3.25Å; D234-K238 WeakPolarHBondContact O-CD 3.25Å; D234-K238 WeakPolarHBondContact O-CG 3.27Å; D234-K238 PolarHBondContact O-N 3.19Å; Y236-K238 PolarHBondContact O-N 3.48Å; K238-A242 WeakPolarHBondContact O-CB 3.36Å; K238-A242 PolarHBondContact O-N 3.04Å
239L85Confident87.1Confident84 Ų8487.3 Ų87.344%0.4446%0.463SS..Hα-helixtrans-68.8-40.8176.1-74.7174.5000111.8R235 Y236 A242 L243R235-L239 HydrophobicContact CG-CD1 3.94Å; R235-L239 HydrophobicContact CG-CG 4.48Å; R235-L239 WeakPolarHBondContact O-CB 3.2Å; R235-L239 WeakPolarHBondContact O-CG 3.39Å; R235-L239 PolarHBondContact O-N 3.38Å; Y236-L239 PolarHBondContact O-N 2.97Å; L239-A242 PolarHBondContact O-N 3.38Å; L239-L243 WeakPolarHBondContact O-CB 3.32Å; L239-L243 PolarHBondContact O-N 2.88Å
240K88.4Confident87.5Confident119 Ų11990.8 Ų90.852%0.51748%0.48SS..Hα-helixtrans-62.7-46.3176.6-175.3178.1-173.2175.10111.7Y236 E237 L243 D244Y236-K240 HydrophobicContact CE1-CD 3.79Å; Y236-K240 WeakPolarHBondContact O-CB 3.33Å; Y236-K240 PolarHBondContact O-N 2.87Å; Y236-K240 PolarHBondContact OH-NZ 2.86Å; E237-K240 PolarHBondContact O-N 3.4Å; K240-L243 PolarHBondContact O-N 3.5Å; K240-D244 VanDerWaalsContact O-CB 3.28Å; K240-D244 WeakPolarHBondContact O-CB 3.32Å; K240-D244 PolarHBondContact O-N 3.29Å
241Q91.5Very high88Confident143 Ų14393.7 Ų93.767%0.66849%0.49SS*.Hα-helixtrans-64.7-38.7177.1-170.8179.928.600112E237 S245E237-Q241 VanDerWaalsContact O-CB 3.27Å; E237-Q241 WeakPolarHBondContact O-CB 3.34Å; E237-Q241 PolarHBondContact O-N 3.31Å; Q241-S245 VanDerWaalsContact O-CB 3.28Å; Q241-S245 WeakPolarHBondContact O-CB 3.28Å; Q241-S245 PolarHBondContact O-N 2.89Å
242A88.9Confident88.6Confident44 Ų4497.5 Ų97.536%0.36450%0.498SS..Hα-helixtrans-65.8-40.9174.100000112.1K238 L239 N246K238-A242 WeakPolarHBondContact O-CB 3.36Å; K238-A242 PolarHBondContact O-N 3.04Å; L239-A242 PolarHBondContact O-N 3.38Å; A242-N246 WeakPolarHBondContact O-CB 3.28Å; A242-N246 VanDerWaalsContact O-CG 3.23Å; A242-N246 PolarHBondContact O-N 2.99Å; A242-N246 PolarHBondContact O-ND2 2.93Å; A242-N246 VanDerWaalsContact O-ND2 3.07Å
243L89.8Confident89.2Confident124 Ų124102.7 Ų102.765%0.64951%0.514SS*.Hα-helixtrans-65.7-46.6176.9-173.267.4000111.6L239 K240 N246 L247L239-L243 WeakPolarHBondContact O-CB 3.32Å; L239-L243 PolarHBondContact O-N 2.88Å; K240-L243 PolarHBondContact O-N 3.5Å; L243-N246 PolarHBondContact O-N 2.84Å; L243-L247 VanDerWaalsContact O-CB 3.31Å; L243-L247 WeakPolarHBondContact O-CB 3.31Å; L243-L247 PolarHBondContact O-N 2.92Å
244D90.9Very high89.9Confident102 Ų102102.9 Ų102.955%0.54551%0.509SS..Hα-helixtrans-61.4-42.2177.8-175.675.5000112.3K240 L247 S248K240-D244 VanDerWaalsContact O-CB 3.28Å; K240-D244 WeakPolarHBondContact O-CB 3.32Å; K240-D244 PolarHBondContact O-N 3.29Å; D244-L247 PolarHBondContact O-N 2.83Å; D244-S248 WeakPolarHBondContact O-CB 3.35Å; D244-S248 PolarHBondContact O-N 3.27Å; D244-S248 PolarHBondContact O-OG 3.44Å
245S93.5Very high90.6Very high60 Ų60103.2 Ų103.242%0.4251%0.511SS..Hα-helixtrans-64.4-44.8173.3-1740000112.3Q241 S248 N249Q241-S245 VanDerWaalsContact O-CB 3.28Å; Q241-S245 WeakPolarHBondContact O-CB 3.28Å; Q241-S245 PolarHBondContact O-N 2.89Å; S245-S248 PolarHBondContact O-N 3.13Å; S245-N249 WeakPolarHBondContact O-CB 3.34Å; S245-N249 PolarHBondContact O-N 3.07Å; S245-N249 PolarHBondContact O-ND2 3.16Å
246N91.8Very high91.2Very high105 Ų105103.3 Ų103.356%0.56151%0.514SS*.Hα-helixtrans-65.7-40.4177.7-75.7-32.4000112.2A242 L243 N249 L250A242-N246 WeakPolarHBondContact O-CB 3.28Å; A242-N246 VanDerWaalsContact O-CG 3.23Å; A242-N246 PolarHBondContact O-N 2.99Å; A242-N246 PolarHBondContact O-ND2 2.93Å; A242-N246 VanDerWaalsContact O-ND2 3.07Å; L243-N246 PolarHBondContact O-N 2.84Å; N246-N249 PolarHBondContact O-N 2.98Å; N246-L250 WeakPolarHBondContact O-CB 3.44Å; N246-L250 PolarHBondContact O-N 3.37Å
247L94.1Very high91.7Very high91 Ų91102 Ų10248%0.47652%0.516SS..Hα-helixtrans-63.7-45.7175.5-179.860.2000111.2L243 D244 N249 L250 I251L243-L247 VanDerWaalsContact O-CB 3.31Å; L243-L247 WeakPolarHBondContact O-CB 3.31Å; L243-L247 PolarHBondContact O-N 2.92Å; D244-L247 PolarHBondContact O-N 2.83Å; L247-N249 VanDerWaalsContact C-N 3.32Å; L247-N249 PolarHBondContact O-N 2.89Å; L247-L250 PolarHBondContact O-N 2.9Å; L247-L250 VanDerWaalsContact O-N 3.13Å; L247-I251 HydrophobicContact CD1-CD1 4.1Å; L247-I251 HydrophobicContact CD1-CG1 4.33Å; L247-I251 HydrophobicContact CG-CD1 3.95Å; L247-I251 WeakPolarHBondContact O-CG1 3.49Å; L247-I251 PolarHBondContact O-N 3.34Å
248S93.5Very high92.1Very high64 Ų64100.8 Ų100.845%0.44851%0.51SS..Hα-helixtrans-59.3-41.8175.2-630000112.3D244 S245 K252D244-S248 WeakPolarHBondContact O-CB 3.35Å; D244-S248 PolarHBondContact O-N 3.27Å; D244-S248 PolarHBondContact O-OG 3.44Å; S245-S248 PolarHBondContact O-N 3.13Å; S248-K252 WeakPolarHBondContact O-CB 3.45Å; S248-K252 PolarHBondContact O-N 3.41Å
249N94Very high92.5Very high90 Ų9097.2 Ų97.248%0.48150%0.503SS..Hα-helixtrans-65.6-37.5174.7-76.1-45.8000112.5S245 N246 L247 R253S245-N249 WeakPolarHBondContact O-CB 3.34Å; S245-N249 PolarHBondContact O-N 3.07Å; S245-N249 PolarHBondContact O-ND2 3.16Å; N246-N249 PolarHBondContact O-N 2.98Å; L247-N249 VanDerWaalsContact C-N 3.32Å; L247-N249 PolarHBondContact O-N 2.89Å; N249-R253 WeakPolarHBondContact O-CB 3.48Å; N249-R253 VanDerWaalsContact O-CG 3.31Å; N249-R253 WeakPolarHBondContact O-CG 3.37Å; N249-R253 PolarHBondContact O-N 3.45Å
250L92.4Very high92.8Very high118 Ų11897.8 Ų97.862%0.61851%0.505SS*.Hα-helixtrans-69.6-44.8178.1-175.462.6000111.8N246 L247 K252 R253 N254N246-L250 WeakPolarHBondContact O-CB 3.44Å; N246-L250 PolarHBondContact O-N 3.37Å; L247-L250 PolarHBondContact O-N 2.9Å; L247-L250 VanDerWaalsContact O-N 3.13Å; L250-K252 VanDerWaalsContact C-N 3.33Å; L250-K252 PolarHBondContact O-N 2.77Å; L250-R253 WeakPolarHBondContact O-CB 3.45Å; L250-R253 PolarHBondContact O-N 2.87Å; L250-R253 VanDerWaalsContact O-N 3.16Å; L250-N254 PolarHBondContact O-N 3.04Å
251I94.6Very high93.1Very high90 Ų9097.6 Ų97.646%0.46251%0.508SS..Hα-helixtrans-58.8-46174.5-67.7165.2000110L247 R253 N254 N255L247-I251 HydrophobicContact CD1-CD1 4.1Å; L247-I251 HydrophobicContact CD1-CG1 4.33Å; L247-I251 HydrophobicContact CG-CD1 3.95Å; L247-I251 WeakPolarHBondContact O-CG1 3.49Å; L247-I251 PolarHBondContact O-N 3.34Å; I251-R253 VanDerWaalsContact C-N 3.32Å; I251-R253 PolarHBondContact O-N 2.96Å; I251-N254 PolarHBondContact O-N 2.98Å; I251-N254 VanDerWaalsContact O-N 3.17Å; I251-N255 VanDerWaalsContact O-CG 3.28Å; I251-N255 PolarHBondContact O-N 3.04Å; I251-N255 PolarHBondContact O-OD1 3.06Å
252K95.1Very high93.3Very high125 Ų12592.2 Ų92.254%0.54349%0.491SS..Hα-helixtrans-58-43.9175.5-170.6179.8-175.7-950112S248 L250 N254 N255 E256S248-K252 WeakPolarHBondContact O-CB 3.45Å; S248-K252 PolarHBondContact O-N 3.41Å; L250-K252 VanDerWaalsContact C-N 3.33Å; L250-K252 PolarHBondContact O-N 2.77Å; K252-N254 VanDerWaalsContact C-N 3.35Å; K252-N255 PolarHBondContact O-N 2.97Å; K252-E256 IonicContact NZ-OE1 2.69Å; K252-E256 PolarHBondContact NZ-OE1 3.37Å; K252-E256 VanDerWaalsContact O-CG 3.3Å; K252-E256 WeakPolarHBondContact O-CG 3.49Å; K252-E256 PolarHBondContact O-N 3.41Å
253R93.4Very high93.5Very high165 Ų16595.6 Ų95.662%0.62350%0.497SS*.Hα-helixtrans-64-36176.7-78.4-79.3169.974-1112.9N249 L250 I251 E256 L257N249-R253 WeakPolarHBondContact O-CB 3.48Å; N249-R253 VanDerWaalsContact O-CG 3.31Å; N249-R253 WeakPolarHBondContact O-CG 3.37Å; N249-R253 PolarHBondContact O-N 3.45Å; L250-R253 WeakPolarHBondContact O-CB 3.45Å; L250-R253 PolarHBondContact O-N 2.87Å; L250-R253 VanDerWaalsContact O-N 3.16Å; I251-R253 VanDerWaalsContact C-N 3.32Å; I251-R253 PolarHBondContact O-N 2.96Å; R253-E256 WeakPolarHBondContact CD-OE2 3.31Å; R253-E256 IonicContact NE-OE2 3.92Å; R253-E256 PolarHBondContact O-N 3.17Å; R253-L257 WeakPolarHBondContact O-CG 3.46Å; R253-L257 PolarHBondContact O-N 3.16Å
254N93.7Very high93.5Very high81 Ų8195.2 Ų95.243%0.43350%0.495SS..Hα-helixtrans-65.8-47.4175.8-150.677000111.1L250 I251 K252 E256 L257 E258L250-N254 PolarHBondContact O-N 3.04Å; I251-N254 PolarHBondContact O-N 2.98Å; I251-N254 VanDerWaalsContact O-N 3.17Å; K252-N254 VanDerWaalsContact C-N 3.35Å; N254-E256 VanDerWaalsContact C-N 3.28Å; N254-E256 PolarHBondContact O-N 3.05Å; N254-L257 WeakPolarHBondContact O-CA 3.38Å; N254-L257 WeakPolarHBondContact O-CB 3.48Å; N254-L257 PolarHBondContact O-N 3.04Å; N254-E258 PolarHBondContact ND2-OE1 3.5Å; N254-E258 WeakPolarHBondContact O-CG 3.3Å; N254-E258 PolarHBondContact O-N 3.08Å
255N94.9Very high93.7Very high90 Ų9094.4 Ų94.448%0.48149%0.49SS..Hα-helixtrans-62.9-34.6177.1-59.13.3000112I251 K252 S259I251-N255 VanDerWaalsContact O-CG 3.28Å; I251-N255 PolarHBondContact O-N 3.04Å; I251-N255 PolarHBondContact O-OD1 3.06Å; K252-N255 PolarHBondContact O-N 2.97Å; N255-S259 WeakPolarHBondContact O-CB 3.41Å; N255-S259 PolarHBondContact O-N 3.44Å; N255-S259 VanDerWaalsContact O-N 3.08Å
256E95.1Very high93.6Very high73 Ų7397.8 Ų97.834%0.34150%0.499SS..Hα-helixtrans-62.9-42.6171.3-76168.7-17900111.6K252 R253 N254 S259 L260K252-E256 IonicContact NZ-OE1 2.69Å; K252-E256 PolarHBondContact NZ-OE1 3.37Å; K252-E256 VanDerWaalsContact O-CG 3.3Å; K252-E256 WeakPolarHBondContact O-CG 3.49Å; K252-E256 PolarHBondContact O-N 3.41Å; R253-E256 WeakPolarHBondContact CD-OE2 3.31Å; R253-E256 IonicContact NE-OE2 3.92Å; R253-E256 PolarHBondContact O-N 3.17Å; N254-E256 VanDerWaalsContact C-N 3.28Å; N254-E256 PolarHBondContact O-N 3.05Å; E256-S259 PolarHBondContact O-N 2.84Å; E256-L260 WeakPolarHBondContact O-CG 3.46Å; E256-L260 PolarHBondContact O-N 3.15Å; E256-L260 VanDerWaalsContact O-N 3.1Å
257L93.2Very high93.4Very high110 Ų11096.8 Ų96.858%0.57650%0.497SS*.Hα-helixtrans-68.8-42.1176.6-72.3169.4000112.8R253 N254 S259 L260 M261R253-L257 WeakPolarHBondContact O-CG 3.46Å; R253-L257 PolarHBondContact O-N 3.16Å; N254-L257 WeakPolarHBondContact O-CA 3.38Å; N254-L257 WeakPolarHBondContact O-CB 3.48Å; N254-L257 PolarHBondContact O-N 3.04Å; L257-S259 VanDerWaalsContact C-N 3.31Å; L257-S259 PolarHBondContact O-N 3.43Å; L257-L260 PolarHBondContact O-N 3.1Å; L257-L260 VanDerWaalsContact O-N 3.15Å; L257-M261 WeakPolarHBondContact O-CB 3.44Å; L257-M261 PolarHBondContact O-N 3.5Å
258E94.1Very high93.3Very high104 Ų10495.8 Ų95.849%0.48650%0.497SS..Hα-helixtrans-59.7-41.9174.2-72.1169.9-164.600111.5N254 L260 M261 G262N254-E258 PolarHBondContact ND2-OE1 3.5Å; N254-E258 WeakPolarHBondContact O-CG 3.3Å; N254-E258 PolarHBondContact O-N 3.08Å; E258-L260 VanDerWaalsContact C-N 3.34Å; E258-L260 PolarHBondContact O-N 3.26Å; E258-M261 PolarHBondContact O-N 2.95Å; E258-G262 PolarHBondContact O-N 3.39Å
259S94.7Very high93.3Very high60 Ų6097.9 Ų97.942%0.4250%0.5SS..Hα-helixtrans-64.1-36.4174.5-172.50000112.8N255 E256 L257 K263N255-S259 WeakPolarHBondContact O-CB 3.41Å; N255-S259 PolarHBondContact O-N 3.44Å; N255-S259 VanDerWaalsContact O-N 3.08Å; E256-S259 PolarHBondContact O-N 2.84Å; L257-S259 VanDerWaalsContact C-N 3.31Å; L257-S259 PolarHBondContact O-N 3.43Å; S259-K263 WeakPolarHBondContact O-CD 3.34Å; S259-K263 VanDerWaalsContact O-CG 3.32Å; S259-K263 WeakPolarHBondContact O-CG 3.45Å; S259-K263 PolarHBondContact O-N 3.47Å
260L92.3Very high93Very high95 Ų9599.8 Ų99.850%0.49751%0.506SS..Hα-helixtrans-70-41.6174.5-72.2167.1000111.7E256 L257 E258 G262 K263 L264E256-L260 WeakPolarHBondContact O-CG 3.46Å; E256-L260 PolarHBondContact O-N 3.15Å; E256-L260 VanDerWaalsContact O-N 3.1Å; L257-L260 PolarHBondContact O-N 3.1Å; L257-L260 VanDerWaalsContact O-N 3.15Å; E258-L260 VanDerWaalsContact C-N 3.34Å; E258-L260 PolarHBondContact O-N 3.26Å; L260-G262 PolarHBondContact O-N 3.23Å; L260-K263 PolarHBondContact O-N 2.96Å; L260-L264 WeakPolarHBondContact O-CG 3.39Å; L260-L264 PolarHBondContact O-N 3.33Å
261M94.1Very high92.6Very high115 Ų11598.5 Ų98.557%0.56750%0.502SS*.Hα-helixtrans-60.8-44.2175.3-175.1173.466.900111.5L257 E258 K263 L264 I265L257-M261 WeakPolarHBondContact O-CB 3.44Å; L257-M261 PolarHBondContact O-N 3.5Å; E258-M261 PolarHBondContact O-N 2.95Å; M261-K263 VanDerWaalsContact C-N 3.32Å; M261-K263 PolarHBondContact O-N 3.43Å; M261-L264 PolarHBondContact O-N 2.93Å; M261-I265 HydrophobicContact CG-CD1 4.05Å; M261-I265 WeakPolarHBondContact O-CG1 3.47Å; M261-I265 PolarHBondContact O-N 2.73Å
262G94.6Very high92.4Very high31 Ų3199.7 Ų99.732%0.3251%0.506SS..Hα-helixtrans-59.1-40.2174.600000113.2E258 L260 Q266E258-G262 PolarHBondContact O-N 3.39Å; L260-G262 PolarHBondContact O-N 3.23Å; G262-Q266 WeakPolarHBondContact O-CG 3.46Å; G262-Q266 PolarHBondContact O-N 3.07Å
263K93.4Very high92.2Very high114 Ų11498.9 Ų98.950%0.49651%0.511SS..Hα-helixtrans-67.4-38.7175-69.6164.3-172.2166.40112.5S259 L260 M261 Q266 T267S259-K263 WeakPolarHBondContact O-CD 3.34Å; S259-K263 VanDerWaalsContact O-CG 3.32Å; S259-K263 WeakPolarHBondContact O-CG 3.45Å; S259-K263 PolarHBondContact O-N 3.47Å; L260-K263 PolarHBondContact O-N 2.96Å; M261-K263 VanDerWaalsContact C-N 3.32Å; M261-K263 PolarHBondContact O-N 3.43Å; K263-Q266 PolarHBondContact O-N 3.03Å; K263-T267 WeakPolarHBondContact O-CB 3.32Å; K263-T267 PolarHBondContact O-N 3.48Å; K263-T267 PolarHBondContact O-OG1 2.97Å
264L91Very high91.8Very high116 Ų11694 Ų9461%0.60750%0.498SS*.Hα-helixtrans-63.3-46.6175.4-72.3169.1000111.2L260 M261 Q266 T267 C268L260-L264 WeakPolarHBondContact O-CG 3.39Å; L260-L264 PolarHBondContact O-N 3.33Å; M261-L264 PolarHBondContact O-N 2.93Å; L264-Q266 PolarHBondContact O-N 3.27Å; L264-T267 WeakPolarHBondContact O-CA 3.36Å; L264-T267 WeakPolarHBondContact O-CB 3.43Å; L264-T267 PolarHBondContact O-N 3.41Å; L264-C268 PolarHBondContact O-N 3.03Å; L264-C268 PolarHBondContact O-SG 3.2Å; L264-C268 VanDerWaalsContact O-SG 3.41Å
265I94.1Very high91.1Very high86 Ų8692.3 Ų92.344%0.44149%0.494SS..Hα-helixtrans-59.2-45.8176.6-66.7164.2000111.1M261 T267 C268 Q269M261-I265 HydrophobicContact CG-CD1 4.05Å; M261-I265 WeakPolarHBondContact O-CG1 3.47Å; M261-I265 PolarHBondContact O-N 2.73Å; I265-T267 VanDerWaalsContact C-N 3.27Å; I265-T267 PolarHBondContact O-N 3.36Å; I265-C268 PolarHBondContact O-N 2.95Å; I265-Q269 WeakPolarHBondContact O-CG 3.36Å; I265-Q269 PolarHBondContact O-N 3.36Å
266Q91.4Very high90.7Very high131 Ų13191.6 Ų91.661%0.61250%0.497SS*.Hα-helixtrans-60.9-34.6174.1-73.9176.1-13.300112.8G262 K263 L264 H270G262-Q266 WeakPolarHBondContact O-CG 3.46Å; G262-Q266 PolarHBondContact O-N 3.07Å; K263-Q266 PolarHBondContact O-N 3.03Å; L264-Q266 PolarHBondContact O-N 3.27Å; Q266-H270 WeakPolarHBondContact O-CB 3.45Å; Q266-H270 PolarHBondContact O-N 3.06Å
267T88.8Confident90.3Very high83 Ų8395.3 Ų95.351%0.50951%0.507SS..Hα-helixtrans-69.8-42.4177.4-55.20000111.3K263 L264 I265 H270 V271K263-T267 WeakPolarHBondContact O-CB 3.32Å; K263-T267 PolarHBondContact O-N 3.48Å; K263-T267 PolarHBondContact O-OG1 2.97Å; L264-T267 WeakPolarHBondContact O-CA 3.36Å; L264-T267 WeakPolarHBondContact O-CB 3.43Å; L264-T267 PolarHBondContact O-N 3.41Å; I265-T267 VanDerWaalsContact C-N 3.27Å; I265-T267 PolarHBondContact O-N 3.36Å; T267-H270 PolarHBondContact O-N 2.99Å; T267-V271 WeakPolarHBondContact O-CG2 3.36Å; T267-V271 PolarHBondContact O-N 2.92Å
268C91.4Very high89.7Confident71 Ų7194.6 Ų94.648%0.4850%0.501SS..Hα-helixtrans-59.1-52.1173.6-660000111.5L264 I265 H270 V271 E272L264-C268 PolarHBondContact O-N 3.03Å; L264-C268 PolarHBondContact O-SG 3.2Å; L264-C268 VanDerWaalsContact O-SG 3.41Å; I265-C268 PolarHBondContact O-N 2.95Å; C268-H270 VanDerWaalsContact C-N 3.27Å; C268-H270 PolarHBondContact O-N 2.99Å; C268-V271 WeakPolarHBondContact O-CA 3.4Å; C268-V271 WeakPolarHBondContact O-CB 3.34Å; C268-V271 PolarHBondContact O-N 3.3Å; C268-E272 WeakPolarHBondContact O-CG 3.45Å; C268-E272 PolarHBondContact O-N 3.04Å
269Q92.7Very high89.2Confident107 Ų10795 Ų9550%0.550%0.503SS..Hα-helixtrans-57.7-38.6177.6-70.6174-15.500112.6I265 V273I265-Q269 WeakPolarHBondContact O-CG 3.36Å; I265-Q269 PolarHBondContact O-N 3.36Å; Q269-V273 WeakPolarHBondContact O-CB 3.48Å; Q269-V273 WeakPolarHBondContact O-CG2 3.39Å; Q269-V273 PolarHBondContact O-N 3.3Å
270H87.1Confident88.8Confident131 Ų13193.4 Ų93.461%0.60650%0.496SS*.Hα-helixtrans-68-36.9175.3-178.7-85.1000112.5Q266 T267 C268 N274Q266-H270 WeakPolarHBondContact O-CB 3.45Å; Q266-H270 PolarHBondContact O-N 3.06Å; T267-H270 PolarHBondContact O-N 2.99Å; C268-H270 VanDerWaalsContact C-N 3.27Å; C268-H270 PolarHBondContact O-N 2.99Å; H270-N274 WeakPolarHBondContact O-CB 3.39Å; H270-N274 PolarHBondContact O-N 2.9Å
271V85.8Confident88.4Confident91 Ų9193 Ų9355%0.55249%0.49SS*.Hα-helixtrans-65.8-46.6174.81690000110.9T267 C268 N274 A275T267-V271 WeakPolarHBondContact O-CG2 3.36Å; T267-V271 PolarHBondContact O-N 2.92Å; C268-V271 WeakPolarHBondContact O-CA 3.4Å; C268-V271 WeakPolarHBondContact O-CB 3.34Å; C268-V271 PolarHBondContact O-N 3.3Å; V271-N274 PolarHBondContact O-N 2.86Å; V271-A275 WeakPolarHBondContact O-CB 3.49Å; V271-A275 PolarHBondContact O-N 3.07Å
272E89.1Confident87.9Confident115 Ų11592.7 Ų92.754%0.53749%0.491SS..Hα-helixtrans-56.9-55.8177.3-70.2156.3-159.700111.7C268 N274 A275 S276C268-E272 WeakPolarHBondContact O-CG 3.45Å; C268-E272 PolarHBondContact O-N 3.04Å; E272-N274 VanDerWaalsContact C-N 3.26Å; E272-N274 PolarHBondContact O-N 3.13Å; E272-A275 PolarHBondContact O-N 3.28Å; E272-A275 VanDerWaalsContact O-N 3.13Å; E272-S276 PolarHBondContact O-N 2.88Å; E272-S276 VanDerWaalsContact O-N 3.07Å
273V90.6Very high87.6Confident107 Ų10797 Ų9765%0.64850%0.504SS*.Hα-helixtrans-61.9-34.5179.6172.70000111.7Q269 R277Q269-V273 WeakPolarHBondContact O-CB 3.48Å; Q269-V273 WeakPolarHBondContact O-CG2 3.39Å; Q269-V273 PolarHBondContact O-N 3.3Å; V273-R277 VanDerWaalsContact O-CB 3.27Å; V273-R277 WeakPolarHBondContact O-CB 3.48Å; V273-R277 PolarHBondContact O-N 3.22Å
274N84.9Confident87.5Confident64 Ų6498 Ų9834%0.34251%0.51SS..Hα-helixtrans-72.5-36.2176.3-17453.7000112.8H270 V271 E272 R277 Q278H270-N274 WeakPolarHBondContact O-CB 3.39Å; H270-N274 PolarHBondContact O-N 2.9Å; V271-N274 PolarHBondContact O-N 2.86Å; E272-N274 VanDerWaalsContact C-N 3.26Å; E272-N274 PolarHBondContact O-N 3.13Å; N274-R277 PolarHBondContact OD1-NH2 3.09Å; N274-Q278 PolarHBondContact O-N 2.65Å; N274-Q278 VanDerWaalsContact O-N 3.11Å
275A79.4Confident87.3Confident44 Ų4498.7 Ų98.736%0.36451%0.51SS..Hα-helixtrans-63.8-55.4176.400000110.9V271 E272 R277 Q278 E279V271-A275 WeakPolarHBondContact O-CB 3.49Å; V271-A275 PolarHBondContact O-N 3.07Å; E272-A275 PolarHBondContact O-N 3.28Å; E272-A275 VanDerWaalsContact O-N 3.13Å; A275-R277 PolarHBondContact O-N 3.07Å; A275-Q278 WeakPolarHBondContact O-CA 3.47Å; A275-Q278 PolarHBondContact O-N 3Å; A275-E279 WeakPolarHBondContact O-CG 3.5Å; A275-E279 PolarHBondContact O-N 3.49Å
276S87.8Confident87Confident76 Ų7697 Ų9753%0.53151%0.506SS..Hα-helixtrans-61.8-30.9179.2-56.60000113.3E272 E279 G280E272-S276 PolarHBondContact O-N 2.88Å; E272-S276 VanDerWaalsContact O-N 3.07Å; S276-E279 WeakPolarHBondContact CA-OE2 3.44Å; S276-G280 PolarHBondContact O-N 3.21Å
277R84.9Confident87.1Confident150 Ų15095.8 Ų95.857%0.56650%0.503SS*.Hα-helixtrans-65.8-35.8171-177.1179.868157.7-1112.6V273 N274 A275 K281V273-R277 VanDerWaalsContact O-CB 3.27Å; V273-R277 WeakPolarHBondContact O-CB 3.48Å; V273-R277 PolarHBondContact O-N 3.22Å; N274-R277 PolarHBondContact OD1-NH2 3.09Å; A275-R277 PolarHBondContact O-N 3.07Å; R277-K281 WeakPolarHBondContact O-CG 3.25Å; R277-K281 PolarHBondContact O-N 3Å
278Q81.1Confident87.3Confident95 Ų9595.7 Ų95.744%0.44450%0.502SS..Hα-helixtrans-79.1-33.3178.9-170.358.23300112N274 A275 K281 L282N274-Q278 PolarHBondContact O-N 2.65Å; N274-Q278 VanDerWaalsContact O-N 3.11Å; A275-Q278 WeakPolarHBondContact O-CA 3.47Å; A275-Q278 PolarHBondContact O-N 3Å; Q278-K281 PolarHBondContact O-N 3.02Å; Q278-L282 PolarHBondContact O-N 2.74Å
279E83.9Confident87.3Confident113 Ų11395 Ų9553%0.52849%0.494SS..Hα-helixtrans-61.1-44.6168.8-67.5170.7157.800111.4A275 S276 K281 L282 M283A275-E279 WeakPolarHBondContact O-CG 3.5Å; A275-E279 PolarHBondContact O-N 3.49Å; S276-E279 WeakPolarHBondContact CA-OE2 3.44Å; E279-K281 PolarHBondContact O-N 2.67Å; E279-L282 PolarHBondContact O-N 3.06Å; E279-M283 WeakPolarHBondContact O-CE 3.33Å; E279-M283 PolarHBondContact O-N 3.21Å
280G86.5Confident87.3Confident26 Ų2693.9 Ų93.927%0.26849%0.49SS..Hα-helixtrans-55.1-50.9173.600000112.8S276 L282 M283 E284S276-G280 PolarHBondContact O-N 3.21Å; G280-L282 VanDerWaalsContact C-N 3.33Å; G280-L282 PolarHBondContact O-N 3.11Å; G280-M283 PolarHBondContact O-N 3.44Å; G280-E284 WeakPolarHBondContact O-CG 3.33Å; G280-E284 PolarHBondContact O-N 3.26Å
281K83.9Confident87.7Confident86 Ų8691.3 Ų91.337%0.37448%0.481SS..Hα-helixtrans-60.3-38.7175.8-73.6177.4172.2-168.90113.6R277 Q278 E279 M283 E284 E285R277-K281 WeakPolarHBondContact O-CG 3.25Å; R277-K281 PolarHBondContact O-N 3Å; Q278-K281 PolarHBondContact O-N 3.02Å; E279-K281 PolarHBondContact O-N 2.67Å; K281-M283 VanDerWaalsContact C-N 3.32Å; K281-E284 PolarHBondContact O-N 3.35Å; K281-E285 WeakPolarHBondContact O-CG 3.36Å; K281-E285 PolarHBondContact O-N 2.99Å
282L84.3Confident88.1Confident110 Ų11091 Ų9158%0.57648%0.475SS*.Hα-helixtrans-62.7-42.4177.917861.2000110.5Q278 E279 G280 C286Q278-L282 PolarHBondContact O-N 2.74Å; E279-L282 PolarHBondContact O-N 3.06Å; G280-L282 VanDerWaalsContact C-N 3.33Å; G280-L282 PolarHBondContact O-N 3.11Å; L282-C286 VanDerWaalsContact O-CB 3.25Å; L282-C286 WeakPolarHBondContact O-CB 3.12Å; L282-C286 PolarHBondContact O-N 3.34Å; L282-C286 PolarHBondContact O-SG 3.22Å
283M88.2Confident88.3Confident122 Ų12289.7 Ų89.760%0.60147%0.471SS*.Hα-helixtrans-63-45.7174.1-71.1-177.8-8100111.9E279 G280 K281 E285 C286 D287E279-M283 WeakPolarHBondContact O-CE 3.33Å; E279-M283 PolarHBondContact O-N 3.21Å; G280-M283 PolarHBondContact O-N 3.44Å; K281-M283 VanDerWaalsContact C-N 3.32Å; M283-E285 PolarHBondContact O-N 3.5Å; M283-C286 PolarHBondContact O-N 2.89Å; M283-D287 WeakPolarHBondContact O-CB 3.37Å; M283-D287 PolarHBondContact O-N 3.4Å
284E90.3Very high88.6Confident135 Ų13588.7 Ų88.763%0.63146%0.459SS*.Hα-helixtrans-57.7-49.5177.5-71175.5165.400112.8G280 K281 D287 V288G280-E284 WeakPolarHBondContact O-CG 3.33Å; G280-E284 PolarHBondContact O-N 3.26Å; K281-E284 PolarHBondContact O-N 3.35Å; E284-D287 PolarHBondContact O-N 3.3Å; E284-V288 WeakPolarHBondContact O-CG2 3.41Å; E284-V288 PolarHBondContact O-N 3.43Å; E284-V288 VanDerWaalsContact O-N 3.12Å
285E87Confident89Confident130 Ų13090.6 Ų90.661%0.60747%0.466SS*.Hα-helixtrans-68.2-37.4179-67.5-70.4168.200112.2K281 M283 V288 L289K281-E285 WeakPolarHBondContact O-CG 3.36Å; K281-E285 PolarHBondContact O-N 2.99Å; M283-E285 PolarHBondContact O-N 3.5Å; E285-V288 PolarHBondContact O-N 3.33Å; E285-L289 WeakPolarHBondContact O-CG 3.48Å; E285-L289 PolarHBondContact O-N 2.99Å
286C88.2Confident89.7Confident51 Ų5196.1 Ų96.135%0.34548%0.477SS..Hα-helixtrans-64.1-42174-78.40000112.3L282 M283 V288 L289 I290L282-C286 VanDerWaalsContact O-CB 3.25Å; L282-C286 WeakPolarHBondContact O-CB 3.12Å; L282-C286 PolarHBondContact O-N 3.34Å; L282-C286 PolarHBondContact O-SG 3.22Å; M283-C286 PolarHBondContact O-N 2.89Å; C286-V288 VanDerWaalsContact C-N 3.35Å; C286-V288 PolarHBondContact O-N 2.89Å; C286-L289 PolarHBondContact O-N 2.95Å; C286-I290 WeakPolarHBondContact O-CB 3.46Å; C286-I290 VanDerWaalsContact O-CG1 3.25Å; C286-I290 WeakPolarHBondContact O-CG1 3.25Å; C286-I290 PolarHBondContact O-N 3.48Å
287D92.9Very high90Very high105 Ų10599.2 Ų99.256%0.56148%0.478SS*.Hα-helixtrans-64.9-37.6177.2-84.3-20.9000111.9M283 E284 I290 D291M283-D287 WeakPolarHBondContact O-CB 3.37Å; M283-D287 PolarHBondContact O-N 3.4Å; E284-D287 PolarHBondContact O-N 3.3Å; D287-I290 PolarHBondContact O-N 3.12Å; D287-D291 PolarHBondContact O-N 3.5Å
288V92.9Very high90.4Very high80 Ų8097.9 Ų97.949%0.48548%0.478SS..Hα-helixtrans-61.7-45.9172.4169.50000111.4E284 E285 C286 I290 D291 I292E284-V288 WeakPolarHBondContact O-CG2 3.41Å; E284-V288 PolarHBondContact O-N 3.43Å; E284-V288 VanDerWaalsContact O-N 3.12Å; E285-V288 PolarHBondContact O-N 3.33Å; C286-V288 VanDerWaalsContact C-N 3.35Å; C286-V288 PolarHBondContact O-N 2.89Å; V288-I290 VanDerWaalsContact C-N 3.34Å; V288-I290 PolarHBondContact O-N 3.46Å; V288-D291 PolarHBondContact O-N 3.31Å; V288-I292 HydrophobicContact CG1-CD1 3.93Å; V288-I292 VanDerWaalsContact O-CG1 3.29Å; V288-I292 WeakPolarHBondContact O-CG1 3.13Å; V288-I292 PolarHBondContact O-N 3.41Å
289L92.5Very high91Very high58 Ų5896.9 Ų96.930%0.30448%0.475SS..Hα-helixtrans-63.3-39.9175.8-71.2173.1000112.1E285 C286 I292 I293 L396E285-L289 WeakPolarHBondContact O-CG 3.48Å; E285-L289 PolarHBondContact O-N 2.99Å; C286-L289 PolarHBondContact O-N 2.95Å; L289-I292 PolarHBondContact O-N 3.06Å; L289-I293 WeakPolarHBondContact O-CD1 3.47Å; L289-I293 VanDerWaalsContact O-CG1 3.28Å; L289-I293 WeakPolarHBondContact O-CG1 3.27Å; L289-I293 PolarHBondContact O-N 2.88Å; L289-L396 HydrophobicContact CD1-CD1 3.87Å; L289-L396 HydrophobicContact CD1-CD2 4.14Å
290I92.9Very high91.3Very high82 Ų8293.7 Ų93.742%0.42146%0.461SS..Hα-helixtrans-61.2-48.9175.4-74.4164.6000110.6C286 D287 V288 I292 I293 Q294C286-I290 WeakPolarHBondContact O-CB 3.46Å; C286-I290 VanDerWaalsContact O-CG1 3.25Å; C286-I290 WeakPolarHBondContact O-CG1 3.25Å; C286-I290 PolarHBondContact O-N 3.48Å; D287-I290 PolarHBondContact O-N 3.12Å; V288-I290 VanDerWaalsContact C-N 3.34Å; V288-I290 PolarHBondContact O-N 3.46Å; I290-I292 PolarHBondContact O-N 3.01Å; I290-I293 PolarHBondContact O-N 3.28Å; I290-Q294 HydrophobicContact CG2-CG 4.4Å; I290-Q294 VanDerWaalsContact O-CG 3.31Å; I290-Q294 WeakPolarHBondContact O-CG 3.49Å; I290-Q294 PolarHBondContact O-N 3.03Å
291D95.6Very high91.5Very high78 Ų7893.5 Ų93.542%0.41746%0.459SS..Hα-helixtrans-62.8-43.3178.7-175.253.3000111.8D287 V288 I293 Q294 Q295D287-D291 PolarHBondContact O-N 3.5Å; V288-D291 PolarHBondContact O-N 3.31Å; D291-I293 VanDerWaalsContact C-N 3.3Å; D291-I293 PolarHBondContact O-N 2.78Å; D291-Q294 CarbonylContact O-C 3.53Å; D291-Q294 WeakPolarHBondContact O-CA 3.47Å; D291-Q294 PolarHBondContact O-N 3.39Å; D291-Q295 WeakPolarHBondContact O-CG 3.41Å; D291-Q295 PolarHBondContact O-N 3.49Å; D291-Q295 PolarHBondContact OD2-NE2 2.88Å
292I94.1Very high91.9Very high84 Ų8492.4 Ų92.443%0.43146%0.462SS..Hα-helixtrans-55.4-46.2174.3-69.3165.8000110.8V288 L289 I290 Q294 Q295 R296V288-I292 HydrophobicContact CG1-CD1 3.93Å; V288-I292 VanDerWaalsContact O-CG1 3.29Å; V288-I292 WeakPolarHBondContact O-CG1 3.13Å; V288-I292 PolarHBondContact O-N 3.41Å; L289-I292 PolarHBondContact O-N 3.06Å; I290-I292 PolarHBondContact O-N 3.01Å; I292-Q294 VanDerWaalsContact C-N 3.35Å; I292-Q294 PolarHBondContact O-N 3.26Å; I292-Q295 PolarHBondContact O-N 3.38Å; I292-R296 HydrophobicContact CG2-CG 4.38Å; I292-R296 WeakPolarHBondContact O-CB 3.31Å; I292-R296 WeakPolarHBondContact O-CG 3.43Å; I292-R296 PolarHBondContact O-N 3.23Å
293I93.4Very high92.2Very high87 Ų8793.6 Ų93.645%0.44646%0.462SS..Hα-helixtrans-62.8-41.8176.3-68.5164.7000110.9L289 I290 D291 R296 R297 L393L289-I293 WeakPolarHBondContact O-CD1 3.47Å; L289-I293 VanDerWaalsContact O-CG1 3.28Å; L289-I293 WeakPolarHBondContact O-CG1 3.27Å; L289-I293 PolarHBondContact O-N 2.88Å; I290-I293 PolarHBondContact O-N 3.28Å; D291-I293 VanDerWaalsContact C-N 3.3Å; D291-I293 PolarHBondContact O-N 2.78Å; I293-R296 PolarHBondContact O-N 3.46Å; I293-R297 VanDerWaalsContact O-CB 3.31Å; I293-R297 WeakPolarHBondContact O-CB 3.43Å; I293-R297 PolarHBondContact O-N 3.36Å; I293-L393 HydrophobicContact CD1-CD1 3.82Å; I293-L393 HydrophobicContact CD1-CD2 4.36Å
294Q95.1Very high92.1Very high86 Ų8690.3 Ų90.340%0.40245%0.447SS..Hα-helixtrans-65.7-43.2178-69.8-161.669.800112.8I290 D291 I292 R297 Q298I290-Q294 HydrophobicContact CG2-CG 4.4Å; I290-Q294 VanDerWaalsContact O-CG 3.31Å; I290-Q294 WeakPolarHBondContact O-CG 3.49Å; I290-Q294 PolarHBondContact O-N 3.03Å; D291-Q294 CarbonylContact O-C 3.53Å; D291-Q294 WeakPolarHBondContact O-CA 3.47Å; D291-Q294 PolarHBondContact O-N 3.39Å; I292-Q294 VanDerWaalsContact C-N 3.35Å; I292-Q294 PolarHBondContact O-N 3.26Å; Q294-R297 WeakPolarHBondContact O-CB 3.38Å; Q294-R297 PolarHBondContact O-N 3.13Å; Q294-Q298 WeakPolarHBondContact O-CG 3.44Å; Q294-Q298 PolarHBondContact O-N 2.93Å; Q294-Q298 VanDerWaalsContact O-N 3.13Å
295Q95.2Very high92.1Very high104 Ų10491.1 Ų91.149%0.48645%0.448SS..Hα-helixtrans-60.5-48.7173.9-69.3-173.525.800111.1D291 I292 R297 Q298 I299D291-Q295 WeakPolarHBondContact O-CG 3.41Å; D291-Q295 PolarHBondContact O-N 3.49Å; D291-Q295 PolarHBondContact OD2-NE2 2.88Å; I292-Q295 PolarHBondContact O-N 3.38Å; Q295-R297 VanDerWaalsContact C-N 3.32Å; Q295-R297 PolarHBondContact O-N 3.47Å; Q295-Q298 PolarHBondContact O-N 3.43Å; Q295-Q298 VanDerWaalsContact O-N 3.08Å; Q295-I299 WeakPolarHBondContact O-CG1 3.28Å; Q295-I299 PolarHBondContact O-N 3.48Å
296R93.4Very high92.2Very high160 Ų16091 Ų9160%0.60445%0.448SS*.Hα-helixtrans-63.8-37.6-179.6-63.7-71.1-81.9-162.4-7.7111.5I292 I293 Q298 I299 I300I292-R296 HydrophobicContact CG2-CG 4.38Å; I292-R296 WeakPolarHBondContact O-CB 3.31Å; I292-R296 WeakPolarHBondContact O-CG 3.43Å; I292-R296 PolarHBondContact O-N 3.23Å; I293-R296 PolarHBondContact O-N 3.46Å; R296-Q298 PolarHBondContact O-N 3.4Å; R296-I299 PolarHBondContact O-N 3.46Å; R296-I300 WeakPolarHBondContact O-CB 3.38Å; R296-I300 VanDerWaalsContact O-CG1 3.32Å; R296-I300 WeakPolarHBondContact O-CG1 3.48Å; R296-I300 PolarHBondContact O-N 2.92Å
297R93.4Very high92.1Very high142 Ų14289.1 Ų89.154%0.53644%0.437SS..Hα-helixtrans-56.6-44.4170175.8-174.765.2178.8-3112.1I293 Q294 Q295 G301I293-R297 VanDerWaalsContact O-CB 3.31Å; I293-R297 WeakPolarHBondContact O-CB 3.43Å; I293-R297 PolarHBondContact O-N 3.36Å; Q294-R297 WeakPolarHBondContact O-CB 3.38Å; Q294-R297 PolarHBondContact O-N 3.13Å; Q295-R297 VanDerWaalsContact C-N 3.32Å; Q295-R297 PolarHBondContact O-N 3.47Å; R297-G301 PolarHBondContact O-N 3.08Å
298Q94.7Very high91.9Very high121 Ų12190.1 Ų90.157%0.56544%0.436SS*.Hα-helixtrans-67.2-43.1177-62.3-63-0.100112.3Q294 Q295 R296 I300 G301 S302Q294-Q298 WeakPolarHBondContact O-CG 3.44Å; Q294-Q298 PolarHBondContact O-N 2.93Å; Q294-Q298 VanDerWaalsContact O-N 3.13Å; Q295-Q298 PolarHBondContact O-N 3.43Å; Q295-Q298 VanDerWaalsContact O-N 3.08Å; R296-Q298 PolarHBondContact O-N 3.4Å; Q298-I300 PolarHBondContact O-N 3.35Å; Q298-G301 PolarHBondContact O-N 3.46Å; Q298-S302 PolarHBondContact O-N 2.87Å; Q298-S302 PolarHBondContact O-OG 3.29Å
299I93.1Very high91.7Very high74 Ų7488.4 Ų88.438%0.37943%0.431SS..Hα-helixtrans-64.8-37.3179.9-66164.2000112Q295 R296 S302 K303Q295-I299 WeakPolarHBondContact O-CG1 3.28Å; Q295-I299 PolarHBondContact O-N 3.48Å; R296-I299 PolarHBondContact O-N 3.46Å; I299-S302 PolarHBondContact O-OG 3.37Å; I299-K303 WeakPolarHBondContact O-CG 3.43Å; I299-K303 PolarHBondContact O-N 3.32Å
300I90.9Very high91.4Very high47 Ų4790.8 Ų90.824%0.24144%0.44CS..Hα-helixtrans-73.8-42.4175.2-66.6170.1000109.9R296 Q298 S302 K303 I304 F382 L384 F386R296-I300 WeakPolarHBondContact O-CB 3.38Å; R296-I300 VanDerWaalsContact O-CG1 3.32Å; R296-I300 WeakPolarHBondContact O-CG1 3.48Å; R296-I300 PolarHBondContact O-N 2.92Å; Q298-I300 PolarHBondContact O-N 3.35Å; I300-S302 VanDerWaalsContact C-N 3.35Å; I300-S302 PolarHBondContact O-N 3.13Å; I300-K303 PolarHBondContact O-N 2.81Å; I300-I304 HydrophobicContact CG2-CD1 3.95Å; I300-I304 WeakPolarHBondContact O-CG1 3.31Å; I300-I304 PolarHBondContact O-N 2.95Å; I300-F382 HydrophobicContact CG2-CZ 4.27Å; I300-L384 HydrophobicContact CG2-CD2 3.99Å; I300-F386 HydrophobicContact CD1-CE1 3.96Å; I300-F386 HydrophobicContact CD1-CZ 3.9Å
301G90.5Very high91.1Very high22 Ų2289.6 Ų89.623%0.22743%0.43CS..Hα-helixtrans-61.7-35.4177.100000114.4R297 Q298 K305R297-G301 PolarHBondContact O-N 3.08Å; Q298-G301 PolarHBondContact O-N 3.46Å; G301-K305 VanDerWaalsContact O-CG 3.3Å; G301-K305 WeakPolarHBondContact O-CG 3.38Å; G301-K305 PolarHBondContact O-N 2.85Å
302S92.2Very high90.7Very high63 Ų6390.5 Ų90.544%0.44144%0.435SS..Hα-helixtrans-69.4-45.6175630000111.7Q298 I299 I300 I304 K305 E306Q298-S302 PolarHBondContact O-N 2.87Å; Q298-S302 PolarHBondContact O-OG 3.29Å; I299-S302 PolarHBondContact O-OG 3.37Å; I300-S302 VanDerWaalsContact C-N 3.35Å; I300-S302 PolarHBondContact O-N 3.13Å; S302-I304 VanDerWaalsContact C-N 3.3Å; S302-I304 PolarHBondContact O-N 3.23Å; S302-K305 WeakPolarHBondContact O-CB 3.41Å; S302-K305 PolarHBondContact O-N 3.49Å; S302-K305 VanDerWaalsContact O-N 3.12Å; S302-E306 WeakPolarHBondContact O-CB 3.47Å; S302-E306 PolarHBondContact O-N 3.4Å
303K89.1Confident90.4Very high134 Ų13494 Ų9458%0.58344%0.442SS*.Hα-helixtrans-57.6-39.7175-72.7176.6177.8-174.40112.8I299 I300 G307I299-K303 WeakPolarHBondContact O-CG 3.43Å; I299-K303 PolarHBondContact O-N 3.32Å; I300-K303 PolarHBondContact O-N 2.81Å; K303-G307 PolarHBondContact O-N 3.33Å
304I87.6Confident90Very high53 Ų5394.2 Ų94.227%0.27244%0.44SS..Hα-helixtrans-62.5-48.3174.4-68.7164.8000110.9I300 S302 K308 F379 F382I300-I304 HydrophobicContact CG2-CD1 3.95Å; I300-I304 WeakPolarHBondContact O-CG1 3.31Å; I300-I304 PolarHBondContact O-N 2.95Å; S302-I304 VanDerWaalsContact C-N 3.3Å; S302-I304 PolarHBondContact O-N 3.23Å; I304-K308 WeakPolarHBondContact O-CB 3.46Å; I304-K308 PolarHBondContact O-N 3.03Å; I304-F379 HydrophobicContact CB-CZ 4.39Å; I304-F379 HydrophobicContact CG2-CE1 4.3Å; I304-F379 HydrophobicContact CG2-CZ 3.92Å; I304-F382 HydrophobicContact CD1-CD1 4.49Å; I304-F382 HydrophobicContact CD1-CE1 3.53Å; I304-F382 HydrophobicContact CD1-CZ 3.85Å; I304-F382 HydrophobicContact CG1-CD1 4.21Å; I304-F382 HydrophobicContact CG1-CE1 3.47Å; I304-F382 VanDerWaalsContact CG1-CE1 3.47Å; I304-F382 HydrophobicContact CG1-CE2 4.29Å; I304-F382 HydrophobicContact CG1-CZ 3.52Å
305K90Very high89.6Confident153 Ų15392.9 Ų92.967%0.66544%0.436SS*.Hα-helixtrans-61.3-44.5178.7-71.9168.4-178176.50111.8G301 S302 A309G301-K305 VanDerWaalsContact O-CG 3.3Å; G301-K305 WeakPolarHBondContact O-CG 3.38Å; G301-K305 PolarHBondContact O-N 2.85Å; S302-K305 WeakPolarHBondContact O-CB 3.41Å; S302-K305 PolarHBondContact O-N 3.49Å; S302-K305 VanDerWaalsContact O-N 3.12Å; K305-A309 WeakPolarHBondContact O-CB 3.5Å; K305-A309 PolarHBondContact O-N 3.23Å
306E89.1Confident89.3Confident127 Ų12790.7 Ų90.759%0.59344%0.435SS*.Hα-helixtrans-65.4-49.7178-177.9173.4-153.600111.9S302 K308 A309 Q310S302-E306 WeakPolarHBondContact O-CB 3.47Å; S302-E306 PolarHBondContact O-N 3.4Å; E306-K308 PolarHBondContact O-N 3.05Å; E306-A309 CarbonylContact O-C 3.55Å; E306-A309 PolarHBondContact O-N 3.37Å; E306-Q310 PolarHBondContact O-N 3.21Å
307G86.3Confident89Confident11 Ų1188.3 Ų88.311%0.11343%0.431CS..Hα-helixtrans-61.8-30.6178.600000113.5K303 R311K303-G307 PolarHBondContact O-N 3.33Å; G307-R311 WeakPolarHBondContact O-CG 3.47Å; G307-R311 PolarHBondContact O-N 3Å; G307-R311 PolarHBondContact O-NH1 3.05Å; G307-R311 VanDerWaalsContact O-NH1 3.07Å
308K87.3Confident88.7Confident127 Ų12783 Ų8355%0.55241%0.412SS*.Hα-helixtrans-69.5-50.3168.8178.1179.6178.5177.10111I304 E306 Q310 R311 L312 F379I304-K308 WeakPolarHBondContact O-CB 3.46Å; I304-K308 PolarHBondContact O-N 3.03Å; E306-K308 PolarHBondContact O-N 3.05Å; K308-Q310 VanDerWaalsContact C-N 3.27Å; K308-Q310 PolarHBondContact O-N 3.19Å; K308-R311 PolarHBondContact O-N 3.12Å; K308-L312 HydrophobicContact CG-CD1 3.88Å; K308-L312 HydrophobicContact CG-CG 4.39Å; K308-L312 WeakPolarHBondContact O-CB 3.35Å; K308-L312 WeakPolarHBondContact O-CG 3.3Å; K308-L312 PolarHBondContact O-N 3.16Å; K308-F379 HydrophobicContact CB-CE2 4.28Å
309A89.3Confident88.4Confident44 Ų4481.9 Ų81.936%0.36441%0.409SS..Hα-helixtrans-64-29.1-179.100000113.3K305 E306 R313K305-A309 WeakPolarHBondContact O-CB 3.5Å; K305-A309 PolarHBondContact O-N 3.23Å; E306-A309 CarbonylContact O-C 3.55Å; E306-A309 PolarHBondContact O-N 3.37Å; A309-R313 VanDerWaalsContact O-CG 3.31Å; A309-R313 WeakPolarHBondContact O-CG 3.48Å; A309-R313 PolarHBondContact O-N 2.84Å; A309-R313 PolarHBondContact O-NE 2.61Å
310Q87Confident88.2Confident108 Ų10881.5 Ų81.551%0.50541%0.413SS..Hα-helixtrans-72.1-47.4174.5-166.2-179.316.600112E306 K308 R313 K314E306-Q310 PolarHBondContact O-N 3.21Å; K308-Q310 VanDerWaalsContact C-N 3.27Å; K308-Q310 PolarHBondContact O-N 3.19Å; Q310-R313 PolarHBondContact O-N 2.95Å; Q310-K314 PolarHBondContact O-N 3.47Å; Q310-K314 VanDerWaalsContact O-N 3.09Å
311R85.4Confident88Confident57 Ų5782.5 Ų82.522%0.21542%0.419CS..Hα-helixtrans-62.1-44.8175.5-72.9168.9174.588.7-12.4112.2G307 K308 R313 K314 L315 D377 T378G307-R311 WeakPolarHBondContact O-CG 3.47Å; G307-R311 PolarHBondContact O-N 3Å; G307-R311 PolarHBondContact O-NH1 3.05Å; G307-R311 VanDerWaalsContact O-NH1 3.07Å; K308-R311 PolarHBondContact O-N 3.12Å; R311-R313 VanDerWaalsContact C-N 3.28Å; R311-R313 PolarHBondContact O-N 3.28Å; R311-K314 WeakPolarHBondContact O-CB 3.21Å; R311-K314 PolarHBondContact O-N 3.11Å; R311-K314 VanDerWaalsContact O-N 3.13Å; R311-L315 WeakPolarHBondContact O-CG 3.49Å; R311-L315 PolarHBondContact O-N 3.08Å; R311-D377 VanDerWaalsContact CD-O 3.29Å; R311-D377 WeakPolarHBondContact CD-O 3.36Å; R311-D377 WeakPolarHBondContact CG-O 3.36Å; R311-T378 PolarHBondContact NE-O 2.95Å; R311-T378 PolarHBondContact NH2-O 3.33Å
312L87.2Confident87.7Confident97 Ų9782.8 Ų82.851%0.50842%0.417SS..Hα-helixtrans-60.5-36.5176.3-72175.8000112.4K308 A316K308-L312 HydrophobicContact CG-CD1 3.88Å; K308-L312 HydrophobicContact CG-CG 4.39Å; K308-L312 WeakPolarHBondContact O-CB 3.35Å; K308-L312 WeakPolarHBondContact O-CG 3.3Å; K308-L312 PolarHBondContact O-N 3.16Å; L312-A316 VanDerWaalsContact O-CB 3.29Å; L312-A316 WeakPolarHBondContact O-CB 3.38Å; L312-A316 PolarHBondContact O-N 3.33Å
313R88.1Confident87.5Confident157 Ų15785.8 Ų85.859%0.59242%0.422SS*.Hα-helixtrans-64.6-44172.5-80176.9-71.4158-5.7112.5A309 Q310 R311 A316 Q317A309-R313 VanDerWaalsContact O-CG 3.31Å; A309-R313 WeakPolarHBondContact O-CG 3.48Å; A309-R313 PolarHBondContact O-N 2.84Å; A309-R313 PolarHBondContact O-NE 2.61Å; Q310-R313 PolarHBondContact O-N 2.95Å; R311-R313 VanDerWaalsContact C-N 3.28Å; R311-R313 PolarHBondContact O-N 3.28Å; R313-A316 PolarHBondContact O-N 2.96Å; R313-Q317 PolarHBondContact O-N 2.61Å
314K85.4Confident87.4Confident91 Ų9183.6 Ų83.640%0.39641%0.414SS..Hα-helixtrans-58.4-49.4174.4-68.6-175.9178.1-178.80111.7Q310 R311 Q317 Q318 D377Q310-K314 PolarHBondContact O-N 3.47Å; Q310-K314 VanDerWaalsContact O-N 3.09Å; R311-K314 WeakPolarHBondContact O-CB 3.21Å; R311-K314 PolarHBondContact O-N 3.11Å; R311-K314 VanDerWaalsContact O-N 3.13Å; K314-Q317 WeakPolarHBondContact O-CB 3.5Å; K314-Q317 PolarHBondContact O-N 2.92Å; K314-Q318 PolarHBondContact O-N 3.01Å; K314-D377 WeakPolarHBondContact CD-OD2 3.29Å; K314-D377 WeakPolarHBondContact CE-OD2 3.44Å; K314-D377 IonicContact NZ-OD1 2.59Å; K314-D377 PolarHBondContact NZ-OD1 2.92Å; K314-D377 IonicContact NZ-OD2 3.91Å; K314-D377 PolarHBondContact NZ-OD2 3.4Å
315L85.9Confident87.3Confident59 Ų5982 Ų8231%0.30941%0.407SS..Hα-helixtrans-63.8-41.7-179.4-69.5169.3000111.6R311 Q317 Q318 I319R311-L315 WeakPolarHBondContact O-CG 3.49Å; R311-L315 PolarHBondContact O-N 3.08Å; L315-Q317 VanDerWaalsContact C-N 3.3Å; L315-Q317 PolarHBondContact O-N 3.49Å; L315-Q318 PolarHBondContact O-N 2.92Å; L315-I319 WeakPolarHBondContact O-CB 3.26Å; L315-I319 WeakPolarHBondContact O-CD1 3.37Å; L315-I319 VanDerWaalsContact O-CG1 3.26Å; L315-I319 WeakPolarHBondContact O-CG1 3.49Å; L315-I319 PolarHBondContact O-N 3.36Å
316A89.1Confident87.1Confident58 Ų5880.4 Ų80.448%0.47940%0.404SS..Hα-helixtrans-60.5-38.8173.900000112.3L312 R313 S320L312-A316 VanDerWaalsContact O-CB 3.29Å; L312-A316 WeakPolarHBondContact O-CB 3.38Å; L312-A316 PolarHBondContact O-N 3.33Å; R313-A316 PolarHBondContact O-N 2.96Å; A316-S320 WeakPolarHBondContact O-CB 3.12Å; A316-S320 PolarHBondContact O-N 3.45Å
317Q87.9Confident87.1Confident110 Ų11080.4 Ų80.451%0.51440%0.404SS..Hα-helixtrans-66.8-44.3174.9-17262.960.100112.1R313 K314 L315 I319 S320 N321R313-Q317 PolarHBondContact O-N 2.61Å; K314-Q317 WeakPolarHBondContact O-CB 3.5Å; K314-Q317 PolarHBondContact O-N 2.92Å; L315-Q317 VanDerWaalsContact C-N 3.3Å; L315-Q317 PolarHBondContact O-N 3.49Å; Q317-I319 PolarHBondContact O-N 3.48Å; Q317-S320 WeakPolarHBondContact O-CB 3.38Å; Q317-S320 PolarHBondContact O-N 3.02Å; Q317-N321 PolarHBondContact NE2-OD1 3.28Å; Q317-N321 VanDerWaalsContact O-CG 3.22Å; Q317-N321 PolarHBondContact O-N 3.33Å; Q317-N321 PolarHBondContact O-OD1 3.01Å; Q317-N321 VanDerWaalsContact O-OD1 3.13Å
318Q87.3Confident87.1Confident31 Ų3187 Ų8715%0.14543%0.426CS..Hα-helixtrans-59-46.8174.8-72.9176.81.500111.2K314 L315 S320 N321 C322K314-Q318 PolarHBondContact O-N 3.01Å; L315-Q318 PolarHBondContact O-N 2.92Å; Q318-S320 VanDerWaalsContact C-N 3.3Å; Q318-S320 PolarHBondContact O-N 3.39Å; Q318-N321 PolarHBondContact O-N 3.37Å; Q318-C322 PolarHBondContact O-N 3.49Å; Q318-C322 PolarHBondContact O-SG 3.21Å
319I87.4Confident87Confident97 Ų9782.1 Ų82.150%0.49741%0.408SS..Hα-helixtrans-58.6-41.5175.7-69164000111.4L315 Q317 C322 K323L315-I319 WeakPolarHBondContact O-CB 3.26Å; L315-I319 WeakPolarHBondContact O-CD1 3.37Å; L315-I319 VanDerWaalsContact O-CG1 3.26Å; L315-I319 WeakPolarHBondContact O-CG1 3.49Å; L315-I319 PolarHBondContact O-N 3.36Å; Q317-I319 PolarHBondContact O-N 3.48Å; I319-C322 PolarHBondContact O-N 3.15Å; I319-K323 HydrophobicContact CG2-CD 4.42Å; I319-K323 WeakPolarHBondContact O-CG 3.31Å; I319-K323 PolarHBondContact O-N 3.46Å
320S89.5Confident87Confident65 Ų6583.1 Ų83.146%0.45541%0.412SS..Hα-helixtrans-63.3-44.2176.5-163.50000112.1A316 Q317 Q318 K323 Q324A316-S320 WeakPolarHBondContact O-CB 3.12Å; A316-S320 PolarHBondContact O-N 3.45Å; Q317-S320 WeakPolarHBondContact O-CB 3.38Å; Q317-S320 PolarHBondContact O-N 3.02Å; Q318-S320 VanDerWaalsContact C-N 3.3Å; Q318-S320 PolarHBondContact O-N 3.39Å; S320-K323 PolarHBondContact O-N 2.85Å; S320-Q324 PolarHBondContact O-N 2.9Å
321N85.7Confident87.2Confident69 Ų6980.3 Ų80.337%0.36941%0.407SS..Hα-helixtrans-62.4-45.9177-64.61000111.3Q317 Q318 K323 Q324 C325Q317-N321 PolarHBondContact NE2-OD1 3.28Å; Q317-N321 VanDerWaalsContact O-CG 3.22Å; Q317-N321 PolarHBondContact O-N 3.33Å; Q317-N321 PolarHBondContact O-OD1 3.01Å; Q317-N321 VanDerWaalsContact O-OD1 3.13Å; Q318-N321 PolarHBondContact O-N 3.37Å; N321-K323 PolarHBondContact O-N 3.44Å; N321-Q324 PolarHBondContact O-N 2.87Å; N321-C325 PolarHBondContact O-N 3.45Å
322C85.8Confident87.4Confident27 Ų2778.8 Ų78.818%0.18240%0.403CS..Hα-helixtrans-60.9-43.7177-66.30000112.2Q318 I319 Q324 C325 I326Q318-C322 PolarHBondContact O-N 3.49Å; Q318-C322 PolarHBondContact O-SG 3.21Å; I319-C322 PolarHBondContact O-N 3.15Å; C322-Q324 PolarHBondContact O-N 3.49Å; C322-C325 PolarHBondContact O-N 3.47Å; C322-I326 VanDerWaalsContact O-CG1 3.31Å; C322-I326 WeakPolarHBondContact O-CG1 3.23Å; C322-I326 PolarHBondContact O-N 3.3Å
323K87.6Confident87.4Confident126 Ų12679.7 Ų79.755%0.54841%0.408SS..Hα-helixtrans-57.7-47.5174-76.3178.6177.1-172.30111.7I319 S320 N321 C325 I326 E327I319-K323 HydrophobicContact CG2-CD 4.42Å; I319-K323 WeakPolarHBondContact O-CG 3.31Å; I319-K323 PolarHBondContact O-N 3.46Å; S320-K323 PolarHBondContact O-N 2.85Å; N321-K323 PolarHBondContact O-N 3.44Å; K323-C325 VanDerWaalsContact C-N 3.33Å; K323-C325 PolarHBondContact O-N 3.49Å; K323-I326 PolarHBondContact O-N 3.44Å; K323-I326 VanDerWaalsContact O-N 3.15Å; K323-E327 WeakPolarHBondContact O-CG 3.33Å; K323-E327 PolarHBondContact O-N 3.26Å
324Q86.9Confident87.6Confident89 Ų8975.3 Ų75.342%0.41640%0.398SS..Hα-helixtrans-64.8-35.1-179.2-165.5179.557.600112.8S320 N321 C322 R328S320-Q324 PolarHBondContact O-N 2.9Å; N321-Q324 PolarHBondContact O-N 2.87Å; C322-Q324 PolarHBondContact O-N 3.49Å; Q324-R328 WeakPolarHBondContact O-CB 3.21Å; Q324-R328 VanDerWaalsContact O-CG 3.24Å; Q324-R328 WeakPolarHBondContact O-CG 3.48Å; Q324-R328 PolarHBondContact O-N 2.91Å; Q324-R328 VanDerWaalsContact O-N 3.09Å
325C86.1Confident87.9Confident18 Ų1874.4 Ų74.412%0.12240%0.395CS..Hα-helixtrans-65.5-43.9171.5-76.10000111.9N321 C322 K323 E327 R328 S329 P371N321-C325 PolarHBondContact O-N 3.45Å; C322-C325 PolarHBondContact O-N 3.47Å; K323-C325 VanDerWaalsContact C-N 3.33Å; K323-C325 PolarHBondContact O-N 3.49Å; C325-E327 PolarHBondContact O-N 3.26Å; C325-R328 PolarHBondContact O-N 3.25Å; C325-S329 WeakPolarHBondContact O-CB 3.45Å; C325-S329 PolarHBondContact O-N 3.04Å; C325-S329 PolarHBondContact O-OG 3.41Å; C325-P371 HydrophobicContact CB-CG 4.28Å
326I85.7Confident88.1Confident120 Ų12072.6 Ų72.662%0.61539%0.389SS*.Hα-helixtrans-60.5-44.8176.3-67.9163.4000111.1C322 K323 S329 S330C322-I326 VanDerWaalsContact O-CG1 3.31Å; C322-I326 WeakPolarHBondContact O-CG1 3.23Å; C322-I326 PolarHBondContact O-N 3.3Å; K323-I326 PolarHBondContact O-N 3.44Å; K323-I326 VanDerWaalsContact O-N 3.15Å; I326-S329 PolarHBondContact O-N 2.97Å; I326-S330 WeakPolarHBondContact O-CB 3.48Å; I326-S330 PolarHBondContact O-N 2.89Å
327E88.9Confident88.2Confident127 Ų12773.1 Ų73.159%0.59338%0.384SS*.Hα-helixtrans-59.7-47.8176.8-73164.9-17000112.1K323 C325 S330 A331K323-E327 WeakPolarHBondContact O-CG 3.33Å; K323-E327 PolarHBondContact O-N 3.26Å; C325-E327 PolarHBondContact O-N 3.26Å; E327-S330 PolarHBondContact O-N 3.49Å; E327-A331 WeakPolarHBondContact O-CB 3.47Å; E327-A331 PolarHBondContact O-N 2.89Å
328R85.7Confident88.3Confident150 Ų15073.7 Ų73.757%0.56639%0.386SS*.Hα-helixtrans-62.4-46.2177.8-72.8170-178.6163.54.7112.2Q324 C325 A331 L332Q324-R328 WeakPolarHBondContact O-CB 3.21Å; Q324-R328 VanDerWaalsContact O-CG 3.24Å; Q324-R328 WeakPolarHBondContact O-CG 3.48Å; Q324-R328 PolarHBondContact O-N 2.91Å; Q324-R328 VanDerWaalsContact O-N 3.09Å; C325-R328 PolarHBondContact O-N 3.25Å; R328-A331 PolarHBondContact O-N 2.82Å; R328-L332 PolarHBondContact O-N 3.49Å
329S85.8Confident88.5Confident24 Ų2473.1 Ų73.117%0.16839%0.385CS..Hα-helixtrans-67.2-40.3178.9-71.10000111.9C325 I326 A331 L332 I333C325-S329 WeakPolarHBondContact O-CB 3.45Å; C325-S329 PolarHBondContact O-N 3.04Å; C325-S329 PolarHBondContact O-OG 3.41Å; I326-S329 PolarHBondContact O-N 2.97Å; S329-A331 PolarHBondContact O-N 3.03Å; S329-L332 PolarHBondContact O-N 3.43Å; S329-I333 WeakPolarHBondContact O-CB 3.24Å; S329-I333 WeakPolarHBondContact O-CD1 3.31Å; S329-I333 VanDerWaalsContact O-CG1 3.23Å; S329-I333 WeakPolarHBondContact O-CG1 3.39Å; S329-I333 PolarHBondContact O-N 3.34Å
330S89.6Confident88.7Confident66 Ų6675 Ų7546%0.46240%0.395SS..Hα-helixtrans-59-47.2174.2-173.10000111.6I326 E327 L332 I333 T334I326-S330 WeakPolarHBondContact O-CB 3.48Å; I326-S330 PolarHBondContact O-N 2.89Å; E327-S330 PolarHBondContact O-N 3.49Å; S330-L332 VanDerWaalsContact C-N 3.35Å; S330-L332 PolarHBondContact O-N 3.18Å; S330-I333 PolarHBondContact O-N 3.18Å; S330-T334 PolarHBondContact O-N 3.25Å; S330-T334 PolarHBondContact O-OG1 2.71Å; S330-T334 VanDerWaalsContact O-OG1 3.09Å
331A89.9Confident88.8Confident49 Ų4978.4 Ų78.441%0.40540%0.402SS..Hα-helixtrans-62.5-38.3176.500000113E327 R328 S329 T334 Q335E327-A331 WeakPolarHBondContact O-CB 3.47Å; E327-A331 PolarHBondContact O-N 2.89Å; R328-A331 PolarHBondContact O-N 2.82Å; S329-A331 PolarHBondContact O-N 3.03Å; A331-T334 PolarHBondContact O-N 2.91Å; A331-Q335 WeakPolarHBondContact O-CG 3.49Å; A331-Q335 PolarHBondContact O-N 3.23Å
332L89.1Confident89.1Confident24 Ų2477.7 Ų77.713%0.12640%0.397CS..Hα-helixtrans-68.1-40175.3-178.360.7000112.1R328 S329 S330 Q335 A336 R358 V359 A362R328-L332 PolarHBondContact O-N 3.49Å; S329-L332 PolarHBondContact O-N 3.43Å; S330-L332 VanDerWaalsContact C-N 3.35Å; S330-L332 PolarHBondContact O-N 3.18Å; L332-Q335 PolarHBondContact O-N 3.42Å; L332-A336 WeakPolarHBondContact O-CB 3.31Å; L332-A336 PolarHBondContact O-N 3.23Å; L332-R358 HydrophobicContact CD1-CB 4.05Å; L332-V359 HydrophobicContact CD1-CG2 4.02Å; L332-V359 HydrophobicContact CD2-CG2 4.2Å; L332-V359 HydrophobicContact CG-CG2 3.98Å; L332-A362 HydrophobicContact CD2-CB 3.9Å
333I89Confident89.2Confident117 Ų11782 Ų8260%0.642%0.422SS*.Hα-helixtrans-61.7-45.3174-70.3162.2000110.3S329 S330 Q335 A336 D337S329-I333 WeakPolarHBondContact O-CB 3.24Å; S329-I333 WeakPolarHBondContact O-CD1 3.31Å; S329-I333 VanDerWaalsContact O-CG1 3.23Å; S329-I333 WeakPolarHBondContact O-CG1 3.39Å; S329-I333 PolarHBondContact O-N 3.34Å; S330-I333 PolarHBondContact O-N 3.18Å; I333-Q335 VanDerWaalsContact C-N 3.34Å; I333-Q335 PolarHBondContact O-N 2.8Å; I333-A336 PolarHBondContact O-N 2.72Å; I333-D337 WeakPolarHBondContact O-CB 3.49Å; I333-D337 PolarHBondContact O-N 3.05Å
334T92.4Very high89.4Confident64 Ų6479.9 Ų79.939%0.39342%0.417SS..Hα-helixtrans-61.3-40.7175.7-55.30000112.1S330 A331 Q338S330-T334 PolarHBondContact O-N 3.25Å; S330-T334 PolarHBondContact O-OG1 2.71Å; S330-T334 VanDerWaalsContact O-OG1 3.09Å; A331-T334 PolarHBondContact O-N 2.91Å; T334-Q338 WeakPolarHBondContact O-CB 3Å; T334-Q338 VanDerWaalsContact O-CG 3.24Å; T334-Q338 WeakPolarHBondContact O-CG 3.29Å; T334-Q338 PolarHBondContact O-N 2.73Å
335Q90.4Very high89.5Confident72 Ų7283 Ų8334%0.33643%0.431SS..Hα-helixtrans-66.2-38.4176.2-73.3173.36.400112.5A331 L332 I333 T339 I355 R358A331-Q335 WeakPolarHBondContact O-CG 3.49Å; A331-Q335 PolarHBondContact O-N 3.23Å; L332-Q335 PolarHBondContact O-N 3.42Å; I333-Q335 VanDerWaalsContact C-N 3.34Å; I333-Q335 PolarHBondContact O-N 2.8Å; Q335-T339 PolarHBondContact O-N 3.03Å; Q335-T339 PolarHBondContact O-OG1 2.98Å; Q335-I355 HydrophobicContact CB-CD1 4.24Å; Q335-R358 VanDerWaalsContact OE1-CZ 3.31Å
336A89.7Confident89.6Confident21 Ų2185 Ų8517%0.17445%0.449CS..Hα-helixtrans-67.6-46.7175.700000112.1L332 I333 Q338 T339 L340 I355 V359L332-A336 WeakPolarHBondContact O-CB 3.31Å; L332-A336 PolarHBondContact O-N 3.23Å; I333-A336 PolarHBondContact O-N 2.72Å; A336-Q338 VanDerWaalsContact C-N 3.33Å; A336-Q338 PolarHBondContact O-N 2.99Å; A336-T339 PolarHBondContact O-N 2.94Å; A336-L340 WeakPolarHBondContact O-CB 3.48Å; A336-L340 VanDerWaalsContact O-CG 3.31Å; A336-L340 WeakPolarHBondContact O-CG 3.01Å; A336-L340 PolarHBondContact O-N 2.87Å; A336-I355 HydrophobicContact CB-CG2 3.96Å; A336-V359 HydrophobicContact CB-CG2 4.25Å
337D92.1Very high89.6Confident70 Ų7086.2 Ų86.237%0.37445%0.446SS..Hα-helixtrans-59.9-39.8175.2170.978.7000112.5I333 L340 K341I333-D337 WeakPolarHBondContact O-CB 3.49Å; I333-D337 PolarHBondContact O-N 3.05Å; D337-L340 PolarHBondContact O-N 3.34Å; D337-K341 WeakPolarHBondContact O-CD 3.39Å; D337-K341 WeakPolarHBondContact O-CG 3.47Å; D337-K341 PolarHBondContact O-N 3.32Å; D337-K341 WeakPolarHBondContact OD1-CE 3.45Å; D337-K341 IonicContact OD1-NZ 2.71Å; D337-K341 PolarHBondContact OD1-NZ 2.82Å; D337-K341 IonicContact OD2-NZ 3.11Å; D337-K341 PolarHBondContact OD2-NZ 2.93Å
338Q90.3Very high89.8Confident121 Ų12183.3 Ų83.357%0.56543%0.431SS*.Hα-helixtrans-64.7-43.2173-75.6172.6-4.700112.2T334 A336 L340 K341T334-Q338 WeakPolarHBondContact O-CB 3Å; T334-Q338 VanDerWaalsContact O-CG 3.24Å; T334-Q338 WeakPolarHBondContact O-CG 3.29Å; T334-Q338 PolarHBondContact O-N 2.73Å; A336-Q338 VanDerWaalsContact C-N 3.33Å; A336-Q338 PolarHBondContact O-N 2.99Å; Q338-L340 VanDerWaalsContact C-N 3.35Å; Q338-L340 PolarHBondContact O-N 2.89Å; Q338-K341 PolarHBondContact O-N 3.03Å
339T91.3Very high89.9Confident20 Ų2082.1 Ų82.112%0.12344%0.436CS..Hα-helixtrans-66-37.8178.3-54.40000111.5Q335 A336 K341 E342 F348 A352Q335-T339 PolarHBondContact O-N 3.03Å; Q335-T339 PolarHBondContact O-OG1 2.98Å; A336-T339 PolarHBondContact O-N 2.94Å; T339-K341 PolarHBondContact O-N 3.42Å; T339-E342 WeakPolarHBondContact O-CB 3.12Å; T339-E342 PolarHBondContact O-N 3.23Å; T339-F348 HydrophobicContact CG2-CD2 4.12Å; T339-F348 HydrophobicContact CG2-CE2 4.13Å; T339-F348 VanDerWaalsContact O-CD2 3.31Å; T339-F348 WeakPolarHBondContact O-CD2 3.42Å; T339-F348 WeakPolarHBondContact O-CE2 3.32Å; T339-A352 HydrophobicContact CG2-CB 4.01Å
340L90.5Very high89.9Confident135 Ų13588.4 Ų88.471%0.70746%0.462SS*.THydrogen-bonded Turntrans-67.7-12.5175.6-71.6169000114A336 D337 Q338A336-L340 WeakPolarHBondContact O-CB 3.48Å; A336-L340 VanDerWaalsContact O-CG 3.31Å; A336-L340 WeakPolarHBondContact O-CG 3.01Å; A336-L340 PolarHBondContact O-N 2.87Å; D337-L340 PolarHBondContact O-N 3.34Å; Q338-L340 VanDerWaalsContact C-N 3.35Å; Q338-L340 PolarHBondContact O-N 2.89Å
341K91.9Very high89.8Confident138 Ų13888 Ų8860%0.646%0.457SS*.THydrogen-bonded Turntrans-99.7-3.3176.7-71.4167-174.5167.10113.6D337 Q338 T339D337-K341 WeakPolarHBondContact O-CD 3.39Å; D337-K341 WeakPolarHBondContact O-CG 3.47Å; D337-K341 PolarHBondContact O-N 3.32Å; D337-K341 WeakPolarHBondContact OD1-CE 3.45Å; D337-K341 IonicContact OD1-NZ 2.71Å; D337-K341 PolarHBondContact OD1-NZ 2.82Å; D337-K341 IonicContact OD2-NZ 3.11Å; D337-K341 PolarHBondContact OD2-NZ 2.93Å; Q338-K341 PolarHBondContact O-N 3.03Å; T339-K341 PolarHBondContact O-N 3.42Å
342E91.4Very high89.7Confident54 Ų5486.5 Ų86.525%0.25245%0.445SS..  trans-73133.1176.1-176.153.8-97.500110.7T339 D344 R347 F348T339-E342 WeakPolarHBondContact O-CB 3.12Å; T339-E342 PolarHBondContact O-N 3.23Å; E342-D344 PolarHBondContact OE1-N 3.47Å; E342-R347 HydrophobicContact CG-CB 4.38Å; E342-R347 HydrophobicContact CG-CG 4.41Å; E342-R347 IonicContact OE1-NH1 3.33Å; E342-R347 WeakPolarHBondContact OE2-CD 3.37Å; E342-R347 IonicContact OE2-CZ 3.95Å; E342-R347 IonicContact OE2-NE 2.7Å; E342-R347 IonicContact OE2-NH1 3.59Å; E342-R347 PolarHBondContact OE2-NH1 3.03Å; E342-F348 HydrophobicContact CG-CB 4.42Å
343T88.9Confident89.6Confident118 Ų11892.1 Ų92.172%0.72447%0.468SS*.  trans-102.9-22.4-177.757.20000112.5H345T343-H345 PolarHBondContact O-N 3.35Å; T343-H345 PolarHBondContact O-ND1 3.07Å
344D92.5Very high89.6Confident81 Ų8189.5 Ų89.543%0.43346%0.46SS..  trans-70.8113.7170.8-174.7-70.4000110.5E342 A346 R347 F348E342-D344 PolarHBondContact OE1-N 3.47Å; D344-A346 VanDerWaalsContact C-N 3.29Å; D344-A346 PolarHBondContact O-N 2.76Å; D344-A346 WeakPolarHBondContact OD1-CA 3.49Å; D344-A346 WeakPolarHBondContact OD1-CB 3.31Å; D344-A346 PolarHBondContact OD1-N 2.95Å; D344-R347 HydrophobicContact CB-CB 4.09Å; D344-R347 PolarHBondContact O-N 3.13Å; D344-R347 PolarHBondContact OD1-N 3.09Å; D344-F348 VanDerWaalsContact O-CB 3.26Å; D344-F348 WeakPolarHBondContact O-CB 3.48Å; D344-F348 PolarHBondContact O-N 3.19Å
345H88.6Confident89.5Confident154 Ų15487.5 Ų87.571%0.71345%0.447SS*.Hα-helixtrans-67.3-27.9-173.9-67.233.8000112.9T343 L349T343-H345 PolarHBondContact O-N 3.35Å; T343-H345 PolarHBondContact O-ND1 3.07Å; H345-L349 WeakPolarHBondContact O-CB 3.29Å; H345-L349 VanDerWaalsContact O-CG 3.25Å; H345-L349 WeakPolarHBondContact O-CG 3.42Å; H345-L349 PolarHBondContact O-N 3.4Å; H345-L349 VanDerWaalsContact O-N 3.1Å
346A87.9Confident89.4Confident61 Ų6189.4 Ų89.450%0.50446%0.459SS..Hα-helixtrans-78.2-44.9-179.900000111.1D344 F348 L349 Q350D344-A346 VanDerWaalsContact C-N 3.29Å; D344-A346 PolarHBondContact O-N 2.76Å; D344-A346 WeakPolarHBondContact OD1-CA 3.49Å; D344-A346 WeakPolarHBondContact OD1-CB 3.31Å; D344-A346 PolarHBondContact OD1-N 2.95Å; A346-F348 VanDerWaalsContact C-N 3.35Å; A346-L349 PolarHBondContact O-N 3.41Å; A346-Q350 WeakPolarHBondContact O-CG 3.45Å; A346-Q350 PolarHBondContact O-N 2.86Å
347R85.8Confident89.3Confident144 Ų14492.8 Ų92.854%0.54347%0.472SS..Hα-helixtrans-64.8-38.8173.5-173.5-163.2-85.7172.4-1.2111.5E342 D344 Q350 T351E342-R347 HydrophobicContact CG-CB 4.38Å; E342-R347 HydrophobicContact CG-CG 4.41Å; E342-R347 IonicContact OE1-NH1 3.33Å; E342-R347 WeakPolarHBondContact OE2-CD 3.37Å; E342-R347 IonicContact OE2-CZ 3.95Å; E342-R347 IonicContact OE2-NE 2.7Å; E342-R347 IonicContact OE2-NH1 3.59Å; E342-R347 PolarHBondContact OE2-NH1 3.03Å; D344-R347 HydrophobicContact CB-CB 4.09Å; D344-R347 PolarHBondContact O-N 3.13Å; D344-R347 PolarHBondContact OD1-N 3.09Å; R347-Q350 PolarHBondContact O-N 3.34Å; R347-T351 PolarHBondContact O-N 3.27Å; R347-T351 PolarHBondContact O-OG1 3.49Å
348F92.2Very high89Confident66 Ų6694.5 Ų94.529%0.28947%0.473SS..Hα-helixtrans-56.5-55.9171.1178.6-94.3000110.5T339 E342 D344 A346 Q350 T351 A352T339-F348 HydrophobicContact CG2-CD2 4.12Å; T339-F348 HydrophobicContact CG2-CE2 4.13Å; T339-F348 VanDerWaalsContact O-CD2 3.31Å; T339-F348 WeakPolarHBondContact O-CD2 3.42Å; T339-F348 WeakPolarHBondContact O-CE2 3.32Å; E342-F348 HydrophobicContact CG-CB 4.42Å; D344-F348 VanDerWaalsContact O-CB 3.26Å; D344-F348 WeakPolarHBondContact O-CB 3.48Å; D344-F348 PolarHBondContact O-N 3.19Å; A346-F348 VanDerWaalsContact C-N 3.35Å; F348-Q350 VanDerWaalsContact C-N 3.29Å; F348-Q350 PolarHBondContact O-N 2.93Å; F348-T351 PolarHBondContact O-N 2.66Å; F348-T351 VanDerWaalsContact O-N 3.07Å; F348-T351 PolarHBondContact O-OG1 3.29Å; F348-A352 HydrophobicContact CD1-CB 4.01Å; F348-A352 HydrophobicContact CD2-CB 4.24Å; F348-A352 HydrophobicContact CE1-CB 3.69Å; F348-A352 HydrophobicContact CE2-CB 3.93Å; F348-A352 HydrophobicContact CG-CB 4.27Å; F348-A352 HydrophobicContact CZ-CB 3.64Å; F348-A352 WeakPolarHBondContact O-CB 3.47Å; F348-A352 PolarHBondContact O-N 2.93Å
349L87.7Confident88.8Confident126 Ų12690.9 Ų90.966%0.6646%0.459SS*.Hα-helixtrans-62-32.5-178.2-72.9170.7000113.7H345 A346 T351H345-L349 WeakPolarHBondContact O-CB 3.29Å; H345-L349 VanDerWaalsContact O-CG 3.25Å; H345-L349 WeakPolarHBondContact O-CG 3.42Å; H345-L349 PolarHBondContact O-N 3.4Å; H345-L349 VanDerWaalsContact O-N 3.1Å; A346-L349 PolarHBondContact O-N 3.41Å; L349-T351 VanDerWaalsContact C-N 3.35Å
350Q85.9Confident88.5Confident156 Ų15692.8 Ų92.873%0.72947%0.473SS*.Hα-helixtrans-65-34.3174.3-75.7176.28.200113.5A346 R347 F348A346-Q350 WeakPolarHBondContact O-CG 3.45Å; A346-Q350 PolarHBondContact O-N 2.86Å; R347-Q350 PolarHBondContact O-N 3.34Å; F348-Q350 VanDerWaalsContact C-N 3.29Å; F348-Q350 PolarHBondContact O-N 2.93Å
351T87.9Confident88.2Confident58 Ų5893 Ų9336%0.35647%0.472SS..Hα-helixtrans-101.6-41.1-172.851.50000112.8R347 F348 L349 K353 S354 I355R347-T351 PolarHBondContact O-N 3.27Å; R347-T351 PolarHBondContact O-OG1 3.49Å; F348-T351 PolarHBondContact O-N 2.66Å; F348-T351 VanDerWaalsContact O-N 3.07Å; F348-T351 PolarHBondContact O-OG1 3.29Å; L349-T351 VanDerWaalsContact C-N 3.35Å; T351-K353 VanDerWaalsContact C-N 3.29Å; T351-K353 PolarHBondContact O-N 2.75Å; T351-S354 PolarHBondContact O-N 3.19Å; T351-I355 PolarHBondContact O-N 2.96Å; T351-I355 VanDerWaalsContact O-N 3.11Å
352A88.9Confident87.6Confident17 Ų1787 Ų8714%0.1445%0.448CS..Hα-helixtrans-57.7-35.5-175.700000113.2T339 F348 I355 N356T339-A352 HydrophobicContact CG2-CB 4.01Å; F348-A352 HydrophobicContact CD1-CB 4.01Å; F348-A352 HydrophobicContact CD2-CB 4.24Å; F348-A352 HydrophobicContact CE1-CB 3.69Å; F348-A352 HydrophobicContact CE2-CB 3.93Å; F348-A352 HydrophobicContact CG-CB 4.27Å; F348-A352 HydrophobicContact CZ-CB 3.64Å; F348-A352 WeakPolarHBondContact O-CB 3.47Å; F348-A352 PolarHBondContact O-N 2.93Å; A352-I355 PolarHBondContact O-N 3.13Å; A352-N356 WeakPolarHBondContact O-CB 3.45Å; A352-N356 PolarHBondContact O-N 2.94Å
353K86.7Confident87Confident142 Ų14288.8 Ų88.862%0.61746%0.463SS*.Hα-helixtrans-59.8-51.6176.7-178.1176.5172-179.90111.7T351 N356 E357T351-K353 VanDerWaalsContact C-N 3.29Å; T351-K353 PolarHBondContact O-N 2.75Å; K353-N356 PolarHBondContact O-N 3.04Å; K353-E357 WeakPolarHBondContact CE-OE1 3.49Å; K353-E357 IonicContact NZ-OE1 3.56Å; K353-E357 WeakPolarHBondContact O-CB 3.47Å; K353-E357 WeakPolarHBondContact O-CG 3.44Å; K353-E357 PolarHBondContact O-N 3.48Å
354S89.1Confident86.4Confident61 Ų6187.1 Ų87.143%0.42746%0.461SS..Hα-helixtrans-68.4-36.7-178.3-176.40000112.4T351 R358T351-S354 PolarHBondContact O-N 3.19Å; S354-R358 WeakPolarHBondContact O-CB 3.31Å; S354-R358 VanDerWaalsContact O-CG 3.29Å; S354-R358 WeakPolarHBondContact O-CG 3.48Å; S354-R358 PolarHBondContact O-N 3.22Å
355I89.3Confident85.5Confident22 Ų2285.3 Ų85.311%0.11346%0.455CS..Hα-helixtrans-67.4-43.7174.5-62-58.7000111.1Q335 A336 T351 A352 E357 R358 V359Q335-I355 HydrophobicContact CB-CD1 4.24Å; A336-I355 HydrophobicContact CB-CG2 3.96Å; T351-I355 PolarHBondContact O-N 2.96Å; T351-I355 VanDerWaalsContact O-N 3.11Å; A352-I355 PolarHBondContact O-N 3.13Å; I355-E357 PolarHBondContact O-N 3.27Å; I355-R358 VanDerWaalsContact CD1-NH1 3.28Å; I355-R358 PolarHBondContact O-N 3.29Å; I355-V359 HydrophobicContact CG2-CG2 4.23Å; I355-V359 WeakPolarHBondContact O-CB 3.32Å; I355-V359 VanDerWaalsContact O-CG2 3.32Å; I355-V359 WeakPolarHBondContact O-CG2 3.46Å; I355-V359 PolarHBondContact O-N 3.31Å
356N88.2Confident84.1Confident112 Ų11283 Ų8360%0.59945%0.452SS*.Hα-helixtrans-63.6-40176.9-176.667.9000112.1A352 K353 S360A352-N356 WeakPolarHBondContact O-CB 3.45Å; A352-N356 PolarHBondContact O-N 2.94Å; K353-N356 PolarHBondContact O-N 3.04Å; N356-S360 WeakPolarHBondContact O-CB 3.11Å; N356-S360 PolarHBondContact O-N 3.36Å
357E87.7Confident82.7Confident93 Ų9386.5 Ų86.544%0.43546%0.458SS..Hα-helixtrans-61-47172.2-74.6166.3174.200111.3K353 I355 S360 M361K353-E357 WeakPolarHBondContact CE-OE1 3.49Å; K353-E357 IonicContact NZ-OE1 3.56Å; K353-E357 WeakPolarHBondContact O-CB 3.47Å; K353-E357 WeakPolarHBondContact O-CG 3.44Å; K353-E357 PolarHBondContact O-N 3.48Å; I355-E357 PolarHBondContact O-N 3.27Å; E357-S360 PolarHBondContact O-N 2.93Å; E357-M361 WeakPolarHBondContact O-CB 3.24Å; E357-M361 VanDerWaalsContact O-CG 3.27Å; E357-M361 WeakPolarHBondContact O-CG 3.49Å; E357-M361 PolarHBondContact O-N 3.09Å
358R86.9Confident81.5Confident105 Ų10583.3 Ų83.340%0.39645%0.454SS..Hα-helixtrans-64.6-41.3177.5-73.8170.161.2-146.1-6.4113.4L332 Q335 S354 I355 A362L332-R358 HydrophobicContact CD1-CB 4.05Å; Q335-R358 VanDerWaalsContact OE1-CZ 3.31Å; S354-R358 WeakPolarHBondContact O-CB 3.31Å; S354-R358 VanDerWaalsContact O-CG 3.29Å; S354-R358 WeakPolarHBondContact O-CG 3.48Å; S354-R358 PolarHBondContact O-N 3.22Å; I355-R358 VanDerWaalsContact CD1-NH1 3.28Å; I355-R358 PolarHBondContact O-N 3.29Å; R358-A362 WeakPolarHBondContact O-CB 3.25Å; R358-A362 PolarHBondContact O-N 2.82Å; R358-A362 VanDerWaalsContact O-N 3.07Å
359V86.3Confident79.9Confident46 Ų4683.9 Ų83.928%0.27946%0.46SS..Hα-helixtrans-66-48.4175.4170.80000110.1L332 A336 I355 M361 A362 T363L332-V359 HydrophobicContact CD1-CG2 4.02Å; L332-V359 HydrophobicContact CD2-CG2 4.2Å; L332-V359 HydrophobicContact CG-CG2 3.98Å; A336-V359 HydrophobicContact CB-CG2 4.25Å; I355-V359 HydrophobicContact CG2-CG2 4.23Å; I355-V359 WeakPolarHBondContact O-CB 3.32Å; I355-V359 VanDerWaalsContact O-CG2 3.32Å; I355-V359 WeakPolarHBondContact O-CG2 3.46Å; I355-V359 PolarHBondContact O-N 3.31Å; V359-M361 PolarHBondContact O-N 3.02Å; V359-A362 PolarHBondContact O-N 2.94Å; V359-A362 VanDerWaalsContact O-N 3.12Å; V359-T363 HydrophobicContact CG1-CG2 4.39Å; V359-T363 PolarHBondContact O-N 2.84Å; V359-T363 PolarHBondContact O-OG1 3.02Å; V359-T363 VanDerWaalsContact O-OG1 3.08Å
360S85Confident78.8Confident60 Ų6083.1 Ų83.142%0.4246%0.455SS..Hα-helixtrans-55.3-50.4177.2-178.80000111.5N356 E357 A362 T363 A364N356-S360 WeakPolarHBondContact O-CB 3.11Å; N356-S360 PolarHBondContact O-N 3.36Å; E357-S360 PolarHBondContact O-N 2.93Å; S360-A362 VanDerWaalsContact C-N 3.33Å; S360-A362 PolarHBondContact O-N 3.2Å; S360-T363 WeakPolarHBondContact CA-OG1 3.46Å; S360-T363 PolarHBondContact O-N 2.89Å; S360-T363 PolarHBondContact O-OG1 3.36Å; S360-A364 VanDerWaalsContact O-CB 3.23Å; S360-A364 WeakPolarHBondContact O-CB 3.26Å; S360-A364 PolarHBondContact O-N 3.44Å
361M82.6Confident77.9Confident138 Ų13877.2 Ų77.268%0.6843%0.43SS*.Hα-helixtrans-59.3-39.1175.9-72.9178.571.600113.3E357 V359E357-M361 WeakPolarHBondContact O-CB 3.24Å; E357-M361 VanDerWaalsContact O-CG 3.27Å; E357-M361 WeakPolarHBondContact O-CG 3.49Å; E357-M361 PolarHBondContact O-N 3.09Å; V359-M361 PolarHBondContact O-N 3.02Å
362A80.6Confident76.9Confident13 Ų1380.2 Ų80.211%0.10744%0.44CS..Hα-helixtrans-68.3-40.417600000112L332 R358 V359 S360 V368 L369L332-A362 HydrophobicContact CD2-CB 3.9Å; R358-A362 WeakPolarHBondContact O-CB 3.25Å; R358-A362 PolarHBondContact O-N 2.82Å; R358-A362 VanDerWaalsContact O-N 3.07Å; V359-A362 PolarHBondContact O-N 2.94Å; V359-A362 VanDerWaalsContact O-N 3.12Å; S360-A362 VanDerWaalsContact C-N 3.33Å; S360-A362 PolarHBondContact O-N 3.2Å; A362-V368 HydrophobicContact CB-CG1 4.4Å; A362-L369 VanDerWaalsContact O-CD1 3.31Å; A362-L369 WeakPolarHBondContact O-CD1 3.12Å; A362-L369 WeakPolarHBondContact O-CG 3.43Å
363T78.8Confident76Confident92 Ų9283.7 Ų83.756%0.56446%0.456SS*.Hα-helixtrans-74.7-27.7178.1530000114.2V359 S360 S365V359-T363 HydrophobicContact CG1-CG2 4.39Å; V359-T363 PolarHBondContact O-N 2.84Å; V359-T363 PolarHBondContact O-OG1 3.02Å; V359-T363 VanDerWaalsContact O-OG1 3.08Å; S360-T363 WeakPolarHBondContact CA-OG1 3.46Å; S360-T363 PolarHBondContact O-N 2.89Å; S360-T363 PolarHBondContact O-OG1 3.36Å; T363-S365 VanDerWaalsContact C-N 3.33Å
364A75.8Confident75.2Confident83 Ų8381.8 Ų81.869%0.68645%0.449SS*.Hα-helixtrans-80-12.3-178.300000113.7S360S360-A364 VanDerWaalsContact O-CB 3.23Å; S360-A364 WeakPolarHBondContact O-CB 3.26Å; S360-A364 PolarHBondContact O-N 3.44Å
365S72.6Confident74.2Confident42 Ų4285.5 Ų85.529%0.29446%0.463SS..  trans-122.3104.3178.7-1760000111.6T363 Q367 V368 L369T363-S365 VanDerWaalsContact C-N 3.33Å; S365-Q367 PolarHBondContact O-N 2.81Å; S365-V368 WeakPolarHBondContact O-CB 3.43Å; S365-V368 PolarHBondContact O-N 3.1Å; S365-L369 PolarHBondContact O-N 3.32Å
366T60.4Low73Confident106 Ų10690.4 Ų90.465%0.6549%0.494SS*.Hα-helixtrans-54.8-37178.6-43.40000112.2V368 L369 I370T366-V368 VanDerWaalsContact C-N 3.26Å; T366-V368 PolarHBondContact O-N 3.23Å; T366-L369 PolarHBondContact O-N 3.48Å; T366-I370 PolarHBondContact O-N 2.9Å
367Q58.8Low71.8Confident134 Ų13487 Ų8763%0.62648%0.476SS*.Hα-helixtrans-68.9-17.6178-73.7178.3-28.700114S365 E372S365-Q367 PolarHBondContact O-N 2.81Å; Q367-E372 PolarHBondContact NE2-OE1 3.33Å
368V60.9Low70.7Confident78 Ų7885.5 Ų85.547%0.47347%0.473SS..Hα-helixtrans-81.8-35.2173.8174.20000111.1A362 S365 T366A362-V368 HydrophobicContact CB-CG1 4.4Å; S365-V368 WeakPolarHBondContact O-CB 3.43Å; S365-V368 PolarHBondContact O-N 3.1Å; T366-V368 VanDerWaalsContact C-N 3.26Å; T366-V368 PolarHBondContact O-N 3.23Å
369L58.1Low69.8Low77 Ų7783.6 Ų83.640%0.40347%0.468SS..Hα-helixtrans-85-38.5178.5-85.5165.4000113.7A362 S365 T366A362-L369 VanDerWaalsContact O-CD1 3.31Å; A362-L369 WeakPolarHBondContact O-CD1 3.12Å; A362-L369 WeakPolarHBondContact O-CG 3.43Å; S365-L369 PolarHBondContact O-N 3.32Å; T366-L369 PolarHBondContact O-N 3.48Å
370I64.1Low68.7Low111 Ų11188 Ų8857%0.56949%0.49SS*.SBendtrans-131.8108.4-173.2-55.2178.1000108.9T366T366-I370 PolarHBondContact O-N 2.9Å
371P66.7Low67.5Low31 Ų3190.9 Ų90.920%0.20151%0.505CS..  trans-62.2150.6169.3-22.534.4000112C325 I373C325-P371 HydrophobicContact CB-CG 4.28Å; P371-I373 PolarHBondContact O-N 3.35Å
372E66.9Low67Low122 Ų12288.4 Ų88.457%0.5749%0.491SS*.  trans-70.1118.3172.3-70172.9-151.400110.3Q367Q367-E372 PolarHBondContact NE2-OE1 3.33Å
373I70Confident66.7Low89 Ų8992.1 Ų92.146%0.45652%0.522SS..  trans-107.6112-178-53.2178.7000109.5P371 L375P371-I373 PolarHBondContact O-N 3.35Å; I373-L375 HydrophobicContact CG2-CD2 3.73Å; I373-L375 HydrophobicContact CG2-CG 4.05Å; I373-L375 PolarHBondContact O-N 3.3Å
374H70.3Confident66.9Low102 Ų10292.4 Ų92.447%0.47252%0.519SS..  trans-90.887.1177.6-57.6-65.5000111.1T376H374-T376 PolarHBondContact O-N 2.89Å
375L67.9Low67.4Low140 Ų14093.9 Ų93.973%0.73352%0.516SS*.THydrogen-bonded Turntrans-68.9-8.8177.9-62.7176000114.1I373 D377I373-L375 HydrophobicContact CG2-CD2 3.73Å; I373-L375 HydrophobicContact CG2-CG 4.05Å; I373-L375 PolarHBondContact O-N 3.3Å; L375-D377 VanDerWaalsContact C-N 3.34Å; L375-D377 PolarHBondContact O-N 3.07Å
376T64Low68.2Low125 Ų12596.3 Ų96.377%0.76752%0.521SS*.THydrogen-bonded Turntrans-83.2-0.8-177.448.70000114.7H374 T378H374-T376 PolarHBondContact O-N 2.89Å; T376-T378 PolarHBondContact O-N 3.42Å
377D63.3Low69.6Low41 Ų4195.7 Ų95.722%0.21952%0.517CS..  trans-77.336.5179.3-121.6-42000112.9R311 K314 L375R311-D377 VanDerWaalsContact CD-O 3.29Å; R311-D377 WeakPolarHBondContact CD-O 3.36Å; R311-D377 WeakPolarHBondContact CG-O 3.36Å; K314-D377 WeakPolarHBondContact CD-OD2 3.29Å; K314-D377 WeakPolarHBondContact CE-OD2 3.44Å; K314-D377 IonicContact NZ-OD1 2.59Å; K314-D377 PolarHBondContact NZ-OD1 2.92Å; K314-D377 IonicContact NZ-OD2 3.91Å; K314-D377 PolarHBondContact NZ-OD2 3.4Å; L375-D377 VanDerWaalsContact C-N 3.34Å; L375-D377 PolarHBondContact O-N 3.07Å
378T64.4Low71Confident61 Ų6197.6 Ų97.637%0.37452%0.519SS..  trans-76.4174.6-176.770.90000112.5R311 T376 D380R311-T378 PolarHBondContact NE-O 2.95Å; R311-T378 PolarHBondContact NH2-O 3.33Å; T376-T378 PolarHBondContact O-N 3.42Å; T378-D380 WeakPolarHBondContact CB-OD2 3.49Å; T378-D380 VanDerWaalsContact OG1-CG 3.25Å; T378-D380 PolarHBondContact OG1-OD2 2.81Å
379F68.1Low72.3Confident64 Ų6497.2 Ų97.228%0.28151%0.512SS..SBendtrans-93-2.8-179.3-153.9-94.4000113.2I304 K308 T381 F382I304-F379 HydrophobicContact CB-CZ 4.39Å; I304-F379 HydrophobicContact CG2-CE1 4.3Å; I304-F379 HydrophobicContact CG2-CZ 3.92Å; K308-F379 HydrophobicContact CB-CE2 4.28Å; F379-T381 PolarHBondContact O-N 2.86Å; F379-T381 VanDerWaalsContact O-N 3.08Å; F379-F382 HydrophobicContact CD1-CB 3.99Å; F379-F382 HydrophobicContact CE1-CB 3.62Å; F379-F382 AromaticContact CE1-CD1 3.86Å; F379-F382 HydrophobicContact CE1-CD1 3.86Å; F379-F382 AromaticContact CE1-CG 3.82Å; F379-F382 HydrophobicContact CE1-CG 3.82Å; F379-F382 HydrophobicContact CZ-CB 4.24Å; F379-F382 HydrophobicContact CZ-CD1 4.45Å; F379-F382 HydrophobicContact CZ-CG 4.22Å; F379-F382 PolarHBondContact O-N 2.98Å; F379-F382 VanDerWaalsContact O-N 3.11Å
380D62.7Low73.6Confident138 Ų13899.4 Ų99.474%0.73852%0.518SS*.THydrogen-bonded Turntrans-73.1-11.3-160.6-38.5-36.2000113.5T378 F382T378-D380 WeakPolarHBondContact CB-OD2 3.49Å; T378-D380 VanDerWaalsContact OG1-CG 3.25Å; T378-D380 PolarHBondContact OG1-OD2 2.81Å; D380-F382 VanDerWaalsContact C-N 3.27Å; D380-F382 PolarHBondContact O-N 3.46Å
381T61.7Low74.6Confident122 Ų122100.5 Ų100.575%0.74852%0.519SS*.THydrogen-bonded Turntrans-80.1-0.3173.747.40000114.1F379 A383F379-T381 PolarHBondContact O-N 2.86Å; F379-T381 VanDerWaalsContact O-N 3.08Å; T381-A383 PolarHBondContact O-N 3.47Å
382F70.3Confident75.3Confident85 Ų85104.4 Ų104.437%0.37354%0.537SS..  trans-94.888177.1-170.2-95000111.9I300 I304 F379 D380 L384I300-F382 HydrophobicContact CG2-CZ 4.27Å; I304-F382 HydrophobicContact CD1-CD1 4.49Å; I304-F382 HydrophobicContact CD1-CE1 3.53Å; I304-F382 HydrophobicContact CD1-CZ 3.85Å; I304-F382 HydrophobicContact CG1-CD1 4.21Å; I304-F382 HydrophobicContact CG1-CE1 3.47Å; I304-F382 VanDerWaalsContact CG1-CE1 3.47Å; I304-F382 HydrophobicContact CG1-CE2 4.29Å; I304-F382 HydrophobicContact CG1-CZ 3.52Å; F379-F382 HydrophobicContact CD1-CB 3.99Å; F379-F382 HydrophobicContact CE1-CB 3.62Å; F379-F382 AromaticContact CE1-CD1 3.86Å; F379-F382 HydrophobicContact CE1-CD1 3.86Å; F379-F382 AromaticContact CE1-CG 3.82Å; F379-F382 HydrophobicContact CE1-CG 3.82Å; F379-F382 HydrophobicContact CZ-CB 4.24Å; F379-F382 HydrophobicContact CZ-CD1 4.45Å; F379-F382 HydrophobicContact CZ-CG 4.22Å; F379-F382 PolarHBondContact O-N 2.98Å; F379-F382 VanDerWaalsContact O-N 3.11Å; D380-F382 VanDerWaalsContact C-N 3.27Å; D380-F382 PolarHBondContact O-N 3.46Å; F382-L384 HydrophobicContact CD1-CG 4.32Å; F382-L384 HydrophobicContact CE1-CD1 4.09Å; F382-L384 HydrophobicContact CE1-CD2 3.54Å; F382-L384 HydrophobicContact CE1-CG 3.6Å; F382-L384 HydrophobicContact CZ-CD2 3.71Å; F382-L384 HydrophobicContact CZ-CG 4.3Å
383A75.2Confident76.3Confident92 Ų92102.1 Ų102.176%0.7653%0.528SS*.  trans-84.4139.3170.900000111.6T381T381-A383 PolarHBondContact O-N 3.47Å
384L82.9Confident76.9Confident98 Ų98104.8 Ų104.851%0.51354%0.539SS..  trans-110.2112.4167.7-72.3176.6000109I300 F382 F386I300-L384 HydrophobicContact CG2-CD2 3.99Å; F382-L384 HydrophobicContact CD1-CG 4.32Å; F382-L384 HydrophobicContact CE1-CD1 4.09Å; F382-L384 HydrophobicContact CE1-CD2 3.54Å; F382-L384 HydrophobicContact CE1-CG 3.6Å; F382-L384 HydrophobicContact CZ-CD2 3.71Å; F382-L384 HydrophobicContact CZ-CG 4.3Å; L384-F386 HydrophobicContact CB-CE2 4.27Å; L384-F386 HydrophobicContact CD2-CE2 4.26Å; L384-F386 HydrophobicContact CD2-CZ 3.97Å
385D86.1Confident77.3Confident114 Ų114105.3 Ų105.361%0.6155%0.545SS*.  trans-118.7137165.6-173.113.5000109.1T387D385-T387 WeakPolarHBondContact OD1-CB 2.94Å; D385-T387 PolarHBondContact OD1-N 2.58Å; D385-T387 PolarHBondContact OD1-OG1 3.49Å
386F90.3Very high77.8Confident93 Ų93103.7 Ų103.741%0.40854%0.537SS..  trans-136.917.5176.3-59.9-61.6000110.8I300 L384 R388 E389 K390I300-F386 HydrophobicContact CD1-CE1 3.96Å; I300-F386 HydrophobicContact CD1-CZ 3.9Å; L384-F386 HydrophobicContact CB-CE2 4.27Å; L384-F386 HydrophobicContact CD2-CE2 4.26Å; L384-F386 HydrophobicContact CD2-CZ 3.97Å; F386-R388 VanDerWaalsContact C-N 3.3Å; F386-R388 PolarHBondContact O-N 3.49Å; F386-E389 WeakPolarHBondContact CA-OE2 3.06Å; F386-E389 PolarHBondContact O-N 2.94Å; F386-K390 WeakPolarHBondContact O-CB 3.37Å; F386-K390 WeakPolarHBondContact O-CG 3.25Å; F386-K390 PolarHBondContact O-N 3.19Å
387T88.4Confident78Confident92 Ų92103.8 Ų103.856%0.56453%0.533SS*.Hα-helixtrans-64.3-35.7-171-57.20000111.9D385 K391D385-T387 WeakPolarHBondContact OD1-CB 2.94Å; D385-T387 PolarHBondContact OD1-N 2.58Å; D385-T387 PolarHBondContact OD1-OG1 3.49Å; T387-K391 PolarHBondContact O-N 3.33Å; T387-K391 VanDerWaalsContact O-N 3.16Å
388R88.2Confident78.3Confident175 Ų175109.7 Ų109.766%0.6655%0.553SS**Hα-helixtrans-66.5-47.9172.9179.6-176.665.2175.3-0.8111.4F386 K390 K391 L392F386-R388 VanDerWaalsContact C-N 3.3Å; F386-R388 PolarHBondContact O-N 3.49Å; R388-K390 VanDerWaalsContact C-N 3.35Å; R388-K390 PolarHBondContact O-N 3.26Å; R388-K391 PolarHBondContact O-N 3.48Å; R388-L392 HydrophobicContact CG-CD1 4.45Å; R388-L392 WeakPolarHBondContact O-CG 3.43Å; R388-L392 PolarHBondContact O-N 2.94Å
389E88.6Confident78.7Confident70 Ų70110.8 Ų110.833%0.32756%0.556SS.*Hα-helixtrans-65.6-38.1-177.6-6965.1-147.900111.4F386 L392 L393F386-E389 WeakPolarHBondContact CA-OE2 3.06Å; F386-E389 PolarHBondContact O-N 2.94Å; E389-L392 PolarHBondContact O-N 2.83Å; E389-L393 WeakPolarHBondContact O-CG 3.24Å; E389-L393 PolarHBondContact O-N 2.87Å; E389-L393 VanDerWaalsContact O-N 3.13Å
390K86.7Confident79.1Confident123 Ų123110.9 Ų110.954%0.53556%0.562SS.*Hα-helixtrans-58.9-51169.8-75.3177.4177.2-174.90111.7F386 R388 L392 L393 E394F386-K390 WeakPolarHBondContact O-CB 3.37Å; F386-K390 WeakPolarHBondContact O-CG 3.25Å; F386-K390 PolarHBondContact O-N 3.19Å; R388-K390 VanDerWaalsContact C-N 3.35Å; R388-K390 PolarHBondContact O-N 3.26Å; K390-L392 PolarHBondContact O-N 3.18Å; K390-L393 CarbonylContact O-C 3.54Å; K390-L393 WeakPolarHBondContact O-CA 3.48Å; K390-L393 PolarHBondContact O-N 3.36Å; K390-E394 WeakPolarHBondContact O-CB 3.02Å; K390-E394 WeakPolarHBondContact O-CG 3.44Å; K390-E394 PolarHBondContact O-N 3.07Å
391K83.5Confident80Confident133 Ų133104.9 Ų104.958%0.57853%0.532SS*.Hα-helixtrans-61.2-30.3179.7-172.6172.4-179.2179.20113.1T387 R388 N395T387-K391 PolarHBondContact O-N 3.33Å; T387-K391 VanDerWaalsContact O-N 3.16Å; R388-K391 PolarHBondContact O-N 3.48Å; K391-N395 WeakPolarHBondContact O-CB 3.03Å; K391-N395 PolarHBondContact O-N 3.42Å
392L82.9Confident81.2Confident113 Ų11399.1 Ų99.159%0.59250%0.496SS*.Hα-helixtrans-70.2-36.1172.2-70.7173.6000112.6R388 E389 K390R388-L392 HydrophobicContact CG-CD1 4.45Å; R388-L392 WeakPolarHBondContact O-CG 3.43Å; R388-L392 PolarHBondContact O-N 2.94Å; E389-L392 PolarHBondContact O-N 2.83Å; K390-L392 PolarHBondContact O-N 3.18Å
393L86.4Confident82Confident74 Ų7496.4 Ų96.439%0.38749%0.488SS..Hα-helixtrans-76.6-34.3176-66.2169.4000112.8I293 E389 K390 N395 L396I293-L393 HydrophobicContact CD1-CD1 3.82Å; I293-L393 HydrophobicContact CD1-CD2 4.36Å; E389-L393 WeakPolarHBondContact O-CG 3.24Å; E389-L393 PolarHBondContact O-N 2.87Å; E389-L393 VanDerWaalsContact O-N 3.13Å; K390-L393 CarbonylContact O-C 3.54Å; K390-L393 WeakPolarHBondContact O-CA 3.48Å; K390-L393 PolarHBondContact O-N 3.36Å; L393-N395 PolarHBondContact O-N 3.12Å; L393-L396 HydrophobicContact CB-CD1 4.45Å; L393-L396 HydrophobicContact CD2-CD1 3.85Å; L393-L396 WeakPolarHBondContact O-CB 3.44Å; L393-L396 WeakPolarHBondContact O-CG 3.29Å; L393-L396 PolarHBondContact O-N 2.92Å
394E83.4Confident82.8Confident145 Ų14594.8 Ų94.868%0.67847%0.474SS*.Hα-helixtrans-66.9-22174.4-71.9162.3-178.500112.3K390K390-E394 WeakPolarHBondContact O-CB 3.02Å; K390-E394 WeakPolarHBondContact O-CG 3.44Å; K390-E394 PolarHBondContact O-N 3.07Å
395N79Confident83.3Confident114 Ų11490.2 Ų90.261%0.6145%0.451SS*.THydrogen-bonded Turntrans-97.816.2176.4-70.9-1.8000113.1K391 L393 D397K391-N395 WeakPolarHBondContact O-CB 3.03Å; K391-N395 PolarHBondContact O-N 3.42Å; L393-N395 PolarHBondContact O-N 3.12Å; N395-D397 PolarHBondContact O-N 2.9Å
396L78.1Confident83.7Confident105 Ų10588.1 Ų88.155%0.5544%0.444SS..  trans-71.1118.6171.5-73.8169.8000109.8L289 L393L289-L396 HydrophobicContact CD1-CD1 3.87Å; L289-L396 HydrophobicContact CD1-CD2 4.14Å; L393-L396 HydrophobicContact CB-CD1 4.45Å; L393-L396 HydrophobicContact CD2-CD1 3.85Å; L393-L396 WeakPolarHBondContact O-CB 3.44Å; L393-L396 WeakPolarHBondContact O-CG 3.29Å; L393-L396 PolarHBondContact O-N 2.92Å
397D69.1Low84Confident128 Ų12884.6 Ų84.668%0.68443%0.429SS*.  trans-134.3169.1177.3-159.54.5000109.9N395N395-D397 PolarHBondContact O-N 2.9Å
398Y68.7Low84.3Confident165 Ų16584.6 Ų84.665%0.64742%0.419SS*.  trans-62.1139.8175.263.6-81.9000110.4T400Y398-T400 HydrophobicContact CD2-CG2 3.99Å; Y398-T400 HydrophobicContact CE2-CG2 3.45Å; Y398-T400 VanDerWaalsContact CE2-CG2 3.45Å; Y398-T400 PolarHBondContact O-N 3.08Å
399L72.9Confident84.5Confident84 Ų8480.8 Ų80.844%0.4441%0.409SS..  trans-61.1111.9177.4-17470.1000109.2Q488 A489L399-Q488 HydrophobicContact CD2-CB 3.9Å; L399-A489 HydrophobicContact CB-CB 4.29Å; L399-A489 HydrophobicContact CD2-CB 4.09Å; L399-A489 HydrophobicContact CG-CB 3.89Å; L399-A489 WeakPolarHBondContact O-CB 3.19Å
400T76.8Confident84.6Confident65 Ų6583.2 Ų83.240%0.39942%0.42SS..PPolyproline II helixtrans-86.8161.216947.60000109.8Y398 N487Y398-T400 HydrophobicContact CD2-CG2 3.99Å; Y398-T400 HydrophobicContact CE2-CG2 3.45Å; Y398-T400 VanDerWaalsContact CE2-CG2 3.45Å; Y398-T400 PolarHBondContact O-N 3.08Å; T400-N487 PolarHBondContact O-ND2 3.44Å; T400-N487 PolarHBondContact O-OD1 2.84Å
401A81.5Confident84.9Confident12 Ų1281.9 Ų81.910%0.09942%0.418CS..PPolyproline II helixtrans-60.4142.4160.500000109R492A401-R492 HydrophobicContact CB-CG 4.46Å
402P86Confident85.5Confident1 Ų176.5 Ų76.51%0.00640%0.397CS..PPolyproline II helixtrans-62163.2-170.7-18.731.7000112.4V431 A485 N487 R492P402-V431 HydrophobicContact CB-CG2 3.79Å; P402-V431 HydrophobicContact CG-CG2 3.96Å; P402-A485 HydrophobicContact CB-CB 3.94Å; P402-A485 HydrophobicContact CG-CB 4.12Å; P402-N487 WeakPolarHBondContact CD-ND2 3.45Å; P402-N487 HydrophobicContact CG-CB 3.99Å; P402-R492 WeakPolarHBondContact O-CB 3.4Å; P402-R492 WeakPolarHBondContact O-CG 3.15Å
403S87.6Confident86.1Confident29 Ų2975 Ų7520%0.20339%0.393CS..PPolyproline II helixtrans-46.9147.1164.345.10000112.4P405 S425 D427S403-P405 WeakPolarHBondContact O-CD 3.23Å; S403-S425 PolarHBondContact OG-OG 3.24Å; S403-D427 WeakPolarHBondContact CA-OD2 3.43Å; S403-D427 WeakPolarHBondContact CB-OD2 3.47Å; S403-D427 PolarHBondContact N-OD2 2.82Å; S403-D427 PolarHBondContact OG-N 3.02Å; S403-D427 PolarHBondContact OG-OD2 3.14Å
404A91.6Very high86.4Confident57 Ų5773.5 Ų73.547%0.47139%0.391SS..PPolyproline II helixtrans-60.5120.8171.800000109.3R492 S493A404-R492 HydrophobicContact CB-CB 4.26Å; A404-S493 VanDerWaalsContact CB-O 3.25Å; A404-S493 WeakPolarHBondContact CB-O 3.27Å
405P93.8Very high86.9Confident2 Ų268 Ų681%0.01337%0.369CS..PPolyproline II helixtrans-67.8146.6178.128-32.4000110S403 T424 Y434 V483 A485 S494S403-P405 WeakPolarHBondContact O-CD 3.23Å; P405-T424 CarbonylContact C-O 3.53Å; P405-T424 VanDerWaalsContact CA-O 3.24Å; P405-T424 WeakPolarHBondContact CA-O 3.42Å; P405-Y434 HydrophobicContact CB-CE1 4.22Å; P405-V483 HydrophobicContact CB-CG1 4.18Å; P405-V483 HydrophobicContact CG-CB 3.98Å; P405-V483 HydrophobicContact CG-CG1 3.73Å; P405-V483 WeakPolarHBondContact CG-O 3.33Å; P405-A485 HydrophobicContact CG-CB 4.06Å; P405-S494 WeakPolarHBondContact O-CA 3.48Å; P405-S494 WeakPolarHBondContact O-CB 3.45Å
406C95Very high87.5Confident70 Ų7066.7 Ų66.747%0.47336%0.356SS..EExtended strand (participates in β ladder)trans-106118.9-179.2-174.50000110R408 W423 T424C406-R408 PolarHBondContact O-N 2.93Å; C406-W423 CarbonylContact O-C 3.51Å; C406-W423 WeakPolarHBondContact O-CA 3.24Å; C406-W423 VanDerWaalsContact O-CB 3.26Å; C406-W423 WeakPolarHBondContact O-CB 3.44Å; C406-T424 PolarHBondContact N-O 3.49Å; C406-T424 PolarHBondContact O-N 3.37Å
407I96.3Very high88.3Confident20 Ų2064 Ų6410%0.10334%0.342CS..EExtended strand (participates in β ladder)trans-69.8127.1175-63.8173.4000108.7E409 V421 F481 V483I407-E409 HydrophobicContact CG2-CG 4.16Å; I407-E409 PolarHBondContact O-N 2.82Å; I407-V421 HydrophobicContact CG1-CG1 4.49Å; I407-V421 HydrophobicContact CG2-CG1 4.01Å; I407-F481 HydrophobicContact CD1-CB 4.23Å; I407-F481 WeakPolarHBondContact CD1-O 3.27Å; I407-V483 HydrophobicContact CD1-CG2 4.05Å; I407-V483 HydrophobicContact CG1-CG2 3.85Å
408R94.9Very high89.6Confident92 Ų9259 Ų5935%0.34732%0.316SS..  trans-9880.1-179.4-58.1-55.6-63.2-132.7-1.1108.8C406 E410 L411 C412 H422 T424C406-R408 PolarHBondContact O-N 2.93Å; R408-E410 VanDerWaalsContact CA-OE2 3.29Å; R408-E410 WeakPolarHBondContact CA-OE2 3.49Å; R408-E410 IonicContact CZ-OE1 2.7Å; R408-E410 IonicContact NE-OE1 3.33Å; R408-E410 PolarHBondContact NE-OE1 3.11Å; R408-E410 IonicContact NE-OE2 3.27Å; R408-E410 IonicContact NH2-OE1 3.84Å; R408-E410 PolarHBondContact NH2-OE1 3.07Å; R408-E410 PolarHBondContact O-N 3.22Å; R408-E410 VanDerWaalsContact O-N 3.15Å; R408-L411 HydrophobicContact CB-CB 4.01Å; R408-L411 HydrophobicContact CB-CD1 3.85Å; R408-L411 HydrophobicContact CB-CG 3.95Å; R408-L411 HydrophobicContact CG-CD1 4.2Å; R408-L411 WeakPolarHBondContact O-CA 3.42Å; R408-L411 PolarHBondContact O-N 3.03Å; R408-C412 PolarHBondContact O-N 3.5Å; R408-C412 VanDerWaalsContact O-N 3.14Å; R408-C412 PolarHBondContact O-SG 3.25Å; R408-H422 PolarHBondContact N-O 2.83Å; R408-T424 HydrophobicContact CG-CG2 3.97Å
409E90.8Very high90.9Very high95 Ų9551.2 Ų51.244%0.44429%0.286SS..G310 helixtrans-56.1-30.3-176.6-63-166.4151.900112.4I407 L411 C412 G497 T498 L499I407-E409 HydrophobicContact CG2-CG 4.16Å; I407-E409 PolarHBondContact O-N 2.82Å; E409-L411 VanDerWaalsContact C-N 3.27Å; E409-L411 PolarHBondContact O-N 3.17Å; E409-C412 WeakPolarHBondContact O-CB 3.34Å; E409-C412 PolarHBondContact O-N 2.77Å; E409-G497 VanDerWaalsContact OE1-CA 3.29Å; E409-G497 WeakPolarHBondContact OE1-CA 3.19Å; E409-T498 PolarHBondContact OE1-N 3Å; E409-L499 HydrophobicContact CB-CD2 4.27Å; E409-L499 HydrophobicContact CG-CD2 4.15Å
410E91.3Very high92.1Very high121 Ų12148 Ų4857%0.56527%0.27SS*.G310 helixtrans-72.9-14.2176.283.9-70.1-175.500114.6R408R408-E410 VanDerWaalsContact CA-OE2 3.29Å; R408-E410 WeakPolarHBondContact CA-OE2 3.49Å; R408-E410 IonicContact CZ-OE1 2.7Å; R408-E410 IonicContact NE-OE1 3.33Å; R408-E410 PolarHBondContact NE-OE1 3.11Å; R408-E410 IonicContact NE-OE2 3.27Å; R408-E410 IonicContact NH2-OE1 3.84Å; R408-E410 PolarHBondContact NH2-OE1 3.07Å; R408-E410 PolarHBondContact O-N 3.22Å; R408-E410 VanDerWaalsContact O-N 3.15Å
411L94.5Very high93.1Very high94 Ų9444.9 Ų44.949%0.49225%0.251SS..G310 helixtrans-102.7-9.7171.6-58.2-178.1000112.3R408 E409 H422R408-L411 HydrophobicContact CB-CB 4.01Å; R408-L411 HydrophobicContact CB-CD1 3.85Å; R408-L411 HydrophobicContact CB-CG 3.95Å; R408-L411 HydrophobicContact CG-CD1 4.2Å; R408-L411 WeakPolarHBondContact O-CA 3.42Å; R408-L411 PolarHBondContact O-N 3.03Å; E409-L411 VanDerWaalsContact C-N 3.27Å; E409-L411 PolarHBondContact O-N 3.17Å; L411-H422 HydrophobicContact CB-CB 3.86Å; L411-H422 PolarHBondContact O-CD2 2.81Å; L411-H422 VanDerWaalsContact O-CD2 3.24Å
412C95.4Very high93.9Very high21 Ų2146.7 Ų46.714%0.14226%0.257CS..  trans-73.1147.7178.5-65.20000110.8R408 E409 S420 H422 L499R408-C412 PolarHBondContact O-N 3.5Å; R408-C412 VanDerWaalsContact O-N 3.14Å; R408-C412 PolarHBondContact O-SG 3.25Å; E409-C412 WeakPolarHBondContact O-CB 3.34Å; E409-C412 PolarHBondContact O-N 2.77Å; C412-S420 VanDerWaalsContact CA-O 3.27Å; C412-S420 WeakPolarHBondContact CA-O 2.89Å; C412-S420 WeakPolarHBondContact CB-O 3.19Å; C412-H422 PolarHBondContact SG-N 2.73Å; C412-L499 HydrophobicContact CB-CD1 3.77Å; C412-L499 HydrophobicContact CB-CD2 3.82Å; C412-L499 HydrophobicContact CB-CG 4.47Å
413T94.9Very high94.4Very high82 Ų8247 Ų4750%0.50326%0.258SS..EExtended strand (participates in β ladder)trans-131138.1179.353.50000111.3I419 S420T413-I419 CarbonylContact O-C 3.57Å; T413-I419 WeakPolarHBondContact O-CA 3.38Å; T413-S420 PolarHBondContact N-O 2.87Å; T413-S420 PolarHBondContact O-N 3.19Å; T413-S420 WeakPolarHBondContact OG1-CB 3.49Å; T413-S420 PolarHBondContact OG1-OG 2.89Å
414A93.6Very high94.6Very high41 Ų4148 Ų4834%0.33926%0.263SS..EExtended strand (participates in β ladder)trans-119.3141.5-18000000111.7I419 K500 N502A414-I419 HydrophobicContact CB-CG1 4.2Å; A414-K500 WeakPolarHBondContact CB-O 3.42Å; A414-N502 PolarHBondContact O-ND2 3.35Å
415S93.4Very high94.5Very high31 Ų3145.7 Ų45.722%0.21724%0.244CC..  trans-112.6-162.2161.183.20000108.8D417 T418 T501 N502S415-D417 PolarHBondContact OG-N 2.76Å; S415-D417 PolarHBondContact OG-OD1 3.29Å; S415-T418 WeakPolarHBondContact CB-OG1 3.19Å; S415-T418 PolarHBondContact N-O 3.3Å; S415-T418 WeakPolarHBondContact OG-CB 3.24Å; S415-T418 PolarHBondContact OG-N 3.23Å; S415-T418 PolarHBondContact OG-OG1 3.38Å; S415-T501 CarbonylContact O-C 3.52Å; S415-T501 WeakPolarHBondContact O-CA 3.4Å; S415-N502 PolarHBondContact O-N 3.43Å
416Y92.3Very high93.8Very high85 Ų8552.6 Ų52.633%0.33328%0.281SS..SBendtrans-80-29.9175.968-82.4000112.6S475 T501 N502 Q504 P505Y416-S475 WeakPolarHBondContact O-CA 3.5Å; Y416-S475 WeakPolarHBondContact O-CB 3.41Å; Y416-T501 WeakPolarHBondContact O-CB 3.1Å; Y416-N502 WeakPolarHBondContact CA-O 3.35Å; Y416-Q504 VanDerWaalsContact CD2-NE2 3.27Å; Y416-Q504 VanDerWaalsContact CD2-OE1 3.32Å; Y416-P505 HydrophobicContact CD1-CG 3.62Å; Y416-P505 HydrophobicContact CD2-CG 4.43Å; Y416-P505 HydrophobicContact CE1-CG 3.92Å; Y416-P505 HydrophobicContact CG-CG 3.94Å
417D93.9Very high92.6Very high48 Ų4852.3 Ų52.326%0.25728%0.275SS..SBendtrans-122.12.1-178.267.7-41.8000113.8S415 H471 G472 L473S415-D417 PolarHBondContact OG-N 2.76Å; S415-D417 PolarHBondContact OG-OD1 3.29Å; D417-H471 CarbonylContact O-C 3.52Å; D417-G472 PolarHBondContact O-N 3.2Å; D417-L473 PolarHBondContact O-N 3.37Å
418T96Very high91.1Very high24 Ų2456.6 Ų56.615%0.14729%0.294CS..EExtended strand (participates in β ladder)trans-135.5147.2-17976.10000113S415 V470 H471S415-T418 WeakPolarHBondContact CB-OG1 3.19Å; S415-T418 PolarHBondContact N-O 3.3Å; S415-T418 WeakPolarHBondContact OG-CB 3.24Å; S415-T418 PolarHBondContact OG-N 3.23Å; S415-T418 PolarHBondContact OG-OG1 3.38Å; T418-V470 CarbonylContact C-O 3.17Å; T418-V470 WeakPolarHBondContact CA-O 3.1Å; T418-V470 WeakPolarHBondContact CB-O 3.13Å; T418-H471 HydrophobicContact CG2-CB 4.44Å; T418-H471 VanDerWaalsContact CG2-ND1 3.26Å; T418-H471 WeakPolarHBondContact CG2-ND1 3.36Å
419I97.2Very high89.8Confident1 Ų162.1 Ų62.11%0.00532%0.321CS..EExtended strand (participates in β ladder)trans-132.1123.7166.5-66.6174.7000108.5T413 A414 V421 T469 V470 L473 Y479 F481 L499 T501T413-I419 CarbonylContact O-C 3.57Å; T413-I419 WeakPolarHBondContact O-CA 3.38Å; A414-I419 HydrophobicContact CB-CG1 4.2Å; I419-V421 HydrophobicContact CG2-CG2 4.04Å; I419-T469 WeakPolarHBondContact O-CA 3.39Å; I419-V470 PolarHBondContact N-O 2.9Å; I419-V470 PolarHBondContact O-N 3.15Å; I419-L473 HydrophobicContact CB-CD1 3.84Å; I419-L473 HydrophobicContact CD1-CD1 3.78Å; I419-L473 HydrophobicContact CG1-CD1 3.64Å; I419-Y479 HydrophobicContact CD1-CD2 4.11Å; I419-F481 HydrophobicContact CB-CZ 4.09Å; I419-F481 HydrophobicContact CD1-CE2 3.85Å; I419-F481 HydrophobicContact CD1-CZ 3.98Å; I419-F481 HydrophobicContact CG2-CE2 4.06Å; I419-F481 HydrophobicContact CG2-CZ 3.96Å; I419-L499 HydrophobicContact CD1-CB 4.08Å; I419-L499 HydrophobicContact CG2-CB 4.05Å; I419-L499 HydrophobicContact CG2-CD1 3.63Å; I419-L499 HydrophobicContact CG2-CG 4.49Å; I419-T501 HydrophobicContact CD1-CG2 3.99Å; I419-T501 HydrophobicContact CG1-CG2 3.99Å
420S97.4Very high89.2Confident16 Ų1659.8 Ų59.811%0.11231%0.313CS..EExtended strand (participates in β ladder)trans-91.4109.7168.2-47.40000108.9C412 T413 Y468 T469C412-S420 VanDerWaalsContact CA-O 3.27Å; C412-S420 WeakPolarHBondContact CA-O 2.89Å; C412-S420 WeakPolarHBondContact CB-O 3.19Å; T413-S420 PolarHBondContact N-O 2.87Å; T413-S420 PolarHBondContact O-N 3.19Å; T413-S420 WeakPolarHBondContact OG1-CB 3.49Å; T413-S420 PolarHBondContact OG1-OG 2.89Å; S420-Y468 WeakPolarHBondContact CA-O 3.4Å; S420-T469 WeakPolarHBondContact CB-OG1 3.29Å; S420-T469 WeakPolarHBondContact OG-CG2 3.19Å; S420-T469 PolarHBondContact OG-OG1 3.28Å
421V97.8Very high89Confident0 Ų055.2 Ų55.20%029%0.294CS..EExtended strand (participates in β ladder)trans-89.6131.6175.8-167.60000108.2I407 I419 W423 L436 H467 Y468 F481 L499I407-V421 HydrophobicContact CG1-CG1 4.49Å; I407-V421 HydrophobicContact CG2-CG1 4.01Å; I419-V421 HydrophobicContact CG2-CG2 4.04Å; V421-W423 HydrophobicContact CB-CE3 4.4Å; V421-W423 HydrophobicContact CB-CZ3 4.18Å; V421-W423 HydrophobicContact CG1-CE3 4.11Å; V421-W423 HydrophobicContact CG1-CZ3 4.32Å; V421-W423 WeakPolarHBondContact O-CZ3 2.82Å; V421-L436 HydrophobicContact CB-CD1 4.37Å; V421-L436 HydrophobicContact CB-CD2 4.47Å; V421-L436 HydrophobicContact CG1-CD1 4.26Å; V421-L436 HydrophobicContact CG2-CD1 4.33Å; V421-L436 HydrophobicContact CG2-CD2 4.09Å; V421-H467 CarbonylContact O-C 3.58Å; V421-H467 WeakPolarHBondContact O-CA 3.45Å; V421-H467 VanDerWaalsContact O-CB 3.29Å; V421-H467 WeakPolarHBondContact O-CB 3.34Å; V421-Y468 PolarHBondContact N-O 2.85Å; V421-Y468 PolarHBondContact O-N 2.94Å; V421-F481 HydrophobicContact CG2-CD1 3.55Å; V421-F481 HydrophobicContact CG2-CD2 4.42Å; V421-F481 HydrophobicContact CG2-CE1 3.66Å; V421-F481 HydrophobicContact CG2-CE2 4.5Å; V421-F481 HydrophobicContact CG2-CG 3.96Å; V421-F481 HydrophobicContact CG2-CZ 4.15Å; V421-L499 HydrophobicContact CG1-CD1 4.32Å; V421-L499 HydrophobicContact CG2-CD1 4.05Å
422H97.7Very high88.8Confident50 Ų5054.3 Ų54.323%0.23129%0.292CS..EExtended strand (participates in β ladder)trans-119.8144.8176.5-72.9-105.7000109.6R408 L411 C412 H467R408-H422 PolarHBondContact N-O 2.83Å; L411-H422 HydrophobicContact CB-CB 3.86Å; L411-H422 PolarHBondContact O-CD2 2.81Å; L411-H422 VanDerWaalsContact O-CD2 3.24Å; C412-H422 PolarHBondContact SG-N 2.73Å; H422-H467 HydrophobicContact CB-CB 4.36Å; H422-H467 VanDerWaalsContact CE1-CB 3.5Å; H422-H467 WeakPolarHBondContact CE1-CB 3.47Å; H422-H467 AromaticContact CE1-CD2 3.65Å; H422-H467 AromaticContact CE1-CG 3.65Å; H422-H467 WeakPolarHBondContact ND1-CB 3.5Å; H422-H467 AromaticContact ND1-CG 3.93Å; H422-H467 AromaticContact NE2-CD2 3.98Å
423W96.4Very high88.7Confident7 Ų753.9 Ų53.93%0.02729%0.289CS..EExtended strand (participates in β ladder)trans-144.4170.517956.792.5000112.5C406 V421 Y434 L436 I463 Q465 N466 H467 V483C406-W423 CarbonylContact O-C 3.51Å; C406-W423 WeakPolarHBondContact O-CA 3.24Å; C406-W423 VanDerWaalsContact O-CB 3.26Å; C406-W423 WeakPolarHBondContact O-CB 3.44Å; V421-W423 HydrophobicContact CB-CE3 4.4Å; V421-W423 HydrophobicContact CB-CZ3 4.18Å; V421-W423 HydrophobicContact CG1-CE3 4.11Å; V421-W423 HydrophobicContact CG1-CZ3 4.32Å; V421-W423 WeakPolarHBondContact O-CZ3 2.82Å; W423-Y434 AromaticContact CD1-CE1 3.76Å; W423-Y434 AromaticContact CD1-CZ 3.87Å; W423-Y434 AromaticContact CE2-CD2 3.95Å; W423-Y434 AromaticContact CE2-CG 3.87Å; W423-Y434 AromaticContact CZ2-CD2 3.85Å; W423-Y434 HydrophobicContact CZ2-CD2 3.85Å; W423-Y434 AromaticContact CZ2-CG 3.83Å; W423-Y434 HydrophobicContact CZ2-CG 3.83Å; W423-Y434 AromaticContact NE1-CD1 3.33Å; W423-Y434 VanDerWaalsContact NE1-CD1 3.33Å; W423-Y434 AromaticContact NE1-CD2 3.4Å; W423-Y434 AromaticContact NE1-CE1 3.31Å; W423-Y434 VanDerWaalsContact NE1-CE1 3.31Å; W423-Y434 AromaticContact NE1-CE2 3.38Å; W423-Y434 AromaticContact NE1-CG 3.37Å; W423-Y434 AromaticContact NE1-CZ 3.32Å; W423-Y434 VanDerWaalsContact NE1-CZ 3.32Å; W423-L436 HydrophobicContact CZ3-CD1 4.45Å; W423-I463 HydrophobicContact CH2-CD1 4.22Å; W423-I463 HydrophobicContact CH2-CG2 4.1Å; W423-I463 HydrophobicContact CZ2-CG2 4.02Å; W423-Q465 WeakPolarHBondContact CZ2-O 3.43Å; W423-N466 PolarHBondContact N-O 2.8Å; W423-N466 WeakPolarHBondContact O-CB 3.44Å; W423-H467 VanDerWaalsContact CH2-C 3.47Å; W423-V483 HydrophobicContact CB-CG2 4.44Å; W423-V483 HydrophobicContact CD2-CB 4.39Å; W423-V483 HydrophobicContact CD2-CG1 3.81Å; W423-V483 HydrophobicContact CD2-CG2 3.74Å; W423-V483 HydrophobicContact CE3-CG1 4.37Å; W423-V483 HydrophobicContact CE3-CG2 3.57Å; W423-V483 HydrophobicContact CG-CG1 4.02Å; W423-V483 HydrophobicContact CG-CG2 4.16Å; W423-V483 HydrophobicContact CZ2-CG1 4.12Å; W423-V483 HydrophobicContact CZ3-CG2 4.03Å
424T93.1Very high88.8Confident50 Ų5050.2 Ų50.231%0.30727%0.266SS..EExtended strand (participates in β ladder)trans-125.7151.9169.251.70000110.1P405 C406 R408P405-T424 CarbonylContact C-O 3.53Å; P405-T424 VanDerWaalsContact CA-O 3.24Å; P405-T424 WeakPolarHBondContact CA-O 3.42Å; C406-T424 PolarHBondContact N-O 3.49Å; C406-T424 PolarHBondContact O-N 3.37Å; R408-T424 HydrophobicContact CG-CG2 3.97Å
425S88.1Confident88.9Confident10 Ų1049.9 Ų49.97%0.0726%0.258CS..  trans-133137.8167.5177.90000107.7S403 D427 E428 Y434S403-S425 PolarHBondContact OG-OG 3.24Å; S425-D427 VanDerWaalsContact C-N 3.28Å; S425-E428 WeakPolarHBondContact O-CG 3.46Å; S425-Y434 WeakPolarHBondContact CB-OH 3.37Å
426D78.8Confident89.1Confident147 Ų14748.4 Ų48.479%0.78625%0.247SC*.THydrogen-bonded Turntrans-77.3-21.1-179.1-61.1-37.3000111.5
427D70.8Confident89.2Confident64 Ų6445.6 Ų45.634%0.34224%0.237SC..THydrogen-bonded Turntrans-107.245-178.6-54.3-61.7000113.1S403 S425 F429 T430 V431S403-D427 WeakPolarHBondContact CA-OD2 3.43Å; S403-D427 WeakPolarHBondContact CB-OD2 3.47Å; S403-D427 PolarHBondContact N-OD2 2.82Å; S403-D427 PolarHBondContact OG-N 3.02Å; S403-D427 PolarHBondContact OG-OD2 3.14Å; S425-D427 VanDerWaalsContact C-N 3.28Å; D427-F429 PolarHBondContact O-N 3.25Å; D427-T430 HydrophobicContact CB-CG2 3.97Å; D427-T430 VanDerWaalsContact CB-OG1 3.24Å; D427-T430 WeakPolarHBondContact CB-OG1 3.46Å; D427-T430 PolarHBondContact O-N 3.24Å; D427-T430 PolarHBondContact O-OG1 2.85Å; D427-V431 PolarHBondContact O-N 3.21Å
428E64.4Low89.2Confident109 Ų10944.5 Ų44.551%0.50923%0.23SC..THydrogen-bonded Turntrans-47.6-34.1-175.8-64.7-160.9125.900114.1S425 T430 N466S425-E428 WeakPolarHBondContact O-CG 3.46Å; E428-T430 VanDerWaalsContact C-N 3.32Å; E428-T430 PolarHBondContact O-N 2.83Å; E428-N466 PolarHBondContact OE1-ND2 2.77Å
429F68.5Low89Confident208 Ų20843.7 Ų43.791%0.91223%0.225SC*.THydrogen-bonded Turntrans-74.3-15.9179.6-58.2-74.8000114.7D427D427-F429 PolarHBondContact O-N 3.25Å
430T77.8Confident88.5Confident46 Ų4647.2 Ų47.228%0.28224%0.243SC..THydrogen-bonded Turntrans-97.8-19.7179.375.90000113.1D427 E428 V432 N487D427-T430 HydrophobicContact CB-CG2 3.97Å; D427-T430 VanDerWaalsContact CB-OG1 3.24Å; D427-T430 WeakPolarHBondContact CB-OG1 3.46Å; D427-T430 PolarHBondContact O-N 3.24Å; D427-T430 PolarHBondContact O-OG1 2.85Å; E428-T430 VanDerWaalsContact C-N 3.32Å; E428-T430 PolarHBondContact O-N 2.83Å; T430-V432 PolarHBondContact O-N 2.92Å; T430-N487 WeakPolarHBondContact O-CB 3.43Å; T430-N487 PolarHBondContact O-ND2 2.93Å
431V86.6Confident87.8Confident25 Ų2549 Ų4915%0.15225%0.249CC..  trans-77.4118.2-176.4-176.60000110.1P402 D427 S433 Y434 A485P402-V431 HydrophobicContact CB-CG2 3.79Å; P402-V431 HydrophobicContact CG-CG2 3.96Å; D427-V431 PolarHBondContact O-N 3.21Å; V431-S433 WeakPolarHBondContact CG1-O 3.41Å; V431-Y434 HydrophobicContact CG1-CD1 4.14Å; V431-Y434 HydrophobicContact CG1-CD2 4.43Å; V431-Y434 HydrophobicContact CG1-CE1 3.84Å; V431-Y434 HydrophobicContact CG1-CE2 4.16Å; V431-Y434 HydrophobicContact CG1-CG 4.42Å; V431-Y434 HydrophobicContact CG2-CE1 4.37Å; V431-A485 HydrophobicContact CG1-CB 4.3Å; V431-A485 HydrophobicContact CG2-CB 4.08Å
432V90.6Very high86.7Confident75 Ų7553 Ų5346%0.45527%0.274SS..SBendtrans-80.1-37.6174.7176.40000110.6T430 K464 I486 N487T430-V432 PolarHBondContact O-N 2.92Å; V432-K464 WeakPolarHBondContact O-CD 3.23Å; V432-K464 PolarHBondContact O-NZ 2.83Å; V432-I486 PolarHBondContact N-O 3.41Å; V432-N487 HydrophobicContact CG2-CB 3.97Å
433S93.9Very high85.1Confident12 Ų1251.7 Ų51.78%0.08427%0.274CS..EExtended strand (participates in β ladder)trans-165.6163.5173.429.20000111.8V431 I463 I486V431-S433 WeakPolarHBondContact CG1-O 3.41Å; S433-I463 CarbonylContact C-O 3.51Å; S433-I463 WeakPolarHBondContact CA-O 3.29Å; S433-I463 WeakPolarHBondContact CB-O 3.35Å; S433-I486 PolarHBondContact N-O 3.13Å; S433-I486 WeakPolarHBondContact O-CA 3.34Å; S433-I486 WeakPolarHBondContact O-CB 3.45Å; S433-I486 PolarHBondContact O-N 3.12Å
434Y96Very high83.1Confident6 Ų659.6 Ų59.62%0.02431%0.311CS..EExtended strand (participates in β ladder)trans-100.5155.7165.4-52.8-83000112.4P405 W423 S425 V431 N462 I463 N466 V483 K484 A485P405-Y434 HydrophobicContact CB-CE1 4.22Å; W423-Y434 AromaticContact CD1-CE1 3.76Å; W423-Y434 AromaticContact CD1-CZ 3.87Å; W423-Y434 AromaticContact CE2-CD2 3.95Å; W423-Y434 AromaticContact CE2-CG 3.87Å; W423-Y434 AromaticContact CZ2-CD2 3.85Å; W423-Y434 HydrophobicContact CZ2-CD2 3.85Å; W423-Y434 AromaticContact CZ2-CG 3.83Å; W423-Y434 HydrophobicContact CZ2-CG 3.83Å; W423-Y434 AromaticContact NE1-CD1 3.33Å; W423-Y434 VanDerWaalsContact NE1-CD1 3.33Å; W423-Y434 AromaticContact NE1-CD2 3.4Å; W423-Y434 AromaticContact NE1-CE1 3.31Å; W423-Y434 VanDerWaalsContact NE1-CE1 3.31Å; W423-Y434 AromaticContact NE1-CE2 3.38Å; W423-Y434 AromaticContact NE1-CG 3.37Å; W423-Y434 AromaticContact NE1-CZ 3.32Å; W423-Y434 VanDerWaalsContact NE1-CZ 3.32Å; S425-Y434 WeakPolarHBondContact CB-OH 3.37Å; V431-Y434 HydrophobicContact CG1-CD1 4.14Å; V431-Y434 HydrophobicContact CG1-CD2 4.43Å; V431-Y434 HydrophobicContact CG1-CE1 3.84Å; V431-Y434 HydrophobicContact CG1-CE2 4.16Å; V431-Y434 HydrophobicContact CG1-CG 4.42Å; V431-Y434 HydrophobicContact CG2-CE1 4.37Å; Y434-N462 PolarHBondContact O-N 2.88Å; Y434-I463 PolarHBondContact N-O 2.92Å; Y434-I463 PolarHBondContact O-N 2.67Å; Y434-N466 WeakPolarHBondContact CE2-OD1 3.13Å; Y434-N466 PolarHBondContact OH-OD1 2.93Å; Y434-V483 HydrophobicContact CD1-CG1 3.83Å; Y434-V483 HydrophobicContact CG-CG1 4.26Å; Y434-K484 CarbonylContact C-O 3.56Å; Y434-K484 WeakPolarHBondContact CA-O 3.43Å; Y434-A485 HydrophobicContact CD1-CB 4.01Å; Y434-A485 HydrophobicContact CE1-CB 3.94Å
435E96.6Very high81Confident34 Ų3462.2 Ų62.216%0.15933%0.332CS..EExtended strand (participates in β ladder)trans-121124.9163.8172.2-174.9105.400108Q437 I459 V460 V483 K484 I486E435-Q437 HydrophobicContact CG-CG 4.16Å; E435-Q437 PolarHBondContact OE1-NE2 2.84Å; E435-I459 VanDerWaalsContact CD-CG2 3.48Å; E435-I459 HydrophobicContact CG-CG2 3.54Å; E435-V460 CarbonylContact C-O 3.58Å; E435-V460 WeakPolarHBondContact CA-O 3.36Å; E435-V483 CarbonylContact O-C 3.31Å; E435-K484 HydrophobicContact CB-CB 4.33Å; E435-K484 PolarHBondContact N-O 2.86Å; E435-K484 PolarHBondContact O-N 3.41Å; E435-K484 WeakPolarHBondContact OE1-CD 3.34Å; E435-K484 IonicContact OE1-NZ 2.74Å; E435-K484 PolarHBondContact OE1-NZ 3.5Å; E435-I486 HydrophobicContact CB-CD1 3.79Å
436L96.7Very high79.2Confident0 Ų064.6 Ų64.60%034%0.344CS..EExtended strand (participates in β ladder)trans-96.7123.2172.9-178.772.2000109V421 W423 V460 I463 Y468 V470 F481 V483V421-L436 HydrophobicContact CB-CD1 4.37Å; V421-L436 HydrophobicContact CB-CD2 4.47Å; V421-L436 HydrophobicContact CG1-CD1 4.26Å; V421-L436 HydrophobicContact CG2-CD1 4.33Å; V421-L436 HydrophobicContact CG2-CD2 4.09Å; W423-L436 HydrophobicContact CZ3-CD1 4.45Å; L436-V460 HydrophobicContact CB-CB 4.34Å; L436-V460 PolarHBondContact N-O 3.42Å; L436-V460 PolarHBondContact O-N 2.99Å; L436-I463 HydrophobicContact CB-CD1 3.6Å; L436-Y468 HydrophobicContact CD2-CD1 3.9Å; L436-Y468 HydrophobicContact CD2-CG 4.48Å; L436-V470 HydrophobicContact CD2-CG2 3.62Å; L436-F481 HydrophobicContact CD1-CD1 4.07Å; L436-F481 HydrophobicContact CD2-CD1 4.28Å; L436-F481 HydrophobicContact CD2-CE1 4.46Å; L436-F481 HydrophobicContact CG-CD1 4.34Å; L436-V483 HydrophobicContact CD1-CG2 3.67Å
437Q94.9Very high78Confident25 Ų2561 Ų6112%0.11732%0.323CS..EExtended strand (participates in β ladder)trans-108.7137172.4-52.9-158.7-5300109.5E435 W457 M458 I459 F481 V482 K484E435-Q437 HydrophobicContact CG-CG 4.16Å; E435-Q437 PolarHBondContact OE1-NE2 2.84Å; Q437-W457 HydrophobicContact CB-CD2 4.46Å; Q437-W457 HydrophobicContact CB-CE3 3.78Å; Q437-W457 HydrophobicContact CB-CZ3 4.35Å; Q437-M458 CarbonylContact C-O 3.22Å; Q437-M458 WeakPolarHBondContact CA-O 3.12Å; Q437-I459 HydrophobicContact CG-CG1 4.3Å; Q437-I459 HydrophobicContact CG-CG2 4.5Å; Q437-F481 WeakPolarHBondContact O-CA 3.46Å; Q437-V482 PolarHBondContact N-O 2.8Å; Q437-V482 PolarHBondContact O-N 3.39Å; Q437-K484 VanDerWaalsContact OE1-CE 3.25Å
438Y93.7Very high77.2Confident26 Ų2661.1 Ų61.110%0.10233%0.333CS..EExtended strand (participates in β ladder)trans-144.1151.7175.569.4-84.1000114.2M458 V460 V470 L473 Y479 I480 F481Y438-M458 HydrophobicContact CD1-CB 3.83Å; Y438-M458 HydrophobicContact CD2-CB 4.01Å; Y438-M458 HydrophobicContact CD2-CG 4.42Å; Y438-M458 HydrophobicContact CE1-CB 3.42Å; Y438-M458 VanDerWaalsContact CE1-CB 3.42Å; Y438-M458 HydrophobicContact CE1-CG 4.44Å; Y438-M458 HydrophobicContact CE2-CB 3.61Å; Y438-M458 HydrophobicContact CE2-CG 3.83Å; Y438-M458 HydrophobicContact CG-CB 4.1Å; Y438-M458 PolarHBondContact N-O 3.28Å; Y438-M458 PolarHBondContact O-N 3.26Å; Y438-V460 HydrophobicContact CE1-CG2 4.12Å; Y438-V470 HydrophobicContact CD1-CG1 4.36Å; Y438-V470 HydrophobicContact CD1-CG2 4.16Å; Y438-V470 HydrophobicContact CD2-CG1 4.46Å; Y438-V470 HydrophobicContact CE1-CG1 3.7Å; Y438-V470 HydrophobicContact CE1-CG2 4.05Å; Y438-V470 HydrophobicContact CE2-CG1 3.83Å; Y438-L473 HydrophobicContact CD2-CD2 4.18Å; Y438-L473 HydrophobicContact CE2-CD2 3.68Å; Y438-Y479 HydrophobicContact CD2-CD1 4.32Å; Y438-I480 VanDerWaalsContact CA-O 3.23Å; Y438-I480 WeakPolarHBondContact CA-O 3.43Å; Y438-F481 VanDerWaalsContact CB-CE1 3.41Å; Y438-F481 HydrophobicContact CD1-CE1 4.39Å; Y438-F481 HydrophobicContact CD2-CE1 4.43Å; Y438-F481 HydrophobicContact CG-CD1 4.29Å; Y438-F481 AromaticContact CG-CE1 3.87Å; Y438-F481 HydrophobicContact CG-CE1 3.87Å
439A91.4Very high76.7Confident7 Ų759.3 Ų59.36%0.05833%0.333CS..EExtended strand (participates in β ladder)trans-148.3161.2177.600000111.4W457 Y479 I480A439-W457 HydrophobicContact CB-CD2 4.12Å; A439-W457 HydrophobicContact CB-CE3 3.98Å; A439-W457 HydrophobicContact CB-CZ3 4.27Å; A439-Y479 VanDerWaalsContact O-CA 3.32Å; A439-Y479 WeakPolarHBondContact O-CA 3.36Å; A439-Y479 WeakPolarHBondContact O-CD1 3.38Å; A439-I480 HydrophobicContact CB-CG2 3.99Å; A439-I480 PolarHBondContact N-O 3.21Å; A439-I480 PolarHBondContact O-N 3.2Å
440I87.8Confident76Confident75 Ų7550.5 Ų50.539%0.38530%0.295SS..EExtended strand (participates in β ladder)trans-71.3131.3173.4-63.1164.1000109T442 T477 Y479I440-T442 HydrophobicContact CG2-CG2 4.5Å; I440-T442 PolarHBondContact O-N 3.15Å; I440-T477 HydrophobicContact CG1-CG2 4.44Å; I440-T477 HydrophobicContact CG2-CG2 3.96Å; I440-Y479 HydrophobicContact CB-CE1 4.43Å; I440-Y479 HydrophobicContact CG1-CD1 4.11Å; I440-Y479 HydrophobicContact CG1-CE1 3.47Å; I440-Y479 VanDerWaalsContact CG1-CE1 3.47Å
441F83.6Confident74.8Confident54 Ų5452.2 Ų52.224%0.23731%0.308CS..  trans-81.6113.1-179.6179.8-94.7000111.1I447 K478F441-I447 HydrophobicContact CE2-CD1 4.23Å; F441-I447 HydrophobicContact CE2-CG1 4.28Å; F441-K478 HydrophobicContact CB-CB 4.21Å; F441-K478 HydrophobicContact CB-CG 3.88Å; F441-K478 WeakPolarHBondContact CB-O 3.38Å; F441-K478 HydrophobicContact CD1-CD 3.85Å; F441-K478 HydrophobicContact CD1-CG 4.07Å; F441-K478 HydrophobicContact CE1-CD 4.34Å; F441-K478 HydrophobicContact CG-CD 4.3Å; F441-K478 HydrophobicContact CG-CG 4.14Å; F441-K478 PolarHBondContact N-O 2.85Å
442T73Confident73.2Confident83 Ų8357.7 Ų57.751%0.50934%0.337SS..  trans-105.619.2-17754.30000114.1I440 N446I440-T442 HydrophobicContact CG2-CG2 4.5Å; I440-T442 PolarHBondContact O-N 3.15Å; T442-N446 PolarHBondContact OG1-ND2 2.82Å
443G63.8Low71.5Confident23 Ų2356 Ų5624%0.23733%0.328CS..  trans107.3164.3177.800000114.7S445 N446G443-S445 VanDerWaalsContact C-N 3.31Å; G443-S445 PolarHBondContact O-N 3.43Å; G443-N446 PolarHBondContact O-N 2.83Å
444Q54.8Low69.6Low172 Ų17262.6 Ų62.680%0.80436%0.362SS*.G310 helixtrans-62.2-33-172.2-70.3-179.1-17.100113.9N446Q444-N446 PolarHBondContact O-N 2.94Å
445S48.4Very low67.8Low106 Ų10671.4 Ų71.474%0.74140%0.403SS*.G310 helixtrans-62.7-21.617946.30000114G443G443-S445 VanDerWaalsContact C-N 3.31Å; G443-S445 PolarHBondContact O-N 3.43Å
446N52.2Low66.7Low60 Ų6072.6 Ų72.632%0.32142%0.415SS..G310 helixtrans-100.5-5.8-174.1-84.9-14.7000115.1T442 G443 Q444 A448 S449 L450T442-N446 PolarHBondContact OG1-ND2 2.82Å; G443-N446 PolarHBondContact O-N 2.83Å; Q444-N446 PolarHBondContact O-N 2.94Å; N446-A448 VanDerWaalsContact C-N 3.28Å; N446-A448 PolarHBondContact O-N 2.9Å; N446-S449 WeakPolarHBondContact O-CA 3.29Å; N446-S449 WeakPolarHBondContact O-CB 3.26Å; N446-S449 PolarHBondContact O-N 3.3Å; N446-L450 HydrophobicContact CB-CD1 4.49Å; N446-L450 WeakPolarHBondContact O-CG 3.2Å; N446-L450 PolarHBondContact O-N 2.8Å
447I52.8Low66.2Low70 Ų7074.2 Ų74.236%0.35942%0.421SS..Hα-helixtrans-58.1-44.3-179.2-57.4175.3000110.5F441 S449 L450 C451 I480F441-I447 HydrophobicContact CE2-CD1 4.23Å; F441-I447 HydrophobicContact CE2-CG1 4.28Å; I447-S449 VanDerWaalsContact C-N 3.29Å; I447-S449 PolarHBondContact O-N 2.97Å; I447-L450 PolarHBondContact O-N 2.9Å; I447-C451 PolarHBondContact O-N 3.31Å; I447-C451 VanDerWaalsContact O-N 3.15Å; I447-C451 PolarHBondContact O-SG 3.45Å; I447-C451 VanDerWaalsContact O-SG 3.38Å; I447-I480 HydrophobicContact CG2-CD1 4.42Å
448A52.9Low66.1Low67 Ų6778.3 Ų78.355%0.55444%0.442SS*.Hα-helixtrans-68.9-21175.100000114.2N446 N452N446-A448 VanDerWaalsContact C-N 3.28Å; N446-A448 PolarHBondContact O-N 2.9Å; A448-N452 PolarHBondContact O-ND2 3.44Å
449S54.9Low66.1Low72 Ų7280.8 Ų80.850%0.50346%0.456SS..Hα-helixtrans-83.7-40.2175.2-166.30000111N446 I447 N452 S453N446-S449 WeakPolarHBondContact O-CA 3.29Å; N446-S449 WeakPolarHBondContact O-CB 3.26Å; N446-S449 PolarHBondContact O-N 3.3Å; I447-S449 VanDerWaalsContact C-N 3.29Å; I447-S449 PolarHBondContact O-N 2.97Å; S449-N452 PolarHBondContact O-N 2.9Å; S449-S453 PolarHBondContact O-N 2.82Å
450L54.8Low66.3Low22 Ų2281.7 Ų81.712%0.11546%0.46CS..Hα-helixtrans-65.9-42.1178.8-71.8167.5000112.1N446 I447 N452 S453 W457N446-L450 HydrophobicContact CB-CD1 4.49Å; N446-L450 WeakPolarHBondContact O-CG 3.2Å; N446-L450 PolarHBondContact O-N 2.8Å; I447-L450 PolarHBondContact O-N 2.9Å; L450-N452 PolarHBondContact O-N 2.7Å; L450-S453 PolarHBondContact O-N 2.68Å; L450-S453 VanDerWaalsContact O-N 3.14Å; L450-W457 HydrophobicContact CB-CZ2 4.23Å; L450-W457 PolarHBondContact O-NE1 2.89Å
451C50.9Low66.6Low83 Ų8381.4 Ų81.456%0.56146%0.464SS*.THydrogen-bonded Turntrans-70.4-14.9176.765.40000114I447I447-C451 PolarHBondContact O-N 3.31Å; I447-C451 VanDerWaalsContact O-N 3.15Å; I447-C451 PolarHBondContact O-SG 3.45Å; I447-C451 VanDerWaalsContact O-SG 3.38Å
452N52.6Low67.1Low140 Ų14084.2 Ų84.275%0.74948%0.481SS*.THydrogen-bonded Turntrans-92.2-6.5171.8-78.3-56.2000113.5A448 S449 L450A448-N452 PolarHBondContact O-ND2 3.44Å; S449-N452 PolarHBondContact O-N 2.9Å; L450-N452 PolarHBondContact O-N 2.7Å
453S56.7Low68.2Low40 Ų4081 Ų8128%0.2846%0.46SS..  trans-117.492.5-177.4-178.40000111.4S449 L450 E455 S456S449-S453 PolarHBondContact O-N 2.82Å; L450-S453 PolarHBondContact O-N 2.68Å; L450-S453 VanDerWaalsContact O-N 3.14Å; S453-E455 PolarHBondContact O-N 2.81Å; S453-S456 PolarHBondContact O-N 3.24Å; S453-S456 PolarHBondContact OG-OG 2.85Å
454L53.7Low69.5Low149 Ų14986.3 Ų86.378%0.7848%0.477SS*.G310 helixtrans-59.7-31.4179.1-101.178000113.2S456L454-S456 PolarHBondContact O-N 2.89Å
455E56.8Low71.3Confident192 Ų19283.7 Ų83.790%0.89747%0.465SS*.G310 helixtrans-71.7-9.7-177.7-59.6-172.6155.300113.5S453S453-E455 PolarHBondContact O-N 2.81Å
456S73.8Confident73.4Confident58 Ų5881 Ų8141%0.40644%0.442SS..G310 helixtrans-93.7-2.2-177.7-54.10000114.5S453 L454S453-S456 PolarHBondContact O-N 3.24Å; S453-S456 PolarHBondContact OG-OG 2.85Å; L454-S456 PolarHBondContact O-N 2.89Å
457W86.9Confident75.5Confident34 Ų3481.5 Ų81.513%0.12944%0.443CS..  trans-108.3131.8-177.6-67.183.7000112.3Q437 A439 L450 I459 I480 V482Q437-W457 HydrophobicContact CB-CD2 4.46Å; Q437-W457 HydrophobicContact CB-CE3 3.78Å; Q437-W457 HydrophobicContact CB-CZ3 4.35Å; A439-W457 HydrophobicContact CB-CD2 4.12Å; A439-W457 HydrophobicContact CB-CE3 3.98Å; A439-W457 HydrophobicContact CB-CZ3 4.27Å; L450-W457 HydrophobicContact CB-CZ2 4.23Å; L450-W457 PolarHBondContact O-NE1 2.89Å; W457-I459 HydrophobicContact CB-CG1 4.45Å; W457-I480 HydrophobicContact CH2-CD1 4.38Å; W457-I480 HydrophobicContact CH2-CG1 4.22Å; W457-I480 HydrophobicContact CH2-CG2 3.74Å; W457-I480 HydrophobicContact CZ3-CG2 4.02Å; W457-V482 HydrophobicContact CH2-CG2 3.95Å; W457-V482 HydrophobicContact CZ3-CG2 4.12Å
458M91.9Very high77.7Confident112 Ų11282.4 Ų82.455%0.55244%0.442SS*.EExtended strand (participates in β ladder)trans-79.1130.3164.2-64.1-65.6-72.900108.8Q437 Y438Q437-M458 CarbonylContact C-O 3.22Å; Q437-M458 WeakPolarHBondContact CA-O 3.12Å; Y438-M458 HydrophobicContact CD1-CB 3.83Å; Y438-M458 HydrophobicContact CD2-CB 4.01Å; Y438-M458 HydrophobicContact CD2-CG 4.42Å; Y438-M458 HydrophobicContact CE1-CB 3.42Å; Y438-M458 VanDerWaalsContact CE1-CB 3.42Å; Y438-M458 HydrophobicContact CE1-CG 4.44Å; Y438-M458 HydrophobicContact CE2-CB 3.61Å; Y438-M458 HydrophobicContact CE2-CG 3.83Å; Y438-M458 HydrophobicContact CG-CB 4.1Å; Y438-M458 PolarHBondContact N-O 3.28Å; Y438-M458 PolarHBondContact O-N 3.26Å
459I93.8Very high79.8Confident78 Ų7881.1 Ų81.140%0.443%0.427SS..EExtended strand (participates in β ladder)trans-120.9128.8-172.1-55.7177.1000110.4E435 Q437 W457E435-I459 VanDerWaalsContact CD-CG2 3.48Å; E435-I459 HydrophobicContact CG-CG2 3.54Å; Q437-I459 HydrophobicContact CG-CG1 4.3Å; Q437-I459 HydrophobicContact CG-CG2 4.5Å; W457-I459 HydrophobicContact CB-CG1 4.45Å
460V95.6Very high81.8Confident25 Ų2577.8 Ų77.815%0.15240%0.404CS..EExtended strand (participates in β ladder)trans-117.595.8174.2-174.70000108.9E435 L436 Y438 I463 Y468E435-V460 CarbonylContact C-O 3.58Å; E435-V460 WeakPolarHBondContact CA-O 3.36Å; L436-V460 HydrophobicContact CB-CB 4.34Å; L436-V460 PolarHBondContact N-O 3.42Å; L436-V460 PolarHBondContact O-N 2.99Å; Y438-V460 HydrophobicContact CE1-CG2 4.12Å; V460-I463 HydrophobicContact CB-CD1 4.22Å; V460-I463 HydrophobicContact CG1-CD1 3.88Å; V460-I463 HydrophobicContact CG1-CG1 4.02Å; V460-I463 WeakPolarHBondContact O-CD1 3.47Å; V460-Y468 HydrophobicContact CB-CE1 4.39Å; V460-Y468 HydrophobicContact CG1-CD1 4.29Å; V460-Y468 HydrophobicContact CG1-CD2 4.31Å; V460-Y468 HydrophobicContact CG1-CE1 3.79Å; V460-Y468 HydrophobicContact CG1-CE2 3.81Å; V460-Y468 HydrophobicContact CG2-CE1 4.03Å
461P95.6Very high83.8Confident70 Ų7082.8 Ų82.846%0.45543%0.427SS..EExtended strand (participates in β ladder)trans-85.3171.6-177.535.1-36.3000112.9I463P461-I463 VanDerWaalsContact C-N 3.3Å; P461-I463 PolarHBondContact O-N 3.06Å
462N93.1Very high85.8Confident113 Ų11382.1 Ų82.160%0.60443%0.433SS*.EExtended strand (participates in β ladder)trans63.621.4169.6-61.9-65000116.5Y434 K464Y434-N462 PolarHBondContact O-N 2.88Å; N462-K464 PolarHBondContact O-N 3.49Å
463I95.4Very high87.8Confident14 Ų1476.2 Ų76.27%0.07240%0.402CS..EExtended strand (participates in β ladder)trans-65.6134176.7-57.5164.6000109.2W423 S433 Y434 L436 V460 P461 Q465 Y468W423-I463 HydrophobicContact CH2-CD1 4.22Å; W423-I463 HydrophobicContact CH2-CG2 4.1Å; W423-I463 HydrophobicContact CZ2-CG2 4.02Å; S433-I463 CarbonylContact C-O 3.51Å; S433-I463 WeakPolarHBondContact CA-O 3.29Å; S433-I463 WeakPolarHBondContact CB-O 3.35Å; Y434-I463 PolarHBondContact N-O 2.92Å; Y434-I463 PolarHBondContact O-N 2.67Å; L436-I463 HydrophobicContact CB-CD1 3.6Å; V460-I463 HydrophobicContact CB-CD1 4.22Å; V460-I463 HydrophobicContact CG1-CD1 3.88Å; V460-I463 HydrophobicContact CG1-CG1 4.02Å; V460-I463 WeakPolarHBondContact O-CD1 3.47Å; P461-I463 VanDerWaalsContact C-N 3.3Å; P461-I463 PolarHBondContact O-N 3.06Å; I463-Q465 WeakPolarHBondContact CG2-O 3.43Å; I463-Y468 HydrophobicContact CD1-CD2 4.04Å; I463-Y468 HydrophobicContact CD1-CG 3.94Å; I463-Y468 HydrophobicContact CG1-CD2 4.04Å; I463-Y468 HydrophobicContact CG1-CG 4.45Å
464K92.1Very high89.5Confident135 Ų13578.7 Ų78.759%0.58741%0.409SS*.  trans-112.17.8-177.9-58-59.3-173.2-177.40114.2V432 N462V432-K464 WeakPolarHBondContact O-CD 3.23Å; V432-K464 PolarHBondContact O-NZ 2.83Å; N462-K464 PolarHBondContact O-N 3.49Å
465Q92.8Very high91.3Very high118 Ų11872.3 Ų72.355%0.55138%0.377SS*.SBendtrans-125.2155.1-177.8-56.5-178.625.400108.7W423 I463 H467W423-Q465 WeakPolarHBondContact CZ2-O 3.43Å; I463-Q465 WeakPolarHBondContact CG2-O 3.43Å; Q465-H467 PolarHBondContact O-N 3.04Å; Q465-H467 PolarHBondContact OE1-CE1 3.01Å
466N93.1Very high92.9Very high49 Ų4963.4 Ų63.426%0.26234%0.336SS..SBendtrans-7823.2178.2-61.1-9.8000113.5W423 E428 Y434W423-N466 PolarHBondContact N-O 2.8Å; W423-N466 WeakPolarHBondContact O-CB 3.44Å; E428-N466 PolarHBondContact OE1-ND2 2.77Å; Y434-N466 WeakPolarHBondContact CE2-OD1 3.13Å; Y434-N466 PolarHBondContact OH-OD1 2.93Å
467H96.1Very high93.7Very high71 Ų7161.1 Ų61.133%0.32932%0.32SS..EExtended strand (participates in β ladder)trans-157.6159.7175.573.2-68000111.1V421 H422 W423 Q465V421-H467 CarbonylContact O-C 3.58Å; V421-H467 WeakPolarHBondContact O-CA 3.45Å; V421-H467 VanDerWaalsContact O-CB 3.29Å; V421-H467 WeakPolarHBondContact O-CB 3.34Å; H422-H467 HydrophobicContact CB-CB 4.36Å; H422-H467 VanDerWaalsContact CE1-CB 3.5Å; H422-H467 WeakPolarHBondContact CE1-CB 3.47Å; H422-H467 AromaticContact CE1-CD2 3.65Å; H422-H467 AromaticContact CE1-CG 3.65Å; H422-H467 WeakPolarHBondContact ND1-CB 3.5Å; H422-H467 AromaticContact ND1-CG 3.93Å; H422-H467 AromaticContact NE2-CD2 3.98Å; W423-H467 VanDerWaalsContact CH2-C 3.47Å; Q465-H467 PolarHBondContact O-N 3.04Å; Q465-H467 PolarHBondContact OE1-CE1 3.01Å
468Y97.9Very high93.8Very high88 Ų8863.2 Ų63.235%0.34533%0.33SS..EExtended strand (participates in β ladder)trans-155.2138.1172.6-174.4-92.6000111.6S420 V421 L436 V460 I463 V470S420-Y468 WeakPolarHBondContact CA-O 3.4Å; V421-Y468 PolarHBondContact N-O 2.85Å; V421-Y468 PolarHBondContact O-N 2.94Å; L436-Y468 HydrophobicContact CD2-CD1 3.9Å; L436-Y468 HydrophobicContact CD2-CG 4.48Å; V460-Y468 HydrophobicContact CB-CE1 4.39Å; V460-Y468 HydrophobicContact CG1-CD1 4.29Å; V460-Y468 HydrophobicContact CG1-CD2 4.31Å; V460-Y468 HydrophobicContact CG1-CE1 3.79Å; V460-Y468 HydrophobicContact CG1-CE2 3.81Å; V460-Y468 HydrophobicContact CG2-CE1 4.03Å; I463-Y468 HydrophobicContact CD1-CD2 4.04Å; I463-Y468 HydrophobicContact CD1-CG 3.94Å; I463-Y468 HydrophobicContact CG1-CD2 4.04Å; I463-Y468 HydrophobicContact CG1-CG 4.45Å; Y468-V470 HydrophobicContact CD1-CG2 3.84Å; Y468-V470 HydrophobicContact CE1-CG2 3.98Å
469T97.9Very high93.8Very high40 Ų4058.3 Ų58.325%0.24531%0.305CS..EExtended strand (participates in β ladder)trans-97113.7173.9-52.90000110.7I419 S420 H471I419-T469 WeakPolarHBondContact O-CA 3.39Å; S420-T469 WeakPolarHBondContact CB-OG1 3.29Å; S420-T469 WeakPolarHBondContact OG-CG2 3.19Å; S420-T469 PolarHBondContact OG-OG1 3.28Å; T469-H471 PolarHBondContact O-CD2 3.15Å; T469-H471 VanDerWaalsContact O-CD2 3.23Å
470V97.3Very high93.7Very high3 Ų354.8 Ų54.82%0.01829%0.287CS..EExtended strand (participates in β ladder)trans-82138.8169.4-1760000108.9T418 I419 L436 Y438 Y468 L473 F481T418-V470 CarbonylContact C-O 3.17Å; T418-V470 WeakPolarHBondContact CA-O 3.1Å; T418-V470 WeakPolarHBondContact CB-O 3.13Å; I419-V470 PolarHBondContact N-O 2.9Å; I419-V470 PolarHBondContact O-N 3.15Å; L436-V470 HydrophobicContact CD2-CG2 3.62Å; Y438-V470 HydrophobicContact CD1-CG1 4.36Å; Y438-V470 HydrophobicContact CD1-CG2 4.16Å; Y438-V470 HydrophobicContact CD2-CG1 4.46Å; Y438-V470 HydrophobicContact CE1-CG1 3.7Å; Y438-V470 HydrophobicContact CE1-CG2 4.05Å; Y438-V470 HydrophobicContact CE2-CG1 3.83Å; Y468-V470 HydrophobicContact CD1-CG2 3.84Å; Y468-V470 HydrophobicContact CE1-CG2 3.98Å; V470-L473 HydrophobicContact CB-CD1 4.36Å; V470-L473 HydrophobicContact CG1-CD1 4.22Å; V470-L473 HydrophobicContact CG1-CD2 3.7Å; V470-L473 HydrophobicContact CG1-CG 4Å; V470-F481 HydrophobicContact CG2-CE1 4.08Å
471H96.3Very high93.7Very high127 Ų12753.6 Ų53.659%0.58828%0.28SS*.EExtended strand (participates in β ladder)trans-125156.6-176.9-65.4-90.5000111.3D417 T418 T469D417-H471 CarbonylContact O-C 3.52Å; T418-H471 HydrophobicContact CG2-CB 4.44Å; T418-H471 VanDerWaalsContact CG2-ND1 3.26Å; T418-H471 WeakPolarHBondContact CG2-ND1 3.36Å; T469-H471 PolarHBondContact O-CD2 3.15Å; T469-H471 VanDerWaalsContact O-CD2 3.23Å
472G93.4Very high93.6Very high68 Ų6850.9 Ų50.970%0.70126%0.262SS*.SBendtrans77.423.217800000113.8D417D417-G472 PolarHBondContact O-N 3.2Å
473L94Very high93.8Very high16 Ų1645.5 Ų45.58%0.08423%0.233CC..PPolyproline II helixtrans-72.4152.4175.1-61.5177.4000110.8D417 I419 Y438 V470 Y479 T501D417-L473 PolarHBondContact O-N 3.37Å; I419-L473 HydrophobicContact CB-CD1 3.84Å; I419-L473 HydrophobicContact CD1-CD1 3.78Å; I419-L473 HydrophobicContact CG1-CD1 3.64Å; Y438-L473 HydrophobicContact CD2-CD2 4.18Å; Y438-L473 HydrophobicContact CE2-CD2 3.68Å; V470-L473 HydrophobicContact CB-CD1 4.36Å; V470-L473 HydrophobicContact CG1-CD1 4.22Å; V470-L473 HydrophobicContact CG1-CD2 3.7Å; V470-L473 HydrophobicContact CG1-CG 4Å; L473-Y479 HydrophobicContact CB-CE2 3.98Å; L473-Y479 HydrophobicContact CD1-CD2 4.45Å; L473-Y479 HydrophobicContact CD1-CE2 4.33Å; L473-Y479 HydrophobicContact CD2-CD1 4.31Å; L473-Y479 HydrophobicContact CD2-CE1 3.83Å; L473-Y479 HydrophobicContact CD2-CE2 4.22Å; L473-Y479 HydrophobicContact CG-CE2 4.41Å; L473-T501 HydrophobicContact CB-CG2 3.75Å; L473-T501 HydrophobicContact CD1-CG2 3.99Å
474Q91.8Very high93.7Very high92 Ų9246.7 Ų46.743%0.4324%0.238SC..PPolyproline II helixtrans-67.9141.8168.6-63.9173.7-60.500109.1T477 Y479 T501Q474-T477 HydrophobicContact CB-CG2 4.44Å; Q474-T477 WeakPolarHBondContact CB-OG1 3.5Å; Q474-T477 WeakPolarHBondContact O-CB 3.32Å; Q474-Y479 WeakPolarHBondContact CB-OH 3.48Å; Q474-Y479 PolarHBondContact N-OH 3.04Å; Q474-T501 WeakPolarHBondContact O-CB 3.45Å; Q474-T501 WeakPolarHBondContact O-CG2 3.45Å; Q474-T501 PolarHBondContact O-OG1 2.73Å
475S92.8Very high93.8Very high16 Ų1640.3 Ų40.311%0.11221%0.21CC..THydrogen-bonded Turntrans-81.4157.9-179.949.60000112.6Y416 T477 T501 Q504Y416-S475 WeakPolarHBondContact O-CA 3.5Å; Y416-S475 WeakPolarHBondContact O-CB 3.41Å; S475-T477 PolarHBondContact O-N 2.91Å; S475-T477 PolarHBondContact O-OG1 2.81Å; S475-T501 WeakPolarHBondContact CA-OG1 3.41Å; S475-Q504 VanDerWaalsContact CB-OE1 3.26Å; S475-Q504 PolarHBondContact OG-OE1 3.14Å
476G90.2Very high93.8Very high4 Ų437 Ų374%0.04120%0.196CC..THydrogen-bonded Turntrans61.710.1-17600000115.6T501 N502 R560G476-T501 WeakPolarHBondContact CA-O 3.12Å; G476-T501 PolarHBondContact N-O 2.86Å; G476-T501 PolarHBondContact N-OG1 2.7Å; G476-N502 PolarHBondContact N-O 2.92Å; G476-R560 WeakPolarHBondContact CA-O 3.38Å; G476-R560 PolarHBondContact O-N 2.89Å
477T90.3Very high93.7Very high10 Ų1035.3 Ų35.36%0.06119%0.187CC..  trans-106.7138.5-165-58.40000110.9I440 Q474 S475 Y479 K500 T501I440-T477 HydrophobicContact CG1-CG2 4.44Å; I440-T477 HydrophobicContact CG2-CG2 3.96Å; Q474-T477 HydrophobicContact CB-CG2 4.44Å; Q474-T477 WeakPolarHBondContact CB-OG1 3.5Å; Q474-T477 WeakPolarHBondContact O-CB 3.32Å; S475-T477 PolarHBondContact O-N 2.91Å; S475-T477 PolarHBondContact O-OG1 2.81Å; T477-Y479 HydrophobicContact CG2-CD2 4.28Å; T477-Y479 HydrophobicContact CG2-CE2 3.66Å; T477-Y479 WeakPolarHBondContact O-CD2 3.46Å; T477-K500 WeakPolarHBondContact O-CA 3.36Å; T477-T501 PolarHBondContact N-OG1 2.98Å; T477-T501 PolarHBondContact O-N 3.23Å; T477-T501 PolarHBondContact O-OG1 2.79Å
478K89.3Confident93.1Very high78 Ų7840 Ų4034%0.33921%0.209SC..EExtended strand (participates in β ladder)trans-90.8137.6176-176.1165.5-90.6-167.70110.4F441 T498F441-K478 HydrophobicContact CB-CB 4.21Å; F441-K478 HydrophobicContact CB-CG 3.88Å; F441-K478 WeakPolarHBondContact CB-O 3.38Å; F441-K478 HydrophobicContact CD1-CD 3.85Å; F441-K478 HydrophobicContact CD1-CG 4.07Å; F441-K478 HydrophobicContact CE1-CD 4.34Å; F441-K478 HydrophobicContact CG-CD 4.3Å; F441-K478 HydrophobicContact CG-CG 4.14Å; F441-K478 PolarHBondContact N-O 2.85Å; K478-T498 HydrophobicContact CD-CG2 3.48Å; K478-T498 VanDerWaalsContact CD-CG2 3.48Å; K478-T498 HydrophobicContact CG-CG2 3.64Å
479Y91.3Very high92.3Very high9 Ų938.2 Ų38.24%0.03521%0.213CC..EExtended strand (participates in β ladder)trans-127.8144.5-176.5-72.3-87.3000110.6I419 Y438 A439 I440 L473 Q474 T477 F481 T498 L499 T501I419-Y479 HydrophobicContact CD1-CD2 4.11Å; Y438-Y479 HydrophobicContact CD2-CD1 4.32Å; A439-Y479 VanDerWaalsContact O-CA 3.32Å; A439-Y479 WeakPolarHBondContact O-CA 3.36Å; A439-Y479 WeakPolarHBondContact O-CD1 3.38Å; I440-Y479 HydrophobicContact CB-CE1 4.43Å; I440-Y479 HydrophobicContact CG1-CD1 4.11Å; I440-Y479 HydrophobicContact CG1-CE1 3.47Å; I440-Y479 VanDerWaalsContact CG1-CE1 3.47Å; L473-Y479 HydrophobicContact CB-CE2 3.98Å; L473-Y479 HydrophobicContact CD1-CD2 4.45Å; L473-Y479 HydrophobicContact CD1-CE2 4.33Å; L473-Y479 HydrophobicContact CD2-CD1 4.31Å; L473-Y479 HydrophobicContact CD2-CE1 3.83Å; L473-Y479 HydrophobicContact CD2-CE2 4.22Å; L473-Y479 HydrophobicContact CG-CE2 4.41Å; Q474-Y479 WeakPolarHBondContact CB-OH 3.48Å; Q474-Y479 PolarHBondContact N-OH 3.04Å; T477-Y479 HydrophobicContact CG2-CD2 4.28Å; T477-Y479 HydrophobicContact CG2-CE2 3.66Å; T477-Y479 WeakPolarHBondContact O-CD2 3.46Å; Y479-F481 VanDerWaalsContact CB-CE2 3.46Å; Y479-F481 HydrophobicContact CG-CE2 4.44Å; Y479-T498 WeakPolarHBondContact O-CA 3.45Å; Y479-L499 PolarHBondContact N-O 2.9Å; Y479-L499 PolarHBondContact O-N 2.94Å; Y479-L499 VanDerWaalsContact O-O 3.05Å; Y479-T501 HydrophobicContact CE2-CG2 4.17Å
480I91.8Very high91.8Very high4 Ų437.8 Ų37.82%0.02122%0.216CC..EExtended strand (participates in β ladder)trans-101.3134.7170.5-171.5168.5000108.8Y438 A439 I447 W457 P496 G497Y438-I480 VanDerWaalsContact CA-O 3.23Å; Y438-I480 WeakPolarHBondContact CA-O 3.43Å; A439-I480 HydrophobicContact CB-CG2 3.99Å; A439-I480 PolarHBondContact N-O 3.21Å; A439-I480 PolarHBondContact O-N 3.2Å; I447-I480 HydrophobicContact CG2-CD1 4.42Å; W457-I480 HydrophobicContact CH2-CD1 4.38Å; W457-I480 HydrophobicContact CH2-CG1 4.22Å; W457-I480 HydrophobicContact CH2-CG2 3.74Å; W457-I480 HydrophobicContact CZ3-CG2 4.02Å; I480-P496 HydrophobicContact CD1-CB 3.67Å; I480-P496 HydrophobicContact CD1-CG 4.47Å; I480-P496 HydrophobicContact CG1-CB 3.7Å; I480-G497 WeakPolarHBondContact CA-O 3.38Å
481F94.8Very high91.5Very high0 Ų040.4 Ų40.40%023%0.234CC..EExtended strand (participates in β ladder)trans-125.7136-176.7-71.3-86.7000110.7I407 I419 V421 L436 Q437 Y438 V470 Y479 P496 G497 L499I407-F481 HydrophobicContact CD1-CB 4.23Å; I407-F481 WeakPolarHBondContact CD1-O 3.27Å; I419-F481 HydrophobicContact CB-CZ 4.09Å; I419-F481 HydrophobicContact CD1-CE2 3.85Å; I419-F481 HydrophobicContact CD1-CZ 3.98Å; I419-F481 HydrophobicContact CG2-CE2 4.06Å; I419-F481 HydrophobicContact CG2-CZ 3.96Å; V421-F481 HydrophobicContact CG2-CD1 3.55Å; V421-F481 HydrophobicContact CG2-CD2 4.42Å; V421-F481 HydrophobicContact CG2-CE1 3.66Å; V421-F481 HydrophobicContact CG2-CE2 4.5Å; V421-F481 HydrophobicContact CG2-CG 3.96Å; V421-F481 HydrophobicContact CG2-CZ 4.15Å; L436-F481 HydrophobicContact CD1-CD1 4.07Å; L436-F481 HydrophobicContact CD2-CD1 4.28Å; L436-F481 HydrophobicContact CD2-CE1 4.46Å; L436-F481 HydrophobicContact CG-CD1 4.34Å; Q437-F481 WeakPolarHBondContact O-CA 3.46Å; Y438-F481 VanDerWaalsContact CB-CE1 3.41Å; Y438-F481 HydrophobicContact CD1-CE1 4.39Å; Y438-F481 HydrophobicContact CD2-CE1 4.43Å; Y438-F481 HydrophobicContact CG-CD1 4.29Å; Y438-F481 AromaticContact CG-CE1 3.87Å; Y438-F481 HydrophobicContact CG-CE1 3.87Å; V470-F481 HydrophobicContact CG2-CE1 4.08Å; Y479-F481 VanDerWaalsContact CB-CE2 3.46Å; Y479-F481 HydrophobicContact CG-CE2 4.44Å; F481-P496 CarbonylContact O-C 3.55Å; F481-P496 WeakPolarHBondContact O-CA 3.49Å; F481-G497 PolarHBondContact N-O 3.24Å; F481-G497 PolarHBondContact O-N 3.05Å; F481-L499 HydrophobicContact CD2-CB 3.98Å; F481-L499 HydrophobicContact CD2-CD1 3.99Å; F481-L499 HydrophobicContact CD2-CG 4.18Å; F481-L499 HydrophobicContact CE2-CB 3.83Å; F481-L499 HydrophobicContact CE2-CD1 4.21Å; F481-L499 HydrophobicContact CE2-CG 4.45Å
482V95Very high91.3Very high13 Ų1340.8 Ų40.88%0.07923%0.231CC..EExtended strand (participates in β ladder)trans-131126.6173.5177.80000108.4Q437 W457 P496Q437-V482 PolarHBondContact N-O 2.8Å; Q437-V482 PolarHBondContact O-N 3.39Å; W457-V482 HydrophobicContact CH2-CG2 3.95Å; W457-V482 HydrophobicContact CZ3-CG2 4.12Å; V482-P496 HydrophobicContact CG2-CB 3.99Å; V482-P496 HydrophobicContact CG2-CG 4.23Å
483V96.2Very high91.3Very high0 Ų040.3 Ų40.30%022%0.217CC..EExtended strand (participates in β ladder)trans-100128.9173.9-179.40000108.2P405 I407 W423 Y434 E435 L436 S493 S494P405-V483 HydrophobicContact CB-CG1 4.18Å; P405-V483 HydrophobicContact CG-CB 3.98Å; P405-V483 HydrophobicContact CG-CG1 3.73Å; P405-V483 WeakPolarHBondContact CG-O 3.33Å; I407-V483 HydrophobicContact CD1-CG2 4.05Å; I407-V483 HydrophobicContact CG1-CG2 3.85Å; W423-V483 HydrophobicContact CB-CG2 4.44Å; W423-V483 HydrophobicContact CD2-CB 4.39Å; W423-V483 HydrophobicContact CD2-CG1 3.81Å; W423-V483 HydrophobicContact CD2-CG2 3.74Å; W423-V483 HydrophobicContact CE3-CG1 4.37Å; W423-V483 HydrophobicContact CE3-CG2 3.57Å; W423-V483 HydrophobicContact CG-CG1 4.02Å; W423-V483 HydrophobicContact CG-CG2 4.16Å; W423-V483 HydrophobicContact CZ2-CG1 4.12Å; W423-V483 HydrophobicContact CZ3-CG2 4.03Å; Y434-V483 HydrophobicContact CD1-CG1 3.83Å; Y434-V483 HydrophobicContact CG-CG1 4.26Å; E435-V483 CarbonylContact O-C 3.31Å; L436-V483 HydrophobicContact CD1-CG2 3.67Å; V483-S493 CarbonylContact O-C 3.49Å; V483-S493 WeakPolarHBondContact O-CA 3.33Å; V483-S494 PolarHBondContact N-OG 2.94Å; V483-S494 PolarHBondContact O-N 3.2Å
484K94.4Very high91.3Very high40 Ų4040 Ų4017%0.17422%0.216CC..EExtended strand (participates in β ladder)trans-102.8127.4168.1-67.5172.8-167.2159.60110.2Y434 E435 Q437 I486 R492Y434-K484 CarbonylContact C-O 3.56Å; Y434-K484 WeakPolarHBondContact CA-O 3.43Å; E435-K484 HydrophobicContact CB-CB 4.33Å; E435-K484 PolarHBondContact N-O 2.86Å; E435-K484 PolarHBondContact O-N 3.41Å; E435-K484 WeakPolarHBondContact OE1-CD 3.34Å; E435-K484 IonicContact OE1-NZ 2.74Å; E435-K484 PolarHBondContact OE1-NZ 3.5Å; Q437-K484 VanDerWaalsContact OE1-CE 3.25Å; K484-I486 HydrophobicContact CB-CG1 4.28Å; K484-R492 CarbonylContact C-O 3.59Å; K484-R492 VanDerWaalsContact CA-O 3.24Å; K484-R492 WeakPolarHBondContact CA-O 3.41Å
485A94.6Very high91.3Very high0 Ų043.5 Ų43.50%023%0.232CC..EExtended strand (participates in β ladder)trans-84.1133.9162.800000108.9P402 P405 V431 Y434 S491 R492P402-A485 HydrophobicContact CB-CB 3.94Å; P402-A485 HydrophobicContact CG-CB 4.12Å; P405-A485 HydrophobicContact CG-CB 4.06Å; V431-A485 HydrophobicContact CG1-CB 4.3Å; V431-A485 HydrophobicContact CG2-CB 4.08Å; Y434-A485 HydrophobicContact CD1-CB 4.01Å; Y434-A485 HydrophobicContact CE1-CB 3.94Å; A485-S491 WeakPolarHBondContact O-CA 3.47Å; A485-S491 WeakPolarHBondContact O-CB 3.39Å; A485-R492 PolarHBondContact N-O 3.18Å; A485-R492 PolarHBondContact O-N 2.6Å
486I92.3Very high91.2Very high50 Ų5045.5 Ų45.526%0.25625%0.245SC..EExtended strand (participates in β ladder)trans-130.9134-172.8-49178.9000110.1V432 S433 E435 K484V432-I486 PolarHBondContact N-O 3.41Å; S433-I486 PolarHBondContact N-O 3.13Å; S433-I486 WeakPolarHBondContact O-CA 3.34Å; S433-I486 WeakPolarHBondContact O-CB 3.45Å; S433-I486 PolarHBondContact O-N 3.12Å; E435-I486 HydrophobicContact CB-CD1 3.79Å; K484-I486 HydrophobicContact CB-CG1 4.28Å
487N89.5Confident91.2Very high13 Ų1345.5 Ų45.57%0.0725%0.245CC..EExtended strand (participates in β ladder)trans-140.3-169.8168.577.110.4000111.6T400 P402 T430 V432 A489 G490T400-N487 PolarHBondContact O-ND2 3.44Å; T400-N487 PolarHBondContact O-OD1 2.84Å; P402-N487 WeakPolarHBondContact CD-ND2 3.45Å; P402-N487 HydrophobicContact CG-CB 3.99Å; T430-N487 WeakPolarHBondContact O-CB 3.43Å; T430-N487 PolarHBondContact O-ND2 2.93Å; V432-N487 HydrophobicContact CG2-CB 3.97Å; N487-A489 PolarHBondContact O-N 2.95Å; N487-A489 WeakPolarHBondContact OD1-CB 3.45Å; N487-A489 PolarHBondContact OD1-N 2.91Å; N487-G490 PolarHBondContact N-O 2.86Å; N487-G490 PolarHBondContact O-N 3.03Å; N487-G490 PolarHBondContact OD1-N 2.9Å
488Q83.9Confident91.3Very high168 Ų16847.4 Ų47.479%0.78526%0.257SS*.THydrogen-bonded Turntrans-67.6-20.1-176.8-55.9-171.832.800114.4L399L399-Q488 HydrophobicContact CD2-CB 3.9Å
489A81.1Confident91.4Very high52 Ų5244.8 Ų44.843%0.4325%0.246SC..THydrogen-bonded Turntrans-94.6-7179.900000113.6L399 N487L399-A489 HydrophobicContact CB-CB 4.29Å; L399-A489 HydrophobicContact CD2-CB 4.09Å; L399-A489 HydrophobicContact CG-CB 3.89Å; L399-A489 WeakPolarHBondContact O-CB 3.19Å; N487-A489 PolarHBondContact O-N 2.95Å; N487-A489 WeakPolarHBondContact OD1-CB 3.45Å; N487-A489 PolarHBondContact OD1-N 2.91Å
490G87.4Confident91.4Very high31 Ų3146.1 Ų46.132%0.3225%0.252SS..EExtended strand (participates in β ladder)trans137.6-148.617500000112.7N487N487-G490 PolarHBondContact N-O 2.86Å; N487-G490 PolarHBondContact O-N 3.03Å; N487-G490 PolarHBondContact OD1-N 2.9Å
491S91.4Very high91.5Very high57 Ų5745.9 Ų45.940%0.39925%0.251SS..EExtended strand (participates in β ladder)trans-143.3162.2-177.660.30000113.8A485A485-S491 WeakPolarHBondContact O-CA 3.47Å; A485-S491 WeakPolarHBondContact O-CB 3.39Å
492R91.6Very high91.4Very high135 Ų13547.9 Ų47.951%0.50926%0.262SS..EExtended strand (participates in β ladder)trans-133.1137164.9-69.8-63.2-168-92.7-7.1109.5A401 P402 A404 K484 A485A401-R492 HydrophobicContact CB-CG 4.46Å; P402-R492 WeakPolarHBondContact O-CB 3.4Å; P402-R492 WeakPolarHBondContact O-CG 3.15Å; A404-R492 HydrophobicContact CB-CB 4.26Å; K484-R492 CarbonylContact C-O 3.59Å; K484-R492 VanDerWaalsContact CA-O 3.24Å; K484-R492 WeakPolarHBondContact CA-O 3.41Å; A485-R492 PolarHBondContact N-O 3.18Å; A485-R492 PolarHBondContact O-N 2.6Å
493S93.3Very high91.3Very high59 Ų5947.4 Ų47.441%0.41326%0.259SS..EExtended strand (participates in β ladder)trans-81.1151.5169.1-59.60000111A404 V483A404-S493 VanDerWaalsContact CB-O 3.25Å; A404-S493 WeakPolarHBondContact CB-O 3.27Å; V483-S493 CarbonylContact O-C 3.49Å; V483-S493 WeakPolarHBondContact O-CA 3.33Å
494S94.8Very high91.1Very high8 Ų849.9 Ų49.96%0.05627%0.271CS..PPolyproline II helixtrans-66.6164.3158.871.40000110.9P405 V483P405-S494 WeakPolarHBondContact O-CA 3.48Å; P405-S494 WeakPolarHBondContact O-CB 3.45Å; V483-S494 PolarHBondContact N-OG 2.94Å; V483-S494 PolarHBondContact O-N 3.2Å
495E91.8Very high91.1Very high166 Ų16650.2 Ų50.278%0.77628%0.277SS*.PPolyproline II helixtrans-60.9152.8153.5-68.1-57.3144.200110.3G497E495-G497 PolarHBondContact O-N 3.04Å
496P90.8Very high91.2Very high58 Ų5850.4 Ų50.438%0.37728%0.278SS..  trans-76.3114.8-176.7-14.130.3000112.5I480 F481 V482I480-P496 HydrophobicContact CD1-CB 3.67Å; I480-P496 HydrophobicContact CD1-CG 4.47Å; I480-P496 HydrophobicContact CG1-CB 3.7Å; F481-P496 CarbonylContact O-C 3.55Å; F481-P496 WeakPolarHBondContact O-CA 3.49Å; V482-P496 HydrophobicContact CG2-CB 3.99Å; V482-P496 HydrophobicContact CG2-CG 4.23Å
497G90.7Very high91.4Very high5 Ų552.5 Ų52.55%0.05229%0.285CS..EExtended strand (participates in β ladder)trans-78.7147.3171.300000111.3E409 I480 F481 E495E409-G497 VanDerWaalsContact OE1-CA 3.29Å; E409-G497 WeakPolarHBondContact OE1-CA 3.19Å; I480-G497 WeakPolarHBondContact CA-O 3.38Å; F481-G497 PolarHBondContact N-O 3.24Å; F481-G497 PolarHBondContact O-N 3.05Å; E495-G497 PolarHBondContact O-N 3.04Å
498T91.1Very high91.8Very high50 Ų5052 Ų5231%0.30728%0.282SS..EExtended strand (participates in β ladder)trans-124.195.1-175.2-59.80000111.2E409 K478 Y479E409-T498 PolarHBondContact OE1-N 3Å; K478-T498 HydrophobicContact CD-CG2 3.48Å; K478-T498 VanDerWaalsContact CD-CG2 3.48Å; K478-T498 HydrophobicContact CG-CG2 3.64Å; Y479-T498 WeakPolarHBondContact O-CA 3.45Å
499L92Very high92.3Very high22 Ų2245.6 Ų45.612%0.11525%0.253CS..EExtended strand (participates in β ladder)trans-107.7166.5-177.1-56.7171.1000110.6E409 C412 I419 V421 Y479 F481E409-L499 HydrophobicContact CB-CD2 4.27Å; E409-L499 HydrophobicContact CG-CD2 4.15Å; C412-L499 HydrophobicContact CB-CD1 3.77Å; C412-L499 HydrophobicContact CB-CD2 3.82Å; C412-L499 HydrophobicContact CB-CG 4.47Å; I419-L499 HydrophobicContact CD1-CB 4.08Å; I419-L499 HydrophobicContact CG2-CB 4.05Å; I419-L499 HydrophobicContact CG2-CD1 3.63Å; I419-L499 HydrophobicContact CG2-CG 4.49Å; V421-L499 HydrophobicContact CG1-CD1 4.32Å; V421-L499 HydrophobicContact CG2-CD1 4.05Å; Y479-L499 PolarHBondContact N-O 2.9Å; Y479-L499 PolarHBondContact O-N 2.94Å; Y479-L499 VanDerWaalsContact O-O 3.05Å; F481-L499 HydrophobicContact CD2-CB 3.98Å; F481-L499 HydrophobicContact CD2-CD1 3.99Å; F481-L499 HydrophobicContact CD2-CG 4.18Å; F481-L499 HydrophobicContact CE2-CB 3.83Å; F481-L499 HydrophobicContact CE2-CD1 4.21Å; F481-L499 HydrophobicContact CE2-CG 4.45Å
500K90.8Very high92.8Very high37 Ų3745.9 Ų45.916%0.16125%0.251CS..EExtended strand (participates in β ladder)trans-144.9140.7-171.3177.6-178.2168-177.10110.9A414 T477 E681A414-K500 WeakPolarHBondContact CB-O 3.42Å; T477-K500 WeakPolarHBondContact O-CA 3.36Å; K500-E681 IonicContact NZ-OE1 2.72Å; K500-E681 PolarHBondContact NZ-OE1 2.68Å
501T93.4Very high93Very high0 Ų051.4 Ų51.40%027%0.266CS..PPolyproline II helixtrans-78.6144.1171.747.70000111.5S415 Y416 I419 L473 Q474 S475 G476 T477 Y479S415-T501 CarbonylContact O-C 3.52Å; S415-T501 WeakPolarHBondContact O-CA 3.4Å; Y416-T501 WeakPolarHBondContact O-CB 3.1Å; I419-T501 HydrophobicContact CD1-CG2 3.99Å; I419-T501 HydrophobicContact CG1-CG2 3.99Å; L473-T501 HydrophobicContact CB-CG2 3.75Å; L473-T501 HydrophobicContact CD1-CG2 3.99Å; Q474-T501 WeakPolarHBondContact O-CB 3.45Å; Q474-T501 WeakPolarHBondContact O-CG2 3.45Å; Q474-T501 PolarHBondContact O-OG1 2.73Å; S475-T501 WeakPolarHBondContact CA-OG1 3.41Å; G476-T501 WeakPolarHBondContact CA-O 3.12Å; G476-T501 PolarHBondContact N-O 2.86Å; G476-T501 PolarHBondContact N-OG1 2.7Å; T477-T501 PolarHBondContact N-OG1 2.98Å; T477-T501 PolarHBondContact O-N 3.23Å; T477-T501 PolarHBondContact O-OG1 2.79Å; Y479-T501 HydrophobicContact CE2-CG2 4.17Å
502N92.5Very high93Very high42 Ų4248.7 Ų48.723%0.22525%0.247CC..PPolyproline II helixtrans-67.8165.9175.1-67.9-25.1000111.4A414 S415 Y416 G476A414-N502 PolarHBondContact O-ND2 3.35Å; S415-N502 PolarHBondContact O-N 3.43Å; Y416-N502 WeakPolarHBondContact CA-O 3.35Å; G476-N502 PolarHBondContact N-O 2.92Å
503S93.4Very high93Very high3 Ų342.4 Ų42.42%0.02122%0.224CC..PPolyproline II helixtrans-57.1140.3175.6-460000111.4P505 Y562 G673 L674S503-P505 WeakPolarHBondContact O-CD 3.46Å; S503-Y562 WeakPolarHBondContact CB-O 3.43Å; S503-Y562 PolarHBondContact OG-N 3.38Å; S503-Y562 PolarHBondContact OG-O 2.84Å; S503-G673 WeakPolarHBondContact O-CA 3.02Å; S503-L674 VanDerWaalsContact CB-O 3.28Å; S503-L674 WeakPolarHBondContact CB-O 3.45Å; S503-L674 PolarHBondContact N-O 2.97Å; S503-L674 PolarHBondContact OG-O 3.38Å
504Q92.4Very high92.9Very high51 Ų5139.7 Ų39.724%0.23821%0.205CC..PPolyproline II helixtrans-53.9120.9172.2-167.663.139.900111.4Y416 S475 V554 H561Y416-Q504 VanDerWaalsContact CD2-NE2 3.27Å; Y416-Q504 VanDerWaalsContact CD2-OE1 3.32Å; S475-Q504 VanDerWaalsContact CB-OE1 3.26Å; S475-Q504 PolarHBondContact OG-OE1 3.14Å; Q504-V554 HydrophobicContact CB-CG1 4.36Å; Q504-V554 HydrophobicContact CG-CG1 3.64Å; Q504-V554 HydrophobicContact CG-CG2 4.43Å; Q504-H561 PolarHBondContact N-ND1 2.91Å; Q504-H561 VanDerWaalsContact N-ND1 3.19Å
505P94.9Very high92.6Very high47 Ų4744.4 Ų44.431%0.30522%0.224SC..PPolyproline II helixtrans-71.1138.1174.928.8-34.5000110.4Y416 S503Y416-P505 HydrophobicContact CD1-CG 3.62Å; Y416-P505 HydrophobicContact CD2-CG 4.43Å; Y416-P505 HydrophobicContact CE1-CG 3.92Å; Y416-P505 HydrophobicContact CG-CG 3.94Å; S503-P505 WeakPolarHBondContact O-CD 3.46Å
506F96.3Very high92.4Very high5 Ų540.4 Ų40.42%0.02220%0.204CC..  trans-138.9164.7179.372-92.5000111.9V554 W563 P659 F661 I670 T672F506-V554 HydrophobicContact CB-CB 3.71Å; F506-V554 HydrophobicContact CB-CG2 3.62Å; F506-W563 HydrophobicContact CE1-CB 3.78Å; F506-W563 AromaticContact CE1-CD2 3.81Å; F506-W563 HydrophobicContact CE1-CD2 3.81Å; F506-W563 HydrophobicContact CE1-CE3 4.19Å; F506-W563 AromaticContact CE1-CG 3.64Å; F506-W563 HydrophobicContact CE1-CG 3.64Å; F506-W563 HydrophobicContact CZ-CB 4.12Å; F506-W563 AromaticContact CZ-CD1 3.74Å; F506-W563 HydrophobicContact CZ-CD2 4.05Å; F506-W563 AromaticContact CZ-CG 3.7Å; F506-W563 HydrophobicContact CZ-CG 3.7Å; F506-P659 HydrophobicContact CD1-CG 3.93Å; F506-P659 HydrophobicContact CD2-CB 4.32Å; F506-P659 HydrophobicContact CD2-CG 4.12Å; F506-P659 HydrophobicContact CE1-CB 4.13Å; F506-P659 HydrophobicContact CE1-CG 3.56Å; F506-P659 HydrophobicContact CE2-CB 3.62Å; F506-P659 HydrophobicContact CE2-CG 3.78Å; F506-P659 HydrophobicContact CG-CG 4.21Å; F506-P659 HydrophobicContact CZ-CB 3.51Å; F506-P659 HydrophobicContact CZ-CG 3.48Å; F506-P659 VanDerWaalsContact CZ-CG 3.48Å; F506-F661 AromaticContact CE2-CE2 3.94Å; F506-F661 HydrophobicContact CE2-CE2 3.94Å; F506-F661 AromaticContact CE2-CZ 4Å; F506-F661 HydrophobicContact CE2-CZ 4Å; F506-F661 HydrophobicContact CZ-CE2 4.46Å; F506-F661 HydrophobicContact CZ-CZ 4.1Å; F506-I670 HydrophobicContact CD2-CD1 3.92Å; F506-I670 HydrophobicContact CE2-CD1 3.53Å; F506-I670 HydrophobicContact CZ-CD1 4.34Å; F506-T672 HydrophobicContact CD1-CG2 3.59Å; F506-T672 HydrophobicContact CD2-CG2 3.93Å; F506-T672 HydrophobicContact CE1-CG2 3.35Å; F506-T672 HydrophobicContact CE2-CG2 3.7Å; F506-T672 HydrophobicContact CG-CG2 3.87Å; F506-T672 HydrophobicContact CZ-CG2 3.4Å; F506-T672 PolarHBondContact N-OG1 2.71Å; F506-T672 VanDerWaalsContact N-OG1 3.14Å; F506-T672 WeakPolarHBondContact O-CG2 3.5Å; F506-T672 PolarHBondContact O-OG1 3.44Å
507K97.3Very high92.5Very high94 Ų9438.4 Ų38.441%0.40919%0.19SC..  trans-132159.3178.6-65.5-172.8170.1-146.60109.8D522 N523 L524 G552 N553K507-D522 WeakPolarHBondContact CD-O 3.27Å; K507-D522 PolarHBondContact NZ-O 2.79Å; K507-N523 HydrophobicContact CB-CB 3.91Å; K507-N523 HydrophobicContact CD-CB 4.28Å; K507-L524 HydrophobicContact CG-CD2 4.12Å; K507-G552 CarbonylContact O-C 3.56Å; K507-G552 VanDerWaalsContact O-CA 3.29Å; K507-G552 WeakPolarHBondContact O-CA 3.44Å; K507-N553 PolarHBondContact N-OD1 2.59Å; K507-N553 PolarHBondContact O-N 2.7Å; K507-N553 PolarHBondContact O-OD1 2.89Å
508L97Very high92.5Very high1 Ų142.7 Ų42.71%0.00521%0.207CC..BIsolated β-bridgetrans-71.1132175.8-57.5170.9000109.8P510 V519 N523 V526 V550 F661 I670L508-P510 VanDerWaalsContact O-CD 3.27Å; L508-P510 WeakPolarHBondContact O-CD 3.36Å; L508-V519 HydrophobicContact CB-CG1 4.04Å; L508-V519 HydrophobicContact CD1-CG1 4.48Å; L508-N523 PolarHBondContact N-O 3.14Å; L508-N523 WeakPolarHBondContact O-CB 3.15Å; L508-V526 HydrophobicContact CD1-CB 3.81Å; L508-V526 HydrophobicContact CD1-CG1 3.79Å; L508-V550 HydrophobicContact CB-CG2 4.15Å; L508-V550 HydrophobicContact CD2-CG1 4.21Å; L508-F661 HydrophobicContact CD2-CD2 3.52Å; L508-F661 HydrophobicContact CD2-CE2 3.75Å; L508-F661 HydrophobicContact CD2-CG 4.3Å; L508-I670 HydrophobicContact CD2-CD1 3.82Å; L508-I670 HydrophobicContact CD2-CG1 4.48Å; L508-I670 HydrophobicContact CD2-CG2 4.47Å; L508-I670 HydrophobicContact CG-CD1 3.73Å; L508-I670 HydrophobicContact CG-CG1 4.27Å
509D94.4Very high92.7Very high34 Ų3441.6 Ų41.618%0.18220%0.201CC..  trans-85.2113.7178.3168.241.9000112.3K511 S512 A513 V551 N553D509-K511 PolarHBondContact O-N 3.02Å; D509-K511 WeakPolarHBondContact OD1-CB 3.34Å; D509-K511 WeakPolarHBondContact OD1-CG 3.17Å; D509-K511 PolarHBondContact OD1-N 3.48Å; D509-K511 WeakPolarHBondContact OD2-CB 3.14Å; D509-S512 PolarHBondContact O-N 2.91Å; D509-S512 PolarHBondContact O-OG 3.26Å; D509-S512 VanDerWaalsContact OD2-CB 3.24Å; D509-S512 WeakPolarHBondContact OD2-CB 3.4Å; D509-S512 PolarHBondContact OD2-N 3.07Å; D509-A513 PolarHBondContact O-N 2.8Å; D509-V551 PolarHBondContact N-O 2.87Å; D509-N553 HydrophobicContact CB-CB 4.31Å
510P92.5Very high92.8Very high58 Ų5842.1 Ų42.138%0.37721%0.206SC..THydrogen-bonded Turntrans-70.9-12.6178.8-17.133.6000114.4L508 V519 N523 R541L508-P510 VanDerWaalsContact O-CD 3.27Å; L508-P510 WeakPolarHBondContact O-CD 3.36Å; P510-V519 HydrophobicContact CG-CB 4.37Å; P510-V519 HydrophobicContact CG-CG1 4.27Å; P510-N523 VanDerWaalsContact CG-OD1 3.26Å; P510-N523 WeakPolarHBondContact CG-OD1 3.26Å; P510-R541 PolarHBondContact O-NH1 2.78Å
511K90.3Very high92.9Very high148 Ų14850 Ų5064%0.64324%0.243SC*.THydrogen-bonded Turntrans-74.9-36.8174.7-57.3172.9-179.4175.30111D509 S538D509-K511 PolarHBondContact O-N 3.02Å; D509-K511 WeakPolarHBondContact OD1-CB 3.34Å; D509-K511 WeakPolarHBondContact OD1-CG 3.17Å; D509-K511 PolarHBondContact OD1-N 3.48Å; D509-K511 WeakPolarHBondContact OD2-CB 3.14Å; K511-S538 PolarHBondContact O-OG 3.48Å
512S91.4Very high92.9Very high0 Ų053.6 Ų53.60%026%0.262CS..THydrogen-bonded Turntrans-75.4-35.2174.177.30000113.9D509 H514 D540 R541 F542 V551D509-S512 PolarHBondContact O-N 2.91Å; D509-S512 PolarHBondContact O-OG 3.26Å; D509-S512 VanDerWaalsContact OD2-CB 3.24Å; D509-S512 WeakPolarHBondContact OD2-CB 3.4Å; D509-S512 PolarHBondContact OD2-N 3.07Å; S512-H514 PolarHBondContact O-N 2.91Å; S512-D540 WeakPolarHBondContact CA-O 3.28Å; S512-R541 CarbonylContact O-C 3.57Å; S512-R541 WeakPolarHBondContact O-CA 3.23Å; S512-R541 WeakPolarHBondContact O-CG 3.27Å; S512-F542 WeakPolarHBondContact O-CD2 3.33Å; S512-F542 PolarHBondContact O-N 3.11Å; S512-V551 WeakPolarHBondContact OG-CG2 3.46Å; S512-V551 PolarHBondContact OG-N 3.01Å; S512-V551 VanDerWaalsContact OG-N 3.16Å
513A91.8Very high93.1Very high3 Ų353.9 Ų53.93%0.02526%0.264CS..SBendtrans-53.2128.5-169.700000113.6D509 L517 V519 R541 V550D509-A513 PolarHBondContact O-N 2.8Å; A513-L517 HydrophobicContact CB-CB 4.48Å; A513-L517 HydrophobicContact CB-CD1 4.43Å; A513-V519 HydrophobicContact CB-CG2 3.95Å; A513-R541 WeakPolarHBondContact O-CD 3.23Å; A513-R541 WeakPolarHBondContact O-CG 3.46Å; A513-R541 PolarHBondContact O-NH1 3.2Å; A513-V550 HydrophobicContact CB-CB 4.08Å; A513-V550 HydrophobicContact CB-CG2 3.8Å
514H91.4Very high93.3Very high2 Ų256.1 Ų56.11%0.00928%0.275CS..  trans-54.2146.1177172-96.1000112.2S512 K516 L517 F542 S544 Y548 G549S512-H514 PolarHBondContact O-N 2.91Å; H514-K516 PolarHBondContact CE1-N 3.01Å; H514-K516 PolarHBondContact ND1-N 3.14Å; H514-K516 VanDerWaalsContact ND1-N 3.12Å; H514-K516 PolarHBondContact O-N 3.22Å; H514-L517 HydrophobicContact CB-CD1 4.05Å; H514-L517 HydrophobicContact CB-CG 4.18Å; H514-L517 WeakPolarHBondContact O-CB 3.37Å; H514-L517 PolarHBondContact O-N 3.3Å; H514-F542 WeakPolarHBondContact CA-O 3.15Å; H514-F542 HydrophobicContact CB-CB 3.82Å; H514-F542 PolarHBondContact CD2-O 2.85Å; H514-F542 VanDerWaalsContact CD2-O 3.24Å; H514-S544 PolarHBondContact NE2-O 3.09Å; H514-Y548 AromaticContact CE1-CD1 3.26Å; H514-Y548 WeakPolarHBondContact CE1-CD1 3.47Å; H514-Y548 AromaticContact CE1-CE1 3.5Å; H514-Y548 VanDerWaalsContact CE1-CE1 3.5Å; H514-Y548 WeakPolarHBondContact CE1-CE1 3.41Å; H514-Y548 AromaticContact CG-CD1 3.87Å; H514-Y548 AromaticContact ND1-CD1 3.26Å; H514-Y548 VanDerWaalsContact ND1-CD1 3.26Å; H514-Y548 WeakPolarHBondContact ND1-CD1 3.38Å; H514-Y548 AromaticContact ND1-CE1 3.97Å; H514-Y548 AromaticContact NE2-CD1 3.89Å; H514-G549 PolarHBondContact N-O 3.02Å
515K87.6Confident93.4Very high106 Ų10655.1 Ų55.146%0.46127%0.273SS..THydrogen-bonded Turntrans-60.2-9.9-173.167.9-177.5176.1-172.30117.2
516K89.3Confident93.4Very high83 Ų8352.9 Ų52.936%0.36126%0.259SS..THydrogen-bonded Turntrans-109.828.4172.2-59.6-179.3-175.3179.10112.1H514 R528 D529 Y548H514-K516 PolarHBondContact CE1-N 3.01Å; H514-K516 PolarHBondContact ND1-N 3.14Å; H514-K516 VanDerWaalsContact ND1-N 3.12Å; H514-K516 PolarHBondContact O-N 3.22Å; K516-R528 VanDerWaalsContact O-CD 3.27Å; K516-R528 WeakPolarHBondContact O-CD 3.44Å; K516-D529 CarbonylContact C-O 3.55Å; K516-D529 PolarHBondContact O-N 2.7Å; K516-Y548 HydrophobicContact CD-CE1 4.15Å; K516-Y548 PolarHBondContact NZ-OH 3Å
517L91.4Very high93.3Very high15 Ų1556.5 Ų56.58%0.07928%0.276CS..EExtended strand (participates in β ladder)trans-122.8145.1172.4-61.8177.7000108.9A513 H514 V526 E527 Y548 G549 V550 V663A513-L517 HydrophobicContact CB-CB 4.48Å; A513-L517 HydrophobicContact CB-CD1 4.43Å; H514-L517 HydrophobicContact CB-CD1 4.05Å; H514-L517 HydrophobicContact CB-CG 4.18Å; H514-L517 WeakPolarHBondContact O-CB 3.37Å; H514-L517 PolarHBondContact O-N 3.3Å; L517-V526 HydrophobicContact CB-CG2 4.11Å; L517-V526 HydrophobicContact CD1-CG2 4Å; L517-V526 HydrophobicContact CD2-CG2 3.96Å; L517-V526 HydrophobicContact CG-CG2 4.26Å; L517-E527 WeakPolarHBondContact CA-O 3.05Å; L517-Y548 WeakPolarHBondContact CD1-O 3.48Å; L517-G549 VanDerWaalsContact CD1-O 3.25Å; L517-G549 WeakPolarHBondContact CD1-O 2.93Å; L517-V550 HydrophobicContact CD1-CB 4.17Å; L517-V550 HydrophobicContact CD1-CG1 4.4Å; L517-V663 HydrophobicContact CD2-CB 4.33Å
518K92Very high93Very high95 Ų9553.6 Ų53.641%0.41326%0.262SS..EExtended strand (participates in β ladder)trans-119.9113.6173.5174.7-176.6167.1-152.90107.7E527 D529K518-E527 PolarHBondContact N-O 2.89Å; K518-E527 IonicContact NZ-OE2 2.68Å; K518-E527 PolarHBondContact NZ-OE2 3.33Å; K518-E527 PolarHBondContact O-N 2.82Å; K518-D529 HydrophobicContact CB-CB 3.68Å; K518-D529 HydrophobicContact CD-CB 4.31Å
519V94.1Very high92.3Very high27 Ų2754.2 Ų54.216%0.16427%0.265CS..EExtended strand (participates in β ladder)trans-84.1139.2169.4-177.50000108L508 P510 A513 N523 T525 V550L508-V519 HydrophobicContact CB-CG1 4.04Å; L508-V519 HydrophobicContact CD1-CG1 4.48Å; P510-V519 HydrophobicContact CG-CB 4.37Å; P510-V519 HydrophobicContact CG-CG1 4.27Å; A513-V519 HydrophobicContact CB-CG2 3.95Å; V519-N523 HydrophobicContact CG1-CB 4.08Å; V519-N523 WeakPolarHBondContact CG1-OD1 3.47Å; V519-T525 WeakPolarHBondContact CA-O 3.37Å; V519-V550 HydrophobicContact CG2-CG2 4.46Å
520S94.7Very high91.1Very high33 Ų3359.9 Ų59.923%0.23129%0.291CS..  trans-71162.5177.351.80000112.8D522 N523 T525S520-D522 VanDerWaalsContact C-N 3.26Å; S520-D522 VanDerWaalsContact CB-OD1 3.29Å; S520-D522 WeakPolarHBondContact CB-OD1 3.36Å; S520-D522 PolarHBondContact O-N 3.32Å; S520-D522 PolarHBondContact OG-OD1 2.91Å; S520-N523 WeakPolarHBondContact O-CA 3.47Å; S520-N523 PolarHBondContact O-N 2.91Å; S520-N523 PolarHBondContact O-OD1 2.98Å; S520-T525 PolarHBondContact N-O 3.02Å; S520-T525 WeakPolarHBondContact OG-CA 3.28Å; S520-T525 WeakPolarHBondContact OG-CB 3.34Å; S520-T525 PolarHBondContact OG-N 3.19Å; S520-T525 PolarHBondContact OG-O 3.39Å; S520-T525 VanDerWaalsContact OG-O 3.12Å
521H92.1Very high89.9Confident203 Ų20363.1 Ų63.194%0.9431%0.31SS*.THydrogen-bonded Turntrans-63.1-26.7-175.8-65.1109.3000114.7N523H521-N523 VanDerWaalsContact C-N 3.29Å
522D94.5Very high88.4Confident75 Ų7559 Ų5940%0.40130%0.297SS..THydrogen-bonded Turntrans-78.6-12.8173.357.47.7000113.5K507 S520 L524K507-D522 WeakPolarHBondContact CD-O 3.27Å; K507-D522 PolarHBondContact NZ-O 2.79Å; S520-D522 VanDerWaalsContact C-N 3.26Å; S520-D522 VanDerWaalsContact CB-OD1 3.29Å; S520-D522 WeakPolarHBondContact CB-OD1 3.36Å; S520-D522 PolarHBondContact O-N 3.32Å; S520-D522 PolarHBondContact OG-OD1 2.91Å; D522-L524 VanDerWaalsContact C-N 3.34Å; D522-L524 HydrophobicContact CB-CD1 4.44Å; D522-L524 HydrophobicContact CB-CG 4.35Å; D522-L524 PolarHBondContact OD1-N 2.79Å
523N96.6Very high86.7Confident49 Ų4963.7 Ų63.726%0.26233%0.33SS..SBendtrans59.330.8-168.3-59.4-47.5000115.3K507 L508 P510 V519 S520 H521K507-N523 HydrophobicContact CB-CB 3.91Å; K507-N523 HydrophobicContact CD-CB 4.28Å; L508-N523 PolarHBondContact N-O 3.14Å; L508-N523 WeakPolarHBondContact O-CB 3.15Å; P510-N523 VanDerWaalsContact CG-OD1 3.26Å; P510-N523 WeakPolarHBondContact CG-OD1 3.26Å; V519-N523 HydrophobicContact CG1-CB 4.08Å; V519-N523 WeakPolarHBondContact CG1-OD1 3.47Å; S520-N523 WeakPolarHBondContact O-CA 3.47Å; S520-N523 PolarHBondContact O-N 2.91Å; S520-N523 PolarHBondContact O-OD1 2.98Å; H521-N523 VanDerWaalsContact C-N 3.29Å
524L96.4Very high85Confident49 Ų4970.1 Ų70.126%0.25736%0.357SS..  trans-109.3-11.8178.4-61.7177.1000114.6K507 D522 T669 I670K507-L524 HydrophobicContact CG-CD2 4.12Å; D522-L524 VanDerWaalsContact C-N 3.34Å; D522-L524 HydrophobicContact CB-CD1 4.44Å; D522-L524 HydrophobicContact CB-CG 4.35Å; D522-L524 PolarHBondContact OD1-N 2.79Å; L524-T669 CarbonylContact O-C 3.54Å; L524-T669 WeakPolarHBondContact O-CA 3.33Å; L524-I670 HydrophobicContact CB-CG1 4.4Å; L524-I670 HydrophobicContact CD2-CD1 4.31Å; L524-I670 HydrophobicContact CD2-CG1 4.12Å; L524-I670 VanDerWaalsContact O-CG1 3.3Å; L524-I670 WeakPolarHBondContact O-CG1 3.38Å; L524-I670 PolarHBondContact O-N 3.27Å
525T96.1Very high83.1Confident30 Ų3079.9 Ų79.918%0.18440%0.4CS..EExtended strand (participates in β ladder)trans-123.9137.6177.3-59.10000110.7V519 S520 C667 L668 T669V519-T525 WeakPolarHBondContact CA-O 3.37Å; S520-T525 PolarHBondContact N-O 3.02Å; S520-T525 WeakPolarHBondContact OG-CA 3.28Å; S520-T525 WeakPolarHBondContact OG-CB 3.34Å; S520-T525 PolarHBondContact OG-N 3.19Å; S520-T525 PolarHBondContact OG-O 3.39Å; S520-T525 VanDerWaalsContact OG-O 3.12Å; T525-C667 HydrophobicContact CG2-CB 3.96Å; T525-L668 WeakPolarHBondContact CA-O 3.46Å; T525-T669 WeakPolarHBondContact CG2-OG1 3.36Å; T525-T669 WeakPolarHBondContact OG1-CG2 3.42Å; T525-T669 PolarHBondContact OG1-OG1 2.9Å
526V95.3Very high81.5Confident1 Ų176.6 Ų76.61%0.00640%0.395CS..EExtended strand (participates in β ladder)trans-117.8125.4169.4480000110L508 L517 V550 V663 C667 L668L508-V526 HydrophobicContact CD1-CB 3.81Å; L508-V526 HydrophobicContact CD1-CG1 3.79Å; L517-V526 HydrophobicContact CB-CG2 4.11Å; L517-V526 HydrophobicContact CD1-CG2 4Å; L517-V526 HydrophobicContact CD2-CG2 3.96Å; L517-V526 HydrophobicContact CG-CG2 4.26Å; V526-V550 HydrophobicContact CB-CG1 4.28Å; V526-V550 HydrophobicContact CG1-CG1 4.14Å; V526-V550 HydrophobicContact CG2-CG1 4.11Å; V526-V663 HydrophobicContact CG1-CG2 3.96Å; V526-V663 HydrophobicContact CG2-CG2 4.4Å; V526-C667 CarbonylContact O-C 3.46Å; V526-C667 WeakPolarHBondContact O-CA 3.43Å; V526-C667 VanDerWaalsContact O-CB 3.25Å; V526-C667 WeakPolarHBondContact O-CB 3.28Å; V526-L668 HydrophobicContact CG1-CB 4.32Å; V526-L668 PolarHBondContact N-O 3.11Å; V526-L668 PolarHBondContact O-N 2.8Å
527E93.9Very high79.9Confident81 Ų8182.4 Ų82.438%0.37942%0.424SS..EExtended strand (participates in β ladder)trans-117146.7179.5-178.3177.8-139.800110.8L517 K518 D529 C667L517-E527 WeakPolarHBondContact CA-O 3.05Å; K518-E527 PolarHBondContact N-O 2.89Å; K518-E527 IonicContact NZ-OE2 2.68Å; K518-E527 PolarHBondContact NZ-OE2 3.33Å; K518-E527 PolarHBondContact O-N 2.82Å; E527-D529 PolarHBondContact O-N 2.83Å; E527-C667 HydrophobicContact CB-CB 4Å; E527-C667 HydrophobicContact CG-CB 4.33Å
528R89.6Confident78.6Confident32 Ų3283.6 Ų83.612%0.12143%0.433CS..EExtended strand (participates in β ladder)trans-71.4106.5165.4171.746.7159.9-130.5-12.5110.6K516 E530 Y548 K666K516-R528 VanDerWaalsContact O-CD 3.27Å; K516-R528 WeakPolarHBondContact O-CD 3.44Å; R528-E530 HydrophobicContact CG-CG 3.95Å; R528-E530 IonicContact CZ-OE1 3.51Å; R528-E530 IonicContact NE-OE1 2.74Å; R528-E530 PolarHBondContact NE-OE1 2.68Å; R528-E530 IonicContact NH2-OE1 2.65Å; R528-E530 PolarHBondContact NH2-OE1 2.84Å; R528-Y548 PolarHBondContact NH2-OH 3.35Å; R528-K666 PolarHBondContact N-O 3.19Å
529D82.3Confident77.4Confident15 Ų1588.6 Ų88.68%0.0846%0.458CS..  trans-98.5121.1170-174.6-5.1000110.4K516 K518 E527 T531 T532K516-D529 CarbonylContact C-O 3.55Å; K516-D529 PolarHBondContact O-N 2.7Å; K518-D529 HydrophobicContact CB-CB 3.68Å; K518-D529 HydrophobicContact CD-CB 4.31Å; E527-D529 PolarHBondContact O-N 2.83Å; D529-T531 WeakPolarHBondContact OD1-CA 3.38Å; D529-T531 WeakPolarHBondContact OD1-CB 3.49Å; D529-T531 PolarHBondContact OD1-N 3.33Å; D529-T531 PolarHBondContact OD1-OG1 2.85Å; D529-T532 PolarHBondContact OD1-N 3.47Å; D529-T532 WeakPolarHBondContact OD2-CB 3.31Å; D529-T532 WeakPolarHBondContact OD2-CG2 3.45Å; D529-T532 PolarHBondContact OD2-OG1 2.84Å
530E70.1Confident76.5Confident153 Ų15391.6 Ų91.672%0.71547%0.473SS*.SBendtrans-101.1-5.6179-47.1-142.8116.100112.3R528R528-E530 HydrophobicContact CG-CG 3.95Å; R528-E530 IonicContact CZ-OE1 3.51Å; R528-E530 IonicContact NE-OE1 2.74Å; R528-E530 PolarHBondContact NE-OE1 2.68Å; R528-E530 IonicContact NH2-OE1 2.65Å; R528-E530 PolarHBondContact NH2-OE1 2.84Å
531T67.3Low76Confident126 Ų12692.6 Ų92.677%0.77347%0.472SS*.SBendtrans-102.4-38.6-172.367.70000113.2D529D529-T531 WeakPolarHBondContact OD1-CA 3.38Å; D529-T531 WeakPolarHBondContact OD1-CB 3.49Å; D529-T531 PolarHBondContact OD1-N 3.33Å; D529-T531 PolarHBondContact OD1-OG1 2.85Å
532T57.9Low75.7Confident61 Ų6183.4 Ų83.437%0.37443%0.429SS..  trans-99.7106.6-176.979.60000113.3D529 K534D529-T532 PolarHBondContact OD1-N 3.47Å; D529-T532 WeakPolarHBondContact OD2-CB 3.31Å; D529-T532 WeakPolarHBondContact OD2-CG2 3.45Å; D529-T532 PolarHBondContact OD2-OG1 2.84Å; T532-K534 PolarHBondContact O-N 2.68Å
533S55.5Low75.2Confident99 Ų9983.5 Ų83.569%0.69244%0.436SS*.  trans-90.378.3173.6-164.40000110.5K535S533-K535 PolarHBondContact O-N 2.83Å; S533-K535 VanDerWaalsContact O-N 3.09Å
534K56.2Low74.4Confident137 Ų13782 Ų8260%0.59643%0.428SS*.  trans-66.9106.8-177.4-70.8-177.4179.7178.60111.4T532 G536T532-K534 PolarHBondContact O-N 2.68Å; K534-G536 PolarHBondContact O-N 3.19Å
535K52.2Low73.4Confident208 Ų20887.9 Ų87.990%0.90446%0.455SS*.  trans-73.587.2174.7-69.6-176.4178.4179.60111S533S533-K535 PolarHBondContact O-N 2.83Å; S533-K535 VanDerWaalsContact O-N 3.09Å
536G54.8Low72.4Confident36 Ų3689.2 Ų89.237%0.37147%0.465SS..  trans-139.7106.8174.300000112.2K534 S538 R541K534-G536 PolarHBondContact O-N 3.19Å; G536-S538 PolarHBondContact O-N 3.49Å; G536-S538 VanDerWaalsContact O-N 3.11Å; G536-R541 PolarHBondContact O-NE 2.9Å
537H55.8Low71.7Confident206 Ų20689.2 Ų89.295%0.95447%0.465SS*.  trans-8280.5177.1-73.3-90.4000111.1
538S63.8Low71.6Confident39 Ų3986.4 Ų86.427%0.27345%0.451SS..  trans-87.3127.1160.334.80000109.5K511 G536 D540 R541K511-S538 PolarHBondContact O-OG 3.48Å; G536-S538 PolarHBondContact O-N 3.49Å; G536-S538 VanDerWaalsContact O-N 3.11Å; S538-D540 PolarHBondContact O-N 3.47Å; S538-R541 VanDerWaalsContact O-CB 3.25Å; S538-R541 WeakPolarHBondContact O-CB 3.33Å; S538-R541 PolarHBondContact O-N 3.27Å; S538-R541 PolarHBondContact OG-NE 3.09Å; S538-R541 VanDerWaalsContact OG-NE 3.11Å; S538-R541 PolarHBondContact OG-NH2 2.88Å
539Q66.8Low71.7Confident200 Ų20084.9 Ų84.994%0.93545%0.446SS*.THydrogen-bonded Turntrans-60-28176.5-174.8172.4-6.100112R541Q539-R541 VanDerWaalsContact C-N 3.27Å; Q539-R541 PolarHBondContact O-N 3.38Å
540D73.6Confident72.3Confident91 Ų9184.2 Ų84.249%0.48744%0.442SS..THydrogen-bonded Turntrans-75.8-0.2175-85.6-62.9000116S512 S538 K584S512-D540 WeakPolarHBondContact CA-O 3.28Å; S538-D540 PolarHBondContact O-N 3.47Å; D540-K584 WeakPolarHBondContact O-CD 3.37Å; D540-K584 PolarHBondContact O-NZ 3.08Å; D540-K584 IonicContact OD1-NZ 2.92Å; D540-K584 PolarHBondContact OD1-NZ 3.13Å
541R85.5Confident73.5Confident54 Ų5477.3 Ų77.320%0.20441%0.41CS..SBendtrans-81.6140.3-173.9-159.1175.8-70.7-86.1-9.1112.7P510 S512 A513 G536 S538 Q539 S543P510-R541 PolarHBondContact O-NH1 2.78Å; S512-R541 CarbonylContact O-C 3.57Å; S512-R541 WeakPolarHBondContact O-CA 3.23Å; S512-R541 WeakPolarHBondContact O-CG 3.27Å; A513-R541 WeakPolarHBondContact O-CD 3.23Å; A513-R541 WeakPolarHBondContact O-CG 3.46Å; A513-R541 PolarHBondContact O-NH1 3.2Å; G536-R541 PolarHBondContact O-NE 2.9Å; S538-R541 VanDerWaalsContact O-CB 3.25Å; S538-R541 WeakPolarHBondContact O-CB 3.33Å; S538-R541 PolarHBondContact O-N 3.27Å; S538-R541 PolarHBondContact OG-NE 3.09Å; S538-R541 VanDerWaalsContact OG-NE 3.11Å; S538-R541 PolarHBondContact OG-NH2 2.88Å; Q539-R541 VanDerWaalsContact C-N 3.27Å; Q539-R541 PolarHBondContact O-N 3.38Å; R541-S543 PolarHBondContact O-N 2.88Å
542F86.5Confident74.9Confident10 Ų1071.4 Ų71.44%0.04437%0.374CS..  trans-59.4121.9162.1-77.3-85.7000110S512 H514 G549 V551 K584 I588 V660S512-F542 WeakPolarHBondContact O-CD2 3.33Å; S512-F542 PolarHBondContact O-N 3.11Å; H514-F542 WeakPolarHBondContact CA-O 3.15Å; H514-F542 HydrophobicContact CB-CB 3.82Å; H514-F542 PolarHBondContact CD2-O 2.85Å; H514-F542 VanDerWaalsContact CD2-O 3.24Å; F542-G549 WeakPolarHBondContact CD2-O 3.36Å; F542-V551 HydrophobicContact CE2-CG1 4.15Å; F542-V551 HydrophobicContact CZ-CG1 4.33Å; F542-K584 VanDerWaalsContact CA-O 3.31Å; F542-K584 WeakPolarHBondContact CA-O 3.47Å; F542-K584 HydrophobicContact CD1-CB 4.05Å; F542-K584 WeakPolarHBondContact CD1-O 3.32Å; F542-K584 HydrophobicContact CE1-CB 4.27Å; F542-K584 HydrophobicContact CE1-CG 4.46Å; F542-K584 HydrophobicContact CG-CB 4.36Å; F542-I588 HydrophobicContact CE1-CD1 4.08Å; F542-I588 HydrophobicContact CE1-CG1 4.16Å; F542-I588 HydrophobicContact CZ-CD1 4.18Å; F542-V660 HydrophobicContact CZ-CG2 4.18Å
543S82.8Confident76.7Confident77 Ų7772.9 Ų72.954%0.53838%0.38SS..  trans-116.8-9.8-168.860.40000114R541 K584R541-S543 PolarHBondContact O-N 2.88Å; S543-K584 PolarHBondContact N-O 2.84Å; S543-K584 VanDerWaalsContact N-O 3.11Å
544S80Confident78.5Confident16 Ų1669.3 Ų69.311%0.11235%0.354CS..  trans-58.4140-177.4-1580000112.8H514 S546 H585H514-S544 PolarHBondContact NE2-O 3.09Å; S544-S546 VanDerWaalsContact C-N 3.28Å; S544-S546 PolarHBondContact O-N 2.94Å; S544-H585 WeakPolarHBondContact CB-O 3.44Å; S544-H585 PolarHBondContact OG-O 2.99Å
545Q74.6Confident80.4Confident174 Ų17466.7 Ų66.781%0.81334%0.341SS*.SBendtrans-73.5-21.7178.1-60-167.117.200113.2Y548Q545-Y548 WeakPolarHBondContact O-CE1 3.22Å; Q545-Y548 PolarHBondContact O-OH 3.48Å
546S75.6Confident82.4Confident58 Ų5857.1 Ų57.141%0.40630%0.299SS..SBendtrans-120.7-3.6-173.558.20000114.6S544 W587 W664S544-S546 VanDerWaalsContact C-N 3.28Å; S544-S546 PolarHBondContact O-N 2.94Å; S546-W587 VanDerWaalsContact O-CZ2 3.31Å; S546-W587 WeakPolarHBondContact O-CZ2 3.37Å; S546-W587 PolarHBondContact O-NE1 2.98Å; S546-W587 PolarHBondContact OG-NE1 3.1Å; S546-W664 PolarHBondContact O-NE1 2.85Å
547S82.1Confident84.2Confident0 Ų059.9 Ų59.90%031%0.306CS..  trans-124122.2178.1169.20000109.4E586 N662S547-E586 WeakPolarHBondContact CB-O 3.06Å; S547-E586 PolarHBondContact OG-O 3.02Å; S547-N662 PolarHBondContact OG-ND2 2.89Å
548Y91Very high86Confident23 Ų2351.5 Ų51.59%0.0927%0.27CS..  trans-115.468-168.5-53.9-43.2000109.8H514 K516 L517 R528 Q545 N662 V663 W664H514-Y548 AromaticContact CE1-CD1 3.26Å; H514-Y548 WeakPolarHBondContact CE1-CD1 3.47Å; H514-Y548 AromaticContact CE1-CE1 3.5Å; H514-Y548 VanDerWaalsContact CE1-CE1 3.5Å; H514-Y548 WeakPolarHBondContact CE1-CE1 3.41Å; H514-Y548 AromaticContact CG-CD1 3.87Å; H514-Y548 AromaticContact ND1-CD1 3.26Å; H514-Y548 VanDerWaalsContact ND1-CD1 3.26Å; H514-Y548 WeakPolarHBondContact ND1-CD1 3.38Å; H514-Y548 AromaticContact ND1-CE1 3.97Å; H514-Y548 AromaticContact NE2-CD1 3.89Å; K516-Y548 HydrophobicContact CD-CE1 4.15Å; K516-Y548 PolarHBondContact NZ-OH 3Å; L517-Y548 WeakPolarHBondContact CD1-O 3.48Å; R528-Y548 PolarHBondContact NH2-OH 3.35Å; Q545-Y548 WeakPolarHBondContact O-CE1 3.22Å; Q545-Y548 PolarHBondContact O-OH 3.48Å; Y548-N662 VanDerWaalsContact CA-OD1 3.3Å; Y548-N662 WeakPolarHBondContact CA-OD1 3.1Å; Y548-N662 PolarHBondContact N-OD1 2.85Å; Y548-N662 WeakPolarHBondContact O-CA 3.33Å; Y548-N662 PolarHBondContact O-OD1 3Å; Y548-V663 WeakPolarHBondContact CB-O 3.44Å; Y548-V663 PolarHBondContact O-N 2.86Å; Y548-V663 VanDerWaalsContact O-N 3.14Å; Y548-W664 HydrophobicContact CD2-CB 4.34Å; Y548-W664 AromaticContact CD2-CD1 3.37Å; Y548-W664 HydrophobicContact CD2-CD2 4.34Å; Y548-W664 AromaticContact CD2-CG 3.75Å; Y548-W664 HydrophobicContact CD2-CG 3.75Å; Y548-W664 AromaticContact CD2-NE1 3.68Å; Y548-W664 AromaticContact CE2-CD1 3.38Å; Y548-W664 HydrophobicContact CE2-CG 4.14Å; Y548-W664 AromaticContact CE2-NE1 3.82Å
549G92.6Very high87.3Confident0 Ų049.6 Ų49.60%026%0.257CS..EExtended strand (participates in β ladder)trans-86.6158.6-173.400000116H514 L517 F542 F661H514-G549 PolarHBondContact N-O 3.02Å; L517-G549 VanDerWaalsContact CD1-O 3.25Å; L517-G549 WeakPolarHBondContact CD1-O 2.93Å; F542-G549 WeakPolarHBondContact CD2-O 3.36Å; G549-F661 CarbonylContact C-O 3.55Å; G549-F661 VanDerWaalsContact CA-O 3.27Å; G549-F661 WeakPolarHBondContact CA-O 3.47Å
550V94.7Very high88.5Confident0 Ų043.2 Ų43.20%022%0.224CC..EExtended strand (participates in β ladder)trans-148.2144.2164.360.80000108.6L508 A513 L517 V519 V526 F661L508-V550 HydrophobicContact CB-CG2 4.15Å; L508-V550 HydrophobicContact CD2-CG1 4.21Å; A513-V550 HydrophobicContact CB-CB 4.08Å; A513-V550 HydrophobicContact CB-CG2 3.8Å; L517-V550 HydrophobicContact CD1-CB 4.17Å; L517-V550 HydrophobicContact CD1-CG1 4.4Å; V519-V550 HydrophobicContact CG2-CG2 4.46Å; V526-V550 HydrophobicContact CB-CG1 4.28Å; V526-V550 HydrophobicContact CG1-CG1 4.14Å; V526-V550 HydrophobicContact CG2-CG1 4.11Å; V550-F661 HydrophobicContact CG1-CB 4Å; V550-F661 PolarHBondContact N-O 3.36Å; V550-F661 PolarHBondContact O-N 2.93Å; V550-F661 VanDerWaalsContact O-O 3.13Å
551V95.3Very high89.5Confident9 Ų939 Ų396%0.05520%0.202CC..EExtended strand (participates in β ladder)trans-105.7160.6172.9-73.90000111.7D509 S512 F542 P659 V660D509-V551 PolarHBondContact N-O 2.87Å; S512-V551 WeakPolarHBondContact OG-CG2 3.46Å; S512-V551 PolarHBondContact OG-N 3.01Å; S512-V551 VanDerWaalsContact OG-N 3.16Å; F542-V551 HydrophobicContact CE2-CG1 4.15Å; F542-V551 HydrophobicContact CZ-CG1 4.33Å; V551-P659 CarbonylContact C-O 3.6Å; V551-P659 WeakPolarHBondContact CA-O 3.28Å; V551-V660 HydrophobicContact CG1-CB 4.13Å; V551-V660 HydrophobicContact CG1-CG2 3.73Å
552G96.1Very high90Very high1 Ų136.8 Ų36.81%0.0119%0.193CC..BIsolated β-bridgetrans-63.6155.1160.800000111.9K507 V554 P659K507-G552 CarbonylContact O-C 3.56Å; K507-G552 VanDerWaalsContact O-CA 3.29Å; K507-G552 WeakPolarHBondContact O-CA 3.44Å; G552-V554 VanDerWaalsContact C-N 3.26Å; G552-V554 PolarHBondContact O-N 3.23Å; G552-P659 PolarHBondContact N-O 3.42Å
553N94.7Very high90.5Very high92 Ų9236.5 Ų36.549%0.49219%0.192SC..SBendtrans-83.42.3178.275.7-45.8000114.1K507 D509K507-N553 PolarHBondContact N-OD1 2.59Å; K507-N553 PolarHBondContact O-N 2.7Å; K507-N553 PolarHBondContact O-OD1 2.89Å; D509-N553 HydrophobicContact CB-CB 4.31Å
554V94.6Very high91.2Very high25 Ų2533.5 Ų33.515%0.15217%0.17CC..  trans-117.8144.7-177.4168.80000109.2Q504 F506 G552 I556 C658Q504-V554 HydrophobicContact CB-CG1 4.36Å; Q504-V554 HydrophobicContact CG-CG1 3.64Å; Q504-V554 HydrophobicContact CG-CG2 4.43Å; F506-V554 HydrophobicContact CB-CB 3.71Å; F506-V554 HydrophobicContact CB-CG2 3.62Å; G552-V554 VanDerWaalsContact C-N 3.26Å; G552-V554 PolarHBondContact O-N 3.23Å; V554-I556 HydrophobicContact CG1-CG1 4.27Å; V554-C658 VanDerWaalsContact O-CB 3.23Å; V554-C658 WeakPolarHBondContact O-CB 3.43Å
555Y94.6Very high92Very high81 Ų8132.8 Ų32.832%0.31816%0.164SC..  trans-113.8142.1167.7-62.6-93.9000108.3K580 V657 C658Y555-K580 HydrophobicContact CD1-CB 4.06Å; Y555-K580 HydrophobicContact CD1-CG 4.5Å; Y555-K580 HydrophobicContact CE1-CB 3.52Å; Y555-K580 HydrophobicContact CE1-CD 4.06Å; Y555-K580 HydrophobicContact CE1-CG 3.69Å; Y555-V657 CarbonylContact C-O 3.49Å; Y555-V657 WeakPolarHBondContact CA-O 3.36Å; Y555-C658 HydrophobicContact CD1-CB 3.69Å; Y555-C658 HydrophobicContact CE1-CB 3.69Å; Y555-C658 HydrophobicContact CG-CB 4.31Å
556I94.8Very high93.1Very high7 Ų727.4 Ų27.44%0.03614%0.141CC..BIsolated β-bridgetrans-117.8132.2-177.1-61.6164.3000107.2V554 S558 H561 W563 L628 P656 V657V554-I556 HydrophobicContact CG1-CG1 4.27Å; I556-S558 WeakPolarHBondContact CG2-O 3.46Å; I556-H561 HydrophobicContact CD1-CB 4.01Å; I556-W563 HydrophobicContact CD1-CZ3 4.26Å; I556-L628 HydrophobicContact CB-CD2 4.05Å; I556-L628 HydrophobicContact CD1-CD2 3.96Å; I556-L628 HydrophobicContact CG2-CD2 3.73Å; I556-P656 CarbonylContact O-C 3.56Å; I556-P656 VanDerWaalsContact O-CA 3.27Å; I556-P656 WeakPolarHBondContact O-CA 3.47Å; I556-V657 HydrophobicContact CB-CG2 4.35Å; I556-V657 PolarHBondContact N-O 3.47Å; I556-V657 PolarHBondContact O-N 3.48Å
557D93.7Very high93.9Very high95 Ų9525.7 Ų25.751%0.50813%0.127SC..  trans-137.28-172.558.612.7000113.8Y630 P656D557-Y630 VanDerWaalsContact O-CD1 3.27Å; D557-Y630 WeakPolarHBondContact O-CD1 3.23Å; D557-Y630 WeakPolarHBondContact O-CE1 3.32Å; D557-P656 HydrophobicContact CB-CB 4.04Å; D557-P656 HydrophobicContact CB-CG 3.92Å
558S92Very high94.1Very high29 Ų2927.4 Ų27.420%0.20315%0.145CC..SBendtrans-167164.1-176.343.80000109.3I556 H561 D631I556-S558 WeakPolarHBondContact CG2-O 3.46Å; S558-H561 PolarHBondContact O-NE2 3.45Å; S558-H561 VanDerWaalsContact O-NE2 3.14Å; S558-D631 WeakPolarHBondContact CA-OD1 3.18Å
559G91.1Very high93.8Very high0 Ų029 Ų290%017%0.168CC..SBendtrans79.8177166.100000117Y630 D631G559-Y630 PolarHBondContact O-N 3.24Å; G559-D631 WeakPolarHBondContact CA-OD2 3.27Å; G559-D631 PolarHBondContact N-OD1 2.87Å; G559-D631 PolarHBondContact N-OD2 2.88Å
560R92.8Very high93.7Very high65 Ų6529 Ų2925%0.24517%0.168CC..EExtended strand (participates in β ladder)trans-105120.3174.8-70.1-176.3163.6-164.5-10.1111.5G476 L628 D629 I676G476-R560 WeakPolarHBondContact CA-O 3.38Å; G476-R560 PolarHBondContact O-N 2.89Å; R560-L628 CarbonylContact C-O 3.5Å; R560-L628 WeakPolarHBondContact CA-O 3.38Å; R560-D629 HydrophobicContact CG-CB 4.11Å; R560-D629 IonicContact CZ-OD2 3.17Å; R560-D629 IonicContact NE-OD1 2.76Å; R560-D629 IonicContact NE-OD2 3.16Å; R560-D629 PolarHBondContact NE-OD2 3.28Å; R560-D629 IonicContact NH2-OD2 3.66Å; R560-D629 PolarHBondContact NH2-OD2 3.25Å; R560-I676 HydrophobicContact CB-CD1 3.58Å
561H95.1Very high93.5Very high4 Ų430.8 Ų30.82%0.01918%0.179CC..EExtended strand (participates in β ladder)trans-125.9132-173.9-64.8-109.5000111.7Q504 I556 S558 W563 L628Q504-H561 PolarHBondContact N-ND1 2.91Å; Q504-H561 VanDerWaalsContact N-ND1 3.19Å; I556-H561 HydrophobicContact CD1-CB 4.01Å; S558-H561 PolarHBondContact O-NE2 3.45Å; S558-H561 VanDerWaalsContact O-NE2 3.14Å; H561-W563 HydrophobicContact CB-CE3 4.44Å; H561-W563 HydrophobicContact CB-CZ3 4.16Å; H561-L628 HydrophobicContact CB-CB 4.44Å; H561-L628 PolarHBondContact N-O 2.85Å; H561-L628 PolarHBondContact O-N 3.16Å
562Y95.6Very high93.5Very high6 Ų635.9 Ų35.92%0.02420%0.197CC..EExtended strand (participates in β ladder)trans-121.2137175.8-177-106.5000111.6S503 E564 V626 L627 A640 L674 P675 P677 L680S503-Y562 WeakPolarHBondContact CB-O 3.43Å; S503-Y562 PolarHBondContact OG-N 3.38Å; S503-Y562 PolarHBondContact OG-O 2.84Å; Y562-E564 HydrophobicContact CE1-CG 3.61Å; Y562-E564 VanDerWaalsContact CE1-OE1 3.28Å; Y562-E564 WeakPolarHBondContact CE1-OE1 3.45Å; Y562-E564 VanDerWaalsContact OH-CG 3.31Å; Y562-E564 WeakPolarHBondContact OH-CG 3.42Å; Y562-E564 PolarHBondContact OH-OE1 2.82Å; Y562-V626 WeakPolarHBondContact CA-O 3.38Å; Y562-V626 WeakPolarHBondContact CD2-O 3.38Å; Y562-L627 HydrophobicContact CD2-CB 4.25Å; Y562-A640 WeakPolarHBondContact OH-CB 3.34Å; Y562-L674 HydrophobicContact CD1-CB 3.99Å; Y562-L674 HydrophobicContact CD1-CD1 4.03Å; Y562-L674 HydrophobicContact CE1-CD1 3.91Å; Y562-P675 WeakPolarHBondContact CD1-O 3.27Å; Y562-P677 HydrophobicContact CD1-CG 4.21Å; Y562-P677 HydrophobicContact CE1-CG 3.73Å; Y562-L680 HydrophobicContact CE2-CD1 4.16Å
563W97.1Very high93.4Very high4 Ų436 Ų362%0.01520%0.197CC..EExtended strand (participates in β ladder)trans-148.8161.2171.266.289.1000111.1F506 I556 H561 I577 V626 L628 P659 L671 T672F506-W563 HydrophobicContact CE1-CB 3.78Å; F506-W563 AromaticContact CE1-CD2 3.81Å; F506-W563 HydrophobicContact CE1-CD2 3.81Å; F506-W563 HydrophobicContact CE1-CE3 4.19Å; F506-W563 AromaticContact CE1-CG 3.64Å; F506-W563 HydrophobicContact CE1-CG 3.64Å; F506-W563 HydrophobicContact CZ-CB 4.12Å; F506-W563 AromaticContact CZ-CD1 3.74Å; F506-W563 HydrophobicContact CZ-CD2 4.05Å; F506-W563 AromaticContact CZ-CG 3.7Å; F506-W563 HydrophobicContact CZ-CG 3.7Å; I556-W563 HydrophobicContact CD1-CZ3 4.26Å; H561-W563 HydrophobicContact CB-CE3 4.44Å; H561-W563 HydrophobicContact CB-CZ3 4.16Å; W563-I577 HydrophobicContact CH2-CG2 3.53Å; W563-I577 HydrophobicContact CZ2-CG2 3.71Å; W563-V626 HydrophobicContact CD2-CB 4.16Å; W563-V626 HydrophobicContact CH2-CG1 3.98Å; W563-V626 HydrophobicContact CZ2-CB 3.93Å; W563-V626 HydrophobicContact CZ2-CG1 3.54Å; W563-V626 PolarHBondContact N-O 2.83Å; W563-V626 VanDerWaalsContact N-O 3.09Å; W563-V626 PolarHBondContact O-N 2.79Å; W563-L628 HydrophobicContact CH2-CB 4.08Å; W563-L628 HydrophobicContact CH2-CD2 4.44Å; W563-L628 HydrophobicContact CZ3-CB 3.93Å; W563-L628 HydrophobicContact CZ3-CD2 4.44Å; W563-P659 HydrophobicContact CD2-CG 4.44Å; W563-P659 HydrophobicContact CH2-CG 4.07Å; W563-P659 HydrophobicContact CZ2-CB 3.85Å; W563-P659 HydrophobicContact CZ2-CG 3.86Å; W563-P659 HydrophobicContact CZ3-CG 4.43Å; W563-L671 WeakPolarHBondContact CB-O 3.47Å; W563-T672 HydrophobicContact CB-CG2 4.47Å
564E97.3Very high93.4Very high15 Ų1531.7 Ų31.77%0.0718%0.175CC..EExtended strand (participates in β ladder)trans-125.6147.9-176.7-65.7176.2168.300111.8Y562 R623 V624 A640 I670 L671 L674Y562-E564 HydrophobicContact CE1-CG 3.61Å; Y562-E564 VanDerWaalsContact CE1-OE1 3.28Å; Y562-E564 WeakPolarHBondContact CE1-OE1 3.45Å; Y562-E564 VanDerWaalsContact OH-CG 3.31Å; Y562-E564 WeakPolarHBondContact OH-CG 3.42Å; Y562-E564 PolarHBondContact OH-OE1 2.82Å; E564-R623 HydrophobicContact CB-CG 4.1Å; E564-R623 IonicContact OE1-NH1 3.99Å; E564-R623 WeakPolarHBondContact OE2-CD 3.45Å; E564-R623 IonicContact OE2-CZ 2.73Å; E564-R623 IonicContact OE2-NE 3.82Å; E564-R623 IonicContact OE2-NH1 3.78Å; E564-R623 PolarHBondContact OE2-NH1 2.91Å; E564-V624 CarbonylContact C-O 3.53Å; E564-V624 WeakPolarHBondContact CA-O 3.32Å; E564-A640 HydrophobicContact CG-CB 4.07Å; E564-A640 WeakPolarHBondContact OE1-CB 3.34Å; E564-I670 CarbonylContact O-C 3.6Å; E564-I670 WeakPolarHBondContact O-CA 3.31Å; E564-L671 HydrophobicContact CB-CB 4.28Å; E564-L671 PolarHBondContact N-O 3.36Å; E564-L671 PolarHBondContact O-N 3.46Å; E564-L674 HydrophobicContact CB-CD1 4.13Å; E564-L674 HydrophobicContact CG-CD1 3.68Å
565A97.1Very high93.5Very high0 Ų030.5 Ų30.50%017%0.167CC..EExtended strand (participates in β ladder)trans-121.6113.7174.600000110.1I575 R623 V624 F661A565-I575 HydrophobicContact CB-CD1 3.77Å; A565-I575 HydrophobicContact CB-CG1 4.41Å; A565-I575 HydrophobicContact CB-CG2 4.31Å; A565-R623 WeakPolarHBondContact O-CA 3.44Å; A565-V624 PolarHBondContact N-O 2.96Å; A565-V624 PolarHBondContact O-N 2.79Å; A565-F661 HydrophobicContact CB-CE1 4.45Å
566L96.7Very high93.6Very high62 Ų6226.6 Ų26.633%0.32515%0.152SC..EExtended strand (participates in β ladder)trans-78.2127.9173.7-77.971.7000109.5G568 R623 L668 T669 L671L566-G568 PolarHBondContact O-N 2.94Å; L566-R623 HydrophobicContact CD1-CG 3.87Å; L566-R623 HydrophobicContact CG-CG 4.09Å; L566-L668 WeakPolarHBondContact O-CA 3.26Å; L566-T669 PolarHBondContact N-O 3.43Å; L566-T669 PolarHBondContact O-N 3.19Å; L566-T669 VanDerWaalsContact O-N 3.16Å; L566-L671 HydrophobicContact CD1-CD1 3.68Å; L566-L671 HydrophobicContact CD1-CD2 4.37Å; L566-L671 HydrophobicContact CD1-CG 3.64Å
567I94Very high93.8Very high22 Ų2226.3 Ų26.311%0.11315%0.151CC..EExtended strand (participates in β ladder)trans-86.4100.8-179.1-55.9161.6000108.3G569 S570 Y573 W604 L621 R622 V624 L668I567-G569 PolarHBondContact O-N 2.93Å; I567-S570 WeakPolarHBondContact CG2-O 3.43Å; I567-Y573 HydrophobicContact CD1-CE1 4.34Å; I567-Y573 WeakPolarHBondContact CD1-OH 3.37Å; I567-Y573 HydrophobicContact CG1-CE1 4.15Å; I567-Y573 HydrophobicContact CG2-CE1 3.8Å; I567-W604 HydrophobicContact CD1-CH2 4.43Å; I567-L621 HydrophobicContact CD1-CG 4.21Å; I567-L621 WeakPolarHBondContact CD1-O 3.29Å; I567-R622 WeakPolarHBondContact CB-O 3.49Å; I567-R622 PolarHBondContact N-O 3.15Å; I567-V624 HydrophobicContact CD1-CG2 4.26Å; I567-L668 HydrophobicContact CG1-CD2 4.48Å
568G84.4Confident93.9Very high36 Ų3621.9 Ų21.937%0.37113%0.128SC..EExtended strand (participates in β ladder)trans-73.447.2-179.400000114L566 S570 K666 C667L566-G568 PolarHBondContact O-N 2.94Å; G568-S570 PolarHBondContact O-N 2.97Å; G568-K666 WeakPolarHBondContact O-CB 3.38Å; G568-C667 WeakPolarHBondContact CA-O 3.26Å; G568-C667 PolarHBondContact N-O 2.85Å
569G84.7Confident94Very high55 Ų5521.3 Ų21.357%0.56712%0.121SC*.BIsolated β-bridgetrans68.911.5-169.600000114I567I567-G569 PolarHBondContact O-N 2.93Å
570S91.1Very high93.9Very high1 Ų127.8 Ų27.81%0.00715%0.149CC..  trans-67.4135.4173.8-169.20000110.6I567 G568 N665I567-S570 WeakPolarHBondContact CG2-O 3.43Å; G568-S570 PolarHBondContact O-N 2.97Å; S570-N665 VanDerWaalsContact CB-O 3.28Å; S570-N665 WeakPolarHBondContact CB-O 3.18Å; S570-N665 PolarHBondContact OG-O 2.87Å; S570-N665 PolarHBondContact OG-OD1 3.25Å; S570-N665 VanDerWaalsContact OG-OD1 3.06Å
571T91.7Very high93.6Very high38 Ų3827.9 Ų27.923%0.23316%0.16CC..  trans-118.8-3.7176.655.90000112.6N601 N665T571-N601 WeakPolarHBondContact O-CA 3.42Å; T571-N601 PolarHBondContact O-N 2.8Å; T571-N665 PolarHBondContact N-OD1 3.29Å; T571-N665 PolarHBondContact OG1-ND2 2.8Å
572W93.5Very high93.3Very high116 Ų11628.6 Ų28.644%0.43917%0.167SC..EExtended strand (participates in β ladder)trans-133.398.4178.4-73.858.6000109.6R599 W664 N665W572-R599 WeakPolarHBondContact CA-O 3.45Å; W572-W664 HydrophobicContact CB-CB 3.72Å; W572-W664 HydrophobicContact CB-CG 4.47Å; W572-W664 PolarHBondContact O-N 2.93Å; W572-N665 PolarHBondContact N-OD1 3.14Å
573Y94.6Very high92.9Very high2 Ų230.3 Ų30.31%0.00818%0.178CC..EExtended strand (participates in β ladder)trans-154.8166.6-178.361.8-102.6000113.8I567 I575 L597 C598 R599 W604 N662 L668I567-Y573 HydrophobicContact CD1-CE1 4.34Å; I567-Y573 WeakPolarHBondContact CD1-OH 3.37Å; I567-Y573 HydrophobicContact CG1-CE1 4.15Å; I567-Y573 HydrophobicContact CG2-CE1 3.8Å; Y573-I575 HydrophobicContact CD2-CD1 3.63Å; Y573-I575 HydrophobicContact CD2-CG1 3.86Å; Y573-I575 HydrophobicContact CE2-CD1 3.51Å; Y573-I575 HydrophobicContact CE2-CG1 4.21Å; Y573-L597 HydrophobicContact CE2-CD2 4.37Å; Y573-C598 WeakPolarHBondContact O-CA 3.32Å; Y573-R599 HydrophobicContact CD1-CB 4.17Å; Y573-R599 HydrophobicContact CD2-CB 4.29Å; Y573-R599 HydrophobicContact CE1-CB 3.78Å; Y573-R599 HydrophobicContact CE1-CG 4.34Å; Y573-R599 HydrophobicContact CE2-CB 3.89Å; Y573-R599 HydrophobicContact CG-CB 4.42Å; Y573-R599 PolarHBondContact N-O 2.81Å; Y573-R599 PolarHBondContact O-N 3.14Å; Y573-W604 HydrophobicContact CE2-CZ3 4.46Å; Y573-W604 WeakPolarHBondContact OH-CH2 3.35Å; Y573-W604 WeakPolarHBondContact OH-CZ3 3.44Å; Y573-N662 CarbonylContact C-O 3.52Å; Y573-N662 WeakPolarHBondContact CA-O 3.25Å; Y573-N662 VanDerWaalsContact CB-O 3.24Å; Y573-N662 WeakPolarHBondContact CB-O 3.35Å; Y573-L668 HydrophobicContact CD1-CD2 4.24Å; Y573-L668 HydrophobicContact CG-CD1 4.34Å; Y573-L668 HydrophobicContact CG-CD2 4.37Å
574A95.4Very high92.4Very high2 Ų231.9 Ų31.92%0.01719%0.185CC..EExtended strand (participates in β ladder)trans-132.2142.616400000110.5V596 L597 C598 F661 N662 W664A574-V596 HydrophobicContact CB-CB 4.33Å; A574-V596 HydrophobicContact CB-CG2 4.42Å; A574-L597 CarbonylContact C-O 3.56Å; A574-L597 WeakPolarHBondContact CA-O 3.22Å; A574-C598 WeakPolarHBondContact CB-SG 3.42Å; A574-F661 CarbonylContact O-C 3.54Å; A574-F661 WeakPolarHBondContact O-CA 3.34Å; A574-N662 HydrophobicContact CB-CB 3.86Å; A574-N662 PolarHBondContact N-O 2.9Å; A574-N662 PolarHBondContact O-N 2.94Å; A574-W664 HydrophobicContact CB-CZ3 4.49Å
575I97.3Very high91.7Very high0 Ų036.8 Ų36.80%021%0.208CC..EExtended strand (participates in β ladder)trans-138.2137.9-178.8-60.2160.7000108.2A565 Y573 V596 L597 V624 V626 F637 F661 L668A565-I575 HydrophobicContact CB-CD1 3.77Å; A565-I575 HydrophobicContact CB-CG1 4.41Å; A565-I575 HydrophobicContact CB-CG2 4.31Å; Y573-I575 HydrophobicContact CD2-CD1 3.63Å; Y573-I575 HydrophobicContact CD2-CG1 3.86Å; Y573-I575 HydrophobicContact CE2-CD1 3.51Å; Y573-I575 HydrophobicContact CE2-CG1 4.21Å; I575-V596 CarbonylContact O-C 3.57Å; I575-V596 VanDerWaalsContact O-CA 3.29Å; I575-V596 WeakPolarHBondContact O-CA 3.48Å; I575-V596 WeakPolarHBondContact O-CB 3.29Å; I575-L597 PolarHBondContact N-O 2.87Å; I575-L597 PolarHBondContact O-N 3.02Å; I575-V624 HydrophobicContact CD1-CB 4.2Å; I575-V624 HydrophobicContact CD1-CG2 4.16Å; I575-V626 HydrophobicContact CG2-CG2 3.92Å; I575-F637 WeakPolarHBondContact O-CE1 3.27Å; I575-F661 HydrophobicContact CG1-CD1 4.26Å; I575-F661 HydrophobicContact CG2-CD1 4.17Å; I575-F661 HydrophobicContact CG2-CE1 3.97Å; I575-L668 HydrophobicContact CD1-CD1 4.05Å; I575-L668 HydrophobicContact CG1-CD1 3.87Å
576G96.9Very high91.1Very high0 Ų040.1 Ų40.10%022%0.224CC..EExtended strand (participates in β ladder)trans163-137.6173.200000112.6W595 P659 V660G576-W595 WeakPolarHBondContact CA-O 3.23Å; G576-P659 WeakPolarHBondContact O-CA 3.33Å; G576-V660 PolarHBondContact N-O 3.14Å; G576-V660 PolarHBondContact O-N 2.96Å
577I97.4Very high90.4Very high0 Ų039.9 Ų39.90%022%0.219CC..EExtended strand (participates in β ladder)trans-129.4155.2-178.358.7170.7000113W563 S594 W595 L628 V635 F653 V657 C658W563-I577 HydrophobicContact CH2-CG2 3.53Å; W563-I577 HydrophobicContact CZ2-CG2 3.71Å; I577-S594 WeakPolarHBondContact O-CA 3.42Å; I577-W595 HydrophobicContact CD1-CE3 4.3Å; I577-W595 HydrophobicContact CG1-CB 4.14Å; I577-W595 HydrophobicContact CG1-CE3 4.13Å; I577-W595 PolarHBondContact N-O 2.99Å; I577-W595 PolarHBondContact O-N 3.12Å; I577-L628 HydrophobicContact CD1-CD1 4.19Å; I577-V635 HydrophobicContact CD1-CB 3.79Å; I577-V635 HydrophobicContact CD1-CG1 3.69Å; I577-V635 HydrophobicContact CD1-CG2 4.05Å; I577-V635 HydrophobicContact CG1-CB 4.42Å; I577-V635 HydrophobicContact CG1-CG1 4.08Å; I577-V635 HydrophobicContact CG1-CG2 4.29Å; I577-F653 HydrophobicContact CD1-CE1 3.68Å; I577-F653 HydrophobicContact CD1-CZ 3.84Å; I577-V657 HydrophobicContact CB-CB 4.4Å; I577-V657 HydrophobicContact CD1-CB 4.45Å; I577-V657 HydrophobicContact CD1-CG1 4.29Å; I577-V657 HydrophobicContact CD1-CG2 4.47Å; I577-C658 WeakPolarHBondContact CA-O 3.21Å
578A95.9Very high90Very high3 Ų339.4 Ų39.43%0.02522%0.216CC..EExtended strand (participates in β ladder)trans-146.7149.5172.900000112A582 A593 V657 C658 V660A578-A582 HydrophobicContact CB-CB 3.93Å; A578-A593 CarbonylContact C-O 3.49Å; A578-A593 VanDerWaalsContact CA-O 3.29Å; A578-A593 WeakPolarHBondContact CA-O 3.07Å; A578-V657 CarbonylContact O-C 3.46Å; A578-V657 WeakPolarHBondContact O-CA 3.43Å; A578-C658 PolarHBondContact N-O 3.04Å; A578-C658 PolarHBondContact O-N 2.86Å; A578-C658 PolarHBondContact O-SG 2.75Å; A578-C658 VanDerWaalsContact O-SG 3.38Å; A578-V660 HydrophobicContact CB-CB 4.2Å; A578-V660 HydrophobicContact CB-CG1 3.97Å
579Y95.3Very high90.1Very high17 Ų1737.7 Ų37.77%0.06720%0.198CC..EExtended strand (participates in β ladder)trans-67.7154.8167.5-65.9-41.9000111.2S581 A582 A593 W595 F653 I654 Q655 V657Y579-S581 PolarHBondContact O-N 2.83Å; Y579-S581 VanDerWaalsContact O-N 3.1Å; Y579-A582 WeakPolarHBondContact O-CB 3.4Å; Y579-A582 PolarHBondContact O-N 2.77Å; Y579-A593 HydrophobicContact CD2-CB 4.06Å; Y579-A593 PolarHBondContact N-O 2.87Å; Y579-W595 HydrophobicContact CD2-CH2 4.22Å; Y579-W595 HydrophobicContact CD2-CZ3 4.31Å; Y579-W595 HydrophobicContact CE1-CH2 4.36Å; Y579-W595 HydrophobicContact CE1-CZ3 4.31Å; Y579-W595 AromaticContact CE2-CH2 3.6Å; Y579-W595 HydrophobicContact CE2-CH2 3.6Å; Y579-W595 HydrophobicContact CE2-CZ3 4.06Å; Y579-W595 AromaticContact CZ-CH2 3.67Å; Y579-F653 HydrophobicContact CE1-CD1 4.16Å; Y579-F653 WeakPolarHBondContact OH-CA 3.44Å; Y579-I654 HydrophobicContact CE2-CG1 4.04Å; Y579-I654 PolarHBondContact OH-N 3.24Å; Y579-I654 VanDerWaalsContact OH-N 3.13Å; Y579-Q655 HydrophobicContact CD1-CB 3.62Å; Y579-Q655 WeakPolarHBondContact CD1-O 3.25Å; Y579-Q655 HydrophobicContact CE1-CB 3.92Å; Y579-Q655 WeakPolarHBondContact CE1-O 3.11Å; Y579-Q655 HydrophobicContact CG-CB 4.02Å; Y579-V657 HydrophobicContact CD1-CG1 3.5Å; Y579-V657 HydrophobicContact CE1-CG1 3.58Å
580K87.2Confident90.3Very high135 Ų13539.6 Ų39.659%0.58719%0.191SC*.THydrogen-bonded Turntrans-53.9-29.4171.7-168.8172.4-179-179.60113.4Y555 A582Y555-K580 HydrophobicContact CD1-CB 4.06Å; Y555-K580 HydrophobicContact CD1-CG 4.5Å; Y555-K580 HydrophobicContact CE1-CB 3.52Å; Y555-K580 HydrophobicContact CE1-CD 4.06Å; Y555-K580 HydrophobicContact CE1-CG 3.69Å; K580-A582 VanDerWaalsContact C-N 3.29Å; K580-A582 PolarHBondContact O-N 2.99Å
581S88.3Confident90.2Very high68 Ų6840.4 Ų40.448%0.47620%0.195SC..THydrogen-bonded Turntrans-790.9177.869.10000115.1Y579 Q655Y579-S581 PolarHBondContact O-N 2.83Å; Y579-S581 VanDerWaalsContact O-N 3.1Å; S581-Q655 PolarHBondContact OG-NE2 2.91Å; S581-Q655 PolarHBondContact OG-OE1 2.7Å
582A88.9Confident90.2Very high19 Ų1942 Ų4216%0.15721%0.208CC..  trans-66.4129.5-173.200000113.2A578 Y579 K580 K584 A593A578-A582 HydrophobicContact CB-CB 3.93Å; Y579-A582 WeakPolarHBondContact O-CB 3.4Å; Y579-A582 PolarHBondContact O-N 2.77Å; K580-A582 VanDerWaalsContact C-N 3.29Å; K580-A582 PolarHBondContact O-N 2.99Å; A582-K584 WeakPolarHBondContact O-CG 3.33Å; A582-K584 PolarHBondContact O-N 2.8Å; A582-A593 HydrophobicContact CB-CB 4.03Å
583P86.9Confident90.2Very high42 Ų4237 Ų3727%0.27319%0.191SC..  trans-54.7105178.4-31.536.2000115.8H585 E586P583-H585 PolarHBondContact O-N 3Å; P583-H585 VanDerWaalsContact O-N 3.16Å; P583-E586 HydrophobicContact CB-CB 4.21Å; P583-E586 HydrophobicContact CB-CG 3.74Å; P583-E586 WeakPolarHBondContact CB-OE2 3.47Å; P583-E586 PolarHBondContact O-N 2.85Å
584K86Confident90.2Very high37 Ų3736.9 Ų36.916%0.16119%0.191CC..THydrogen-bonded Turntrans-73.2-1.3-179.9-53.3-172.7-179.5-178.60114.9D540 F542 S543 A582D540-K584 WeakPolarHBondContact O-CD 3.37Å; D540-K584 PolarHBondContact O-NZ 3.08Å; D540-K584 IonicContact OD1-NZ 2.92Å; D540-K584 PolarHBondContact OD1-NZ 3.13Å; F542-K584 VanDerWaalsContact CA-O 3.31Å; F542-K584 WeakPolarHBondContact CA-O 3.47Å; F542-K584 HydrophobicContact CD1-CB 4.05Å; F542-K584 WeakPolarHBondContact CD1-O 3.32Å; F542-K584 HydrophobicContact CE1-CB 4.27Å; F542-K584 HydrophobicContact CE1-CG 4.46Å; F542-K584 HydrophobicContact CG-CB 4.36Å; S543-K584 PolarHBondContact N-O 2.84Å; S543-K584 VanDerWaalsContact N-O 3.11Å; A582-K584 WeakPolarHBondContact O-CG 3.33Å; A582-K584 PolarHBondContact O-N 2.8Å
585H83.3Confident90.3Very high118 Ų11837.4 Ų37.455%0.54619%0.192SC..THydrogen-bonded Turntrans-99.9-6.8174.857.8-93.3000113.3S544 P583S544-H585 WeakPolarHBondContact CB-O 3.44Å; S544-H585 PolarHBondContact OG-O 2.99Å; P583-H585 PolarHBondContact O-N 3Å; P583-H585 VanDerWaalsContact O-N 3.16Å
586E83.3Confident90.3Very high70 Ų7037.4 Ų37.433%0.32719%0.192SC..SBendtrans-104.2-175.9-177-59.5-168.5139.400113.2S547 P583 N591S547-E586 WeakPolarHBondContact CB-O 3.06Å; S547-E586 PolarHBondContact OG-O 3.02Å; P583-E586 HydrophobicContact CB-CB 4.21Å; P583-E586 HydrophobicContact CB-CG 3.74Å; P583-E586 WeakPolarHBondContact CB-OE2 3.47Å; P583-E586 PolarHBondContact O-N 2.85Å; E586-N591 PolarHBondContact OE2-ND2 2.97Å
587W81.7Confident90.3Very high57 Ų5737.4 Ų37.422%0.21619%0.192CC..  trans-85.4131164.7-78.849.5000110S546 K590 W664S546-W587 VanDerWaalsContact O-CZ2 3.31Å; S546-W587 WeakPolarHBondContact O-CZ2 3.37Å; S546-W587 PolarHBondContact O-NE1 2.98Å; S546-W587 PolarHBondContact OG-NE1 3.1Å; W587-K590 HydrophobicContact CB-CD 3.85Å; W587-K590 HydrophobicContact CB-CG 3.82Å; W587-K590 HydrophobicContact CG-CD 4.49Å; W587-K590 WeakPolarHBondContact O-CB 3.4Å; W587-K590 PolarHBondContact O-N 3.43Å; W587-K590 VanDerWaalsContact O-N 3.1Å; W587-W664 HydrophobicContact CD2-CZ2 4.17Å; W587-W664 HydrophobicContact CE3-CH2 4.18Å; W587-W664 HydrophobicContact CE3-CZ2 4.03Å; W587-W664 HydrophobicContact CH2-CH2 4.32Å; W587-W664 AromaticContact CH2-CZ2 3.62Å; W587-W664 HydrophobicContact CH2-CZ2 3.62Å; W587-W664 AromaticContact CZ2-CZ2 3.76Å; W587-W664 HydrophobicContact CZ2-CZ2 3.76Å; W587-W664 HydrophobicContact CZ3-CH2 4.02Å; W587-W664 AromaticContact CZ3-CZ2 3.76Å; W587-W664 HydrophobicContact CZ3-CZ2 3.76Å
588I87.2Confident90.2Very high11 Ų1137.5 Ų37.56%0.05619%0.193CC..THydrogen-bonded Turntrans-61.5138.6174.4-57.6151.6000109.1F542 K590 V596 V660 N662F542-I588 HydrophobicContact CE1-CD1 4.08Å; F542-I588 HydrophobicContact CE1-CG1 4.16Å; F542-I588 HydrophobicContact CZ-CD1 4.18Å; I588-K590 VanDerWaalsContact C-N 3.35Å; I588-V596 HydrophobicContact CG2-CB 4.49Å; I588-V596 HydrophobicContact CG2-CG1 3.45Å; I588-V596 VanDerWaalsContact CG2-CG1 3.45Å; I588-V596 HydrophobicContact CG2-CG2 4.19Å; I588-V660 HydrophobicContact CD1-CG2 3.45Å; I588-V660 VanDerWaalsContact CD1-CG2 3.45Å; I588-V660 HydrophobicContact CG1-CG2 4.15Å; I588-V660 HydrophobicContact CG2-CG1 3.81Å; I588-V660 HydrophobicContact CG2-CG2 4.47Å; I588-N662 HydrophobicContact CD1-CB 4.03Å
589G86.7Confident90.1Very high0 Ų039.1 Ų39.10%020%0.199CC..THydrogen-bonded Turntrans85.4-11.5-171.300000115S594 R607 H608 N609 S610G589-S594 PolarHBondContact N-OG 3.04Å; G589-R607 WeakPolarHBondContact O-CG 3.3Å; G589-H608 CarbonylContact O-C 3.56Å; G589-H608 WeakPolarHBondContact O-CA 3.44Å; G589-N609 PolarHBondContact O-N 2.92Å; G589-S610 PolarHBondContact O-N 2.81Å
590K87.6Confident89.9Confident95 Ų9540.3 Ų40.341%0.41321%0.209SC..SBendtrans-78.4-20.1176.5-70.6-159.3-179.5-169.40114.4W587 I588 N609 S610W587-K590 HydrophobicContact CB-CD 3.85Å; W587-K590 HydrophobicContact CB-CG 3.82Å; W587-K590 HydrophobicContact CG-CD 4.49Å; W587-K590 WeakPolarHBondContact O-CB 3.4Å; W587-K590 PolarHBondContact O-N 3.43Å; W587-K590 VanDerWaalsContact O-N 3.1Å; I588-K590 VanDerWaalsContact C-N 3.35Å; K590-N609 CarbonylContact O-C 3.49Å; K590-S610 VanDerWaalsContact CA-OG 3.32Å; K590-S610 WeakPolarHBondContact CA-OG 3.36Å; K590-S610 WeakPolarHBondContact CB-OG 3.37Å; K590-S610 PolarHBondContact O-N 2.88Å; K590-S610 VanDerWaalsContact O-N 3.12Å; K590-S610 PolarHBondContact O-OG 2.83Å
591N88.6Confident90.1Very high18 Ų1838 Ų3810%0.09620%0.203CC..SBendtrans-109.9167.6176.350.261.3000111.2E586 A593 S594 N609E586-N591 PolarHBondContact OE2-ND2 2.97Å; N591-A593 PolarHBondContact O-N 3.24Å; N591-A593 PolarHBondContact OD1-N 2.98Å; N591-S594 PolarHBondContact OD1-OG 2.67Å; N591-N609 WeakPolarHBondContact O-CA 3.34Å; N591-N609 PolarHBondContact O-N 2.84Å; N591-N609 VanDerWaalsContact O-N 3.15Å
592S91.6Very high90.1Very high72 Ų7240.6 Ų40.650%0.50321%0.211SC..THydrogen-bonded Turntrans-72.4-0.8177.753.20000114.6W595 H608S592-W595 WeakPolarHBondContact O-CH2 3.36Å; S592-H608 PolarHBondContact O-CE1 3.34Å
593A93.6Very high90.3Very high10 Ų1042.8 Ų42.88%0.08323%0.226CC..THydrogen-bonded Turntrans-10011.4-176.500000113.6A578 Y579 A582 N591A578-A593 CarbonylContact C-O 3.49Å; A578-A593 VanDerWaalsContact CA-O 3.29Å; A578-A593 WeakPolarHBondContact CA-O 3.07Å; Y579-A593 HydrophobicContact CD2-CB 4.06Å; Y579-A593 PolarHBondContact N-O 2.87Å; A582-A593 HydrophobicContact CB-CB 4.03Å; N591-A593 PolarHBondContact O-N 3.24Å; N591-A593 PolarHBondContact OD1-N 2.98Å
594S94.9Very high90.7Very high1 Ų141.9 Ų41.91%0.00722%0.217CC..EExtended strand (participates in β ladder)trans-153.8150.1-179.248.80000114.1I577 G589 N591 H608I577-S594 WeakPolarHBondContact O-CA 3.42Å; G589-S594 PolarHBondContact N-OG 3.04Å; N591-S594 PolarHBondContact OD1-OG 2.67Å; S594-H608 PolarHBondContact O-ND1 2.92Å
595W97.4Very high91.2Very high12 Ų1240.8 Ų40.85%0.04521%0.213CC..EExtended strand (participates in β ladder)trans-137.4117.1-177.2-61.9-98.2000108.7G576 I577 Y579 S592 H608 V635 F649 V651G576-W595 WeakPolarHBondContact CA-O 3.23Å; I577-W595 HydrophobicContact CD1-CE3 4.3Å; I577-W595 HydrophobicContact CG1-CB 4.14Å; I577-W595 HydrophobicContact CG1-CE3 4.13Å; I577-W595 PolarHBondContact N-O 2.99Å; I577-W595 PolarHBondContact O-N 3.12Å; Y579-W595 HydrophobicContact CD2-CH2 4.22Å; Y579-W595 HydrophobicContact CD2-CZ3 4.31Å; Y579-W595 HydrophobicContact CE1-CH2 4.36Å; Y579-W595 HydrophobicContact CE1-CZ3 4.31Å; Y579-W595 AromaticContact CE2-CH2 3.6Å; Y579-W595 HydrophobicContact CE2-CH2 3.6Å; Y579-W595 HydrophobicContact CE2-CZ3 4.06Å; Y579-W595 AromaticContact CZ-CH2 3.67Å; S592-W595 WeakPolarHBondContact O-CH2 3.36Å; W595-H608 AromaticContact CD1-CE1 3.96Å; W595-H608 AromaticContact CD1-CG 3.54Å; W595-H608 AromaticContact CD1-ND1 3.39Å; W595-H608 AromaticContact CD2-ND1 3.83Å; W595-H608 AromaticContact CE2-CE1 3.32Å; W595-H608 AromaticContact CE2-ND1 3.39Å; W595-H608 HydrophobicContact CG-CB 4.49Å; W595-H608 AromaticContact CG-ND1 3.81Å; W595-H608 AromaticContact CZ2-CE1 3.46Å; W595-H608 VanDerWaalsContact CZ2-CE1 3.46Å; W595-H608 WeakPolarHBondContact CZ2-CE1 3.37Å; W595-H608 AromaticContact CZ2-ND1 3.97Å; W595-H608 AromaticContact NE1-CD2 3.82Å; W595-H608 AromaticContact NE1-CE1 3.2Å; W595-H608 PolarHBondContact NE1-CE1 3.1Å; W595-H608 AromaticContact NE1-CG 3.49Å; W595-H608 AromaticContact NE1-ND1 3.11Å; W595-H608 PolarHBondContact NE1-ND1 3.17Å; W595-H608 VanDerWaalsContact NE1-ND1 3.11Å; W595-H608 AromaticContact NE1-NE2 3.67Å; W595-V635 HydrophobicContact CB-CG1 4.16Å; W595-F649 HydrophobicContact CB-CD2 3.8Å; W595-F649 HydrophobicContact CB-CE2 4Å; W595-F649 HydrophobicContact CB-CG 4.36Å; W595-F649 AromaticContact CD1-CD1 3.91Å; W595-F649 AromaticContact CD1-CD2 3.97Å; W595-F649 AromaticContact CD1-CG 3.65Å; W595-F649 HydrophobicContact CG-CD2 4.29Å; W595-F649 HydrophobicContact CG-CG 4.38Å; W595-V651 HydrophobicContact CD2-CG2 4.16Å; W595-V651 HydrophobicContact CG-CG2 4.29Å; W595-V651 HydrophobicContact CH2-CG1 3.8Å; W595-V651 HydrophobicContact CZ2-CB 4.42Å; W595-V651 HydrophobicContact CZ2-CG1 3.37Å; W595-V651 HydrophobicContact CZ2-CG2 4.12Å
596V97.1Very high91.8Very high0 Ų035.3 Ų35.30%019%0.188CC..EExtended strand (participates in β ladder)trans-141.5143.8-172.6-73.10000113.7A574 I575 I588 V606 R607 V660A574-V596 HydrophobicContact CB-CB 4.33Å; A574-V596 HydrophobicContact CB-CG2 4.42Å; I575-V596 CarbonylContact O-C 3.57Å; I575-V596 VanDerWaalsContact O-CA 3.29Å; I575-V596 WeakPolarHBondContact O-CA 3.48Å; I575-V596 WeakPolarHBondContact O-CB 3.29Å; I588-V596 HydrophobicContact CG2-CB 4.49Å; I588-V596 HydrophobicContact CG2-CG1 3.45Å; I588-V596 VanDerWaalsContact CG2-CG1 3.45Å; I588-V596 HydrophobicContact CG2-CG2 4.19Å; V596-V606 CarbonylContact O-C 3.47Å; V596-V606 WeakPolarHBondContact O-CA 3.38Å; V596-R607 HydrophobicContact CG2-CB 4.26Å; V596-R607 PolarHBondContact N-O 2.72Å; V596-R607 VanDerWaalsContact N-O 3.14Å; V596-R607 PolarHBondContact O-N 2.76Å; V596-V660 HydrophobicContact CG1-CG1 3.99Å
597L97.3Very high92.4Very high0 Ų032.6 Ų32.60%018%0.175CC..EExtended strand (participates in β ladder)trans-84.8133.9158.2-177.3153.3000108.7Y573 A574 I575 W604 V606 I615 V624 F637 L646Y573-L597 HydrophobicContact CE2-CD2 4.37Å; A574-L597 CarbonylContact C-O 3.56Å; A574-L597 WeakPolarHBondContact CA-O 3.22Å; I575-L597 PolarHBondContact N-O 2.87Å; I575-L597 PolarHBondContact O-N 3.02Å; L597-W604 HydrophobicContact CD2-CE3 4Å; L597-W604 HydrophobicContact CD2-CZ3 3.98Å; L597-V606 HydrophobicContact CB-CG1 4.29Å; L597-V606 HydrophobicContact CG-CG1 4.37Å; L597-I615 HydrophobicContact CD1-CD1 3.8Å; L597-I615 HydrophobicContact CG-CD1 4.2Å; L597-V624 HydrophobicContact CD2-CG2 4.44Å; L597-F637 HydrophobicContact CB-CD1 3.64Å; L597-F637 HydrophobicContact CB-CD2 4.37Å; L597-F637 HydrophobicContact CB-CE1 3.77Å; L597-F637 HydrophobicContact CB-CE2 4.48Å; L597-F637 HydrophobicContact CB-CG 3.96Å; L597-F637 HydrophobicContact CB-CZ 4.2Å; L597-F637 HydrophobicContact CD1-CB 3.77Å; L597-F637 HydrophobicContact CD1-CD1 4.18Å; L597-F637 HydrophobicContact CD1-CG 4.04Å; L597-L646 HydrophobicContact CD1-CB 4.24Å; L597-L646 HydrophobicContact CD1-CD1 3.76Å
598C95.1Very high93.1Very high2 Ų232 Ų321%0.01417%0.174CC..EExtended strand (participates in β ladder)trans-126.9141.3-176.9-64.80000111.5Y573 A574 W604 V605 R607Y573-C598 WeakPolarHBondContact O-CA 3.32Å; A574-C598 WeakPolarHBondContact CB-SG 3.42Å; C598-W604 WeakPolarHBondContact O-CA 3.29Å; C598-V605 WeakPolarHBondContact CA-O 3.42Å; C598-V605 HydrophobicContact CB-CG2 3.9Å; C598-V605 WeakPolarHBondContact CB-O 3.45Å; C598-V605 PolarHBondContact N-O 3.17Å; C598-V605 PolarHBondContact O-N 2.87Å; C598-R607 PolarHBondContact SG-NH1 3.15Å
599R93.9Very high93.4Very high38 Ų3835.2 Ų35.214%0.14319%0.192CC..EExtended strand (participates in β ladder)trans-116.9130.7167.8-170.6-175.3177.5150.45.6109.4W572 Y573 N601 W604W572-R599 WeakPolarHBondContact CA-O 3.45Å; Y573-R599 HydrophobicContact CD1-CB 4.17Å; Y573-R599 HydrophobicContact CD2-CB 4.29Å; Y573-R599 HydrophobicContact CE1-CB 3.78Å; Y573-R599 HydrophobicContact CE1-CG 4.34Å; Y573-R599 HydrophobicContact CE2-CB 3.89Å; Y573-R599 HydrophobicContact CG-CB 4.42Å; Y573-R599 PolarHBondContact N-O 2.81Å; Y573-R599 PolarHBondContact O-N 3.14Å; R599-N601 PolarHBondContact NE-O 2.88Å; R599-N601 PolarHBondContact NH2-O 2.99Å; R599-W604 HydrophobicContact CB-CD2 4.23Å; R599-W604 HydrophobicContact CB-CE3 3.83Å; R599-W604 HydrophobicContact CB-CH2 4.45Å; R599-W604 HydrophobicContact CB-CZ3 3.96Å; R599-W604 HydrophobicContact CG-CD2 3.92Å; R599-W604 HydrophobicContact CG-CE3 3.99Å; R599-W604 HydrophobicContact CG-CH2 4.21Å; R599-W604 HydrophobicContact CG-CZ2 4.13Å; R599-W604 HydrophobicContact CG-CZ3 4.15Å; R599-W604 VanDerWaalsContact NH1-CZ2 3.32Å
600C92.1Very high93.6Very high41 Ų4138.8 Ų38.828%0.27722%0.217SC..EExtended strand (participates in β ladder)trans-130.293173.9-64.60000109N602 S603C600-N602 PolarHBondContact O-N 2.93Å; C600-S603 PolarHBondContact N-O 2.86Å; C600-S603 WeakPolarHBondContact O-CB 3.37Å; C600-S603 PolarHBondContact O-N 2.9Å
601N90.7Very high93.9Very high87 Ų8742 Ų4247%0.46523%0.23SC..THydrogen-bonded Turntrans60.5-99-170.8-165.841.7000112.5T571 R599T571-N601 WeakPolarHBondContact O-CA 3.42Å; T571-N601 PolarHBondContact O-N 2.8Å; R599-N601 PolarHBondContact NE-O 2.88Å; R599-N601 PolarHBondContact NH2-O 2.99Å
602N88.6Confident94.2Very high122 Ų12246.2 Ų46.265%0.65225%0.25SC*.THydrogen-bonded Turntrans-106.9-10.8175.8-67.4-4.6000112.7C600C600-N602 PolarHBondContact O-N 2.93Å
603S92.3Very high94.5Very high66 Ų6647.3 Ų47.346%0.46225%0.249SC..EExtended strand (participates in β ladder)trans-79.7135.9173.6179.90000109.9C600C600-S603 PolarHBondContact N-O 2.86Å; C600-S603 WeakPolarHBondContact O-CB 3.37Å; C600-S603 PolarHBondContact O-N 2.9Å
604W95.3Very high94.6Very high23 Ų2350.5 Ų50.59%0.08728%0.276CS..EExtended strand (participates in β ladder)trans-123.3127.1173.5-62.188.4000108.7I567 Y573 L597 C598 R599 I615 P617 L621I567-W604 HydrophobicContact CD1-CH2 4.43Å; Y573-W604 HydrophobicContact CE2-CZ3 4.46Å; Y573-W604 WeakPolarHBondContact OH-CH2 3.35Å; Y573-W604 WeakPolarHBondContact OH-CZ3 3.44Å; L597-W604 HydrophobicContact CD2-CE3 4Å; L597-W604 HydrophobicContact CD2-CZ3 3.98Å; C598-W604 WeakPolarHBondContact O-CA 3.29Å; R599-W604 HydrophobicContact CB-CD2 4.23Å; R599-W604 HydrophobicContact CB-CE3 3.83Å; R599-W604 HydrophobicContact CB-CH2 4.45Å; R599-W604 HydrophobicContact CB-CZ3 3.96Å; R599-W604 HydrophobicContact CG-CD2 3.92Å; R599-W604 HydrophobicContact CG-CE3 3.99Å; R599-W604 HydrophobicContact CG-CH2 4.21Å; R599-W604 HydrophobicContact CG-CZ2 4.13Å; R599-W604 HydrophobicContact CG-CZ3 4.15Å; R599-W604 VanDerWaalsContact NH1-CZ2 3.32Å; W604-I615 HydrophobicContact CB-CD1 4.45Å; W604-I615 HydrophobicContact CB-CG1 3.84Å; W604-I615 PolarHBondContact O-N 3.41Å; W604-I615 VanDerWaalsContact O-N 3.08Å; W604-P617 HydrophobicContact CB-CG 4.1Å; W604-P617 HydrophobicContact CD2-CG 3.75Å; W604-P617 HydrophobicContact CE3-CG 3.96Å; W604-P617 HydrophobicContact CG-CG 3.86Å; W604-P617 HydrophobicContact CZ3-CG 4.49Å; W604-L621 HydrophobicContact CE3-CD2 4.44Å; W604-L621 HydrophobicContact CH2-CB 4.22Å; W604-L621 HydrophobicContact CH2-CD2 3.35Å; W604-L621 HydrophobicContact CH2-CG 3.78Å; W604-L621 HydrophobicContact CZ2-CB 4.39Å; W604-L621 HydrophobicContact CZ2-CD2 4.04Å; W604-L621 HydrophobicContact CZ2-CG 4.43Å; W604-L621 HydrophobicContact CZ3-CD2 3.59Å; W604-L621 HydrophobicContact CZ3-CG 4.42Å
605V96.3Very high94.6Very high14 Ų1451.6 Ų51.69%0.08528%0.281CS..EExtended strand (participates in β ladder)trans-138.1147.4178.2-590000110.1C598 E612 L613C598-V605 WeakPolarHBondContact CA-O 3.42Å; C598-V605 HydrophobicContact CB-CG2 3.9Å; C598-V605 WeakPolarHBondContact CB-O 3.45Å; C598-V605 PolarHBondContact N-O 3.17Å; C598-V605 PolarHBondContact O-N 2.87Å; V605-E612 HydrophobicContact CB-CB 4.5Å; V605-L613 CarbonylContact C-O 3.51Å; V605-L613 WeakPolarHBondContact CA-O 3.49Å
606V97Very high94.4Very high2 Ų259.7 Ų59.71%0.01232%0.32CS..EExtended strand (participates in β ladder)trans-98.3137162.3-630000108.7V596 L597 E612 L613 I615 H647 F649V596-V606 CarbonylContact O-C 3.47Å; V596-V606 WeakPolarHBondContact O-CA 3.38Å; L597-V606 HydrophobicContact CB-CG1 4.29Å; L597-V606 HydrophobicContact CG-CG1 4.37Å; V606-E612 WeakPolarHBondContact O-CA 3.45Å; V606-L613 HydrophobicContact CG2-CB 3.79Å; V606-L613 HydrophobicContact CG2-CD2 4.17Å; V606-L613 HydrophobicContact CG2-CG 4.29Å; V606-L613 PolarHBondContact N-O 3.06Å; V606-L613 PolarHBondContact O-N 2.98Å; V606-I615 HydrophobicContact CG1-CD1 3.94Å; V606-I615 HydrophobicContact CG1-CG2 4.35Å; V606-I615 HydrophobicContact CG2-CG2 4.44Å; V606-H647 HydrophobicContact CG1-CB 3.76Å; V606-H647 HydrophobicContact CG2-CB 4.43Å; V606-F649 HydrophobicContact CB-CE2 4.15Å; V606-F649 HydrophobicContact CB-CZ 3.76Å; V606-F649 HydrophobicContact CG2-CZ 4.13Å
607R95.7Very high94Very high13 Ų1360.3 Ų60.35%0.04932%0.324CS..EExtended strand (participates in β ladder)trans-132.2129.8-170.6-171.6-169.7-73.5108.26.7112G589 V596 C598 K611 E612G589-R607 WeakPolarHBondContact O-CG 3.3Å; V596-R607 HydrophobicContact CG2-CB 4.26Å; V596-R607 PolarHBondContact N-O 2.72Å; V596-R607 VanDerWaalsContact N-O 3.14Å; V596-R607 PolarHBondContact O-N 2.76Å; C598-R607 PolarHBondContact SG-NH1 3.15Å; R607-K611 WeakPolarHBondContact CA-O 3.29Å; R607-K611 WeakPolarHBondContact CG-O 3.12Å; R607-E612 HydrophobicContact CB-CG 4.2Å; R607-E612 HydrophobicContact CG-CG 3.83Å; R607-E612 IonicContact CZ-OE1 3.29Å; R607-E612 VanDerWaalsContact NE-CD 3.34Å; R607-E612 IonicContact NE-OE1 3.37Å; R607-E612 PolarHBondContact NE-OE1 3.33Å; R607-E612 IonicContact NH2-OE1 3.61Å; R607-E612 PolarHBondContact NH2-OE1 3.04Å; R607-E612 IonicContact NH2-OE2 2.7Å; R607-E612 PolarHBondContact NH2-OE2 2.91Å
608H95.4Very high93.5Very high45 Ų4562.1 Ų62.121%0.20834%0.336CS..EExtended strand (participates in β ladder)trans-151.2139.1171.6169.668.6000110.1G589 S592 S594 W595 S610 K611 F649G589-H608 CarbonylContact O-C 3.56Å; G589-H608 WeakPolarHBondContact O-CA 3.44Å; S592-H608 PolarHBondContact O-CE1 3.34Å; S594-H608 PolarHBondContact O-ND1 2.92Å; W595-H608 AromaticContact CD1-CE1 3.96Å; W595-H608 AromaticContact CD1-CG 3.54Å; W595-H608 AromaticContact CD1-ND1 3.39Å; W595-H608 AromaticContact CD2-ND1 3.83Å; W595-H608 AromaticContact CE2-CE1 3.32Å; W595-H608 AromaticContact CE2-ND1 3.39Å; W595-H608 HydrophobicContact CG-CB 4.49Å; W595-H608 AromaticContact CG-ND1 3.81Å; W595-H608 AromaticContact CZ2-CE1 3.46Å; W595-H608 VanDerWaalsContact CZ2-CE1 3.46Å; W595-H608 WeakPolarHBondContact CZ2-CE1 3.37Å; W595-H608 AromaticContact CZ2-ND1 3.97Å; W595-H608 AromaticContact NE1-CD2 3.82Å; W595-H608 AromaticContact NE1-CE1 3.2Å; W595-H608 PolarHBondContact NE1-CE1 3.1Å; W595-H608 AromaticContact NE1-CG 3.49Å; W595-H608 AromaticContact NE1-ND1 3.11Å; W595-H608 PolarHBondContact NE1-ND1 3.17Å; W595-H608 VanDerWaalsContact NE1-ND1 3.11Å; W595-H608 AromaticContact NE1-NE2 3.67Å; H608-S610 PolarHBondContact O-N 2.5Å; H608-S610 VanDerWaalsContact O-N 3.17Å; H608-K611 PolarHBondContact N-O 3.16Å; H608-K611 VanDerWaalsContact N-O 3.14Å; H608-K611 WeakPolarHBondContact O-CB 3.41Å; H608-K611 PolarHBondContact O-N 2.88Å; H608-F649 HydrophobicContact CB-CD1 4.44Å; H608-F649 HydrophobicContact CB-CE1 3.81Å; H608-F649 HydrophobicContact CB-CZ 4.08Å
609N94.1Very high92.9Very high79 Ų7968.5 Ų68.542%0.42238%0.377SS..THydrogen-bonded Turntrans47.543178.4-160.622.8000114.3G589 K590 N591 K611G589-N609 PolarHBondContact O-N 2.92Å; K590-N609 CarbonylContact O-C 3.49Å; N591-N609 WeakPolarHBondContact O-CA 3.34Å; N591-N609 PolarHBondContact O-N 2.84Å; N591-N609 VanDerWaalsContact O-N 3.15Å; N609-K611 PolarHBondContact O-N 2.92Å
610S91.8Very high92.3Very high75 Ų7573.9 Ų73.952%0.52440%0.404SS..THydrogen-bonded Turntrans606.4-174.8-69.70000116.2G589 K590 H608G589-S610 PolarHBondContact O-N 2.81Å; K590-S610 VanDerWaalsContact CA-OG 3.32Å; K590-S610 WeakPolarHBondContact CA-OG 3.36Å; K590-S610 WeakPolarHBondContact CB-OG 3.37Å; K590-S610 PolarHBondContact O-N 2.88Å; K590-S610 VanDerWaalsContact O-N 3.12Å; K590-S610 PolarHBondContact O-OG 2.83Å; H608-S610 PolarHBondContact O-N 2.5Å; H608-S610 VanDerWaalsContact O-N 3.17Å
611K93.9Very high92.2Very high161 Ų16172.3 Ų72.370%0.739%0.393SS*.EExtended strand (participates in β ladder)trans-83.5140.2165-59.9-178.2-179.9-178.90109.1R607 H608 N609R607-K611 WeakPolarHBondContact CA-O 3.29Å; R607-K611 WeakPolarHBondContact CG-O 3.12Å; H608-K611 PolarHBondContact N-O 3.16Å; H608-K611 VanDerWaalsContact N-O 3.14Å; H608-K611 WeakPolarHBondContact O-CB 3.41Å; H608-K611 PolarHBondContact O-N 2.88Å; N609-K611 PolarHBondContact O-N 2.92Å
612E95.1Very high92.2Very high108 Ų10877 Ų7751%0.50540%0.404SS..EExtended strand (participates in β ladder)trans-124.8133.7175.6-67.8-177.4-159.400109V605 V606 R607V605-E612 HydrophobicContact CB-CB 4.5Å; V606-E612 WeakPolarHBondContact O-CA 3.45Å; R607-E612 HydrophobicContact CB-CG 4.2Å; R607-E612 HydrophobicContact CG-CG 3.83Å; R607-E612 IonicContact CZ-OE1 3.29Å; R607-E612 VanDerWaalsContact NE-CD 3.34Å; R607-E612 IonicContact NE-OE1 3.37Å; R607-E612 PolarHBondContact NE-OE1 3.33Å; R607-E612 IonicContact NH2-OE1 3.61Å; R607-E612 PolarHBondContact NH2-OE1 3.04Å; R607-E612 IonicContact NH2-OE2 2.7Å; R607-E612 PolarHBondContact NH2-OE2 2.91Å
613L96Very high92.5Very high95 Ų9575 Ų7550%0.49739%0.388SS..EExtended strand (participates in β ladder)trans-120.6125.4171.7172.867.9000107.8V605 V606V605-L613 CarbonylContact C-O 3.51Å; V605-L613 WeakPolarHBondContact CA-O 3.49Å; V606-L613 HydrophobicContact CG2-CB 3.79Å; V606-L613 HydrophobicContact CG2-CD2 4.17Å; V606-L613 HydrophobicContact CG2-CG 4.29Å; V606-L613 PolarHBondContact N-O 3.06Å; V606-L613 PolarHBondContact O-N 2.98Å
614A96.3Very high92.7Very high77 Ų7771.9 Ų71.964%0.63637%0.366SS*.EExtended strand (participates in β ladder)trans-70.9143174.700000110.8
615I95.8Very high92.7Very high23 Ų2370.8 Ų70.812%0.11836%0.361CS..  trans-133158.1174.456.9163.7000109.3L597 W604 V606 P617 L646L597-I615 HydrophobicContact CD1-CD1 3.8Å; L597-I615 HydrophobicContact CG-CD1 4.2Å; W604-I615 HydrophobicContact CB-CD1 4.45Å; W604-I615 HydrophobicContact CB-CG1 3.84Å; W604-I615 PolarHBondContact O-N 3.41Å; W604-I615 VanDerWaalsContact O-N 3.08Å; V606-I615 HydrophobicContact CG1-CD1 3.94Å; V606-I615 HydrophobicContact CG1-CG2 4.35Å; V606-I615 HydrophobicContact CG2-CG2 4.44Å; I615-P617 HydrophobicContact CD1-CG 3.94Å; I615-P617 HydrophobicContact CG1-CG 4.24Å; I615-P617 WeakPolarHBondContact O-CD 3.11Å; I615-L646 HydrophobicContact CD1-CB 4.25Å
616E91.7Very high92.8Very high183 Ų18370.1 Ų70.186%0.85536%0.357SS*.  trans-122.979.3-179.8-62.2-168.2160.800111.5
617P89.9Confident92.8Very high13 Ų1370.1 Ų70.18%0.08436%0.358CS..  trans-69.7160.5174.9-17.332.6000112.5W604 I615 L621 L646W604-P617 HydrophobicContact CB-CG 4.1Å; W604-P617 HydrophobicContact CD2-CG 3.75Å; W604-P617 HydrophobicContact CE3-CG 3.96Å; W604-P617 HydrophobicContact CG-CG 3.86Å; W604-P617 HydrophobicContact CZ3-CG 4.49Å; I615-P617 HydrophobicContact CD1-CG 3.94Å; I615-P617 HydrophobicContact CG1-CG 4.24Å; I615-P617 WeakPolarHBondContact O-CD 3.11Å; P617-L621 HydrophobicContact CB-CB 4.48Å; P617-L621 HydrophobicContact CB-CD2 3.5Å; P617-L621 HydrophobicContact CG-CD2 4.1Å; P617-L646 HydrophobicContact CB-CD1 4.5Å; P617-L646 HydrophobicContact CB-CD2 3.8Å; P617-L646 HydrophobicContact CG-CD2 4.16Å
618S86.8Confident92.8Very high38 Ų3869.5 Ų69.527%0.26636%0.355SS..  trans-41.9130.1167.9176.30000112.9Q620 L621 Q644S618-Q620 PolarHBondContact O-N 2.8Å; S618-Q620 PolarHBondContact OG-N 2.9Å; S618-L621 VanDerWaalsContact O-CB 3.23Å; S618-L621 WeakPolarHBondContact O-CB 3.48Å; S618-L621 PolarHBondContact O-N 2.7Å; S618-Q644 VanDerWaalsContact N-OE1 3.16Å
619P81.8Confident92.7Very high135 Ų13567.5 Ų67.588%0.87735%0.346SS*.THydrogen-bonded Turntrans-57.9-16.4172.9-26.335.2000114.1
620Q82.6Confident92.7Very high152 Ų15265.5 Ų65.571%0.7133%0.333SS*.THydrogen-bonded Turntrans-98.45178.5-54.9-166.918.600113.9S618 R622S618-Q620 PolarHBondContact O-N 2.8Å; S618-Q620 PolarHBondContact OG-N 2.9Å; Q620-R622 WeakPolarHBondContact O-CG 3.09Å; Q620-R622 PolarHBondContact O-N 3.03Å
621L88.9Confident92.6Very high7 Ų767.1 Ų67.14%0.03734%0.335CS..  trans-53.8109.5-179.8172.854.6000111.5I567 W604 P617 S618 R623 V624 D639 L646I567-L621 HydrophobicContact CD1-CG 4.21Å; I567-L621 WeakPolarHBondContact CD1-O 3.29Å; W604-L621 HydrophobicContact CE3-CD2 4.44Å; W604-L621 HydrophobicContact CH2-CB 4.22Å; W604-L621 HydrophobicContact CH2-CD2 3.35Å; W604-L621 HydrophobicContact CH2-CG 3.78Å; W604-L621 HydrophobicContact CZ2-CB 4.39Å; W604-L621 HydrophobicContact CZ2-CD2 4.04Å; W604-L621 HydrophobicContact CZ2-CG 4.43Å; W604-L621 HydrophobicContact CZ3-CD2 3.59Å; W604-L621 HydrophobicContact CZ3-CG 4.42Å; P617-L621 HydrophobicContact CB-CB 4.48Å; P617-L621 HydrophobicContact CB-CD2 3.5Å; P617-L621 HydrophobicContact CG-CD2 4.1Å; S618-L621 VanDerWaalsContact O-CB 3.23Å; S618-L621 WeakPolarHBondContact O-CB 3.48Å; S618-L621 PolarHBondContact O-N 2.7Å; L621-R623 WeakPolarHBondContact CD1-O 3.24Å; L621-V624 HydrophobicContact CD1-CG2 4.3Å; L621-V624 HydrophobicContact CD2-CG2 4.36Å; L621-D639 HydrophobicContact CD1-CB 3.82Å; L621-D639 VanDerWaalsContact CD1-CG 3.48Å; L621-L646 HydrophobicContact CD2-CD1 3.92Å
622R90.1Very high92.3Very high187 Ų18762.4 Ų62.471%0.70633%0.326SS*.  trans-113.9-14.5-179.3-76.3164.1-169-107.85.5113.7I567 Q620I567-R622 WeakPolarHBondContact CB-O 3.49Å; I567-R622 PolarHBondContact N-O 3.15Å; Q620-R622 WeakPolarHBondContact O-CG 3.09Å; Q620-R622 PolarHBondContact O-N 3.03Å
623R95Very high92.3Very high79 Ų7957.9 Ų57.930%0.29831%0.309SS..EExtended strand (participates in β ladder)trans-144.3118.9-177.5-155.8-168.3-47.91736.5110.6E564 A565 L566 L621 A640 V641E564-R623 HydrophobicContact CB-CG 4.1Å; E564-R623 IonicContact OE1-NH1 3.99Å; E564-R623 WeakPolarHBondContact OE2-CD 3.45Å; E564-R623 IonicContact OE2-CZ 2.73Å; E564-R623 IonicContact OE2-NE 3.82Å; E564-R623 IonicContact OE2-NH1 3.78Å; E564-R623 PolarHBondContact OE2-NH1 2.91Å; A565-R623 WeakPolarHBondContact O-CA 3.44Å; L566-R623 HydrophobicContact CD1-CG 3.87Å; L566-R623 HydrophobicContact CG-CG 4.09Å; L621-R623 WeakPolarHBondContact CD1-O 3.24Å; R623-A640 HydrophobicContact CB-CB 4.18Å; R623-A640 HydrophobicContact CG-CB 4.16Å; R623-A640 PolarHBondContact O-N 2.83Å; R623-V641 HydrophobicContact CB-CG2 4.01Å
624V96.6Very high92.3Very high0 Ų053.8 Ų53.80%029%0.287CS..EExtended strand (participates in β ladder)trans-93.2118.8174.7-179.40000108.3E564 A565 I567 I575 L597 L621 V626 F637 Y638E564-V624 CarbonylContact C-O 3.53Å; E564-V624 WeakPolarHBondContact CA-O 3.32Å; A565-V624 PolarHBondContact N-O 2.96Å; A565-V624 PolarHBondContact O-N 2.79Å; I567-V624 HydrophobicContact CD1-CG2 4.26Å; I575-V624 HydrophobicContact CD1-CB 4.2Å; I575-V624 HydrophobicContact CD1-CG2 4.16Å; L597-V624 HydrophobicContact CD2-CG2 4.44Å; L621-V624 HydrophobicContact CD1-CG2 4.3Å; L621-V624 HydrophobicContact CD2-CG2 4.36Å; V624-V626 HydrophobicContact CG1-CG2 4.37Å; V624-F637 HydrophobicContact CG1-CD1 4.13Å; V624-Y638 WeakPolarHBondContact CA-O 3.25Å
625G96.8Very high92.3Very high0 Ų050.1 Ų50.10%026%0.257CS..EExtended strand (participates in β ladder)trans-83.7141.4165.800000110.1F637 Y638G625-F637 WeakPolarHBondContact O-CA 3.37Å; G625-Y638 PolarHBondContact N-O 3.05Å; G625-Y638 PolarHBondContact O-N 2.92Å
626V97.4Very high92.4Very high0 Ų049 Ų490%025%0.251CS..EExtended strand (participates in β ladder)trans-125.8120.1174.7-171.30000108.1Y562 W563 I575 V624 V635 A636 F637Y562-V626 WeakPolarHBondContact CA-O 3.38Å; Y562-V626 WeakPolarHBondContact CD2-O 3.38Å; W563-V626 HydrophobicContact CD2-CB 4.16Å; W563-V626 HydrophobicContact CH2-CG1 3.98Å; W563-V626 HydrophobicContact CZ2-CB 3.93Å; W563-V626 HydrophobicContact CZ2-CG1 3.54Å; W563-V626 PolarHBondContact N-O 2.83Å; W563-V626 VanDerWaalsContact N-O 3.09Å; W563-V626 PolarHBondContact O-N 2.79Å; I575-V626 HydrophobicContact CG2-CG2 3.92Å; V624-V626 HydrophobicContact CG1-CG2 4.37Å; V626-V635 HydrophobicContact CG1-CG2 3.8Å; V626-A636 WeakPolarHBondContact CA-O 3.28Å; V626-F637 HydrophobicContact CG1-CD1 4.42Å; V626-F637 HydrophobicContact CG1-CE1 4.12Å; V626-F637 HydrophobicContact CG2-CD1 3.94Å; V626-F637 HydrophobicContact CG2-CE1 3.94Å
627L96.4Very high92.6Very high3 Ų340.3 Ų40.32%0.01621%0.21CC..EExtended strand (participates in β ladder)trans-108.1113.9174.3175.259.5000108.4Y562 Y634 V635 A636 Y638 I676 L680Y562-L627 HydrophobicContact CD2-CB 4.25Å; L627-Y634 HydrophobicContact CD2-CE2 4.35Å; L627-V635 CarbonylContact O-C 3.58Å; L627-V635 WeakPolarHBondContact O-CA 3.15Å; L627-A636 HydrophobicContact CB-CB 4.48Å; L627-A636 PolarHBondContact N-O 3.24Å; L627-A636 PolarHBondContact O-N 2.88Å; L627-Y638 HydrophobicContact CB-CD2 4.48Å; L627-Y638 HydrophobicContact CB-CE2 3.89Å; L627-Y638 HydrophobicContact CD2-CE2 4.22Å; L627-I676 HydrophobicContact CD1-CD1 3.73Å; L627-I676 HydrophobicContact CD1-CG2 4.09Å; L627-L680 HydrophobicContact CD2-CB 4.4Å
628L95.8Very high92.9Very high0 Ų040.4 Ų40.40%021%0.209CC..EExtended strand (participates in β ladder)trans-97.5125167.3168.462.1000108.2I556 R560 H561 W563 I577 F653 V657I556-L628 HydrophobicContact CB-CD2 4.05Å; I556-L628 HydrophobicContact CD1-CD2 3.96Å; I556-L628 HydrophobicContact CG2-CD2 3.73Å; R560-L628 CarbonylContact C-O 3.5Å; R560-L628 WeakPolarHBondContact CA-O 3.38Å; H561-L628 HydrophobicContact CB-CB 4.44Å; H561-L628 PolarHBondContact N-O 2.85Å; H561-L628 PolarHBondContact O-N 3.16Å; W563-L628 HydrophobicContact CH2-CB 4.08Å; W563-L628 HydrophobicContact CH2-CD2 4.44Å; W563-L628 HydrophobicContact CZ3-CB 3.93Å; W563-L628 HydrophobicContact CZ3-CD2 4.44Å; I577-L628 HydrophobicContact CD1-CD1 4.19Å; L628-F653 HydrophobicContact CD1-CE1 4.42Å; L628-F653 HydrophobicContact CD1-CE2 3.61Å; L628-F653 HydrophobicContact CD1-CZ 3.5Å; L628-V657 HydrophobicContact CD1-CG2 4.35Å; L628-V657 HydrophobicContact CD2-CG2 3.53Å
629D94Very high93.2Very high3 Ų338.8 Ų38.82%0.01620%0.198CC..EExtended strand (participates in β ladder)trans-111.4100.3161.5-172.9-15.9000106.9R560 D631 A632 G633 Y634R560-D629 HydrophobicContact CG-CB 4.11Å; R560-D629 IonicContact CZ-OD2 3.17Å; R560-D629 IonicContact NE-OD1 2.76Å; R560-D629 IonicContact NE-OD2 3.16Å; R560-D629 PolarHBondContact NE-OD2 3.28Å; R560-D629 IonicContact NH2-OD2 3.66Å; R560-D629 PolarHBondContact NH2-OD2 3.25Å; D629-D631 PolarHBondContact OD1-N 2.93Å; D629-A632 HydrophobicContact CB-CB 4.4Å; D629-A632 VanDerWaalsContact CG-CB 3.43Å; D629-A632 PolarHBondContact OD1-N 3.14Å; D629-A632 WeakPolarHBondContact OD2-CB 3.26Å; D629-G633 PolarHBondContact O-N 3.25Å; D629-G633 VanDerWaalsContact O-N 3.14Å; D629-Y634 HydrophobicContact CB-CD1 3.8Å; D629-Y634 HydrophobicContact CB-CD2 4.23Å; D629-Y634 HydrophobicContact CB-CE1 3.46Å; D629-Y634 VanDerWaalsContact CB-CE1 3.46Å; D629-Y634 HydrophobicContact CB-CE2 3.94Å; D629-Y634 HydrophobicContact CB-CG 4.17Å; D629-Y634 PolarHBondContact N-O 3.24Å; D629-Y634 PolarHBondContact O-N 2.93Å; D629-Y634 VanDerWaalsContact O-O 3.1Å; D629-Y634 WeakPolarHBondContact OD2-CE1 3.45Å
630Y93.1Very high93.7Very high37 Ų3733.3 Ų33.315%0.14516%0.164CC..THydrogen-bonded Turntrans-71.5-37.3-178.4-166.2-81.1000110.8D557 G559 G633 F653 Q655 V657D557-Y630 VanDerWaalsContact O-CD1 3.27Å; D557-Y630 WeakPolarHBondContact O-CD1 3.23Å; D557-Y630 WeakPolarHBondContact O-CE1 3.32Å; G559-Y630 PolarHBondContact O-N 3.24Å; Y630-G633 PolarHBondContact O-N 2.79Å; Y630-F653 HydrophobicContact CD2-CB 4.11Å; Y630-F653 AromaticContact CD2-CD2 3.81Å; Y630-F653 HydrophobicContact CD2-CD2 3.81Å; Y630-F653 HydrophobicContact CD2-CE2 4.41Å; Y630-F653 AromaticContact CD2-CG 3.95Å; Y630-F653 HydrophobicContact CD2-CG 3.95Å; Y630-F653 HydrophobicContact CE1-CB 4.05Å; Y630-F653 HydrophobicContact CE2-CB 3.52Å; Y630-F653 HydrophobicContact CE2-CD1 4.43Å; Y630-F653 HydrophobicContact CE2-CD2 4.12Å; Y630-F653 AromaticContact CE2-CG 3.79Å; Y630-F653 HydrophobicContact CE2-CG 3.79Å; Y630-F653 HydrophobicContact CG-CD2 4.05Å; Y630-F653 VanDerWaalsContact CZ-CB 3.49Å; Y630-Q655 PolarHBondContact OH-O 3Å; Y630-V657 HydrophobicContact CD2-CG2 4.07Å; Y630-V657 HydrophobicContact CE2-CG2 4.24Å
631D89.7Confident93.9Very high108 Ų10830.8 Ų30.858%0.57816%0.158SC*.THydrogen-bonded Turntrans-75-40.4-172.7-55.2-29.6000111.8S558 G559 D629 G633S558-D631 WeakPolarHBondContact CA-OD1 3.18Å; G559-D631 WeakPolarHBondContact CA-OD2 3.27Å; G559-D631 PolarHBondContact N-OD1 2.87Å; G559-D631 PolarHBondContact N-OD2 2.88Å; D629-D631 PolarHBondContact OD1-N 2.93Å; D631-G633 VanDerWaalsContact C-N 3.32Å
632A89.5Confident93.7Very high62 Ų6233 Ų3351%0.51218%0.182SC..THydrogen-bonded Turntrans-85.9-0.9171.600000113.6D629 Y634D629-A632 HydrophobicContact CB-CB 4.4Å; D629-A632 VanDerWaalsContact CG-CB 3.43Å; D629-A632 PolarHBondContact OD1-N 3.14Å; D629-A632 WeakPolarHBondContact OD2-CB 3.26Å; A632-Y634 HydrophobicContact CB-CD1 3.99Å; A632-Y634 HydrophobicContact CB-CE1 3.88Å
633G94.1Very high93.5Very high13 Ų1327.1 Ų27.113%0.13417%0.17CC..THydrogen-bonded Turntrans66.853.6173.300000114.7D629 Y630 D631 V651D629-G633 PolarHBondContact O-N 3.25Å; D629-G633 VanDerWaalsContact O-N 3.14Å; Y630-G633 PolarHBondContact O-N 2.79Å; D631-G633 VanDerWaalsContact C-N 3.32Å; G633-V651 CarbonylContact C-O 3.59Å; G633-V651 VanDerWaalsContact C-O 3.3Å; G633-V651 WeakPolarHBondContact CA-O 3.24Å; G633-V651 CarbonylContact O-C 3.58Å; G633-V651 PolarHBondContact O-N 2.79Å; G633-V651 VanDerWaalsContact O-O 3.11Å
634Y95.6Very high93.3Very high10 Ų1027.1 Ų27.14%0.03917%0.174CC..EExtended strand (participates in β ladder)trans-147.2160.1169.969.6-95.1000114.7L627 D629 A632 A636 T648 F649 P685L627-Y634 HydrophobicContact CD2-CE2 4.35Å; D629-Y634 HydrophobicContact CB-CD1 3.8Å; D629-Y634 HydrophobicContact CB-CD2 4.23Å; D629-Y634 HydrophobicContact CB-CE1 3.46Å; D629-Y634 VanDerWaalsContact CB-CE1 3.46Å; D629-Y634 HydrophobicContact CB-CE2 3.94Å; D629-Y634 HydrophobicContact CB-CG 4.17Å; D629-Y634 PolarHBondContact N-O 3.24Å; D629-Y634 PolarHBondContact O-N 2.93Å; D629-Y634 VanDerWaalsContact O-O 3.1Å; D629-Y634 WeakPolarHBondContact OD2-CE1 3.45Å; A632-Y634 HydrophobicContact CB-CD1 3.99Å; A632-Y634 HydrophobicContact CB-CE1 3.88Å; Y634-A636 HydrophobicContact CD2-CB 4.28Å; Y634-A636 HydrophobicContact CE2-CB 4.36Å; Y634-T648 HydrophobicContact CD2-CG2 3.91Å; Y634-T648 HydrophobicContact CG-CG2 4.17Å; Y634-F649 CarbonylContact C-O 3.55Å; Y634-F649 VanDerWaalsContact CA-O 3.23Å; Y634-F649 WeakPolarHBondContact CA-O 3.49Å; Y634-F649 WeakPolarHBondContact CB-O 3.3Å; Y634-P685 HydrophobicContact CE1-CG 4.49Å
635V97.3Very high93.1Very high0 Ų031.6 Ų31.60%019%0.194CC..EExtended strand (participates in β ladder)trans-131.4127.2166.362.30000110.3I577 W595 V626 L627 T648 F649I577-V635 HydrophobicContact CD1-CB 3.79Å; I577-V635 HydrophobicContact CD1-CG1 3.69Å; I577-V635 HydrophobicContact CD1-CG2 4.05Å; I577-V635 HydrophobicContact CG1-CB 4.42Å; I577-V635 HydrophobicContact CG1-CG1 4.08Å; I577-V635 HydrophobicContact CG1-CG2 4.29Å; W595-V635 HydrophobicContact CB-CG1 4.16Å; V626-V635 HydrophobicContact CG1-CG2 3.8Å; L627-V635 CarbonylContact O-C 3.58Å; L627-V635 WeakPolarHBondContact O-CA 3.15Å; V635-T648 WeakPolarHBondContact O-CA 3.36Å; V635-F649 HydrophobicContact CG1-CB 3.99Å; V635-F649 HydrophobicContact CG1-CD2 4.17Å; V635-F649 PolarHBondContact N-O 3.11Å; V635-F649 PolarHBondContact O-N 3.06Å
636A96.9Very high93Very high0 Ų032.4 Ų32.40%020%0.199CC..EExtended strand (participates in β ladder)trans-121.2148-175.700000112V626 L627 Y634 Y638 H647 T648V626-A636 WeakPolarHBondContact CA-O 3.28Å; L627-A636 HydrophobicContact CB-CB 4.48Å; L627-A636 PolarHBondContact N-O 3.24Å; L627-A636 PolarHBondContact O-N 2.88Å; Y634-A636 HydrophobicContact CD2-CB 4.28Å; Y634-A636 HydrophobicContact CE2-CB 4.36Å; A636-Y638 HydrophobicContact CB-CE2 3.57Å; A636-H647 CarbonylContact C-O 3.55Å; A636-H647 VanDerWaalsContact CA-O 3.28Å; A636-H647 WeakPolarHBondContact CA-O 3.32Å; A636-T648 HydrophobicContact CB-CG2 4.25Å; A636-T648 WeakPolarHBondContact CB-OG1 3.1Å
637F97.2Very high93Very high0 Ų034.1 Ų34.10%021%0.207CC..EExtended strand (participates in β ladder)trans-119.8139.2-177.2-64.3-88.6000110.7I575 L597 V624 G625 V626 L646 H647 F649I575-F637 WeakPolarHBondContact O-CE1 3.27Å; L597-F637 HydrophobicContact CB-CD1 3.64Å; L597-F637 HydrophobicContact CB-CD2 4.37Å; L597-F637 HydrophobicContact CB-CE1 3.77Å; L597-F637 HydrophobicContact CB-CE2 4.48Å; L597-F637 HydrophobicContact CB-CG 3.96Å; L597-F637 HydrophobicContact CB-CZ 4.2Å; L597-F637 HydrophobicContact CD1-CB 3.77Å; L597-F637 HydrophobicContact CD1-CD1 4.18Å; L597-F637 HydrophobicContact CD1-CG 4.04Å; V624-F637 HydrophobicContact CG1-CD1 4.13Å; G625-F637 WeakPolarHBondContact O-CA 3.37Å; V626-F637 HydrophobicContact CG1-CD1 4.42Å; V626-F637 HydrophobicContact CG1-CE1 4.12Å; V626-F637 HydrophobicContact CG2-CD1 3.94Å; V626-F637 HydrophobicContact CG2-CE1 3.94Å; F637-L646 HydrophobicContact CB-CB 4.27Å; F637-L646 WeakPolarHBondContact O-CB 3.4Å; F637-L646 PolarHBondContact O-N 2.96Å; F637-H647 PolarHBondContact N-O 3.05Å; F637-H647 PolarHBondContact O-N 3.12Å; F637-F649 AromaticContact CE2-CD2 3.95Å; F637-F649 HydrophobicContact CE2-CD2 3.95Å; F637-F649 AromaticContact CE2-CE2 3.97Å; F637-F649 HydrophobicContact CE2-CE2 3.97Å
638Y94.9Very high93Very high14 Ų1435 Ų356%0.05521%0.212CC..EExtended strand (participates in β ladder)trans-136.7152.1-175-60.4-94.3000112.3V624 G625 L627 A636 A640 Q644 H645 L680V624-Y638 WeakPolarHBondContact CA-O 3.25Å; G625-Y638 PolarHBondContact N-O 3.05Å; G625-Y638 PolarHBondContact O-N 2.92Å; L627-Y638 HydrophobicContact CB-CD2 4.48Å; L627-Y638 HydrophobicContact CB-CE2 3.89Å; L627-Y638 HydrophobicContact CD2-CE2 4.22Å; A636-Y638 HydrophobicContact CB-CE2 3.57Å; Y638-A640 PolarHBondContact O-N 2.95Å; Y638-Q644 CarbonylContact C-O 3.56Å; Y638-Q644 VanDerWaalsContact CA-O 3.23Å; Y638-Q644 WeakPolarHBondContact CA-O 3.41Å; Y638-H645 HydrophobicContact CD1-CB 4.11Å; Y638-H645 HydrophobicContact CE1-CB 3.94Å; Y638-H645 AromaticContact CE1-CD2 3.64Å; Y638-H645 AromaticContact CZ-CD2 3.82Å; Y638-L680 HydrophobicContact CD1-CD1 4.43Å; Y638-L680 HydrophobicContact CD1-CD2 3.83Å; Y638-L680 HydrophobicContact CD2-CD1 4.1Å; Y638-L680 HydrophobicContact CE1-CD1 4.39Å; Y638-L680 HydrophobicContact CE1-CD2 3.4Å; Y638-L680 VanDerWaalsContact CE1-CD2 3.4Å; Y638-L680 HydrophobicContact CE2-CD1 4.07Å; Y638-L680 HydrophobicContact CE2-CD2 4.41Å; Y638-L680 HydrophobicContact CG-CD1 4.3Å
639D93.6Very high93.1Very high5 Ų536.2 Ų36.23%0.02722%0.218CC..EExtended strand (participates in β ladder)trans-73.6106.8153.4-172.3-30.1000107.8L621 V641 G642 S643 Q644L621-D639 HydrophobicContact CD1-CB 3.82Å; L621-D639 VanDerWaalsContact CD1-CG 3.48Å; D639-V641 PolarHBondContact O-N 3.07Å; D639-V641 PolarHBondContact OD1-N 3.31Å; D639-G642 PolarHBondContact O-N 3.06Å; D639-G642 PolarHBondContact OD1-N 3.16Å; D639-S643 WeakPolarHBondContact O-CA 3.37Å; D639-S643 PolarHBondContact O-N 2.91Å; D639-Q644 HydrophobicContact CB-CB 3.93Å; D639-Q644 PolarHBondContact N-O 3.36Å; D639-Q644 PolarHBondContact O-N 2.72Å
640A91.3Very high93.1Very high20 Ų2042.1 Ų42.117%0.16525%0.245CC..THydrogen-bonded Turntrans-74.3-0.4-176.800000114Y562 E564 R623 Y638Y562-A640 WeakPolarHBondContact OH-CB 3.34Å; E564-A640 HydrophobicContact CG-CB 4.07Å; E564-A640 WeakPolarHBondContact OE1-CB 3.34Å; R623-A640 HydrophobicContact CB-CB 4.18Å; R623-A640 HydrophobicContact CG-CB 4.16Å; R623-A640 PolarHBondContact O-N 2.83Å; Y638-A640 PolarHBondContact O-N 2.95Å
641V88.8Confident93.1Very high98 Ų9841 Ų4159%0.59424%0.241SC*.THydrogen-bonded Turntrans-112.7-36.5173.5-1760000110.9R623 D639R623-V641 HydrophobicContact CB-CG2 4.01Å; D639-V641 PolarHBondContact O-N 3.07Å; D639-V641 PolarHBondContact OD1-N 3.31Å
642G83.9Confident93.3Very high53 Ų5341.1 Ų41.155%0.54625%0.251SS..THydrogen-bonded Turntrans-86.9-5.7176.600000115.4D639 Q644D639-G642 PolarHBondContact O-N 3.06Å; D639-G642 PolarHBondContact OD1-N 3.16Å; G642-Q644 PolarHBondContact O-N 3.24Å; G642-Q644 VanDerWaalsContact O-N 3.09Å
643S84.9Confident93.4Very high65 Ų6539.4 Ų39.446%0.45523%0.232SC..THydrogen-bonded Turntrans51.325-169.4-720000114.4D639 H679D639-S643 WeakPolarHBondContact O-CA 3.37Å; D639-S643 PolarHBondContact O-N 2.91Å; S643-H679 PolarHBondContact OG-CE1 3.37Å; S643-H679 VanDerWaalsContact OG-CE1 3.26Å; S643-H679 PolarHBondContact OG-NE2 2.92Å
644Q90.7Very high93.4Very high78 Ų7845.2 Ų45.236%0.36426%0.258SS..EExtended strand (participates in β ladder)trans-84.2123.4-178.6-168.3-172.412.400109.9S618 Y638 D639 G642 L646S618-Q644 VanDerWaalsContact N-OE1 3.16Å; Y638-Q644 CarbonylContact C-O 3.56Å; Y638-Q644 VanDerWaalsContact CA-O 3.23Å; Y638-Q644 WeakPolarHBondContact CA-O 3.41Å; D639-Q644 HydrophobicContact CB-CB 3.93Å; D639-Q644 PolarHBondContact N-O 3.36Å; D639-Q644 PolarHBondContact O-N 2.72Å; G642-Q644 PolarHBondContact O-N 3.24Å; G642-Q644 VanDerWaalsContact O-N 3.09Å; Q644-L646 HydrophobicContact CB-CD2 4.46Å; Q644-L646 HydrophobicContact CG-CD2 4.23Å
645H93.9Very high93.3Very high94 Ų9448 Ų4844%0.43527%0.272SS..EExtended strand (participates in β ladder)trans-66.8135.3165.3177.6-100.9000110.4Y638 H647 T648Y638-H645 HydrophobicContact CD1-CB 4.11Å; Y638-H645 HydrophobicContact CE1-CB 3.94Å; Y638-H645 AromaticContact CE1-CD2 3.64Å; Y638-H645 AromaticContact CZ-CD2 3.82Å; H645-H647 VanDerWaalsContact CE1-C 3.47Å; H645-H647 PolarHBondContact NE2-O 3.23Å; H645-T648 PolarHBondContact NE2-OG1 2.85Å
646L94.9Very high93.2Very high18 Ų1850.4 Ų50.49%0.09429%0.287CS..EExtended strand (participates in β ladder)trans-110.8-42.9-177.6-54.4-179.9000112.1L597 I615 P617 L621 F637 Q644L597-L646 HydrophobicContact CD1-CB 4.24Å; L597-L646 HydrophobicContact CD1-CD1 3.76Å; I615-L646 HydrophobicContact CD1-CB 4.25Å; P617-L646 HydrophobicContact CB-CD1 4.5Å; P617-L646 HydrophobicContact CB-CD2 3.8Å; P617-L646 HydrophobicContact CG-CD2 4.16Å; L621-L646 HydrophobicContact CD2-CD1 3.92Å; F637-L646 HydrophobicContact CB-CB 4.27Å; F637-L646 WeakPolarHBondContact O-CB 3.4Å; F637-L646 PolarHBondContact O-N 2.96Å; Q644-L646 HydrophobicContact CB-CD2 4.46Å; Q644-L646 HydrophobicContact CG-CD2 4.23Å
647H96.3Very high93.2Very high36 Ų3650.4 Ų50.417%0.16729%0.287CS..EExtended strand (participates in β ladder)trans-170156176.1-167.362.9000112.2V606 A636 F637 H645 F649V606-H647 HydrophobicContact CG1-CB 3.76Å; V606-H647 HydrophobicContact CG2-CB 4.43Å; A636-H647 CarbonylContact C-O 3.55Å; A636-H647 VanDerWaalsContact CA-O 3.28Å; A636-H647 WeakPolarHBondContact CA-O 3.32Å; F637-H647 PolarHBondContact N-O 3.05Å; F637-H647 PolarHBondContact O-N 3.12Å; H645-H647 VanDerWaalsContact CE1-C 3.47Å; H645-H647 PolarHBondContact NE2-O 3.23Å; H647-F649 AromaticContact CD2-CD1 4Å; H647-F649 AromaticContact CD2-CD2 3.92Å; H647-F649 AromaticContact CD2-CE1 3.98Å; H647-F649 AromaticContact CD2-CE2 3.91Å; H647-F649 AromaticContact CD2-CG 3.98Å; H647-F649 AromaticContact CD2-CZ 3.95Å; H647-F649 AromaticContact NE2-CD1 3.6Å; H647-F649 AromaticContact NE2-CE1 3.62Å
648T96.9Very high93.1Very high20 Ų2050.5 Ų50.512%0.12329%0.288CS..EExtended strand (participates in β ladder)trans-128128.4165.9-59.30000110.1Y634 V635 A636 H645Y634-T648 HydrophobicContact CD2-CG2 3.91Å; Y634-T648 HydrophobicContact CG-CG2 4.17Å; V635-T648 WeakPolarHBondContact O-CA 3.36Å; A636-T648 HydrophobicContact CB-CG2 4.25Å; A636-T648 WeakPolarHBondContact CB-OG1 3.1Å; H645-T648 PolarHBondContact NE2-OG1 2.85Å
649F97.1Very high93.3Very high27 Ų2749.8 Ų49.812%0.11829%0.285CS..EExtended strand (participates in β ladder)trans-95.8124.7162.6-66.3-73.7000109.4W595 V606 H608 Y634 V635 F637 H647 V651W595-F649 HydrophobicContact CB-CD2 3.8Å; W595-F649 HydrophobicContact CB-CE2 4Å; W595-F649 HydrophobicContact CB-CG 4.36Å; W595-F649 AromaticContact CD1-CD1 3.91Å; W595-F649 AromaticContact CD1-CD2 3.97Å; W595-F649 AromaticContact CD1-CG 3.65Å; W595-F649 HydrophobicContact CG-CD2 4.29Å; W595-F649 HydrophobicContact CG-CG 4.38Å; V606-F649 HydrophobicContact CB-CE2 4.15Å; V606-F649 HydrophobicContact CB-CZ 3.76Å; V606-F649 HydrophobicContact CG2-CZ 4.13Å; H608-F649 HydrophobicContact CB-CD1 4.44Å; H608-F649 HydrophobicContact CB-CE1 3.81Å; H608-F649 HydrophobicContact CB-CZ 4.08Å; Y634-F649 CarbonylContact C-O 3.55Å; Y634-F649 VanDerWaalsContact CA-O 3.23Å; Y634-F649 WeakPolarHBondContact CA-O 3.49Å; Y634-F649 WeakPolarHBondContact CB-O 3.3Å; V635-F649 HydrophobicContact CG1-CB 3.99Å; V635-F649 HydrophobicContact CG1-CD2 4.17Å; V635-F649 PolarHBondContact N-O 3.11Å; V635-F649 PolarHBondContact O-N 3.06Å; F637-F649 AromaticContact CE2-CD2 3.95Å; F637-F649 HydrophobicContact CE2-CD2 3.95Å; F637-F649 AromaticContact CE2-CE2 3.97Å; F637-F649 HydrophobicContact CE2-CE2 3.97Å; H647-F649 AromaticContact CD2-CD1 4Å; H647-F649 AromaticContact CD2-CD2 3.92Å; H647-F649 AromaticContact CD2-CE1 3.98Å; H647-F649 AromaticContact CD2-CE2 3.91Å; H647-F649 AromaticContact CD2-CG 3.98Å; H647-F649 AromaticContact CD2-CZ 3.95Å; H647-F649 AromaticContact NE2-CD1 3.6Å; H647-F649 AromaticContact NE2-CE1 3.62Å; F649-V651 HydrophobicContact CB-CG2 4.04Å
650H95.7Very high93.4Very high126 Ų12649.6 Ų49.658%0.58328%0.284SS*.EExtended strand (participates in β ladder)trans-85.5132.5165.5-63.8-90.3000109.5
651V92.6Very high93.6Very high13 Ų1348.7 Ų48.78%0.07928%0.277CS..  trans-146.8116.6-168.7-1720000110.2W595 G633 F649 F653W595-V651 HydrophobicContact CD2-CG2 4.16Å; W595-V651 HydrophobicContact CG-CG2 4.29Å; W595-V651 HydrophobicContact CH2-CG1 3.8Å; W595-V651 HydrophobicContact CZ2-CB 4.42Å; W595-V651 HydrophobicContact CZ2-CG1 3.37Å; W595-V651 HydrophobicContact CZ2-CG2 4.12Å; G633-V651 CarbonylContact C-O 3.59Å; G633-V651 VanDerWaalsContact C-O 3.3Å; G633-V651 WeakPolarHBondContact CA-O 3.24Å; G633-V651 CarbonylContact O-C 3.58Å; G633-V651 PolarHBondContact O-N 2.79Å; G633-V651 VanDerWaalsContact O-O 3.11Å; F649-V651 HydrophobicContact CB-CG2 4.04Å; V651-F653 HydrophobicContact CB-CD1 4.07Å; V651-F653 HydrophobicContact CB-CE1 3.67Å; V651-F653 HydrophobicContact CB-CE2 4.3Å; V651-F653 HydrophobicContact CB-CZ 3.8Å; V651-F653 HydrophobicContact CG1-CD1 3.52Å; V651-F653 HydrophobicContact CG1-CE1 3.48Å; V651-F653 VanDerWaalsContact CG1-CE1 3.48Å; V651-F653 HydrophobicContact CG1-CG 4.2Å; V651-F653 HydrophobicContact CG1-CZ 4.15Å; V651-F653 HydrophobicContact CG2-CE1 4.22Å; V651-F653 HydrophobicContact CG2-CZ 4.3Å; V651-F653 PolarHBondContact O-N 3.11Å
652S92.5Very high93.8Very high111 Ų11144.1 Ų44.178%0.77625%0.249SC*.  trans-71.295.9162.8-51.10000108.8I654S652-I654 PolarHBondContact O-N 2.86Å
653F93.3Very high94.3Very high27 Ų2741.6 Ų41.612%0.11822%0.223CC..  trans-68.8129.4-179.3-63.6-64.2000111.1I577 Y579 L628 Y630 V651 V657I577-F653 HydrophobicContact CD1-CE1 3.68Å; I577-F653 HydrophobicContact CD1-CZ 3.84Å; Y579-F653 HydrophobicContact CE1-CD1 4.16Å; Y579-F653 WeakPolarHBondContact OH-CA 3.44Å; L628-F653 HydrophobicContact CD1-CE1 4.42Å; L628-F653 HydrophobicContact CD1-CE2 3.61Å; L628-F653 HydrophobicContact CD1-CZ 3.5Å; Y630-F653 HydrophobicContact CD2-CB 4.11Å; Y630-F653 AromaticContact CD2-CD2 3.81Å; Y630-F653 HydrophobicContact CD2-CD2 3.81Å; Y630-F653 HydrophobicContact CD2-CE2 4.41Å; Y630-F653 AromaticContact CD2-CG 3.95Å; Y630-F653 HydrophobicContact CD2-CG 3.95Å; Y630-F653 HydrophobicContact CE1-CB 4.05Å; Y630-F653 HydrophobicContact CE2-CB 3.52Å; Y630-F653 HydrophobicContact CE2-CD1 4.43Å; Y630-F653 HydrophobicContact CE2-CD2 4.12Å; Y630-F653 AromaticContact CE2-CG 3.79Å; Y630-F653 HydrophobicContact CE2-CG 3.79Å; Y630-F653 HydrophobicContact CG-CD2 4.05Å; Y630-F653 VanDerWaalsContact CZ-CB 3.49Å; V651-F653 HydrophobicContact CB-CD1 4.07Å; V651-F653 HydrophobicContact CB-CE1 3.67Å; V651-F653 HydrophobicContact CB-CE2 4.3Å; V651-F653 HydrophobicContact CB-CZ 3.8Å; V651-F653 HydrophobicContact CG1-CD1 3.52Å; V651-F653 HydrophobicContact CG1-CE1 3.48Å; V651-F653 VanDerWaalsContact CG1-CE1 3.48Å; V651-F653 HydrophobicContact CG1-CG 4.2Å; V651-F653 HydrophobicContact CG1-CZ 4.15Å; V651-F653 HydrophobicContact CG2-CE1 4.22Å; V651-F653 HydrophobicContact CG2-CZ 4.3Å; V651-F653 PolarHBondContact O-N 3.11Å; F653-V657 HydrophobicContact CD1-CG1 3.82Å; F653-V657 HydrophobicContact CE1-CG1 3.95Å
654I92.8Very high94.6Very high134 Ų13440.5 Ų40.569%0.68721%0.209SC*.  trans-118.6-2.2-178.459.5162.9000113.5Y579 S652Y579-I654 HydrophobicContact CE2-CG1 4.04Å; Y579-I654 PolarHBondContact OH-N 3.24Å; Y579-I654 VanDerWaalsContact OH-N 3.13Å; S652-I654 PolarHBondContact O-N 2.86Å
655Q94.4Very high94.6Very high68 Ų6839 Ų3932%0.31820%0.203SC..SBendtrans-153.7154.5-178.9-75.8-179.157.600109.2Y579 S581 Y630 V657Y579-Q655 HydrophobicContact CD1-CB 3.62Å; Y579-Q655 WeakPolarHBondContact CD1-O 3.25Å; Y579-Q655 HydrophobicContact CE1-CB 3.92Å; Y579-Q655 WeakPolarHBondContact CE1-O 3.11Å; Y579-Q655 HydrophobicContact CG-CB 4.02Å; S581-Q655 PolarHBondContact OG-NE2 2.91Å; S581-Q655 PolarHBondContact OG-OE1 2.7Å; Y630-Q655 PolarHBondContact OH-O 3Å; Q655-V657 PolarHBondContact O-N 3.35Å
656P94.9Very high94.5Very high51 Ų5140.9 Ų40.933%0.33121%0.21SC..  trans-56.1132.6170.7-23.633000112.2I556 D557I556-P656 CarbonylContact O-C 3.56Å; I556-P656 VanDerWaalsContact O-CA 3.27Å; I556-P656 WeakPolarHBondContact O-CA 3.47Å; D557-P656 HydrophobicContact CB-CB 4.04Å; D557-P656 HydrophobicContact CB-CG 3.92Å
657V96.3Very high94.4Very high0 Ų041.5 Ų41.50%022%0.216CC..EExtended strand (participates in β ladder)trans-99.8148.9178.7-67.50000110.9Y555 I556 I577 A578 Y579 L628 Y630 F653 Q655Y555-V657 CarbonylContact C-O 3.49Å; Y555-V657 WeakPolarHBondContact CA-O 3.36Å; I556-V657 HydrophobicContact CB-CG2 4.35Å; I556-V657 PolarHBondContact N-O 3.47Å; I556-V657 PolarHBondContact O-N 3.48Å; I577-V657 HydrophobicContact CB-CB 4.4Å; I577-V657 HydrophobicContact CD1-CB 4.45Å; I577-V657 HydrophobicContact CD1-CG1 4.29Å; I577-V657 HydrophobicContact CD1-CG2 4.47Å; A578-V657 CarbonylContact O-C 3.46Å; A578-V657 WeakPolarHBondContact O-CA 3.43Å; Y579-V657 HydrophobicContact CD1-CG1 3.5Å; Y579-V657 HydrophobicContact CE1-CG1 3.58Å; L628-V657 HydrophobicContact CD1-CG2 4.35Å; L628-V657 HydrophobicContact CD2-CG2 3.53Å; Y630-V657 HydrophobicContact CD2-CG2 4.07Å; Y630-V657 HydrophobicContact CE2-CG2 4.24Å; F653-V657 HydrophobicContact CD1-CG1 3.82Å; F653-V657 HydrophobicContact CE1-CG1 3.95Å; Q655-V657 PolarHBondContact O-N 3.35Å
658C96.1Very high94.4Very high2 Ų239.8 Ų39.81%0.01421%0.208CC..EExtended strand (participates in β ladder)trans-122146.9170.761.50000110.6V554 Y555 I577 A578V554-C658 VanDerWaalsContact O-CB 3.23Å; V554-C658 WeakPolarHBondContact O-CB 3.43Å; Y555-C658 HydrophobicContact CD1-CB 3.69Å; Y555-C658 HydrophobicContact CE1-CB 3.69Å; Y555-C658 HydrophobicContact CG-CB 4.31Å; I577-C658 WeakPolarHBondContact CA-O 3.21Å; A578-C658 PolarHBondContact N-O 3.04Å; A578-C658 PolarHBondContact O-N 2.86Å; A578-C658 PolarHBondContact O-SG 2.75Å; A578-C658 VanDerWaalsContact O-SG 3.38Å
659P97.3Very high94.4Very high0 Ų040.8 Ų40.80%021%0.214CC..EExtended strand (participates in β ladder)trans-57.8136.5168.5-24.635000110.9F506 V551 G552 W563 G576 F661F506-P659 HydrophobicContact CD1-CG 3.93Å; F506-P659 HydrophobicContact CD2-CB 4.32Å; F506-P659 HydrophobicContact CD2-CG 4.12Å; F506-P659 HydrophobicContact CE1-CB 4.13Å; F506-P659 HydrophobicContact CE1-CG 3.56Å; F506-P659 HydrophobicContact CE2-CB 3.62Å; F506-P659 HydrophobicContact CE2-CG 3.78Å; F506-P659 HydrophobicContact CG-CG 4.21Å; F506-P659 HydrophobicContact CZ-CB 3.51Å; F506-P659 HydrophobicContact CZ-CG 3.48Å; F506-P659 VanDerWaalsContact CZ-CG 3.48Å; V551-P659 CarbonylContact C-O 3.6Å; V551-P659 WeakPolarHBondContact CA-O 3.28Å; G552-P659 PolarHBondContact N-O 3.42Å; W563-P659 HydrophobicContact CD2-CG 4.44Å; W563-P659 HydrophobicContact CH2-CG 4.07Å; W563-P659 HydrophobicContact CZ2-CB 3.85Å; W563-P659 HydrophobicContact CZ2-CG 3.86Å; W563-P659 HydrophobicContact CZ3-CG 4.43Å; G576-P659 WeakPolarHBondContact O-CA 3.33Å; P659-F661 HydrophobicContact CB-CE2 3.8Å; P659-F661 HydrophobicContact CB-CZ 3.96Å
660V96.1Very high94.4Very high1 Ų139.6 Ų39.61%0.00621%0.209CC..EExtended strand (participates in β ladder)trans-134.5139.4-177.372.60000111.9F542 V551 G576 A578 I588 V596F542-V660 HydrophobicContact CZ-CG2 4.18Å; V551-V660 HydrophobicContact CG1-CB 4.13Å; V551-V660 HydrophobicContact CG1-CG2 3.73Å; G576-V660 PolarHBondContact N-O 3.14Å; G576-V660 PolarHBondContact O-N 2.96Å; A578-V660 HydrophobicContact CB-CB 4.2Å; A578-V660 HydrophobicContact CB-CG1 3.97Å; I588-V660 HydrophobicContact CD1-CG2 3.45Å; I588-V660 VanDerWaalsContact CD1-CG2 3.45Å; I588-V660 HydrophobicContact CG1-CG2 4.15Å; I588-V660 HydrophobicContact CG2-CG1 3.81Å; I588-V660 HydrophobicContact CG2-CG2 4.47Å; V596-V660 HydrophobicContact CG1-CG1 3.99Å
661F95.9Very high94.5Very high1 Ų136.6 Ų36.60%0.00420%0.197CC..EExtended strand (participates in β ladder)trans-133.7145.2-174.6-50.4-89.3000110F506 L508 G549 V550 A565 A574 I575 P659 I670F506-F661 AromaticContact CE2-CE2 3.94Å; F506-F661 HydrophobicContact CE2-CE2 3.94Å; F506-F661 AromaticContact CE2-CZ 4Å; F506-F661 HydrophobicContact CE2-CZ 4Å; F506-F661 HydrophobicContact CZ-CE2 4.46Å; F506-F661 HydrophobicContact CZ-CZ 4.1Å; L508-F661 HydrophobicContact CD2-CD2 3.52Å; L508-F661 HydrophobicContact CD2-CE2 3.75Å; L508-F661 HydrophobicContact CD2-CG 4.3Å; G549-F661 CarbonylContact C-O 3.55Å; G549-F661 VanDerWaalsContact CA-O 3.27Å; G549-F661 WeakPolarHBondContact CA-O 3.47Å; V550-F661 HydrophobicContact CG1-CB 4Å; V550-F661 PolarHBondContact N-O 3.36Å; V550-F661 PolarHBondContact O-N 2.93Å; V550-F661 VanDerWaalsContact O-O 3.13Å; A565-F661 HydrophobicContact CB-CE1 4.45Å; A574-F661 CarbonylContact O-C 3.54Å; A574-F661 WeakPolarHBondContact O-CA 3.34Å; I575-F661 HydrophobicContact CG1-CD1 4.26Å; I575-F661 HydrophobicContact CG2-CD1 4.17Å; I575-F661 HydrophobicContact CG2-CE1 3.97Å; P659-F661 HydrophobicContact CB-CE2 3.8Å; P659-F661 HydrophobicContact CB-CZ 3.96Å; F661-I670 HydrophobicContact CD1-CG2 4.22Å; F661-I670 HydrophobicContact CE1-CG2 3.56Å; F661-I670 HydrophobicContact CE2-CG2 4.19Å; F661-I670 HydrophobicContact CZ-CG2 3.56Å
662N93.8Very high94.6Very high2 Ų237.5 Ų37.51%0.01120%0.202CC..EExtended strand (participates in β ladder)trans-138.4127.5176.9-157.7-31.7000108.6S547 Y548 Y573 A574 I588 W664S547-N662 PolarHBondContact OG-ND2 2.89Å; Y548-N662 VanDerWaalsContact CA-OD1 3.3Å; Y548-N662 WeakPolarHBondContact CA-OD1 3.1Å; Y548-N662 PolarHBondContact N-OD1 2.85Å; Y548-N662 WeakPolarHBondContact O-CA 3.33Å; Y548-N662 PolarHBondContact O-OD1 3Å; Y573-N662 CarbonylContact C-O 3.52Å; Y573-N662 WeakPolarHBondContact CA-O 3.25Å; Y573-N662 VanDerWaalsContact CB-O 3.24Å; Y573-N662 WeakPolarHBondContact CB-O 3.35Å; A574-N662 HydrophobicContact CB-CB 3.86Å; A574-N662 PolarHBondContact N-O 2.9Å; A574-N662 PolarHBondContact O-N 2.94Å; I588-N662 HydrophobicContact CD1-CB 4.03Å; N662-W664 HydrophobicContact CB-CE3 4.45Å; N662-W664 HydrophobicContact CB-CH2 3.92Å; N662-W664 HydrophobicContact CB-CZ3 3.65Å; N662-W664 WeakPolarHBondContact ND2-CH2 3.43Å; N662-W664 VanDerWaalsContact OD1-CH2 3.28Å; N662-W664 WeakPolarHBondContact OD1-CH2 3.31Å; N662-W664 VanDerWaalsContact OD1-CZ3 3.32Å; N662-W664 WeakPolarHBondContact OD1-CZ3 3.45Å
663V93.3Very high94.4Very high0 Ų033.3 Ų33.30%018%0.177CC..EExtended strand (participates in β ladder)trans-134.6116.8-170.1-175.50000110.8L517 V526 Y548 N665 L668L517-V663 HydrophobicContact CD2-CB 4.33Å; V526-V663 HydrophobicContact CG1-CG2 3.96Å; V526-V663 HydrophobicContact CG2-CG2 4.4Å; Y548-V663 WeakPolarHBondContact CB-O 3.44Å; Y548-V663 PolarHBondContact O-N 2.86Å; Y548-V663 VanDerWaalsContact O-N 3.14Å; V663-N665 WeakPolarHBondContact CG1-O 3.46Å; V663-L668 HydrophobicContact CG2-CB 4.37Å; V663-L668 HydrophobicContact CG2-CD1 3.74Å; V663-L668 HydrophobicContact CG2-CG 3.83Å
664W90.9Very high94.3Very high41 Ų4134 Ų3416%0.15518%0.182CC..SBendtrans-99.3-27.3178-71.5-104.6000113.3S546 Y548 W572 A574 W587 N662S546-W664 PolarHBondContact O-NE1 2.85Å; Y548-W664 HydrophobicContact CD2-CB 4.34Å; Y548-W664 AromaticContact CD2-CD1 3.37Å; Y548-W664 HydrophobicContact CD2-CD2 4.34Å; Y548-W664 AromaticContact CD2-CG 3.75Å; Y548-W664 HydrophobicContact CD2-CG 3.75Å; Y548-W664 AromaticContact CD2-NE1 3.68Å; Y548-W664 AromaticContact CE2-CD1 3.38Å; Y548-W664 HydrophobicContact CE2-CG 4.14Å; Y548-W664 AromaticContact CE2-NE1 3.82Å; W572-W664 HydrophobicContact CB-CB 3.72Å; W572-W664 HydrophobicContact CB-CG 4.47Å; W572-W664 PolarHBondContact O-N 2.93Å; A574-W664 HydrophobicContact CB-CZ3 4.49Å; W587-W664 HydrophobicContact CD2-CZ2 4.17Å; W587-W664 HydrophobicContact CE3-CH2 4.18Å; W587-W664 HydrophobicContact CE3-CZ2 4.03Å; W587-W664 HydrophobicContact CH2-CH2 4.32Å; W587-W664 AromaticContact CH2-CZ2 3.62Å; W587-W664 HydrophobicContact CH2-CZ2 3.62Å; W587-W664 AromaticContact CZ2-CZ2 3.76Å; W587-W664 HydrophobicContact CZ2-CZ2 3.76Å; W587-W664 HydrophobicContact CZ3-CH2 4.02Å; W587-W664 AromaticContact CZ3-CZ2 3.76Å; W587-W664 HydrophobicContact CZ3-CZ2 3.76Å; N662-W664 HydrophobicContact CB-CE3 4.45Å; N662-W664 HydrophobicContact CB-CH2 3.92Å; N662-W664 HydrophobicContact CB-CZ3 3.65Å; N662-W664 WeakPolarHBondContact ND2-CH2 3.43Å; N662-W664 VanDerWaalsContact OD1-CH2 3.28Å; N662-W664 WeakPolarHBondContact OD1-CH2 3.31Å; N662-W664 VanDerWaalsContact OD1-CZ3 3.32Å; N662-W664 WeakPolarHBondContact OD1-CZ3 3.45Å
665N90.8Very high94.1Very high47 Ų4731.2 Ų31.225%0.25117%0.172SC..SBendtrans-142.3153.5175.369.8-4.9000113S570 T571 W572 V663S570-N665 VanDerWaalsContact CB-O 3.28Å; S570-N665 WeakPolarHBondContact CB-O 3.18Å; S570-N665 PolarHBondContact OG-O 2.87Å; S570-N665 PolarHBondContact OG-OD1 3.25Å; S570-N665 VanDerWaalsContact OG-OD1 3.06Å; T571-N665 PolarHBondContact N-OD1 3.29Å; T571-N665 PolarHBondContact OG1-ND2 2.8Å; W572-N665 PolarHBondContact N-OD1 3.14Å; V663-N665 WeakPolarHBondContact CG1-O 3.46Å
666K91.9Very high93.9Very high134 Ų13428.6 Ų28.658%0.58316%0.16SC*.SBendtrans52.3-139.2-177.8-54.7-63.4-174.4176.10111.7R528 G568R528-K666 PolarHBondContact N-O 3.19Å; G568-K666 WeakPolarHBondContact O-CB 3.38Å
667C93.8Very high93.5Very high30 Ų3027.5 Ų27.520%0.20315%0.153CC..EExtended strand (participates in β ladder)trans-135.7161.9-178.360.40000113.3T525 V526 E527 G568T525-C667 HydrophobicContact CG2-CB 3.96Å; V526-C667 CarbonylContact O-C 3.46Å; V526-C667 WeakPolarHBondContact O-CA 3.43Å; V526-C667 VanDerWaalsContact O-CB 3.25Å; V526-C667 WeakPolarHBondContact O-CB 3.28Å; E527-C667 HydrophobicContact CB-CB 4Å; E527-C667 HydrophobicContact CG-CB 4.33Å; G568-C667 WeakPolarHBondContact CA-O 3.26Å; G568-C667 PolarHBondContact N-O 2.85Å
668L96.3Very high92.9Very high0 Ų034.5 Ų34.50%019%0.191CC..EExtended strand (participates in β ladder)trans-122.2141.7162.2-62.5-178.6000109T525 V526 L566 I567 Y573 I575 V663T525-L668 WeakPolarHBondContact CA-O 3.46Å; V526-L668 HydrophobicContact CG1-CB 4.32Å; V526-L668 PolarHBondContact N-O 3.11Å; V526-L668 PolarHBondContact O-N 2.8Å; L566-L668 WeakPolarHBondContact O-CA 3.26Å; I567-L668 HydrophobicContact CG1-CD2 4.48Å; Y573-L668 HydrophobicContact CD1-CD2 4.24Å; Y573-L668 HydrophobicContact CG-CD1 4.34Å; Y573-L668 HydrophobicContact CG-CD2 4.37Å; I575-L668 HydrophobicContact CD1-CD1 4.05Å; I575-L668 HydrophobicContact CG1-CD1 3.87Å; V663-L668 HydrophobicContact CG2-CB 4.37Å; V663-L668 HydrophobicContact CG2-CD1 3.74Å; V663-L668 HydrophobicContact CG2-CG 3.83Å
669T97.3Very high92.2Very high42 Ų4238.8 Ų38.826%0.25821%0.21SC..EExtended strand (participates in β ladder)trans-118.5131.5173.5-59.60000109.3L524 T525 L566L524-T669 CarbonylContact O-C 3.54Å; L524-T669 WeakPolarHBondContact O-CA 3.33Å; T525-T669 WeakPolarHBondContact CG2-OG1 3.36Å; T525-T669 WeakPolarHBondContact OG1-CG2 3.42Å; T525-T669 PolarHBondContact OG1-OG1 2.9Å; L566-T669 PolarHBondContact N-O 3.43Å; L566-T669 PolarHBondContact O-N 3.19Å; L566-T669 VanDerWaalsContact O-N 3.16Å
670I97.4Very high91.4Very high2 Ų239 Ų391%0.0121%0.211CC..EExtended strand (participates in β ladder)trans-97.7139.4-179.156.8166.1000111.9F506 L508 L524 E564 F661 T672F506-I670 HydrophobicContact CD2-CD1 3.92Å; F506-I670 HydrophobicContact CE2-CD1 3.53Å; F506-I670 HydrophobicContact CZ-CD1 4.34Å; L508-I670 HydrophobicContact CD2-CD1 3.82Å; L508-I670 HydrophobicContact CD2-CG1 4.48Å; L508-I670 HydrophobicContact CD2-CG2 4.47Å; L508-I670 HydrophobicContact CG-CD1 3.73Å; L508-I670 HydrophobicContact CG-CG1 4.27Å; L524-I670 HydrophobicContact CB-CG1 4.4Å; L524-I670 HydrophobicContact CD2-CD1 4.31Å; L524-I670 HydrophobicContact CD2-CG1 4.12Å; L524-I670 VanDerWaalsContact O-CG1 3.3Å; L524-I670 WeakPolarHBondContact O-CG1 3.38Å; L524-I670 PolarHBondContact O-N 3.27Å; E564-I670 CarbonylContact O-C 3.6Å; E564-I670 WeakPolarHBondContact O-CA 3.31Å; F661-I670 HydrophobicContact CD1-CG2 4.22Å; F661-I670 HydrophobicContact CE1-CG2 3.56Å; F661-I670 HydrophobicContact CE2-CG2 4.19Å; F661-I670 HydrophobicContact CZ-CG2 3.56Å; I670-T672 HydrophobicContact CB-CG2 4.16Å; I670-T672 HydrophobicContact CD1-CG2 3.76Å; I670-T672 HydrophobicContact CG1-CG2 4.16Å
671L96.4Very high90.2Very high63 Ų6342.2 Ų42.233%0.3323%0.226SC..EExtended strand (participates in β ladder)trans-109.1125.3163.8-55.6-179.1000107.9W563 E564 L566 L674W563-L671 WeakPolarHBondContact CB-O 3.47Å; E564-L671 HydrophobicContact CB-CB 4.28Å; E564-L671 PolarHBondContact N-O 3.36Å; E564-L671 PolarHBondContact O-N 3.46Å; L566-L671 HydrophobicContact CD1-CD1 3.68Å; L566-L671 HydrophobicContact CD1-CD2 4.37Å; L566-L671 HydrophobicContact CD1-CG 3.64Å; L671-L674 HydrophobicContact CB-CD1 4.01Å; L671-L674 HydrophobicContact CB-CD2 4.39Å; L671-L674 HydrophobicContact CB-CG 4.38Å
672T94.8Very high88.6Confident31 Ų3145.7 Ų45.719%0.1926%0.263CS..  trans-135163.7-174.173.70000110F506 W563 I670 L674F506-T672 HydrophobicContact CD1-CG2 3.59Å; F506-T672 HydrophobicContact CD2-CG2 3.93Å; F506-T672 HydrophobicContact CE1-CG2 3.35Å; F506-T672 HydrophobicContact CE2-CG2 3.7Å; F506-T672 HydrophobicContact CG-CG2 3.87Å; F506-T672 HydrophobicContact CZ-CG2 3.4Å; F506-T672 PolarHBondContact N-OG1 2.71Å; F506-T672 VanDerWaalsContact N-OG1 3.14Å; F506-T672 WeakPolarHBondContact O-CG2 3.5Å; F506-T672 PolarHBondContact O-OG1 3.44Å; W563-T672 HydrophobicContact CB-CG2 4.47Å; I670-T672 HydrophobicContact CB-CG2 4.16Å; I670-T672 HydrophobicContact CD1-CG2 3.76Å; I670-T672 HydrophobicContact CG1-CG2 4.16Å; T672-L674 PolarHBondContact O-N 3.12Å
673G89.4Confident86.7Confident24 Ų2449.9 Ų49.925%0.24729%0.285CS..SBendtrans75.912.4-172.400000114S503S503-G673 WeakPolarHBondContact O-CA 3.02Å
674L90.8Very high84.4Confident41 Ų4157.8 Ų57.822%0.21532%0.321CS..PPolyproline II helixtrans-71147-177.5-61.8179.8000111.1S503 Y562 E564 L671 T672S503-L674 VanDerWaalsContact CB-O 3.28Å; S503-L674 WeakPolarHBondContact CB-O 3.45Å; S503-L674 PolarHBondContact N-O 2.97Å; S503-L674 PolarHBondContact OG-O 3.38Å; Y562-L674 HydrophobicContact CD1-CB 3.99Å; Y562-L674 HydrophobicContact CD1-CD1 4.03Å; Y562-L674 HydrophobicContact CE1-CD1 3.91Å; E564-L674 HydrophobicContact CB-CD1 4.13Å; E564-L674 HydrophobicContact CG-CD1 3.68Å; L671-L674 HydrophobicContact CB-CD1 4.01Å; L671-L674 HydrophobicContact CB-CD2 4.39Å; L671-L674 HydrophobicContact CB-CG 4.38Å; T672-L674 PolarHBondContact O-N 3.12Å
675P89Confident81.9Confident76 Ų7658.9 Ų58.949%0.49433%0.334SS..PPolyproline II helixtrans-63.3161.5158.731.6-35.2000109.6Y562Y562-P675 WeakPolarHBondContact CD1-O 3.27Å
676I89.3Confident79.5Confident12 Ų1259.9 Ų59.96%0.06236%0.356CS..PPolyproline II helixtrans-80.7129.1171.8-49.2-161.3000107.6R560 L627 D678 L680R560-I676 HydrophobicContact CB-CD1 3.58Å; L627-I676 HydrophobicContact CD1-CD1 3.73Å; L627-I676 HydrophobicContact CD1-CG2 4.09Å; I676-D678 PolarHBondContact O-N 3.39Å; I676-L680 HydrophobicContact CG2-CB 4.09Å
677P87.6Confident76.5Confident29 Ų2965.2 Ų65.219%0.18839%0.39CS..PPolyproline II helixtrans-58.5136.9178.5-2533.4000112.2Y562 H679 L680 E681Y562-P677 HydrophobicContact CD1-CG 4.21Å; Y562-P677 HydrophobicContact CE1-CG 3.73Å; P677-H679 VanDerWaalsContact CB-CE1 3.46Å; P677-H679 WeakPolarHBondContact CB-CE1 3.42Å; P677-H679 PolarHBondContact O-N 2.6Å; P677-H679 VanDerWaalsContact O-N 3.07Å; P677-L680 HydrophobicContact CB-CG 4.42Å; P677-L680 HydrophobicContact CG-CD1 4.31Å; P677-L680 WeakPolarHBondContact O-CA 3.49Å; P677-L680 WeakPolarHBondContact O-CB 3.39Å; P677-L680 PolarHBondContact O-N 3.47Å; P677-E681 PolarHBondContact O-N 3.03Å
678D82.6Confident75.7Confident146 Ų14667 Ų6778%0.78140%0.4SS*.Hα-helixtrans-51.8-38.8-174.1-40.9-24.6000113.1I676 L680 E681I676-D678 PolarHBondContact O-N 3.39Å; D678-L680 PolarHBondContact O-N 3.37Å; D678-L680 VanDerWaalsContact O-N 3.13Å; D678-E681 PolarHBondContact O-N 2.78Å; D678-E681 VanDerWaalsContact O-N 3.12Å
679H81.9Confident74.6Confident93 Ų9370.5 Ų70.543%0.43142%0.421SS..Hα-helixtrans-67.1-8.7178.269.7-87.6000114.5S643 P677 L683S643-H679 PolarHBondContact OG-CE1 3.37Å; S643-H679 VanDerWaalsContact OG-CE1 3.26Å; S643-H679 PolarHBondContact OG-NE2 2.92Å; P677-H679 VanDerWaalsContact CB-CE1 3.46Å; P677-H679 WeakPolarHBondContact CB-CE1 3.42Å; P677-H679 PolarHBondContact O-N 2.6Å; P677-H679 VanDerWaalsContact O-N 3.07Å; H679-L683 WeakPolarHBondContact O-CD1 3.38Å
680L81.4Confident73.3Confident4 Ų472.1 Ų72.12%0.02143%0.43CS..Hα-helixtrans-108.8-11.8174.3-55-174.9000113Y562 L627 Y638 I676 P677 D678 G682 L683Y562-L680 HydrophobicContact CE2-CD1 4.16Å; L627-L680 HydrophobicContact CD2-CB 4.4Å; Y638-L680 HydrophobicContact CD1-CD1 4.43Å; Y638-L680 HydrophobicContact CD1-CD2 3.83Å; Y638-L680 HydrophobicContact CD2-CD1 4.1Å; Y638-L680 HydrophobicContact CE1-CD1 4.39Å; Y638-L680 HydrophobicContact CE1-CD2 3.4Å; Y638-L680 VanDerWaalsContact CE1-CD2 3.4Å; Y638-L680 HydrophobicContact CE2-CD1 4.07Å; Y638-L680 HydrophobicContact CE2-CD2 4.41Å; Y638-L680 HydrophobicContact CG-CD1 4.3Å; I676-L680 HydrophobicContact CG2-CB 4.09Å; P677-L680 HydrophobicContact CB-CG 4.42Å; P677-L680 HydrophobicContact CG-CD1 4.31Å; P677-L680 WeakPolarHBondContact O-CA 3.49Å; P677-L680 WeakPolarHBondContact O-CB 3.39Å; P677-L680 PolarHBondContact O-N 3.47Å; D678-L680 PolarHBondContact O-N 3.37Å; D678-L680 VanDerWaalsContact O-N 3.13Å; L680-G682 PolarHBondContact O-N 3.03Å; L680-L683 HydrophobicContact CD2-CD1 4.06Å
681E70.6Confident71.9Confident68 Ų6876.2 Ų76.232%0.31846%0.455SS..Hα-helixtrans-66.7-36.1-179.6-75.2-98.4122.600112.5K500 P677 D678K500-E681 IonicContact NZ-OE1 2.72Å; K500-E681 PolarHBondContact NZ-OE1 2.68Å; P677-E681 PolarHBondContact O-N 3.03Å; D678-E681 PolarHBondContact O-N 2.78Å; D678-E681 VanDerWaalsContact O-N 3.12Å
682G60.9Low70.4Confident75 Ų7577 Ų7777%0.77346%0.462SS*.THydrogen-bonded Turntrans-97.33.1-175.900000116.1L680 E684L680-G682 PolarHBondContact O-N 3.03Å; G682-E684 PolarHBondContact O-N 3.09Å
683L54Low68.8Low90 Ų9080.1 Ų80.147%0.47148%0.481SS..  trans-91.792.4-179.3-71.4176.2000111.3H679 L680H679-L683 WeakPolarHBondContact O-CD1 3.38Å; L680-L683 HydrophobicContact CD2-CD1 4.06Å
684E45.9Very low67.3Low165 Ų16584.1 Ų84.177%0.77150%0.497SS*.  trans-70.5128.4152.1-67.8-161.4166.800108.8G682 G686G682-E684 PolarHBondContact O-N 3.09Å; E684-G686 VanDerWaalsContact C-N 3.33Å; E684-G686 PolarHBondContact O-N 3.26Å
685P37.3Very low65.5Low64 Ų6487.4 Ų87.442%0.41652%0.519SS..SBendtrans-74.981.5-176.430.1-35.8000111.5Y634Y634-P685 HydrophobicContact CE1-CG 4.49Å
686G40.2Very low63.5Low69 Ų6988.3 Ų88.371%0.71152%0.521SS*.  trans-155.16.7-176.700000117.1E684E684-G686 VanDerWaalsContact C-N 3.33Å; E684-G686 PolarHBondContact O-N 3.26Å
687N30.7Very low61.2Low245 Ų24595.3 Ų95.3100%1.3156%0.563SS**  trans-122.40172-87.4-28.3000110.1

Retrieved 687 of 687 residues in 613.6 ms (Link to these results)

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