A0A5K4FD95_SCHMA Loading...

DUF3883 domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4FD95, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 780 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
1M35.5Very low37.8Very low73 Ų7348.2 Ų48.236%0.3628%0.281SS..  0152.40-70.7-174-152.900108.8V15 M16 I25 I44 L70 V72 W75M1-V15 CarbonylContact C-O 3.55Å; M1-V15 WeakPolarHBondContact CA-O 3.23Å; M1-M16 HydrophobicContact CE-CE 3.45Å; M1-M16 VanDerWaalsContact CE-CE 3.45Å; M1-M16 HydrophobicContact CE-CG 4.3Å; M1-M16 HydrophobicContact CE-SD 4.21Å; M1-M16 HydrophobicContact CG-CG 3.92Å; M1-M16 HydrophobicContact SD-CE 4.28Å; M1-I25 HydrophobicContact CG-CD1 4.33Å; M1-I25 HydrophobicContact SD-CD1 3.93Å; M1-I44 HydrophobicContact CB-CD1 3.49Å; M1-I44 VanDerWaalsContact CB-CD1 3.49Å; M1-L70 HydrophobicContact SD-CD1 3.97Å; M1-V72 HydrophobicContact CE-CB 3.88Å; M1-V72 HydrophobicContact CE-CG1 3.4Å; M1-V72 HydrophobicContact CE-CG2 3.46Å; M1-V72 VanDerWaalsContact CE-CG2 3.46Å; M1-W75 HydrophobicContact CE-CE3 3.73Å; M1-W75 HydrophobicContact CE-CZ3 3.98Å; M1-W75 HydrophobicContact SD-CE3 4.05Å; M1-W75 HydrophobicContact SD-CZ3 3.7Å
2S35Very low39.4Very low57 Ų5744.3 Ų44.340%0.39926%0.259SS..EExtended strand (participates in β ladder)trans-134.5155173.960.80000110.2V15S2-V15 PolarHBondContact N-O 3.22Å; S2-V15 PolarHBondContact O-N 3.03Å
3T36.5Very low41Very low35 Ų3543.2 Ų43.222%0.21526%0.255CS..EExtended strand (participates in β ladder)trans-99.3144.8175.7410000111L12 L14 G42 I44 F51T3-L12 HydrophobicContact CG2-CD1 4.42Å; T3-L12 HydrophobicContact CG2-CD2 4.26Å; T3-L14 HydrophobicContact CG2-CD2 3.43Å; T3-L14 VanDerWaalsContact CG2-CD2 3.43Å; T3-G42 PolarHBondContact OG1-O 3.26Å; T3-I44 HydrophobicContact CG2-CD1 3.85Å; T3-I44 HydrophobicContact CG2-CG1 3.45Å; T3-I44 VanDerWaalsContact CG2-CG1 3.45Å; T3-F51 HydrophobicContact CG2-CD2 3.58Å; T3-F51 HydrophobicContact CG2-CE2 3.37Å; T3-F51 HydrophobicContact CG2-CZ 4.48Å
4K38.1Very low42.7Very low72 Ų7240.1 Ų40.131%0.31324%0.237SC..EExtended strand (participates in β ladder)trans-13399.8174.3-170.8-167.9-179.4179.80108.3S13K4-S13 WeakPolarHBondContact CA-O 3.45Å; K4-S13 WeakPolarHBondContact CB-O 3.36Å; K4-S13 PolarHBondContact N-O 3.06Å; K4-S13 PolarHBondContact O-N 3.18Å
5T39.9Very low44.2Very low8 Ų839.1 Ų39.15%0.04923%0.231CC..EExtended strand (participates in β ladder)trans-70.9135.216425.70000109.2L12 T39 F653 R699T5-L12 HydrophobicContact CG2-CD1 3.64Å; T5-L12 HydrophobicContact CG2-CG 4.48Å; T5-T39 HydrophobicContact CG2-CG2 4.27Å; T5-F653 WeakPolarHBondContact OG1-CD1 3.36Å; T5-F653 WeakPolarHBondContact OG1-CE1 3.14Å; T5-R699 PolarHBondContact O-NH2 2.61Å
6G32.9Very low45.6Very low20 Ų2037.1 Ų37.121%0.20622%0.218CC..EExtended strand (participates in β ladder)trans-105.5121.1164.700000109E8 Q11G6-E8 VanDerWaalsContact C-N 3.33Å; G6-E8 PolarHBondContact O-N 3.49Å; G6-Q11 PolarHBondContact N-O 3.12Å
7C32.5Very low46.8Very low55 Ų5541.8 Ų41.837%0.37224%0.236SC..THydrogen-bonded Turntrans-68.5-2.1-168.1-95.60000118.6F653 I711C7-F653 WeakPolarHBondContact SG-CE2 3.22Å; C7-F653 WeakPolarHBondContact SG-CZ 3.33Å; C7-I711 HydrophobicContact CB-CD1 3.71Å
8E35.1Very low47.6Very low53 Ų5340 Ų4025%0.24823%0.226CC..THydrogen-bonded Turntrans-124.46.1-170.6-77.9165.6153.400114.9G6 I703 E708 I711G6-E8 VanDerWaalsContact C-N 3.33Å; G6-E8 PolarHBondContact O-N 3.49Å; E8-I703 WeakPolarHBondContact OE1-CG2 3.36Å; E8-E708 WeakPolarHBondContact CB-O 3.13Å; E8-I711 HydrophobicContact CB-CD1 3.85Å; E8-I711 HydrophobicContact CB-CG1 4.49Å; E8-I711 HydrophobicContact CG-CD1 3.96Å; E8-I711 WeakPolarHBondContact OE2-CD1 3.45Å; E8-I711 WeakPolarHBondContact OE2-CG1 3.33Å
9C34.3Very low48.3Very low84 Ų8443.8 Ų43.857%0.56824%0.242SC*.THydrogen-bonded Turntrans-138.911.6172.8-83.70000114.2Q11C9-Q11 HydrophobicContact CB-CB 4.21Å; C9-Q11 HydrophobicContact CB-CG 3.64Å; C9-Q11 PolarHBondContact O-N 3.01Å; C9-Q11 VanDerWaalsContact O-N 3.12Å
10G44.7Very low48.3Very low4 Ų444.1 Ų44.14%0.04126%0.255CS..THydrogen-bonded Turntrans58.221.9-167.800000112.4L30G10-L30 WeakPolarHBondContact O-CD1 3.46Å
11Q51Low48.4Very low69 Ų6943 Ų4332%0.32225%0.248SC..EExtended strand (participates in β ladder)trans-90.6122.1-174.1-77.9176.55.900110.1G6 C9G6-Q11 PolarHBondContact N-O 3.12Å; C9-Q11 HydrophobicContact CB-CB 4.21Å; C9-Q11 HydrophobicContact CB-CG 3.64Å; C9-Q11 PolarHBondContact O-N 3.01Å; C9-Q11 VanDerWaalsContact O-N 3.12Å
12L57.4Low49.4Very low2 Ų245 Ų451%0.0126%0.255CS..EExtended strand (participates in β ladder)trans-104.1119.3172.1-175.1130000110T3 T5 L14 I28 T39 F51T3-L12 HydrophobicContact CG2-CD1 4.42Å; T3-L12 HydrophobicContact CG2-CD2 4.26Å; T5-L12 HydrophobicContact CG2-CD1 3.64Å; T5-L12 HydrophobicContact CG2-CG 4.48Å; L12-L14 HydrophobicContact CD2-CD2 3.97Å; L12-L14 HydrophobicContact CD2-CG 4.03Å; L12-I28 HydrophobicContact CD2-CD1 3.6Å; L12-I28 HydrophobicContact CD2-CG1 4.1Å; L12-I28 PolarHBondContact O-N 2.96Å; L12-T39 HydrophobicContact CB-CG2 4.24Å; L12-T39 HydrophobicContact CD1-CG2 4.09Å; L12-F51 HydrophobicContact CD1-CE2 3.81Å; L12-F51 HydrophobicContact CD1-CZ 3.46Å; L12-F51 VanDerWaalsContact CD1-CZ 3.46Å; L12-F51 HydrophobicContact CD2-CD2 4.48Å; L12-F51 HydrophobicContact CD2-CE1 3.73Å; L12-F51 HydrophobicContact CD2-CE2 3.65Å; L12-F51 HydrophobicContact CD2-CZ 3.24Å; L12-F51 HydrophobicContact CG-CE2 4.38Å; L12-F51 HydrophobicContact CG-CZ 3.94Å
13S60.1Low50.6Low30 Ų3042.3 Ų42.321%0.2124%0.236CC..EExtended strand (participates in β ladder)trans-95130.9172.2-57.60000109.5K4K4-S13 WeakPolarHBondContact CA-O 3.45Å; K4-S13 WeakPolarHBondContact CB-O 3.36Å; K4-S13 PolarHBondContact N-O 3.06Å; K4-S13 PolarHBondContact O-N 3.18Å
14L64.8Low51.7Low0 Ų042.2 Ų42.20%024%0.236CC..EExtended strand (participates in β ladder)trans-95.3143.9170.8-71.2173000108.8T3 L12 I25 I28 I44 F51 L70 W75T3-L14 HydrophobicContact CG2-CD2 3.43Å; T3-L14 VanDerWaalsContact CG2-CD2 3.43Å; L12-L14 HydrophobicContact CD2-CD2 3.97Å; L12-L14 HydrophobicContact CD2-CG 4.03Å; L14-I25 HydrophobicContact CB-CB 3.89Å; L14-I25 HydrophobicContact CB-CD1 4.13Å; L14-I25 HydrophobicContact CB-CG2 4.21Å; L14-I25 PolarHBondContact N-O 2.8Å; L14-I25 WeakPolarHBondContact O-CA 3.21Å; L14-I25 WeakPolarHBondContact O-CB 3.44Å; L14-I25 PolarHBondContact O-N 3.42Å; L14-I28 HydrophobicContact CD1-CD1 3.75Å; L14-I28 HydrophobicContact CD1-CG1 4.08Å; L14-I28 HydrophobicContact CG-CD1 4.14Å; L14-I28 HydrophobicContact CG-CG1 4.37Å; L14-I44 HydrophobicContact CD2-CD1 3.81Å; L14-I44 HydrophobicContact CD2-CG1 4.24Å; L14-F51 HydrophobicContact CD2-CD2 4.24Å; L14-L70 HydrophobicContact CD1-CD1 4.44Å; L14-L70 HydrophobicContact CD1-CD2 3.96Å; L14-W75 HydrophobicContact CD1-CH2 3.72Å; L14-W75 HydrophobicContact CD1-CZ3 4.31Å
15V65.2Low52.8Low25 Ų2538.9 Ų38.915%0.15222%0.222CC..EExtended strand (participates in β ladder)trans-124123.4175.5-173.20000109.4M1 S2 F22 I23M1-V15 CarbonylContact C-O 3.55Å; M1-V15 WeakPolarHBondContact CA-O 3.23Å; S2-V15 PolarHBondContact N-O 3.22Å; S2-V15 PolarHBondContact O-N 3.03Å; V15-F22 HydrophobicContact CG1-CB 4.09Å; V15-F22 HydrophobicContact CG1-CD1 3.79Å; V15-F22 HydrophobicContact CG1-CG 4.44Å; V15-I23 WeakPolarHBondContact CA-O 3.26Å
16M66.3Low53.7Low6 Ų641.6 Ų41.63%0.0323%0.233CC..EExtended strand (participates in β ladder)trans-87.5147.1168.6-143171.5-72.900110.2M1 V18 F22 I23 I25 W75 M76 I79M1-M16 HydrophobicContact CE-CE 3.45Å; M1-M16 VanDerWaalsContact CE-CE 3.45Å; M1-M16 HydrophobicContact CE-CG 4.3Å; M1-M16 HydrophobicContact CE-SD 4.21Å; M1-M16 HydrophobicContact CG-CG 3.92Å; M1-M16 HydrophobicContact SD-CE 4.28Å; M16-V18 HydrophobicContact CB-CG2 4.1Å; M16-V18 HydrophobicContact CG-CG2 3.61Å; M16-V18 HydrophobicContact SD-CG2 3.45Å; M16-V18 WeakPolarHBondContact SD-CG2 3.45Å; M16-F22 CarbonylContact O-C 3.49Å; M16-F22 WeakPolarHBondContact O-CA 3.39Å; M16-I23 HydrophobicContact CB-CB 4.23Å; M16-I23 PolarHBondContact N-O 3.46Å; M16-I23 PolarHBondContact O-N 2.65Å; M16-I25 HydrophobicContact CB-CD1 3.61Å; M16-I25 HydrophobicContact CB-CG1 3.86Å; M16-I25 HydrophobicContact CE-CD1 3.47Å; M16-I25 VanDerWaalsContact CE-CD1 3.47Å; M16-I25 HydrophobicContact CE-CG1 3.96Å; M16-I25 HydrophobicContact CG-CD1 4.13Å; M16-W75 HydrophobicContact CE-CB 3.56Å; M16-W75 HydrophobicContact CE-CD2 4.05Å; M16-W75 HydrophobicContact CE-CE3 3.48Å; M16-W75 VanDerWaalsContact CE-CE3 3.48Å; M16-W75 HydrophobicContact CE-CG 4.15Å; M16-W75 HydrophobicContact CE-CZ3 4.43Å; M16-M76 HydrophobicContact SD-SD 3.72Å; M16-I79 HydrophobicContact CE-CD1 3.8Å; M16-I79 HydrophobicContact SD-CD1 3.74Å
17F66Low54.9Low118 Ų11842.5 Ų42.552%0.51823%0.232SC..EExtended strand (participates in β ladder)trans-113.1116.8163.4-177.5-101.3000107.4L21 F22F17-L21 WeakPolarHBondContact CA-O 3.49Å; F17-F22 HydrophobicContact CD2-CD1 4.13Å; F17-F22 HydrophobicContact CD2-CD2 4.22Å; F17-F22 AromaticContact CD2-CE1 3.94Å; F17-F22 HydrophobicContact CD2-CE1 3.94Å; F17-F22 HydrophobicContact CD2-CE2 4.03Å; F17-F22 HydrophobicContact CD2-CG 4.27Å; F17-F22 AromaticContact CD2-CZ 3.89Å; F17-F22 HydrophobicContact CD2-CZ 3.89Å; F17-F22 HydrophobicContact CE2-CD2 4.46Å; F17-F22 HydrophobicContact CE2-CE2 4.09Å; F17-F22 HydrophobicContact CE2-CZ 4.23Å
18V62.1Low56.1Low9 Ų940.5 Ų40.56%0.05522%0.217CC..EExtended strand (participates in β ladder)trans-133.9120.9-178.5-1770000107.5M16 G20 L21 I23 M76 I79M16-V18 HydrophobicContact CB-CG2 4.1Å; M16-V18 HydrophobicContact CG-CG2 3.61Å; M16-V18 HydrophobicContact SD-CG2 3.45Å; M16-V18 WeakPolarHBondContact SD-CG2 3.45Å; V18-G20 VanDerWaalsContact C-N 3.29Å; V18-G20 PolarHBondContact O-N 3.44Å; V18-G20 VanDerWaalsContact O-N 3.15Å; V18-L21 PolarHBondContact N-O 3.35Å; V18-L21 WeakPolarHBondContact O-CB 3.39Å; V18-L21 PolarHBondContact O-N 3.01Å; V18-I23 HydrophobicContact CB-CD1 3.98Å; V18-I23 HydrophobicContact CG2-CD1 4.14Å; V18-M76 HydrophobicContact CG1-CE 3.97Å; V18-M76 HydrophobicContact CG1-SD 4.48Å; V18-M76 HydrophobicContact CG2-CE 4.45Å; V18-M76 HydrophobicContact CG2-SD 3.91Å; V18-I79 HydrophobicContact CG2-CG2 4.49Å
19E61.3Low56.8Low112 Ų11243.4 Ų43.452%0.52323%0.234SC..THydrogen-bonded Turntrans48.344.1175.3-61-173.6174.800114.9L21 Q87E19-L21 VanDerWaalsContact C-N 3.28Å; E19-L21 PolarHBondContact O-N 3.17Å; E19-Q87 PolarHBondContact OE2-NE2 3.08Å
20G48.4Very low57.6Low49 Ų4940.9 Ų40.951%0.50522%0.215SC..THydrogen-bonded Turntrans84.8-6.9179.900000115V18V18-G20 VanDerWaalsContact C-N 3.29Å; V18-G20 PolarHBondContact O-N 3.44Å; V18-G20 VanDerWaalsContact O-N 3.15Å
21L48.9Very low57.5Low22 Ų2243.5 Ų43.512%0.11523%0.231CC..EExtended strand (participates in β ladder)trans-102.3131.6180-61.3173.8000111.2F17 V18 E19 I23 V83 F86 F114F17-L21 WeakPolarHBondContact CA-O 3.49Å; V18-L21 PolarHBondContact N-O 3.35Å; V18-L21 WeakPolarHBondContact O-CB 3.39Å; V18-L21 PolarHBondContact O-N 3.01Å; E19-L21 VanDerWaalsContact C-N 3.28Å; E19-L21 PolarHBondContact O-N 3.17Å; L21-I23 HydrophobicContact CB-CG1 4.29Å; L21-V83 HydrophobicContact CD1-CG1 4.05Å; L21-V83 HydrophobicContact CD1-CG2 4.33Å; L21-F86 HydrophobicContact CD1-CD1 4.3Å; L21-F114 HydrophobicContact CD1-CE1 4.35Å; L21-F114 HydrophobicContact CD1-CZ 4.24Å
22F57.3Low57.1Low115 Ų11545.9 Ų45.950%0.50426%0.256SS..EExtended strand (participates in β ladder)trans-83118165.5-73.1-82000109.2V15 M16 F17 Y115V15-F22 HydrophobicContact CG1-CB 4.09Å; V15-F22 HydrophobicContact CG1-CD1 3.79Å; V15-F22 HydrophobicContact CG1-CG 4.44Å; M16-F22 CarbonylContact O-C 3.49Å; M16-F22 WeakPolarHBondContact O-CA 3.39Å; F17-F22 HydrophobicContact CD2-CD1 4.13Å; F17-F22 HydrophobicContact CD2-CD2 4.22Å; F17-F22 AromaticContact CD2-CE1 3.94Å; F17-F22 HydrophobicContact CD2-CE1 3.94Å; F17-F22 HydrophobicContact CD2-CE2 4.03Å; F17-F22 HydrophobicContact CD2-CG 4.27Å; F17-F22 AromaticContact CD2-CZ 3.89Å; F17-F22 HydrophobicContact CD2-CZ 3.89Å; F17-F22 HydrophobicContact CE2-CD2 4.46Å; F17-F22 HydrophobicContact CE2-CE2 4.09Å; F17-F22 HydrophobicContact CE2-CZ 4.23Å; F22-Y115 WeakPolarHBondContact O-CE1 3.11Å
23I60.5Low56.3Low1 Ų151 Ų511%0.00528%0.283CS..EExtended strand (participates in β ladder)trans-112.9110-176.7-58.2179000107V15 M16 V18 L21 I25 I79 V83 F114 F119V15-I23 WeakPolarHBondContact CA-O 3.26Å; M16-I23 HydrophobicContact CB-CB 4.23Å; M16-I23 PolarHBondContact N-O 3.46Å; M16-I23 PolarHBondContact O-N 2.65Å; V18-I23 HydrophobicContact CB-CD1 3.98Å; V18-I23 HydrophobicContact CG2-CD1 4.14Å; L21-I23 HydrophobicContact CB-CG1 4.29Å; I23-I25 PolarHBondContact O-N 2.98Å; I23-I79 HydrophobicContact CD1-CD1 4.39Å; I23-I79 HydrophobicContact CD1-CG2 3.3Å; I23-I79 HydrophobicContact CG2-CD1 4.13Å; I23-I79 HydrophobicContact CG2-CG1 4.49Å; I23-V83 HydrophobicContact CD1-CG2 3.86Å; I23-F114 HydrophobicContact CG1-CE1 4.38Å; I23-F119 HydrophobicContact CG2-CD2 3.42Å; I23-F119 VanDerWaalsContact CG2-CD2 3.42Å; I23-F119 HydrophobicContact CG2-CE2 3.72Å; I23-F119 HydrophobicContact CG2-CG 4.29Å
24P59.8Low55.6Low32 Ų3255.3 Ų55.321%0.20831%0.313CS..EExtended strand (participates in β ladder)trans-64.6110.2171.626.5-30.3000108.1
25I61.2Low55.1Low3 Ų360 Ų602%0.01534%0.337CS..EExtended strand (participates in β ladder)trans-79.5130.2170.9-59158.8000105.9M1 L14 M16 I23 W75 L121M1-I25 HydrophobicContact CG-CD1 4.33Å; M1-I25 HydrophobicContact SD-CD1 3.93Å; L14-I25 HydrophobicContact CB-CB 3.89Å; L14-I25 HydrophobicContact CB-CD1 4.13Å; L14-I25 HydrophobicContact CB-CG2 4.21Å; L14-I25 PolarHBondContact N-O 2.8Å; L14-I25 WeakPolarHBondContact O-CA 3.21Å; L14-I25 WeakPolarHBondContact O-CB 3.44Å; L14-I25 PolarHBondContact O-N 3.42Å; M16-I25 HydrophobicContact CB-CD1 3.61Å; M16-I25 HydrophobicContact CB-CG1 3.86Å; M16-I25 HydrophobicContact CE-CD1 3.47Å; M16-I25 VanDerWaalsContact CE-CD1 3.47Å; M16-I25 HydrophobicContact CE-CG1 3.96Å; M16-I25 HydrophobicContact CG-CD1 4.13Å; I23-I25 PolarHBondContact O-N 2.98Å; I25-W75 HydrophobicContact CD1-CE3 3.85Å; I25-W75 HydrophobicContact CD1-CH2 4.44Å; I25-W75 HydrophobicContact CD1-CZ3 3.72Å; I25-W75 HydrophobicContact CG2-CD2 4.17Å; I25-W75 HydrophobicContact CG2-CE3 4.15Å; I25-W75 HydrophobicContact CG2-CH2 3.59Å; I25-W75 HydrophobicContact CG2-CZ2 3.62Å; I25-W75 HydrophobicContact CG2-CZ3 3.88Å; I25-L121 HydrophobicContact CB-CD1 4.14Å; I25-L121 HydrophobicContact CG1-CD1 3.98Å; I25-L121 HydrophobicContact CG2-CD1 3.84Å
26K58.4Low54.8Low64 Ų6464.4 Ų64.428%0.27836%0.36SS..EExtended strand (participates in β ladder)trans-11.5128169.4-165.9178.3-177.61790114.6I28 L121 S123K26-I28 PolarHBondContact O-N 3.25Å; K26-L121 VanDerWaalsContact CD-O 3.3Å; K26-L121 WeakPolarHBondContact CD-O 3.4Å; K26-L121 PolarHBondContact NZ-O 2.84Å; K26-S123 PolarHBondContact NZ-OG 3.47Å
27Q57.7Low54.6Low40 Ų4064.9 Ų64.919%0.18736%0.361CS..EExtended strand (participates in β ladder)trans-49.6129.3167.8-70.1177.3-28.900109.1N29Q27-N29 PolarHBondContact O-N 3.25Å
28I57Low54.5Low13 Ų1363.3 Ų63.37%0.06736%0.356CS..EExtended strand (participates in β ladder)trans-71.686.3166.3-52.2-174000105L12 L14 K26 L30 F51 P124L12-I28 HydrophobicContact CD2-CD1 3.6Å; L12-I28 HydrophobicContact CD2-CG1 4.1Å; L12-I28 PolarHBondContact O-N 2.96Å; L14-I28 HydrophobicContact CD1-CD1 3.75Å; L14-I28 HydrophobicContact CD1-CG1 4.08Å; L14-I28 HydrophobicContact CG-CD1 4.14Å; L14-I28 HydrophobicContact CG-CG1 4.37Å; K26-I28 PolarHBondContact O-N 3.25Å; I28-L30 VanDerWaalsContact C-N 3.28Å; I28-L30 WeakPolarHBondContact O-CD1 3.28Å; I28-L30 PolarHBondContact O-N 2.73Å; I28-F51 HydrophobicContact CD1-CD1 3.47Å; I28-F51 VanDerWaalsContact CD1-CD1 3.47Å; I28-F51 HydrophobicContact CD1-CE1 3.41Å; I28-F51 VanDerWaalsContact CD1-CE1 3.41Å; I28-F51 HydrophobicContact CD1-CG 4.37Å; I28-F51 HydrophobicContact CD1-CZ 4.26Å; I28-P124 HydrophobicContact CD1-CG 4.27Å; I28-P124 HydrophobicContact CG1-CG 4.24Å
29N49.5Very low54.6Low113 Ų11363.2 Ų63.260%0.60436%0.355SS*.  trans-65.298.8168.3-75.6-14.3000106Q27Q27-N29 PolarHBondContact O-N 3.25Å
30L52Low54.6Low31 Ų3158.1 Ų58.116%0.16233%0.331CS..  trans-55.5142.7167.5-65.9114.7000107.6G10 I28 S32 Y37 T39G10-L30 WeakPolarHBondContact O-CD1 3.46Å; I28-L30 VanDerWaalsContact C-N 3.28Å; I28-L30 WeakPolarHBondContact O-CD1 3.28Å; I28-L30 PolarHBondContact O-N 2.73Å; L30-S32 PolarHBondContact O-N 3.5Å; L30-Y37 HydrophobicContact CB-CE2 4.24Å; L30-Y37 HydrophobicContact CD2-CD2 4.19Å; L30-Y37 HydrophobicContact CD2-CE2 3.21Å; L30-Y37 WeakPolarHBondContact CD2-OH 3.16Å; L30-Y37 HydrophobicContact CG-CE2 4.29Å; L30-T39 WeakPolarHBondContact CD1-OG1 3.28Å; L30-T39 VanDerWaalsContact CD2-OG1 3.25Å; L30-T39 WeakPolarHBondContact CD2-OG1 3.29Å
31P43.1Very low55.3Low59 Ų5957 Ų5738%0.38331%0.313SS..  trans-48.7137.1-155.618.4-30.6000112.6D33 Y37P31-D33 PolarHBondContact O-N 3.47Å; P31-Y37 WeakPolarHBondContact CD-OH 3.36Å; P31-Y37 HydrophobicContact CG-CE1 4.14Å
32S41.4Very low56.1Low120 Ų12056 Ų5684%0.83931%0.308SS*.SBendtrans-56.80.6171.147.40000114.8L30L30-S32 PolarHBondContact O-N 3.5Å
33D41.7Very low56.9Low109 Ų10952.6 Ų52.658%0.58329%0.293SS*.SBendtrans-107.386.8-166.7-66.2-2.7000110.3P31 L35P31-D33 PolarHBondContact O-N 3.47Å; D33-L35 VanDerWaalsContact C-N 3.25Å; D33-L35 PolarHBondContact O-N 2.88Å
34S45.9Very low57.5Low121 Ų12153.7 Ų53.785%0.84630%0.299SS*.SBendtrans59.6-1.3148.764.80000121.1
35L52.7Low58.2Low97 Ų9752.3 Ų52.351%0.50829%0.29SS..  trans-106.1110174.7-79.2150.3000109.2D33 Y37D33-L35 VanDerWaalsContact C-N 3.25Å; D33-L35 PolarHBondContact O-N 2.88Å; L35-Y37 HydrophobicContact CB-CD1 3.88Å; L35-Y37 HydrophobicContact CB-CE1 4.31Å; L35-Y37 WeakPolarHBondContact O-CD1 3.25Å; L35-Y37 PolarHBondContact O-N 3.37Å; L35-Y37 VanDerWaalsContact O-N 3.08Å
36L59.7Low58.4Low118 Ų11856 Ų5662%0.61831%0.314SS*.  trans-71.299.8168.6-76.1114.4000108.1S58L36-S58 WeakPolarHBondContact CB-OG 3.3Å; L36-S58 VanDerWaalsContact O-CB 3.23Å; L36-S58 WeakPolarHBondContact O-CB 3.35Å; L36-S58 PolarHBondContact O-N 2.81Å; L36-S58 PolarHBondContact O-OG 3.49Å
37Y61.7Low58.9Low17 Ų1755.1 Ų55.17%0.06732%0.316CS..EExtended strand (participates in β ladder)trans-136150.6170.671.3-89.8000110.5L30 P31 L35 N55 E56 W64 E66L30-Y37 HydrophobicContact CB-CE2 4.24Å; L30-Y37 HydrophobicContact CD2-CD2 4.19Å; L30-Y37 HydrophobicContact CD2-CE2 3.21Å; L30-Y37 WeakPolarHBondContact CD2-OH 3.16Å; L30-Y37 HydrophobicContact CG-CE2 4.29Å; P31-Y37 WeakPolarHBondContact CD-OH 3.36Å; P31-Y37 HydrophobicContact CG-CE1 4.14Å; L35-Y37 HydrophobicContact CB-CD1 3.88Å; L35-Y37 HydrophobicContact CB-CE1 4.31Å; L35-Y37 WeakPolarHBondContact O-CD1 3.25Å; L35-Y37 PolarHBondContact O-N 3.37Å; L35-Y37 VanDerWaalsContact O-N 3.08Å; Y37-N55 HydrophobicContact CD2-CB 3.75Å; Y37-N55 HydrophobicContact CE2-CB 3.91Å; Y37-E56 CarbonylContact C-O 3.56Å; Y37-E56 WeakPolarHBondContact CA-O 3.45Å; Y37-E56 VanDerWaalsContact CB-O 3.24Å; Y37-E56 WeakPolarHBondContact CB-O 3.46Å; Y37-W64 HydrophobicContact CD1-CZ2 4.19Å; Y37-W64 HydrophobicContact CD2-CH2 4.24Å; Y37-W64 AromaticContact CD2-CZ2 3.68Å; Y37-W64 HydrophobicContact CD2-CZ2 3.68Å; Y37-W64 AromaticContact CE2-CZ2 3.94Å; Y37-W64 HydrophobicContact CE2-CZ2 3.94Å; Y37-W64 AromaticContact CG-CH2 3.98Å; Y37-W64 HydrophobicContact CG-CH2 3.98Å; Y37-W64 AromaticContact CG-CZ2 3.75Å; Y37-W64 HydrophobicContact CG-CZ2 3.75Å; Y37-E66 PolarHBondContact OH-OE1 2.85Å; Y37-E66 PolarHBondContact OH-OE2 2.8Å
38H64.6Low59.5Low85 Ų8554 Ų5439%0.39432%0.315SS..EExtended strand (participates in β ladder)trans-110.1133.1-177.2-54.7-66.6000109.7L40 N55 E56 S58H38-L40 PolarHBondContact O-N 2.94Å; H38-N55 CarbonylContact O-C 3.6Å; H38-N55 WeakPolarHBondContact O-CA 3.36Å; H38-E56 PolarHBondContact N-O 3.23Å; H38-E56 PolarHBondContact O-N 2.84Å; H38-S58 WeakPolarHBondContact NE2-CB 3.29Å
39T63.7Low60.5Low6 Ų655.9 Ų55.94%0.03732%0.322CS..EExtended strand (participates in β ladder)trans-78.5113.4168.4-65.70000109.9T5 L12 L30 L54 N55T5-T39 HydrophobicContact CG2-CG2 4.27Å; L12-T39 HydrophobicContact CB-CG2 4.24Å; L12-T39 HydrophobicContact CD1-CG2 4.09Å; L30-T39 WeakPolarHBondContact CD1-OG1 3.28Å; L30-T39 VanDerWaalsContact CD2-OG1 3.25Å; L30-T39 WeakPolarHBondContact CD2-OG1 3.29Å; T39-L54 CarbonylContact C-O 3.48Å; T39-L54 WeakPolarHBondContact CA-O 3.47Å; T39-N55 WeakPolarHBondContact CA-OD1 3.21Å; T39-N55 WeakPolarHBondContact CB-OD1 3.41Å; T39-N55 PolarHBondContact OG1-OD1 3.31Å
40L62.3Low62.1Low5 Ų551.4 Ų51.43%0.02630%0.297CS..EExtended strand (participates in β ladder)trans-77.8-43.4-178.2-56.9-173.1000112.5H38 L54 E56 Y353 E652H38-L40 PolarHBondContact O-N 2.94Å; L40-L54 HydrophobicContact CB-CB 4.28Å; L40-L54 HydrophobicContact CB-CD2 3.78Å; L40-L54 HydrophobicContact CB-CG 3.83Å; L40-L54 HydrophobicContact CD1-CD2 3.87Å; L40-L54 HydrophobicContact CD1-CG 3.94Å; L40-L54 HydrophobicContact CG-CD2 4.42Å; L40-L54 HydrophobicContact CG-CG 4.26Å; L40-L54 PolarHBondContact N-O 2.82Å; L40-E56 HydrophobicContact CD1-CB 3.87Å; L40-E56 HydrophobicContact CD2-CB 3.76Å; L40-E56 HydrophobicContact CG-CB 3.9Å; L40-Y353 HydrophobicContact CD1-CE1 4.02Å; L40-E652 WeakPolarHBondContact CA-OE1 3.3Å; L40-E652 HydrophobicContact CB-CG 3.7Å; L40-E652 WeakPolarHBondContact CB-OE1 2.98Å; L40-E652 HydrophobicContact CD2-CG 4.36Å; L40-E652 WeakPolarHBondContact CD2-OE1 3.45Å; L40-E652 WeakPolarHBondContact O-CB 3.2Å; L40-E652 WeakPolarHBondContact O-CG 2.83Å
41N62.7Low63.5Low25 Ų2550 Ų5013%0.13429%0.29CS..EExtended strand (participates in β ladder)trans-157.1172.5-178.3-162.21.7000110.6S53 L54 Y654N41-S53 CarbonylContact O-C 3.53Å; N41-S53 WeakPolarHBondContact O-CA 3.38Å; N41-L54 HydrophobicContact CB-CB 4.22Å; N41-L54 HydrophobicContact CB-CD2 4.34Å; N41-L54 PolarHBondContact N-O 2.98Å; N41-L54 PolarHBondContact O-N 2.88Å; N41-Y654 PolarHBondContact ND2-N 3.29Å; N41-Y654 VanDerWaalsContact ND2-N 3.13Å
42G65.4Low65.3Low1 Ų147.2 Ų47.21%0.0127%0.272CS..EExtended strand (participates in β ladder)trans-166.6154.3163.500000114.9T3 I52T3-G42 PolarHBondContact OG1-O 3.26Å; G42-I52 CarbonylContact C-O 3.51Å; G42-I52 WeakPolarHBondContact CA-O 3.41Å
43K73.4Confident67Low44 Ų4441.5 Ų41.519%0.19123%0.232CC..EExtended strand (participates in β ladder)trans-125.2133.7-176.7-162.7174.9-171.8173.50110I52 F356 E357 F358K43-I52 PolarHBondContact N-O 2.87Å; K43-I52 PolarHBondContact O-N 2.99Å; K43-F356 HydrophobicContact CB-CE2 3.74Å; K43-F356 HydrophobicContact CB-CZ 3.99Å; K43-F356 HydrophobicContact CD-CE2 4.44Å; K43-E357 IonicContact NZ-OE1 3.25Å; K43-E357 PolarHBondContact NZ-OE1 2.89Å; K43-E357 IonicContact NZ-OE2 2.82Å; K43-E357 PolarHBondContact NZ-OE2 2.84Å; K43-F358 HydrophobicContact CB-CE2 4.24Å; K43-F358 HydrophobicContact CD-CD2 4.36Å; K43-F358 HydrophobicContact CG-CD2 4.45Å; K43-F358 HydrophobicContact CG-CE2 4.24Å
44I74.5Confident68.7Low24 Ų2436.9 Ų36.912%0.12321%0.207CC..EExtended strand (participates in β ladder)trans-87.5140.5170.3-53.2-176.4000108.2M1 T3 L14 Y50 F51 L70M1-I44 HydrophobicContact CB-CD1 3.49Å; M1-I44 VanDerWaalsContact CB-CD1 3.49Å; T3-I44 HydrophobicContact CG2-CD1 3.85Å; T3-I44 HydrophobicContact CG2-CG1 3.45Å; T3-I44 VanDerWaalsContact CG2-CG1 3.45Å; L14-I44 HydrophobicContact CD2-CD1 3.81Å; L14-I44 HydrophobicContact CD2-CG1 4.24Å; I44-Y50 WeakPolarHBondContact CA-O 3.09Å; I44-Y50 WeakPolarHBondContact CG2-O 3.4Å; I44-F51 HydrophobicContact CG1-CD2 4.18Å; I44-L70 HydrophobicContact CG2-CD1 4.28Å
45S74.5Confident70.1Confident4 Ų431.1 Ų31.13%0.02817%0.167CC..  trans-62.3152.4173.3670000111.5C47 G48 K49 Y50S45-C47 PolarHBondContact O-N 2.77Å; S45-C47 VanDerWaalsContact O-N 3.09Å; S45-C47 PolarHBondContact OG-SG 3.43Å; S45-G48 WeakPolarHBondContact O-CA 3.25Å; S45-G48 PolarHBondContact O-N 3.34Å; S45-K49 PolarHBondContact OG-N 2.89Å; S45-Y50 PolarHBondContact N-O 3.36Å; S45-Y50 PolarHBondContact OG-N 2.87Å; S45-Y50 VanDerWaalsContact OG-N 3.1Å; S45-Y50 PolarHBondContact OG-O 3.42Å
46P65.4Low71.2Confident80 Ų8027.2 Ų27.252%0.51915%0.146SC..THydrogen-bonded Turntrans-55.4-30.4176.8-23.729.6000113.8G48 Y427P46-G48 VanDerWaalsContact C-N 3.26Å; P46-G48 PolarHBondContact O-N 2.85Å; P46-Y427 HydrophobicContact CB-CE1 4.4Å; P46-Y427 HydrophobicContact CG-CD1 4.5Å; P46-Y427 HydrophobicContact CG-CE1 3.68Å; P46-Y427 HydrophobicContact CG-CE2 3.8Å; P46-Y427 WeakPolarHBondContact CG-OH 3.45Å
47C67.8Low71.8Confident46 Ų4622.2 Ų22.231%0.31112%0.12SC..THydrogen-bonded Turntrans-79.4-3.4176.665.50000114.1S45 K49 Y380S45-C47 PolarHBondContact O-N 2.77Å; S45-C47 VanDerWaalsContact O-N 3.09Å; S45-C47 PolarHBondContact OG-SG 3.43Å; C47-K49 PolarHBondContact O-N 3.48Å; C47-K49 VanDerWaalsContact O-N 3.13Å; C47-Y380 HydrophobicContact CB-CD2 3.96Å; C47-Y380 HydrophobicContact CB-CE2 4.01Å; C47-Y380 HydrophobicContact CB-CG 4.37Å
48G71.6Confident72.1Confident15 Ų1523.6 Ų23.616%0.15513%0.132CC..SBendtrans71.7-1.2179.100000115.5S45 P46 V72S45-G48 WeakPolarHBondContact O-CA 3.25Å; S45-G48 PolarHBondContact O-N 3.34Å; P46-G48 VanDerWaalsContact C-N 3.26Å; P46-G48 PolarHBondContact O-N 2.85Å; G48-V72 WeakPolarHBondContact O-CG2 3.34Å
49K77.8Confident72.2Confident53 Ų5325.3 Ų25.323%0.2314%0.143CC..SBendtrans-91.9-15.3-173.7-65.3-172.6-179.9-1730114.6S45 C47 L70 L378S45-K49 PolarHBondContact OG-N 2.89Å; C47-K49 PolarHBondContact O-N 3.48Å; C47-K49 VanDerWaalsContact O-N 3.13Å; K49-L70 PolarHBondContact O-N 2.6Å; K49-L378 PolarHBondContact NZ-O 2.98Å
50Y81.4Confident72.4Confident20 Ų2029.6 Ų29.68%0.07817%0.165CC..EExtended strand (participates in β ladder)trans-128.3150.1-178.3-58.8-95.7000110.4I44 S45 Y68 L127 Y380 L399I44-Y50 WeakPolarHBondContact CA-O 3.09Å; I44-Y50 WeakPolarHBondContact CG2-O 3.4Å; S45-Y50 PolarHBondContact N-O 3.36Å; S45-Y50 PolarHBondContact OG-N 2.87Å; S45-Y50 VanDerWaalsContact OG-N 3.1Å; S45-Y50 PolarHBondContact OG-O 3.42Å; Y50-Y68 CarbonylContact C-O 3.57Å; Y50-Y68 VanDerWaalsContact CA-O 3.27Å; Y50-Y68 WeakPolarHBondContact CA-O 2.94Å; Y50-L127 HydrophobicContact CD1-CD1 3.84Å; Y50-L127 HydrophobicContact CE1-CD1 3.7Å; Y50-Y380 HydrophobicContact CD2-CD1 4.12Å; Y50-Y380 AromaticContact CE2-CD1 3.64Å; Y50-Y380 HydrophobicContact CE2-CD1 3.64Å; Y50-Y380 HydrophobicContact CE2-CE1 4.43Å; Y50-Y380 HydrophobicContact CE2-CG 4.4Å; Y50-Y380 PolarHBondContact OH-O 2.99Å; Y50-L399 HydrophobicContact CD1-CD1 3.99Å; Y50-L399 HydrophobicContact CD1-CD2 4.1Å; Y50-L399 HydrophobicContact CD1-CG 4.48Å; Y50-L399 HydrophobicContact CD2-CD1 3.92Å; Y50-L399 HydrophobicContact CE1-CB 4.06Å; Y50-L399 HydrophobicContact CE1-CD1 4.07Å; Y50-L399 HydrophobicContact CE1-CD2 4.37Å; Y50-L399 HydrophobicContact CE1-CG 4.42Å; Y50-L399 HydrophobicContact CE2-CD1 4.05Å; Y50-L399 HydrophobicContact CG-CD1 3.91Å
51F81.6Confident72.7Confident1 Ų132 Ų320%0.00418%0.183CC..EExtended strand (participates in β ladder)trans-136.1133.1176.8165.8-107.5000108.7T3 L12 L14 I28 I44 Y68 L70T3-F51 HydrophobicContact CG2-CD2 3.58Å; T3-F51 HydrophobicContact CG2-CE2 3.37Å; T3-F51 HydrophobicContact CG2-CZ 4.48Å; L12-F51 HydrophobicContact CD1-CE2 3.81Å; L12-F51 HydrophobicContact CD1-CZ 3.46Å; L12-F51 VanDerWaalsContact CD1-CZ 3.46Å; L12-F51 HydrophobicContact CD2-CD2 4.48Å; L12-F51 HydrophobicContact CD2-CE1 3.73Å; L12-F51 HydrophobicContact CD2-CE2 3.65Å; L12-F51 HydrophobicContact CD2-CZ 3.24Å; L12-F51 HydrophobicContact CG-CE2 4.38Å; L12-F51 HydrophobicContact CG-CZ 3.94Å; L14-F51 HydrophobicContact CD2-CD2 4.24Å; I28-F51 HydrophobicContact CD1-CD1 3.47Å; I28-F51 VanDerWaalsContact CD1-CD1 3.47Å; I28-F51 HydrophobicContact CD1-CE1 3.41Å; I28-F51 VanDerWaalsContact CD1-CE1 3.41Å; I28-F51 HydrophobicContact CD1-CG 4.37Å; I28-F51 HydrophobicContact CD1-CZ 4.26Å; I44-F51 HydrophobicContact CG1-CD2 4.18Å; F51-Y68 AromaticContact CD1-CD2 3.65Å; F51-Y68 HydrophobicContact CD1-CD2 3.65Å; F51-Y68 HydrophobicContact CD1-CE2 4.41Å; F51-Y68 HydrophobicContact CD1-CG 4.16Å; F51-Y68 AromaticContact CE1-CD2 3.97Å; F51-Y68 HydrophobicContact CE1-CD2 3.97Å; F51-Y68 HydrophobicContact CE1-CE2 4.29Å; F51-Y68 PolarHBondContact N-O 2.81Å; F51-Y68 WeakPolarHBondContact O-CA 3.44Å; F51-Y68 PolarHBondContact O-N 3.24Å; F51-L70 HydrophobicContact CB-CD1 4.02Å; F51-L70 HydrophobicContact CB-CD2 3.72Å; F51-L70 HydrophobicContact CB-CG 3.97Å
52I81Confident73.2Confident0 Ų037.4 Ų37.40%021%0.205CC..EExtended strand (participates in β ladder)trans-113.5127.2173.6-63.2168.3000108G42 K43 L65 E66 V67 F356 F358 I384G42-I52 CarbonylContact C-O 3.51Å; G42-I52 WeakPolarHBondContact CA-O 3.41Å; K43-I52 PolarHBondContact N-O 2.87Å; K43-I52 PolarHBondContact O-N 2.99Å; I52-L65 HydrophobicContact CG2-CB 3.98Å; I52-L65 HydrophobicContact CG2-CD1 4.47Å; I52-L65 HydrophobicContact CG2-CD2 4.03Å; I52-L65 HydrophobicContact CG2-CG 4.39Å; I52-E66 CarbonylContact C-O 3.51Å; I52-E66 VanDerWaalsContact CA-O 3.25Å; I52-E66 WeakPolarHBondContact CA-O 3.21Å; I52-V67 HydrophobicContact CG1-CG1 4.21Å; I52-V67 HydrophobicContact CG1-CG2 4.2Å; I52-F356 HydrophobicContact CB-CD2 4.4Å; I52-F356 HydrophobicContact CB-CE2 3.65Å; I52-F356 HydrophobicContact CB-CZ 3.92Å; I52-F356 HydrophobicContact CD1-CD2 3.66Å; I52-F356 HydrophobicContact CD1-CE2 3.69Å; I52-F356 HydrophobicContact CG1-CE2 4.27Å; I52-F356 HydrophobicContact CG2-CD2 4.18Å; I52-F356 HydrophobicContact CG2-CE1 4.08Å; I52-F356 HydrophobicContact CG2-CE2 3.65Å; I52-F356 HydrophobicContact CG2-CZ 3.59Å; I52-F358 HydrophobicContact CB-CZ 4.46Å; I52-F358 HydrophobicContact CD1-CD1 4.41Å; I52-F358 HydrophobicContact CD1-CE1 3.6Å; I52-F358 HydrophobicContact CD1-CE2 3.99Å; I52-F358 HydrophobicContact CD1-CZ 3.38Å; I52-F358 HydrophobicContact CG1-CE1 4.12Å; I52-F358 HydrophobicContact CG1-CE2 4.43Å; I52-F358 HydrophobicContact CG1-CZ 3.63Å; I52-I384 HydrophobicContact CD1-CD1 3.4Å; I52-I384 VanDerWaalsContact CD1-CD1 3.4Å; I52-I384 HydrophobicContact CD1-CG1 3.78Å; I52-I384 HydrophobicContact CD1-CG2 3.92Å; I52-I384 HydrophobicContact CG1-CD1 4.17Å
53S77.1Confident73.8Confident1 Ų138.2 Ų38.21%0.00721%0.209CC..EExtended strand (participates in β ladder)trans-102.3138.9167.160.60000110.9N41 N55 L65 E66N41-S53 CarbonylContact O-C 3.53Å; N41-S53 WeakPolarHBondContact O-CA 3.38Å; S53-N55 PolarHBondContact OG-ND2 2.68Å; S53-N55 VanDerWaalsContact OG-ND2 3.16Å; S53-N55 PolarHBondContact OG-OD1 2.78Å; S53-L65 CarbonylContact O-C 3.54Å; S53-L65 VanDerWaalsContact O-CA 3.26Å; S53-L65 WeakPolarHBondContact O-CA 3.21Å; S53-E66 PolarHBondContact N-O 3.36Å; S53-E66 PolarHBondContact O-N 2.98Å; S53-E66 WeakPolarHBondContact OG-CB 3.28Å
54L78.3Confident74.2Confident11 Ų1137.3 Ų37.36%0.05820%0.204CC..EExtended strand (participates in β ladder)trans-89.9125.7165.4176.366.3000107.9T39 L40 N41 I63 L65 P354T39-L54 CarbonylContact C-O 3.48Å; T39-L54 WeakPolarHBondContact CA-O 3.47Å; L40-L54 HydrophobicContact CB-CB 4.28Å; L40-L54 HydrophobicContact CB-CD2 3.78Å; L40-L54 HydrophobicContact CB-CG 3.83Å; L40-L54 HydrophobicContact CD1-CD2 3.87Å; L40-L54 HydrophobicContact CD1-CG 3.94Å; L40-L54 HydrophobicContact CG-CD2 4.42Å; L40-L54 HydrophobicContact CG-CG 4.26Å; L40-L54 PolarHBondContact N-O 2.82Å; N41-L54 HydrophobicContact CB-CB 4.22Å; N41-L54 HydrophobicContact CB-CD2 4.34Å; N41-L54 PolarHBondContact N-O 2.98Å; N41-L54 PolarHBondContact O-N 2.88Å; L54-I63 HydrophobicContact CD1-CG2 3.4Å; L54-I63 VanDerWaalsContact CD1-CG2 3.4Å; L54-I63 HydrophobicContact CG-CG2 4.28Å; L54-L65 HydrophobicContact CB-CD2 4.07Å; L54-L65 HydrophobicContact CD1-CD2 3.64Å; L54-P354 HydrophobicContact CD1-CG 3.41Å; L54-P354 VanDerWaalsContact CD1-CG 3.41Å
55N75.9Confident74.6Confident0 Ų036.2 Ų36.20%020%0.198CC..EExtended strand (participates in β ladder)trans-127.7141.8-173.2-65.5-37.8000110.7Y37 H38 T39 S53 I63 W64 E66Y37-N55 HydrophobicContact CD2-CB 3.75Å; Y37-N55 HydrophobicContact CE2-CB 3.91Å; H38-N55 CarbonylContact O-C 3.6Å; H38-N55 WeakPolarHBondContact O-CA 3.36Å; T39-N55 WeakPolarHBondContact CA-OD1 3.21Å; T39-N55 WeakPolarHBondContact CB-OD1 3.41Å; T39-N55 PolarHBondContact OG1-OD1 3.31Å; S53-N55 PolarHBondContact OG-ND2 2.68Å; S53-N55 VanDerWaalsContact OG-ND2 3.16Å; S53-N55 PolarHBondContact OG-OD1 2.78Å; N55-I63 CarbonylContact O-C 3.56Å; N55-I63 VanDerWaalsContact O-CA 3.27Å; N55-I63 WeakPolarHBondContact O-CA 3.34Å; N55-W64 HydrophobicContact CB-CD2 4.15Å; N55-W64 HydrophobicContact CB-CG 4.46Å; N55-W64 HydrophobicContact CB-CZ2 3.94Å; N55-W64 PolarHBondContact N-O 3.12Å; N55-W64 PolarHBondContact O-N 3.05Å; N55-E66 WeakPolarHBondContact ND2-CB 3.29Å; N55-E66 VanDerWaalsContact ND2-CG 3.34Å; N55-E66 WeakPolarHBondContact ND2-CG 3.14Å; N55-E66 PolarHBondContact ND2-OE2 3.43Å
56E74.6Confident75.1Confident16 Ų1636 Ų368%0.07520%0.197CC..EExtended strand (participates in β ladder)trans-123.6126.5173.8-176.6172.4-175.900110.7Y37 H38 L40 S58 S61 K62 I63 K351Y37-E56 CarbonylContact C-O 3.56Å; Y37-E56 WeakPolarHBondContact CA-O 3.45Å; Y37-E56 VanDerWaalsContact CB-O 3.24Å; Y37-E56 WeakPolarHBondContact CB-O 3.46Å; H38-E56 PolarHBondContact N-O 3.23Å; H38-E56 PolarHBondContact O-N 2.84Å; L40-E56 HydrophobicContact CD1-CB 3.87Å; L40-E56 HydrophobicContact CD2-CB 3.76Å; L40-E56 HydrophobicContact CG-CB 3.9Å; E56-S58 PolarHBondContact O-N 3.26Å; E56-S61 VanDerWaalsContact OE1-CB 3.32Å; E56-S61 WeakPolarHBondContact OE1-CB 3.39Å; E56-S61 PolarHBondContact OE1-OG 3.31Å; E56-K62 CarbonylContact C-O 3.58Å; E56-K62 WeakPolarHBondContact CA-O 3.34Å; E56-I63 HydrophobicContact CB-CG1 4.23Å; E56-I63 HydrophobicContact CG-CG1 4.04Å; E56-K351 IonicContact OE1-NZ 2.68Å; E56-K351 PolarHBondContact OE1-NZ 2.8Å; E56-K351 IonicContact OE2-NZ 3.83Å
57D73.5Confident76Confident13 Ų1332.2 Ų32.27%0.0717%0.172CC..EExtended strand (participates in β ladder)trans-64.9121.8169.7175.80.3000109.7I59 N60 S61 K62 W64D57-I59 PolarHBondContact O-N 3.04Å; D57-I59 PolarHBondContact OD1-N 3.46Å; D57-N60 WeakPolarHBondContact OD2-CB 3.4Å; D57-N60 PolarHBondContact OD2-ND2 3.38Å; D57-S61 WeakPolarHBondContact O-CA 3.34Å; D57-S61 PolarHBondContact O-N 2.78Å; D57-K62 HydrophobicContact CB-CB 4.35Å; D57-K62 PolarHBondContact N-O 2.92Å; D57-W64 HydrophobicContact CB-CH2 3.77Å; D57-W64 HydrophobicContact CB-CZ3 3.55Å
58S67.4Low76.7Confident46 Ų4630.7 Ų30.732%0.32216%0.16SC..THydrogen-bonded Turntrans-64.5-22.9-178.867.80000113.7L36 H38 E56L36-S58 WeakPolarHBondContact CB-OG 3.3Å; L36-S58 VanDerWaalsContact O-CB 3.23Å; L36-S58 WeakPolarHBondContact O-CB 3.35Å; L36-S58 PolarHBondContact O-N 2.81Å; L36-S58 PolarHBondContact O-OG 3.49Å; H38-S58 WeakPolarHBondContact NE2-CB 3.29Å; E56-S58 PolarHBondContact O-N 3.26Å
59I66.4Low77.3Confident120 Ų12036.8 Ų36.862%0.61518%0.179SC*.THydrogen-bonded Turntrans-91.3-48.5-175.3-57.9174.7000110.2D57D57-I59 PolarHBondContact O-N 3.04Å; D57-I59 PolarHBondContact OD1-N 3.46Å
60N68.9Low77.5Confident97 Ų9734.6 Ų34.652%0.51917%0.169SC..THydrogen-bonded Turntrans-104.1-1.6-171.7-56.9-57.8000113.7D57 K62D57-N60 WeakPolarHBondContact OD2-CB 3.4Å; D57-N60 PolarHBondContact OD2-ND2 3.38Å; N60-K62 HydrophobicContact CB-CD 4.26Å; N60-K62 HydrophobicContact CB-CG 4.01Å; N60-K62 PolarHBondContact O-N 2.76Å
61S67.8Low77.5Confident56 Ų5635 Ų3539%0.39217%0.174SC..  trans50.627.1-172.9-61.60000113.7E56 D57E56-S61 VanDerWaalsContact OE1-CB 3.32Å; E56-S61 WeakPolarHBondContact OE1-CB 3.39Å; E56-S61 PolarHBondContact OE1-OG 3.31Å; D57-S61 WeakPolarHBondContact O-CA 3.34Å; D57-S61 PolarHBondContact O-N 2.78Å
62K73.5Confident77.3Confident138 Ų13836.3 Ų36.360%0.618%0.182SC*.  trans-77.9133.8176.3-74.6-177.8-180174.20108.5E56 D57 N60 W64E56-K62 CarbonylContact C-O 3.58Å; E56-K62 WeakPolarHBondContact CA-O 3.34Å; D57-K62 HydrophobicContact CB-CB 4.35Å; D57-K62 PolarHBondContact N-O 2.92Å; N60-K62 HydrophobicContact CB-CD 4.26Å; N60-K62 HydrophobicContact CB-CG 4.01Å; N60-K62 PolarHBondContact O-N 2.76Å; K62-W64 HydrophobicContact CB-CZ3 4.45Å; K62-W64 VanDerWaalsContact O-CE3 3.31Å; K62-W64 WeakPolarHBondContact O-CZ3 3.38Å
63I76.8Confident77.3Confident17 Ų1740.3 Ų40.39%0.08720%0.204CC..EExtended strand (participates in β ladder)trans-109.7138.9-177-55175.5000109.5L54 N55 E56 Y353 P354 W388L54-I63 HydrophobicContact CD1-CG2 3.4Å; L54-I63 VanDerWaalsContact CD1-CG2 3.4Å; L54-I63 HydrophobicContact CG-CG2 4.28Å; N55-I63 CarbonylContact O-C 3.56Å; N55-I63 VanDerWaalsContact O-CA 3.27Å; N55-I63 WeakPolarHBondContact O-CA 3.34Å; E56-I63 HydrophobicContact CB-CG1 4.23Å; E56-I63 HydrophobicContact CG-CG1 4.04Å; I63-Y353 HydrophobicContact CD1-CD1 3.51Å; I63-Y353 HydrophobicContact CD1-CE1 3.33Å; I63-Y353 HydrophobicContact CD1-CE2 4.5Å; I63-Y353 HydrophobicContact CD1-CG 4.18Å; I63-P354 HydrophobicContact CG2-CG 3.98Å; I63-W388 HydrophobicContact CB-CZ3 4.47Å; I63-W388 WeakPolarHBondContact O-CH2 3.19Å
64W81.8Confident77.6Confident26 Ų2643.4 Ų43.410%0.09822%0.223CC..EExtended strand (participates in β ladder)trans-147.8166.5173.164.995.7000111.4Y37 N55 D57 K62 E66 I130 K131Y37-W64 HydrophobicContact CD1-CZ2 4.19Å; Y37-W64 HydrophobicContact CD2-CH2 4.24Å; Y37-W64 AromaticContact CD2-CZ2 3.68Å; Y37-W64 HydrophobicContact CD2-CZ2 3.68Å; Y37-W64 AromaticContact CE2-CZ2 3.94Å; Y37-W64 HydrophobicContact CE2-CZ2 3.94Å; Y37-W64 AromaticContact CG-CH2 3.98Å; Y37-W64 HydrophobicContact CG-CH2 3.98Å; Y37-W64 AromaticContact CG-CZ2 3.75Å; Y37-W64 HydrophobicContact CG-CZ2 3.75Å; N55-W64 HydrophobicContact CB-CD2 4.15Å; N55-W64 HydrophobicContact CB-CG 4.46Å; N55-W64 HydrophobicContact CB-CZ2 3.94Å; N55-W64 PolarHBondContact N-O 3.12Å; N55-W64 PolarHBondContact O-N 3.05Å; D57-W64 HydrophobicContact CB-CH2 3.77Å; D57-W64 HydrophobicContact CB-CZ3 3.55Å; K62-W64 HydrophobicContact CB-CZ3 4.45Å; K62-W64 VanDerWaalsContact O-CE3 3.31Å; K62-W64 WeakPolarHBondContact O-CZ3 3.38Å; W64-E66 PolarHBondContact NE1-OE1 2.81Å; W64-E66 VanDerWaalsContact NE1-OE1 3.12Å; W64-I130 CarbonylContact C-O 3.47Å; W64-I130 WeakPolarHBondContact CA-O 3.15Å; W64-I130 WeakPolarHBondContact CB-O 3.25Å; W64-K131 HydrophobicContact CB-CG 4.02Å
65L83.7Confident77.8Confident0 Ų043 Ų430%022%0.22CC..EExtended strand (participates in β ladder)trans-102.3137.8169.6-56.1171.6000109.8I52 S53 L54 R129 I130 P354 F356 V386I52-L65 HydrophobicContact CG2-CB 3.98Å; I52-L65 HydrophobicContact CG2-CD1 4.47Å; I52-L65 HydrophobicContact CG2-CD2 4.03Å; I52-L65 HydrophobicContact CG2-CG 4.39Å; S53-L65 CarbonylContact O-C 3.54Å; S53-L65 VanDerWaalsContact O-CA 3.26Å; S53-L65 WeakPolarHBondContact O-CA 3.21Å; L54-L65 HydrophobicContact CB-CD2 4.07Å; L54-L65 HydrophobicContact CD1-CD2 3.64Å; L65-R129 CarbonylContact O-C 3.58Å; L65-R129 WeakPolarHBondContact O-CA 3.42Å; L65-I130 HydrophobicContact CB-CB 4.14Å; L65-I130 HydrophobicContact CD1-CD1 4.38Å; L65-I130 PolarHBondContact N-O 3.45Å; L65-I130 PolarHBondContact O-N 2.88Å; L65-P354 HydrophobicContact CD1-CB 4.3Å; L65-P354 HydrophobicContact CD2-CG 4.02Å; L65-P354 HydrophobicContact CG-CB 4.31Å; L65-P354 HydrophobicContact CG-CG 4.11Å; L65-F356 HydrophobicContact CD1-CB 4.07Å; L65-F356 HydrophobicContact CD1-CD1 3.78Å; L65-F356 HydrophobicContact CD1-CE1 4.49Å; L65-F356 HydrophobicContact CD1-CG 4.03Å; L65-F356 HydrophobicContact CD2-CD1 3.62Å; L65-F356 HydrophobicContact CD2-CE1 3.58Å; L65-F356 HydrophobicContact CD2-CZ 4.49Å; L65-F356 HydrophobicContact CG-CD1 4.38Å; L65-V386 HydrophobicContact CD1-CG1 3.85Å; L65-V386 HydrophobicContact CD1-CG2 3.97Å
66E84.2Confident77.9Confident0 Ų046.3 Ų46.30%024%0.237CC..EExtended strand (participates in β ladder)trans-108.1128.5166-81.9171.217600109.6Y37 I52 S53 N55 W64 Y68 L126 R129Y37-E66 PolarHBondContact OH-OE1 2.85Å; Y37-E66 PolarHBondContact OH-OE2 2.8Å; I52-E66 CarbonylContact C-O 3.51Å; I52-E66 VanDerWaalsContact CA-O 3.25Å; I52-E66 WeakPolarHBondContact CA-O 3.21Å; S53-E66 PolarHBondContact N-O 3.36Å; S53-E66 PolarHBondContact O-N 2.98Å; S53-E66 WeakPolarHBondContact OG-CB 3.28Å; N55-E66 WeakPolarHBondContact ND2-CB 3.29Å; N55-E66 VanDerWaalsContact ND2-CG 3.34Å; N55-E66 WeakPolarHBondContact ND2-CG 3.14Å; N55-E66 PolarHBondContact ND2-OE2 3.43Å; W64-E66 PolarHBondContact NE1-OE1 2.81Å; W64-E66 VanDerWaalsContact NE1-OE1 3.12Å; E66-Y68 HydrophobicContact CB-CD2 4.29Å; E66-Y68 HydrophobicContact CB-CE2 3.53Å; E66-Y68 PolarHBondContact OE2-OH 2.81Å; E66-L126 HydrophobicContact CB-CD1 3.82Å; E66-L126 HydrophobicContact CG-CD1 3.93Å; E66-R129 HydrophobicContact CG-CG 3.67Å; E66-R129 IonicContact OE1-CZ 3.56Å; E66-R129 IonicContact OE1-NE 2.67Å; E66-R129 PolarHBondContact OE1-NE 3.29Å; E66-R129 IonicContact OE1-NH2 3.61Å; E66-R129 PolarHBondContact OE1-NH2 3.29Å
67V85.5Confident78.3Confident0 Ų053.3 Ų53.30%027%0.267CS..EExtended strand (participates in β ladder)trans-104.5120-179.1-1720000108.8I52 L127 G128 I130 I384 L399 F402I52-V67 HydrophobicContact CG1-CG1 4.21Å; I52-V67 HydrophobicContact CG1-CG2 4.2Å; V67-L127 HydrophobicContact CG1-CD1 4.29Å; V67-L127 WeakPolarHBondContact O-CA 3.46Å; V67-L127 WeakPolarHBondContact O-CB 3.34Å; V67-L127 PolarHBondContact O-N 3.32Å; V67-G128 PolarHBondContact N-O 3.02Å; V67-G128 PolarHBondContact O-N 3.47Å; V67-I130 HydrophobicContact CG2-CD1 4.1Å; V67-I130 HydrophobicContact CG2-CG1 4.44Å; V67-I384 HydrophobicContact CG1-CD1 3.98Å; V67-I384 HydrophobicContact CG2-CD1 3.84Å; V67-L399 HydrophobicContact CG1-CD2 3.73Å; V67-F402 HydrophobicContact CB-CE1 4.25Å; V67-F402 HydrophobicContact CB-CZ 4.45Å; V67-F402 HydrophobicContact CG2-CE1 3.86Å; V67-F402 HydrophobicContact CG2-CZ 3.85Å
68Y82.3Confident78.6Confident15 Ų1555.7 Ų55.76%0.05928%0.278CS..EExtended strand (participates in β ladder)trans-112.8145.6-179.9-64.5-92.5000111.8Y50 F51 E66 P124 V125 L126Y50-Y68 CarbonylContact C-O 3.57Å; Y50-Y68 VanDerWaalsContact CA-O 3.27Å; Y50-Y68 WeakPolarHBondContact CA-O 2.94Å; F51-Y68 AromaticContact CD1-CD2 3.65Å; F51-Y68 HydrophobicContact CD1-CD2 3.65Å; F51-Y68 HydrophobicContact CD1-CE2 4.41Å; F51-Y68 HydrophobicContact CD1-CG 4.16Å; F51-Y68 AromaticContact CE1-CD2 3.97Å; F51-Y68 HydrophobicContact CE1-CD2 3.97Å; F51-Y68 HydrophobicContact CE1-CE2 4.29Å; F51-Y68 PolarHBondContact N-O 2.81Å; F51-Y68 WeakPolarHBondContact O-CA 3.44Å; F51-Y68 PolarHBondContact O-N 3.24Å; E66-Y68 HydrophobicContact CB-CD2 4.29Å; E66-Y68 HydrophobicContact CB-CE2 3.53Å; E66-Y68 PolarHBondContact OE2-OH 2.81Å; Y68-P124 HydrophobicContact CD1-CB 4.06Å; Y68-P124 HydrophobicContact CG-CB 4.49Å; Y68-V125 CarbonylContact C-O 3.57Å; Y68-V125 VanDerWaalsContact CA-O 3.3Å; Y68-V125 WeakPolarHBondContact CA-O 3.39Å; Y68-L126 HydrophobicContact CD1-CB 4.06Å; Y68-L126 HydrophobicContact CD1-CD1 4.21Å; Y68-L126 HydrophobicContact CE1-CB 3.85Å; Y68-L126 HydrophobicContact CE1-CD1 3.86Å; Y68-L126 HydrophobicContact CE1-CG 4.43Å; Y68-L126 HydrophobicContact CE2-CD1 4.2Å
69R83.8Confident79Confident143 Ų14353.6 Ų53.654%0.5426%0.263SS..EExtended strand (participates in β ladder)trans-96.4125.8164.3-172.8175.4-179.9175.1-0.1109.4V125 L127R69-V125 HydrophobicContact CB-CB 4.42Å; R69-V125 PolarHBondContact N-O 3.32Å; R69-V125 PolarHBondContact O-N 3.08Å; R69-L127 HydrophobicContact CB-CD1 4.1Å; R69-L127 HydrophobicContact CB-CD2 4Å; R69-L127 HydrophobicContact CB-CG 4.06Å
70L81.3Confident79.5Confident6 Ų650.8 Ų50.83%0.03125%0.249CC..  trans-89.2126.5177.9-56.3-173000109.8M1 L14 I44 K49 F51 V72 W75 P124M1-L70 HydrophobicContact SD-CD1 3.97Å; L14-L70 HydrophobicContact CD1-CD1 4.44Å; L14-L70 HydrophobicContact CD1-CD2 3.96Å; I44-L70 HydrophobicContact CG2-CD1 4.28Å; K49-L70 PolarHBondContact O-N 2.6Å; F51-L70 HydrophobicContact CB-CD1 4.02Å; F51-L70 HydrophobicContact CB-CD2 3.72Å; F51-L70 HydrophobicContact CB-CG 3.97Å; L70-V72 HydrophobicContact CB-CG2 3.96Å; L70-V72 PolarHBondContact O-N 2.99Å; L70-W75 HydrophobicContact CB-CH2 4.13Å; L70-W75 HydrophobicContact CB-CZ3 3.96Å; L70-W75 HydrophobicContact CD1-CH2 4.43Å; L70-W75 HydrophobicContact CD1-CZ3 4.12Å; L70-W75 HydrophobicContact CD2-CH2 3.8Å; L70-W75 HydrophobicContact CD2-CZ3 4.29Å; L70-W75 HydrophobicContact CG-CH2 4.33Å; L70-W75 HydrophobicContact CG-CZ3 4.35Å; L70-P124 HydrophobicContact CD2-CB 4.02Å; L70-P124 HydrophobicContact CD2-CG 4.08Å
71P82Confident79.9Confident29 Ų2949.1 Ų49.119%0.18824%0.243CC..  trans-8157.4178.435.3-36.7000111D73 V74 W75P71-D73 VanDerWaalsContact C-N 3.28Å; P71-D73 PolarHBondContact O-N 2.95Å; P71-V74 HydrophobicContact CB-CB 4.15Å; P71-V74 HydrophobicContact CB-CG2 4.06Å; P71-V74 WeakPolarHBondContact O-CA 3.5Å; P71-V74 WeakPolarHBondContact O-CB 3.23Å; P71-V74 PolarHBondContact O-N 3.2Å; P71-W75 HydrophobicContact CG-CD2 4.35Å; P71-W75 HydrophobicContact CG-CZ2 4.15Å; P71-W75 PolarHBondContact O-N 3.25Å
72V78.1Confident80.2Confident28 Ų2849.1 Ų49.117%0.1724%0.238CC..Hα-helixtrans-52.6-43.7-173.3-174.90000112.7M1 G48 L70 V74 W75 M76M1-V72 HydrophobicContact CE-CB 3.88Å; M1-V72 HydrophobicContact CE-CG1 3.4Å; M1-V72 HydrophobicContact CE-CG2 3.46Å; M1-V72 VanDerWaalsContact CE-CG2 3.46Å; G48-V72 WeakPolarHBondContact O-CG2 3.34Å; L70-V72 HydrophobicContact CB-CG2 3.96Å; L70-V72 PolarHBondContact O-N 2.99Å; V72-V74 VanDerWaalsContact C-N 3.25Å; V72-V74 PolarHBondContact O-N 3.24Å; V72-W75 PolarHBondContact O-N 2.63Å; V72-M76 HydrophobicContact CG1-CG 4.39Å; V72-M76 WeakPolarHBondContact O-CG 3.45Å; V72-M76 PolarHBondContact O-N 3.36Å
73D80.9Confident80.1Confident84 Ų8442.6 Ų42.645%0.44921%0.21SC..Hα-helixtrans-65.1-31.9-179.2-58.3-45.6000112.2P71 K77P71-D73 VanDerWaalsContact C-N 3.28Å; P71-D73 PolarHBondContact O-N 2.95Å; D73-K77 WeakPolarHBondContact O-CG 3.45Å; D73-K77 PolarHBondContact O-N 2.78Å
74V82.9Confident80Confident67 Ų6746.2 Ų46.241%0.40623%0.226SC..Hα-helixtrans-75.8-44.9176.2-169.50000109.3P71 V72 M76 K77 E78 S122P71-V74 HydrophobicContact CB-CB 4.15Å; P71-V74 HydrophobicContact CB-CG2 4.06Å; P71-V74 WeakPolarHBondContact O-CA 3.5Å; P71-V74 WeakPolarHBondContact O-CB 3.23Å; P71-V74 PolarHBondContact O-N 3.2Å; V72-V74 VanDerWaalsContact C-N 3.25Å; V72-V74 PolarHBondContact O-N 3.24Å; V74-M76 VanDerWaalsContact C-N 3.33Å; V74-M76 PolarHBondContact O-N 3.02Å; V74-K77 WeakPolarHBondContact O-CB 3.39Å; V74-K77 PolarHBondContact O-N 3.3Å; V74-K77 VanDerWaalsContact O-N 3.07Å; V74-E78 HydrophobicContact CG1-CG 4.41Å; V74-E78 VanDerWaalsContact CG1-OE1 3.29Å; V74-E78 WeakPolarHBondContact CG1-OE1 3.11Å; V74-E78 WeakPolarHBondContact O-CG 3.19Å; V74-E78 PolarHBondContact O-N 2.8Å; V74-S122 VanDerWaalsContact CG1-OG 3.3Å; V74-S122 WeakPolarHBondContact CG1-OG 3.47Å
75W81.8Confident79.5Confident1 Ų151.5 Ų51.50%0.00425%0.252CS..Hα-helixtrans-56.8-44.1174.7-68.4-12.6000112.6M1 L14 M16 I25 L70 P71 V72 K77 E78 I79 L121 S122 P124M1-W75 HydrophobicContact CE-CE3 3.73Å; M1-W75 HydrophobicContact CE-CZ3 3.98Å; M1-W75 HydrophobicContact SD-CE3 4.05Å; M1-W75 HydrophobicContact SD-CZ3 3.7Å; L14-W75 HydrophobicContact CD1-CH2 3.72Å; L14-W75 HydrophobicContact CD1-CZ3 4.31Å; M16-W75 HydrophobicContact CE-CB 3.56Å; M16-W75 HydrophobicContact CE-CD2 4.05Å; M16-W75 HydrophobicContact CE-CE3 3.48Å; M16-W75 VanDerWaalsContact CE-CE3 3.48Å; M16-W75 HydrophobicContact CE-CG 4.15Å; M16-W75 HydrophobicContact CE-CZ3 4.43Å; I25-W75 HydrophobicContact CD1-CE3 3.85Å; I25-W75 HydrophobicContact CD1-CH2 4.44Å; I25-W75 HydrophobicContact CD1-CZ3 3.72Å; I25-W75 HydrophobicContact CG2-CD2 4.17Å; I25-W75 HydrophobicContact CG2-CE3 4.15Å; I25-W75 HydrophobicContact CG2-CH2 3.59Å; I25-W75 HydrophobicContact CG2-CZ2 3.62Å; I25-W75 HydrophobicContact CG2-CZ3 3.88Å; L70-W75 HydrophobicContact CB-CH2 4.13Å; L70-W75 HydrophobicContact CB-CZ3 3.96Å; L70-W75 HydrophobicContact CD1-CH2 4.43Å; L70-W75 HydrophobicContact CD1-CZ3 4.12Å; L70-W75 HydrophobicContact CD2-CH2 3.8Å; L70-W75 HydrophobicContact CD2-CZ3 4.29Å; L70-W75 HydrophobicContact CG-CH2 4.33Å; L70-W75 HydrophobicContact CG-CZ3 4.35Å; P71-W75 HydrophobicContact CG-CD2 4.35Å; P71-W75 HydrophobicContact CG-CZ2 4.15Å; P71-W75 PolarHBondContact O-N 3.25Å; V72-W75 PolarHBondContact O-N 2.63Å; W75-K77 VanDerWaalsContact C-N 3.3Å; W75-K77 PolarHBondContact O-N 2.8Å; W75-E78 PolarHBondContact O-N 3.43Å; W75-I79 HydrophobicContact CB-CD1 4.41Å; W75-I79 VanDerWaalsContact O-CB 3.26Å; W75-I79 WeakPolarHBondContact O-CB 3.35Å; W75-I79 WeakPolarHBondContact O-CD1 2.86Å; W75-I79 WeakPolarHBondContact O-CG1 3.27Å; W75-I79 PolarHBondContact O-N 2.9Å; W75-L121 HydrophobicContact CG-CB 4.36Å; W75-L121 HydrophobicContact CG-CD1 4.29Å; W75-S122 VanDerWaalsContact CD1-OG 3.22Å; W75-S122 PolarHBondContact NE1-O 3.24Å; W75-S122 PolarHBondContact NE1-OG 2.91Å; W75-P124 HydrophobicContact CH2-CG 4.24Å; W75-P124 HydrophobicContact CZ2-CG 4.01Å
76M77.9Confident78.6Confident70 Ų7053 Ų5335%0.34526%0.259SS..Hα-helixtrans-61.3-38.9176.3-73.1-59.8-59.900112M16 V18 V72 V74 I79 L80M16-M76 HydrophobicContact SD-SD 3.72Å; V18-M76 HydrophobicContact CG1-CE 3.97Å; V18-M76 HydrophobicContact CG1-SD 4.48Å; V18-M76 HydrophobicContact CG2-CE 4.45Å; V18-M76 HydrophobicContact CG2-SD 3.91Å; V72-M76 HydrophobicContact CG1-CG 4.39Å; V72-M76 WeakPolarHBondContact O-CG 3.45Å; V72-M76 PolarHBondContact O-N 3.36Å; V74-M76 VanDerWaalsContact C-N 3.33Å; V74-M76 PolarHBondContact O-N 3.02Å; M76-I79 PolarHBondContact O-N 2.74Å; M76-L80 WeakPolarHBondContact O-CB 3.28Å; M76-L80 PolarHBondContact O-N 3.09Å
77K83.2Confident77.9Confident163 Ų16356.7 Ų56.771%0.70928%0.276SS*.Hα-helixtrans-69.3-34.3175.9-71.7173.7-177.8-179.50112.9D73 V74 W75 P81D73-K77 WeakPolarHBondContact O-CG 3.45Å; D73-K77 PolarHBondContact O-N 2.78Å; V74-K77 WeakPolarHBondContact O-CB 3.39Å; V74-K77 PolarHBondContact O-N 3.3Å; V74-K77 VanDerWaalsContact O-N 3.07Å; W75-K77 VanDerWaalsContact C-N 3.3Å; W75-K77 PolarHBondContact O-N 2.8Å; K77-P81 WeakPolarHBondContact O-CD 3.16Å
78E79.9Confident76.9Confident64 Ų6461.2 Ų61.230%0.29930%0.3SS..Hα-helixtrans-72.6-36.4176-70.2167.1-177.500111.5V74 W75 I82 L121 S122V74-E78 HydrophobicContact CG1-CG 4.41Å; V74-E78 VanDerWaalsContact CG1-OE1 3.29Å; V74-E78 WeakPolarHBondContact CG1-OE1 3.11Å; V74-E78 WeakPolarHBondContact O-CG 3.19Å; V74-E78 PolarHBondContact O-N 2.8Å; W75-E78 PolarHBondContact O-N 3.43Å; E78-I82 WeakPolarHBondContact O-CD1 3.4Å; E78-L121 HydrophobicContact CB-CD2 3.57Å; E78-L121 HydrophobicContact CG-CD2 4.44Å; E78-L121 WeakPolarHBondContact OE2-CA 3.42Å; E78-L121 WeakPolarHBondContact OE2-CB 2.83Å; E78-L121 WeakPolarHBondContact OE2-CD2 3.39Å; E78-S122 VanDerWaalsContact OE1-CB 3.3Å; E78-S122 WeakPolarHBondContact OE1-CB 3.15Å; E78-S122 PolarHBondContact OE1-N 3.45Å; E78-S122 PolarHBondContact OE1-OG 2.99Å; E78-S122 PolarHBondContact OE2-N 3.42Å; E78-S122 PolarHBondContact OE2-OG 3.4Å
79I75.8Confident75.8Confident2 Ų262.3 Ų62.31%0.0131%0.313CS..Hα-helixtrans-84.6-42.2-175.1-71.9168.9000112.9M16 V18 I23 W75 M76 P81 I82 V83 L121M16-I79 HydrophobicContact CE-CD1 3.8Å; M16-I79 HydrophobicContact SD-CD1 3.74Å; V18-I79 HydrophobicContact CG2-CG2 4.49Å; I23-I79 HydrophobicContact CD1-CD1 4.39Å; I23-I79 HydrophobicContact CD1-CG2 3.3Å; I23-I79 HydrophobicContact CG2-CD1 4.13Å; I23-I79 HydrophobicContact CG2-CG1 4.49Å; W75-I79 HydrophobicContact CB-CD1 4.41Å; W75-I79 VanDerWaalsContact O-CB 3.26Å; W75-I79 WeakPolarHBondContact O-CB 3.35Å; W75-I79 WeakPolarHBondContact O-CD1 2.86Å; W75-I79 WeakPolarHBondContact O-CG1 3.27Å; W75-I79 PolarHBondContact O-N 2.9Å; M76-I79 PolarHBondContact O-N 2.74Å; I79-P81 VanDerWaalsContact C-CD 3.48Å; I79-I82 WeakPolarHBondContact O-CB 3.12Å; I79-I82 PolarHBondContact O-N 3.49Å; I79-V83 HydrophobicContact CG2-CG2 3.58Å; I79-V83 PolarHBondContact O-N 2.84Å; I79-L121 HydrophobicContact CD1-CD1 3.83Å; I79-L121 HydrophobicContact CD1-CD2 4.34Å; I79-L121 HydrophobicContact CG1-CD1 4.14Å; I79-L121 HydrophobicContact CG1-CD2 3.79Å
80L76.7Confident74.3Confident60 Ų6060 Ų6031%0.31431%0.307SS..Hα-helixtrans-56.3-42.6-169.5-17170.3000113.5M76 I82 V83 Q84M76-L80 WeakPolarHBondContact O-CB 3.28Å; M76-L80 PolarHBondContact O-N 3.09Å; L80-I82 VanDerWaalsContact C-N 3.3Å; L80-I82 PolarHBondContact O-N 2.87Å; L80-V83 PolarHBondContact O-N 3.13Å; L80-Q84 VanDerWaalsContact O-CG 3.31Å; L80-Q84 WeakPolarHBondContact O-CG 3.35Å; L80-Q84 PolarHBondContact O-N 3.26Å
81P78Confident72.6Confident62 Ų6266.6 Ų66.640%0.40334%0.339SS..Hα-helixtrans-60.3-39.1175.2-23.335.1000112.8K77 I79 Q84 E85K77-P81 WeakPolarHBondContact O-CD 3.16Å; I79-P81 VanDerWaalsContact C-CD 3.48Å; P81-Q84 PolarHBondContact O-N 2.67Å; P81-E85 WeakPolarHBondContact O-CG 3.24Å; P81-E85 PolarHBondContact O-N 2.86Å
82I74.2Confident71.1Confident56 Ų5669 Ų6929%0.28736%0.356SS..Hα-helixtrans-68-42-179.6-52.7177.1000110.5E78 I79 L80 Q84 E85 F86 F114 F119E78-I82 WeakPolarHBondContact O-CD1 3.4Å; I79-I82 WeakPolarHBondContact O-CB 3.12Å; I79-I82 PolarHBondContact O-N 3.49Å; L80-I82 VanDerWaalsContact C-N 3.3Å; L80-I82 PolarHBondContact O-N 2.87Å; I82-Q84 VanDerWaalsContact C-N 3.33Å; I82-E85 PolarHBondContact O-N 2.93Å; I82-F86 WeakPolarHBondContact O-CB 3.32Å; I82-F86 PolarHBondContact O-N 3.07Å; I82-F114 HydrophobicContact CG2-CE2 4.03Å; I82-F119 HydrophobicContact CB-CE1 4.48Å; I82-F119 HydrophobicContact CD1-CD1 3.62Å; I82-F119 HydrophobicContact CD1-CE1 3.62Å; I82-F119 HydrophobicContact CG2-CE1 3.62Å; I82-F119 HydrophobicContact CG2-CZ 4.06Å
83V72.1Confident69.8Low1 Ų171.2 Ų71.21%0.00637%0.37CS..Hα-helixtrans-64.2-41.4176.3173.50000110.7L21 I23 I79 L80 F86 Q87L21-V83 HydrophobicContact CD1-CG1 4.05Å; L21-V83 HydrophobicContact CD1-CG2 4.33Å; I23-V83 HydrophobicContact CD1-CG2 3.86Å; I79-V83 HydrophobicContact CG2-CG2 3.58Å; I79-V83 PolarHBondContact O-N 2.84Å; L80-V83 PolarHBondContact O-N 3.13Å; V83-F86 PolarHBondContact O-N 3.19Å; V83-Q87 HydrophobicContact CG1-CG 4.46Å; V83-Q87 WeakPolarHBondContact O-CG 3.32Å; V83-Q87 PolarHBondContact O-N 3.47Å
84Q73.3Confident68.2Low93 Ų9371.5 Ų71.544%0.43538%0.379SS..Hα-helixtrans-64.5-42.4176.3-73.1175.1-8.300112L80 P81 I82 F86 Q87 N88L80-Q84 VanDerWaalsContact O-CG 3.31Å; L80-Q84 WeakPolarHBondContact O-CG 3.35Å; L80-Q84 PolarHBondContact O-N 3.26Å; P81-Q84 PolarHBondContact O-N 2.67Å; I82-Q84 VanDerWaalsContact C-N 3.33Å; Q84-F86 VanDerWaalsContact C-N 3.33Å; Q84-F86 PolarHBondContact O-N 3.12Å; Q84-Q87 PolarHBondContact O-N 3.32Å; Q84-N88 VanDerWaalsContact O-CB 3.31Å; Q84-N88 WeakPolarHBondContact O-CB 3.19Å; Q84-N88 PolarHBondContact O-N 2.87Å; Q84-N88 PolarHBondContact O-ND2 3Å
85E71.4Confident66.4Low138 Ų13873.3 Ų73.365%0.64539%0.394SS*.Hα-helixtrans-59.2-44.3172.9-76.7178.9-179.700111.5P81 I82 Q87 N88 A89P81-E85 WeakPolarHBondContact O-CG 3.24Å; P81-E85 PolarHBondContact O-N 2.86Å; I82-E85 PolarHBondContact O-N 2.93Å; E85-Q87 VanDerWaalsContact C-N 3.34Å; E85-Q87 PolarHBondContact O-N 2.83Å; E85-N88 PolarHBondContact O-N 2.98Å; E85-A89 WeakPolarHBondContact O-CB 3.09Å; E85-A89 PolarHBondContact O-N 3.41Å
86F66.5Low64.9Low32 Ų3280.4 Ų80.414%0.1443%0.429CS..Hα-helixtrans-65-35.8178-165.3-97.4000112.9L21 I82 V83 Q84 R111 F114L21-F86 HydrophobicContact CD1-CD1 4.3Å; I82-F86 WeakPolarHBondContact O-CB 3.32Å; I82-F86 PolarHBondContact O-N 3.07Å; V83-F86 PolarHBondContact O-N 3.19Å; Q84-F86 VanDerWaalsContact C-N 3.33Å; Q84-F86 PolarHBondContact O-N 3.12Å; F86-R111 HydrophobicContact CZ-CG 3.87Å; F86-F114 HydrophobicContact CB-CE2 4.36Å; F86-F114 HydrophobicContact CD2-CB 4.49Å; F86-F114 AromaticContact CD2-CD2 3.65Å; F86-F114 HydrophobicContact CD2-CD2 3.65Å; F86-F114 HydrophobicContact CD2-CE2 4.14Å; F86-F114 HydrophobicContact CD2-CG 4.21Å; F86-F114 HydrophobicContact CE2-CB 3.92Å; F86-F114 AromaticContact CE2-CD2 3.93Å; F86-F114 HydrophobicContact CE2-CD2 3.93Å; F86-F114 HydrophobicContact CE2-CG 4.03Å; F86-F114 HydrophobicContact CG-CD2 4.18Å; F86-F114 HydrophobicContact CG-CE2 4.23Å; F86-F114 HydrophobicContact CZ-CB 4.42Å; F86-F114 HydrophobicContact CZ-CG 4.48Å
87Q67.6Low63.1Low76 Ų7687 Ų8736%0.35546%0.459SS..Hα-helixtrans-73.5-37.3174.5-71.4174.85.300112.2E19 V83 Q84 E85 K90E19-Q87 PolarHBondContact OE2-NE2 3.08Å; V83-Q87 HydrophobicContact CG1-CG 4.46Å; V83-Q87 WeakPolarHBondContact O-CG 3.32Å; V83-Q87 PolarHBondContact O-N 3.47Å; Q84-Q87 PolarHBondContact O-N 3.32Å; E85-Q87 VanDerWaalsContact C-N 3.34Å; E85-Q87 PolarHBondContact O-N 2.83Å; Q87-K90 WeakPolarHBondContact O-CB 3.36Å; Q87-K90 PolarHBondContact O-N 3.22Å
88N64.9Low61.2Low96 Ų9682.4 Ų82.451%0.51345%0.445SS..Hα-helixtrans-72.1-31.9178.9-70.4-23.8000112.6Q84 E85 K90 M91 S92Q84-N88 VanDerWaalsContact O-CB 3.31Å; Q84-N88 WeakPolarHBondContact O-CB 3.19Å; Q84-N88 PolarHBondContact O-N 2.87Å; Q84-N88 PolarHBondContact O-ND2 3Å; E85-N88 PolarHBondContact O-N 2.98Å; N88-K90 PolarHBondContact O-N 3.21Å; N88-M91 PolarHBondContact O-N 2.72Å; N88-M91 VanDerWaalsContact O-N 3.12Å; N88-S92 PolarHBondContact O-N 2.88Å; N88-S92 PolarHBondContact O-OG 2.87Å
89A58.7Low59.6Low38 Ų3882.3 Ų82.331%0.31445%0.451SS..Hα-helixtrans-60.8-33.2172.400000112.4E85 S92 T93E85-A89 WeakPolarHBondContact O-CB 3.09Å; E85-A89 PolarHBondContact O-N 3.41Å; A89-S92 PolarHBondContact O-OG 3.14Å; A89-T93 PolarHBondContact O-OG1 2.81Å
90K53.4Low58.4Low95 Ų9587.2 Ų87.241%0.41348%0.481SS..Hα-helixtrans-68.2-30.3173.4-80.1-178.4173.1177.90113.8Q87 N88Q87-K90 WeakPolarHBondContact O-CB 3.36Å; Q87-K90 PolarHBondContact O-N 3.22Å; N88-K90 PolarHBondContact O-N 3.21Å
91M46.2Very low56.9Low144 Ų14489.2 Ų89.271%0.70950%0.496SS*.Hα-helixtrans-79.8-29.7-179.7-73.7-133.1-78.200112.5N88 S94N88-M91 PolarHBondContact O-N 2.72Å; N88-M91 VanDerWaalsContact O-N 3.12Å; M91-S94 PolarHBondContact O-OG 3.02Å; M91-S94 VanDerWaalsContact O-OG 3.11Å
92S49.5Very low55.2Low80 Ų8092 Ų9256%0.55950%0.504SS*.Hα-helixtrans-80.4-25.1-176.535.80000114N88 A89N88-S92 PolarHBondContact O-N 2.88Å; N88-S92 PolarHBondContact O-OG 2.87Å; A89-S92 PolarHBondContact O-OG 3.14Å
93T50Low53.7Low73 Ų7392.5 Ų92.545%0.44851%0.505SS..G310 helixtrans-83.7-14.9-178.740.80000114.6A89 S95A89-T93 PolarHBondContact O-OG1 2.81Å; T93-S95 PolarHBondContact O-N 3.04Å
94S47.7Very low52.2Low91 Ų9197 Ų9764%0.63653%0.528SS*.G310 helixtrans-68.73.2-17969.50000115.9M91M91-S94 PolarHBondContact O-OG 3.02Å; M91-S94 VanDerWaalsContact O-OG 3.11Å
95S45.9Very low50.8Low105 Ų10596.1 Ų96.173%0.73453%0.529SS*.G310 helixtrans-108.50.3-172.269.60000116T93T93-S95 PolarHBondContact O-N 3.04Å
96M49.9Very low49.4Very low149 Ų14993.2 Ų93.273%0.73452%0.52SS*.SBendtrans-113.5124173-86.3-164.8117.200111.2T98M96-T98 HydrophobicContact CB-CG2 4.47Å; M96-T98 PolarHBondContact O-N 2.73Å; M96-T98 PolarHBondContact O-OG1 3.19Å
97E40.3Very low48.5Very low210 Ų21093.4 Ų93.498%0.98152%0.523SS*.  trans-55.783.1167.6-68.6-179.1163.500110.2
98T43.3Very low47.6Very low65 Ų6594.9 Ų94.940%0.39953%0.533SS..  trans-116.7138.4170.748.30000107.4M96 T100M96-T98 HydrophobicContact CB-CG2 4.47Å; M96-T98 PolarHBondContact O-N 2.73Å; M96-T98 PolarHBondContact O-OG1 3.19Å; T98-T100 PolarHBondContact O-N 3.09Å
99S47.1Very low46.9Very low63 Ų6394.6 Ų94.644%0.44153%0.53SS..  trans-50.3135.4-176.865.50000110.3T101 Q102 E103S99-T101 PolarHBondContact O-N 3.23Å; S99-Q102 PolarHBondContact O-N 2.89Å; S99-E103 PolarHBondContact O-N 3.47Å
100T49.5Very low46.6Very low105 Ų10596.9 Ų96.964%0.64454%0.535SS*.Hα-helixtrans-48.8-29.9-177.2-19.50000112.2T98 I104T98-T100 PolarHBondContact O-N 3.09Å; T100-I104 WeakPolarHBondContact O-CB 3.09Å; T100-I104 VanDerWaalsContact O-CD1 3.26Å; T100-I104 WeakPolarHBondContact O-CD1 2.84Å; T100-I104 WeakPolarHBondContact O-CG1 3.2Å; T100-I104 PolarHBondContact O-N 3.47Å; T100-I104 VanDerWaalsContact O-N 3.14Å
101T44.4Very low46.5Very low101 Ų10197.1 Ų97.162%0.6253%0.533SS*.Hα-helixtrans-70.5-38.8177.2-3.50000114.1S99 T105S99-T101 PolarHBondContact O-N 3.23Å; T101-T105 WeakPolarHBondContact O-CB 3.21Å; T101-T105 PolarHBondContact O-N 2.93Å; T101-T105 VanDerWaalsContact O-N 3.12Å; T101-T105 PolarHBondContact O-OG1 2.69Å
102Q44.3Very low46.7Very low120 Ų12096.1 Ų96.156%0.56153%0.525SS*.Hα-helixtrans-70.3-41.5175.6-80.8179.1-18.600111.2S99 I104 T105 V106S99-Q102 PolarHBondContact O-N 2.89Å; Q102-I104 VanDerWaalsContact C-N 3.34Å; Q102-I104 PolarHBondContact O-N 2.91Å; Q102-T105 PolarHBondContact O-N 2.88Å; Q102-T105 VanDerWaalsContact O-N 3.15Å; Q102-V106 WeakPolarHBondContact O-CG2 3.27Å; Q102-V106 PolarHBondContact O-N 3.18Å
103E42.1Very low46.7Very low67 Ų6796.5 Ų96.531%0.31352%0.52SS..Hα-helixtrans-64-38.1178.6-155.2-179.5-164.900112.1S99 N107S99-E103 PolarHBondContact O-N 3.47Å; E103-N107 VanDerWaalsContact O-CB 3.24Å; E103-N107 WeakPolarHBondContact O-CB 3.17Å; E103-N107 PolarHBondContact O-N 3.04Å; E103-N107 PolarHBondContact O-ND2 2.82Å
104I40.3Very low46.9Very low96 Ų9693.8 Ų93.849%0.49250%0.502SS..Hα-helixtrans-65.1-42.4172.4-70.4164.6000111.2T100 Q102 L108T100-I104 WeakPolarHBondContact O-CB 3.09Å; T100-I104 VanDerWaalsContact O-CD1 3.26Å; T100-I104 WeakPolarHBondContact O-CD1 2.84Å; T100-I104 WeakPolarHBondContact O-CG1 3.2Å; T100-I104 PolarHBondContact O-N 3.47Å; T100-I104 VanDerWaalsContact O-N 3.14Å; Q102-I104 VanDerWaalsContact C-N 3.34Å; Q102-I104 PolarHBondContact O-N 2.91Å; I104-L108 HydrophobicContact CG2-CD1 3.73Å; I104-L108 WeakPolarHBondContact O-CB 3.28Å; I104-L108 WeakPolarHBondContact O-CD1 3.38Å; I104-L108 WeakPolarHBondContact O-CG 3.46Å; I104-L108 PolarHBondContact O-N 3.31Å
105T43.2Very low47.2Very low74 Ų7494.4 Ų94.445%0.45449%0.491SS..Hα-helixtrans-69.1-43.6-177.4-50.60000111.4T101 Q102 L108 I109T101-T105 WeakPolarHBondContact O-CB 3.21Å; T101-T105 PolarHBondContact O-N 2.93Å; T101-T105 VanDerWaalsContact O-N 3.12Å; T101-T105 PolarHBondContact O-OG1 2.69Å; Q102-T105 PolarHBondContact O-N 2.88Å; Q102-T105 VanDerWaalsContact O-N 3.15Å; T105-L108 PolarHBondContact O-N 3.39Å; T105-I109 HydrophobicContact CG2-CD1 4.06Å; T105-I109 VanDerWaalsContact O-CG1 3.29Å; T105-I109 WeakPolarHBondContact O-CG1 3.48Å; T105-I109 PolarHBondContact O-N 3.04Å
106V42.9Very low47.3Very low77 Ų7795 Ų9547%0.46748%0.482SS..Hα-helixtrans-64.1-45.9175.3175.10000110.5Q102 L108 I109 E110Q102-V106 WeakPolarHBondContact O-CG2 3.27Å; Q102-V106 PolarHBondContact O-N 3.18Å; V106-L108 VanDerWaalsContact C-N 3.27Å; V106-L108 PolarHBondContact O-N 2.83Å; V106-I109 PolarHBondContact O-N 3.07Å; V106-I109 VanDerWaalsContact O-N 3.16Å; V106-E110 HydrophobicContact CG1-CG 4.34Å; V106-E110 WeakPolarHBondContact O-CG 3.16Å; V106-E110 PolarHBondContact O-N 2.92Å
107N48Very low47.4Very low36 Ų3692.5 Ų92.519%0.19347%0.472CS..Hα-helixtrans-58.6-37.3174.5-94.4-74.2000112.8E103 R111E103-N107 VanDerWaalsContact O-CB 3.24Å; E103-N107 WeakPolarHBondContact O-CB 3.17Å; E103-N107 PolarHBondContact O-N 3.04Å; E103-N107 PolarHBondContact O-ND2 2.82Å; N107-R111 VanDerWaalsContact O-CB 3.23Å; N107-R111 WeakPolarHBondContact O-CB 3.44Å; N107-R111 WeakPolarHBondContact O-CD 3.43Å; N107-R111 WeakPolarHBondContact O-CG 3.24Å; N107-R111 PolarHBondContact O-N 3.29Å
108L48.7Very low48.2Very low108 Ų10887.3 Ų87.357%0.56545%0.447SS*.Hα-helixtrans-69.5-40.8176.7-87.5158.1000111.9I104 T105 V106 K112I104-L108 HydrophobicContact CG2-CD1 3.73Å; I104-L108 WeakPolarHBondContact O-CB 3.28Å; I104-L108 WeakPolarHBondContact O-CD1 3.38Å; I104-L108 WeakPolarHBondContact O-CG 3.46Å; I104-L108 PolarHBondContact O-N 3.31Å; T105-L108 PolarHBondContact O-N 3.39Å; V106-L108 VanDerWaalsContact C-N 3.27Å; V106-L108 PolarHBondContact O-N 2.83Å; L108-K112 VanDerWaalsContact O-CB 3.22Å; L108-K112 WeakPolarHBondContact O-CB 3.44Å; L108-K112 PolarHBondContact O-N 3.39Å
109I49.7Very low49.1Very low90 Ų9085.5 Ų85.546%0.46243%0.434SS..Hα-helixtrans-67.9-45.6177.9-67.7165.8000110.8T105 V106 R111 K112 L113T105-I109 HydrophobicContact CG2-CD1 4.06Å; T105-I109 VanDerWaalsContact O-CG1 3.29Å; T105-I109 WeakPolarHBondContact O-CG1 3.48Å; T105-I109 PolarHBondContact O-N 3.04Å; V106-I109 PolarHBondContact O-N 3.07Å; V106-I109 VanDerWaalsContact O-N 3.16Å; I109-R111 PolarHBondContact O-N 3.21Å; I109-K112 WeakPolarHBondContact O-CB 3.32Å; I109-K112 PolarHBondContact O-N 2.71Å; I109-K112 VanDerWaalsContact O-N 3.17Å; I109-L113 HydrophobicContact CG2-CD1 4.04Å; I109-L113 WeakPolarHBondContact O-CG 3.09Å; I109-L113 PolarHBondContact O-N 3.41Å
110E51.6Low49.9Very low86 Ų8691.5 Ų91.540%0.40246%0.455SS..Hα-helixtrans-64.1-40.7177.2-73.3-178.9171.200111.9V106 L113 F114V106-E110 HydrophobicContact CG1-CG 4.34Å; V106-E110 WeakPolarHBondContact O-CG 3.16Å; V106-E110 PolarHBondContact O-N 2.92Å; E110-L113 PolarHBondContact O-N 3.49Å; E110-F114 WeakPolarHBondContact O-CB 3.1Å; E110-F114 PolarHBondContact O-N 2.72Å
111R53Low50.9Low100 Ų10086.9 Ų86.938%0.37743%0.426SS..Hα-helixtrans-62-44.3171.1-77.4175.1-165.5-170.17.1111.3F86 N107 I109 L113 F114 Y115F86-R111 HydrophobicContact CZ-CG 3.87Å; N107-R111 VanDerWaalsContact O-CB 3.23Å; N107-R111 WeakPolarHBondContact O-CB 3.44Å; N107-R111 WeakPolarHBondContact O-CD 3.43Å; N107-R111 WeakPolarHBondContact O-CG 3.24Å; N107-R111 PolarHBondContact O-N 3.29Å; I109-R111 PolarHBondContact O-N 3.21Å; R111-L113 PolarHBondContact O-N 2.87Å; R111-F114 WeakPolarHBondContact O-CB 3.25Å; R111-F114 PolarHBondContact O-N 2.99Å; R111-Y115 HydrophobicContact CB-CD2 4.2Å; R111-Y115 HydrophobicContact CB-CE2 3.95Å; R111-Y115 HydrophobicContact CG-CE2 4.45Å; R111-Y115 WeakPolarHBondContact O-CD2 3.43Å; R111-Y115 PolarHBondContact O-N 3.16Å
112K48.7Very low52.3Low123 Ų12383.6 Ų83.654%0.53541%0.408SS..Hα-helixtrans-60.2-46.3178.6-174.8175.8173.8-178.40111L108 I109 F114 Y115 E116L108-K112 VanDerWaalsContact O-CB 3.22Å; L108-K112 WeakPolarHBondContact O-CB 3.44Å; L108-K112 PolarHBondContact O-N 3.39Å; I109-K112 WeakPolarHBondContact O-CB 3.32Å; I109-K112 PolarHBondContact O-N 2.71Å; I109-K112 VanDerWaalsContact O-N 3.17Å; K112-F114 PolarHBondContact O-N 2.91Å; K112-Y115 PolarHBondContact O-N 3.17Å; K112-E116 WeakPolarHBondContact CE-OE1 3.17Å; K112-E116 HydrophobicContact CG-CG 4.3Å; K112-E116 IonicContact NZ-OE1 3.9Å; K112-E116 VanDerWaalsContact O-CB 3.28Å; K112-E116 WeakPolarHBondContact O-CB 3.47Å; K112-E116 VanDerWaalsContact O-CG 3.27Å; K112-E116 WeakPolarHBondContact O-CG 3.14Å; K112-E116 PolarHBondContact O-N 2.82Å
113L50Low53.6Low87 Ų8781.3 Ų81.346%0.45541%0.405SS..Hα-helixtrans-61.2-41.9174.1-74.3164.4000112I109 E110 R111 Y115 E116 N117I109-L113 HydrophobicContact CG2-CD1 4.04Å; I109-L113 WeakPolarHBondContact O-CG 3.09Å; I109-L113 PolarHBondContact O-N 3.41Å; E110-L113 PolarHBondContact O-N 3.49Å; R111-L113 PolarHBondContact O-N 2.87Å; L113-Y115 VanDerWaalsContact C-N 3.34Å; L113-Y115 PolarHBondContact O-N 2.73Å; L113-E116 PolarHBondContact O-N 3.24Å; L113-N117 VanDerWaalsContact O-CB 3.31Å; L113-N117 WeakPolarHBondContact O-CB 3.29Å; L113-N117 PolarHBondContact O-N 2.85Å; L113-N117 PolarHBondContact O-ND2 2.77Å; L113-N117 VanDerWaalsContact O-ND2 3.14Å
114F54.4Low55.3Low16 Ų1679.4 Ų79.47%0.0740%0.398CS..Hα-helixtrans-62.5-39.1176-173.5-88000112.5L21 I23 I82 F86 E110 R111 K112 F119L21-F114 HydrophobicContact CD1-CE1 4.35Å; L21-F114 HydrophobicContact CD1-CZ 4.24Å; I23-F114 HydrophobicContact CG1-CE1 4.38Å; I82-F114 HydrophobicContact CG2-CE2 4.03Å; F86-F114 HydrophobicContact CB-CE2 4.36Å; F86-F114 HydrophobicContact CD2-CB 4.49Å; F86-F114 AromaticContact CD2-CD2 3.65Å; F86-F114 HydrophobicContact CD2-CD2 3.65Å; F86-F114 HydrophobicContact CD2-CE2 4.14Å; F86-F114 HydrophobicContact CD2-CG 4.21Å; F86-F114 HydrophobicContact CE2-CB 3.92Å; F86-F114 AromaticContact CE2-CD2 3.93Å; F86-F114 HydrophobicContact CE2-CD2 3.93Å; F86-F114 HydrophobicContact CE2-CG 4.03Å; F86-F114 HydrophobicContact CG-CD2 4.18Å; F86-F114 HydrophobicContact CG-CE2 4.23Å; F86-F114 HydrophobicContact CZ-CB 4.42Å; F86-F114 HydrophobicContact CZ-CG 4.48Å; E110-F114 WeakPolarHBondContact O-CB 3.1Å; E110-F114 PolarHBondContact O-N 2.72Å; R111-F114 WeakPolarHBondContact O-CB 3.25Å; R111-F114 PolarHBondContact O-N 2.99Å; K112-F114 PolarHBondContact O-N 2.91Å; F114-F119 HydrophobicContact CD2-CZ 4.07Å; F114-F119 HydrophobicContact CE1-CE2 4.27Å; F114-F119 HydrophobicContact CE1-CZ 4.34Å; F114-F119 HydrophobicContact CE2-CE2 4.36Å; F114-F119 AromaticContact CE2-CZ 3.63Å; F114-F119 HydrophobicContact CE2-CZ 3.63Å; F114-F119 HydrophobicContact CZ-CE2 4.08Å; F114-F119 AromaticContact CZ-CZ 3.78Å; F114-F119 HydrophobicContact CZ-CZ 3.78Å
115Y52.9Low57.2Low105 Ų10578.9 Ų78.941%0.41240%0.4SS..Hα-helixtrans-79.6-25.7177.6-68.2-58.8000113.5F22 R111 K112 L113F22-Y115 WeakPolarHBondContact O-CE1 3.11Å; R111-Y115 HydrophobicContact CB-CD2 4.2Å; R111-Y115 HydrophobicContact CB-CE2 3.95Å; R111-Y115 HydrophobicContact CG-CE2 4.45Å; R111-Y115 WeakPolarHBondContact O-CD2 3.43Å; R111-Y115 PolarHBondContact O-N 3.16Å; K112-Y115 PolarHBondContact O-N 3.17Å; L113-Y115 VanDerWaalsContact C-N 3.34Å; L113-Y115 PolarHBondContact O-N 2.73Å
116E48.3Very low59.1Low118 Ų11878.7 Ų78.755%0.55140%0.395SS*.Hα-helixtrans-82-27.6176.9-76.9177.9169.600112.3K112 L113 Q118K112-E116 WeakPolarHBondContact CE-OE1 3.17Å; K112-E116 HydrophobicContact CG-CG 4.3Å; K112-E116 IonicContact NZ-OE1 3.9Å; K112-E116 VanDerWaalsContact O-CB 3.28Å; K112-E116 WeakPolarHBondContact O-CB 3.47Å; K112-E116 VanDerWaalsContact O-CG 3.27Å; K112-E116 WeakPolarHBondContact O-CG 3.14Å; K112-E116 PolarHBondContact O-N 2.82Å; L113-E116 PolarHBondContact O-N 3.24Å; E116-Q118 PolarHBondContact O-N 2.93Å
117N52.8Low60.9Low95 Ų9576.6 Ų76.651%0.50838%0.381SS..SBendtrans-75.3110.5177.4-73-24.5000110.8L113 F119L113-N117 VanDerWaalsContact O-CB 3.31Å; L113-N117 WeakPolarHBondContact O-CB 3.29Å; L113-N117 PolarHBondContact O-N 2.85Å; L113-N117 PolarHBondContact O-ND2 2.77Å; L113-N117 VanDerWaalsContact O-ND2 3.14Å; N117-F119 PolarHBondContact O-N 3.12Å
118Q56.8Low62.6Low101 Ų10174.9 Ų74.947%0.47237%0.372SS..  trans-67.3118.7165.9-68.7-172.412.400109.3E116 Q120E116-Q118 PolarHBondContact O-N 2.93Å; Q118-Q120 PolarHBondContact O-N 2.98Å
119F62.2Low64.3Low28 Ų2871.4 Ų71.412%0.12335%0.352CS..BIsolated β-bridgetrans-68.1121.7173.5-68.4-79.3000109.6I23 I82 F114 N117 L121I23-F119 HydrophobicContact CG2-CD2 3.42Å; I23-F119 VanDerWaalsContact CG2-CD2 3.42Å; I23-F119 HydrophobicContact CG2-CE2 3.72Å; I23-F119 HydrophobicContact CG2-CG 4.29Å; I82-F119 HydrophobicContact CB-CE1 4.48Å; I82-F119 HydrophobicContact CD1-CD1 3.62Å; I82-F119 HydrophobicContact CD1-CE1 3.62Å; I82-F119 HydrophobicContact CG2-CE1 3.62Å; I82-F119 HydrophobicContact CG2-CZ 4.06Å; F114-F119 HydrophobicContact CD2-CZ 4.07Å; F114-F119 HydrophobicContact CE1-CE2 4.27Å; F114-F119 HydrophobicContact CE1-CZ 4.34Å; F114-F119 HydrophobicContact CE2-CE2 4.36Å; F114-F119 AromaticContact CE2-CZ 3.63Å; F114-F119 HydrophobicContact CE2-CZ 3.63Å; F114-F119 HydrophobicContact CZ-CE2 4.08Å; F114-F119 AromaticContact CZ-CZ 3.78Å; F114-F119 HydrophobicContact CZ-CZ 3.78Å; N117-F119 PolarHBondContact O-N 3.12Å; F119-L121 HydrophobicContact CB-CD1 4.11Å; F119-L121 HydrophobicContact CB-CD2 4.12Å; F119-L121 HydrophobicContact CB-CG 3.78Å; F119-L121 PolarHBondContact O-N 2.82Å
120Q63.9Low65.9Low189 Ų18967.2 Ų67.288%0.88333%0.33SS*.  trans-74.374.1172.4-69.4-169.7800109.9Q118Q118-Q120 PolarHBondContact O-N 2.98Å
121L70.5Confident67.3Low7 Ų767.5 Ų67.54%0.03733%0.33CS..PPolyproline II helixtrans-81.7163.1178-60.4170.9000111.1I25 K26 W75 E78 I79 F119I25-L121 HydrophobicContact CB-CD1 4.14Å; I25-L121 HydrophobicContact CG1-CD1 3.98Å; I25-L121 HydrophobicContact CG2-CD1 3.84Å; K26-L121 VanDerWaalsContact CD-O 3.3Å; K26-L121 WeakPolarHBondContact CD-O 3.4Å; K26-L121 PolarHBondContact NZ-O 2.84Å; W75-L121 HydrophobicContact CG-CB 4.36Å; W75-L121 HydrophobicContact CG-CD1 4.29Å; E78-L121 HydrophobicContact CB-CD2 3.57Å; E78-L121 HydrophobicContact CG-CD2 4.44Å; E78-L121 WeakPolarHBondContact OE2-CA 3.42Å; E78-L121 WeakPolarHBondContact OE2-CB 2.83Å; E78-L121 WeakPolarHBondContact OE2-CD2 3.39Å; I79-L121 HydrophobicContact CD1-CD1 3.83Å; I79-L121 HydrophobicContact CD1-CD2 4.34Å; I79-L121 HydrophobicContact CG1-CD1 4.14Å; I79-L121 HydrophobicContact CG1-CD2 3.79Å; F119-L121 HydrophobicContact CB-CD1 4.11Å; F119-L121 HydrophobicContact CB-CD2 4.12Å; F119-L121 HydrophobicContact CB-CG 3.78Å; F119-L121 PolarHBondContact O-N 2.82Å
122S74.4Confident68.3Low33 Ų3368.2 Ų68.223%0.23133%0.334CS..PPolyproline II helixtrans-52.3140.9172.436.90000111.9V74 W75 E78V74-S122 VanDerWaalsContact CG1-OG 3.3Å; V74-S122 WeakPolarHBondContact CG1-OG 3.47Å; W75-S122 VanDerWaalsContact CD1-OG 3.22Å; W75-S122 PolarHBondContact NE1-O 3.24Å; W75-S122 PolarHBondContact NE1-OG 2.91Å; E78-S122 VanDerWaalsContact OE1-CB 3.3Å; E78-S122 WeakPolarHBondContact OE1-CB 3.15Å; E78-S122 PolarHBondContact OE1-N 3.45Å; E78-S122 PolarHBondContact OE1-OG 2.99Å; E78-S122 PolarHBondContact OE2-N 3.42Å; E78-S122 PolarHBondContact OE2-OG 3.4Å
123S71.2Confident69.2Low72 Ų7264.4 Ų64.450%0.50332%0.318SS..PPolyproline II helixtrans-76.3143.9-173.9-63.10000112.4K26K26-S123 PolarHBondContact NZ-OG 3.47Å
124P78Confident69.5Low27 Ų2766.5 Ų66.518%0.17533%0.334CS..PPolyproline II helixtrans-55.1148.3166.6-24.334.5000112.4I28 Y68 L70 W75I28-P124 HydrophobicContact CD1-CG 4.27Å; I28-P124 HydrophobicContact CG1-CG 4.24Å; Y68-P124 HydrophobicContact CD1-CB 4.06Å; Y68-P124 HydrophobicContact CG-CB 4.49Å; L70-P124 HydrophobicContact CD2-CB 4.02Å; L70-P124 HydrophobicContact CD2-CG 4.08Å; W75-P124 HydrophobicContact CH2-CG 4.24Å; W75-P124 HydrophobicContact CZ2-CG 4.01Å
125V80.7Confident69.3Low85 Ų8568.4 Ų68.452%0.51534%0.344SS..EExtended strand (participates in β ladder)trans-101.4118.4178.9179.70000109.4Y68 R69 L127Y68-V125 CarbonylContact C-O 3.57Å; Y68-V125 VanDerWaalsContact CA-O 3.3Å; Y68-V125 WeakPolarHBondContact CA-O 3.39Å; R69-V125 HydrophobicContact CB-CB 4.42Å; R69-V125 PolarHBondContact N-O 3.32Å; R69-V125 PolarHBondContact O-N 3.08Å; V125-L127 PolarHBondContact O-N 2.82Å
126L81.4Confident68.2Low70 Ų7067.6 Ų67.637%0.36635%0.352SS..EExtended strand (participates in β ladder)trans-66.8122171.9-179.366.2000109.5E66 Y68E66-L126 HydrophobicContact CB-CD1 3.82Å; E66-L126 HydrophobicContact CG-CD1 3.93Å; Y68-L126 HydrophobicContact CD1-CB 4.06Å; Y68-L126 HydrophobicContact CD1-CD1 4.21Å; Y68-L126 HydrophobicContact CE1-CB 3.85Å; Y68-L126 HydrophobicContact CE1-CD1 3.86Å; Y68-L126 HydrophobicContact CE1-CG 4.43Å; Y68-L126 HydrophobicContact CE2-CD1 4.2Å
127L82Confident67.3Low32 Ų3267.8 Ų67.817%0.16836%0.364CS..EExtended strand (participates in β ladder)trans-88.2-35.8174.4-61.4-179000111.6Y50 V67 R69 V125 F402 S403Y50-L127 HydrophobicContact CD1-CD1 3.84Å; Y50-L127 HydrophobicContact CE1-CD1 3.7Å; V67-L127 HydrophobicContact CG1-CD1 4.29Å; V67-L127 WeakPolarHBondContact O-CA 3.46Å; V67-L127 WeakPolarHBondContact O-CB 3.34Å; V67-L127 PolarHBondContact O-N 3.32Å; R69-L127 HydrophobicContact CB-CD1 4.1Å; R69-L127 HydrophobicContact CB-CD2 4Å; R69-L127 HydrophobicContact CB-CG 4.06Å; V125-L127 PolarHBondContact O-N 2.82Å; L127-F402 HydrophobicContact CB-CB 3.82Å; L127-F402 HydrophobicContact CB-CD1 4.38Å; L127-F402 HydrophobicContact CB-CG 4.21Å; L127-S403 VanDerWaalsContact O-O 3.14Å
128G82.4Confident66.2Low1 Ų166.7 Ų66.71%0.0136%0.363CS..EExtended strand (participates in β ladder)trans165.1-174.5176.200000113.4V67 E406V67-G128 PolarHBondContact N-O 3.02Å; V67-G128 PolarHBondContact O-N 3.47Å; G128-E406 CarbonylContact C-O 3.47Å
129R85Confident64.9Low34 Ų3468 Ų6813%0.12838%0.38CS..EExtended strand (participates in β ladder)trans-118.8147.1-176.4-65.1169.2168.4162.6-8.5110.8L65 E66 E406 E407 G408L65-R129 CarbonylContact O-C 3.58Å; L65-R129 WeakPolarHBondContact O-CA 3.42Å; E66-R129 HydrophobicContact CG-CG 3.67Å; E66-R129 IonicContact OE1-CZ 3.56Å; E66-R129 IonicContact OE1-NE 2.67Å; E66-R129 PolarHBondContact OE1-NE 3.29Å; E66-R129 IonicContact OE1-NH2 3.61Å; E66-R129 PolarHBondContact OE1-NH2 3.29Å; R129-E406 WeakPolarHBondContact CA-O 3.25Å; R129-E406 WeakPolarHBondContact CB-O 3.35Å; R129-E406 IonicContact CZ-OE2 2.72Å; R129-E406 PolarHBondContact N-O 2.92Å; R129-E406 IonicContact NH1-OE1 3.36Å; R129-E406 IonicContact NH1-OE2 3.89Å; R129-E406 PolarHBondContact NH1-OE2 3.15Å; R129-E407 WeakPolarHBondContact O-CA 3.34Å; R129-G408 PolarHBondContact O-N 2.62Å
130I83.9Confident63.3Low3 Ų371 Ų712%0.01541%0.411CS..EExtended strand (participates in β ladder)trans-121.4114.7171.9-54.1172000107.5W64 L65 V67 V386 Y397 F402W64-I130 CarbonylContact C-O 3.47Å; W64-I130 WeakPolarHBondContact CA-O 3.15Å; W64-I130 WeakPolarHBondContact CB-O 3.25Å; L65-I130 HydrophobicContact CB-CB 4.14Å; L65-I130 HydrophobicContact CD1-CD1 4.38Å; L65-I130 PolarHBondContact N-O 3.45Å; L65-I130 PolarHBondContact O-N 2.88Å; V67-I130 HydrophobicContact CG2-CD1 4.1Å; V67-I130 HydrophobicContact CG2-CG1 4.44Å; I130-V386 HydrophobicContact CD1-CG2 3.99Å; I130-Y397 HydrophobicContact CD1-CD1 4.43Å; I130-Y397 HydrophobicContact CD1-CD2 3.88Å; I130-Y397 HydrophobicContact CD1-CE2 4.15Å; I130-Y397 HydrophobicContact CD1-CG 4.01Å; I130-Y397 HydrophobicContact CG1-CE1 4.43Å; I130-Y397 HydrophobicContact CG2-CD2 4.48Å; I130-Y397 HydrophobicContact CG2-CE1 4.29Å; I130-Y397 HydrophobicContact CG2-CE2 3.69Å; I130-Y397 WeakPolarHBondContact CG2-OH 3.47Å; I130-F402 HydrophobicContact CD1-CZ 4.05Å; I130-F402 HydrophobicContact CG1-CE1 4.22Å; I130-F402 HydrophobicContact CG1-CZ 4.18Å
131K81.6Confident61.7Low92 Ų9263.7 Ų63.740%0.438%0.38SS..EExtended strand (participates in β ladder)trans-105.7165.9-179.1-62.6172.4-170.8154.10110.7W64 Q133 W388 E407W64-K131 HydrophobicContact CB-CG 4.02Å; K131-Q133 PolarHBondContact O-N 2.94Å; K131-W388 VanDerWaalsContact C-CZ2 3.4Å; K131-E407 IonicContact NZ-OE1 3.15Å; K131-E407 PolarHBondContact NZ-OE1 3.3Å
132Y73.7Confident60Low115 Ų11573.5 Ų73.545%0.45142%0.422SS..  trans-57.7121.6173.1-175.4-94.7000109.6V134 C352 W388Y132-V134 HydrophobicContact CD1-CG2 4.44Å; Y132-V134 PolarHBondContact O-N 3.33Å; Y132-C352 HydrophobicContact CD2-CB 4.3Å; Y132-C352 HydrophobicContact CE2-CB 4.16Å; Y132-W388 HydrophobicContact CD2-CB 4.09Å; Y132-W388 AromaticContact CD2-CD1 4Å; Y132-W388 AromaticContact CD2-CD2 3.37Å; Y132-W388 HydrophobicContact CD2-CD2 3.37Å; Y132-W388 AromaticContact CD2-CE2 3.79Å; Y132-W388 AromaticContact CD2-CE3 3.58Å; Y132-W388 HydrophobicContact CD2-CE3 3.58Å; Y132-W388 AromaticContact CD2-CG 3.55Å; Y132-W388 HydrophobicContact CD2-CG 3.55Å; Y132-W388 HydrophobicContact CD2-CZ2 4.41Å; Y132-W388 HydrophobicContact CD2-CZ3 4.13Å; Y132-W388 HydrophobicContact CE2-CB 3.88Å; Y132-W388 HydrophobicContact CE2-CD2 4.1Å; Y132-W388 HydrophobicContact CE2-CE3 4.41Å; Y132-W388 AromaticContact CE2-CG 3.82Å; Y132-W388 HydrophobicContact CE2-CG 3.82Å; Y132-W388 HydrophobicContact CG-CD2 4.31Å; Y132-W388 HydrophobicContact CG-CE3 4.45Å
133Q67Low58.2Low42 Ų4274.4 Ų74.420%0.19643%0.429CS..  trans-77.4115.7175.1-66.6-170.233.400108.5K131 I135 F395 Y397 I410K131-Q133 PolarHBondContact O-N 2.94Å; Q133-I135 HydrophobicContact CB-CG1 4.31Å; Q133-I135 PolarHBondContact O-N 2.95Å; Q133-F395 HydrophobicContact CB-CE1 4.34Å; Q133-F395 HydrophobicContact CB-CZ 4.15Å; Q133-F395 HydrophobicContact CG-CE1 4.29Å; Q133-F395 HydrophobicContact CG-CZ 4.41Å; Q133-Y397 PolarHBondContact NE2-OH 3.3Å; Q133-I410 VanDerWaalsContact CD-CD1 3.42Å
134V55.7Low56.6Low132 Ų13273 Ų7380%0.842%0.417SS*.  trans-7285.9169.2-175.70000107.6Y132Y132-V134 HydrophobicContact CD1-CG2 4.44Å; Y132-V134 PolarHBondContact O-N 3.33Å
135I50.5Low54.8Low55 Ų5576.6 Ų76.628%0.28244%0.438SS..PPolyproline II helixtrans-79.3125.7166.3-58.8180000106.3Q133 Y393 F395Q133-I135 HydrophobicContact CB-CG1 4.31Å; Q133-I135 PolarHBondContact O-N 2.95Å; I135-Y393 HydrophobicContact CD1-CD1 3.84Å; I135-Y393 HydrophobicContact CD1-CD2 3.79Å; I135-Y393 HydrophobicContact CD1-CE1 4.01Å; I135-Y393 HydrophobicContact CD1-CE2 3.97Å; I135-Y393 HydrophobicContact CD1-CG 3.72Å; I135-Y393 HydrophobicContact CG2-CE2 4.47Å; I135-F395 HydrophobicContact CD1-CE1 3.84Å; I135-F395 HydrophobicContact CD1-CZ 3.59Å; I135-F395 HydrophobicContact CG1-CZ 4.48Å
136P29.2Very low52.8Low88 Ų8874.3 Ų74.357%0.57143%0.429SS*.PPolyproline II helixtrans-57.6133.8177.222.1-31000109.7S138P136-S138 PolarHBondContact O-N 3.05Å; P136-S138 VanDerWaalsContact O-N 3.08Å
137P31.2Very low50.7Low123 Ų12372.7 Ų72.780%0.79943%0.425SS*.PPolyproline II helixtrans-59.9117.7177.824.2-31.5000108.5P139P137-P139 WeakPolarHBondContact O-CD 3.47Å
138S29.6Very low48.6Very low71 Ų7175.6 Ų75.650%0.49744%0.44SS..PPolyproline II helixtrans-77.6123.6172.1-178.40000109P136 C141P136-S138 PolarHBondContact O-N 3.05Å; P136-S138 VanDerWaalsContact O-N 3.08Å; S138-C141 PolarHBondContact OG-N 3.03Å
139P28Very low46.7Very low128 Ų12882 Ų8283%0.83147%0.468SS*.SBend-118.75.41220.618.9000113.1P137P137-P139 WeakPolarHBondContact O-CD 3.47Å
140A29.6Very low44.7Very low93 Ų9386.3 Ų86.377%0.76949%0.489SS*.  trans-105.91.4-169.800000115.7K142A140-K142 PolarHBondContact O-N 2.77Å
141C29.9Very low42.5Very low34 Ų3489.1 Ų89.123%0.2351%0.513CS..  trans-87.3104.5169.7-80.30000109.5S138 S143 A146 A147S138-C141 PolarHBondContact OG-N 3.03Å; C141-S143 PolarHBondContact O-N 2.89Å; C141-A146 HydrophobicContact CB-CB 4.34Å; C141-A147 HydrophobicContact CB-CB 3.97Å; C141-A147 VanDerWaalsContact SG-CA 3.54Å
142K35Very low40.5Very low214 Ų21487.5 Ų87.593%0.9351%0.509SS*.SBendtrans-55.2-9.8174.9-67.2-176.1177.2-176.40114A140A140-K142 PolarHBondContact O-N 2.77Å
143S36.5Very low39Very low52 Ų5287.6 Ų87.636%0.36452%0.517SS..SBendtrans-160.2156.5166.968.30000111.1C141 T145 A146 A147C141-S143 PolarHBondContact O-N 2.89Å; S143-T145 PolarHBondContact O-N 3.16Å; S143-T145 WeakPolarHBondContact OG-CB 3.36Å; S143-T145 PolarHBondContact OG-N 3.28Å; S143-A146 WeakPolarHBondContact O-CB 3.14Å; S143-A146 PolarHBondContact O-N 2.69Å; S143-A146 PolarHBondContact OG-N 3.17Å; S143-A147 PolarHBondContact O-N 3.46Å
144V38Very low37.7Very low42 Ų4294.9 Ų94.926%0.25555%0.548SS..Hα-helixtrans-53.4-32.8169.7176.40000111.2A146 A147 L148 F168 Y415V144-A146 VanDerWaalsContact C-N 3.32Å; V144-A146 PolarHBondContact O-N 2.96Å; V144-A147 PolarHBondContact O-N 3.49Å; V144-L148 HydrophobicContact CG1-CD1 3.92Å; V144-L148 WeakPolarHBondContact O-CB 3.29Å; V144-L148 PolarHBondContact O-N 2.86Å; V144-F168 HydrophobicContact CB-CE1 4.2Å; V144-F168 HydrophobicContact CB-CZ 4.43Å; V144-F168 HydrophobicContact CG1-CE1 3.96Å; V144-F168 HydrophobicContact CG1-CE2 4.5Å; V144-F168 HydrophobicContact CG1-CZ 3.77Å; V144-F168 HydrophobicContact CG2-CD1 4.37Å; V144-F168 HydrophobicContact CG2-CE1 3.87Å; V144-Y415 HydrophobicContact CG2-CE1 4.48Å
145T39.6Very low36.7Very low102 Ų10291 Ų9163%0.62653%0.53SS*.Hα-helixtrans-61.1-37.2174.2-35.40000112.6S143 K149S143-T145 PolarHBondContact O-N 3.16Å; S143-T145 WeakPolarHBondContact OG-CB 3.36Å; S143-T145 PolarHBondContact OG-N 3.28Å; T145-K149 VanDerWaalsContact O-CB 3.27Å; T145-K149 WeakPolarHBondContact O-CB 3.27Å; T145-K149 PolarHBondContact O-N 2.85Å
146A38.6Very low35.8Very low38 Ų3896.1 Ų96.131%0.31456%0.558SS.*Hα-helixtrans-72-37.4177.500000112.3C141 S143 V144 K149 Q150C141-A146 HydrophobicContact CB-CB 4.34Å; S143-A146 WeakPolarHBondContact O-CB 3.14Å; S143-A146 PolarHBondContact O-N 2.69Å; S143-A146 PolarHBondContact OG-N 3.17Å; V144-A146 VanDerWaalsContact C-N 3.32Å; V144-A146 PolarHBondContact O-N 2.96Å; A146-K149 PolarHBondContact O-N 2.86Å; A146-Q150 PolarHBondContact O-N 3.34Å
147A37.7Very low35.9Very low36 Ų3695.6 Ų95.630%0.29855%0.55SS.*Hα-helixtrans-66.1-44.2175.200000111.4C141 S143 V144 K149 Q150 A151C141-A147 HydrophobicContact CB-CB 3.97Å; C141-A147 VanDerWaalsContact SG-CA 3.54Å; S143-A147 PolarHBondContact O-N 3.46Å; V144-A147 PolarHBondContact O-N 3.49Å; A147-K149 VanDerWaalsContact C-N 3.33Å; A147-K149 PolarHBondContact O-N 3.5Å; A147-Q150 PolarHBondContact O-N 3.17Å; A147-A151 WeakPolarHBondContact O-CB 3.34Å; A147-A151 PolarHBondContact O-N 3.28Å
148L38.9Very low35.9Very low92 Ų9297 Ų9748%0.48255%0.55SS..Hα-helixtrans-63.1-38.2173.9-79.4163.6000112V144 A151 N152V144-L148 HydrophobicContact CG1-CD1 3.92Å; V144-L148 WeakPolarHBondContact O-CB 3.29Å; V144-L148 PolarHBondContact O-N 2.86Å; L148-A151 PolarHBondContact O-N 3.36Å; L148-N152 WeakPolarHBondContact O-CB 3.28Å; L148-N152 PolarHBondContact O-N 3.06Å
149K42.7Very low35.7Very low137 Ų13798.7 Ų98.760%0.59656%0.562SS**Hα-helixtrans-67.9-43.1176.8-159.6174.2-176.3-177.80112.1T145 A146 A147 A151 N152 D153T145-K149 VanDerWaalsContact O-CB 3.27Å; T145-K149 WeakPolarHBondContact O-CB 3.27Å; T145-K149 PolarHBondContact O-N 2.85Å; A146-K149 PolarHBondContact O-N 2.86Å; A147-K149 VanDerWaalsContact C-N 3.33Å; A147-K149 PolarHBondContact O-N 3.5Å; K149-A151 VanDerWaalsContact C-N 3.34Å; K149-A151 PolarHBondContact O-N 2.68Å; K149-N152 PolarHBondContact O-N 2.79Å; K149-D153 WeakPolarHBondContact O-CB 3.36Å; K149-D153 PolarHBondContact O-N 3.01Å
150Q43.2Very low35.9Very low123 Ų123100 Ų10058%0.57555%0.551SS**Hα-helixtrans-63.8-35.8173.7-94.4-172.9-500113.5A146 A147 K154A146-Q150 PolarHBondContact O-N 3.34Å; A147-Q150 PolarHBondContact O-N 3.17Å; Q150-K154 PolarHBondContact O-N 2.93Å
151A36.9Very low35.8Very low62 Ų62100 Ų10051%0.51255%0.546SS..Hα-helixtrans-67.3-41.5174.100000111.3A147 L148 K149 A155A147-A151 WeakPolarHBondContact O-CB 3.34Å; A147-A151 PolarHBondContact O-N 3.28Å; L148-A151 PolarHBondContact O-N 3.36Å; K149-A151 VanDerWaalsContact C-N 3.34Å; K149-A151 PolarHBondContact O-N 2.68Å; A151-A155 WeakPolarHBondContact O-CB 3.41Å; A151-A155 PolarHBondContact O-N 2.82Å
152N40.2Very low35.9Very low59 Ų59105.9 Ų105.932%0.31658%0.575SS.*Hα-helixtrans-66.5-42175.4-107.33.8000113.2L148 K149 K154 A155 N156L148-N152 WeakPolarHBondContact O-CB 3.28Å; L148-N152 PolarHBondContact O-N 3.06Å; K149-N152 PolarHBondContact O-N 2.79Å; N152-K154 PolarHBondContact O-N 3.36Å; N152-A155 PolarHBondContact O-N 3.46Å; N152-N156 PolarHBondContact O-N 3.24Å
153D40.6Very low35.7Very low117 Ų117103.8 Ų103.863%0.62657%0.573SS**Hα-helixtrans-65.8-22.3-178.1-70.5-19.1000112.3K149K149-D153 WeakPolarHBondContact O-CB 3.36Å; K149-D153 PolarHBondContact O-N 3.01Å
154K40Very low35.4Very low195 Ų195103.9 Ų103.985%0.84858%0.582SS**Hα-helixtrans-90.4-19.1172.6-76.4-175.8176.8179.80114Q150 N152Q150-K154 PolarHBondContact O-N 2.93Å; N152-K154 PolarHBondContact O-N 3.36Å
155A35.6Very low35.1Very low50 Ų50107 Ų10741%0.41360%0.602SS.*Hα-helixtrans-103.1-6.5-170.200000115A151 N152 L157A151-A155 WeakPolarHBondContact O-CB 3.41Å; A151-A155 PolarHBondContact O-N 2.82Å; N152-A155 PolarHBondContact O-N 3.46Å; A155-L157 HydrophobicContact CB-CB 4.44Å; A155-L157 HydrophobicContact CB-CD1 3.89Å; A155-L157 HydrophobicContact CB-CG 4.19Å; A155-L157 PolarHBondContact O-N 2.87Å; A155-L157 VanDerWaalsContact O-N 3.07Å
156N30.1Very low34.9Very low162 Ų162110.7 Ų110.787%0.86661%0.611SS**THydrogen-bonded Turntrans50.131.4-175.9-89.3-13.1000113.3N152N152-N156 PolarHBondContact O-N 3.24Å
157L32.1Very low34.7Very low78 Ų78115.2 Ų115.241%0.40863%0.629SS.*  trans-95.5137.5-177.9-78.9165.8000111.5A155A155-L157 HydrophobicContact CB-CB 4.44Å; A155-L157 HydrophobicContact CB-CD1 3.89Å; A155-L157 HydrophobicContact CB-CG 4.19Å; A155-L157 PolarHBondContact O-N 2.87Å; A155-L157 VanDerWaalsContact O-N 3.07Å
158L30.5Very low34.4Very low151 Ų151117.8 Ų117.879%0.79163%0.634SS**  trans-51144.4-171.5-70.4149.3000113.7Y160L158-Y160 PolarHBondContact O-N 3.21Å
159S27Very low34.2Very low107 Ų107116 Ų11675%0.74863%0.63SS**  trans-49.6112.8177.5540000113.3S161S159-S161 PolarHBondContact O-N 3.47Å
160Y32Very low33.8Very low156 Ų156115.6 Ų115.661%0.61263%0.633SS**  trans-72.1105.6165.8-87.6-87.1000109.9L158 E411L158-Y160 PolarHBondContact O-N 3.21Å; Y160-E411 PolarHBondContact OH-O 3.14Å
161S27.9Very low33.2Very low93 Ų93112.4 Ų112.465%0.6563%0.629SS**  trans-81120.716644.20000110.5S159 L163S159-S161 PolarHBondContact O-N 3.47Å; S161-L163 PolarHBondContact O-N 2.88Å
162N30.7Very low33.3Very low157 Ų157114.3 Ų114.384%0.8463%0.629SS**SBendtrans66.225.1147.1-64.6-4.6000122.8
163L30.9Very low33.2Very low170 Ų170114.8 Ų114.889%0.8963%0.631SS**  trans-130.521.6178.6-106.9102.4000118.4S161S161-L163 PolarHBondContact O-N 2.88Å
164G29.8Very low33Very low54 Ų54115.4 Ų115.456%0.55763%0.63SS**  trans-117-0.3-171.400000118.5
165T32.4Very low33Very low109 Ų109110.5 Ų110.567%0.66962%0.617SS**THydrogen-bonded Turntrans-93.11.2-161.939.90000116.9
166H34.4Very low33.2Very low178 Ų178111.8 Ų111.882%0.82462%0.617SS**THydrogen-bonded Turntrans-107.41.2-171.5-56.4-68.4000115.6
167L34.2Very low33.5Very low133 Ų133109.7 Ų109.770%0.69660%0.601SS**SBendtrans-102.27.4178.8-74.6167000113.7
168F33.4Very low34Very low91 Ų91111 Ų11140%0.39961%0.608SS.*  trans-131101.9-177-61.9-81.1000109.7V144V144-F168 HydrophobicContact CB-CE1 4.2Å; V144-F168 HydrophobicContact CB-CZ 4.43Å; V144-F168 HydrophobicContact CG1-CE1 3.96Å; V144-F168 HydrophobicContact CG1-CE2 4.5Å; V144-F168 HydrophobicContact CG1-CZ 3.77Å; V144-F168 HydrophobicContact CG2-CD1 4.37Å; V144-F168 HydrophobicContact CG2-CE1 3.87Å
169S33.6Very low34.6Very low55 Ų55106.1 Ų106.139%0.38559%0.59SS.*  trans-106.7124.6149.268.50000106.9A171 I172S169-A171 PolarHBondContact O-N 3.27Å; S169-I172 PolarHBondContact O-N 3.4Å; S169-I172 VanDerWaalsContact OG-CD1 3.3Å; S169-I172 WeakPolarHBondContact OG-CD1 3.35Å; S169-I172 VanDerWaalsContact OG-CG1 3.3Å; S169-I172 WeakPolarHBondContact OG-CG1 3.44Å
170D33.4Very low35.3Very low127 Ų127106.2 Ų106.268%0.67958%0.577SS**Hα-helixtrans-54.2-26.5178.2-67-40.3000111.6I172 I173 E174D170-I172 PolarHBondContact O-N 3.28Å; D170-I173 PolarHBondContact O-N 3.38Å; D170-E174 PolarHBondContact O-N 3.19Å; D170-E174 VanDerWaalsContact O-N 3.16Å
171A31.5Very low35.6Very low57 Ų57100.9 Ų100.947%0.47156%0.558SS.*Hα-helixtrans-59.1-36.6173.300000114.2S169 I173 T175S169-A171 PolarHBondContact O-N 3.27Å; A171-I173 VanDerWaalsContact C-N 3.34Å; A171-T175 WeakPolarHBondContact O-CB 3.4Å; A171-T175 PolarHBondContact O-N 2.91Å; A171-T175 VanDerWaalsContact O-N 3.09Å; A171-T175 PolarHBondContact O-OG1 2.87Å
172I38.6Very low36.4Very low102 Ų102103.8 Ų103.852%0.52356%0.562SS.*Hα-helixtrans-73.8-29.3179.9-68.4168.2000111S169 D170 N176S169-I172 PolarHBondContact O-N 3.4Å; S169-I172 VanDerWaalsContact OG-CD1 3.3Å; S169-I172 WeakPolarHBondContact OG-CD1 3.35Å; S169-I172 VanDerWaalsContact OG-CG1 3.3Å; S169-I172 WeakPolarHBondContact OG-CG1 3.44Å; D170-I172 PolarHBondContact O-N 3.28Å; I172-N176 WeakPolarHBondContact CG2-ND2 3.37Å; I172-N176 VanDerWaalsContact O-CB 3.27Å; I172-N176 WeakPolarHBondContact O-CB 3.49Å; I172-N176 VanDerWaalsContact O-CG 3.29Å; I172-N176 PolarHBondContact O-N 3.3Å; I172-N176 VanDerWaalsContact O-N 3.07Å; I172-N176 PolarHBondContact O-ND2 2.85Å
173I39.2Very low37Very low68 Ų68100.7 Ų100.735%0.34954%0.542SS..Hα-helixtrans-73.9-44.1178-62.7175.7000110.4D170 A171 N176 Q177D170-I173 PolarHBondContact O-N 3.38Å; A171-I173 VanDerWaalsContact C-N 3.34Å; I173-N176 PolarHBondContact O-N 3.06Å; I173-Q177 WeakPolarHBondContact O-CB 3.29Å; I173-Q177 WeakPolarHBondContact O-CG 3.37Å; I173-Q177 PolarHBondContact O-N 3.02Å
174E36.2Very low37.4Very low130 Ų13098.7 Ų98.761%0.60752%0.523SS*.Hα-helixtrans-63-44175.2-76.8-175.1156.700111.8D170 N176 Q177 L178D170-E174 PolarHBondContact O-N 3.19Å; D170-E174 VanDerWaalsContact O-N 3.16Å; E174-N176 PolarHBondContact O-N 2.9Å; E174-Q177 PolarHBondContact O-N 2.65Å; E174-L178 WeakPolarHBondContact O-CB 3.48Å; E174-L178 WeakPolarHBondContact O-CG 3.39Å; E174-L178 PolarHBondContact O-N 3.42Å
175T39.4Very low38Very low93 Ų93101.8 Ų101.857%0.57153%0.527SS*.Hα-helixtrans-65.4-39.5179.9-44.20000111.6A171 A179A171-T175 WeakPolarHBondContact O-CB 3.4Å; A171-T175 PolarHBondContact O-N 2.91Å; A171-T175 VanDerWaalsContact O-N 3.09Å; A171-T175 PolarHBondContact O-OG1 2.87Å; T175-A179 VanDerWaalsContact O-CB 3.26Å; T175-A179 WeakPolarHBondContact O-CB 3.22Å; T175-A179 PolarHBondContact O-N 2.64Å
176N40.2Very low38.1Very low77 Ų77101.4 Ų101.441%0.41251%0.513SS..Hα-helixtrans-74.8-31.7177.5-77.4-38.9000113.3I172 I173 E174 F180I172-N176 WeakPolarHBondContact CG2-ND2 3.37Å; I172-N176 VanDerWaalsContact O-CB 3.27Å; I172-N176 WeakPolarHBondContact O-CB 3.49Å; I172-N176 VanDerWaalsContact O-CG 3.29Å; I172-N176 PolarHBondContact O-N 3.3Å; I172-N176 VanDerWaalsContact O-N 3.07Å; I172-N176 PolarHBondContact O-ND2 2.85Å; I173-N176 PolarHBondContact O-N 3.06Å; E174-N176 PolarHBondContact O-N 2.9Å; N176-F180 WeakPolarHBondContact O-CB 3.46Å; N176-F180 PolarHBondContact O-N 2.96Å
177Q37.2Very low38.3Very low117 Ų11796.4 Ų96.455%0.54750%0.497SS..Hα-helixtrans-67.3-44.5172.4-81.3-177.3-7.100111.4I173 E174 F180 I181I173-Q177 WeakPolarHBondContact O-CB 3.29Å; I173-Q177 WeakPolarHBondContact O-CG 3.37Å; I173-Q177 PolarHBondContact O-N 3.02Å; E174-Q177 PolarHBondContact O-N 2.65Å; Q177-F180 PolarHBondContact O-N 2.8Å; Q177-I181 WeakPolarHBondContact O-CB 3.46Å; Q177-I181 WeakPolarHBondContact O-CD1 3.09Å; Q177-I181 WeakPolarHBondContact O-CG1 3.34Å; Q177-I181 PolarHBondContact O-N 3.4Å
178L41.8Very low38.7Very low105 Ų10594.7 Ų94.755%0.5550%0.496SS..Hα-helixtrans-62.9-45.1175.5-72.7166.4000111.3E174 F180 I181 E182E174-L178 WeakPolarHBondContact O-CB 3.48Å; E174-L178 WeakPolarHBondContact O-CG 3.39Å; E174-L178 PolarHBondContact O-N 3.42Å; L178-F180 VanDerWaalsContact C-N 3.34Å; L178-F180 PolarHBondContact O-N 2.92Å; L178-I181 PolarHBondContact O-N 3.49Å; L178-E182 PolarHBondContact O-N 2.75Å
179A43.3Very low39.1Very low49 Ų4995 Ų9541%0.40551%0.509SS..Hα-helixtrans-63.5-36.5175.300000112.8T175 H183T175-A179 VanDerWaalsContact O-CB 3.26Å; T175-A179 WeakPolarHBondContact O-CB 3.22Å; T175-A179 PolarHBondContact O-N 2.64Å; A179-H183 WeakPolarHBondContact O-CB 3.46Å; A179-H183 PolarHBondContact O-N 2.76Å
180F40.7Very low39.1Very low110 Ų11098 Ų9848%0.48252%0.52SS..Hα-helixtrans-69.2-38.1176-175.9-95.1000112.3N176 Q177 L178 R184 Y186N176-F180 WeakPolarHBondContact O-CB 3.46Å; N176-F180 PolarHBondContact O-N 2.96Å; Q177-F180 PolarHBondContact O-N 2.8Å; L178-F180 VanDerWaalsContact C-N 3.34Å; L178-F180 PolarHBondContact O-N 2.92Å; F180-R184 PolarHBondContact O-N 3.26Å; F180-Y186 HydrophobicContact CE1-CE2 4.2Å
181I39.6Very low39.4Very low43 Ų4395.3 Ų95.322%0.22151%0.508CS..Hα-helixtrans-70.2-43.7177.8-69164.6000111Q177 L178 R184 N185 T191Q177-I181 WeakPolarHBondContact O-CB 3.46Å; Q177-I181 WeakPolarHBondContact O-CD1 3.09Å; Q177-I181 WeakPolarHBondContact O-CG1 3.34Å; Q177-I181 PolarHBondContact O-N 3.4Å; L178-I181 PolarHBondContact O-N 3.49Å; I181-R184 PolarHBondContact O-N 2.99Å; I181-N185 PolarHBondContact O-N 3.33Å; I181-T191 HydrophobicContact CG2-CG2 3.6Å
182E44.9Very low39.6Very low155 Ų15596 Ų9672%0.72451%0.513SS*.Hα-helixtrans-61-46.9172.2-91.9-173.1139.300111.7L178 R184 N185L178-E182 PolarHBondContact O-N 2.75Å; E182-R184 PolarHBondContact O-N 2.8Å; E182-R184 VanDerWaalsContact O-N 3.13Å; E182-N185 PolarHBondContact O-N 3.03Å
183H43.5Very low39.3Very low91 Ų9198.3 Ų98.342%0.42153%0.525SS..Hα-helixtrans-63.6-23.8-177.1-158.864.6000112.9A179 N510 R513A179-H183 WeakPolarHBondContact O-CB 3.46Å; A179-H183 PolarHBondContact O-N 2.76Å; H183-N510 PolarHBondContact NE2-ND2 2.95Å; H183-N510 VanDerWaalsContact NE2-ND2 3.13Å; H183-R513 VanDerWaalsContact O-CZ 3.29Å; H183-R513 PolarHBondContact O-NH1 2.92Å; H183-R513 PolarHBondContact O-NH2 2.8Å
184R38.4Very low39Very low129 Ų129100.4 Ų100.449%0.48754%0.543SS..Hα-helixtrans-101-0.6-177.7-73.6-85.4-176.2137.7-0.3114.8F180 I181 E182 Y186 R513F180-R184 PolarHBondContact O-N 3.26Å; I181-R184 PolarHBondContact O-N 2.99Å; E182-R184 PolarHBondContact O-N 2.8Å; E182-R184 VanDerWaalsContact O-N 3.13Å; R184-Y186 HydrophobicContact CB-CD2 3.47Å; R184-Y186 VanDerWaalsContact CB-CD2 3.47Å; R184-Y186 HydrophobicContact CB-CE1 4.48Å; R184-Y186 HydrophobicContact CB-CE2 3.24Å; R184-Y186 HydrophobicContact CB-CG 4.2Å; R184-Y186 HydrophobicContact CG-CD2 4.4Å; R184-Y186 HydrophobicContact CG-CE2 3.73Å; R184-Y186 PolarHBondContact O-N 2.9Å; R184-R513 PolarHBondContact O-NH2 2.8Å
185N41.7Very low38.8Very low119 Ų119103.2 Ų103.264%0.63655%0.553SS**THydrogen-bonded Turntrans51.539-176.5-91.68.2000112.4I181 E182 R513I181-N185 PolarHBondContact O-N 3.33Å; E182-N185 PolarHBondContact O-N 3.03Å; N185-R513 PolarHBondContact ND2-NH1 2.83Å; N185-R513 PolarHBondContact OD1-NH1 3.3Å
186Y36.1Very low38.4Very low100 Ų100104.3 Ų104.339%0.39256%0.562SS.*  trans-68147.7176-74.1-57000110.9F180 R184 S188 L190F180-Y186 HydrophobicContact CE1-CE2 4.2Å; R184-Y186 HydrophobicContact CB-CD2 3.47Å; R184-Y186 VanDerWaalsContact CB-CD2 3.47Å; R184-Y186 HydrophobicContact CB-CE1 4.48Å; R184-Y186 HydrophobicContact CB-CE2 3.24Å; R184-Y186 HydrophobicContact CB-CG 4.2Å; R184-Y186 HydrophobicContact CG-CD2 4.4Å; R184-Y186 HydrophobicContact CG-CE2 3.73Å; R184-Y186 PolarHBondContact O-N 2.9Å; Y186-S188 PolarHBondContact O-N 3.37Å; Y186-L190 HydrophobicContact CD1-CD1 4.41Å; Y186-L190 HydrophobicContact CG-CD1 4.42Å
187P37.9Very low38Very low74 Ų74109.2 Ų109.248%0.48158%0.583SS.*  trans-54.7138.3176.6-24.632.6000112C189 L190P187-C189 VanDerWaalsContact CB-SG 3.58Å; P187-C189 PolarHBondContact O-N 3.05Å; P187-L190 WeakPolarHBondContact O-CB 3.48Å; P187-L190 PolarHBondContact O-N 2.95Å
188S42.9Very low37.5Very low97 Ų97110.9 Ų110.968%0.67860%0.595SS**G310 helixtrans-60.6-13.8179.3460000114.4Y186 L190 T191Y186-S188 PolarHBondContact O-N 3.37Å; S188-L190 PolarHBondContact O-N 2.76Å; S188-T191 WeakPolarHBondContact CA-OG1 3.29Å; S188-T191 PolarHBondContact O-N 3.02Å; S188-T191 VanDerWaalsContact O-N 3.15Å; S188-T191 PolarHBondContact O-OG1 3.31Å
189C40.6Very low37Very low98 Ų98112.7 Ų112.766%0.66261%0.605SS**G310 helixtrans-67.6-18169.661.10000113.4P187P187-C189 VanDerWaalsContact CB-SG 3.58Å; P187-C189 PolarHBondContact O-N 3.05Å
190L33.3Very low36.5Very low117 Ų117118.6 Ų118.661%0.61362%0.624SS**G310 helixtrans-86.4-10.1172.6-64.7173.4000113.1Y186 P187 S188Y186-L190 HydrophobicContact CD1-CD1 4.41Å; Y186-L190 HydrophobicContact CG-CD1 4.42Å; P187-L190 WeakPolarHBondContact O-CB 3.48Å; P187-L190 PolarHBondContact O-N 2.95Å; S188-L190 PolarHBondContact O-N 2.76Å
191T40.6Very low36.2Very low71 Ų71122.1 Ų122.144%0.43664%0.639SS.*SBendtrans-90.3-817348.60000113.7I181 S188 I193I181-T191 HydrophobicContact CG2-CG2 3.6Å; S188-T191 WeakPolarHBondContact CA-OG1 3.29Å; S188-T191 PolarHBondContact O-N 3.02Å; S188-T191 VanDerWaalsContact O-N 3.15Å; S188-T191 PolarHBondContact O-OG1 3.31Å; T191-I193 PolarHBondContact O-N 2.75Å
192A35.3Very low35.8Very low71 Ų71127.9 Ų127.959%0.58767%0.671SS**  trans-79.1109.117900000110.1
193I33.7Very low35Very low151 Ų151126.3 Ų126.377%0.77468%0.676SS**PPolyproline II helixtrans-51.7130.5165.9-59.6170.7000107.5T191 K195T191-I193 PolarHBondContact O-N 2.75Å; I193-K195 PolarHBondContact O-N 3.49Å
194P31.2Very low34.4Very low112 Ų112128.6 Ų128.673%0.72770%0.696SS**PPolyproline II helixtrans-56.7116.9174.6-1727.8000108.1
195K33Very low33.8Very low188 Ų188127.3 Ų127.382%0.81771%0.708SS**PPolyproline II helixtrans-53.1126.5168.3-82.3-178.6177178.10106.8I193 Q197I193-K195 PolarHBondContact O-N 3.49Å; K195-Q197 PolarHBondContact O-N 3.48Å
196P31.6Very low33.3Very low116 Ų116128.8 Ų128.875%0.75372%0.72SS**  trans-58.2114.8174.322.7-29.5000107.1L198P196-L198 PolarHBondContact O-N 2.63Å
197Q30.5Very low33Very low180 Ų180132.1 Ų132.184%0.84174%0.739SS**  trans-62.4111.1164.9-84.1-171.9-25.300105.9K195 D199K195-Q197 PolarHBondContact O-N 3.48Å; Q197-D199 VanDerWaalsContact C-N 3.29Å; Q197-D199 PolarHBondContact O-N 3.29Å
198L27.5Very low32.4Very low153 Ų153136 Ų13680%0.80175%0.751SS**  trans-65.494.4169.7-132.2109.7000106.2P196 E200P196-L198 PolarHBondContact O-N 2.63Å; L198-E200 VanDerWaalsContact C-N 3.34Å; L198-E200 PolarHBondContact O-N 3.44Å
199D31.7Very low31.7Very low143 Ų143141.4 Ų141.477%0.76576%0.763SS**  trans-69.5100164.5-95.5-26.3000107.1Q197 K201Q197-D199 VanDerWaalsContact C-N 3.29Å; Q197-D199 PolarHBondContact O-N 3.29Å; D199-K201 PolarHBondContact O-N 2.96Å
200E31.3Very low31.2Very low172 Ų172143 Ų14380%0.80476%0.764SS**SBendtrans-59.674.5164.9-72-175.8152.900109.7L198L198-E200 VanDerWaalsContact C-N 3.34Å; L198-E200 PolarHBondContact O-N 3.44Å
201K34.6Very low31.1Very low184 Ų184146.4 Ų146.480%0.878%0.776SS**SBendtrans-178.574.2166.3-100151.7-170.7-178.50109D199D199-K201 PolarHBondContact O-N 2.96Å
202N31.9Very low30.5Very low165 Ų165148.3 Ų148.388%0.88279%0.792SS**  trans162.273.5147.6-81.4-21000109.1V204N202-V204 PolarHBondContact O-N 3.49Å
203S27.4Very low30.5Very low121 Ų121149.7 Ų149.785%0.84680%0.796SS**  trans-73.2106.9166.552.40000109.8
204V30.3Very low30.2Very low139 Ų139150.8 Ų150.884%0.84280%0.797SS**  trans-132.5111151.2-177.70000107.8N202N202-V204 PolarHBondContact O-N 3.49Å
205S27.3Very low30.1Very low103 Ų103150.4 Ų150.472%0.7280%0.797SS**  trans-55.2131.7179.1500000114
206V30.1Very low30Very low149 Ų149146.9 Ų146.990%0.90379%0.791SS**  trans-142.3131140.1-175.40000109.1
207Q29.8Very low29.9Very low170 Ų170149.6 Ų149.679%0.79479%0.791SS**  trans-61.1146.5-165-134119.3-24.800116.3
208E26Very low29.8Very low157 Ų157147.9 Ų147.973%0.73478%0.783SS**  trans-50.6151.8162.1-65.1165.5136.100113.3
209F29Very low29.9Very low209 Ų209147.3 Ų147.392%0.91778%0.78SS**  -153.7119.5126.3-100.4-74.7000110.2
210I28.5Very low30Very low133 Ų133145.6 Ų145.668%0.68278%0.779SS**  trans-82.9142.5168-62.2165.7000106.9
211E32.3Very low30Very low188 Ų188146 Ų14688%0.87978%0.78SS**  trans167.9124.2131.1-90.9170.8-175.200112.5
212S27.9Very low30.1Very low110 Ų110142.1 Ų142.177%0.76977%0.774SS**  trans-81.6178.8152.5-147.10000108.1
213P33.8Very low29.9Very low101 Ų101139.8 Ų139.866%0.65677%0.766SS**  cis-144.7-1738.837.9-13.7000116.1
214E28.7Very low30Very low174 Ų174139.7 Ų139.781%0.81376%0.76SS**  trans62.2111.1146.9-81.6176.9174.600123.4
215S29.6Very low30.1Very low104 Ų104140 Ų14073%0.72775%0.753SS**  94.9133.8117.784.10000121.8
216V29.2Very low30.2Very low113 Ų113145.2 Ų145.269%0.68576%0.757SS**  trans86109143.1-176.90000119.6
217K30Very low30.5Very low173 Ų173143.2 Ų143.275%0.75275%0.749SS**  trans54.7144.6134.8-64.8-179.7-173.9176.20117.5
218Q29.1Very low30.7Very low145 Ų145144.4 Ų144.468%0.67876%0.755SS**  cis178155.319.1-124175.9-25.800105.9
219I29.8Very low31.2Very low141 Ų141141.3 Ų141.372%0.72375%0.748SS**  trans70.7129.8146.5-58.6161.4000114.3
220S34.1Very low31.6Very low107 Ų107140 Ų14075%0.74875%0.745SS**  cis-170.6146.415.631.90000109
221E29.7Very low31.6Very low179 Ų179138.6 Ų138.684%0.83675%0.747SS**  trans-59.2-172.1159.7-76.3-172.3155.700113.8
222P36.8Very low31.5Very low104 Ų104134.3 Ų134.368%0.67574%0.743SS**  cis-133.8-161.7-4834-15000111.3
223T28.9Very low31.7Very low115 Ų115134.1 Ų134.171%0.70674%0.742SS**  trans117.9103.1143.4-34.40000117.5
224T29.7Very low31.8Very low119 Ų119134 Ų13473%0.7374%0.743SS**  59125.7126.7-35.50000122.1
225E32.4Very low32.1Very low147 Ų147133 Ų13369%0.68774%0.742SS**  161.2120.7117.1-89-162.3-17200110.7
226R28.9Very low32.3Very low212 Ų212136.1 Ų136.180%0.874%0.743SS**  80.4121.5109.1-156.1173.3-170.8173.61.2111.3
227S37.5Very low32.7Very low107 Ų107138.4 Ų138.475%0.74875%0.745SS**  -177.5129.152.50.30000110.3
228Q31.9Very low32.9Very low194 Ų194137.9 Ų137.991%0.90775%0.746SS**  26.9163.7127.2-93.7-158-19.200124.7
229P38.5Very low33Very low92 Ų92136.9 Ų136.960%0.59775%0.75SS**  -114.1174.9-126.444-33.8000114.7
230H35.4Very low33.1Very low183 Ų183142 Ų14285%0.84776%0.76SS**  trans-169.2114149.2-87.6-53.6000114.5
231S30.2Very low32.9Very low103 Ų103141.7 Ų141.772%0.7276%0.758SS**  trans37.9125.3130.944.60000125.7
232A29.8Very low33.1Very low97 Ų97140.1 Ų140.180%0.80276%0.761SS**  81.4143.511600000124
233S32.9Very low32.7Very low107 Ų107144.9 Ų144.975%0.74877%0.771SS**  trans99.2139.3150.2-178.40000117.7
234S34.1Very low33Very low97 Ų97145.3 Ų145.368%0.67878%0.778SS**  cis177.4175.8-12.8-75.10000107
235I36.1Very low33.1Very low155 Ų155145 Ų14580%0.79578%0.781SS**  trans104.9131.4154.1-55.3166.6000114.7
236K33.8Very low33.2Very low168 Ų168148.5 Ų148.573%0.7379%0.794SS**  cis177.4168.6-22.5-128.6178.6-173.5178.60108.6
237H37Very low33.2Very low161 Ų161149.7 Ų149.775%0.74580%0.799SS**  trans111.191.1161.5-61.4-67.4000115.8
238Q34.7Very low33Very low162 Ų162153.1 Ų153.176%0.75780%0.8SS**  67100.772.5-82-169.9-15.300115.6
239T30Very low33Very low124 Ų124151.7 Ų151.776%0.76179%0.793SS**  76.6123.685.746.70000118.6
240R32.6Very low32.8Very low248 Ų248152.5 Ų152.594%0.93680%0.799SS**  -177.2140.9117.9-110.6178.2176176.1-0.9114.8
241S29.4Very low32.7Very low101 Ų101151.6 Ų151.671%0.70680%0.798SS**  trans-85.8161.217262.60000113.7
242T34.5Very low32.6Very low146 Ų146153.8 Ų153.890%0.89680%0.802SS**  -174.9151.312526.90000114.1
243K29.2Very low32.8Very low205 Ų205160.9 Ų160.989%0.89181%0.808SS**  trans-69.8156.5-175.9-60.4166.5174.7174.80114.7
244S34.7Very low32.6Very low123 Ų123163.7 Ų163.786%0.8681%0.81SS**  -173.7139.7120.4600000114
245S32.2Very low32.3Very low114 Ų114166.7 Ų166.780%0.79781%0.813SS**  trans-75154.1174.9-55.50000113.5
246K34.8Very low32.1Very low220 Ų220168.7 Ų168.796%0.95782%0.815SS**  -162.8152129.1-108.6166.8-172.6177.10112.7
247R28.7Very low31.8Very low236 Ų236169.3 Ų169.389%0.89182%0.821SS**  trans-112.3165.9-157.2-176.8-175.9-173-176.33.4109.9
248K32.5Very low31.6Very low179 Ų179170.6 Ų170.678%0.77882%0.824SS**  trans109.2136.8163.6-65-179.1177.5-174.60112.9
249Q32.1Very low31.3Very low164 Ų164169.1 Ų169.177%0.76683%0.827SS**  cis-168.3162.3-2.2-114177.5-23.200106.9
250P35.1Very low31.5Very low110 Ų110170 Ų17071%0.71483%0.832SS**  trans-88.6159.3179.736.9-30.8000111.4
251I32.9Very low31.3Very low163 Ų163166.7 Ų166.784%0.83683%0.833SS**  trans-160.8124.5155.6-91.3135.5000109.7
252N28.2Very low31.5Very low150 Ų150165.3 Ų165.380%0.80284%0.835SS**  trans-52.7153.9163.6-76.9-20.2000112.8
253R33.8Very low31.4Very low246 Ų246169.2 Ų169.293%0.92883%0.833SS**  trans-166.2123.9131.9-106.2162.8-168.3-1703.4112.1
254E27.7Very low31.6Very low166 Ų166165.2 Ų165.278%0.77682%0.821SS**  trans-64.6172170.7-64.8162.6135.400113.3
255H29.2Very low31.6Very low160 Ų160167.2 Ų167.274%0.74182%0.823SS**  trans78.2109.4156.9-67.4-65.8000118.5
256K31.9Very low31.7Very low196 Ų196169.3 Ų169.385%0.85283%0.825SS**  -175.3122.995.8-101.8170.7179.9170.80112.6
257E27.3Very low31.8Very low181 Ų181168.5 Ų168.585%0.84682%0.821SS**  trans-48.5140148.1-65167.5135.700110.5
258K32Very low32.1Very low188 Ų188167 Ų16782%0.81782%0.821SS**  trans-173.8108139-104.8168.9-175.2-169.70111.1
259T28.4Very low32.1Very low132 Ų132163.6 Ų163.681%0.8183%0.826SS**  trans-8.9129.114348.50000117.1
260T34.1Very low32Very low142 Ų142165.1 Ų165.187%0.87183%0.833SS**  trans-139.9103.5151.535.30000110.4
261N29Very low31.9Very low178 Ų178169.4 Ų169.495%0.95284%0.841SS**  trans-68.8141.7157-91.5-26000109.8
262G33.2Very low31.7Very low73 Ų73169.9 Ų169.975%0.75384%0.842SS**  trans17083.9170.400000110.3
263R31.7Very low32Very low228 Ų228170.4 Ų170.486%0.8684%0.844SS**  87.7114.778.8-167.4171-163.3178.15.8113.2
264N33.3Very low31.8Very low120 Ų120162.7 Ų162.764%0.64283%0.833SS**  trans79.7117.5152.9-65.7-3.4000120.6
265N35.7Very low31.8Very low166 Ų166161.6 Ų161.689%0.88884%0.838SS**  -162.7124104.2-91.8-22.4000113.2
266N34.2Very low32Very low157 Ų157158.1 Ų158.184%0.8484%0.837SS**  trans-82.3147.3174.9-80.4-23.2000112.5
267K36.8Very low32Very low204 Ų204157.3 Ų157.389%0.88784%0.836SS**  trans-166.298.5142.8-104.2173.8-176.6178.20107.3
268K34.2Very low32Very low205 Ų205154.6 Ų154.689%0.89183%0.832SS**  85.9105.375.9-165-177.5-165.7-177.10112.9
269A33.4Very low32.1Very low106 Ų106152.8 Ų152.888%0.87683%0.83SS**  trans-175.596136.700000111.5
270E30.3Very low32.3Very low196 Ų196152.9 Ų152.992%0.91683%0.825SS**  trans-99.2142.8155.7-82.1178.2142.400108.9
271K33.1Very low32.1Very low201 Ų201154 Ų15487%0.87482%0.82SS**  trans-174.5106.5147.1-109.7-179.8176.8-173.60107.5
272M29.2Very low32.1Very low173 Ų173152.4 Ų152.485%0.85281%0.811SS**  45.4109.384.7-88.2-174.2157.800114.1
273N33.3Very low32.1Very low161 Ų161154.5 Ų154.586%0.86181%0.814SS**  178.1143.3110.8-87-12.7000113.6
274A29.4Very low32Very low83 Ų83150.9 Ų150.969%0.68681%0.812SS**  trans-84.9158.9173.900000112.6
275T27.3Very low32Very low143 Ų143154.3 Ų154.388%0.87782%0.821SS**  trans49.4120.6146.948.30000121.1
276A34.1Very low31.7Very low87 Ų87153.5 Ų153.572%0.71982%0.817SS**  trans-159.5109.314700000107.4
277E32.5Very low31.7Very low180 Ų180152.9 Ų152.984%0.84181%0.814SS**  73.210392.8-73.5-179.6166.100113.2
278T27.6Very low31.3Very low124 Ų124149.5 Ų149.576%0.76181%0.805SS**  65.9153.891.624.20000117
279I34.1Very low31.3Very low149 Ų149145.9 Ų145.976%0.76480%0.796SS**  trans96.5127.4166.8-54.2172.6000113
280D32.5Very low31.1Very low135 Ų135149 Ų14972%0.72279%0.789SS**  cis-161.4137.90.8-93.4-17.7000105.3
281E28.6Very low31.2Very low164 Ų164143.9 Ų143.977%0.76678%0.775SS**  55.6128.182.3-105.2-173.4-15700117.5
282L30.4Very low31.2Very low145 Ų145142.4 Ų142.476%0.75977%0.769SS**  trans83.8111148.9-60.5158.1000120.2
283S32.2Very low31.3Very low117 Ų117141.7 Ų141.782%0.81876%0.761SS**  143.5138.795.2620000116.3
284N29.7Very low31.2Very low153 Ų153141.4 Ų141.482%0.81875%0.752SS**  trans-58.3151.1173.1-64.2-42.9000115.2
285K33Very low31.3Very low191 Ų191145 Ų14583%0.8375%0.752SS**  166.2115.2127.2-95.1166.2176.91740109.5
286D29.4Very low31.5Very low149 Ų149144.8 Ų144.880%0.79775%0.746SS**  57.4138.980.1-92.3-21.8000116.5
287N35Very low31.5Very low144 Ų144149.6 Ų149.677%0.7775%0.751SS**  trans106.8102.2171.2-56-29.3000113.3
288N29Very low31.4Very low133 Ų133145.5 Ų145.571%0.71174%0.742SS**  cis54.3104.348.9-147.914.9000113
289D33.7Very low31.7Very low129 Ų129145.6 Ų145.669%0.6974%0.738SS**  trans165.2113.4134.1-92.8-31.6000109.8
290K29.7Very low32.2Very low171 Ų171144.8 Ų144.874%0.74374%0.735SS**  48.2117.291.8-71.6-179.7179.6164.10112.5
291S32.1Very low32.5Very low89 Ų89148.2 Ų148.262%0.62274%0.743SS**  148.314697.766.80000114.6
292K31.5Very low33.1Very low171 Ų171148.8 Ų148.874%0.74374%0.744SS**  trans70.1129.2136.2-75.1161.7-164.7166.70115.4
293K31.8Very low33.8Very low158 Ų158148 Ų14869%0.68774%0.736SS**  cis171.6142.543.4-117.3162.6-173.8172.10108.6
294K31.7Very low34.2Very low154 Ų154150 Ų15067%0.6773%0.732SS**  trans73.2115.3131.5-76.8175.8176.6-178.60121.2
295K31.7Very low34.9Very low158 Ų158148.5 Ų148.569%0.68772%0.723SS**  109.3118107.2-89.9-178.4175.8-171.10117.4
296N32Very low35.4Very low139 Ų139146 Ų14674%0.74371%0.714SS**  trans69.6137.8130.7-67.90.3000117
297K32.8Very low36.4Very low188 Ų188143.9 Ų143.982%0.81770%0.703SS**  cis-174.5149.2-3.4-160.6174.7-173.9-178.80104.4
298S31Very low36.9Very low94 Ų94142.2 Ų142.266%0.65769%0.694SS**  trans61.2105.816169.30000118.5
299N35Very low37.6Very low127 Ų127140.4 Ų140.468%0.67968%0.683SS**  173.6145.293-95.6-19.1000111.6
300N42.5Very low38.3Very low131 Ų131139.6 Ų139.670%0.70168%0.675SS**  trans80.4103.1155.3-61.3-16.1000118.4K302N300-K302 PolarHBondContact O-N 3.13Å
301K40.1Very low39.3Very low207 Ų207134.7 Ų134.790%0.966%0.659SS**THydrogen-bonded Turntrans-4431165.3-98.1176.6170.1179.10117.6
302K41Very low40Very low177 Ų177135 Ų13577%0.7765%0.654SS**THydrogen-bonded Turntrans-120-14176.7-123.2-179.7178.2-173.30113.9N300N300-K302 PolarHBondContact O-N 3.13Å
303Q45Very low40.7Very low129 Ų129131.3 Ų131.360%0.60364%0.642SS**Hα-helixtrans-93-14.3-177.5-77.9178.5-21.400115.2I305 L307Q303-I305 VanDerWaalsContact C-N 3.32Å; Q303-I305 PolarHBondContact O-N 3.45Å; Q303-L307 PolarHBondContact O-N 3.11Å
304E40.7Very low41.5Very low159 Ų159129.7 Ų129.774%0.74364%0.635SS**Hα-helixtrans-72.1-26.3177.1-109.6170.8172.500112.7D308E304-D308 PolarHBondContact O-N 2.95Å
305I45.2Very low42.2Very low121 Ų121126.9 Ų126.962%0.62163%0.627SS**Hα-helixtrans-82.3-31.4177.4-60.4172.9000111.2Q303 I309Q303-I305 VanDerWaalsContact C-N 3.32Å; Q303-I305 PolarHBondContact O-N 3.45Å; I305-I309 HydrophobicContact CG2-CD1 3.9Å; I305-I309 WeakPolarHBondContact O-CD1 3.31Å; I305-I309 WeakPolarHBondContact O-CG1 3.25Å; I305-I309 PolarHBondContact O-N 2.78Å
306E42.7Very low42.9Very low137 Ų137124.8 Ų124.864%0.6462%0.623SS**Hα-helixtrans-74.4-34.9177.3-84.7176.216100112.6I309 E310E306-I309 PolarHBondContact O-N 2.89Å; E306-E310 WeakPolarHBondContact O-CB 3.35Å; E306-E310 PolarHBondContact O-N 3.01Å
307L49.3Very low43.6Very low106 Ų106122.6 Ų122.656%0.55561%0.61SS**Hα-helixtrans-72.3-36176.3-100.1136.5000112.9Q303 I309 E310 T311Q303-L307 PolarHBondContact O-N 3.11Å; L307-I309 VanDerWaalsContact C-N 3.34Å; L307-E310 PolarHBondContact O-N 2.88Å; L307-T311 WeakPolarHBondContact O-CB 3.44Å; L307-T311 PolarHBondContact O-N 3.41Å; L307-T311 PolarHBondContact O-OG1 2.87Å
308D45.6Very low44.3Very low109 Ų109118.3 Ų118.358%0.58360%0.595SS**Hα-helixtrans-69.1-33.2174-87.1-7.2000111.9E304 N312E304-D308 PolarHBondContact O-N 2.95Å; D308-N312 VanDerWaalsContact O-CB 3.26Å; D308-N312 WeakPolarHBondContact O-CB 3.33Å; D308-N312 VanDerWaalsContact O-CG 3.25Å; D308-N312 PolarHBondContact O-N 2.81Å; D308-N312 PolarHBondContact O-ND2 3.13Å
309I45.3Very low45Very low94 Ų94119.4 Ų119.448%0.48259%0.594SS.*Hα-helixtrans-71.4-39.6174.8-67.1167.6000110.9I305 E306 L307 L313I305-I309 HydrophobicContact CG2-CD1 3.9Å; I305-I309 WeakPolarHBondContact O-CD1 3.31Å; I305-I309 WeakPolarHBondContact O-CG1 3.25Å; I305-I309 PolarHBondContact O-N 2.78Å; E306-I309 PolarHBondContact O-N 2.89Å; L307-I309 VanDerWaalsContact C-N 3.34Å; I309-L313 HydrophobicContact CG2-CD1 3.78Å; I309-L313 HydrophobicContact CG2-CG 4.5Å; I309-L313 VanDerWaalsContact O-CB 3.28Å; I309-L313 WeakPolarHBondContact O-CB 3.29Å; I309-L313 WeakPolarHBondContact O-CG 3.4Å; I309-L313 PolarHBondContact O-N 2.99Å
310E47.9Very low45.5Very low113 Ų113119.5 Ų119.553%0.52859%0.59SS.*Hα-helixtrans-73.9-30-179.3-154.9178.3-167.600112.8E306 L307 K314E306-E310 WeakPolarHBondContact O-CB 3.35Å; E306-E310 PolarHBondContact O-N 3.01Å; L307-E310 PolarHBondContact O-N 2.88Å; E310-K314 WeakPolarHBondContact O-CG 3.4Å; E310-K314 PolarHBondContact O-N 2.77Å
311T50.5Low45.9Very low68 Ų68116.9 Ų116.942%0.41758%0.579SS.*Hα-helixtrans-75.8-42.5174.1-370000110.9L307 L313 K314 D315L307-T311 WeakPolarHBondContact O-CB 3.44Å; L307-T311 PolarHBondContact O-N 3.41Å; L307-T311 PolarHBondContact O-OG1 2.87Å; T311-L313 VanDerWaalsContact C-N 3.33Å; T311-L313 PolarHBondContact O-N 2.83Å; T311-K314 PolarHBondContact O-N 3.18Å; T311-D315 PolarHBondContact O-N 2.7Å
312N46.3Very low46.4Very low95 Ų95111.3 Ų111.351%0.50856%0.559SS.*Hα-helixtrans-67.3-30.7174.3-74.2-47.3000112.9D308 L316D308-N312 VanDerWaalsContact O-CB 3.26Å; D308-N312 WeakPolarHBondContact O-CB 3.33Å; D308-N312 VanDerWaalsContact O-CG 3.25Å; D308-N312 PolarHBondContact O-N 2.81Å; D308-N312 PolarHBondContact O-ND2 3.13Å; N312-L316 WeakPolarHBondContact O-CB 3.43Å; N312-L316 VanDerWaalsContact O-CD1 3.29Å; N312-L316 WeakPolarHBondContact O-CD1 3.43Å; N312-L316 PolarHBondContact O-N 3.31Å
313L46.7Very low46.7Very low93 Ų93108.2 Ų108.249%0.48755%0.55SS.*Hα-helixtrans-70.6-34.4172.4-86163.8000112.3I309 T311 I317I309-L313 HydrophobicContact CG2-CD1 3.78Å; I309-L313 HydrophobicContact CG2-CG 4.5Å; I309-L313 VanDerWaalsContact O-CB 3.28Å; I309-L313 WeakPolarHBondContact O-CB 3.29Å; I309-L313 WeakPolarHBondContact O-CG 3.4Å; I309-L313 PolarHBondContact O-N 2.99Å; T311-L313 VanDerWaalsContact C-N 3.33Å; T311-L313 PolarHBondContact O-N 2.83Å; L313-I317 WeakPolarHBondContact O-CB 3.3Å; L313-I317 VanDerWaalsContact O-CD1 3.25Å; L313-I317 WeakPolarHBondContact O-CD1 3.41Å; L313-I317 WeakPolarHBondContact O-CG1 3.36Å; L313-I317 PolarHBondContact O-N 2.78Å
314K49.3Very low47Very low124 Ų124106 Ų10654%0.53955%0.545SS..Hα-helixtrans-71.5-37.7175.4-78.2176.3-178.6167.70112.2E310 T311 I317 I318E310-K314 WeakPolarHBondContact O-CG 3.4Å; E310-K314 PolarHBondContact O-N 2.77Å; T311-K314 PolarHBondContact O-N 3.18Å; K314-I317 PolarHBondContact O-N 2.67Å; K314-I318 WeakPolarHBondContact O-CD1 3.1Å; K314-I318 VanDerWaalsContact O-CG1 3.23Å; K314-I318 WeakPolarHBondContact O-CG1 3.48Å; K314-I318 PolarHBondContact O-N 3.32Å
315D45.9Very low47.6Very low96 Ų96102.5 Ų102.551%0.51353%0.532SS..Hα-helixtrans-70.1-35.2174.5-71.5-17.3000111.7T311 I318 D319T311-D315 PolarHBondContact O-N 2.7Å; D315-I318 PolarHBondContact O-N 2.98Å; D315-D319 PolarHBondContact O-N 3.34Å; D315-D319 VanDerWaalsContact O-N 3.12Å
316L45.2Very low48Very low113 Ų113101.5 Ų101.559%0.59253%0.527SS*.Hα-helixtrans-66.2-36.1170.9-105.7100000113.2N312 E320N312-L316 WeakPolarHBondContact O-CB 3.43Å; N312-L316 VanDerWaalsContact O-CD1 3.29Å; N312-L316 WeakPolarHBondContact O-CD1 3.43Å; N312-L316 PolarHBondContact O-N 3.31Å; L316-E320 PolarHBondContact O-N 3.26Å
317I47.4Very low48.4Very low93 Ų9399.9 Ų99.948%0.47752%0.523SS..Hα-helixtrans-73.9-34179.2-68.8162.8000110.8L313 K314 E320 T321L313-I317 WeakPolarHBondContact O-CB 3.3Å; L313-I317 VanDerWaalsContact O-CD1 3.25Å; L313-I317 WeakPolarHBondContact O-CD1 3.41Å; L313-I317 WeakPolarHBondContact O-CG1 3.36Å; L313-I317 PolarHBondContact O-N 2.78Å; K314-I317 PolarHBondContact O-N 2.67Å; I317-E320 PolarHBondContact O-N 2.88Å; I317-T321 PolarHBondContact O-N 2.92Å; I317-T321 PolarHBondContact O-OG1 3.32Å
318I48.1Very low48.6Very low99 Ų99101.2 Ų101.251%0.50852%0.524SS..Hα-helixtrans-66.8-41.9174.5-66.1163000110.1K314 D315 T321 D322K314-I318 WeakPolarHBondContact O-CD1 3.1Å; K314-I318 VanDerWaalsContact O-CG1 3.23Å; K314-I318 WeakPolarHBondContact O-CG1 3.48Å; K314-I318 PolarHBondContact O-N 3.32Å; D315-I318 PolarHBondContact O-N 2.98Å; I318-T321 PolarHBondContact O-N 3.13Å; I318-D322 PolarHBondContact O-N 2.87Å
319D45.8Very low49.5Very low116 Ų116102.1 Ų102.162%0.6252%0.523SS*.Hα-helixtrans-64.9-38.2174.8-111.1-9.7000112.2D315 T321 L323D315-D319 PolarHBondContact O-N 3.34Å; D315-D319 VanDerWaalsContact O-N 3.12Å; D319-T321 VanDerWaalsContact C-N 3.33Å; D319-T321 PolarHBondContact O-N 3.29Å; D319-L323 VanDerWaalsContact O-CB 3.25Å; D319-L323 WeakPolarHBondContact O-CB 2.84Å; D319-L323 PolarHBondContact O-N 3.28Å
320E44.3Very low50Low130 Ų130104 Ų10461%0.60753%0.528SS*.Hα-helixtrans-65.7-34172.7-84.9-169.1158.300112.6L316 I317 L323 V324L316-E320 PolarHBondContact O-N 3.26Å; I317-E320 PolarHBondContact O-N 2.88Å; E320-L323 PolarHBondContact O-N 2.87Å; E320-V324 WeakPolarHBondContact O-CB 2.73Å; E320-V324 WeakPolarHBondContact O-CG2 3.36Å; E320-V324 PolarHBondContact O-N 3.18Å
321T50.7Low50.1Low76 Ų76102.1 Ų102.147%0.46653%0.527SS..Hα-helixtrans-72-41.7179.3-39.30000111.1I317 I318 D319 L323 V324 D325I317-T321 PolarHBondContact O-N 2.92Å; I317-T321 PolarHBondContact O-OG1 3.32Å; I318-T321 PolarHBondContact O-N 3.13Å; D319-T321 VanDerWaalsContact C-N 3.33Å; D319-T321 PolarHBondContact O-N 3.29Å; T321-L323 VanDerWaalsContact C-N 3.34Å; T321-V324 PolarHBondContact O-N 3.28Å; T321-D325 WeakPolarHBondContact O-CB 3.11Å; T321-D325 PolarHBondContact O-N 3.37Å
322D51.3Low50.7Low90 Ų90104.7 Ų104.748%0.48153%0.534SS..Hα-helixtrans-68.5-31.8173-85.2-21.9000112.1I318 N326I318-D322 PolarHBondContact O-N 2.87Å; D322-N326 WeakPolarHBondContact O-CB 3.1Å; D322-N326 VanDerWaalsContact O-CG 3.26Å; D322-N326 PolarHBondContact O-N 3.3Å; D322-N326 PolarHBondContact O-ND2 2.91Å
323L47.9Very low51.2Low111 Ų111106 Ų10658%0.58154%0.537SS*.Hα-helixtrans-70.1-39.7173.6-147.1104.6000111.5D319 E320 T321 L327D319-L323 VanDerWaalsContact O-CB 3.25Å; D319-L323 WeakPolarHBondContact O-CB 2.84Å; D319-L323 PolarHBondContact O-N 3.28Å; E320-L323 PolarHBondContact O-N 2.87Å; T321-L323 VanDerWaalsContact C-N 3.34Å; L323-L327 HydrophobicContact CD2-CD1 4.11Å; L323-L327 VanDerWaalsContact O-CB 3.28Å; L323-L327 WeakPolarHBondContact O-CB 3.09Å; L323-L327 WeakPolarHBondContact O-CD1 3.09Å; L323-L327 VanDerWaalsContact O-CG 3.28Å; L323-L327 WeakPolarHBondContact O-CG 3.06Å; L323-L327 PolarHBondContact O-N 3.08Å
324V51.4Low51.4Low82 Ų82106.3 Ų106.350%0.49754%0.54SS..Hα-helixtrans-67.3-43.4174.9170.60000110.5E320 T321 L327 F328E320-V324 WeakPolarHBondContact O-CB 2.73Å; E320-V324 WeakPolarHBondContact O-CG2 3.36Å; E320-V324 PolarHBondContact O-N 3.18Å; T321-V324 PolarHBondContact O-N 3.28Å; V324-L327 CarbonylContact O-C 3.4Å; V324-L327 PolarHBondContact O-N 3.44Å; V324-F328 WeakPolarHBondContact O-CB 3.12Å; V324-F328 PolarHBondContact O-N 3.26Å
325D53.4Low51.8Low87 Ų87104.7 Ų104.747%0.46553%0.534SS..Hα-helixtrans-65.8-38.3175.5-93.7-2000112T321 F328 K329T321-D325 WeakPolarHBondContact O-CB 3.11Å; T321-D325 PolarHBondContact O-N 3.37Å; D325-F328 PolarHBondContact O-N 3.13Å; D325-K329 WeakPolarHBondContact O-CB 2.74Å; D325-K329 WeakPolarHBondContact O-CG 3.35Å; D325-K329 PolarHBondContact O-N 3.41Å
326N53.8Low52.4Low99 Ų99106.7 Ų106.753%0.52954%0.54SS..Hα-helixtrans-67.5-38.9172.4-80.2-44.4000112D322 F328 K330D322-N326 WeakPolarHBondContact O-CB 3.1Å; D322-N326 VanDerWaalsContact O-CG 3.26Å; D322-N326 PolarHBondContact O-N 3.3Å; D322-N326 PolarHBondContact O-ND2 2.91Å; N326-F328 VanDerWaalsContact C-N 3.34Å; N326-K330 WeakPolarHBondContact O-CB 2.92Å; N326-K330 PolarHBondContact O-N 2.84Å
327L50.7Low52.6Low104 Ų104105.8 Ų105.855%0.54554%0.535SS..Hα-helixtrans-65.2-37.3172.4-82161.6000111.6L323 V324 K330 S331L323-L327 HydrophobicContact CD2-CD1 4.11Å; L323-L327 VanDerWaalsContact O-CB 3.28Å; L323-L327 WeakPolarHBondContact O-CB 3.09Å; L323-L327 WeakPolarHBondContact O-CD1 3.09Å; L323-L327 VanDerWaalsContact O-CG 3.28Å; L323-L327 WeakPolarHBondContact O-CG 3.06Å; L323-L327 PolarHBondContact O-N 3.08Å; V324-L327 CarbonylContact O-C 3.4Å; V324-L327 PolarHBondContact O-N 3.44Å; L327-K330 PolarHBondContact O-N 3.34Å; L327-S331 WeakPolarHBondContact O-CB 3.48Å; L327-S331 PolarHBondContact O-N 3.15Å
328F53.5Low52.4Low133 Ų133108.5 Ų108.558%0.58354%0.539SS*.Hα-helixtrans-69-43.6176.5-134.3-88.7000111.4V324 D325 N326 S331 Q332V324-F328 WeakPolarHBondContact O-CB 3.12Å; V324-F328 PolarHBondContact O-N 3.26Å; D325-F328 PolarHBondContact O-N 3.13Å; N326-F328 VanDerWaalsContact C-N 3.34Å; F328-S331 WeakPolarHBondContact O-CB 3.15Å; F328-S331 PolarHBondContact O-N 3.41Å; F328-Q332 PolarHBondContact O-N 3.01Å
329K64.8Low52.8Low129 Ų129112 Ų11256%0.56155%0.546SS*.Hα-helixtrans-62.6-41.1172.5-77.4175.2-178.3168.80112D325 Q332 Q333D325-K329 WeakPolarHBondContact O-CB 2.74Å; D325-K329 WeakPolarHBondContact O-CG 3.35Å; D325-K329 PolarHBondContact O-N 3.41Å; K329-Q332 PolarHBondContact O-N 3.35Å; K329-Q333 WeakPolarHBondContact O-CB 3.39Å; K329-Q333 PolarHBondContact O-N 2.89Å
330K54.7Low53Low134 Ų134111.3 Ų111.358%0.58354%0.539SS*.Hα-helixtrans-70.1-34177.3-154.2173-168.61750111.9N326 L327 N334N326-K330 WeakPolarHBondContact O-CB 2.92Å; N326-K330 PolarHBondContact O-N 2.84Å; L327-K330 PolarHBondContact O-N 3.34Å; K330-N334 WeakPolarHBondContact O-CB 3.43Å; K330-N334 PolarHBondContact O-N 3.3Å; K330-N334 PolarHBondContact O-ND2 3.14Å
331S50.7Low52.7Low72 Ų72109.7 Ų109.750%0.50353%0.534SS..Hα-helixtrans-65.4-46.2170.2-177.50000111.4L327 F328 N334 E335L327-S331 WeakPolarHBondContact O-CB 3.48Å; L327-S331 PolarHBondContact O-N 3.15Å; F328-S331 WeakPolarHBondContact O-CB 3.15Å; F328-S331 PolarHBondContact O-N 3.41Å; S331-N334 PolarHBondContact O-N 3.02Å; S331-E335 WeakPolarHBondContact O-CB 3.26Å; S331-E335 PolarHBondContact O-N 3.29Å
332Q62.3Low52.4Low122 Ų122109.9 Ų109.957%0.5753%0.532SS*.Hα-helixtrans-61.5-44.7174-83.5-174-17.300112.4F328 K329 E335 E336F328-Q332 PolarHBondContact O-N 3.01Å; K329-Q332 PolarHBondContact O-N 3.35Å; Q332-E335 PolarHBondContact O-N 3.12Å; Q332-E336 WeakPolarHBondContact O-CB 3.17Å; Q332-E336 PolarHBondContact O-N 3.44Å
333Q57.4Low51.9Low123 Ų123110.5 Ų110.558%0.57553%0.53SS*.Hα-helixtrans-61.1-43.5173.9-87.7-175.3-2300112.2K329 E335 E336 I337K329-Q333 WeakPolarHBondContact O-CB 3.39Å; K329-Q333 PolarHBondContact O-N 2.89Å; Q333-E335 VanDerWaalsContact C-N 3.29Å; Q333-E335 PolarHBondContact O-N 2.87Å; Q333-E336 PolarHBondContact O-N 2.94Å; Q333-I337 WeakPolarHBondContact O-CB 3.37Å; Q333-I337 WeakPolarHBondContact O-CG1 3.34Å; Q333-I337 PolarHBondContact O-N 3.32Å
334N51.6Low51.3Low100 Ų100108.8 Ų108.854%0.53552%0.521SS..Hα-helixtrans-63.7-37.1176.1-77.7-21.9000111.7K330 S331 R338K330-N334 WeakPolarHBondContact O-CB 3.43Å; K330-N334 PolarHBondContact O-N 3.3Å; K330-N334 PolarHBondContact O-ND2 3.14Å; S331-N334 PolarHBondContact O-N 3.02Å; N334-R338 WeakPolarHBondContact O-CB 2.93Å; N334-R338 PolarHBondContact O-N 2.93Å
335E56.5Low50.4Low89 Ų89110.3 Ų110.342%0.41653%0.526SS..Hα-helixtrans-71.4-34.5176.7-162.361.3-159.200111.6S331 Q332 Q333 R338 R339S331-E335 WeakPolarHBondContact O-CB 3.26Å; S331-E335 PolarHBondContact O-N 3.29Å; Q332-E335 PolarHBondContact O-N 3.12Å; Q333-E335 VanDerWaalsContact C-N 3.29Å; Q333-E335 PolarHBondContact O-N 2.87Å; E335-R338 PolarHBondContact O-N 3.36Å; E335-R339 WeakPolarHBondContact O-CB 3.4Å; E335-R339 VanDerWaalsContact O-CG 3.25Å; E335-R339 WeakPolarHBondContact O-CG 3.47Å; E335-R339 PolarHBondContact O-N 3.36Å
336E58.8Low49.4Very low138 Ų138111.7 Ų111.765%0.64553%0.533SS*.Hα-helixtrans-70.7-42.2173.8-164.7163.5-15300111.7Q332 Q333 R338 R339 Q340Q332-E336 WeakPolarHBondContact O-CB 3.17Å; Q332-E336 PolarHBondContact O-N 3.44Å; Q333-E336 PolarHBondContact O-N 2.94Å; E336-R338 VanDerWaalsContact C-N 3.33Å; E336-R338 PolarHBondContact O-N 3.03Å; E336-R339 PolarHBondContact O-N 2.89Å; E336-Q340 WeakPolarHBondContact O-CB 2.91Å; E336-Q340 PolarHBondContact O-N 3.15Å
337I50.6Low48.4Very low94 Ų94112.8 Ų112.848%0.48254%0.535SS..Hα-helixtrans-61.3-42.3169.8-68.1163.9000110.3Q333 Q340 L341Q333-I337 WeakPolarHBondContact O-CB 3.37Å; Q333-I337 WeakPolarHBondContact O-CG1 3.34Å; Q333-I337 PolarHBondContact O-N 3.32Å; I337-Q340 PolarHBondContact O-N 2.88Å; I337-L341 HydrophobicContact CG2-CD1 3.89Å; I337-L341 HydrophobicContact CG2-CG 4.36Å; I337-L341 WeakPolarHBondContact O-CB 3.4Å; I337-L341 WeakPolarHBondContact O-CG 3.21Å; I337-L341 PolarHBondContact O-N 2.89Å
338R42.6Very low47.7Very low151 Ų151112.7 Ų112.757%0.5754%0.539SS*.Hα-helixtrans-64.1-41.2176.3-176.3-176174.4136.41.5111.2N334 E335 E336 L342N334-R338 WeakPolarHBondContact O-CB 2.93Å; N334-R338 PolarHBondContact O-N 2.93Å; E335-R338 PolarHBondContact O-N 3.36Å; E336-R338 VanDerWaalsContact C-N 3.33Å; E336-R338 PolarHBondContact O-N 3.03Å; R338-L342 HydrophobicContact CG-CD1 4.09Å; R338-L342 VanDerWaalsContact O-CB 3.27Å; R338-L342 WeakPolarHBondContact O-CB 3.4Å; R338-L342 PolarHBondContact O-N 3.46Å
339R56.1Low47.1Very low173 Ų173114.2 Ų114.265%0.65355%0.548SS*.Hα-helixtrans-64.8-42.4173.6-78.5177.8-171.9-1503.4111.4E335 E336 L342 K343E335-R339 WeakPolarHBondContact O-CB 3.4Å; E335-R339 VanDerWaalsContact O-CG 3.25Å; E335-R339 WeakPolarHBondContact O-CG 3.47Å; E335-R339 PolarHBondContact O-N 3.36Å; E336-R339 PolarHBondContact O-N 2.89Å; R339-L342 CarbonylContact O-C 3.49Å; R339-L342 PolarHBondContact O-N 2.74Å; R339-K343 VanDerWaalsContact O-CB 3.3Å; R339-K343 WeakPolarHBondContact O-CB 3.4Å; R339-K343 PolarHBondContact O-N 2.81Å
340Q50.7Low46.2Very low101 Ų101110.4 Ų110.447%0.47254%0.537SS..Hα-helixtrans-64.7-45.8176.4-168.862.841.100110.9E336 I337 L342 K343 D344E336-Q340 WeakPolarHBondContact O-CB 2.91Å; E336-Q340 PolarHBondContact O-N 3.15Å; I337-Q340 PolarHBondContact O-N 2.88Å; Q340-L342 PolarHBondContact O-N 3.18Å; Q340-K343 CarbonylContact O-C 3.51Å; Q340-K343 WeakPolarHBondContact O-CA 3.16Å; Q340-K343 VanDerWaalsContact O-CB 3.29Å; Q340-K343 WeakPolarHBondContact O-CB 3.26Å; Q340-K343 PolarHBondContact O-N 2.83Å; Q340-D344 PolarHBondContact NE2-OD1 2.81Å; Q340-D344 PolarHBondContact O-N 3.26Å
341L37.7Very low46.3Very low95 Ų95108.4 Ų108.450%0.49753%0.528SS..Hα-helixtrans-61.5-42.4173.6-76.5168.2000111.9I337 K343 D344 L345I337-L341 HydrophobicContact CG2-CD1 3.89Å; I337-L341 HydrophobicContact CG2-CG 4.36Å; I337-L341 WeakPolarHBondContact O-CB 3.4Å; I337-L341 WeakPolarHBondContact O-CG 3.21Å; I337-L341 PolarHBondContact O-N 2.89Å; L341-K343 VanDerWaalsContact C-N 3.28Å; L341-K343 PolarHBondContact O-N 2.83Å; L341-D344 PolarHBondContact O-N 2.94Å; L341-L345 WeakPolarHBondContact O-CB 3.13Å; L341-L345 WeakPolarHBondContact O-CD1 3.43Å; L341-L345 PolarHBondContact O-N 2.91Å
342L43.3Very low46.9Very low80 Ų80107.1 Ų107.142%0.41952%0.518SS..Hα-helixtrans-63.7-34.4172.2-91.1155.4000111.7R338 R339 Q340 N346R338-L342 HydrophobicContact CG-CD1 4.09Å; R338-L342 VanDerWaalsContact O-CB 3.27Å; R338-L342 WeakPolarHBondContact O-CB 3.4Å; R338-L342 PolarHBondContact O-N 3.46Å; R339-L342 CarbonylContact O-C 3.49Å; R339-L342 PolarHBondContact O-N 2.74Å; Q340-L342 PolarHBondContact O-N 3.18Å; L342-N346 WeakPolarHBondContact O-CB 3.4Å; L342-N346 PolarHBondContact O-N 3.04Å; L342-N346 PolarHBondContact O-ND2 2.78Å
343K41.6Very low47.1Very low104 Ų104102.2 Ų102.245%0.45250%0.495SS..Hα-helixtrans-68.3-48.6174.6-144.9176-179-93.40109.6R339 Q340 L341 L345 N346 E347R339-K343 VanDerWaalsContact O-CB 3.3Å; R339-K343 WeakPolarHBondContact O-CB 3.4Å; R339-K343 PolarHBondContact O-N 2.81Å; Q340-K343 CarbonylContact O-C 3.51Å; Q340-K343 WeakPolarHBondContact O-CA 3.16Å; Q340-K343 VanDerWaalsContact O-CB 3.29Å; Q340-K343 WeakPolarHBondContact O-CB 3.26Å; Q340-K343 PolarHBondContact O-N 2.83Å; L341-K343 VanDerWaalsContact C-N 3.28Å; L341-K343 PolarHBondContact O-N 2.83Å; K343-L345 VanDerWaalsContact C-N 3.35Å; K343-L345 PolarHBondContact O-N 3.27Å; K343-N346 CarbonylContact O-C 3.54Å; K343-N346 PolarHBondContact O-N 2.84Å; K343-N346 VanDerWaalsContact O-N 3.13Å; K343-E347 WeakPolarHBondContact CE-OE1 3.49Å; K343-E347 HydrophobicContact CG-CG 4.19Å; K343-E347 WeakPolarHBondContact CG-OE1 3.43Å; K343-E347 IonicContact NZ-OE1 2.85Å; K343-E347 PolarHBondContact NZ-OE1 2.72Å; K343-E347 IonicContact NZ-OE2 3.66Å; K343-E347 WeakPolarHBondContact O-CA 3.48Å; K343-E347 WeakPolarHBondContact O-CB 3.24Å; K343-E347 VanDerWaalsContact O-CG 3.29Å; K343-E347 WeakPolarHBondContact O-CG 3.46Å; K343-E347 PolarHBondContact O-N 3.46Å
344D34.8Very low47.9Very low74 Ų7496.6 Ų96.640%0.39647%0.469SS..Hα-helixtrans-63.6-38.5177.3-58.7-15000111.4Q340 L341 V348Q340-D344 PolarHBondContact NE2-OD1 2.81Å; Q340-D344 PolarHBondContact O-N 3.26Å; L341-D344 PolarHBondContact O-N 2.94Å; D344-V348 WeakPolarHBondContact O-CB 2.93Å; D344-V348 PolarHBondContact O-N 2.94Å; D344-V348 VanDerWaalsContact O-N 3.09Å
345L32Very low49.1Very low115 Ų11594.9 Ų94.960%0.60246%0.456SS*.Hα-helixtrans-70.1-28.1173.7-93.1141.6000113.8L341 K343L341-L345 WeakPolarHBondContact O-CB 3.13Å; L341-L345 WeakPolarHBondContact O-CD1 3.43Å; L341-L345 PolarHBondContact O-N 2.91Å; K343-L345 VanDerWaalsContact C-N 3.35Å; K343-L345 PolarHBondContact O-N 3.27Å
346N34.2Very low50.3Low115 Ų11592 Ų9262%0.61544%0.441SS*.Hα-helixtrans-96.6-26.8179.5-72.4-37.8000113.1L342 K343L342-N346 WeakPolarHBondContact O-CB 3.4Å; L342-N346 PolarHBondContact O-N 3.04Å; L342-N346 PolarHBondContact O-ND2 2.78Å; K343-N346 CarbonylContact O-C 3.54Å; K343-N346 PolarHBondContact O-N 2.84Å; K343-N346 VanDerWaalsContact O-N 3.13Å
347E32.2Very low51.2Low122 Ų12286.6 Ų86.657%0.5742%0.416SS*.Hα-helixtrans-80.1-32.2176.4-75.8-177.6171.500110.7K343K343-E347 WeakPolarHBondContact CE-OE1 3.49Å; K343-E347 HydrophobicContact CG-CG 4.19Å; K343-E347 WeakPolarHBondContact CG-OE1 3.43Å; K343-E347 IonicContact NZ-OE1 2.85Å; K343-E347 PolarHBondContact NZ-OE1 2.72Å; K343-E347 IonicContact NZ-OE2 3.66Å; K343-E347 WeakPolarHBondContact O-CA 3.48Å; K343-E347 WeakPolarHBondContact O-CB 3.24Å; K343-E347 VanDerWaalsContact O-CG 3.29Å; K343-E347 WeakPolarHBondContact O-CG 3.46Å; K343-E347 PolarHBondContact O-N 3.46Å
348V34.8Very low52.5Low103 Ų10382.1 Ų82.162%0.62439%0.393SS*.SBendtrans-103.477.8167.5-1690000107.6D344 P350D344-V348 WeakPolarHBondContact O-CB 2.93Å; D344-V348 PolarHBondContact O-N 2.94Å; D344-V348 VanDerWaalsContact O-N 3.09Å; V348-P350 WeakPolarHBondContact O-CD 3.44Å
349Q41.5Very low54Low165 Ų16575.5 Ų75.577%0.77137%0.369SS*.  trans-55.3112.1163.4-88.2-166.32.600106.5K351Q349-K351 PolarHBondContact O-N 3.41Å
350P46.1Very low54.4Low49 Ų4968.1 Ų68.132%0.31834%0.344SS..  trans-61.4119.3-176.222.4-29000106.9V348 C352 R390V348-P350 WeakPolarHBondContact O-CD 3.44Å; P350-C352 PolarHBondContact O-N 3.1Å; P350-C352 VanDerWaalsContact O-N 3.08Å; P350-R390 VanDerWaalsContact CB-CZ 3.46Å; P350-R390 VanDerWaalsContact CB-NH1 3.27Å
351K56.5Low54.6Low91 Ų9167 Ų6740%0.39634%0.34SS..  trans-51120.6-178.1-73.3-174.4-179.9-171.70109E56 Q349 Y353E56-K351 IonicContact OE1-NZ 2.68Å; E56-K351 PolarHBondContact OE1-NZ 2.8Å; E56-K351 IonicContact OE2-NZ 3.83Å; Q349-K351 PolarHBondContact O-N 3.41Å; K351-Y353 HydrophobicContact CB-CD2 4.14Å; K351-Y353 HydrophobicContact CB-CE2 3.5Å; K351-Y353 HydrophobicContact CD-CE2 4.31Å; K351-Y353 VanDerWaalsContact CD-OH 3.32Å; K351-Y353 WeakPolarHBondContact CD-OH 2.9Å; K351-Y353 WeakPolarHBondContact O-CD2 3.36Å; K351-Y353 PolarHBondContact O-N 2.96Å
352C62.6Low54.8Low46 Ų4665.8 Ų65.831%0.31134%0.34SS..  trans-82.5112175.1-720000108.6Y132 P350 W388 S389Y132-C352 HydrophobicContact CD2-CB 4.3Å; Y132-C352 HydrophobicContact CE2-CB 4.16Å; P350-C352 PolarHBondContact O-N 3.1Å; P350-C352 VanDerWaalsContact O-N 3.08Å; C352-W388 HydrophobicContact CB-CE3 4.2Å; C352-W388 VanDerWaalsContact O-CE3 3.27Å; C352-W388 VanDerWaalsContact O-CZ3 3.28Å; C352-W388 WeakPolarHBondContact O-CZ3 3.23Å; C352-S389 VanDerWaalsContact CA-OG 3.29Å; C352-S389 WeakPolarHBondContact CA-OG 3.11Å
353Y68.4Low54.2Low19 Ų1967.2 Ų67.28%0.07535%0.347CS..  trans-95.1134.6178.3-73.1-88.1000110.8L40 I63 K351 W388 S389 V651L40-Y353 HydrophobicContact CD1-CE1 4.02Å; I63-Y353 HydrophobicContact CD1-CD1 3.51Å; I63-Y353 HydrophobicContact CD1-CE1 3.33Å; I63-Y353 HydrophobicContact CD1-CE2 4.5Å; I63-Y353 HydrophobicContact CD1-CG 4.18Å; K351-Y353 HydrophobicContact CB-CD2 4.14Å; K351-Y353 HydrophobicContact CB-CE2 3.5Å; K351-Y353 HydrophobicContact CD-CE2 4.31Å; K351-Y353 VanDerWaalsContact CD-OH 3.32Å; K351-Y353 WeakPolarHBondContact CD-OH 2.9Å; K351-Y353 WeakPolarHBondContact O-CD2 3.36Å; K351-Y353 PolarHBondContact O-N 2.96Å; Y353-W388 CarbonylContact O-C 3.42Å; Y353-W388 WeakPolarHBondContact O-CA 3.34Å; Y353-S389 PolarHBondContact N-OG 2.98Å; Y353-S389 PolarHBondContact O-N 3.05Å; Y353-V651 HydrophobicContact CD1-CB 4.02Å; Y353-V651 HydrophobicContact CD1-CG1 4.25Å; Y353-V651 HydrophobicContact CD2-CB 4.31Å; Y353-V651 HydrophobicContact CD2-CG2 3.96Å; Y353-V651 HydrophobicContact CE1-CB 3.83Å; Y353-V651 HydrophobicContact CE1-CG2 4.24Å; Y353-V651 HydrophobicContact CE2-CB 4.13Å; Y353-V651 HydrophobicContact CE2-CG2 3.61Å; Y353-V651 HydrophobicContact CG-CB 4.27Å; Y353-V651 HydrophobicContact CG-CG1 4.27Å; Y353-V651 HydrophobicContact CG-CG2 4.4Å
354P74.1Confident53.8Low5 Ų568.1 Ų68.13%0.03236%0.361CS..EExtended strand (participates in β ladder)trans-80.4133.1173.630.9-27.3000110.3L54 I63 L65 V386 Y387 W388L54-P354 HydrophobicContact CD1-CG 3.41Å; L54-P354 VanDerWaalsContact CD1-CG 3.41Å; I63-P354 HydrophobicContact CG2-CG 3.98Å; L65-P354 HydrophobicContact CD1-CB 4.3Å; L65-P354 HydrophobicContact CD2-CG 4.02Å; L65-P354 HydrophobicContact CG-CB 4.31Å; L65-P354 HydrophobicContact CG-CG 4.11Å; P354-V386 HydrophobicContact CB-CG1 4.18Å; P354-Y387 CarbonylContact C-O 3.53Å; P354-Y387 WeakPolarHBondContact CA-O 3.48Å; P354-W388 HydrophobicContact CB-CD2 3.79Å; P354-W388 HydrophobicContact CB-CE3 3.73Å; P354-W388 HydrophobicContact CB-CH2 3.76Å; P354-W388 HydrophobicContact CB-CZ2 3.76Å; P354-W388 HydrophobicContact CB-CZ3 3.77Å; P354-W388 HydrophobicContact CG-CE3 4.06Å; P354-W388 HydrophobicContact CG-CH2 3.65Å; P354-W388 HydrophobicContact CG-CZ2 4.14Å; P354-W388 HydrophobicContact CG-CZ3 3.63Å
355Y76.6Confident53.3Low64 Ų6469.6 Ų69.625%0.25138%0.378SS..EExtended strand (participates in β ladder)trans-109.7143169.2-67.7-82.9000108.8V386 Y387 Y654Y355-V386 CarbonylContact O-C 3.5Å; Y355-V386 VanDerWaalsContact O-CA 3.31Å; Y355-V386 WeakPolarHBondContact O-CA 3.2Å; Y355-Y387 VanDerWaalsContact CB-CZ 3.41Å; Y355-Y387 HydrophobicContact CD2-CD2 4.48Å; Y355-Y387 HydrophobicContact CD2-CE1 4.35Å; Y355-Y387 AromaticContact CD2-CE2 3.75Å; Y355-Y387 HydrophobicContact CD2-CE2 3.75Å; Y355-Y387 AromaticContact CD2-CZ 3.67Å; Y355-Y387 HydrophobicContact CG-CE1 4.01Å; Y355-Y387 HydrophobicContact CG-CE2 4.23Å; Y355-Y387 AromaticContact CG-CZ 3.68Å; Y355-Y387 PolarHBondContact N-O 3.5Å; Y355-Y387 PolarHBondContact O-N 2.99Å; Y355-Y387 VanDerWaalsContact O-O 3.08Å; Y355-Y654 HydrophobicContact CE1-CE2 4.49Å
356F80.1Confident53.2Low27 Ų2771.5 Ų71.512%0.11839%0.389CS..EExtended strand (participates in β ladder)trans-149.6150.9-173.865.2-87.2000112.9K43 I52 L65 I384 C385 V386K43-F356 HydrophobicContact CB-CE2 3.74Å; K43-F356 HydrophobicContact CB-CZ 3.99Å; K43-F356 HydrophobicContact CD-CE2 4.44Å; I52-F356 HydrophobicContact CB-CD2 4.4Å; I52-F356 HydrophobicContact CB-CE2 3.65Å; I52-F356 HydrophobicContact CB-CZ 3.92Å; I52-F356 HydrophobicContact CD1-CD2 3.66Å; I52-F356 HydrophobicContact CD1-CE2 3.69Å; I52-F356 HydrophobicContact CG1-CE2 4.27Å; I52-F356 HydrophobicContact CG2-CD2 4.18Å; I52-F356 HydrophobicContact CG2-CE1 4.08Å; I52-F356 HydrophobicContact CG2-CE2 3.65Å; I52-F356 HydrophobicContact CG2-CZ 3.59Å; L65-F356 HydrophobicContact CD1-CB 4.07Å; L65-F356 HydrophobicContact CD1-CD1 3.78Å; L65-F356 HydrophobicContact CD1-CE1 4.49Å; L65-F356 HydrophobicContact CD1-CG 4.03Å; L65-F356 HydrophobicContact CD2-CD1 3.62Å; L65-F356 HydrophobicContact CD2-CE1 3.58Å; L65-F356 HydrophobicContact CD2-CZ 4.49Å; L65-F356 HydrophobicContact CG-CD1 4.38Å; F356-I384 HydrophobicContact CB-CG2 4.11Å; F356-I384 HydrophobicContact CD2-CG2 4.49Å; F356-C385 CarbonylContact C-O 3.59Å; F356-C385 WeakPolarHBondContact CA-O 3.4Å; F356-C385 WeakPolarHBondContact CB-O 3.49Å; F356-V386 HydrophobicContact CB-CB 4.45Å; F356-V386 HydrophobicContact CB-CG1 4.47Å; F356-V386 HydrophobicContact CB-CG2 3.92Å
357E79.3Confident52.8Low25 Ų2571 Ų7112%0.11739%0.394CS..EExtended strand (participates in β ladder)trans-137146.3175.4-80.9-60.5157.800111.7K43 I384 C385 I423 V425K43-E357 IonicContact NZ-OE1 3.25Å; K43-E357 PolarHBondContact NZ-OE1 2.89Å; K43-E357 IonicContact NZ-OE2 2.82Å; K43-E357 PolarHBondContact NZ-OE2 2.84Å; E357-I384 WeakPolarHBondContact O-CA 3.42Å; E357-C385 PolarHBondContact N-O 2.85Å; E357-C385 PolarHBondContact O-N 3.35Å; E357-I423 HydrophobicContact CB-CG2 4.33Å; E357-I423 HydrophobicContact CG-CG2 4.11Å; E357-V425 HydrophobicContact CB-CG2 3.78Å; E357-V425 HydrophobicContact CG-CG2 4.34Å
358F76.9Confident52.5Low0 Ų074.2 Ų74.20%041%0.406CS..EExtended strand (participates in β ladder)trans-82.4123.1175-75.8-76.7000110K43 I52 P360 I384 L399 Y427K43-F358 HydrophobicContact CB-CE2 4.24Å; K43-F358 HydrophobicContact CD-CD2 4.36Å; K43-F358 HydrophobicContact CG-CD2 4.45Å; K43-F358 HydrophobicContact CG-CE2 4.24Å; I52-F358 HydrophobicContact CB-CZ 4.46Å; I52-F358 HydrophobicContact CD1-CD1 4.41Å; I52-F358 HydrophobicContact CD1-CE1 3.6Å; I52-F358 HydrophobicContact CD1-CE2 3.99Å; I52-F358 HydrophobicContact CD1-CZ 3.38Å; I52-F358 HydrophobicContact CG1-CE1 4.12Å; I52-F358 HydrophobicContact CG1-CE2 4.43Å; I52-F358 HydrophobicContact CG1-CZ 3.63Å; F358-P360 WeakPolarHBondContact O-CD 3.23Å; F358-I384 HydrophobicContact CD1-CG1 4.07Å; F358-I384 HydrophobicContact CE1-CG1 4.09Å; F358-L399 HydrophobicContact CD1-CD1 4.49Å; F358-L399 HydrophobicContact CE1-CD1 4.44Å; F358-Y427 PolarHBondContact O-OH 3.03Å
359L74.5Confident52.3Low12 Ų1278.2 Ų78.26%0.06342%0.418CS..EExtended strand (participates in β ladder)trans-88.2122.3172.9-61.7175000110S383 C385 F396 V425 L459 L473L359-S383 PolarHBondContact N-O 3.43Å; L359-S383 PolarHBondContact O-N 2.93Å; L359-C385 HydrophobicContact CD1-CB 4.05Å; L359-C385 HydrophobicContact CG-CB 4.34Å; L359-F396 HydrophobicContact CD1-CD1 3.48Å; L359-F396 VanDerWaalsContact CD1-CD1 3.48Å; L359-F396 HydrophobicContact CD1-CE1 3.6Å; L359-V425 HydrophobicContact CD2-CG2 3.88Å; L359-L459 HydrophobicContact CD2-CD1 4.1Å; L359-L459 HydrophobicContact CD2-CD2 4.3Å; L359-L473 HydrophobicContact CD2-CD1 4.16Å; L359-L473 HydrophobicContact CD2-CD2 4.15Å
360P64.2Low51.6Low19 Ų1975.3 Ų75.312%0.12342%0.416CS..PPolyproline II helixtrans-72.4128.5168.528.7-32.8000109.3F358 V425 Y427 N457 L473F358-P360 WeakPolarHBondContact O-CD 3.23Å; P360-V425 HydrophobicContact CG-CG1 4.24Å; P360-Y427 HydrophobicContact CB-CD1 4.27Å; P360-Y427 HydrophobicContact CB-CE1 3.85Å; P360-Y427 HydrophobicContact CG-CD1 3.9Å; P360-Y427 HydrophobicContact CG-CE1 3.51Å; P360-N457 VanDerWaalsContact CB-ND2 3.33Å; P360-N457 WeakPolarHBondContact CB-ND2 3.43Å; P360-N457 HydrophobicContact CG-CB 3.51Å; P360-N457 WeakPolarHBondContact CG-ND2 3.32Å; P360-L473 HydrophobicContact CG-CD1 3.74Å
361I55.5Low50.6Low77 Ų7781.4 Ų81.440%0.39544%0.44SS..  trans-117.6130.2165.8-60.7177.9000108.3S381 S383I361-S381 WeakPolarHBondContact CB-O 3.47Å; I361-S383 WeakPolarHBondContact CD1-OG 3.48Å
362S42.5Very low49.2Very low70 Ų7084.1 Ų84.149%0.4946%0.457SS..  trans-55.1132.2-177.128.50000112.5T364S362-T364 PolarHBondContact O-N 2.88Å
363L30.6Very low47.3Very low110 Ų11086.9 Ų86.958%0.57648%0.478SS*.  trans-60.699.6163-68.2142.4000107.9S365 L378L363-S365 PolarHBondContact O-N 2.93Å; L363-L378 HydrophobicContact CD1-CD2 3.4Å; L363-L378 VanDerWaalsContact CD1-CD2 3.4Å; L363-L378 HydrophobicContact CD1-CG 4.47Å; L363-L378 HydrophobicContact CD2-CB 4.15Å; L363-L378 HydrophobicContact CD2-CD2 3.65Å; L363-L378 HydrophobicContact CD2-CG 3.84Å; L363-L378 HydrophobicContact CG-CD2 4.16Å
364T31.6Very low45.3Very low122 Ų12289.6 Ų89.675%0.74850%0.499SS*.  trans-7292.2158.2470000106.3S362 D366S362-T364 PolarHBondContact O-N 2.88Å; T364-D366 VanDerWaalsContact C-N 3.25Å; T364-D366 PolarHBondContact O-N 2.79Å
365S26.2Very low43.2Very low106 Ų10697.5 Ų97.574%0.74154%0.54SS*.  trans-65.297.8157.3560000105.8L363 S367L363-S365 PolarHBondContact O-N 2.93Å; S365-S367 PolarHBondContact O-N 2.73Å
366D28.3Very low41.1Very low155 Ų15598.3 Ų98.383%0.82955%0.552SS**  trans-58.4114.2166.6-100.2-24.1000107.5T364 K368T364-D366 VanDerWaalsContact C-N 3.25Å; T364-D366 PolarHBondContact O-N 2.79Å; D366-K368 PolarHBondContact O-N 3.33Å; D366-K368 VanDerWaalsContact O-N 3.11Å
367S25.7Very low38.6Very low105 Ų105103.4 Ų103.473%0.73458%0.581SS**SBendtrans-65.3105.4178.451.30000108.9S365S365-S367 PolarHBondContact O-N 2.73Å
368K26.8Very low36.2Very low188 Ų188106.5 Ų106.582%0.81760%0.597SS**  trans158.990.5147-87.2160.3-172.9-176.80108.8D366D366-K368 PolarHBondContact O-N 3.33Å; D366-K368 VanDerWaalsContact O-N 3.11Å
369Q30.7Very low34.1Very low188 Ų188111.3 Ų111.388%0.87963%0.631SS**  174.8122.6128.9-95.7156.4-1.700109.9
370S25.7Very low32.6Very low103 Ų103113 Ų11372%0.7264%0.637SS**  trans-48.9150.1160.847.80000112
371E25.8Very low32Very low178 Ų178114.5 Ų114.583%0.83265%0.648SS**  trans82.5143.9168.5-54-177.516100116.9
372I26.9Very low32.5Very low147 Ų147110.9 Ų110.975%0.75463%0.629SS**  trans100.785161.6-49.1159.9000115.7S374I372-S374 PolarHBondContact O-N 2.93Å
373S23.3Very low34.1Very low105 Ų105107.8 Ų107.873%0.73461%0.608SS**  17.498.2123.447.90000117.7
374S26.5Very low36.6Very low75 Ų75102.5 Ų102.552%0.52458%0.58SS.*  166.5121.5128.750.60000109.5I372 T376I372-S374 PolarHBondContact O-N 2.93Å; S374-T376 WeakPolarHBondContact CB-OG1 3.49Å; S374-T376 PolarHBondContact O-N 2.86Å; S374-T376 PolarHBondContact OG-OG1 3.47Å
375L29.7Very low39Very low171 Ų17196.8 Ų96.890%0.89555%0.545SS*.G310 helixtrans-63.42.5175.8-93.8104.5000114
376T31.9Very low41.7Very low81 Ų8191.7 Ų91.750%0.49751%0.51SS..G310 helixtrans-85.3-10.2-169.346.20000115S374S374-T376 WeakPolarHBondContact CB-OG1 3.49Å; S374-T376 PolarHBondContact O-N 2.86Å; S374-T376 PolarHBondContact OG-OG1 3.47Å
377N27.4Very low44.2Very low135 Ų13585 Ų8572%0.72247%0.472SS*.G310 helixtrans-109.924.7-171.9-79.2-13.2000115.9S379N377-S379 PolarHBondContact O-N 2.77Å
378L28.8Very low46.6Very low89 Ų8980.1 Ų80.147%0.46644%0.438SS..  trans-69.797163.9-84.291.4000110K49 L363 Y380K49-L378 PolarHBondContact NZ-O 2.98Å; L363-L378 HydrophobicContact CD1-CD2 3.4Å; L363-L378 VanDerWaalsContact CD1-CD2 3.4Å; L363-L378 HydrophobicContact CD1-CG 4.47Å; L363-L378 HydrophobicContact CD2-CB 4.15Å; L363-L378 HydrophobicContact CD2-CD2 3.65Å; L363-L378 HydrophobicContact CD2-CG 3.84Å; L363-L378 HydrophobicContact CG-CD2 4.16Å; L378-Y380 PolarHBondContact O-N 3.39Å
379S32.6Very low48.6Very low102 Ų10272 Ų7271%0.71341%0.405SS*.  trans-70.9106168.748.60000109.5N377 S381N377-S379 PolarHBondContact O-N 2.77Å; S379-S381 PolarHBondContact O-N 2.82Å
380Y43.2Very low50.3Low47 Ų4770.3 Ų70.318%0.18439%0.391CS..  trans-84101.9173.3-172-96.5000108.5C47 Y50 L378 G382 L399C47-Y380 HydrophobicContact CB-CD2 3.96Å; C47-Y380 HydrophobicContact CB-CE2 4.01Å; C47-Y380 HydrophobicContact CB-CG 4.37Å; Y50-Y380 HydrophobicContact CD2-CD1 4.12Å; Y50-Y380 AromaticContact CE2-CD1 3.64Å; Y50-Y380 HydrophobicContact CE2-CD1 3.64Å; Y50-Y380 HydrophobicContact CE2-CE1 4.43Å; Y50-Y380 HydrophobicContact CE2-CG 4.4Å; Y50-Y380 PolarHBondContact OH-O 2.99Å; L378-Y380 PolarHBondContact O-N 3.39Å; Y380-G382 PolarHBondContact O-N 3.39Å; Y380-L399 HydrophobicContact CD1-CD1 4.39Å; Y380-L399 HydrophobicContact CE1-CD1 4.18Å
381S52Low52.5Low51 Ų5166 Ų6636%0.35736%0.36SS..  trans-87.464.8166.860.50000108.9I361 S379I361-S381 WeakPolarHBondContact CB-O 3.47Å; S379-S381 PolarHBondContact O-N 2.82Å
382G65.7Low54.9Low0 Ų058.8 Ų58.80%033%0.329CS..  trans-73.5162175.400000111.5Y380 L399Y380-G382 PolarHBondContact O-N 3.39Å; G382-L399 WeakPolarHBondContact O-CB 3.22Å; G382-L399 VanDerWaalsContact O-CG 3.28Å; G382-L399 WeakPolarHBondContact O-CG 3.49Å; G382-L399 PolarHBondContact O-N 2.85Å
383S76.1Confident57.3Low5 Ų554.5 Ų54.54%0.03530%0.304CS..EExtended strand (participates in β ladder)trans-121.7160.9168.3-57.90000109.6L359 I361 Y397L359-S383 PolarHBondContact N-O 3.43Å; L359-S383 PolarHBondContact O-N 2.93Å; I361-S383 WeakPolarHBondContact CD1-OG 3.48Å; S383-Y397 CarbonylContact C-O 3.59Å; S383-Y397 WeakPolarHBondContact CA-O 3.48Å
384I83.8Confident59.9Low0 Ų049.5 Ų49.50%027%0.269CS..EExtended strand (participates in β ladder)trans-113.9132.9171.2-54.2160.2000106.3I52 V67 F356 E357 F358 V386 F396 Y397 L399 F402I52-I384 HydrophobicContact CD1-CD1 3.4Å; I52-I384 VanDerWaalsContact CD1-CD1 3.4Å; I52-I384 HydrophobicContact CD1-CG1 3.78Å; I52-I384 HydrophobicContact CD1-CG2 3.92Å; I52-I384 HydrophobicContact CG1-CD1 4.17Å; V67-I384 HydrophobicContact CG1-CD1 3.98Å; V67-I384 HydrophobicContact CG2-CD1 3.84Å; F356-I384 HydrophobicContact CB-CG2 4.11Å; F356-I384 HydrophobicContact CD2-CG2 4.49Å; E357-I384 WeakPolarHBondContact O-CA 3.42Å; F358-I384 HydrophobicContact CD1-CG1 4.07Å; F358-I384 HydrophobicContact CE1-CG1 4.09Å; I384-V386 HydrophobicContact CG2-CG2 3.72Å; I384-F396 WeakPolarHBondContact O-CA 3.17Å; I384-Y397 PolarHBondContact N-O 2.78Å; I384-Y397 PolarHBondContact O-N 2.88Å; I384-L399 HydrophobicContact CD1-CD2 3.35Å; I384-L399 HydrophobicContact CD1-CG 4.32Å; I384-L399 HydrophobicContact CG1-CD2 3.68Å; I384-L399 HydrophobicContact CG1-CG 4.16Å; I384-F402 HydrophobicContact CD1-CE2 4.49Å; I384-F402 HydrophobicContact CD1-CZ 4.48Å
385C82.3Confident62.4Low1 Ų146.1 Ų46.11%0.00725%0.245CC..EExtended strand (participates in β ladder)trans-99138.816262.70000109.6F356 E357 L359 L394 F395 F396F356-C385 CarbonylContact C-O 3.59Å; F356-C385 WeakPolarHBondContact CA-O 3.4Å; F356-C385 WeakPolarHBondContact CB-O 3.49Å; E357-C385 PolarHBondContact N-O 2.85Å; E357-C385 PolarHBondContact O-N 3.35Å; L359-C385 HydrophobicContact CD1-CB 4.05Å; L359-C385 HydrophobicContact CG-CB 4.34Å; C385-L394 HydrophobicContact CB-CD1 3.86Å; C385-L394 HydrophobicContact CB-CG 4.34Å; C385-F395 CarbonylContact C-O 3.57Å; C385-F395 VanDerWaalsContact CA-O 3.25Å; C385-F395 WeakPolarHBondContact CA-O 3.35Å; C385-F396 HydrophobicContact CB-CD1 3.97Å; C385-F396 HydrophobicContact CB-CE1 3.89Å; C385-F396 HydrophobicContact CB-CZ 4.41Å
386V83.2Confident64.8Low0 Ų038.6 Ų38.60%021%0.205CC..EExtended strand (participates in β ladder)trans-134.4133.2-177.3-174.10000108.6L65 I130 P354 Y355 F356 I384 F395 Y397L65-V386 HydrophobicContact CD1-CG1 3.85Å; L65-V386 HydrophobicContact CD1-CG2 3.97Å; I130-V386 HydrophobicContact CD1-CG2 3.99Å; P354-V386 HydrophobicContact CB-CG1 4.18Å; Y355-V386 CarbonylContact O-C 3.5Å; Y355-V386 VanDerWaalsContact O-CA 3.31Å; Y355-V386 WeakPolarHBondContact O-CA 3.2Å; F356-V386 HydrophobicContact CB-CB 4.45Å; F356-V386 HydrophobicContact CB-CG1 4.47Å; F356-V386 HydrophobicContact CB-CG2 3.92Å; I384-V386 HydrophobicContact CG2-CG2 3.72Å; V386-F395 PolarHBondContact N-O 2.89Å; V386-F395 WeakPolarHBondContact O-CB 3.47Å; V386-F395 WeakPolarHBondContact O-CD2 3.25Å; V386-F395 PolarHBondContact O-N 3.23Å; V386-Y397 HydrophobicContact CB-CD2 4.39Å; V386-Y397 HydrophobicContact CB-CE2 4.14Å; V386-Y397 HydrophobicContact CG2-CD2 3.88Å; V386-Y397 HydrophobicContact CG2-CE2 4.03Å
387Y80.1Confident67.2Low13 Ų1335 Ų355%0.05118%0.183CC..EExtended strand (participates in β ladder)trans-130.5162.216574.6-78000109.2P354 Y355 Y393 L394 I420 I423P354-Y387 CarbonylContact C-O 3.53Å; P354-Y387 WeakPolarHBondContact CA-O 3.48Å; Y355-Y387 VanDerWaalsContact CB-CZ 3.41Å; Y355-Y387 HydrophobicContact CD2-CD2 4.48Å; Y355-Y387 HydrophobicContact CD2-CE1 4.35Å; Y355-Y387 AromaticContact CD2-CE2 3.75Å; Y355-Y387 HydrophobicContact CD2-CE2 3.75Å; Y355-Y387 AromaticContact CD2-CZ 3.67Å; Y355-Y387 HydrophobicContact CG-CE1 4.01Å; Y355-Y387 HydrophobicContact CG-CE2 4.23Å; Y355-Y387 AromaticContact CG-CZ 3.68Å; Y355-Y387 PolarHBondContact N-O 3.5Å; Y355-Y387 PolarHBondContact O-N 2.99Å; Y355-Y387 VanDerWaalsContact O-O 3.08Å; Y387-Y393 VanDerWaalsContact CB-O 3.27Å; Y387-Y393 WeakPolarHBondContact CB-O 3.21Å; Y387-L394 HydrophobicContact CD1-CD1 4.46Å; Y387-I420 HydrophobicContact CD1-CG2 4.21Å; Y387-I420 HydrophobicContact CD2-CB 3.72Å; Y387-I420 HydrophobicContact CD2-CD1 4.25Å; Y387-I420 HydrophobicContact CD2-CG2 3.82Å; Y387-I420 HydrophobicContact CE1-CG2 4.04Å; Y387-I420 HydrophobicContact CE2-CB 3.87Å; Y387-I420 HydrophobicContact CE2-CG2 3.68Å; Y387-I420 HydrophobicContact CG-CB 4.26Å; Y387-I420 HydrophobicContact CG-CD1 4.06Å; Y387-I420 HydrophobicContact CG-CG2 4.09Å; Y387-I423 HydrophobicContact CD1-CB 4.49Å; Y387-I423 HydrophobicContact CD1-CD1 3.4Å; Y387-I423 HydrophobicContact CD1-CG1 3.9Å; Y387-I423 HydrophobicContact CE1-CB 3.98Å; Y387-I423 HydrophobicContact CE1-CD1 3.71Å; Y387-I423 HydrophobicContact CE1-CG1 3.63Å; Y387-I423 HydrophobicContact CG-CD1 4.21Å
388W77Confident69.7Low4 Ų428.7 Ų28.72%0.01515%0.149CC..EExtended strand (participates in β ladder)trans-104147.3175.8-66.483.6000109.3I63 K131 Y132 C352 Y353 P354 R390 S391I63-W388 HydrophobicContact CB-CZ3 4.47Å; I63-W388 WeakPolarHBondContact O-CH2 3.19Å; K131-W388 VanDerWaalsContact C-CZ2 3.4Å; Y132-W388 HydrophobicContact CD2-CB 4.09Å; Y132-W388 AromaticContact CD2-CD1 4Å; Y132-W388 AromaticContact CD2-CD2 3.37Å; Y132-W388 HydrophobicContact CD2-CD2 3.37Å; Y132-W388 AromaticContact CD2-CE2 3.79Å; Y132-W388 AromaticContact CD2-CE3 3.58Å; Y132-W388 HydrophobicContact CD2-CE3 3.58Å; Y132-W388 AromaticContact CD2-CG 3.55Å; Y132-W388 HydrophobicContact CD2-CG 3.55Å; Y132-W388 HydrophobicContact CD2-CZ2 4.41Å; Y132-W388 HydrophobicContact CD2-CZ3 4.13Å; Y132-W388 HydrophobicContact CE2-CB 3.88Å; Y132-W388 HydrophobicContact CE2-CD2 4.1Å; Y132-W388 HydrophobicContact CE2-CE3 4.41Å; Y132-W388 AromaticContact CE2-CG 3.82Å; Y132-W388 HydrophobicContact CE2-CG 3.82Å; Y132-W388 HydrophobicContact CG-CD2 4.31Å; Y132-W388 HydrophobicContact CG-CE3 4.45Å; C352-W388 HydrophobicContact CB-CE3 4.2Å; C352-W388 VanDerWaalsContact O-CE3 3.27Å; C352-W388 VanDerWaalsContact O-CZ3 3.28Å; C352-W388 WeakPolarHBondContact O-CZ3 3.23Å; Y353-W388 CarbonylContact O-C 3.42Å; Y353-W388 WeakPolarHBondContact O-CA 3.34Å; P354-W388 HydrophobicContact CB-CD2 3.79Å; P354-W388 HydrophobicContact CB-CE3 3.73Å; P354-W388 HydrophobicContact CB-CH2 3.76Å; P354-W388 HydrophobicContact CB-CZ2 3.76Å; P354-W388 HydrophobicContact CB-CZ3 3.77Å; P354-W388 HydrophobicContact CG-CE3 4.06Å; P354-W388 HydrophobicContact CG-CH2 3.65Å; P354-W388 HydrophobicContact CG-CZ2 4.14Å; P354-W388 HydrophobicContact CG-CZ3 3.63Å; W388-R390 PolarHBondContact O-N 2.89Å; W388-S391 WeakPolarHBondContact O-CA 3.3Å; W388-S391 WeakPolarHBondContact O-CB 3.3Å; W388-S391 PolarHBondContact O-N 3.32Å
389S68.7Low72.1Confident18 Ų1824.7 Ų24.713%0.12613%0.128CC..THydrogen-bonded Turntrans-50.9135.1174.863.60000109.7C352 Y353 S391C352-S389 VanDerWaalsContact CA-OG 3.29Å; C352-S389 WeakPolarHBondContact CA-OG 3.11Å; Y353-S389 PolarHBondContact N-OG 2.98Å; Y353-S389 PolarHBondContact O-N 3.05Å; S389-S391 PolarHBondContact O-N 2.95Å
390R66.5Low74.1Confident151 Ų15124.8 Ų24.857%0.5712%0.121SC*.THydrogen-bonded Turntrans64.615.8-176.9-44.6176.9-173-167.93114.4P350 W388 E419P350-R390 VanDerWaalsContact CB-CZ 3.46Å; P350-R390 VanDerWaalsContact CB-NH1 3.27Å; W388-R390 PolarHBondContact O-N 2.89Å; R390-E419 WeakPolarHBondContact CA-OE2 3.15Å
391S70.9Confident75.6Confident12 Ų1226.8 Ų26.88%0.08413%0.13CC..  trans-92.6140.2173.7-172.70000110.6W388 S389 Y393 I420W388-S391 WeakPolarHBondContact O-CA 3.3Å; W388-S391 WeakPolarHBondContact O-CB 3.3Å; W388-S391 PolarHBondContact O-N 3.32Å; S389-S391 PolarHBondContact O-N 2.95Å; S391-Y393 VanDerWaalsContact C-N 3.27Å; S391-Y393 WeakPolarHBondContact OG-CB 3.29Å; S391-Y393 PolarHBondContact OG-N 2.79Å; S391-Y393 PolarHBondContact OG-O 2.73Å; S391-I420 PolarHBondContact O-N 3.49Å
392C76.6Confident76.6Confident27 Ų2725.3 Ų25.318%0.18212%0.117CC..SBendtrans-86.2-1.6165.7-60.60000112.5Y415 F416C392-Y415 HydrophobicContact CB-CD2 3.92Å; C392-Y415 HydrophobicContact CB-CE2 3.64Å; C392-Y415 WeakPolarHBondContact O-CA 3.3Å; C392-F416 VanDerWaalsContact CB-O 3.31Å; C392-F416 WeakPolarHBondContact CB-O 3.19Å; C392-F416 PolarHBondContact O-N 2.79Å
393Y76.1Confident76.4Confident58 Ų5827.9 Ų27.923%0.22714%0.136CC..EExtended strand (participates in β ladder)trans-106.3131.6-174.3-59.6-85.7000112I135 Y387 S391 F395 V413 R414 Y415I135-Y393 HydrophobicContact CD1-CD1 3.84Å; I135-Y393 HydrophobicContact CD1-CD2 3.79Å; I135-Y393 HydrophobicContact CD1-CE1 4.01Å; I135-Y393 HydrophobicContact CD1-CE2 3.97Å; I135-Y393 HydrophobicContact CD1-CG 3.72Å; I135-Y393 HydrophobicContact CG2-CE2 4.47Å; Y387-Y393 VanDerWaalsContact CB-O 3.27Å; Y387-Y393 WeakPolarHBondContact CB-O 3.21Å; S391-Y393 VanDerWaalsContact C-N 3.27Å; S391-Y393 WeakPolarHBondContact OG-CB 3.29Å; S391-Y393 PolarHBondContact OG-N 2.79Å; S391-Y393 PolarHBondContact OG-O 2.73Å; Y393-F395 HydrophobicContact CG-CZ 4.3Å; Y393-V413 HydrophobicContact CD1-CG1 4.03Å; Y393-R414 CarbonylContact C-O 3.49Å; Y393-R414 VanDerWaalsContact CA-O 3.32Å; Y393-R414 WeakPolarHBondContact CA-O 3.15Å; Y393-Y415 AromaticContact CD1-CD2 3.92Å; Y393-Y415 HydrophobicContact CD1-CD2 3.92Å; Y393-Y415 AromaticContact CE1-CD2 3.46Å; Y393-Y415 HydrophobicContact CE1-CD2 3.46Å; Y393-Y415 VanDerWaalsContact CE1-CD2 3.46Å; Y393-Y415 HydrophobicContact CE1-CE2 4.32Å; Y393-Y415 HydrophobicContact CE1-CG 4.17Å; Y393-Y415 HydrophobicContact CE2-CD2 4.24Å; Y393-Y415 HydrophobicContact CE2-CE2 4.47Å; Y393-Y415 HydrophobicContact CG-CD2 4.48Å; Y393-Y415 AromaticContact CZ-CD2 3.64Å
394L78.3Confident75.4Confident0 Ų038 Ų380%018%0.179CC..EExtended strand (participates in β ladder)trans-113.2122.8170.1-178.762.1000109.4C385 Y387 F396 V413 R414 F416 I420 I423 I461C385-L394 HydrophobicContact CB-CD1 3.86Å; C385-L394 HydrophobicContact CB-CG 4.34Å; Y387-L394 HydrophobicContact CD1-CD1 4.46Å; L394-F396 HydrophobicContact CB-CE2 4.3Å; L394-F396 HydrophobicContact CD2-CE1 4.44Å; L394-F396 HydrophobicContact CD2-CE2 3.77Å; L394-F396 HydrophobicContact CD2-CZ 3.48Å; L394-F396 VanDerWaalsContact CD2-CZ 3.48Å; L394-F396 HydrophobicContact CG-CD2 4.45Å; L394-F396 HydrophobicContact CG-CE2 3.65Å; L394-F396 HydrophobicContact CG-CZ 3.82Å; L394-V413 WeakPolarHBondContact O-CA 3.48Å; L394-R414 HydrophobicContact CB-CB 4.35Å; L394-R414 PolarHBondContact N-O 2.86Å; L394-R414 PolarHBondContact O-N 2.96Å; L394-F416 HydrophobicContact CB-CE2 3.85Å; L394-F416 HydrophobicContact CD2-CE2 4.26Å; L394-F416 HydrophobicContact CD2-CZ 4.47Å; L394-I420 HydrophobicContact CB-CD1 3.88Å; L394-I423 HydrophobicContact CD1-CD1 3.3Å; L394-I423 HydrophobicContact CD2-CD1 3.88Å; L394-I423 HydrophobicContact CG-CD1 4.19Å; L394-I461 HydrophobicContact CD2-CD1 3.82Å
395F80.5Confident73.9Confident3 Ų342.5 Ų42.51%0.01321%0.206CC..EExtended strand (participates in β ladder)trans-105.6138.8-176.8-54.8-81000110.3Q133 I135 C385 V386 Y393 Y397 V413Q133-F395 HydrophobicContact CB-CE1 4.34Å; Q133-F395 HydrophobicContact CB-CZ 4.15Å; Q133-F395 HydrophobicContact CG-CE1 4.29Å; Q133-F395 HydrophobicContact CG-CZ 4.41Å; I135-F395 HydrophobicContact CD1-CE1 3.84Å; I135-F395 HydrophobicContact CD1-CZ 3.59Å; I135-F395 HydrophobicContact CG1-CZ 4.48Å; C385-F395 CarbonylContact C-O 3.57Å; C385-F395 VanDerWaalsContact CA-O 3.25Å; C385-F395 WeakPolarHBondContact CA-O 3.35Å; V386-F395 PolarHBondContact N-O 2.89Å; V386-F395 WeakPolarHBondContact O-CB 3.47Å; V386-F395 WeakPolarHBondContact O-CD2 3.25Å; V386-F395 PolarHBondContact O-N 3.23Å; Y393-F395 HydrophobicContact CG-CZ 4.3Å; F395-Y397 HydrophobicContact CB-CD2 4.34Å; F395-Y397 HydrophobicContact CB-CE2 3.6Å; F395-V413 HydrophobicContact CD1-CB 4.4Å; F395-V413 HydrophobicContact CD1-CG1 3.89Å; F395-V413 HydrophobicContact CD1-CG2 3.79Å; F395-V413 HydrophobicContact CE1-CG1 3.79Å; F395-V413 HydrophobicContact CE1-CG2 4.18Å
396F79.9Confident72.9Confident13 Ų1347.5 Ų47.56%0.05723%0.23CC..EExtended strand (participates in β ladder)trans-115.1127.1179.4-63.8-102.1000110.1L359 I384 C385 L394 E411 E412 R414L359-F396 HydrophobicContact CD1-CD1 3.48Å; L359-F396 VanDerWaalsContact CD1-CD1 3.48Å; L359-F396 HydrophobicContact CD1-CE1 3.6Å; I384-F396 WeakPolarHBondContact O-CA 3.17Å; C385-F396 HydrophobicContact CB-CD1 3.97Å; C385-F396 HydrophobicContact CB-CE1 3.89Å; C385-F396 HydrophobicContact CB-CZ 4.41Å; L394-F396 HydrophobicContact CB-CE2 4.3Å; L394-F396 HydrophobicContact CD2-CE1 4.44Å; L394-F396 HydrophobicContact CD2-CE2 3.77Å; L394-F396 HydrophobicContact CD2-CZ 3.48Å; L394-F396 VanDerWaalsContact CD2-CZ 3.48Å; L394-F396 HydrophobicContact CG-CD2 4.45Å; L394-F396 HydrophobicContact CG-CE2 3.65Å; L394-F396 HydrophobicContact CG-CZ 3.82Å; F396-E411 PolarHBondContact O-N 3.27Å; F396-E412 HydrophobicContact CB-CB 3.99Å; F396-E412 HydrophobicContact CD2-CB 3.92Å; F396-E412 HydrophobicContact CD2-CG 4.21Å; F396-E412 WeakPolarHBondContact CD2-O 3.27Å; F396-E412 HydrophobicContact CG-CB 4.15Å; F396-E412 PolarHBondContact N-O 2.91Å; F396-R414 HydrophobicContact CE2-CB 4.28Å; F396-R414 HydrophobicContact CE2-CG 3.75Å; F396-R414 HydrophobicContact CZ-CG 4.46Å
397Y81.3Confident72.3Confident6 Ų652.6 Ų52.62%0.02425%0.253CS..EExtended strand (participates in β ladder)trans-122.9108.1-178.1-65.5-86.8000110.1I130 Q133 S383 I384 V386 F395 F402 I410I130-Y397 HydrophobicContact CD1-CD1 4.43Å; I130-Y397 HydrophobicContact CD1-CD2 3.88Å; I130-Y397 HydrophobicContact CD1-CE2 4.15Å; I130-Y397 HydrophobicContact CD1-CG 4.01Å; I130-Y397 HydrophobicContact CG1-CE1 4.43Å; I130-Y397 HydrophobicContact CG2-CD2 4.48Å; I130-Y397 HydrophobicContact CG2-CE1 4.29Å; I130-Y397 HydrophobicContact CG2-CE2 3.69Å; I130-Y397 WeakPolarHBondContact CG2-OH 3.47Å; Q133-Y397 PolarHBondContact NE2-OH 3.3Å; S383-Y397 CarbonylContact C-O 3.59Å; S383-Y397 WeakPolarHBondContact CA-O 3.48Å; I384-Y397 PolarHBondContact N-O 2.78Å; I384-Y397 PolarHBondContact O-N 2.88Å; V386-Y397 HydrophobicContact CB-CD2 4.39Å; V386-Y397 HydrophobicContact CB-CE2 4.14Å; V386-Y397 HydrophobicContact CG2-CD2 3.88Å; V386-Y397 HydrophobicContact CG2-CE2 4.03Å; F395-Y397 HydrophobicContact CB-CD2 4.34Å; F395-Y397 HydrophobicContact CB-CE2 3.6Å; Y397-F402 HydrophobicContact CD1-CZ 4.49Å; Y397-I410 HydrophobicContact CD1-CG1 4.35Å; Y397-I410 HydrophobicContact CE1-CB 4.43Å; Y397-I410 HydrophobicContact CE1-CG1 3.54Å
398P80.5Confident71.7Confident3 Ų352.7 Ų52.72%0.01926%0.259CS..EExtended strand (participates in β ladder)trans-74.5130.1175.331.9-35.6000110.1D400 K401 F402 V409 E411P398-D400 WeakPolarHBondContact CB-OD1 3.3Å; P398-D400 PolarHBondContact O-N 3.42Å; P398-K401 HydrophobicContact CB-CD 4.48Å; P398-K401 HydrophobicContact CB-CG 4.35Å; P398-K401 HydrophobicContact CG-CB 3.95Å; P398-K401 HydrophobicContact CG-CD 3.51Å; P398-K401 HydrophobicContact CG-CG 3.71Å; P398-K401 PolarHBondContact O-N 2.96Å; P398-F402 WeakPolarHBondContact O-CD2 3.2Å; P398-V409 WeakPolarHBondContact CD-O 3.46Å; P398-E411 HydrophobicContact CG-CB 3.86Å
399L79.5Confident71.4Confident5 Ų555.4 Ų55.43%0.02628%0.276CS..G310 helixtrans-66.5-25-172-71.9171.8000113.2Y50 V67 F358 Y380 G382 I384 F402Y50-L399 HydrophobicContact CD1-CD1 3.99Å; Y50-L399 HydrophobicContact CD1-CD2 4.1Å; Y50-L399 HydrophobicContact CD1-CG 4.48Å; Y50-L399 HydrophobicContact CD2-CD1 3.92Å; Y50-L399 HydrophobicContact CE1-CB 4.06Å; Y50-L399 HydrophobicContact CE1-CD1 4.07Å; Y50-L399 HydrophobicContact CE1-CD2 4.37Å; Y50-L399 HydrophobicContact CE1-CG 4.42Å; Y50-L399 HydrophobicContact CE2-CD1 4.05Å; Y50-L399 HydrophobicContact CG-CD1 3.91Å; V67-L399 HydrophobicContact CG1-CD2 3.73Å; F358-L399 HydrophobicContact CD1-CD1 4.49Å; F358-L399 HydrophobicContact CE1-CD1 4.44Å; Y380-L399 HydrophobicContact CD1-CD1 4.39Å; Y380-L399 HydrophobicContact CE1-CD1 4.18Å; G382-L399 WeakPolarHBondContact O-CB 3.22Å; G382-L399 VanDerWaalsContact O-CG 3.28Å; G382-L399 WeakPolarHBondContact O-CG 3.49Å; G382-L399 PolarHBondContact O-N 2.85Å; I384-L399 HydrophobicContact CD1-CD2 3.35Å; I384-L399 HydrophobicContact CD1-CG 4.32Å; I384-L399 HydrophobicContact CG1-CD2 3.68Å; I384-L399 HydrophobicContact CG1-CG 4.16Å; L399-F402 HydrophobicContact CD2-CE2 4.3Å
400D74.8Confident71.7Confident104 Ų10456.9 Ų56.956%0.55628%0.281SS*.G310 helixtrans-78.7-20.3178.966.1-32.6000113.3P398P398-D400 WeakPolarHBondContact CB-OD1 3.3Å; P398-D400 PolarHBondContact O-N 3.42Å
401K73.6Confident71.8Confident89 Ų8953.2 Ų53.239%0.38727%0.271SS..G310 helixtrans-92.41.8177.9-56-173.3-171.7155.70114P398 S403 V409 E411P398-K401 HydrophobicContact CB-CD 4.48Å; P398-K401 HydrophobicContact CB-CG 4.35Å; P398-K401 HydrophobicContact CG-CB 3.95Å; P398-K401 HydrophobicContact CG-CD 3.51Å; P398-K401 HydrophobicContact CG-CG 3.71Å; P398-K401 PolarHBondContact O-N 2.96Å; K401-S403 PolarHBondContact O-N 3.31Å; K401-V409 HydrophobicContact CB-CB 4.19Å; K401-E411 IonicContact NZ-OE1 3.33Å; K401-E411 PolarHBondContact NZ-OE1 3.36Å
402F73.7Confident71.7Confident19 Ų1955.4 Ų55.48%0.08328%0.28CS..  trans-66.2119.4167.6-77.4-97.8000108.9V67 L127 I130 I384 Y397 P398 L399V67-F402 HydrophobicContact CB-CE1 4.25Å; V67-F402 HydrophobicContact CB-CZ 4.45Å; V67-F402 HydrophobicContact CG2-CE1 3.86Å; V67-F402 HydrophobicContact CG2-CZ 3.85Å; L127-F402 HydrophobicContact CB-CB 3.82Å; L127-F402 HydrophobicContact CB-CD1 4.38Å; L127-F402 HydrophobicContact CB-CG 4.21Å; I130-F402 HydrophobicContact CD1-CZ 4.05Å; I130-F402 HydrophobicContact CG1-CE1 4.22Å; I130-F402 HydrophobicContact CG1-CZ 4.18Å; I384-F402 HydrophobicContact CD1-CE2 4.49Å; I384-F402 HydrophobicContact CD1-CZ 4.48Å; Y397-F402 HydrophobicContact CD1-CZ 4.49Å; P398-F402 WeakPolarHBondContact O-CD2 3.2Å; L399-F402 HydrophobicContact CD2-CE2 4.3Å
403S60Low71.4Confident55 Ų5556.6 Ų56.639%0.38529%0.286SS..  trans-104.5170.2178.690.30000110.3L127 K401 T405L127-S403 VanDerWaalsContact O-O 3.14Å; K401-S403 PolarHBondContact O-N 3.31Å; S403-T405 CarbonylContact O-C 3.55Å; S403-T405 PolarHBondContact O-N 3.04Å; S403-T405 PolarHBondContact OG-N 2.98Å; S403-T405 PolarHBondContact OG-OG1 3.36Å
404K56.6Low71.2Confident218 Ų21856 Ų5695%0.94828%0.284SS*.SBendtrans-58.4-15.2176.3-70.3-175.7178.9-178.10113.4
405T52.9Low71Confident93 Ų9360.5 Ų60.557%0.57130%0.301SS*.SBendtrans-70.2127.9167.364.30000108.3S403 E407S403-T405 CarbonylContact O-C 3.55Å; S403-T405 PolarHBondContact O-N 3.04Å; S403-T405 PolarHBondContact OG-N 2.98Å; S403-T405 PolarHBondContact OG-OG1 3.36Å; T405-E407 PolarHBondContact O-N 2.91Å
406E60.4Low70.6Confident106 Ų10661.5 Ų61.550%0.49531%0.305SS..SBendtrans-585.7-167.5-58.6-173.6178.200117G128 R129G128-E406 CarbonylContact C-O 3.47Å; R129-E406 WeakPolarHBondContact CA-O 3.25Å; R129-E406 WeakPolarHBondContact CB-O 3.35Å; R129-E406 IonicContact CZ-OE2 2.72Å; R129-E406 PolarHBondContact N-O 2.92Å; R129-E406 IonicContact NH1-OE1 3.36Å; R129-E406 IonicContact NH1-OE2 3.89Å; R129-E406 PolarHBondContact NH1-OE2 3.15Å
407E70.8Confident70Confident107 Ų10764.3 Ų64.350%0.534%0.338SS..BIsolated β-bridgetrans-123.2136.6-174.7-60.9-168.6162.800112.3R129 K131 T405R129-E407 WeakPolarHBondContact O-CA 3.34Å; K131-E407 IonicContact NZ-OE1 3.15Å; K131-E407 PolarHBondContact NZ-OE1 3.3Å; T405-E407 PolarHBondContact O-N 2.91Å
408G66.8Low69.5Low16 Ų1664.9 Ų64.917%0.16534%0.343CS..PPolyproline II helixtrans-69139.5176.300000112.4R129R129-G408 PolarHBondContact O-N 2.62Å
409V72.1Confident69.3Low61 Ų6168 Ų6837%0.3736%0.358SS..PPolyproline II helixtrans-81.8125.1174.6-179.20000109.3P398 K401P398-V409 WeakPolarHBondContact CD-O 3.46Å; K401-V409 HydrophobicContact CB-CB 4.19Å
410I73.3Confident68.9Low48 Ų4868.1 Ų68.125%0.24636%0.358CS..PPolyproline II helixtrans-76.7127.3176.2-54.1153.9000108.4Q133 Y397 V413Q133-I410 VanDerWaalsContact CD-CD1 3.42Å; Y397-I410 HydrophobicContact CD1-CG1 4.35Å; Y397-I410 HydrophobicContact CE1-CB 4.43Å; Y397-I410 HydrophobicContact CE1-CG1 3.54Å; I410-V413 HydrophobicContact CG2-CG2 3.59Å
411E69.8Low68.8Low75 Ų7565.2 Ų65.235%0.3534%0.344SS..  trans-94.1-43.5175.1174.9163.3-117.400112.3Y160 F396 P398 K401Y160-E411 PolarHBondContact OH-O 3.14Å; F396-E411 PolarHBondContact O-N 3.27Å; P398-E411 HydrophobicContact CG-CB 3.86Å; K401-E411 IonicContact NZ-OE1 3.33Å; K401-E411 PolarHBondContact NZ-OE1 3.36Å
412E68.4Low68.9Low57 Ų5762.3 Ų62.327%0.26633%0.331SS..EExtended strand (participates in β ladder)trans-141.5143.9-176.8-172.1-178.2168.500109.5F396 R414F396-E412 HydrophobicContact CB-CB 3.99Å; F396-E412 HydrophobicContact CD2-CB 3.92Å; F396-E412 HydrophobicContact CD2-CG 4.21Å; F396-E412 WeakPolarHBondContact CD2-O 3.27Å; F396-E412 HydrophobicContact CG-CB 4.15Å; F396-E412 PolarHBondContact N-O 2.91Å; E412-R414 HydrophobicContact CG-CG 4.36Å; E412-R414 IonicContact OE1-CZ 2.65Å; E412-R414 IonicContact OE1-NE 2.87Å; E412-R414 PolarHBondContact OE1-NE 3.45Å; E412-R414 IonicContact OE1-NH2 3.08Å; E412-R414 PolarHBondContact OE1-NH2 3.01Å; E412-R414 IonicContact OE2-NE 3.45Å; E412-R414 IonicContact OE2-NH2 2.82Å
413V70.7Confident69.1Low53 Ų5362 Ų6232%0.32133%0.33SS..EExtended strand (participates in β ladder)trans-123.8126.4168.3-173.90000108Y393 L394 F395 I410Y393-V413 HydrophobicContact CD1-CG1 4.03Å; L394-V413 WeakPolarHBondContact O-CA 3.48Å; F395-V413 HydrophobicContact CD1-CB 4.4Å; F395-V413 HydrophobicContact CD1-CG1 3.89Å; F395-V413 HydrophobicContact CD1-CG2 3.79Å; F395-V413 HydrophobicContact CE1-CG1 3.79Å; F395-V413 HydrophobicContact CE1-CG2 4.18Å; I410-V413 HydrophobicContact CG2-CG2 3.59Å
414R71.8Confident69.9Low46 Ų4660.2 Ų60.217%0.17432%0.318CS..EExtended strand (participates in β ladder)trans-109.4136.3172.6-65.9-176.9-177.8-135.7-16.5109.8Y393 L394 F396 E412 F416 K471 Y478Y393-R414 CarbonylContact C-O 3.49Å; Y393-R414 VanDerWaalsContact CA-O 3.32Å; Y393-R414 WeakPolarHBondContact CA-O 3.15Å; L394-R414 HydrophobicContact CB-CB 4.35Å; L394-R414 PolarHBondContact N-O 2.86Å; L394-R414 PolarHBondContact O-N 2.96Å; F396-R414 HydrophobicContact CE2-CB 4.28Å; F396-R414 HydrophobicContact CE2-CG 3.75Å; F396-R414 HydrophobicContact CZ-CG 4.46Å; E412-R414 HydrophobicContact CG-CG 4.36Å; E412-R414 IonicContact OE1-CZ 2.65Å; E412-R414 IonicContact OE1-NE 2.87Å; E412-R414 PolarHBondContact OE1-NE 3.45Å; E412-R414 IonicContact OE1-NH2 3.08Å; E412-R414 PolarHBondContact OE1-NH2 3.01Å; E412-R414 IonicContact OE2-NE 3.45Å; E412-R414 IonicContact OE2-NH2 2.82Å; R414-F416 HydrophobicContact CB-CE2 4.25Å; R414-F416 HydrophobicContact CB-CZ 4.28Å; R414-K471 VanDerWaalsContact NH2-NZ 3.19Å; R414-Y478 PolarHBondContact NH1-OH 3.44Å
415Y73.5Confident70.7Confident93 Ų9350.2 Ų50.237%0.36528%0.275SS..EExtended strand (participates in β ladder)trans-110.9135.9174.4172.6-100000109.6V144 C392 Y393V144-Y415 HydrophobicContact CG2-CE1 4.48Å; C392-Y415 HydrophobicContact CB-CD2 3.92Å; C392-Y415 HydrophobicContact CB-CE2 3.64Å; C392-Y415 WeakPolarHBondContact O-CA 3.3Å; Y393-Y415 AromaticContact CD1-CD2 3.92Å; Y393-Y415 HydrophobicContact CD1-CD2 3.92Å; Y393-Y415 AromaticContact CE1-CD2 3.46Å; Y393-Y415 HydrophobicContact CE1-CD2 3.46Å; Y393-Y415 VanDerWaalsContact CE1-CD2 3.46Å; Y393-Y415 HydrophobicContact CE1-CE2 4.32Å; Y393-Y415 HydrophobicContact CE1-CG 4.17Å; Y393-Y415 HydrophobicContact CE2-CD2 4.24Å; Y393-Y415 HydrophobicContact CE2-CE2 4.47Å; Y393-Y415 HydrophobicContact CG-CD2 4.48Å; Y393-Y415 AromaticContact CZ-CD2 3.64Å
416F72.2Confident71.6Confident24 Ų2447.3 Ų47.311%0.10526%0.256CS..  trans-112.5151174-60-77.6000110.2C392 L394 R414 S418 I420 I461 L463 I469C392-F416 VanDerWaalsContact CB-O 3.31Å; C392-F416 WeakPolarHBondContact CB-O 3.19Å; C392-F416 PolarHBondContact O-N 2.79Å; L394-F416 HydrophobicContact CB-CE2 3.85Å; L394-F416 HydrophobicContact CD2-CE2 4.26Å; L394-F416 HydrophobicContact CD2-CZ 4.47Å; R414-F416 HydrophobicContact CB-CE2 4.25Å; R414-F416 HydrophobicContact CB-CZ 4.28Å; F416-S418 PolarHBondContact O-N 3.43Å; F416-S418 VanDerWaalsContact O-N 3.09Å; F416-I420 HydrophobicContact CD2-CD1 3.67Å; F416-I420 HydrophobicContact CD2-CG1 3.72Å; F416-I420 HydrophobicContact CE2-CD1 3.78Å; F416-I420 HydrophobicContact CE2-CG1 4.17Å; F416-I461 HydrophobicContact CE1-CD1 4.4Å; F416-I461 HydrophobicContact CE2-CD1 4.42Å; F416-I461 HydrophobicContact CE2-CG2 4.37Å; F416-I461 HydrophobicContact CZ-CD1 3.68Å; F416-I461 HydrophobicContact CZ-CG2 4.18Å; F416-L463 HydrophobicContact CB-CD1 3.96Å; F416-L463 HydrophobicContact CB-CD2 3.78Å; F416-L463 HydrophobicContact CD1-CD1 4.04Å; F416-L463 HydrophobicContact CD1-CD2 4.11Å; F416-L463 HydrophobicContact CD2-CD2 4.25Å; F416-L463 HydrophobicContact CG-CD1 4.25Å; F416-L463 HydrophobicContact CG-CD2 3.78Å; F416-I469 HydrophobicContact CD1-CD1 3.86Å; F416-I469 HydrophobicContact CE1-CD1 3.59Å
417G66.5Low71.9Confident72 Ų7246 Ų4674%0.74225%0.247SC*.SBendtrans-69.8-0.6177.500000114.6
418S71.9Confident71.4Confident19 Ų1942.8 Ų42.813%0.13324%0.236CC..SBendtrans-151.8160.3-176.9-172.50000110.2F416 I420 S465F416-S418 PolarHBondContact O-N 3.43Å; F416-S418 VanDerWaalsContact O-N 3.09Å; S418-I420 PolarHBondContact O-N 3.37Å; S418-S465 VanDerWaalsContact CB-CB 3.43Å; S418-S465 WeakPolarHBondContact CB-OG 3.47Å; S418-S465 WeakPolarHBondContact OG-CB 3.44Å; S418-S465 PolarHBondContact OG-N 3.44Å
419E75.4Confident70.4Confident69 Ų6946.4 Ų46.432%0.32226%0.258SS..  trans-59.8136.6178.5-61.8-178.9-171.900110.6R390 T421 L463 Q464R390-E419 WeakPolarHBondContact CA-OE2 3.15Å; E419-T421 PolarHBondContact O-N 3.41Å; E419-L463 WeakPolarHBondContact O-CA 3.41Å; E419-Q464 HydrophobicContact CB-CB 4.37Å; E419-Q464 PolarHBondContact O-N 2.94Å
420I72.6Confident68.9Low7 Ų749.5 Ų49.54%0.03626%0.264CS..EExtended strand (participates in β ladder)trans-72.9125.3171.2-57.8167.4000107.4Y387 S391 L394 F416 S418 I423 I461 L463Y387-I420 HydrophobicContact CD1-CG2 4.21Å; Y387-I420 HydrophobicContact CD2-CB 3.72Å; Y387-I420 HydrophobicContact CD2-CD1 4.25Å; Y387-I420 HydrophobicContact CD2-CG2 3.82Å; Y387-I420 HydrophobicContact CE1-CG2 4.04Å; Y387-I420 HydrophobicContact CE2-CB 3.87Å; Y387-I420 HydrophobicContact CE2-CG2 3.68Å; Y387-I420 HydrophobicContact CG-CB 4.26Å; Y387-I420 HydrophobicContact CG-CD1 4.06Å; Y387-I420 HydrophobicContact CG-CG2 4.09Å; S391-I420 PolarHBondContact O-N 3.49Å; L394-I420 HydrophobicContact CB-CD1 3.88Å; F416-I420 HydrophobicContact CD2-CD1 3.67Å; F416-I420 HydrophobicContact CD2-CG1 3.72Å; F416-I420 HydrophobicContact CE2-CD1 3.78Å; F416-I420 HydrophobicContact CE2-CG1 4.17Å; S418-I420 PolarHBondContact O-N 3.37Å; I420-I423 HydrophobicContact CD1-CD1 4.46Å; I420-I423 HydrophobicContact CG2-CD1 3.95Å; I420-I423 HydrophobicContact CG2-CG1 3.64Å; I420-I461 HydrophobicContact CG2-CG2 4.24Å; I420-L463 HydrophobicContact CG1-CD2 3.96Å
421T72.4Confident66.9Low43 Ų4351.8 Ų51.826%0.26428%0.283SS..EExtended strand (participates in β ladder)trans-98.4-32.1177.350.30000111.7E419 G462 Q464E419-T421 PolarHBondContact O-N 3.41Å; T421-G462 PolarHBondContact N-O 3.23Å; T421-G462 VanDerWaalsContact OG1-C 3.25Å; T421-G462 PolarHBondContact OG1-O 2.84Å; T421-Q464 HydrophobicContact CG2-CB 3.64Å; T421-Q464 HydrophobicContact CG2-CG 4.18Å
422Y75.3Confident64.8Low27 Ų2753.5 Ų53.511%0.10630%0.299CS..EExtended strand (participates in β ladder)trans-152.3142.4-172.9174.2-102.4000111.3S424 V460 I461 G462 D491 A492Y422-S424 VanDerWaalsContact CE1-CB 3.49Å; Y422-S424 WeakPolarHBondContact OH-CB 3.36Å; Y422-S424 PolarHBondContact OH-OG 3.33Å; Y422-V460 HydrophobicContact CE1-CB 4.47Å; Y422-V460 HydrophobicContact CE1-CG1 4.32Å; Y422-I461 WeakPolarHBondContact O-CA 3.37Å; Y422-G462 PolarHBondContact N-O 2.9Å; Y422-G462 PolarHBondContact O-N 2.97Å; Y422-D491 WeakPolarHBondContact CD2-OD1 3.36Å; Y422-D491 WeakPolarHBondContact CE2-OD1 3.47Å; Y422-A492 HydrophobicContact CD1-CB 4.16Å; Y422-A492 HydrophobicContact CE1-CB 4.26Å; Y422-A492 WeakPolarHBondContact CE1-O 3.49Å; Y422-A492 PolarHBondContact OH-O 2.72Å
423I77.2Confident62.8Low13 Ų1356 Ų567%0.06731%0.314CS..EExtended strand (participates in β ladder)trans-136.9137.6165.7-62.8-171.5000108.4E357 Y387 L394 I420 L459 V460 I461E357-I423 HydrophobicContact CB-CG2 4.33Å; E357-I423 HydrophobicContact CG-CG2 4.11Å; Y387-I423 HydrophobicContact CD1-CB 4.49Å; Y387-I423 HydrophobicContact CD1-CD1 3.4Å; Y387-I423 HydrophobicContact CD1-CG1 3.9Å; Y387-I423 HydrophobicContact CE1-CB 3.98Å; Y387-I423 HydrophobicContact CE1-CD1 3.71Å; Y387-I423 HydrophobicContact CE1-CG1 3.63Å; Y387-I423 HydrophobicContact CG-CD1 4.21Å; L394-I423 HydrophobicContact CD1-CD1 3.3Å; L394-I423 HydrophobicContact CD2-CD1 3.88Å; L394-I423 HydrophobicContact CG-CD1 4.19Å; I420-I423 HydrophobicContact CD1-CD1 4.46Å; I420-I423 HydrophobicContact CG2-CD1 3.95Å; I420-I423 HydrophobicContact CG2-CG1 3.64Å; I423-L459 HydrophobicContact CG2-CD1 3.58Å; I423-V460 VanDerWaalsContact CA-O 3.3Å; I423-V460 WeakPolarHBondContact CA-O 3.4Å; I423-I461 HydrophobicContact CG1-CG1 4.43Å; I423-I461 HydrophobicContact CG1-CG2 4.33Å
424S76.7Confident60.6Low18 Ų1856.9 Ų56.913%0.12633%0.327CS..EExtended strand (participates in β ladder)trans-145.2151.5168.9174.80000111.6Y422 V460Y422-S424 VanDerWaalsContact CE1-CB 3.49Å; Y422-S424 WeakPolarHBondContact OH-CB 3.36Å; Y422-S424 PolarHBondContact OH-OG 3.33Å; S424-V460 PolarHBondContact N-O 2.97Å; S424-V460 PolarHBondContact O-N 3.22Å
425V73.2Confident58.5Low8 Ų862 Ų625%0.04836%0.358CS..EExtended strand (participates in β ladder)trans-113.6116.2174179.30000108.2E357 L359 P360 Y427 Y458 L459 L473E357-V425 HydrophobicContact CB-CG2 3.78Å; E357-V425 HydrophobicContact CG-CG2 4.34Å; L359-V425 HydrophobicContact CD2-CG2 3.88Å; P360-V425 HydrophobicContact CG-CG1 4.24Å; V425-Y427 HydrophobicContact CB-CE2 4.35Å; V425-Y427 HydrophobicContact CG1-CD1 4.39Å; V425-Y427 HydrophobicContact CG1-CE1 3.82Å; V425-Y427 HydrophobicContact CG1-CE2 4.05Å; V425-Y458 CarbonylContact C-O 3.54Å; V425-Y458 WeakPolarHBondContact CA-O 3.31Å; V425-L459 HydrophobicContact CG2-CD1 3.83Å; V425-L473 HydrophobicContact CG1-CD1 4.13Å
426I72.8Confident56.3Low32 Ų3265.9 Ų65.916%0.16438%0.379CS..EExtended strand (participates in β ladder)trans-94.4120.9177.2-54.4-55.1000108.8N457 Y458 V460 L494I426-N457 CarbonylContact O-C 3.52Å; I426-N457 VanDerWaalsContact O-CA 3.26Å; I426-N457 WeakPolarHBondContact O-CA 3.43Å; I426-Y458 PolarHBondContact N-O 3.45Å; I426-Y458 PolarHBondContact O-N 2.87Å; I426-V460 HydrophobicContact CG1-CG2 4.31Å; I426-L494 WeakPolarHBondContact CD1-O 3.47Å; I426-L494 HydrophobicContact CG1-CB 4Å; I426-L494 HydrophobicContact CG1-CD2 4.28Å
427Y65.9Low54.1Low79 Ų7970.5 Ų70.531%0.3141%0.41SS..EExtended strand (participates in β ladder)trans-96114.2174.7-53.8-85.6000108.9P46 F358 P360 V425 S429 N457P46-Y427 HydrophobicContact CB-CE1 4.4Å; P46-Y427 HydrophobicContact CG-CD1 4.5Å; P46-Y427 HydrophobicContact CG-CE1 3.68Å; P46-Y427 HydrophobicContact CG-CE2 3.8Å; P46-Y427 WeakPolarHBondContact CG-OH 3.45Å; F358-Y427 PolarHBondContact O-OH 3.03Å; P360-Y427 HydrophobicContact CB-CD1 4.27Å; P360-Y427 HydrophobicContact CB-CE1 3.85Å; P360-Y427 HydrophobicContact CG-CD1 3.9Å; P360-Y427 HydrophobicContact CG-CE1 3.51Å; V425-Y427 HydrophobicContact CB-CE2 4.35Å; V425-Y427 HydrophobicContact CG1-CD1 4.39Å; V425-Y427 HydrophobicContact CG1-CE1 3.82Å; V425-Y427 HydrophobicContact CG1-CE2 4.05Å; Y427-S429 PolarHBondContact O-N 3.37Å; Y427-S429 VanDerWaalsContact O-N 3.15Å; Y427-N457 WeakPolarHBondContact CA-OD1 3.27Å
428S61.3Low52.4Low38 Ų3872.9 Ų72.927%0.26642%0.415SS..  trans-75.4105.5174.9-175.70000109.7N456S428-N456 WeakPolarHBondContact CB-O 3.34Å
429S45.9Very low50.4Low92 Ų9278.4 Ų78.464%0.64344%0.442SS*.  trans-99.787.5173.257.60000110.8Y427 S431Y427-S429 PolarHBondContact O-N 3.37Å; Y427-S429 VanDerWaalsContact O-N 3.15Å; S429-S431 PolarHBondContact O-N 2.93Å
430R39.1Very low48.2Very low127 Ų12781.5 Ų81.548%0.47946%0.46SS..  trans-79.1114.6154.9-95.2-173.6177.9-177.65.1109V432 N453 A498R430-V432 PolarHBondContact O-N 3.44Å; R430-V432 VanDerWaalsContact O-N 3.09Å; R430-N453 PolarHBondContact NH1-OD1 3.32Å; R430-A498 VanDerWaalsContact NH2-CA 3.28Å
431S31.3Very low46.3Very low95 Ų9587.8 Ų87.866%0.66449%0.494SS*.  trans-59.5109.9156.259.70000107S429 N433S429-S431 PolarHBondContact O-N 2.93Å; S431-N433 PolarHBondContact O-N 2.88Å
432V26.5Very low44.2Very low111 Ų11194.8 Ų94.867%0.67352%0.521SS*.  trans-66.392.2165.6179.60000105.4R430 A434R430-V432 PolarHBondContact O-N 3.44Å; R430-V432 VanDerWaalsContact O-N 3.09Å; V432-A434 PolarHBondContact O-N 3.3Å
433N26.6Very low42.2Very low109 Ų109101.5 Ų101.558%0.58355%0.553SS**  trans-66.885.1156.9-77.1-11.8000105.5S431 N435S431-N433 PolarHBondContact O-N 2.88Å; N433-N435 PolarHBondContact O-N 2.91Å
434A25.1Very low40Very low72 Ų72107.9 Ų107.960%0.59559%0.587SS**THydrogen-bonded Turntrans-57.3118.3154.600000105.5V432V432-A434 PolarHBondContact O-N 3.3Å
435N26.7Very low37.8Very low155 Ų155114.4 Ų114.483%0.82962%0.62SS**THydrogen-bonded Turntrans12226.7172.3-56.9-9.5000117.4N433N433-N435 PolarHBondContact O-N 2.91Å
436E27.6Very low35.6Very low174 Ų174119.7 Ų119.781%0.81365%0.654SS**  trans-98.986.2153.6-78.4-177.7-171.900109.5S438E436-S438 PolarHBondContact O-N 3.47Å; E436-S438 VanDerWaalsContact O-N 3.16Å
437T26.1Very low33.5Very low121 Ų121127.2 Ų127.274%0.74269%0.686SS**  trans-63.2101.3161.440.10000108.6I439T437-I439 PolarHBondContact O-N 3.29Å; T437-I439 VanDerWaalsContact O-N 3.16Å
438S30.6Very low31.8Very low122 Ų122131.3 Ų131.385%0.85371%0.706SS**  trans-70.7102.5164.3590000108.6E436E436-S438 PolarHBondContact O-N 3.47Å; E436-S438 VanDerWaalsContact O-N 3.16Å
439I30.1Very low30.3Very low135 Ų135136.6 Ų136.669%0.69273%0.73SS**  trans-86128.6163.2-67.4171.5000106.9T437T437-I439 PolarHBondContact O-N 3.29Å; T437-I439 VanDerWaalsContact O-N 3.16Å
440D29.9Very low29.6Very low133 Ų133137.6 Ų137.671%0.71173%0.728SS**  trans65.5143.5163.1-68.5-19.9000117.5
441D31.6Very low29.5Very low139 Ų139137.3 Ų137.374%0.74374%0.735SS**  cis-154.1161.224.9-121.8-34.9000111.5E443D441-E443 PolarHBondContact O-N 2.97Å
442K29.7Very low29.8Very low190 Ų190136.1 Ų136.183%0.82672%0.721SS**  trans-51.5125.6176.8-64.1168.2179.51690112
443E31.9Very low30.3Very low169 Ų169137.3 Ų137.379%0.7972%0.723SS**  164.5129.2125.5-90.4178.1-17700111.8D441D441-E443 PolarHBondContact O-N 2.97Å
444N31.7Very low31Very low146 Ų146135.2 Ų135.278%0.78172%0.717SS**  trans70.9109.1157.9-59.2-37.4000119.9
445L29.8Very low32.4Very low155 Ų155140.8 Ų140.881%0.81272%0.723SS**  trans-39.5143.7166.8-88.982000113.6K447L445-K447 HydrophobicContact CD2-CG 4.5Å
446P27.4Very low34.1Very low119 Ų119134.2 Ų134.277%0.77369%0.688SS**  -123.4150.9102.634.5-29.4000112K448P446-K448 PolarHBondContact O-N 3.28Å
447K29.8Very low36.3Very low191 Ų191127 Ų12783%0.8365%0.654SS**  trans-54.395.9173.9-75174.8175.7174.80110.8L445 L449L445-K447 HydrophobicContact CD2-CG 4.5Å; K447-L449 PolarHBondContact O-N 3.4Å
448K29.3Very low38.7Very low165 Ų165122.1 Ų122.172%0.71762%0.623SS**  trans1494.4148.5-138.4-179.9-179.1-169.30115.8P446 D450P446-K448 PolarHBondContact O-N 3.28Å; K448-D450 WeakPolarHBondContact CE-OD1 3.49Å; K448-D450 IonicContact NZ-OD1 2.68Å; K448-D450 PolarHBondContact O-N 3.33Å; K448-D450 VanDerWaalsContact O-N 3.12Å
449L30Very low41.1Very low148 Ų148116.5 Ų116.578%0.77558%0.583SS**  trans-7586.7164.8-140.191.5000107.9K447 L451K447-L449 PolarHBondContact O-N 3.4Å; L449-L451 PolarHBondContact O-N 2.99Å
450D31.9Very low43.6Very low114 Ų114110.1 Ų110.161%0.6155%0.55SS**THydrogen-bonded Turntrans-72.517.8-178.2-88.1-26.1000113.9K448K448-D450 WeakPolarHBondContact CE-OD1 3.49Å; K448-D450 IonicContact NZ-OD1 2.68Å; K448-D450 PolarHBondContact O-N 3.33Å; K448-D450 VanDerWaalsContact O-N 3.12Å
451L35.9Very low46.2Very low120 Ų120104 Ų10463%0.62852%0.517SS*.THydrogen-bonded Turntrans-101.8-2.8-160.2-109.285.4000118.4L449L449-L451 PolarHBondContact O-N 2.99Å
452I38.9Very low48.6Very low71 Ų7197.3 Ų97.336%0.36448%0.482SS..SBendtrans-120.27.8-175.7-50.4174.6000112.6E535I452-E535 VanDerWaalsContact CD1-OE2 3.28Å; I452-E535 WeakPolarHBondContact CD1-OE2 3.43Å
453N35.5Very low51.1Low135 Ų13588.5 Ų88.572%0.72244%0.444SS*.  trans-99.84.8-178.2-92.3-14.4000115.1R430R430-N453 PolarHBondContact NH1-OD1 3.32Å
454S42.4Very low53.2Low65 Ų6583.7 Ų83.746%0.45542%0.421SS..SBendtrans-88135.8173.444.90000111.3N456S454-N456 PolarHBondContact O-N 3.4Å; S454-N456 PolarHBondContact OG-ND2 2.91Å; S454-N456 PolarHBondContact OG-OD1 2.99Å
455R54.2Low55.4Low190 Ų19078.4 Ų78.472%0.71740%0.396SS*.  trans-61.280.6172.8-69.9178.4177.1171-1.2110Q474R455-Q474 PolarHBondContact O-NE2 2.85Å
456N61.8Low57.9Low16 Ų1673.8 Ų73.89%0.08637%0.367CS..  trans-95131.3-176.8-69.3-16.9000110.4S428 S454 Y458 E472S428-N456 WeakPolarHBondContact CB-O 3.34Å; S454-N456 PolarHBondContact O-N 3.4Å; S454-N456 PolarHBondContact OG-ND2 2.91Å; S454-N456 PolarHBondContact OG-OD1 2.99Å; N456-Y458 HydrophobicContact CB-CE2 3.62Å; N456-Y458 WeakPolarHBondContact O-CE2 3.31Å; N456-E472 HydrophobicContact CB-CG 4.11Å; N456-E472 PolarHBondContact ND2-OE1 3.39Å; N456-E472 PolarHBondContact OD1-OE1 3.35Å
457N73.3Confident60.6Low22 Ų2270 Ų7012%0.11834%0.341CS..EExtended strand (participates in β ladder)trans-107.6142.2177-61-41.5000106.7P360 I426 Y427 L473 Q474P360-N457 VanDerWaalsContact CB-ND2 3.33Å; P360-N457 WeakPolarHBondContact CB-ND2 3.43Å; P360-N457 HydrophobicContact CG-CB 3.51Å; P360-N457 WeakPolarHBondContact CG-ND2 3.32Å; I426-N457 CarbonylContact O-C 3.52Å; I426-N457 VanDerWaalsContact O-CA 3.26Å; I426-N457 WeakPolarHBondContact O-CA 3.43Å; Y427-N457 WeakPolarHBondContact CA-OD1 3.27Å; N457-L473 HydrophobicContact CB-CB 4.43Å; N457-L473 HydrophobicContact CB-CD1 3.99Å; N457-L473 WeakPolarHBondContact O-CB 3.22Å; N457-L473 PolarHBondContact O-N 2.71Å; N457-Q474 VanDerWaalsContact CG-NE2 3.34Å; N457-Q474 VanDerWaalsContact N-CD 3.27Å; N457-Q474 PolarHBondContact ND2-NE2 2.79Å; N457-Q474 PolarHBondContact O-OE1 2.81Å
458Y76.7Confident63.1Low20 Ų2060.9 Ų60.98%0.07830%0.301CS..EExtended strand (participates in β ladder)trans-123.1134.6-172.3-64.9-100.3000109.8V425 I426 N456 I470 K471 E472 L479 L494 I496V425-Y458 CarbonylContact C-O 3.54Å; V425-Y458 WeakPolarHBondContact CA-O 3.31Å; I426-Y458 PolarHBondContact N-O 3.45Å; I426-Y458 PolarHBondContact O-N 2.87Å; N456-Y458 HydrophobicContact CB-CE2 3.62Å; N456-Y458 WeakPolarHBondContact O-CE2 3.31Å; Y458-I470 HydrophobicContact CD1-CG2 3.92Å; Y458-K471 CarbonylContact C-O 3.59Å; Y458-K471 WeakPolarHBondContact CA-O 3.47Å; Y458-E472 HydrophobicContact CD1-CB 4.17Å; Y458-E472 HydrophobicContact CD1-CG 4.49Å; Y458-E472 HydrophobicContact CE1-CB 3.94Å; Y458-E472 HydrophobicContact CE1-CG 4Å; Y458-L479 HydrophobicContact CD1-CD1 4.24Å; Y458-L479 HydrophobicContact CE1-CD1 4.08Å; Y458-L479 HydrophobicContact CE1-CG 4.38Å; Y458-L494 HydrophobicContact CG-CD2 4.28Å; Y458-I496 HydrophobicContact CD1-CD1 4.19Å; Y458-I496 HydrophobicContact CD2-CD1 3.03Å; Y458-I496 HydrophobicContact CE1-CD1 4.21Å; Y458-I496 HydrophobicContact CE2-CD1 3.09Å; Y458-I496 HydrophobicContact CG-CD1 3.62Å
459L82.6Confident65.8Low3 Ų354 Ų542%0.01627%0.272CS..EExtended strand (participates in β ladder)trans-98.1118.8169175.466.8000108.3L359 I423 V425 I461 I470 K471 L473L359-L459 HydrophobicContact CD2-CD1 4.1Å; L359-L459 HydrophobicContact CD2-CD2 4.3Å; I423-L459 HydrophobicContact CG2-CD1 3.58Å; V425-L459 HydrophobicContact CG2-CD1 3.83Å; L459-I461 HydrophobicContact CD2-CD1 4.07Å; L459-I461 HydrophobicContact CD2-CG1 4.39Å; L459-I461 HydrophobicContact CG-CD1 4.29Å; L459-I461 HydrophobicContact CG-CG1 4.06Å; L459-I470 WeakPolarHBondContact O-CA 3.4Å; L459-K471 HydrophobicContact CB-CB 4.48Å; L459-K471 PolarHBondContact N-O 3.49Å; L459-K471 PolarHBondContact O-N 3.21Å; L459-L473 HydrophobicContact CB-CD2 3.83Å; L459-L473 HydrophobicContact CB-CG 4.25Å
460V82.5Confident68.4Low1 Ų147 Ų471%0.00624%0.235CC..EExtended strand (participates in β ladder)trans-104.5129.3176.8-172.10000108.2Y422 I423 S424 I426 V468 I469 I470 L494Y422-V460 HydrophobicContact CE1-CB 4.47Å; Y422-V460 HydrophobicContact CE1-CG1 4.32Å; I423-V460 VanDerWaalsContact CA-O 3.3Å; I423-V460 WeakPolarHBondContact CA-O 3.4Å; S424-V460 PolarHBondContact N-O 2.97Å; S424-V460 PolarHBondContact O-N 3.22Å; I426-V460 HydrophobicContact CG1-CG2 4.31Å; V460-V468 HydrophobicContact CG1-CG1 3.84Å; V460-I469 CarbonylContact C-O 3.45Å; V460-I469 WeakPolarHBondContact CA-O 3.47Å; V460-I470 HydrophobicContact CG1-CG1 4.13Å; V460-I470 HydrophobicContact CG2-CG1 4.25Å; V460-I470 HydrophobicContact CG2-CG2 4.49Å; V460-L494 HydrophobicContact CG2-CB 3.77Å; V460-L494 HydrophobicContact CG2-CD2 3.67Å; V460-L494 HydrophobicContact CG2-CG 4.32Å
461I84.4Confident70.7Confident4 Ų443.3 Ų43.32%0.02121%0.214CC..EExtended strand (participates in β ladder)trans-127118.4178.8-53.2175.6000107.9L394 F416 I420 Y422 I423 L459 L463 V468 I469L394-I461 HydrophobicContact CD2-CD1 3.82Å; F416-I461 HydrophobicContact CE1-CD1 4.4Å; F416-I461 HydrophobicContact CE2-CD1 4.42Å; F416-I461 HydrophobicContact CE2-CG2 4.37Å; F416-I461 HydrophobicContact CZ-CD1 3.68Å; F416-I461 HydrophobicContact CZ-CG2 4.18Å; I420-I461 HydrophobicContact CG2-CG2 4.24Å; Y422-I461 WeakPolarHBondContact O-CA 3.37Å; I423-I461 HydrophobicContact CG1-CG1 4.43Å; I423-I461 HydrophobicContact CG1-CG2 4.33Å; L459-I461 HydrophobicContact CD2-CD1 4.07Å; L459-I461 HydrophobicContact CD2-CG1 4.39Å; L459-I461 HydrophobicContact CG-CD1 4.29Å; L459-I461 HydrophobicContact CG-CG1 4.06Å; I461-L463 HydrophobicContact CG2-CD2 4.09Å; I461-V468 WeakPolarHBondContact O-CA 3.38Å; I461-I469 HydrophobicContact CB-CB 4.34Å; I461-I469 PolarHBondContact N-O 3.39Å; I461-I469 PolarHBondContact O-N 3.37Å
462G82.1Confident72.7Confident0 Ų038.7 Ų38.70%019%0.189CC..EExtended strand (participates in β ladder)trans-98.4129.2173.400000111.1T421 Y422T421-G462 PolarHBondContact N-O 3.23Å; T421-G462 VanDerWaalsContact OG1-C 3.25Å; T421-G462 PolarHBondContact OG1-O 2.84Å; Y422-G462 PolarHBondContact N-O 2.9Å; Y422-G462 PolarHBondContact O-N 2.97Å
463L81.9Confident74.4Confident4 Ų437.1 Ų37.12%0.02118%0.181CC..EExtended strand (participates in β ladder)trans-107145.9175.3-56.8-175.7000110.9F416 E419 I420 I461 S465 R466 L467 I469F416-L463 HydrophobicContact CB-CD1 3.96Å; F416-L463 HydrophobicContact CB-CD2 3.78Å; F416-L463 HydrophobicContact CD1-CD1 4.04Å; F416-L463 HydrophobicContact CD1-CD2 4.11Å; F416-L463 HydrophobicContact CD2-CD2 4.25Å; F416-L463 HydrophobicContact CG-CD1 4.25Å; F416-L463 HydrophobicContact CG-CD2 3.78Å; E419-L463 WeakPolarHBondContact O-CA 3.41Å; I420-L463 HydrophobicContact CG1-CD2 3.96Å; I461-L463 HydrophobicContact CG2-CD2 4.09Å; L463-S465 PolarHBondContact O-N 2.8Å; L463-S465 VanDerWaalsContact O-N 3.13Å; L463-R466 PolarHBondContact O-N 3.34Å; L463-L467 HydrophobicContact CB-CB 4.29Å; L463-L467 HydrophobicContact CD1-CB 4.21Å; L463-L467 HydrophobicContact CD1-CD2 3.99Å; L463-L467 HydrophobicContact CG-CB 4.49Å; L463-L467 PolarHBondContact N-O 2.88Å; L463-I469 HydrophobicContact CD1-CD1 4.25Å
464Q75.7Confident75.9Confident68 Ų6833.8 Ų33.832%0.31816%0.161SC..THydrogen-bonded Turntrans-59.4-27.1176.2-165.6-176.516.900112.2E419 T421 R466E419-Q464 HydrophobicContact CB-CB 4.37Å; E419-Q464 PolarHBondContact O-N 2.94Å; T421-Q464 HydrophobicContact CG2-CB 3.64Å; T421-Q464 HydrophobicContact CG2-CG 4.18Å; Q464-R466 PolarHBondContact O-N 2.93Å
465S77.6Confident77.1Confident35 Ų3533.3 Ų33.325%0.24516%0.158CC..THydrogen-bonded Turntrans-69.818.7171.866.40000114.4S418 L463 L467 Y483S418-S465 VanDerWaalsContact CB-CB 3.43Å; S418-S465 WeakPolarHBondContact CB-OG 3.47Å; S418-S465 WeakPolarHBondContact OG-CB 3.44Å; S418-S465 PolarHBondContact OG-N 3.44Å; L463-S465 PolarHBondContact O-N 2.8Å; L463-S465 VanDerWaalsContact O-N 3.13Å; S465-L467 PolarHBondContact O-N 2.86Å; S465-Y483 VanDerWaalsContact O-CE2 3.23Å; S465-Y483 WeakPolarHBondContact O-CE2 3.13Å
466R82.3Confident77.9Confident58 Ų5825.7 Ų25.722%0.21914%0.139CC..SBendtrans75.61.1174.9-49.8-167-170.2169.82.2115.3L463 Q464 Y483 T484 G487L463-R466 PolarHBondContact O-N 3.34Å; Q464-R466 PolarHBondContact O-N 2.93Å; R466-Y483 HydrophobicContact CB-CD2 4.11Å; R466-Y483 HydrophobicContact CB-CE1 4.13Å; R466-Y483 HydrophobicContact CB-CE2 3.73Å; R466-Y483 HydrophobicContact CB-CG 4.49Å; R466-Y483 WeakPolarHBondContact O-CA 3.16Å; R466-T484 VanDerWaalsContact CA-OG1 3.32Å; R466-T484 WeakPolarHBondContact CA-OG1 3.45Å; R466-T484 WeakPolarHBondContact CB-OG1 3.45Å; R466-T484 VanDerWaalsContact CD-O 3.26Å; R466-T484 WeakPolarHBondContact CD-O 3.34Å; R466-T484 PolarHBondContact O-N 2.74Å; R466-T484 PolarHBondContact O-OG1 3.02Å; R466-G487 WeakPolarHBondContact CD-O 3.5Å; R466-G487 WeakPolarHBondContact CG-O 3.45Å; R466-G487 PolarHBondContact NE-O 2.78Å
467L83.1Confident78.4Confident40 Ų4032.7 Ų32.721%0.20916%0.164CC..EExtended strand (participates in β ladder)trans-89.4132.5-176.4-170.372.6000110.7L463 S465 I469 L481 F482L463-L467 HydrophobicContact CB-CB 4.29Å; L463-L467 HydrophobicContact CD1-CB 4.21Å; L463-L467 HydrophobicContact CD1-CD2 3.99Å; L463-L467 HydrophobicContact CG-CB 4.49Å; L463-L467 PolarHBondContact N-O 2.88Å; S465-L467 PolarHBondContact O-N 2.86Å; L467-I469 HydrophobicContact CD2-CD1 4.01Å; L467-I469 HydrophobicContact CD2-CG1 3.87Å; L467-I469 HydrophobicContact CG-CG1 4.1Å; L467-L481 HydrophobicContact CD1-CB 4.19Å; L467-F482 CarbonylContact C-O 3.53Å; L467-F482 WeakPolarHBondContact CA-O 3.37Å
468V83.9Confident78.7Confident0 Ų036.8 Ų36.80%018%0.178CC..EExtended strand (participates in β ladder)trans-112123.6167.9-175.90000108.6V460 I461 I470 F482 L489 L503 T505V460-V468 HydrophobicContact CG1-CG1 3.84Å; I461-V468 WeakPolarHBondContact O-CA 3.38Å; V468-I470 HydrophobicContact CG1-CD1 4.41Å; V468-I470 HydrophobicContact CG1-CG1 4.18Å; V468-F482 HydrophobicContact CB-CB 4.26Å; V468-F482 HydrophobicContact CB-CD1 4.22Å; V468-F482 HydrophobicContact CG2-CD1 4.08Å; V468-F482 PolarHBondContact N-O 3.35Å; V468-F482 PolarHBondContact O-N 2.94Å; V468-F482 VanDerWaalsContact O-N 3.13Å; V468-L489 HydrophobicContact CG2-CD1 4.22Å; V468-L489 HydrophobicContact CG2-CD2 3.66Å; V468-L503 HydrophobicContact CB-CD2 4.3Å; V468-L503 HydrophobicContact CG1-CD1 4.13Å; V468-L503 HydrophobicContact CG1-CD2 4.09Å; V468-T505 HydrophobicContact CG2-CG2 4.36Å
469I85.6Confident78.8Confident19 Ų1937.2 Ų37.210%0.09718%0.182CC..EExtended strand (participates in β ladder)trans-109.6125.8178.3-53172.8000107.7F416 V460 I461 L463 L467 Y478 L481F416-I469 HydrophobicContact CD1-CD1 3.86Å; F416-I469 HydrophobicContact CE1-CD1 3.59Å; V460-I469 CarbonylContact C-O 3.45Å; V460-I469 WeakPolarHBondContact CA-O 3.47Å; I461-I469 HydrophobicContact CB-CB 4.34Å; I461-I469 PolarHBondContact N-O 3.39Å; I461-I469 PolarHBondContact O-N 3.37Å; L463-I469 HydrophobicContact CD1-CD1 4.25Å; L467-I469 HydrophobicContact CD2-CD1 4.01Å; L467-I469 HydrophobicContact CD2-CG1 3.87Å; L467-I469 HydrophobicContact CG-CG1 4.1Å; I469-Y478 HydrophobicContact CG2-CD1 3.89Å; I469-Y478 HydrophobicContact CG2-CE1 4.12Å; I469-L481 HydrophobicContact CB-CD2 4.19Å; I469-L481 HydrophobicContact CG1-CD2 3.77Å; I469-L481 HydrophobicContact CG2-CD2 4.08Å
470I84.6Confident78.7Confident1 Ų138.7 Ų38.71%0.00519%0.191CC..EExtended strand (participates in β ladder)trans-120.2121.4177-58.8154.5000108.8Y458 L459 V460 V468 Y478 L479 L494 L503 W540Y458-I470 HydrophobicContact CD1-CG2 3.92Å; L459-I470 WeakPolarHBondContact O-CA 3.4Å; V460-I470 HydrophobicContact CG1-CG1 4.13Å; V460-I470 HydrophobicContact CG2-CG1 4.25Å; V460-I470 HydrophobicContact CG2-CG2 4.49Å; V468-I470 HydrophobicContact CG1-CD1 4.41Å; V468-I470 HydrophobicContact CG1-CG1 4.18Å; I470-Y478 WeakPolarHBondContact O-CA 3.41Å; I470-L479 HydrophobicContact CB-CB 4.13Å; I470-L479 HydrophobicContact CB-CD1 4.17Å; I470-L479 HydrophobicContact CB-CG 4.37Å; I470-L479 HydrophobicContact CG2-CB 4.34Å; I470-L479 HydrophobicContact CG2-CD1 3.59Å; I470-L479 HydrophobicContact CG2-CG 4.02Å; I470-L479 PolarHBondContact O-N 2.85Å; I470-L494 HydrophobicContact CD1-CD1 3.85Å; I470-L494 HydrophobicContact CG2-CD2 3.91Å; I470-L503 HydrophobicContact CD1-CD1 4.37Å; I470-L503 HydrophobicContact CD1-CD2 4.33Å; I470-W540 HydrophobicContact CD1-CH2 3.8Å; I470-W540 HydrophobicContact CD1-CZ2 3.46Å; I470-W540 VanDerWaalsContact CD1-CZ2 3.46Å
471K81Confident78.7Confident37 Ų3743.3 Ų43.316%0.16122%0.216CC..EExtended strand (participates in β ladder)trans-115.7124.7179.7-173.3-174.2179.3-168.80110R414 Y458 L459 L473 R477 Y478R414-K471 VanDerWaalsContact NH2-NZ 3.19Å; Y458-K471 CarbonylContact C-O 3.59Å; Y458-K471 WeakPolarHBondContact CA-O 3.47Å; L459-K471 HydrophobicContact CB-CB 4.48Å; L459-K471 PolarHBondContact N-O 3.49Å; L459-K471 PolarHBondContact O-N 3.21Å; K471-L473 PolarHBondContact O-N 2.91Å; K471-R477 CarbonylContact C-O 3.52Å; K471-Y478 HydrophobicContact CB-CD1 3.85Å; K471-Y478 HydrophobicContact CB-CE1 3.79Å; K471-Y478 HydrophobicContact CD-CE1 3.85Å; K471-Y478 HydrophobicContact CG-CD1 4.05Å; K471-Y478 HydrophobicContact CG-CE1 3.77Å
472E77.5Confident78.5Confident24 Ų2443.8 Ų43.811%0.11222%0.217CC..EExtended strand (participates in β ladder)trans-72.6121.8167.2-169.8-170.4166.100108.9N456 Y458 S475 G476 R477N456-E472 HydrophobicContact CB-CG 4.11Å; N456-E472 PolarHBondContact ND2-OE1 3.39Å; N456-E472 PolarHBondContact OD1-OE1 3.35Å; Y458-E472 HydrophobicContact CD1-CB 4.17Å; Y458-E472 HydrophobicContact CD1-CG 4.49Å; Y458-E472 HydrophobicContact CE1-CB 3.94Å; Y458-E472 HydrophobicContact CE1-CG 4Å; E472-S475 WeakPolarHBondContact CG-OG 3.44Å; E472-S475 PolarHBondContact OE1-OG 3.21Å; E472-S475 WeakPolarHBondContact OE2-CB 3.42Å; E472-S475 PolarHBondContact OE2-OG 3.47Å; E472-G476 CarbonylContact O-C 3.59Å; E472-G476 WeakPolarHBondContact O-CA 3.45Å; E472-G476 PolarHBondContact O-N 2.68Å; E472-R477 WeakPolarHBondContact CB-O 3.38Å; E472-R477 PolarHBondContact N-O 3.07Å
473L73.9Confident78.5Confident38 Ų3849.1 Ų49.120%0.19924%0.239CC..THydrogen-bonded Turntrans-75.5-34.7-170.2-69.9176.6000113.1L359 P360 V425 N457 L459 K471L359-L473 HydrophobicContact CD2-CD1 4.16Å; L359-L473 HydrophobicContact CD2-CD2 4.15Å; P360-L473 HydrophobicContact CG-CD1 3.74Å; V425-L473 HydrophobicContact CG1-CD1 4.13Å; N457-L473 HydrophobicContact CB-CB 4.43Å; N457-L473 HydrophobicContact CB-CD1 3.99Å; N457-L473 WeakPolarHBondContact O-CB 3.22Å; N457-L473 PolarHBondContact O-N 2.71Å; L459-L473 HydrophobicContact CB-CD2 3.83Å; L459-L473 HydrophobicContact CB-CG 4.25Å; K471-L473 PolarHBondContact O-N 2.91Å
474Q67.6Low78.2Confident64 Ų6449 Ų4930%0.29924%0.238SC..THydrogen-bonded Turntrans-73.8-49.4-177.2-7176.3-1.600111.5R455 N457R455-Q474 PolarHBondContact O-NE2 2.85Å; N457-Q474 VanDerWaalsContact CG-NE2 3.34Å; N457-Q474 VanDerWaalsContact N-CD 3.27Å; N457-Q474 PolarHBondContact ND2-NE2 2.79Å; N457-Q474 PolarHBondContact O-OE1 2.81Å
475S67.9Low77.8Confident56 Ų5652.8 Ų52.839%0.39226%0.255SS..THydrogen-bonded Turntrans-84.6-18.8-178.676.20000112.6E472 R477E472-S475 WeakPolarHBondContact CG-OG 3.44Å; E472-S475 PolarHBondContact OE1-OG 3.21Å; E472-S475 WeakPolarHBondContact OE2-CB 3.42Å; E472-S475 PolarHBondContact OE2-OG 3.47Å; S475-R477 PolarHBondContact O-N 3.19Å; S475-R477 WeakPolarHBondContact OG-CB 3.5Å; S475-R477 VanDerWaalsContact OG-CG 3.25Å; S475-R477 WeakPolarHBondContact OG-CG 3.42Å; S475-R477 PolarHBondContact OG-N 2.83Å
476G69.7Low77.2Confident30 Ų3053.4 Ų53.431%0.30926%0.256SS..  trans71.41.3-169.800000114.2E472E472-G476 CarbonylContact O-C 3.59Å; E472-G476 WeakPolarHBondContact O-CA 3.45Å; E472-G476 PolarHBondContact O-N 2.68Å
477R71.8Confident76.6Confident163 Ų16351 Ų5162%0.61525%0.249SC*.PPolyproline II helixtrans-71149.5-178.6-66.2176.4177.2-173.4-1110.9K471 E472 S475K471-R477 CarbonylContact C-O 3.52Å; E472-R477 WeakPolarHBondContact CB-O 3.38Å; E472-R477 PolarHBondContact N-O 3.07Å; S475-R477 PolarHBondContact O-N 3.19Å; S475-R477 WeakPolarHBondContact OG-CB 3.5Å; S475-R477 VanDerWaalsContact OG-CG 3.25Å; S475-R477 WeakPolarHBondContact OG-CG 3.42Å; S475-R477 PolarHBondContact OG-N 2.83Å
478Y79.8Confident76Confident108 Ų10850.4 Ų50.442%0.42425%0.249SC..BIsolated β-bridgetrans-98.2136.9169.9-62.9-90.7000108.8R414 I469 I470 K471R414-Y478 PolarHBondContact NH1-OH 3.44Å; I469-Y478 HydrophobicContact CG2-CD1 3.89Å; I469-Y478 HydrophobicContact CG2-CE1 4.12Å; I470-Y478 WeakPolarHBondContact O-CA 3.41Å; K471-Y478 HydrophobicContact CB-CD1 3.85Å; K471-Y478 HydrophobicContact CB-CE1 3.79Å; K471-Y478 HydrophobicContact CD-CE1 3.85Å; K471-Y478 HydrophobicContact CG-CD1 4.05Å; K471-Y478 HydrophobicContact CG-CE1 3.77Å
479L80.4Confident75.5Confident28 Ų2850.6 Ų50.615%0.14725%0.25CC..PPolyproline II helixtrans-70.7162.4162-61.3-174.8000109.1Y458 I470 L481 I501 L533Y458-L479 HydrophobicContact CD1-CD1 4.24Å; Y458-L479 HydrophobicContact CE1-CD1 4.08Å; Y458-L479 HydrophobicContact CE1-CG 4.38Å; I470-L479 HydrophobicContact CB-CB 4.13Å; I470-L479 HydrophobicContact CB-CD1 4.17Å; I470-L479 HydrophobicContact CB-CG 4.37Å; I470-L479 HydrophobicContact CG2-CB 4.34Å; I470-L479 HydrophobicContact CG2-CD1 3.59Å; I470-L479 HydrophobicContact CG2-CG 4.02Å; I470-L479 PolarHBondContact O-N 2.85Å; L479-L481 PolarHBondContact O-N 2.93Å; L479-I501 HydrophobicContact CD1-CD1 4.35Å; L479-I501 HydrophobicContact CD1-CG2 4.27Å; L479-L533 HydrophobicContact CD1-CD2 4.24Å; L479-L533 HydrophobicContact CD2-CD2 4.25Å
480P79.8Confident74.7Confident34 Ų3452 Ų5222%0.22126%0.259CS..PPolyproline II helixtrans-51.1131.2175.7-27.736.8000111.2F482 L533 L538 W540P480-F482 PolarHBondContact O-N 3.27Å; P480-L533 HydrophobicContact CG-CD1 4.05Å; P480-L538 WeakPolarHBondContact CB-O 3.39Å; P480-L538 HydrophobicContact CG-CB 3.89Å; P480-L538 HydrophobicContact CG-CD2 4.22Å; P480-L538 WeakPolarHBondContact CG-O 3.45Å; P480-W540 PolarHBondContact O-NE1 3.26Å
481L81.5Confident74Confident98 Ų9852.3 Ų52.351%0.51326%0.26SS..PPolyproline II helixtrans-59.9137.7176.8-69.4176.3000109.7L467 I469 L479L467-L481 HydrophobicContact CD1-CB 4.19Å; I469-L481 HydrophobicContact CB-CD2 4.19Å; I469-L481 HydrophobicContact CG1-CD2 3.77Å; I469-L481 HydrophobicContact CG2-CD2 4.08Å; L479-L481 PolarHBondContact O-N 2.93Å
482F80.4Confident73.7Confident14 Ų1450.5 Ų50.56%0.06125%0.253CS..EExtended strand (participates in β ladder)trans-113.7132.1178.4179-105.7000110.5L467 V468 P480 T484 L503 T505 Y531 W540L467-F482 CarbonylContact C-O 3.53Å; L467-F482 WeakPolarHBondContact CA-O 3.37Å; V468-F482 HydrophobicContact CB-CB 4.26Å; V468-F482 HydrophobicContact CB-CD1 4.22Å; V468-F482 HydrophobicContact CG2-CD1 4.08Å; V468-F482 PolarHBondContact N-O 3.35Å; V468-F482 PolarHBondContact O-N 2.94Å; V468-F482 VanDerWaalsContact O-N 3.13Å; P480-F482 PolarHBondContact O-N 3.27Å; F482-T484 HydrophobicContact CD1-CG2 4.23Å; F482-T484 HydrophobicContact CE1-CG2 3.47Å; F482-T484 VanDerWaalsContact CE1-CG2 3.47Å; F482-T484 HydrophobicContact CZ-CG2 4.27Å; F482-L503 HydrophobicContact CB-CD2 3.94Å; F482-L503 HydrophobicContact CD1-CD2 3.48Å; F482-L503 VanDerWaalsContact CD1-CD2 3.48Å; F482-L503 HydrophobicContact CE1-CD2 4.24Å; F482-L503 HydrophobicContact CG-CD2 3.75Å; F482-T505 HydrophobicContact CD1-CG2 4.25Å; F482-T505 HydrophobicContact CE1-CG2 3.86Å; F482-Y531 HydrophobicContact CD2-CD1 4.42Å; F482-Y531 AromaticContact CE1-CD2 3.9Å; F482-Y531 HydrophobicContact CE1-CD2 3.9Å; F482-Y531 AromaticContact CE1-CE2 3.67Å; F482-Y531 HydrophobicContact CE1-CE2 3.67Å; F482-Y531 HydrophobicContact CE1-CG 4.44Å; F482-Y531 AromaticContact CE2-CD1 3.49Å; F482-Y531 HydrophobicContact CE2-CD1 3.49Å; F482-Y531 VanDerWaalsContact CE2-CD1 3.49Å; F482-Y531 HydrophobicContact CE2-CD2 4.07Å; F482-Y531 AromaticContact CE2-CE1 3.45Å; F482-Y531 HydrophobicContact CE2-CE1 3.45Å; F482-Y531 VanDerWaalsContact CE2-CE1 3.45Å; F482-Y531 HydrophobicContact CE2-CE2 4.05Å; F482-Y531 AromaticContact CE2-CG 3.82Å; F482-Y531 HydrophobicContact CE2-CG 3.82Å; F482-Y531 AromaticContact CE2-CZ 3.77Å; F482-Y531 AromaticContact CZ-CD1 3.73Å; F482-Y531 HydrophobicContact CZ-CD1 3.73Å; F482-Y531 AromaticContact CZ-CD2 3.59Å; F482-Y531 HydrophobicContact CZ-CD2 3.59Å; F482-Y531 AromaticContact CZ-CE1 3.38Å; F482-Y531 HydrophobicContact CZ-CE1 3.38Å; F482-Y531 AromaticContact CZ-CE2 3.23Å; F482-Y531 HydrophobicContact CZ-CE2 3.23Å; F482-Y531 AromaticContact CZ-CG 3.83Å; F482-Y531 HydrophobicContact CZ-CG 3.83Å; F482-Y531 AromaticContact CZ-CZ 3.15Å; F482-W540 HydrophobicContact CB-CG 4.24Å; F482-W540 HydrophobicContact CD2-CB 3.65Å; F482-W540 AromaticContact CD2-CD1 3.77Å; F482-W540 HydrophobicContact CD2-CD2 4.39Å; F482-W540 AromaticContact CD2-CG 3.65Å; F482-W540 HydrophobicContact CD2-CG 3.65Å; F482-W540 HydrophobicContact CE2-CB 4.11Å; F482-W540 HydrophobicContact CG-CG 4.24Å
483Y82.5Confident73.4Confident113 Ų11349.4 Ų49.444%0.44325%0.248SC..EExtended strand (participates in β ladder)trans-116.5122.2177.2-171.8-90.1000109.3S465 R466S465-Y483 VanDerWaalsContact O-CE2 3.23Å; S465-Y483 WeakPolarHBondContact O-CE2 3.13Å; R466-Y483 HydrophobicContact CB-CD2 4.11Å; R466-Y483 HydrophobicContact CB-CE1 4.13Å; R466-Y483 HydrophobicContact CB-CE2 3.73Å; R466-Y483 HydrophobicContact CB-CG 4.49Å; R466-Y483 WeakPolarHBondContact O-CA 3.16Å
484T75.6Confident73.5Confident1 Ų147.8 Ų47.81%0.00624%0.239CC..  trans-74.6126.9176.951.10000110.6R466 F482 L489 T505 C507R466-T484 VanDerWaalsContact CA-OG1 3.32Å; R466-T484 WeakPolarHBondContact CA-OG1 3.45Å; R466-T484 WeakPolarHBondContact CB-OG1 3.45Å; R466-T484 VanDerWaalsContact CD-O 3.26Å; R466-T484 WeakPolarHBondContact CD-O 3.34Å; R466-T484 PolarHBondContact O-N 2.74Å; R466-T484 PolarHBondContact O-OG1 3.02Å; F482-T484 HydrophobicContact CD1-CG2 4.23Å; F482-T484 HydrophobicContact CE1-CG2 3.47Å; F482-T484 VanDerWaalsContact CE1-CG2 3.47Å; F482-T484 HydrophobicContact CZ-CG2 4.27Å; T484-L489 HydrophobicContact CG2-CD1 3.99Å; T484-T505 HydrophobicContact CG2-CG2 4.02Å; T484-C507 VanDerWaalsContact CB-SG 3.57Å; T484-C507 VanDerWaalsContact CG2-SG 3.52Å
485E67.6Low73.7Confident147 Ų14745.5 Ų45.569%0.68723%0.231SC*.SBendtrans-78.3-26178.4-64.8179.316900112.1G487E485-G487 PolarHBondContact O-N 2.77Å
486L64.5Low73.6Confident48 Ų4844.1 Ų44.125%0.25122%0.218SC..SBendtrans-103.836.3-158.8-68.6169.4000115.3C507 L509 D529L486-C507 WeakPolarHBondContact O-CB 3.47Å; L486-L509 HydrophobicContact CB-CD2 4.26Å; L486-L509 HydrophobicContact CD2-CD2 4.42Å; L486-L509 WeakPolarHBondContact O-CD2 3.41Å; L486-L509 WeakPolarHBondContact O-CG 3.42Å; L486-D529 VanDerWaalsContact CD1-OD2 3.23Å; L486-D529 WeakPolarHBondContact CD1-OD2 2.93Å
487G69.2Low73.3Confident8 Ų843.9 Ų43.98%0.08221%0.212CC..SBendtrans111.1-162.4171.700000113.6R466 E485 L489 Y508R466-G487 WeakPolarHBondContact CD-O 3.5Å; R466-G487 WeakPolarHBondContact CG-O 3.45Å; R466-G487 PolarHBondContact NE-O 2.78Å; E485-G487 PolarHBondContact O-N 2.77Å; G487-L489 PolarHBondContact O-N 2.8Å; G487-Y508 CarbonylContact C-O 3.51Å; G487-Y508 WeakPolarHBondContact CA-O 3.34Å
488S70.5Confident72.7Confident28 Ų2838.4 Ų38.420%0.19620%0.202CC..EExtended strand (participates in β ladder)trans-76125.9-176.8-72.40000110.5V490 C507 Y508S488-V490 PolarHBondContact O-N 2.91Å; S488-C507 CarbonylContact O-C 3.52Å; S488-C507 WeakPolarHBondContact O-CA 3.2Å; S488-Y508 PolarHBondContact N-O 3.38Å; S488-Y508 PolarHBondContact O-N 2.72Å
489L73.8Confident71.9Confident4 Ų440.9 Ų40.92%0.02122%0.215CC..EExtended strand (participates in β ladder)trans-61.1130.6174.3-175.675000109.7V468 T484 G487 D491 A492 T505V468-L489 HydrophobicContact CG2-CD1 4.22Å; V468-L489 HydrophobicContact CG2-CD2 3.66Å; T484-L489 HydrophobicContact CG2-CD1 3.99Å; G487-L489 PolarHBondContact O-N 2.8Å; L489-D491 WeakPolarHBondContact CD1-O 3.26Å; L489-A492 HydrophobicContact CD1-CB 4.48Å; L489-T505 HydrophobicContact CD1-CG2 4.19Å
490V68.9Low71.3Confident48 Ų4844.5 Ų44.529%0.29123%0.227SC..EExtended strand (participates in β ladder)trans-108.6-42.6177.3-179.50000110.2S488 A506 F526 I556S488-V490 PolarHBondContact O-N 2.91Å; V490-A506 PolarHBondContact N-O 3.37Å; V490-F526 HydrophobicContact CG2-CD1 4.45Å; V490-F526 HydrophobicContact CG2-CE1 4.09Å; V490-I556 WeakPolarHBondContact CG1-O 3.26Å
491D70.2Confident71Confident7 Ų743.3 Ų43.34%0.03722%0.219CC..EExtended strand (participates in β ladder)trans-154.7158-178-159.7-4.4000110.8Y422 L489 A506 T557 I558Y422-D491 WeakPolarHBondContact CD2-OD1 3.36Å; Y422-D491 WeakPolarHBondContact CE2-OD1 3.47Å; L489-D491 WeakPolarHBondContact CD1-O 3.26Å; D491-A506 HydrophobicContact CB-CB 4.3Å; D491-A506 PolarHBondContact N-O 2.85Å; D491-A506 PolarHBondContact O-N 2.85Å; D491-T557 WeakPolarHBondContact OD2-CG2 3.49Å; D491-I558 HydrophobicContact CB-CD1 4.25Å; D491-I558 HydrophobicContact CB-CG1 4.35Å; D491-I558 PolarHBondContact OD2-N 2.8Å
492A73.9Confident70.7Confident0 Ų039.5 Ų39.50%020%0.199CC..EExtended strand (participates in β ladder)trans-144.7136.9177.500000112.1Y422 L489 L503 L504Y422-A492 HydrophobicContact CD1-CB 4.16Å; Y422-A492 HydrophobicContact CE1-CB 4.26Å; Y422-A492 WeakPolarHBondContact CE1-O 3.49Å; Y422-A492 PolarHBondContact OH-O 2.72Å; L489-A492 HydrophobicContact CD1-CB 4.48Å; A492-L503 HydrophobicContact CB-CD1 4.32Å; A492-L504 CarbonylContact C-O 3.59Å; A492-L504 VanDerWaalsContact CA-O 3.26Å; A492-L504 WeakPolarHBondContact CA-O 3.42Å
493G72.5Confident70.6Confident1 Ų138.9 Ų38.91%0.0120%0.196CC..EExtended strand (participates in β ladder)trans-119.1135.8174.900000111L503 L504G493-L503 CarbonylContact O-C 3.59Å; G493-L503 WeakPolarHBondContact O-CA 3.47Å; G493-L504 PolarHBondContact N-O 2.89Å; G493-L504 PolarHBondContact O-N 2.96Å
494L74.9Confident70.3Confident3 Ų333.6 Ų33.62%0.01618%0.175CC..EExtended strand (participates in β ladder)trans-118.7129.3175.7-17783.3000108.8I426 Y458 V460 I470 I496 I501 N502 L503 W540I426-L494 WeakPolarHBondContact CD1-O 3.47Å; I426-L494 HydrophobicContact CG1-CB 4Å; I426-L494 HydrophobicContact CG1-CD2 4.28Å; Y458-L494 HydrophobicContact CG-CD2 4.28Å; V460-L494 HydrophobicContact CG2-CB 3.77Å; V460-L494 HydrophobicContact CG2-CD2 3.67Å; V460-L494 HydrophobicContact CG2-CG 4.32Å; I470-L494 HydrophobicContact CD1-CD1 3.85Å; I470-L494 HydrophobicContact CG2-CD2 3.91Å; L494-I496 HydrophobicContact CD2-CD1 3.95Å; L494-I496 HydrophobicContact CD2-CG1 4.27Å; L494-I496 HydrophobicContact CG-CD1 4.47Å; L494-I496 HydrophobicContact CG-CG1 4.25Å; L494-I501 HydrophobicContact CD1-CG2 3.79Å; L494-N502 WeakPolarHBondContact CA-O 3.49Å; L494-N502 WeakPolarHBondContact CD1-O 3.27Å; L494-L503 HydrophobicContact CD1-CB 4.24Å; L494-L503 HydrophobicContact CD1-CD1 4.32Å; L494-W540 HydrophobicContact CD1-CH2 4.16Å
495S71.3Confident70.3Confident17 Ų1733.5 Ų33.512%0.11918%0.175CC..EExtended strand (participates in β ladder)trans-124.8146.6168-162.40000109.6N502 F565S495-N502 PolarHBondContact N-O 2.88Å; S495-N502 PolarHBondContact O-N 2.8Å; S495-F565 VanDerWaalsContact CA-CE2 3.43Å; S495-F565 VanDerWaalsContact CB-CZ 3.44Å
496I67.2Low70.6Confident27 Ų2726.5 Ų26.514%0.13814%0.142CC..EExtended strand (participates in β ladder)trans-132.1112.1-172-57.9-179.3000106.4Y458 L494 I501Y458-I496 HydrophobicContact CD1-CD1 4.19Å; Y458-I496 HydrophobicContact CD2-CD1 3.03Å; Y458-I496 HydrophobicContact CE1-CD1 4.21Å; Y458-I496 HydrophobicContact CE2-CD1 3.09Å; Y458-I496 HydrophobicContact CG-CD1 3.62Å; L494-I496 HydrophobicContact CD2-CD1 3.95Å; L494-I496 HydrophobicContact CD2-CG1 4.27Å; L494-I496 HydrophobicContact CG-CD1 4.47Å; L494-I496 HydrophobicContact CG-CG1 4.25Å; I496-I501 HydrophobicContact CG1-CG1 4.29Å; I496-I501 HydrophobicContact CG1-CG2 4.36Å; I496-I501 HydrophobicContact CG2-CG1 4.11Å
497S63.5Low70.9Confident24 Ų2424.2 Ų24.217%0.16813%0.13CC..  trans-101.4175.7173.272.80000110K499 Y500 D563S497-K499 PolarHBondContact O-N 2.65Å; S497-K499 VanDerWaalsContact O-N 3.1Å; S497-K499 PolarHBondContact OG-N 2.68Å; S497-Y500 PolarHBondContact N-O 3.45Å; S497-Y500 PolarHBondContact OG-N 2.87Å; S497-Y500 PolarHBondContact OG-O 3.1Å; S497-Y500 VanDerWaalsContact OG-O 3.04Å; S497-D563 WeakPolarHBondContact CB-O 3.23Å
498A59.4Low70.8Confident49 Ų4925.7 Ų25.741%0.40513%0.134SC..SBendtrans-50.8-28.4168.200000115.1R430R430-A498 VanDerWaalsContact NH2-CA 3.28Å
499K62.4Low70.5Confident160 Ų16026.8 Ų26.870%0.69614%0.137SC*.SBendtrans-122.1-22.4-163.7-67.8-177.2178-177.30113.4S497S497-K499 PolarHBondContact O-N 2.65Å; S497-K499 VanDerWaalsContact O-N 3.1Å; S497-K499 PolarHBondContact OG-N 2.68Å
500Y66.7Low69.6Low104 Ų10430.2 Ų30.241%0.40816%0.155SC..  trans-147.1141.1-169.2-50.6-69.6000110.8S497 N532S497-Y500 PolarHBondContact N-O 3.45Å; S497-Y500 PolarHBondContact OG-N 2.87Å; S497-Y500 PolarHBondContact OG-O 3.1Å; S497-Y500 VanDerWaalsContact OG-O 3.04Å; Y500-N532 WeakPolarHBondContact CD1-ND2 3.42Å
501I74.5Confident68.5Low8 Ų830.6 Ų30.64%0.04117%0.169CC..EExtended strand (participates in β ladder)trans-106.5116.2164.1-64.9169.3000106.6L479 L494 I496 L533 W540L479-I501 HydrophobicContact CD1-CD1 4.35Å; L479-I501 HydrophobicContact CD1-CG2 4.27Å; L494-I501 HydrophobicContact CD1-CG2 3.79Å; I496-I501 HydrophobicContact CG1-CG1 4.29Å; I496-I501 HydrophobicContact CG1-CG2 4.36Å; I496-I501 HydrophobicContact CG2-CG1 4.11Å; I501-L533 HydrophobicContact CB-CB 4Å; I501-L533 HydrophobicContact CB-CD2 4.28Å; I501-L533 HydrophobicContact CD1-CD2 3.96Å; I501-L533 HydrophobicContact CG2-CB 4.31Å; I501-L533 HydrophobicContact CG2-CD2 4.42Å; I501-L533 PolarHBondContact O-N 3.23Å; I501-W540 HydrophobicContact CG2-CH2 3.94Å; I501-W540 HydrophobicContact CG2-CZ3 4.44Å
502N74.4Confident67Low19 Ų1937.4 Ų37.410%0.10221%0.206CC..EExtended strand (participates in β ladder)trans-115.6132.3-176.1-76.1-27.7000109.3L494 S495 Y531 N532 F565L494-N502 WeakPolarHBondContact CA-O 3.49Å; L494-N502 WeakPolarHBondContact CD1-O 3.27Å; S495-N502 PolarHBondContact N-O 2.88Å; S495-N502 PolarHBondContact O-N 2.8Å; N502-Y531 CarbonylContact C-O 3.58Å; N502-Y531 VanDerWaalsContact CA-O 3.27Å; N502-Y531 WeakPolarHBondContact CA-O 3.06Å; N502-N532 WeakPolarHBondContact OD1-CA 3.4Å; N502-N532 WeakPolarHBondContact OD1-CB 3.21Å; N502-N532 VanDerWaalsContact OD1-CG 3.26Å; N502-N532 PolarHBondContact OD1-ND2 3.22Å; N502-F565 HydrophobicContact CB-CD2 3.35Å; N502-F565 HydrophobicContact CB-CE2 3.19Å; N502-F565 HydrophobicContact CB-CG 4.48Å; N502-F565 HydrophobicContact CB-CZ 4.26Å; N502-F565 WeakPolarHBondContact O-CE2 3.39Å; N502-F565 WeakPolarHBondContact O-CZ 3.26Å
503L78.4Confident65.2Low0 Ų043.8 Ų43.80%023%0.23CC..EExtended strand (participates in β ladder)trans-115115176.3175.567.1000108.6V468 I470 F482 A492 G493 L494 T505 I530 Y531 W540V468-L503 HydrophobicContact CB-CD2 4.3Å; V468-L503 HydrophobicContact CG1-CD1 4.13Å; V468-L503 HydrophobicContact CG1-CD2 4.09Å; I470-L503 HydrophobicContact CD1-CD1 4.37Å; I470-L503 HydrophobicContact CD1-CD2 4.33Å; F482-L503 HydrophobicContact CB-CD2 3.94Å; F482-L503 HydrophobicContact CD1-CD2 3.48Å; F482-L503 VanDerWaalsContact CD1-CD2 3.48Å; F482-L503 HydrophobicContact CE1-CD2 4.24Å; F482-L503 HydrophobicContact CG-CD2 3.75Å; A492-L503 HydrophobicContact CB-CD1 4.32Å; G493-L503 CarbonylContact O-C 3.59Å; G493-L503 WeakPolarHBondContact O-CA 3.47Å; L494-L503 HydrophobicContact CD1-CB 4.24Å; L494-L503 HydrophobicContact CD1-CD1 4.32Å; L503-T505 HydrophobicContact CD1-CG2 4.43Å; L503-T505 HydrophobicContact CD2-CG2 4.14Å; L503-T505 HydrophobicContact CG-CG2 3.96Å; L503-I530 CarbonylContact O-C 3.57Å; L503-I530 WeakPolarHBondContact O-CA 2.84Å; L503-Y531 PolarHBondContact N-O 2.88Å; L503-Y531 PolarHBondContact O-N 3.09Å; L503-W540 HydrophobicContact CB-CE3 3.97Å; L503-W540 HydrophobicContact CB-CH2 3.62Å; L503-W540 HydrophobicContact CB-CZ2 4.47Å; L503-W540 HydrophobicContact CB-CZ3 3.32Å; L503-W540 HydrophobicContact CD2-CH2 4.31Å; L503-W540 HydrophobicContact CD2-CZ2 4.38Å; L503-W540 HydrophobicContact CD2-CZ3 4.4Å; L503-W540 HydrophobicContact CG-CZ3 4.49Å
504L77.2Confident63.3Low2 Ų252.3 Ų52.31%0.0127%0.269CS..EExtended strand (participates in β ladder)trans-93.1135.3168.9173.864.7000108.8A492 G493 F528 D529 I530 I558 T560 F565 V568A492-L504 CarbonylContact C-O 3.59Å; A492-L504 VanDerWaalsContact CA-O 3.26Å; A492-L504 WeakPolarHBondContact CA-O 3.42Å; G493-L504 PolarHBondContact N-O 2.89Å; G493-L504 PolarHBondContact O-N 2.96Å; L504-F528 HydrophobicContact CD1-CB 4.28Å; L504-D529 CarbonylContact C-O 3.49Å; L504-D529 WeakPolarHBondContact CA-O 3.09Å; L504-I530 HydrophobicContact CB-CG1 4.45Å; L504-I530 HydrophobicContact CD1-CD1 4.37Å; L504-I530 HydrophobicContact CD1-CG1 3.58Å; L504-I558 HydrophobicContact CD2-CD1 4.13Å; L504-I558 HydrophobicContact CD2-CG1 4.39Å; L504-I558 HydrophobicContact CD2-CG2 3.33Å; L504-I558 HydrophobicContact CG-CD1 3.86Å; L504-I558 HydrophobicContact CG-CG2 4.16Å; L504-T560 HydrophobicContact CD2-CG2 3.93Å; L504-F565 HydrophobicContact CB-CE1 3.95Å; L504-F565 HydrophobicContact CB-CZ 4.32Å; L504-F565 HydrophobicContact CD2-CE1 4.43Å; L504-V568 HydrophobicContact CD2-CB 4.26Å; L504-V568 HydrophobicContact CD2-CG1 3.46Å; L504-V568 VanDerWaalsContact CD2-CG1 3.46Å; L504-V568 HydrophobicContact CD2-CG2 3.73Å
505T76Confident61.5Low0 Ų056.3 Ų56.30%030%0.297CS..EExtended strand (participates in β ladder)trans-126.8141.7175.960.40000110.3V468 F482 T484 L489 L503 F528 D529 Y531V468-T505 HydrophobicContact CG2-CG2 4.36Å; F482-T505 HydrophobicContact CD1-CG2 4.25Å; F482-T505 HydrophobicContact CE1-CG2 3.86Å; T484-T505 HydrophobicContact CG2-CG2 4.02Å; L489-T505 HydrophobicContact CD1-CG2 4.19Å; L503-T505 HydrophobicContact CD1-CG2 4.43Å; L503-T505 HydrophobicContact CD2-CG2 4.14Å; L503-T505 HydrophobicContact CG-CG2 3.96Å; T505-F528 VanDerWaalsContact O-CA 3.25Å; T505-F528 WeakPolarHBondContact O-CA 3.11Å; T505-D529 PolarHBondContact N-O 3.45Å; T505-D529 PolarHBondContact O-N 3.45Å; T505-D529 PolarHBondContact OG1-O 3.07Å; T505-Y531 HydrophobicContact CG2-CE2 4.49Å
506A72.8Confident59.8Low0 Ų062.2 Ų62.20%033%0.328CS..EExtended strand (participates in β ladder)trans-110.2121.3167.700000108.6V490 D491 T527 F528 I556 I558V490-A506 PolarHBondContact N-O 3.37Å; D491-A506 HydrophobicContact CB-CB 4.3Å; D491-A506 PolarHBondContact N-O 2.85Å; D491-A506 PolarHBondContact O-N 2.85Å; A506-T527 WeakPolarHBondContact CA-O 3.37Å; A506-F528 HydrophobicContact CB-CD1 3.79Å; A506-F528 HydrophobicContact CB-CE1 3.68Å; A506-I556 HydrophobicContact CB-CG2 4.09Å; A506-I558 HydrophobicContact CB-CD1 3.33Å; A506-I558 HydrophobicContact CB-CG1 3.75Å; A506-I558 VanDerWaalsContact N-CD1 3.32Å
507C71.4Confident58.3Low0 Ų070.4 Ų70.40%036%0.362CS..EExtended strand (participates in β ladder)trans-117.4141.5179.6-60.50000110.6T484 L486 S488 F526 T527T484-C507 VanDerWaalsContact CB-SG 3.57Å; T484-C507 VanDerWaalsContact CG2-SG 3.52Å; L486-C507 WeakPolarHBondContact O-CB 3.47Å; S488-C507 CarbonylContact O-C 3.52Å; S488-C507 WeakPolarHBondContact O-CA 3.2Å; C507-F526 CarbonylContact O-C 3.56Å; C507-F526 WeakPolarHBondContact O-CA 3.25Å; C507-T527 PolarHBondContact N-O 2.87Å; C507-T527 PolarHBondContact O-N 2.87Å
508Y67.8Low57.2Low39 Ų3976.7 Ų76.715%0.15339%0.394CS..EExtended strand (participates in β ladder)trans-89.9117.5168.4178.3-119.6000109.7G487 S488 N510 K524 F526G487-Y508 CarbonylContact C-O 3.51Å; G487-Y508 WeakPolarHBondContact CA-O 3.34Å; S488-Y508 PolarHBondContact N-O 3.38Å; S488-Y508 PolarHBondContact O-N 2.72Å; Y508-N510 WeakPolarHBondContact CD1-OD1 3.49Å; Y508-N510 WeakPolarHBondContact CE1-OD1 3.4Å; Y508-N510 PolarHBondContact O-N 3Å; Y508-K524 HydrophobicContact CD2-CB 4.25Å; Y508-K524 HydrophobicContact CD2-CD 4.45Å; Y508-K524 HydrophobicContact CE2-CB 3.44Å; Y508-K524 VanDerWaalsContact CE2-CB 3.44Å; Y508-K524 HydrophobicContact CE2-CD 3.72Å; Y508-K524 HydrophobicContact CE2-CG 3.53Å; Y508-F526 HydrophobicContact CD2-CD1 4.14Å; Y508-F526 HydrophobicContact CD2-CD2 4.27Å; Y508-F526 AromaticContact CD2-CE1 3.81Å; Y508-F526 HydrophobicContact CD2-CE1 3.81Å; Y508-F526 AromaticContact CD2-CE2 3.96Å; Y508-F526 HydrophobicContact CD2-CE2 3.96Å; Y508-F526 HydrophobicContact CD2-CG 4.39Å; Y508-F526 AromaticContact CD2-CZ 3.72Å; Y508-F526 HydrophobicContact CD2-CZ 3.72Å; Y508-F526 HydrophobicContact CE2-CE2 4.38Å; Y508-F526 HydrophobicContact CE2-CZ 4.4Å; Y508-F526 HydrophobicContact CG-CE1 4.27Å
509L63.7Low56.1Low50 Ų5079.6 Ų79.626%0.26240%0.403SS..EExtended strand (participates in β ladder)trans-81.1108.7171.8-74.4168.8000108.6L486 G511 K525 T527L486-L509 HydrophobicContact CB-CD2 4.26Å; L486-L509 HydrophobicContact CD2-CD2 4.42Å; L486-L509 WeakPolarHBondContact O-CD2 3.41Å; L486-L509 WeakPolarHBondContact O-CG 3.42Å; L509-G511 PolarHBondContact O-N 2.95Å; L509-K525 HydrophobicContact CB-CB 3.97Å; L509-K525 WeakPolarHBondContact CB-O 3.36Å; L509-K525 HydrophobicContact CD1-CB 4.05Å; L509-K525 PolarHBondContact N-O 2.86Å; L509-T527 HydrophobicContact CD1-CG2 3.39Å; L509-T527 HydrophobicContact CG-CG2 3.88Å
510N54.9Low54.6Low76 Ų7679.3 Ų79.341%0.40641%0.408SS..  trans-62.9105.9164-78.5-24.8000108.1H183 Y508 N512H183-N510 PolarHBondContact NE2-ND2 2.95Å; H183-N510 VanDerWaalsContact NE2-ND2 3.13Å; Y508-N510 WeakPolarHBondContact CD1-OD1 3.49Å; Y508-N510 WeakPolarHBondContact CE1-OD1 3.4Å; Y508-N510 PolarHBondContact O-N 3Å; N510-N512 PolarHBondContact O-N 3.49Å
511G45.7Very low53Low57 Ų5780 Ų8059%0.58842%0.416SS*.  trans-54.5129.3172.500000110.2L509L509-G511 PolarHBondContact O-N 2.95Å
512N38.2Very low51.3Low149 Ų14986 Ų8680%0.79745%0.447SS*.  trans-53.1139.8178.4-93.1-17.6000111.5N510 H514N510-N512 PolarHBondContact O-N 3.49Å; N512-H514 PolarHBondContact O-N 2.78Å
513R36.2Very low49.7Very low135 Ų13589.2 Ų89.251%0.50946%0.462SS..SBendtrans-62.437.2-173.2-70.8176.6162.2156.5-3116.7H183 R184 N185H183-R513 VanDerWaalsContact O-CZ 3.29Å; H183-R513 PolarHBondContact O-NH1 2.92Å; H183-R513 PolarHBondContact O-NH2 2.8Å; R184-R513 PolarHBondContact O-NH2 2.8Å; N185-R513 PolarHBondContact ND2-NH1 2.83Å; N185-R513 PolarHBondContact OD1-NH1 3.3Å
514H33.9Very low48.4Very low180 Ų18092.9 Ų92.983%0.83348%0.478SS*.  trans-126.915-175.8-71.8-43.9000115.9N512N512-H514 PolarHBondContact O-N 2.78Å
515S36.3Very low47.4Very low87 Ų8797.7 Ų97.761%0.60850%0.498SS*.SBendtrans-80.5126168.754.60000110.7
516N34.9Very low46.6Very low141 Ų14198.3 Ų98.375%0.75450%0.501SS*.  trans-49.4148.9176.1-79.3-31.2000111.8D518 D519N516-D518 PolarHBondContact O-N 3.29Å; N516-D519 PolarHBondContact O-N 3.45Å; N516-D519 VanDerWaalsContact O-N 3.14Å
517K37.1Very low46.2Very low199 Ų19998.5 Ų98.587%0.86550%0.503SS*.THydrogen-bonded Turntrans-54.1-6.7-174.2-80.6-179.7173.7177.10116.5
518D39.3Very low46.1Very low156 Ų15698.9 Ų98.983%0.83450%0.504SS*.THydrogen-bonded Turntrans-99.1-7.4-177.5-60.2-33000113.9N516 L520N516-D518 PolarHBondContact O-N 3.29Å; D518-L520 PolarHBondContact O-N 3.22Å
519D35.7Very low46.2Very low110 Ų11097 Ų9759%0.58850%0.497SS*.  trans-97.368.7172.1-101.5-20.7000110.6N516 M521N516-D519 PolarHBondContact O-N 3.45Å; N516-D519 VanDerWaalsContact O-N 3.14Å; D519-M521 PolarHBondContact O-N 3.02Å
520L30.7Very low46.7Very low154 Ų15495.1 Ų95.181%0.80649%0.487SS*.  trans-730.4175.8-120.3100.8000113.7D518 L522D518-L520 PolarHBondContact O-N 3.22Å; L520-L522 PolarHBondContact O-N 3.23Å
521M34.3Very low47.7Very low117 Ų11792 Ų9258%0.57647%0.469SS*.SBendtrans-84.785.1167.5-71.7-71.9-10500108.3D519 H523D519-M521 PolarHBondContact O-N 3.02Å; M521-H523 VanDerWaalsContact C-N 3.27Å; M521-H523 PolarHBondContact O-N 3.13Å
522L39.2Very low49.2Very low134 Ų13491 Ų9170%0.70245%0.451SS*.  trans-5494.4168-96.6124.4000108.7L520 K524L520-L522 PolarHBondContact O-N 3.23Å; L522-K524 VanDerWaalsContact C-N 3.25Å; L522-K524 PolarHBondContact O-N 2.99Å
523H40.3Very low51.1Low88 Ų8884.2 Ų84.241%0.40741%0.414SS..  trans-64.993.4169.4-75.2-67.8000107.2M521 K525 H552M521-H523 VanDerWaalsContact C-N 3.27Å; M521-H523 PolarHBondContact O-N 3.13Å; H523-K525 PolarHBondContact O-N 3.01Å; H523-H552 AromaticContact CE1-CE1 3.29Å; H523-H552 PolarHBondContact CE1-CE1 2.82Å; H523-H552 AromaticContact CE1-NE2 3.65Å; H523-H552 AromaticContact ND1-CE1 3.31Å; H523-H552 PolarHBondContact ND1-CE1 2.85Å; H523-H552 VanDerWaalsContact ND1-CE1 3.31Å; H523-H552 AromaticContact ND1-ND1 3.83Å
524K50Low53Low76 Ų7679.3 Ų79.333%0.3340%0.398SS..  trans-67.7102.3174.7-70.8-157.5-174.8173.40108.2Y508 L522 F526 C553 Q554Y508-K524 HydrophobicContact CD2-CB 4.25Å; Y508-K524 HydrophobicContact CD2-CD 4.45Å; Y508-K524 HydrophobicContact CE2-CB 3.44Å; Y508-K524 VanDerWaalsContact CE2-CB 3.44Å; Y508-K524 HydrophobicContact CE2-CD 3.72Å; Y508-K524 HydrophobicContact CE2-CG 3.53Å; L522-K524 VanDerWaalsContact C-N 3.25Å; L522-K524 PolarHBondContact O-N 2.99Å; K524-F526 HydrophobicContact CB-CD2 4.26Å; K524-F526 HydrophobicContact CB-CE2 3.59Å; K524-F526 HydrophobicContact CB-CZ 4.38Å; K524-F526 HydrophobicContact CD-CE2 4.29Å; K524-F526 HydrophobicContact CD-CZ 4.33Å; K524-F526 WeakPolarHBondContact O-CD2 3.17Å; K524-C553 PolarHBondContact O-SG 3.39Å; K524-Q554 PolarHBondContact NZ-O 2.83Å
525K56.4Low54.6Low103 Ų10374.5 Ų74.545%0.44838%0.376SS..EExtended strand (participates in β ladder)trans-83.1131.9173.3-69.6-174.9-176.7-1790108L509 H523 N550L509-K525 HydrophobicContact CB-CB 3.97Å; L509-K525 WeakPolarHBondContact CB-O 3.36Å; L509-K525 HydrophobicContact CD1-CB 4.05Å; L509-K525 PolarHBondContact N-O 2.86Å; H523-K525 PolarHBondContact O-N 3.01Å; K525-N550 VanDerWaalsContact CE-OD1 3.22Å; K525-N550 WeakPolarHBondContact CE-OD1 3.34Å; K525-N550 WeakPolarHBondContact CG-OD1 3.34Å
526F60.4Low56Low14 Ų1477.9 Ų77.96%0.06139%0.387CS..EExtended strand (participates in β ladder)trans-118.9149.5171.5-67.6-102.4000109.2V490 C507 Y508 K524 C553 I556V490-F526 HydrophobicContact CG2-CD1 4.45Å; V490-F526 HydrophobicContact CG2-CE1 4.09Å; C507-F526 CarbonylContact O-C 3.56Å; C507-F526 WeakPolarHBondContact O-CA 3.25Å; Y508-F526 HydrophobicContact CD2-CD1 4.14Å; Y508-F526 HydrophobicContact CD2-CD2 4.27Å; Y508-F526 AromaticContact CD2-CE1 3.81Å; Y508-F526 HydrophobicContact CD2-CE1 3.81Å; Y508-F526 AromaticContact CD2-CE2 3.96Å; Y508-F526 HydrophobicContact CD2-CE2 3.96Å; Y508-F526 HydrophobicContact CD2-CG 4.39Å; Y508-F526 AromaticContact CD2-CZ 3.72Å; Y508-F526 HydrophobicContact CD2-CZ 3.72Å; Y508-F526 HydrophobicContact CE2-CE2 4.38Å; Y508-F526 HydrophobicContact CE2-CZ 4.4Å; Y508-F526 HydrophobicContact CG-CE1 4.27Å; K524-F526 HydrophobicContact CB-CD2 4.26Å; K524-F526 HydrophobicContact CB-CE2 3.59Å; K524-F526 HydrophobicContact CB-CZ 4.38Å; K524-F526 HydrophobicContact CD-CE2 4.29Å; K524-F526 HydrophobicContact CD-CZ 4.33Å; K524-F526 WeakPolarHBondContact O-CD2 3.17Å; F526-C553 HydrophobicContact CD2-CB 4.4Å; F526-C553 WeakPolarHBondContact CD2-SG 3.13Å; F526-C553 HydrophobicContact CE2-CB 4.03Å; F526-C553 WeakPolarHBondContact CE2-SG 3.32Å; F526-I556 HydrophobicContact CB-CD1 3.29Å; F526-I556 HydrophobicContact CB-CG1 4.41Å; F526-I556 HydrophobicContact CD1-CB 4.07Å; F526-I556 HydrophobicContact CD1-CD1 3.55Å; F526-I556 HydrophobicContact CD1-CG1 3.77Å; F526-I556 HydrophobicContact CD2-CD1 3.59Å; F526-I556 HydrophobicContact CD2-CG1 4.06Å; F526-I556 HydrophobicContact CE1-CB 4.1Å; F526-I556 HydrophobicContact CE1-CD1 4.17Å; F526-I556 HydrophobicContact CE1-CG1 3.88Å; F526-I556 HydrophobicContact CE2-CD1 4.2Å; F526-I556 HydrophobicContact CE2-CG1 4.16Å; F526-I556 HydrophobicContact CG-CD1 3.2Å; F526-I556 HydrophobicContact CG-CG1 3.84Å; F526-I556 HydrophobicContact CZ-CD1 4.46Å; F526-I556 HydrophobicContact CZ-CG1 4.07Å
527T64.9Low57.5Low4 Ų476.7 Ų76.73%0.02538%0.377CS..EExtended strand (participates in β ladder)trans-118146.9169.563.60000109.2A506 C507 L509 D529 V546A506-T527 WeakPolarHBondContact CA-O 3.37Å; C507-T527 PolarHBondContact N-O 2.87Å; C507-T527 PolarHBondContact O-N 2.87Å; L509-T527 HydrophobicContact CD1-CG2 3.39Å; L509-T527 HydrophobicContact CG-CG2 3.88Å; T527-D529 PolarHBondContact OG1-OD2 3.09Å; T527-V546 HydrophobicContact CG2-CG1 4.24Å
528F67.9Low59.2Low7 Ų772.7 Ų72.73%0.03137%0.365CS..EExtended strand (participates in β ladder)trans-119126.3168.2-63.1-86.8000106.6L504 T505 A506 I545 I556 I558 C570L504-F528 HydrophobicContact CD1-CB 4.28Å; T505-F528 VanDerWaalsContact O-CA 3.25Å; T505-F528 WeakPolarHBondContact O-CA 3.11Å; A506-F528 HydrophobicContact CB-CD1 3.79Å; A506-F528 HydrophobicContact CB-CE1 3.68Å; F528-I545 CarbonylContact O-C 3.6Å; F528-I556 HydrophobicContact CE1-CG2 3.41Å; F528-I556 VanDerWaalsContact CE1-CG2 3.41Å; F528-I556 HydrophobicContact CE2-CD1 3.91Å; F528-I556 HydrophobicContact CE2-CG2 4.48Å; F528-I556 HydrophobicContact CZ-CB 4.43Å; F528-I556 HydrophobicContact CZ-CD1 3.58Å; F528-I556 HydrophobicContact CZ-CG1 4.47Å; F528-I556 HydrophobicContact CZ-CG2 3.28Å; F528-I558 HydrophobicContact CD1-CD1 4.14Å; F528-I558 HydrophobicContact CD1-CG1 4.03Å; F528-I558 HydrophobicContact CE1-CD1 4.33Å; F528-I558 HydrophobicContact CE1-CG1 3.78Å; F528-C570 HydrophobicContact CE1-CB 4.03Å; F528-C570 WeakPolarHBondContact CE1-SG 3.45Å; F528-C570 HydrophobicContact CE2-CB 4.41Å; F528-C570 HydrophobicContact CZ-CB 3.65Å; F528-C570 WeakPolarHBondContact CZ-SG 3.38Å
529D71Confident61Low0 Ų068.2 Ų68.20%034%0.343CS..EExtended strand (participates in β ladder)trans-130.2132-178.5-62.4-72000108.6L486 L504 T505 T527 Y531 K542L486-D529 VanDerWaalsContact CD1-OD2 3.23Å; L486-D529 WeakPolarHBondContact CD1-OD2 2.93Å; L504-D529 CarbonylContact C-O 3.49Å; L504-D529 WeakPolarHBondContact CA-O 3.09Å; T505-D529 PolarHBondContact N-O 3.45Å; T505-D529 PolarHBondContact O-N 3.45Å; T505-D529 PolarHBondContact OG1-O 3.07Å; T527-D529 PolarHBondContact OG1-OD2 3.09Å; D529-Y531 HydrophobicContact CB-CD2 4.35Å; D529-Y531 HydrophobicContact CB-CE2 3.4Å; D529-Y531 VanDerWaalsContact CB-CE2 3.4Å; D529-K542 WeakPolarHBondContact OD1-CE 3.4Å; D529-K542 IonicContact OD1-NZ 2.76Å; D529-K542 PolarHBondContact OD1-NZ 2.98Å
530I73.5Confident63.1Low10 Ų1064.6 Ų64.65%0.05132%0.321CS..EExtended strand (participates in β ladder)trans-101.4136.4173.9-56-176.9000108.3L503 L504 K542 T543 I545 L582L503-I530 CarbonylContact O-C 3.57Å; L503-I530 WeakPolarHBondContact O-CA 2.84Å; L504-I530 HydrophobicContact CB-CG1 4.45Å; L504-I530 HydrophobicContact CD1-CD1 4.37Å; L504-I530 HydrophobicContact CD1-CG1 3.58Å; I530-K542 CarbonylContact O-C 3.55Å; I530-T543 VanDerWaalsContact C-OG1 3.31Å; I530-T543 WeakPolarHBondContact CB-OG1 3.46Å; I530-T543 VanDerWaalsContact CG2-OG1 3.22Å; I530-T543 WeakPolarHBondContact CG2-OG1 3.28Å; I530-T543 PolarHBondContact O-N 3.07Å; I530-T543 VanDerWaalsContact O-O 3.05Å; I530-T543 PolarHBondContact O-OG1 3.29Å; I530-I545 HydrophobicContact CD1-CD1 3.49Å; I530-I545 VanDerWaalsContact CD1-CD1 3.49Å; I530-I545 HydrophobicContact CG1-CD1 4.13Å; I530-L582 HydrophobicContact CD1-CD1 3.38Å; I530-L582 HydrophobicContact CD1-CD2 3.86Å; I530-L582 HydrophobicContact CD1-CG 4.3Å
531Y76.2Confident65.1Low11 Ų1161.6 Ų61.64%0.04330%0.302CS..EExtended strand (participates in β ladder)trans-124.1131.4177-60.5-91.9000108.9F482 N502 L503 T505 D529 W540 K541 K542F482-Y531 HydrophobicContact CD2-CD1 4.42Å; F482-Y531 AromaticContact CE1-CD2 3.9Å; F482-Y531 HydrophobicContact CE1-CD2 3.9Å; F482-Y531 AromaticContact CE1-CE2 3.67Å; F482-Y531 HydrophobicContact CE1-CE2 3.67Å; F482-Y531 HydrophobicContact CE1-CG 4.44Å; F482-Y531 AromaticContact CE2-CD1 3.49Å; F482-Y531 HydrophobicContact CE2-CD1 3.49Å; F482-Y531 VanDerWaalsContact CE2-CD1 3.49Å; F482-Y531 HydrophobicContact CE2-CD2 4.07Å; F482-Y531 AromaticContact CE2-CE1 3.45Å; F482-Y531 HydrophobicContact CE2-CE1 3.45Å; F482-Y531 VanDerWaalsContact CE2-CE1 3.45Å; F482-Y531 HydrophobicContact CE2-CE2 4.05Å; F482-Y531 AromaticContact CE2-CG 3.82Å; F482-Y531 HydrophobicContact CE2-CG 3.82Å; F482-Y531 AromaticContact CE2-CZ 3.77Å; F482-Y531 AromaticContact CZ-CD1 3.73Å; F482-Y531 HydrophobicContact CZ-CD1 3.73Å; F482-Y531 AromaticContact CZ-CD2 3.59Å; F482-Y531 HydrophobicContact CZ-CD2 3.59Å; F482-Y531 AromaticContact CZ-CE1 3.38Å; F482-Y531 HydrophobicContact CZ-CE1 3.38Å; F482-Y531 AromaticContact CZ-CE2 3.23Å; F482-Y531 HydrophobicContact CZ-CE2 3.23Å; F482-Y531 AromaticContact CZ-CG 3.83Å; F482-Y531 HydrophobicContact CZ-CG 3.83Å; F482-Y531 AromaticContact CZ-CZ 3.15Å; N502-Y531 CarbonylContact C-O 3.58Å; N502-Y531 VanDerWaalsContact CA-O 3.27Å; N502-Y531 WeakPolarHBondContact CA-O 3.06Å; L503-Y531 PolarHBondContact N-O 2.88Å; L503-Y531 PolarHBondContact O-N 3.09Å; T505-Y531 HydrophobicContact CG2-CE2 4.49Å; D529-Y531 HydrophobicContact CB-CD2 4.35Å; D529-Y531 HydrophobicContact CB-CE2 3.4Å; D529-Y531 VanDerWaalsContact CB-CE2 3.4Å; Y531-W540 HydrophobicContact CD1-CB 4.38Å; Y531-K541 CarbonylContact C-O 3.54Å; Y531-K541 VanDerWaalsContact CA-O 3.31Å; Y531-K541 WeakPolarHBondContact CA-O 3.15Å; Y531-K542 HydrophobicContact CD1-CB 3.86Å; Y531-K542 HydrophobicContact CD1-CG 4.31Å; Y531-K542 HydrophobicContact CE1-CB 3.62Å; Y531-K542 HydrophobicContact CE1-CD 4.2Å; Y531-K542 HydrophobicContact CE1-CG 3.82Å
532N77.1Confident66.9Low36 Ų3658.9 Ų58.919%0.19329%0.287CS..EExtended strand (participates in β ladder)trans-99.3132.3170.8-170.2-31.9000108.5Y500 N502 D534 K541 T543Y500-N532 WeakPolarHBondContact CD1-ND2 3.42Å; N502-N532 WeakPolarHBondContact OD1-CA 3.4Å; N502-N532 WeakPolarHBondContact OD1-CB 3.21Å; N502-N532 VanDerWaalsContact OD1-CG 3.26Å; N502-N532 PolarHBondContact OD1-ND2 3.22Å; N532-D534 PolarHBondContact O-N 3.16Å; N532-K541 PolarHBondContact N-O 3.11Å; N532-K541 PolarHBondContact O-N 2.97Å; N532-T543 HydrophobicContact CB-CG2 3.95Å
533L79Confident68Low7 Ų754.3 Ų54.34%0.03726%0.264CS..EExtended strand (participates in β ladder)trans-76.6112.6172.7-175.566.9000109.5L479 P480 I501 E535 W540L479-L533 HydrophobicContact CD1-CD2 4.24Å; L479-L533 HydrophobicContact CD2-CD2 4.25Å; P480-L533 HydrophobicContact CG-CD1 4.05Å; I501-L533 HydrophobicContact CB-CB 4Å; I501-L533 HydrophobicContact CB-CD2 4.28Å; I501-L533 HydrophobicContact CD1-CD2 3.96Å; I501-L533 HydrophobicContact CG2-CB 4.31Å; I501-L533 HydrophobicContact CG2-CD2 4.42Å; I501-L533 PolarHBondContact O-N 3.23Å; L533-E535 PolarHBondContact O-N 3.38Å; L533-E535 VanDerWaalsContact O-N 3.14Å; L533-W540 HydrophobicContact CB-CD2 4.47Å; L533-W540 HydrophobicContact CB-CE3 4.04Å; L533-W540 HydrophobicContact CB-CH2 4.05Å; L533-W540 HydrophobicContact CB-CZ2 4.43Å; L533-W540 HydrophobicContact CB-CZ3 3.83Å; L533-W540 HydrophobicContact CD1-CD2 4.09Å; L533-W540 HydrophobicContact CD1-CG 4.46Å; L533-W540 HydrophobicContact CD1-CZ2 4.17Å
534D74.9Confident68.7Low32 Ų3255.3 Ų55.317%0.17127%0.269CS..EExtended strand (participates in β ladder)trans-75.2101.3164.9-172.6-27.9000108.4N532 N536 Q537 L538 T539 K541N532-D534 PolarHBondContact O-N 3.16Å; D534-N536 PolarHBondContact O-N 2.96Å; D534-N536 WeakPolarHBondContact OD1-CB 3.49Å; D534-N536 PolarHBondContact OD1-N 3.42Å; D534-Q537 HydrophobicContact CB-CB 4.18Å; D534-Q537 PolarHBondContact O-N 2.96Å; D534-Q537 PolarHBondContact OD1-N 2.93Å; D534-Q537 VanDerWaalsContact OD1-N 3.14Å; D534-L538 WeakPolarHBondContact O-CA 3.49Å; D534-L538 PolarHBondContact O-N 3.18Å; D534-T539 PolarHBondContact N-O 2.96Å; D534-T539 PolarHBondContact O-N 3.49Å; D534-K541 HydrophobicContact CB-CD 4.05Å; D534-K541 HydrophobicContact CB-CG 4.4Å; D534-K541 VanDerWaalsContact OD2-CE 3.3Å; D534-K541 WeakPolarHBondContact OD2-CE 3.25Å; D534-K541 IonicContact OD2-NZ 2.65Å; D534-K541 PolarHBondContact OD2-NZ 3.29Å
535E67Low68.9Low79 Ų7952.2 Ų52.237%0.36926%0.256SS..THydrogen-bonded Turntrans-62.3-28.2-179.1-64.4-171.9167.200113I452 L533I452-E535 VanDerWaalsContact CD1-OE2 3.28Å; I452-E535 WeakPolarHBondContact CD1-OE2 3.43Å; L533-E535 PolarHBondContact O-N 3.38Å; L533-E535 VanDerWaalsContact O-N 3.14Å
536N66.4Low68.6Low157 Ų15748.3 Ų48.384%0.8424%0.241SC*.THydrogen-bonded Turntrans-75-37.8179.1-64.1-40.9000111.3D534D534-N536 PolarHBondContact O-N 2.96Å; D534-N536 WeakPolarHBondContact OD1-CB 3.49Å; D534-N536 PolarHBondContact OD1-N 3.42Å
537Q67.3Low68Low117 Ų11747.8 Ų47.855%0.54724%0.239SC..THydrogen-bonded Turntrans-92.8-11.3-179.2-62.8-172.1-9.100113.1D534 T539 K541D534-Q537 HydrophobicContact CB-CB 4.18Å; D534-Q537 PolarHBondContact O-N 2.96Å; D534-Q537 PolarHBondContact OD1-N 2.93Å; D534-Q537 VanDerWaalsContact OD1-N 3.14Å; Q537-T539 WeakPolarHBondContact CB-OG1 3.3Å; Q537-T539 PolarHBondContact O-N 3.25Å; Q537-K541 VanDerWaalsContact OE1-CE 3.23Å; Q537-K541 VanDerWaalsContact OE1-NZ 3.14Å
538L72.8Confident67.1Low114 Ų11454.1 Ų54.160%0.59727%0.266SS*.THydrogen-bonded Turntrans5041.2-170.7-66.8171.7000111.9P480 D534P480-L538 WeakPolarHBondContact CB-O 3.39Å; P480-L538 HydrophobicContact CG-CB 3.89Å; P480-L538 HydrophobicContact CG-CD2 4.22Å; P480-L538 WeakPolarHBondContact CG-O 3.45Å; D534-L538 WeakPolarHBondContact O-CA 3.49Å; D534-L538 PolarHBondContact O-N 3.18Å
539T76.5Confident66.1Low63 Ų6356.6 Ų56.639%0.38728%0.277SS..EExtended strand (participates in β ladder)trans-131.1148.3-179.952.40000111.1D534 Q537D534-T539 PolarHBondContact N-O 2.96Å; D534-T539 PolarHBondContact O-N 3.49Å; Q537-T539 WeakPolarHBondContact CB-OG1 3.3Å; Q537-T539 PolarHBondContact O-N 3.25Å
540W78.7Confident64.9Low33 Ų3361.2 Ų61.213%0.12530%0.302CS..EExtended strand (participates in β ladder)trans-83.6122.3174-69.498.1000109.6I470 P480 F482 L494 I501 L503 Y531 L533I470-W540 HydrophobicContact CD1-CH2 3.8Å; I470-W540 HydrophobicContact CD1-CZ2 3.46Å; I470-W540 VanDerWaalsContact CD1-CZ2 3.46Å; P480-W540 PolarHBondContact O-NE1 3.26Å; F482-W540 HydrophobicContact CB-CG 4.24Å; F482-W540 HydrophobicContact CD2-CB 3.65Å; F482-W540 AromaticContact CD2-CD1 3.77Å; F482-W540 HydrophobicContact CD2-CD2 4.39Å; F482-W540 AromaticContact CD2-CG 3.65Å; F482-W540 HydrophobicContact CD2-CG 3.65Å; F482-W540 HydrophobicContact CE2-CB 4.11Å; F482-W540 HydrophobicContact CG-CG 4.24Å; L494-W540 HydrophobicContact CD1-CH2 4.16Å; I501-W540 HydrophobicContact CG2-CH2 3.94Å; I501-W540 HydrophobicContact CG2-CZ3 4.44Å; L503-W540 HydrophobicContact CB-CE3 3.97Å; L503-W540 HydrophobicContact CB-CH2 3.62Å; L503-W540 HydrophobicContact CB-CZ2 4.47Å; L503-W540 HydrophobicContact CB-CZ3 3.32Å; L503-W540 HydrophobicContact CD2-CH2 4.31Å; L503-W540 HydrophobicContact CD2-CZ2 4.38Å; L503-W540 HydrophobicContact CD2-CZ3 4.4Å; L503-W540 HydrophobicContact CG-CZ3 4.49Å; Y531-W540 HydrophobicContact CD1-CB 4.38Å; L533-W540 HydrophobicContact CB-CD2 4.47Å; L533-W540 HydrophobicContact CB-CE3 4.04Å; L533-W540 HydrophobicContact CB-CH2 4.05Å; L533-W540 HydrophobicContact CB-CZ2 4.43Å; L533-W540 HydrophobicContact CB-CZ3 3.83Å; L533-W540 HydrophobicContact CD1-CD2 4.09Å; L533-W540 HydrophobicContact CD1-CG 4.46Å; L533-W540 HydrophobicContact CD1-CZ2 4.17Å
541K73.6Confident63.7Low92 Ų9262 Ų6240%0.431%0.305SS..EExtended strand (participates in β ladder)trans-103.6119.4175.3-70.2-175.4175.4172.60109.4Y531 N532 D534 Q537 T543Y531-K541 CarbonylContact C-O 3.54Å; Y531-K541 VanDerWaalsContact CA-O 3.31Å; Y531-K541 WeakPolarHBondContact CA-O 3.15Å; N532-K541 PolarHBondContact N-O 3.11Å; N532-K541 PolarHBondContact O-N 2.97Å; D534-K541 HydrophobicContact CB-CD 4.05Å; D534-K541 HydrophobicContact CB-CG 4.4Å; D534-K541 VanDerWaalsContact OD2-CE 3.3Å; D534-K541 WeakPolarHBondContact OD2-CE 3.25Å; D534-K541 IonicContact OD2-NZ 2.65Å; D534-K541 PolarHBondContact OD2-NZ 3.29Å; Q537-K541 VanDerWaalsContact OE1-CE 3.23Å; Q537-K541 VanDerWaalsContact OE1-NZ 3.14Å; K541-T543 PolarHBondContact O-N 3.12Å
542K71.7Confident62.2Low59 Ų5966.7 Ų66.726%0.25733%0.327SS..EExtended strand (participates in β ladder)trans-64116175.7-171.2174.7179.4162.30109.8D529 I530 Y531D529-K542 WeakPolarHBondContact OD1-CE 3.4Å; D529-K542 IonicContact OD1-NZ 2.76Å; D529-K542 PolarHBondContact OD1-NZ 2.98Å; I530-K542 CarbonylContact O-C 3.55Å; Y531-K542 HydrophobicContact CD1-CB 3.86Å; Y531-K542 HydrophobicContact CD1-CG 4.31Å; Y531-K542 HydrophobicContact CE1-CB 3.62Å; Y531-K542 HydrophobicContact CE1-CD 4.2Å; Y531-K542 HydrophobicContact CE1-CG 3.82Å
543T61.8Low60.9Low38 Ų3865.3 Ų65.323%0.23332%0.32CS..EExtended strand (participates in β ladder)trans-93.5105.1167.248.50000106.7I530 N532 K541 I545I530-T543 VanDerWaalsContact C-OG1 3.31Å; I530-T543 WeakPolarHBondContact CB-OG1 3.46Å; I530-T543 VanDerWaalsContact CG2-OG1 3.22Å; I530-T543 WeakPolarHBondContact CG2-OG1 3.28Å; I530-T543 PolarHBondContact O-N 3.07Å; I530-T543 VanDerWaalsContact O-O 3.05Å; I530-T543 PolarHBondContact O-OG1 3.29Å; N532-T543 HydrophobicContact CB-CG2 3.95Å; K541-T543 PolarHBondContact O-N 3.12Å; T543-I545 PolarHBondContact O-N 3.21Å; T543-I545 VanDerWaalsContact O-N 3.1Å
544H55.2Low59.3Low110 Ų11071.1 Ų71.151%0.50935%0.347SS..  trans-63.1110.1-164.1-93.4-92.8000113.8Q585H544-Q585 PolarHBondContact O-NE2 2.86Å; H544-Q585 PolarHBondContact O-OE1 2.7Å
545I54.4Low58.1Low10 Ų1070.9 Ų70.95%0.05135%0.349CS..  trans-127.2130.1150.8-71163.2000104.6F528 I530 T543 L582 F615F528-I545 CarbonylContact O-C 3.6Å; I530-I545 HydrophobicContact CD1-CD1 3.49Å; I530-I545 VanDerWaalsContact CD1-CD1 3.49Å; I530-I545 HydrophobicContact CG1-CD1 4.13Å; T543-I545 PolarHBondContact O-N 3.21Å; T543-I545 VanDerWaalsContact O-N 3.1Å; I545-L582 HydrophobicContact CD1-CD2 3.18Å; I545-F615 HydrophobicContact CB-CD2 4.42Å; I545-F615 HydrophobicContact CB-CE2 4.16Å; I545-F615 HydrophobicContact CB-CZ 4.21Å; I545-F615 HydrophobicContact CD1-CD2 4.13Å; I545-F615 HydrophobicContact CD1-CE2 3.4Å; I545-F615 HydrophobicContact CD1-CZ 3.84Å; I545-F615 HydrophobicContact CG1-CD2 3.81Å; I545-F615 HydrophobicContact CG1-CE2 3.56Å; I545-F615 HydrophobicContact CG1-CZ 4.08Å; I545-F615 HydrophobicContact CG2-CD1 3.57Å; I545-F615 HydrophobicContact CG2-CD2 3.85Å; I545-F615 HydrophobicContact CG2-CE1 3.17Å; I545-F615 HydrophobicContact CG2-CE2 3.52Å; I545-F615 HydrophobicContact CG2-CG 3.89Å; I545-F615 HydrophobicContact CG2-CZ 3.15Å
546V49.5Very low57.5Low22 Ų2267.3 Ų67.313%0.13333%0.332CS..  trans-132.199.5165-175.50000105.2T527 K548 L612T527-V546 HydrophobicContact CG2-CG1 4.24Å; V546-K548 HydrophobicContact CG1-CG 3.56Å; V546-K548 PolarHBondContact O-N 2.85Å; V546-L612 HydrophobicContact CB-CD1 4.14Å
547G48.8Very low57.1Low2 Ų260.4 Ų60.42%0.02130%0.296CS..  trans-70.978.7168.600000109.9K549G547-K549 PolarHBondContact O-N 3.19Å
548K46.4Very low56.8Low138 Ų13855.4 Ų55.460%0.627%0.273SS*.  trans-78.457.8169.1-66-168.1-166.2155.60110.2V546 L612V546-K548 HydrophobicContact CG1-CG 3.56Å; V546-K548 PolarHBondContact O-N 2.85Å; K548-L612 HydrophobicContact CB-CD2 3.85Å; K548-L612 HydrophobicContact CD-CD2 3.85Å; K548-L612 HydrophobicContact CG-CD2 3.94Å
549K47Very low56Low59 Ų5952 Ų5226%0.25726%0.255SS..  trans-101.2120.9166.7-173.2162.6173.4-169.50107.7G547 F551 V765G547-K549 PolarHBondContact O-N 3.19Å; K549-F551 HydrophobicContact CB-CD2 4.09Å; K549-F551 HydrophobicContact CB-CE1 4.16Å; K549-F551 HydrophobicContact CB-CE2 3.48Å; K549-F551 VanDerWaalsContact CB-CE2 3.48Å; K549-F551 HydrophobicContact CB-CZ 3.5Å; K549-F551 VanDerWaalsContact CB-CZ 3.5Å; K549-F551 HydrophobicContact CD-CD1 4.39Å; K549-F551 HydrophobicContact CD-CE1 3.49Å; K549-F551 VanDerWaalsContact CD-CE1 3.49Å; K549-F551 HydrophobicContact CD-CE2 4.3Å; K549-F551 HydrophobicContact CD-CZ 3.42Å; K549-F551 VanDerWaalsContact CD-CZ 3.42Å; K549-F551 HydrophobicContact CG-CD1 4.11Å; K549-F551 HydrophobicContact CG-CD2 4.34Å; K549-F551 HydrophobicContact CG-CE1 3.62Å; K549-F551 HydrophobicContact CG-CE2 3.89Å; K549-F551 HydrophobicContact CG-CG 4.44Å; K549-F551 HydrophobicContact CG-CZ 3.48Å; K549-F551 VanDerWaalsContact CG-CZ 3.48Å; K549-F551 WeakPolarHBondContact O-CD2 3.47Å; K549-F551 PolarHBondContact O-N 3.12Å; K549-V765 VanDerWaalsContact NZ-CG2 3.35Å
550N45.2Very low55.1Low96 Ų9651.4 Ų51.451%0.51325%0.251SS..  trans-67.390.9172.8-69-26.5000107.1K525K525-N550 VanDerWaalsContact CE-OD1 3.22Å; K525-N550 WeakPolarHBondContact CE-OD1 3.34Å; K525-N550 WeakPolarHBondContact CG-OD1 3.34Å
551F48.1Very low53.9Low27 Ų2750.5 Ų50.512%0.11825%0.249CC..  trans-86.1138.2168.7-60.2-75000108.4K549 C553 V572 L578K549-F551 HydrophobicContact CB-CD2 4.09Å; K549-F551 HydrophobicContact CB-CE1 4.16Å; K549-F551 HydrophobicContact CB-CE2 3.48Å; K549-F551 VanDerWaalsContact CB-CE2 3.48Å; K549-F551 HydrophobicContact CB-CZ 3.5Å; K549-F551 VanDerWaalsContact CB-CZ 3.5Å; K549-F551 HydrophobicContact CD-CD1 4.39Å; K549-F551 HydrophobicContact CD-CE1 3.49Å; K549-F551 VanDerWaalsContact CD-CE1 3.49Å; K549-F551 HydrophobicContact CD-CE2 4.3Å; K549-F551 HydrophobicContact CD-CZ 3.42Å; K549-F551 VanDerWaalsContact CD-CZ 3.42Å; K549-F551 HydrophobicContact CG-CD1 4.11Å; K549-F551 HydrophobicContact CG-CD2 4.34Å; K549-F551 HydrophobicContact CG-CE1 3.62Å; K549-F551 HydrophobicContact CG-CE2 3.89Å; K549-F551 HydrophobicContact CG-CG 4.44Å; K549-F551 HydrophobicContact CG-CZ 3.48Å; K549-F551 VanDerWaalsContact CG-CZ 3.48Å; K549-F551 WeakPolarHBondContact O-CD2 3.47Å; K549-F551 PolarHBondContact O-N 3.12Å; F551-C553 HydrophobicContact CB-CB 4.01Å; F551-C553 PolarHBondContact O-N 3.27Å; F551-C553 PolarHBondContact O-SG 3.32Å; F551-V572 HydrophobicContact CB-CG1 3.25Å; F551-V572 HydrophobicContact CD1-CG1 3.78Å; F551-V572 HydrophobicContact CD2-CG1 3.8Å; F551-V572 HydrophobicContact CG-CG1 3.35Å; F551-L578 HydrophobicContact CD1-CD1 4.2Å; F551-L578 HydrophobicContact CD2-CD1 4.39Å; F551-L578 HydrophobicContact CE1-CD1 3.4Å; F551-L578 VanDerWaalsContact CE1-CD1 3.4Å; F551-L578 HydrophobicContact CE1-CD2 4.44Å; F551-L578 HydrophobicContact CE1-CG 4.49Å; F551-L578 HydrophobicContact CE2-CD1 3.61Å; F551-L578 HydrophobicContact CZ-CD1 3.06Å; F551-L578 HydrophobicContact CZ-CG 4.43Å
552H44.6Very low53Low110 Ų11047.2 Ų47.251%0.50924%0.237SC..  trans-72.987.2157.5-82.5-44.4000107.5H523H523-H552 AromaticContact CE1-CE1 3.29Å; H523-H552 PolarHBondContact CE1-CE1 2.82Å; H523-H552 AromaticContact CE1-NE2 3.65Å; H523-H552 AromaticContact ND1-CE1 3.31Å; H523-H552 PolarHBondContact ND1-CE1 2.85Å; H523-H552 VanDerWaalsContact ND1-CE1 3.31Å; H523-H552 AromaticContact ND1-ND1 3.83Å
553C49.9Very low51.9Low7 Ų749.2 Ų49.25%0.04725%0.25CS..  trans-116126-175.140.20000110.1K524 F526 F551 I556 V572K524-C553 PolarHBondContact O-SG 3.39Å; F526-C553 HydrophobicContact CD2-CB 4.4Å; F526-C553 WeakPolarHBondContact CD2-SG 3.13Å; F526-C553 HydrophobicContact CE2-CB 4.03Å; F526-C553 WeakPolarHBondContact CE2-SG 3.32Å; F551-C553 HydrophobicContact CB-CB 4.01Å; F551-C553 PolarHBondContact O-N 3.27Å; F551-C553 PolarHBondContact O-SG 3.32Å; C553-I556 HydrophobicContact CB-CG1 4.43Å; C553-V572 WeakPolarHBondContact CA-O 3.07Å; C553-V572 HydrophobicContact CB-CG1 3.63Å; C553-V572 WeakPolarHBondContact CB-O 3.17Å
554Q44.8Very low51.4Low129 Ų12951.4 Ų51.460%0.60326%0.26SS*.SBendtrans-77.1-37.6177.6-77177.3-22.600110.7K524 L632K524-Q554 PolarHBondContact NZ-O 2.83Å; Q554-L632 HydrophobicContact CB-CD1 3.58Å
555A50Low51.5Low26 Ų2646.5 Ų46.522%0.21524%0.238CC..  trans-159.8160.2177.900000109.9V572 L632A555-V572 CarbonylContact O-C 3.59Å; A555-V572 VanDerWaalsContact O-O 3.07Å; A555-L632 HydrophobicContact CB-CB 3.78Å; A555-L632 HydrophobicContact CB-CD1 3.86Å; A555-L632 HydrophobicContact CB-CG 4.33Å
556I55.7Low51.6Low4 Ų447 Ų472%0.02124%0.24CC..  trans-125.8134.2178.5-67.6-164.6000109.7V490 A506 F526 F528 C553 L571V490-I556 WeakPolarHBondContact CG1-O 3.26Å; A506-I556 HydrophobicContact CB-CG2 4.09Å; F526-I556 HydrophobicContact CB-CD1 3.29Å; F526-I556 HydrophobicContact CB-CG1 4.41Å; F526-I556 HydrophobicContact CD1-CB 4.07Å; F526-I556 HydrophobicContact CD1-CD1 3.55Å; F526-I556 HydrophobicContact CD1-CG1 3.77Å; F526-I556 HydrophobicContact CD2-CD1 3.59Å; F526-I556 HydrophobicContact CD2-CG1 4.06Å; F526-I556 HydrophobicContact CE1-CB 4.1Å; F526-I556 HydrophobicContact CE1-CD1 4.17Å; F526-I556 HydrophobicContact CE1-CG1 3.88Å; F526-I556 HydrophobicContact CE2-CD1 4.2Å; F526-I556 HydrophobicContact CE2-CG1 4.16Å; F526-I556 HydrophobicContact CG-CD1 3.2Å; F526-I556 HydrophobicContact CG-CG1 3.84Å; F526-I556 HydrophobicContact CZ-CD1 4.46Å; F526-I556 HydrophobicContact CZ-CG1 4.07Å; F528-I556 HydrophobicContact CE1-CG2 3.41Å; F528-I556 VanDerWaalsContact CE1-CG2 3.41Å; F528-I556 HydrophobicContact CE2-CD1 3.91Å; F528-I556 HydrophobicContact CE2-CG2 4.48Å; F528-I556 HydrophobicContact CZ-CB 4.43Å; F528-I556 HydrophobicContact CZ-CD1 3.58Å; F528-I556 HydrophobicContact CZ-CG1 4.47Å; F528-I556 HydrophobicContact CZ-CG2 3.28Å; C553-I556 HydrophobicContact CB-CG1 4.43Å; I556-L571 WeakPolarHBondContact CA-O 3.44Å
557T57.6Low52Low12 Ų1245.9 Ų45.97%0.07423%0.234CC..EExtended strand (participates in β ladder)trans-124.9131.4170.1-46.40000108.3D491 L571 L632D491-T557 WeakPolarHBondContact OD2-CG2 3.49Å; T557-L571 PolarHBondContact N-O 3.17Å; T557-L571 PolarHBondContact O-N 3.37Å; T557-L632 PolarHBondContact OG1-O 2.98Å; T557-L632 VanDerWaalsContact OG1-O 3.11Å
558I59.9Low52.6Low12 Ų1246 Ų466%0.06223%0.234CC..EExtended strand (participates in β ladder)trans-89.7122174.3-64.4166.5000108.1D491 L504 A506 F528 T560 V568D491-I558 HydrophobicContact CB-CD1 4.25Å; D491-I558 HydrophobicContact CB-CG1 4.35Å; D491-I558 PolarHBondContact OD2-N 2.8Å; L504-I558 HydrophobicContact CD2-CD1 4.13Å; L504-I558 HydrophobicContact CD2-CG1 4.39Å; L504-I558 HydrophobicContact CD2-CG2 3.33Å; L504-I558 HydrophobicContact CG-CD1 3.86Å; L504-I558 HydrophobicContact CG-CG2 4.16Å; A506-I558 HydrophobicContact CB-CD1 3.33Å; A506-I558 HydrophobicContact CB-CG1 3.75Å; A506-I558 VanDerWaalsContact N-CD1 3.32Å; F528-I558 HydrophobicContact CD1-CD1 4.14Å; F528-I558 HydrophobicContact CD1-CG1 4.03Å; F528-I558 HydrophobicContact CE1-CD1 4.33Å; F528-I558 HydrophobicContact CE1-CG1 3.78Å; I558-T560 HydrophobicContact CG2-CG2 3.47Å; I558-T560 VanDerWaalsContact CG2-CG2 3.47Å; I558-V568 HydrophobicContact CG2-CG1 4.36Å
559L56.3Low53.2Low43 Ų4339.5 Ų39.523%0.22521%0.205CC..EExtended strand (participates in β ladder)trans-108.997.1168.7-64.2164000106.9V569 L571 L657L559-V569 WeakPolarHBondContact CA-O 3.39Å; L559-V569 HydrophobicContact CB-CB 3.92Å; L559-V569 HydrophobicContact CB-CG1 4.2Å; L559-V569 HydrophobicContact CD1-CG1 4.15Å; L559-V569 PolarHBondContact N-O 2.91Å; L559-V569 WeakPolarHBondContact O-CB 3.27Å; L559-V569 PolarHBondContact O-N 3.4Å; L559-L571 HydrophobicContact CD1-CD1 3.8Å; L559-L571 HydrophobicContact CD1-CG 4.14Å; L559-L657 HydrophobicContact CD1-CB 3.5Å; L559-L657 VanDerWaalsContact CD1-CB 3.5Å; L559-L657 HydrophobicContact CD1-CD1 3.73Å; L559-L657 HydrophobicContact CD1-CG 4.14Å
560T59Low53.9Low50 Ų5036.7 Ų36.731%0.30719%0.194SC..EExtended strand (participates in β ladder)trans-81.6132.9-177.152.80000112.1L504 I558 F565L504-T560 HydrophobicContact CD2-CG2 3.93Å; I558-T560 HydrophobicContact CG2-CG2 3.47Å; I558-T560 VanDerWaalsContact CG2-CG2 3.47Å; T560-F565 HydrophobicContact CG2-CD1 4.48Å; T560-F565 HydrophobicContact CG2-CE1 3.63Å; T560-F565 HydrophobicContact CG2-CZ 4.41Å
561V53.3Low54.7Low14 Ų1432.1 Ų32.19%0.08517%0.169CC..EExtended strand (participates in β ladder)trans-135.8138.9-178.81770000114.1V567 L659V561-V567 PolarHBondContact N-O 2.82Å; V561-L659 HydrophobicContact CB-CB 4.06Å; V561-L659 HydrophobicContact CB-CD2 3.45Å; V561-L659 VanDerWaalsContact CB-CD2 3.45Å; V561-L659 HydrophobicContact CB-CG 3.98Å; V561-L659 HydrophobicContact CG1-CB 3.87Å; V561-L659 HydrophobicContact CG1-CD2 3.42Å; V561-L659 VanDerWaalsContact CG1-CD2 3.42Å; V561-L659 HydrophobicContact CG1-CG 3.53Å; V561-L659 WeakPolarHBondContact CG1-O 3.47Å; V561-L659 HydrophobicContact CG2-CB 3.37Å; V561-L659 HydrophobicContact CG2-CD2 3.64Å; V561-L659 HydrophobicContact CG2-CG 3.87Å
562D53.2Low55.2Low24 Ų2431 Ų3113%0.12816%0.164CC..SBendtrans75.5146.2-178.398.19.5000115.9N564 F565 N566 Y694D562-N564 PolarHBondContact O-N 2.99Å; D562-N564 WeakPolarHBondContact OD1-CA 3.48Å; D562-N564 PolarHBondContact OD1-N 2.87Å; D562-F565 PolarHBondContact O-N 2.72Å; D562-F565 PolarHBondContact OD1-N 3.44Å; D562-N566 PolarHBondContact OD1-N 3.34Å; D562-N566 VanDerWaalsContact OD2-CB 3.3Å; D562-N566 WeakPolarHBondContact OD2-CB 3.36Å; D562-Y694 HydrophobicContact CB-CE1 4.33Å; D562-Y694 VanDerWaalsContact OD2-CE1 3.28Å; D562-Y694 WeakPolarHBondContact OD2-CE1 3.36Å; D562-Y694 PolarHBondContact OD2-OH 2.93Å
563D49.7Very low55.8Low101 Ų10126.3 Ų26.354%0.5414%0.144SC..THydrogen-bonded Turntrans-59.8-12.9-175.7-61.3-25.5000112.6S497S497-D563 WeakPolarHBondContact CB-O 3.23Å
564N51.5Low55.9Low84 Ų8427.4 Ų27.445%0.44915%0.152SC..THydrogen-bonded Turntrans-106.5-0.8-177.6-63.3-25.5000112.9D562 N566D562-N564 PolarHBondContact O-N 2.99Å; D562-N564 WeakPolarHBondContact OD1-CA 3.48Å; D562-N564 PolarHBondContact OD1-N 2.87Å; N564-N566 VanDerWaalsContact C-N 3.28Å; N564-N566 VanDerWaalsContact CB-OD1 3.26Å; N564-N566 WeakPolarHBondContact CB-OD1 3.43Å; N564-N566 PolarHBondContact O-N 3.15Å; N564-N566 PolarHBondContact O-OD1 2.93Å
565F55.7Low56.5Low7 Ų725.3 Ų25.33%0.03114%0.141CC..  trans47.953.4-166.9-81.4-79.6000110.2S495 N502 L504 T560 D562 V567 L582S495-F565 VanDerWaalsContact CA-CE2 3.43Å; S495-F565 VanDerWaalsContact CB-CZ 3.44Å; N502-F565 HydrophobicContact CB-CD2 3.35Å; N502-F565 HydrophobicContact CB-CE2 3.19Å; N502-F565 HydrophobicContact CB-CG 4.48Å; N502-F565 HydrophobicContact CB-CZ 4.26Å; N502-F565 WeakPolarHBondContact O-CE2 3.39Å; N502-F565 WeakPolarHBondContact O-CZ 3.26Å; L504-F565 HydrophobicContact CB-CE1 3.95Å; L504-F565 HydrophobicContact CB-CZ 4.32Å; L504-F565 HydrophobicContact CD2-CE1 4.43Å; T560-F565 HydrophobicContact CG2-CD1 4.48Å; T560-F565 HydrophobicContact CG2-CE1 3.63Å; T560-F565 HydrophobicContact CG2-CZ 4.41Å; D562-F565 PolarHBondContact O-N 2.72Å; D562-F565 PolarHBondContact OD1-N 3.44Å; F565-V567 VanDerWaalsContact C-N 3.32Å; F565-L582 HydrophobicContact CB-CD1 3.75Å; F565-L582 HydrophobicContact CD1-CD1 4.46Å; F565-L582 WeakPolarHBondContact O-CB 3.34Å; F565-L582 WeakPolarHBondContact O-CD1 3.35Å; F565-L582 VanDerWaalsContact O-CG 3.3Å; F565-L582 WeakPolarHBondContact O-CG 3.38Å
566N56.6Low56.9Low19 Ų1926 Ų2610%0.10214%0.14CC..  trans-84.8-16.3172.9-67.3-2.4000111.2D562 N564 S581 L582 D583 Y694D562-N566 PolarHBondContact OD1-N 3.34Å; D562-N566 VanDerWaalsContact OD2-CB 3.3Å; D562-N566 WeakPolarHBondContact OD2-CB 3.36Å; N564-N566 VanDerWaalsContact C-N 3.28Å; N564-N566 VanDerWaalsContact CB-OD1 3.26Å; N564-N566 WeakPolarHBondContact CB-OD1 3.43Å; N564-N566 PolarHBondContact O-N 3.15Å; N564-N566 PolarHBondContact O-OD1 2.93Å; N566-S581 CarbonylContact O-C 3.48Å; N566-S581 VanDerWaalsContact O-CA 3.27Å; N566-S581 WeakPolarHBondContact O-CA 3.17Å; N566-L582 PolarHBondContact O-N 2.8Å; N566-D583 PolarHBondContact ND2-OD1 3.44Å; N566-D583 PolarHBondContact ND2-OD2 3.13Å; N566-D583 PolarHBondContact OD1-OD1 2.83Å; N566-Y694 WeakPolarHBondContact CB-OH 3.27Å
567V58.4Low57.3Low0 Ų026 Ų260%014%0.141CC..EExtended strand (participates in β ladder)trans-138.9126.9-179.6-174.50000112V561 F565 V569 I579 Y580 L659 Y694 F722V561-V567 PolarHBondContact N-O 2.82Å; F565-V567 VanDerWaalsContact C-N 3.32Å; V567-V569 HydrophobicContact CG1-CG2 4.29Å; V567-I579 HydrophobicContact CG1-CG2 3.22Å; V567-Y580 CarbonylContact C-O 3.54Å; V567-Y580 VanDerWaalsContact CA-O 3.24Å; V567-Y580 WeakPolarHBondContact CA-O 3.48Å; V567-L659 HydrophobicContact CB-CD2 3.88Å; V567-L659 HydrophobicContact CG1-CD2 3.44Å; V567-L659 VanDerWaalsContact CG1-CD2 3.44Å; V567-Y694 HydrophobicContact CB-CE1 4.34Å; V567-Y694 HydrophobicContact CG2-CD1 3.84Å; V567-Y694 HydrophobicContact CG2-CD2 4.29Å; V567-Y694 HydrophobicContact CG2-CE1 3.5Å; V567-Y694 VanDerWaalsContact CG2-CE1 3.5Å; V567-Y694 HydrophobicContact CG2-CE2 3.97Å; V567-Y694 HydrophobicContact CG2-CG 4.22Å; V567-F722 HydrophobicContact CG1-CZ 4.3Å; V567-F722 HydrophobicContact CG2-CD2 4.33Å; V567-F722 HydrophobicContact CG2-CE2 3.71Å; V567-F722 HydrophobicContact CG2-CZ 4.06Å
568V61.4Low57.7Low4 Ų425.5 Ų25.52%0.02414%0.137CC..EExtended strand (participates in β ladder)trans-110.1122.4170.6-179.90000108.8L504 I558 C570 I579 Y580 L582L504-V568 HydrophobicContact CD2-CB 4.26Å; L504-V568 HydrophobicContact CD2-CG1 3.46Å; L504-V568 VanDerWaalsContact CD2-CG1 3.46Å; L504-V568 HydrophobicContact CD2-CG2 3.73Å; I558-V568 HydrophobicContact CG2-CG1 4.36Å; V568-C570 VanDerWaalsContact CG1-SG 3.55Å; V568-I579 CarbonylContact O-C 3.56Å; V568-I579 WeakPolarHBondContact O-CA 3.33Å; V568-Y580 PolarHBondContact N-O 3.28Å; V568-Y580 PolarHBondContact O-N 2.76Å; V568-L582 HydrophobicContact CG2-CD1 3.38Å; V568-L582 HydrophobicContact CG2-CD2 4.14Å; V568-L582 HydrophobicContact CG2-CG 3.92Å
569V60.1Low58Low1 Ų124.9 Ų24.91%0.00613%0.134CC..EExtended strand (participates in β ladder)trans-100.4117.3172.6179.60000108L559 V567 L577 L578 I579 L659L559-V569 WeakPolarHBondContact CA-O 3.39Å; L559-V569 HydrophobicContact CB-CB 3.92Å; L559-V569 HydrophobicContact CB-CG1 4.2Å; L559-V569 HydrophobicContact CD1-CG1 4.15Å; L559-V569 PolarHBondContact N-O 2.91Å; L559-V569 WeakPolarHBondContact O-CB 3.27Å; L559-V569 PolarHBondContact O-N 3.4Å; V567-V569 HydrophobicContact CG1-CG2 4.29Å; V569-L577 HydrophobicContact CG1-CD1 3.33Å; V569-L577 HydrophobicContact CG1-CD2 4Å; V569-L577 HydrophobicContact CG1-CG 3.75Å; V569-L578 CarbonylContact C-O 3.38Å; V569-L578 WeakPolarHBondContact CA-O 3.31Å; V569-I579 HydrophobicContact CG1-CG1 4.29Å; V569-I579 HydrophobicContact CG2-CD1 4.37Å; V569-I579 HydrophobicContact CG2-CG1 4.05Å; V569-I579 HydrophobicContact CG2-CG2 4.1Å; V569-L659 HydrophobicContact CG2-CB 4.45Å; V569-L659 HydrophobicContact CG2-CD2 3.69Å
570C62Low58.4Low1 Ų123 Ų231%0.00712%0.124CC..EExtended strand (participates in β ladder)trans-109.7124.7174.9-58.80000109.5F528 V568 V572 L578 Y580F528-C570 HydrophobicContact CE1-CB 4.03Å; F528-C570 WeakPolarHBondContact CE1-SG 3.45Å; F528-C570 HydrophobicContact CE2-CB 4.41Å; F528-C570 HydrophobicContact CZ-CB 3.65Å; F528-C570 WeakPolarHBondContact CZ-SG 3.38Å; V568-C570 VanDerWaalsContact CG1-SG 3.55Å; C570-V572 HydrophobicContact CB-CG2 4.15Å; C570-L578 PolarHBondContact N-O 2.82Å; C570-L578 PolarHBondContact O-N 3.33Å; C570-Y580 HydrophobicContact CB-CE2 4Å
571L61.6Low58.4Low0 Ų020.8 Ų20.80%011%0.111CC..EExtended strand (participates in β ladder)trans-78.6128.6162.1-74.9164.3000108.1I556 T557 L559 L577 I630 L632 L657I556-L571 WeakPolarHBondContact CA-O 3.44Å; T557-L571 PolarHBondContact N-O 3.17Å; T557-L571 PolarHBondContact O-N 3.37Å; L559-L571 HydrophobicContact CD1-CD1 3.8Å; L559-L571 HydrophobicContact CD1-CG 4.14Å; L571-L577 HydrophobicContact CD2-CB 4.39Å; L571-L577 HydrophobicContact CD2-CD1 3.3Å; L571-L577 HydrophobicContact CD2-CG 4.48Å; L571-L577 HydrophobicContact CG-CD1 3.67Å; L571-I630 HydrophobicContact CD1-CG2 4.17Å; L571-I630 HydrophobicContact CD2-CB 4.34Å; L571-I630 HydrophobicContact CD2-CD1 3.43Å; L571-I630 VanDerWaalsContact CD2-CD1 3.43Å; L571-I630 HydrophobicContact CD2-CG1 4.37Å; L571-I630 HydrophobicContact CD2-CG2 3.45Å; L571-I630 VanDerWaalsContact CD2-CG2 3.45Å; L571-I630 HydrophobicContact CG-CG2 4.39Å; L571-L632 HydrophobicContact CB-CD2 4.34Å; L571-L657 HydrophobicContact CD1-CD1 4.02Å; L571-L657 HydrophobicContact CD2-CD1 3.94Å; L571-L657 HydrophobicContact CG-CD1 4.27Å
572V58.1Low58.7Low2 Ų221 Ų211%0.01211%0.111CC..  trans-119.7-40-172.3174.10000111.2F551 C553 A555 C570 D576 L578F551-V572 HydrophobicContact CB-CG1 3.25Å; F551-V572 HydrophobicContact CD1-CG1 3.78Å; F551-V572 HydrophobicContact CD2-CG1 3.8Å; F551-V572 HydrophobicContact CG-CG1 3.35Å; C553-V572 WeakPolarHBondContact CA-O 3.07Å; C553-V572 HydrophobicContact CB-CG1 3.63Å; C553-V572 WeakPolarHBondContact CB-O 3.17Å; A555-V572 CarbonylContact O-C 3.59Å; A555-V572 VanDerWaalsContact O-O 3.07Å; C570-V572 HydrophobicContact CB-CG2 4.15Å; V572-D576 PolarHBondContact N-O 3.45Å; V572-D576 VanDerWaalsContact N-O 3.1Å; V572-L578 HydrophobicContact CB-CD1 4.22Å; V572-L578 HydrophobicContact CB-CG 4.45Å; V572-L578 HydrophobicContact CG1-CD1 4.48Å; V572-L578 HydrophobicContact CG2-CB 4.32Å; V572-L578 HydrophobicContact CG2-CD1 3.4Å; V572-L578 HydrophobicContact CG2-CG 3.79Å
573S56.6Low58.7Low13 Ų1322.7 Ų22.79%0.09112%0.12CC..SBendtrans-136.1171.6175.578.20000109.2K575 D576S573-K575 PolarHBondContact O-N 2.94Å; S573-K575 PolarHBondContact OG-N 3.22Å; S573-D576 PolarHBondContact N-O 3.23Å; S573-D576 PolarHBondContact O-N 3.32Å; S573-D576 WeakPolarHBondContact OG-CB 3.33Å; S573-D576 PolarHBondContact OG-N 3.45Å; S573-D576 PolarHBondContact OG-OD2 3.34Å
574S53.4Low58.6Low29 Ų2921.5 Ų21.520%0.20311%0.111CC..SBendtrans-64.22.4170.868.20000112.9V629 I630S574-V629 CarbonylContact O-C 3.55Å; S574-V629 VanDerWaalsContact O-CA 3.24Å; S574-V629 WeakPolarHBondContact O-CA 3.44Å; S574-I630 WeakPolarHBondContact CA-O 3.31Å; S574-I630 PolarHBondContact O-N 3.28Å
575K57.4Low58.3Low86 Ų8620.8 Ų20.837%0.37411%0.106SC..SBendtrans-132.2-14.5176.4-63.6-175.1177.5-177.90114S573 S623 L624S573-K575 PolarHBondContact O-N 2.94Å; S573-K575 PolarHBondContact OG-N 3.22Å; K575-S623 CarbonylContact O-C 3.56Å; K575-S623 WeakPolarHBondContact O-CA 3.18Å; K575-L624 PolarHBondContact O-N 3.01Å
576D57.8Low57.5Low39 Ų3925.3 Ų25.321%0.20913%0.127CC..EExtended strand (participates in β ladder)trans-121126-171.5-61-64.1000112.4V572 S573 Q621 S623V572-D576 PolarHBondContact N-O 3.45Å; V572-D576 VanDerWaalsContact N-O 3.1Å; S573-D576 PolarHBondContact N-O 3.23Å; S573-D576 PolarHBondContact O-N 3.32Å; S573-D576 WeakPolarHBondContact OG-CB 3.33Å; S573-D576 PolarHBondContact OG-N 3.45Å; S573-D576 PolarHBondContact OG-OD2 3.34Å; D576-Q621 PolarHBondContact OD1-NE2 3.43Å; D576-S623 WeakPolarHBondContact OD1-CB 3.23Å; D576-S623 PolarHBondContact OD1-OG 2.84Å
577L64.4Low56.4Low5 Ų530.4 Ų30.43%0.02615%0.154CC..EExtended strand (participates in β ladder)trans-106.5130.2166.5-175.281.5000108.4V569 L571 I579 I622 L657 L696V569-L577 HydrophobicContact CG1-CD1 3.33Å; V569-L577 HydrophobicContact CG1-CD2 4Å; V569-L577 HydrophobicContact CG1-CG 3.75Å; L571-L577 HydrophobicContact CD2-CB 4.39Å; L571-L577 HydrophobicContact CD2-CD1 3.3Å; L571-L577 HydrophobicContact CD2-CG 4.48Å; L571-L577 HydrophobicContact CG-CD1 3.67Å; L577-I579 HydrophobicContact CD2-CD1 4.28Å; L577-I579 HydrophobicContact CD2-CG1 4.36Å; L577-I579 HydrophobicContact CG-CG1 4.5Å; L577-I622 HydrophobicContact CB-CB 4.22Å; L577-I622 HydrophobicContact CD2-CD1 4.17Å; L577-I622 PolarHBondContact N-O 3.31Å; L577-I622 PolarHBondContact O-N 3.13Å; L577-L657 HydrophobicContact CD1-CD1 3.92Å; L577-L657 HydrophobicContact CD1-CD2 4.25Å; L577-L657 HydrophobicContact CD2-CD2 3.88Å; L577-L696 HydrophobicContact CD2-CD1 4.48Å; L577-L696 HydrophobicContact CD2-CD2 3.78Å
578L65.5Low55Low1 Ų134.6 Ų34.61%0.00518%0.182CC..EExtended strand (participates in β ladder)trans-111137.8174.2-61.7179.7000109.8F551 V569 C570 V572 Y580 I620 Q621F551-L578 HydrophobicContact CD1-CD1 4.2Å; F551-L578 HydrophobicContact CD2-CD1 4.39Å; F551-L578 HydrophobicContact CE1-CD1 3.4Å; F551-L578 VanDerWaalsContact CE1-CD1 3.4Å; F551-L578 HydrophobicContact CE1-CD2 4.44Å; F551-L578 HydrophobicContact CE1-CG 4.49Å; F551-L578 HydrophobicContact CE2-CD1 3.61Å; F551-L578 HydrophobicContact CZ-CD1 3.06Å; F551-L578 HydrophobicContact CZ-CG 4.43Å; V569-L578 CarbonylContact C-O 3.38Å; V569-L578 WeakPolarHBondContact CA-O 3.31Å; C570-L578 PolarHBondContact N-O 2.82Å; C570-L578 PolarHBondContact O-N 3.33Å; V572-L578 HydrophobicContact CB-CD1 4.22Å; V572-L578 HydrophobicContact CB-CG 4.45Å; V572-L578 HydrophobicContact CG1-CD1 4.48Å; V572-L578 HydrophobicContact CG2-CB 4.32Å; V572-L578 HydrophobicContact CG2-CD1 3.4Å; V572-L578 HydrophobicContact CG2-CG 3.79Å; L578-Y580 HydrophobicContact CB-CD2 4.49Å; L578-Y580 HydrophobicContact CB-CE2 3.76Å; L578-Y580 HydrophobicContact CD1-CE2 4.33Å; L578-Y580 WeakPolarHBondContact CD1-OH 3.37Å; L578-I620 WeakPolarHBondContact CA-O 3.45Å; L578-Q621 HydrophobicContact CD2-CB 3.6Å; L578-Q621 HydrophobicContact CD2-CG 3.66Å
579I65.3Low53.6Low0 Ų039.9 Ų39.90%021%0.21CC..EExtended strand (participates in β ladder)trans-123.7118.9177.4-51.8-174.9000107.5V567 V568 V569 L577 S619 I620 I622 L696 L720 F722V567-I579 HydrophobicContact CG1-CG2 3.22Å; V568-I579 CarbonylContact O-C 3.56Å; V568-I579 WeakPolarHBondContact O-CA 3.33Å; V569-I579 HydrophobicContact CG1-CG1 4.29Å; V569-I579 HydrophobicContact CG2-CD1 4.37Å; V569-I579 HydrophobicContact CG2-CG1 4.05Å; V569-I579 HydrophobicContact CG2-CG2 4.1Å; L577-I579 HydrophobicContact CD2-CD1 4.28Å; L577-I579 HydrophobicContact CD2-CG1 4.36Å; L577-I579 HydrophobicContact CG-CG1 4.5Å; I579-S619 CarbonylContact O-C 3.46Å; I579-S619 VanDerWaalsContact O-CA 3.27Å; I579-S619 WeakPolarHBondContact O-CA 3.33Å; I579-I620 HydrophobicContact CB-CB 4.22Å; I579-I620 PolarHBondContact N-O 3.23Å; I579-I620 PolarHBondContact O-N 3.04Å; I579-I622 HydrophobicContact CD1-CD1 3.71Å; I579-L696 HydrophobicContact CD1-CD2 3.99Å; I579-L720 HydrophobicContact CD1-CD1 3.54Å; I579-L720 HydrophobicContact CG2-CD1 4.5Å; I579-F722 HydrophobicContact CG2-CZ 3.91Å
580Y65Low52.3Low3 Ų347.2 Ų47.21%0.01224%0.244CC..EExtended strand (participates in β ladder)trans-105.1126.9179.8-60.2-84.2000109.3V567 V568 C570 L578 F615V567-Y580 CarbonylContact C-O 3.54Å; V567-Y580 VanDerWaalsContact CA-O 3.24Å; V567-Y580 WeakPolarHBondContact CA-O 3.48Å; V568-Y580 PolarHBondContact N-O 3.28Å; V568-Y580 PolarHBondContact O-N 2.76Å; C570-Y580 HydrophobicContact CB-CE2 4Å; L578-Y580 HydrophobicContact CB-CD2 4.49Å; L578-Y580 HydrophobicContact CB-CE2 3.76Å; L578-Y580 HydrophobicContact CD1-CE2 4.33Å; L578-Y580 WeakPolarHBondContact CD1-OH 3.37Å; Y580-F615 AromaticContact CD1-CD1 3.86Å; Y580-F615 HydrophobicContact CD1-CD1 3.86Å; Y580-F615 AromaticContact CD1-CE1 3.12Å; Y580-F615 HydrophobicContact CD1-CE1 3.12Å; Y580-F615 HydrophobicContact CD1-CE2 4.38Å; Y580-F615 AromaticContact CD1-CZ 3.43Å; Y580-F615 HydrophobicContact CD1-CZ 3.43Å; Y580-F615 VanDerWaalsContact CD1-CZ 3.43Å; Y580-F615 AromaticContact CE1-CD1 4Å; Y580-F615 HydrophobicContact CE1-CD1 4Å; Y580-F615 AromaticContact CE1-CE1 3.45Å; Y580-F615 HydrophobicContact CE1-CE1 3.45Å; Y580-F615 VanDerWaalsContact CE1-CE1 3.45Å; Y580-F615 HydrophobicContact CE1-CZ 4.22Å; Y580-F615 AromaticContact CG-CE1 3.72Å; Y580-F615 HydrophobicContact CG-CE1 3.72Å; Y580-F615 AromaticContact CG-CZ 3.62Å; Y580-F615 HydrophobicContact CG-CZ 3.62Å
581S60.1Low50.8Low4 Ų455.3 Ų55.33%0.02828%0.281CS..EExtended strand (participates in β ladder)trans-87.6128.9167.2-178.20000110N566N566-S581 CarbonylContact O-C 3.48Å; N566-S581 VanDerWaalsContact O-CA 3.27Å; N566-S581 WeakPolarHBondContact O-CA 3.17Å
582L59.7Low49.3Very low18 Ų1863.1 Ų63.19%0.09432%0.318CS..  trans-96.5-9.5179.6-58.5-173.7000112.8I530 I545 F565 N566 V568 H584 Q585 F615I530-L582 HydrophobicContact CD1-CD1 3.38Å; I530-L582 HydrophobicContact CD1-CD2 3.86Å; I530-L582 HydrophobicContact CD1-CG 4.3Å; I545-L582 HydrophobicContact CD1-CD2 3.18Å; F565-L582 HydrophobicContact CB-CD1 3.75Å; F565-L582 HydrophobicContact CD1-CD1 4.46Å; F565-L582 WeakPolarHBondContact O-CB 3.34Å; F565-L582 WeakPolarHBondContact O-CD1 3.35Å; F565-L582 VanDerWaalsContact O-CG 3.3Å; F565-L582 WeakPolarHBondContact O-CG 3.38Å; N566-L582 PolarHBondContact O-N 2.8Å; V568-L582 HydrophobicContact CG2-CD1 3.38Å; V568-L582 HydrophobicContact CG2-CD2 4.14Å; V568-L582 HydrophobicContact CG2-CG 3.92Å; L582-H584 PolarHBondContact O-N 3.45Å; L582-Q585 PolarHBondContact O-N 2.69Å; L582-F615 HydrophobicContact CD2-CE2 3.85Å; L582-F615 HydrophobicContact CD2-CZ 4.21Å
583D52.9Low47.8Very low59 Ų5971 Ų7132%0.31635%0.354SS..THydrogen-bonded Turntrans-56.9-14.7-179.7-89.1-36.9000113.8N566 Q585N566-D583 PolarHBondContact ND2-OD1 3.44Å; N566-D583 PolarHBondContact ND2-OD2 3.13Å; N566-D583 PolarHBondContact OD1-OD1 2.83Å; D583-Q585 PolarHBondContact O-N 3.09Å
584H46.9Very low46.3Very low76 Ų7675.8 Ų75.835%0.35239%0.385SS..THydrogen-bonded Turntrans-73-21.1179.5-70-64.7000114.6L582L582-H584 PolarHBondContact O-N 3.45Å
585Q45Very low45.2Very low70 Ų7080.2 Ų80.233%0.32741%0.411SS..SBendtrans-95.7-21-170.2-69.4-145.4-16.100115.8H544 L582 D583 N587 C588 L589H544-Q585 PolarHBondContact O-NE2 2.86Å; H544-Q585 PolarHBondContact O-OE1 2.7Å; L582-Q585 PolarHBondContact O-N 2.69Å; D583-Q585 PolarHBondContact O-N 3.09Å; Q585-N587 VanDerWaalsContact C-N 3.25Å; Q585-N587 PolarHBondContact O-N 3.09Å; Q585-C588 PolarHBondContact O-N 2.67Å; Q585-C588 VanDerWaalsContact O-N 3.15Å; Q585-L589 PolarHBondContact O-N 3Å
586Q40Very low43.7Very low101 Ų10185.4 Ų85.447%0.47243%0.433SS..Hα-helixtrans-66.9-26.6178.9-73.9-1742.800113
587N31.9Very low42.3Very low126 Ų12691.3 Ų91.367%0.67446%0.459SS*.Hα-helixtrans-74.9-22.6175.2-73.9-15.1000113.5Q585Q585-N587 VanDerWaalsContact C-N 3.25Å; Q585-N587 PolarHBondContact O-N 3.09Å
588C29.8Very low40.5Very low89 Ų89100 Ų10060%0.60150%0.5SS*.Hα-helixtrans-79.7-32.5177.6-67.80000112.2Q585 H590 H591Q585-C588 PolarHBondContact O-N 2.67Å; Q585-C588 VanDerWaalsContact O-N 3.15Å; C588-H590 VanDerWaalsContact C-N 3.32Å; C588-H590 PolarHBondContact O-N 3.34Å; C588-H591 PolarHBondContact O-N 2.77Å
589L32.4Very low38.8Very low114 Ų114107.3 Ų107.360%0.59754%0.537SS*.Hα-helixtrans-67.9-27.7178.8-86.3147.9000113.4Q585 H591Q585-L589 PolarHBondContact O-N 3Å; L589-H591 VanDerWaalsContact C-N 3.32Å; L589-H591 PolarHBondContact O-N 2.76Å
590H32Very low37.1Very low156 Ų156115.3 Ų115.372%0.72257%0.574SS**THydrogen-bonded Turntrans-79.5-9.9177.1-82.6-61.1000114.5C588C588-H590 VanDerWaalsContact C-N 3.32Å; C588-H590 PolarHBondContact O-N 3.34Å
591H31.6Very low35.1Very low171 Ų171120 Ų12079%0.79261%0.608SS**SBendtrans-104.6-1.8178.9-73.6-23.8000114.7C588 L589 Q593C588-H591 PolarHBondContact O-N 2.77Å; L589-H591 VanDerWaalsContact C-N 3.32Å; L589-H591 PolarHBondContact O-N 2.76Å; H591-Q593 PolarHBondContact O-N 2.84Å
592Q30.2Very low33.5Very low164 Ų164127 Ų12777%0.76665%0.645SS**  trans-90.374.5165.6-68.8-173.5-2.800110
593Q26.1Very low32.1Very low166 Ų166134.7 Ų134.778%0.77668%0.68SS**  trans-58.5137.7156.7-83.1-173.8-16.400108.1H591 V595H591-Q593 PolarHBondContact O-N 2.84Å; Q593-V595 PolarHBondContact O-N 2.77Å
594P26Very low30.8Very low115 Ų115136 Ų13675%0.74769%0.694SS**  trans-67.4101.4-179.728.2-31.3000107.5K596P594-K596 PolarHBondContact O-N 3.36Å
595V28.7Very low29.9Very low121 Ų121140.7 Ų140.773%0.73372%0.722SS**  trans-65.391.5163.6-179.40000105.5Q593 Q597Q593-V595 PolarHBondContact O-N 2.77Å; V595-Q597 VanDerWaalsContact C-N 3.26Å; V595-Q597 HydrophobicContact CG1-CB 4.33Å; V595-Q597 PolarHBondContact O-N 2.84Å
596K25.8Very low29Very low195 Ų195145.9 Ų145.985%0.84875%0.746SS**  trans-59.891.5164.7-80.2-179174.5178.50107.3P594P594-K596 PolarHBondContact O-N 3.36Å
597Q29.8Very low28.6Very low163 Ų163146.8 Ų146.876%0.76276%0.758SS**  trans-148.4120.8162.1-103164.921.800109.4V595 I599V595-Q597 VanDerWaalsContact C-N 3.26Å; V595-Q597 HydrophobicContact CG1-CB 4.33Å; V595-Q597 PolarHBondContact O-N 2.84Å; Q597-I599 PolarHBondContact O-N 3.24Å
598H25.6Very low28.7Very low188 Ų188143.5 Ų143.587%0.8774%0.742SS**  trans-30.3113.9165.5-84.3-97.7000113
599I30.8Very low28.8Very low154 Ų154145.5 Ų145.579%0.7975%0.747SS**  trans-137.3114.9150.9-57.3-177.8000106.7Q597Q597-I599 PolarHBondContact O-N 3.24Å
600E28.3Very low28.8Very low168 Ų168144 Ų14479%0.78575%0.751SS**  trans-56.2154.5173.5-71.7166.3145.900111.2
601S24.4Very low29Very low101 Ų101140.8 Ų140.871%0.70674%0.739SS**SBendtrans-27.8143.9163.943.70000115
602D26.3Very low29.3Very low151 Ų151134.3 Ų134.381%0.80771%0.71SS**  trans9757.1167.4-54.2-26.3000117.7
603Q29.4Very low29.7Very low181 Ų181131.7 Ų131.785%0.84670%0.701SS**  trans-141.393.6152.9-69.2-166.22.600113.6
604S26.3Very low30.5Very low86 Ų86128.7 Ų128.760%0.60169%0.687SS**  trans13.5118.9137.258.40000120Q606S604-Q606 VanDerWaalsContact C-N 3.26Å; S604-Q606 PolarHBondContact O-N 3.31Å
605N28.3Very low31.4Very low175 Ų175124.3 Ų124.394%0.93666%0.657SS**  38.220.4120.4-75.2-12.1000121.9
606Q26.3Very low32.3Very low179 Ų179119.3 Ų119.384%0.83663%0.627SS**  trans-10235.8178.8-79.3-168.2-2.100114.2S604S604-Q606 VanDerWaalsContact C-N 3.26Å; S604-Q606 PolarHBondContact O-N 3.31Å
607V30.6Very low33.3Very low119 Ų119114.2 Ų114.272%0.72161%0.606SS**  trans-101.6104.1178.5-179.40000109.3
608V34.2Very low34.3Very low57 Ų57107.6 Ų107.635%0.34558%0.578SS.*  trans82.772142.1-175.60000117.2D611V608-D611 HydrophobicContact CG1-CB 3.26Å; V608-D611 VanDerWaalsContact CG1-CG 3.44Å; V608-D611 WeakPolarHBondContact CG1-OD2 3.41Å
609D31Very low35.8Very low132 Ų13298.7 Ų98.771%0.70654%0.537SS*.SBendtrans-83.2-22.4155.4-93.6-22.1000111.8L612D609-L612 WeakPolarHBondContact O-CB 3.13Å
610A32.7Very low37.2Very low82 Ų8292.3 Ų92.368%0.67850%0.504SS*.Hα-helixtrans-76.7-40.4-176.400000114.2L612A610-L612 PolarHBondContact O-N 2.82Å
611D36.7Very low38.8Very low88 Ų8885.3 Ų85.347%0.47147%0.471SS..Hα-helixtrans-74.6-13.7177.3-48.6-34.4000112.3V608 D613 Q614 F615V608-D611 HydrophobicContact CG1-CB 3.26Å; V608-D611 VanDerWaalsContact CG1-CG 3.44Å; V608-D611 WeakPolarHBondContact CG1-OD2 3.41Å; D611-D613 VanDerWaalsContact C-N 3.33Å; D611-D613 PolarHBondContact O-N 2.78Å; D611-Q614 PolarHBondContact O-N 2.78Å; D611-F615 PolarHBondContact O-N 2.83Å
612L37.1Very low40.5Very low36 Ų3680.6 Ų80.619%0.18844%0.438CS..Hα-helixtrans-64.1-37.9-179.3-13881000112V546 K548 D609 A610V546-L612 HydrophobicContact CB-CD1 4.14Å; K548-L612 HydrophobicContact CB-CD2 3.85Å; K548-L612 HydrophobicContact CD-CD2 3.85Å; K548-L612 HydrophobicContact CG-CD2 3.94Å; D609-L612 WeakPolarHBondContact O-CB 3.13Å; A610-L612 PolarHBondContact O-N 2.82Å
613D40.3Very low41.8Very low108 Ų10875.7 Ų75.758%0.57842%0.416SS*.Hα-helixtrans-72.6-33176.7-104-9.4000111.5D611 F615 C616 Q617D611-D613 VanDerWaalsContact C-N 3.33Å; D611-D613 PolarHBondContact O-N 2.78Å; D613-F615 PolarHBondContact O-N 3.27Å; D613-C616 PolarHBondContact O-N 2.83Å; D613-Q617 WeakPolarHBondContact O-CB 3.24Å; D613-Q617 WeakPolarHBondContact O-CG 3.5Å; D613-Q617 PolarHBondContact O-N 2.82Å
614Q42Very low42.9Very low103 Ų10368 Ų6848%0.48138%0.38SS..Hα-helixtrans-68.7-35-176.8-152.7172.724.100112.3D611 Q617 S618D611-Q614 PolarHBondContact O-N 2.78Å; Q614-Q617 WeakPolarHBondContact O-CB 3.13Å; Q614-Q617 PolarHBondContact O-N 3.27Å; Q614-S618 PolarHBondContact O-N 3.18Å
615F44Very low43.7Very low23 Ų2365.6 Ų65.610%0.10136%0.363CS..Hα-helixtrans-66.4-37.6175.8-172.6-100000112.9I545 Y580 L582 D611 D613 S618I545-F615 HydrophobicContact CB-CD2 4.42Å; I545-F615 HydrophobicContact CB-CE2 4.16Å; I545-F615 HydrophobicContact CB-CZ 4.21Å; I545-F615 HydrophobicContact CD1-CD2 4.13Å; I545-F615 HydrophobicContact CD1-CE2 3.4Å; I545-F615 HydrophobicContact CD1-CZ 3.84Å; I545-F615 HydrophobicContact CG1-CD2 3.81Å; I545-F615 HydrophobicContact CG1-CE2 3.56Å; I545-F615 HydrophobicContact CG1-CZ 4.08Å; I545-F615 HydrophobicContact CG2-CD1 3.57Å; I545-F615 HydrophobicContact CG2-CD2 3.85Å; I545-F615 HydrophobicContact CG2-CE1 3.17Å; I545-F615 HydrophobicContact CG2-CE2 3.52Å; I545-F615 HydrophobicContact CG2-CG 3.89Å; I545-F615 HydrophobicContact CG2-CZ 3.15Å; Y580-F615 AromaticContact CD1-CD1 3.86Å; Y580-F615 HydrophobicContact CD1-CD1 3.86Å; Y580-F615 AromaticContact CD1-CE1 3.12Å; Y580-F615 HydrophobicContact CD1-CE1 3.12Å; Y580-F615 HydrophobicContact CD1-CE2 4.38Å; Y580-F615 AromaticContact CD1-CZ 3.43Å; Y580-F615 HydrophobicContact CD1-CZ 3.43Å; Y580-F615 VanDerWaalsContact CD1-CZ 3.43Å; Y580-F615 AromaticContact CE1-CD1 4Å; Y580-F615 HydrophobicContact CE1-CD1 4Å; Y580-F615 AromaticContact CE1-CE1 3.45Å; Y580-F615 HydrophobicContact CE1-CE1 3.45Å; Y580-F615 VanDerWaalsContact CE1-CE1 3.45Å; Y580-F615 HydrophobicContact CE1-CZ 4.22Å; Y580-F615 AromaticContact CG-CE1 3.72Å; Y580-F615 HydrophobicContact CG-CE1 3.72Å; Y580-F615 AromaticContact CG-CZ 3.62Å; Y580-F615 HydrophobicContact CG-CZ 3.62Å; L582-F615 HydrophobicContact CD2-CE2 3.85Å; L582-F615 HydrophobicContact CD2-CZ 4.21Å; D611-F615 PolarHBondContact O-N 2.83Å; D613-F615 PolarHBondContact O-N 3.27Å; F615-S618 PolarHBondContact O-OG 2.62Å
616C48.5Very low44.3Very low16 Ų1662.6 Ų62.611%0.10835%0.347CS..Hα-helixtrans-74.7-30.8174.3-67.20000111.7D613 S618 S619D613-C616 PolarHBondContact O-N 2.83Å; C616-S618 VanDerWaalsContact C-N 3.33Å; C616-S618 PolarHBondContact O-N 2.69Å; C616-S619 WeakPolarHBondContact O-CB 3.48Å; C616-S619 PolarHBondContact O-N 2.76Å; C616-S619 PolarHBondContact O-OG 2.95Å
617Q47.8Very low45Very low89 Ų8955.9 Ų55.942%0.41632%0.319SS..Hα-helixtrans-66.2-31178.5-78.8168.523.400113.6D613 Q614 S619 A764D613-Q617 WeakPolarHBondContact O-CB 3.24Å; D613-Q617 WeakPolarHBondContact O-CG 3.5Å; D613-Q617 PolarHBondContact O-N 2.82Å; Q614-Q617 WeakPolarHBondContact O-CB 3.13Å; Q614-Q617 PolarHBondContact O-N 3.27Å; Q617-S619 VanDerWaalsContact C-N 3.32Å; Q617-A764 WeakPolarHBondContact CA-O 3.18Å; Q617-A764 HydrophobicContact CG-CB 3.89Å
618S50.5Low45.9Very low23 Ų2351.1 Ų51.116%0.16129%0.288CS..THydrogen-bonded Turntrans-84.7-5.9175.763.30000113.5Q614 F615 C616Q614-S618 PolarHBondContact O-N 3.18Å; F615-S618 PolarHBondContact O-OG 2.62Å; C616-S618 VanDerWaalsContact C-N 3.33Å; C616-S618 PolarHBondContact O-N 2.69Å
619S57.1Low46.3Very low1 Ų150.4 Ų50.41%0.00728%0.283CS..PPolyproline II helixtrans-73.5140.3179.374.70000112.3I579 C616 Q617I579-S619 CarbonylContact O-C 3.46Å; I579-S619 VanDerWaalsContact O-CA 3.27Å; I579-S619 WeakPolarHBondContact O-CA 3.33Å; C616-S619 WeakPolarHBondContact O-CB 3.48Å; C616-S619 PolarHBondContact O-N 2.76Å; C616-S619 PolarHBondContact O-OG 2.95Å; Q617-S619 VanDerWaalsContact C-N 3.32Å
620I60.1Low47.2Very low20 Ų2044.2 Ų44.210%0.10325%0.251CS..EExtended strand (participates in β ladder)trans-99.4116.7170.1-58.5175000106.9L578 I579 I622 L720 F722 L768L578-I620 WeakPolarHBondContact CA-O 3.45Å; I579-I620 HydrophobicContact CB-CB 4.22Å; I579-I620 PolarHBondContact N-O 3.23Å; I579-I620 PolarHBondContact O-N 3.04Å; I620-I622 HydrophobicContact CG2-CG1 4.19Å; I620-L720 HydrophobicContact CD1-CD2 4.46Å; I620-F722 HydrophobicContact CD1-CD1 4.37Å; I620-F722 HydrophobicContact CD1-CE1 3.57Å; I620-F722 HydrophobicContact CD1-CZ 3.82Å; I620-F722 HydrophobicContact CG1-CE1 4.28Å; I620-L768 HydrophobicContact CG2-CD1 3.45Å; I620-L768 VanDerWaalsContact CG2-CD1 3.45Å; I620-L768 HydrophobicContact CG2-CG 4.22Å
621Q61.3Low47.8Very low22 Ų2242 Ų4210%0.10323%0.227CC..EExtended strand (participates in β ladder)trans-93.6124.2170.7-179.5173-0.700109.6D576 L578 S623 V765 R766D576-Q621 PolarHBondContact OD1-NE2 3.43Å; L578-Q621 HydrophobicContact CD2-CB 3.6Å; L578-Q621 HydrophobicContact CD2-CG 3.66Å; Q621-S623 PolarHBondContact NE2-OG 2.76Å; Q621-V765 HydrophobicContact CB-CG1 3.56Å; Q621-R766 PolarHBondContact N-O 2.86Å
622I59.6Low48Very low1 Ų138.6 Ų38.61%0.00521%0.209CC..EExtended strand (participates in β ladder)trans-109.3103.6171.4-63.3171.4000106.8L577 I579 I620 L696 L768 F770L577-I622 HydrophobicContact CB-CB 4.22Å; L577-I622 HydrophobicContact CD2-CD1 4.17Å; L577-I622 PolarHBondContact N-O 3.31Å; L577-I622 PolarHBondContact O-N 3.13Å; I579-I622 HydrophobicContact CD1-CD1 3.71Å; I620-I622 HydrophobicContact CG2-CG1 4.19Å; I622-L696 HydrophobicContact CD1-CD2 3.72Å; I622-L768 HydrophobicContact CG1-CD1 4.38Å; I622-F770 HydrophobicContact CG2-CD2 4.32Å; I622-F770 HydrophobicContact CG2-CE2 3.67Å
623S54.9Low48Very low49 Ų4940.5 Ų40.534%0.34322%0.219SC..EExtended strand (participates in β ladder)trans-90.5128.2170.2-590000109.3K575 D576 Q621K575-S623 CarbonylContact O-C 3.56Å; K575-S623 WeakPolarHBondContact O-CA 3.18Å; D576-S623 WeakPolarHBondContact OD1-CB 3.23Å; D576-S623 PolarHBondContact OD1-OG 2.84Å; Q621-S623 PolarHBondContact NE2-OG 2.76Å
624L52.4Low48Very low19 Ų1935.7 Ų35.710%0.09919%0.194CC..PPolyproline II helixtrans-80.1136.3174.6-63.1173.2000110.1K575 I630 V637K575-L624 PolarHBondContact O-N 3.01Å; L624-I630 HydrophobicContact CD1-CD1 3.69Å; L624-I630 HydrophobicContact CD1-CG1 3.32Å; L624-I630 HydrophobicContact CG-CD1 4.47Å; L624-I630 HydrophobicContact CG-CG1 4.5Å; L624-V637 HydrophobicContact CD1-CB 4.21Å; L624-V637 HydrophobicContact CD1-CG1 3.47Å; L624-V637 VanDerWaalsContact CD1-CG1 3.47Å; L624-V637 HydrophobicContact CD1-CG2 3.74Å; L624-V637 HydrophobicContact CD2-CG1 4.19Å; L624-V637 HydrophobicContact CG-CG1 4.46Å
625P41.7Very low47.8Very low36 Ų3631 Ų3123%0.23417%0.172CC..PPolyproline II helixtrans-64.7151.7175.124.6-29.4000110.6Y628 W774P625-Y628 HydrophobicContact CG-CD2 3.92Å; P625-Y628 HydrophobicContact CG-CE2 4.07Å; P625-Y628 WeakPolarHBondContact O-CA 2.92Å; P625-Y628 WeakPolarHBondContact O-CB 3.25Å; P625-Y628 WeakPolarHBondContact O-CD2 3.46Å; P625-Y628 PolarHBondContact O-N 3.47Å; P625-W774 HydrophobicContact CB-CE3 4.37Å; P625-W774 HydrophobicContact CB-CH2 3.79Å; P625-W774 HydrophobicContact CB-CZ2 4.39Å; P625-W774 HydrophobicContact CB-CZ3 3.8Å; P625-W774 HydrophobicContact CG-CE3 3.68Å; P625-W774 HydrophobicContact CG-CH2 3.74Å; P625-W774 HydrophobicContact CG-CZ3 3.2Å
626N41.4Very low47.5Very low112 Ų11229.9 Ų29.960%0.59917%0.168SC*.THydrogen-bonded Turntrans-66.7139.7165.7-155.839.4000108.3
627P41.3Very low47.1Very low38 Ų3829.4 Ų29.425%0.24717%0.165CC..THydrogen-bonded Turncis-89.616.8140.619.2000115.9L639 F640P627-L639 HydrophobicContact CG-CD2 4.44Å; P627-F640 VanDerWaalsContact CB-C 3.5Å; P627-F640 WeakPolarHBondContact CB-O 3.26Å; P627-F640 PolarHBondContact O-N 2.79Å
628Y48.7Very low46.6Very low18 Ų1825.9 Ų25.97%0.07115%0.149CC..EExtended strand (participates in β ladder)trans-75.8138-171.8-61.3-109.4000111.4P625 V637 S638 L639 W774 L777P625-Y628 HydrophobicContact CG-CD2 3.92Å; P625-Y628 HydrophobicContact CG-CE2 4.07Å; P625-Y628 WeakPolarHBondContact O-CA 2.92Å; P625-Y628 WeakPolarHBondContact O-CB 3.25Å; P625-Y628 WeakPolarHBondContact O-CD2 3.46Å; P625-Y628 PolarHBondContact O-N 3.47Å; Y628-V637 HydrophobicContact CD1-CG1 3.94Å; Y628-S638 CarbonylContact C-O 3.54Å; Y628-S638 VanDerWaalsContact CA-O 3.25Å; Y628-S638 WeakPolarHBondContact CA-O 3.28Å; Y628-L639 HydrophobicContact CD1-CD1 4.46Å; Y628-L639 HydrophobicContact CD1-CD2 4.12Å; Y628-L639 HydrophobicContact CD1-CG 3.7Å; Y628-L639 HydrophobicContact CD2-CD2 3.81Å; Y628-L639 HydrophobicContact CD2-CG 4.31Å; Y628-L639 HydrophobicContact CE1-CD1 3.64Å; Y628-L639 HydrophobicContact CE1-CD2 3.66Å; Y628-L639 HydrophobicContact CE1-CG 3.29Å; Y628-L639 HydrophobicContact CE2-CD2 3.28Å; Y628-L639 HydrophobicContact CE2-CG 3.94Å; Y628-L639 HydrophobicContact CG-CD2 4.21Å; Y628-L639 HydrophobicContact CG-CG 4.22Å; Y628-L639 VanDerWaalsContact CZ-CG 3.42Å; Y628-L639 WeakPolarHBondContact OH-CD2 3.46Å; Y628-W774 HydrophobicContact CE2-CH2 4.13Å; Y628-W774 AromaticContact CE2-CZ3 3.71Å; Y628-W774 HydrophobicContact CE2-CZ3 3.71Å; Y628-L777 WeakPolarHBondContact OH-CD2 3.32Å
629V43.4Very low45.9Very low42 Ų4226 Ų2626%0.25515%0.148SC..EExtended strand (participates in β ladder)trans-131.7134.8177.7-170.80000109.2S574 S638 F640S574-V629 CarbonylContact O-C 3.55Å; S574-V629 VanDerWaalsContact O-CA 3.24Å; S574-V629 WeakPolarHBondContact O-CA 3.44Å; V629-S638 PolarHBondContact N-O 2.76Å; V629-S638 PolarHBondContact O-N 2.95Å; V629-F640 HydrophobicContact CB-CD2 3.87Å; V629-F640 HydrophobicContact CB-CE2 4.31Å; V629-F640 HydrophobicContact CG2-CD2 3.96Å
630I49.3Very low44.9Very low3 Ų328.9 Ų28.92%0.01516%0.161CC..EExtended strand (participates in β ladder)trans-85.8118.1169.7-45.1-177.2000108.3L571 S574 L624 L632 T636 V637L571-I630 HydrophobicContact CD1-CG2 4.17Å; L571-I630 HydrophobicContact CD2-CB 4.34Å; L571-I630 HydrophobicContact CD2-CD1 3.43Å; L571-I630 VanDerWaalsContact CD2-CD1 3.43Å; L571-I630 HydrophobicContact CD2-CG1 4.37Å; L571-I630 HydrophobicContact CD2-CG2 3.45Å; L571-I630 VanDerWaalsContact CD2-CG2 3.45Å; L571-I630 HydrophobicContact CG-CG2 4.39Å; S574-I630 WeakPolarHBondContact CA-O 3.31Å; S574-I630 PolarHBondContact O-N 3.28Å; L624-I630 HydrophobicContact CD1-CD1 3.69Å; L624-I630 HydrophobicContact CD1-CG1 3.32Å; L624-I630 HydrophobicContact CG-CD1 4.47Å; L624-I630 HydrophobicContact CG-CG1 4.5Å; I630-L632 PolarHBondContact O-N 3.01Å; I630-T636 CarbonylContact C-O 3.58Å; I630-T636 WeakPolarHBondContact CA-O 3.47Å; I630-T636 WeakPolarHBondContact CG2-O 3.36Å; I630-V637 HydrophobicContact CG1-CG2 4.25Å
631N45.4Very low43.7Very low34 Ų3430.5 Ų30.518%0.18217%0.173CC..EExtended strand (participates in β ladder)trans-70.4108.4166.6-173-26.5000108.6N633 T634 G635 T636 N650 E652N631-N633 VanDerWaalsContact C-N 3.29Å; N631-N633 PolarHBondContact O-N 2.96Å; N631-N633 WeakPolarHBondContact OD1-CB 3.41Å; N631-N633 PolarHBondContact OD1-N 3.42Å; N631-T634 WeakPolarHBondContact CB-OG1 3.46Å; N631-T634 PolarHBondContact ND2-OG1 3.1Å; N631-T634 PolarHBondContact O-N 3.06Å; N631-T634 PolarHBondContact OD1-OG1 2.98Å; N631-G635 WeakPolarHBondContact O-CA 3.45Å; N631-G635 PolarHBondContact O-N 2.97Å; N631-T636 WeakPolarHBondContact CB-OG1 3.49Å; N631-T636 PolarHBondContact N-O 3.05Å; N631-T636 PolarHBondContact O-N 2.97Å; N631-N650 PolarHBondContact ND2-O 2.82Å; N631-E652 PolarHBondContact ND2-O 3.13Å
632L41.4Very low42.5Very low18 Ų1837.4 Ų37.49%0.09421%0.205CC..THydrogen-bonded Turntrans-72.9-21.3-175.7-65.1169.4000113.4Q554 A555 T557 L571 I630 T634Q554-L632 HydrophobicContact CB-CD1 3.58Å; A555-L632 HydrophobicContact CB-CB 3.78Å; A555-L632 HydrophobicContact CB-CD1 3.86Å; A555-L632 HydrophobicContact CB-CG 4.33Å; T557-L632 PolarHBondContact OG1-O 2.98Å; T557-L632 VanDerWaalsContact OG1-O 3.11Å; L571-L632 HydrophobicContact CB-CD2 4.34Å; I630-L632 PolarHBondContact O-N 3.01Å; L632-T634 PolarHBondContact O-N 3.27Å
633N37.1Very low41.1Very low76 Ų7643.5 Ų43.541%0.40624%0.242SC..THydrogen-bonded Turntrans-74.3-18.7176.8-64.1-32.6000111.5N631 V651 Y654N631-N633 VanDerWaalsContact C-N 3.29Å; N631-N633 PolarHBondContact O-N 2.96Å; N631-N633 WeakPolarHBondContact OD1-CB 3.41Å; N631-N633 PolarHBondContact OD1-N 3.42Å; N633-V651 HydrophobicContact CB-CG1 4.2Å; N633-Y654 WeakPolarHBondContact O-CD2 3.3Å; N633-Y654 WeakPolarHBondContact O-CE2 3.3Å
634T39.9Very low40.2Very low7 Ų746.3 Ų46.34%0.04325%0.253CS..THydrogen-bonded Turntrans-133-11.8-167.669.20000114.3N631 L632 T636 V651 E652 Y654N631-T634 WeakPolarHBondContact CB-OG1 3.46Å; N631-T634 PolarHBondContact ND2-OG1 3.1Å; N631-T634 PolarHBondContact O-N 3.06Å; N631-T634 PolarHBondContact OD1-OG1 2.98Å; L632-T634 PolarHBondContact O-N 3.27Å; T634-T636 PolarHBondContact OG1-OG1 2.78Å; T634-V651 HydrophobicContact CG2-CG1 4.33Å; T634-E652 WeakPolarHBondContact CB-O 3.3Å; T634-E652 WeakPolarHBondContact CG2-O 3.28Å; T634-E652 PolarHBondContact OG1-O 3.3Å; T634-Y654 VanDerWaalsContact O-CA 3.3Å; T634-Y654 WeakPolarHBondContact O-CA 3.28Å
635G37.7Very low39.3Very low3 Ų353 Ų533%0.03128%0.284CS..THydrogen-bonded Turntrans69.340.8-179.500000114.2N631 L657N631-G635 WeakPolarHBondContact O-CA 3.45Å; N631-G635 PolarHBondContact O-N 2.97Å; G635-L657 WeakPolarHBondContact O-CD1 3.48Å
636T38.7Very low39Very low0 Ų059.2 Ų59.20%031%0.31CS..EExtended strand (participates in β ladder)trans-124.5150.3-172.460.50000114.7I630 N631 T634 F653 Q656I630-T636 CarbonylContact C-O 3.58Å; I630-T636 WeakPolarHBondContact CA-O 3.47Å; I630-T636 WeakPolarHBondContact CG2-O 3.36Å; N631-T636 WeakPolarHBondContact CB-OG1 3.49Å; N631-T636 PolarHBondContact N-O 3.05Å; N631-T636 PolarHBondContact O-N 2.97Å; T634-T636 PolarHBondContact OG1-OG1 2.78Å; T636-F653 HydrophobicContact CG2-CB 3.18Å; T636-F653 HydrophobicContact CG2-CG 4.27Å; T636-F653 WeakPolarHBondContact CG2-O 3.36Å; T636-Q656 HydrophobicContact CG2-CB 3.54Å; T636-Q656 HydrophobicContact CG2-CG 3.54Å
637V39.6Very low38.8Very low7 Ų759.2 Ų59.24%0.04230%0.302CS..EExtended strand (participates in β ladder)trans-108.7115.1-175.3-179.90000110.5L624 Y628 I630 I698L624-V637 HydrophobicContact CD1-CB 4.21Å; L624-V637 HydrophobicContact CD1-CG1 3.47Å; L624-V637 VanDerWaalsContact CD1-CG1 3.47Å; L624-V637 HydrophobicContact CD1-CG2 3.74Å; L624-V637 HydrophobicContact CD2-CG1 4.19Å; L624-V637 HydrophobicContact CG-CG1 4.46Å; Y628-V637 HydrophobicContact CD1-CG1 3.94Å; I630-V637 HydrophobicContact CG1-CG2 4.25Å; V637-I698 HydrophobicContact CB-CG2 4.23Å; V637-I698 HydrophobicContact CG2-CG2 3.93Å
638S37Very low38.6Very low14 Ų1463.5 Ų63.510%0.09832%0.321CS..EExtended strand (participates in β ladder)trans-116.4141.5-178.6-54.60000111.1Y628 V629Y628-S638 CarbonylContact C-O 3.54Å; Y628-S638 VanDerWaalsContact CA-O 3.25Å; Y628-S638 WeakPolarHBondContact CA-O 3.28Å; V629-S638 PolarHBondContact N-O 2.76Å; V629-S638 PolarHBondContact O-N 2.95Å
639L36.1Very low37.9Very low26 Ų2668.7 Ų68.714%0.13635%0.35CS..EExtended strand (participates in β ladder)trans-81.2109.5163.9-83.2141.5000108.7P627 Y628 T701 K702P627-L639 HydrophobicContact CG-CD2 4.44Å; Y628-L639 HydrophobicContact CD1-CD1 4.46Å; Y628-L639 HydrophobicContact CD1-CD2 4.12Å; Y628-L639 HydrophobicContact CD1-CG 3.7Å; Y628-L639 HydrophobicContact CD2-CD2 3.81Å; Y628-L639 HydrophobicContact CD2-CG 4.31Å; Y628-L639 HydrophobicContact CE1-CD1 3.64Å; Y628-L639 HydrophobicContact CE1-CD2 3.66Å; Y628-L639 HydrophobicContact CE1-CG 3.29Å; Y628-L639 HydrophobicContact CE2-CD2 3.28Å; Y628-L639 HydrophobicContact CE2-CG 3.94Å; Y628-L639 HydrophobicContact CG-CD2 4.21Å; Y628-L639 HydrophobicContact CG-CG 4.22Å; Y628-L639 VanDerWaalsContact CZ-CG 3.42Å; Y628-L639 WeakPolarHBondContact OH-CD2 3.46Å; L639-T701 VanDerWaalsContact CB-O 3.28Å; L639-T701 WeakPolarHBondContact CB-O 3.27Å; L639-T701 PolarHBondContact N-O 3.19Å; L639-K702 HydrophobicContact CD1-CB 3.54Å; L639-K702 HydrophobicContact CD1-CG 4.01Å
640F36.7Very low37.5Very low61 Ų6170.5 Ų70.527%0.26836%0.358SS..  trans-111.5103.1170.6-68.2-69000110.1P627 V629 E642 W647P627-F640 VanDerWaalsContact CB-C 3.5Å; P627-F640 WeakPolarHBondContact CB-O 3.26Å; P627-F640 PolarHBondContact O-N 2.79Å; V629-F640 HydrophobicContact CB-CD2 3.87Å; V629-F640 HydrophobicContact CB-CE2 4.31Å; V629-F640 HydrophobicContact CG2-CD2 3.96Å; F640-E642 PolarHBondContact O-N 2.76Å; F640-W647 HydrophobicContact CD1-CE3 4.21Å; F640-W647 AromaticContact CE1-CE3 3.81Å; F640-W647 HydrophobicContact CE1-CE3 3.81Å; F640-W647 HydrophobicContact CE1-CZ3 4.46Å
641P34.4Very low36.8Very low55 Ų5571.3 Ų71.336%0.35736%0.363SS..  trans-60.1127.2172.324.7-29.5000110Q705P641-Q705 HydrophobicContact CB-CG 4.27Å; P641-Q705 VanDerWaalsContact CB-NE2 3.29Å; P641-Q705 HydrophobicContact CG-CG 3.88Å
642E35.3Very low36.4Very low166 Ų16670.7 Ų70.778%0.77636%0.359SS*.SBendtrans29.7102171.3-72.1-179.5157.100118.6F640 N644F640-E642 PolarHBondContact O-N 2.76Å; E642-N644 PolarHBondContact O-N 2.84Å
643V31.9Very low36.1Very low129 Ų12970.4 Ų70.478%0.78236%0.357SS*.  trans27.674.9148.6-160.70000116E645V643-E645 HydrophobicContact CG1-CG 4.38Å
644N34.1Very low35.7Very low109 Ų10971 Ų7158%0.58335%0.354SS*.  trans-105.2106.8148.7-103.6-28.7000107.8E642 Q646 W647E642-N644 PolarHBondContact O-N 2.84Å; N644-Q646 PolarHBondContact O-N 2.95Å; N644-W647 PolarHBondContact O-N 3.01Å
645E35.1Very low35.5Very low159 Ų15975.5 Ų75.574%0.74338%0.378SS*.G310 helixtrans-57.3-17.3-177.7-70.3-177.6156.100113.6V643 W647V643-E645 HydrophobicContact CG1-CG 4.38Å; E645-W647 VanDerWaalsContact C-N 3.27Å; E645-W647 PolarHBondContact O-N 3.41Å
646Q35.1Very low35.9Very low167 Ų16776.3 Ų76.378%0.7838%0.381SS*.G310 helixtrans-71.7-11.9179.8-70.1-178-15.700114.9N644N644-Q646 PolarHBondContact O-N 2.95Å
647W36.5Very low36.2Very low112 Ų11277.2 Ų77.242%0.42439%0.386SS..G310 helixtrans-90.6-5.5-174.6-66.261.4000113.4F640 N644 E645 D649F640-W647 HydrophobicContact CD1-CE3 4.21Å; F640-W647 AromaticContact CE1-CE3 3.81Å; F640-W647 HydrophobicContact CE1-CE3 3.81Å; F640-W647 HydrophobicContact CE1-CZ3 4.46Å; N644-W647 PolarHBondContact O-N 3.01Å; E645-W647 VanDerWaalsContact C-N 3.27Å; E645-W647 PolarHBondContact O-N 3.41Å; W647-D649 VanDerWaalsContact C-N 3.25Å; W647-D649 PolarHBondContact O-N 2.72Å
648I37.1Very low36.3Very low127 Ų12780.1 Ų80.165%0.65141%0.406SS*.THydrogen-bonded Turntrans-75.5-11.8-172.4-62.7173.9000112.5
649D34.5Very low36.6Very low127 Ų12780.1 Ų80.168%0.67941%0.405SS*.THydrogen-bonded Turntrans-960.1-176.6-71.8-26.5000115.5W647 V651W647-D649 VanDerWaalsContact C-N 3.25Å; W647-D649 PolarHBondContact O-N 2.72Å; D649-V651 PolarHBondContact O-N 2.85Å
650N35.6Very low36.8Very low80 Ų8081.2 Ų81.243%0.42841%0.412SS..  trans-84.199.4179.4-85.9-18.4000112.3N631 E652N631-N650 PolarHBondContact ND2-O 2.82Å; N650-E652 VanDerWaalsContact C-N 3.35Å; N650-E652 PolarHBondContact O-N 3.49Å
651V33.3Very low36.9Very low21 Ų2181.4 Ų81.413%0.12742%0.421CS..  trans-75.180.3174.2-175.90000109.7Y353 N633 T634 D649Y353-V651 HydrophobicContact CD1-CB 4.02Å; Y353-V651 HydrophobicContact CD1-CG1 4.25Å; Y353-V651 HydrophobicContact CD2-CB 4.31Å; Y353-V651 HydrophobicContact CD2-CG2 3.96Å; Y353-V651 HydrophobicContact CE1-CB 3.83Å; Y353-V651 HydrophobicContact CE1-CG2 4.24Å; Y353-V651 HydrophobicContact CE2-CB 4.13Å; Y353-V651 HydrophobicContact CE2-CG2 3.61Å; Y353-V651 HydrophobicContact CG-CB 4.27Å; Y353-V651 HydrophobicContact CG-CG1 4.27Å; Y353-V651 HydrophobicContact CG-CG2 4.4Å; N633-V651 HydrophobicContact CB-CG1 4.2Å; T634-V651 HydrophobicContact CG2-CG1 4.33Å; D649-V651 PolarHBondContact O-N 2.85Å
652E37.4Very low37.1Very low20 Ų2080.9 Ų80.99%0.09342%0.419CS..  trans-135.1139.1179.2-71.2-170.5-16800112.5L40 N631 T634 N650L40-E652 WeakPolarHBondContact CA-OE1 3.3Å; L40-E652 HydrophobicContact CB-CG 3.7Å; L40-E652 WeakPolarHBondContact CB-OE1 2.98Å; L40-E652 HydrophobicContact CD2-CG 4.36Å; L40-E652 WeakPolarHBondContact CD2-OE1 3.45Å; L40-E652 WeakPolarHBondContact O-CB 3.2Å; L40-E652 WeakPolarHBondContact O-CG 2.83Å; N631-E652 PolarHBondContact ND2-O 3.13Å; T634-E652 WeakPolarHBondContact CB-O 3.3Å; T634-E652 WeakPolarHBondContact CG2-O 3.28Å; T634-E652 PolarHBondContact OG1-O 3.3Å; N650-E652 VanDerWaalsContact C-N 3.35Å; N650-E652 PolarHBondContact O-N 3.49Å
653F34.6Very low37.1Very low12 Ų1277.6 Ų77.65%0.05341%0.414CS..  trans98.240166.6-50.6-80.8000121.7T5 C7 T636 N655 Q656T5-F653 WeakPolarHBondContact OG1-CD1 3.36Å; T5-F653 WeakPolarHBondContact OG1-CE1 3.14Å; C7-F653 WeakPolarHBondContact SG-CE2 3.22Å; C7-F653 WeakPolarHBondContact SG-CZ 3.33Å; T636-F653 HydrophobicContact CG2-CB 3.18Å; T636-F653 HydrophobicContact CG2-CG 4.27Å; T636-F653 WeakPolarHBondContact CG2-O 3.36Å; F653-N655 PolarHBondContact O-N 3.49Å; F653-Q656 HydrophobicContact CB-CG 4.38Å; F653-Q656 VanDerWaalsContact CG-NE2 3.26Å
654Y29.4Very low37Very low88 Ų8875.6 Ų75.635%0.34541%0.411SS..THydrogen-bonded Turntrans-51.5118.5163-117.6-95000108.7N41 Y355 N633 T634N41-Y654 PolarHBondContact ND2-N 3.29Å; N41-Y654 VanDerWaalsContact ND2-N 3.13Å; Y355-Y654 HydrophobicContact CE1-CE2 4.49Å; N633-Y654 WeakPolarHBondContact O-CD2 3.3Å; N633-Y654 WeakPolarHBondContact O-CE2 3.3Å; T634-Y654 VanDerWaalsContact O-CA 3.3Å; T634-Y654 WeakPolarHBondContact O-CA 3.28Å
655N35.1Very low36.7Very low103 Ų10379.4 Ų79.455%0.55142%0.423SS*.THydrogen-bonded Turntrans120.926.7173-55.7-39.1000119.8F653F653-N655 PolarHBondContact O-N 3.49Å
656Q45.5Very low36.4Very low19 Ų1976.4 Ų76.49%0.08942%0.419CS..  trans-107-3.5-179.2-62.4-173.214.100117.5T636 F653 R699T636-Q656 HydrophobicContact CG2-CB 3.54Å; T636-Q656 HydrophobicContact CG2-CG 3.54Å; F653-Q656 HydrophobicContact CB-CG 4.38Å; F653-Q656 VanDerWaalsContact CG-NE2 3.26Å; Q656-R699 HydrophobicContact CB-CB 4.15Å; Q656-R699 HydrophobicContact CG-CB 4.43Å; Q656-R699 PolarHBondContact O-N 2.81Å
657L45.2Very low35.9Very low20 Ų2073.8 Ų73.811%0.10542%0.419CS..EExtended strand (participates in β ladder)trans-109.6118.1166.6-88.9149.1000108.5L559 L571 L577 G635 L696 I698L559-L657 HydrophobicContact CD1-CB 3.5Å; L559-L657 VanDerWaalsContact CD1-CB 3.5Å; L559-L657 HydrophobicContact CD1-CD1 3.73Å; L559-L657 HydrophobicContact CD1-CG 4.14Å; L571-L657 HydrophobicContact CD1-CD1 4.02Å; L571-L657 HydrophobicContact CD2-CD1 3.94Å; L571-L657 HydrophobicContact CG-CD1 4.27Å; L577-L657 HydrophobicContact CD1-CD1 3.92Å; L577-L657 HydrophobicContact CD1-CD2 4.25Å; L577-L657 HydrophobicContact CD2-CD2 3.88Å; G635-L657 WeakPolarHBondContact O-CD1 3.48Å; L657-L696 HydrophobicContact CD2-CD1 3.67Å; L657-L696 HydrophobicContact CD2-CD2 4.5Å; L657-L696 HydrophobicContact CD2-CG 4.29Å; L657-I698 HydrophobicContact CD2-CG1 4.14Å
658C43.1Very low35.6Very low67 Ų6775.5 Ų75.545%0.45344%0.435SS..EExtended strand (participates in β ladder)trans-129.1123.4172.9-178.30000107.6W697C658-W697 HydrophobicContact CB-CB 4.47Å; C658-W697 PolarHBondContact N-O 2.91Å; C658-W697 WeakPolarHBondContact O-CB 3.49Å; C658-W697 PolarHBondContact O-N 2.88Å
659L43.1Very low35.2Very low15 Ų1577.5 Ų77.58%0.07944%0.442CS..EExtended strand (participates in β ladder)trans-107126.7170.2171.792.7000107.3V561 V567 V569 Y694 Q695 L696 L720V561-L659 HydrophobicContact CB-CB 4.06Å; V561-L659 HydrophobicContact CB-CD2 3.45Å; V561-L659 VanDerWaalsContact CB-CD2 3.45Å; V561-L659 HydrophobicContact CB-CG 3.98Å; V561-L659 HydrophobicContact CG1-CB 3.87Å; V561-L659 HydrophobicContact CG1-CD2 3.42Å; V561-L659 VanDerWaalsContact CG1-CD2 3.42Å; V561-L659 HydrophobicContact CG1-CG 3.53Å; V561-L659 WeakPolarHBondContact CG1-O 3.47Å; V561-L659 HydrophobicContact CG2-CB 3.37Å; V561-L659 HydrophobicContact CG2-CD2 3.64Å; V561-L659 HydrophobicContact CG2-CG 3.87Å; V567-L659 HydrophobicContact CB-CD2 3.88Å; V567-L659 HydrophobicContact CG1-CD2 3.44Å; V567-L659 VanDerWaalsContact CG1-CD2 3.44Å; V569-L659 HydrophobicContact CG2-CB 4.45Å; V569-L659 HydrophobicContact CG2-CD2 3.69Å; L659-Y694 HydrophobicContact CD2-CD1 4.44Å; L659-Q695 WeakPolarHBondContact CA-O 3.44Å; L659-L696 HydrophobicContact CB-CD1 3.92Å; L659-L696 HydrophobicContact CD1-CB 3.73Å; L659-L696 HydrophobicContact CD1-CD1 4.11Å; L659-L720 HydrophobicContact CD1-CD1 3.71Å
660T39.9Very low34.8Very low48 Ų4880.6 Ų80.629%0.29445%0.452SS..EExtended strand (participates in β ladder)trans-116.7133.4-178.4540000108.7Q695 W697T660-Q695 PolarHBondContact N-O 3.39Å; T660-Q695 PolarHBondContact O-N 3.42Å; T660-Q695 PolarHBondContact OG1-O 3.04Å; T660-W697 PolarHBondContact OG1-NE1 3.18Å
661S39.7Very low34.6Very low65 Ų6582.8 Ų82.846%0.45547%0.468SS..EExtended strand (participates in β ladder)trans-82.5132.9170.461.50000109.8
662C36.7Very low34.3Very low45 Ų4589.9 Ų89.930%0.30450%0.5SS..EExtended strand (participates in β ladder)trans-110.2106.7170.4-66.20000108A664 T693C662-A664 PolarHBondContact O-N 2.91Å; C662-T693 PolarHBondContact N-O 3.15Å
663S36.6Very low34.1Very low96 Ų9696.1 Ų96.167%0.67153%0.534SS*.  trans-81.4105.2162.770.30000108.1K665S663-K665 PolarHBondContact O-N 3.41Å
664A30.1Very low33.9Very low88 Ų88102.9 Ų102.973%0.72757%0.57SS**  trans-70.4112.6165.600000107.2C662 S666C662-A664 PolarHBondContact O-N 2.91Å; A664-S666 PolarHBondContact O-N 3.2Å
665K27.2Very low34.2Very low189 Ų189104 Ų10482%0.82259%0.592SS**  trans-64.5102.2160.8-78.3-176177.6-177.70106.2S663 S667S663-K665 PolarHBondContact O-N 3.41Å; K665-S667 PolarHBondContact O-N 3.24Å
666S28.3Very low34.1Very low95 Ų95107.5 Ų107.566%0.66460%0.604SS**  trans-66.8101.4165.656.80000107.3A664 I668A664-S666 PolarHBondContact O-N 3.2Å; S666-I668 PolarHBondContact O-N 3.03Å
667S25.1Very low33.6Very low113 Ų113112.7 Ų112.779%0.7964%0.637SS**  trans-70.488.5163540000107.3K665 Q669K665-S667 PolarHBondContact O-N 3.24Å; S667-Q669 PolarHBondContact O-N 3.37Å
668I29.8Very low32.8Very low148 Ų148118.9 Ų118.976%0.75967%0.67SS**  trans-72.9104.7162.9-61.6176000104.6S666 E670S666-I668 PolarHBondContact O-N 3.03Å; I668-E670 PolarHBondContact O-N 3.16Å
669Q29.2Very low32.4Very low168 Ų168124 Ų12479%0.78569%0.687SS**  trans-54124.7167.3-96.1172.6-31.400108.4S667 V671S667-Q669 PolarHBondContact O-N 3.37Å; Q669-V671 PolarHBondContact O-N 3.44Å
670E25.4Very low31.7Very low193 Ų193133.3 Ų133.390%0.90273%0.73SS**  trans-53.4106.3162.8-69.6173.5157.400108.1I668I668-E670 PolarHBondContact O-N 3.16Å
671V31.7Very low31.1Very low126 Ų126134.1 Ų134.176%0.76475%0.747SS**  trans-96.695.6161.9179.10000105.2Q669 N673Q669-V671 PolarHBondContact O-N 3.44Å; V671-N673 PolarHBondContact O-N 3.29Å
672E27Very low30.6Very low170 Ų170140.5 Ų140.579%0.79477%0.767SS**  trans-44.7126.1155.8-72.8174.7142.500108.4
673N32.7Very low30.1Very low151 Ų151148.7 Ų148.781%0.80780%0.798SS**  trans-170.5121.7133.3-91.3-35.5000111.2V671V671-N673 PolarHBondContact O-N 3.29Å
674D30.6Very low29.7Very low153 Ų153152.1 Ų152.182%0.81880%0.803SS**  trans-32.1133.5163.8-68.2-45.7000114.8
675S36.4Very low29.5Very low113 Ų113156.4 Ų156.479%0.7981%0.808SS**  170.9138.3104.145.80000112.1
676H32.1Very low29.6Very low176 Ų176156.5 Ų156.582%0.81581%0.808SS**  trans-44.6124180-63.3-90.7000116.2
677V35.1Very low29.6Very low128 Ų128159 Ų15978%0.77681%0.813SS**  trans-142.7114.2139.1-176.20000108.8H679V677-H679 PolarHBondContact O-N 3.31Å
678N29.3Very low29.8Very low150 Ų150160.9 Ų160.980%0.80282%0.815SS**  trans-68.3115.9173.1-73.1-27.8000110.2
679H35Very low30Very low175 Ų175162 Ų16281%0.8181%0.81SS**  trans-135.7108152.6-94.5-64.1000109V677 G681V677-H679 PolarHBondContact O-N 3.31Å; H679-G681 PolarHBondContact O-N 3.08Å; H679-G681 VanDerWaalsContact O-N 3.13Å
680E28.5Very low30.4Very low210 Ų210164.2 Ų164.298%0.98181%0.811SS**  trans-63.2104.6163.8-72.3-178.3148.700108.6
681G27.2Very low31.3Very low64 Ų64161.7 Ų161.766%0.6680%0.799SS**  trans-164.8105.8176.100000110.2H679H679-G681 PolarHBondContact O-N 3.08Å; H679-G681 VanDerWaalsContact O-N 3.13Å
682K28Very low31.9Very low199 Ų199156.7 Ų156.787%0.86577%0.772SS**  trans40.1103.7165.6-68.2179.2177.1179.30116.4E684K682-E684 VanDerWaalsContact C-N 3.3Å; K682-E684 PolarHBondContact O-N 3.48Å
683K27.6Very low33Very low218 Ų218150.6 Ų150.695%0.94875%0.747SS**  trans-6193.3158.4-75-177.4176.4-179.30108.9E685K683-E685 PolarHBondContact O-N 2.92Å
684E27.7Very low33.7Very low168 Ų168143.6 Ų143.679%0.78571%0.709SS**  trans-67.5109.8159.7-76.3-177.716500107.6K682 K686K682-E684 VanDerWaalsContact C-N 3.3Å; K682-E684 PolarHBondContact O-N 3.48Å; E684-K686 VanDerWaalsContact C-N 3.33Å; E684-K686 PolarHBondContact O-N 3.31Å
685E26.2Very low34.7Very low177 Ų177137.9 Ų137.983%0.82768%0.678SS**  trans-59.599.5162.6-79.8-177.6150.800108K683 L687K683-E685 PolarHBondContact O-N 2.92Å; E685-L687 PolarHBondContact O-N 2.81Å
686K29Very low35.5Very low191 Ų191132.6 Ų132.683%0.8364%0.64SS**  trans-6487.1163.3-76.7-177.3177.7177.20107.9E684 N688E684-K686 VanDerWaalsContact C-N 3.33Å; E684-K686 PolarHBondContact O-N 3.31Å; K686-N688 PolarHBondContact O-N 3.19Å; K686-N688 VanDerWaalsContact O-N 3.08Å
687L28Very low36.4Very low147 Ų147127.6 Ų127.677%0.7761%0.614SS**  trans-50.5115163.3-101.5143.7000107.5E685 R689E685-L687 PolarHBondContact O-N 2.81Å; L687-R689 PolarHBondContact O-N 3.43Å
688N28.2Very low37.3Very low153 Ų153122 Ų12282%0.81858%0.58SS**  trans-57.284.5173.1-85-34.9000109.5K686 R690K686-N688 PolarHBondContact O-N 3.19Å; K686-N688 VanDerWaalsContact O-N 3.08Å; N688-R690 VanDerWaalsContact C-N 3.31Å; N688-R690 PolarHBondContact O-N 3.3Å
689R35.1Very low38.1Very low173 Ų173116.3 Ų116.365%0.65355%0.547SS*.  trans-66.190.8172.7-75.5-179.4177.4176.1-4107.7L687 Q691 E726L687-R689 PolarHBondContact O-N 3.43Å; R689-Q691 PolarHBondContact O-N 3.47Å; R689-E726 IonicContact CZ-OE1 2.66Å; R689-E726 IonicContact NH1-OE1 3.95Å; R689-E726 PolarHBondContact NH1-OE1 3.09Å; R689-E726 IonicContact NH2-OE1 2.63Å; R689-E726 PolarHBondContact NH2-OE1 3.45Å; R689-E726 VanDerWaalsContact NH2-OE1 3.08Å
690R36.8Very low38.4Very low214 Ų214108.3 Ų108.381%0.80851%0.512SS*.  trans-68.699.1170.6-73-176.2176.7-177.70.5107.8N688 G692N688-R690 VanDerWaalsContact C-N 3.31Å; N688-R690 PolarHBondContact O-N 3.3Å; R690-G692 PolarHBondContact O-N 3.15Å; R690-G692 VanDerWaalsContact O-N 3.08Å
691Q45.1Very low39.1Very low140 Ų14098.9 Ų98.965%0.65447%0.469SS*.  trans-65.2104.8159.8-78.8176.6-9.500107R689 T693R689-Q691 PolarHBondContact O-N 3.47Å; Q691-T693 PolarHBondContact O-N 3.2Å
692G43.9Very low39.8Very low20 Ų2099 Ų9921%0.20645%0.451CS..  trans-74.7116.7172.100000109.2R690 Y694R690-G692 PolarHBondContact O-N 3.15Å; R690-G692 VanDerWaalsContact O-N 3.08Å; G692-Y694 VanDerWaalsContact O-CD2 3.28Å; G692-Y694 WeakPolarHBondContact O-CD2 3.18Å; G692-Y694 WeakPolarHBondContact O-CE2 3.31Å
693T49.5Very low40.6Very low42 Ų4291 Ų9126%0.25842%0.418SS..EExtended strand (participates in β ladder)trans-84.2121.5162.7-46.70000107.1C662 Q691C662-T693 PolarHBondContact N-O 3.15Å; Q691-T693 PolarHBondContact O-N 3.2Å
694Y49Very low41.5Very low5 Ų583.1 Ų83.12%0.0238%0.384CS..EExtended strand (participates in β ladder)trans-104145.1176.4-59.3-99.1000109.3D562 N566 V567 L659 G692 D719 L720 F722D562-Y694 HydrophobicContact CB-CE1 4.33Å; D562-Y694 VanDerWaalsContact OD2-CE1 3.28Å; D562-Y694 WeakPolarHBondContact OD2-CE1 3.36Å; D562-Y694 PolarHBondContact OD2-OH 2.93Å; N566-Y694 WeakPolarHBondContact CB-OH 3.27Å; V567-Y694 HydrophobicContact CB-CE1 4.34Å; V567-Y694 HydrophobicContact CG2-CD1 3.84Å; V567-Y694 HydrophobicContact CG2-CD2 4.29Å; V567-Y694 HydrophobicContact CG2-CE1 3.5Å; V567-Y694 VanDerWaalsContact CG2-CE1 3.5Å; V567-Y694 HydrophobicContact CG2-CE2 3.97Å; V567-Y694 HydrophobicContact CG2-CG 4.22Å; L659-Y694 HydrophobicContact CD2-CD1 4.44Å; G692-Y694 VanDerWaalsContact O-CD2 3.28Å; G692-Y694 WeakPolarHBondContact O-CD2 3.18Å; G692-Y694 WeakPolarHBondContact O-CE2 3.31Å; Y694-D719 CarbonylContact O-C 3.49Å; Y694-D719 WeakPolarHBondContact O-CA 3.48Å; Y694-L720 PolarHBondContact N-O 2.71Å; Y694-L720 PolarHBondContact O-N 3.04Å; Y694-F722 AromaticContact CD2-CD2 3.34Å; Y694-F722 HydrophobicContact CD2-CD2 3.34Å; Y694-F722 AromaticContact CD2-CE2 3.58Å; Y694-F722 HydrophobicContact CD2-CE2 3.58Å; Y694-F722 AromaticContact CE2-CD2 3.51Å; Y694-F722 HydrophobicContact CE2-CD2 3.51Å; Y694-F722 AromaticContact CE2-CE2 3.99Å; Y694-F722 HydrophobicContact CE2-CE2 3.99Å; Y694-F722 HydrophobicContact CE2-CG 4.5Å; Y694-F722 HydrophobicContact CG-CD2 4.31Å; Y694-F722 HydrophobicContact CG-CE2 4.11Å
695Q50Low42.3Very low33 Ų3382.2 Ų82.215%0.15438%0.38CS..EExtended strand (participates in β ladder)trans-117.8111.9176.1-54.1-171.4-30.400108.4L659 T660 R717 V718 D719L659-Q695 WeakPolarHBondContact CA-O 3.44Å; T660-Q695 PolarHBondContact N-O 3.39Å; T660-Q695 PolarHBondContact O-N 3.42Å; T660-Q695 PolarHBondContact OG1-O 3.04Å; Q695-R717 HydrophobicContact CB-CG 3.99Å; Q695-R717 HydrophobicContact CG-CG 4.45Å; Q695-V718 CarbonylContact C-O 3.57Å; Q695-V718 WeakPolarHBondContact CA-O 3.38Å; Q695-D719 WeakPolarHBondContact CG-OD1 3.49Å; Q695-D719 PolarHBondContact NE2-OD1 3.18Å
696L55.1Low43.3Very low1 Ų183.4 Ų83.41%0.00539%0.385CS..EExtended strand (participates in β ladder)trans-88.1115.4172.3-179.571.4000108.3L577 I579 I622 L657 L659 I698 R717 V718 L720L577-L696 HydrophobicContact CD2-CD1 4.48Å; L577-L696 HydrophobicContact CD2-CD2 3.78Å; I579-L696 HydrophobicContact CD1-CD2 3.99Å; I622-L696 HydrophobicContact CD1-CD2 3.72Å; L657-L696 HydrophobicContact CD2-CD1 3.67Å; L657-L696 HydrophobicContact CD2-CD2 4.5Å; L657-L696 HydrophobicContact CD2-CG 4.29Å; L659-L696 HydrophobicContact CB-CD1 3.92Å; L659-L696 HydrophobicContact CD1-CB 3.73Å; L659-L696 HydrophobicContact CD1-CD1 4.11Å; L696-I698 HydrophobicContact CD2-CD1 3.78Å; L696-I698 HydrophobicContact CD2-CG1 3.85Å; L696-I698 HydrophobicContact CG-CD1 4.36Å; L696-I698 HydrophobicContact CG-CG1 3.88Å; L696-R717 CarbonylContact O-C 3.59Å; L696-R717 WeakPolarHBondContact O-CA 3.43Å; L696-V718 HydrophobicContact CB-CB 4.23Å; L696-V718 PolarHBondContact N-O 3.12Å; L696-V718 PolarHBondContact O-N 2.9Å; L696-L720 HydrophobicContact CB-CD1 4.13Å
697W50.7Low43.9Very low72 Ų7278.3 Ų78.327%0.27337%0.367SS..EExtended strand (participates in β ladder)trans-93.3115173.1-6189.3000109C658 T660 L715 F716 R717C658-W697 HydrophobicContact CB-CB 4.47Å; C658-W697 PolarHBondContact N-O 2.91Å; C658-W697 WeakPolarHBondContact O-CB 3.49Å; C658-W697 PolarHBondContact O-N 2.88Å; T660-W697 PolarHBondContact OG1-NE1 3.18Å; W697-L715 HydrophobicContact CB-CD1 4.4Å; W697-L715 HydrophobicContact CD2-CD2 4.08Å; W697-L715 HydrophobicContact CE3-CD2 3.26Å; W697-L715 HydrophobicContact CE3-CG 3.66Å; W697-L715 HydrophobicContact CZ3-CD2 3.61Å; W697-L715 HydrophobicContact CZ3-CG 4.26Å; W697-F716 CarbonylContact C-O 3.44Å; W697-F716 VanDerWaalsContact CA-O 3.23Å; W697-F716 WeakPolarHBondContact CA-O 3.35Å; W697-R717 HydrophobicContact CD2-CB 4.21Å; W697-R717 HydrophobicContact CD2-CG 3.98Å; W697-R717 HydrophobicContact CE3-CB 3.74Å; W697-R717 HydrophobicContact CE3-CG 4Å; W697-R717 HydrophobicContact CH2-CB 4.03Å; W697-R717 HydrophobicContact CH2-CG 3.9Å; W697-R717 HydrophobicContact CZ2-CB 4.38Å; W697-R717 VanDerWaalsContact CZ2-CD 3.42Å; W697-R717 HydrophobicContact CZ2-CG 3.77Å; W697-R717 HydrophobicContact CZ3-CB 3.67Å; W697-R717 HydrophobicContact CZ3-CG 3.99Å
698I52.7Low44.4Very low9 Ų977.9 Ų77.95%0.04636%0.361CS..EExtended strand (participates in β ladder)trans-111.1125.9175.1-53.3177.1000107.2V637 L657 L696 F716 V718 F770V637-I698 HydrophobicContact CB-CG2 4.23Å; V637-I698 HydrophobicContact CG2-CG2 3.93Å; L657-I698 HydrophobicContact CD2-CG1 4.14Å; L696-I698 HydrophobicContact CD2-CD1 3.78Å; L696-I698 HydrophobicContact CD2-CG1 3.85Å; L696-I698 HydrophobicContact CG-CD1 4.36Å; L696-I698 HydrophobicContact CG-CG1 3.88Å; I698-F716 HydrophobicContact CB-CB 4.47Å; I698-F716 PolarHBondContact N-O 2.97Å; I698-F716 WeakPolarHBondContact O-CA 3.26Å; I698-F716 WeakPolarHBondContact O-CB 3.45Å; I698-F716 WeakPolarHBondContact O-CD2 3.44Å; I698-F716 PolarHBondContact O-N 3.01Å; I698-V718 HydrophobicContact CD1-CG2 4.41Å; I698-F770 HydrophobicContact CD1-CZ 4.03Å
699R46Very low44.8Very low32 Ų3274.8 Ų74.812%0.12135%0.351CS..EExtended strand (participates in β ladder)trans-91.3125.7168.1-175.3174.8166.8174-10.1109.6T5 Q656 S713 K714 L715T5-R699 PolarHBondContact O-NH2 2.61Å; Q656-R699 HydrophobicContact CB-CB 4.15Å; Q656-R699 HydrophobicContact CG-CB 4.43Å; Q656-R699 PolarHBondContact O-N 2.81Å; R699-S713 VanDerWaalsContact NE-CB 3.34Å; R699-S713 PolarHBondContact NE-OG 2.78Å; R699-S713 PolarHBondContact NH2-OG 2.97Å; R699-K714 WeakPolarHBondContact CA-O 3.43Å; R699-L715 HydrophobicContact CB-CD1 4.08Å
700G41.7Very low44.8Very low7 Ų773.6 Ų73.67%0.07235%0.347CS..EExtended strand (participates in β ladder)trans-105.6137.9167.700000110.1S713 K714G700-S713 CarbonylContact O-C 3.58Å; G700-S713 VanDerWaalsContact O-CA 3.29Å; G700-S713 WeakPolarHBondContact O-CA 3.4Å; G700-K714 PolarHBondContact N-O 2.85Å; G700-K714 PolarHBondContact O-N 3.18Å
701T42.7Very low45.1Very low12 Ų1265.2 Ų65.27%0.07432%0.318CS..EExtended strand (participates in β ladder)trans-121.9118.6177.8-57.70000109.4L639 I711 Q712 S713L639-T701 VanDerWaalsContact CB-O 3.28Å; L639-T701 WeakPolarHBondContact CB-O 3.27Å; L639-T701 PolarHBondContact N-O 3.19Å; T701-I711 HydrophobicContact CG2-CG2 3.23Å; T701-Q712 CarbonylContact C-O 3.3Å; T701-Q712 WeakPolarHBondContact CA-O 3.41Å; T701-S713 PolarHBondContact OG1-OG 3.28Å; T701-S713 VanDerWaalsContact OG1-OG 3.06Å
702K42.1Very low44.8Very low65 Ų6561.1 Ų61.128%0.28330%0.299SS..EExtended strand (participates in β ladder)trans-96.9128.2176.1-172.6175.3178.7178.50109L639 Q712 F780L639-K702 HydrophobicContact CD1-CB 3.54Å; L639-K702 HydrophobicContact CD1-CG 4.01Å; K702-Q712 HydrophobicContact CB-CB 4.49Å; K702-Q712 PolarHBondContact N-O 3.34Å; K702-Q712 PolarHBondContact O-N 2.74Å; K702-F780 PolarHBondContact NZ-O 3.13Å; K702-F780 PolarHBondContact NZ-OXT 3.4Å; K702-F780 VanDerWaalsContact NZ-OXT 3.09Å
703I45.3Very low44.6Very low33 Ų3361.5 Ų61.517%0.16930%0.298CS..EExtended strand (participates in β ladder)trans-104.1122.2169.5-59.7172.3000106.4E8E8-I703 WeakPolarHBondContact OE1-CG2 3.36Å
704E45.8Very low44.2Very low52 Ų5263.7 Ų63.724%0.24330%0.304CS..  trans-81.6119.8179.5-77.7179.1-173.300110.5Q706 D707 Q712E704-Q706 PolarHBondContact O-N 2.75Å; E704-Q706 VanDerWaalsContact O-N 3.12Å; E704-D707 CarbonylContact O-C 3.58Å; E704-D707 VanDerWaalsContact O-C 3.3Å; E704-D707 PolarHBondContact O-N 2.84Å; E704-Q712 PolarHBondContact OE1-NE2 2.88Å
705Q46.2Very low43.9Very low149 Ų14968.3 Ų68.370%0.69633%0.329SS*.THydrogen-bonded Turntrans-59.7-23.1-176.7-75.5-177.8-30.300115.4P641P641-Q705 HydrophobicContact CB-CG 4.27Å; P641-Q705 VanDerWaalsContact CB-NE2 3.29Å; P641-Q705 HydrophobicContact CG-CG 3.88Å
706Q45.6Very low43.7Very low201 Ų20168 Ų6894%0.93933%0.327SS*.THydrogen-bonded Turntrans-96.9-13.9-176.4-75.1-175.1-1300113.4E704E704-Q706 PolarHBondContact O-N 2.75Å; E704-Q706 VanDerWaalsContact O-N 3.12Å
707D42.3Very low43.4Very low84 Ų8474 Ų7445%0.44935%0.35SS..  trans-148.782.9179.4-156-12.8000107.1E704 S709 R710E704-D707 CarbonylContact O-C 3.58Å; E704-D707 VanDerWaalsContact O-C 3.3Å; E704-D707 PolarHBondContact O-N 2.84Å; D707-S709 VanDerWaalsContact CG-OG 3.24Å; D707-S709 PolarHBondContact O-N 2.89Å; D707-S709 WeakPolarHBondContact OD1-CB 3.26Å; D707-S709 PolarHBondContact OD1-OG 2.79Å; D707-R710 PolarHBondContact O-N 2.96Å
708E39.8Very low43.5Very low139 Ų13971 Ų7165%0.6534%0.339SS*.THydrogen-bonded Turntrans-56.30.7175.3-62.3-179.7167.600112.6E8E8-E708 WeakPolarHBondContact CB-O 3.13Å
709S35.5Very low43.4Very low87 Ų8773.8 Ų73.861%0.60835%0.354SS*.THydrogen-bonded Turntrans-85.6-13.3172740000113.6D707D707-S709 VanDerWaalsContact CG-OG 3.24Å; D707-S709 PolarHBondContact O-N 2.89Å; D707-S709 WeakPolarHBondContact OD1-CB 3.26Å; D707-S709 PolarHBondContact OD1-OG 2.79Å
710R35.9Very low43.8Very low149 Ų14972.5 Ų72.556%0.56235%0.35SS*.  trans-11383.5-165.4-139.3178.1-173.5-170.13.4113.1D707D707-R710 PolarHBondContact O-N 2.96Å
711I42.1Very low44.2Very low37 Ų3778.9 Ų78.919%0.1938%0.377CS..EExtended strand (participates in β ladder)trans-85.9117.3173.4-60.4179000110.9C7 E8 T701C7-I711 HydrophobicContact CB-CD1 3.71Å; E8-I711 HydrophobicContact CB-CD1 3.85Å; E8-I711 HydrophobicContact CB-CG1 4.49Å; E8-I711 HydrophobicContact CG-CD1 3.96Å; E8-I711 WeakPolarHBondContact OE2-CD1 3.45Å; E8-I711 WeakPolarHBondContact OE2-CG1 3.33Å; T701-I711 HydrophobicContact CG2-CG2 3.23Å
712Q39.4Very low44.6Very low55 Ų5579.7 Ų79.726%0.25738%0.38SS..EExtended strand (participates in β ladder)trans-104.6110.7173.4-55.7-164.63000109.9T701 K702 E704 F780T701-Q712 CarbonylContact C-O 3.3Å; T701-Q712 WeakPolarHBondContact CA-O 3.41Å; K702-Q712 HydrophobicContact CB-CB 4.49Å; K702-Q712 PolarHBondContact N-O 3.34Å; K702-Q712 PolarHBondContact O-N 2.74Å; E704-Q712 PolarHBondContact OE1-NE2 2.88Å; Q712-F780 HydrophobicContact CB-CE1 4.36Å
713S40.3Very low44.6Very low28 Ų2881.5 Ų81.520%0.19639%0.388CS..EExtended strand (participates in β ladder)trans-101.7133.7169.7-57.90000110.9R699 G700 T701R699-S713 VanDerWaalsContact NE-CB 3.34Å; R699-S713 PolarHBondContact NE-OG 2.78Å; R699-S713 PolarHBondContact NH2-OG 2.97Å; G700-S713 CarbonylContact O-C 3.58Å; G700-S713 VanDerWaalsContact O-CA 3.29Å; G700-S713 WeakPolarHBondContact O-CA 3.4Å; T701-S713 PolarHBondContact OG1-OG 3.28Å; T701-S713 VanDerWaalsContact OG1-OG 3.06Å
714K40.7Very low44Very low87 Ų8783.6 Ų83.638%0.37841%0.405SS..EExtended strand (participates in β ladder)trans-126.2137.2174.6-165.5168.8-175.8177.60109.5R699 G700 F716R699-K714 WeakPolarHBondContact CA-O 3.43Å; G700-K714 PolarHBondContact N-O 2.85Å; G700-K714 PolarHBondContact O-N 3.18Å; K714-F716 HydrophobicContact CB-CE1 4.5Å; K714-F716 HydrophobicContact CB-CE2 3.85Å; K714-F716 HydrophobicContact CB-CZ 3.75Å; K714-F716 HydrophobicContact CD-CE1 3.96Å; K714-F716 HydrophobicContact CD-CZ 3.89Å; K714-F716 HydrophobicContact CG-CE1 4.19Å; K714-F716 HydrophobicContact CG-CE2 4.32Å; K714-F716 HydrophobicContact CG-CZ 3.93Å; K714-F716 WeakPolarHBondContact O-CD2 3.08Å; K714-F716 WeakPolarHBondContact O-CE2 3.27Å
715L43.4Very low43.5Very low102 Ų10284.8 Ų84.853%0.53441%0.413SS..EExtended strand (participates in β ladder)trans-91.4126.7173.5-16376.1000108W697 R699W697-L715 HydrophobicContact CB-CD1 4.4Å; W697-L715 HydrophobicContact CD2-CD2 4.08Å; W697-L715 HydrophobicContact CE3-CD2 3.26Å; W697-L715 HydrophobicContact CE3-CG 3.66Å; W697-L715 HydrophobicContact CZ3-CD2 3.61Å; W697-L715 HydrophobicContact CZ3-CG 4.26Å; R699-L715 HydrophobicContact CB-CD1 4.08Å
716F44.5Very low42.6Very low28 Ų2883.9 Ų83.912%0.12341%0.409CS..EExtended strand (participates in β ladder)trans-109.1132.7179.1-59.5-85.4000108.2W697 I698 K714 V773 L777W697-F716 CarbonylContact C-O 3.44Å; W697-F716 VanDerWaalsContact CA-O 3.23Å; W697-F716 WeakPolarHBondContact CA-O 3.35Å; I698-F716 HydrophobicContact CB-CB 4.47Å; I698-F716 PolarHBondContact N-O 2.97Å; I698-F716 WeakPolarHBondContact O-CA 3.26Å; I698-F716 WeakPolarHBondContact O-CB 3.45Å; I698-F716 WeakPolarHBondContact O-CD2 3.44Å; I698-F716 PolarHBondContact O-N 3.01Å; K714-F716 HydrophobicContact CB-CE1 4.5Å; K714-F716 HydrophobicContact CB-CE2 3.85Å; K714-F716 HydrophobicContact CB-CZ 3.75Å; K714-F716 HydrophobicContact CD-CE1 3.96Å; K714-F716 HydrophobicContact CD-CZ 3.89Å; K714-F716 HydrophobicContact CG-CE1 4.19Å; K714-F716 HydrophobicContact CG-CE2 4.32Å; K714-F716 HydrophobicContact CG-CZ 3.93Å; K714-F716 WeakPolarHBondContact O-CD2 3.08Å; K714-F716 WeakPolarHBondContact O-CE2 3.27Å; F716-V773 HydrophobicContact CD1-CG1 4.14Å; F716-L777 HydrophobicContact CE1-CD2 3.81Å; F716-L777 HydrophobicContact CE1-CG 3.99Å; F716-L777 HydrophobicContact CE2-CD2 4.3Å; F716-L777 HydrophobicContact CZ-CD2 3.43Å; F716-L777 VanDerWaalsContact CZ-CD2 3.43Å; F716-L777 HydrophobicContact CZ-CG 4.14Å
717R49.3Very low41.8Very low127 Ų12779.7 Ų79.748%0.47939%0.392SS..EExtended strand (participates in β ladder)trans-104.9125.8172.9-164.6-176.984.4-160.8-2.3108.4Q695 L696 W697 D719Q695-R717 HydrophobicContact CB-CG 3.99Å; Q695-R717 HydrophobicContact CG-CG 4.45Å; L696-R717 CarbonylContact O-C 3.59Å; L696-R717 WeakPolarHBondContact O-CA 3.43Å; W697-R717 HydrophobicContact CD2-CB 4.21Å; W697-R717 HydrophobicContact CD2-CG 3.98Å; W697-R717 HydrophobicContact CE3-CB 3.74Å; W697-R717 HydrophobicContact CE3-CG 4Å; W697-R717 HydrophobicContact CH2-CB 4.03Å; W697-R717 HydrophobicContact CH2-CG 3.9Å; W697-R717 HydrophobicContact CZ2-CB 4.38Å; W697-R717 VanDerWaalsContact CZ2-CD 3.42Å; W697-R717 HydrophobicContact CZ2-CG 3.77Å; W697-R717 HydrophobicContact CZ3-CB 3.67Å; W697-R717 HydrophobicContact CZ3-CG 3.99Å; R717-D719 IonicContact CZ-OD1 3.77Å; R717-D719 IonicContact CZ-OD2 3.96Å; R717-D719 IonicContact NE-OD1 2.84Å; R717-D719 PolarHBondContact NE-OD1 3.01Å; R717-D719 IonicContact NE-OD2 3.88Å; R717-D719 PolarHBondContact NE-OD2 3.08Å; R717-D719 IonicContact NH2-OD1 3.19Å; R717-D719 IonicContact NH2-OD2 3.02Å; R717-D719 PolarHBondContact NH2-OD2 2.66Å
718V51.9Low41Very low7 Ų782.1 Ų82.14%0.04240%0.404CS..EExtended strand (participates in β ladder)trans-113.8111.8171.5-176.30000107.2Q695 L696 I698 L720 L755 F770Q695-V718 CarbonylContact C-O 3.57Å; Q695-V718 WeakPolarHBondContact CA-O 3.38Å; L696-V718 HydrophobicContact CB-CB 4.23Å; L696-V718 PolarHBondContact N-O 3.12Å; L696-V718 PolarHBondContact O-N 2.9Å; I698-V718 HydrophobicContact CD1-CG2 4.41Å; V718-L720 HydrophobicContact CG1-CD2 3.91Å; V718-L720 HydrophobicContact CG1-CG 4.5Å; V718-L720 PolarHBondContact O-N 2.89Å; V718-L755 HydrophobicContact CG1-CD1 4.22Å; V718-F770 HydrophobicContact CG2-CZ 4.14Å
719D51.2Low40.4Very low69 Ų6981 Ų8137%0.36941%0.407SS..EExtended strand (participates in β ladder)trans-77.6119173.5-60.1-30.1000107.7Y694 Q695 R717Y694-D719 CarbonylContact O-C 3.49Å; Y694-D719 WeakPolarHBondContact O-CA 3.48Å; Q695-D719 WeakPolarHBondContact CG-OD1 3.49Å; Q695-D719 PolarHBondContact NE2-OD1 3.18Å; R717-D719 IonicContact CZ-OD1 3.77Å; R717-D719 IonicContact CZ-OD2 3.96Å; R717-D719 IonicContact NE-OD1 2.84Å; R717-D719 PolarHBondContact NE-OD1 3.01Å; R717-D719 IonicContact NE-OD2 3.88Å; R717-D719 PolarHBondContact NE-OD2 3.08Å; R717-D719 IonicContact NH2-OD1 3.19Å; R717-D719 IonicContact NH2-OD2 3.02Å; R717-D719 PolarHBondContact NH2-OD2 2.66Å
720L53.3Low40.1Very low5 Ų583 Ų833%0.02641%0.411CS..EExtended strand (participates in β ladder)trans-104.6117.1178.1-58.1173.6000108.3I579 I620 L659 Y694 L696 V718 F722 L768I579-L720 HydrophobicContact CD1-CD1 3.54Å; I579-L720 HydrophobicContact CG2-CD1 4.5Å; I620-L720 HydrophobicContact CD1-CD2 4.46Å; L659-L720 HydrophobicContact CD1-CD1 3.71Å; Y694-L720 PolarHBondContact N-O 2.71Å; Y694-L720 PolarHBondContact O-N 3.04Å; L696-L720 HydrophobicContact CB-CD1 4.13Å; V718-L720 HydrophobicContact CG1-CD2 3.91Å; V718-L720 HydrophobicContact CG1-CG 4.5Å; V718-L720 PolarHBondContact O-N 2.89Å; L720-F722 HydrophobicContact CB-CE2 4.11Å; L720-L768 HydrophobicContact CD2-CD1 4.16Å
721E50.9Low39.8Very low140 Ų14081.4 Ų81.465%0.65442%0.423SS*.EExtended strand (participates in β ladder)trans-99.6115.8171.1-71.9-175.717600109.8
722F50.4Low39.4Very low30 Ų3084.8 Ų84.813%0.13245%0.45CS..  trans-92.7111.4167.7-65-86.5000108.7V567 I579 I620 Y694 L720V567-F722 HydrophobicContact CG1-CZ 4.3Å; V567-F722 HydrophobicContact CG2-CD2 4.33Å; V567-F722 HydrophobicContact CG2-CE2 3.71Å; V567-F722 HydrophobicContact CG2-CZ 4.06Å; I579-F722 HydrophobicContact CG2-CZ 3.91Å; I620-F722 HydrophobicContact CD1-CD1 4.37Å; I620-F722 HydrophobicContact CD1-CE1 3.57Å; I620-F722 HydrophobicContact CD1-CZ 3.82Å; I620-F722 HydrophobicContact CG1-CE1 4.28Å; Y694-F722 AromaticContact CD2-CD2 3.34Å; Y694-F722 HydrophobicContact CD2-CD2 3.34Å; Y694-F722 AromaticContact CD2-CE2 3.58Å; Y694-F722 HydrophobicContact CD2-CE2 3.58Å; Y694-F722 AromaticContact CE2-CD2 3.51Å; Y694-F722 HydrophobicContact CE2-CD2 3.51Å; Y694-F722 AromaticContact CE2-CE2 3.99Å; Y694-F722 HydrophobicContact CE2-CE2 3.99Å; Y694-F722 HydrophobicContact CE2-CG 4.5Å; Y694-F722 HydrophobicContact CG-CD2 4.31Å; Y694-F722 HydrophobicContact CG-CE2 4.11Å; L720-F722 HydrophobicContact CB-CE2 4.11Å
723K42.4Very low39.1Very low103 Ų10389.3 Ų89.345%0.44847%0.471SS..PPolyproline II helixtrans-86.7125.6166.5-71.9-171.7179.2-174.70108.7L725 L748K723-L725 PolarHBondContact O-N 2.85Å; K723-L748 HydrophobicContact CD-CD1 4.48Å
724S34.3Very low38.8Very low77 Ų7793.9 Ų93.954%0.53849%0.492SS..PPolyproline II helixtrans-54.3125.8167.7-29.70000108.6E726S724-E726 PolarHBondContact O-N 2.87Å
725L33.8Very low38.4Very low76 Ų7697.5 Ų97.540%0.39852%0.516SS..PPolyproline II helixtrans-70.8116.8167.3-98.1106.3000108.1K723 I727 Y744K723-L725 PolarHBondContact O-N 2.85Å; L725-I727 PolarHBondContact O-N 2.92Å; L725-Y744 VanDerWaalsContact CD2-OH 3.28Å; L725-Y744 WeakPolarHBondContact CD2-OH 3.17Å
726E27.9Very low37.8Very low131 Ų13197.9 Ų97.961%0.61252%0.519SS*.  trans-74.4106.9163.7-69.9-174.2149.600107.9R689 S724 N728R689-E726 IonicContact CZ-OE1 2.66Å; R689-E726 IonicContact NH1-OE1 3.95Å; R689-E726 PolarHBondContact NH1-OE1 3.09Å; R689-E726 IonicContact NH2-OE1 2.63Å; R689-E726 PolarHBondContact NH2-OE1 3.45Å; R689-E726 VanDerWaalsContact NH2-OE1 3.08Å; S724-E726 PolarHBondContact O-N 2.87Å; E726-N728 PolarHBondContact O-N 3.21Å
727I27.6Very low37.4Very low113 Ų113106 Ų10658%0.57956%0.557SS**  trans-82.9106.8164.1-58.6175.3000105.4L725 T729L725-I727 PolarHBondContact O-N 2.92Å; I727-T729 HydrophobicContact CG2-CG2 4.08Å; I727-T729 PolarHBondContact O-N 3.1Å
728N25.6Very low36.7Very low134 Ų134108.6 Ų108.672%0.71757%0.572SS**  trans-66.1103.5166.6-104.7-3.8000107.9E726 D730E726-N728 PolarHBondContact O-N 3.21Å; N728-D730 PolarHBondContact O-N 3.14Å
729T28.3Very low35.7Very low116 Ų116112.1 Ų112.171%0.71259%0.59SS**  trans-8544.8172.950.50000111.4I727 S731I727-T729 HydrophobicContact CG2-CG2 4.08Å; I727-T729 PolarHBondContact O-N 3.1Å; T729-S731 PolarHBondContact O-N 2.67Å; T729-S731 VanDerWaalsContact O-N 3.12Å
730D28.7Very low34.7Very low128 Ų128115.9 Ų115.968%0.68460%0.604SS**  trans-78.797.1164.7-82.4-17.8000108N728 S732N728-D730 PolarHBondContact O-N 3.14Å; D730-S732 VanDerWaalsContact C-N 3.31Å; D730-S732 PolarHBondContact O-N 2.97Å
731S30Very low33.7Very low117 Ų117124.9 Ų124.982%0.81864%0.643SS**THydrogen-bonded Turntrans-67.679.6-179.343.90000111.2T729T729-S731 PolarHBondContact O-N 2.67Å; T729-S731 VanDerWaalsContact O-N 3.12Å
732S33.9Very low32.7Very low107 Ų107125.1 Ų125.175%0.74864%0.644SS**THydrogen-bonded Turntrans-157.7-10.8159.653.60000116.5D730D730-S732 VanDerWaalsContact C-N 3.31Å; D730-S732 PolarHBondContact O-N 2.97Å
733E33Very low31.7Very low151 Ų151130.7 Ų130.771%0.70667%0.673SS**SBendtrans-118.26.9-171-65.2-166.8160.100116.6N735E733-N735 VanDerWaalsContact C-N 3.28Å; E733-N735 PolarHBondContact O-N 3.24Å; E733-N735 VanDerWaalsContact O-N 3.16Å
734L32.8Very low31.2Very low123 Ų123130.8 Ų130.864%0.64467%0.672SS**THydrogen-bonded Turntrans-78.87.1-172.8-101.5134.1000116.5F740L734-F740 HydrophobicContact CD2-CE2 4.02Å; L734-F740 HydrophobicContact CD2-CZ 3.94Å
735N32.9Very low30.9Very low164 Ų164131.4 Ų131.488%0.87768%0.676SS**THydrogen-bonded Turntrans-90.910.2-178-91-5.7000115.7E733E733-N735 VanDerWaalsContact C-N 3.28Å; E733-N735 PolarHBondContact O-N 3.24Å; E733-N735 VanDerWaalsContact O-N 3.16Å
736N32Very low30.5Very low109 Ų109136.2 Ų136.258%0.58370%0.697SS**  trans-118.7103.8175.6-76.8-32.2000111.2K738 N739N736-K738 PolarHBondContact O-N 3.01Å; N736-N739 PolarHBondContact O-N 3.37Å; N736-N739 VanDerWaalsContact O-N 3.13Å
737E34.7Very low30.5Very low199 Ų199134.8 Ų134.893%0.9370%0.699SS**THydrogen-bonded Turntrans-51.5-6.2171.1-80.3-177.9141.600114.7
738K34.3Very low30.7Very low182 Ų182136.1 Ų136.179%0.79171%0.706SS**THydrogen-bonded Turntrans-93.1-17.3179.2-75.4-178.9176.5175.70115.2N736N736-K738 PolarHBondContact O-N 3.01Å
739N32.4Very low30.7Very low81 Ų81137.4 Ų137.443%0.43371%0.708SS.*G310 helixtrans-87.5-7.6-173.4-80.40.2000115.4N736 K741N736-N739 PolarHBondContact O-N 3.37Å; N736-N739 VanDerWaalsContact O-N 3.13Å; N739-K741 PolarHBondContact O-N 3Å
740F30.5Very low30.6Very low147 Ų147138.5 Ų138.565%0.64571%0.709SS**G310 helixtrans-71.3-10.5175.8-87-83.3000114.4L734L734-F740 HydrophobicContact CD2-CE2 4.02Å; L734-F740 HydrophobicContact CD2-CZ 3.94Å
741K32.6Very low30.6Very low194 Ų194142 Ų14284%0.84371%0.714SS**G310 helixtrans-87-13.3-178.9-83.2-177.8175.9175.80115.1N739N739-K741 PolarHBondContact O-N 3Å
742E29Very low30.5Very low145 Ų145141.3 Ų141.368%0.67871%0.71SS**THydrogen-bonded Turntrans-111.4-11.2-170.1-81.6-178.9157.200116.1Y744 S745E742-Y744 PolarHBondContact O-N 2.97Å; E742-S745 PolarHBondContact O-OG 3.11Å; E742-S745 VanDerWaalsContact O-OG 3.12Å
743I30.1Very low30.2Very low147 Ų147143.9 Ų143.975%0.75472%0.715SS**THydrogen-bonded Turntrans-82.91-178.1-62.5174.7000113.1
744Y31.4Very low30Very low105 Ų105141 Ų14141%0.41270%0.704SS.*THydrogen-bonded Turntrans-109.715.2-173.5-78.2-67.3000114.6L725 E742 R759L725-Y744 VanDerWaalsContact CD2-OH 3.28Å; L725-Y744 WeakPolarHBondContact CD2-OH 3.17Å; E742-Y744 PolarHBondContact O-N 2.97Å; Y744-R759 VanDerWaalsContact O-CZ 3.23Å; Y744-R759 PolarHBondContact O-NH1 3.28Å; Y744-R759 PolarHBondContact O-NH2 3.32Å
745S26.6Very low29.9Very low90 Ų90138 Ų13863%0.62969%0.689SS**  trans-109.865.3-175.647.10000113.4E742E742-S745 PolarHBondContact O-OG 3.11Å; E742-S745 VanDerWaalsContact O-OG 3.12Å
746E25.6Very low29.7Very low178 Ų178134.8 Ų134.883%0.83267%0.671SS**  trans-134.2123.7150.4-79-162.6159.200109.9L748E746-L748 PolarHBondContact O-N 2.63Å
747P29.5Very low29.7Very low101 Ų101134 Ų13466%0.65667%0.665SS**  trans-69.2120.816828.9-27.1000107Q749P747-Q749 HydrophobicContact CB-CG 4.41Å; P747-Q749 HydrophobicContact CG-CG 4.48Å; P747-Q749 PolarHBondContact O-N 3.29Å
748L31Very low29.5Very low141 Ų141130.2 Ų130.274%0.73865%0.645SS**  trans-65.776.5167.5-79.7159000108.8K723 E746 N750K723-L748 HydrophobicContact CD-CD1 4.48Å; E746-L748 PolarHBondContact O-N 2.63Å; L748-N750 VanDerWaalsContact C-N 3.33Å; L748-N750 PolarHBondContact O-N 2.78Å
749Q26.3Very low29.2Very low161 Ų161130 Ų13075%0.75264%0.64SS**  trans-78.785.3166.1-79.8-176.2-15.700107.4P747P747-Q749 HydrophobicContact CB-CG 4.41Å; P747-Q749 HydrophobicContact CG-CG 4.48Å; P747-Q749 PolarHBondContact O-N 3.29Å
750N25.3Very low29Very low138 Ų138127.8 Ų127.874%0.73863%0.631SS**  trans166.4103.4154.2-88.3-22.8000104.4L748L748-N750 VanDerWaalsContact C-N 3.33Å; L748-N750 PolarHBondContact O-N 2.78Å
751Y29.2Very low29.1Very low201 Ų201132.7 Ų132.779%0.78865%0.645SS**  trans173.1119.5136.4-87.4-65.9000107.9N754Y751-N754 PolarHBondContact O-OD1 3.26Å
752S27.2Very low29.2Very low104 Ų104131 Ų13173%0.72765%0.645SS**SBendtrans-43.3141-173.542.40000115.5
753N26.9Very low29.4Very low161 Ų161128.1 Ų128.186%0.86163%0.631SS**SBendtrans85.420.6179.4-58-20.2000117.2L755N753-L755 PolarHBondContact O-N 3.4Å
754N29.2Very low29.7Very low89 Ų89124.3 Ų124.348%0.47662%0.622SS.*  trans-13.9103.5171.8-55.6-6.6000118.3Y751 K772Y751-N754 PolarHBondContact O-OD1 3.26Å; N754-K772 WeakPolarHBondContact O-CD 3.39Å
755L31.2Very low29.9Very low62 Ų62119.8 Ų119.833%0.32561%0.605SS.*  trans-74.9126.1150.6-100.2147.4000109.2V718 N753 M757 L768V718-L755 HydrophobicContact CG1-CD1 4.22Å; N753-L755 PolarHBondContact O-N 3.4Å; L755-M757 PolarHBondContact O-N 3.01Å; L755-L768 HydrophobicContact CB-CD2 4.23Å; L755-L768 HydrophobicContact CD1-CD2 4.4Å; L755-L768 HydrophobicContact CD2-CD2 4.03Å; L755-L768 HydrophobicContact CG-CD2 4.45Å
756L29.7Very low30.4Very low95 Ų95121 Ų12150%0.49760%0.596SS.*  trans-83.6103.9177.8-122.1126.4000109.6K758 S769L756-K758 PolarHBondContact O-N 2.57Å; L756-S769 PolarHBondContact O-OG 3.42Å
757M30.7Very low30.7Very low92 Ų92117.2 Ų117.245%0.45357%0.574SS.*BIsolated β-bridgetrans-73.8108.4168.4-81.8-98.6-76.700109.5L755 R766 L768L755-M757 PolarHBondContact O-N 3.01Å; M757-R766 HydrophobicContact CE-CB 3.77Å; M757-R766 HydrophobicContact CE-CG 3.74Å; M757-R766 HydrophobicContact SD-CB 4.13Å; M757-L768 HydrophobicContact CG-CD2 4.02Å; M757-L768 HydrophobicContact SD-CD2 4.01Å; M757-L768 HydrophobicContact SD-CG 4.11Å
758K30.2Very low31.3Very low120 Ų120113.6 Ų113.652%0.52255%0.549SS..PPolyproline II helixtrans-94.4119.2169.5-87.8177.6175.7163.90109L756L756-K758 PolarHBondContact O-N 2.57Å
759R28.3Very low31.7Very low178 Ų178108.3 Ų108.367%0.67252%0.524SS*.PPolyproline II helixtrans-70.9127.1168.9-81.9-172.6177.9147.19.7110.4Y744Y744-R759 VanDerWaalsContact O-CZ 3.23Å; Y744-R759 PolarHBondContact O-NH1 3.28Å; Y744-R759 PolarHBondContact O-NH2 3.32Å
760S29.1Very low32.6Very low35 Ų35101.9 Ų101.925%0.24549%0.494CS..PPolyproline II helixtrans-69.5127.4157.8164.50000108N762 E763S760-N762 PolarHBondContact O-N 3.5Å; S760-N762 VanDerWaalsContact O-N 3.15Å; S760-N762 PolarHBondContact OG-N 3.08Å; S760-E763 PolarHBondContact OG-N 2.8Å
761R32.8Very low33.2Very low250 Ų25099.7 Ų99.794%0.94348%0.479SS*.THydrogen-bonded Turntrans-66.8-7.4178.2-89.4-178.2173.2171.2-2.4113.8
762N33.9Very low33.5Very low159 Ų15994.1 Ų94.185%0.8546%0.459SS*.THydrogen-bonded Turntrans-131.310.2-172.3-82.2-9.9000115.1S760S760-N762 PolarHBondContact O-N 3.5Å; S760-N762 VanDerWaalsContact O-N 3.15Å; S760-N762 PolarHBondContact OG-N 3.08Å
763E33.8Very low34.2Very low83 Ų8390.4 Ų90.439%0.38843%0.432SS..  trans-137132.3178.5-75.7176.2-170.500111.5S760 V765 R767S760-E763 PolarHBondContact OG-N 2.8Å; E763-V765 PolarHBondContact O-N 3.3Å; E763-R767 IonicContact OE1-NH2 2.69Å; E763-R767 PolarHBondContact OE1-NH2 3.42Å; E763-R767 IonicContact OE2-CZ 2.98Å; E763-R767 VanDerWaalsContact OE2-CZ 3.25Å; E763-R767 IonicContact OE2-NE 2.82Å; E763-R767 PolarHBondContact OE2-NE 2.85Å; E763-R767 IonicContact OE2-NH2 3.83Å; E763-R767 PolarHBondContact OE2-NH2 3.02Å
764A35.7Very low34.7Very low68 Ų6887.2 Ų87.256%0.56241%0.408SS*.SBendtrans-6919.1178.600000114.2Q617Q617-A764 WeakPolarHBondContact CA-O 3.18Å; Q617-A764 HydrophobicContact CG-CB 3.89Å
765V35.7Very low35Very low10 Ų1088.2 Ų88.26%0.06141%0.409CS..SBendtrans-114.6131.4-174.8179.60000110.4K549 Q621 E763 R767K549-V765 VanDerWaalsContact NZ-CG2 3.35Å; Q621-V765 HydrophobicContact CB-CG1 3.56Å; E763-V765 PolarHBondContact O-N 3.3Å; V765-R767 PolarHBondContact O-N 3.26Å
766R36.6Very low35.3Very low115 Ų11591.7 Ų91.743%0.43442%0.424SS..EExtended strand (participates in β ladder)trans-70.8108170.5-69.1179-177.2-166.76.6108.6Q621 M757Q621-R766 PolarHBondContact N-O 2.86Å; M757-R766 HydrophobicContact CE-CB 3.77Å; M757-R766 HydrophobicContact CE-CG 3.74Å; M757-R766 HydrophobicContact SD-CB 4.13Å
767R33.2Very low35.5Very low99 Ų9988.4 Ų88.437%0.37441%0.407SS..EExtended strand (participates in β ladder)trans-87.5114.4172.6-69.1-175.6-178.5-175.5-4.8109.6E763 V765 S769E763-R767 IonicContact OE1-NH2 2.69Å; E763-R767 PolarHBondContact OE1-NH2 3.42Å; E763-R767 IonicContact OE2-CZ 2.98Å; E763-R767 VanDerWaalsContact OE2-CZ 3.25Å; E763-R767 IonicContact OE2-NE 2.82Å; E763-R767 PolarHBondContact OE2-NE 2.85Å; E763-R767 IonicContact OE2-NH2 3.83Å; E763-R767 PolarHBondContact OE2-NH2 3.02Å; V765-R767 PolarHBondContact O-N 3.26Å; R767-S769 PolarHBondContact O-N 3.25Å
768L41.1Very low35.7Very low24 Ų2487.4 Ų87.413%0.12641%0.414CS..BIsolated β-bridgetrans-77.9108.4164.1-82.6162.3000107.8I620 I622 L720 L755 M757I620-L768 HydrophobicContact CG2-CD1 3.45Å; I620-L768 VanDerWaalsContact CG2-CD1 3.45Å; I620-L768 HydrophobicContact CG2-CG 4.22Å; I622-L768 HydrophobicContact CG1-CD1 4.38Å; L720-L768 HydrophobicContact CD2-CD1 4.16Å; L755-L768 HydrophobicContact CB-CD2 4.23Å; L755-L768 HydrophobicContact CD1-CD2 4.4Å; L755-L768 HydrophobicContact CD2-CD2 4.03Å; L755-L768 HydrophobicContact CG-CD2 4.45Å; M757-L768 HydrophobicContact CG-CD2 4.02Å; M757-L768 HydrophobicContact SD-CD2 4.01Å; M757-L768 HydrophobicContact SD-CG 4.11Å
769S39.9Very low35.9Very low31 Ų3186.1 Ų86.122%0.21743%0.425CS..  trans-81.3124169.675.80000108.6L756 R767 Q771L756-S769 PolarHBondContact O-OG 3.42Å; R767-S769 PolarHBondContact O-N 3.25Å; S769-Q771 PolarHBondContact O-N 3.14Å
770F44.3Very low36.2Very low26 Ų2683.2 Ų83.211%0.11442%0.418CS..  trans-64.75.9-178.4-109.6-106000113.9I622 I698 V718 K772 V773 W774 L777I622-F770 HydrophobicContact CG2-CD2 4.32Å; I622-F770 HydrophobicContact CG2-CE2 3.67Å; I698-F770 HydrophobicContact CD1-CZ 4.03Å; V718-F770 HydrophobicContact CG2-CZ 4.14Å; F770-K772 PolarHBondContact O-N 3.36Å; F770-V773 HydrophobicContact CD1-CB 3.54Å; F770-V773 HydrophobicContact CD1-CG1 3.63Å; F770-V773 HydrophobicContact CD1-CG2 4.31Å; F770-V773 HydrophobicContact CE1-CB 3.83Å; F770-V773 HydrophobicContact CE1-CG1 3.53Å; F770-V773 HydrophobicContact CE1-CG2 4.32Å; F770-V773 HydrophobicContact CG-CB 4.47Å; F770-V773 CarbonylContact O-C 3.59Å; F770-V773 PolarHBondContact O-N 3.02Å; F770-W774 WeakPolarHBondContact O-CA 3.42Å; F770-W774 WeakPolarHBondContact O-CB 3.25Å; F770-W774 PolarHBondContact O-N 2.92Å; F770-L777 HydrophobicContact CD1-CD1 4.34Å
771Q37.9Very low36.5Very low91 Ų9185.7 Ų85.743%0.42543%0.426SS..Hα-helixtrans-53.3-25.9-159.8-163.6166.7-7.900116.1S769 W774 E775S769-Q771 PolarHBondContact O-N 3.14Å; Q771-W774 WeakPolarHBondContact O-CB 3.21Å; Q771-E775 WeakPolarHBondContact O-CG 3.34Å; Q771-E775 PolarHBondContact O-N 2.96Å
772K36.6Very low36.7Very low85 Ų8577 Ų7737%0.3740%0.399SS..Hα-helixtrans-94.8-35.3175.4-100.4174.5168.3-171.70115.3N754 F770 W774 E775 Q776N754-K772 WeakPolarHBondContact O-CD 3.39Å; F770-K772 PolarHBondContact O-N 3.36Å; K772-W774 PolarHBondContact O-N 3.22Å; K772-E775 WeakPolarHBondContact CG-OE2 3.28Å; K772-E775 PolarHBondContact O-N 3.39Å; K772-Q776 PolarHBondContact O-N 3.12Å; K772-Q776 VanDerWaalsContact O-N 3.17Å
773V40.6Very low36.9Very low25 Ų2572.4 Ų72.415%0.15237%0.374CS..Hα-helixtrans-63.8-28.2163.5-177.70000109.2F716 F770 Q776 L777F716-V773 HydrophobicContact CD1-CG1 4.14Å; F770-V773 HydrophobicContact CD1-CB 3.54Å; F770-V773 HydrophobicContact CD1-CG1 3.63Å; F770-V773 HydrophobicContact CD1-CG2 4.31Å; F770-V773 HydrophobicContact CE1-CB 3.83Å; F770-V773 HydrophobicContact CE1-CG1 3.53Å; F770-V773 HydrophobicContact CE1-CG2 4.32Å; F770-V773 HydrophobicContact CG-CB 4.47Å; F770-V773 CarbonylContact O-C 3.59Å; F770-V773 PolarHBondContact O-N 3.02Å; V773-Q776 CarbonylContact O-C 3.58Å; V773-Q776 PolarHBondContact O-N 2.89Å; V773-L777 HydrophobicContact CG1-CD1 4.01Å; V773-L777 HydrophobicContact CG1-CG 4.5Å; V773-L777 VanDerWaalsContact O-CB 3.25Å; V773-L777 WeakPolarHBondContact O-CB 3.36Å; V773-L777 WeakPolarHBondContact O-CD1 3.34Å; V773-L777 VanDerWaalsContact O-CG 3.29Å; V773-L777 WeakPolarHBondContact O-CG 3.3Å; V773-L777 PolarHBondContact O-N 2.85Å
774W38.7Very low37.1Very low94 Ų9471.8 Ų71.836%0.35637%0.373SS..Hα-helixtrans-68.8-40.9173.3-169.2-112.2000112.7P625 Y628 F770 Q771 K772 Q776 L777 A778P625-W774 HydrophobicContact CB-CE3 4.37Å; P625-W774 HydrophobicContact CB-CH2 3.79Å; P625-W774 HydrophobicContact CB-CZ2 4.39Å; P625-W774 HydrophobicContact CB-CZ3 3.8Å; P625-W774 HydrophobicContact CG-CE3 3.68Å; P625-W774 HydrophobicContact CG-CH2 3.74Å; P625-W774 HydrophobicContact CG-CZ3 3.2Å; Y628-W774 HydrophobicContact CE2-CH2 4.13Å; Y628-W774 AromaticContact CE2-CZ3 3.71Å; Y628-W774 HydrophobicContact CE2-CZ3 3.71Å; F770-W774 WeakPolarHBondContact O-CA 3.42Å; F770-W774 WeakPolarHBondContact O-CB 3.25Å; F770-W774 PolarHBondContact O-N 2.92Å; Q771-W774 WeakPolarHBondContact O-CB 3.21Å; K772-W774 PolarHBondContact O-N 3.22Å; W774-Q776 VanDerWaalsContact C-N 3.29Å; W774-Q776 PolarHBondContact O-N 3.16Å; W774-L777 HydrophobicContact CE3-CB 4.26Å; W774-L777 HydrophobicContact CE3-CD1 4.03Å; W774-L777 CarbonylContact O-C 3.52Å; W774-L777 PolarHBondContact O-N 2.8Å; W774-A778 WeakPolarHBondContact O-CB 3.37Å; W774-A778 PolarHBondContact O-N 3.29Å
775E35.7Very low37.1Very low110 Ų11072.1 Ų72.151%0.51436%0.361SS..Hα-helixtrans-62.6-37.6170.1-77.8164.9-170.500111.3Q771 K772 A779Q771-E775 WeakPolarHBondContact O-CG 3.34Å; Q771-E775 PolarHBondContact O-N 2.96Å; K772-E775 WeakPolarHBondContact CG-OE2 3.28Å; K772-E775 PolarHBondContact O-N 3.39Å; E775-A779 WeakPolarHBondContact O-CB 3.39Å; E775-A779 PolarHBondContact O-N 2.81Å
776Q36.5Very low37.2Very low135 Ų13576.2 Ų76.263%0.63138%0.381SS*.Hα-helixtrans-74.4-24.6173.3-66.7-173.4-5.400114K772 V773 W774K772-Q776 PolarHBondContact O-N 3.12Å; K772-Q776 VanDerWaalsContact O-N 3.17Å; V773-Q776 CarbonylContact O-C 3.58Å; V773-Q776 PolarHBondContact O-N 2.89Å; W774-Q776 VanDerWaalsContact C-N 3.29Å; W774-Q776 PolarHBondContact O-N 3.16Å
777L34.7Very low37.3Very low26 Ų2673.4 Ų73.414%0.13638%0.378CS..Hα-helixtrans-81.5-35.5175.4-90.2161.4000112.2Y628 F716 F770 V773 W774 F780Y628-L777 WeakPolarHBondContact OH-CD2 3.32Å; F716-L777 HydrophobicContact CE1-CD2 3.81Å; F716-L777 HydrophobicContact CE1-CG 3.99Å; F716-L777 HydrophobicContact CE2-CD2 4.3Å; F716-L777 HydrophobicContact CZ-CD2 3.43Å; F716-L777 VanDerWaalsContact CZ-CD2 3.43Å; F716-L777 HydrophobicContact CZ-CG 4.14Å; F770-L777 HydrophobicContact CD1-CD1 4.34Å; V773-L777 HydrophobicContact CG1-CD1 4.01Å; V773-L777 HydrophobicContact CG1-CG 4.5Å; V773-L777 VanDerWaalsContact O-CB 3.25Å; V773-L777 WeakPolarHBondContact O-CB 3.36Å; V773-L777 WeakPolarHBondContact O-CD1 3.34Å; V773-L777 VanDerWaalsContact O-CG 3.29Å; V773-L777 WeakPolarHBondContact O-CG 3.3Å; V773-L777 PolarHBondContact O-N 2.85Å; W774-L777 HydrophobicContact CE3-CB 4.26Å; W774-L777 HydrophobicContact CE3-CD1 4.03Å; W774-L777 CarbonylContact O-C 3.52Å; W774-L777 PolarHBondContact O-N 2.8Å; L777-F780 PolarHBondContact O-N 3.36Å
778A34.3Very low37.6Very low72 Ų7271.5 Ų71.560%0.59538%0.378SS*.Hα-helixtrans-82.7-23.6178.100000112.2W774 F780W774-A778 WeakPolarHBondContact O-CB 3.37Å; W774-A778 PolarHBondContact O-N 3.29Å; A778-F780 PolarHBondContact O-N 3.16Å
779A35.5Very low37.3Very low92 Ų9275.4 Ų75.476%0.7640%0.399SS*.THydrogen-bonded Turntrans-71.91.6167.800000113.3E775E775-A779 WeakPolarHBondContact O-CB 3.39Å; E775-A779 PolarHBondContact O-N 2.81Å
780F33Very low37.1Very low118 Ų11879.5 Ų79.552%0.51842%0.415SS..  trans-126.40-176.6-164.3-85000111.2K702 Q712 L777 A778K702-F780 PolarHBondContact NZ-O 3.13Å; K702-F780 PolarHBondContact NZ-OXT 3.4Å; K702-F780 VanDerWaalsContact NZ-OXT 3.09Å; Q712-F780 HydrophobicContact CB-CE1 4.36Å; L777-F780 PolarHBondContact O-N 3.36Å; A778-F780 PolarHBondContact O-N 3.16Å

Retrieved 780 of 780 residues in 283.9 ms (Link to these results)

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