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tRNA ligase complex-associated NAD(P)H dehydrogenase PYROXD1

Flavoprotein whose role is to protect RTCB, the catalytic subunit of the tRNA ligase complex (tRNA-LC) involved in tRNA splicing and unfolded protein response, from oxidative inactivation. It directly binds and shields the catalytic center of RTCB, prior to guanylylation, when it is inactive and its active site is vulnerable to oxidation under aerobic conditions. The interaction of PYROXD1 with RTCB is allosterically regulated by NAD(P)H binding and reduction of its FAD cofactor, while reoxidation of PYROXD1 thanks to its NADPH dehydrogenase activity triggers the timed release of RTCB, enabling its subsequent activation. Thereby, this protective mechanism may also function as a molecular timer, regulating RTCB activation through controlled release.

AlphaFold DB , UniProt , Accession A0A077ZB56, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 486 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
1M51.4Low86Confident172 Ų17255.9 Ų55.985%0.84729%0.294SS*.  01020-103.1-176.9-93.700105.2L3 G97M1-L3 PolarHBondContact O-N 3.37Å; M1-G97 VanDerWaalsContact SD-O 3.39Å
2D59Low86.8Confident161 Ų16152 Ų5286%0.86128%0.277SS*.  trans-74.2108.6171.9-69.4-21.9000106.4C4D2-C4 PolarHBondContact O-N 3.12Å
3L62.6Low87.3Confident89 Ų8948.3 Ų48.347%0.46626%0.259SS..  trans-71.7114.7177.4-176.174.1000107.7M1 T99 K101M1-L3 PolarHBondContact O-N 3.37Å; L3-T99 HydrophobicContact CD1-CG2 3.82Å; L3-K101 HydrophobicContact CD1-CD 4.4Å; L3-K101 HydrophobicContact CD1-CG 4.08Å; L3-K101 HydrophobicContact CD2-CD 3.83Å; L3-K101 HydrophobicContact CD2-CG 4.37Å; L3-K101 HydrophobicContact CG-CD 4.38Å; L3-K101 HydrophobicContact CG-CG 4.4Å
4C87.2Confident87.8Confident57 Ų5745.8 Ų45.839%0.38525%0.25SS..EExtended strand (participates in β ladder)trans-97.7136.8175.1-169.80000109.4D2 T99 F100 K101D2-C4 PolarHBondContact O-N 3.12Å; C4-T99 PolarHBondContact N-O 3.28Å; C4-F100 HydrophobicContact CB-CD1 3.76Å; C4-F100 HydrophobicContact CB-CE1 3.99Å; C4-F100 CarbonylContact O-C 3.55Å; C4-F100 VanDerWaalsContact O-CA 3.25Å; C4-F100 WeakPolarHBondContact O-CA 2.99Å; C4-K101 PolarHBondContact O-N 2.65Å
5E94.5Very high88.3Confident115 Ų11543.3 Ų43.354%0.53724%0.237SC..EExtended strand (participates in β ladder)trans-114139177.9-173.7175168.800109.4K101E5-K101 WeakPolarHBondContact CA-O 3.49Å; E5-K101 HydrophobicContact CB-CB 4.26Å; E5-K101 HydrophobicContact CG-CB 4.04Å
6A97.8Very high88.9Confident5 Ų541 Ų414%0.04123%0.226CC..EExtended strand (participates in β ladder)trans-132.3149.2169.400000109.5I9 S32 L34 K101 Y102 R103A6-I9 HydrophobicContact CB-CG1 4.05Å; A6-S32 WeakPolarHBondContact CA-OG 3.44Å; A6-L34 HydrophobicContact CB-CB 3.66Å; A6-K101 PolarHBondContact N-O 3.08Å; A6-Y102 WeakPolarHBondContact O-CA 3.25Å; A6-R103 PolarHBondContact O-N 3.02Å
7T98.5Very high89.5Confident9 Ų938.6 Ų38.66%0.05521%0.212CC..EExtended strand (participates in β ladder)trans-63.7-51.8174.9-60.40000109.5E31 S32 R103 K104 F380T7-E31 VanDerWaalsContact CB-OE2 3.32Å; T7-E31 WeakPolarHBondContact CB-OE2 3.19Å; T7-E31 HydrophobicContact CG2-CB 4.19Å; T7-E31 HydrophobicContact CG2-CG 4.24Å; T7-E31 VanDerWaalsContact CG2-OE2 3.31Å; T7-E31 WeakPolarHBondContact CG2-OE2 3.29Å; T7-E31 PolarHBondContact OG1-OE2 3.23Å; T7-S32 WeakPolarHBondContact CB-O 3.01Å; T7-S32 PolarHBondContact N-O 3.18Å; T7-S32 PolarHBondContact N-OG 2.9Å; T7-R103 HydrophobicContact CG2-CB 4.48Å; T7-R103 WeakPolarHBondContact O-CA 3.34Å; T7-R103 WeakPolarHBondContact O-CB 3.2Å; T7-R103 PolarHBondContact O-N 3.01Å; T7-K104 PolarHBondContact O-N 3.26Å; T7-F380 HydrophobicContact CG2-CD2 4.03Å; T7-F380 HydrophobicContact CG2-CE1 4.14Å; T7-F380 HydrophobicContact CG2-CE2 3.54Å; T7-F380 HydrophobicContact CG2-CZ 3.59Å
8F98.8Very high89.9Confident0 Ų036.6 Ų36.60%020%0.201CC..EExtended strand (participates in β ladder)trans-113.7129.9178.2-55.4-75.8000110.1L24 C28 E31 S32 I33 L34 K104 M376 F380F8-L24 HydrophobicContact CB-CD1 3.9Å; F8-L24 HydrophobicContact CD1-CD1 4.38Å; F8-L24 HydrophobicContact CD1-CD2 3.78Å; F8-L24 HydrophobicContact CD2-CD2 4.12Å; F8-L24 HydrophobicContact CE1-CD2 3.91Å; F8-L24 HydrophobicContact CE2-CD2 4.22Å; F8-L24 HydrophobicContact CG-CD1 4.11Å; F8-L24 HydrophobicContact CG-CD2 3.91Å; F8-L24 HydrophobicContact CZ-CD2 4.13Å; F8-C28 HydrophobicContact CE2-CB 3.81Å; F8-C28 HydrophobicContact CZ-CB 4.47Å; F8-E31 HydrophobicContact CD2-CB 4.07Å; F8-E31 HydrophobicContact CE2-CB 3.67Å; F8-E31 HydrophobicContact CE2-CG 4Å; F8-S32 PolarHBondContact N-O 3.12Å; F8-I33 HydrophobicContact CB-CG1 4.25Å; F8-I33 HydrophobicContact CD2-CG1 4.06Å; F8-I33 WeakPolarHBondContact O-CA 3.07Å; F8-L34 PolarHBondContact O-N 2.88Å; F8-K104 WeakPolarHBondContact CA-O 3.27Å; F8-K104 HydrophobicContact CD1-CB 3.77Å; F8-K104 HydrophobicContact CD1-CG 4.22Å; F8-K104 HydrophobicContact CE1-CB 4.08Å; F8-K104 HydrophobicContact CE1-CG 4.01Å; F8-M376 HydrophobicContact CB-CE 4.33Å; F8-M376 HydrophobicContact CD1-CB 4.38Å; F8-M376 HydrophobicContact CD1-CE 3.82Å; F8-M376 HydrophobicContact CE1-CB 4.26Å; F8-F380 HydrophobicContact CE1-CB 3.96Å; F8-F380 HydrophobicContact CE1-CG 4.21Å; F8-F380 HydrophobicContact CZ-CB 3.81Å; F8-F380 AromaticContact CZ-CD1 3.93Å; F8-F380 HydrophobicContact CZ-CD1 3.93Å; F8-F380 HydrophobicContact CZ-CD2 4.36Å; F8-F380 AromaticContact CZ-CG 3.77Å; F8-F380 HydrophobicContact CZ-CG 3.77Å
9I98.8Very high90.3Very high0 Ų034.8 Ų34.80%019%0.192CC..EExtended strand (participates in β ladder)trans-113.8131.5165.5-59.8-171.8000109.4A6 V11 L34 L36 I92 F100 K104 L105 C106A6-I9 HydrophobicContact CB-CG1 4.05Å; I9-V11 HydrophobicContact CG2-CG2 4.2Å; I9-L34 CarbonylContact C-O 3.42Å; I9-L34 VanDerWaalsContact CA-O 3.26Å; I9-L34 WeakPolarHBondContact CA-O 3.12Å; I9-L34 HydrophobicContact CD1-CD2 4.05Å; I9-L34 HydrophobicContact CG1-CB 4.21Å; I9-L34 HydrophobicContact CG1-CD2 4.33Å; I9-L36 HydrophobicContact CG2-CD1 3.96Å; I9-L36 HydrophobicContact CG2-CG 4.13Å; I9-I92 HydrophobicContact CB-CD1 4.39Å; I9-I92 HydrophobicContact CD1-CD1 4.36Å; I9-I92 HydrophobicContact CG2-CD1 3.86Å; I9-F100 HydrophobicContact CD1-CB 3.69Å; I9-K104 PolarHBondContact N-O 2.74Å; I9-L105 HydrophobicContact CB-CD1 4.1Å; I9-L105 HydrophobicContact CG2-CD1 4.02Å; I9-L105 CarbonylContact O-C 3.5Å; I9-L105 VanDerWaalsContact O-CA 3.3Å; I9-L105 WeakPolarHBondContact O-CA 3.45Å; I9-L105 WeakPolarHBondContact O-CD1 3.23Å; I9-C106 PolarHBondContact O-N 2.71Å
10V98.8Very high90.8Very high0 Ų033.1 Ų33.10%018%0.182CC..EExtended strand (participates in β ladder)trans-116.4124.8172-1770000108.7A17 C20 V21 L24 L34 M35 L36 C106 A108V10-A17 HydrophobicContact CG1-CB 3.88Å; V10-C20 HydrophobicContact CG1-CB 4.42Å; V10-V21 HydrophobicContact CB-CG2 3.85Å; V10-V21 HydrophobicContact CG1-CG2 4.14Å; V10-V21 HydrophobicContact CG2-CG2 3.79Å; V10-L24 HydrophobicContact CG2-CD1 3.91Å; V10-L34 PolarHBondContact N-O 3.24Å; V10-M35 CarbonylContact O-C 3.3Å; V10-M35 WeakPolarHBondContact O-CA 3.47Å; V10-L36 PolarHBondContact O-N 3.27Å; V10-C106 HydrophobicContact CB-CB 4.45Å; V10-C106 HydrophobicContact CG1-CB 4.21Å; V10-C106 HydrophobicContact CG2-CB 4.13Å; V10-A108 HydrophobicContact CG1-CB 4.47Å
11V98.5Very high91.1Very high7 Ų731.5 Ų31.54%0.04217%0.174CC..EExtended strand (participates in β ladder)trans-105.6118.1180-1760000109.6I9 L36 V82 I92 L105 C106 L107 A108 T109 F311I9-V11 HydrophobicContact CG2-CG2 4.2Å; V11-L36 WeakPolarHBondContact CA-O 3.24Å; V11-L36 HydrophobicContact CG2-CB 4.43Å; V11-L36 HydrophobicContact CG2-CD1 4.47Å; V11-V82 HydrophobicContact CG1-CB 4.02Å; V11-V82 HydrophobicContact CG1-CG2 3.68Å; V11-V82 HydrophobicContact CG2-CG2 4.11Å; V11-I92 HydrophobicContact CG2-CD1 4.03Å; V11-L105 HydrophobicContact CG2-CD1 3.71Å; V11-C106 PolarHBondContact N-O 3.49Å; V11-L107 HydrophobicContact CB-CD2 4.2Å; V11-L107 HydrophobicContact CG2-CD2 4.22Å; V11-A108 CarbonylContact O-C 3.58Å; V11-A108 WeakPolarHBondContact O-CA 3.44Å; V11-A108 PolarHBondContact O-N 2.82Å; V11-T109 HydrophobicContact CB-CG2 4.45Å; V11-T109 HydrophobicContact CG1-CG2 3.8Å; V11-F311 HydrophobicContact CG1-CZ 4.13Å
12G96.1Very high93.3Very high9 Ų925.9 Ų25.99%0.09315%0.145CC..  trans136.7156.5-177.500000111.8A17 M35 L36G12-A17 VanDerWaalsContact C-CB 3.47Å; G12-A17 VanDerWaalsContact O-CB 3.26Å; G12-A17 WeakPolarHBondContact O-CB 3.18Å; G12-M35 WeakPolarHBondContact O-CE 3.13Å; G12-L36 PolarHBondContact N-O 2.93Å
13G93.5Very high95.2Very high4 Ų420 Ų204%0.04111%0.112CC..SBendtrans-114.4-0.3176.400000114.2T37 V42 K43G13-T37 WeakPolarHBondContact CA-OG1 3.34Å; G13-V42 CarbonylContact O-C 3.44Å; G13-V42 VanDerWaalsContact O-CA 3.29Å; G13-V42 WeakPolarHBondContact O-CA 3.47Å; G13-K43 PolarHBondContact O-N 3.17Å
14G94.2Very high96.9Very high13 Ų1315.7 Ų15.713%0.1349%0.09CC..SBendtrans-87-177.9-173.600000114.2A16 A17 M18 S223G14-A16 VanDerWaalsContact C-N 3.28Å; G14-A16 PolarHBondContact O-N 3.08Å; G14-A17 WeakPolarHBondContact O-CB 3.09Å; G14-A17 PolarHBondContact O-N 3.06Å; G14-M18 PolarHBondContact O-N 3.48Å; G14-S223 PolarHBondContact N-OG 3.4Å
15V95.4Very high97.5Very high8 Ų813.4 Ų13.45%0.0488%0.075CC..Hα-helixtrans-52.7-43.1-179.2176.70000112.5A17 S19 K43 V45 V60 A365 R366V15-A17 PolarHBondContact O-N 3.06Å; V15-S19 VanDerWaalsContact O-CB 3.28Å; V15-S19 WeakPolarHBondContact O-CB 3.49Å; V15-S19 PolarHBondContact O-N 3.03Å; V15-S19 PolarHBondContact O-OG 3.42Å; V15-K43 HydrophobicContact CG2-CB 4.15Å; V15-V45 HydrophobicContact CG1-CG2 3.95Å; V15-V60 HydrophobicContact CG2-CG1 3.95Å; V15-V60 HydrophobicContact CG2-CG2 3.77Å; V15-A365 HydrophobicContact CB-CB 4.39Å; V15-R366 HydrophobicContact CG1-CB 3.74Å; V15-R366 HydrophobicContact CG1-CG 4.46Å
16A98Very high97.6Very high7 Ų714.5 Ų14.56%0.0588%0.082CC..Hα-helixtrans-63.2-42.117800000112.6G14 C20 A108 A342 A365 G369G14-A16 VanDerWaalsContact C-N 3.28Å; G14-A16 PolarHBondContact O-N 3.08Å; A16-C20 WeakPolarHBondContact O-CB 3.44Å; A16-C20 PolarHBondContact O-N 3.29Å; A16-A108 HydrophobicContact CB-CB 4.15Å; A16-A342 HydrophobicContact CB-CB 4.32Å; A16-A365 WeakPolarHBondContact CA-O 3.48Å; A16-A365 HydrophobicContact CB-CB 4.14Å; A16-A365 VanDerWaalsContact CB-O 3.28Å; A16-A365 WeakPolarHBondContact CB-O 3.44Å; A16-G369 VanDerWaalsContact O-CA 3.24Å; A16-G369 WeakPolarHBondContact O-CA 3.39Å
17A98.2Very high97.6Very high0 Ų017.3 Ų17.30%010%0.096CC..Hα-helixtrans-66.5-48179.800000110.8V10 G12 G14 V15 C20 V21 M35 A108V10-A17 HydrophobicContact CG1-CB 3.88Å; G12-A17 VanDerWaalsContact C-CB 3.47Å; G12-A17 VanDerWaalsContact O-CB 3.26Å; G12-A17 WeakPolarHBondContact O-CB 3.18Å; G14-A17 WeakPolarHBondContact O-CB 3.09Å; G14-A17 PolarHBondContact O-N 3.06Å; V15-A17 PolarHBondContact O-N 3.06Å; A17-C20 WeakPolarHBondContact O-CB 3.29Å; A17-C20 PolarHBondContact O-N 3.47Å; A17-V21 WeakPolarHBondContact O-CG2 3.45Å; A17-V21 PolarHBondContact O-N 3.1Å; A17-M35 HydrophobicContact CB-CE 3.96Å; A17-A108 HydrophobicContact CB-CB 3.78Å
18M97.1Very high97.6Very high2 Ų217.1 Ų17.11%0.0110%0.095CC..Hα-helixtrans-63.6-43.6177.8-78.8-54.4-60.100112.4G14 C20 V21 E22 M35 V42 K43 I44 V68G14-M18 PolarHBondContact O-N 3.48Å; M18-C20 VanDerWaalsContact C-N 3.25Å; M18-C20 PolarHBondContact O-N 2.82Å; M18-V21 PolarHBondContact O-N 2.86Å; M18-E22 WeakPolarHBondContact O-CB 3.05Å; M18-E22 VanDerWaalsContact O-CG 3.28Å; M18-E22 WeakPolarHBondContact O-CG 3.25Å; M18-E22 PolarHBondContact O-N 3.05Å; M18-M35 HydrophobicContact CG-CE 4.04Å; M18-M35 HydrophobicContact SD-CE 3.57Å; M18-M35 VanDerWaalsContact SD-CE 3.57Å; M18-M35 HydrophobicContact SD-SD 3.62Å; M18-M35 VanDerWaalsContact SD-SD 3.62Å; M18-V42 HydrophobicContact CE-CG2 4.26Å; M18-V42 HydrophobicContact CG-CB 3.8Å; M18-V42 HydrophobicContact CG-CG2 3.96Å; M18-V42 HydrophobicContact SD-CB 3.8Å; M18-V42 HydrophobicContact SD-CG1 4.13Å; M18-V42 HydrophobicContact SD-CG2 3.64Å; M18-K43 WeakPolarHBondContact CB-O 3.23Å; M18-K43 VanDerWaalsContact CG-O 3.26Å; M18-K43 WeakPolarHBondContact CG-O 3.29Å; M18-I44 HydrophobicContact CB-CG2 4.47Å; M18-I44 HydrophobicContact CE-CG2 3.81Å; M18-I44 HydrophobicContact CG-CG2 4.06Å; M18-V68 HydrophobicContact CE-CG1 4.11Å; M18-V68 HydrophobicContact CE-CG2 4.09Å; M18-V68 HydrophobicContact SD-CG1 4.49Å; M18-V68 HydrophobicContact SD-CG2 4.3Å
19S98.1Very high97.5Very high4 Ų420.9 Ų20.93%0.02812%0.119CC..Hα-helixtrans-61.6-36177.2-54.70000111.8V15 Q23 R366V15-S19 VanDerWaalsContact O-CB 3.28Å; V15-S19 WeakPolarHBondContact O-CB 3.49Å; V15-S19 PolarHBondContact O-N 3.03Å; V15-S19 PolarHBondContact O-OG 3.42Å; S19-Q23 VanDerWaalsContact O-CG 3.29Å; S19-Q23 WeakPolarHBondContact O-CG 3.41Å; S19-Q23 PolarHBondContact O-N 2.95Å; S19-R366 WeakPolarHBondContact OG-CG 2.95Å
20C98.8Very high97.4Very high0 Ų028.4 Ų28.40%016%0.159CC..Hα-helixtrans-66.7-47.9173.9-177.90000111.8V10 A16 A17 M18 E22 Q23 L24 G369V10-C20 HydrophobicContact CG1-CB 4.42Å; A16-C20 WeakPolarHBondContact O-CB 3.44Å; A16-C20 PolarHBondContact O-N 3.29Å; A17-C20 WeakPolarHBondContact O-CB 3.29Å; A17-C20 PolarHBondContact O-N 3.47Å; M18-C20 VanDerWaalsContact C-N 3.25Å; M18-C20 PolarHBondContact O-N 2.82Å; C20-E22 PolarHBondContact O-N 2.86Å; C20-Q23 PolarHBondContact O-N 3.22Å; C20-L24 WeakPolarHBondContact O-CG 3.24Å; C20-L24 PolarHBondContact O-N 3.45Å; C20-G369 WeakPolarHBondContact CA-O 3.47Å; C20-G369 VanDerWaalsContact CB-O 3.28Å; C20-G369 WeakPolarHBondContact CB-O 3.46Å; C20-G369 PolarHBondContact N-O 2.88Å
21V98.6Very high97.4Very high0 Ų031 Ų310%017%0.171CC..Hα-helixtrans-60.3-43.9178168.40000111.6V10 A17 M18 Q23 L24 A25 I33 M35 V75V10-V21 HydrophobicContact CB-CG2 3.85Å; V10-V21 HydrophobicContact CG1-CG2 4.14Å; V10-V21 HydrophobicContact CG2-CG2 3.79Å; A17-V21 WeakPolarHBondContact O-CG2 3.45Å; A17-V21 PolarHBondContact O-N 3.1Å; M18-V21 PolarHBondContact O-N 2.86Å; V21-Q23 VanDerWaalsContact C-N 3.35Å; V21-Q23 PolarHBondContact O-N 2.93Å; V21-L24 PolarHBondContact O-N 2.81Å; V21-A25 VanDerWaalsContact O-CB 3.28Å; V21-A25 WeakPolarHBondContact O-CB 3.23Å; V21-A25 PolarHBondContact O-N 2.92Å; V21-I33 HydrophobicContact CG1-CG2 4.39Å; V21-I33 HydrophobicContact CG2-CG2 4.38Å; V21-M35 HydrophobicContact CG2-CB 4.32Å; V21-M35 HydrophobicContact CG2-CG 4.28Å; V21-M35 HydrophobicContact CG2-SD 4.09Å; V21-V75 HydrophobicContact CG1-CB 4.44Å; V21-V75 HydrophobicContact CG1-CG1 3.76Å; V21-V75 HydrophobicContact CG1-CG2 3.76Å
22E97.9Very high97.3Very high54 Ų5433.1 Ų33.125%0.25219%0.187SC..Hα-helixtrans-59.8-44.2178.6-74.2173.5173.700111.9M18 C20 A25 M26 F72M18-E22 WeakPolarHBondContact O-CB 3.05Å; M18-E22 VanDerWaalsContact O-CG 3.28Å; M18-E22 WeakPolarHBondContact O-CG 3.25Å; M18-E22 PolarHBondContact O-N 3.05Å; C20-E22 PolarHBondContact O-N 2.86Å; E22-A25 PolarHBondContact O-N 2.97Å; E22-M26 WeakPolarHBondContact O-CB 3.12Å; E22-M26 PolarHBondContact O-N 2.79Å; E22-M26 VanDerWaalsContact O-N 3.11Å; E22-F72 HydrophobicContact CG-CE2 4.22Å; E22-F72 HydrophobicContact CG-CZ 3.86Å
23Q98.4Very high97.4Very high36 Ų3632.9 Ų32.917%0.16818%0.183CC..Hα-helixtrans-66.7-43.9177.3-67.2-63.6-48.500111.6S19 C20 V21 A25 M26 L27 A370S19-Q23 VanDerWaalsContact O-CG 3.29Å; S19-Q23 WeakPolarHBondContact O-CG 3.41Å; S19-Q23 PolarHBondContact O-N 2.95Å; C20-Q23 PolarHBondContact O-N 3.22Å; V21-Q23 VanDerWaalsContact C-N 3.35Å; V21-Q23 PolarHBondContact O-N 2.93Å; Q23-A25 PolarHBondContact O-N 2.7Å; Q23-M26 PolarHBondContact O-N 3.04Å; Q23-L27 HydrophobicContact CB-CD1 4.38Å; Q23-L27 VanDerWaalsContact O-CB 3.28Å; Q23-L27 WeakPolarHBondContact O-CB 3.31Å; Q23-L27 WeakPolarHBondContact O-CD1 3.35Å; Q23-L27 WeakPolarHBondContact O-CG 3.38Å; Q23-L27 PolarHBondContact O-N 3Å; Q23-A370 HydrophobicContact CG-CB 3.9Å; Q23-A370 WeakPolarHBondContact CG-O 3.41Å
24L98.8Very high97.7Very high0 Ų033.1 Ų33.10%018%0.184CC..Hα-helixtrans-62.1-44176.3-72.3170.1000111.8F8 V10 C20 V21 M26 L27 C28 I33 G373 M376 A377F8-L24 HydrophobicContact CB-CD1 3.9Å; F8-L24 HydrophobicContact CD1-CD1 4.38Å; F8-L24 HydrophobicContact CD1-CD2 3.78Å; F8-L24 HydrophobicContact CD2-CD2 4.12Å; F8-L24 HydrophobicContact CE1-CD2 3.91Å; F8-L24 HydrophobicContact CE2-CD2 4.22Å; F8-L24 HydrophobicContact CG-CD1 4.11Å; F8-L24 HydrophobicContact CG-CD2 3.91Å; F8-L24 HydrophobicContact CZ-CD2 4.13Å; V10-L24 HydrophobicContact CG2-CD1 3.91Å; C20-L24 WeakPolarHBondContact O-CG 3.24Å; C20-L24 PolarHBondContact O-N 3.45Å; V21-L24 PolarHBondContact O-N 2.81Å; L24-M26 VanDerWaalsContact C-N 3.26Å; L24-M26 PolarHBondContact O-N 3.2Å; L24-L27 PolarHBondContact O-N 3.08Å; L24-C28 WeakPolarHBondContact O-CA 3.45Å; L24-C28 WeakPolarHBondContact O-CB 3.48Å; L24-C28 PolarHBondContact O-N 3.45Å; L24-I33 VanDerWaalsContact C-CD1 3.46Å; L24-I33 HydrophobicContact CB-CD1 3.62Å; L24-I33 HydrophobicContact CB-CG1 4.18Å; L24-G373 WeakPolarHBondContact CD2-O 3.14Å; L24-M376 HydrophobicContact CD1-CE 3.97Å; L24-M376 HydrophobicContact CD1-SD 4.39Å; L24-M376 HydrophobicContact CD2-CB 3.92Å; L24-A377 HydrophobicContact CD2-CB 4.3Å
25A98.1Very high97.8Very high8 Ų832.5 Ų32.57%0.06618%0.177CC..Hα-helixtrans-61.3-38.6-179.700000111.4V21 E22 Q23 I33 F72 V75V21-A25 VanDerWaalsContact O-CB 3.28Å; V21-A25 WeakPolarHBondContact O-CB 3.23Å; V21-A25 PolarHBondContact O-N 2.92Å; E22-A25 PolarHBondContact O-N 2.97Å; Q23-A25 PolarHBondContact O-N 2.7Å; A25-I33 VanDerWaalsContact CA-CD1 3.46Å; A25-I33 HydrophobicContact CB-CD1 4.02Å; A25-I33 VanDerWaalsContact N-CD1 3.3Å; A25-F72 HydrophobicContact CB-CB 4.26Å; A25-F72 HydrophobicContact CB-CD1 3.6Å; A25-F72 HydrophobicContact CB-CE1 4.18Å; A25-F72 HydrophobicContact CB-CG 4.06Å; A25-V75 HydrophobicContact CB-CG2 3.89Å
26M97.3Very high97.9Very high139 Ų13932.2 Ų32.269%0.68518%0.176SC*.Hα-helixtrans-74.7-42.1177.8-171.2-178.3-59.600113.3E22 Q23 L24E22-M26 WeakPolarHBondContact O-CB 3.12Å; E22-M26 PolarHBondContact O-N 2.79Å; E22-M26 VanDerWaalsContact O-N 3.11Å; Q23-M26 PolarHBondContact O-N 3.04Å; L24-M26 VanDerWaalsContact C-N 3.26Å; L24-M26 PolarHBondContact O-N 3.2Å
27L98.1Very high97.7Very high63 Ų6332 Ų3233%0.3317%0.174SC..Hα-helixtrans-88.9-20.1-171.1-65168.5000114Q23 L24 P29 R374 A377 K381Q23-L27 HydrophobicContact CB-CD1 4.38Å; Q23-L27 VanDerWaalsContact O-CB 3.28Å; Q23-L27 WeakPolarHBondContact O-CB 3.31Å; Q23-L27 WeakPolarHBondContact O-CD1 3.35Å; Q23-L27 WeakPolarHBondContact O-CG 3.38Å; Q23-L27 PolarHBondContact O-N 3Å; L24-L27 PolarHBondContact O-N 3.08Å; L27-P29 VanDerWaalsContact C-CD 3.49Å; L27-R374 HydrophobicContact CD1-CB 4.42Å; L27-R374 HydrophobicContact CD1-CG 3.69Å; L27-A377 HydrophobicContact CB-CB 3.94Å; L27-A377 HydrophobicContact CD1-CB 4.16Å; L27-K381 PolarHBondContact O-NZ 3.45Å
28C97.9Very high97.4Very high6 Ų633.1 Ų33.14%0.04118%0.183CC..  trans-132.959.3-178.9-60.20000110.7F8 L24 D30 E31 N74 A377F8-C28 HydrophobicContact CE2-CB 3.81Å; F8-C28 HydrophobicContact CZ-CB 4.47Å; L24-C28 WeakPolarHBondContact O-CA 3.45Å; L24-C28 WeakPolarHBondContact O-CB 3.48Å; L24-C28 PolarHBondContact O-N 3.45Å; C28-D30 PolarHBondContact O-N 2.94Å; C28-D30 VanDerWaalsContact O-N 3.15Å; C28-E31 HydrophobicContact CB-CB 3.88Å; C28-E31 HydrophobicContact CB-CG 3.92Å; C28-E31 PolarHBondContact O-N 2.98Å; C28-N74 PolarHBondContact O-ND2 2.83Å; C28-N74 VanDerWaalsContact O-ND2 3.09Å; C28-A377 VanDerWaalsContact SG-CB 3.57Å
29P96.8Very high96.9Very high79 Ų7934.1 Ų34.151%0.51319%0.19SC..THydrogen-bonded Turntrans-61.9-25.4-174.626.2-35.8000113.7L27 N74L27-P29 VanDerWaalsContact C-CD 3.49Å; P29-N74 PolarHBondContact O-ND2 3Å
30D96.9Very high96.4Very high157 Ų15736.6 Ų36.684%0.8420%0.203SC*.THydrogen-bonded Turntrans-87.4-6.9179.2-59.8-47.3000113.4C28C28-D30 PolarHBondContact O-N 2.94Å; C28-D30 VanDerWaalsContact O-N 3.15Å
31E97.8Very high95.9Very high54 Ų5438.1 Ų38.125%0.25221%0.212SC..SBendtrans-99.1147.5-178.1-63.8-63158.900111.7T7 F8 C28 N74 F380T7-E31 VanDerWaalsContact CB-OE2 3.32Å; T7-E31 WeakPolarHBondContact CB-OE2 3.19Å; T7-E31 HydrophobicContact CG2-CB 4.19Å; T7-E31 HydrophobicContact CG2-CG 4.24Å; T7-E31 VanDerWaalsContact CG2-OE2 3.31Å; T7-E31 WeakPolarHBondContact CG2-OE2 3.29Å; T7-E31 PolarHBondContact OG1-OE2 3.23Å; F8-E31 HydrophobicContact CD2-CB 4.07Å; F8-E31 HydrophobicContact CE2-CB 3.67Å; F8-E31 HydrophobicContact CE2-CG 4Å; C28-E31 HydrophobicContact CB-CB 3.88Å; C28-E31 HydrophobicContact CB-CG 3.92Å; C28-E31 PolarHBondContact O-N 2.98Å; E31-N74 WeakPolarHBondContact O-CB 3.42Å; E31-N74 PolarHBondContact O-ND2 2.88Å; E31-F380 HydrophobicContact CG-CE1 3.93Å; E31-F380 WeakPolarHBondContact OE1-CE1 3.48Å
32S97.9Very high95.5Very high53 Ų5338.1 Ų38.137%0.37121%0.212SC..  trans-81.512917854.20000111.6A6 T7 F8A6-S32 WeakPolarHBondContact CA-OG 3.44Å; T7-S32 WeakPolarHBondContact CB-O 3.01Å; T7-S32 PolarHBondContact N-O 3.18Å; T7-S32 PolarHBondContact N-OG 2.9Å; F8-S32 PolarHBondContact N-O 3.12Å
33I98.6Very high95.2Very high3 Ų335.8 Ų35.82%0.01520%0.201CC..EExtended strand (participates in β ladder)trans-118.4127.6178.7-57.5159.4000108.4F8 V21 L24 A25 N74 V75 K76F8-I33 HydrophobicContact CB-CG1 4.25Å; F8-I33 HydrophobicContact CD2-CG1 4.06Å; F8-I33 WeakPolarHBondContact O-CA 3.07Å; V21-I33 HydrophobicContact CG1-CG2 4.39Å; V21-I33 HydrophobicContact CG2-CG2 4.38Å; L24-I33 VanDerWaalsContact C-CD1 3.46Å; L24-I33 HydrophobicContact CB-CD1 3.62Å; L24-I33 HydrophobicContact CB-CG1 4.18Å; A25-I33 VanDerWaalsContact CA-CD1 3.46Å; A25-I33 HydrophobicContact CB-CD1 4.02Å; A25-I33 VanDerWaalsContact N-CD1 3.3Å; I33-N74 PolarHBondContact N-O 2.76Å; I33-V75 HydrophobicContact CB-CG2 4.07Å; I33-V75 HydrophobicContact CD1-CG2 4.05Å; I33-V75 HydrophobicContact CG2-CG2 4.23Å; I33-V75 WeakPolarHBondContact O-CA 3.42Å; I33-K76 PolarHBondContact O-N 3.08Å
34L98.1Very high94.9Very high9 Ų935.3 Ų35.35%0.04720%0.199CC..EExtended strand (participates in β ladder)trans-118.4124.1175173.867.1000110A6 F8 I9 V10 L36 K76 V78 F100A6-L34 HydrophobicContact CB-CB 3.66Å; F8-L34 PolarHBondContact O-N 2.88Å; I9-L34 CarbonylContact C-O 3.42Å; I9-L34 VanDerWaalsContact CA-O 3.26Å; I9-L34 WeakPolarHBondContact CA-O 3.12Å; I9-L34 HydrophobicContact CD1-CD2 4.05Å; I9-L34 HydrophobicContact CG1-CB 4.21Å; I9-L34 HydrophobicContact CG1-CD2 4.33Å; V10-L34 PolarHBondContact N-O 3.24Å; L34-L36 HydrophobicContact CD1-CD2 4.26Å; L34-L36 HydrophobicContact CD2-CD2 4.03Å; L34-L36 HydrophobicContact CD2-CG 4.44Å; L34-L36 HydrophobicContact CG-CD2 4.05Å; L34-L36 HydrophobicContact CG-CG 4.35Å; L34-K76 CarbonylContact C-O 3.44Å; L34-K76 WeakPolarHBondContact CA-O 3.23Å; L34-K76 HydrophobicContact CD1-CB 4.17Å; L34-V78 HydrophobicContact CD1-CB 4.4Å; L34-V78 HydrophobicContact CD1-CG2 3.75Å; L34-F100 HydrophobicContact CD2-CB 4.07Å; L34-F100 HydrophobicContact CD2-CD1 3.26Å; L34-F100 HydrophobicContact CD2-CE1 3.8Å; L34-F100 HydrophobicContact CD2-CG 3.74Å
35M97.7Very high94.5Very high0 Ų036.7 Ų36.70%021%0.208CC..EExtended strand (participates in β ladder)trans-101.8124.7173.4-171.5177.9179.900109.7V10 G12 A17 M18 V21 V42 K76 V77 V78V10-M35 CarbonylContact O-C 3.3Å; V10-M35 WeakPolarHBondContact O-CA 3.47Å; G12-M35 WeakPolarHBondContact O-CE 3.13Å; A17-M35 HydrophobicContact CB-CE 3.96Å; M18-M35 HydrophobicContact CG-CE 4.04Å; M18-M35 HydrophobicContact SD-CE 3.57Å; M18-M35 VanDerWaalsContact SD-CE 3.57Å; M18-M35 HydrophobicContact SD-SD 3.62Å; M18-M35 VanDerWaalsContact SD-SD 3.62Å; V21-M35 HydrophobicContact CG2-CB 4.32Å; V21-M35 HydrophobicContact CG2-CG 4.28Å; V21-M35 HydrophobicContact CG2-SD 4.09Å; M35-V42 HydrophobicContact CE-CB 4.19Å; M35-V42 HydrophobicContact CE-CG1 3.5Å; M35-V42 HydrophobicContact SD-CG1 4.07Å; M35-K76 PolarHBondContact N-O 3.41Å; M35-V77 HydrophobicContact CB-CB 4.5Å; M35-V77 HydrophobicContact CB-CG1 4.21Å; M35-V77 HydrophobicContact CB-CG2 4.18Å; M35-V77 HydrophobicContact CG-CG1 4.39Å; M35-V77 WeakPolarHBondContact O-CA 3.37Å; M35-V77 HydrophobicContact SD-CG1 4.42Å; M35-V77 HydrophobicContact SD-CG2 4.4Å; M35-V78 PolarHBondContact O-N 2.76Å
36L96.8Very high94.1Very high2 Ų237.4 Ų37.41%0.0121%0.213CC..EExtended strand (participates in β ladder)trans-108.2114.4175.3-61.1179.5000108.9I9 V10 V11 G12 L34 V78 V82 I92 T94 F100I9-L36 HydrophobicContact CG2-CD1 3.96Å; I9-L36 HydrophobicContact CG2-CG 4.13Å; V10-L36 PolarHBondContact O-N 3.27Å; V11-L36 WeakPolarHBondContact CA-O 3.24Å; V11-L36 HydrophobicContact CG2-CB 4.43Å; V11-L36 HydrophobicContact CG2-CD1 4.47Å; G12-L36 PolarHBondContact N-O 2.93Å; L34-L36 HydrophobicContact CD1-CD2 4.26Å; L34-L36 HydrophobicContact CD2-CD2 4.03Å; L34-L36 HydrophobicContact CD2-CG 4.44Å; L34-L36 HydrophobicContact CG-CD2 4.05Å; L34-L36 HydrophobicContact CG-CG 4.35Å; L36-V78 HydrophobicContact CD2-CB 3.8Å; L36-V78 HydrophobicContact CD2-CG1 4.23Å; L36-V82 HydrophobicContact CB-CG2 3.83Å; L36-V82 HydrophobicContact CD1-CG2 3.63Å; L36-V82 HydrophobicContact CG-CG2 4.37Å; L36-I92 HydrophobicContact CD1-CB 4.45Å; L36-I92 HydrophobicContact CD1-CG2 3.82Å; L36-T94 HydrophobicContact CD1-CG2 4.33Å; L36-T94 HydrophobicContact CD2-CG2 4.43Å; L36-F100 HydrophobicContact CD1-CD2 4.08Å; L36-F100 HydrophobicContact CD2-CD2 4.18Å; L36-F100 HydrophobicContact CD2-CE2 4.01Å; L36-F100 HydrophobicContact CD2-CZ 4.29Å
37T94.7Very high93.6Very high4 Ų435.6 Ų35.63%0.02521%0.205CC..EExtended strand (participates in β ladder)trans-126.2145.6-178.4175.10000110.7G13 S39 V65 V77 V78 S79 S80G13-T37 WeakPolarHBondContact CA-OG1 3.34Å; T37-S39 VanDerWaalsContact CG2-O 3.25Å; T37-S39 WeakPolarHBondContact CG2-O 3.47Å; T37-S39 PolarHBondContact O-N 2.85Å; T37-S39 PolarHBondContact OG1-N 3.32Å; T37-V65 HydrophobicContact CG2-CG1 3.95Å; T37-V77 HydrophobicContact CG2-CG1 3.82Å; T37-V78 PolarHBondContact N-O 2.94Å; T37-V78 VanDerWaalsContact N-O 3.09Å; T37-S79 CarbonylContact O-C 3.46Å; T37-S79 VanDerWaalsContact O-CA 3.29Å; T37-S79 WeakPolarHBondContact O-CA 3.31Å; T37-S80 CarbonylContact O-C 3.38Å; T37-S80 PolarHBondContact O-N 3.08Å
38A91.3Very high93.2Very high23 Ų2338 Ų3819%0.1921%0.21CC..SBendtrans-78.2-9.3176.100000113.1Q81 F221A38-Q81 HydrophobicContact CB-CB 4.11Å; A38-Q81 HydrophobicContact CB-CG 4.32Å; A38-F221 HydrophobicContact CB-CB 4.42Å
39S87.2Confident92.8Very high23 Ų2343.9 Ų43.916%0.16124%0.237CC..SBendtrans-117.3164.5-176.4-174.80000112.4T37 V41 S79T37-S39 VanDerWaalsContact CG2-O 3.25Å; T37-S39 WeakPolarHBondContact CG2-O 3.47Å; T37-S39 PolarHBondContact O-N 2.85Å; T37-S39 PolarHBondContact OG1-N 3.32Å; S39-V41 VanDerWaalsContact C-N 3.3Å; S39-V41 PolarHBondContact OG-N 3.39Å; S39-S79 WeakPolarHBondContact O-CB 3.11Å; S39-S79 PolarHBondContact O-OG 2.88Å
40N86.1Confident92.3Very high55 Ų5546.3 Ų46.329%0.29424%0.24SC..SBendtrans-87.3-1.2173.7-64-36.5000112.9V65 S79 S214N40-V65 WeakPolarHBondContact O-CG1 3.44Å; N40-V65 PolarHBondContact O-N 2.86Å; N40-S79 WeakPolarHBondContact OD1-CB 3.39Å; N40-S79 PolarHBondContact OD1-OG 2.73Å; N40-S214 PolarHBondContact ND2-OG 2.94Å
41V88.3Confident91.6Very high32 Ų3240.6 Ų40.619%0.19421%0.21CC..EExtended strand (participates in β ladder)trans-125.1156.3173.5-63.80000110.4S39 E62 M63S39-V41 VanDerWaalsContact C-N 3.3Å; S39-V41 PolarHBondContact OG-N 3.39Å; V41-E62 HydrophobicContact CB-CB 4.4Å; V41-E62 HydrophobicContact CG2-CG 4.41Å; V41-M63 CarbonylContact C-O 3.52Å; V41-M63 VanDerWaalsContact CA-O 3.29Å; V41-M63 WeakPolarHBondContact CA-O 3.47Å
42V91.6Very high90.7Very high0 Ų038.2 Ų38.20%020%0.2CC..EExtended strand (participates in β ladder)trans-120.3155.1171.3-61.30000109.9G13 M18 M35 I44 E62 M63 V65 V68G13-V42 CarbonylContact O-C 3.44Å; G13-V42 VanDerWaalsContact O-CA 3.29Å; G13-V42 WeakPolarHBondContact O-CA 3.47Å; M18-V42 HydrophobicContact CE-CG2 4.26Å; M18-V42 HydrophobicContact CG-CB 3.8Å; M18-V42 HydrophobicContact CG-CG2 3.96Å; M18-V42 HydrophobicContact SD-CB 3.8Å; M18-V42 HydrophobicContact SD-CG1 4.13Å; M18-V42 HydrophobicContact SD-CG2 3.64Å; M35-V42 HydrophobicContact CE-CB 4.19Å; M35-V42 HydrophobicContact CE-CG1 3.5Å; M35-V42 HydrophobicContact SD-CG1 4.07Å; V42-I44 HydrophobicContact CG2-CG2 4.22Å; V42-E62 WeakPolarHBondContact O-CA 3.44Å; V42-M63 HydrophobicContact CG2-CB 3.99Å; V42-M63 PolarHBondContact N-O 3.28Å; V42-M63 PolarHBondContact O-N 2.86Å; V42-V65 HydrophobicContact CG1-CG1 4.11Å; V42-V68 HydrophobicContact CG2-CG2 3.5Å; V42-V68 VanDerWaalsContact CG2-CG2 3.5Å
43K90.9Very high90Very high6 Ų637 Ų373%0.02619%0.193CC..EExtended strand (participates in β ladder)trans-96.3117.8177.1-58.2-60.5-170.8175.80110G13 V15 M18 V60 S61 E62 T128 S223G13-K43 PolarHBondContact O-N 3.17Å; V15-K43 HydrophobicContact CG2-CB 4.15Å; M18-K43 WeakPolarHBondContact CB-O 3.23Å; M18-K43 VanDerWaalsContact CG-O 3.26Å; M18-K43 WeakPolarHBondContact CG-O 3.29Å; K43-V60 HydrophobicContact CB-CG1 3.79Å; K43-V60 HydrophobicContact CD-CG1 4.1Å; K43-V60 HydrophobicContact CG-CG1 4.3Å; K43-S61 WeakPolarHBondContact CA-O 3.29Å; K43-E62 HydrophobicContact CD-CG 3.99Å; K43-E62 VanDerWaalsContact NZ-CG 3.35Å; K43-E62 IonicContact NZ-OE1 3.54Å; K43-E62 PolarHBondContact NZ-OE1 2.76Å; K43-T128 PolarHBondContact NZ-OG1 3.42Å; K43-S223 WeakPolarHBondContact CE-O 3.38Å; K43-S223 VanDerWaalsContact CG-CB 3.42Å
44I91.2Very high89.4Confident25 Ų2537.3 Ų37.313%0.12820%0.195CC..EExtended strand (participates in β ladder)trans-110.8156.8178.758.4152.7000111.3M18 V42 V60 S61 M63M18-I44 HydrophobicContact CB-CG2 4.47Å; M18-I44 HydrophobicContact CE-CG2 3.81Å; M18-I44 HydrophobicContact CG-CG2 4.06Å; V42-I44 HydrophobicContact CG2-CG2 4.22Å; I44-V60 WeakPolarHBondContact O-CA 3.48Å; I44-S61 WeakPolarHBondContact CG1-O 3.49Å; I44-S61 WeakPolarHBondContact CG1-OG 3.42Å; I44-S61 PolarHBondContact N-O 3.32Å; I44-S61 PolarHBondContact O-N 3.3Å; I44-M63 HydrophobicContact CD1-CB 4.32Å; I44-M63 HydrophobicContact CD1-CE 3.75Å; I44-M63 HydrophobicContact CG1-CB 4.25Å; I44-M63 HydrophobicContact CG2-CB 4.12Å; I44-M63 HydrophobicContact CG2-CE 4.42Å; I44-M63 HydrophobicContact CG2-SD 4.37Å
45V91.1Very high89Confident30 Ų3036.9 Ų36.918%0.18219%0.193CC..EExtended strand (participates in β ladder)trans-80.4131.6170174.60000108.6V15 W48 F58 R366V15-V45 HydrophobicContact CG1-CG2 3.95Å; V45-W48 HydrophobicContact CG1-CB 3.96Å; V45-W48 HydrophobicContact CG1-CG 4.33Å; V45-F58 HydrophobicContact CB-CD2 4.38Å; V45-F58 HydrophobicContact CG1-CB 3.66Å; V45-F58 HydrophobicContact CG1-CD1 4.39Å; V45-F58 HydrophobicContact CG1-CD2 3.82Å; V45-F58 HydrophobicContact CG1-CG 3.72Å; V45-F58 HydrophobicContact CG2-CD2 4.03Å; V45-F58 HydrophobicContact CG2-CE2 4Å; V45-R366 HydrophobicContact CG2-CG 4Å
46S89.2Confident88.7Confident23 Ų2338.2 Ų38.216%0.16120%0.199CC..EExtended strand (participates in β ladder)trans-138.1159.7178.850.80000110.4W48 D59 S61S46-W48 PolarHBondContact O-N 3.4Å; S46-W48 VanDerWaalsContact O-N 3.1Å; S46-D59 PolarHBondContact N-O 3.45Å; S46-D59 PolarHBondContact O-N 3.33Å; S46-D59 VanDerWaalsContact O-O 3.12Å; S46-D59 PolarHBondContact OG-O 3.44Å; S46-D59 VanDerWaalsContact OG-O 3.12Å; S46-S61 VanDerWaalsContact CB-OG 3.29Å; S46-S61 WeakPolarHBondContact CB-OG 3.25Å; S46-S61 WeakPolarHBondContact OG-CB 3.45Å; S46-S61 PolarHBondContact OG-OG 2.78Å
47N87.6Confident88.4Confident100 Ų10039.8 Ų39.854%0.53521%0.21SC..EExtended strand (participates in β ladder)trans50.536.8-177.3-57.5-36.3000113.1Q49 D59N47-Q49 PolarHBondContact O-N 3.15Å; N47-D59 HydrophobicContact CB-CB 4.42Å; N47-D59 PolarHBondContact ND2-OD2 3.25Å
48W90.5Very high88.2Confident115 Ų11539.7 Ų39.744%0.43621%0.209SC..EExtended strand (participates in β ladder)trans-67.5131.2-178.2-178.789.9000111V45 S46 K50 E56 S57 F58V45-W48 HydrophobicContact CG1-CB 3.96Å; V45-W48 HydrophobicContact CG1-CG 4.33Å; S46-W48 PolarHBondContact O-N 3.4Å; S46-W48 VanDerWaalsContact O-N 3.1Å; W48-K50 HydrophobicContact CH2-CB 3.9Å; W48-K50 HydrophobicContact CZ2-CB 4.36Å; W48-K50 HydrophobicContact CZ3-CB 4.39Å; W48-E56 HydrophobicContact CZ2-CG 4.23Å; W48-E56 VanDerWaalsContact NE1-CD 3.29Å; W48-E56 PolarHBondContact NE1-OE2 3.5Å; W48-S57 CarbonylContact C-O 3.53Å; W48-S57 WeakPolarHBondContact CA-O 3.43Å; W48-F58 HydrophobicContact CB-CB 4.21Å
49Q88.2Confident88.1Confident129 Ų12939.4 Ų39.460%0.60321%0.205SC*.EExtended strand (participates in β ladder)trans-139.3138.7179.2-65.4-177.7-27.400109.5N47 E56 S57N47-Q49 PolarHBondContact O-N 3.15Å; Q49-E56 WeakPolarHBondContact O-CA 3.22Å; Q49-S57 PolarHBondContact N-O 2.87Å; Q49-S57 PolarHBondContact O-N 3.39Å
50K86.1Confident88.1Confident130 Ų13039.3 Ų39.357%0.56520%0.203SC*.EExtended strand (participates in β ladder)trans-87.6118.2171-174166.5-178.2172.20108W48 G52 A53W48-K50 HydrophobicContact CH2-CB 3.9Å; W48-K50 HydrophobicContact CZ2-CB 4.36Å; W48-K50 HydrophobicContact CZ3-CB 4.39Å; K50-G52 WeakPolarHBondContact CE-O 3.17Å; K50-G52 WeakPolarHBondContact CG-O 3.4Å; K50-A53 VanDerWaalsContact CE-C 3.45Å; K50-A53 WeakPolarHBondContact CE-O 3.39Å; K50-A53 PolarHBondContact NZ-O 2.94Å
51V83Confident88.2Confident36 Ų3637.5 Ų37.522%0.21820%0.195CC..  trans-100.4-21.4-174.5-174.60000111.6L55 I406 E454V51-L55 HydrophobicContact CB-CD2 3.91Å; V51-L55 HydrophobicContact CB-CG 4.08Å; V51-L55 HydrophobicContact CG1-CD2 3.86Å; V51-L55 PolarHBondContact N-O 3.45Å; V51-I406 HydrophobicContact CG1-CD1 4.4Å; V51-E454 HydrophobicContact CG1-CB 4.23Å; V51-E454 HydrophobicContact CG1-CG 3.96Å
52G79.6Confident88.2Confident4 Ų437.3 Ų37.34%0.04119%0.191CC..SBendtrans-155.3-156.2167.200000110.6K50 I54 L55 E458K50-G52 WeakPolarHBondContact CE-O 3.17Å; K50-G52 WeakPolarHBondContact CG-O 3.4Å; G52-I54 PolarHBondContact O-N 3.21Å; G52-L55 PolarHBondContact N-O 3.23Å; G52-E458 WeakPolarHBondContact CA-OE2 3.23Å
53A81.2Confident88.1Confident27 Ų2738.8 Ų38.822%0.22320%0.199CC..SBendtrans-60.2-39.6-175.900000113.7K50 E458K50-A53 VanDerWaalsContact CE-C 3.45Å; K50-A53 WeakPolarHBondContact CE-O 3.39Å; K50-A53 PolarHBondContact NZ-O 2.94Å; A53-E458 PolarHBondContact N-OE2 2.88Å
54I86.4Confident88Confident11 Ų1140 Ų406%0.05621%0.208CC..SBendtrans-125.5-27.3178.5-59.6170.2000110.7G52 E56 I389 C390 L393 E458 M462G52-I54 PolarHBondContact O-N 3.21Å; I54-E56 WeakPolarHBondContact O-CG 3.43Å; I54-E56 PolarHBondContact O-N 3.46Å; I54-I389 HydrophobicContact CD1-CB 4.3Å; I54-I389 HydrophobicContact CD1-CD1 4.31Å; I54-I389 HydrophobicContact CD1-CG1 4.33Å; I54-I389 HydrophobicContact CG1-CD1 4.01Å; I54-I389 HydrophobicContact CG1-CG1 4.34Å; I54-C390 HydrophobicContact CG2-CB 4.25Å; I54-L393 HydrophobicContact CD1-CB 4.25Å; I54-E458 WeakPolarHBondContact CA-OE1 3.45Å; I54-E458 WeakPolarHBondContact CB-OE1 3.27Å; I54-E458 PolarHBondContact N-OE1 3.02Å; I54-E458 VanDerWaalsContact N-OE1 3.15Å; I54-E458 PolarHBondContact N-OE2 3.25Å; I54-M462 HydrophobicContact CD1-CE 3.77Å; I54-M462 HydrophobicContact CD1-CG 4.37Å; I54-M462 HydrophobicContact CD1-SD 3.81Å
55L89.9Confident87.9Confident0 Ų039.3 Ų39.30%021%0.205CC..  trans-61.3124.3-178.3-175.470.4000112.1V51 G52 T395 V397 I406 E454 E458V51-L55 HydrophobicContact CB-CD2 3.91Å; V51-L55 HydrophobicContact CB-CG 4.08Å; V51-L55 HydrophobicContact CG1-CD2 3.86Å; V51-L55 PolarHBondContact N-O 3.45Å; G52-L55 PolarHBondContact N-O 3.23Å; L55-T395 HydrophobicContact CB-CG2 4.32Å; L55-T395 HydrophobicContact CD1-CG2 4.29Å; L55-V397 HydrophobicContact CD1-CG2 3.51Å; L55-V397 HydrophobicContact CD2-CG2 4.11Å; L55-V397 HydrophobicContact CG-CG2 3.8Å; L55-I406 HydrophobicContact CD1-CG2 4.04Å; L55-I406 HydrophobicContact CD2-CD1 3.85Å; L55-I406 HydrophobicContact CD2-CG1 4.45Å; L55-I406 HydrophobicContact CD2-CG2 3.6Å; L55-E454 HydrophobicContact CD2-CB 3.98Å; L55-E454 HydrophobicContact CD2-CG 4.06Å; L55-E458 WeakPolarHBondContact CB-OE1 3.5Å; L55-E458 WeakPolarHBondContact CB-OE2 3.18Å; L55-E458 PolarHBondContact N-OE1 2.92Å; L55-E458 PolarHBondContact N-OE2 2.89Å
56E91.3Very high87.8Confident28 Ų2845 Ų4513%0.13123%0.227CC..EExtended strand (participates in β ladder)trans-117.5140.2179.1-48-175.9173.900110.4W48 Q49 I54 F58 R366 V397W48-E56 HydrophobicContact CZ2-CG 4.23Å; W48-E56 VanDerWaalsContact NE1-CD 3.29Å; W48-E56 PolarHBondContact NE1-OE2 3.5Å; Q49-E56 WeakPolarHBondContact O-CA 3.22Å; I54-E56 WeakPolarHBondContact O-CG 3.43Å; I54-E56 PolarHBondContact O-N 3.46Å; E56-F58 HydrophobicContact CB-CD1 4.42Å; E56-R366 IonicContact OE1-CZ 2.74Å; E56-R366 IonicContact OE1-NH1 2.66Å; E56-R366 PolarHBondContact OE1-NH1 3.23Å; E56-R366 VanDerWaalsContact OE2-CD 3.3Å; E56-R366 WeakPolarHBondContact OE2-CD 3.26Å; E56-R366 IonicContact OE2-CZ 3.09Å; E56-R366 VanDerWaalsContact OE2-CZ 3.26Å; E56-R366 IonicContact OE2-NE 2.69Å; E56-R366 PolarHBondContact OE2-NE 2.92Å; E56-R366 IonicContact OE2-NH1 2.62Å; E56-R366 PolarHBondContact OE2-NH1 3.22Å; E56-V397 WeakPolarHBondContact O-CG2 3.37Å
57S90.3Very high87.9Confident34 Ų3446.1 Ų46.124%0.23824%0.236CC..EExtended strand (participates in β ladder)trans-117.5137.1165.8-173.80000109.1W48 Q49W48-S57 CarbonylContact C-O 3.53Å; W48-S57 WeakPolarHBondContact CA-O 3.43Å; Q49-S57 PolarHBondContact N-O 2.87Å; Q49-S57 PolarHBondContact O-N 3.39Å
58F91.4Very high88Confident3 Ų341.4 Ų41.41%0.01321%0.21CC..EExtended strand (participates in β ladder)trans-160.8156.6177.959.7-95.1000111.1V45 W48 E56 V60 P227 W362 T363 R366V45-F58 HydrophobicContact CB-CD2 4.38Å; V45-F58 HydrophobicContact CG1-CB 3.66Å; V45-F58 HydrophobicContact CG1-CD1 4.39Å; V45-F58 HydrophobicContact CG1-CD2 3.82Å; V45-F58 HydrophobicContact CG1-CG 3.72Å; V45-F58 HydrophobicContact CG2-CD2 4.03Å; V45-F58 HydrophobicContact CG2-CE2 4Å; W48-F58 HydrophobicContact CB-CB 4.21Å; E56-F58 HydrophobicContact CB-CD1 4.42Å; F58-V60 HydrophobicContact CD2-CG2 4.22Å; F58-V60 HydrophobicContact CE2-CG2 3.93Å; F58-P227 VanDerWaalsContact O-CG 3.22Å; F58-P227 WeakPolarHBondContact O-CG 3.24Å; F58-W362 AromaticContact CE2-CD1 3.91Å; F58-W362 AromaticContact CZ-CD1 3.72Å; F58-T363 HydrophobicContact CE1-CG2 4.04Å; F58-T363 HydrophobicContact CZ-CG2 4.36Å; F58-R366 HydrophobicContact CE1-CB 4.43Å; F58-R366 HydrophobicContact CZ-CB 4.08Å
59D88.5Confident88Confident17 Ų1738.5 Ų38.59%0.09121%0.206CC..EExtended strand (participates in β ladder)trans-94153.8170.6-59.8-17.8000109.6S46 N47 K202S46-D59 PolarHBondContact N-O 3.45Å; S46-D59 PolarHBondContact O-N 3.33Å; S46-D59 VanDerWaalsContact O-O 3.12Å; S46-D59 PolarHBondContact OG-O 3.44Å; S46-D59 VanDerWaalsContact OG-O 3.12Å; N47-D59 HydrophobicContact CB-CB 4.42Å; N47-D59 PolarHBondContact ND2-OD2 3.25Å; D59-K202 IonicContact OD1-NZ 2.88Å; D59-K202 IonicContact OD2-NZ 2.94Å; D59-K202 PolarHBondContact OD2-NZ 3.5Å
60V88.5Confident88.1Confident21 Ų2139 Ų3913%0.12721%0.212CC..EExtended strand (participates in β ladder)trans-105.5125.9170176.40000108.4V15 K43 I44 F58 L225V15-V60 HydrophobicContact CG2-CG1 3.95Å; V15-V60 HydrophobicContact CG2-CG2 3.77Å; K43-V60 HydrophobicContact CB-CG1 3.79Å; K43-V60 HydrophobicContact CD-CG1 4.1Å; K43-V60 HydrophobicContact CG-CG1 4.3Å; I44-V60 WeakPolarHBondContact O-CA 3.48Å; F58-V60 HydrophobicContact CD2-CG2 4.22Å; F58-V60 HydrophobicContact CE2-CG2 3.93Å; V60-L225 WeakPolarHBondContact CB-O 3.28Å
61S87.8Confident88.3Confident17 Ų1738.1 Ų38.112%0.11921%0.21CC..EExtended strand (participates in β ladder)trans-123.6162.5178.151.80000111.7K43 I44 S46K43-S61 WeakPolarHBondContact CA-O 3.29Å; I44-S61 WeakPolarHBondContact CG1-O 3.49Å; I44-S61 WeakPolarHBondContact CG1-OG 3.42Å; I44-S61 PolarHBondContact N-O 3.32Å; I44-S61 PolarHBondContact O-N 3.3Å; S46-S61 VanDerWaalsContact CB-OG 3.29Å; S46-S61 WeakPolarHBondContact CB-OG 3.25Å; S46-S61 WeakPolarHBondContact OG-CB 3.45Å; S46-S61 PolarHBondContact OG-OG 2.78Å
62E88.4Confident88.8Confident27 Ų2738.1 Ų38.113%0.12621%0.207CC..EExtended strand (participates in β ladder)trans-94.5135.6177.2-68.2-173.716000110.8V41 V42 K43 T128 T205V41-E62 HydrophobicContact CB-CB 4.4Å; V41-E62 HydrophobicContact CG2-CG 4.41Å; V42-E62 WeakPolarHBondContact O-CA 3.44Å; K43-E62 HydrophobicContact CD-CG 3.99Å; K43-E62 VanDerWaalsContact NZ-CG 3.35Å; K43-E62 IonicContact NZ-OE1 3.54Å; K43-E62 PolarHBondContact NZ-OE1 2.76Å; E62-T128 PolarHBondContact OE1-OG1 2.87Å; E62-T128 VanDerWaalsContact OE1-OG1 3.12Å; E62-T205 WeakPolarHBondContact OE2-CG2 3.47Å
63M88.7Confident89.4Confident32 Ų3244 Ų4416%0.15825%0.247CC..EExtended strand (participates in β ladder)trans-123.3140.6171.4179.9-174.7-7800108.9V41 V42 I44 V68 Q71V41-M63 CarbonylContact C-O 3.52Å; V41-M63 VanDerWaalsContact CA-O 3.29Å; V41-M63 WeakPolarHBondContact CA-O 3.47Å; V42-M63 HydrophobicContact CG2-CB 3.99Å; V42-M63 PolarHBondContact N-O 3.28Å; V42-M63 PolarHBondContact O-N 2.86Å; I44-M63 HydrophobicContact CD1-CB 4.32Å; I44-M63 HydrophobicContact CD1-CE 3.75Å; I44-M63 HydrophobicContact CG1-CB 4.25Å; I44-M63 HydrophobicContact CG2-CB 4.12Å; I44-M63 HydrophobicContact CG2-CE 4.42Å; I44-M63 HydrophobicContact CG2-SD 4.37Å; M63-V68 HydrophobicContact CG-CG2 4.31Å; M63-V68 HydrophobicContact SD-CG2 3.71Å; M63-Q71 VanDerWaalsContact CE-OE1 3.31Å
64S90.1Very high90.1Very high32 Ų3244 Ų4422%0.22424%0.244CC..EExtended strand (participates in β ladder)trans-66144.9173.386.80000110.6F66 S67 V68S64-F66 PolarHBondContact O-N 2.79Å; S64-F66 VanDerWaalsContact O-N 3.14Å; S64-S67 WeakPolarHBondContact O-CB 3.43Å; S64-S67 PolarHBondContact O-N 2.6Å; S64-S67 PolarHBondContact OG-N 2.83Å; S64-S67 PolarHBondContact OG-OG 3Å; S64-V68 PolarHBondContact O-N 2.92Å
65V88.6Confident90.7Very high10 Ų1043.5 Ų43.56%0.06124%0.241CC..Hα-helixtrans-58.5-26.8176.4-67.60000113.5T37 N40 V42 V77T37-V65 HydrophobicContact CG2-CG1 3.95Å; N40-V65 WeakPolarHBondContact O-CG1 3.44Å; N40-V65 PolarHBondContact O-N 2.86Å; V42-V65 HydrophobicContact CG1-CG1 4.11Å; V65-V77 HydrophobicContact CB-CB 4.05Å; V65-V77 HydrophobicContact CB-CG1 3.7Å; V65-V77 HydrophobicContact CG1-CB 4.48Å; V65-V77 HydrophobicContact CG1-CG1 3.59Å
66F88.6Confident91Very high148 Ų14850.2 Ų50.265%0.64927%0.271SS*.Hα-helixtrans-67.2-44.5175.2-58.9-70000111.2S64 V68 T69 D70S64-F66 PolarHBondContact O-N 2.79Å; S64-F66 VanDerWaalsContact O-N 3.14Å; F66-V68 VanDerWaalsContact C-N 3.25Å; F66-V68 PolarHBondContact O-N 3.43Å; F66-T69 PolarHBondContact O-N 3.41Å; F66-T69 VanDerWaalsContact O-N 3.07Å; F66-D70 PolarHBondContact O-N 2.84Å; F66-D70 VanDerWaalsContact O-N 3.09Å
67S91.1Very high91.2Very high48 Ų4850 Ų5034%0.33627%0.271SS..Hα-helixtrans-62.9-30.4180-54.30000113S64 T69 D70 Q71S64-S67 WeakPolarHBondContact O-CB 3.43Å; S64-S67 PolarHBondContact O-N 2.6Å; S64-S67 PolarHBondContact OG-N 2.83Å; S64-S67 PolarHBondContact OG-OG 3Å; S67-T69 VanDerWaalsContact C-N 3.35Å; S67-D70 PolarHBondContact O-N 3.12Å; S67-Q71 WeakPolarHBondContact O-CB 3.23Å; S67-Q71 PolarHBondContact O-N 2.83Å
68V90.3Very high91.4Very high0 Ų050 Ų500%027%0.27CS..Hα-helixtrans-62.3-44.4173.8-179.90000110.9M18 V42 M63 S64 F66 D70 Q71 F72 V75 V77M18-V68 HydrophobicContact CE-CG1 4.11Å; M18-V68 HydrophobicContact CE-CG2 4.09Å; M18-V68 HydrophobicContact SD-CG1 4.49Å; M18-V68 HydrophobicContact SD-CG2 4.3Å; V42-V68 HydrophobicContact CG2-CG2 3.5Å; V42-V68 VanDerWaalsContact CG2-CG2 3.5Å; M63-V68 HydrophobicContact CG-CG2 4.31Å; M63-V68 HydrophobicContact SD-CG2 3.71Å; S64-V68 PolarHBondContact O-N 2.92Å; F66-V68 VanDerWaalsContact C-N 3.25Å; F66-V68 PolarHBondContact O-N 3.43Å; V68-D70 VanDerWaalsContact C-N 3.33Å; V68-Q71 PolarHBondContact O-N 2.87Å; V68-F72 HydrophobicContact CG1-CD2 4.25Å; V68-F72 PolarHBondContact O-N 3.32Å; V68-V75 HydrophobicContact CG1-CG1 4.03Å; V68-V77 HydrophobicContact CB-CG2 3.8Å; V68-V77 HydrophobicContact CG1-CG2 3.67Å; V68-V77 HydrophobicContact CG2-CG2 4.47Å
69T89.4Confident91.4Very high55 Ų5552 Ų5234%0.33728%0.284SS..Hα-helixtrans-69.6-34.1-179.7-55.50000111.2F66 S67 Q71 F72F66-T69 PolarHBondContact O-N 3.41Å; F66-T69 VanDerWaalsContact O-N 3.07Å; S67-T69 VanDerWaalsContact C-N 3.35Å; T69-Q71 VanDerWaalsContact C-N 3.33Å; T69-F72 CarbonylContact O-C 3.56Å
70D91Very high91.7Very high140 Ų14051.6 Ų51.675%0.74928%0.282SS*.Hα-helixtrans-67.2-35.2174-67-24.3000112F66 S67 V68F66-D70 PolarHBondContact O-N 2.84Å; F66-D70 VanDerWaalsContact O-N 3.09Å; S67-D70 PolarHBondContact O-N 3.12Å; V68-D70 VanDerWaalsContact C-N 3.33Å
71Q91.3Very high92Very high110 Ų11052.9 Ų52.951%0.51429%0.287SS..Hα-helixtrans-77.7-36.3-179.9-175173.5-13.600112.9M63 S67 V68 T69M63-Q71 VanDerWaalsContact CE-OE1 3.31Å; S67-Q71 WeakPolarHBondContact O-CB 3.23Å; S67-Q71 PolarHBondContact O-N 2.83Å; V68-Q71 PolarHBondContact O-N 2.87Å; T69-Q71 VanDerWaalsContact C-N 3.33Å
72F92.7Very high92.4Very high36 Ų3652.6 Ų52.616%0.15828%0.284CS..  trans-124.5103.2-176.8-57.3-75.2000111.1E22 A25 V68 T69 N74 V75E22-F72 HydrophobicContact CG-CE2 4.22Å; E22-F72 HydrophobicContact CG-CZ 3.86Å; A25-F72 HydrophobicContact CB-CB 4.26Å; A25-F72 HydrophobicContact CB-CD1 3.6Å; A25-F72 HydrophobicContact CB-CE1 4.18Å; A25-F72 HydrophobicContact CB-CG 4.06Å; V68-F72 HydrophobicContact CG1-CD2 4.25Å; V68-F72 PolarHBondContact O-N 3.32Å; T69-F72 CarbonylContact O-C 3.56Å; F72-N74 PolarHBondContact O-N 2.87Å; F72-N74 VanDerWaalsContact O-N 3.12Å; F72-V75 HydrophobicContact CB-CB 3.77Å; F72-V75 HydrophobicContact CB-CG2 3.45Å; F72-V75 VanDerWaalsContact CB-CG2 3.45Å; F72-V75 HydrophobicContact CG-CG2 4.17Å; F72-V75 PolarHBondContact O-N 2.78Å
73S92.9Very high92.8Very high127 Ų12753.9 Ų53.989%0.88829%0.294SS*.THydrogen-bonded Turntrans-63.6-22.1-173.556.10000115.1
74N96.1Very high93.2Very high27 Ų2755.4 Ų55.414%0.14430%0.301CS..THydrogen-bonded Turntrans-96.52177.466.5-31.7000113.6C28 P29 E31 I33 F72C28-N74 PolarHBondContact O-ND2 2.83Å; C28-N74 VanDerWaalsContact O-ND2 3.09Å; P29-N74 PolarHBondContact O-ND2 3Å; E31-N74 WeakPolarHBondContact O-CB 3.42Å; E31-N74 PolarHBondContact O-ND2 2.88Å; I33-N74 PolarHBondContact N-O 2.76Å; F72-N74 PolarHBondContact O-N 2.87Å; F72-N74 VanDerWaalsContact O-N 3.12Å
75V97.5Very high93.6Very high1 Ų154 Ų541%0.00629%0.29CS..EExtended strand (participates in β ladder)trans-104.5130.9178.1-179.20000109.7V21 A25 I33 V68 F72 V77V21-V75 HydrophobicContact CG1-CB 4.44Å; V21-V75 HydrophobicContact CG1-CG1 3.76Å; V21-V75 HydrophobicContact CG1-CG2 3.76Å; A25-V75 HydrophobicContact CB-CG2 3.89Å; I33-V75 HydrophobicContact CB-CG2 4.07Å; I33-V75 HydrophobicContact CD1-CG2 4.05Å; I33-V75 HydrophobicContact CG2-CG2 4.23Å; I33-V75 WeakPolarHBondContact O-CA 3.42Å; V68-V75 HydrophobicContact CG1-CG1 4.03Å; F72-V75 HydrophobicContact CB-CB 3.77Å; F72-V75 HydrophobicContact CB-CG2 3.45Å; F72-V75 VanDerWaalsContact CB-CG2 3.45Å; F72-V75 HydrophobicContact CG-CG2 4.17Å; F72-V75 PolarHBondContact O-N 2.78Å; V75-V77 HydrophobicContact CG1-CG2 4.24Å
76K96Very high94Very high142 Ų14254.7 Ų54.762%0.61729%0.294SS*.EExtended strand (participates in β ladder)trans-113.8141.5165.4-66.6-177.7-178.1176.80109.3I33 L34 M35I33-K76 PolarHBondContact O-N 3.08Å; L34-K76 CarbonylContact C-O 3.44Å; L34-K76 WeakPolarHBondContact CA-O 3.23Å; L34-K76 HydrophobicContact CD1-CB 4.17Å; M35-K76 PolarHBondContact N-O 3.41Å
77V95.8Very high94.4Very high23 Ų2348.4 Ų48.414%0.13927%0.268CS..EExtended strand (participates in β ladder)trans-116.5131.6175.3-168.60000109.9M35 T37 V65 V68 V75M35-V77 HydrophobicContact CB-CB 4.5Å; M35-V77 HydrophobicContact CB-CG1 4.21Å; M35-V77 HydrophobicContact CB-CG2 4.18Å; M35-V77 HydrophobicContact CG-CG1 4.39Å; M35-V77 WeakPolarHBondContact O-CA 3.37Å; M35-V77 HydrophobicContact SD-CG1 4.42Å; M35-V77 HydrophobicContact SD-CG2 4.4Å; T37-V77 HydrophobicContact CG2-CG1 3.82Å; V65-V77 HydrophobicContact CB-CB 4.05Å; V65-V77 HydrophobicContact CB-CG1 3.7Å; V65-V77 HydrophobicContact CG1-CB 4.48Å; V65-V77 HydrophobicContact CG1-CG1 3.59Å; V68-V77 HydrophobicContact CB-CG2 3.8Å; V68-V77 HydrophobicContact CG1-CG2 3.67Å; V68-V77 HydrophobicContact CG2-CG2 4.47Å; V75-V77 HydrophobicContact CG1-CG2 4.24Å
78V94.4Very high94.7Very high35 Ų3551 Ų5121%0.21228%0.284CS..EExtended strand (participates in β ladder)trans-119.9117.5173.9174.40000108.6L34 M35 L36 T37 S80 F100L34-V78 HydrophobicContact CD1-CB 4.4Å; L34-V78 HydrophobicContact CD1-CG2 3.75Å; M35-V78 PolarHBondContact O-N 2.76Å; L36-V78 HydrophobicContact CD2-CB 3.8Å; L36-V78 HydrophobicContact CD2-CG1 4.23Å; T37-V78 PolarHBondContact N-O 2.94Å; T37-V78 VanDerWaalsContact N-O 3.09Å; V78-S80 VanDerWaalsContact C-N 3.34Å; V78-S80 PolarHBondContact O-N 2.92Å; V78-S80 VanDerWaalsContact O-N 3.08Å; V78-F100 HydrophobicContact CG1-CZ 4.35Å; V78-F100 HydrophobicContact CG2-CZ 4.5Å
79S93Very high95Very high43 Ų4357.1 Ų57.130%0.30131%0.311SS..EExtended strand (participates in β ladder)trans-80.980.1174-66.10000110.4T37 S39 N40T37-S79 CarbonylContact O-C 3.46Å; T37-S79 VanDerWaalsContact O-CA 3.29Å; T37-S79 WeakPolarHBondContact O-CA 3.31Å; S39-S79 WeakPolarHBondContact O-CB 3.11Å; S39-S79 PolarHBondContact O-OG 2.88Å; N40-S79 WeakPolarHBondContact OD1-CB 3.39Å; N40-S79 PolarHBondContact OD1-OG 2.73Å
80S93.7Very high95.4Very high9 Ų957.6 Ų57.66%0.06331%0.308CS..  trans-150.3130.2175.8-160.80000110T37 V78 V82 T94 D96T37-S80 CarbonylContact O-C 3.38Å; T37-S80 PolarHBondContact O-N 3.08Å; V78-S80 VanDerWaalsContact C-N 3.34Å; V78-S80 PolarHBondContact O-N 2.92Å; V78-S80 VanDerWaalsContact O-N 3.08Å; S80-V82 PolarHBondContact O-N 3.48Å; S80-T94 WeakPolarHBondContact OG-CB 3.37Å; S80-D96 PolarHBondContact OG-OD1 3.34Å; S80-D96 PolarHBondContact OG-OD2 3.49Å
81Q94.8Very high95.7Very high48 Ų4853 Ų5322%0.22428%0.282CS..  trans-66.3129-179.2-177.7-174.6-1400110.4A38 V83 T94 I95A38-Q81 HydrophobicContact CB-CB 4.11Å; A38-Q81 HydrophobicContact CB-CG 4.32Å; Q81-V83 HydrophobicContact CG-CG1 4.48Å; Q81-T94 CarbonylContact O-C 3.51Å; Q81-T94 WeakPolarHBondContact O-CA 3.36Å; Q81-T94 WeakPolarHBondContact O-CB 3.21Å; Q81-I95 HydrophobicContact CB-CB 4.43Å; Q81-I95 HydrophobicContact CB-CG2 4.12Å; Q81-I95 PolarHBondContact O-N 3.04Å
82V96.7Very high96Very high11 Ų1147.9 Ų47.97%0.06726%0.258CS..EExtended strand (participates in β ladder)trans-72.6130.2169.8176.20000109.8V11 L36 S80 I92 T94 F311V11-V82 HydrophobicContact CG1-CB 4.02Å; V11-V82 HydrophobicContact CG1-CG2 3.68Å; V11-V82 HydrophobicContact CG2-CG2 4.11Å; L36-V82 HydrophobicContact CB-CG2 3.83Å; L36-V82 HydrophobicContact CD1-CG2 3.63Å; L36-V82 HydrophobicContact CG-CG2 4.37Å; S80-V82 PolarHBondContact O-N 3.48Å; V82-I92 HydrophobicContact CB-CG2 4.15Å; V82-I92 HydrophobicContact CG1-CG2 3.35Å; V82-I92 HydrophobicContact CG2-CG2 3.66Å; V82-T94 HydrophobicContact CG2-CG2 4.22Å; V82-F311 HydrophobicContact CB-CE1 4.49Å; V82-F311 HydrophobicContact CG1-CE1 3.7Å; V82-F311 HydrophobicContact CG1-CZ 4.35Å
83V96.3Very high96.2Very high55 Ų5550.1 Ų50.133%0.33327%0.268SS..EExtended strand (participates in β ladder)trans-121.2-11.7-177.6-63.30000113.3Q81 K93 I95 T310Q81-V83 HydrophobicContact CG-CG1 4.48Å; V83-K93 WeakPolarHBondContact CG2-O 3.27Å; V83-K93 PolarHBondContact N-O 2.94Å; V83-I95 HydrophobicContact CG1-CB 3.67Å; V83-I95 HydrophobicContact CG1-CD1 4.39Å; V83-I95 HydrophobicContact CG1-CG1 4.06Å; V83-T310 WeakPolarHBondContact O-CG2 3.28Å
84H97Very high96.4Very high64 Ų6444.1 Ų44.130%0.29623%0.226SC..EExtended strand (participates in β ladder)trans-157.8141-179.817580.5000111.4K93 E315H84-K93 HydrophobicContact CB-CB 4.21Å; H84-K93 PolarHBondContact N-O 2.92Å; H84-K93 PolarHBondContact O-N 2.95Å; H84-E315 VanDerWaalsContact CE1-CD 3.46Å; H84-E315 IonicContact CE1-OE1 3.28Å; H84-E315 PolarHBondContact CE1-OE1 3.45Å; H84-E315 IonicContact CE1-OE2 3.97Å; H84-E315 PolarHBondContact CE1-OE2 2.81Å; H84-E315 IonicContact ND1-OE1 3.47Å; H84-E315 PolarHBondContact ND1-OE1 2.69Å; H84-E315 IonicContact NE2-OE1 2.86Å; H84-E315 IonicContact NE2-OE2 3.4Å
85L98.3Very high96.3Very high1 Ų148.1 Ų48.11%0.00525%0.246CC..EExtended strand (participates in β ladder)trans-118130.6170.1169.663.2000108I92 Y102 L105 F311 N316 F318L85-I92 HydrophobicContact CD1-CG1 3.87Å; L85-Y102 HydrophobicContact CD1-CE1 3.77Å; L85-Y102 WeakPolarHBondContact CD1-OH 3.22Å; L85-L105 HydrophobicContact CD1-CD2 3.64Å; L85-L105 HydrophobicContact CD2-CD2 4.1Å; L85-F311 HydrophobicContact CB-CD1 3.93Å; L85-F311 HydrophobicContact CD2-CB 4.38Å; L85-F311 HydrophobicContact CD2-CD1 4.29Å; L85-N316 PolarHBondContact O-ND2 3.25Å; L85-N316 PolarHBondContact O-OD1 3.23Å; L85-F318 HydrophobicContact CD2-CE2 3.84Å; L85-F318 HydrophobicContact CD2-CZ 3.69Å
86N97.6Very high96.1Very high26 Ų2652 Ų5214%0.13927%0.267CS..EExtended strand (participates in β ladder)trans-115.186.3167.6-168.8-61.8000108.1P88 K89 K90 E91N86-P88 WeakPolarHBondContact OD1-CD 3.5Å; N86-K89 HydrophobicContact CB-CB 4.48Å; N86-K89 PolarHBondContact O-N 2.88Å; N86-K89 WeakPolarHBondContact OD1-CB 3.31Å; N86-K89 VanDerWaalsContact OD1-CG 3.32Å; N86-K89 WeakPolarHBondContact OD1-CG 2.92Å; N86-K89 PolarHBondContact OD1-N 3.14Å; N86-K89 VanDerWaalsContact OD1-N 3.13Å; N86-K90 PolarHBondContact O-N 2.81Å; N86-E91 HydrophobicContact CB-CB 4.34Å; N86-E91 PolarHBondContact N-O 3.42Å; N86-E91 PolarHBondContact O-N 3.46Å
87S97.7Very high96Very high15 Ų1546.4 Ų46.411%0.10525%0.25CC..G310 helixtrans-62.6-36.1-175.860.50000114.5K89 K90 N316S87-K89 VanDerWaalsContact C-N 3.26Å; S87-K89 PolarHBondContact O-N 2.79Å; S87-K90 PolarHBondContact O-N 2.73Å; S87-N316 VanDerWaalsContact CB-OD1 3.23Å; S87-N316 WeakPolarHBondContact CB-OD1 3.39Å; S87-N316 PolarHBondContact N-OD1 2.72Å; S87-N316 PolarHBondContact OG-OD1 2.84Å
88P96.3Very high96Very high103 Ų10349.4 Ų49.467%0.66926%0.262SS*.G310 helixtrans-62.2-32176-25.236.6000113.7N86N86-P88 WeakPolarHBondContact OD1-CD 3.5Å
89K96.7Very high96.2Very high129 Ų12948.6 Ų48.656%0.56126%0.257SS*.G310 helixtrans-91.3-6.2175.5-66.8-179.9179.9176.70113.5N86 S87 E91N86-K89 HydrophobicContact CB-CB 4.48Å; N86-K89 PolarHBondContact O-N 2.88Å; N86-K89 WeakPolarHBondContact OD1-CB 3.31Å; N86-K89 VanDerWaalsContact OD1-CG 3.32Å; N86-K89 WeakPolarHBondContact OD1-CG 2.92Å; N86-K89 PolarHBondContact OD1-N 3.14Å; N86-K89 VanDerWaalsContact OD1-N 3.13Å; S87-K89 VanDerWaalsContact C-N 3.26Å; S87-K89 PolarHBondContact O-N 2.79Å; K89-E91 VanDerWaalsContact C-N 3.28Å; K89-E91 HydrophobicContact CB-CB 4.25Å; K89-E91 HydrophobicContact CB-CG 3.99Å; K89-E91 PolarHBondContact O-N 3.1Å
90K98Very high96.4Very high65 Ų6546.9 Ų46.928%0.28324%0.244SC..THydrogen-bonded Turntrans50.746.6-168.4-58.5-172.5173.8-170.50112.8N86 S87 K101 Y102 R103 D338N86-K90 PolarHBondContact O-N 2.81Å; S87-K90 PolarHBondContact O-N 2.73Å; K90-K101 WeakPolarHBondContact O-CA 3.4Å; K90-Y102 HydrophobicContact CB-CD1 4.25Å; K90-Y102 HydrophobicContact CB-CD2 4.08Å; K90-Y102 HydrophobicContact CB-CE1 4Å; K90-Y102 HydrophobicContact CB-CE2 3.83Å; K90-Y102 HydrophobicContact CB-CG 4.29Å; K90-Y102 WeakPolarHBondContact CB-O 3.48Å; K90-Y102 HydrophobicContact CD-CD2 4.42Å; K90-Y102 HydrophobicContact CD-CE2 4.26Å; K90-Y102 WeakPolarHBondContact CD-O 3.47Å; K90-Y102 HydrophobicContact CG-CD2 4.45Å; K90-Y102 HydrophobicContact CG-CE2 3.94Å; K90-Y102 VanDerWaalsContact O-CD1 3.23Å; K90-Y102 WeakPolarHBondContact O-CD1 3.17Å; K90-Y102 WeakPolarHBondContact O-CE1 3.36Å; K90-Y102 PolarHBondContact O-N 3.21Å; K90-Y102 VanDerWaalsContact O-N 3.14Å; K90-R103 PolarHBondContact NZ-O 3.15Å; K90-D338 WeakPolarHBondContact CE-OD2 3.49Å; K90-D338 IonicContact NZ-OD2 2.68Å; K90-D338 PolarHBondContact NZ-OD2 3.26Å
91E97.7Very high96.6Very high44 Ų4449.5 Ų49.521%0.20626%0.255CS..EExtended strand (participates in β ladder)trans-117.3139-177.4-76.2172.5-177.100111.1N86 K89 T99 F100 K101N86-E91 HydrophobicContact CB-CB 4.34Å; N86-E91 PolarHBondContact N-O 3.42Å; N86-E91 PolarHBondContact O-N 3.46Å; K89-E91 VanDerWaalsContact C-N 3.28Å; K89-E91 HydrophobicContact CB-CB 4.25Å; K89-E91 HydrophobicContact CB-CG 3.99Å; K89-E91 PolarHBondContact O-N 3.1Å; E91-T99 HydrophobicContact CB-CG2 4.07Å; E91-T99 HydrophobicContact CG-CG2 4.12Å; E91-F100 CarbonylContact C-O 3.54Å; E91-F100 VanDerWaalsContact CA-O 3.3Å; E91-F100 WeakPolarHBondContact CA-O 3.47Å; E91-K101 HydrophobicContact CG-CD 4.35Å; E91-K101 HydrophobicContact CG-CG 3.66Å; E91-K101 WeakPolarHBondContact OE1-CE 3.49Å; E91-K101 IonicContact OE1-NZ 2.87Å; E91-K101 PolarHBondContact OE1-NZ 3.25Å
92I97.2Very high96.8Very high2 Ų247.5 Ų47.51%0.0125%0.245CC..EExtended strand (participates in β ladder)trans-119.6136.5172.9-62.1175.2000108.3I9 V11 L36 V82 L85 T99 F100 Y102 L105I9-I92 HydrophobicContact CB-CD1 4.39Å; I9-I92 HydrophobicContact CD1-CD1 4.36Å; I9-I92 HydrophobicContact CG2-CD1 3.86Å; V11-I92 HydrophobicContact CG2-CD1 4.03Å; L36-I92 HydrophobicContact CD1-CB 4.45Å; L36-I92 HydrophobicContact CD1-CG2 3.82Å; V82-I92 HydrophobicContact CB-CG2 4.15Å; V82-I92 HydrophobicContact CG1-CG2 3.35Å; V82-I92 HydrophobicContact CG2-CG2 3.66Å; L85-I92 HydrophobicContact CD1-CG1 3.87Å; I92-T99 CarbonylContact O-C 3.52Å; I92-T99 VanDerWaalsContact O-CA 3.31Å; I92-T99 WeakPolarHBondContact O-CA 3.12Å; I92-F100 PolarHBondContact N-O 2.88Å; I92-F100 PolarHBondContact O-N 2.88Å; I92-Y102 HydrophobicContact CD1-CD1 3.93Å; I92-Y102 HydrophobicContact CD1-CE1 4.17Å; I92-Y102 HydrophobicContact CG1-CD1 3.92Å; I92-Y102 HydrophobicContact CG1-CE1 3.87Å; I92-L105 HydrophobicContact CD1-CD1 3.36Å; I92-L105 HydrophobicContact CD1-CD2 3.71Å; I92-L105 HydrophobicContact CD1-CG 4.13Å; I92-L105 HydrophobicContact CG1-CD2 4.29Å
93K97.1Very high96.9Very high82 Ų8252.6 Ų52.636%0.35726%0.263SS..EExtended strand (participates in β ladder)trans-117.2136176.8-167.5-178.1178.8-176.70111.2V83 H84 Q98V83-K93 WeakPolarHBondContact CG2-O 3.27Å; V83-K93 PolarHBondContact N-O 2.94Å; H84-K93 HydrophobicContact CB-CB 4.21Å; H84-K93 PolarHBondContact N-O 2.92Å; H84-K93 PolarHBondContact O-N 2.95Å; K93-Q98 WeakPolarHBondContact CA-O 3.44Å; K93-Q98 WeakPolarHBondContact CG-O 3.31Å
94T96.2Very high97Very high1 Ų150.9 Ų50.91%0.00625%0.251CS..EExtended strand (participates in β ladder)trans-98.6164176.550.40000112L36 S80 Q81 V82 D96 G97 Q98 F100L36-T94 HydrophobicContact CD1-CG2 4.33Å; L36-T94 HydrophobicContact CD2-CG2 4.43Å; S80-T94 WeakPolarHBondContact OG-CB 3.37Å; Q81-T94 CarbonylContact O-C 3.51Å; Q81-T94 WeakPolarHBondContact O-CA 3.36Å; Q81-T94 WeakPolarHBondContact O-CB 3.21Å; V82-T94 HydrophobicContact CG2-CG2 4.22Å; T94-D96 WeakPolarHBondContact CB-OD1 3.48Å; T94-D96 PolarHBondContact O-N 2.87Å; T94-D96 PolarHBondContact OG1-OD1 3.31Å; T94-G97 PolarHBondContact O-N 3.48Å; T94-Q98 PolarHBondContact N-O 3.37Å; T94-Q98 WeakPolarHBondContact OG1-CB 3.31Å; T94-Q98 PolarHBondContact OG1-O 2.88Å; T94-F100 HydrophobicContact CG2-CD2 4.27Å; T94-F100 HydrophobicContact CG2-CE2 3.81Å
95I95.2Very high97.1Very high111 Ų11147.9 Ų47.957%0.56924%0.237SC*.THydrogen-bonded Turntrans-61.8-28.2-173.9-166.3165000113.5Q81 V83 G97Q81-I95 HydrophobicContact CB-CB 4.43Å; Q81-I95 HydrophobicContact CB-CG2 4.12Å; Q81-I95 PolarHBondContact O-N 3.04Å; V83-I95 HydrophobicContact CG1-CB 3.67Å; V83-I95 HydrophobicContact CG1-CD1 4.39Å; V83-I95 HydrophobicContact CG1-CG1 4.06Å; I95-G97 PolarHBondContact O-N 2.93Å
96D93.4Very high97.1Very high84 Ų8447.8 Ų47.845%0.44924%0.237SC..THydrogen-bonded Turntrans-79.2-0.8174.659.110.9000113.7S80 T94 Q98S80-D96 PolarHBondContact OG-OD1 3.34Å; S80-D96 PolarHBondContact OG-OD2 3.49Å; T94-D96 WeakPolarHBondContact CB-OD1 3.48Å; T94-D96 PolarHBondContact O-N 2.87Å; T94-D96 PolarHBondContact OG1-OD1 3.31Å; D96-Q98 WeakPolarHBondContact OD1-CG 3.22Å; D96-Q98 PolarHBondContact OD1-N 2.92Å; D96-Q98 VanDerWaalsContact OD1-N 3.11Å; D96-Q98 PolarHBondContact OD2-NE2 3.32Å
97G93.2Very high97.2Very high24 Ų2446.6 Ų46.625%0.24723%0.23CC..SBendtrans86.87176.900000115.2M1 T94 I95M1-G97 VanDerWaalsContact SD-O 3.39Å; T94-G97 PolarHBondContact O-N 3.48Å; I95-G97 PolarHBondContact O-N 2.93Å
98Q95.9Very high97.2Very high86 Ų8646.1 Ų46.140%0.40223%0.227SC..  trans-70.7149.6170.5-57.4-179.166.900110.9K93 T94 D96 F100K93-Q98 WeakPolarHBondContact CA-O 3.44Å; K93-Q98 WeakPolarHBondContact CG-O 3.31Å; T94-Q98 PolarHBondContact N-O 3.37Å; T94-Q98 WeakPolarHBondContact OG1-CB 3.31Å; T94-Q98 PolarHBondContact OG1-O 2.88Å; D96-Q98 WeakPolarHBondContact OD1-CG 3.22Å; D96-Q98 PolarHBondContact OD1-N 2.92Å; D96-Q98 VanDerWaalsContact OD1-N 3.11Å; D96-Q98 PolarHBondContact OD2-NE2 3.32Å; Q98-F100 HydrophobicContact CB-CE2 3.65Å; Q98-F100 HydrophobicContact CB-CZ 3.8Å
99T97.7Very high97.2Very high17 Ų1742.7 Ų42.710%0.10420%0.204CC..EExtended strand (participates in β ladder)trans-127.2132.7178.5-57.60000109.8L3 C4 E91 I92L3-T99 HydrophobicContact CD1-CG2 3.82Å; C4-T99 PolarHBondContact N-O 3.28Å; E91-T99 HydrophobicContact CB-CG2 4.07Å; E91-T99 HydrophobicContact CG-CG2 4.12Å; I92-T99 CarbonylContact O-C 3.52Å; I92-T99 VanDerWaalsContact O-CA 3.31Å; I92-T99 WeakPolarHBondContact O-CA 3.12Å
100F98Very high97.1Very high7 Ų737.4 Ų37.43%0.03119%0.187CC..EExtended strand (participates in β ladder)trans-122.6139.5-177.9-56.5-85.8000110.7C4 I9 L34 L36 V78 E91 I92 T94 Q98C4-F100 HydrophobicContact CB-CD1 3.76Å; C4-F100 HydrophobicContact CB-CE1 3.99Å; C4-F100 CarbonylContact O-C 3.55Å; C4-F100 VanDerWaalsContact O-CA 3.25Å; C4-F100 WeakPolarHBondContact O-CA 2.99Å; I9-F100 HydrophobicContact CD1-CB 3.69Å; L34-F100 HydrophobicContact CD2-CB 4.07Å; L34-F100 HydrophobicContact CD2-CD1 3.26Å; L34-F100 HydrophobicContact CD2-CE1 3.8Å; L34-F100 HydrophobicContact CD2-CG 3.74Å; L36-F100 HydrophobicContact CD1-CD2 4.08Å; L36-F100 HydrophobicContact CD2-CD2 4.18Å; L36-F100 HydrophobicContact CD2-CE2 4.01Å; L36-F100 HydrophobicContact CD2-CZ 4.29Å; V78-F100 HydrophobicContact CG1-CZ 4.35Å; V78-F100 HydrophobicContact CG2-CZ 4.5Å; E91-F100 CarbonylContact C-O 3.54Å; E91-F100 VanDerWaalsContact CA-O 3.3Å; E91-F100 WeakPolarHBondContact CA-O 3.47Å; I92-F100 PolarHBondContact N-O 2.88Å; I92-F100 PolarHBondContact O-N 2.88Å; T94-F100 HydrophobicContact CG2-CD2 4.27Å; T94-F100 HydrophobicContact CG2-CE2 3.81Å; Q98-F100 HydrophobicContact CB-CE2 3.65Å; Q98-F100 HydrophobicContact CB-CZ 3.8Å
101K98.4Very high96.8Very high65 Ų6534.4 Ų34.428%0.28317%0.174SC..EExtended strand (participates in β ladder)trans-102.2142.5171.1-80.6-173.2-179.2174.90111.7L3 C4 E5 A6 K90 E91L3-K101 HydrophobicContact CD1-CD 4.4Å; L3-K101 HydrophobicContact CD1-CG 4.08Å; L3-K101 HydrophobicContact CD2-CD 3.83Å; L3-K101 HydrophobicContact CD2-CG 4.37Å; L3-K101 HydrophobicContact CG-CD 4.38Å; L3-K101 HydrophobicContact CG-CG 4.4Å; C4-K101 PolarHBondContact O-N 2.65Å; E5-K101 WeakPolarHBondContact CA-O 3.49Å; E5-K101 HydrophobicContact CB-CB 4.26Å; E5-K101 HydrophobicContact CG-CB 4.04Å; A6-K101 PolarHBondContact N-O 3.08Å; K90-K101 WeakPolarHBondContact O-CA 3.4Å; E91-K101 HydrophobicContact CG-CD 4.35Å; E91-K101 HydrophobicContact CG-CG 3.66Å; E91-K101 WeakPolarHBondContact OE1-CE 3.49Å; E91-K101 IonicContact OE1-NZ 2.87Å; E91-K101 PolarHBondContact OE1-NZ 3.25Å
102Y98.3Very high96.6Very high6 Ų637.7 Ų37.72%0.02419%0.185CC..EExtended strand (participates in β ladder)trans-123154.9176.961-92000111.8A6 L85 K90 I92 L105 V339A6-Y102 WeakPolarHBondContact O-CA 3.25Å; L85-Y102 HydrophobicContact CD1-CE1 3.77Å; L85-Y102 WeakPolarHBondContact CD1-OH 3.22Å; K90-Y102 HydrophobicContact CB-CD1 4.25Å; K90-Y102 HydrophobicContact CB-CD2 4.08Å; K90-Y102 HydrophobicContact CB-CE1 4Å; K90-Y102 HydrophobicContact CB-CE2 3.83Å; K90-Y102 HydrophobicContact CB-CG 4.29Å; K90-Y102 WeakPolarHBondContact CB-O 3.48Å; K90-Y102 HydrophobicContact CD-CD2 4.42Å; K90-Y102 HydrophobicContact CD-CE2 4.26Å; K90-Y102 WeakPolarHBondContact CD-O 3.47Å; K90-Y102 HydrophobicContact CG-CD2 4.45Å; K90-Y102 HydrophobicContact CG-CE2 3.94Å; K90-Y102 VanDerWaalsContact O-CD1 3.23Å; K90-Y102 WeakPolarHBondContact O-CD1 3.17Å; K90-Y102 WeakPolarHBondContact O-CE1 3.36Å; K90-Y102 PolarHBondContact O-N 3.21Å; K90-Y102 VanDerWaalsContact O-N 3.14Å; I92-Y102 HydrophobicContact CD1-CD1 3.93Å; I92-Y102 HydrophobicContact CD1-CE1 4.17Å; I92-Y102 HydrophobicContact CG1-CD1 3.92Å; I92-Y102 HydrophobicContact CG1-CE1 3.87Å; Y102-L105 HydrophobicContact CD1-CB 4.23Å; Y102-L105 HydrophobicContact CD1-CD2 4.36Å; Y102-L105 HydrophobicContact CD2-CB 3.59Å; Y102-L105 HydrophobicContact CE1-CB 4.26Å; Y102-L105 HydrophobicContact CE1-CD2 3.83Å; Y102-L105 HydrophobicContact CE2-CB 3.61Å; Y102-L105 HydrophobicContact CE2-CD2 4.36Å; Y102-L105 HydrophobicContact CG-CB 3.91Å; Y102-V339 HydrophobicContact CE2-CG2 4.33Å
103R98.4Very high96.3Very high118 Ų11838.5 Ų38.545%0.44519%0.19SC..EExtended strand (participates in β ladder)trans-91.7-40.6160.3-62.9-171.3177173.80.7111.5A6 T7 K90 D338A6-R103 PolarHBondContact O-N 3.02Å; T7-R103 HydrophobicContact CG2-CB 4.48Å; T7-R103 WeakPolarHBondContact O-CA 3.34Å; T7-R103 WeakPolarHBondContact O-CB 3.2Å; T7-R103 PolarHBondContact O-N 3.01Å; K90-R103 PolarHBondContact NZ-O 3.15Å; R103-D338 WeakPolarHBondContact O-CB 3.46Å
104K98.8Very high96.1Very high19 Ų1939.9 Ų39.98%0.08320%0.196CC..EExtended strand (participates in β ladder)trans-132.6137.9174.6-57.3-70.6178.2178.70109.6T7 F8 I9 D338 Y340 M376 N379T7-K104 PolarHBondContact O-N 3.26Å; F8-K104 WeakPolarHBondContact CA-O 3.27Å; F8-K104 HydrophobicContact CD1-CB 3.77Å; F8-K104 HydrophobicContact CD1-CG 4.22Å; F8-K104 HydrophobicContact CE1-CB 4.08Å; F8-K104 HydrophobicContact CE1-CG 4.01Å; I9-K104 PolarHBondContact N-O 2.74Å; K104-D338 WeakPolarHBondContact CA-O 3.22Å; K104-D338 HydrophobicContact CD-CB 4.02Å; K104-D338 IonicContact NZ-OD1 3.97Å; K104-D338 PolarHBondContact NZ-OD1 3.39Å; K104-Y340 HydrophobicContact CD-CE2 3.98Å; K104-M376 HydrophobicContact CB-CE 4.04Å; K104-N379 WeakPolarHBondContact CE-OD1 3.3Å; K104-N379 PolarHBondContact NZ-OD1 3.46Å
105L98.9Very high96.1Very high0 Ų043.6 Ų43.60%022%0.215CC..EExtended strand (participates in β ladder)trans-122.5134.3-177.4170.158.6000110.7I9 V11 L85 I92 Y102 L107 D338 V339 Y340I9-L105 HydrophobicContact CB-CD1 4.1Å; I9-L105 HydrophobicContact CG2-CD1 4.02Å; I9-L105 CarbonylContact O-C 3.5Å; I9-L105 VanDerWaalsContact O-CA 3.3Å; I9-L105 WeakPolarHBondContact O-CA 3.45Å; I9-L105 WeakPolarHBondContact O-CD1 3.23Å; V11-L105 HydrophobicContact CG2-CD1 3.71Å; L85-L105 HydrophobicContact CD1-CD2 3.64Å; L85-L105 HydrophobicContact CD2-CD2 4.1Å; I92-L105 HydrophobicContact CD1-CD1 3.36Å; I92-L105 HydrophobicContact CD1-CD2 3.71Å; I92-L105 HydrophobicContact CD1-CG 4.13Å; I92-L105 HydrophobicContact CG1-CD2 4.29Å; Y102-L105 HydrophobicContact CD1-CB 4.23Å; Y102-L105 HydrophobicContact CD1-CD2 4.36Å; Y102-L105 HydrophobicContact CD2-CB 3.59Å; Y102-L105 HydrophobicContact CE1-CB 4.26Å; Y102-L105 HydrophobicContact CE1-CD2 3.83Å; Y102-L105 HydrophobicContact CE2-CB 3.61Å; Y102-L105 HydrophobicContact CE2-CD2 4.36Å; Y102-L105 HydrophobicContact CG-CB 3.91Å; L105-L107 HydrophobicContact CD1-CD2 4.13Å; L105-L107 HydrophobicContact CD2-CD2 3.93Å; L105-L107 HydrophobicContact CD2-CG 4.4Å; L105-L107 HydrophobicContact CG-CD2 4.05Å; L105-L107 HydrophobicContact CG-CG 4.37Å; L105-D338 PolarHBondContact N-O 3.37Å; L105-V339 HydrophobicContact CB-CG1 4.47Å; L105-V339 HydrophobicContact CB-CG2 4.28Å; L105-V339 HydrophobicContact CD2-CG1 4.06Å; L105-V339 HydrophobicContact CD2-CG2 4.08Å; L105-V339 HydrophobicContact CG-CG1 4.17Å; L105-V339 CarbonylContact O-C 3.54Å; L105-V339 WeakPolarHBondContact O-CA 3.27Å; L105-Y340 PolarHBondContact O-N 3.04Å
106C98.9Very high96Very high0 Ų041 Ų410%020%0.202CC..EExtended strand (participates in β ladder)trans-111.2124.3166.8-168.20000111.4I9 V10 V11 Y340 M376I9-C106 PolarHBondContact O-N 2.71Å; V10-C106 HydrophobicContact CB-CB 4.45Å; V10-C106 HydrophobicContact CG1-CB 4.21Å; V10-C106 HydrophobicContact CG2-CB 4.13Å; V11-C106 PolarHBondContact N-O 3.49Å; C106-Y340 CarbonylContact C-O 3.59Å; C106-Y340 WeakPolarHBondContact CA-O 3.34Å; C106-M376 HydrophobicContact CB-CE 4.01Å; C106-M376 HydrophobicContact CB-SD 3.58Å; C106-M376 VanDerWaalsContact CB-SD 3.58Å
107L98.8Very high96.1Very high1 Ų138.3 Ų38.31%0.00519%0.191CC..EExtended strand (participates in β ladder)trans-95.191.6172.9-60.7-178.3000110.4V11 L105 F311 F318 L326 V339 Y340 A341 A342 S345V11-L107 HydrophobicContact CB-CD2 4.2Å; V11-L107 HydrophobicContact CG2-CD2 4.22Å; L105-L107 HydrophobicContact CD1-CD2 4.13Å; L105-L107 HydrophobicContact CD2-CD2 3.93Å; L105-L107 HydrophobicContact CD2-CG 4.4Å; L105-L107 HydrophobicContact CG-CD2 4.05Å; L105-L107 HydrophobicContact CG-CG 4.37Å; L107-F311 HydrophobicContact CD1-CB 4.1Å; L107-F311 HydrophobicContact CD1-CD1 4.34Å; L107-F311 HydrophobicContact CD1-CD2 3.93Å; L107-F311 HydrophobicContact CD1-CE2 4.48Å; L107-F311 HydrophobicContact CD1-CG 3.85Å; L107-F311 HydrophobicContact CD2-CD1 4.06Å; L107-F311 HydrophobicContact CD2-CD2 4.28Å; L107-F311 HydrophobicContact CD2-CE1 3.84Å; L107-F311 HydrophobicContact CD2-CE2 4.09Å; L107-F311 HydrophobicContact CD2-CG 4.27Å; L107-F311 HydrophobicContact CD2-CZ 3.87Å; L107-F318 HydrophobicContact CD1-CE1 4.17Å; L107-F318 HydrophobicContact CD1-CE2 4.49Å; L107-F318 HydrophobicContact CD1-CZ 3.76Å; L107-L326 HydrophobicContact CB-CD1 4.25Å; L107-L326 HydrophobicContact CD1-CD1 3.65Å; L107-V339 HydrophobicContact CD1-CG1 3.82Å; L107-V339 HydrophobicContact CG-CG1 3.92Å; L107-Y340 PolarHBondContact N-O 3.48Å; L107-A341 HydrophobicContact CB-CB 4.28Å; L107-A341 WeakPolarHBondContact O-CA 3.31Å; L107-A342 PolarHBondContact O-N 2.98Å; L107-S345 PolarHBondContact O-OG 3.09Å
108A98.3Very high96.1Very high4 Ų445.6 Ų45.63%0.03322%0.224CC..  trans-109.445179.700000111.4V10 V11 A16 A17 G110V10-A108 HydrophobicContact CG1-CB 4.47Å; V11-A108 CarbonylContact O-C 3.58Å; V11-A108 WeakPolarHBondContact O-CA 3.44Å; V11-A108 PolarHBondContact O-N 2.82Å; A16-A108 HydrophobicContact CB-CB 4.15Å; A17-A108 HydrophobicContact CB-CB 3.78Å; A108-G110 PolarHBondContact O-N 2.65Å
109T96.5Very high96.1Very high32 Ų3243.8 Ų43.820%0.19622%0.215CC..  trans-79.31.3-173.150.80000114.9V11 N307 F311V11-T109 HydrophobicContact CB-CG2 4.45Å; V11-T109 HydrophobicContact CG1-CG2 3.8Å; T109-N307 WeakPolarHBondContact CB-O 3.35Å; T109-N307 WeakPolarHBondContact O-CB 3.28Å; T109-N307 PolarHBondContact O-ND2 2.85Å; T109-N307 PolarHBondContact OG1-O 2.81Å; T109-F311 HydrophobicContact CG2-CE2 3.55Å; T109-F311 HydrophobicContact CG2-CZ 3.73Å
110G94.3Very high95.9Very high18 Ų1847.5 Ų47.519%0.18624%0.24CC..  trans62.5-146.1178.200000113A108 N307 D344 S345A108-G110 PolarHBondContact O-N 2.65Å; G110-N307 WeakPolarHBondContact O-CB 3.38Å; G110-N307 PolarHBondContact O-N 3.38Å; G110-D344 CarbonylContact O-C 3.55Å; G110-S345 WeakPolarHBondContact O-CA 3.2Å; G110-S345 PolarHBondContact O-N 2.82Å
111G92.6Very high95.9Very high2 Ų249.1 Ų49.12%0.02125%0.249CC..EExtended strand (participates in β ladder)trans-141.7166.5179.400000111.2R126 V305 N307G111-R126 VanDerWaalsContact C-NE 3.34Å; G111-R126 PolarHBondContact O-NE 3.1Å; G111-R126 PolarHBondContact O-NH2 3.28Å; G111-V305 CarbonylContact C-O 3.59Å; G111-V305 WeakPolarHBondContact CA-O 3.43Å; G111-N307 PolarHBondContact O-ND2 3.47Å
112R91.8Very high95.9Very high113 Ų11346.6 Ų46.643%0.42624%0.239SC..EExtended strand (participates in β ladder)trans-112.1157.5174.865.5-173.3176.9-76.30110.7K114 V304 V305 P306 N307R112-K114 PolarHBondContact O-N 2.92Å; R112-V304 CarbonylContact O-C 3.05Å; R112-V304 VanDerWaalsContact O-CA 3.28Å; R112-V304 WeakPolarHBondContact O-CA 3.18Å; R112-V305 HydrophobicContact CG-CB 4.22Å; R112-V305 PolarHBondContact N-O 3.25Å; R112-V305 PolarHBondContact O-N 3Å; R112-P306 PolarHBondContact NH1-O 3.29Å; R112-P306 VanDerWaalsContact NH1-O 3.17Å; R112-N307 WeakPolarHBondContact CB-OD1 3.37Å; R112-N307 WeakPolarHBondContact CD-OD1 3.29Å; R112-N307 VanDerWaalsContact CG-OD1 3.28Å; R112-N307 WeakPolarHBondContact CG-OD1 3.29Å; R112-N307 PolarHBondContact N-ND2 3.24Å; R112-N307 PolarHBondContact N-OD1 2.71Å; R112-N307 PolarHBondContact NH1-OD1 2.97Å
113P92.2Very high95.7Very high18 Ų1847 Ų4712%0.11724%0.242CC..EExtended strand (participates in β ladder)trans-55.2137.8175.4-22.831.5000112.1I115 R126 T130P113-I115 HydrophobicContact CB-CD1 4Å; P113-I115 PolarHBondContact O-N 2.87Å; P113-R126 HydrophobicContact CG-CB 3.77Å; P113-T130 HydrophobicContact CG-CG2 4.45Å
114K93.2Very high95.5Very high112 Ų11241.7 Ų41.749%0.48722%0.223SC..  trans-75.6110.2167.5-173.5176.3-177.5170.10108.3R112 S300 T302 G303 V305R112-K114 PolarHBondContact O-N 2.92Å; K114-S300 PolarHBondContact O-OG 2.87Å; K114-T302 PolarHBondContact O-OG1 2.8Å; K114-G303 VanDerWaalsContact CB-O 3.28Å; K114-G303 WeakPolarHBondContact CB-O 3.2Å; K114-G303 PolarHBondContact N-O 3.19Å; K114-V305 HydrophobicContact CB-CG2 4.05Å; K114-V305 HydrophobicContact CG-CG2 4.2Å
115I94.6Very high95Very high79 Ų7941 Ų4141%0.40522%0.221SC..  trans-88.7126.6-179.6-55.8-57.3000109.8P113 A117 V122 G124P113-I115 HydrophobicContact CB-CD1 4Å; P113-I115 PolarHBondContact O-N 2.87Å; I115-A117 VanDerWaalsContact C-N 3.35Å; I115-A117 WeakPolarHBondContact CG2-O 3.48Å; I115-V122 HydrophobicContact CG2-CG1 4Å; I115-G124 VanDerWaalsContact CD1-CA 3.48Å
116I94.6Very high94.4Very high57 Ų5742.5 Ų42.529%0.29223%0.226SC..SBendtrans-73.2-23.8-179.353.5165.4000113.9V122 V147 V252 V298 S300 T302I116-V122 HydrophobicContact CD1-CG1 4.45Å; I116-V122 HydrophobicContact CG1-CG1 3.81Å; I116-V147 HydrophobicContact CD1-CB 4.16Å; I116-V147 HydrophobicContact CD1-CG1 4.22Å; I116-V147 HydrophobicContact CD1-CG2 3.9Å; I116-V147 HydrophobicContact CG2-CG1 4.39Å; I116-V252 HydrophobicContact CD1-CB 4.03Å; I116-V252 HydrophobicContact CD1-CG1 4.15Å; I116-V252 HydrophobicContact CD1-CG2 3.8Å; I116-V298 HydrophobicContact CD1-CG1 3.99Å; I116-S300 WeakPolarHBondContact CG2-OG 3.18Å; I116-S300 PolarHBondContact N-OG 3.11Å; I116-S300 VanDerWaalsContact N-OG 3.08Å; I116-T302 HydrophobicContact CG2-CG2 3.63Å
117A94.3Very high93.6Very high27 Ų2742.9 Ų42.922%0.22323%0.228CC..SBendtrans-158.9138.1178.400000110.5I115 H119 V122 V255I115-A117 VanDerWaalsContact C-N 3.35Å; I115-A117 WeakPolarHBondContact CG2-O 3.48Å; A117-H119 PolarHBondContact O-N 2.78Å; A117-V122 HydrophobicContact CB-CG2 4.43Å; A117-V255 HydrophobicContact CB-CB 4.25Å; A117-V255 HydrophobicContact CB-CG2 3.6Å
118D93.4Very high92.8Very high177 Ų17743.8 Ų43.895%0.94723%0.234SC*.  trans-74.589.5171.6-175.219.6000109.5
119H95.5Very high92Very high47 Ų4746.5 Ų46.522%0.21825%0.246CC..  trans-148.5137.9-176.3-175.3-84.6000109.9A117 N121 V122 V255A117-H119 PolarHBondContact O-N 2.78Å; H119-N121 PolarHBondContact CE1-OD1 3.24Å; H119-N121 PolarHBondContact ND1-N 2.9Å; H119-N121 VanDerWaalsContact ND1-N 3.11Å; H119-N121 PolarHBondContact O-N 2.81Å; H119-N121 VanDerWaalsContact O-N 3.12Å; H119-V122 HydrophobicContact CB-CB 4.26Å; H119-V122 HydrophobicContact CB-CG2 3.79Å; H119-V122 PolarHBondContact O-N 3.2Å; H119-V255 HydrophobicContact CB-CG1 4.13Å
120P95Very high91.6Very high96 Ų9646.5 Ų46.562%0.62325%0.246SC*.THydrogen-bonded Turntrans-60.7-27.9-173.922.7-35.2000114.3R137P120-R137 PolarHBondContact O-NH1 3.15Å; P120-R137 PolarHBondContact O-NH2 2.82Å
121N97.1Very high91.2Very high41 Ų4145.8 Ų45.822%0.21924%0.238CC..THydrogen-bonded Turntrans-92.511.6174.8-60.785.2000114H119 V283 D296 F297 V298H119-N121 PolarHBondContact CE1-OD1 3.24Å; H119-N121 PolarHBondContact ND1-N 2.9Å; H119-N121 VanDerWaalsContact ND1-N 3.11Å; H119-N121 PolarHBondContact O-N 2.81Å; H119-N121 VanDerWaalsContact O-N 3.12Å; N121-V283 HydrophobicContact CB-CB 3.74Å; N121-V283 HydrophobicContact CB-CG1 3.7Å; N121-V283 HydrophobicContact CB-CG2 4.19Å; N121-D296 PolarHBondContact ND2-O 2.75Å; N121-F297 HydrophobicContact CB-CB 4.31Å; N121-F297 CarbonylContact O-C 3.35Å; N121-F297 WeakPolarHBondContact O-CA 3.28Å; N121-F297 WeakPolarHBondContact O-CB 3.08Å; N121-V298 PolarHBondContact O-N 2.6Å
122V97.4Very high90.9Very high11 Ų1151 Ų517%0.06726%0.262CS..EExtended strand (participates in β ladder)trans-111.7119.2171.3179.40000107.4I115 I116 A117 H119 V255 V298I115-V122 HydrophobicContact CG2-CG1 4Å; I116-V122 HydrophobicContact CD1-CG1 4.45Å; I116-V122 HydrophobicContact CG1-CG1 3.81Å; A117-V122 HydrophobicContact CB-CG2 4.43Å; H119-V122 HydrophobicContact CB-CB 4.26Å; H119-V122 HydrophobicContact CB-CG2 3.79Å; H119-V122 PolarHBondContact O-N 3.2Å; V122-V255 HydrophobicContact CG2-CG1 3.98Å; V122-V255 HydrophobicContact CG2-CG2 4.07Å; V122-V298 WeakPolarHBondContact CA-O 3.34Å; V122-V298 HydrophobicContact CG2-CB 4.11Å; V122-V298 HydrophobicContact CG2-CG2 4.43Å
123I95.6Very high90.8Very high16 Ų1649.6 Ų49.68%0.08226%0.26CS..EExtended strand (participates in β ladder)trans-120149.8178.567.4173.8000109.8F134 R137 F297 V298 V299 S300I123-F134 HydrophobicContact CD1-CB 4.11Å; I123-F134 HydrophobicContact CD1-CD2 3.99Å; I123-R137 VanDerWaalsContact CG2-CZ 3.46Å; I123-F297 HydrophobicContact CD1-CD2 3.84Å; I123-F297 HydrophobicContact CD1-CE2 3.62Å; I123-F297 HydrophobicContact CG1-CD2 4.03Å; I123-F297 HydrophobicContact CG1-CE2 4.2Å; I123-V298 PolarHBondContact N-O 2.94Å; I123-V299 HydrophobicContact CG1-CG2 4.36Å; I123-V299 CarbonylContact O-C 3.58Å; I123-V299 WeakPolarHBondContact O-CA 3.34Å; I123-S300 WeakPolarHBondContact O-CB 3.01Å; I123-S300 PolarHBondContact O-N 3.03Å
124G93.1Very high90.8Very high6 Ų648.8 Ų48.86%0.06225%0.254CS..EExtended strand (participates in β ladder)trans-103.3157.4164.900000109.7I115 T130I115-G124 VanDerWaalsContact CD1-CA 3.48Å; G124-T130 VanDerWaalsContact O-CB 3.31Å; G124-T130 WeakPolarHBondContact O-CB 3.09Å; G124-T130 WeakPolarHBondContact O-CG2 3.49Å
125I88.8Confident90.8Very high5 Ų544 Ų443%0.02624%0.237CC..  trans-127.3132.7178.4-63.3176000108.7V131 F134 I152 I156 V299I125-V131 HydrophobicContact CG2-CG2 3.56Å; I125-F134 HydrophobicContact CD1-CB 3.61Å; I125-F134 HydrophobicContact CD1-CD1 3.65Å; I125-F134 HydrophobicContact CD1-CD2 3.51Å; I125-F134 HydrophobicContact CD1-CE1 4.13Å; I125-F134 HydrophobicContact CD1-CE2 3.99Å; I125-F134 HydrophobicContact CD1-CG 3.29Å; I125-F134 HydrophobicContact CD1-CZ 4.26Å; I125-F134 HydrophobicContact CG1-CB 4.08Å; I125-F134 HydrophobicContact CG1-CG 4.28Å; I125-I152 HydrophobicContact CB-CG2 4.41Å; I125-I156 HydrophobicContact CD1-CD1 3.7Å; I125-V299 HydrophobicContact CD1-CG1 3.61Å; I125-V299 HydrophobicContact CD1-CG2 4.31Å; I125-V299 HydrophobicContact CG1-CG1 4Å
126R86.2Confident90.7Very high31 Ų3143.1 Ų43.112%0.11724%0.241CC..  trans-163.5-40.9175.3179.5161.1157.9103.47.3114.7G111 P113 T130 A224 D344G111-R126 VanDerWaalsContact C-NE 3.34Å; G111-R126 PolarHBondContact O-NE 3.1Å; G111-R126 PolarHBondContact O-NH2 3.28Å; P113-R126 HydrophobicContact CG-CB 3.77Å; R126-T130 PolarHBondContact N-OG1 3.42Å; R126-A224 WeakPolarHBondContact O-CA 3.38Å; R126-D344 IonicContact CZ-OD2 2.75Å; R126-D344 IonicContact NH1-OD2 3.53Å; R126-D344 PolarHBondContact NH1-OD2 3.42Å; R126-D344 IonicContact NH2-OD2 3.78Å; R126-D344 PolarHBondContact NH2-OD2 3.36Å
127D82.9Confident90.7Very high8 Ų843.9 Ų43.94%0.04324%0.241CC..BIsolated β-bridgetrans-117.9176.7-171.951.430.4000112.1E129 T130 V131 G222 S223D127-E129 VanDerWaalsContact C-N 3.29Å; D127-E129 PolarHBondContact O-N 3.33Å; D127-T130 PolarHBondContact N-OG1 2.99Å; D127-T130 PolarHBondContact O-N 3Å; D127-T130 PolarHBondContact O-OG1 2.89Å; D127-T130 VanDerWaalsContact O-OG1 3.09Å; D127-T130 VanDerWaalsContact OD1-CB 3.27Å; D127-T130 WeakPolarHBondContact OD1-CB 3.49Å; D127-T130 VanDerWaalsContact OD1-CG2 3.22Å; D127-T130 WeakPolarHBondContact OD1-CG2 3.46Å; D127-T130 PolarHBondContact OD1-N 2.81Å; D127-T130 PolarHBondContact OD1-OG1 2.83Å; D127-V131 WeakPolarHBondContact O-CG2 3.47Å; D127-V131 PolarHBondContact O-N 3.19Å; D127-G222 VanDerWaalsContact CB-C 3.45Å; D127-G222 VanDerWaalsContact OD2-CA 3.28Å; D127-G222 WeakPolarHBondContact OD2-CA 3.31Å; D127-G222 PolarHBondContact OD2-N 3.4Å; D127-S223 WeakPolarHBondContact CA-O 3.38Å; D127-S223 VanDerWaalsContact CB-O 3.28Å; D127-S223 WeakPolarHBondContact CB-O 3.28Å
128T80.5Confident90.7Very high19 Ų1942.6 Ų42.612%0.11723%0.23CC..Hα-helixtrans-52.2-49.7-178.7-48.70000111.3K43 E62 T130 V131 E132 L225K43-T128 PolarHBondContact NZ-OG1 3.42Å; E62-T128 PolarHBondContact OE1-OG1 2.87Å; E62-T128 VanDerWaalsContact OE1-OG1 3.12Å; T128-T130 PolarHBondContact O-N 3.19Å; T128-V131 PolarHBondContact O-N 2.85Å; T128-E132 WeakPolarHBondContact O-CG 3.5Å; T128-E132 PolarHBondContact O-N 3.48Å; T128-L225 HydrophobicContact CG2-CD2 4.38Å; T128-L225 WeakPolarHBondContact OG1-CD2 3.41Å
129E82.6Confident90.8Very high62 Ų6240.5 Ų40.529%0.2921%0.213SC..Hα-helixtrans-65-43-173.8-63.678.9-178.500111.4D127 E132 E133 G222D127-E129 VanDerWaalsContact C-N 3.29Å; D127-E129 PolarHBondContact O-N 3.33Å; E129-E132 PolarHBondContact O-N 2.91Å; E129-E133 PolarHBondContact O-N 2.84Å; E129-E133 VanDerWaalsContact O-N 3.13Å; E129-G222 WeakPolarHBondContact OE2-CA 3.49Å
130T87.4Confident90.7Very high32 Ų3244.2 Ų44.220%0.19623%0.234CC..Hα-helixtrans-70.8-30177.351.70000113.4P113 G124 R126 D127 T128 F134P113-T130 HydrophobicContact CG-CG2 4.45Å; G124-T130 VanDerWaalsContact O-CB 3.31Å; G124-T130 WeakPolarHBondContact O-CB 3.09Å; G124-T130 WeakPolarHBondContact O-CG2 3.49Å; R126-T130 PolarHBondContact N-OG1 3.42Å; D127-T130 PolarHBondContact N-OG1 2.99Å; D127-T130 PolarHBondContact O-N 3Å; D127-T130 PolarHBondContact O-OG1 2.89Å; D127-T130 VanDerWaalsContact O-OG1 3.09Å; D127-T130 VanDerWaalsContact OD1-CB 3.27Å; D127-T130 WeakPolarHBondContact OD1-CB 3.49Å; D127-T130 VanDerWaalsContact OD1-CG2 3.22Å; D127-T130 WeakPolarHBondContact OD1-CG2 3.46Å; D127-T130 PolarHBondContact OD1-N 2.81Å; D127-T130 PolarHBondContact OD1-OG1 2.83Å; T128-T130 PolarHBondContact O-N 3.19Å; T130-F134 WeakPolarHBondContact O-CB 3.38Å; T130-F134 PolarHBondContact O-N 3.2Å
131V86.5Confident90.8Very high2 Ų239.7 Ų39.71%0.01221%0.205CC..Hα-helixtrans-73.2-38.6174172.10000111.8I125 D127 T128 F134 G135 L225 W229 C233I125-V131 HydrophobicContact CG2-CG2 3.56Å; D127-V131 WeakPolarHBondContact O-CG2 3.47Å; D127-V131 PolarHBondContact O-N 3.19Å; T128-V131 PolarHBondContact O-N 2.85Å; V131-F134 WeakPolarHBondContact O-CB 3.4Å; V131-F134 PolarHBondContact O-N 3.44Å; V131-G135 PolarHBondContact O-N 3.07Å; V131-L225 HydrophobicContact CB-CD1 3.71Å; V131-L225 HydrophobicContact CG1-CD1 4.22Å; V131-L225 HydrophobicContact CG2-CD1 3.33Å; V131-W229 HydrophobicContact CB-CE3 4.47Å; V131-W229 HydrophobicContact CG1-CE3 3.85Å; V131-W229 HydrophobicContact CG1-CZ3 3.98Å; V131-W229 HydrophobicContact CG2-CE3 3.67Å; V131-W229 HydrophobicContact CG2-CZ3 3.86Å; V131-C233 HydrophobicContact CG1-CB 4Å; V131-C233 WeakPolarHBondContact CG1-SG 3.43Å
132E86.5Confident90.8Very high113 Ų11343.2 Ų43.253%0.52822%0.215SC..Hα-helixtrans-60.3-46.2173.9-74.6-179.8173.200111.3T128 E129 F134 G135 A136T128-E132 WeakPolarHBondContact O-CG 3.5Å; T128-E132 PolarHBondContact O-N 3.48Å; E129-E132 PolarHBondContact O-N 2.91Å; E132-F134 VanDerWaalsContact C-N 3.34Å; E132-F134 PolarHBondContact O-N 2.85Å; E132-G135 PolarHBondContact O-N 3.22Å; E132-A136 WeakPolarHBondContact O-CB 3.27Å; E132-A136 PolarHBondContact O-N 3.34Å
133E89.7Confident90.9Very high83 Ų8342.8 Ų42.839%0.38821%0.212SC..Hα-helixtrans-63.2-40.4175.3178.863.9178.500111.8E129 A136 R137E129-E133 PolarHBondContact O-N 2.84Å; E129-E133 VanDerWaalsContact O-N 3.13Å; E133-A136 PolarHBondContact O-N 3.03Å; E133-R137 WeakPolarHBondContact O-CG 3.38Å; E133-R137 PolarHBondContact O-N 2.99Å; E133-R137 IonicContact OE1-CZ 2.73Å; E133-R137 IonicContact OE1-NE 3.54Å; E133-R137 PolarHBondContact OE1-NE 2.97Å; E133-R137 IonicContact OE1-NH2 3.81Å; E133-R137 PolarHBondContact OE1-NH2 3.35Å
134F92.7Very high91Very high0 Ų042 Ų420%021%0.208CC..Hα-helixtrans-59.1-50.8174.7173-121.3000111.8I123 I125 T130 V131 E132 A136 R137 L138 I144 I156 V160 I235 F297 V299I123-F134 HydrophobicContact CD1-CB 4.11Å; I123-F134 HydrophobicContact CD1-CD2 3.99Å; I125-F134 HydrophobicContact CD1-CB 3.61Å; I125-F134 HydrophobicContact CD1-CD1 3.65Å; I125-F134 HydrophobicContact CD1-CD2 3.51Å; I125-F134 HydrophobicContact CD1-CE1 4.13Å; I125-F134 HydrophobicContact CD1-CE2 3.99Å; I125-F134 HydrophobicContact CD1-CG 3.29Å; I125-F134 HydrophobicContact CD1-CZ 4.26Å; I125-F134 HydrophobicContact CG1-CB 4.08Å; I125-F134 HydrophobicContact CG1-CG 4.28Å; T130-F134 WeakPolarHBondContact O-CB 3.38Å; T130-F134 PolarHBondContact O-N 3.2Å; V131-F134 WeakPolarHBondContact O-CB 3.4Å; V131-F134 PolarHBondContact O-N 3.44Å; E132-F134 VanDerWaalsContact C-N 3.34Å; E132-F134 PolarHBondContact O-N 2.85Å; F134-A136 VanDerWaalsContact C-N 3.35Å; F134-A136 PolarHBondContact O-N 2.81Å; F134-R137 PolarHBondContact O-N 3.46Å; F134-L138 HydrophobicContact CE1-CD2 3.95Å; F134-L138 HydrophobicContact CE2-CB 4.49Å; F134-L138 HydrophobicContact CE2-CD2 4.35Å; F134-L138 HydrophobicContact CZ-CD2 3.79Å; F134-L138 WeakPolarHBondContact O-CB 3.05Å; F134-L138 PolarHBondContact O-N 3.46Å; F134-I144 HydrophobicContact CE2-CD1 4.25Å; F134-I144 HydrophobicContact CZ-CD1 4.39Å; F134-I156 HydrophobicContact CZ-CG2 4.02Å; F134-V160 HydrophobicContact CE1-CG2 3.87Å; F134-V160 HydrophobicContact CZ-CG2 3.63Å; F134-I235 HydrophobicContact CD1-CG2 4.26Å; F134-I235 HydrophobicContact CE1-CG2 4.06Å; F134-F297 AromaticContact CD2-CE2 3.71Å; F134-F297 HydrophobicContact CD2-CE2 3.71Å; F134-F297 AromaticContact CD2-CZ 3.78Å; F134-F297 HydrophobicContact CD2-CZ 3.78Å; F134-F297 AromaticContact CE2-CE2 3.82Å; F134-F297 HydrophobicContact CE2-CE2 3.82Å; F134-F297 AromaticContact CE2-CZ 3.79Å; F134-F297 HydrophobicContact CE2-CZ 3.79Å; F134-V299 HydrophobicContact CD2-CG2 4.13Å; F134-V299 HydrophobicContact CE2-CG2 3.78Å
135G91.9Very high91.3Very high12 Ų1241.8 Ų41.812%0.12421%0.205CC..Hα-helixtrans-60.3-43178.100000112.4V131 E132 R137 L138 K139V131-G135 PolarHBondContact O-N 3.07Å; E132-G135 PolarHBondContact O-N 3.22Å; G135-R137 PolarHBondContact O-N 2.88Å; G135-L138 PolarHBondContact O-N 3.38Å; G135-K139 PolarHBondContact O-N 2.86Å; G135-K139 VanDerWaalsContact O-N 3.1Å
136A92.2Very high91.7Very high60 Ų6041.5 Ų41.550%0.49620%0.204SC..Hα-helixtrans-61.1-43.1178.200000112.7E132 E133 F134E132-A136 WeakPolarHBondContact O-CB 3.27Å; E132-A136 PolarHBondContact O-N 3.34Å; E133-A136 PolarHBondContact O-N 3.03Å; F134-A136 VanDerWaalsContact C-N 3.35Å; F134-A136 PolarHBondContact O-N 2.81Å
137R94.6Very high92.3Very high74 Ų7440.5 Ų40.528%0.27920%0.201SC..Hα-helixtrans-70.2-42.8175.5-69.8-179-175.6-1412.6112.2P120 I123 E133 F134 G135 K139 N140 A141 F297P120-R137 PolarHBondContact O-NH1 3.15Å; P120-R137 PolarHBondContact O-NH2 2.82Å; I123-R137 VanDerWaalsContact CG2-CZ 3.46Å; E133-R137 WeakPolarHBondContact O-CG 3.38Å; E133-R137 PolarHBondContact O-N 2.99Å; E133-R137 IonicContact OE1-CZ 2.73Å; E133-R137 IonicContact OE1-NE 3.54Å; E133-R137 PolarHBondContact OE1-NE 2.97Å; E133-R137 IonicContact OE1-NH2 3.81Å; E133-R137 PolarHBondContact OE1-NH2 3.35Å; F134-R137 PolarHBondContact O-N 3.46Å; G135-R137 PolarHBondContact O-N 2.88Å; R137-K139 VanDerWaalsContact C-N 3.28Å; R137-K139 PolarHBondContact O-N 2.79Å; R137-N140 PolarHBondContact O-N 2.87Å; R137-A141 PolarHBondContact O-N 2.82Å; R137-F297 HydrophobicContact CB-CD1 3.95Å; R137-F297 HydrophobicContact CB-CE1 3.55Å; R137-F297 HydrophobicContact CB-CZ 3.89Å
138L95.8Very high92.8Very high0 Ų040.6 Ų40.60%020%0.204CC..Hα-helixtrans-61.1-38-175.6-177.362.6000111.7F134 G135 N140 A141 I144 V160 V163 I235 G237 F297F134-L138 HydrophobicContact CE1-CD2 3.95Å; F134-L138 HydrophobicContact CE2-CB 4.49Å; F134-L138 HydrophobicContact CE2-CD2 4.35Å; F134-L138 HydrophobicContact CZ-CD2 3.79Å; F134-L138 WeakPolarHBondContact O-CB 3.05Å; F134-L138 PolarHBondContact O-N 3.46Å; G135-L138 PolarHBondContact O-N 3.38Å; L138-N140 PolarHBondContact O-N 2.72Å; L138-A141 HydrophobicContact CD1-CB 4.4Å; L138-A141 WeakPolarHBondContact O-CB 3.36Å; L138-A141 PolarHBondContact O-N 3Å; L138-I144 HydrophobicContact CD1-CD1 4.49Å; L138-I144 HydrophobicContact CD1-CG2 4.27Å; L138-V160 HydrophobicContact CD1-CG1 3.93Å; L138-V160 HydrophobicContact CD2-CB 4.47Å; L138-V160 HydrophobicContact CD2-CG1 3.67Å; L138-V160 HydrophobicContact CD2-CG2 4.04Å; L138-V160 HydrophobicContact CG-CG1 4.37Å; L138-V163 HydrophobicContact CD1-CB 4.23Å; L138-V163 HydrophobicContact CD1-CG1 4.23Å; L138-V163 HydrophobicContact CD1-CG2 4.1Å; L138-I235 VanDerWaalsContact CD2-C 3.43Å; L138-I235 HydrophobicContact CD2-CB 4Å; L138-G237 WeakPolarHBondContact O-CA 3.29Å; L138-F297 HydrophobicContact CB-CZ 4.37Å
139K94.5Very high93.4Very high133 Ų13340.3 Ų40.358%0.57820%0.202SC*.THydrogen-bonded Turntrans-47.4-34.3180-175.1171.3-177.3165.30115G135 R137 T236G135-K139 PolarHBondContact O-N 2.86Å; G135-K139 VanDerWaalsContact O-N 3.1Å; R137-K139 VanDerWaalsContact C-N 3.28Å; R137-K139 PolarHBondContact O-N 2.79Å; K139-T236 WeakPolarHBondContact CA-O 3.46Å
140N93.7Very high93.8Very high125 Ų12538.1 Ų38.167%0.66820%0.196SC*.THydrogen-bonded Turntrans-108-2.4179.4-61.9-57.8000113.3R137 L138R137-N140 PolarHBondContact O-N 2.87Å; L138-N140 PolarHBondContact O-N 2.72Å
141A97.5Very high93.8Very high1 Ų137 Ų371%0.00819%0.191CC..  trans-80.2138.5-17800000111R137 L138 I144 V163 A238 D296 F297R137-A141 PolarHBondContact O-N 2.82Å; L138-A141 HydrophobicContact CD1-CB 4.4Å; L138-A141 WeakPolarHBondContact O-CB 3.36Å; L138-A141 PolarHBondContact O-N 3Å; A141-I144 HydrophobicContact CB-CG2 4.15Å; A141-V163 HydrophobicContact CB-CG2 4.44Å; A141-A238 WeakPolarHBondContact O-CB 3.46Å; A141-A238 PolarHBondContact O-N 3.43Å; A141-D296 WeakPolarHBondContact CA-OD2 3.4Å; A141-D296 HydrophobicContact CB-CB 3.94Å; A141-F297 HydrophobicContact CB-CD1 4.28Å; A141-F297 HydrophobicContact CB-CE1 3.74Å
142R97.5Very high94Very high115 Ų11539.3 Ų39.343%0.43420%0.203SC..SBendtrans-101.8-29.9173.7-60.5178.8-172.1-164.5-0.6111V163 E164 A238 L239 I276 W281 D296R142-V163 VanDerWaalsContact C-CG2 3.42Å; R142-V163 WeakPolarHBondContact O-CG2 3.43Å; R142-E164 WeakPolarHBondContact O-CB 3.42Å; R142-E164 PolarHBondContact O-N 3.37Å; R142-A238 HydrophobicContact CG-CB 4.2Å; R142-L239 HydrophobicContact CB-CD2 3.93Å; R142-L239 HydrophobicContact CB-CG 4.19Å; R142-L239 HydrophobicContact CG-CD2 3.92Å; R142-L239 VanDerWaalsContact O-CD1 3.24Å; R142-L239 WeakPolarHBondContact O-CD1 3.39Å; R142-I276 HydrophobicContact CB-CD1 3.68Å; R142-I276 HydrophobicContact CG-CD1 4.32Å; R142-W281 HydrophobicContact CB-CH2 4.36Å; R142-W281 HydrophobicContact CB-CZ3 4.38Å; R142-D296 PolarHBondContact N-OD2 2.98Å
143R98Very high94.3Very high2 Ų233.9 Ų33.91%0.00818%0.177CC..EExtended strand (participates in β ladder)trans-144134.8177.2-175.7-173.3-72.2170.42111.4E164 I166 E268 L271 I276 W281 G294 C295 D296R143-E164 CarbonylContact C-O 3.58Å; R143-E164 VanDerWaalsContact CA-O 3.23Å; R143-E164 WeakPolarHBondContact CA-O 3.18Å; R143-E164 HydrophobicContact CB-CB 3.92Å; R143-E164 HydrophobicContact CG-CB 3.84Å; R143-E164 IonicContact CZ-OE2 2.9Å; R143-E164 IonicContact NE-OE2 3.7Å; R143-E164 PolarHBondContact NE-OE2 2.87Å; R143-E164 IonicContact NH2-OE2 3.53Å; R143-E164 PolarHBondContact NH2-OE2 2.81Å; R143-I166 HydrophobicContact CG-CD1 4.26Å; R143-E268 IonicContact NH1-OE1 2.83Å; R143-E268 PolarHBondContact NH1-OE1 2.78Å; R143-L271 VanDerWaalsContact NH1-CD1 3.28Å; R143-I276 PolarHBondContact NH2-O 3.44Å; R143-W281 HydrophobicContact CB-CH2 3.41Å; R143-W281 VanDerWaalsContact CB-CH2 3.41Å; R143-W281 HydrophobicContact CB-CZ2 4.21Å; R143-W281 HydrophobicContact CB-CZ3 3.66Å; R143-W281 HydrophobicContact CG-CH2 4.41Å; R143-G294 WeakPolarHBondContact CD-O 3.24Å; R143-G294 PolarHBondContact NH1-O 3.35Å; R143-G294 VanDerWaalsContact NH1-O 3.15Å; R143-C295 HydrophobicContact CB-CB 4.44Å; R143-C295 HydrophobicContact CG-CB 4.06Å; R143-C295 WeakPolarHBondContact O-CB 3.23Å; R143-D296 PolarHBondContact N-OD2 2.71Å; R143-D296 PolarHBondContact O-N 3.48Å
144I98.4Very high94.4Very high0 Ų030 Ų300%016%0.159CC..EExtended strand (participates in β ladder)trans-122.1154.5169.963.6171.6000110.2F134 L138 A141 V146 I156 V163 E164 I165 I166 F297F134-I144 HydrophobicContact CE2-CD1 4.25Å; F134-I144 HydrophobicContact CZ-CD1 4.39Å; L138-I144 HydrophobicContact CD1-CD1 4.49Å; L138-I144 HydrophobicContact CD1-CG2 4.27Å; A141-I144 HydrophobicContact CB-CG2 4.15Å; I144-V146 HydrophobicContact CD1-CG2 3.99Å; I144-V146 HydrophobicContact CG1-CG2 4.45Å; I144-I156 HydrophobicContact CD1-CG2 4.41Å; I144-V163 HydrophobicContact CD1-CG1 4.46Å; I144-V163 HydrophobicContact CG1-CG1 4.33Å; I144-V163 HydrophobicContact CG2-CG2 4.37Å; I144-E164 PolarHBondContact N-O 3.01Å; I144-I165 HydrophobicContact CD1-CG1 4.27Å; I144-I165 HydrophobicContact CG1-CG1 4.06Å; I144-I165 HydrophobicContact CG1-CG2 4.4Å; I144-I166 PolarHBondContact O-N 3.31Å; I144-F297 WeakPolarHBondContact CA-O 3.3Å; I144-F297 HydrophobicContact CG2-CD1 3.99Å; I144-F297 HydrophobicContact CG2-CD2 4.38Å; I144-F297 HydrophobicContact CG2-CE1 3.52Å; I144-F297 HydrophobicContact CG2-CE2 3.95Å; I144-F297 HydrophobicContact CG2-CG 4.4Å; I144-F297 HydrophobicContact CG2-CZ 3.51Å
145V98.5Very high94.3Very high0 Ų030.4 Ų30.40%016%0.161CC..EExtended strand (participates in β ladder)trans-105.6126.8163.8177.30000108.4V147 I166 A168 I285 V293 C295 F297 V298 V299V145-V147 HydrophobicContact CG1-CG2 3.78Å; V145-I166 CarbonylContact C-O 3.58Å; V145-I166 VanDerWaalsContact CA-O 3.26Å; V145-I166 WeakPolarHBondContact CA-O 3.39Å; V145-I166 WeakPolarHBondContact CG1-O 3.43Å; V145-I166 HydrophobicContact CG2-CB 4.17Å; V145-A168 HydrophobicContact CG1-CB 4.36Å; V145-I285 HydrophobicContact CB-CD1 3.84Å; V145-I285 HydrophobicContact CG1-CD1 3.23Å; V145-I285 HydrophobicContact CG2-CD1 3.62Å; V145-I285 HydrophobicContact CG2-CG1 4.21Å; V145-V293 HydrophobicContact CG2-CG1 3.88Å; V145-C295 HydrophobicContact CG2-CB 3.9Å; V145-C295 VanDerWaalsContact CG2-SG 3.58Å; V145-F297 PolarHBondContact N-O 3.45Å; V145-V298 HydrophobicContact CB-CG1 4.3Å; V145-V298 HydrophobicContact CB-CG2 4.38Å; V145-V298 HydrophobicContact CG1-CG1 4.44Å; V145-V298 CarbonylContact O-C 3.51Å; V145-V298 WeakPolarHBondContact O-CA 3.27Å; V145-V299 PolarHBondContact O-N 2.85Å
146V98.2Very high94.2Very high0 Ų029.9 Ų29.90%016%0.155CC..EExtended strand (participates in β ladder)trans-100.2122.7169.6179.80000108.3I144 A153 I156 V157 I165 I166 W167 A168 V299I144-V146 HydrophobicContact CD1-CG2 3.99Å; I144-V146 HydrophobicContact CG1-CG2 4.45Å; V146-A153 HydrophobicContact CG1-CB 3.84Å; V146-I156 HydrophobicContact CG2-CG2 3.7Å; V146-V157 HydrophobicContact CB-CG2 4.33Å; V146-V157 HydrophobicContact CG1-CG2 4.34Å; V146-V157 HydrophobicContact CG2-CG2 4.36Å; V146-I165 HydrophobicContact CB-CG2 4.31Å; V146-I165 HydrophobicContact CG2-CG2 3.74Å; V146-I166 PolarHBondContact N-O 2.91Å; V146-W167 WeakPolarHBondContact O-CA 3.47Å; V146-A168 PolarHBondContact O-N 3.04Å; V146-V299 HydrophobicContact CG2-CB 4.41Å
147V97.9Very high94.3Very high10 Ų1027 Ų276%0.06113%0.132CC..EExtended strand (participates in β ladder)trans-112.4118179.9-174.50000109.2I116 V145 A168 V252 V298 V299 A301 T302I116-V147 HydrophobicContact CD1-CB 4.16Å; I116-V147 HydrophobicContact CD1-CG1 4.22Å; I116-V147 HydrophobicContact CD1-CG2 3.9Å; I116-V147 HydrophobicContact CG2-CG1 4.39Å; V145-V147 HydrophobicContact CG1-CG2 3.78Å; V147-A168 HydrophobicContact CG2-CB 4.35Å; V147-V252 HydrophobicContact CB-CG2 4.42Å; V147-V252 HydrophobicContact CG1-CG2 3.91Å; V147-V252 HydrophobicContact CG2-CG2 3.61Å; V147-V298 HydrophobicContact CG2-CG1 3.67Å; V147-V299 PolarHBondContact N-O 2.76Å; V147-A301 CarbonylContact O-C 3.51Å; V147-A301 VanDerWaalsContact O-C 3.31Å; V147-A301 WeakPolarHBondContact O-CA 3.25Å; V147-A301 PolarHBondContact O-N 3.48Å; V147-T302 HydrophobicContact CB-CG2 4.44Å; V147-T302 HydrophobicContact CG1-CG2 3.87Å; V147-T302 WeakPolarHBondContact O-CG2 3.08Å
148G94.4Very high94Very high10 Ų1023.5 Ų23.510%0.10312%0.118CC..  trans133.8163.8-177.600000111.9A153 W167 A168 A301G148-A153 WeakPolarHBondContact O-CB 3.23Å; G148-W167 PolarHBondContact O-NE1 2.98Å; G148-A168 PolarHBondContact N-O 2.73Å; G148-A301 WeakPolarHBondContact CA-O 3.24Å
149N93.2Very high93.6Very high12 Ų1225.6 Ų25.66%0.06413%0.128CC..  trans-136.423.6-173.7-150.531.3000112.8W167 V169 H171 S173 I174 S175 A176N149-W167 WeakPolarHBondContact OD1-CZ2 3.42Å; N149-V169 HydrophobicContact CB-CB 4.35Å; N149-V169 HydrophobicContact CB-CG1 4.22Å; N149-V169 VanDerWaalsContact OD1-CG1 3.27Å; N149-V169 WeakPolarHBondContact OD1-CG1 3.38Å; N149-H171 PolarHBondContact ND2-ND1 3.37Å; N149-S173 PolarHBondContact ND2-O 3.25Å; N149-I174 WeakPolarHBondContact OD1-CA 3.33Å; N149-S175 VanDerWaalsContact CG-N 3.34Å; N149-S175 CarbonylContact O-C 3.17Å; N149-S175 WeakPolarHBondContact O-CA 3.41Å; N149-S175 PolarHBondContact OD1-N 3.34Å; N149-A176 VanDerWaalsContact ND2-CB 3.25Å; N149-A176 WeakPolarHBondContact ND2-CB 3.36Å; N149-A176 PolarHBondContact ND2-N 3.41Å; N149-A176 VanDerWaalsContact ND2-N 3.11Å
150G90Very high93.5Very high17 Ų1719.3 Ų19.318%0.17510%0.101CC..SBendtrans-98.5-171178.600000112.9I152 A153 T154G150-I152 PolarHBondContact O-N 3.01Å; G150-A153 PolarHBondContact O-N 2.94Å; G150-T154 PolarHBondContact O-N 2.86Å; G150-T154 PolarHBondContact O-OG1 3.11Å
151G88.4Confident93.4Very high8 Ų814.9 Ų14.98%0.0828%0.08CC..Hα-helixtrans-53.9-55.2-179.200000112.6A153 T154 E155G151-A153 VanDerWaalsContact C-N 3.3Å; G151-A153 PolarHBondContact O-N 3.41Å; G151-T154 CarbonylContact O-C 3.6Å; G151-T154 WeakPolarHBondContact O-CA 3.37Å; G151-T154 WeakPolarHBondContact O-CB 3.36Å; G151-T154 PolarHBondContact O-N 2.96Å; G151-E155 WeakPolarHBondContact O-CB 3.37Å; G151-E155 WeakPolarHBondContact O-CG 3.4Å; G151-E155 PolarHBondContact O-N 2.75Å
152I89.3Confident93.3Very high50 Ų5016.8 Ų16.826%0.2569%0.09SC..Hα-helixtrans-53.5-45.5179-62.3170.1000112.1I125 G150 T154 I156 A301I125-I152 HydrophobicContact CB-CG2 4.41Å; G150-I152 PolarHBondContact O-N 3.01Å; I152-T154 PolarHBondContact O-N 2.93Å; I152-I156 HydrophobicContact CG2-CD1 3.67Å; I152-I156 HydrophobicContact CG2-CG1 4.46Å; I152-I156 WeakPolarHBondContact O-CB 3.01Å; I152-I156 VanDerWaalsContact O-CD1 3.31Å; I152-I156 WeakPolarHBondContact O-CD1 3.33Å; I152-I156 WeakPolarHBondContact O-CG1 3.46Å; I152-I156 PolarHBondContact O-N 3.33Å; I152-A301 HydrophobicContact CB-CB 4.37Å; I152-A301 HydrophobicContact CG2-CB 4Å
153A93Very high93.2Very high0 Ų011.3 Ų11.30%07%0.069CC..Hα-helixtrans-64.3-42.7179.100000111.6V146 G148 G150 G151 I156 V157 W167 A301V146-A153 HydrophobicContact CG1-CB 3.84Å; G148-A153 WeakPolarHBondContact O-CB 3.23Å; G150-A153 PolarHBondContact O-N 2.94Å; G151-A153 VanDerWaalsContact C-N 3.3Å; G151-A153 PolarHBondContact O-N 3.41Å; A153-I156 PolarHBondContact O-N 3.09Å; A153-V157 WeakPolarHBondContact O-CB 3.4Å; A153-V157 WeakPolarHBondContact O-CG2 3.37Å; A153-V157 PolarHBondContact O-N 2.91Å; A153-W167 HydrophobicContact CB-CZ2 4.44Å; A153-A301 HydrophobicContact CB-CB 3.78Å
154T92.3Very high93.2Very high0 Ų011.2 Ų11.20%07%0.069CC..Hα-helixtrans-65.4-45.6-180-52.90000111.1G150 G151 I152 V157 G158 W167 S175 F400 F401G150-T154 PolarHBondContact O-N 2.86Å; G150-T154 PolarHBondContact O-OG1 3.11Å; G151-T154 CarbonylContact O-C 3.6Å; G151-T154 WeakPolarHBondContact O-CA 3.37Å; G151-T154 WeakPolarHBondContact O-CB 3.36Å; G151-T154 PolarHBondContact O-N 2.96Å; I152-T154 PolarHBondContact O-N 2.93Å; T154-V157 PolarHBondContact O-N 2.96Å; T154-G158 PolarHBondContact O-N 3.44Å; T154-W167 HydrophobicContact CG2-CH2 4.49Å; T154-S175 WeakPolarHBondContact CB-OG 3.31Å; T154-S175 WeakPolarHBondContact CG2-OG 3.15Å; T154-S175 WeakPolarHBondContact OG1-CB 3.15Å; T154-S175 PolarHBondContact OG1-OG 3.38Å; T154-F400 HydrophobicContact CG2-CB 4.02Å; T154-F400 HydrophobicContact CG2-CD1 3.62Å; T154-F400 HydrophobicContact CG2-CD2 3.94Å; T154-F400 HydrophobicContact CG2-CE1 4.07Å; T154-F400 HydrophobicContact CG2-CE2 4.33Å; T154-F400 HydrophobicContact CG2-CG 3.59Å; T154-F400 HydrophobicContact CG2-CZ 4.41Å; T154-F401 HydrophobicContact CG2-CD2 4.48Å; T154-F401 HydrophobicContact CG2-CE2 3.61Å; T154-F401 HydrophobicContact CG2-CZ 4.04Å
155E90Very high93.2Very high9 Ų911.2 Ų11.24%0.0427%0.069CC..Hα-helixtrans-58.8-49.5175.7-75.1159.9-156.100110.9G151 V157 G158 E159 W229 I230 F400G151-E155 WeakPolarHBondContact O-CB 3.37Å; G151-E155 WeakPolarHBondContact O-CG 3.4Å; G151-E155 PolarHBondContact O-N 2.75Å; E155-V157 VanDerWaalsContact C-N 3.34Å; E155-V157 PolarHBondContact O-N 2.93Å; E155-G158 PolarHBondContact O-N 3.26Å; E155-E159 WeakPolarHBondContact O-CB 3.14Å; E155-E159 WeakPolarHBondContact O-CG 3.44Å; E155-E159 PolarHBondContact O-N 3.18Å; E155-W229 HydrophobicContact CB-CZ2 4.09Å; E155-W229 PolarHBondContact OE2-NE1 3.05Å; E155-I230 HydrophobicContact CB-CD1 4.1Å; E155-F400 HydrophobicContact CG-CD1 4.04Å; E155-F400 HydrophobicContact CG-CE1 3.93Å
156I91.5Very high93.1Very high1 Ų111.2 Ų11.21%0.0057%0.069CC..Hα-helixtrans-59-46.8177.5-69.8165000111.3I125 F134 I144 V146 I152 A153 G158 E159 V160 W229 V299I125-I156 HydrophobicContact CD1-CD1 3.7Å; F134-I156 HydrophobicContact CZ-CG2 4.02Å; I144-I156 HydrophobicContact CD1-CG2 4.41Å; V146-I156 HydrophobicContact CG2-CG2 3.7Å; I152-I156 HydrophobicContact CG2-CD1 3.67Å; I152-I156 HydrophobicContact CG2-CG1 4.46Å; I152-I156 WeakPolarHBondContact O-CB 3.01Å; I152-I156 VanDerWaalsContact O-CD1 3.31Å; I152-I156 WeakPolarHBondContact O-CD1 3.33Å; I152-I156 WeakPolarHBondContact O-CG1 3.46Å; I152-I156 PolarHBondContact O-N 3.33Å; A153-I156 PolarHBondContact O-N 3.09Å; I156-G158 VanDerWaalsContact C-N 3.31Å; I156-G158 PolarHBondContact O-N 2.84Å; I156-E159 PolarHBondContact O-N 3.48Å; I156-V160 HydrophobicContact CG2-CG2 3.84Å; I156-V160 VanDerWaalsContact O-CB 3.27Å; I156-V160 WeakPolarHBondContact O-CB 3.3Å; I156-V160 WeakPolarHBondContact O-CG2 3.18Å; I156-V160 PolarHBondContact O-N 2.87Å; I156-W229 HydrophobicContact CG1-CH2 3.79Å; I156-W229 HydrophobicContact CG1-CZ2 4.06Å; I156-V299 HydrophobicContact CD1-CG1 3.84Å
157V93Very high93.1Very high0 Ų011.2 Ų11.20%07%0.069CC..Hα-helixtrans-64.6-38.1-179.7171.60000111.5V146 A153 T154 E155 I165 W167 L191 V244V146-V157 HydrophobicContact CB-CG2 4.33Å; V146-V157 HydrophobicContact CG1-CG2 4.34Å; V146-V157 HydrophobicContact CG2-CG2 4.36Å; A153-V157 WeakPolarHBondContact O-CB 3.4Å; A153-V157 WeakPolarHBondContact O-CG2 3.37Å; A153-V157 PolarHBondContact O-N 2.91Å; T154-V157 PolarHBondContact O-N 2.96Å; E155-V157 VanDerWaalsContact C-N 3.34Å; E155-V157 PolarHBondContact O-N 2.93Å; V157-I165 HydrophobicContact CG2-CG2 4.02Å; V157-W167 HydrophobicContact CB-CD2 4.47Å; V157-W167 HydrophobicContact CB-CE3 4.21Å; V157-W167 HydrophobicContact CB-CZ3 4.34Å; V157-W167 HydrophobicContact CG1-CD2 4.41Å; V157-W167 HydrophobicContact CG1-CE3 3.77Å; V157-W167 HydrophobicContact CG1-CZ3 3.98Å; V157-W167 HydrophobicContact CG2-CB 4.21Å; V157-W167 HydrophobicContact CG2-CD2 3.66Å; V157-W167 HydrophobicContact CG2-CE3 3.88Å; V157-W167 HydrophobicContact CG2-CG 3.82Å; V157-W167 HydrophobicContact CG2-CZ3 4.38Å; V157-L191 HydrophobicContact CG1-CD2 3.85Å; V157-V244 HydrophobicContact CG1-CG1 3.8Å; V157-V244 HydrophobicContact CG1-CG2 4.11Å
158G89.6Confident93Very high0 Ų010.9 Ų10.90%07%0.067CC..Hα-helixtrans-75.1-30-179.600000114.5T154 E155 I156 R242T154-G158 PolarHBondContact O-N 3.44Å; E155-G158 PolarHBondContact O-N 3.26Å; I156-G158 VanDerWaalsContact C-N 3.31Å; I156-G158 PolarHBondContact O-N 2.84Å; G158-R242 PolarHBondContact O-NH1 2.76Å; G158-R242 PolarHBondContact O-NH2 3.01Å
159E87.3Confident93.1Very high45 Ų4510.4 Ų10.421%0.216%0.062CC..Hα-helixtrans-112.9-27.7-164.7-61.1-59.3143.900114.7E155 I156 S161 N195 I230 I235E155-E159 WeakPolarHBondContact O-CB 3.14Å; E155-E159 WeakPolarHBondContact O-CG 3.44Å; E155-E159 PolarHBondContact O-N 3.18Å; I156-E159 PolarHBondContact O-N 3.48Å; E159-S161 PolarHBondContact O-N 3.25Å; E159-N195 PolarHBondContact OE1-ND2 2.86Å; E159-N195 PolarHBondContact OE2-ND2 3.22Å; E159-I230 HydrophobicContact CB-CD1 4.05Å; E159-I230 HydrophobicContact CB-CG1 3.86Å; E159-I230 HydrophobicContact CB-CG2 3.94Å; E159-I230 HydrophobicContact CG-CD1 3.6Å; E159-I230 HydrophobicContact CG-CG1 3.96Å; E159-I230 HydrophobicContact CG-CG2 4.22Å; E159-I235 HydrophobicContact CB-CD1 3.71Å; E159-I235 WeakPolarHBondContact O-CD1 3.41Å
160V91.2Very high93.1Very high0 Ų017 Ų170%09%0.091CC..  trans-62.5138.1176.5170.40000109.7F134 L138 I156 V163 I165 I235 R242F134-V160 HydrophobicContact CE1-CG2 3.87Å; F134-V160 HydrophobicContact CZ-CG2 3.63Å; L138-V160 HydrophobicContact CD1-CG1 3.93Å; L138-V160 HydrophobicContact CD2-CB 4.47Å; L138-V160 HydrophobicContact CD2-CG1 3.67Å; L138-V160 HydrophobicContact CD2-CG2 4.04Å; L138-V160 HydrophobicContact CG-CG1 4.37Å; I156-V160 HydrophobicContact CG2-CG2 3.84Å; I156-V160 VanDerWaalsContact O-CB 3.27Å; I156-V160 WeakPolarHBondContact O-CB 3.3Å; I156-V160 WeakPolarHBondContact O-CG2 3.18Å; I156-V160 PolarHBondContact O-N 2.87Å; V160-V163 HydrophobicContact CG1-CB 4.37Å; V160-V163 HydrophobicContact CG1-CG1 3.4Å; V160-I165 HydrophobicContact CB-CD1 4.13Å; V160-I165 HydrophobicContact CG1-CD1 4.34Å; V160-I235 WeakPolarHBondContact CA-O 3.46Å; V160-I235 HydrophobicContact CG2-CB 4.37Å; V160-I235 HydrophobicContact CG2-CD1 4.4Å; V160-R242 VanDerWaalsContact O-CD 3.23Å; V160-R242 WeakPolarHBondContact O-CD 3.44Å; V160-R242 PolarHBondContact O-NH1 2.97Å
161S91.8Very high93.2Very high32 Ų3220.7 Ų20.722%0.22410%0.103CC..BIsolated β-bridgetrans-111.2161.3177.848.20000111.1E159 V163 I235 T236 G237E159-S161 PolarHBondContact O-N 3.25Å; S161-V163 VanDerWaalsContact C-N 3.32Å; S161-V163 PolarHBondContact O-N 3.43Å; S161-I235 PolarHBondContact N-O 3.3Å; S161-I235 PolarHBondContact OG-O 3.31Å; S161-T236 WeakPolarHBondContact OG-CA 3.47Å; S161-T236 WeakPolarHBondContact OG-CB 3.36Å; S161-T236 PolarHBondContact OG-OG1 2.8Å; S161-G237 PolarHBondContact O-N 2.96Å
162N95Very high93.3Very high41 Ų4127.4 Ų27.422%0.21913%0.132CC..SBendtrans59.534.8163.9-67.110.4000115.6T236 G237 A238 L239 E240N162-T236 HydrophobicContact CB-CG2 3.68Å; N162-T236 WeakPolarHBondContact ND2-CG2 3.13Å; N162-G237 WeakPolarHBondContact CB-O 3.42Å; N162-G237 CarbonylContact O-C 3.45Å; N162-G237 WeakPolarHBondContact O-CA 3.4Å; N162-A238 PolarHBondContact O-N 2.87Å; N162-L239 WeakPolarHBondContact CB-O 3.38Å; N162-L239 VanDerWaalsContact CG-O 3.31Å; N162-L239 PolarHBondContact ND2-O 3.15Å; N162-L239 WeakPolarHBondContact O-CA 3.35Å; N162-L239 WeakPolarHBondContact O-CB 3.33Å; N162-L239 PolarHBondContact O-N 2.93Å; N162-E240 PolarHBondContact OD1-O 2.68Å
163V96.4Very high93.3Very high0 Ų026 Ų260%013%0.127CC..SBendtrans-145.6154.7177.481.70000110.6L138 A141 R142 I144 V160 S161 I165 R242 R243L138-V163 HydrophobicContact CD1-CB 4.23Å; L138-V163 HydrophobicContact CD1-CG1 4.23Å; L138-V163 HydrophobicContact CD1-CG2 4.1Å; A141-V163 HydrophobicContact CB-CG2 4.44Å; R142-V163 VanDerWaalsContact C-CG2 3.42Å; R142-V163 WeakPolarHBondContact O-CG2 3.43Å; I144-V163 HydrophobicContact CD1-CG1 4.46Å; I144-V163 HydrophobicContact CG1-CG1 4.33Å; I144-V163 HydrophobicContact CG2-CG2 4.37Å; V160-V163 HydrophobicContact CG1-CB 4.37Å; V160-V163 HydrophobicContact CG1-CG1 3.4Å; S161-V163 VanDerWaalsContact C-N 3.32Å; S161-V163 PolarHBondContact O-N 3.43Å; V163-I165 HydrophobicContact CG1-CD1 4.11Å; V163-I165 HydrophobicContact CG1-CG1 3.57Å; V163-R242 VanDerWaalsContact O-CA 3.29Å; V163-R242 WeakPolarHBondContact O-CA 3.48Å; V163-R243 PolarHBondContact O-N 2.67Å; V163-R243 VanDerWaalsContact O-N 3.08Å
164E97.4Very high93.2Very high0 Ų026 Ų260%013%0.127CC..EExtended strand (participates in β ladder)trans-78.6130.9162.5-76.9168-165.500110.2R142 R143 I144 L239 R243 F275 I276R142-E164 WeakPolarHBondContact O-CB 3.42Å; R142-E164 PolarHBondContact O-N 3.37Å; R143-E164 CarbonylContact C-O 3.58Å; R143-E164 VanDerWaalsContact CA-O 3.23Å; R143-E164 WeakPolarHBondContact CA-O 3.18Å; R143-E164 HydrophobicContact CB-CB 3.92Å; R143-E164 HydrophobicContact CG-CB 3.84Å; R143-E164 IonicContact CZ-OE2 2.9Å; R143-E164 IonicContact NE-OE2 3.7Å; R143-E164 PolarHBondContact NE-OE2 2.87Å; R143-E164 IonicContact NH2-OE2 3.53Å; R143-E164 PolarHBondContact NH2-OE2 2.81Å; I144-E164 PolarHBondContact N-O 3.01Å; E164-L239 HydrophobicContact CB-CD1 4.49Å; E164-L239 HydrophobicContact CG-CD1 3.85Å; E164-R243 CarbonylContact C-O 3.6Å; E164-R243 WeakPolarHBondContact CA-O 3.47Å; E164-R243 HydrophobicContact CG-CB 4.24Å; E164-R243 IonicContact OE1-CZ 2.71Å; E164-R243 IonicContact OE1-NE 3.11Å; E164-R243 PolarHBondContact OE1-NE 2.88Å; E164-R243 IonicContact OE1-NH2 2.7Å; E164-R243 PolarHBondContact OE1-NH2 2.95Å; E164-F275 HydrophobicContact CB-CD1 3.91Å; E164-F275 HydrophobicContact CB-CE1 3.7Å; E164-F275 HydrophobicContact CB-CZ 4.49Å; E164-F275 VanDerWaalsContact CD-CD1 3.45Å; E164-F275 HydrophobicContact CG-CD1 3.67Å; E164-F275 HydrophobicContact CG-CE1 3.77Å; E164-F275 HydrophobicContact CG-CG 4.17Å; E164-F275 HydrophobicContact CG-CZ 4.35Å; E164-F275 VanDerWaalsContact OE1-CA 3.25Å; E164-F275 WeakPolarHBondContact OE1-CA 3.4Å; E164-F275 WeakPolarHBondContact OE2-CD1 3.42Å; E164-I276 WeakPolarHBondContact OE1-CG2 3.43Å; E164-I276 PolarHBondContact OE1-N 2.92Å; E164-I276 PolarHBondContact OE2-N 3.41Å
165I97.9Very high93Very high0 Ų026 Ų260%013%0.127CC..EExtended strand (participates in β ladder)trans-118.2123176.4-53.1-179.9000107.9I144 V146 V157 V160 V163 R242 R243 V244 H245I144-I165 HydrophobicContact CD1-CG1 4.27Å; I144-I165 HydrophobicContact CG1-CG1 4.06Å; I144-I165 HydrophobicContact CG1-CG2 4.4Å; V146-I165 HydrophobicContact CB-CG2 4.31Å; V146-I165 HydrophobicContact CG2-CG2 3.74Å; V157-I165 HydrophobicContact CG2-CG2 4.02Å; V160-I165 HydrophobicContact CB-CD1 4.13Å; V160-I165 HydrophobicContact CG1-CD1 4.34Å; V163-I165 HydrophobicContact CG1-CD1 4.11Å; V163-I165 HydrophobicContact CG1-CG1 3.57Å; I165-R242 HydrophobicContact CD1-CG 4.44Å; I165-R243 PolarHBondContact N-O 3.26Å; I165-V244 HydrophobicContact CB-CG2 4.32Å; I165-V244 HydrophobicContact CD1-CG2 4.44Å; I165-V244 WeakPolarHBondContact O-CA 3.3Å; I165-H245 PolarHBondContact O-N 3.45Å
166I97.4Very high92.7Very high0 Ų026.4 Ų26.40%013%0.131CC..EExtended strand (participates in β ladder)trans-103.9109.3167.3-63.9167.5000107.1R143 I144 V145 V146 H245 E247 L271 F275 V293R143-I166 HydrophobicContact CG-CD1 4.26Å; I144-I166 PolarHBondContact O-N 3.31Å; V145-I166 CarbonylContact C-O 3.58Å; V145-I166 VanDerWaalsContact CA-O 3.26Å; V145-I166 WeakPolarHBondContact CA-O 3.39Å; V145-I166 WeakPolarHBondContact CG1-O 3.43Å; V145-I166 HydrophobicContact CG2-CB 4.17Å; V146-I166 PolarHBondContact N-O 2.91Å; I166-H245 CarbonylContact C-O 3.54Å; I166-H245 WeakPolarHBondContact CA-O 3.44Å; I166-H245 HydrophobicContact CG1-CB 4.48Å; I166-E247 HydrophobicContact CG2-CG 4.02Å; I166-L271 HydrophobicContact CD1-CD1 3.57Å; I166-L271 HydrophobicContact CD1-CD2 3.75Å; I166-L271 HydrophobicContact CD1-CG 4.33Å; I166-L271 HydrophobicContact CG1-CD2 4.4Å; I166-F275 HydrophobicContact CD1-CE1 4.46Å; I166-F275 HydrophobicContact CG1-CE1 3.98Å; I166-V293 HydrophobicContact CB-CG1 4.37Å; I166-V293 HydrophobicContact CD1-CB 4.45Å; I166-V293 HydrophobicContact CD1-CG1 3.16Å; I166-V293 HydrophobicContact CG1-CG1 4.33Å; I166-V293 HydrophobicContact CG2-CG1 4.23Å; I166-V293 HydrophobicContact CG2-CG2 4.5Å
167W97.5Very high92.2Very high0 Ų028.4 Ų28.40%015%0.148CC..EExtended strand (participates in β ladder)trans-95.8103-175.2-171.312.2000110.1V146 G148 N149 A153 T154 V157 V169 I174 L191 H245 I246 E247V146-W167 WeakPolarHBondContact O-CA 3.47Å; G148-W167 PolarHBondContact O-NE1 2.98Å; N149-W167 WeakPolarHBondContact OD1-CZ2 3.42Å; A153-W167 HydrophobicContact CB-CZ2 4.44Å; T154-W167 HydrophobicContact CG2-CH2 4.49Å; V157-W167 HydrophobicContact CB-CD2 4.47Å; V157-W167 HydrophobicContact CB-CE3 4.21Å; V157-W167 HydrophobicContact CB-CZ3 4.34Å; V157-W167 HydrophobicContact CG1-CD2 4.41Å; V157-W167 HydrophobicContact CG1-CE3 3.77Å; V157-W167 HydrophobicContact CG1-CZ3 3.98Å; V157-W167 HydrophobicContact CG2-CB 4.21Å; V157-W167 HydrophobicContact CG2-CD2 3.66Å; V157-W167 HydrophobicContact CG2-CE3 3.88Å; V157-W167 HydrophobicContact CG2-CG 3.82Å; V157-W167 HydrophobicContact CG2-CZ3 4.38Å; W167-V169 HydrophobicContact CD2-CG1 3.93Å; W167-V169 HydrophobicContact CG-CG1 3.93Å; W167-V169 HydrophobicContact CZ2-CG1 4.25Å; W167-V169 VanDerWaalsContact NE1-CG1 3.29Å; W167-I174 HydrophobicContact CD2-CG2 4.39Å; W167-I174 HydrophobicContact CE3-CB 4.29Å; W167-I174 HydrophobicContact CE3-CG2 3.65Å; W167-I174 HydrophobicContact CH2-CB 3.48Å; W167-I174 VanDerWaalsContact CH2-CB 3.48Å; W167-I174 HydrophobicContact CH2-CD1 4.24Å; W167-I174 HydrophobicContact CH2-CG1 4.4Å; W167-I174 HydrophobicContact CH2-CG2 3.8Å; W167-I174 HydrophobicContact CZ2-CB 4.26Å; W167-I174 HydrophobicContact CZ2-CG2 4.45Å; W167-I174 HydrophobicContact CZ3-CB 3.48Å; W167-I174 VanDerWaalsContact CZ3-CB 3.48Å; W167-I174 HydrophobicContact CZ3-CD1 3.83Å; W167-I174 HydrophobicContact CZ3-CG1 4.27Å; W167-I174 HydrophobicContact CZ3-CG2 3.33Å; W167-L191 HydrophobicContact CZ3-CD2 4.24Å; W167-H245 PolarHBondContact N-O 3.37Å; W167-I246 HydrophobicContact CB-CG1 4.31Å; W167-I246 HydrophobicContact CE3-CD1 4.24Å; W167-I246 HydrophobicContact CE3-CG1 4.11Å; W167-I246 WeakPolarHBondContact O-CA 3.35Å; W167-E247 PolarHBondContact O-N 2.84Å
168A97.3Very high91.7Very high3 Ų329 Ų293%0.02515%0.151CC..EExtended strand (participates in β ladder)trans-88.7113.2179.100000110.6V145 V146 V147 G148 L287V145-A168 HydrophobicContact CG1-CB 4.36Å; V146-A168 PolarHBondContact O-N 3.04Å; V147-A168 HydrophobicContact CG2-CB 4.35Å; G148-A168 PolarHBondContact N-O 2.73Å; A168-L287 HydrophobicContact CB-CD2 4.07Å
169V95.7Very high91.4Very high1 Ų129 Ų291%0.00615%0.151CC..  trans-122.6139.4-177.8-56.30000111.6N149 W167 H171 I246 E247 Y248 K249 C250N149-V169 HydrophobicContact CB-CB 4.35Å; N149-V169 HydrophobicContact CB-CG1 4.22Å; N149-V169 VanDerWaalsContact OD1-CG1 3.27Å; N149-V169 WeakPolarHBondContact OD1-CG1 3.38Å; W167-V169 HydrophobicContact CD2-CG1 3.93Å; W167-V169 HydrophobicContact CG-CG1 3.93Å; W167-V169 HydrophobicContact CZ2-CG1 4.25Å; W167-V169 VanDerWaalsContact NE1-CG1 3.29Å; V169-H171 VanDerWaalsContact C-N 3.28Å; V169-H171 PolarHBondContact O-N 3.43Å; V169-I246 HydrophobicContact CG2-CG2 4.02Å; V169-E247 PolarHBondContact N-O 3.34Å; V169-Y248 HydrophobicContact CG2-CD1 3.53Å; V169-Y248 HydrophobicContact CG2-CE1 4.11Å; V169-Y248 HydrophobicContact CG2-CG 4.17Å; V169-Y248 CarbonylContact O-C 3.53Å; V169-K249 PolarHBondContact O-N 3.33Å; V169-C250 CarbonylContact C-O 3.56Å; V169-C250 PolarHBondContact O-N 3.39Å
170K93.4Very high91.2Very high151 Ų15128.8 Ų28.866%0.65715%0.151SC*.SBendtrans-75.2-15.5177.6-71.9-176.4176.2-176.90113.9C250 A251K170-C250 WeakPolarHBondContact CA-O 3.47Å; K170-C250 VanDerWaalsContact CG-O 3.28Å; K170-C250 WeakPolarHBondContact CG-O 3.27Å; K170-C250 PolarHBondContact N-O 2.87Å; K170-A251 HydrophobicContact CG-CB 4.34Å
171H92.3Very high90.8Very high94 Ų9432 Ų3244%0.43518%0.177SC..SBendtrans-103174-169.2-56.186.5000111.5N149 V169 S173 A176 K249N149-H171 PolarHBondContact ND2-ND1 3.37Å; V169-H171 VanDerWaalsContact C-N 3.28Å; V169-H171 PolarHBondContact O-N 3.43Å; H171-S173 VanDerWaalsContact C-N 3.32Å; H171-A176 HydrophobicContact CB-CB 3.91Å; H171-K249 PolarHBondContact O-N 3.06Å
172E89.5Confident90.3Very high148 Ų14831.9 Ų31.969%0.69218%0.182SC*.SBendtrans-80.6-16.7175.2-39.8-157.7133.800112.7Y248 K249E172-Y248 WeakPolarHBondContact O-CD1 3.46Å; E172-K249 VanDerWaalsContact CD-CE 3.46Å; E172-K249 WeakPolarHBondContact OE1-CE 3.22Å; E172-K249 IonicContact OE1-NZ 2.75Å; E172-K249 PolarHBondContact OE1-NZ 3.41Å
173S90Very high89.8Confident21 Ų2130 Ų3015%0.14717%0.171CC..SBendtrans-130.5158179.3630000111.4N149 H171N149-S173 PolarHBondContact ND2-O 3.25Å; H171-S173 VanDerWaalsContact C-N 3.32Å
174I90.6Very high89.5Confident0 Ų030.1 Ų30.10%017%0.173CC..THydrogen-bonded Turntrans-75.9155.9173.559164.1000111.2N149 W167 A176 A184 F187 L188 L191 I246 Y248N149-I174 WeakPolarHBondContact OD1-CA 3.33Å; W167-I174 HydrophobicContact CD2-CG2 4.39Å; W167-I174 HydrophobicContact CE3-CB 4.29Å; W167-I174 HydrophobicContact CE3-CG2 3.65Å; W167-I174 HydrophobicContact CH2-CB 3.48Å; W167-I174 VanDerWaalsContact CH2-CB 3.48Å; W167-I174 HydrophobicContact CH2-CD1 4.24Å; W167-I174 HydrophobicContact CH2-CG1 4.4Å; W167-I174 HydrophobicContact CH2-CG2 3.8Å; W167-I174 HydrophobicContact CZ2-CB 4.26Å; W167-I174 HydrophobicContact CZ2-CG2 4.45Å; W167-I174 HydrophobicContact CZ3-CB 3.48Å; W167-I174 VanDerWaalsContact CZ3-CB 3.48Å; W167-I174 HydrophobicContact CZ3-CD1 3.83Å; W167-I174 HydrophobicContact CZ3-CG1 4.27Å; W167-I174 HydrophobicContact CZ3-CG2 3.33Å; I174-A176 PolarHBondContact O-N 2.86Å; I174-A184 HydrophobicContact CG1-CB 3.72Å; I174-A184 WeakPolarHBondContact O-CB 3.39Å; I174-F187 HydrophobicContact CD1-CB 4.35Å; I174-L188 HydrophobicContact CD1-CD2 3.75Å; I174-L188 HydrophobicContact CG1-CD2 4.21Å; I174-L191 HydrophobicContact CD1-CD2 4.33Å; I174-I246 HydrophobicContact CG2-CD1 3.67Å; I174-I246 HydrophobicContact CG2-CG1 4.44Å; I174-I246 HydrophobicContact CG2-CG2 4.1Å; I174-Y248 HydrophobicContact CG2-CE1 4Å
175S88Confident89Confident0 Ų036 Ų360%020%0.2CC..THydrogen-bonded Turntrans56.125.9173.7-51.60000114.1N149 T154 A177 F178 V179N149-S175 VanDerWaalsContact CG-N 3.34Å; N149-S175 CarbonylContact O-C 3.17Å; N149-S175 WeakPolarHBondContact O-CA 3.41Å; N149-S175 PolarHBondContact OD1-N 3.34Å; T154-S175 WeakPolarHBondContact CB-OG 3.31Å; T154-S175 WeakPolarHBondContact CG2-OG 3.15Å; T154-S175 WeakPolarHBondContact OG1-CB 3.15Å; T154-S175 PolarHBondContact OG1-OG 3.38Å; S175-A177 PolarHBondContact O-N 3.3Å; S175-F178 PolarHBondContact O-N 2.88Å; S175-V179 WeakPolarHBondContact O-CG2 3.46Å; S175-V179 PolarHBondContact O-N 2.8Å
176A84.9Confident88.6Confident17 Ų1736.8 Ų36.814%0.1420%0.204CC..THydrogen-bonded Turntrans-61.4-16.1-169.300000114.9N149 H171 I174 F178 V179 N412N149-A176 VanDerWaalsContact ND2-CB 3.25Å; N149-A176 WeakPolarHBondContact ND2-CB 3.36Å; N149-A176 PolarHBondContact ND2-N 3.41Å; N149-A176 VanDerWaalsContact ND2-N 3.11Å; H171-A176 HydrophobicContact CB-CB 3.91Å; I174-A176 PolarHBondContact O-N 2.86Å; A176-F178 VanDerWaalsContact C-N 3.3Å; A176-V179 VanDerWaalsContact CA-O 3.27Å; A176-V179 WeakPolarHBondContact CA-O 3.26Å; A176-N412 PolarHBondContact O-ND2 3.18Å
177A80.1Confident88.2Confident44 Ų4436.8 Ų36.836%0.36420%0.204SC..THydrogen-bonded Turntrans-74.4-21.2173.300000113.2S175S175-A177 PolarHBondContact O-N 3.3Å
178F81.5Confident87.7Confident13 Ų1339.1 Ų39.16%0.05722%0.216CC..THydrogen-bonded Turntrans-118.3-32.3-175.2-72.5-105.8000111.9S175 A176 M359 L361 F400 L407 F411S175-F178 PolarHBondContact O-N 2.88Å; A176-F178 VanDerWaalsContact C-N 3.3Å; F178-M359 HydrophobicContact CE1-CE 4.16Å; F178-M359 HydrophobicContact CE2-CE 3.97Å; F178-M359 HydrophobicContact CZ-CE 3.77Å; F178-L361 HydrophobicContact CE1-CD2 4.37Å; F178-L361 HydrophobicContact CZ-CD2 4.06Å; F178-F400 HydrophobicContact CB-CE2 3.91Å; F178-F400 HydrophobicContact CB-CZ 4.33Å; F178-F400 HydrophobicContact CD1-CE2 4.33Å; F178-F400 HydrophobicContact CD1-CZ 4.06Å; F178-F400 HydrophobicContact CG-CE2 4.16Å; F178-F400 HydrophobicContact CG-CZ 4.07Å; F178-L407 HydrophobicContact CB-CD1 4.05Å; F178-L407 HydrophobicContact CD1-CD1 3.37Å; F178-L407 HydrophobicContact CE1-CD1 4.13Å; F178-L407 HydrophobicContact CG-CD1 4.05Å; F178-L407 VanDerWaalsContact O-CD2 3.23Å; F178-L407 WeakPolarHBondContact O-CD2 3.49Å; F178-F411 VanDerWaalsContact O-CD2 3.3Å; F178-F411 WeakPolarHBondContact O-CD2 3.43Å; F178-F411 VanDerWaalsContact O-CE2 3.24Å; F178-F411 WeakPolarHBondContact O-CE2 3.39Å
179V84.2Confident87.3Confident0 Ų043.3 Ų43.30%024%0.243CC..  trans-136156.5-175.1-63.20000112S175 A176 A183 F187 V446 I448S175-V179 WeakPolarHBondContact O-CG2 3.46Å; S175-V179 PolarHBondContact O-N 2.8Å; A176-V179 VanDerWaalsContact CA-O 3.27Å; A176-V179 WeakPolarHBondContact CA-O 3.26Å; V179-A183 HydrophobicContact CB-CB 3.59Å; V179-A183 HydrophobicContact CG1-CB 3.95Å; V179-A183 HydrophobicContact CG2-CB 4.28Å; V179-F187 HydrophobicContact CG1-CE2 4.24Å; V179-F187 HydrophobicContact CG2-CE2 4.39Å; V179-V446 HydrophobicContact CG1-CG1 3.97Å; V179-I448 HydrophobicContact CG1-CD1 4.49Å
180D82.6Confident86.9Confident40 Ų4045.1 Ų45.121%0.21425%0.25CS..  trans-85.1-176.8175.166-3.7000111.9G182 A183 A184 Y432 K434D180-G182 VanDerWaalsContact C-N 3.25Å; D180-G182 PolarHBondContact O-N 3.07Å; D180-G182 PolarHBondContact OD1-N 3.24Å; D180-A183 PolarHBondContact O-N 3.4Å; D180-A183 PolarHBondContact OD1-N 2.96Å; D180-A184 VanDerWaalsContact O-CB 3.23Å; D180-A184 WeakPolarHBondContact O-CB 2.99Å; D180-A184 PolarHBondContact O-N 3.16Å; D180-Y432 PolarHBondContact OD1-OH 3.42Å; D180-K434 IonicContact OD1-NZ 2.79Å; D180-K434 WeakPolarHBondContact OD2-CD 3.45Å; D180-K434 WeakPolarHBondContact OD2-CE 3.29Å; D180-K434 IonicContact OD2-NZ 3.78Å; D180-K434 PolarHBondContact OD2-NZ 3.26Å
181A82.5Confident86.5Confident66 Ų6638.5 Ų38.555%0.54522%0.222SC..Hα-helixtrans-61.5-32178.800000113.2Q185A181-Q185 WeakPolarHBondContact O-CB 3.48Å; A181-Q185 PolarHBondContact O-N 3.34Å
182G82.4Confident85.9Confident31 Ų3138.5 Ų38.532%0.3223%0.225SC..Hα-helixtrans-66.9-51.1177.800000112.2D180 A184 Q185 F186D180-G182 VanDerWaalsContact C-N 3.25Å; D180-G182 PolarHBondContact O-N 3.07Å; D180-G182 PolarHBondContact OD1-N 3.24Å; G182-A184 VanDerWaalsContact C-N 3.34Å; G182-A184 PolarHBondContact O-N 3.2Å; G182-Q185 WeakPolarHBondContact O-CB 3.5Å; G182-Q185 PolarHBondContact O-N 2.93Å; G182-F186 PolarHBondContact O-N 3.02Å
183A85.3Confident85.2Confident0 Ų036.9 Ų36.90%022%0.216CC..Hα-helixtrans-68.3-33.2175.500000112.2V179 D180 Q185 F186 F187 Y432 V446 I448V179-A183 HydrophobicContact CB-CB 3.59Å; V179-A183 HydrophobicContact CG1-CB 3.95Å; V179-A183 HydrophobicContact CG2-CB 4.28Å; D180-A183 PolarHBondContact O-N 3.4Å; D180-A183 PolarHBondContact OD1-N 2.96Å; A183-Q185 VanDerWaalsContact C-N 3.28Å; A183-Q185 PolarHBondContact O-N 3.29Å; A183-F186 VanDerWaalsContact O-CB 3.31Å; A183-F186 WeakPolarHBondContact O-CB 3.47Å; A183-F186 PolarHBondContact O-N 3.37Å; A183-F186 VanDerWaalsContact O-N 3.15Å; A183-F187 VanDerWaalsContact O-CD2 3.26Å; A183-F187 WeakPolarHBondContact O-CD2 3.38Å; A183-F187 PolarHBondContact O-N 3.1Å; A183-Y432 HydrophobicContact CB-CD1 3.82Å; A183-Y432 HydrophobicContact CB-CE1 3.49Å; A183-Y432 VanDerWaalsContact CB-CE1 3.49Å; A183-Y432 HydrophobicContact CB-CE2 4.36Å; A183-Y432 HydrophobicContact CB-CG 4.39Å; A183-Y432 VanDerWaalsContact N-CZ 3.34Å; A183-Y432 PolarHBondContact N-OH 2.86Å; A183-V446 HydrophobicContact CB-CG1 4.42Å; A183-I448 HydrophobicContact CB-CD1 3.68Å
184A88.2Confident83.9Confident4 Ų440.9 Ų40.93%0.03323%0.232CC..Hα-helixtrans-58.6-41.9171.300000111.6I174 D180 G182 F186 F187 L188I174-A184 HydrophobicContact CG1-CB 3.72Å; I174-A184 WeakPolarHBondContact O-CB 3.39Å; D180-A184 VanDerWaalsContact O-CB 3.23Å; D180-A184 WeakPolarHBondContact O-CB 2.99Å; D180-A184 PolarHBondContact O-N 3.16Å; G182-A184 VanDerWaalsContact C-N 3.34Å; G182-A184 PolarHBondContact O-N 3.2Å; A184-F186 VanDerWaalsContact C-N 3.28Å; A184-F186 PolarHBondContact O-N 3.19Å; A184-F187 PolarHBondContact O-N 3.35Å; A184-F187 VanDerWaalsContact O-N 3.17Å; A184-L188 PolarHBondContact O-N 3.43Å
185Q87.8Confident82.4Confident122 Ų12244.1 Ų44.157%0.5725%0.249SC*.Hα-helixtrans-63.4-33.2176.9-172.46334.500112.5A181 G182 A183 F187 L188A181-Q185 WeakPolarHBondContact O-CB 3.48Å; A181-Q185 PolarHBondContact O-N 3.34Å; G182-Q185 WeakPolarHBondContact O-CB 3.5Å; G182-Q185 PolarHBondContact O-N 2.93Å; A183-Q185 VanDerWaalsContact C-N 3.28Å; A183-Q185 PolarHBondContact O-N 3.29Å; Q185-F187 VanDerWaalsContact C-N 3.28Å; Q185-F187 PolarHBondContact O-N 2.84Å; Q185-L188 PolarHBondContact O-N 3.4Å
186F88.6Confident80.6Confident18 Ų1849.6 Ų49.68%0.07928%0.283CS..Hα-helixtrans-60.8-36.9174.6177.6-92.5000112G182 A183 A184 P189 Y190 F403 I426 Y432 I448G182-F186 PolarHBondContact O-N 3.02Å; A183-F186 VanDerWaalsContact O-CB 3.31Å; A183-F186 WeakPolarHBondContact O-CB 3.47Å; A183-F186 PolarHBondContact O-N 3.37Å; A183-F186 VanDerWaalsContact O-N 3.15Å; A184-F186 VanDerWaalsContact C-N 3.28Å; A184-F186 PolarHBondContact O-N 3.19Å; F186-P189 WeakPolarHBondContact O-CD 3.47Å; F186-Y190 WeakPolarHBondContact O-CD2 2.81Å; F186-Y190 WeakPolarHBondContact O-CE2 3.45Å; F186-F403 HydrophobicContact CE1-CD1 4.06Å; F186-F403 HydrophobicContact CE1-CD2 4.04Å; F186-F403 HydrophobicContact CE1-CE1 4.07Å; F186-F403 HydrophobicContact CE1-CE2 4.05Å; F186-F403 HydrophobicContact CE1-CG 4.05Å; F186-F403 HydrophobicContact CE1-CZ 4.07Å; F186-F403 HydrophobicContact CZ-CD1 4.17Å; F186-F403 AromaticContact CZ-CE1 3.88Å; F186-F403 HydrophobicContact CZ-CE1 3.88Å; F186-F403 HydrophobicContact CZ-CZ 4.07Å; F186-I426 HydrophobicContact CD2-CG2 4.14Å; F186-Y432 HydrophobicContact CB-CD2 4.2Å; F186-I448 HydrophobicContact CD1-CG2 4.06Å; F186-I448 HydrophobicContact CE1-CG2 3.61Å; F186-I448 HydrophobicContact CZ-CG2 4.35Å
187F89.6Confident78.9Confident0 Ų057.4 Ų57.40%032%0.317CS..Hα-helixtrans-81.3-23.5-179.2-64.9-53.9000115I174 V179 A183 A184 Q185 P189 Y190 F400 F401 F403 V405 I448I174-F187 HydrophobicContact CD1-CB 4.35Å; V179-F187 HydrophobicContact CG1-CE2 4.24Å; V179-F187 HydrophobicContact CG2-CE2 4.39Å; A183-F187 VanDerWaalsContact O-CD2 3.26Å; A183-F187 WeakPolarHBondContact O-CD2 3.38Å; A183-F187 PolarHBondContact O-N 3.1Å; A184-F187 PolarHBondContact O-N 3.35Å; A184-F187 VanDerWaalsContact O-N 3.17Å; Q185-F187 VanDerWaalsContact C-N 3.28Å; Q185-F187 PolarHBondContact O-N 2.84Å; F187-P189 VanDerWaalsContact C-CD 3.45Å; F187-Y190 WeakPolarHBondContact O-CB 2.91Å; F187-Y190 PolarHBondContact O-N 2.71Å; F187-F400 HydrophobicContact CE1-CB 4.12Å; F187-F400 HydrophobicContact CE2-CB 4.46Å; F187-F400 HydrophobicContact CE2-CD2 4.29Å; F187-F400 HydrophobicContact CZ-CB 3.99Å; F187-F400 HydrophobicContact CZ-CD2 4.32Å; F187-F401 HydrophobicContact CB-CD2 3.65Å; F187-F401 HydrophobicContact CB-CE2 3.68Å; F187-F401 HydrophobicContact CB-CG 4.47Å; F187-F401 HydrophobicContact CD1-CB 4.24Å; F187-F401 AromaticContact CD1-CD2 3.43Å; F187-F401 HydrophobicContact CD1-CD2 3.43Å; F187-F401 VanDerWaalsContact CD1-CD2 3.43Å; F187-F401 HydrophobicContact CD1-CE2 4.2Å; F187-F401 HydrophobicContact CD1-CG 4.2Å; F187-F401 HydrophobicContact CD2-CD2 4.33Å; F187-F401 HydrophobicContact CD2-CE2 4.35Å; F187-F401 HydrophobicContact CE1-CD2 4.11Å; F187-F401 AromaticContact CG-CD2 3.55Å; F187-F401 HydrophobicContact CG-CD2 3.55Å; F187-F401 AromaticContact CG-CE2 3.84Å; F187-F401 HydrophobicContact CG-CE2 3.84Å; F187-F403 HydrophobicContact CD1-CD2 4.44Å; F187-F403 HydrophobicContact CE1-CB 4.32Å; F187-F403 HydrophobicContact CE1-CD2 4.18Å; F187-V405 HydrophobicContact CZ-CG2 3.89Å; F187-I448 HydrophobicContact CE1-CD1 4.39Å; F187-I448 HydrophobicContact CE1-CG2 3.91Å; F187-I448 HydrophobicContact CE2-CD1 3.77Å; F187-I448 HydrophobicContact CZ-CD1 3.52Å; F187-I448 HydrophobicContact CZ-CG1 4.1Å; F187-I448 HydrophobicContact CZ-CG2 3.9Å
188L88.4Confident77.3Confident48 Ų4861.6 Ų61.625%0.25134%0.338SS..G310 helixtrans-53-42.5-174.1-66.6-175.3000114.8I174 A184 Q185 Y190 L191 I246I174-L188 HydrophobicContact CD1-CD2 3.75Å; I174-L188 HydrophobicContact CG1-CD2 4.21Å; A184-L188 PolarHBondContact O-N 3.43Å; Q185-L188 PolarHBondContact O-N 3.4Å; L188-Y190 PolarHBondContact O-N 2.73Å; L188-Y190 VanDerWaalsContact O-N 3.12Å; L188-L191 HydrophobicContact CB-CD1 4.42Å; L188-L191 HydrophobicContact CD2-CD1 3.56Å; L188-L191 WeakPolarHBondContact O-CB 3.36Å; L188-L191 WeakPolarHBondContact O-CG 3.36Å; L188-L191 PolarHBondContact O-N 2.95Å; L188-I246 HydrophobicContact CD2-CD1 4.28Å
189P88.5Confident75.5Confident92 Ų9262.9 Ų62.960%0.59736%0.355SS*.G310 helixtrans-61.7-19.5177.5-23.736000114.2F186 F187F186-P189 WeakPolarHBondContact O-CD 3.47Å; F187-P189 VanDerWaalsContact C-CD 3.45Å
190Y86.8Confident73.4Confident38 Ų3869 Ų6915%0.14939%0.394CS..G310 helixtrans-93.8-10.9-176.9-57.4-85.6000113.3F186 F187 L188 N192 K193 F403 G429F186-Y190 WeakPolarHBondContact O-CD2 2.81Å; F186-Y190 WeakPolarHBondContact O-CE2 3.45Å; F187-Y190 WeakPolarHBondContact O-CB 2.91Å; F187-Y190 PolarHBondContact O-N 2.71Å; L188-Y190 PolarHBondContact O-N 2.73Å; L188-Y190 VanDerWaalsContact O-N 3.12Å; Y190-N192 VanDerWaalsContact C-N 3.26Å; Y190-N192 PolarHBondContact O-N 3.45Å; Y190-K193 HydrophobicContact CD1-CD 3.94Å; Y190-K193 HydrophobicContact CE1-CD 4.26Å; Y190-K193 PolarHBondContact O-N 3.28Å; Y190-K193 VanDerWaalsContact O-N 3.08Å; Y190-F403 AromaticContact CD1-CE2 3.95Å; Y190-F403 HydrophobicContact CD1-CE2 3.95Å; Y190-F403 HydrophobicContact CD1-CZ 4.43Å; Y190-F403 HydrophobicContact CD2-CE2 4.02Å; Y190-F403 AromaticContact CE1-CE2 3.82Å; Y190-F403 HydrophobicContact CE1-CE2 3.82Å; Y190-F403 AromaticContact CE1-CZ 3.84Å; Y190-F403 HydrophobicContact CE1-CZ 3.84Å; Y190-F403 AromaticContact CE2-CE2 3.89Å; Y190-F403 HydrophobicContact CE2-CE2 3.89Å; Y190-F403 HydrophobicContact CE2-CZ 4.08Å; Y190-F403 HydrophobicContact CG-CE2 4.07Å; Y190-F403 AromaticContact CZ-CE2 3.81Å; Y190-F403 AromaticContact CZ-CZ 3.66Å; Y190-G429 WeakPolarHBondContact OH-CA 3.43Å
191L84.8Confident71.4Confident12 Ų1273.7 Ų73.76%0.06341%0.413CS..THydrogen-bonded Turntrans-54-41.1-179-71.9171000113.1V157 W167 I174 L188 R242 V244 I246 F401V157-L191 HydrophobicContact CG1-CD2 3.85Å; W167-L191 HydrophobicContact CZ3-CD2 4.24Å; I174-L191 HydrophobicContact CD1-CD2 4.33Å; L188-L191 HydrophobicContact CB-CD1 4.42Å; L188-L191 HydrophobicContact CD2-CD1 3.56Å; L188-L191 WeakPolarHBondContact O-CB 3.36Å; L188-L191 WeakPolarHBondContact O-CG 3.36Å; L188-L191 PolarHBondContact O-N 2.95Å; L191-R242 VanDerWaalsContact O-CZ 3.27Å; L191-R242 PolarHBondContact O-NE 3.46Å; L191-R242 PolarHBondContact O-NH2 3.29Å; L191-V244 HydrophobicContact CB-CB 4.45Å; L191-V244 HydrophobicContact CD2-CG1 4.47Å; L191-I246 HydrophobicContact CD1-CD1 3.56Å; L191-F401 HydrophobicContact CD2-CE1 3.71Å; L191-F401 HydrophobicContact CD2-CZ 3.71Å
192N78.8Confident69.5Low95 Ų9574.6 Ų74.651%0.50840%0.404SS..THydrogen-bonded Turntrans-106.98.6-179.9-65.9-48.4000113.2Y190 R243 V244Y190-N192 VanDerWaalsContact C-N 3.26Å; Y190-N192 PolarHBondContact O-N 3.45Å; N192-R243 WeakPolarHBondContact OD1-CA 3.44Å; N192-V244 PolarHBondContact OD1-N 2.75Å
193K76Confident67.4Low113 Ų11382 Ų8249%0.49142%0.422SS..SBendtrans-87.2128175.1-162.7-177.7-179.2-172.30108.3Y190 R242Y190-K193 HydrophobicContact CD1-CD 3.94Å; Y190-K193 HydrophobicContact CE1-CD 4.26Å; Y190-K193 PolarHBondContact O-N 3.28Å; Y190-K193 VanDerWaalsContact O-N 3.08Å; K193-R242 PolarHBondContact O-NH2 3.16Å
194E63.5Low65.3Low105 Ų10585.4 Ų85.449%0.49144%0.44SS..  trans-68.1133.7170.5-73.4177.3-173.700109.4T196E194-T196 PolarHBondContact O-N 3.14Å
195N57.3Low62.7Low68 Ų6887 Ų8736%0.36445%0.45SS..  trans-62.7109.4168.7-81.2-15.8000107.5E159 E197E159-N195 PolarHBondContact OE1-ND2 2.86Å; E159-N195 PolarHBondContact OE2-ND2 3.22Å; N195-E197 VanDerWaalsContact C-N 3.34Å
196T50Low60.3Low116 Ų11689.4 Ų89.471%0.71246%0.455SS*.  trans-86.3-10.5-176.628.20000112.3E194 V198E194-T196 PolarHBondContact O-N 3.14Å; T196-V198 VanDerWaalsContact C-N 3.3Å; T196-V198 PolarHBondContact O-N 2.97Å
197E50Low57.8Low180 Ų18093 Ų9384%0.84148%0.478SS*.  trans-75.484.5173.8-67.5-164167.700110.4N195 G199N195-E197 VanDerWaalsContact C-N 3.34Å; E197-G199 PolarHBondContact O-N 2.8Å
198V46.4Very low55Low133 Ų133100 Ų10081%0.80651%0.511SS*.  trans-79.661.2163.6-165.70000107.9T196T196-V198 VanDerWaalsContact C-N 3.3Å; T196-V198 PolarHBondContact O-N 2.97Å
199G44.4Very low52.3Low40 Ų40106.5 Ų106.541%0.41254%0.539SS..  trans-62.2162.1164.600000110.2E197 K201E197-G199 PolarHBondContact O-N 2.8Å; G199-K201 PolarHBondContact O-N 2.98Å
200P39.4Very low49.6Very low127 Ų127105.7 Ų105.783%0.82553%0.533SS*.  trans-56.1113.9171.322.7-30.4000109.4K202P200-K202 PolarHBondContact O-N 2.74Å
201K41Very low46.9Very low140 Ų140108.7 Ų108.761%0.60956%0.559SS**  trans-63.6120.6175.7-65.7-172.7176.2-169.40109G199 R203G199-K201 PolarHBondContact O-N 2.98Å; K201-R203 VanDerWaalsContact C-N 3.34Å; K201-R203 PolarHBondContact O-N 3.21Å
202K42.5Very low44.3Very low85 Ų85116.2 Ų116.237%0.3760%0.6SS.*  trans-73.787.9175.8-61174.1-170.4164.90109.3D59 P200 L204 D228 E231D59-K202 IonicContact OD1-NZ 2.88Å; D59-K202 IonicContact OD2-NZ 2.94Å; D59-K202 PolarHBondContact OD2-NZ 3.5Å; P200-K202 PolarHBondContact O-N 2.74Å; K202-L204 PolarHBondContact O-N 3.49Å; K202-D228 IonicContact NZ-OD2 2.79Å; K202-D228 PolarHBondContact NZ-OD2 3.29Å; K202-E231 WeakPolarHBondContact CB-OE2 3.49Å; K202-E231 VanDerWaalsContact CG-OE2 3.3Å; K202-E231 WeakPolarHBondContact CG-OE2 3.3Å; K202-E231 PolarHBondContact N-OE2 2.78Å
203R38.8Very low42.1Very low185 Ų185120.5 Ų120.570%0.69862%0.616SS**  trans-85.595.3166.3-166.4175.9-176.7-175.24.5109.4K201 T205K201-R203 VanDerWaalsContact C-N 3.34Å; K201-R203 PolarHBondContact O-N 3.21Å; R203-T205 VanDerWaalsContact CG-OG1 3.26Å; R203-T205 WeakPolarHBondContact CG-OG1 3.42Å; R203-T205 PolarHBondContact NE-OG1 3.38Å
204L41.1Very low40.1Very low72 Ų72117.8 Ų117.838%0.37761%0.612SS.*  trans-95.522.6175.1-73.7167.2000113.2K202 Y206K202-L204 PolarHBondContact O-N 3.49Å; L204-Y206 PolarHBondContact O-N 2.76Å; L204-Y206 VanDerWaalsContact O-N 3.15Å
205T32.8Very low38.6Very low38 Ų38119.2 Ų119.223%0.23363%0.628CS.*  trans-75.5101.9172.22.50000109.8E62 R203 T207E62-T205 WeakPolarHBondContact OE2-CG2 3.47Å; R203-T205 VanDerWaalsContact CG-OG1 3.26Å; R203-T205 WeakPolarHBondContact CG-OG1 3.42Å; R203-T205 PolarHBondContact NE-OG1 3.38Å; T205-T207 PolarHBondContact O-N 2.92Å
206Y38.5Very low37.6Very low173 Ų173118.4 Ų118.468%0.67863%0.631SS**  trans-84.270.9156.6-71.4-85.5000108.4L204 H208L204-Y206 PolarHBondContact O-N 2.76Å; L204-Y206 VanDerWaalsContact O-N 3.15Å; Y206-H208 PolarHBondContact O-N 2.91Å
207T34.7Very low36.8Very low93 Ų93122.1 Ų122.157%0.57164%0.637SS**  trans-72.588.6165.9-30.50000106.9T205 H209T205-T207 PolarHBondContact O-N 2.92Å; T207-H209 PolarHBondContact O-N 2.86Å; T207-H209 VanDerWaalsContact O-N 3.11Å
208H31.2Very low36.3Very low146 Ų146117.2 Ų117.268%0.67664%0.635SS**  trans-59.6116.6161.5-104.5-88.2000106.2Y206 V210Y206-H208 PolarHBondContact O-N 2.91Å; H208-V210 PolarHBondContact O-N 2.87Å
209H32.2Very low36.3Very low185 Ų185111.9 Ų111.986%0.85660%0.603SS**  trans-60.588.9160.4-79.4-75.3000106.9T207 S211T207-H209 PolarHBondContact O-N 2.86Å; T207-H209 VanDerWaalsContact O-N 3.11Å; H209-S211 PolarHBondContact O-N 3.45Å; H209-S211 VanDerWaalsContact O-N 3.11Å
210V31Very low36.7Very low76 Ų76118.3 Ų118.346%0.46162%0.623SS.*  trans-64.6114.3169.8178.50000105.7H208 D212H208-V210 PolarHBondContact O-N 2.87Å; V210-D212 PolarHBondContact O-N 3.35Å
211S29.8Very low37.6Very low100 Ų100115 Ų11570%0.69960%0.595SS**  trans-51.4107.9170.650.70000110.4H209 Q213H209-S211 PolarHBondContact O-N 3.45Å; H209-S211 VanDerWaalsContact O-N 3.11Å; S211-Q213 PolarHBondContact O-N 3.14Å
212D30.9Very low38.6Very low171 Ų171108.9 Ų108.991%0.91457%0.572SS**SBendtrans33.820.6152-74.2-16.8000121.7V210V210-D212 PolarHBondContact O-N 3.35Å
213Q32.3Very low40.2Very low184 Ų184106 Ų10686%0.8656%0.563SS**  trans-126.51.7177.2-66.8-167.413.100115.4S211S211-Q213 PolarHBondContact O-N 3.14Å
214S35Very low41.8Very low56 Ų5698.7 Ų98.739%0.39254%0.542SS..  trans-90.2111173.9178.50000110.3N40 A216N40-S214 PolarHBondContact ND2-OG 2.94Å; S214-A216 PolarHBondContact O-N 3.49Å
215T31.2Very low43.2Very low136 Ų13696.1 Ų96.183%0.83453%0.528SS*.  trans-78.319.2175.651.70000113.5K217T215-K217 PolarHBondContact O-N 3.21Å
216A35.6Very low45.4Very low51 Ų5194.4 Ų94.442%0.42152%0.519SS..  trans-69.574.217100000108.8S214 G218S214-A216 PolarHBondContact O-N 3.49Å; A216-G218 PolarHBondContact O-N 3.27Å
217K34.3Very low47Very low193 Ų19387.2 Ų87.284%0.83949%0.493SS*.  trans-51.2125.9161.8-74.9-178174.3-178.50106T215 S219T215-K217 PolarHBondContact O-N 3.21Å; K217-S219 PolarHBondContact O-N 2.82Å
218G40Very low48.8Very low78 Ų7883.9 Ų83.980%0.80447%0.472SS*.  trans-29.1106.2-172.200000112A216 E220A216-G218 PolarHBondContact O-N 3.27Å; G218-E220 PolarHBondContact O-N 2.86Å
219S46.2Very low50.8Low20 Ų2077.6 Ų77.614%0.1444%0.442CS..  trans-67135.2-176.7500000108.5K217 F221K217-S219 PolarHBondContact O-N 2.82Å; S219-F221 PolarHBondContact O-N 2.85Å; S219-F221 PolarHBondContact OG-O 2.87Å
220E51.3Low52.6Low175 Ų17570.1 Ų70.182%0.81841%0.408SS*.SBendtrans-61.4-6.3170-69.9-176158.700112.9G218G218-E220 PolarHBondContact O-N 2.86Å
221F59.9Low54.4Low57 Ų5769 Ų6925%0.2540%0.398CS..  trans-116.4103.2-174.6-57.1-81.8000110.2A38 S219 N307A38-F221 HydrophobicContact CB-CB 4.42Å; S219-F221 PolarHBondContact O-N 2.85Å; S219-F221 PolarHBondContact OG-O 2.87Å; F221-N307 HydrophobicContact CE1-CB 4.47Å
222G61.5Low56.1Low12 Ų1266.1 Ų66.112%0.12438%0.376CS..  trans-96.4172.4167.900000113D127 E129D127-G222 VanDerWaalsContact CB-C 3.45Å; D127-G222 VanDerWaalsContact OD2-CA 3.28Å; D127-G222 WeakPolarHBondContact OD2-CA 3.31Å; D127-G222 PolarHBondContact OD2-N 3.4Å; E129-G222 WeakPolarHBondContact OE2-CA 3.49Å
223S75.5Confident57.9Low24 Ų2459.3 Ų59.317%0.16834%0.342CS..  trans-112.8142.6173.7-64.20000110.9G14 K43 D127G14-S223 PolarHBondContact N-OG 3.4Å; K43-S223 WeakPolarHBondContact CE-O 3.38Å; K43-S223 VanDerWaalsContact CG-CB 3.42Å; D127-S223 WeakPolarHBondContact CA-O 3.38Å; D127-S223 VanDerWaalsContact CB-O 3.28Å; D127-S223 WeakPolarHBondContact CB-O 3.28Å
224A73Confident60.1Low32 Ų3257.6 Ų57.626%0.26433%0.334SS..BIsolated β-bridgetrans-58.4148.1-177.600000112.8R126R126-A224 WeakPolarHBondContact O-CA 3.38Å
225L70.6Confident62.5Low18 Ų1855.4 Ų55.49%0.09432%0.318CS..  trans-91.4-11.7-171-71.2161.5000115.4V60 T128 V131 W229V60-L225 WeakPolarHBondContact CB-O 3.28Å; T128-L225 HydrophobicContact CG2-CD2 4.38Å; T128-L225 WeakPolarHBondContact OG1-CD2 3.41Å; V131-L225 HydrophobicContact CB-CD1 3.71Å; V131-L225 HydrophobicContact CG1-CD1 4.22Å; V131-L225 HydrophobicContact CG2-CD1 3.33Å; L225-W229 HydrophobicContact CB-CB 3.32Å; L225-W229 HydrophobicContact CB-CG 4.34Å; L225-W229 HydrophobicContact CD1-CB 3.86Å; L225-W229 HydrophobicContact CG-CB 4.19Å
226G77.8Confident65.4Low3 Ų351.6 Ų51.63%0.03129%0.294CS..  trans77.5-167.8-176.200000113.9W229G226-W229 VanDerWaalsContact O-CD1 3.26Å
227P72.9Confident68.3Low21 Ų2149.6 Ų49.614%0.13628%0.279CS..THydrogen-bonded Turntrans-69.4-39.7-168.423.2-31.3000114.6F58 W229 W362F58-P227 VanDerWaalsContact O-CG 3.22Å; F58-P227 WeakPolarHBondContact O-CG 3.24Å; P227-W229 VanDerWaalsContact C-N 3.27Å; P227-W229 PolarHBondContact O-N 3.5Å; P227-W362 HydrophobicContact CB-CH2 4.11Å; P227-W362 HydrophobicContact CB-CZ2 3.63Å; P227-W362 HydrophobicContact CG-CZ2 4.32Å
228D72.7Confident71.2Confident24 Ų2442.8 Ų42.813%0.12826%0.258CS..THydrogen-bonded Turntrans-91.524.9-173-71.1-13.6000112.5K202 I230 E231 K399K202-D228 IonicContact NZ-OD2 2.79Å; K202-D228 PolarHBondContact NZ-OD2 3.29Å; D228-I230 PolarHBondContact O-N 3.16Å; D228-I230 VanDerWaalsContact O-N 3.16Å; D228-E231 HydrophobicContact CB-CG 4.4Å; D228-E231 WeakPolarHBondContact O-CB 3.26Å; D228-E231 PolarHBondContact O-N 3.38Å; D228-K399 IonicContact OD1-NZ 3.39Å; D228-K399 PolarHBondContact OD1-NZ 3.17Å
229W74Confident73.8Confident14 Ų1440.5 Ų40.55%0.05323%0.227CC..G310 helixtrans-59.6-32.1-174.169.2-90.8000113.6V131 E155 I156 L225 G226 P227 E231 T232V131-W229 HydrophobicContact CB-CE3 4.47Å; V131-W229 HydrophobicContact CG1-CE3 3.85Å; V131-W229 HydrophobicContact CG1-CZ3 3.98Å; V131-W229 HydrophobicContact CG2-CE3 3.67Å; V131-W229 HydrophobicContact CG2-CZ3 3.86Å; E155-W229 HydrophobicContact CB-CZ2 4.09Å; E155-W229 PolarHBondContact OE2-NE1 3.05Å; I156-W229 HydrophobicContact CG1-CH2 3.79Å; I156-W229 HydrophobicContact CG1-CZ2 4.06Å; L225-W229 HydrophobicContact CB-CB 3.32Å; L225-W229 HydrophobicContact CB-CG 4.34Å; L225-W229 HydrophobicContact CD1-CB 3.86Å; L225-W229 HydrophobicContact CG-CB 4.19Å; G226-W229 VanDerWaalsContact O-CD1 3.26Å; P227-W229 VanDerWaalsContact C-N 3.27Å; P227-W229 PolarHBondContact O-N 3.5Å; W229-E231 VanDerWaalsContact C-N 3.26Å; W229-E231 PolarHBondContact O-N 3.15Å; W229-T232 PolarHBondContact O-N 3.23Å; W229-T232 PolarHBondContact O-OG1 2.77Å
230I70.1Confident75.9Confident27 Ų2748 Ų4814%0.13826%0.26CS..G310 helixtrans-58.4-36.1175.4-75.9124.3000112.5E155 E159 D228 T232 C233 I235E155-I230 HydrophobicContact CB-CD1 4.1Å; E159-I230 HydrophobicContact CB-CD1 4.05Å; E159-I230 HydrophobicContact CB-CG1 3.86Å; E159-I230 HydrophobicContact CB-CG2 3.94Å; E159-I230 HydrophobicContact CG-CD1 3.6Å; E159-I230 HydrophobicContact CG-CG1 3.96Å; E159-I230 HydrophobicContact CG-CG2 4.22Å; D228-I230 PolarHBondContact O-N 3.16Å; D228-I230 VanDerWaalsContact O-N 3.16Å; I230-T232 PolarHBondContact O-N 3.27Å; I230-T232 VanDerWaalsContact O-N 3.16Å; I230-C233 PolarHBondContact O-N 2.76Å; I230-I235 HydrophobicContact CB-CD1 4.23Å; I230-I235 HydrophobicContact CG1-CD1 3.97Å; I230-I235 HydrophobicContact CG2-CD1 3.56Å; I230-I235 HydrophobicContact CG2-CG1 4.41Å
231E69Low77.8Confident52 Ų5246 Ų4624%0.24325%0.249CC..G310 helixtrans-68-17.7-176.8-61-168.5-175.900112.4K202 D228 W229K202-E231 WeakPolarHBondContact CB-OE2 3.49Å; K202-E231 VanDerWaalsContact CG-OE2 3.3Å; K202-E231 WeakPolarHBondContact CG-OE2 3.3Å; K202-E231 PolarHBondContact N-OE2 2.78Å; D228-E231 HydrophobicContact CB-CG 4.4Å; D228-E231 WeakPolarHBondContact O-CB 3.26Å; D228-E231 PolarHBondContact O-N 3.38Å; W229-E231 VanDerWaalsContact C-N 3.26Å; W229-E231 PolarHBondContact O-N 3.15Å
232T64.9Low79.4Confident40 Ų4044.1 Ų44.125%0.24524%0.24CC..G310 helixtrans-86.8-11.7-175.868.90000114W229 I230W229-T232 PolarHBondContact O-N 3.23Å; W229-T232 PolarHBondContact O-OG1 2.77Å; I230-T232 PolarHBondContact O-N 3.27Å; I230-T232 VanDerWaalsContact O-N 3.16Å
233C69.3Low80.9Confident28 Ų2846.2 Ų46.219%0.18924%0.244CC..SBendtrans-135.1150.2-171.2-64.50000114.4V131 I230 I235V131-C233 HydrophobicContact CG1-CB 4Å; V131-C233 WeakPolarHBondContact CG1-SG 3.43Å; I230-C233 PolarHBondContact O-N 2.76Å; C233-I235 HydrophobicContact CB-CG2 4.26Å; C233-I235 PolarHBondContact O-N 2.93Å
234E78.4Confident81.9Confident149 Ų14945.9 Ų45.970%0.69624%0.241SC*.  trans-77.197.8167.8-74.4-175.1174.900109.5
235I85.5Confident82.9Confident10 Ų1046.5 Ų46.55%0.05124%0.238CC..  trans-10257.5178.355.8163.8000111.7F134 L138 E159 V160 S161 I230 C233F134-I235 HydrophobicContact CD1-CG2 4.26Å; F134-I235 HydrophobicContact CE1-CG2 4.06Å; L138-I235 VanDerWaalsContact CD2-C 3.43Å; L138-I235 HydrophobicContact CD2-CB 4Å; E159-I235 HydrophobicContact CB-CD1 3.71Å; E159-I235 WeakPolarHBondContact O-CD1 3.41Å; V160-I235 WeakPolarHBondContact CA-O 3.46Å; V160-I235 HydrophobicContact CG2-CB 4.37Å; V160-I235 HydrophobicContact CG2-CD1 4.4Å; S161-I235 PolarHBondContact N-O 3.3Å; S161-I235 PolarHBondContact OG-O 3.31Å; I230-I235 HydrophobicContact CB-CD1 4.23Å; I230-I235 HydrophobicContact CG1-CD1 3.97Å; I230-I235 HydrophobicContact CG2-CD1 3.56Å; I230-I235 HydrophobicContact CG2-CG1 4.41Å; C233-I235 HydrophobicContact CB-CG2 4.26Å; C233-I235 PolarHBondContact O-N 2.93Å
236T92.1Very high84.1Confident56 Ų5646.7 Ų46.734%0.34424%0.239SC..BIsolated β-bridgetrans-120.6128.3-176.7-57.40000110.7K139 S161 N162K139-T236 WeakPolarHBondContact CA-O 3.46Å; S161-T236 WeakPolarHBondContact OG-CA 3.47Å; S161-T236 WeakPolarHBondContact OG-CB 3.36Å; S161-T236 PolarHBondContact OG-OG1 2.8Å; N162-T236 HydrophobicContact CB-CG2 3.68Å; N162-T236 WeakPolarHBondContact ND2-CG2 3.13Å
237G95Very high85Confident9 Ų947.5 Ų47.59%0.09324%0.242CC..  trans-82.9-172.4176.200000114.9L138 S161 N162L138-G237 WeakPolarHBondContact O-CA 3.29Å; S161-G237 PolarHBondContact O-N 2.96Å; N162-G237 WeakPolarHBondContact CB-O 3.42Å; N162-G237 CarbonylContact O-C 3.45Å; N162-G237 WeakPolarHBondContact O-CA 3.4Å
238A95.2Very high86Confident50 Ų5050.4 Ų50.441%0.41325%0.251SS..SBendtrans-93.44.1-173.800000115.3A141 R142 N162A141-A238 WeakPolarHBondContact O-CB 3.46Å; A141-A238 PolarHBondContact O-N 3.43Å; R142-A238 HydrophobicContact CG-CB 4.2Å; N162-A238 PolarHBondContact O-N 2.87Å
239L95.5Very high87.1Confident30 Ų3055.5 Ų55.516%0.15727%0.272CS..SBendtrans-96.9174.9177.6-58.7-175.5000111.9R142 N162 E164R142-L239 HydrophobicContact CB-CD2 3.93Å; R142-L239 HydrophobicContact CB-CG 4.19Å; R142-L239 HydrophobicContact CG-CD2 3.92Å; R142-L239 VanDerWaalsContact O-CD1 3.24Å; R142-L239 WeakPolarHBondContact O-CD1 3.39Å; N162-L239 WeakPolarHBondContact CB-O 3.38Å; N162-L239 VanDerWaalsContact CG-O 3.31Å; N162-L239 PolarHBondContact ND2-O 3.15Å; N162-L239 WeakPolarHBondContact O-CA 3.35Å; N162-L239 WeakPolarHBondContact O-CB 3.33Å; N162-L239 PolarHBondContact O-N 2.93Å; E164-L239 HydrophobicContact CB-CD1 4.49Å; E164-L239 HydrophobicContact CG-CD1 3.85Å
240E91Very high88.1Confident176 Ų17655 Ų5582%0.82227%0.271SS*.SBendtrans-81.9-25.2175.6-66.4-174.8170.100113.3N162N162-E240 PolarHBondContact OD1-O 2.68Å
241K90.7Very high89.3Confident133 Ų13355 Ų5558%0.57828%0.275SS*.SBendtrans-144.3150.5-175.6-65.8-173178.1-176.70110.7
242R92.2Very high90.6Very high19 Ų1954.1 Ų54.17%0.07227%0.273CS..  trans-72.4142.6165.6176.3176.766.4-141.213.9110.3G158 V160 V163 I165 L191 K193 V244G158-R242 PolarHBondContact O-NH1 2.76Å; G158-R242 PolarHBondContact O-NH2 3.01Å; V160-R242 VanDerWaalsContact O-CD 3.23Å; V160-R242 WeakPolarHBondContact O-CD 3.44Å; V160-R242 PolarHBondContact O-NH1 2.97Å; V163-R242 VanDerWaalsContact O-CA 3.29Å; V163-R242 WeakPolarHBondContact O-CA 3.48Å; I165-R242 HydrophobicContact CD1-CG 4.44Å; L191-R242 VanDerWaalsContact O-CZ 3.27Å; L191-R242 PolarHBondContact O-NE 3.46Å; L191-R242 PolarHBondContact O-NH2 3.29Å; K193-R242 PolarHBondContact O-NH2 3.16Å; R242-V244 HydrophobicContact CG-CG2 4Å
243R94.2Very high92Very high56 Ų5657.5 Ų57.521%0.21128%0.284CS..EExtended strand (participates in β ladder)trans-135.2135.6162.8-73.9-179-76.1-1076110.4V163 E164 I165 N192 D274 F275V163-R243 PolarHBondContact O-N 2.67Å; V163-R243 VanDerWaalsContact O-N 3.08Å; E164-R243 CarbonylContact C-O 3.6Å; E164-R243 WeakPolarHBondContact CA-O 3.47Å; E164-R243 HydrophobicContact CG-CB 4.24Å; E164-R243 IonicContact OE1-CZ 2.71Å; E164-R243 IonicContact OE1-NE 3.11Å; E164-R243 PolarHBondContact OE1-NE 2.88Å; E164-R243 IonicContact OE1-NH2 2.7Å; E164-R243 PolarHBondContact OE1-NH2 2.95Å; I165-R243 PolarHBondContact N-O 3.26Å; N192-R243 WeakPolarHBondContact OD1-CA 3.44Å; R243-D274 WeakPolarHBondContact CD-OD2 3.39Å; R243-D274 PolarHBondContact NE-O 3.45Å; R243-D274 PolarHBondContact NH1-O 3.42Å; R243-D274 PolarHBondContact NH2-O 3.33Å; R243-D274 VanDerWaalsContact NH2-O 3.12Å; R243-F275 HydrophobicContact CB-CD2 4.47Å; R243-F275 HydrophobicContact CB-CE2 3.78Å; R243-F275 HydrophobicContact CB-CZ 3.94Å
244V95.5Very high93.3Very high17 Ų1759.2 Ų59.210%0.10329%0.29CS..EExtended strand (participates in β ladder)trans-116.6127.4178.5-173.30000109.9V157 I165 L191 N192 R242 I246V157-V244 HydrophobicContact CG1-CG1 3.8Å; V157-V244 HydrophobicContact CG1-CG2 4.11Å; I165-V244 HydrophobicContact CB-CG2 4.32Å; I165-V244 HydrophobicContact CD1-CG2 4.44Å; I165-V244 WeakPolarHBondContact O-CA 3.3Å; L191-V244 HydrophobicContact CB-CB 4.45Å; L191-V244 HydrophobicContact CD2-CG1 4.47Å; N192-V244 PolarHBondContact OD1-N 2.75Å; R242-V244 HydrophobicContact CG-CG2 4Å; V244-I246 HydrophobicContact CG1-CG1 4.22Å
245H95Very high94.3Very high44 Ų4453.3 Ų53.320%0.20426%0.263CS..EExtended strand (participates in β ladder)trans-118.4134.2168.2174.962.9000108.7I165 I166 W167 E247 P272 F275I165-H245 PolarHBondContact O-N 3.45Å; I166-H245 CarbonylContact C-O 3.54Å; I166-H245 WeakPolarHBondContact CA-O 3.44Å; I166-H245 HydrophobicContact CG1-CB 4.48Å; W167-H245 PolarHBondContact N-O 3.37Å; H245-E247 IonicContact CD2-OE1 2.95Å; H245-E247 IonicContact CE1-OE1 3.4Å; H245-E247 IonicContact NE2-OE1 2.82Å; H245-E247 PolarHBondContact NE2-OE1 3.02Å; H245-P272 HydrophobicContact CB-CG 4.39Å; H245-F275 HydrophobicContact CB-CE1 4.03Å; H245-F275 HydrophobicContact CB-CE2 4Å; H245-F275 HydrophobicContact CB-CZ 3.46Å; H245-F275 VanDerWaalsContact CB-CZ 3.46Å
246I95.4Very high94.8Very high22 Ų2253.2 Ų53.211%0.11326%0.263CS..EExtended strand (participates in β ladder)trans-110.4125-175.7-54.8164.2000109.1W167 V169 I174 L188 L191 V244 Y248W167-I246 HydrophobicContact CB-CG1 4.31Å; W167-I246 HydrophobicContact CE3-CD1 4.24Å; W167-I246 HydrophobicContact CE3-CG1 4.11Å; W167-I246 WeakPolarHBondContact O-CA 3.35Å; V169-I246 HydrophobicContact CG2-CG2 4.02Å; I174-I246 HydrophobicContact CG2-CD1 3.67Å; I174-I246 HydrophobicContact CG2-CG1 4.44Å; I174-I246 HydrophobicContact CG2-CG2 4.1Å; L188-I246 HydrophobicContact CD2-CD1 4.28Å; L191-I246 HydrophobicContact CD1-CD1 3.56Å; V244-I246 HydrophobicContact CG1-CG1 4.22Å; I246-Y248 HydrophobicContact CB-CD2 4.26Å; I246-Y248 HydrophobicContact CB-CE2 3.71Å; I246-Y248 HydrophobicContact CD1-CE2 4.5Å; I246-Y248 WeakPolarHBondContact CD1-OH 3.47Å; I246-Y248 HydrophobicContact CG2-CD1 4Å; I246-Y248 HydrophobicContact CG2-CD2 3.81Å; I246-Y248 HydrophobicContact CG2-CE1 3.7Å; I246-Y248 HydrophobicContact CG2-CE2 3.5Å; I246-Y248 HydrophobicContact CG2-CG 4.07Å; I246-Y248 VanDerWaalsContact CG2-CZ 3.45Å
247E95.6Very high95Very high21 Ų2152 Ų5210%0.09826%0.257CS..EExtended strand (participates in β ladder)trans-100.299.3172.1-73.5-67.3163.200108.8I166 W167 V169 H245 C250 L287I166-E247 HydrophobicContact CG2-CG 4.02Å; W167-E247 PolarHBondContact O-N 2.84Å; V169-E247 PolarHBondContact N-O 3.34Å; H245-E247 IonicContact CD2-OE1 2.95Å; H245-E247 IonicContact CE1-OE1 3.4Å; H245-E247 IonicContact NE2-OE1 2.82Å; H245-E247 PolarHBondContact NE2-OE1 3.02Å; E247-C250 PolarHBondContact O-SG 2.89Å; E247-L287 HydrophobicContact CB-CD1 3.97Å; E247-L287 HydrophobicContact CG-CD1 3.91Å
248Y95.3Very high94.9Very high82 Ų8254.5 Ų54.532%0.32227%0.265SS..  trans-80.1159.7-179.6-65.9-83.8000112.7V169 E172 I174 I246 C250V169-Y248 HydrophobicContact CG2-CD1 3.53Å; V169-Y248 HydrophobicContact CG2-CE1 4.11Å; V169-Y248 HydrophobicContact CG2-CG 4.17Å; V169-Y248 CarbonylContact O-C 3.53Å; E172-Y248 WeakPolarHBondContact O-CD1 3.46Å; I174-Y248 HydrophobicContact CG2-CE1 4Å; I246-Y248 HydrophobicContact CB-CD2 4.26Å; I246-Y248 HydrophobicContact CB-CE2 3.71Å; I246-Y248 HydrophobicContact CD1-CE2 4.5Å; I246-Y248 WeakPolarHBondContact CD1-OH 3.47Å; I246-Y248 HydrophobicContact CG2-CD1 4Å; I246-Y248 HydrophobicContact CG2-CD2 3.81Å; I246-Y248 HydrophobicContact CG2-CE1 3.7Å; I246-Y248 HydrophobicContact CG2-CE2 3.5Å; I246-Y248 HydrophobicContact CG2-CG 4.07Å; I246-Y248 VanDerWaalsContact CG2-CZ 3.45Å; Y248-C250 PolarHBondContact O-N 3.1Å; Y248-C250 VanDerWaalsContact O-N 3.15Å
249K95.5Very high95Very high131 Ų13158.1 Ų58.157%0.5727%0.274SS*.SBendtrans52.536.1173.9-60.9177.9171.7-176.70113.6V169 H171 E172V169-K249 PolarHBondContact O-N 3.33Å; H171-K249 PolarHBondContact O-N 3.06Å; E172-K249 VanDerWaalsContact CD-CE 3.46Å; E172-K249 WeakPolarHBondContact OE1-CE 3.22Å; E172-K249 IonicContact OE1-NZ 2.75Å; E172-K249 PolarHBondContact OE1-NZ 3.41Å
250C95Very high95Very high3 Ų361 Ų612%0.0229%0.286CS..  trans-128.7153.2-175.878.30000112.6V169 K170 E247 Y248 L287 S288V169-C250 CarbonylContact C-O 3.56Å; V169-C250 PolarHBondContact O-N 3.39Å; K170-C250 WeakPolarHBondContact CA-O 3.47Å; K170-C250 VanDerWaalsContact CG-O 3.28Å; K170-C250 WeakPolarHBondContact CG-O 3.27Å; K170-C250 PolarHBondContact N-O 2.87Å; E247-C250 PolarHBondContact O-SG 2.89Å; Y248-C250 PolarHBondContact O-N 3.1Å; Y248-C250 VanDerWaalsContact O-N 3.15Å; C250-L287 HydrophobicContact CB-CB 4.3Å; C250-L287 HydrophobicContact CB-CD1 4.38Å; C250-S288 WeakPolarHBondContact CA-OG 3.37Å
251A94.5Very high95.3Very high28 Ų2852.8 Ų52.823%0.23125%0.248CC..  trans-128.2150.8169.100000109.4K170 K253 L287 S288K170-A251 HydrophobicContact CG-CB 4.34Å; A251-K253 PolarHBondContact O-N 2.82Å; A251-L287 CarbonylContact O-C 3.6Å; A251-L287 VanDerWaalsContact O-CA 3.31Å; A251-L287 WeakPolarHBondContact O-CA 3.43Å; A251-S288 PolarHBondContact N-OG 3.12Å; A251-S288 PolarHBondContact O-N 2.84Å
252V96.1Very high95.4Very high33 Ų3352 Ų5220%0.225%0.25CC..EExtended strand (participates in β ladder)trans-67.3122.6168.5178.30000108.6I116 V147 V255 I285 L287I116-V252 HydrophobicContact CD1-CB 4.03Å; I116-V252 HydrophobicContact CD1-CG1 4.15Å; I116-V252 HydrophobicContact CD1-CG2 3.8Å; V147-V252 HydrophobicContact CB-CG2 4.42Å; V147-V252 HydrophobicContact CG1-CG2 3.91Å; V147-V252 HydrophobicContact CG2-CG2 3.61Å; V252-V255 HydrophobicContact CG1-CG2 4.07Å; V252-I285 HydrophobicContact CG1-CB 4.48Å; V252-I285 HydrophobicContact CG2-CD1 4.28Å; V252-L287 HydrophobicContact CG2-CD2 4.15Å
253K96Very high95.7Very high110 Ų11056.9 Ų56.948%0.47828%0.282SS..EExtended strand (participates in β ladder)trans-91.8-49.5175.8-178.3179.1173.2176.90110.6A251 R286 D290A251-K253 PolarHBondContact O-N 2.82Å; K253-R286 WeakPolarHBondContact CB-O 3.22Å; K253-R286 PolarHBondContact N-O 2.64Å; K253-D290 IonicContact NZ-OD1 3.41Å
254E96.3Very high95.7Very high65 Ų6558.7 Ų58.730%0.30430%0.295SS..EExtended strand (participates in β ladder)trans-142.7147.3-177.1-73.4158.4-140.900110.4L256 I285 R286E254-L256 HydrophobicContact CB-CD1 4.43Å; E254-L256 HydrophobicContact CB-CD2 4Å; E254-L256 HydrophobicContact CB-CG 4.06Å; E254-I285 WeakPolarHBondContact O-CA 3.35Å; E254-R286 HydrophobicContact CB-CB 4.24Å; E254-R286 PolarHBondContact N-O 3.12Å; E254-R286 PolarHBondContact O-N 3.27Å; E254-R286 IonicContact OE1-NH1 3.08Å
255V97.8Very high95.7Very high24 Ų2460.7 Ų60.715%0.14532%0.32CS..EExtended strand (participates in β ladder)trans-108.4125.8167.8-177.90000107.2A117 H119 V122 V252 V283 I285A117-V255 HydrophobicContact CB-CB 4.25Å; A117-V255 HydrophobicContact CB-CG2 3.6Å; H119-V255 HydrophobicContact CB-CG1 4.13Å; V122-V255 HydrophobicContact CG2-CG1 3.98Å; V122-V255 HydrophobicContact CG2-CG2 4.07Å; V252-V255 HydrophobicContact CG1-CG2 4.07Å; V255-V283 HydrophobicContact CG1-CG2 3.41Å; V255-V283 VanDerWaalsContact CG1-CG2 3.41Å; V255-I285 HydrophobicContact CG2-CG2 4.35Å
256L97.4Very high95.7Very high8 Ų860.2 Ų60.24%0.04232%0.318CS..EExtended strand (participates in β ladder)trans-131.3149.4-163.5-60.2173.6000111.6E254 Q260 L264 L266 Y284 R286E254-L256 HydrophobicContact CB-CD1 4.43Å; E254-L256 HydrophobicContact CB-CD2 4Å; E254-L256 HydrophobicContact CB-CG 4.06Å; L256-Q260 VanDerWaalsContact CA-OE1 3.32Å; L256-Q260 HydrophobicContact CB-CB 4.28Å; L256-Q260 HydrophobicContact CD2-CB 4.09Å; L256-L264 HydrophobicContact CD1-CD1 4.33Å; L256-L264 HydrophobicContact CD2-CD1 4.22Å; L256-L266 HydrophobicContact CD1-CD1 3.78Å; L256-Y284 PolarHBondContact N-O 2.77Å; L256-Y284 PolarHBondContact O-N 3.14Å; L256-R286 HydrophobicContact CD1-CB 4.15Å
257S95.5Very high95.5Very high32 Ų3265.6 Ų65.622%0.22435%0.348CS..  trans-83.8166.9162.489.60000111.3E259 Q260 C261S257-E259 VanDerWaalsContact C-N 3.29Å; S257-E259 WeakPolarHBondContact CB-OE2 3.33Å; S257-E259 PolarHBondContact O-N 2.97Å; S257-E259 PolarHBondContact OG-N 3.42Å; S257-E259 PolarHBondContact OG-OE2 3.2Å; S257-Q260 PolarHBondContact O-N 3.17Å; S257-Q260 PolarHBondContact OG-N 2.9Å; S257-C261 PolarHBondContact O-N 3.3Å; S257-C261 PolarHBondContact O-SG 2.73Å
258K94.1Very high95.4Very high61 Ų6167.4 Ų67.427%0.26536%0.356SS..Hα-helixtrans-57.9-42.4174.6-176.467.9-179.3-162.70112Q260 C261 L262 E279 Y284K258-Q260 VanDerWaalsContact C-N 3.3Å; K258-Q260 PolarHBondContact O-N 2.81Å; K258-C261 WeakPolarHBondContact O-CB 3.37Å; K258-C261 PolarHBondContact O-N 2.86Å; K258-L262 HydrophobicContact CG-CD1 4.38Å; K258-L262 WeakPolarHBondContact O-CG 3.42Å; K258-L262 PolarHBondContact O-N 3.02Å; K258-E279 PolarHBondContact NZ-O 2.99Å; K258-Y284 HydrophobicContact CB-CE2 3.95Å; K258-Y284 HydrophobicContact CD-CE2 3.7Å; K258-Y284 WeakPolarHBondContact CD-OH 3.28Å; K258-Y284 HydrophobicContact CG-CE2 4.44Å; K258-Y284 PolarHBondContact NZ-OH 3.15Å
259E95.5Very high95.3Very high125 Ų12567.3 Ų67.358%0.58436%0.358SS*.Hα-helixtrans-63.9-37.6179.5-59.371.2-15300111.5S257 L262 T263S257-E259 VanDerWaalsContact C-N 3.29Å; S257-E259 WeakPolarHBondContact CB-OE2 3.33Å; S257-E259 PolarHBondContact O-N 2.97Å; S257-E259 PolarHBondContact OG-N 3.42Å; S257-E259 PolarHBondContact OG-OE2 3.2Å; E259-L262 PolarHBondContact O-N 3.45Å; E259-T263 WeakPolarHBondContact O-CB 3.48Å; E259-T263 PolarHBondContact O-N 2.79Å; E259-T263 PolarHBondContact O-OG1 3.25Å
260Q96.7Very high95.1Very high91 Ų9169.1 Ų69.143%0.42537%0.366SS..Hα-helixtrans-67.1-43.3174.8-68.6175.7-48.900111.1L256 S257 K258 L262 T263 L264L256-Q260 VanDerWaalsContact CA-OE1 3.32Å; L256-Q260 HydrophobicContact CB-CB 4.28Å; L256-Q260 HydrophobicContact CD2-CB 4.09Å; S257-Q260 PolarHBondContact O-N 3.17Å; S257-Q260 PolarHBondContact OG-N 2.9Å; K258-Q260 VanDerWaalsContact C-N 3.3Å; K258-Q260 PolarHBondContact O-N 2.81Å; Q260-L262 VanDerWaalsContact C-N 3.33Å; Q260-L262 PolarHBondContact O-N 3.26Å; Q260-T263 PolarHBondContact O-N 3.41Å; Q260-L264 WeakPolarHBondContact O-CB 3.42Å; Q260-L264 VanDerWaalsContact O-CG 3.27Å; Q260-L264 WeakPolarHBondContact O-CG 3.18Å; Q260-L264 PolarHBondContact O-N 3.38Å
261C96.2Very high95Very high4 Ų470 Ų703%0.02737%0.371CS..Hα-helixtrans-56.7-46.7173.5-660000111.7S257 K258 T263 L264 G265 L266S257-C261 PolarHBondContact O-N 3.3Å; S257-C261 PolarHBondContact O-SG 2.73Å; K258-C261 WeakPolarHBondContact O-CB 3.37Å; K258-C261 PolarHBondContact O-N 2.86Å; C261-T263 PolarHBondContact O-N 3.37Å; C261-L264 CarbonylContact O-C 3.43Å; C261-L264 PolarHBondContact O-N 3.3Å; C261-G265 PolarHBondContact O-N 2.99Å; C261-L266 HydrophobicContact CB-CB 4.33Å; C261-L266 PolarHBondContact O-N 2.66Å
262L94.6Very high95Very high115 Ų11570.6 Ų70.660%0.60237%0.372SS*.Hα-helixtrans-62.6-43.5177.8-69.5172.5000112.3K258 E259 Q260 L264 G265K258-L262 HydrophobicContact CG-CD1 4.38Å; K258-L262 WeakPolarHBondContact O-CG 3.42Å; K258-L262 PolarHBondContact O-N 3.02Å; E259-L262 PolarHBondContact O-N 3.45Å; Q260-L262 VanDerWaalsContact C-N 3.33Å; Q260-L262 PolarHBondContact O-N 3.26Å; L262-L264 VanDerWaalsContact C-N 3.27Å; L262-L264 PolarHBondContact O-N 2.83Å; L262-G265 PolarHBondContact O-N 2.88Å; L262-G265 VanDerWaalsContact O-N 3.16Å
263T96.7Very high94.7Very high123 Ų12375.5 Ų75.576%0.75540%0.404SS*.Hα-helixtrans-62.9-36.5178.4-580000111.7E259 Q260 C261 G265E259-T263 WeakPolarHBondContact O-CB 3.48Å; E259-T263 PolarHBondContact O-N 2.79Å; E259-T263 PolarHBondContact O-OG1 3.25Å; Q260-T263 PolarHBondContact O-N 3.41Å; C261-T263 PolarHBondContact O-N 3.37Å; T263-G265 VanDerWaalsContact C-N 3.32Å
264L95.2Very high94.4Very high93 Ų9374.5 Ų74.549%0.48740%0.404SS..THydrogen-bonded Turntrans-85.6-1.8178.8-65172.6000113.4L256 Q260 C261 L262 L266L256-L264 HydrophobicContact CD1-CD1 4.33Å; L256-L264 HydrophobicContact CD2-CD1 4.22Å; Q260-L264 WeakPolarHBondContact O-CB 3.42Å; Q260-L264 VanDerWaalsContact O-CG 3.27Å; Q260-L264 WeakPolarHBondContact O-CG 3.18Å; Q260-L264 PolarHBondContact O-N 3.38Å; C261-L264 CarbonylContact O-C 3.43Å; C261-L264 PolarHBondContact O-N 3.3Å; L262-L264 VanDerWaalsContact C-N 3.27Å; L262-L264 PolarHBondContact O-N 2.83Å; L264-L266 HydrophobicContact CB-CD1 3.81Å; L264-L266 HydrophobicContact CB-CG 3.77Å; L264-L266 HydrophobicContact CD1-CD1 3.93Å; L264-L266 PolarHBondContact O-N 3.08Å
265G94.5Very high94.4Very high60 Ų6072.1 Ų72.162%0.61939%0.393SS*.THydrogen-bonded Turntrans65.626.3-176.700000113.8C261 L262 T263C261-G265 PolarHBondContact O-N 2.99Å; L262-G265 PolarHBondContact O-N 2.88Å; L262-G265 VanDerWaalsContact O-N 3.16Å; T263-G265 VanDerWaalsContact C-N 3.32Å
266L94.9Very high94.1Very high33 Ų3373 Ų7317%0.17340%0.396CS..  trans-91134.3-178.7-61.7174.6000110.7L256 C261 L264 V292L256-L266 HydrophobicContact CD1-CD1 3.78Å; C261-L266 HydrophobicContact CB-CB 4.33Å; C261-L266 PolarHBondContact O-N 2.66Å; L264-L266 HydrophobicContact CB-CD1 3.81Å; L264-L266 HydrophobicContact CB-CG 3.77Å; L264-L266 HydrophobicContact CD1-CD1 3.93Å; L264-L266 PolarHBondContact O-N 3.08Å; L266-V292 HydrophobicContact CB-CG2 4.11Å; L266-V292 HydrophobicContact CD1-CG2 4.18Å; L266-V292 HydrophobicContact CD2-CG2 4.47Å; L266-V292 HydrophobicContact CG-CG2 4.49Å
267N92.6Very high93.8Very high136 Ų13681 Ų8173%0.72743%0.434SS*.  trans-110.9148.5174.5-63.9-60.1000110
268E93.1Very high93.5Very high59 Ų5983.7 Ų83.728%0.27644%0.439SS..  trans-62.3136.3173.3-170.3173169.500110R143 W281 Y284 V292R143-E268 IonicContact NH1-OE1 2.83Å; R143-E268 PolarHBondContact NH1-OE1 2.78Å; E268-W281 PolarHBondContact OE1-NE1 3.11Å; E268-W281 PolarHBondContact OE2-NE1 2.93Å; E268-Y284 HydrophobicContact CB-CE1 4.43Å; E268-Y284 HydrophobicContact CG-CE1 4.49Å; E268-V292 CarbonylContact C-O 3.52Å; E268-V292 WeakPolarHBondContact CA-O 3.41Å
269E92.8Very high93.1Very high80 Ų8089.4 Ų89.437%0.37447%0.467SS..  trans-65.5145.6178.2179.759-162.100110.5L271 N291 V292E269-L271 PolarHBondContact O-N 2.94Å; E269-L271 VanDerWaalsContact O-N 3.14Å; E269-N291 HydrophobicContact CB-CB 4.11Å; E269-N291 HydrophobicContact CG-CB 4.08Å; E269-V292 WeakPolarHBondContact CB-O 3.46Å; E269-V292 PolarHBondContact N-O 3.48Å
270K90.8Very high93Very high169 Ų16986.9 Ų86.974%0.73546%0.46SS*.  trans-76.3106.2177.6-170.8177.5-178.2178.80110.4
271L94.1Very high93Very high22 Ų2282.8 Ų82.812%0.11544%0.441CS..  trans-76.6168.8175.9-66.7170.8000112.3R143 I166 E269 F275R143-L271 VanDerWaalsContact NH1-CD1 3.28Å; I166-L271 HydrophobicContact CD1-CD1 3.57Å; I166-L271 HydrophobicContact CD1-CD2 3.75Å; I166-L271 HydrophobicContact CD1-CG 4.33Å; I166-L271 HydrophobicContact CG1-CD2 4.4Å; E269-L271 PolarHBondContact O-N 2.94Å; E269-L271 VanDerWaalsContact O-N 3.14Å; L271-F275 HydrophobicContact CB-CB 4.03Å; L271-F275 HydrophobicContact CB-CD1 4.44Å; L271-F275 HydrophobicContact CB-CG 4.26Å; L271-F275 HydrophobicContact CD1-CD1 4.05Å
272P93.1Very high93.1Very high39 Ų3985.9 Ų85.925%0.25346%0.461SS..  trans-50.5144.6174.3-30.137.8000112.7H245 D274 F275H245-P272 HydrophobicContact CB-CG 4.39Å; P272-D274 VanDerWaalsContact CB-OD1 3.24Å; P272-D274 WeakPolarHBondContact CB-OD1 3.42Å; P272-D274 PolarHBondContact O-N 2.75Å; P272-F275 HydrophobicContact CB-CD2 4.01Å; P272-F275 HydrophobicContact CB-CE2 4.39Å; P272-F275 HydrophobicContact CG-CD2 4.32Å; P272-F275 HydrophobicContact CG-CE2 4.37Å; P272-F275 WeakPolarHBondContact O-CB 3.47Å; P272-F275 PolarHBondContact O-N 3.27Å
273P91Very high93.3Very high136 Ų13680.4 Ų80.488%0.88343%0.432SS*.THydrogen-bonded Turntrans-61.1-17.1-170-24.734000115.9
274D89.9Confident93.4Very high89 Ų8974.8 Ų74.848%0.47640%0.397SS..THydrogen-bonded Turntrans-85.8-9.3177.860.5-39.4000113.3R243 P272R243-D274 WeakPolarHBondContact CD-OD2 3.39Å; R243-D274 PolarHBondContact NE-O 3.45Å; R243-D274 PolarHBondContact NH1-O 3.42Å; R243-D274 PolarHBondContact NH2-O 3.33Å; R243-D274 VanDerWaalsContact NH2-O 3.12Å; P272-D274 VanDerWaalsContact CB-OD1 3.24Å; P272-D274 WeakPolarHBondContact CB-OD1 3.42Å; P272-D274 PolarHBondContact O-N 2.75Å
275F95.2Very high93.5Very high15 Ų1570.3 Ų70.37%0.06637%0.374CS..SBendtrans-77149.6172.8-81.5-122000111.5E164 I166 R243 H245 L271 P272E164-F275 HydrophobicContact CB-CD1 3.91Å; E164-F275 HydrophobicContact CB-CE1 3.7Å; E164-F275 HydrophobicContact CB-CZ 4.49Å; E164-F275 VanDerWaalsContact CD-CD1 3.45Å; E164-F275 HydrophobicContact CG-CD1 3.67Å; E164-F275 HydrophobicContact CG-CE1 3.77Å; E164-F275 HydrophobicContact CG-CG 4.17Å; E164-F275 HydrophobicContact CG-CZ 4.35Å; E164-F275 VanDerWaalsContact OE1-CA 3.25Å; E164-F275 WeakPolarHBondContact OE1-CA 3.4Å; E164-F275 WeakPolarHBondContact OE2-CD1 3.42Å; I166-F275 HydrophobicContact CD1-CE1 4.46Å; I166-F275 HydrophobicContact CG1-CE1 3.98Å; R243-F275 HydrophobicContact CB-CD2 4.47Å; R243-F275 HydrophobicContact CB-CE2 3.78Å; R243-F275 HydrophobicContact CB-CZ 3.94Å; H245-F275 HydrophobicContact CB-CE1 4.03Å; H245-F275 HydrophobicContact CB-CE2 4Å; H245-F275 HydrophobicContact CB-CZ 3.46Å; H245-F275 VanDerWaalsContact CB-CZ 3.46Å; L271-F275 HydrophobicContact CB-CB 4.03Å; L271-F275 HydrophobicContact CB-CD1 4.44Å; L271-F275 HydrophobicContact CB-CG 4.26Å; L271-F275 HydrophobicContact CD1-CD1 4.05Å; P272-F275 HydrophobicContact CB-CD2 4.01Å; P272-F275 HydrophobicContact CB-CE2 4.39Å; P272-F275 HydrophobicContact CG-CD2 4.32Å; P272-F275 HydrophobicContact CG-CE2 4.37Å; P272-F275 WeakPolarHBondContact O-CB 3.47Å; P272-F275 PolarHBondContact O-N 3.27Å
276I93.3Very high93.6Very high42 Ų4269.6 Ų69.622%0.21535%0.352CS..PPolyproline II helixtrans-71.4136.4-18065.9171.7000111.6R142 R143 E164 R278 W281R142-I276 HydrophobicContact CB-CD1 3.68Å; R142-I276 HydrophobicContact CG-CD1 4.32Å; R143-I276 PolarHBondContact NH2-O 3.44Å; E164-I276 WeakPolarHBondContact OE1-CG2 3.43Å; E164-I276 PolarHBondContact OE1-N 2.92Å; E164-I276 PolarHBondContact OE2-N 3.41Å; I276-R278 HydrophobicContact CD1-CG 4.15Å; I276-R278 HydrophobicContact CG1-CG 4.47Å; I276-W281 HydrophobicContact CD1-CH2 3.77Å; I276-W281 HydrophobicContact CD1-CZ2 4.25Å; I276-W281 HydrophobicContact CG1-CH2 4Å; I276-W281 HydrophobicContact CG1-CZ2 4.08Å
277E90.2Very high93.8Very high177 Ų17768 Ų6883%0.82734%0.344SS*.PPolyproline II helixtrans-92.6135.4167.3-66.7-174.8177.700109.7
278R89Confident93.9Very high88 Ų8864.6 Ų64.633%0.33233%0.331SS..  trans-140.2150.4177.6-70.2-175.868.6-173.4-1.3110I276 W281 D296I276-R278 HydrophobicContact CD1-CG 4.15Å; I276-R278 HydrophobicContact CG1-CG 4.47Å; R278-W281 HydrophobicContact CB-CZ2 4.2Å; R278-W281 HydrophobicContact CG-CH2 4.46Å; R278-W281 HydrophobicContact CG-CZ2 4.06Å; R278-W281 VanDerWaalsContact NH1-CZ3 3.35Å; R278-D296 IonicContact NH1-OD1 3.26Å; R278-D296 PolarHBondContact NH1-OD1 2.66Å
279E85.2Confident94Very high182 Ų18264.8 Ų64.885%0.8533%0.334SS*.SBendtrans-67.1-39.5177.7-64.8-173.3166.800112.7K258K258-E279 PolarHBondContact NZ-O 2.99Å
280T94.3Very high94Very high72 Ų7265 Ų6544%0.44234%0.338SS..  trans-145.6148.6-177-163.20000112.7Y284T280-Y284 WeakPolarHBondContact CA-OH 3.42Å
281W97.4Very high94.3Very high5 Ų558.5 Ų58.52%0.01931%0.31CS..  trans-122.6149.9173.2-67.4102.2000110.2R142 R143 E268 I276 R278 V283 Y284 G294 D296R142-W281 HydrophobicContact CB-CH2 4.36Å; R142-W281 HydrophobicContact CB-CZ3 4.38Å; R143-W281 HydrophobicContact CB-CH2 3.41Å; R143-W281 VanDerWaalsContact CB-CH2 3.41Å; R143-W281 HydrophobicContact CB-CZ2 4.21Å; R143-W281 HydrophobicContact CB-CZ3 3.66Å; R143-W281 HydrophobicContact CG-CH2 4.41Å; E268-W281 PolarHBondContact OE1-NE1 3.11Å; E268-W281 PolarHBondContact OE2-NE1 2.93Å; I276-W281 HydrophobicContact CD1-CH2 3.77Å; I276-W281 HydrophobicContact CD1-CZ2 4.25Å; I276-W281 HydrophobicContact CG1-CH2 4Å; I276-W281 HydrophobicContact CG1-CZ2 4.08Å; R278-W281 HydrophobicContact CB-CZ2 4.2Å; R278-W281 HydrophobicContact CG-CH2 4.46Å; R278-W281 HydrophobicContact CG-CZ2 4.06Å; R278-W281 VanDerWaalsContact NH1-CZ3 3.35Å; W281-V283 PolarHBondContact O-N 2.96Å; W281-Y284 HydrophobicContact CB-CE1 4.4Å; W281-Y284 HydrophobicContact CB-CE2 3.98Å; W281-Y284 AromaticContact CD1-CZ 3.96Å; W281-Y284 PolarHBondContact N-OH 3.01Å; W281-Y284 VanDerWaalsContact N-OH 3.14Å; W281-Y284 WeakPolarHBondContact O-CE2 3.48Å; W281-G294 VanDerWaalsContact CD1-CA 3.47Å; W281-G294 VanDerWaalsContact CG-C 3.46Å; W281-D296 WeakPolarHBondContact CZ3-OD2 3.41Å
282P97.5Very high94.4Very high69 Ų6957.6 Ų57.645%0.44831%0.306SS..SBendtrans-56.5-34.8175.4-27.635000114.3C295P282-C295 WeakPolarHBondContact CD-O 3.2Å
283V98.3Very high94.6Very high0 Ų055.8 Ų55.80%029%0.294CS..EExtended strand (participates in β ladder)trans-143147.2179.765.50000111N121 V255 W281 G294 C295 V298N121-V283 HydrophobicContact CB-CB 3.74Å; N121-V283 HydrophobicContact CB-CG1 3.7Å; N121-V283 HydrophobicContact CB-CG2 4.19Å; V255-V283 HydrophobicContact CG1-CG2 3.41Å; V255-V283 VanDerWaalsContact CG1-CG2 3.41Å; W281-V283 PolarHBondContact O-N 2.96Å; V283-G294 WeakPolarHBondContact O-CA 3.28Å; V283-C295 WeakPolarHBondContact CG1-O 3.49Å; V283-C295 PolarHBondContact N-O 2.74Å; V283-C295 PolarHBondContact O-N 3.09Å; V283-C295 VanDerWaalsContact O-O 3.1Å; V283-V298 HydrophobicContact CG1-CG2 4.19Å
284Y98.4Very high95Very high4 Ų449.3 Ų49.32%0.01625%0.252CS..EExtended strand (participates in β ladder)trans-119.7145173-69-94.8000109.7L256 K258 E268 T280 W281 V292 V293L256-Y284 PolarHBondContact N-O 2.77Å; L256-Y284 PolarHBondContact O-N 3.14Å; K258-Y284 HydrophobicContact CB-CE2 3.95Å; K258-Y284 HydrophobicContact CD-CE2 3.7Å; K258-Y284 WeakPolarHBondContact CD-OH 3.28Å; K258-Y284 HydrophobicContact CG-CE2 4.44Å; K258-Y284 PolarHBondContact NZ-OH 3.15Å; E268-Y284 HydrophobicContact CB-CE1 4.43Å; E268-Y284 HydrophobicContact CG-CE1 4.49Å; T280-Y284 WeakPolarHBondContact CA-OH 3.42Å; W281-Y284 HydrophobicContact CB-CE1 4.4Å; W281-Y284 HydrophobicContact CB-CE2 3.98Å; W281-Y284 AromaticContact CD1-CZ 3.96Å; W281-Y284 PolarHBondContact N-OH 3.01Å; W281-Y284 VanDerWaalsContact N-OH 3.14Å; W281-Y284 WeakPolarHBondContact O-CE2 3.48Å; Y284-V292 HydrophobicContact CD1-CG1 4.03Å; Y284-V293 CarbonylContact C-O 3.55Å; Y284-V293 VanDerWaalsContact CA-O 3.29Å; Y284-V293 WeakPolarHBondContact CA-O 3.5Å
285I97.7Very high95.3Very high0 Ų045 Ų450%023%0.229CC..EExtended strand (participates in β ladder)trans-116.3135.6169.860.8171.6000109.6V145 V252 E254 V255 L287 V292 V293 V298V145-I285 HydrophobicContact CB-CD1 3.84Å; V145-I285 HydrophobicContact CG1-CD1 3.23Å; V145-I285 HydrophobicContact CG2-CD1 3.62Å; V145-I285 HydrophobicContact CG2-CG1 4.21Å; V252-I285 HydrophobicContact CG1-CB 4.48Å; V252-I285 HydrophobicContact CG2-CD1 4.28Å; E254-I285 WeakPolarHBondContact O-CA 3.35Å; V255-I285 HydrophobicContact CG2-CG2 4.35Å; I285-L287 HydrophobicContact CD1-CD2 3.9Å; I285-L287 HydrophobicContact CD1-CG 4.48Å; I285-V292 CarbonylContact O-C 3.48Å; I285-V292 VanDerWaalsContact O-CA 3.27Å; I285-V292 WeakPolarHBondContact O-CA 3.49Å; I285-V293 HydrophobicContact CG1-CB 3.96Å; I285-V293 PolarHBondContact N-O 2.94Å; I285-V293 PolarHBondContact O-N 3.37Å; I285-V298 HydrophobicContact CG2-CG2 3.52Å
286R97.8Very high95.5Very high44 Ų4445.5 Ų45.517%0.16623%0.232CC..EExtended strand (participates in β ladder)trans-96.6122.6166.1-177.2-179.5179.2171.39.4108.3K253 E254 L256 D290 V292K253-R286 WeakPolarHBondContact CB-O 3.22Å; K253-R286 PolarHBondContact N-O 2.64Å; E254-R286 HydrophobicContact CB-CB 4.24Å; E254-R286 PolarHBondContact N-O 3.12Å; E254-R286 PolarHBondContact O-N 3.27Å; E254-R286 IonicContact OE1-NH1 3.08Å; L256-R286 HydrophobicContact CD1-CB 4.15Å; R286-D290 IonicContact CZ-OD1 2.64Å; R286-D290 VanDerWaalsContact CZ-OD1 3.23Å; R286-D290 IonicContact NE-OD1 2.72Å; R286-D290 PolarHBondContact NE-OD1 3.47Å; R286-D290 IonicContact NH2-OD1 3.12Å; R286-D290 PolarHBondContact NH2-OD1 2.91Å; R286-V292 HydrophobicContact CB-CG2 4.18Å; R286-V292 HydrophobicContact CG-CG2 4.15Å
287L97.4Very high95.7Very high0 Ų043.7 Ų43.70%022%0.223CC..EExtended strand (participates in β ladder)trans-86.1165.1176.2-63.7178.1000110.8A168 E247 C250 A251 V252 I285 N289 D290 N291A168-L287 HydrophobicContact CB-CD2 4.07Å; E247-L287 HydrophobicContact CB-CD1 3.97Å; E247-L287 HydrophobicContact CG-CD1 3.91Å; C250-L287 HydrophobicContact CB-CB 4.3Å; C250-L287 HydrophobicContact CB-CD1 4.38Å; A251-L287 CarbonylContact O-C 3.6Å; A251-L287 VanDerWaalsContact O-CA 3.31Å; A251-L287 WeakPolarHBondContact O-CA 3.43Å; V252-L287 HydrophobicContact CG2-CD2 4.15Å; I285-L287 HydrophobicContact CD1-CD2 3.9Å; I285-L287 HydrophobicContact CD1-CG 4.48Å; L287-N289 WeakPolarHBondContact CB-OD1 3.27Å; L287-N289 PolarHBondContact O-N 2.96Å; L287-D290 WeakPolarHBondContact O-CA 3.36Å; L287-D290 PolarHBondContact O-N 3.13Å; L287-N291 HydrophobicContact CD1-CB 4.37Å; L287-N291 PolarHBondContact N-O 2.79Å
288S96.5Very high96.1Very high64 Ų6435.2 Ų35.245%0.44818%0.183SC..THydrogen-bonded Turntrans-70-15.4-179.260.50000113.9C250 A251C250-S288 WeakPolarHBondContact CA-OG 3.37Å; A251-S288 PolarHBondContact N-OG 3.12Å; A251-S288 PolarHBondContact O-N 2.84Å
289N94.3Very high96.5Very high64 Ų6431 Ų3134%0.34217%0.168SC..THydrogen-bonded Turntrans-86.710.516862.2-3.4000112.3L287 N291L287-N289 WeakPolarHBondContact CB-OD1 3.27Å; L287-N289 PolarHBondContact O-N 2.96Å; N289-N291 PolarHBondContact ND2-ND2 3.25Å; N289-N291 PolarHBondContact O-N 3.03Å; N289-N291 WeakPolarHBondContact OD1-CB 3.31Å; N289-N291 PolarHBondContact OD1-N 3.49Å
290D93.3Very high97.1Very high85 Ų8522.4 Ų22.446%0.45513%0.128SC..SBendtrans67-0.5-177.1-67.8-50.7000116.3K253 R286 L287 V292K253-D290 IonicContact NZ-OD1 3.41Å; R286-D290 IonicContact CZ-OD1 2.64Å; R286-D290 VanDerWaalsContact CZ-OD1 3.23Å; R286-D290 IonicContact NE-OD1 2.72Å; R286-D290 PolarHBondContact NE-OD1 3.47Å; R286-D290 IonicContact NH2-OD1 3.12Å; R286-D290 PolarHBondContact NH2-OD1 2.91Å; L287-D290 WeakPolarHBondContact O-CA 3.36Å; L287-D290 PolarHBondContact O-N 3.13Å; D290-V292 PolarHBondContact O-N 3.06Å
291N96Very high97.1Very high31 Ų3119.4 Ų19.417%0.16611%0.11CC..  trans-60.4137.6170.1-67.33000109.8E269 L287 N289E269-N291 HydrophobicContact CB-CB 4.11Å; E269-N291 HydrophobicContact CG-CB 4.08Å; L287-N291 HydrophobicContact CD1-CB 4.37Å; L287-N291 PolarHBondContact N-O 2.79Å; N289-N291 PolarHBondContact ND2-ND2 3.25Å; N289-N291 PolarHBondContact O-N 3.03Å; N289-N291 WeakPolarHBondContact OD1-CB 3.31Å; N289-N291 PolarHBondContact OD1-N 3.49Å
292V97.4Very high96.9Very high3 Ų321.6 Ų21.62%0.01812%0.124CC..EExtended strand (participates in β ladder)trans-114.3128.8176.2177.70000109.6L266 E268 E269 Y284 I285 R286 D290L266-V292 HydrophobicContact CB-CG2 4.11Å; L266-V292 HydrophobicContact CD1-CG2 4.18Å; L266-V292 HydrophobicContact CD2-CG2 4.47Å; L266-V292 HydrophobicContact CG-CG2 4.49Å; E268-V292 CarbonylContact C-O 3.52Å; E268-V292 WeakPolarHBondContact CA-O 3.41Å; E269-V292 WeakPolarHBondContact CB-O 3.46Å; E269-V292 PolarHBondContact N-O 3.48Å; Y284-V292 HydrophobicContact CD1-CG1 4.03Å; I285-V292 CarbonylContact O-C 3.48Å; I285-V292 VanDerWaalsContact O-CA 3.27Å; I285-V292 WeakPolarHBondContact O-CA 3.49Å; R286-V292 HydrophobicContact CB-CG2 4.18Å; R286-V292 HydrophobicContact CG-CG2 4.15Å; D290-V292 PolarHBondContact O-N 3.06Å
293V97Very high96.6Very high1 Ų120.1 Ų20.11%0.00612%0.121CC..EExtended strand (participates in β ladder)trans-125.4125.2-175.9173.10000109.5V145 I166 Y284 I285V145-V293 HydrophobicContact CG2-CG1 3.88Å; I166-V293 HydrophobicContact CB-CG1 4.37Å; I166-V293 HydrophobicContact CD1-CB 4.45Å; I166-V293 HydrophobicContact CD1-CG1 3.16Å; I166-V293 HydrophobicContact CG1-CG1 4.33Å; I166-V293 HydrophobicContact CG2-CG1 4.23Å; I166-V293 HydrophobicContact CG2-CG2 4.5Å; Y284-V293 CarbonylContact C-O 3.55Å; Y284-V293 VanDerWaalsContact CA-O 3.29Å; Y284-V293 WeakPolarHBondContact CA-O 3.5Å; I285-V293 HydrophobicContact CG1-CB 3.96Å; I285-V293 PolarHBondContact N-O 2.94Å; I285-V293 PolarHBondContact O-N 3.37Å
294G97.9Very high96.4Very high0 Ų021.8 Ų21.80%013%0.131CC..EExtended strand (participates in β ladder)trans-89.5142.5171.900000111.9R143 W281 V283R143-G294 WeakPolarHBondContact CD-O 3.24Å; R143-G294 PolarHBondContact NH1-O 3.35Å; R143-G294 VanDerWaalsContact NH1-O 3.15Å; W281-G294 VanDerWaalsContact CD1-CA 3.47Å; W281-G294 VanDerWaalsContact CG-C 3.46Å; V283-G294 WeakPolarHBondContact O-CA 3.28Å
295C98.3Very high96.2Very high0 Ų023.8 Ų23.80%014%0.144CC..EExtended strand (participates in β ladder)trans-155.2170.7177.162.70000112.1R143 V145 P282 V283 F297R143-C295 HydrophobicContact CB-CB 4.44Å; R143-C295 HydrophobicContact CG-CB 4.06Å; R143-C295 WeakPolarHBondContact O-CB 3.23Å; V145-C295 HydrophobicContact CG2-CB 3.9Å; V145-C295 VanDerWaalsContact CG2-SG 3.58Å; P282-C295 WeakPolarHBondContact CD-O 3.2Å; V283-C295 WeakPolarHBondContact CG1-O 3.49Å; V283-C295 PolarHBondContact N-O 2.74Å; V283-C295 PolarHBondContact O-N 3.09Å; V283-C295 VanDerWaalsContact O-O 3.1Å; C295-F297 PolarHBondContact SG-O 3.01Å; C295-F297 VanDerWaalsContact SG-O 3.38Å
296D98.4Very high96.1Very high24 Ų2424 Ų2413%0.12815%0.145CC..SBendtrans-73.5-38.6176.7-61.6-64000111.8N121 A141 R142 R143 R278 W281N121-D296 PolarHBondContact ND2-O 2.75Å; A141-D296 WeakPolarHBondContact CA-OD2 3.4Å; A141-D296 HydrophobicContact CB-CB 3.94Å; R142-D296 PolarHBondContact N-OD2 2.98Å; R143-D296 PolarHBondContact N-OD2 2.71Å; R143-D296 PolarHBondContact O-N 3.48Å; R278-D296 IonicContact NH1-OD1 3.26Å; R278-D296 PolarHBondContact NH1-OD1 2.66Å; W281-D296 WeakPolarHBondContact CZ3-OD2 3.41Å
297F98.2Very high96Very high4 Ų422.3 Ų22.32%0.01814%0.14CC..EExtended strand (participates in β ladder)trans-161.8166.1170.366-86.5000111.9N121 I123 F134 R137 L138 A141 I144 V145 C295 V299N121-F297 HydrophobicContact CB-CB 4.31Å; N121-F297 CarbonylContact O-C 3.35Å; N121-F297 WeakPolarHBondContact O-CA 3.28Å; N121-F297 WeakPolarHBondContact O-CB 3.08Å; I123-F297 HydrophobicContact CD1-CD2 3.84Å; I123-F297 HydrophobicContact CD1-CE2 3.62Å; I123-F297 HydrophobicContact CG1-CD2 4.03Å; I123-F297 HydrophobicContact CG1-CE2 4.2Å; F134-F297 AromaticContact CD2-CE2 3.71Å; F134-F297 HydrophobicContact CD2-CE2 3.71Å; F134-F297 AromaticContact CD2-CZ 3.78Å; F134-F297 HydrophobicContact CD2-CZ 3.78Å; F134-F297 AromaticContact CE2-CE2 3.82Å; F134-F297 HydrophobicContact CE2-CE2 3.82Å; F134-F297 AromaticContact CE2-CZ 3.79Å; F134-F297 HydrophobicContact CE2-CZ 3.79Å; R137-F297 HydrophobicContact CB-CD1 3.95Å; R137-F297 HydrophobicContact CB-CE1 3.55Å; R137-F297 HydrophobicContact CB-CZ 3.89Å; L138-F297 HydrophobicContact CB-CZ 4.37Å; A141-F297 HydrophobicContact CB-CD1 4.28Å; A141-F297 HydrophobicContact CB-CE1 3.74Å; I144-F297 WeakPolarHBondContact CA-O 3.3Å; I144-F297 HydrophobicContact CG2-CD1 3.99Å; I144-F297 HydrophobicContact CG2-CD2 4.38Å; I144-F297 HydrophobicContact CG2-CE1 3.52Å; I144-F297 HydrophobicContact CG2-CE2 3.95Å; I144-F297 HydrophobicContact CG2-CG 4.4Å; I144-F297 HydrophobicContact CG2-CZ 3.51Å; V145-F297 PolarHBondContact N-O 3.45Å; C295-F297 PolarHBondContact SG-O 3.01Å; C295-F297 VanDerWaalsContact SG-O 3.38Å; F297-V299 HydrophobicContact CD2-CG2 4.11Å; F297-V299 HydrophobicContact CE2-CG2 3.63Å
298V98.5Very high95.9Very high0 Ų022.8 Ų22.80%014%0.142CC..EExtended strand (participates in β ladder)trans-110.5133.4-179.7-174.90000109.7I116 N121 V122 I123 V145 V147 V283 I285I116-V298 HydrophobicContact CD1-CG1 3.99Å; N121-V298 PolarHBondContact O-N 2.6Å; V122-V298 WeakPolarHBondContact CA-O 3.34Å; V122-V298 HydrophobicContact CG2-CB 4.11Å; V122-V298 HydrophobicContact CG2-CG2 4.43Å; I123-V298 PolarHBondContact N-O 2.94Å; V145-V298 HydrophobicContact CB-CG1 4.3Å; V145-V298 HydrophobicContact CB-CG2 4.38Å; V145-V298 HydrophobicContact CG1-CG1 4.44Å; V145-V298 CarbonylContact O-C 3.51Å; V145-V298 WeakPolarHBondContact O-CA 3.27Å; V147-V298 HydrophobicContact CG2-CG1 3.67Å; V283-V298 HydrophobicContact CG1-CG2 4.19Å; I285-V298 HydrophobicContact CG2-CG2 3.52Å
299V97.7Very high95.7Very high0 Ų022.6 Ų22.60%015%0.15CC..EExtended strand (participates in β ladder)trans-99.6115.4171.1-1760000109.9I123 I125 F134 V145 V146 V147 I156 F297 A301I123-V299 HydrophobicContact CG1-CG2 4.36Å; I123-V299 CarbonylContact O-C 3.58Å; I123-V299 WeakPolarHBondContact O-CA 3.34Å; I125-V299 HydrophobicContact CD1-CG1 3.61Å; I125-V299 HydrophobicContact CD1-CG2 4.31Å; I125-V299 HydrophobicContact CG1-CG1 4Å; F134-V299 HydrophobicContact CD2-CG2 4.13Å; F134-V299 HydrophobicContact CE2-CG2 3.78Å; V145-V299 PolarHBondContact O-N 2.85Å; V146-V299 HydrophobicContact CG2-CB 4.41Å; V147-V299 PolarHBondContact N-O 2.76Å; I156-V299 HydrophobicContact CD1-CG1 3.84Å; F297-V299 HydrophobicContact CD2-CG2 4.11Å; F297-V299 HydrophobicContact CE2-CG2 3.63Å; V299-A301 PolarHBondContact O-N 3.12Å
300S97Very high95.6Very high1 Ų121.6 Ų21.61%0.00715%0.147CC..EExtended strand (participates in β ladder)trans-8792.3175-170.60000110.6K114 I116 I123K114-S300 PolarHBondContact O-OG 2.87Å; I116-S300 WeakPolarHBondContact CG2-OG 3.18Å; I116-S300 PolarHBondContact N-OG 3.11Å; I116-S300 VanDerWaalsContact N-OG 3.08Å; I123-S300 WeakPolarHBondContact O-CB 3.01Å; I123-S300 PolarHBondContact O-N 3.03Å
301A94.6Very high95.8Very high9 Ų917.9 Ų17.97%0.07413%0.126CC..  trans-10745177.800000111.2V147 G148 I152 A153 V299V147-A301 CarbonylContact O-C 3.51Å; V147-A301 VanDerWaalsContact O-C 3.31Å; V147-A301 WeakPolarHBondContact O-CA 3.25Å; V147-A301 PolarHBondContact O-N 3.48Å; G148-A301 WeakPolarHBondContact CA-O 3.24Å; I152-A301 HydrophobicContact CB-CB 4.37Å; I152-A301 HydrophobicContact CG2-CB 4Å; A153-A301 HydrophobicContact CB-CB 3.78Å; V299-A301 PolarHBondContact O-N 3.12Å
302T92.9Very high95.8Very high50 Ų5019 Ų1931%0.30713%0.134SC..SBendtrans-96.314-171.4640000114.8K114 I116 V147K114-T302 PolarHBondContact O-OG1 2.8Å; I116-T302 HydrophobicContact CG2-CG2 3.63Å; V147-T302 HydrophobicContact CB-CG2 4.44Å; V147-T302 HydrophobicContact CG1-CG2 3.87Å; V147-T302 WeakPolarHBondContact O-CG2 3.08Å
303G91.5Very high95.7Very high38 Ų3821.1 Ų21.139%0.39215%0.147SC..  trans112-164.8-176.200000111.9K114K114-G303 VanDerWaalsContact CB-O 3.28Å; K114-G303 WeakPolarHBondContact CB-O 3.2Å; K114-G303 PolarHBondContact N-O 3.19Å
304V92.6Very high95.4Very high36 Ų3626.4 Ų26.422%0.21819%0.191CC..EExtended strand (participates in β ladder)trans-138.7151.5-165.2-54.70000109.6R112 R360R112-V304 CarbonylContact O-C 3.05Å; R112-V304 VanDerWaalsContact O-CA 3.28Å; R112-V304 WeakPolarHBondContact O-CA 3.18Å; V304-R360 HydrophobicContact CG2-CB 4.11Å
305V94.4Very high95.2Very high45 Ų4529.8 Ų29.827%0.27321%0.207SC..EExtended strand (participates in β ladder)trans-116.6128.4-179.8-177.80000108.6G111 R112 K114 N307G111-V305 CarbonylContact C-O 3.59Å; G111-V305 WeakPolarHBondContact CA-O 3.43Å; R112-V305 HydrophobicContact CG-CB 4.22Å; R112-V305 PolarHBondContact N-O 3.25Å; R112-V305 PolarHBondContact O-N 3Å; K114-V305 HydrophobicContact CB-CG2 4.05Å; K114-V305 HydrophobicContact CG-CG2 4.2Å; V305-N307 PolarHBondContact O-N 2.71Å
306P96.6Very high95.1Very high4 Ų429.9 Ų29.93%0.02621%0.207CC..EExtended strand (participates in β ladder)trans-54.1136.3176.7-30.539.6000113.4R112 V308 D323 D344R112-P306 PolarHBondContact NH1-O 3.29Å; R112-P306 VanDerWaalsContact NH1-O 3.17Å; P306-V308 VanDerWaalsContact C-N 3.32Å; P306-V308 HydrophobicContact CB-CG1 3.97Å; P306-V308 PolarHBondContact O-N 3.43Å; P306-V308 VanDerWaalsContact O-N 3.15Å; P306-D323 WeakPolarHBondContact CD-O 3.37Å; P306-D344 WeakPolarHBondContact CA-O 3.39Å; P306-D344 WeakPolarHBondContact CB-O 3.21Å
307N94.8Very high94.9Very high10 Ų1033 Ų335%0.05323%0.229CC..SBendtrans-90.766.6-179.2-76.6-19.8000111.4T109 G110 G111 R112 F221 V305T109-N307 WeakPolarHBondContact CB-O 3.35Å; T109-N307 WeakPolarHBondContact O-CB 3.28Å; T109-N307 PolarHBondContact O-ND2 2.85Å; T109-N307 PolarHBondContact OG1-O 2.81Å; G110-N307 WeakPolarHBondContact O-CB 3.38Å; G110-N307 PolarHBondContact O-N 3.38Å; G111-N307 PolarHBondContact O-ND2 3.47Å; R112-N307 WeakPolarHBondContact CB-OD1 3.37Å; R112-N307 WeakPolarHBondContact CD-OD1 3.29Å; R112-N307 VanDerWaalsContact CG-OD1 3.28Å; R112-N307 WeakPolarHBondContact CG-OD1 3.29Å; R112-N307 PolarHBondContact N-ND2 3.24Å; R112-N307 PolarHBondContact N-OD1 2.71Å; R112-N307 PolarHBondContact NH1-OD1 2.97Å; F221-N307 HydrophobicContact CE1-CB 4.47Å; V305-N307 PolarHBondContact O-N 2.71Å
308V95.7Very high94.9Very high10 Ų1033.6 Ų33.66%0.06123%0.232CC..  trans-114.7-9.9-172.9-54.90000113.7P306 T310 F311 V312 G324 L326 S345P306-V308 VanDerWaalsContact C-N 3.32Å; P306-V308 HydrophobicContact CB-CG1 3.97Å; P306-V308 PolarHBondContact O-N 3.43Å; P306-V308 VanDerWaalsContact O-N 3.15Å; V308-T310 PolarHBondContact O-N 3.29Å; V308-T310 VanDerWaalsContact O-N 3.09Å; V308-F311 PolarHBondContact O-N 3.31Å; V308-V312 HydrophobicContact CB-CG2 4.19Å; V308-V312 HydrophobicContact CG2-CG2 3.97Å; V308-V312 PolarHBondContact O-N 2.92Å; V308-G324 WeakPolarHBondContact CG2-O 3.41Å; V308-L326 HydrophobicContact CB-CD2 4.1Å; V308-L326 HydrophobicContact CB-CG 4.1Å; V308-L326 HydrophobicContact CG1-CD1 4.19Å; V308-L326 HydrophobicContact CG1-CD2 4.24Å; V308-L326 HydrophobicContact CG1-CG 3.69Å; V308-S345 WeakPolarHBondContact CG1-O 3.07Å
309G91.8Very high94.9Very high59 Ų5938.2 Ų38.261%0.60826%0.257SS*.THydrogen-bonded Turntrans-57.8-30-170.100000114.6F311G309-F311 VanDerWaalsContact C-N 3.25Å; G309-F311 PolarHBondContact O-N 2.83Å
310T93Very high94.9Very high44 Ų4441.3 Ų41.327%0.2728%0.275SS..THydrogen-bonded Turntrans-65.9-26.5175.4-53.60000113.2V83 V308V83-T310 WeakPolarHBondContact O-CG2 3.28Å; V308-T310 PolarHBondContact O-N 3.29Å; V308-T310 VanDerWaalsContact O-N 3.09Å
311F96.7Very high95Very high6 Ų642.3 Ų42.33%0.02628%0.283CS..THydrogen-bonded Turntrans-100.9-32-173.7-48.3-65.8000112.8V11 V82 L85 L107 T109 V308 G309 T313 N316 F318V11-F311 HydrophobicContact CG1-CZ 4.13Å; V82-F311 HydrophobicContact CB-CE1 4.49Å; V82-F311 HydrophobicContact CG1-CE1 3.7Å; V82-F311 HydrophobicContact CG1-CZ 4.35Å; L85-F311 HydrophobicContact CB-CD1 3.93Å; L85-F311 HydrophobicContact CD2-CB 4.38Å; L85-F311 HydrophobicContact CD2-CD1 4.29Å; L107-F311 HydrophobicContact CD1-CB 4.1Å; L107-F311 HydrophobicContact CD1-CD1 4.34Å; L107-F311 HydrophobicContact CD1-CD2 3.93Å; L107-F311 HydrophobicContact CD1-CE2 4.48Å; L107-F311 HydrophobicContact CD1-CG 3.85Å; L107-F311 HydrophobicContact CD2-CD1 4.06Å; L107-F311 HydrophobicContact CD2-CD2 4.28Å; L107-F311 HydrophobicContact CD2-CE1 3.84Å; L107-F311 HydrophobicContact CD2-CE2 4.09Å; L107-F311 HydrophobicContact CD2-CG 4.27Å; L107-F311 HydrophobicContact CD2-CZ 3.87Å; T109-F311 HydrophobicContact CG2-CE2 3.55Å; T109-F311 HydrophobicContact CG2-CZ 3.73Å; V308-F311 PolarHBondContact O-N 3.31Å; G309-F311 VanDerWaalsContact C-N 3.25Å; G309-F311 PolarHBondContact O-N 2.83Å; F311-T313 PolarHBondContact O-N 3.12Å; F311-T313 VanDerWaalsContact O-N 3.09Å; F311-N316 WeakPolarHBondContact O-CB 3.26Å; F311-N316 PolarHBondContact O-ND2 2.86Å; F311-N316 VanDerWaalsContact O-ND2 3.09Å; F311-F318 HydrophobicContact CB-CD2 4.43Å; F311-F318 HydrophobicContact CB-CE2 3.8Å; F311-F318 HydrophobicContact CB-CZ 4.44Å; F311-F318 WeakPolarHBondContact O-CE2 3.46Å
312V96.3Very high95Very high54 Ų5450.6 Ų50.633%0.32733%0.326SS..  trans-77.496.5-178.9-175.60000109.6V308 F318 V320 L326V308-V312 HydrophobicContact CB-CG2 4.19Å; V308-V312 HydrophobicContact CG2-CG2 3.97Å; V308-V312 PolarHBondContact O-N 2.92Å; V312-F318 HydrophobicContact CG2-CB 4.2Å; V312-F318 HydrophobicContact CG2-CD2 4.31Å; V312-V320 HydrophobicContact CG1-CG2 3.91Å; V312-V320 HydrophobicContact CG2-CG2 3.85Å; V312-L326 HydrophobicContact CG2-CD2 3.82Å
313T95.6Very high95.1Very high49 Ų4951.8 Ų51.830%0.30133%0.331SS..BIsolated β-bridgetrans-138.1168.1-176.862.40000110F311 E315 N316F311-T313 PolarHBondContact O-N 3.12Å; F311-T313 VanDerWaalsContact O-N 3.09Å; T313-E315 PolarHBondContact O-N 2.62Å; T313-E315 VanDerWaalsContact O-N 3.17Å; T313-E315 WeakPolarHBondContact OG1-CG 3.47Å; T313-E315 PolarHBondContact OG1-OE1 2.75Å; T313-N316 CarbonylContact O-C 3.55Å; T313-N316 VanDerWaalsContact O-C 3.27Å; T313-N316 PolarHBondContact O-N 3.43Å; T313-N316 PolarHBondContact OG1-ND2 3.02Å; T313-N316 VanDerWaalsContact OG1-ND2 3.08Å
314A91.3Very high95.3Very high112 Ų11251.1 Ų51.193%0.92632%0.324SS*.THydrogen-bonded Turntrans-61.1-25.4179.200000113.9
315E93.1Very high95.6Very high71 Ų7149.4 Ų49.433%0.33231%0.314SS..THydrogen-bonded Turntrans-83.5-15.8175.858.9-176.5165.200113.4H84 T313H84-E315 VanDerWaalsContact CE1-CD 3.46Å; H84-E315 IonicContact CE1-OE1 3.28Å; H84-E315 PolarHBondContact CE1-OE1 3.45Å; H84-E315 IonicContact CE1-OE2 3.97Å; H84-E315 PolarHBondContact CE1-OE2 2.81Å; H84-E315 IonicContact ND1-OE1 3.47Å; H84-E315 PolarHBondContact ND1-OE1 2.69Å; H84-E315 IonicContact NE2-OE1 2.86Å; H84-E315 IonicContact NE2-OE2 3.4Å; T313-E315 PolarHBondContact O-N 2.62Å; T313-E315 VanDerWaalsContact O-N 3.17Å; T313-E315 WeakPolarHBondContact OG1-CG 3.47Å; T313-E315 PolarHBondContact OG1-OE1 2.75Å
316N96.4Very high95.8Very high1 Ų147.3 Ų47.31%0.00530%0.301CS..BIsolated β-bridgetrans-124.888.3179.9-57.7-45.4000109L85 S87 F311 T313 F318L85-N316 PolarHBondContact O-ND2 3.25Å; L85-N316 PolarHBondContact O-OD1 3.23Å; S87-N316 VanDerWaalsContact CB-OD1 3.23Å; S87-N316 WeakPolarHBondContact CB-OD1 3.39Å; S87-N316 PolarHBondContact N-OD1 2.72Å; S87-N316 PolarHBondContact OG-OD1 2.84Å; F311-N316 WeakPolarHBondContact O-CB 3.26Å; F311-N316 PolarHBondContact O-ND2 2.86Å; F311-N316 VanDerWaalsContact O-ND2 3.09Å; T313-N316 CarbonylContact O-C 3.55Å; T313-N316 VanDerWaalsContact O-C 3.27Å; T313-N316 PolarHBondContact O-N 3.43Å; T313-N316 PolarHBondContact OG1-ND2 3.02Å; T313-N316 VanDerWaalsContact OG1-ND2 3.08Å; N316-F318 HydrophobicContact CB-CD2 3.8Å; N316-F318 HydrophobicContact CB-CE2 3.6Å; N316-F318 WeakPolarHBondContact O-CD2 3.4Å; N316-F318 PolarHBondContact O-N 3.28Å
317P94.5Very high95.9Very high91 Ų9150.2 Ų50.259%0.59132%0.316SS*.  trans-77.162.5-171.633.6-37.4000111.8S335P317-S335 PolarHBondContact O-OG 3.33Å
318F98.3Very high96.1Very high15 Ų1549.8 Ų49.87%0.06631%0.314CS..  trans-65.7132.5173-71.5-74.3000110.7L85 L107 F311 V312 N316 V320 L326 T334 S335 V336 V339L85-F318 HydrophobicContact CD2-CE2 3.84Å; L85-F318 HydrophobicContact CD2-CZ 3.69Å; L107-F318 HydrophobicContact CD1-CE1 4.17Å; L107-F318 HydrophobicContact CD1-CE2 4.49Å; L107-F318 HydrophobicContact CD1-CZ 3.76Å; F311-F318 HydrophobicContact CB-CD2 4.43Å; F311-F318 HydrophobicContact CB-CE2 3.8Å; F311-F318 HydrophobicContact CB-CZ 4.44Å; F311-F318 WeakPolarHBondContact O-CE2 3.46Å; V312-F318 HydrophobicContact CG2-CB 4.2Å; V312-F318 HydrophobicContact CG2-CD2 4.31Å; N316-F318 HydrophobicContact CB-CD2 3.8Å; N316-F318 HydrophobicContact CB-CE2 3.6Å; N316-F318 WeakPolarHBondContact O-CD2 3.4Å; N316-F318 PolarHBondContact O-N 3.28Å; F318-V320 HydrophobicContact CB-CG2 4.46Å; F318-L326 HydrophobicContact CB-CD2 3.68Å; F318-L326 HydrophobicContact CD1-CD1 4.29Å; F318-L326 HydrophobicContact CD1-CD2 3.79Å; F318-L326 HydrophobicContact CD2-CD2 4.31Å; F318-L326 HydrophobicContact CE1-CD1 4.27Å; F318-L326 HydrophobicContact CE1-CD2 4.5Å; F318-L326 HydrophobicContact CG-CD2 3.67Å; F318-T334 HydrophobicContact CD1-CG2 4.21Å; F318-T334 HydrophobicContact CE1-CG2 4.01Å; F318-T334 VanDerWaalsContact CE1-OG1 3.32Å; F318-T334 WeakPolarHBondContact CE1-OG1 3.22Å; F318-S335 WeakPolarHBondContact CA-OG 3.41Å; F318-V336 HydrophobicContact CD1-CB 4.12Å; F318-V336 HydrophobicContact CD1-CG2 3.57Å; F318-V336 HydrophobicContact CD2-CG2 4.12Å; F318-V336 HydrophobicContact CE1-CB 3.72Å; F318-V336 HydrophobicContact CE1-CG2 3.58Å; F318-V336 HydrophobicContact CE2-CG2 4.14Å; F318-V336 HydrophobicContact CG-CG2 3.85Å; F318-V336 HydrophobicContact CZ-CB 4.12Å; F318-V336 HydrophobicContact CZ-CG2 3.88Å; F318-V339 HydrophobicContact CE1-CB 4.27Å; F318-V339 HydrophobicContact CE1-CG1 3.78Å; F318-V339 HydrophobicContact CZ-CG1 3.91Å
319N98.4Very high96.2Very high98 Ų9852.1 Ų52.152%0.52433%0.326SS..  trans-74.5124.5162.9-70.7-11.2000107.7L327 S335N319-L327 HydrophobicContact CB-CB 4.16Å; N319-L327 HydrophobicContact CB-CD2 4.41Å; N319-L327 PolarHBondContact O-N 2.88Å; N319-S335 PolarHBondContact N-OG 3.3Å
320V98.2Very high96.5Very high64 Ų6453 Ų5339%0.38832%0.316SS..BIsolated β-bridgetrans-114.2129-178.5-176.80000107.9V312 F318 G324 G325V312-V320 HydrophobicContact CG1-CG2 3.91Å; V312-V320 HydrophobicContact CG2-CG2 3.85Å; F318-V320 HydrophobicContact CB-CG2 4.46Å; V320-G324 VanDerWaalsContact CG1-C 3.5Å; V320-G325 CarbonylContact C-O 3.57Å; V320-G325 WeakPolarHBondContact CA-O 3.29Å
321A97.6Very high96.7Very high22 Ų2251.4 Ų51.418%0.18231%0.306CS..  trans-72.2167.7175.800000111.5D323 G324 G325 L327 T347A321-D323 WeakPolarHBondContact CB-OD1 3.28Å; A321-D323 PolarHBondContact O-N 2.75Å; A321-D323 VanDerWaalsContact O-N 3.1Å; A321-G324 PolarHBondContact O-N 3.34Å; A321-G325 PolarHBondContact N-O 2.67Å; A321-L327 HydrophobicContact CB-CD1 4.31Å; A321-T347 HydrophobicContact CB-CG2 3.77Å
322D95.8Very high96.8Very high183 Ų18351.1 Ų51.198%0.97931%0.305SS*.THydrogen-bonded Turntrans-59.5-25.8-177.7-69.6-20.1000113.6G324D322-G324 VanDerWaalsContact C-N 3.27Å; D322-G324 PolarHBondContact O-N 3.4Å
323D94.4Very high96.9Very high76 Ų7650.4 Ų50.441%0.40630%0.298SS..THydrogen-bonded Turntrans-85.73.3177.173.8-15.9000113.9P306 A321 G325 T347 R360P306-D323 WeakPolarHBondContact CD-O 3.37Å; A321-D323 WeakPolarHBondContact CB-OD1 3.28Å; A321-D323 PolarHBondContact O-N 2.75Å; A321-D323 VanDerWaalsContact O-N 3.1Å; D323-G325 VanDerWaalsContact C-N 3.35Å; D323-G325 PolarHBondContact OD1-N 2.86Å; D323-G325 VanDerWaalsContact OD1-N 3.1Å; D323-T347 PolarHBondContact OD1-OG1 3.1Å; D323-T347 PolarHBondContact OD2-OG1 2.82Å; D323-R360 IonicContact OD1-NH2 3.27Å; D323-R360 IonicContact OD2-CZ 3.6Å; D323-R360 IonicContact OD2-NE 2.65Å; D323-R360 IonicContact OD2-NH2 2.58Å; D323-R360 PolarHBondContact OD2-NH2 2.92Å
324G96.6Very high97.1Very high24 Ų2448.8 Ų48.825%0.24729%0.288CS..SBendtrans84.32.8179.100000114.5V308 V320 A321 D322V308-G324 WeakPolarHBondContact CG2-O 3.41Å; V320-G324 VanDerWaalsContact CG1-C 3.5Å; A321-G324 PolarHBondContact O-N 3.34Å; D322-G324 VanDerWaalsContact C-N 3.27Å; D322-G324 PolarHBondContact O-N 3.4Å
325G98.2Very high97.4Very high0 Ų046 Ų460%026%0.261CS..PPolyproline II helixtrans-79151.117700000112.4V320 A321 D323 L327 T347V320-G325 CarbonylContact C-O 3.57Å; V320-G325 WeakPolarHBondContact CA-O 3.29Å; A321-G325 PolarHBondContact N-O 2.67Å; D323-G325 VanDerWaalsContact C-N 3.35Å; D323-G325 PolarHBondContact OD1-N 2.86Å; D323-G325 VanDerWaalsContact OD1-N 3.1Å; G325-L327 PolarHBondContact O-N 3.27Å; G325-T347 WeakPolarHBondContact CA-OG1 3.33Å
326L98.7Very high97.7Very high0 Ų043 Ų430%025%0.248CC..EExtended strand (participates in β ladder)trans-63.4121168.3-61.3178.9000109.1L107 V308 V312 F318 I328 T334 A341 S345 C346 T347L107-L326 HydrophobicContact CB-CD1 4.25Å; L107-L326 HydrophobicContact CD1-CD1 3.65Å; V308-L326 HydrophobicContact CB-CD2 4.1Å; V308-L326 HydrophobicContact CB-CG 4.1Å; V308-L326 HydrophobicContact CG1-CD1 4.19Å; V308-L326 HydrophobicContact CG1-CD2 4.24Å; V308-L326 HydrophobicContact CG1-CG 3.69Å; V312-L326 HydrophobicContact CG2-CD2 3.82Å; F318-L326 HydrophobicContact CB-CD2 3.68Å; F318-L326 HydrophobicContact CD1-CD1 4.29Å; F318-L326 HydrophobicContact CD1-CD2 3.79Å; F318-L326 HydrophobicContact CD2-CD2 4.31Å; F318-L326 HydrophobicContact CE1-CD1 4.27Å; F318-L326 HydrophobicContact CE1-CD2 4.5Å; F318-L326 HydrophobicContact CG-CD2 3.67Å; L326-I328 PolarHBondContact O-N 3.11Å; L326-T334 HydrophobicContact CB-CG2 4.23Å; L326-T334 HydrophobicContact CD1-CG2 4.17Å; L326-A341 HydrophobicContact CB-CB 4.27Å; L326-A341 HydrophobicContact CD1-CB 3.96Å; L326-S345 PolarHBondContact N-O 2.83Å; L326-C346 HydrophobicContact CB-CB 4.34Å; L326-C346 CarbonylContact O-C 3.49Å; L326-C346 WeakPolarHBondContact O-CA 3.47Å; L326-C346 VanDerWaalsContact O-CB 3.26Å; L326-C346 WeakPolarHBondContact O-CB 3.47Å; L326-T347 PolarHBondContact O-N 3.46Å
327L98.7Very high97.7Very high65 Ų6549.8 Ų49.834%0.3428%0.28SS..EExtended strand (participates in β ladder)trans-69.5124.9176.8-169.870.5000109N319 A321 G325N319-L327 HydrophobicContact CB-CB 4.16Å; N319-L327 HydrophobicContact CB-CD2 4.41Å; N319-L327 PolarHBondContact O-N 2.88Å; A321-L327 HydrophobicContact CB-CD1 4.31Å; G325-L327 PolarHBondContact O-N 3.27Å
328I98.7Very high97.9Very high2 Ų246.4 Ų46.41%0.0126%0.257CS..EExtended strand (participates in β ladder)trans-117.7146.2179.652.9158.5000112.1L326 M332 E333 T334 A341 C346 T347 G349 W350 M368L326-I328 PolarHBondContact O-N 3.11Å; I328-M332 HydrophobicContact CD1-CE 4.43Å; I328-M332 HydrophobicContact CD1-SD 3.39Å; I328-M332 WeakPolarHBondContact CD1-SD 3.43Å; I328-E333 CarbonylContact C-O 3.55Å; I328-E333 WeakPolarHBondContact CA-O 3.49Å; I328-T334 HydrophobicContact CG2-CG2 4.02Å; I328-A341 HydrophobicContact CG2-CB 3.9Å; I328-C346 HydrophobicContact CD1-CB 4.27Å; I328-C346 HydrophobicContact CG1-CB 4.19Å; I328-C346 HydrophobicContact CG2-CB 3.93Å; I328-T347 WeakPolarHBondContact CG1-O 3.33Å; I328-T347 PolarHBondContact N-O 3.05Å; I328-G349 WeakPolarHBondContact O-CA 3.28Å; I328-G349 PolarHBondContact O-N 2.98Å; I328-W350 HydrophobicContact CD1-CH2 4.28Å; I328-W350 HydrophobicContact CD1-CZ3 3.87Å; I328-W350 HydrophobicContact CG1-CZ3 4.13Å; I328-M368 HydrophobicContact CD1-CE 3.62Å
329N98.2Very high97.9Very high59 Ų5945.8 Ų45.832%0.31625%0.254SS..  trans-81.8-177.1170.669.65.8000111.7Q331 M332 E333 W350N329-Q331 PolarHBondContact O-N 2.86Å; N329-Q331 VanDerWaalsContact O-N 3.15Å; N329-Q331 WeakPolarHBondContact OD1-CA 3.08Å; N329-Q331 WeakPolarHBondContact OD1-CB 3.44Å; N329-Q331 PolarHBondContact OD1-N 2.9Å; N329-M332 PolarHBondContact O-N 3.17Å; N329-M332 PolarHBondContact OD1-N 3.31Å; N329-E333 PolarHBondContact N-O 3.01Å; N329-E333 PolarHBondContact ND2-OE2 2.95Å; N329-E333 VanDerWaalsContact OD1-CB 3.32Å; N329-E333 WeakPolarHBondContact OD1-CB 3.24Å; N329-E333 PolarHBondContact OD1-N 3.01Å; N329-E333 PolarHBondContact OD1-O 2.81Å; N329-W350 WeakPolarHBondContact O-CZ3 3.2Å
330D97.3Very high97.9Very high76 Ų7641.1 Ų41.141%0.40623%0.229SC..THydrogen-bonded Turntrans-67.7-2.5176.161.53.4000114.3W350 F371 L387D330-W350 HydrophobicContact CB-CB 4.37Å; D330-F371 WeakPolarHBondContact O-CE1 3.46Å; D330-L387 HydrophobicContact CB-CD1 4.38Å
331Q98.1Very high98Very high11 Ų1138 Ų385%0.05121%0.211CC..THydrogen-bonded Turntrans-102.310.4168.9-57.7-58.3-67.600112.2N329 E333 Y340 C375 M385N329-Q331 PolarHBondContact O-N 2.86Å; N329-Q331 VanDerWaalsContact O-N 3.15Å; N329-Q331 WeakPolarHBondContact OD1-CA 3.08Å; N329-Q331 WeakPolarHBondContact OD1-CB 3.44Å; N329-Q331 PolarHBondContact OD1-N 2.9Å; Q331-E333 HydrophobicContact CB-CG 3.86Å; Q331-E333 PolarHBondContact O-N 2.85Å; Q331-E333 VanDerWaalsContact O-N 3.16Å; Q331-Y340 VanDerWaalsContact O-CD1 3.29Å; Q331-Y340 WeakPolarHBondContact O-CD1 3.26Å; Q331-Y340 VanDerWaalsContact O-CE1 3.23Å; Q331-Y340 WeakPolarHBondContact O-CE1 3.28Å; Q331-C375 WeakPolarHBondContact O-CB 3.47Å; Q331-M385 PolarHBondContact NE2-O 2.86Å
332M98.6Very high98Very high0 Ų037 Ų370%020%0.202CC..SBendtrans62.114-173.2-56.2-74.3156.200113.9I328 N329 Y340 A341 W350 M368 F371 A372 F391I328-M332 HydrophobicContact CD1-CE 4.43Å; I328-M332 HydrophobicContact CD1-SD 3.39Å; I328-M332 WeakPolarHBondContact CD1-SD 3.43Å; N329-M332 PolarHBondContact O-N 3.17Å; N329-M332 PolarHBondContact OD1-N 3.31Å; M332-Y340 HydrophobicContact CB-CD1 4.17Å; M332-Y340 CarbonylContact O-C 3.55Å; M332-Y340 WeakPolarHBondContact O-CA 3.34Å; M332-Y340 VanDerWaalsContact O-CB 3.3Å; M332-Y340 WeakPolarHBondContact O-CB 3.24Å; M332-A341 PolarHBondContact O-N 3.31Å; M332-W350 HydrophobicContact CE-CH2 3.69Å; M332-W350 HydrophobicContact CE-CZ3 4.2Å; M332-M368 HydrophobicContact SD-CB 4.49Å; M332-M368 HydrophobicContact SD-CE 4.29Å; M332-F371 HydrophobicContact CE-CB 4.37Å; M332-F371 HydrophobicContact CE-CD1 3.35Å; M332-F371 HydrophobicContact CE-CE1 4.01Å; M332-F371 HydrophobicContact CE-CG 4.26Å; M332-F371 HydrophobicContact CG-CD1 3.61Å; M332-F371 HydrophobicContact CG-CE1 4.22Å; M332-F371 HydrophobicContact SD-CD1 4.28Å; M332-A372 HydrophobicContact CB-CB 3.91Å; M332-A372 HydrophobicContact CG-CB 4Å; M332-F391 HydrophobicContact CE-CE1 3.85Å; M332-F391 HydrophobicContact CE-CE2 3.7Å; M332-F391 HydrophobicContact CE-CZ 3.23Å
333E98.6Very high98.1Very high40 Ų4028.3 Ų28.319%0.18716%0.155CC..BIsolated β-bridgetrans-82.5137.1-179.9-61.3169.8149.800110.1I328 N329 Q331 Y340 N379I328-E333 CarbonylContact C-O 3.55Å; I328-E333 WeakPolarHBondContact CA-O 3.49Å; N329-E333 PolarHBondContact N-O 3.01Å; N329-E333 PolarHBondContact ND2-OE2 2.95Å; N329-E333 VanDerWaalsContact OD1-CB 3.32Å; N329-E333 WeakPolarHBondContact OD1-CB 3.24Å; N329-E333 PolarHBondContact OD1-N 3.01Å; N329-E333 PolarHBondContact OD1-O 2.81Å; Q331-E333 HydrophobicContact CB-CG 3.86Å; Q331-E333 PolarHBondContact O-N 2.85Å; Q331-E333 VanDerWaalsContact O-N 3.16Å; E333-Y340 HydrophobicContact CB-CD1 4.49Å; E333-Y340 HydrophobicContact CB-CE1 4.35Å; E333-Y340 HydrophobicContact CG-CD1 3.76Å; E333-Y340 HydrophobicContact CG-CE1 3.21Å; E333-Y340 HydrophobicContact CG-CE2 4.41Å; E333-Y340 PolarHBondContact OE1-OH 3.46Å; E333-N379 PolarHBondContact OE1-ND2 3.44Å
334T98.8Very high98.2Very high14 Ų1425.2 Ų25.29%0.08614%0.139CC..  trans-80.4178.4168.672.80000110.5F318 L326 I328 V336 V339 A341F318-T334 HydrophobicContact CD1-CG2 4.21Å; F318-T334 HydrophobicContact CE1-CG2 4.01Å; F318-T334 VanDerWaalsContact CE1-OG1 3.32Å; F318-T334 WeakPolarHBondContact CE1-OG1 3.22Å; L326-T334 HydrophobicContact CB-CG2 4.23Å; L326-T334 HydrophobicContact CD1-CG2 4.17Å; I328-T334 HydrophobicContact CG2-CG2 4.02Å; T334-V336 PolarHBondContact O-N 3.23Å; T334-V336 PolarHBondContact OG1-N 3.32Å; T334-V336 VanDerWaalsContact OG1-N 3.17Å; T334-V336 PolarHBondContact OG1-O 3.29Å; T334-V339 WeakPolarHBondContact CB-O 3.42Å; T334-V339 HydrophobicContact CG2-CG1 4.35Å; T334-V339 WeakPolarHBondContact CG2-O 3.31Å; T334-V339 PolarHBondContact N-O 3.27Å; T334-V339 PolarHBondContact OG1-O 3.33Å; T334-A341 HydrophobicContact CG2-CB 3.84Å
335S98.2Very high98.3Very high53 Ų5324 Ų2437%0.37113%0.127SC..SBendtrans-68-10.6171.763.70000114.5P317 F318 N319P317-S335 PolarHBondContact O-OG 3.33Å; F318-S335 WeakPolarHBondContact CA-OG 3.41Å; N319-S335 PolarHBondContact N-OG 3.3Å
336V98.5Very high98.3Very high10 Ų1024 Ų246%0.06113%0.127CC..SBendtrans-94.6125178177.10000109.1F318 T334 D338 V339F318-V336 HydrophobicContact CD1-CB 4.12Å; F318-V336 HydrophobicContact CD1-CG2 3.57Å; F318-V336 HydrophobicContact CD2-CG2 4.12Å; F318-V336 HydrophobicContact CE1-CB 3.72Å; F318-V336 HydrophobicContact CE1-CG2 3.58Å; F318-V336 HydrophobicContact CE2-CG2 4.14Å; F318-V336 HydrophobicContact CG-CG2 3.85Å; F318-V336 HydrophobicContact CZ-CB 4.12Å; F318-V336 HydrophobicContact CZ-CG2 3.88Å; T334-V336 PolarHBondContact O-N 3.23Å; T334-V336 PolarHBondContact OG1-N 3.32Å; T334-V336 VanDerWaalsContact OG1-N 3.17Å; T334-V336 PolarHBondContact OG1-O 3.29Å; V336-D338 PolarHBondContact O-N 3.46Å; V336-V339 HydrophobicContact CB-CB 4.16Å; V336-V339 HydrophobicContact CB-CG2 4.14Å; V336-V339 HydrophobicContact CG1-CB 4.22Å; V336-V339 HydrophobicContact CG1-CG2 3.64Å; V336-V339 WeakPolarHBondContact O-CB 3.49Å; V336-V339 PolarHBondContact O-N 3.04Å
337Q97.4Very high98.3Very high143 Ų14325 Ų2567%0.66813%0.133SC*.THydrogen-bonded Turntrans-51.9131.5-177.4-176.562.950.700111.9V339Q337-V339 PolarHBondContact O-N 3.49Å
338D98.3Very high98.2Very high20 Ų2022.9 Ų22.911%0.10713%0.125CC..THydrogen-bonded Turntrans6315.8178.8-55.2-41.1000115.1K90 R103 K104 L105 V336K90-D338 WeakPolarHBondContact CE-OD2 3.49Å; K90-D338 IonicContact NZ-OD2 2.68Å; K90-D338 PolarHBondContact NZ-OD2 3.26Å; R103-D338 WeakPolarHBondContact O-CB 3.46Å; K104-D338 WeakPolarHBondContact CA-O 3.22Å; K104-D338 HydrophobicContact CD-CB 4.02Å; K104-D338 IonicContact NZ-OD1 3.97Å; K104-D338 PolarHBondContact NZ-OD1 3.39Å; L105-D338 PolarHBondContact N-O 3.37Å; V336-D338 PolarHBondContact O-N 3.46Å
339V98.8Very high98.2Very high1 Ų124.8 Ų24.81%0.00615%0.145CC..EExtended strand (participates in β ladder)trans-113.3123.4173.7-174.50000109.8Y102 L105 L107 F318 T334 V336 Q337Y102-V339 HydrophobicContact CE2-CG2 4.33Å; L105-V339 HydrophobicContact CB-CG1 4.47Å; L105-V339 HydrophobicContact CB-CG2 4.28Å; L105-V339 HydrophobicContact CD2-CG1 4.06Å; L105-V339 HydrophobicContact CD2-CG2 4.08Å; L105-V339 HydrophobicContact CG-CG1 4.17Å; L105-V339 CarbonylContact O-C 3.54Å; L105-V339 WeakPolarHBondContact O-CA 3.27Å; L107-V339 HydrophobicContact CD1-CG1 3.82Å; L107-V339 HydrophobicContact CG-CG1 3.92Å; F318-V339 HydrophobicContact CE1-CB 4.27Å; F318-V339 HydrophobicContact CE1-CG1 3.78Å; F318-V339 HydrophobicContact CZ-CG1 3.91Å; T334-V339 WeakPolarHBondContact CB-O 3.42Å; T334-V339 HydrophobicContact CG2-CG1 4.35Å; T334-V339 WeakPolarHBondContact CG2-O 3.31Å; T334-V339 PolarHBondContact N-O 3.27Å; T334-V339 PolarHBondContact OG1-O 3.33Å; V336-V339 HydrophobicContact CB-CB 4.16Å; V336-V339 HydrophobicContact CB-CG2 4.14Å; V336-V339 HydrophobicContact CG1-CB 4.22Å; V336-V339 HydrophobicContact CG1-CG2 3.64Å; V336-V339 WeakPolarHBondContact O-CB 3.49Å; V336-V339 PolarHBondContact O-N 3.04Å; Q337-V339 PolarHBondContact O-N 3.49Å
340Y98.9Very high98.1Very high0 Ų023.7 Ų23.70%014%0.137CC..EExtended strand (participates in β ladder)trans-108163.2177.7-61.1-104.9000109.1K104 L105 C106 L107 Q331 M332 E333 C375 M376 N379K104-Y340 HydrophobicContact CD-CE2 3.98Å; L105-Y340 PolarHBondContact O-N 3.04Å; C106-Y340 CarbonylContact C-O 3.59Å; C106-Y340 WeakPolarHBondContact CA-O 3.34Å; L107-Y340 PolarHBondContact N-O 3.48Å; Q331-Y340 VanDerWaalsContact O-CD1 3.29Å; Q331-Y340 WeakPolarHBondContact O-CD1 3.26Å; Q331-Y340 VanDerWaalsContact O-CE1 3.23Å; Q331-Y340 WeakPolarHBondContact O-CE1 3.28Å; M332-Y340 HydrophobicContact CB-CD1 4.17Å; M332-Y340 CarbonylContact O-C 3.55Å; M332-Y340 WeakPolarHBondContact O-CA 3.34Å; M332-Y340 VanDerWaalsContact O-CB 3.3Å; M332-Y340 WeakPolarHBondContact O-CB 3.24Å; E333-Y340 HydrophobicContact CB-CD1 4.49Å; E333-Y340 HydrophobicContact CB-CE1 4.35Å; E333-Y340 HydrophobicContact CG-CD1 3.76Å; E333-Y340 HydrophobicContact CG-CE1 3.21Å; E333-Y340 HydrophobicContact CG-CE2 4.41Å; E333-Y340 PolarHBondContact OE1-OH 3.46Å; Y340-C375 HydrophobicContact CE1-CB 4.2Å; Y340-M376 HydrophobicContact CD1-CG 3.79Å; Y340-M376 HydrophobicContact CD2-CG 3.53Å; Y340-M376 HydrophobicContact CD2-SD 4.23Å; Y340-M376 HydrophobicContact CE1-CG 4.03Å; Y340-M376 HydrophobicContact CE2-CG 3.81Å; Y340-M376 HydrophobicContact CG-CG 3.57Å; Y340-M376 HydrophobicContact CG-SD 4.17Å; Y340-N379 WeakPolarHBondContact OH-CB 3.4Å; Y340-N379 PolarHBondContact OH-OD1 2.87Å
341A98.9Very high98Very high0 Ų028.3 Ų28.30%016%0.155CC..EExtended strand (participates in β ladder)trans-143.9152.3170.900000110.7L107 L326 I328 M332 T334 C346L107-A341 HydrophobicContact CB-CB 4.28Å; L107-A341 WeakPolarHBondContact O-CA 3.31Å; L326-A341 HydrophobicContact CB-CB 4.27Å; L326-A341 HydrophobicContact CD1-CB 3.96Å; I328-A341 HydrophobicContact CG2-CB 3.9Å; M332-A341 PolarHBondContact O-N 3.31Å; T334-A341 HydrophobicContact CG2-CB 3.84Å; A341-C346 HydrophobicContact CB-CB 3.59Å
342A98.8Very high97.8Very high0 Ų030.5 Ų30.50%017%0.171CC..  trans-148145.8-175.500000112.6A16 L107 S345 C346 M368 A372A16-A342 HydrophobicContact CB-CB 4.32Å; L107-A342 PolarHBondContact O-N 2.98Å; A342-S345 PolarHBondContact O-OG 2.85Å; A342-S345 VanDerWaalsContact O-OG 3.11Å; A342-C346 VanDerWaalsContact CA-SG 3.57Å; A342-M368 HydrophobicContact CB-CB 4.3Å; A342-A372 HydrophobicContact CB-CB 3.9Å
343G97.8Very high97.7Very high0 Ų032 Ų320%018%0.182CC..G310 helixtrans69-144.4-179.900000112.3S345 C346G343-S345 PolarHBondContact O-N 3.38Å; G343-C346 PolarHBondContact O-N 3.35Å; G343-C346 VanDerWaalsContact O-N 3.1Å; G343-C346 PolarHBondContact O-SG 3.14Å
344D96.4Very high97.5Very high11 Ų1135.1 Ų35.16%0.05921%0.205CC..G310 helixtrans-72.7-0.6-165.3-63.26.5000115.1G110 R126 P306 R360G110-D344 CarbonylContact O-C 3.55Å; R126-D344 IonicContact CZ-OD2 2.75Å; R126-D344 IonicContact NH1-OD2 3.53Å; R126-D344 PolarHBondContact NH1-OD2 3.42Å; R126-D344 IonicContact NH2-OD2 3.78Å; R126-D344 PolarHBondContact NH2-OD2 3.36Å; P306-D344 WeakPolarHBondContact CA-O 3.39Å; P306-D344 WeakPolarHBondContact CB-O 3.21Å; D344-R360 VanDerWaalsContact CA-NH1 3.34Å; D344-R360 HydrophobicContact CB-CB 4.28Å; D344-R360 HydrophobicContact CB-CG 4.41Å; D344-R360 PolarHBondContact O-NH1 3.48Å; D344-R360 VanDerWaalsContact OD1-C 3.31Å; D344-R360 WeakPolarHBondContact OD1-CA 3.46Å; D344-R360 WeakPolarHBondContact OD1-CB 3.26Å
345S97.4Very high97.4Very high0 Ų035.7 Ų35.70%021%0.207CC..G310 helixtrans-82-16.9171.354.70000113.2L107 G110 V308 L326 A342 G343L107-S345 PolarHBondContact O-OG 3.09Å; G110-S345 WeakPolarHBondContact O-CA 3.2Å; G110-S345 PolarHBondContact O-N 2.82Å; V308-S345 WeakPolarHBondContact CG1-O 3.07Å; L326-S345 PolarHBondContact N-O 2.83Å; A342-S345 PolarHBondContact O-OG 2.85Å; A342-S345 VanDerWaalsContact O-OG 3.11Å; G343-S345 PolarHBondContact O-N 3.38Å
346C98.6Very high97.3Very high0 Ų033.9 Ų33.90%019%0.192CC..EExtended strand (participates in β ladder)trans-128.7167-168.3670000113.7L326 I328 A341 A342 G343 Q358 R360 M368L326-C346 HydrophobicContact CB-CB 4.34Å; L326-C346 CarbonylContact O-C 3.49Å; L326-C346 WeakPolarHBondContact O-CA 3.47Å; L326-C346 VanDerWaalsContact O-CB 3.26Å; L326-C346 WeakPolarHBondContact O-CB 3.47Å; I328-C346 HydrophobicContact CD1-CB 4.27Å; I328-C346 HydrophobicContact CG1-CB 4.19Å; I328-C346 HydrophobicContact CG2-CB 3.93Å; A341-C346 HydrophobicContact CB-CB 3.59Å; A342-C346 VanDerWaalsContact CA-SG 3.57Å; G343-C346 PolarHBondContact O-N 3.35Å; G343-C346 VanDerWaalsContact O-N 3.1Å; G343-C346 PolarHBondContact O-SG 3.14Å; C346-Q358 PolarHBondContact O-NE2 2.93Å; C346-R360 VanDerWaalsContact O-CZ 3.28Å; C346-R360 PolarHBondContact O-NH1 3.14Å; C346-R360 PolarHBondContact O-NH2 3.46Å; C346-M368 WeakPolarHBondContact SG-CE 3.41Å
347T98.6Very high97.2Very high20 Ų2035.5 Ų35.512%0.12320%0.2CC..EExtended strand (participates in β ladder)trans-130.4126.5-179.6-570000108.6A321 D323 G325 L326 I328 G349 R360A321-T347 HydrophobicContact CB-CG2 3.77Å; D323-T347 PolarHBondContact OD1-OG1 3.1Å; D323-T347 PolarHBondContact OD2-OG1 2.82Å; G325-T347 WeakPolarHBondContact CA-OG1 3.33Å; L326-T347 PolarHBondContact O-N 3.46Å; I328-T347 WeakPolarHBondContact CG1-O 3.33Å; I328-T347 PolarHBondContact N-O 3.05Å; T347-G349 PolarHBondContact O-N 3.32Å; T347-R360 PolarHBondContact OG1-NH2 2.82Å
348A98.2Very high97.1Very high21 Ų2131 Ų3117%0.17418%0.179CC..EExtended strand (participates in β ladder)trans-59.7121.9176.900000110.3W350 W356A348-W350 HydrophobicContact CB-CD2 4.07Å; A348-W350 HydrophobicContact CB-CE3 3.93Å; A348-W350 HydrophobicContact CB-CH2 3.41Å; A348-W350 VanDerWaalsContact CB-CH2 3.41Å; A348-W350 HydrophobicContact CB-CZ2 3.55Å; A348-W350 HydrophobicContact CB-CZ3 3.62Å; A348-W356 HydrophobicContact CB-CH2 4.1Å; A348-W356 HydrophobicContact CB-CZ3 4.07Å
349G97.6Very high96.9Very high42 Ų4232.3 Ų32.343%0.43319%0.185SC..  trans-106.44-177.100000114.7I328 T347I328-G349 WeakPolarHBondContact O-CA 3.28Å; I328-G349 PolarHBondContact O-N 2.98Å; T347-G349 PolarHBondContact O-N 3.32Å
350W96.2Very high96.6Very high36 Ų3633.6 Ų33.614%0.13619%0.19CC..SBendtrans-87.3164.5168.862.694.3000110.7I328 N329 D330 M332 A348 P352 W356 L387 F391I328-W350 HydrophobicContact CD1-CH2 4.28Å; I328-W350 HydrophobicContact CD1-CZ3 3.87Å; I328-W350 HydrophobicContact CG1-CZ3 4.13Å; N329-W350 WeakPolarHBondContact O-CZ3 3.2Å; D330-W350 HydrophobicContact CB-CB 4.37Å; M332-W350 HydrophobicContact CE-CH2 3.69Å; M332-W350 HydrophobicContact CE-CZ3 4.2Å; A348-W350 HydrophobicContact CB-CD2 4.07Å; A348-W350 HydrophobicContact CB-CE3 3.93Å; A348-W350 HydrophobicContact CB-CH2 3.41Å; A348-W350 VanDerWaalsContact CB-CH2 3.41Å; A348-W350 HydrophobicContact CB-CZ2 3.55Å; A348-W350 HydrophobicContact CB-CZ3 3.62Å; W350-P352 WeakPolarHBondContact O-CD 3.38Å; W350-W356 HydrophobicContact CZ2-CH2 4.45Å; W350-L387 HydrophobicContact CG-CD2 4.48Å; W350-L387 HydrophobicContact CZ2-CD1 4.26Å; W350-F391 HydrophobicContact CH2-CD1 4.34Å; W350-F391 HydrophobicContact CH2-CE1 4.31Å; W350-F391 AromaticContact CZ2-CD1 3.72Å; W350-F391 HydrophobicContact CZ2-CD1 3.72Å; W350-F391 HydrophobicContact CZ2-CE1 4.14Å; W350-F391 HydrophobicContact CZ2-CG 4.12Å
351E95.3Very high96.3Very high172 Ų17234.5 Ų34.580%0.80420%0.195SC*.PPolyproline II helixtrans-68.3116.8172.3-173.663.7-150.700109
352P94.7Very high96Very high58 Ų5836.4 Ų36.438%0.37720%0.202SC..PPolyproline II helixtrans-67.7149.5-177.128.7-34.6000111.2W350 W356W350-P352 WeakPolarHBondContact O-CD 3.38Å; P352-W356 HydrophobicContact CB-CE3 4.07Å
353S95Very high95.7Very high32 Ų3236.7 Ų36.722%0.22420%0.203CC..PPolyproline II helixtrans-56.6147165.3175.50000110.2H355 W356 E392S353-H355 PolarHBondContact O-N 3.18Å; S353-W356 PolarHBondContact O-N 2.75Å; S353-E392 VanDerWaalsContact CB-O 3.24Å; S353-E392 WeakPolarHBondContact CB-O 3.22Å; S353-E392 PolarHBondContact OG-O 3.03Å
354P95.1Very high95.6Very high105 Ų10536.8 Ų36.868%0.68220%0.204SC*.THydrogen-bonded Turntrans-52.6-29.3-179.4-28.535.8000114.7C410P354-C410 PolarHBondContact O-SG 2.95Å; P354-C410 VanDerWaalsContact O-SG 3.34Å
355H96.9Very high95.6Very high26 Ų2636.8 Ų36.812%0.1221%0.205CC..BIsolated β-bridgetrans-1026.6-177.8-53.3100.5000113.9S353 L393 F394 G409 Q443 I461S353-H355 PolarHBondContact O-N 3.18Å; H355-L393 HydrophobicContact CB-CD1 3.69Å; H355-F394 WeakPolarHBondContact O-CB 3.37Å; H355-F394 PolarHBondContact O-N 2.77Å; H355-G409 WeakPolarHBondContact O-CA 3.47Å; H355-Q443 PolarHBondContact CD2-O 3.11Å; H355-Q443 VanDerWaalsContact CD2-O 3.25Å; H355-Q443 PolarHBondContact NE2-OE1 2.71Å; H355-I461 HydrophobicContact CB-CG2 4.22Å
356W96.5Very high95.5Very high14 Ų1439.3 Ų39.35%0.05322%0.215CC..  trans-114.4138.8179.6-168.295000112A348 W350 P352 S353 Q358 C390 F391A348-W356 HydrophobicContact CB-CH2 4.1Å; A348-W356 HydrophobicContact CB-CZ3 4.07Å; W350-W356 HydrophobicContact CZ2-CH2 4.45Å; P352-W356 HydrophobicContact CB-CE3 4.07Å; S353-W356 PolarHBondContact O-N 2.75Å; W356-Q358 HydrophobicContact CH2-CB 3.72Å; W356-Q358 HydrophobicContact CH2-CG 4.13Å; W356-Q358 HydrophobicContact CZ3-CB 3.94Å; W356-C390 PolarHBondContact NE1-O 3.12Å; W356-C390 VanDerWaalsContact NE1-O 3.14Å; W356-F391 WeakPolarHBondContact CB-O 3.39Å; W356-F391 AromaticContact CE2-CD1 3.85Å; W356-F391 VanDerWaalsContact CG-O 3.23Å; W356-F391 HydrophobicContact CH2-CD1 4.38Å; W356-F391 AromaticContact CZ2-CD1 3.68Å; W356-F391 HydrophobicContact CZ2-CD1 3.68Å; W356-F391 HydrophobicContact CZ2-CE1 4.11Å; W356-F391 AromaticContact NE1-CD1 4Å
357L95.5Very high95.4Very high44 Ų4439.7 Ų39.723%0.2322%0.216CC..  trans-145.1145.4175.267.6161.9000110.6M359 Q364 F394 F411 Q414L357-M359 HydrophobicContact CD1-CG 4.18Å; L357-M359 HydrophobicContact CD1-SD 4.27Å; L357-M359 HydrophobicContact CG-CG 4.27Å; L357-Q364 PolarHBondContact O-NE2 2.89Å; L357-F394 HydrophobicContact CD2-CB 3.56Å; L357-F394 HydrophobicContact CD2-CD1 4.02Å; L357-F394 HydrophobicContact CD2-CD2 3.84Å; L357-F394 HydrophobicContact CD2-CG 3.52Å; L357-F394 HydrophobicContact CG-CD2 4.18Å; L357-F394 HydrophobicContact CG-CG 4.36Å; L357-F394 VanDerWaalsContact O-CD2 3.28Å; L357-F394 WeakPolarHBondContact O-CD2 3.34Å; L357-F411 HydrophobicContact CD2-CE1 4.35Å; L357-Q414 HydrophobicContact CD1-CG 4.18Å
358Q95.8Very high95.4Very high49 Ų4938.8 Ų38.823%0.22921%0.211CC..  trans-84.1127.8177.1-164.3174.7-8.800111C346 W356C346-Q358 PolarHBondContact O-NE2 2.93Å; W356-Q358 HydrophobicContact CH2-CB 3.72Å; W356-Q358 HydrophobicContact CH2-CG 4.13Å; W356-Q358 HydrophobicContact CZ3-CB 3.94Å
359M93.8Very high95.4Very high48 Ų4837.8 Ų37.824%0.23620%0.203CC..  trans-127.1-0179.4-73.4-16761.500114.4F178 L357 L361 F394 F411F178-M359 HydrophobicContact CE1-CE 4.16Å; F178-M359 HydrophobicContact CE2-CE 3.97Å; F178-M359 HydrophobicContact CZ-CE 3.77Å; L357-M359 HydrophobicContact CD1-CG 4.18Å; L357-M359 HydrophobicContact CD1-SD 4.27Å; L357-M359 HydrophobicContact CG-CG 4.27Å; M359-L361 HydrophobicContact CB-CD1 3.69Å; M359-L361 HydrophobicContact CB-CD2 4.43Å; M359-L361 HydrophobicContact CB-CG 3.74Å; M359-L361 HydrophobicContact SD-CD1 4.43Å; M359-F394 HydrophobicContact CB-CE2 4.07Å; M359-F394 HydrophobicContact CB-CZ 4.49Å; M359-F394 HydrophobicContact CG-CE2 3.93Å; M359-F394 HydrophobicContact CG-CZ 4.23Å; M359-F394 HydrophobicContact SD-CE1 4.24Å; M359-F394 HydrophobicContact SD-CE2 3.81Å; M359-F394 HydrophobicContact SD-CZ 3.47Å; M359-F394 WeakPolarHBondContact SD-CZ 3.32Å; M359-F411 HydrophobicContact CE-CZ 4.48Å; M359-F411 HydrophobicContact SD-CE1 3.98Å; M359-F411 HydrophobicContact SD-CZ 3.84Å
360R93.2Very high95.5Very high28 Ų2835.9 Ų35.911%0.10618%0.183CC..  trans58.252.5179.3-63.7-173-175.3-65-13.4112.3V304 D323 D344 C346 T347V304-R360 HydrophobicContact CG2-CB 4.11Å; D323-R360 IonicContact OD1-NH2 3.27Å; D323-R360 IonicContact OD2-CZ 3.6Å; D323-R360 IonicContact OD2-NE 2.65Å; D323-R360 IonicContact OD2-NH2 2.58Å; D323-R360 PolarHBondContact OD2-NH2 2.92Å; D344-R360 VanDerWaalsContact CA-NH1 3.34Å; D344-R360 HydrophobicContact CB-CB 4.28Å; D344-R360 HydrophobicContact CB-CG 4.41Å; D344-R360 PolarHBondContact O-NH1 3.48Å; D344-R360 VanDerWaalsContact OD1-C 3.31Å; D344-R360 WeakPolarHBondContact OD1-CA 3.46Å; D344-R360 WeakPolarHBondContact OD1-CB 3.26Å; C346-R360 VanDerWaalsContact O-CZ 3.28Å; C346-R360 PolarHBondContact O-NH1 3.14Å; C346-R360 PolarHBondContact O-NH2 3.46Å; T347-R360 PolarHBondContact OG1-NH2 2.82Å
361L92.5Very high95.6Very high19 Ų1934.2 Ų34.210%0.09918%0.177CC..  trans-105.4159.1-178-58.2172.2000110.6F178 M359 T363 Q364 A365 F394 H396F178-L361 HydrophobicContact CE1-CD2 4.37Å; F178-L361 HydrophobicContact CZ-CD2 4.06Å; M359-L361 HydrophobicContact CB-CD1 3.69Å; M359-L361 HydrophobicContact CB-CD2 4.43Å; M359-L361 HydrophobicContact CB-CG 3.74Å; M359-L361 HydrophobicContact SD-CD1 4.43Å; L361-T363 PolarHBondContact O-N 3.1Å; L361-Q364 PolarHBondContact O-N 2.99Å; L361-Q364 VanDerWaalsContact O-N 3.12Å; L361-A365 PolarHBondContact O-N 2.84Å; L361-F394 HydrophobicContact CD1-CE2 3.88Å; L361-F394 HydrophobicContact CD1-CZ 3.68Å; L361-H396 HydrophobicContact CD1-CB 4.1Å
362W91.5Very high95.8Very high40 Ų4026 Ų2615%0.15214%0.139CC..Hα-helixtrans-59.5-33.1176.952.475.2000113F58 P227 A365 R366 H396F58-W362 AromaticContact CE2-CD1 3.91Å; F58-W362 AromaticContact CZ-CD1 3.72Å; P227-W362 HydrophobicContact CB-CH2 4.11Å; P227-W362 HydrophobicContact CB-CZ2 3.63Å; P227-W362 HydrophobicContact CG-CZ2 4.32Å; W362-A365 WeakPolarHBondContact O-CB 3.25Å; W362-A365 PolarHBondContact O-N 2.75Å; W362-R366 PolarHBondContact O-N 2.77Å; W362-H396 AromaticContact CE2-CE1 3.54Å; W362-H396 AromaticContact CZ2-CE1 3.63Å; W362-H396 AromaticContact CZ2-NE2 3.85Å; W362-H396 AromaticContact NE1-CE1 3.57Å
363T93Very high96Very high5 Ų523.3 Ų23.33%0.03112%0.121CC..Hα-helixtrans-60.5-48.6174.751.50000110.8F58 L361 R366 Q367 H396F58-T363 HydrophobicContact CE1-CG2 4.04Å; F58-T363 HydrophobicContact CZ-CG2 4.36Å; L361-T363 PolarHBondContact O-N 3.1Å; T363-R366 WeakPolarHBondContact O-CB 3.28Å; T363-R366 PolarHBondContact O-N 3.29Å; T363-Q367 WeakPolarHBondContact O-CG 3.2Å; T363-Q367 PolarHBondContact O-N 3.49Å; T363-H396 WeakPolarHBondContact CG2-ND1 3.18Å; T363-H396 PolarHBondContact OG1-ND1 3.15Å; T363-H396 VanDerWaalsContact OG1-ND1 3.14Å
364Q95.7Very high96.1Very high3 Ų325.1 Ų25.11%0.01412%0.123CC..Hα-helixtrans-67.9-35.6175.9-68.7-173.3-30.800112.4L357 L361 R366 Q367 M368L357-Q364 PolarHBondContact O-NE2 2.89Å; L361-Q364 PolarHBondContact O-N 2.99Å; L361-Q364 VanDerWaalsContact O-N 3.12Å; Q364-R366 VanDerWaalsContact C-N 3.31Å; Q364-R366 PolarHBondContact O-N 3.15Å; Q364-Q367 PolarHBondContact O-N 3.11Å; Q364-M368 VanDerWaalsContact O-CB 3.24Å; Q364-M368 WeakPolarHBondContact O-CB 3.47Å; Q364-M368 WeakPolarHBondContact O-CG 3.37Å; Q364-M368 PolarHBondContact O-N 2.84Å
365A96.3Very high96.3Very high11 Ų1120.1 Ų20.19%0.0919%0.09CC..Hα-helixtrans-58.8-44.6173.800000111V15 A16 L361 W362 G369V15-A365 HydrophobicContact CB-CB 4.39Å; A16-A365 WeakPolarHBondContact CA-O 3.48Å; A16-A365 HydrophobicContact CB-CB 4.14Å; A16-A365 VanDerWaalsContact CB-O 3.28Å; A16-A365 WeakPolarHBondContact CB-O 3.44Å; L361-A365 PolarHBondContact O-N 2.84Å; W362-A365 WeakPolarHBondContact O-CB 3.25Å; W362-A365 PolarHBondContact O-N 2.75Å; A365-G369 PolarHBondContact O-N 2.77Å
366R96.3Very high96.4Very high53 Ų5318.9 Ų18.920%0.29%0.085CC..Hα-helixtrans-61.6-53.9173.7-174.8-157.1174.8-98.8-5.5111.4V15 S19 V45 E56 F58 W362 T363 Q364 M368 G369 A370V15-R366 HydrophobicContact CG1-CB 3.74Å; V15-R366 HydrophobicContact CG1-CG 4.46Å; S19-R366 WeakPolarHBondContact OG-CG 2.95Å; V45-R366 HydrophobicContact CG2-CG 4Å; E56-R366 IonicContact OE1-CZ 2.74Å; E56-R366 IonicContact OE1-NH1 2.66Å; E56-R366 PolarHBondContact OE1-NH1 3.23Å; E56-R366 VanDerWaalsContact OE2-CD 3.3Å; E56-R366 WeakPolarHBondContact OE2-CD 3.26Å; E56-R366 IonicContact OE2-CZ 3.09Å; E56-R366 VanDerWaalsContact OE2-CZ 3.26Å; E56-R366 IonicContact OE2-NE 2.69Å; E56-R366 PolarHBondContact OE2-NE 2.92Å; E56-R366 IonicContact OE2-NH1 2.62Å; E56-R366 PolarHBondContact OE2-NH1 3.22Å; F58-R366 HydrophobicContact CE1-CB 4.43Å; F58-R366 HydrophobicContact CZ-CB 4.08Å; W362-R366 PolarHBondContact O-N 2.77Å; T363-R366 WeakPolarHBondContact O-CB 3.28Å; T363-R366 PolarHBondContact O-N 3.29Å; Q364-R366 VanDerWaalsContact C-N 3.31Å; Q364-R366 PolarHBondContact O-N 3.15Å; R366-M368 PolarHBondContact O-N 2.98Å; R366-G369 PolarHBondContact O-N 3.1Å; R366-A370 WeakPolarHBondContact O-CB 3.37Å; R366-A370 PolarHBondContact O-N 2.76Å
367Q96.6Very high96.5Very high7 Ų718.3 Ų18.33%0.0338%0.082CC..Hα-helixtrans-57.3-51-176.8-72.9166.8-14.600111.5T363 Q364 A370 F371 C390T363-Q367 WeakPolarHBondContact O-CG 3.2Å; T363-Q367 PolarHBondContact O-N 3.49Å; Q364-Q367 PolarHBondContact O-N 3.11Å; Q367-A370 PolarHBondContact O-N 3.28Å; Q367-F371 WeakPolarHBondContact O-CB 3.26Å; Q367-F371 PolarHBondContact O-N 3.03Å; Q367-C390 HydrophobicContact CB-CB 4.34Å; Q367-C390 HydrophobicContact CG-CB 3.88Å
368M98.4Very high96.7Very high1 Ų116.9 Ų16.91%0.0058%0.076CC..Hα-helixtrans-65.1-40.2177.4-64.517887.300112I328 M332 A342 C346 Q364 R366 F371 A372 F391I328-M368 HydrophobicContact CD1-CE 3.62Å; M332-M368 HydrophobicContact SD-CB 4.49Å; M332-M368 HydrophobicContact SD-CE 4.29Å; A342-M368 HydrophobicContact CB-CB 4.3Å; C346-M368 WeakPolarHBondContact SG-CE 3.41Å; Q364-M368 VanDerWaalsContact O-CB 3.24Å; Q364-M368 WeakPolarHBondContact O-CB 3.47Å; Q364-M368 WeakPolarHBondContact O-CG 3.37Å; Q364-M368 PolarHBondContact O-N 2.84Å; R366-M368 PolarHBondContact O-N 2.98Å; M368-F371 PolarHBondContact O-N 3.09Å; M368-A372 WeakPolarHBondContact O-CB 3.28Å; M368-A372 PolarHBondContact O-N 3.24Å; M368-F391 HydrophobicContact CG-CE1 3.86Å; M368-F391 HydrophobicContact CG-CZ 4.07Å
369G98.6Very high96.8Very high0 Ų016.2 Ų16.20%07%0.074CC..Hα-helixtrans-61-50.5176.500000112A16 C20 A365 R366 F371 A372 G373A16-G369 VanDerWaalsContact O-CA 3.24Å; A16-G369 WeakPolarHBondContact O-CA 3.39Å; C20-G369 WeakPolarHBondContact CA-O 3.47Å; C20-G369 VanDerWaalsContact CB-O 3.28Å; C20-G369 WeakPolarHBondContact CB-O 3.46Å; C20-G369 PolarHBondContact N-O 2.88Å; A365-G369 PolarHBondContact O-N 2.77Å; R366-G369 PolarHBondContact O-N 3.1Å; G369-F371 VanDerWaalsContact C-N 3.35Å; G369-F371 PolarHBondContact O-N 3.07Å; G369-A372 PolarHBondContact O-N 3.39Å; G369-G373 PolarHBondContact O-N 3.17Å
370A98.3Very high97Very high3 Ų316.7 Ų16.73%0.0258%0.075CC..Hα-helixtrans-62.4-42.417800000111.8Q23 R366 Q367 G373 R374Q23-A370 HydrophobicContact CG-CB 3.9Å; Q23-A370 WeakPolarHBondContact CG-O 3.41Å; R366-A370 WeakPolarHBondContact O-CB 3.37Å; R366-A370 PolarHBondContact O-N 2.76Å; Q367-A370 PolarHBondContact O-N 3.28Å; A370-G373 PolarHBondContact O-N 3Å; A370-R374 PolarHBondContact O-N 3.4Å; A370-R374 VanDerWaalsContact O-N 3.14Å
371F98.6Very high97.1Very high1 Ų121 Ų210%0.00410%0.095CC..Hα-helixtrans-68.4-39.8178.1-168.4-107.8000112.4D330 M332 Q367 M368 G369 G373 R374 C375 M385 E386 L387 D388 F391D330-F371 WeakPolarHBondContact O-CE1 3.46Å; M332-F371 HydrophobicContact CE-CB 4.37Å; M332-F371 HydrophobicContact CE-CD1 3.35Å; M332-F371 HydrophobicContact CE-CE1 4.01Å; M332-F371 HydrophobicContact CE-CG 4.26Å; M332-F371 HydrophobicContact CG-CD1 3.61Å; M332-F371 HydrophobicContact CG-CE1 4.22Å; M332-F371 HydrophobicContact SD-CD1 4.28Å; Q367-F371 WeakPolarHBondContact O-CB 3.26Å; Q367-F371 PolarHBondContact O-N 3.03Å; M368-F371 PolarHBondContact O-N 3.09Å; G369-F371 VanDerWaalsContact C-N 3.35Å; G369-F371 PolarHBondContact O-N 3.07Å; F371-G373 VanDerWaalsContact C-N 3.32Å; F371-G373 PolarHBondContact O-N 3.27Å; F371-R374 CarbonylContact O-C 3.6Å; F371-R374 WeakPolarHBondContact O-CA 3.46Å; F371-R374 WeakPolarHBondContact O-CB 3.32Å; F371-R374 PolarHBondContact O-N 3.39Å; F371-R374 VanDerWaalsContact O-N 3.09Å; F371-C375 VanDerWaalsContact CD1-SG 3.58Å; F371-C375 WeakPolarHBondContact CE1-SG 3.28Å; F371-C375 VanDerWaalsContact CZ-SG 3.58Å; F371-C375 PolarHBondContact O-N 3.04Å; F371-C375 PolarHBondContact O-SG 3.14Å; F371-C375 VanDerWaalsContact O-SG 3.35Å; F371-M385 HydrophobicContact CE2-CB 4.14Å; F371-M385 HydrophobicContact CZ-CB 4.03Å; F371-E386 VanDerWaalsContact CE2-O 3.24Å; F371-E386 WeakPolarHBondContact CE2-O 3.14Å; F371-E386 VanDerWaalsContact CZ-O 3.31Å; F371-E386 WeakPolarHBondContact CZ-O 3.29Å; F371-L387 HydrophobicContact CE1-CD1 3.79Å; F371-L387 HydrophobicContact CZ-CD1 4.1Å; F371-D388 HydrophobicContact CD2-CB 3.61Å; F371-D388 HydrophobicContact CE2-CB 3.82Å; F371-D388 HydrophobicContact CG-CB 4.44Å; F371-F391 HydrophobicContact CB-CE2 3.93Å; F371-F391 HydrophobicContact CB-CZ 4.21Å; F371-F391 AromaticContact CD1-CE2 3.8Å; F371-F391 HydrophobicContact CD1-CE2 3.8Å; F371-F391 HydrophobicContact CD1-CZ 4.37Å; F371-F391 HydrophobicContact CD2-CE2 4.37Å; F371-F391 HydrophobicContact CE1-CE2 4.36Å; F371-F391 AromaticContact CG-CE2 3.77Å; F371-F391 HydrophobicContact CG-CE2 3.77Å; F371-F391 HydrophobicContact CG-CZ 4.43Å
372A98.9Very high97.3Very high0 Ų023.5 Ų23.50%013%0.125CC..Hα-helixtrans-59.5-41.717400000112.1M332 A342 M368 G369 R374 C375 M376M332-A372 HydrophobicContact CB-CB 3.91Å; M332-A372 HydrophobicContact CG-CB 4Å; A342-A372 HydrophobicContact CB-CB 3.9Å; M368-A372 WeakPolarHBondContact O-CB 3.28Å; M368-A372 PolarHBondContact O-N 3.24Å; G369-A372 PolarHBondContact O-N 3.39Å; A372-R374 VanDerWaalsContact C-N 3.32Å; A372-R374 PolarHBondContact O-N 3.26Å; A372-C375 PolarHBondContact O-N 3.48Å; A372-M376 WeakPolarHBondContact O-CB 3.45Å; A372-M376 WeakPolarHBondContact O-CG 3.13Å; A372-M376 PolarHBondContact O-N 2.97Å
373G98.8Very high97.6Very high0 Ų027.2 Ų27.20%014%0.144CC..Hα-helixtrans-60.5-41.117400000112.6L24 G369 A370 F371 A377L24-G373 WeakPolarHBondContact CD2-O 3.14Å; G369-G373 PolarHBondContact O-N 3.17Å; A370-G373 PolarHBondContact O-N 3Å; F371-G373 VanDerWaalsContact C-N 3.32Å; F371-G373 PolarHBondContact O-N 3.27Å; G373-A377 WeakPolarHBondContact O-CB 3.38Å; G373-A377 PolarHBondContact O-N 2.98Å
374R98.7Very high97.6Very high71 Ų7134.3 Ų34.327%0.26818%0.177SC..Hα-helixtrans-64.3-48.6174.3-73.2-174-93.1-173.66112.1L27 A370 F371 A372 M376 A377 S378 M385 D388L27-R374 HydrophobicContact CD1-CB 4.42Å; L27-R374 HydrophobicContact CD1-CG 3.69Å; A370-R374 PolarHBondContact O-N 3.4Å; A370-R374 VanDerWaalsContact O-N 3.14Å; F371-R374 CarbonylContact O-C 3.6Å; F371-R374 WeakPolarHBondContact O-CA 3.46Å; F371-R374 WeakPolarHBondContact O-CB 3.32Å; F371-R374 PolarHBondContact O-N 3.39Å; F371-R374 VanDerWaalsContact O-N 3.09Å; A372-R374 VanDerWaalsContact C-N 3.32Å; A372-R374 PolarHBondContact O-N 3.26Å; R374-M376 PolarHBondContact O-N 2.97Å; R374-A377 PolarHBondContact O-N 2.97Å; R374-S378 PolarHBondContact O-N 3.26Å; R374-S378 PolarHBondContact O-OG 3.17Å; R374-S378 VanDerWaalsContact O-OG 3.12Å; R374-M385 HydrophobicContact CB-CE 4.24Å; R374-M385 HydrophobicContact CB-CG 4.48Å; R374-D388 IonicContact CZ-OD2 3.59Å; R374-D388 IonicContact NH1-OD2 3.58Å; R374-D388 IonicContact NH2-OD2 2.67Å; R374-D388 PolarHBondContact NH2-OD2 2.86Å
375C98.8Very high97.5Very high0 Ų036.8 Ų36.80%019%0.189CC..Hα-helixtrans-59.4-45.1176.5-67.10000112.1Q331 Y340 F371 A372 A377 S378 N379Q331-C375 WeakPolarHBondContact O-CB 3.47Å; Y340-C375 HydrophobicContact CE1-CB 4.2Å; F371-C375 VanDerWaalsContact CD1-SG 3.58Å; F371-C375 WeakPolarHBondContact CE1-SG 3.28Å; F371-C375 VanDerWaalsContact CZ-SG 3.58Å; F371-C375 PolarHBondContact O-N 3.04Å; F371-C375 PolarHBondContact O-SG 3.14Å; F371-C375 VanDerWaalsContact O-SG 3.35Å; A372-C375 PolarHBondContact O-N 3.48Å; C375-A377 PolarHBondContact O-N 3.36Å; C375-S378 PolarHBondContact O-N 2.82Å; C375-N379 WeakPolarHBondContact O-CB 3.47Å; C375-N379 PolarHBondContact O-N 3.47Å
376M98.8Very high97.4Very high0 Ų044.8 Ų44.80%023%0.225CC..Hα-helixtrans-61.3-43.7177.5-74.4170.769.400112.1F8 L24 K104 C106 Y340 A372 R374 F380F8-M376 HydrophobicContact CB-CE 4.33Å; F8-M376 HydrophobicContact CD1-CB 4.38Å; F8-M376 HydrophobicContact CD1-CE 3.82Å; F8-M376 HydrophobicContact CE1-CB 4.26Å; L24-M376 HydrophobicContact CD1-CE 3.97Å; L24-M376 HydrophobicContact CD1-SD 4.39Å; L24-M376 HydrophobicContact CD2-CB 3.92Å; K104-M376 HydrophobicContact CB-CE 4.04Å; C106-M376 HydrophobicContact CB-CE 4.01Å; C106-M376 HydrophobicContact CB-SD 3.58Å; C106-M376 VanDerWaalsContact CB-SD 3.58Å; Y340-M376 HydrophobicContact CD1-CG 3.79Å; Y340-M376 HydrophobicContact CD2-CG 3.53Å; Y340-M376 HydrophobicContact CD2-SD 4.23Å; Y340-M376 HydrophobicContact CE1-CG 4.03Å; Y340-M376 HydrophobicContact CE2-CG 3.81Å; Y340-M376 HydrophobicContact CG-CG 3.57Å; Y340-M376 HydrophobicContact CG-SD 4.17Å; A372-M376 WeakPolarHBondContact O-CB 3.45Å; A372-M376 WeakPolarHBondContact O-CG 3.13Å; A372-M376 PolarHBondContact O-N 2.97Å; R374-M376 PolarHBondContact O-N 2.97Å; M376-F380 VanDerWaalsContact O-CB 3.23Å; M376-F380 WeakPolarHBondContact O-CB 3.42Å; M376-F380 PolarHBondContact O-N 3.36Å
377A98.7Very high97.3Very high1 Ų145 Ų451%0.00823%0.23CC..Hα-helixtrans-63.7-47.6177.400000112L24 L27 C28 G373 R374 C375 F380 K381L24-A377 HydrophobicContact CD2-CB 4.3Å; L27-A377 HydrophobicContact CB-CB 3.94Å; L27-A377 HydrophobicContact CD1-CB 4.16Å; C28-A377 VanDerWaalsContact SG-CB 3.57Å; G373-A377 WeakPolarHBondContact O-CB 3.38Å; G373-A377 PolarHBondContact O-N 2.98Å; R374-A377 PolarHBondContact O-N 2.97Å; C375-A377 PolarHBondContact O-N 3.36Å; A377-F380 PolarHBondContact O-N 3.11Å; A377-K381 WeakPolarHBondContact O-CG 3.1Å; A377-K381 PolarHBondContact O-N 3.48Å
378S98.4Very high97.2Very high15 Ų1546.6 Ų46.611%0.10524%0.239CC..Hα-helixtrans-66.3-46.7179.7-600000111.6R374 C375 F380 K381 G382 E383 M385R374-S378 PolarHBondContact O-N 3.26Å; R374-S378 PolarHBondContact O-OG 3.17Å; R374-S378 VanDerWaalsContact O-OG 3.12Å; C375-S378 PolarHBondContact O-N 2.82Å; S378-F380 VanDerWaalsContact C-N 3.29Å; S378-F380 PolarHBondContact O-N 3.5Å; S378-K381 CarbonylContact O-C 3.46Å; S378-K381 WeakPolarHBondContact O-CA 3.09Å; S378-K381 WeakPolarHBondContact O-CB 3.43Å; S378-K381 PolarHBondContact O-N 3.37Å; S378-G382 PolarHBondContact O-N 2.89Å; S378-G382 VanDerWaalsContact O-N 3.14Å; S378-E383 CarbonylContact C-O 3.27Å; S378-E383 VanDerWaalsContact C-O 3.3Å; S378-E383 PolarHBondContact O-N 2.94Å; S378-M385 WeakPolarHBondContact OG-CG 3.19Å; S378-M385 PolarHBondContact OG-SD 2.68Å
379N98.3Very high96.9Very high35 Ų3550.7 Ų50.719%0.18726%0.26CS..Hα-helixtrans-63.5-35.4179.1-171.8-83000112.2K104 E333 Y340 C375 K381 G382 E383K104-N379 WeakPolarHBondContact CE-OD1 3.3Å; K104-N379 PolarHBondContact NZ-OD1 3.46Å; E333-N379 PolarHBondContact OE1-ND2 3.44Å; Y340-N379 WeakPolarHBondContact OH-CB 3.4Å; Y340-N379 PolarHBondContact OH-OD1 2.87Å; C375-N379 WeakPolarHBondContact O-CB 3.47Å; C375-N379 PolarHBondContact O-N 3.47Å; N379-K381 PolarHBondContact O-N 2.91Å; N379-G382 PolarHBondContact O-N 2.99Å; N379-E383 VanDerWaalsContact CA-O 3.26Å; N379-E383 WeakPolarHBondContact CA-O 3.33Å; N379-E383 PolarHBondContact N-O 3.3Å
380F97.8Very high96.7Very high57 Ų5751.1 Ų51.125%0.2526%0.262CS..Hα-helixtrans-62.5-31.6172.1-178.5-105.1000113T7 F8 E31 M376 A377 S378 G382T7-F380 HydrophobicContact CG2-CD2 4.03Å; T7-F380 HydrophobicContact CG2-CE1 4.14Å; T7-F380 HydrophobicContact CG2-CE2 3.54Å; T7-F380 HydrophobicContact CG2-CZ 3.59Å; F8-F380 HydrophobicContact CE1-CB 3.96Å; F8-F380 HydrophobicContact CE1-CG 4.21Å; F8-F380 HydrophobicContact CZ-CB 3.81Å; F8-F380 AromaticContact CZ-CD1 3.93Å; F8-F380 HydrophobicContact CZ-CD1 3.93Å; F8-F380 HydrophobicContact CZ-CD2 4.36Å; F8-F380 AromaticContact CZ-CG 3.77Å; F8-F380 HydrophobicContact CZ-CG 3.77Å; E31-F380 HydrophobicContact CG-CE1 3.93Å; E31-F380 WeakPolarHBondContact OE1-CE1 3.48Å; M376-F380 VanDerWaalsContact O-CB 3.23Å; M376-F380 WeakPolarHBondContact O-CB 3.42Å; M376-F380 PolarHBondContact O-N 3.36Å; A377-F380 PolarHBondContact O-N 3.11Å; S378-F380 VanDerWaalsContact C-N 3.29Å; S378-F380 PolarHBondContact O-N 3.5Å; F380-G382 VanDerWaalsContact C-N 3.29Å
381K97Very high96.5Very high119 Ų11951 Ų5152%0.51726%0.261SS..THydrogen-bonded Turntrans-84.50174.8-64.6169.6-173.8172.50113.3L27 A377 S378 N379L27-K381 PolarHBondContact O-NZ 3.45Å; A377-K381 WeakPolarHBondContact O-CG 3.1Å; A377-K381 PolarHBondContact O-N 3.48Å; S378-K381 CarbonylContact O-C 3.46Å; S378-K381 WeakPolarHBondContact O-CA 3.09Å; S378-K381 WeakPolarHBondContact O-CB 3.43Å; S378-K381 PolarHBondContact O-N 3.37Å; N379-K381 PolarHBondContact O-N 2.91Å
382G96.4Very high96.4Very high72 Ų7255.2 Ų55.274%0.74228%0.281SS*.THydrogen-bonded Turntrans81.418.7-17800000114.1S378 N379 F380S378-G382 PolarHBondContact O-N 2.89Å; S378-G382 VanDerWaalsContact O-N 3.14Å; N379-G382 PolarHBondContact O-N 2.99Å; F380-G382 VanDerWaalsContact C-N 3.29Å
383E96.7Very high96.2Very high118 Ų11855.2 Ų55.255%0.55128%0.281SS*.  trans-110.7170-179.8-62.7173.517700110.8S378 N379S378-E383 CarbonylContact C-O 3.27Å; S378-E383 VanDerWaalsContact C-O 3.3Å; S378-E383 PolarHBondContact O-N 2.94Å; N379-E383 VanDerWaalsContact CA-O 3.26Å; N379-E383 WeakPolarHBondContact CA-O 3.33Å; N379-E383 PolarHBondContact N-O 3.3Å
384Q93.5Very high96.1Very high153 Ų15355.3 Ų55.372%0.71528%0.281SS*.  trans-125.1154.3174.3-70.5-174.9-30.200110.1
385M93.5Very high96Very high55 Ų5552.1 Ų52.127%0.27127%0.27SS..PPolyproline II helixtrans-101.6138.9175.9-70.9-64-60.400110Q331 F371 R374 S378Q331-M385 PolarHBondContact NE2-O 2.86Å; F371-M385 HydrophobicContact CE2-CB 4.14Å; F371-M385 HydrophobicContact CZ-CB 4.03Å; R374-M385 HydrophobicContact CB-CE 4.24Å; R374-M385 HydrophobicContact CB-CG 4.48Å; S378-M385 WeakPolarHBondContact OG-CG 3.19Å; S378-M385 PolarHBondContact OG-SD 2.68Å
386E94.9Very high95.8Very high179 Ų17952.2 Ų52.284%0.83627%0.27SS*.PPolyproline II helixtrans-71.5147.6160.9-68.4-179173.300109.3F371 D388F371-E386 VanDerWaalsContact CE2-O 3.24Å; F371-E386 WeakPolarHBondContact CE2-O 3.14Å; F371-E386 VanDerWaalsContact CZ-O 3.31Å; F371-E386 WeakPolarHBondContact CZ-O 3.29Å; E386-D388 PolarHBondContact O-N 3.44Å
387L94.2Very high95.5Very high58 Ų5852.9 Ų52.930%0.30427%0.274SS..PPolyproline II helixtrans-60.5131.4179.6-166.867.3000109.9D330 W350 F371 F391D330-L387 HydrophobicContact CB-CD1 4.38Å; W350-L387 HydrophobicContact CG-CD2 4.48Å; W350-L387 HydrophobicContact CZ2-CD1 4.26Å; F371-L387 HydrophobicContact CE1-CD1 3.79Å; F371-L387 HydrophobicContact CZ-CD1 4.1Å; L387-F391 HydrophobicContact CD1-CB 4.26Å; L387-F391 HydrophobicContact CD1-CD2 3.45Å; L387-F391 VanDerWaalsContact CD1-CD2 3.45Å; L387-F391 HydrophobicContact CD1-CE2 3.99Å; L387-F391 HydrophobicContact CD1-CG 3.93Å; L387-F391 HydrophobicContact CD2-CB 3.73Å; L387-F391 HydrophobicContact CD2-CD2 4.45Å; L387-F391 HydrophobicContact CD2-CG 4.29Å; L387-F391 HydrophobicContact CG-CB 3.83Å; L387-F391 HydrophobicContact CG-CD2 3.68Å; L387-F391 HydrophobicContact CG-CG 4.02Å
388D93.6Very high95.2Very high41 Ų4153 Ų5322%0.21928%0.275CS..PPolyproline II helixtrans-71.2150.8-175.9-164.13000111.7F371 R374 E386 C390 F391F371-D388 HydrophobicContact CD2-CB 3.61Å; F371-D388 HydrophobicContact CE2-CB 3.82Å; F371-D388 HydrophobicContact CG-CB 4.44Å; R374-D388 IonicContact CZ-OD2 3.59Å; R374-D388 IonicContact NH1-OD2 3.58Å; R374-D388 IonicContact NH2-OD2 2.67Å; R374-D388 PolarHBondContact NH2-OD2 2.86Å; E386-D388 PolarHBondContact O-N 3.44Å; D388-C390 PolarHBondContact O-N 3.28Å; D388-F391 HydrophobicContact CB-CD2 4.2Å; D388-F391 HydrophobicContact CB-CE2 4.28Å; D388-F391 WeakPolarHBondContact O-CD2 3.23Å; D388-F391 PolarHBondContact O-N 3.44Å
389I92.5Very high94.7Very high87 Ų8757.2 Ų57.245%0.44629%0.291SS..G310 helixtrans-59.6-21.4-177.461.4172.5000112.9I54 F391 E392I54-I389 HydrophobicContact CD1-CB 4.3Å; I54-I389 HydrophobicContact CD1-CD1 4.31Å; I54-I389 HydrophobicContact CD1-CG1 4.33Å; I54-I389 HydrophobicContact CG1-CD1 4.01Å; I54-I389 HydrophobicContact CG1-CG1 4.34Å; I389-F391 PolarHBondContact O-N 3.36Å; I389-F391 VanDerWaalsContact O-N 3.11Å; I389-E392 WeakPolarHBondContact O-CB 3.12Å; I389-E392 PolarHBondContact O-N 2.94Å
390C93.4Very high94.3Very high8 Ų855.6 Ų55.65%0.05428%0.283CS..G310 helixtrans-64.3-11.1173.965.30000114.2I54 W356 Q367 D388I54-C390 HydrophobicContact CG2-CB 4.25Å; W356-C390 PolarHBondContact NE1-O 3.12Å; W356-C390 VanDerWaalsContact NE1-O 3.14Å; Q367-C390 HydrophobicContact CB-CB 4.34Å; Q367-C390 HydrophobicContact CG-CB 3.88Å; D388-C390 PolarHBondContact O-N 3.28Å
391F96.1Very high93.9Very high2 Ų253.2 Ų53.21%0.00927%0.272CS..G310 helixtrans-96.80.6171.8-58.9-69.6000113.7M332 W350 W356 M368 F371 L387 D388 I389M332-F391 HydrophobicContact CE-CE1 3.85Å; M332-F391 HydrophobicContact CE-CE2 3.7Å; M332-F391 HydrophobicContact CE-CZ 3.23Å; W350-F391 HydrophobicContact CH2-CD1 4.34Å; W350-F391 HydrophobicContact CH2-CE1 4.31Å; W350-F391 AromaticContact CZ2-CD1 3.72Å; W350-F391 HydrophobicContact CZ2-CD1 3.72Å; W350-F391 HydrophobicContact CZ2-CE1 4.14Å; W350-F391 HydrophobicContact CZ2-CG 4.12Å; W356-F391 WeakPolarHBondContact CB-O 3.39Å; W356-F391 AromaticContact CE2-CD1 3.85Å; W356-F391 VanDerWaalsContact CG-O 3.23Å; W356-F391 HydrophobicContact CH2-CD1 4.38Å; W356-F391 AromaticContact CZ2-CD1 3.68Å; W356-F391 HydrophobicContact CZ2-CD1 3.68Å; W356-F391 HydrophobicContact CZ2-CE1 4.11Å; W356-F391 AromaticContact NE1-CD1 4Å; M368-F391 HydrophobicContact CG-CE1 3.86Å; M368-F391 HydrophobicContact CG-CZ 4.07Å; F371-F391 HydrophobicContact CB-CE2 3.93Å; F371-F391 HydrophobicContact CB-CZ 4.21Å; F371-F391 AromaticContact CD1-CE2 3.8Å; F371-F391 HydrophobicContact CD1-CE2 3.8Å; F371-F391 HydrophobicContact CD1-CZ 4.37Å; F371-F391 HydrophobicContact CD2-CE2 4.37Å; F371-F391 HydrophobicContact CE1-CE2 4.36Å; F371-F391 AromaticContact CG-CE2 3.77Å; F371-F391 HydrophobicContact CG-CE2 3.77Å; F371-F391 HydrophobicContact CG-CZ 4.43Å; L387-F391 HydrophobicContact CD1-CB 4.26Å; L387-F391 HydrophobicContact CD1-CD2 3.45Å; L387-F391 VanDerWaalsContact CD1-CD2 3.45Å; L387-F391 HydrophobicContact CD1-CE2 3.99Å; L387-F391 HydrophobicContact CD1-CG 3.93Å; L387-F391 HydrophobicContact CD2-CB 3.73Å; L387-F391 HydrophobicContact CD2-CD2 4.45Å; L387-F391 HydrophobicContact CD2-CG 4.29Å; L387-F391 HydrophobicContact CG-CB 3.83Å; L387-F391 HydrophobicContact CG-CD2 3.68Å; L387-F391 HydrophobicContact CG-CG 4.02Å; D388-F391 HydrophobicContact CB-CD2 4.2Å; D388-F391 HydrophobicContact CB-CE2 4.28Å; D388-F391 WeakPolarHBondContact O-CD2 3.23Å; D388-F391 PolarHBondContact O-N 3.44Å; I389-F391 PolarHBondContact O-N 3.36Å; I389-F391 VanDerWaalsContact O-N 3.11Å
392E95Very high93.4Very high89 Ų8949.9 Ų49.942%0.41627%0.272SS..THydrogen-bonded Turntrans-89.4-34.8176.2-66.1-171.8-163.700112.8S353 I389 M462S353-E392 VanDerWaalsContact CB-O 3.24Å; S353-E392 WeakPolarHBondContact CB-O 3.22Å; S353-E392 PolarHBondContact OG-O 3.03Å; I389-E392 WeakPolarHBondContact O-CB 3.12Å; I389-E392 PolarHBondContact O-N 2.94Å; E392-M462 HydrophobicContact CB-CE 4.23Å; E392-M462 WeakPolarHBondContact OE2-CE 3.23Å
393L96.1Very high93.2Very high0 Ų047.8 Ų47.80%024%0.242CC..BIsolated β-bridgetrans-131.6124.6-176.2-177.961.5000111.2I54 H355 T395 I408 E458 I461 M462I54-L393 HydrophobicContact CD1-CB 4.25Å; H355-L393 HydrophobicContact CB-CD1 3.69Å; L393-T395 HydrophobicContact CD2-CG2 4.11Å; L393-T395 HydrophobicContact CG-CG2 3.97Å; L393-T395 PolarHBondContact O-N 3.34Å; L393-I408 HydrophobicContact CD1-CG2 4.02Å; L393-I408 HydrophobicContact CD2-CG2 3.93Å; L393-I408 HydrophobicContact CG-CG2 4.19Å; L393-E458 HydrophobicContact CD2-CB 4.14Å; L393-E458 HydrophobicContact CD2-CG 3.9Å; L393-I461 HydrophobicContact CD1-CB 4.42Å; L393-I461 HydrophobicContact CD1-CD1 4.1Å; L393-I461 HydrophobicContact CD1-CG2 3.81Å; L393-M462 HydrophobicContact CB-SD 3.72Å; L393-M462 HydrophobicContact CD2-CG 4Å; L393-M462 HydrophobicContact CD2-SD 3.98Å; L393-M462 HydrophobicContact CG-SD 4.41Å
394F96.8Very high93Very high1 Ų144 Ų440%0.00422%0.224CC..  trans-70.2127.2171.4176.1-93000110.6H355 L357 M359 L361 H396 L407 I408 G409 F411H355-F394 WeakPolarHBondContact O-CB 3.37Å; H355-F394 PolarHBondContact O-N 2.77Å; L357-F394 HydrophobicContact CD2-CB 3.56Å; L357-F394 HydrophobicContact CD2-CD1 4.02Å; L357-F394 HydrophobicContact CD2-CD2 3.84Å; L357-F394 HydrophobicContact CD2-CG 3.52Å; L357-F394 HydrophobicContact CG-CD2 4.18Å; L357-F394 HydrophobicContact CG-CG 4.36Å; L357-F394 VanDerWaalsContact O-CD2 3.28Å; L357-F394 WeakPolarHBondContact O-CD2 3.34Å; M359-F394 HydrophobicContact CB-CE2 4.07Å; M359-F394 HydrophobicContact CB-CZ 4.49Å; M359-F394 HydrophobicContact CG-CE2 3.93Å; M359-F394 HydrophobicContact CG-CZ 4.23Å; M359-F394 HydrophobicContact SD-CE1 4.24Å; M359-F394 HydrophobicContact SD-CE2 3.81Å; M359-F394 HydrophobicContact SD-CZ 3.47Å; M359-F394 WeakPolarHBondContact SD-CZ 3.32Å; L361-F394 HydrophobicContact CD1-CE2 3.88Å; L361-F394 HydrophobicContact CD1-CZ 3.68Å; F394-H396 HydrophobicContact CE1-CB 4.05Å; F394-H396 HydrophobicContact CZ-CB 3.88Å; F394-L407 HydrophobicContact CD1-CB 4.49Å; F394-L407 HydrophobicContact CE1-CB 3.8Å; F394-L407 HydrophobicContact CE1-CD1 4.34Å; F394-I408 CarbonylContact O-C 3.6Å; F394-I408 WeakPolarHBondContact O-CA 3.43Å; F394-G409 PolarHBondContact O-N 3.48Å; F394-F411 AromaticContact CD1-CD1 3.74Å; F394-F411 HydrophobicContact CD1-CD1 3.74Å; F394-F411 AromaticContact CD1-CE1 3.75Å; F394-F411 HydrophobicContact CD1-CE1 3.75Å; F394-F411 AromaticContact CE1-CD1 3.68Å; F394-F411 HydrophobicContact CE1-CD1 3.68Å; F394-F411 AromaticContact CE1-CE1 3.37Å; F394-F411 HydrophobicContact CE1-CE1 3.37Å; F394-F411 HydrophobicContact CE1-CZ 4.34Å; F394-F411 HydrophobicContact CZ-CE1 4.07Å
395T95.6Very high93Very high4 Ų436.7 Ų36.73%0.02519%0.19CC..EExtended strand (participates in β ladder)trans-139.1133.1178.756.80000110.5L55 L393 L407 E458L55-T395 HydrophobicContact CB-CG2 4.32Å; L55-T395 HydrophobicContact CD1-CG2 4.29Å; L393-T395 HydrophobicContact CD2-CG2 4.11Å; L393-T395 HydrophobicContact CG-CG2 3.97Å; L393-T395 PolarHBondContact O-N 3.34Å; T395-L407 WeakPolarHBondContact CA-O 3.29Å; T395-E458 VanDerWaalsContact CG2-OE1 3.3Å; T395-E458 WeakPolarHBondContact CG2-OE1 3.44Å
396H94.7Very high93Very high2 Ų234.1 Ų34.11%0.00918%0.177CC..EExtended strand (participates in β ladder)trans-151.6131.4177-171.866000112.1L361 W362 T363 F394 I406 L407L361-H396 HydrophobicContact CD1-CB 4.1Å; W362-H396 AromaticContact CE2-CE1 3.54Å; W362-H396 AromaticContact CZ2-CE1 3.63Å; W362-H396 AromaticContact CZ2-NE2 3.85Å; W362-H396 AromaticContact NE1-CE1 3.57Å; T363-H396 WeakPolarHBondContact CG2-ND1 3.18Å; T363-H396 PolarHBondContact OG1-ND1 3.15Å; T363-H396 VanDerWaalsContact OG1-ND1 3.14Å; F394-H396 HydrophobicContact CE1-CB 4.05Å; F394-H396 HydrophobicContact CZ-CB 3.88Å; H396-I406 WeakPolarHBondContact O-CA 3.46Å; H396-L407 HydrophobicContact CB-CB 4.46Å; H396-L407 PolarHBondContact N-O 3.26Å; H396-L407 PolarHBondContact O-N 2.87Å
397V92.8Very high93.1Very high14 Ų1425.6 Ų25.69%0.08514%0.138CC..EExtended strand (participates in β ladder)trans-108.9127.3171.6-171.40000108.8L55 E56 K404 I406L55-V397 HydrophobicContact CD1-CG2 3.51Å; L55-V397 HydrophobicContact CD2-CG2 4.11Å; L55-V397 HydrophobicContact CG-CG2 3.8Å; E56-V397 WeakPolarHBondContact O-CG2 3.37Å; V397-K404 HydrophobicContact CG1-CG 4.4Å; V397-I406 HydrophobicContact CG1-CG1 4.18Å; V397-I406 HydrophobicContact CG2-CD1 4.4Å; V397-I406 HydrophobicContact CG2-CG1 4.13Å
398T91Very high93.2Very high5 Ų522.9 Ų22.93%0.03112%0.123CC..EExtended strand (participates in β ladder)trans-142.3-174.2170.9-168.50000110.3F400 V405T398-F400 HydrophobicContact CG2-CE1 3.96Å; T398-F400 HydrophobicContact CG2-CE2 4.15Å; T398-F400 HydrophobicContact CG2-CZ 3.75Å; T398-V405 HydrophobicContact CG2-CB 3.99Å; T398-V405 HydrophobicContact CG2-CG1 4.41Å; T398-V405 PolarHBondContact N-O 3.36Å; T398-V405 PolarHBondContact O-N 2.9Å
399K89.6Confident93.4Very high103 Ų10320.9 Ų20.945%0.44811%0.113SC..EExtended strand (participates in β ladder)trans-132.5134.8173.5-66.3173.9-174.1159.70110.5D228 F403D228-K399 IonicContact OD1-NZ 3.39Å; D228-K399 PolarHBondContact OD1-NZ 3.17Å; K399-F403 CarbonylContact C-O 3.51Å; K399-F403 WeakPolarHBondContact CA-O 3.43Å
400F90.1Very high93.6Very high1 Ų117 Ų170%0.0049%0.093CC..EExtended strand (participates in β ladder)trans-129.1130.2170.4-62.1-34000110T154 E155 F178 F187 T398 G402 F403 V405T154-F400 HydrophobicContact CG2-CB 4.02Å; T154-F400 HydrophobicContact CG2-CD1 3.62Å; T154-F400 HydrophobicContact CG2-CD2 3.94Å; T154-F400 HydrophobicContact CG2-CE1 4.07Å; T154-F400 HydrophobicContact CG2-CE2 4.33Å; T154-F400 HydrophobicContact CG2-CG 3.59Å; T154-F400 HydrophobicContact CG2-CZ 4.41Å; E155-F400 HydrophobicContact CG-CD1 4.04Å; E155-F400 HydrophobicContact CG-CE1 3.93Å; F178-F400 HydrophobicContact CB-CE2 3.91Å; F178-F400 HydrophobicContact CB-CZ 4.33Å; F178-F400 HydrophobicContact CD1-CE2 4.33Å; F178-F400 HydrophobicContact CD1-CZ 4.06Å; F178-F400 HydrophobicContact CG-CE2 4.16Å; F178-F400 HydrophobicContact CG-CZ 4.07Å; F187-F400 HydrophobicContact CE1-CB 4.12Å; F187-F400 HydrophobicContact CE2-CB 4.46Å; F187-F400 HydrophobicContact CE2-CD2 4.29Å; F187-F400 HydrophobicContact CZ-CB 3.99Å; F187-F400 HydrophobicContact CZ-CD2 4.32Å; T398-F400 HydrophobicContact CG2-CE1 3.96Å; T398-F400 HydrophobicContact CG2-CE2 4.15Å; T398-F400 HydrophobicContact CG2-CZ 3.75Å; F400-G402 PolarHBondContact O-N 2.83Å; F400-F403 PolarHBondContact N-O 3.16Å; F400-F403 PolarHBondContact O-N 3.31Å; F400-V405 HydrophobicContact CB-CG2 4.08Å; F400-V405 HydrophobicContact CD2-CB 4.43Å; F400-V405 HydrophobicContact CD2-CG1 4.41Å; F400-V405 HydrophobicContact CD2-CG2 3.86Å; F400-V405 HydrophobicContact CE2-CG1 4.48Å; F400-V405 HydrophobicContact CG-CG2 4.17Å
401F88.1Confident93.6Very high6 Ų616.7 Ų16.73%0.0269%0.091CC..THydrogen-bonded Turntrans53.838.4177.4-51.2-81.8000113.3T154 F187 L191 F403T154-F401 HydrophobicContact CG2-CD2 4.48Å; T154-F401 HydrophobicContact CG2-CE2 3.61Å; T154-F401 HydrophobicContact CG2-CZ 4.04Å; F187-F401 HydrophobicContact CB-CD2 3.65Å; F187-F401 HydrophobicContact CB-CE2 3.68Å; F187-F401 HydrophobicContact CB-CG 4.47Å; F187-F401 HydrophobicContact CD1-CB 4.24Å; F187-F401 AromaticContact CD1-CD2 3.43Å; F187-F401 HydrophobicContact CD1-CD2 3.43Å; F187-F401 VanDerWaalsContact CD1-CD2 3.43Å; F187-F401 HydrophobicContact CD1-CE2 4.2Å; F187-F401 HydrophobicContact CD1-CG 4.2Å; F187-F401 HydrophobicContact CD2-CD2 4.33Å; F187-F401 HydrophobicContact CD2-CE2 4.35Å; F187-F401 HydrophobicContact CE1-CD2 4.11Å; F187-F401 AromaticContact CG-CD2 3.55Å; F187-F401 HydrophobicContact CG-CD2 3.55Å; F187-F401 AromaticContact CG-CE2 3.84Å; F187-F401 HydrophobicContact CG-CE2 3.84Å; L191-F401 HydrophobicContact CD2-CE1 3.71Å; L191-F401 HydrophobicContact CD2-CZ 3.71Å; F401-F403 VanDerWaalsContact C-N 3.25Å; F401-F403 HydrophobicContact CB-CD2 4.43Å; F401-F403 VanDerWaalsContact O-CD2 3.25Å; F401-F403 WeakPolarHBondContact O-CD2 3.4Å; F401-F403 PolarHBondContact O-N 2.97Å
402G86.5Confident93.4Very high50 Ų5019.3 Ų19.352%0.51511%0.105SC..THydrogen-bonded Turntrans79.7-8.9-176.400000115.6F400F400-G402 PolarHBondContact O-N 2.83Å
403F91.6Very high93.3Very high28 Ų2815.7 Ų15.712%0.1239%0.092CC..EExtended strand (participates in β ladder)trans-91.6134.5177.7-62.1-87.4000111.1F186 F187 Y190 K399 F400 F401 V405 I448F186-F403 HydrophobicContact CE1-CD1 4.06Å; F186-F403 HydrophobicContact CE1-CD2 4.04Å; F186-F403 HydrophobicContact CE1-CE1 4.07Å; F186-F403 HydrophobicContact CE1-CE2 4.05Å; F186-F403 HydrophobicContact CE1-CG 4.05Å; F186-F403 HydrophobicContact CE1-CZ 4.07Å; F186-F403 HydrophobicContact CZ-CD1 4.17Å; F186-F403 AromaticContact CZ-CE1 3.88Å; F186-F403 HydrophobicContact CZ-CE1 3.88Å; F186-F403 HydrophobicContact CZ-CZ 4.07Å; F187-F403 HydrophobicContact CD1-CD2 4.44Å; F187-F403 HydrophobicContact CE1-CB 4.32Å; F187-F403 HydrophobicContact CE1-CD2 4.18Å; Y190-F403 AromaticContact CD1-CE2 3.95Å; Y190-F403 HydrophobicContact CD1-CE2 3.95Å; Y190-F403 HydrophobicContact CD1-CZ 4.43Å; Y190-F403 HydrophobicContact CD2-CE2 4.02Å; Y190-F403 AromaticContact CE1-CE2 3.82Å; Y190-F403 HydrophobicContact CE1-CE2 3.82Å; Y190-F403 AromaticContact CE1-CZ 3.84Å; Y190-F403 HydrophobicContact CE1-CZ 3.84Å; Y190-F403 AromaticContact CE2-CE2 3.89Å; Y190-F403 HydrophobicContact CE2-CE2 3.89Å; Y190-F403 HydrophobicContact CE2-CZ 4.08Å; Y190-F403 HydrophobicContact CG-CE2 4.07Å; Y190-F403 AromaticContact CZ-CE2 3.81Å; Y190-F403 AromaticContact CZ-CZ 3.66Å; K399-F403 CarbonylContact C-O 3.51Å; K399-F403 WeakPolarHBondContact CA-O 3.43Å; F400-F403 PolarHBondContact N-O 3.16Å; F400-F403 PolarHBondContact O-N 3.31Å; F401-F403 VanDerWaalsContact C-N 3.25Å; F401-F403 HydrophobicContact CB-CD2 4.43Å; F401-F403 VanDerWaalsContact O-CD2 3.25Å; F401-F403 WeakPolarHBondContact O-CD2 3.4Å; F401-F403 PolarHBondContact O-N 2.97Å; F403-V405 PolarHBondContact O-N 3.05Å; F403-I448 HydrophobicContact CB-CG2 3.61Å; F403-I448 HydrophobicContact CD1-CG2 4.41Å; F403-I448 HydrophobicContact CG-CG2 4.09Å
404K92.5Very high93.1Very high38 Ų3818.3 Ų18.317%0.16510%0.104CC..EExtended strand (participates in β ladder)trans-57.2132.4162.4-175.7-172.8-177.6-162.50109.1V397 I406 I448 G449 E450 E454V397-K404 HydrophobicContact CG1-CG 4.4Å; K404-I406 HydrophobicContact CD-CD1 4.33Å; K404-I406 VanDerWaalsContact CE-CD1 3.49Å; K404-I406 HydrophobicContact CG-CD1 4.48Å; K404-I406 HydrophobicContact CG-CG1 4.35Å; K404-I448 CarbonylContact O-C 3.56Å; K404-I448 VanDerWaalsContact O-CA 3.27Å; K404-I448 WeakPolarHBondContact O-CA 3.49Å; K404-G449 PolarHBondContact O-N 3.05Å; K404-E450 WeakPolarHBondContact CD-OE1 3.34Å; K404-E450 IonicContact NZ-OE2 3.03Å; K404-E450 PolarHBondContact NZ-OE2 3.17Å; K404-E450 VanDerWaalsContact NZ-OE2 3.08Å; K404-E454 IonicContact NZ-OE1 3.44Å; K404-E454 PolarHBondContact NZ-OE1 3.35Å
405V93.8Very high92.8Very high0 Ų022.5 Ų22.50%015%0.147CC..EExtended strand (participates in β ladder)trans-127123.3177.9-178.70000108.5F187 T398 F400 F403 L407 L447 I448F187-V405 HydrophobicContact CZ-CG2 3.89Å; T398-V405 HydrophobicContact CG2-CB 3.99Å; T398-V405 HydrophobicContact CG2-CG1 4.41Å; T398-V405 PolarHBondContact N-O 3.36Å; T398-V405 PolarHBondContact O-N 2.9Å; F400-V405 HydrophobicContact CB-CG2 4.08Å; F400-V405 HydrophobicContact CD2-CB 4.43Å; F400-V405 HydrophobicContact CD2-CG1 4.41Å; F400-V405 HydrophobicContact CD2-CG2 3.86Å; F400-V405 HydrophobicContact CE2-CG1 4.48Å; F400-V405 HydrophobicContact CG-CG2 4.17Å; F403-V405 PolarHBondContact O-N 3.05Å; V405-L407 HydrophobicContact CG1-CD2 4.1Å; V405-L447 CarbonylContact C-O 3.38Å; V405-L447 WeakPolarHBondContact CA-O 3.41Å; V405-I448 HydrophobicContact CG1-CG1 4.34Å; V405-I448 HydrophobicContact CG2-CG1 4.24Å; V405-I448 HydrophobicContact CG2-CG2 4.41Å
406I95Very high92.8Very high1 Ų123.6 Ų23.61%0.00515%0.153CC..EExtended strand (participates in β ladder)trans-119.1130.9177.8-61.6178.8000109.3V51 L55 H396 V397 K404 I408 V446 L447 E454V51-I406 HydrophobicContact CG1-CD1 4.4Å; L55-I406 HydrophobicContact CD1-CG2 4.04Å; L55-I406 HydrophobicContact CD2-CD1 3.85Å; L55-I406 HydrophobicContact CD2-CG1 4.45Å; L55-I406 HydrophobicContact CD2-CG2 3.6Å; H396-I406 WeakPolarHBondContact O-CA 3.46Å; V397-I406 HydrophobicContact CG1-CG1 4.18Å; V397-I406 HydrophobicContact CG2-CD1 4.4Å; V397-I406 HydrophobicContact CG2-CG1 4.13Å; K404-I406 HydrophobicContact CD-CD1 4.33Å; K404-I406 VanDerWaalsContact CE-CD1 3.49Å; K404-I406 HydrophobicContact CG-CD1 4.48Å; K404-I406 HydrophobicContact CG-CG1 4.35Å; I406-I408 HydrophobicContact CG2-CD1 3.95Å; I406-I408 HydrophobicContact CG2-CG1 3.7Å; I406-V446 WeakPolarHBondContact O-CA 3.35Å; I406-L447 HydrophobicContact CB-CB 4.19Å; I406-L447 PolarHBondContact N-O 3Å; I406-L447 PolarHBondContact O-N 2.79Å; I406-E454 HydrophobicContact CD1-CB 4.47Å; I406-E454 HydrophobicContact CD1-CG 3.21Å; I406-E454 WeakPolarHBondContact CD1-OE1 3.45Å
407L96Very high92.9Very high0 Ų028.4 Ų28.40%017%0.171CC..EExtended strand (participates in β ladder)trans-115.2128.1175.9-53.7-175.2000109.2F178 F394 T395 H396 V405 F411 V446F178-L407 HydrophobicContact CB-CD1 4.05Å; F178-L407 HydrophobicContact CD1-CD1 3.37Å; F178-L407 HydrophobicContact CE1-CD1 4.13Å; F178-L407 HydrophobicContact CG-CD1 4.05Å; F178-L407 VanDerWaalsContact O-CD2 3.23Å; F178-L407 WeakPolarHBondContact O-CD2 3.49Å; F394-L407 HydrophobicContact CD1-CB 4.49Å; F394-L407 HydrophobicContact CE1-CB 3.8Å; F394-L407 HydrophobicContact CE1-CD1 4.34Å; T395-L407 WeakPolarHBondContact CA-O 3.29Å; H396-L407 HydrophobicContact CB-CB 4.46Å; H396-L407 PolarHBondContact N-O 3.26Å; H396-L407 PolarHBondContact O-N 2.87Å; V405-L407 HydrophobicContact CG1-CD2 4.1Å; L407-F411 HydrophobicContact CB-CB 4.23Å; L407-F411 HydrophobicContact CB-CD1 3.92Å; L407-F411 HydrophobicContact CB-CD2 4.32Å; L407-F411 HydrophobicContact CB-CE1 4.35Å; L407-F411 HydrophobicContact CB-CG 3.9Å; L407-F411 HydrophobicContact CD1-CD1 4.39Å; L407-F411 HydrophobicContact CD1-CD2 4.04Å; L407-F411 HydrophobicContact CD1-CE1 4.11Å; L407-F411 HydrophobicContact CD1-CE2 3.76Å; L407-F411 HydrophobicContact CD1-CG 4.36Å; L407-F411 HydrophobicContact CD1-CZ 3.78Å; L407-F411 HydrophobicContact CD2-CB 4.47Å; L407-F411 HydrophobicContact CD2-CD2 3.84Å; L407-F411 HydrophobicContact CD2-CE2 4.31Å; L407-F411 HydrophobicContact CD2-CG 4.18Å; L407-F411 HydrophobicContact CG-CD2 4.29Å; L407-F411 HydrophobicContact CG-CG 4.38Å; L407-V446 HydrophobicContact CD2-CG1 4.26Å; L407-V446 HydrophobicContact CD2-CG2 4Å
408I97Very high92.9Very high0 Ų033.9 Ų33.90%021%0.207CC..EExtended strand (participates in β ladder)trans-131.3132.5-178.1-50.3177.3000109.5L393 F394 I406 F411 G444 A445 L447 V457 E458 I461L393-I408 HydrophobicContact CD1-CG2 4.02Å; L393-I408 HydrophobicContact CD2-CG2 3.93Å; L393-I408 HydrophobicContact CG-CG2 4.19Å; F394-I408 CarbonylContact O-C 3.6Å; F394-I408 WeakPolarHBondContact O-CA 3.43Å; I406-I408 HydrophobicContact CG2-CD1 3.95Å; I406-I408 HydrophobicContact CG2-CG1 3.7Å; I408-F411 WeakPolarHBondContact O-CB 3.35Å; I408-F411 PolarHBondContact O-N 2.92Å; I408-G444 CarbonylContact O-C 3.52Å; I408-G444 WeakPolarHBondContact O-CA 3.26Å; I408-A445 PolarHBondContact N-O 3.31Å; I408-A445 PolarHBondContact O-N 3.15Å; I408-L447 HydrophobicContact CD1-CD1 4.06Å; I408-V457 HydrophobicContact CB-CG1 4.19Å; I408-V457 HydrophobicContact CD1-CB 3.99Å; I408-V457 HydrophobicContact CD1-CG1 3.81Å; I408-V457 HydrophobicContact CG2-CG1 4.06Å; I408-E458 HydrophobicContact CD1-CG 4.19Å; I408-E458 HydrophobicContact CG2-CG 4.14Å; I408-I461 HydrophobicContact CG2-CD1 3.73Å
409G96.8Very high93.1Very high0 Ų038.3 Ų38.30%023%0.23CC..EExtended strand (participates in β ladder)trans58-136.7173.400000113.7H355 F394 F411H355-G409 WeakPolarHBondContact O-CA 3.47Å; F394-G409 PolarHBondContact O-N 3.48Å; G409-F411 WeakPolarHBondContact O-CD1 3.43Å; G409-F411 PolarHBondContact O-N 2.93Å
410C96.6Very high93.3Very high6 Ų636.4 Ų36.44%0.04122%0.223CC..SBendtrans-74.750.7173.5-57.30000111.6P354 N412 G413 Q414 L416 L436 Q443P354-C410 PolarHBondContact O-SG 2.95Å; P354-C410 VanDerWaalsContact O-SG 3.34Å; C410-N412 PolarHBondContact O-N 2.71Å; C410-G413 PolarHBondContact O-N 3.49Å; C410-Q414 PolarHBondContact O-OE1 3Å; C410-Q414 PolarHBondContact SG-O 2.92Å; C410-L416 HydrophobicContact CB-CD1 4.1Å; C410-L416 HydrophobicContact CB-CD2 4.05Å; C410-L416 HydrophobicContact CB-CG 3.98Å; C410-L436 VanDerWaalsContact O-CD1 3.31Å; C410-L436 WeakPolarHBondContact O-CD1 3.39Å; C410-Q443 HydrophobicContact CB-CB 4.37Å; C410-Q443 WeakPolarHBondContact CB-O 3.32Å; C410-Q443 PolarHBondContact N-O 3.32Å
411F94.9Very high93.5Very high0 Ų040.5 Ų40.50%024%0.242CC..THydrogen-bonded Turntrans-53.7-25.7-17064.7-92.8000115.5F178 L357 M359 F394 L407 I408 G409 K434 A445 V446F178-F411 VanDerWaalsContact O-CD2 3.3Å; F178-F411 WeakPolarHBondContact O-CD2 3.43Å; F178-F411 VanDerWaalsContact O-CE2 3.24Å; F178-F411 WeakPolarHBondContact O-CE2 3.39Å; L357-F411 HydrophobicContact CD2-CE1 4.35Å; M359-F411 HydrophobicContact CE-CZ 4.48Å; M359-F411 HydrophobicContact SD-CE1 3.98Å; M359-F411 HydrophobicContact SD-CZ 3.84Å; F394-F411 AromaticContact CD1-CD1 3.74Å; F394-F411 HydrophobicContact CD1-CD1 3.74Å; F394-F411 AromaticContact CD1-CE1 3.75Å; F394-F411 HydrophobicContact CD1-CE1 3.75Å; F394-F411 AromaticContact CE1-CD1 3.68Å; F394-F411 HydrophobicContact CE1-CD1 3.68Å; F394-F411 AromaticContact CE1-CE1 3.37Å; F394-F411 HydrophobicContact CE1-CE1 3.37Å; F394-F411 HydrophobicContact CE1-CZ 4.34Å; F394-F411 HydrophobicContact CZ-CE1 4.07Å; L407-F411 HydrophobicContact CB-CB 4.23Å; L407-F411 HydrophobicContact CB-CD1 3.92Å; L407-F411 HydrophobicContact CB-CD2 4.32Å; L407-F411 HydrophobicContact CB-CE1 4.35Å; L407-F411 HydrophobicContact CB-CG 3.9Å; L407-F411 HydrophobicContact CD1-CD1 4.39Å; L407-F411 HydrophobicContact CD1-CD2 4.04Å; L407-F411 HydrophobicContact CD1-CE1 4.11Å; L407-F411 HydrophobicContact CD1-CE2 3.76Å; L407-F411 HydrophobicContact CD1-CG 4.36Å; L407-F411 HydrophobicContact CD1-CZ 3.78Å; L407-F411 HydrophobicContact CD2-CB 4.47Å; L407-F411 HydrophobicContact CD2-CD2 3.84Å; L407-F411 HydrophobicContact CD2-CE2 4.31Å; L407-F411 HydrophobicContact CD2-CG 4.18Å; L407-F411 HydrophobicContact CG-CD2 4.29Å; L407-F411 HydrophobicContact CG-CG 4.38Å; I408-F411 WeakPolarHBondContact O-CB 3.35Å; I408-F411 PolarHBondContact O-N 2.92Å; G409-F411 WeakPolarHBondContact O-CD1 3.43Å; G409-F411 PolarHBondContact O-N 2.93Å; F411-K434 WeakPolarHBondContact O-CE 3.41Å; F411-K434 PolarHBondContact O-NZ 3.47Å; F411-A445 WeakPolarHBondContact CB-O 3.22Å; F411-V446 HydrophobicContact CB-CG2 4.04Å; F411-V446 HydrophobicContact CD2-CG2 4.23Å; F411-V446 WeakPolarHBondContact O-CG2 3.4Å
412N91.7Very high93.8Very high57 Ų5742.9 Ų42.931%0.30526%0.262SS..THydrogen-bonded Turntrans-115.522.4178.7-150.222.9000112.7A176 C410 Q414A176-N412 PolarHBondContact O-ND2 3.18Å; C410-N412 PolarHBondContact O-N 2.71Å; N412-Q414 VanDerWaalsContact C-N 3.26Å; N412-Q414 HydrophobicContact CB-CG 4.46Å; N412-Q414 VanDerWaalsContact CB-NE2 3.35Å; N412-Q414 PolarHBondContact O-N 2.73Å
413G92.1Very high94.1Very high14 Ų1441.8 Ų41.814%0.14425%0.245CC..  trans72.319.6-179.200000113.5C410 G415 L416C410-G413 PolarHBondContact O-N 3.49Å; G413-G415 PolarHBondContact O-N 2.83Å; G413-L416 PolarHBondContact O-N 3.12Å; G413-L416 VanDerWaalsContact O-N 3.07Å
414Q91.7Very high94.2Very high55 Ų5543.7 Ų43.726%0.25726%0.258SS..THydrogen-bonded Turntrans-61123.5-179.9-54.892.4-29.800109.8L357 C410 N412 L416L357-Q414 HydrophobicContact CD1-CG 4.18Å; C410-Q414 PolarHBondContact O-OE1 3Å; C410-Q414 PolarHBondContact SG-O 2.92Å; N412-Q414 VanDerWaalsContact C-N 3.26Å; N412-Q414 HydrophobicContact CB-CG 4.46Å; N412-Q414 VanDerWaalsContact CB-NE2 3.35Å; N412-Q414 PolarHBondContact O-N 2.73Å; Q414-L416 PolarHBondContact O-N 2.84Å
415G91.7Very high94.1Very high88 Ų8844.1 Ų44.191%0.90726%0.259SS*.THydrogen-bonded Turntrans76.6-4.6-178.800000115.1G413G413-G415 PolarHBondContact O-N 2.83Å
416L95Very high93.9Very high28 Ų2848.9 Ų48.915%0.14728%0.284CS..  trans-81.9148.1179.7-56.4-170.5000111.5C410 G413 Q414 H420 L436 Q443C410-L416 HydrophobicContact CB-CD1 4.1Å; C410-L416 HydrophobicContact CB-CD2 4.05Å; C410-L416 HydrophobicContact CB-CG 3.98Å; G413-L416 PolarHBondContact O-N 3.12Å; G413-L416 VanDerWaalsContact O-N 3.07Å; Q414-L416 PolarHBondContact O-N 2.84Å; L416-H420 HydrophobicContact CB-CB 4.35Å; L416-H420 HydrophobicContact CD1-CB 4.18Å; L416-L436 HydrophobicContact CD1-CB 4.16Å; L416-L436 HydrophobicContact CD1-CD1 4.24Å; L416-Q443 HydrophobicContact CD1-CB 3.69Å; L416-Q443 HydrophobicContact CD1-CG 4.08Å; L416-Q443 HydrophobicContact CD2-CB 3.81Å; L416-Q443 HydrophobicContact CD2-CG 3.85Å; L416-Q443 HydrophobicContact CG-CB 4.39Å
417R95.8Very high93.6Very high103 Ų10350 Ų5039%0.38929%0.293SS..  trans-69.1156.4171.7-50.9-177.6-50.5-98.98.1111.4D419 H420 Q438 D439R417-D419 WeakPolarHBondContact CB-OD1 3.43Å; R417-D419 IonicContact CZ-OD1 3.58Å; R417-D419 IonicContact CZ-OD2 3.45Å; R417-D419 IonicContact NE-OD1 3.78Å; R417-D419 PolarHBondContact NE-OD1 3.08Å; R417-D419 IonicContact NE-OD2 2.68Å; R417-D419 IonicContact NH2-OD1 2.84Å; R417-D419 IonicContact NH2-OD2 2.76Å; R417-D419 PolarHBondContact NH2-OD2 2.88Å; R417-D419 PolarHBondContact O-N 2.87Å; R417-D419 VanDerWaalsContact O-N 3.1Å; R417-H420 PolarHBondContact O-N 2.83Å; R417-H420 PolarHBondContact O-ND1 3.09Å; R417-Q438 PolarHBondContact O-NE2 2.88Å; R417-D439 IonicContact CZ-OD1 3.82Å; R417-D439 IonicContact CZ-OD2 3.7Å; R417-D439 VanDerWaalsContact CZ-OD2 3.27Å; R417-D439 IonicContact NH1-OD2 2.96Å; R417-D439 PolarHBondContact NH1-OD2 3.18Å; R417-D439 IonicContact NH2-OD1 3.23Å; R417-D439 PolarHBondContact NH2-OD1 3.38Å; R417-D439 IonicContact NH2-OD2 3.97Å; R417-D439 PolarHBondContact NH2-OD2 3.09Å
418P93.1Very high93Very high129 Ų12956 Ų5684%0.83833%0.334SS*.THydrogen-bonded Turntrans-63.2-15.7-177.3-24.435.2000116.1H420P418-H420 VanDerWaalsContact C-N 3.3Å
419D95.2Very high92.4Very high97 Ų9757.6 Ų57.652%0.51935%0.349SS..THydrogen-bonded Turntrans-855178.161.7-49000113.8R417R417-D419 WeakPolarHBondContact CB-OD1 3.43Å; R417-D419 IonicContact CZ-OD1 3.58Å; R417-D419 IonicContact CZ-OD2 3.45Å; R417-D419 IonicContact NE-OD1 3.78Å; R417-D419 PolarHBondContact NE-OD1 3.08Å; R417-D419 IonicContact NE-OD2 2.68Å; R417-D419 IonicContact NH2-OD1 2.84Å; R417-D419 IonicContact NH2-OD2 2.76Å; R417-D419 PolarHBondContact NH2-OD2 2.88Å; R417-D419 PolarHBondContact O-N 2.87Å; R417-D419 VanDerWaalsContact O-N 3.1Å
420H95Very high92Very high63 Ų6364.4 Ų64.429%0.29238%0.381SS..  trans-61.1146171.571.1-85.7000111.4L416 R417 P418 V437 Q438L416-H420 HydrophobicContact CB-CB 4.35Å; L416-H420 HydrophobicContact CD1-CB 4.18Å; R417-H420 PolarHBondContact O-N 2.83Å; R417-H420 PolarHBondContact O-ND1 3.09Å; P418-H420 VanDerWaalsContact C-N 3.3Å; H420-V437 CarbonylContact C-O 3.52Å; H420-V437 VanDerWaalsContact CA-O 3.31Å; H420-V437 WeakPolarHBondContact CA-O 3.41Å; H420-V437 WeakPolarHBondContact CB-O 3.33Å; H420-Q438 HydrophobicContact CB-CB 4.29Å
421E94.1Very high91.8Very high88 Ų8865.3 Ų65.341%0.41139%0.385SS..EExtended strand (participates in β ladder)trans-96.7147176.8-59.2-178-100.900110L436 V437 K471E421-L436 WeakPolarHBondContact O-CA 3.46Å; E421-V437 HydrophobicContact CB-CB 4.45Å; E421-V437 PolarHBondContact N-O 3.15Å; E421-V437 PolarHBondContact O-N 3.44Å; E421-K471 IonicContact OE1-NZ 2.74Å; E421-K471 PolarHBondContact OE1-NZ 2.95Å; E421-K471 IonicContact OE2-NZ 3.26Å; E421-K471 PolarHBondContact OE2-NZ 3.14Å
422A93.5Very high91.7Very high55 Ų5565.4 Ų65.446%0.45539%0.385SS..EExtended strand (participates in β ladder)trans-116.1111.8171.800000109.1V424 K434 L436A422-V424 HydrophobicContact CB-CG2 4.32Å; A422-K434 HydrophobicContact CB-CG 4.45Å; A422-L436 HydrophobicContact CB-CD2 3.68Å
423L93.6Very high91.8Very high27 Ų2762.7 Ų62.714%0.14137%0.371CS..EExtended strand (participates in β ladder)trans-84.1123.1169.6-52.2177.8000107.4K434 I435 V437 K471 L474 L475L423-K434 CarbonylContact O-C 3.58Å; L423-K434 VanDerWaalsContact O-CA 3.29Å; L423-K434 WeakPolarHBondContact O-CA 3.23Å; L423-I435 HydrophobicContact CB-CB 4.43Å; L423-I435 PolarHBondContact N-O 2.8Å; L423-I435 PolarHBondContact O-N 3.01Å; L423-V437 HydrophobicContact CD1-CG2 3.93Å; L423-V437 HydrophobicContact CG-CG2 4.15Å; L423-K471 HydrophobicContact CD1-CG 3.83Å; L423-K471 HydrophobicContact CD2-CD 4.36Å; L423-K471 HydrophobicContact CD2-CG 3.98Å; L423-K471 HydrophobicContact CG-CG 4.47Å; L423-L474 HydrophobicContact CD1-CB 4.39Å; L423-L474 HydrophobicContact CD1-CD2 3.93Å; L423-L475 VanDerWaalsContact C-CD1 3.46Å; L423-L475 HydrophobicContact CB-CD1 3.67Å; L423-L475 HydrophobicContact CB-CG 4.25Å
424V92.4Very high92Very high68 Ų6862.1 Ų62.141%0.41236%0.364SS..EExtended strand (participates in β ladder)trans-128.8127.9-174.5-176.40000110.7A422 I426 Y432 I433 K434A422-V424 HydrophobicContact CB-CG2 4.32Å; V424-I426 HydrophobicContact CG1-CD1 4.03Å; V424-I426 HydrophobicContact CG1-CG1 3.76Å; V424-Y432 HydrophobicContact CG1-CE2 3.95Å; V424-I433 CarbonylContact C-O 3.57Å; V424-I433 VanDerWaalsContact CA-O 3.29Å; V424-I433 WeakPolarHBondContact CA-O 3.3Å; V424-K434 HydrophobicContact CG2-CB 4.39Å; V424-K434 HydrophobicContact CG2-CG 4.11Å
425R90.9Very high92.2Very high48 Ų4859.6 Ų59.618%0.18135%0.352CS..EExtended strand (participates in β ladder)trans-122.1132.5168.3-179.5174.789.2-161.43.6109E431 I433 L475R425-E431 IonicContact CZ-OE1 2.81Å; R425-E431 IonicContact NE-OE1 3.88Å; R425-E431 PolarHBondContact NE-OE1 2.84Å; R425-E431 IonicContact NH2-OE1 3.68Å; R425-E431 PolarHBondContact NH2-OE1 2.82Å; R425-E431 IonicContact NH2-OE2 2.78Å; R425-E431 PolarHBondContact NH2-OE2 3.29Å; R425-I433 HydrophobicContact CB-CB 4.37Å; R425-I433 VanDerWaalsContact CZ-CD1 3.44Å; R425-I433 PolarHBondContact N-O 3.27Å; R425-I433 PolarHBondContact O-N 3.09Å; R425-L475 HydrophobicContact CB-CB 4.17Å; R425-L475 HydrophobicContact CB-CD1 4.03Å; R425-L475 WeakPolarHBondContact CD-O 3.33Å; R425-L475 PolarHBondContact NH1-O 3Å
426I89.8Confident92.4Very high100 Ų10055.6 Ų55.651%0.51331%0.31SS..EExtended strand (participates in β ladder)trans-130.1118.1179.3-46.8-178.6000108.4F186 V424 Y432F186-I426 HydrophobicContact CD2-CG2 4.14Å; V424-I426 HydrophobicContact CG1-CD1 4.03Å; V424-I426 HydrophobicContact CG1-CG1 3.76Å; I426-Y432 HydrophobicContact CD1-CD2 3.8Å; I426-Y432 HydrophobicContact CD1-CE2 3.75Å; I426-Y432 HydrophobicContact CG1-CD2 3.67Å; I426-Y432 HydrophobicContact CG1-CE2 3.97Å; I426-Y432 HydrophobicContact CG2-CD2 4.38Å
427A88.7Confident92.5Very high25 Ų2554.2 Ų54.221%0.20730%0.303CS..EExtended strand (participates in β ladder)trans-106.2112.3165.400000107.8G429 E430 E431A427-G429 PolarHBondContact O-N 2.88Å; A427-E430 HydrophobicContact CB-CB 4Å; A427-E430 PolarHBondContact O-N 2.9Å; A427-E431 HydrophobicContact CB-CG 3.69Å; A427-E431 PolarHBondContact N-O 2.92Å; A427-E431 PolarHBondContact O-N 3.39Å; A427-E431 VanDerWaalsContact O-N 3.08Å; A427-E431 VanDerWaalsContact O-O 3.07Å
428C84Confident92.5Very high126 Ų12650.2 Ų50.285%0.85129%0.289SS*.THydrogen-bonded Turntrans-59.4115.7-170.6-171.90000111.5E430C428-E430 VanDerWaalsContact C-N 3.29Å
429G84.4Confident92.7Very high32 Ų3248.9 Ų48.933%0.3328%0.275SS..THydrogen-bonded Turntrans78.47.6179.800000116.2Y190 A427Y190-G429 WeakPolarHBondContact OH-CA 3.43Å; A427-G429 PolarHBondContact O-N 2.88Å
430E88.8Confident92.7Very high143 Ų14344.6 Ų44.667%0.66825%0.253SS*.THydrogen-bonded Turntrans-117.9-60.1176.3-65.3178.1175.300109.8A427 C428A427-E430 HydrophobicContact CB-CB 4Å; A427-E430 PolarHBondContact O-N 2.9Å; C428-E430 VanDerWaalsContact C-N 3.29Å
431E91.8Very high92.8Very high25 Ų2544.4 Ų44.412%0.11725%0.251CS..EExtended strand (participates in β ladder)trans-151.3154.2-173.552.8165.2-144.600113.6R425 A427 I448 T451R425-E431 IonicContact CZ-OE1 2.81Å; R425-E431 IonicContact NE-OE1 3.88Å; R425-E431 PolarHBondContact NE-OE1 2.84Å; R425-E431 IonicContact NH2-OE1 3.68Å; R425-E431 PolarHBondContact NH2-OE1 2.82Å; R425-E431 IonicContact NH2-OE2 2.78Å; R425-E431 PolarHBondContact NH2-OE2 3.29Å; A427-E431 HydrophobicContact CB-CG 3.69Å; A427-E431 PolarHBondContact N-O 2.92Å; A427-E431 PolarHBondContact O-N 3.39Å; A427-E431 VanDerWaalsContact O-N 3.08Å; A427-E431 VanDerWaalsContact O-O 3.07Å; E431-I448 CarbonylContact C-O 3.47Å; E431-I448 WeakPolarHBondContact CA-O 3.2Å; E431-I448 VanDerWaalsContact CB-O 3.23Å; E431-I448 WeakPolarHBondContact CB-O 3.49Å; E431-T451 HydrophobicContact CB-CG2 4.21Å
432Y93.4Very high93Very high3 Ų340.3 Ų40.31%0.01223%0.232CC..EExtended strand (participates in β ladder)trans-130.7123.4165.7173.7-76.8000108.2D180 A183 F186 V424 I426 K434 I448D180-Y432 PolarHBondContact OD1-OH 3.42Å; A183-Y432 HydrophobicContact CB-CD1 3.82Å; A183-Y432 HydrophobicContact CB-CE1 3.49Å; A183-Y432 VanDerWaalsContact CB-CE1 3.49Å; A183-Y432 HydrophobicContact CB-CE2 4.36Å; A183-Y432 HydrophobicContact CB-CG 4.39Å; A183-Y432 VanDerWaalsContact N-CZ 3.34Å; A183-Y432 PolarHBondContact N-OH 2.86Å; F186-Y432 HydrophobicContact CB-CD2 4.2Å; V424-Y432 HydrophobicContact CG1-CE2 3.95Å; I426-Y432 HydrophobicContact CD1-CD2 3.8Å; I426-Y432 HydrophobicContact CD1-CE2 3.75Å; I426-Y432 HydrophobicContact CG1-CD2 3.67Å; I426-Y432 HydrophobicContact CG1-CE2 3.97Å; I426-Y432 HydrophobicContact CG2-CD2 4.38Å; Y432-K434 HydrophobicContact CE1-CB 3.63Å; Y432-I448 HydrophobicContact CD1-CD1 3.87Å; Y432-I448 HydrophobicContact CD1-CG1 4.46Å; Y432-I448 HydrophobicContact CG-CD1 4.2Å; Y432-I448 PolarHBondContact N-O 3.22Å; Y432-I448 PolarHBondContact O-N 3.48Å
433I94.2Very high93.2Very high0 Ų038.9 Ų38.90%022%0.216CC..EExtended strand (participates in β ladder)trans-120.7127.5179.1-64.6157.7000107.9V424 R425 I435 L447 T451 L453 L475V424-I433 CarbonylContact C-O 3.57Å; V424-I433 VanDerWaalsContact CA-O 3.29Å; V424-I433 WeakPolarHBondContact CA-O 3.3Å; R425-I433 HydrophobicContact CB-CB 4.37Å; R425-I433 VanDerWaalsContact CZ-CD1 3.44Å; R425-I433 PolarHBondContact N-O 3.27Å; R425-I433 PolarHBondContact O-N 3.09Å; I433-I435 HydrophobicContact CG2-CG1 4.2Å; I433-L447 HydrophobicContact CB-CD2 4.47Å; I433-L447 HydrophobicContact CG1-CD2 4.37Å; I433-L447 HydrophobicContact CG2-CD2 3.79Å; I433-T451 HydrophobicContact CD1-CG2 3.92Å; I433-T451 HydrophobicContact CG1-CG2 3.49Å; I433-T451 VanDerWaalsContact CG1-CG2 3.49Å; I433-L453 HydrophobicContact CD1-CD1 3.8Å; I433-L453 HydrophobicContact CG1-CD1 4.36Å; I433-L453 HydrophobicContact CG2-CD1 3.87Å; I433-L475 HydrophobicContact CG2-CD1 4.22Å; I433-L475 HydrophobicContact CG2-CD2 3.5Å; I433-L475 VanDerWaalsContact CG2-CD2 3.5Å
434K94.7Very high93.3Very high2 Ų237.6 Ų37.61%0.00921%0.209CC..EExtended strand (participates in β ladder)trans-130.1124.4168.8179-174.477.4-178.70109.7D180 F411 A422 L423 V424 Y432 L436 A445 V446D180-K434 IonicContact OD1-NZ 2.79Å; D180-K434 WeakPolarHBondContact OD2-CD 3.45Å; D180-K434 WeakPolarHBondContact OD2-CE 3.29Å; D180-K434 IonicContact OD2-NZ 3.78Å; D180-K434 PolarHBondContact OD2-NZ 3.26Å; F411-K434 WeakPolarHBondContact O-CE 3.41Å; F411-K434 PolarHBondContact O-NZ 3.47Å; A422-K434 HydrophobicContact CB-CG 4.45Å; L423-K434 CarbonylContact O-C 3.58Å; L423-K434 VanDerWaalsContact O-CA 3.29Å; L423-K434 WeakPolarHBondContact O-CA 3.23Å; V424-K434 HydrophobicContact CG2-CB 4.39Å; V424-K434 HydrophobicContact CG2-CG 4.11Å; Y432-K434 HydrophobicContact CE1-CB 3.63Å; K434-L436 HydrophobicContact CD-CD2 3.95Å; K434-L436 HydrophobicContact CG-CD2 3.99Å; K434-A445 CarbonylContact O-C 3.56Å; K434-A445 WeakPolarHBondContact O-CA 3.45Å; K434-A445 VanDerWaalsContact O-CB 3.31Å; K434-A445 WeakPolarHBondContact O-CB 3.43Å; K434-V446 HydrophobicContact CB-CB 4.44Å; K434-V446 PolarHBondContact N-O 2.83Å; K434-V446 PolarHBondContact O-N 2.94Å
435I95.7Very high93.5Very high1 Ų134.4 Ų34.41%0.00519%0.189CC..EExtended strand (participates in β ladder)trans-115.8126.2172.9-59.7-178.2000108L423 I433 V437 V442 A445 V457 L474 L475L423-I435 HydrophobicContact CB-CB 4.43Å; L423-I435 PolarHBondContact N-O 2.8Å; L423-I435 PolarHBondContact O-N 3.01Å; I433-I435 HydrophobicContact CG2-CG1 4.2Å; I435-V437 HydrophobicContact CG2-CG2 4.17Å; I435-V442 HydrophobicContact CG2-CB 4.34Å; I435-V442 HydrophobicContact CG2-CG1 3.58Å; I435-V442 HydrophobicContact CG2-CG2 3.88Å; I435-A445 HydrophobicContact CG1-CB 4.23Å; I435-V457 HydrophobicContact CD1-CG2 3.84Å; I435-V457 HydrophobicContact CG1-CG2 4.26Å; I435-L474 HydrophobicContact CD1-CD2 3.68Å; I435-L474 HydrophobicContact CD1-CG 4.12Å; I435-L474 HydrophobicContact CG2-CD2 4.22Å; I435-L475 HydrophobicContact CD1-CD2 3.57Å; I435-L475 HydrophobicContact CG1-CD2 4.16Å
436L96.4Very high93.8Very high4 Ų432.1 Ų32.12%0.02118%0.181CC..EExtended strand (participates in β ladder)trans-94.8131.2176.1-58.7-171.8000110C410 L416 E421 A422 K434 Q443 G444C410-L436 VanDerWaalsContact O-CD1 3.31Å; C410-L436 WeakPolarHBondContact O-CD1 3.39Å; L416-L436 HydrophobicContact CD1-CB 4.16Å; L416-L436 HydrophobicContact CD1-CD1 4.24Å; E421-L436 WeakPolarHBondContact O-CA 3.46Å; A422-L436 HydrophobicContact CB-CD2 3.68Å; K434-L436 HydrophobicContact CD-CD2 3.95Å; K434-L436 HydrophobicContact CG-CD2 3.99Å; L436-Q443 PolarHBondContact O-N 2.94Å; L436-G444 PolarHBondContact N-O 2.58Å
437V97.2Very high94.1Very high0 Ų027.4 Ų27.40%016%0.156CC..EExtended strand (participates in β ladder)trans-127.3133.8-173.8-175.50000109.2H420 E421 L423 I435 Y441 I467H420-V437 CarbonylContact C-O 3.52Å; H420-V437 VanDerWaalsContact CA-O 3.31Å; H420-V437 WeakPolarHBondContact CA-O 3.41Å; H420-V437 WeakPolarHBondContact CB-O 3.33Å; E421-V437 HydrophobicContact CB-CB 4.45Å; E421-V437 PolarHBondContact N-O 3.15Å; E421-V437 PolarHBondContact O-N 3.44Å; L423-V437 HydrophobicContact CD1-CG2 3.93Å; L423-V437 HydrophobicContact CG-CG2 4.15Å; I435-V437 HydrophobicContact CG2-CG2 4.17Å; V437-Y441 CarbonylContact C-O 3.53Å; V437-Y441 VanDerWaalsContact CA-O 3.31Å; V437-Y441 WeakPolarHBondContact CA-O 3.26Å; V437-I467 HydrophobicContact CG1-CD1 4.05Å; V437-I467 HydrophobicContact CG1-CG1 4.35Å; V437-I467 HydrophobicContact CG2-CD1 3.78Å
438Q96.9Very high94.4Very high18 Ų1826.2 Ų26.28%0.08415%0.147CC..EExtended strand (participates in β ladder)trans-135130.2172.6-178.7148.494.300109R417 H420 G440 Y441 Q443R417-Q438 PolarHBondContact O-NE2 2.88Å; H420-Q438 HydrophobicContact CB-CB 4.29Å; Q438-G440 PolarHBondContact O-N 2.73Å; Q438-Y441 PolarHBondContact N-O 3.14Å; Q438-Y441 PolarHBondContact O-N 2.89Å; Q438-Q443 HydrophobicContact CB-CG 3.77Å
439D95.9Very high94.8Very high101 Ų10120.5 Ų20.554%0.5411%0.11SC..THydrogen-bonded Turntrans55.332-179.9-55.5-42.9000114.2R417 Y441R417-D439 IonicContact CZ-OD1 3.82Å; R417-D439 IonicContact CZ-OD2 3.7Å; R417-D439 VanDerWaalsContact CZ-OD2 3.27Å; R417-D439 IonicContact NH1-OD2 2.96Å; R417-D439 PolarHBondContact NH1-OD2 3.18Å; R417-D439 IonicContact NH2-OD1 3.23Å; R417-D439 PolarHBondContact NH2-OD1 3.38Å; R417-D439 IonicContact NH2-OD2 3.97Å; R417-D439 PolarHBondContact NH2-OD2 3.09Å; D439-Y441 HydrophobicContact CB-CD2 4.4Å; D439-Y441 WeakPolarHBondContact O-CD2 3.47Å; D439-Y441 VanDerWaalsContact O-CE2 3.22Å; D439-Y441 WeakPolarHBondContact O-CE2 3.41Å
440G95.5Very high95.1Very high7 Ų725.8 Ų25.87%0.07213%0.126CC..THydrogen-bonded Turntrans85.41.8-178.400000114.8Q438 I467Q438-G440 PolarHBondContact O-N 2.73Å; G440-I467 WeakPolarHBondContact O-CG1 3.38Å; G440-I467 PolarHBondContact O-N 3.09Å
441Y97.1Very high95.2Very high60 Ų6019.7 Ų19.724%0.23510%0.098CC..EExtended strand (participates in β ladder)trans-114.9138-178.4-58.7-84.6000111.6V437 Q438 D439 Q443 H464 T465 D466V437-Y441 CarbonylContact C-O 3.53Å; V437-Y441 VanDerWaalsContact CA-O 3.31Å; V437-Y441 WeakPolarHBondContact CA-O 3.26Å; Q438-Y441 PolarHBondContact N-O 3.14Å; Q438-Y441 PolarHBondContact O-N 2.89Å; D439-Y441 HydrophobicContact CB-CD2 4.4Å; D439-Y441 WeakPolarHBondContact O-CD2 3.47Å; D439-Y441 VanDerWaalsContact O-CE2 3.22Å; D439-Y441 WeakPolarHBondContact O-CE2 3.41Å; Y441-Q443 PolarHBondContact O-N 3.37Å; Y441-Q443 PolarHBondContact O-NE2 3.07Å; Y441-H464 AromaticContact CD1-CD2 3.92Å; Y441-H464 AromaticContact CD1-CE1 3.61Å; Y441-H464 AromaticContact CD1-CG 3.89Å; Y441-H464 AromaticContact CD1-ND1 3.7Å; Y441-H464 AromaticContact CD1-NE2 3.78Å; Y441-H464 WeakPolarHBondContact CD1-O 3.02Å; Y441-H464 AromaticContact CD2-CE1 3.85Å; Y441-H464 AromaticContact CE1-CD2 3.57Å; Y441-H464 AromaticContact CE1-CE1 3.85Å; Y441-H464 AromaticContact CE1-CG 3.99Å; Y441-H464 AromaticContact CE1-NE2 3.52Å; Y441-H464 WeakPolarHBondContact CE1-O 3.44Å; Y441-H464 AromaticContact CE2-NE2 3.87Å; Y441-H464 AromaticContact CG-CE1 3.61Å; Y441-H464 AromaticContact CG-ND1 3.97Å; Y441-H464 AromaticContact CZ-NE2 3.57Å; Y441-T465 WeakPolarHBondContact CD1-O 3.4Å; Y441-D466 HydrophobicContact CD1-CB 4.46Å; Y441-D466 HydrophobicContact CE1-CB 3.77Å
442V97.6Very high94.9Very high2 Ų221.3 Ų21.31%0.01212%0.121CC..EExtended strand (participates in β ladder)trans-64.8133.9171.2-178.40000109.5I435 V457 L460 I461 I467 L474I435-V442 HydrophobicContact CG2-CB 4.34Å; I435-V442 HydrophobicContact CG2-CG1 3.58Å; I435-V442 HydrophobicContact CG2-CG2 3.88Å; V442-V457 HydrophobicContact CG1-CG1 4.21Å; V442-L460 HydrophobicContact CB-CB 4.11Å; V442-L460 HydrophobicContact CG2-CB 3.97Å; V442-L460 HydrophobicContact CG2-CD1 3.89Å; V442-I461 HydrophobicContact CB-CG1 4.05Å; V442-I461 HydrophobicContact CG1-CD1 4.05Å; V442-I461 HydrophobicContact CG1-CG1 3.67Å; V442-I461 WeakPolarHBondContact O-CG1 3.47Å; V442-I467 HydrophobicContact CG2-CD1 3.71Å; V442-I467 HydrophobicContact CG2-CG1 4.35Å; V442-I467 HydrophobicContact CG2-CG2 4.35Å; V442-L474 HydrophobicContact CG2-CD2 4.43Å
443Q97.7Very high94.8Very high25 Ų2522 Ų2212%0.11713%0.125CC..EExtended strand (participates in β ladder)trans-116.7-23.2-179.3-57.1-58.2-38.900112.8H355 C410 L416 L436 Q438 Y441H355-Q443 PolarHBondContact CD2-O 3.11Å; H355-Q443 VanDerWaalsContact CD2-O 3.25Å; H355-Q443 PolarHBondContact NE2-OE1 2.71Å; C410-Q443 HydrophobicContact CB-CB 4.37Å; C410-Q443 WeakPolarHBondContact CB-O 3.32Å; C410-Q443 PolarHBondContact N-O 3.32Å; L416-Q443 HydrophobicContact CD1-CB 3.69Å; L416-Q443 HydrophobicContact CD1-CG 4.08Å; L416-Q443 HydrophobicContact CD2-CB 3.81Å; L416-Q443 HydrophobicContact CD2-CG 3.85Å; L416-Q443 HydrophobicContact CG-CB 4.39Å; L436-Q443 PolarHBondContact O-N 2.94Å; Q438-Q443 HydrophobicContact CB-CG 3.77Å; Y441-Q443 PolarHBondContact O-N 3.37Å; Y441-Q443 PolarHBondContact O-NE2 3.07Å
444G97.1Very high94.6Very high0 Ų022.6 Ų22.60%013%0.128CC..EExtended strand (participates in β ladder)trans177.5168.4178.900000112.3I408 L436I408-G444 CarbonylContact O-C 3.52Å; I408-G444 WeakPolarHBondContact O-CA 3.26Å; L436-G444 PolarHBondContact N-O 2.58Å
445A96.7Very high94.4Very high0 Ų027.8 Ų27.80%015%0.152CC..EExtended strand (participates in β ladder)trans-149.1153.9178.800000113.5I408 F411 K434 I435 L447 V457I408-A445 PolarHBondContact N-O 3.31Å; I408-A445 PolarHBondContact O-N 3.15Å; F411-A445 WeakPolarHBondContact CB-O 3.22Å; K434-A445 CarbonylContact O-C 3.56Å; K434-A445 WeakPolarHBondContact O-CA 3.45Å; K434-A445 VanDerWaalsContact O-CB 3.31Å; K434-A445 WeakPolarHBondContact O-CB 3.43Å; I435-A445 HydrophobicContact CG1-CB 4.23Å; A445-L447 HydrophobicContact CB-CD2 4.05Å; A445-L447 HydrophobicContact CB-CG 4.26Å; A445-V457 HydrophobicContact CB-CG1 3.67Å; A445-V457 HydrophobicContact CB-CG2 4.24Å
446V96.4Very high94.2Very high0 Ų029.6 Ų29.60%016%0.163CC..EExtended strand (participates in β ladder)trans-116.7115.8163.2177.20000106.7V179 A183 I406 L407 F411 K434 I448V179-V446 HydrophobicContact CG1-CG1 3.97Å; A183-V446 HydrophobicContact CB-CG1 4.42Å; I406-V446 WeakPolarHBondContact O-CA 3.35Å; L407-V446 HydrophobicContact CD2-CG1 4.26Å; L407-V446 HydrophobicContact CD2-CG2 4Å; F411-V446 HydrophobicContact CB-CG2 4.04Å; F411-V446 HydrophobicContact CD2-CG2 4.23Å; F411-V446 WeakPolarHBondContact O-CG2 3.4Å; K434-V446 HydrophobicContact CB-CB 4.44Å; K434-V446 PolarHBondContact N-O 2.83Å; K434-V446 PolarHBondContact O-N 2.94Å; V446-I448 HydrophobicContact CG1-CD1 4.02Å; V446-I448 HydrophobicContact CG1-CG1 3.97Å
447L95.3Very high94Very high1 Ų129.5 Ų29.51%0.00516%0.163CC..EExtended strand (participates in β ladder)trans-115.6117.8178.7-47.8175.9000108.1V405 I406 I408 I433 A445 T451 L453 E454V405-L447 CarbonylContact C-O 3.38Å; V405-L447 WeakPolarHBondContact CA-O 3.41Å; I406-L447 HydrophobicContact CB-CB 4.19Å; I406-L447 PolarHBondContact N-O 3Å; I406-L447 PolarHBondContact O-N 2.79Å; I408-L447 HydrophobicContact CD1-CD1 4.06Å; I433-L447 HydrophobicContact CB-CD2 4.47Å; I433-L447 HydrophobicContact CG1-CD2 4.37Å; I433-L447 HydrophobicContact CG2-CD2 3.79Å; A445-L447 HydrophobicContact CB-CD2 4.05Å; A445-L447 HydrophobicContact CB-CG 4.26Å; L447-T451 HydrophobicContact CB-CG2 3.99Å; L447-L453 HydrophobicContact CD1-CB 4.29Å; L447-L453 HydrophobicContact CD2-CB 4.4Å; L447-E454 HydrophobicContact CD1-CG 4.13Å
448I95Very high93.8Very high0 Ų029.5 Ų29.50%016%0.163CC..EExtended strand (participates in β ladder)trans-119.1130.3-179.7-57.8168.4000107.9V179 A183 F186 F187 F403 K404 V405 E431 Y432 V446V179-I448 HydrophobicContact CG1-CD1 4.49Å; A183-I448 HydrophobicContact CB-CD1 3.68Å; F186-I448 HydrophobicContact CD1-CG2 4.06Å; F186-I448 HydrophobicContact CE1-CG2 3.61Å; F186-I448 HydrophobicContact CZ-CG2 4.35Å; F187-I448 HydrophobicContact CE1-CD1 4.39Å; F187-I448 HydrophobicContact CE1-CG2 3.91Å; F187-I448 HydrophobicContact CE2-CD1 3.77Å; F187-I448 HydrophobicContact CZ-CD1 3.52Å; F187-I448 HydrophobicContact CZ-CG1 4.1Å; F187-I448 HydrophobicContact CZ-CG2 3.9Å; F403-I448 HydrophobicContact CB-CG2 3.61Å; F403-I448 HydrophobicContact CD1-CG2 4.41Å; F403-I448 HydrophobicContact CG-CG2 4.09Å; K404-I448 CarbonylContact O-C 3.56Å; K404-I448 VanDerWaalsContact O-CA 3.27Å; K404-I448 WeakPolarHBondContact O-CA 3.49Å; V405-I448 HydrophobicContact CG1-CG1 4.34Å; V405-I448 HydrophobicContact CG2-CG1 4.24Å; V405-I448 HydrophobicContact CG2-CG2 4.41Å; E431-I448 CarbonylContact C-O 3.47Å; E431-I448 WeakPolarHBondContact CA-O 3.2Å; E431-I448 VanDerWaalsContact CB-O 3.23Å; E431-I448 WeakPolarHBondContact CB-O 3.49Å; Y432-I448 HydrophobicContact CD1-CD1 3.87Å; Y432-I448 HydrophobicContact CD1-CG1 4.46Å; Y432-I448 HydrophobicContact CG-CD1 4.2Å; Y432-I448 PolarHBondContact N-O 3.22Å; Y432-I448 PolarHBondContact O-N 3.48Å; V446-I448 HydrophobicContact CG1-CD1 4.02Å; V446-I448 HydrophobicContact CG1-CG1 3.97Å
449G93.2Very high93.6Very high7 Ų731.2 Ų31.27%0.07217%0.173CC..SBendtrans90.9-168.7-17200000112.4K404 T451K404-G449 PolarHBondContact O-N 3.05Å; G449-T451 PolarHBondContact O-N 3.37Å
450E91.2Very high93.5Very high143 Ų14326.6 Ų26.667%0.66815%0.148SC*.SBendtrans-9184.4176.6-62-55.3153.700109.9K404K404-E450 WeakPolarHBondContact CD-OE1 3.34Å; K404-E450 IonicContact NZ-OE2 3.03Å; K404-E450 PolarHBondContact NZ-OE2 3.17Å; K404-E450 VanDerWaalsContact NZ-OE2 3.08Å
451T89.7Confident93.5Very high14 Ų1426.7 Ų26.79%0.08615%0.147CC..  trans-88.1-27.6-169.866.60000113.4E431 I433 L447 G449 L453E431-T451 HydrophobicContact CB-CG2 4.21Å; I433-T451 HydrophobicContact CD1-CG2 3.92Å; I433-T451 HydrophobicContact CG1-CG2 3.49Å; I433-T451 VanDerWaalsContact CG1-CG2 3.49Å; L447-T451 HydrophobicContact CB-CG2 3.99Å; G449-T451 PolarHBondContact O-N 3.37Å; T451-L453 PolarHBondContact O-N 3.05Å; T451-L453 PolarHBondContact OG1-N 2.87Å
452G86.2Confident93.3Very high59 Ų5926.6 Ų26.661%0.60815%0.149SC*.SBendtrans67.712.4-17600000114.4E454G452-E454 WeakPolarHBondContact CA-OE2 3.49Å; G452-E454 PolarHBondContact N-OE2 3.21Å
453L90Very high93.1Very high18 Ų1832 Ų329%0.09418%0.178CC..  trans-103.12.6-177-63.1-178.6000113.3I433 L447 T451 V456 V457 L475 L481I433-L453 HydrophobicContact CD1-CD1 3.8Å; I433-L453 HydrophobicContact CG1-CD1 4.36Å; I433-L453 HydrophobicContact CG2-CD1 3.87Å; L447-L453 HydrophobicContact CD1-CB 4.29Å; L447-L453 HydrophobicContact CD2-CB 4.4Å; T451-L453 PolarHBondContact O-N 3.05Å; T451-L453 PolarHBondContact OG1-N 2.87Å; L453-V456 PolarHBondContact O-N 3.27Å; L453-V457 HydrophobicContact CB-CG2 4.43Å; L453-V457 WeakPolarHBondContact O-CB 3.31Å; L453-V457 VanDerWaalsContact O-CG2 3.29Å; L453-V457 WeakPolarHBondContact O-CG2 3.32Å; L453-V457 PolarHBondContact O-N 2.79Å; L453-L475 HydrophobicContact CD1-CD2 3.9Å; L453-L481 HydrophobicContact CD2-CD1 3.84Å
454E91.2Very high92.9Very high13 Ų1336 Ų366%0.06120%0.197CC..Hα-helixtrans-56.2-58.9-173.2-64.388.4157.300112.3V51 L55 K404 I406 L447 G452 V457 E458V51-E454 HydrophobicContact CG1-CB 4.23Å; V51-E454 HydrophobicContact CG1-CG 3.96Å; L55-E454 HydrophobicContact CD2-CB 3.98Å; L55-E454 HydrophobicContact CD2-CG 4.06Å; K404-E454 IonicContact NZ-OE1 3.44Å; K404-E454 PolarHBondContact NZ-OE1 3.35Å; I406-E454 HydrophobicContact CD1-CB 4.47Å; I406-E454 HydrophobicContact CD1-CG 3.21Å; I406-E454 WeakPolarHBondContact CD1-OE1 3.45Å; L447-E454 HydrophobicContact CD1-CG 4.13Å; G452-E454 WeakPolarHBondContact CA-OE2 3.49Å; G452-E454 PolarHBondContact N-OE2 3.21Å; E454-V457 PolarHBondContact O-N 2.8Å; E454-E458 PolarHBondContact O-N 2.77Å; E454-E458 VanDerWaalsContact O-N 3.1Å
455E90.5Very high92.8Very high110 Ų11037.7 Ų37.751%0.51421%0.207SC..Hα-helixtrans-68-37.8-177.4-177.6167.4-168.500111.7V457 E458 N459E455-V457 PolarHBondContact O-N 2.59Å; E455-E458 PolarHBondContact O-N 3.02Å; E455-N459 WeakPolarHBondContact O-CB 3.34Å; E455-N459 VanDerWaalsContact O-CG 3.24Å; E455-N459 PolarHBondContact O-N 3.03Å; E455-N459 PolarHBondContact O-ND2 2.88Å
456V90.6Very high92.7Very high40 Ų4041.8 Ų41.824%0.24223%0.229CC..Hα-helixtrans-59.4-49.8176.3178.30000110.3L453 E458 N459 L460 L481L453-V456 PolarHBondContact O-N 3.27Å; V456-E458 PolarHBondContact O-N 2.83Å; V456-N459 PolarHBondContact O-N 3.03Å; V456-L460 HydrophobicContact CG1-CD1 3.95Å; V456-L460 HydrophobicContact CG1-CG 4.35Å; V456-L460 VanDerWaalsContact O-CG 3.23Å; V456-L460 WeakPolarHBondContact O-CG 3.48Å; V456-L460 PolarHBondContact O-N 3.07Å; V456-L481 HydrophobicContact CG1-CD1 3.99Å
457V93.5Very high92.5Very high1 Ų141.8 Ų41.81%0.00623%0.229CC..Hα-helixtrans-63.5-43.4179.8170.10000111.5I408 I435 V442 A445 L453 E454 E455 N459 L460 I461I408-V457 HydrophobicContact CB-CG1 4.19Å; I408-V457 HydrophobicContact CD1-CB 3.99Å; I408-V457 HydrophobicContact CD1-CG1 3.81Å; I408-V457 HydrophobicContact CG2-CG1 4.06Å; I435-V457 HydrophobicContact CD1-CG2 3.84Å; I435-V457 HydrophobicContact CG1-CG2 4.26Å; V442-V457 HydrophobicContact CG1-CG1 4.21Å; A445-V457 HydrophobicContact CB-CG1 3.67Å; A445-V457 HydrophobicContact CB-CG2 4.24Å; L453-V457 HydrophobicContact CB-CG2 4.43Å; L453-V457 WeakPolarHBondContact O-CB 3.31Å; L453-V457 VanDerWaalsContact O-CG2 3.29Å; L453-V457 WeakPolarHBondContact O-CG2 3.32Å; L453-V457 PolarHBondContact O-N 2.79Å; E454-V457 PolarHBondContact O-N 2.8Å; E455-V457 PolarHBondContact O-N 2.59Å; V457-N459 VanDerWaalsContact C-N 3.34Å; V457-N459 PolarHBondContact O-N 2.75Å; V457-L460 PolarHBondContact O-N 2.97Å; V457-I461 HydrophobicContact CG1-CD1 3.9Å; V457-I461 WeakPolarHBondContact O-CG1 3.37Å; V457-I461 PolarHBondContact O-N 3.03Å; V457-I461 VanDerWaalsContact O-N 3.15Å
458E93.3Very high92.4Very high0 Ų045.1 Ų45.10%025%0.252CS..Hα-helixtrans-57.9-48.8175.8-73.7-167.6111.900111.3G52 A53 I54 L55 L393 T395 I408 E454 E455 V456 L460 I461 M462G52-E458 WeakPolarHBondContact CA-OE2 3.23Å; A53-E458 PolarHBondContact N-OE2 2.88Å; I54-E458 WeakPolarHBondContact CA-OE1 3.45Å; I54-E458 WeakPolarHBondContact CB-OE1 3.27Å; I54-E458 PolarHBondContact N-OE1 3.02Å; I54-E458 VanDerWaalsContact N-OE1 3.15Å; I54-E458 PolarHBondContact N-OE2 3.25Å; L55-E458 WeakPolarHBondContact CB-OE1 3.5Å; L55-E458 WeakPolarHBondContact CB-OE2 3.18Å; L55-E458 PolarHBondContact N-OE1 2.92Å; L55-E458 PolarHBondContact N-OE2 2.89Å; L393-E458 HydrophobicContact CD2-CB 4.14Å; L393-E458 HydrophobicContact CD2-CG 3.9Å; T395-E458 VanDerWaalsContact CG2-OE1 3.3Å; T395-E458 WeakPolarHBondContact CG2-OE1 3.44Å; I408-E458 HydrophobicContact CD1-CG 4.19Å; I408-E458 HydrophobicContact CG2-CG 4.14Å; E454-E458 PolarHBondContact O-N 2.77Å; E454-E458 VanDerWaalsContact O-N 3.1Å; E455-E458 PolarHBondContact O-N 3.02Å; V456-E458 PolarHBondContact O-N 2.83Å; E458-L460 VanDerWaalsContact C-N 3.35Å; E458-L460 PolarHBondContact O-N 3.04Å; E458-I461 PolarHBondContact O-N 3.43Å; E458-M462 WeakPolarHBondContact O-CB 3.47Å; E458-M462 VanDerWaalsContact O-CG 3.23Å; E458-M462 WeakPolarHBondContact O-CG 3.37Å; E458-M462 PolarHBondContact O-N 3.28Å
459N92.1Very high92.1Very high55 Ų5556.6 Ų56.629%0.29430%0.295SS..Hα-helixtrans-63.6-39.6-179.2-71.8-23.9000111.9E455 V456 V457 I461 N463E455-N459 WeakPolarHBondContact O-CB 3.34Å; E455-N459 VanDerWaalsContact O-CG 3.24Å; E455-N459 PolarHBondContact O-N 3.03Å; E455-N459 PolarHBondContact O-ND2 2.88Å; V456-N459 PolarHBondContact O-N 3.03Å; V457-N459 VanDerWaalsContact C-N 3.34Å; V457-N459 PolarHBondContact O-N 2.75Å; N459-I461 VanDerWaalsContact C-N 3.31Å; N459-I461 PolarHBondContact O-N 2.58Å; N459-N463 WeakPolarHBondContact O-CB 3.22Å; N459-N463 VanDerWaalsContact O-CG 3.28Å; N459-N463 PolarHBondContact O-N 2.7Å; N459-N463 PolarHBondContact O-ND2 3Å
460L94.2Very high91.8Very high4 Ų456.9 Ų56.92%0.02130%0.295CS..Hα-helixtrans-62.1-38.7177.2-70.6174.9000112.6V442 V456 V457 E458 H464 T465 I467 L474 F485V442-L460 HydrophobicContact CB-CB 4.11Å; V442-L460 HydrophobicContact CG2-CB 3.97Å; V442-L460 HydrophobicContact CG2-CD1 3.89Å; V456-L460 HydrophobicContact CG1-CD1 3.95Å; V456-L460 HydrophobicContact CG1-CG 4.35Å; V456-L460 VanDerWaalsContact O-CG 3.23Å; V456-L460 WeakPolarHBondContact O-CG 3.48Å; V456-L460 PolarHBondContact O-N 3.07Å; V457-L460 PolarHBondContact O-N 2.97Å; E458-L460 VanDerWaalsContact C-N 3.35Å; E458-L460 PolarHBondContact O-N 3.04Å; L460-H464 PolarHBondContact O-N 3.08Å; L460-T465 HydrophobicContact CD2-CG2 3.86Å; L460-T465 PolarHBondContact O-N 3.09Å; L460-I467 HydrophobicContact CD1-CG2 4.15Å; L460-I467 HydrophobicContact CD2-CG2 3.79Å; L460-I467 HydrophobicContact CG-CG2 4.5Å; L460-L474 HydrophobicContact CD1-CD1 3.93Å; L460-F485 HydrophobicContact CD1-CZ 4.44Å; L460-F485 HydrophobicContact CD2-CD1 4.15Å; L460-F485 HydrophobicContact CD2-CE1 3.51Å; L460-F485 HydrophobicContact CD2-CE2 4.07Å; L460-F485 HydrophobicContact CD2-CZ 3.47Å; L460-F485 VanDerWaalsContact CD2-CZ 3.47Å
461I95.8Very high91.6Very high8 Ų852.1 Ų52.14%0.04127%0.273CS..Hα-helixtrans-72.4-54.1177-62.8166.5000110H355 L393 I408 V442 V457 E458 N459 N463 H464H355-I461 HydrophobicContact CB-CG2 4.22Å; L393-I461 HydrophobicContact CD1-CB 4.42Å; L393-I461 HydrophobicContact CD1-CD1 4.1Å; L393-I461 HydrophobicContact CD1-CG2 3.81Å; I408-I461 HydrophobicContact CG2-CD1 3.73Å; V442-I461 HydrophobicContact CB-CG1 4.05Å; V442-I461 HydrophobicContact CG1-CD1 4.05Å; V442-I461 HydrophobicContact CG1-CG1 3.67Å; V442-I461 WeakPolarHBondContact O-CG1 3.47Å; V457-I461 HydrophobicContact CG1-CD1 3.9Å; V457-I461 WeakPolarHBondContact O-CG1 3.37Å; V457-I461 PolarHBondContact O-N 3.03Å; V457-I461 VanDerWaalsContact O-N 3.15Å; E458-I461 PolarHBondContact O-N 3.43Å; N459-I461 VanDerWaalsContact C-N 3.31Å; N459-I461 PolarHBondContact O-N 2.58Å; I461-N463 VanDerWaalsContact C-N 3.35Å; I461-N463 PolarHBondContact O-N 2.77Å; I461-H464 PolarHBondContact O-N 2.68Å
462M92.3Very high91.2Very high59 Ų5958.2 Ų58.229%0.29131%0.305SS..Hα-helixtrans-62.9-39.4-174.8-68.2-61.1-61.700112.4I54 E392 L393 E458 H464I54-M462 HydrophobicContact CD1-CE 3.77Å; I54-M462 HydrophobicContact CD1-CG 4.37Å; I54-M462 HydrophobicContact CD1-SD 3.81Å; E392-M462 HydrophobicContact CB-CE 4.23Å; E392-M462 WeakPolarHBondContact OE2-CE 3.23Å; L393-M462 HydrophobicContact CB-SD 3.72Å; L393-M462 HydrophobicContact CD2-CG 4Å; L393-M462 HydrophobicContact CD2-SD 3.98Å; L393-M462 HydrophobicContact CG-SD 4.41Å; E458-M462 WeakPolarHBondContact O-CB 3.47Å; E458-M462 VanDerWaalsContact O-CG 3.23Å; E458-M462 WeakPolarHBondContact O-CG 3.37Å; E458-M462 PolarHBondContact O-N 3.28Å; M462-H464 VanDerWaalsContact C-N 3.26Å; M462-H464 PolarHBondContact O-N 3.35Å
463N93.1Very high91.2Very high115 Ų11558 Ų5862%0.61529%0.289SS*.THydrogen-bonded Turntrans-83.6-2.7178.7-62.3-25.2000112.8N459 I461 T465N459-N463 WeakPolarHBondContact O-CB 3.22Å; N459-N463 VanDerWaalsContact O-CG 3.28Å; N459-N463 PolarHBondContact O-N 2.7Å; N459-N463 PolarHBondContact O-ND2 3Å; I461-N463 VanDerWaalsContact C-N 3.35Å; I461-N463 PolarHBondContact O-N 2.77Å; N463-T465 VanDerWaalsContact C-N 3.33Å; N463-T465 PolarHBondContact O-N 3.17Å
464H93.6Very high91Very high110 Ų11057.3 Ų57.351%0.50929%0.286SS..THydrogen-bonded Turntrans49.553.9-175.3-165.864.7000111.7Y441 L460 I461 M462Y441-H464 AromaticContact CD1-CD2 3.92Å; Y441-H464 AromaticContact CD1-CE1 3.61Å; Y441-H464 AromaticContact CD1-CG 3.89Å; Y441-H464 AromaticContact CD1-ND1 3.7Å; Y441-H464 AromaticContact CD1-NE2 3.78Å; Y441-H464 WeakPolarHBondContact CD1-O 3.02Å; Y441-H464 AromaticContact CD2-CE1 3.85Å; Y441-H464 AromaticContact CE1-CD2 3.57Å; Y441-H464 AromaticContact CE1-CE1 3.85Å; Y441-H464 AromaticContact CE1-CG 3.99Å; Y441-H464 AromaticContact CE1-NE2 3.52Å; Y441-H464 WeakPolarHBondContact CE1-O 3.44Å; Y441-H464 AromaticContact CE2-NE2 3.87Å; Y441-H464 AromaticContact CG-CE1 3.61Å; Y441-H464 AromaticContact CG-ND1 3.97Å; Y441-H464 AromaticContact CZ-NE2 3.57Å; L460-H464 PolarHBondContact O-N 3.08Å; I461-H464 PolarHBondContact O-N 2.68Å; M462-H464 VanDerWaalsContact C-N 3.26Å; M462-H464 PolarHBondContact O-N 3.35Å
465T93.9Very high90.8Very high35 Ų3557.6 Ų57.622%0.21529%0.288CS..  trans-84.7126.6-173.3-57.30000111.1Y441 L460 N463 I467 F485Y441-T465 WeakPolarHBondContact CD1-O 3.4Å; L460-T465 HydrophobicContact CD2-CG2 3.86Å; L460-T465 PolarHBondContact O-N 3.09Å; N463-T465 VanDerWaalsContact C-N 3.33Å; N463-T465 PolarHBondContact O-N 3.17Å; T465-I467 PolarHBondContact O-N 3.11Å; T465-F485 HydrophobicContact CG2-CD1 4.03Å; T465-F485 HydrophobicContact CG2-CE1 3.68Å
466D94.8Very high90.4Very high86 Ų8654.9 Ų54.946%0.4628%0.277SS..BIsolated β-bridgetrans-74.1110.6173.5-178.4-1.4000109.8Y441 S468Y441-D466 HydrophobicContact CD1-CB 4.46Å; Y441-D466 HydrophobicContact CE1-CB 3.77Å; D466-S468 WeakPolarHBondContact OD1-CB 3.47Å; D466-S468 PolarHBondContact OD1-N 2.93Å; D466-S468 PolarHBondContact OD1-OG 3.42Å
467I93.8Very high89.7Confident0 Ų057.7 Ų57.70%030%0.296CS..  trans-948.1-179.761.3156.6000112.9V437 G440 V442 L460 T465 R469 V470 K471 L474 F485V437-I467 HydrophobicContact CG1-CD1 4.05Å; V437-I467 HydrophobicContact CG1-CG1 4.35Å; V437-I467 HydrophobicContact CG2-CD1 3.78Å; G440-I467 WeakPolarHBondContact O-CG1 3.38Å; G440-I467 PolarHBondContact O-N 3.09Å; V442-I467 HydrophobicContact CG2-CD1 3.71Å; V442-I467 HydrophobicContact CG2-CG1 4.35Å; V442-I467 HydrophobicContact CG2-CG2 4.35Å; L460-I467 HydrophobicContact CD1-CG2 4.15Å; L460-I467 HydrophobicContact CD2-CG2 3.79Å; L460-I467 HydrophobicContact CG-CG2 4.5Å; T465-I467 PolarHBondContact O-N 3.11Å; I467-R469 PolarHBondContact O-N 2.55Å; I467-V470 HydrophobicContact CB-CG2 3.92Å; I467-V470 HydrophobicContact CG2-CG2 4.28Å; I467-V470 CarbonylContact O-C 3.4Å; I467-V470 PolarHBondContact O-N 3.25Å; I467-K471 HydrophobicContact CD1-CG 4.35Å; I467-K471 WeakPolarHBondContact O-CA 3.25Å; I467-K471 WeakPolarHBondContact O-CB 3.31Å; I467-K471 PolarHBondContact O-N 3Å; I467-L474 HydrophobicContact CD1-CD2 3.77Å; I467-F485 HydrophobicContact CG2-CZ 4.27Å
468S93Very high88.9Confident70 Ų7063.4 Ų63.449%0.4933%0.331SS..THydrogen-bonded Turntrans-53.9-29.5-174.4-62.50000113.9D466D466-S468 WeakPolarHBondContact OD1-CB 3.47Å; D466-S468 PolarHBondContact OD1-N 2.93Å; D466-S468 PolarHBondContact OD1-OG 3.42Å
469R88.4Confident87.8Confident241 Ų24165.3 Ų65.391%0.90934%0.341SS*.THydrogen-bonded Turntrans-81.8-22179.4-65.4-176-179.7171.83114.5I467I467-R469 PolarHBondContact O-N 2.55Å
470V87.4Confident86.6Confident13 Ų1366.8 Ų66.88%0.07935%0.348CS..THydrogen-bonded Turntrans-120.92.1-172.8-54.40000112.1I467 D472 D473 L474 Y484 F485I467-V470 HydrophobicContact CB-CG2 3.92Å; I467-V470 HydrophobicContact CG2-CG2 4.28Å; I467-V470 CarbonylContact O-C 3.4Å; I467-V470 PolarHBondContact O-N 3.25Å; V470-D472 VanDerWaalsContact C-N 3.29Å; V470-D472 PolarHBondContact O-N 3.43Å; V470-D473 CarbonylContact O-C 3.31Å; V470-D473 WeakPolarHBondContact O-CA 3.32Å; V470-D473 PolarHBondContact O-N 2.84Å; V470-L474 PolarHBondContact O-N 2.83Å; V470-Y484 HydrophobicContact CB-CD1 4.2Å; V470-Y484 HydrophobicContact CB-CE1 4.5Å; V470-Y484 HydrophobicContact CG1-CD1 3.18Å; V470-Y484 HydrophobicContact CG1-CE1 3.66Å; V470-Y484 HydrophobicContact CG1-CG 3.89Å; V470-F485 HydrophobicContact CG2-CZ 3.9Å
471K86.7Confident85.3Confident44 Ų4467.3 Ų67.319%0.19135%0.351CS..THydrogen-bonded Turntrans-52.4-45.3-173-172-179.763.3166.40112.7E421 L423 I467 D473 L474E421-K471 IonicContact OE1-NZ 2.74Å; E421-K471 PolarHBondContact OE1-NZ 2.95Å; E421-K471 IonicContact OE2-NZ 3.26Å; E421-K471 PolarHBondContact OE2-NZ 3.14Å; L423-K471 HydrophobicContact CD1-CG 3.83Å; L423-K471 HydrophobicContact CD2-CD 4.36Å; L423-K471 HydrophobicContact CD2-CG 3.98Å; L423-K471 HydrophobicContact CG-CG 4.47Å; I467-K471 HydrophobicContact CD1-CG 4.35Å; I467-K471 WeakPolarHBondContact O-CA 3.25Å; I467-K471 WeakPolarHBondContact O-CB 3.31Å; I467-K471 PolarHBondContact O-N 3Å; K471-D473 VanDerWaalsContact C-N 3.27Å; K471-D473 PolarHBondContact O-N 2.82Å; K471-L474 PolarHBondContact O-N 2.79Å
472D81.7Confident83.8Confident142 Ų14273.8 Ų73.876%0.75938%0.381SS*.THydrogen-bonded Turntrans-72.5-24.2-178.1-63.7-24.7000112.3V470V470-D472 VanDerWaalsContact C-N 3.29Å; V470-D472 PolarHBondContact O-N 3.43Å
473D86.2Confident82.3Confident53 Ų5377 Ų7728%0.28340%0.399SS..THydrogen-bonded Turntrans-93.7-14.7180-72.2-33.2000112.6V470 K471 L475 N476 I479V470-D473 CarbonylContact O-C 3.31Å; V470-D473 WeakPolarHBondContact O-CA 3.32Å; V470-D473 PolarHBondContact O-N 2.84Å; K471-D473 VanDerWaalsContact C-N 3.27Å; K471-D473 PolarHBondContact O-N 2.82Å; D473-L475 PolarHBondContact O-N 3.03Å; D473-L475 VanDerWaalsContact O-N 3.1Å; D473-N476 VanDerWaalsContact O-CB 3.27Å; D473-N476 WeakPolarHBondContact O-CB 3.32Å; D473-N476 PolarHBondContact O-N 2.99Å; D473-I479 HydrophobicContact CB-CD1 3.49Å; D473-I479 VanDerWaalsContact CB-CD1 3.49Å; D473-I479 WeakPolarHBondContact OD1-CD1 3.4Å
474L85.5Confident80.8Confident4 Ų476.2 Ų76.22%0.02139%0.389CS..THydrogen-bonded Turntrans-56.4-34.9-172.4-173.465.8000113.3L423 I435 V442 L460 I467 V470 K471 L481L423-L474 HydrophobicContact CD1-CB 4.39Å; L423-L474 HydrophobicContact CD1-CD2 3.93Å; I435-L474 HydrophobicContact CD1-CD2 3.68Å; I435-L474 HydrophobicContact CD1-CG 4.12Å; I435-L474 HydrophobicContact CG2-CD2 4.22Å; V442-L474 HydrophobicContact CG2-CD2 4.43Å; L460-L474 HydrophobicContact CD1-CD1 3.93Å; I467-L474 HydrophobicContact CD1-CD2 3.77Å; V470-L474 PolarHBondContact O-N 2.83Å; K471-L474 PolarHBondContact O-N 2.79Å; L474-L481 HydrophobicContact CD1-CD1 3.93Å; L474-L481 HydrophobicContact CD1-CD2 3.93Å; L474-L481 WeakPolarHBondContact O-CD1 3.38Å
475L86.7Confident79.2Confident20 Ų2074.7 Ų74.711%0.10538%0.381CS..THydrogen-bonded Turntrans-1037.6178.4-62.1-171.5000112.9L423 R425 I433 I435 L453 D473 P477L423-L475 VanDerWaalsContact C-CD1 3.46Å; L423-L475 HydrophobicContact CB-CD1 3.67Å; L423-L475 HydrophobicContact CB-CG 4.25Å; R425-L475 HydrophobicContact CB-CB 4.17Å; R425-L475 HydrophobicContact CB-CD1 4.03Å; R425-L475 WeakPolarHBondContact CD-O 3.33Å; R425-L475 PolarHBondContact NH1-O 3Å; I433-L475 HydrophobicContact CG2-CD1 4.22Å; I433-L475 HydrophobicContact CG2-CD2 3.5Å; I433-L475 VanDerWaalsContact CG2-CD2 3.5Å; I435-L475 HydrophobicContact CD1-CD2 3.57Å; I435-L475 HydrophobicContact CG1-CD2 4.16Å; L453-L475 HydrophobicContact CD1-CD2 3.9Å; D473-L475 PolarHBondContact O-N 3.03Å; D473-L475 VanDerWaalsContact O-N 3.1Å; L475-P477 VanDerWaalsContact O-CD 3.25Å; L475-P477 WeakPolarHBondContact O-CD 3.3Å
476N82.9Confident77.2Confident53 Ų5382.9 Ų82.928%0.28342%0.423SS..  trans-75.5112.9178.4-174.5-13.2000109.8D473 T478 I479D473-N476 VanDerWaalsContact O-CB 3.27Å; D473-N476 WeakPolarHBondContact O-CB 3.32Å; D473-N476 PolarHBondContact O-N 2.99Å; N476-T478 VanDerWaalsContact CG-OG1 3.31Å; N476-T478 PolarHBondContact ND2-OG1 2.99Å; N476-T478 PolarHBondContact O-N 3.01Å; N476-T478 VanDerWaalsContact O-N 3.08Å; N476-T478 WeakPolarHBondContact OD1-CB 3.39Å; N476-T478 PolarHBondContact OD1-N 3.46Å; N476-T478 PolarHBondContact OD1-OG1 3.24Å; N476-I479 HydrophobicContact CB-CB 4.24Å; N476-I479 HydrophobicContact CB-CD1 3.88Å; N476-I479 HydrophobicContact CB-CG1 4.07Å; N476-I479 VanDerWaalsContact ND2-CD1 3.34Å; N476-I479 WeakPolarHBondContact ND2-CD1 2.85Å; N476-I479 PolarHBondContact O-N 3.4Å; N476-I479 VanDerWaalsContact O-N 3.12Å
477P75.9Confident76.3Confident99 Ų9982.7 Ų82.764%0.64342%0.421SS*.THydrogen-bonded Turntrans-68.8-9.5-177.330.6-36.5000113.5L475L475-P477 VanDerWaalsContact O-CD 3.25Å; L475-P477 WeakPolarHBondContact O-CD 3.3Å
478T75Confident75.4Confident121 Ų12187.1 Ų87.174%0.74244%0.444SS*.THydrogen-bonded Turntrans-90.3-6.6177.565.30000113.2N476N476-T478 VanDerWaalsContact CG-OG1 3.31Å; N476-T478 PolarHBondContact ND2-OG1 2.99Å; N476-T478 PolarHBondContact O-N 3.01Å; N476-T478 VanDerWaalsContact O-N 3.08Å; N476-T478 WeakPolarHBondContact OD1-CB 3.39Å; N476-T478 PolarHBondContact OD1-N 3.46Å; N476-T478 PolarHBondContact OD1-OG1 3.24Å
479I70.6Confident74.4Confident40 Ų4088 Ų8821%0.20544%0.441CS..SBendtrans-106.2127.8-178.8-67.9179.5000108.2D473 N476 L481 Y484D473-I479 HydrophobicContact CB-CD1 3.49Å; D473-I479 VanDerWaalsContact CB-CD1 3.49Å; D473-I479 WeakPolarHBondContact OD1-CD1 3.4Å; N476-I479 HydrophobicContact CB-CB 4.24Å; N476-I479 HydrophobicContact CB-CD1 3.88Å; N476-I479 HydrophobicContact CB-CG1 4.07Å; N476-I479 VanDerWaalsContact ND2-CD1 3.34Å; N476-I479 WeakPolarHBondContact ND2-CD1 2.85Å; N476-I479 PolarHBondContact O-N 3.4Å; N476-I479 VanDerWaalsContact O-N 3.12Å; I479-L481 PolarHBondContact O-N 2.86Å; I479-Y484 HydrophobicContact CG2-CD2 4.02Å; I479-Y484 HydrophobicContact CG2-CE2 3.34Å
480D68.3Low73.6Confident85 Ų8579 Ų7946%0.45541%0.413SS..  trans-78.4118168.2-158.8-26.9000108.3E482 D483D480-E482 PolarHBondContact O-N 3.28Å; D480-E482 WeakPolarHBondContact OD1-CB 3.32Å; D480-E482 PolarHBondContact OD1-N 3.38Å; D480-D483 WeakPolarHBondContact O-CB 3.32Å; D480-D483 PolarHBondContact O-N 3.27Å
481L66.7Low72.7Confident15 Ų1583.1 Ų83.18%0.07943%0.434CS..SBendtrans-72.4-22.6179.5-66.5171.9000111.5L453 V456 L474 I479 D483 Y484 F485L453-L481 HydrophobicContact CD2-CD1 3.84Å; V456-L481 HydrophobicContact CG1-CD1 3.99Å; L474-L481 HydrophobicContact CD1-CD1 3.93Å; L474-L481 HydrophobicContact CD1-CD2 3.93Å; L474-L481 WeakPolarHBondContact O-CD1 3.38Å; I479-L481 PolarHBondContact O-N 2.86Å; L481-D483 PolarHBondContact O-N 3.3Å; L481-Y484 PolarHBondContact O-N 3.22Å; L481-F485 HydrophobicContact CB-CD2 4.45Å; L481-F485 HydrophobicContact CB-CE2 4.32Å; L481-F485 WeakPolarHBondContact O-CD2 3.43Å
482E62.9Low71.8Confident145 Ų14585.7 Ų85.768%0.67845%0.451SS*.Hα-helixtrans-57.7-36.6175.2-64.3-175.4179.800110.7D480 Y484 F485 D486D480-E482 PolarHBondContact O-N 3.28Å; D480-E482 WeakPolarHBondContact OD1-CB 3.32Å; D480-E482 PolarHBondContact OD1-N 3.38Å; E482-Y484 PolarHBondContact O-N 3.47Å; E482-F485 PolarHBondContact O-N 3.41Å; E482-D486 PolarHBondContact O-N 3.13Å
483D62.3Low71.1Confident125 Ų12581.7 Ų81.767%0.66843%0.428SS*.Hα-helixtrans-61-17.5177.7-73.8-18.9000114D480 L481D480-D483 WeakPolarHBondContact O-CB 3.32Å; D480-D483 PolarHBondContact O-N 3.27Å; L481-D483 PolarHBondContact O-N 3.3Å
484Y59.8Low69.9Low100 Ų10083.9 Ų83.939%0.39244%0.44SS..Hα-helixtrans-103-15.2-176.9-73.2-93.5000114.3V470 I479 L481 E482V470-Y484 HydrophobicContact CB-CD1 4.2Å; V470-Y484 HydrophobicContact CB-CE1 4.5Å; V470-Y484 HydrophobicContact CG1-CD1 3.18Å; V470-Y484 HydrophobicContact CG1-CE1 3.66Å; V470-Y484 HydrophobicContact CG1-CG 3.89Å; I479-Y484 HydrophobicContact CG2-CD2 4.02Å; I479-Y484 HydrophobicContact CG2-CE2 3.34Å; L481-Y484 PolarHBondContact O-N 3.22Å; E482-Y484 PolarHBondContact O-N 3.47Å
485F60.7Low68.6Low77 Ų7790.6 Ų90.634%0.33848%0.475SS..Hα-helixtrans-119.18.8-173-60.5-66.2000114.7L460 T465 I467 V470 L481 E482L460-F485 HydrophobicContact CD1-CZ 4.44Å; L460-F485 HydrophobicContact CD2-CD1 4.15Å; L460-F485 HydrophobicContact CD2-CE1 3.51Å; L460-F485 HydrophobicContact CD2-CE2 4.07Å; L460-F485 HydrophobicContact CD2-CZ 3.47Å; L460-F485 VanDerWaalsContact CD2-CZ 3.47Å; T465-F485 HydrophobicContact CG2-CD1 4.03Å; T465-F485 HydrophobicContact CG2-CE1 3.68Å; I467-F485 HydrophobicContact CG2-CZ 4.27Å; V470-F485 HydrophobicContact CG2-CZ 3.9Å; L481-F485 HydrophobicContact CB-CD2 4.45Å; L481-F485 HydrophobicContact CB-CE2 4.32Å; L481-F485 WeakPolarHBondContact O-CD2 3.43Å; E482-F485 PolarHBondContact O-N 3.41Å
486D51.8Low67Low207 Ų20797 Ų97100%1.10751%0.508SS*.  trans-61.90159.3-87.3-11000112.2E482E482-D486 PolarHBondContact O-N 3.13Å

Retrieved 486 of 486 residues in 98.3 ms (Link to these results)