A0A077ZK88_TRITR Loading...

HSP70 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZK88, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 170 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
1M46.2Very low80.9Confident229 Ų229115 Ų115100%1.12860%0.603SS**  01190-68.8178.2-161.800106.2G3M1-G3 VanDerWaalsContact C-N 3.26Å; M1-G3 WeakPolarHBondContact CB-O 3.11Å; M1-G3 PolarHBondContact O-N 3.1Å
2E47.3Very low82.2Confident143 Ų143111.7 Ų111.767%0.66861%0.605SS**  trans-68.195.6162.6-78.4-176.5144.600107Y112E2-Y112 PolarHBondContact OE2-OH 2.89Å
3G65.8Low83.4Confident55 Ų55107.8 Ų107.857%0.56758%0.581SS**SBendtrans73.5-166.3175.600000115.7M1M1-G3 VanDerWaalsContact C-N 3.26Å; M1-G3 WeakPolarHBondContact CB-O 3.11Å; M1-G3 PolarHBondContact O-N 3.1Å
4K75.1Confident84.3Confident208 Ų208103.4 Ų103.490%0.90457%0.572SS**SBendtrans-88.1-2.7-176.4-64.5-177.6178.5-1790113.6
5Q81.9Confident85.2Confident160 Ų160103.1 Ų103.175%0.74857%0.565SS**SBendtrans-107137.5-173.3-71179.5-0.700111.2
6A90.8Very high86Confident88 Ų88106.9 Ų106.973%0.72757%0.568SS**  trans-70.2139.3171.300000110M163A6-M163 HydrophobicContact CB-CE 4.24Å
7K93.1Very high86.7Confident138 Ų138107.4 Ų107.460%0.658%0.576SS**  trans-125.9133.1178.2-175.2171.9-179.11740110.6Y112K7-Y112 WeakPolarHBondContact CD-OH 3.33Å; K7-Y112 WeakPolarHBondContact CE-OH 3.33Å; K7-Y112 PolarHBondContact NZ-OH 3.11Å
8V96.4Very high87.4Confident92 Ų92102.5 Ų102.556%0.55855%0.551SS**PPolyproline II helixtrans-85.5124170-1770000108.6R16V8-R16 HydrophobicContact CG1-CB 3.81Å; V8-R16 HydrophobicContact CG1-CG 4.15Å; V8-R16 WeakPolarHBondContact CG1-O 3.4Å
9I97.1Very high88Confident47 Ų4798 Ų9824%0.24153%0.528CS..PPolyproline II helixtrans-89.9133.5-175.6-56.6173000109.2T108 A109 Y112I9-T108 HydrophobicContact CB-CG2 4.34Å; I9-T108 HydrophobicContact CG2-CG2 3.71Å; I9-A109 HydrophobicContact CD1-CB 4.2Å; I9-Y112 HydrophobicContact CD1-CD1 3.89Å; I9-Y112 HydrophobicContact CD1-CG 4.13Å; I9-Y112 HydrophobicContact CG1-CD1 4.16Å; I9-Y112 HydrophobicContact CG1-CG 4.17Å; I9-Y112 VanDerWaalsContact CG2-CB 3.5Å; I9-Y112 HydrophobicContact CG2-CD2 3.92Å; I9-Y112 HydrophobicContact CG2-CG 3.71Å
10E97.9Very high88.5Confident96 Ų9697.1 Ų97.145%0.44953%0.529SS..PPolyproline II helixtrans-76.6137.8173.9-72.5168.5-161.900110.6H15 R16 T108E10-H15 WeakPolarHBondContact CA-O 3.48Å; E10-R16 HydrophobicContact CG-CG 3.73Å; E10-R16 IonicContact OE1-CZ 3.4Å; E10-R16 IonicContact OE1-NE 3.54Å; E10-R16 IonicContact OE1-NH2 2.77Å; E10-R16 PolarHBondContact OE1-NH2 2.93Å; E10-T108 WeakPolarHBondContact O-CG2 3.43Å
11N98.1Very high89Confident9 Ų993.4 Ų93.45%0.04851%0.509CS..  trans-72.1174.6172.967.614.5000111.6E13 G14 H15 T17 T18 T108N11-E13 PolarHBondContact ND2-OE2 3.22Å; N11-E13 PolarHBondContact O-N 3.39Å; N11-E13 WeakPolarHBondContact OD1-CA 3.13Å; N11-E13 WeakPolarHBondContact OD1-CB 3.34Å; N11-E13 PolarHBondContact OD1-N 3.12Å; N11-E13 PolarHBondContact OD1-OE2 2.97Å; N11-G14 PolarHBondContact O-N 2.96Å; N11-G14 PolarHBondContact OD1-N 3.5Å; N11-G14 VanDerWaalsContact OD1-N 3.11Å; N11-H15 VanDerWaalsContact CG-O 3.3Å; N11-H15 PolarHBondContact N-O 3.19Å; N11-H15 PolarHBondContact OD1-N 3.08Å; N11-H15 PolarHBondContact OD1-O 2.46Å; N11-T17 PolarHBondContact ND2-O 3.08Å; N11-T18 PolarHBondContact ND2-OG1 2.9Å; N11-T108 HydrophobicContact CB-CG2 4.27Å
12A97Very high91.5Very high75 Ų7582.5 Ų82.562%0.6246%0.455SS*.THydrogen-bonded Turntrans-59.5-17.5178.200000113.9
13E96.9Very high93.9Very high62 Ų6275.7 Ų75.729%0.2942%0.423SS..THydrogen-bonded Turntrans-93.44.8176.5-57.778.4-152.300113.1N11 A34 K104N11-E13 PolarHBondContact ND2-OE2 3.22Å; N11-E13 PolarHBondContact O-N 3.39Å; N11-E13 WeakPolarHBondContact OD1-CA 3.13Å; N11-E13 WeakPolarHBondContact OD1-CB 3.34Å; N11-E13 PolarHBondContact OD1-N 3.12Å; N11-E13 PolarHBondContact OD1-OE2 2.97Å; E13-A34 HydrophobicContact CG-CB 4.3Å; E13-K104 IonicContact OE1-NZ 2.96Å; E13-K104 PolarHBondContact OE1-NZ 2.94Å; E13-K104 IonicContact OE2-NZ 2.61Å; E13-K104 PolarHBondContact OE2-NZ 3.09Å
14G97.1Very high95.5Very high45 Ų4573.7 Ų73.746%0.46440%0.399SS..SBendtrans79.417.917800000114.6N11N11-G14 PolarHBondContact O-N 2.96Å; N11-G14 PolarHBondContact OD1-N 3.5Å; N11-G14 VanDerWaalsContact OD1-N 3.11Å
15H97.9Very high96.5Very high100 Ų10064.8 Ų64.846%0.46336%0.362SS..  trans-108.8140.4-179.6-58.4-46.5000112E10 N11 T17E10-H15 WeakPolarHBondContact CA-O 3.48Å; N11-H15 VanDerWaalsContact CG-O 3.3Å; N11-H15 PolarHBondContact N-O 3.19Å; N11-H15 PolarHBondContact OD1-N 3.08Å; N11-H15 PolarHBondContact OD1-O 2.46Å; H15-T17 VanDerWaalsContact CB-O 3.3Å; H15-T17 WeakPolarHBondContact CB-O 3.31Å; H15-T17 PolarHBondContact O-N 3.29Å
16R97.7Very high97Very high164 Ų16461.9 Ų61.962%0.61937%0.366SS*.SBendtrans-75.5-5.3174.6-71.1-171.5176.3114.918114.4V8 E10V8-R16 HydrophobicContact CG1-CB 3.81Å; V8-R16 HydrophobicContact CG1-CG 4.15Å; V8-R16 WeakPolarHBondContact CG1-O 3.4Å; E10-R16 HydrophobicContact CG-CG 3.73Å; E10-R16 IonicContact OE1-CZ 3.4Å; E10-R16 IonicContact OE1-NE 3.54Å; E10-R16 IonicContact OE1-NH2 2.77Å; E10-R16 PolarHBondContact OE1-NH2 2.93Å
17T98.2Very high97.1Very high114 Ų11464.1 Ų64.170%0.69937%0.365SS*.SBendtrans-136.9151.1171.964.20000109N11 H15N11-T17 PolarHBondContact ND2-O 3.08Å; H15-T17 VanDerWaalsContact CB-O 3.3Å; H15-T17 WeakPolarHBondContact CB-O 3.31Å; H15-T17 PolarHBondContact O-N 3.29Å
18T98.5Very high97.1Very high20 Ų2060 Ų6012%0.12336%0.362CS..  trans-118.3130.8175.8-59.20000109N11 S20 K104 M105N11-T18 PolarHBondContact ND2-OG1 2.9Å; T18-S20 PolarHBondContact O-N 2.74Å; T18-K104 HydrophobicContact CG2-CG 4.28Å; T18-M105 VanDerWaalsContact CB-CE 3.5Å; T18-M105 HydrophobicContact CG2-CE 3.83Å; T18-M105 WeakPolarHBondContact OG1-CE 3.47Å
19P98.5Very high97.1Very high17 Ų1760.9 Ų60.911%0.1136%0.36CS..  trans-55.3129.9173.7-26.435.1000111.7I21 G33P19-I21 HydrophobicContact CB-CB 4.4Å; P19-I21 HydrophobicContact CB-CD1 4.08Å; P19-I21 HydrophobicContact CB-CG1 4.02Å; P19-I21 PolarHBondContact O-N 2.95Å; P19-G33 WeakPolarHBondContact O-CA 3.44Å
20S98.6Very high97.1Very high79 Ų7964.3 Ų64.355%0.55237%0.37SS*.  trans-76.363.4171.9-52.30000110.8T18T18-S20 PolarHBondContact O-N 2.74Å
21I98.6Very high97.1Very high21 Ų2161.1 Ų61.111%0.10836%0.356CS..EExtended strand (participates in β ladder)trans-129.8132.2-177.1-56.5-178000107.9P19 V32 G33 A36 R37 T47 L48P19-I21 HydrophobicContact CB-CB 4.4Å; P19-I21 HydrophobicContact CB-CD1 4.08Å; P19-I21 HydrophobicContact CB-CG1 4.02Å; P19-I21 PolarHBondContact O-N 2.95Å; I21-V32 WeakPolarHBondContact O-CA 3.5Å; I21-G33 PolarHBondContact O-N 3.14Å; I21-A36 HydrophobicContact CB-CB 4.32Å; I21-A36 HydrophobicContact CG2-CB 3.84Å; I21-R37 HydrophobicContact CD1-CB 3.94Å; I21-R37 HydrophobicContact CD1-CG 4.02Å; I21-T47 HydrophobicContact CG2-CG2 3.56Å; I21-L48 VanDerWaalsContact CA-O 3.32Å; I21-L48 WeakPolarHBondContact CA-O 3.41Å
22V98.7Very high97.1Very high0 Ų061.7 Ų61.70%036%0.36CS..EExtended strand (participates in β ladder)trans-123.4135.8175.6-179.30000107.8F24 R30 L31 V32 L48 I97 F100 V101V22-F24 HydrophobicContact CG1-CE2 4.19Å; V22-F24 HydrophobicContact CG1-CZ 4.23Å; V22-R30 HydrophobicContact CG1-CG 3.99Å; V22-L31 CarbonylContact C-O 3.54Å; V22-L31 VanDerWaalsContact CA-O 3.31Å; V22-L31 WeakPolarHBondContact CA-O 3.39Å; V22-V32 HydrophobicContact CG2-CG2 4.35Å; V22-L48 PolarHBondContact N-O 3.35Å; V22-L48 PolarHBondContact O-N 3.46Å; V22-I97 HydrophobicContact CB-CG2 4.16Å; V22-I97 HydrophobicContact CG2-CG2 3.8Å; V22-F100 HydrophobicContact CG1-CB 4.49Å; V22-F100 HydrophobicContact CG1-CD2 4.01Å; V22-F100 HydrophobicContact CG2-CB 4.04Å; V22-V101 HydrophobicContact CG2-CG2 3.93Å
23A98.7Very high97.2Very high0 Ų058.1 Ų58.10%033%0.33CS..EExtended strand (participates in β ladder)trans-128.4148.8173.700000111R30 L31 A36 N46 T47A23-R30 WeakPolarHBondContact O-CA 3.46Å; A23-L31 HydrophobicContact CB-CB 4.33Å; A23-L31 PolarHBondContact N-O 3.17Å; A23-L31 PolarHBondContact O-N 3.14Å; A23-A36 HydrophobicContact CB-CB 3.86Å; A23-N46 VanDerWaalsContact CA-O 3.3Å; A23-N46 WeakPolarHBondContact CA-O 3.31Å; A23-T47 HydrophobicContact CB-CG2 4.22Å
24F98.2Very high97.3Very high12 Ų1256 Ų565%0.05332%0.323CS..EExtended strand (participates in β ladder)trans-113.7118.1170.4-61.4-81.8000108.9V22 E29 R30 N43 N46 L48 C87 H88 Y92 I97 F100V22-F24 HydrophobicContact CG1-CE2 4.19Å; V22-F24 HydrophobicContact CG1-CZ 4.23Å; F24-E29 WeakPolarHBondContact CA-O 3.37Å; F24-R30 HydrophobicContact CD1-CB 4.13Å; F24-R30 HydrophobicContact CD1-CG 4.27Å; F24-R30 HydrophobicContact CE1-CB 3.99Å; F24-R30 HydrophobicContact CE1-CG 3.81Å; F24-R30 HydrophobicContact CZ-CG 4.39Å; F24-N43 PolarHBondContact O-ND2 3.46Å; F24-N46 PolarHBondContact N-O 3.06Å; F24-N46 WeakPolarHBondContact O-CB 3.36Å; F24-L48 HydrophobicContact CD2-CD1 4.49Å; F24-L48 HydrophobicContact CE2-CD1 3.95Å; F24-C87 HydrophobicContact CB-CB 4.47Å; F24-C87 HydrophobicContact CD2-CB 3.68Å; F24-C87 HydrophobicContact CE2-CB 4.34Å; F24-C87 HydrophobicContact CG-CB 4.39Å; F24-H88 PolarHBondContact O-NE2 3.03Å; F24-Y92 HydrophobicContact CD2-CE2 4.26Å; F24-Y92 HydrophobicContact CE1-CE1 4.33Å; F24-Y92 HydrophobicContact CE1-CE2 4.3Å; F24-Y92 AromaticContact CE1-CZ 3.83Å; F24-Y92 HydrophobicContact CE2-CD2 4.01Å; F24-Y92 AromaticContact CE2-CE2 3.66Å; F24-Y92 HydrophobicContact CE2-CE2 3.66Å; F24-Y92 AromaticContact CE2-CZ 4Å; F24-Y92 HydrophobicContact CZ-CD1 4.36Å; F24-Y92 HydrophobicContact CZ-CD2 4.19Å; F24-Y92 AromaticContact CZ-CE1 3.88Å; F24-Y92 HydrophobicContact CZ-CE1 3.88Å; F24-Y92 AromaticContact CZ-CE2 3.68Å; F24-Y92 HydrophobicContact CZ-CE2 3.68Å; F24-Y92 AromaticContact CZ-CZ 3.5Å; F24-Y92 VanDerWaalsContact CZ-CZ 3.5Å; F24-I97 HydrophobicContact CE2-CD1 4.4Å; F24-F100 HydrophobicContact CZ-CD2 4.39Å; F24-F100 AromaticContact CZ-CE2 3.85Å; F24-F100 HydrophobicContact CZ-CE2 3.85Å
25T96.5Very high97.3Very high22 Ų2255.7 Ų55.714%0.13531%0.313CS..  trans-75.7166.9177580000110.3D27 G28 E29 L31 H88T25-D27 VanDerWaalsContact C-N 3.28Å; T25-D27 WeakPolarHBondContact CB-OD1 3.36Å; T25-D27 PolarHBondContact O-N 2.98Å; T25-D27 PolarHBondContact OG1-OD1 2.84Å; T25-G28 PolarHBondContact O-N 3.01Å; T25-G28 VanDerWaalsContact O-N 3.08Å; T25-E29 HydrophobicContact CG2-CB 4.27Å; T25-E29 PolarHBondContact N-O 3.25Å; T25-E29 WeakPolarHBondContact OG1-CA 3.48Å; T25-E29 WeakPolarHBondContact OG1-CB 3.38Å; T25-E29 PolarHBondContact OG1-N 3.29Å; T25-E29 PolarHBondContact OG1-O 2.94Å; T25-E29 VanDerWaalsContact OG1-O 3.12Å; T25-L31 HydrophobicContact CG2-CD1 3.71Å; T25-L31 HydrophobicContact CG2-CG 4.03Å; T25-H88 PolarHBondContact O-NE2 2.99Å
26A92.9Very high97.3Very high99 Ų9951 Ų5182%0.81829%0.291SS*.THydrogen-bonded Turntrans-67-27.5-177.900000113.5G28A26-G28 PolarHBondContact O-N 3.49Å
27D93.4Very high97.3Very high134 Ų13450.2 Ų50.272%0.71729%0.289SS*.THydrogen-bonded Turntrans-82.21173.461.1-18.6000113.2T25T25-D27 VanDerWaalsContact C-N 3.28Å; T25-D27 WeakPolarHBondContact CB-OD1 3.36Å; T25-D27 PolarHBondContact O-N 2.98Å; T25-D27 PolarHBondContact OG1-OD1 2.84Å
28G91.6Very high97.3Very high53 Ų5354.3 Ų54.355%0.54629%0.291SS..  trans87.67.7174.700000114.9T25 A26T25-G28 PolarHBondContact O-N 3.01Å; T25-G28 VanDerWaalsContact O-N 3.08Å; A26-G28 PolarHBondContact O-N 3.49Å
29E96.3Very high97.2Very high109 Ų10954.9 Ų54.951%0.50929%0.292SS..  trans-65.5141170.5-162.3-169.9-179.800110.6F24 T25 L31F24-E29 WeakPolarHBondContact CA-O 3.37Å; T25-E29 HydrophobicContact CG2-CB 4.27Å; T25-E29 PolarHBondContact N-O 3.25Å; T25-E29 WeakPolarHBondContact OG1-CA 3.48Å; T25-E29 WeakPolarHBondContact OG1-CB 3.38Å; T25-E29 PolarHBondContact OG1-N 3.29Å; T25-E29 PolarHBondContact OG1-O 2.94Å; T25-E29 VanDerWaalsContact OG1-O 3.12Å; E29-L31 HydrophobicContact CG-CD2 4.31Å
30R97.6Very high97.2Very high120 Ų12055.5 Ų55.545%0.45330%0.299SS..EExtended strand (participates in β ladder)trans-103.3114.5173.8-179.2-177.463.8-136.2-3.7109.8V22 A23 F24 V32V22-R30 HydrophobicContact CG1-CG 3.99Å; A23-R30 WeakPolarHBondContact O-CA 3.46Å; F24-R30 HydrophobicContact CD1-CB 4.13Å; F24-R30 HydrophobicContact CD1-CG 4.27Å; F24-R30 HydrophobicContact CE1-CB 3.99Å; F24-R30 HydrophobicContact CE1-CG 3.81Å; F24-R30 HydrophobicContact CZ-CG 4.39Å; R30-V32 HydrophobicContact CG-CG2 4.4Å
31L98.2Very high97.1Very high29 Ų2958.3 Ų58.315%0.15231%0.312CS..EExtended strand (participates in β ladder)trans-97.4142.9174.2-56.1177.5000110.4V22 A23 T25 E29 P35 A36 Q39V22-L31 CarbonylContact C-O 3.54Å; V22-L31 VanDerWaalsContact CA-O 3.31Å; V22-L31 WeakPolarHBondContact CA-O 3.39Å; A23-L31 HydrophobicContact CB-CB 4.33Å; A23-L31 PolarHBondContact N-O 3.17Å; A23-L31 PolarHBondContact O-N 3.14Å; T25-L31 HydrophobicContact CG2-CD1 3.71Å; T25-L31 HydrophobicContact CG2-CG 4.03Å; E29-L31 HydrophobicContact CG-CD2 4.31Å; L31-P35 HydrophobicContact CB-CB 4.38Å; L31-P35 HydrophobicContact CD2-CB 4.35Å; L31-A36 HydrophobicContact CB-CB 3.97Å; L31-Q39 HydrophobicContact CD1-CG 3.9Å
32V98.6Very high97.1Very high20 Ų2063.5 Ų63.512%0.12135%0.345CS..EExtended strand (participates in β ladder)trans-134.9138.3176.8-175.30000109.8I21 V22 R30 P35 F100 V101 K104I21-V32 WeakPolarHBondContact O-CA 3.5Å; V22-V32 HydrophobicContact CG2-CG2 4.35Å; R30-V32 HydrophobicContact CG-CG2 4.4Å; V32-P35 WeakPolarHBondContact O-CD 3.45Å; V32-F100 HydrophobicContact CG2-CB 4.13Å; V32-V101 HydrophobicContact CG1-CG2 4.35Å; V32-K104 HydrophobicContact CB-CB 4.36Å; V32-K104 HydrophobicContact CG1-CB 3.83Å; V32-K104 HydrophobicContact CG1-CG 4.15Å
33G98.5Very high97Very high0 Ų064.8 Ų64.80%035%0.352CS..SBendtrans85.4-137.217400000114P19 I21 A36 R37P19-G33 WeakPolarHBondContact O-CA 3.44Å; I21-G33 PolarHBondContact O-N 3.14Å; G33-A36 PolarHBondContact O-N 3.18Å; G33-R37 PolarHBondContact O-N 2.89Å
34A98Very high97Very high17 Ų1766.6 Ų66.614%0.1437%0.367CS..Hα-helixtrans-60.3-40.5-17800000113.6E13 A36 R37 R38E13-A34 HydrophobicContact CG-CB 4.3Å; A34-A36 PolarHBondContact O-N 2.83Å; A34-R37 PolarHBondContact O-N 2.82Å; A34-R38 PolarHBondContact O-N 3.14Å
35P97.8Very high96.9Very high40 Ų4070.2 Ų70.226%0.2639%0.39SS..Hα-helixtrans-56.7-46.1172.4-26.935.6000113.2L31 V32 R37 R38L31-P35 HydrophobicContact CB-CB 4.38Å; L31-P35 HydrophobicContact CD2-CB 4.35Å; V32-P35 WeakPolarHBondContact O-CD 3.45Å; P35-R37 PolarHBondContact O-N 3.17Å; P35-R38 PolarHBondContact O-N 2.68Å
36A98.5Very high97Very high0 Ų070 Ų700%039%0.388CS..Hα-helixtrans-64.1-41177.500000112I21 A23 L31 G33 A34 R38 Q39I21-A36 HydrophobicContact CB-CB 4.32Å; I21-A36 HydrophobicContact CG2-CB 3.84Å; A23-A36 HydrophobicContact CB-CB 3.86Å; L31-A36 HydrophobicContact CB-CB 3.97Å; G33-A36 PolarHBondContact O-N 3.18Å; A34-A36 PolarHBondContact O-N 2.83Å; A36-R38 PolarHBondContact O-N 2.9Å; A36-Q39 PolarHBondContact O-NE2 2.84Å
37R97.9Very high97.3Very high149 Ų14965.4 Ų65.456%0.56235%0.35SS*.Hα-helixtrans-61.2-42176.2-175.8175.6-84-178.5-5.7112.3I21 G33 A34 P35 Q39 A40I21-R37 HydrophobicContact CD1-CB 3.94Å; I21-R37 HydrophobicContact CD1-CG 4.02Å; G33-R37 PolarHBondContact O-N 2.89Å; A34-R37 PolarHBondContact O-N 2.82Å; P35-R37 PolarHBondContact O-N 3.17Å; R37-Q39 VanDerWaalsContact C-N 3.3Å; R37-Q39 PolarHBondContact O-N 2.94Å; R37-A40 VanDerWaalsContact O-CB 3.29Å; R37-A40 WeakPolarHBondContact O-CB 3.37Å; R37-A40 PolarHBondContact O-N 2.73Å
38R97.6Very high97.5Very high200 Ų20059 Ų5976%0.75532%0.315SS*.Hα-helixtrans-61.7-37.4-173.6-169.8-178-62.9136.1-0.2112.8A34 P35 A36A34-R38 PolarHBondContact O-N 3.14Å; P35-R38 PolarHBondContact O-N 2.68Å; A36-R38 PolarHBondContact O-N 2.9Å
39Q97.5Very high97.8Very high32 Ų3260.2 Ų60.215%0.1530%0.304CS..THydrogen-bonded Turntrans-92.32.6-1786277.572.800114.2L31 A36 R37 V41 T42 N43 T47L31-Q39 HydrophobicContact CD1-CG 3.9Å; A36-Q39 PolarHBondContact O-NE2 2.84Å; R37-Q39 VanDerWaalsContact C-N 3.3Å; R37-Q39 PolarHBondContact O-N 2.94Å; Q39-V41 PolarHBondContact O-N 2.98Å; Q39-V41 VanDerWaalsContact O-N 3.14Å; Q39-T42 PolarHBondContact O-N 2.8Å; Q39-T42 VanDerWaalsContact O-N 3.14Å; Q39-T42 PolarHBondContact O-OG1 3.45Å; Q39-N43 PolarHBondContact O-N 2.88Å; Q39-N43 VanDerWaalsContact O-N 3.14Å; Q39-N43 PolarHBondContact OE1-ND2 2.75Å; Q39-T47 PolarHBondContact NE2-OG1 2.8Å
40A97.5Very high97.9Very high29 Ų2957.2 Ų57.224%0.2430%0.298CS..THydrogen-bonded Turntrans-59.5-31.3-173.200000113.4R37 A44 T47R37-A40 VanDerWaalsContact O-CB 3.29Å; R37-A40 WeakPolarHBondContact O-CB 3.37Å; R37-A40 PolarHBondContact O-N 2.73Å; A40-A44 VanDerWaalsContact O-CA 3.23Å; A40-A44 WeakPolarHBondContact O-CA 3.28Å; A40-A44 PolarHBondContact O-N 3.46Å; A40-T47 HydrophobicContact CB-CG2 3.8Å
41V97Very high97.8Very high138 Ų13852 Ų5284%0.83628%0.28SS*.THydrogen-bonded Turntrans-68.9-37-179.3177.50000111.8Q39Q39-V41 PolarHBondContact O-N 2.98Å; Q39-V41 VanDerWaalsContact O-N 3.14Å
42T97.2Very high97.8Very high130 Ų13055.1 Ų55.180%0.79829%0.292SS*.THydrogen-bonded Turntrans-92.9-11-177.351.80000113.4Q39Q39-T42 PolarHBondContact O-N 2.8Å; Q39-T42 VanDerWaalsContact O-N 3.14Å; Q39-T42 PolarHBondContact O-OG1 3.45Å
43N97.7Very high97.7Very high27 Ų2760.8 Ų60.814%0.14431%0.311CS..  trans-139.647.5-177.8-174.124.7000111.6F24 Q39 V45 N46 T47F24-N43 PolarHBondContact O-ND2 3.46Å; Q39-N43 PolarHBondContact O-N 2.88Å; Q39-N43 VanDerWaalsContact O-N 3.14Å; Q39-N43 PolarHBondContact OE1-ND2 2.75Å; N43-V45 VanDerWaalsContact C-N 3.28Å; N43-V45 PolarHBondContact O-N 3.26Å; N43-N46 PolarHBondContact O-N 3.48Å; N43-N46 WeakPolarHBondContact OD1-CB 3.39Å; N43-N46 PolarHBondContact OD1-ND2 3.28Å; N43-T47 WeakPolarHBondContact O-CB 3.42Å; N43-T47 PolarHBondContact O-N 2.78Å; N43-T47 PolarHBondContact O-OG1 3.23Å
44A97.5Very high97.7Very high39 Ų3960.8 Ų60.832%0.32231%0.311SS..G310 helixtrans-60.6-34.7-171.300000113.6A40 N46 T47 S72A40-A44 VanDerWaalsContact O-CA 3.23Å; A40-A44 WeakPolarHBondContact O-CA 3.28Å; A40-A44 PolarHBondContact O-N 3.46Å; A44-N46 PolarHBondContact O-N 3.32Å; A44-T47 PolarHBondContact O-N 3.24Å; A44-S72 WeakPolarHBondContact O-CB 3.34Å; A44-S72 PolarHBondContact O-OG 3.16Å
45V97.4Very high97.6Very high88 Ų8860.4 Ų60.453%0.53331%0.306SS..G310 helixtrans-74-23.9-176.5-59.90000113.7N43 Y73N43-V45 VanDerWaalsContact C-N 3.28Å; N43-V45 PolarHBondContact O-N 3.26Å; V45-Y73 WeakPolarHBondContact O-CB 3.32Å
46N98.1Very high97.6Very high17 Ų1759.2 Ų59.29%0.09130%0.302CS..G310 helixtrans-111.218.1176.8-50.7-69.4000112.6A23 F24 N43 A44 C87 H88A23-N46 VanDerWaalsContact CA-O 3.3Å; A23-N46 WeakPolarHBondContact CA-O 3.31Å; F24-N46 PolarHBondContact N-O 3.06Å; F24-N46 WeakPolarHBondContact O-CB 3.36Å; N43-N46 PolarHBondContact O-N 3.48Å; N43-N46 WeakPolarHBondContact OD1-CB 3.39Å; N43-N46 PolarHBondContact OD1-ND2 3.28Å; A44-N46 PolarHBondContact O-N 3.32Å; N46-C87 HydrophobicContact CB-CB 4.26Å; N46-H88 VanDerWaalsContact CG-CE1 3.49Å; N46-H88 VanDerWaalsContact CG-NE2 3.29Å; N46-H88 PolarHBondContact ND2-CE1 2.98Å; N46-H88 PolarHBondContact ND2-NE2 3.03Å; N46-H88 PolarHBondContact OD1-N 2.94Å
47T98.5Very high97.5Very high2 Ų261.8 Ų61.81%0.01231%0.312CS..EExtended strand (participates in β ladder)trans-111.6110174.8-56.50000109.8I21 A23 Q39 A40 N43 A44 Y49 Y73I21-T47 HydrophobicContact CG2-CG2 3.56Å; A23-T47 HydrophobicContact CB-CG2 4.22Å; Q39-T47 PolarHBondContact NE2-OG1 2.8Å; A40-T47 HydrophobicContact CB-CG2 3.8Å; N43-T47 WeakPolarHBondContact O-CB 3.42Å; N43-T47 PolarHBondContact O-N 2.78Å; N43-T47 PolarHBondContact O-OG1 3.23Å; A44-T47 PolarHBondContact O-N 3.24Å; T47-Y49 WeakPolarHBondContact O-CD1 3.3Å; T47-Y73 WeakPolarHBondContact O-CD1 3.49Å
48L98.5Very high97.5Very high0 Ų059.8 Ų59.80%030%0.304CS..EExtended strand (participates in β ladder)trans-95.5122-174.1-57.3175000110.2I21 V22 F24 T51 Y73 V85 C87 I97I21-L48 VanDerWaalsContact CA-O 3.32Å; I21-L48 WeakPolarHBondContact CA-O 3.41Å; V22-L48 PolarHBondContact N-O 3.35Å; V22-L48 PolarHBondContact O-N 3.46Å; F24-L48 HydrophobicContact CD2-CD1 4.49Å; F24-L48 HydrophobicContact CE2-CD1 3.95Å; L48-T51 HydrophobicContact CB-CG2 3.98Å; L48-Y73 HydrophobicContact CD2-CD1 3.97Å; L48-Y73 HydrophobicContact CD2-CD2 3.62Å; L48-Y73 HydrophobicContact CD2-CE2 4.23Å; L48-Y73 HydrophobicContact CD2-CG 3.46Å; L48-Y73 VanDerWaalsContact CD2-CG 3.46Å; L48-V85 HydrophobicContact CD1-CG2 3.75Å; L48-V85 HydrophobicContact CD2-CB 4.02Å; L48-V85 HydrophobicContact CD2-CG1 4.4Å; L48-V85 HydrophobicContact CD2-CG2 4Å; L48-C87 VanDerWaalsContact CD2-SG 3.57Å; L48-I97 HydrophobicContact CB-CG2 4.35Å; L48-I97 HydrophobicContact CD1-CD1 3.31Å; L48-I97 HydrophobicContact CD1-CG1 3.8Å; L48-I97 HydrophobicContact CD1-CG2 4.4Å
49Y98.4Very high97.6Very high79 Ų7952 Ų5231%0.3128%0.276SS..EExtended strand (participates in β ladder)trans-137.9159.1177.359.5-89000110.1T47 T51 V71 S72 Y73T47-Y49 WeakPolarHBondContact O-CD1 3.3Å; Y49-T51 PolarHBondContact O-N 3.47Å; Y49-V71 HydrophobicContact CE2-CG1 4.43Å; Y49-S72 WeakPolarHBondContact CE1-OG 3.45Å; Y49-S72 PolarHBondContact OH-N 3Å; Y49-Y73 HydrophobicContact CD1-CD1 4.2Å; Y49-Y73 HydrophobicContact CD1-CE1 4.02Å; Y49-Y73 HydrophobicContact CE1-CD1 4.02Å; Y49-Y73 HydrophobicContact CE1-CE1 4.03Å; Y49-Y73 HydrophobicContact CG-CE1 4.29Å; Y49-Y73 VanDerWaalsContact O-CE1 3.24Å; Y49-Y73 WeakPolarHBondContact O-CE1 3.34Å; Y49-Y73 PolarHBondContact O-OH 2.73Å
50A97.1Very high97.6Very high46 Ų4655 Ų5538%0.3829%0.293SS..SBendtrans55.121-178.900000114.6K52 R53A50-K52 PolarHBondContact O-N 2.97Å; A50-K52 VanDerWaalsContact O-N 3.11Å; A50-R53 HydrophobicContact CB-CG 4.46Å; A50-R53 VanDerWaalsContact O-CB 3.27Å; A50-R53 WeakPolarHBondContact O-CB 3.48Å; A50-R53 WeakPolarHBondContact O-CG 3.49Å; A50-R53 PolarHBondContact O-N 2.71Å
51T97.2Very high97.6Very high11 Ų1156 Ų567%0.06729%0.294CS..G310 helixtrans-64-18.6-179.354.30000113.3L48 Y49 R53 L54 I55 I97L48-T51 HydrophobicContact CB-CG2 3.98Å; Y49-T51 PolarHBondContact O-N 3.47Å; T51-R53 PolarHBondContact O-N 2.75Å; T51-R53 VanDerWaalsContact O-N 3.16Å; T51-L54 WeakPolarHBondContact O-CB 3.5Å; T51-L54 PolarHBondContact O-N 2.66Å; T51-I55 PolarHBondContact O-N 3.25Å; T51-I97 HydrophobicContact CG2-CB 4.44Å; T51-I97 HydrophobicContact CG2-CG2 3.91Å; T51-I97 WeakPolarHBondContact OG1-CG2 3.31Å
52K97.1Very high97.6Very high93 Ų9352.7 Ų52.740%0.40428%0.277SS..G310 helixtrans-58.5-21.2167.8-169.8173.4178.4178.90112.7A50 L54 I55 F128 E153A50-K52 PolarHBondContact O-N 2.97Å; A50-K52 VanDerWaalsContact O-N 3.11Å; K52-L54 VanDerWaalsContact C-N 3.29Å; K52-I55 HydrophobicContact CG-CG2 4.41Å; K52-I55 VanDerWaalsContact O-CG2 3.26Å; K52-I55 WeakPolarHBondContact O-CG2 3.29Å; K52-F128 HydrophobicContact CG-CZ 4.2Å; K52-E153 IonicContact NZ-OE1 2.85Å; K52-E153 PolarHBondContact NZ-OE1 2.73Å
53R97.2Very high97.5Very high139 Ų13950.6 Ų50.653%0.52526%0.258SS..G310 helixtrans-70.8-25.4172.1-65.7173.164.4130.8-1.3112.7A50 T51 R57 D67A50-R53 HydrophobicContact CB-CG 4.46Å; A50-R53 VanDerWaalsContact O-CB 3.27Å; A50-R53 WeakPolarHBondContact O-CB 3.48Å; A50-R53 WeakPolarHBondContact O-CG 3.49Å; A50-R53 PolarHBondContact O-N 2.71Å; T51-R53 PolarHBondContact O-N 2.75Å; T51-R53 VanDerWaalsContact O-N 3.16Å; R53-R57 WeakPolarHBondContact O-CD 3.32Å; R53-R57 PolarHBondContact O-NE 2.7Å; R53-D67 IonicContact CZ-OD1 2.67Å; R53-D67 VanDerWaalsContact CZ-OD1 3.29Å; R53-D67 IonicContact CZ-OD2 3.52Å; R53-D67 IonicContact NE-OD1 3.29Å; R53-D67 PolarHBondContact NE-OD1 3.27Å; R53-D67 IonicContact NE-OD2 3.57Å; R53-D67 PolarHBondContact NE-OD2 2.82Å; R53-D67 IonicContact NH2-OD1 2.62Å; R53-D67 PolarHBondContact NH2-OD1 3.17Å; R53-D67 IonicContact NH2-OD2 3.39Å
54L97.8Very high97.5Very high0 Ų049.3 Ų49.30%025%0.251CS..THydrogen-bonded Turntrans-94.9-20.1-177.4-50.7179.4000112.9T51 K52 G56 R57 V64 D67 Y73 I75 V85 P94T51-L54 WeakPolarHBondContact O-CB 3.5Å; T51-L54 PolarHBondContact O-N 2.66Å; K52-L54 VanDerWaalsContact C-N 3.29Å; L54-G56 PolarHBondContact O-N 2.93Å; L54-R57 WeakPolarHBondContact O-CB 3.23Å; L54-R57 PolarHBondContact O-N 3.4Å; L54-V64 HydrophobicContact CD2-CG1 4.31Å; L54-V64 HydrophobicContact CD2-CG2 4.13Å; L54-D67 HydrophobicContact CD2-CB 4.44Å; L54-Y73 HydrophobicContact CD1-CE2 4.15Å; L54-I75 HydrophobicContact CD1-CD1 3.82Å; L54-I75 HydrophobicContact CD1-CG1 3.96Å; L54-I75 HydrophobicContact CD2-CD1 3.79Å; L54-I75 HydrophobicContact CG-CD1 4.45Å; L54-V85 HydrophobicContact CD1-CG1 3.76Å; L54-P94 HydrophobicContact CB-CB 4.29Å; L54-P94 HydrophobicContact CB-CG 3.77Å
55I97.2Very high97.6Very high9 Ų950.5 Ų50.55%0.04625%0.25CS..THydrogen-bonded Turntrans-58.1129.2-175.3-156.9166.2000111T51 K52 R57 P94 F128 Q132 A135T51-I55 PolarHBondContact O-N 3.25Å; K52-I55 HydrophobicContact CG-CG2 4.41Å; K52-I55 VanDerWaalsContact O-CG2 3.26Å; K52-I55 WeakPolarHBondContact O-CG2 3.29Å; I55-R57 PolarHBondContact O-N 3.34Å; I55-P94 HydrophobicContact CB-CB 3.99Å; I55-P94 HydrophobicContact CG1-CB 4.17Å; I55-F128 HydrophobicContact CG2-CE2 3.82Å; I55-F128 HydrophobicContact CG2-CZ 3.93Å; I55-Q132 WeakPolarHBondContact O-CG 3.37Å; I55-A135 HydrophobicContact CD1-CB 4.35Å; I55-A135 HydrophobicContact CG1-CB 3.66Å
56G96.4Very high97.6Very high16 Ų1652.5 Ų52.517%0.16525%0.252CS..THydrogen-bonded Turntrans6612.5-178.500000116L54 S131L54-G56 PolarHBondContact O-N 2.93Å; G56-S131 WeakPolarHBondContact CA-OG 3.45Å; G56-S131 PolarHBondContact O-OG 2.86Å
57R97.8Very high97.5Very high54 Ų5452 Ų5220%0.20425%0.249CC..  trans-100.9154.9178.9-67-164.9-175.2-98.31.2113.1R53 L54 I55 D61 V64 A83R53-R57 WeakPolarHBondContact O-CD 3.32Å; R53-R57 PolarHBondContact O-NE 2.7Å; L54-R57 WeakPolarHBondContact O-CB 3.23Å; L54-R57 PolarHBondContact O-N 3.4Å; I55-R57 PolarHBondContact O-N 3.34Å; R57-D61 VanDerWaalsContact CB-OD2 3.31Å; R57-D61 WeakPolarHBondContact CB-OD2 3.25Å; R57-V64 HydrophobicContact CB-CG2 3.73Å; R57-V64 HydrophobicContact CG-CG2 4.42Å; R57-A83 PolarHBondContact O-N 2.9Å
58R97.9Very high97.4Very high107 Ų10754.4 Ų54.440%0.40426%0.264SS..BIsolated β-bridgetrans-85150174-55.3-64.8-69.2178.6-7.4109.7D60 D61 V64 N80 D82R58-D60 PolarHBondContact O-N 2.85Å; R58-D61 PolarHBondContact N-OD2 3.36Å; R58-D61 WeakPolarHBondContact O-CB 3.38Å; R58-D61 PolarHBondContact O-N 3.21Å; R58-D61 VanDerWaalsContact O-N 3.15Å; R58-V64 WeakPolarHBondContact O-CG2 3.48Å; R58-N80 PolarHBondContact NH1-O 2.72Å; R58-N80 PolarHBondContact NH2-O 3.05Å; R58-D82 WeakPolarHBondContact CD-OD1 3.47Å; R58-D82 IonicContact CZ-OD1 3.87Å; R58-D82 IonicContact NE-OD1 2.84Å; R58-D82 IonicContact NH1-OD1 2.74Å; R58-D82 PolarHBondContact NH1-OD1 3.09Å
59F98.5Very high97.3Very high36 Ų3663 Ų6316%0.15830%0.301CS..THydrogen-bonded Turntrans-57.9-36.2177.2-178.8-101.1000111.9D61 V64 Q65 I75 I76 R77 G81F59-D61 VanDerWaalsContact C-N 3.3Å; F59-D61 PolarHBondContact O-N 3.47Å; F59-V64 WeakPolarHBondContact O-CG1 3.34Å; F59-Q65 PolarHBondContact O-NE2 3.31Å; F59-I75 HydrophobicContact CD2-CG2 4.15Å; F59-I75 HydrophobicContact CE2-CG2 4.14Å; F59-I76 WeakPolarHBondContact CD2-O 3.39Å; F59-I76 VanDerWaalsContact CE2-C 3.47Å; F59-R77 HydrophobicContact CB-CB 3.88Å; F59-R77 HydrophobicContact CB-CG 3.9Å; F59-R77 HydrophobicContact CD1-CB 3.72Å; F59-R77 HydrophobicContact CD1-CG 4.22Å; F59-R77 HydrophobicContact CD2-CB 4.05Å; F59-R77 VanDerWaalsContact CD2-N 3.32Å; F59-R77 HydrophobicContact CE1-CB 4.23Å; F59-R77 HydrophobicContact CG-CB 3.59Å; F59-R77 HydrophobicContact CG-CG 4.13Å; F59-G81 PolarHBondContact N-O 3.02Å
60D97.9Very high97.2Very high95 Ų9565.4 Ų65.451%0.50832%0.318SS..THydrogen-bonded Turntrans-80.2-4.5-178.1-65.6-39.7000115.1R58 S62 R77R58-D60 PolarHBondContact O-N 2.85Å; D60-S62 PolarHBondContact O-N 3.11Å; D60-R77 IonicContact OD1-CZ 3.59Å; D60-R77 IonicContact OD1-NH1 2.7Å; D60-R77 IonicContact OD1-NH2 3.45Å; D60-R77 PolarHBondContact OD1-NH2 3.22Å; D60-R77 IonicContact OD2-CZ 2.66Å; D60-R77 VanDerWaalsContact OD2-CZ 3.24Å; D60-R77 IonicContact OD2-NH1 2.95Å; D60-R77 PolarHBondContact OD2-NH1 3.3Å; D60-R77 IonicContact OD2-NH2 3.24Å; D60-R77 PolarHBondContact OD2-NH2 3.22Å
61D97.2Very high97.2Very high50 Ų5064.3 Ų64.327%0.26731%0.306SS..  trans-59136.6177.9-70.4-15000109.8R57 R58 F59 E63 V64 Q65R57-D61 VanDerWaalsContact CB-OD2 3.31Å; R57-D61 WeakPolarHBondContact CB-OD2 3.25Å; R58-D61 PolarHBondContact N-OD2 3.36Å; R58-D61 WeakPolarHBondContact O-CB 3.38Å; R58-D61 PolarHBondContact O-N 3.21Å; R58-D61 VanDerWaalsContact O-N 3.15Å; F59-D61 VanDerWaalsContact C-N 3.3Å; F59-D61 PolarHBondContact O-N 3.47Å; D61-E63 PolarHBondContact O-N 2.94Å; D61-E63 VanDerWaalsContact O-N 3.09Å; D61-V64 HydrophobicContact CB-CB 4.31Å; D61-V64 HydrophobicContact CB-CG2 4.04Å; D61-V64 WeakPolarHBondContact O-CB 3.14Å; D61-V64 PolarHBondContact O-N 2.96Å; D61-Q65 PolarHBondContact O-N 2.7Å
62S97.4Very high97.3Very high68 Ų6866 Ų6648%0.47632%0.318SS..Hα-helixtrans-56.9-33.9-175790000112.6D60 K66D60-S62 PolarHBondContact O-N 3.11Å; S62-K66 VanDerWaalsContact O-CG 3.29Å; S62-K66 WeakPolarHBondContact O-CG 3.25Å; S62-K66 PolarHBondContact O-N 2.98Å
63E95.3Very high97.3Very high86 Ų8662 Ų6240%0.40230%0.301SS..Hα-helixtrans-69.8-40177.8-65.887.9153.500111.5D61 K66 D67D61-E63 PolarHBondContact O-N 2.94Å; D61-E63 VanDerWaalsContact O-N 3.09Å; E63-K66 PolarHBondContact O-N 2.77Å; E63-D67 PolarHBondContact O-N 3.49Å
64V97.9Very high97.3Very high0 Ų060.7 Ų60.70%030%0.299CS..Hα-helixtrans-67.9-43175.5174.60000110L54 R57 R58 F59 D61 K66 D67 T68 I75 A83L54-V64 HydrophobicContact CD2-CG1 4.31Å; L54-V64 HydrophobicContact CD2-CG2 4.13Å; R57-V64 HydrophobicContact CB-CG2 3.73Å; R57-V64 HydrophobicContact CG-CG2 4.42Å; R58-V64 WeakPolarHBondContact O-CG2 3.48Å; F59-V64 WeakPolarHBondContact O-CG1 3.34Å; D61-V64 HydrophobicContact CB-CB 4.31Å; D61-V64 HydrophobicContact CB-CG2 4.04Å; D61-V64 WeakPolarHBondContact O-CB 3.14Å; D61-V64 PolarHBondContact O-N 2.96Å; V64-K66 VanDerWaalsContact C-N 3.27Å; V64-K66 PolarHBondContact O-N 2.61Å; V64-D67 PolarHBondContact O-N 3.24Å; V64-D67 VanDerWaalsContact O-N 3.08Å; V64-T68 PolarHBondContact O-N 3.42Å; V64-T68 PolarHBondContact O-OG1 2.86Å; V64-I75 HydrophobicContact CG1-CG2 3.95Å; V64-A83 HydrophobicContact CG1-CB 3.74Å; V64-A83 HydrophobicContact CG2-CB 4.01Å
65Q98.2Very high97.4Very high65 Ų6561.2 Ų61.230%0.30430%0.302SS..Hα-helixtrans-62.7-33176.9-67.9-59.7-47.700113.1F59 D61F59-Q65 PolarHBondContact O-NE2 3.31Å; D61-Q65 PolarHBondContact O-N 2.7Å
66K97.7Very high97.4Very high129 Ų12962.2 Ų62.256%0.56131%0.307SS*.Hα-helixtrans-67.1-47.3170-72.8168.1-173.2172.40111S62 E63 V64 T68 K69 I70S62-K66 VanDerWaalsContact O-CG 3.29Å; S62-K66 WeakPolarHBondContact O-CG 3.25Å; S62-K66 PolarHBondContact O-N 2.98Å; E63-K66 PolarHBondContact O-N 2.77Å; V64-K66 VanDerWaalsContact C-N 3.27Å; V64-K66 PolarHBondContact O-N 2.61Å; K66-T68 VanDerWaalsContact C-N 3.33Å; K66-T68 PolarHBondContact O-N 3.38Å; K66-K69 PolarHBondContact O-N 3.34Å; K66-K69 VanDerWaalsContact O-N 3.11Å; K66-I70 WeakPolarHBondContact O-CG1 3.37Å
67D97Very high97.5Very high8 Ų867 Ų674%0.04332%0.32CS..Hα-helixtrans-61.6-39.6-178.9-74.4-4.7000111.7R53 L54 E63 V64 K69 I70 V71 I75R53-D67 IonicContact CZ-OD1 2.67Å; R53-D67 VanDerWaalsContact CZ-OD1 3.29Å; R53-D67 IonicContact CZ-OD2 3.52Å; R53-D67 IonicContact NE-OD1 3.29Å; R53-D67 PolarHBondContact NE-OD1 3.27Å; R53-D67 IonicContact NE-OD2 3.57Å; R53-D67 PolarHBondContact NE-OD2 2.82Å; R53-D67 IonicContact NH2-OD1 2.62Å; R53-D67 PolarHBondContact NH2-OD1 3.17Å; R53-D67 IonicContact NH2-OD2 3.39Å; L54-D67 HydrophobicContact CD2-CB 4.44Å; E63-D67 PolarHBondContact O-N 3.49Å; V64-D67 PolarHBondContact O-N 3.24Å; V64-D67 VanDerWaalsContact O-N 3.08Å; D67-K69 PolarHBondContact O-N 3.16Å; D67-I70 PolarHBondContact O-N 3.09Å; D67-V71 WeakPolarHBondContact O-CG2 3.36Å; D67-V71 PolarHBondContact O-N 3.43Å; D67-I75 HydrophobicContact CB-CD1 4.18Å
68T96.8Very high97.5Very high51 Ų5164.9 Ų64.931%0.31331%0.314SS..THydrogen-bonded Turntrans-54.7-26.5175.2-58.10000113.5V64 K66V64-T68 PolarHBondContact O-N 3.42Å; V64-T68 PolarHBondContact O-OG1 2.86Å; K66-T68 VanDerWaalsContact C-N 3.33Å; K66-T68 PolarHBondContact O-N 3.38Å
69K96.3Very high97.4Very high181 Ų18166.3 Ų66.379%0.78734%0.34SS*.THydrogen-bonded Turntrans-87.7-14.1178.2-61.4176.4-176.3-179.10113.6K66 D67K66-K69 PolarHBondContact O-N 3.34Å; K66-K69 VanDerWaalsContact O-N 3.11Å; D67-K69 PolarHBondContact O-N 3.16Å
70I96.1Very high97.3Very high129 Ų12968.4 Ų68.466%0.66235%0.353SS*.THydrogen-bonded Turntrans-111.4-38.2-169.3-62.4169.1000111.3K66 D67K66-I70 WeakPolarHBondContact O-CG1 3.37Å; D67-I70 PolarHBondContact O-N 3.09Å
71V97.5Very high97.3Very high23 Ų2364.1 Ų64.114%0.13933%0.332CS..  trans-76.6152.4-177.5-580000111.7Y49 D67 Y73 I75Y49-V71 HydrophobicContact CE2-CG1 4.43Å; D67-V71 WeakPolarHBondContact O-CG2 3.36Å; D67-V71 PolarHBondContact O-N 3.43Å; V71-Y73 HydrophobicContact CB-CD1 4.05Å; V71-Y73 HydrophobicContact CB-CE1 3.73Å; V71-Y73 HydrophobicContact CB-CE2 4.28Å; V71-Y73 HydrophobicContact CB-CG 4.46Å; V71-Y73 HydrophobicContact CG1-CE1 4Å; V71-Y73 HydrophobicContact CG2-CD1 4.32Å; V71-Y73 HydrophobicContact CG2-CD2 3.99Å; V71-Y73 HydrophobicContact CG2-CE1 4.16Å; V71-Y73 HydrophobicContact CG2-CE2 3.81Å; V71-Y73 HydrophobicContact CG2-CG 4.25Å; V71-Y73 WeakPolarHBondContact CG2-O 3.23Å; V71-I75 HydrophobicContact CG2-CD1 3.79Å; V71-I75 HydrophobicContact CG2-CG1 4.07Å
72S97.6Very high97.3Very high46 Ų4663.6 Ų63.632%0.32233%0.329SS..SBendtrans-81.1-19.2178.658.40000114.4A44 Y49A44-S72 WeakPolarHBondContact O-CB 3.34Å; A44-S72 PolarHBondContact O-OG 3.16Å; Y49-S72 WeakPolarHBondContact CE1-OG 3.45Å; Y49-S72 PolarHBondContact OH-N 3Å
73Y98Very high97.3Very high10 Ų1060.4 Ų60.44%0.03931%0.307CS..SBendtrans-96161.5-178.458-98.5000111.8V45 T47 L48 Y49 L54 V71 I75 V85V45-Y73 WeakPolarHBondContact O-CB 3.32Å; T47-Y73 WeakPolarHBondContact O-CD1 3.49Å; L48-Y73 HydrophobicContact CD2-CD1 3.97Å; L48-Y73 HydrophobicContact CD2-CD2 3.62Å; L48-Y73 HydrophobicContact CD2-CE2 4.23Å; L48-Y73 HydrophobicContact CD2-CG 3.46Å; L48-Y73 VanDerWaalsContact CD2-CG 3.46Å; Y49-Y73 HydrophobicContact CD1-CD1 4.2Å; Y49-Y73 HydrophobicContact CD1-CE1 4.02Å; Y49-Y73 HydrophobicContact CE1-CD1 4.02Å; Y49-Y73 HydrophobicContact CE1-CE1 4.03Å; Y49-Y73 HydrophobicContact CG-CE1 4.29Å; Y49-Y73 VanDerWaalsContact O-CE1 3.24Å; Y49-Y73 WeakPolarHBondContact O-CE1 3.34Å; Y49-Y73 PolarHBondContact O-OH 2.73Å; L54-Y73 HydrophobicContact CD1-CE2 4.15Å; V71-Y73 HydrophobicContact CB-CD1 4.05Å; V71-Y73 HydrophobicContact CB-CE1 3.73Å; V71-Y73 HydrophobicContact CB-CE2 4.28Å; V71-Y73 HydrophobicContact CB-CG 4.46Å; V71-Y73 HydrophobicContact CG1-CE1 4Å; V71-Y73 HydrophobicContact CG2-CD1 4.32Å; V71-Y73 HydrophobicContact CG2-CD2 3.99Å; V71-Y73 HydrophobicContact CG2-CE1 4.16Å; V71-Y73 HydrophobicContact CG2-CE2 3.81Å; V71-Y73 HydrophobicContact CG2-CG 4.25Å; V71-Y73 WeakPolarHBondContact CG2-O 3.23Å; Y73-I75 HydrophobicContact CD2-CG1 4.12Å; Y73-I75 HydrophobicContact CE2-CD1 4.21Å; Y73-I75 HydrophobicContact CE2-CG1 3.73Å; Y73-I75 PolarHBondContact O-N 2.85Å; Y73-V85 HydrophobicContact CD2-CB 4.41Å; Y73-V85 HydrophobicContact CD2-CG1 3.91Å; Y73-V85 HydrophobicContact CE2-CG1 3.66Å
74K98.1Very high97.5Very high112 Ų11260 Ų6049%0.48730%0.301SS..EExtended strand (participates in β ladder)trans-83.3117.9-176.9-168.6-177.6176.8-162.80111I76 V85 E86K74-I76 HydrophobicContact CD-CG2 3.97Å; K74-I76 HydrophobicContact CG-CG2 3.78Å; K74-V85 WeakPolarHBondContact O-CA 3.37Å; K74-E86 HydrophobicContact CB-CB 4.35Å; K74-E86 HydrophobicContact CD-CB 4.16Å; K74-E86 IonicContact NZ-OE1 3.63Å; K74-E86 PolarHBondContact NZ-OE1 2.85Å; K74-E86 IonicContact NZ-OE2 3.39Å; K74-E86 PolarHBondContact NZ-OE2 3.39Å; K74-E86 PolarHBondContact O-N 3.33Å
75I98.5Very high97.5Very high10 Ų1060 Ų605%0.05130%0.301CS..EExtended strand (participates in β ladder)trans-91.6133.2166.3-58.4174.9000108.1L54 F59 V64 D67 V71 Y73 A83 W84 V85L54-I75 HydrophobicContact CD1-CD1 3.82Å; L54-I75 HydrophobicContact CD1-CG1 3.96Å; L54-I75 HydrophobicContact CD2-CD1 3.79Å; L54-I75 HydrophobicContact CG-CD1 4.45Å; F59-I75 HydrophobicContact CD2-CG2 4.15Å; F59-I75 HydrophobicContact CE2-CG2 4.14Å; V64-I75 HydrophobicContact CG1-CG2 3.95Å; D67-I75 HydrophobicContact CB-CD1 4.18Å; V71-I75 HydrophobicContact CG2-CD1 3.79Å; V71-I75 HydrophobicContact CG2-CG1 4.07Å; Y73-I75 HydrophobicContact CD2-CG1 4.12Å; Y73-I75 HydrophobicContact CE2-CD1 4.21Å; Y73-I75 HydrophobicContact CE2-CG1 3.73Å; Y73-I75 PolarHBondContact O-N 2.85Å; I75-A83 HydrophobicContact CG2-CB 4.41Å; I75-W84 CarbonylContact C-O 3.59Å; I75-W84 WeakPolarHBondContact CA-O 3.39Å; I75-V85 HydrophobicContact CG1-CG1 4.45Å
76I98.4Very high97.5Very high30 Ų3059.2 Ų59.215%0.15430%0.298CS..EExtended strand (participates in β ladder)trans-129.8160.1-178.772.6165.6000112.1F59 K74 W84 E86 V91F59-I76 WeakPolarHBondContact CD2-O 3.39Å; F59-I76 VanDerWaalsContact CE2-C 3.47Å; K74-I76 HydrophobicContact CD-CG2 3.97Å; K74-I76 HydrophobicContact CG-CG2 3.78Å; I76-W84 HydrophobicContact CG1-CB 4.19Å; I76-W84 PolarHBondContact N-O 3.08Å; I76-W84 PolarHBondContact O-N 3.16Å; I76-E86 HydrophobicContact CD1-CB 4.48Å; I76-E86 HydrophobicContact CG2-CB 4.14Å; I76-V91 HydrophobicContact CD1-CB 4.24Å; I76-V91 HydrophobicContact CD1-CG1 3.39Å; I76-V91 HydrophobicContact CD1-CG2 3.72Å; I76-V91 HydrophobicContact CG1-CG1 3.97Å
77R98.5Very high97.4Very high118 Ų11853.1 Ų53.145%0.44527%0.271SS..EExtended strand (participates in β ladder)trans-80.8119.2169.1-172.6-166.1-68-82.52.9109.6F59 D60F59-R77 HydrophobicContact CB-CB 3.88Å; F59-R77 HydrophobicContact CB-CG 3.9Å; F59-R77 HydrophobicContact CD1-CB 3.72Å; F59-R77 HydrophobicContact CD1-CG 4.22Å; F59-R77 HydrophobicContact CD2-CB 4.05Å; F59-R77 VanDerWaalsContact CD2-N 3.32Å; F59-R77 HydrophobicContact CE1-CB 4.23Å; F59-R77 HydrophobicContact CG-CB 3.59Å; F59-R77 HydrophobicContact CG-CG 4.13Å; D60-R77 IonicContact OD1-CZ 3.59Å; D60-R77 IonicContact OD1-NH1 2.7Å; D60-R77 IonicContact OD1-NH2 3.45Å; D60-R77 PolarHBondContact OD1-NH2 3.22Å; D60-R77 IonicContact OD2-CZ 2.66Å; D60-R77 VanDerWaalsContact OD2-CZ 3.24Å; D60-R77 IonicContact OD2-NH1 2.95Å; D60-R77 PolarHBondContact OD2-NH1 3.3Å; D60-R77 IonicContact OD2-NH2 3.24Å; D60-R77 PolarHBondContact OD2-NH2 3.22Å
78A97.7Very high97.3Very high9 Ų957.1 Ų57.17%0.07429%0.29CS..  trans-70.2164.6168.600000111.6N80 G81 D82 W84A78-N80 WeakPolarHBondContact CB-OD1 3.49Å; A78-N80 PolarHBondContact O-N 3.36Å; A78-G81 WeakPolarHBondContact O-CA 3.39Å; A78-G81 PolarHBondContact O-N 3.4Å; A78-D82 HydrophobicContact CB-CB 4.43Å; A78-D82 PolarHBondContact N-O 3.48Å; A78-W84 HydrophobicContact CB-CB 4.25Å; A78-W84 HydrophobicContact CB-CD2 3.65Å; A78-W84 HydrophobicContact CB-CE3 4.28Å; A78-W84 HydrophobicContact CB-CG 3.62Å; A78-W84 HydrophobicContact CB-CZ2 4.42Å
79S95.7Very high97.1Very high137 Ų13757.6 Ų57.696%0.95831%0.305SS*.THydrogen-bonded Turntrans-58-31.9179.554.10000113.5G81S79-G81 VanDerWaalsContact C-N 3.29Å
80N95.2Very high97.1Very high80 Ų8055.2 Ų55.243%0.42829%0.294SS..THydrogen-bonded Turntrans-81.2-6.5175.471.9-10.5000113.3R58 A78 D82R58-N80 PolarHBondContact NH1-O 2.72Å; R58-N80 PolarHBondContact NH2-O 3.05Å; A78-N80 WeakPolarHBondContact CB-OD1 3.49Å; A78-N80 PolarHBondContact O-N 3.36Å; N80-D82 PolarHBondContact ND2-OD2 2.88Å; N80-D82 WeakPolarHBondContact OD1-CB 3.37Å; N80-D82 PolarHBondContact OD1-N 3.11Å; N80-D82 PolarHBondContact OD1-OD2 3.41Å
81G97.4Very high97.2Very high5 Ų551.9 Ų51.95%0.05228%0.28CS..SBendtrans92.92.2-178.200000116F59 A78 S79F59-G81 PolarHBondContact N-O 3.02Å; A78-G81 WeakPolarHBondContact O-CA 3.39Å; A78-G81 PolarHBondContact O-N 3.4Å; S79-G81 VanDerWaalsContact C-N 3.29Å
82D97.7Very high97.2Very high39 Ų3952.3 Ų52.321%0.20928%0.279CS..BIsolated β-bridgetrans-72.4157.6176.8-67.4-15.1000112.5R58 A78 N80 W84R58-D82 WeakPolarHBondContact CD-OD1 3.47Å; R58-D82 IonicContact CZ-OD1 3.87Å; R58-D82 IonicContact NE-OD1 2.84Å; R58-D82 IonicContact NH1-OD1 2.74Å; R58-D82 PolarHBondContact NH1-OD1 3.09Å; A78-D82 HydrophobicContact CB-CB 4.43Å; A78-D82 PolarHBondContact N-O 3.48Å; N80-D82 PolarHBondContact ND2-OD2 2.88Å; N80-D82 WeakPolarHBondContact OD1-CB 3.37Å; N80-D82 PolarHBondContact OD1-N 3.11Å; N80-D82 PolarHBondContact OD1-OD2 3.41Å; D82-W84 PolarHBondContact O-N 2.94Å
83A98.4Very high97.2Very high1 Ų150.8 Ų50.81%0.00827%0.269CS..EExtended strand (participates in β ladder)trans-79106.9174.200000110.6R57 V64 I75 P94R57-A83 PolarHBondContact O-N 2.9Å; V64-A83 HydrophobicContact CG1-CB 3.74Å; V64-A83 HydrophobicContact CG2-CB 4.01Å; I75-A83 HydrophobicContact CG2-CB 4.41Å; A83-P94 VanDerWaalsContact O-CD 3.25Å; A83-P94 WeakPolarHBondContact O-CD 3.24Å; A83-P94 WeakPolarHBondContact O-CG 3.32Å
84W98.5Very high97.2Very high76 Ų7650.7 Ų50.729%0.28827%0.269SS..EExtended strand (participates in β ladder)trans-112.3172.6176.8-76.530000110.5I75 I76 A78 D82 V91 Y92I75-W84 CarbonylContact C-O 3.59Å; I75-W84 WeakPolarHBondContact CA-O 3.39Å; I76-W84 HydrophobicContact CG1-CB 4.19Å; I76-W84 PolarHBondContact N-O 3.08Å; I76-W84 PolarHBondContact O-N 3.16Å; A78-W84 HydrophobicContact CB-CB 4.25Å; A78-W84 HydrophobicContact CB-CD2 3.65Å; A78-W84 HydrophobicContact CB-CE3 4.28Å; A78-W84 HydrophobicContact CB-CG 3.62Å; A78-W84 HydrophobicContact CB-CZ2 4.42Å; D82-W84 PolarHBondContact O-N 2.94Å; W84-V91 HydrophobicContact CB-CG1 3.93Å; W84-V91 HydrophobicContact CD2-CG1 4.41Å; W84-V91 HydrophobicContact CE3-CB 4.38Å; W84-V91 HydrophobicContact CE3-CG1 3.6Å; W84-Y92 WeakPolarHBondContact CB-O 3.49Å
85V98.4Very high97.3Very high0 Ų046 Ų460%025%0.25CS..EExtended strand (participates in β ladder)trans-122.6150.2178.6-61.40000111L48 L54 Y73 K74 I75 V91 Y92 I97L48-V85 HydrophobicContact CD1-CG2 3.75Å; L48-V85 HydrophobicContact CD2-CB 4.02Å; L48-V85 HydrophobicContact CD2-CG1 4.4Å; L48-V85 HydrophobicContact CD2-CG2 4Å; L54-V85 HydrophobicContact CD1-CG1 3.76Å; Y73-V85 HydrophobicContact CD2-CB 4.41Å; Y73-V85 HydrophobicContact CD2-CG1 3.91Å; Y73-V85 HydrophobicContact CE2-CG1 3.66Å; K74-V85 WeakPolarHBondContact O-CA 3.37Å; I75-V85 HydrophobicContact CG1-CG1 4.45Å; V85-V91 CarbonylContact O-C 3.56Å; V85-V91 WeakPolarHBondContact O-CA 3.46Å; V85-V91 WeakPolarHBondContact O-CG1 3.48Å; V85-Y92 PolarHBondContact N-O 3Å; V85-Y92 PolarHBondContact O-N 2.99Å; V85-I97 HydrophobicContact CG2-CD1 4.28Å; V85-I97 HydrophobicContact CG2-CG1 3.95Å
86E97.6Very high97.2Very high49 Ų4948.5 Ų48.523%0.22926%0.262CS..EExtended strand (participates in β ladder)trans-120.7131.6179.3-172.6-171.3119.800110.4K74 I76 K90K74-E86 HydrophobicContact CB-CB 4.35Å; K74-E86 HydrophobicContact CD-CB 4.16Å; K74-E86 IonicContact NZ-OE1 3.63Å; K74-E86 PolarHBondContact NZ-OE1 2.85Å; K74-E86 IonicContact NZ-OE2 3.39Å; K74-E86 PolarHBondContact NZ-OE2 3.39Å; K74-E86 PolarHBondContact O-N 3.33Å; I76-E86 HydrophobicContact CD1-CB 4.48Å; I76-E86 HydrophobicContact CG2-CB 4.14Å; E86-K90 CarbonylContact C-O 3.58Å; E86-K90 VanDerWaalsContact CA-O 3.31Å; E86-K90 WeakPolarHBondContact CA-O 3.21Å
87C95.8Very high97.3Very high2 Ų247.1 Ų47.11%0.01426%0.255CS..EExtended strand (participates in β ladder)trans-136.8129.1173.4-64.90000109.1F24 N46 L48 G89 K90 Y92F24-C87 HydrophobicContact CB-CB 4.47Å; F24-C87 HydrophobicContact CD2-CB 3.68Å; F24-C87 HydrophobicContact CE2-CB 4.34Å; F24-C87 HydrophobicContact CG-CB 4.39Å; N46-C87 HydrophobicContact CB-CB 4.26Å; L48-C87 VanDerWaalsContact CD2-SG 3.57Å; C87-G89 PolarHBondContact O-N 3.26Å; C87-K90 PolarHBondContact N-O 3.27Å; C87-K90 WeakPolarHBondContact O-CB 3.48Å; C87-K90 PolarHBondContact O-N 3.43Å; C87-Y92 HydrophobicContact CB-CE2 4.37Å
88H95Very high97.3Very high92 Ų9242.4 Ų42.443%0.42624%0.243SC..THydrogen-bonded Turntrans47.642-176.3-60.3-67.2000113.6F24 T25 N46 K90F24-H88 PolarHBondContact O-NE2 3.03Å; T25-H88 PolarHBondContact O-NE2 2.99Å; N46-H88 VanDerWaalsContact CG-CE1 3.49Å; N46-H88 VanDerWaalsContact CG-NE2 3.29Å; N46-H88 PolarHBondContact ND2-CE1 2.98Å; N46-H88 PolarHBondContact ND2-NE2 3.03Å; N46-H88 PolarHBondContact OD1-N 2.94Å; H88-K90 PolarHBondContact O-N 2.81Å; H88-K90 VanDerWaalsContact O-N 3.1Å
89G93.8Very high97.3Very high61 Ų6142 Ų4263%0.62924%0.239SC*.THydrogen-bonded Turntrans70.8-1.8-178.300000115.5C87C87-G89 PolarHBondContact O-N 3.26Å
90K96Very high97.4Very high130 Ų13036.7 Ų36.757%0.56520%0.199SC*.EExtended strand (participates in β ladder)trans-93137.8173.2-65.3-179.3-179.6175.60109.9E86 C87 H88 Y92E86-K90 CarbonylContact C-O 3.58Å; E86-K90 VanDerWaalsContact CA-O 3.31Å; E86-K90 WeakPolarHBondContact CA-O 3.21Å; C87-K90 PolarHBondContact N-O 3.27Å; C87-K90 WeakPolarHBondContact O-CB 3.48Å; C87-K90 PolarHBondContact O-N 3.43Å; H88-K90 PolarHBondContact O-N 2.81Å; H88-K90 VanDerWaalsContact O-N 3.1Å; K90-Y92 HydrophobicContact CB-CE2 3.75Å
91V97.3Very high97.6Very high60 Ų6033.8 Ų33.836%0.36418%0.184SC..EExtended strand (participates in β ladder)trans-101.8136.3-179.7-162.60000110.2I76 W84 V85I76-V91 HydrophobicContact CD1-CB 4.24Å; I76-V91 HydrophobicContact CD1-CG1 3.39Å; I76-V91 HydrophobicContact CD1-CG2 3.72Å; I76-V91 HydrophobicContact CG1-CG1 3.97Å; W84-V91 HydrophobicContact CB-CG1 3.93Å; W84-V91 HydrophobicContact CD2-CG1 4.41Å; W84-V91 HydrophobicContact CE3-CB 4.38Å; W84-V91 HydrophobicContact CE3-CG1 3.6Å; V85-V91 CarbonylContact O-C 3.56Å; V85-V91 WeakPolarHBondContact O-CA 3.46Å; V85-V91 WeakPolarHBondContact O-CG1 3.48Å
92Y98Very high97.7Very high32 Ų3235.1 Ų35.113%0.12519%0.19CC..EExtended strand (participates in β ladder)trans-128139177.1-57.5-84.5000111F24 W84 V85 C87 K90 Q96 I97 F100F24-Y92 HydrophobicContact CD2-CE2 4.26Å; F24-Y92 HydrophobicContact CE1-CE1 4.33Å; F24-Y92 HydrophobicContact CE1-CE2 4.3Å; F24-Y92 AromaticContact CE1-CZ 3.83Å; F24-Y92 HydrophobicContact CE2-CD2 4.01Å; F24-Y92 AromaticContact CE2-CE2 3.66Å; F24-Y92 HydrophobicContact CE2-CE2 3.66Å; F24-Y92 AromaticContact CE2-CZ 4Å; F24-Y92 HydrophobicContact CZ-CD1 4.36Å; F24-Y92 HydrophobicContact CZ-CD2 4.19Å; F24-Y92 AromaticContact CZ-CE1 3.88Å; F24-Y92 HydrophobicContact CZ-CE1 3.88Å; F24-Y92 AromaticContact CZ-CE2 3.68Å; F24-Y92 HydrophobicContact CZ-CE2 3.68Å; F24-Y92 AromaticContact CZ-CZ 3.5Å; F24-Y92 VanDerWaalsContact CZ-CZ 3.5Å; W84-Y92 WeakPolarHBondContact CB-O 3.49Å; V85-Y92 PolarHBondContact N-O 3Å; V85-Y92 PolarHBondContact O-N 2.99Å; C87-Y92 HydrophobicContact CB-CE2 4.37Å; K90-Y92 HydrophobicContact CB-CE2 3.75Å; Y92-Q96 VanDerWaalsContact CA-OE1 3.32Å; Y92-I97 HydrophobicContact CG-CD1 3.99Å; Y92-F100 HydrophobicContact CD1-CE2 4.19Å; Y92-F100 HydrophobicContact CD1-CZ 4.37Å; Y92-F100 HydrophobicContact CE1-CE2 4.37Å; Y92-F100 HydrophobicContact CE1-CZ 4.38Å
93S98Very high97.7Very high14 Ų1434.8 Ų34.810%0.09819%0.189CC..  trans-73.2152.5167.178.20000110.5S95 Q96 I97S93-S95 PolarHBondContact O-N 3.11Å; S93-S95 VanDerWaalsContact O-N 3.16Å; S93-S95 PolarHBondContact OG-N 2.76Å; S93-Q96 WeakPolarHBondContact O-CB 3.48Å; S93-Q96 PolarHBondContact O-N 3.32Å; S93-Q96 WeakPolarHBondContact OG-CG 3.23Å; S93-Q96 PolarHBondContact OG-N 2.97Å; S93-Q96 VanDerWaalsContact OG-N 3.11Å; S93-I97 PolarHBondContact O-N 3.11Å; S93-I97 VanDerWaalsContact O-N 3.16Å
94P98.4Very high97.7Very high8 Ų836 Ų365%0.05220%0.195CC..Hα-helixtrans-56.9-30.2172.5-26.335.7000112.9L54 I55 A83 I97 G98L54-P94 HydrophobicContact CB-CB 4.29Å; L54-P94 HydrophobicContact CB-CG 3.77Å; I55-P94 HydrophobicContact CB-CB 3.99Å; I55-P94 HydrophobicContact CG1-CB 4.17Å; A83-P94 VanDerWaalsContact O-CD 3.25Å; A83-P94 WeakPolarHBondContact O-CD 3.24Å; A83-P94 WeakPolarHBondContact O-CG 3.32Å; P94-I97 PolarHBondContact O-N 3.04Å; P94-G98 PolarHBondContact O-N 3.33Å
95S98.3Very high97.7Very high13 Ų1335.6 Ų35.69%0.09120%0.197CC..Hα-helixtrans-65.7-38.7174-57.10000112.6S93 G98 A99 A135 A139S93-S95 PolarHBondContact O-N 3.11Å; S93-S95 VanDerWaalsContact O-N 3.16Å; S93-S95 PolarHBondContact OG-N 2.76Å; S95-G98 PolarHBondContact O-N 3.09Å; S95-A99 WeakPolarHBondContact O-CB 3.42Å; S95-A99 PolarHBondContact O-N 3.32Å; S95-A135 WeakPolarHBondContact CB-O 3.41Å; S95-A135 PolarHBondContact OG-O 3.08Å; S95-A139 WeakPolarHBondContact O-CA 3.39Å; S95-A139 VanDerWaalsContact O-CB 3.23Å; S95-A139 WeakPolarHBondContact O-CB 3.49Å
96Q98.2Very high97.7Very high63 Ų6337.1 Ų37.129%0.29420%0.203SC..Hα-helixtrans-64.3-41.5173-72.9173.7-56.700111.4Y92 S93 A99 F100 I142Y92-Q96 VanDerWaalsContact CA-OE1 3.32Å; S93-Q96 WeakPolarHBondContact O-CB 3.48Å; S93-Q96 PolarHBondContact O-N 3.32Å; S93-Q96 WeakPolarHBondContact OG-CG 3.23Å; S93-Q96 PolarHBondContact OG-N 2.97Å; S93-Q96 VanDerWaalsContact OG-N 3.11Å; Q96-A99 WeakPolarHBondContact O-CB 3.42Å; Q96-A99 PolarHBondContact O-N 3.06Å; Q96-F100 VanDerWaalsContact O-CD2 3.28Å; Q96-F100 WeakPolarHBondContact O-CD2 3.42Å; Q96-F100 WeakPolarHBondContact O-CG 3.41Å; Q96-F100 PolarHBondContact O-N 2.93Å; Q96-F100 VanDerWaalsContact O-N 3.09Å; Q96-I142 HydrophobicContact CG-CD1 4.2Å
97I98.5Very high97.7Very high1 Ų138.9 Ų38.91%0.00521%0.211CC..Hα-helixtrans-63.7-43.8175.8-54.5-49.9000111V22 F24 L48 T51 V85 Y92 S93 P94 A99 F100 V101V22-I97 HydrophobicContact CB-CG2 4.16Å; V22-I97 HydrophobicContact CG2-CG2 3.8Å; F24-I97 HydrophobicContact CE2-CD1 4.4Å; L48-I97 HydrophobicContact CB-CG2 4.35Å; L48-I97 HydrophobicContact CD1-CD1 3.31Å; L48-I97 HydrophobicContact CD1-CG1 3.8Å; L48-I97 HydrophobicContact CD1-CG2 4.4Å; T51-I97 HydrophobicContact CG2-CB 4.44Å; T51-I97 HydrophobicContact CG2-CG2 3.91Å; T51-I97 WeakPolarHBondContact OG1-CG2 3.31Å; V85-I97 HydrophobicContact CG2-CD1 4.28Å; V85-I97 HydrophobicContact CG2-CG1 3.95Å; Y92-I97 HydrophobicContact CG-CD1 3.99Å; S93-I97 PolarHBondContact O-N 3.11Å; S93-I97 VanDerWaalsContact O-N 3.16Å; P94-I97 PolarHBondContact O-N 3.04Å; I97-A99 VanDerWaalsContact C-N 3.28Å; I97-A99 PolarHBondContact O-N 2.85Å; I97-F100 HydrophobicContact CD1-CD2 4.11Å; I97-F100 HydrophobicContact CD1-CE2 4.01Å; I97-F100 PolarHBondContact O-N 3.15Å; I97-V101 PolarHBondContact O-N 3.39Å
98G98.4Very high97.9Very high18 Ų1839.4 Ų39.419%0.18622%0.215CC..Hα-helixtrans-58.4-40.4172.300000112.3P94 S95 F100 V101 L102P94-G98 PolarHBondContact O-N 3.33Å; S95-G98 PolarHBondContact O-N 3.09Å; G98-F100 VanDerWaalsContact C-N 3.34Å; G98-F100 PolarHBondContact O-N 3.42Å; G98-V101 PolarHBondContact O-N 3.24Å; G98-L102 WeakPolarHBondContact O-CG 3.18Å; G98-L102 PolarHBondContact O-N 3.45Å
99A98.6Very high98Very high1 Ų136 Ų361%0.00820%0.202CC..Hα-helixtrans-63.5-36.7178.300000112.6S95 Q96 I97 V101 L102 T103 A139 I142 A143S95-A99 WeakPolarHBondContact O-CB 3.42Å; S95-A99 PolarHBondContact O-N 3.32Å; Q96-A99 WeakPolarHBondContact O-CB 3.42Å; Q96-A99 PolarHBondContact O-N 3.06Å; I97-A99 VanDerWaalsContact C-N 3.28Å; I97-A99 PolarHBondContact O-N 2.85Å; A99-V101 VanDerWaalsContact C-N 3.34Å; A99-V101 PolarHBondContact O-N 3.24Å; A99-L102 PolarHBondContact O-N 3.07Å; A99-T103 WeakPolarHBondContact O-CB 3.43Å; A99-T103 PolarHBondContact O-N 3.31Å; A99-T103 PolarHBondContact O-OG1 3.16Å; A99-A139 WeakPolarHBondContact CA-O 3.26Å; A99-A139 WeakPolarHBondContact CB-O 3.43Å; A99-I142 HydrophobicContact CB-CB 3.62Å; A99-I142 HydrophobicContact CB-CG2 3.41Å; A99-I142 VanDerWaalsContact CB-CG2 3.41Å; A99-A143 HydrophobicContact CB-CB 4.24Å
100F98.5Very high98.2Very high26 Ų2635.1 Ų35.111%0.11418%0.182CC..Hα-helixtrans-65.1-38.9175.3-57-36.6000112V22 F24 V32 Y92 Q96 I97 G98 T103 K104V22-F100 HydrophobicContact CG1-CB 4.49Å; V22-F100 HydrophobicContact CG1-CD2 4.01Å; V22-F100 HydrophobicContact CG2-CB 4.04Å; F24-F100 HydrophobicContact CZ-CD2 4.39Å; F24-F100 AromaticContact CZ-CE2 3.85Å; F24-F100 HydrophobicContact CZ-CE2 3.85Å; V32-F100 HydrophobicContact CG2-CB 4.13Å; Y92-F100 HydrophobicContact CD1-CE2 4.19Å; Y92-F100 HydrophobicContact CD1-CZ 4.37Å; Y92-F100 HydrophobicContact CE1-CE2 4.37Å; Y92-F100 HydrophobicContact CE1-CZ 4.38Å; Q96-F100 VanDerWaalsContact O-CD2 3.28Å; Q96-F100 WeakPolarHBondContact O-CD2 3.42Å; Q96-F100 WeakPolarHBondContact O-CG 3.41Å; Q96-F100 PolarHBondContact O-N 2.93Å; Q96-F100 VanDerWaalsContact O-N 3.09Å; I97-F100 HydrophobicContact CD1-CD2 4.11Å; I97-F100 HydrophobicContact CD1-CE2 4.01Å; I97-F100 PolarHBondContact O-N 3.15Å; G98-F100 VanDerWaalsContact C-N 3.34Å; G98-F100 PolarHBondContact O-N 3.42Å; F100-T103 PolarHBondContact O-N 2.84Å; F100-K104 PolarHBondContact O-N 2.87Å
101V98.7Very high98.3Very high18 Ų1834.8 Ų34.811%0.10919%0.186CC..Hα-helixtrans-65.4-46.2172.9-179.60000110.7V22 V32 I97 G98 A99 T103 K104 M105V22-V101 HydrophobicContact CG2-CG2 3.93Å; V32-V101 HydrophobicContact CG1-CG2 4.35Å; I97-V101 PolarHBondContact O-N 3.39Å; G98-V101 PolarHBondContact O-N 3.24Å; A99-V101 VanDerWaalsContact C-N 3.34Å; A99-V101 PolarHBondContact O-N 3.24Å; V101-T103 VanDerWaalsContact C-N 3.3Å; V101-T103 PolarHBondContact O-N 3.21Å; V101-K104 PolarHBondContact O-N 2.96Å; V101-M105 WeakPolarHBondContact O-CG 3.4Å; V101-M105 PolarHBondContact O-N 3.07Å; V101-M105 VanDerWaalsContact O-N 3.1Å
102L98.7Very high98.3Very high33 Ų3336 Ų3617%0.17319%0.185CC..Hα-helixtrans-63.6-34.9178.3-70.2170.5000112.6G98 A99 M105 K106 I122 A139 A143 L145G98-L102 WeakPolarHBondContact O-CG 3.18Å; G98-L102 PolarHBondContact O-N 3.45Å; A99-L102 PolarHBondContact O-N 3.07Å; L102-M105 PolarHBondContact O-N 3.33Å; L102-M105 VanDerWaalsContact O-N 3.16Å; L102-K106 WeakPolarHBondContact O-CB 3.33Å; L102-K106 PolarHBondContact O-N 3.36Å; L102-I122 HydrophobicContact CD1-CD1 3.87Å; L102-I122 HydrophobicContact CD2-CD1 4.12Å; L102-I122 HydrophobicContact CD2-CG1 4.45Å; L102-I122 HydrophobicContact CD2-CG2 4.48Å; L102-A139 HydrophobicContact CD1-CB 3.94Å; L102-A143 HydrophobicContact CB-CB 3.76Å; L102-L145 HydrophobicContact CB-CD1 4.43Å
103T98.5Very high98.2Very high32 Ų3239 Ų3920%0.19620%0.203CC..Hα-helixtrans-61.9-45.9174.7-57.80000110.3A99 F100 V101 M105 K106 E107A99-T103 WeakPolarHBondContact O-CB 3.43Å; A99-T103 PolarHBondContact O-N 3.31Å; A99-T103 PolarHBondContact O-OG1 3.16Å; F100-T103 PolarHBondContact O-N 2.84Å; V101-T103 VanDerWaalsContact C-N 3.3Å; V101-T103 PolarHBondContact O-N 3.21Å; T103-M105 VanDerWaalsContact C-N 3.26Å; T103-M105 PolarHBondContact O-N 2.9Å; T103-K106 WeakPolarHBondContact O-CB 3.43Å; T103-K106 PolarHBondContact O-N 3.24Å; T103-K106 VanDerWaalsContact O-N 3.16Å; T103-E107 WeakPolarHBondContact O-CG 3.49Å; T103-E107 PolarHBondContact O-N 2.92Å
104K98.4Very high98.1Very high28 Ų2841.9 Ų41.912%0.12223%0.234CC..Hα-helixtrans-61.3-33.3174.2-178.957.8163.3167.10112.5E13 T18 V32 F100 V101 T108E13-K104 IonicContact OE1-NZ 2.96Å; E13-K104 PolarHBondContact OE1-NZ 2.94Å; E13-K104 IonicContact OE2-NZ 2.61Å; E13-K104 PolarHBondContact OE2-NZ 3.09Å; T18-K104 HydrophobicContact CG2-CG 4.28Å; V32-K104 HydrophobicContact CB-CB 4.36Å; V32-K104 HydrophobicContact CG1-CB 3.83Å; V32-K104 HydrophobicContact CG1-CG 4.15Å; F100-K104 PolarHBondContact O-N 2.87Å; V101-K104 PolarHBondContact O-N 2.96Å; K104-T108 WeakPolarHBondContact O-CB 3.29Å; K104-T108 PolarHBondContact O-N 3.34Å; K104-T108 PolarHBondContact O-OG1 2.82Å
105M98.6Very high98.1Very high67 Ų6745.9 Ų45.933%0.3326%0.259SS..Hα-helixtrans-72.4-39.2175.6-60.2-51.480.900111.8T18 V101 L102 T103 T108 A109T18-M105 VanDerWaalsContact CB-CE 3.5Å; T18-M105 HydrophobicContact CG2-CE 3.83Å; T18-M105 WeakPolarHBondContact OG1-CE 3.47Å; V101-M105 WeakPolarHBondContact O-CG 3.4Å; V101-M105 PolarHBondContact O-N 3.07Å; V101-M105 VanDerWaalsContact O-N 3.1Å; L102-M105 PolarHBondContact O-N 3.33Å; L102-M105 VanDerWaalsContact O-N 3.16Å; T103-M105 VanDerWaalsContact C-N 3.26Å; T103-M105 PolarHBondContact O-N 2.9Å; M105-T108 WeakPolarHBondContact O-CB 3.1Å; M105-T108 PolarHBondContact O-N 2.83Å; M105-A109 PolarHBondContact O-N 3.34Å
106K98.4Very high98.1Very high32 Ų3252.5 Ų52.514%0.13929%0.286CS..Hα-helixtrans-61-51.6172.9174.1-176.3168.3173.30110.7L102 T103 T108 A109 E110 V117 G144 L145L102-K106 WeakPolarHBondContact O-CB 3.33Å; L102-K106 PolarHBondContact O-N 3.36Å; T103-K106 WeakPolarHBondContact O-CB 3.43Å; T103-K106 PolarHBondContact O-N 3.24Å; T103-K106 VanDerWaalsContact O-N 3.16Å; K106-T108 VanDerWaalsContact C-N 3.25Å; K106-T108 PolarHBondContact O-N 3.44Å; K106-A109 CarbonylContact O-C 3.55Å; K106-A109 PolarHBondContact O-N 2.91Å; K106-E110 WeakPolarHBondContact CE-OE1 3.23Å; K106-E110 HydrophobicContact CG-CG 4.26Å; K106-E110 WeakPolarHBondContact O-CG 3.34Å; K106-E110 PolarHBondContact O-N 3.26Å; K106-V117 WeakPolarHBondContact CE-O 3.33Å; K106-V117 HydrophobicContact CG-CB 4.33Å; K106-G144 PolarHBondContact NZ-O 2.94Å; K106-G144 VanDerWaalsContact NZ-O 3.11Å; K106-L145 HydrophobicContact CB-CD2 4.27Å; K106-L145 HydrophobicContact CD-CD2 3.82Å; K106-L145 HydrophobicContact CD-CG 4.27Å; K106-L145 HydrophobicContact CG-CD2 4.08Å
107E98.1Very high98.1Very high85 Ų8550.8 Ų50.840%0.39728%0.28SS..Hα-helixtrans-56.5-40.6176.1-71.3167.1179.200111.6T103 A109 E110 N111T103-E107 WeakPolarHBondContact O-CG 3.49Å; T103-E107 PolarHBondContact O-N 2.92Å; E107-A109 PolarHBondContact O-N 3.47Å; E107-E110 PolarHBondContact O-N 3.3Å; E107-N111 WeakPolarHBondContact O-CB 3.09Å; E107-N111 PolarHBondContact O-N 3.16Å; E107-N111 PolarHBondContact O-ND2 2.88Å
108T98.4Very high98Very high14 Ų1453.3 Ų53.39%0.08630%0.297CS..Hα-helixtrans-59.4-45.8175.1-640000111.6I9 E10 N11 K104 M105 K106 Y112I9-T108 HydrophobicContact CB-CG2 4.34Å; I9-T108 HydrophobicContact CG2-CG2 3.71Å; E10-T108 WeakPolarHBondContact O-CG2 3.43Å; N11-T108 HydrophobicContact CB-CG2 4.27Å; K104-T108 WeakPolarHBondContact O-CB 3.29Å; K104-T108 PolarHBondContact O-N 3.34Å; K104-T108 PolarHBondContact O-OG1 2.82Å; M105-T108 WeakPolarHBondContact O-CB 3.1Å; M105-T108 PolarHBondContact O-N 2.83Å; K106-T108 VanDerWaalsContact C-N 3.25Å; K106-T108 PolarHBondContact O-N 3.44Å; T108-Y112 PolarHBondContact O-N 3.1Å
109A98.2Very high98Very high19 Ų1956.7 Ų56.716%0.15731%0.311CS..Hα-helixtrans-69.1-39.6177.100000112.5I9 M105 K106 E107 Y112 L113 V117I9-A109 HydrophobicContact CD1-CB 4.2Å; M105-A109 PolarHBondContact O-N 3.34Å; K106-A109 CarbonylContact O-C 3.55Å; K106-A109 PolarHBondContact O-N 2.91Å; E107-A109 PolarHBondContact O-N 3.47Å; A109-Y112 PolarHBondContact O-N 3.05Å; A109-L113 WeakPolarHBondContact O-CB 3.4Å; A109-L113 VanDerWaalsContact O-CG 3.23Å; A109-L113 WeakPolarHBondContact O-CG 3.45Å; A109-L113 PolarHBondContact O-N 3.04Å; A109-V117 HydrophobicContact CB-CG2 4.02Å
110E98.2Very high98Very high43 Ų4357.7 Ų57.720%0.20132%0.319CS..Hα-helixtrans-64-43.7177.7-70.7-179.6151.800111.7K106 E107 Y112 L113 G114 T115 K116 V117K106-E110 WeakPolarHBondContact CE-OE1 3.23Å; K106-E110 HydrophobicContact CG-CG 4.26Å; K106-E110 WeakPolarHBondContact O-CG 3.34Å; K106-E110 PolarHBondContact O-N 3.26Å; E107-E110 PolarHBondContact O-N 3.3Å; E110-Y112 VanDerWaalsContact C-N 3.32Å; E110-Y112 PolarHBondContact O-N 2.85Å; E110-L113 PolarHBondContact O-N 3.37Å; E110-G114 WeakPolarHBondContact O-CA 3.42Å; E110-G114 PolarHBondContact O-N 3.01Å; E110-T115 WeakPolarHBondContact CA-O 3.46Å; E110-T115 WeakPolarHBondContact CG-O 3.42Å; E110-K116 WeakPolarHBondContact OE1-CA 3.27Å; E110-K116 WeakPolarHBondContact OE1-CG 3.46Å; E110-V117 HydrophobicContact CG-CB 3.77Å; E110-V117 HydrophobicContact CG-CG2 3.71Å; E110-V117 PolarHBondContact OE1-N 3.39Å
111N97.6Very high98Very high124 Ų12460.6 Ų60.666%0.66334%0.339SS*.Hα-helixtrans-62.1-39.4175.8-71.3-19.8000112E107E107-N111 WeakPolarHBondContact O-CB 3.09Å; E107-N111 PolarHBondContact O-N 3.16Å; E107-N111 PolarHBondContact O-ND2 2.88Å
112Y96.9Very high98Very high85 Ų8560.5 Ų60.533%0.33334%0.338SS..Hα-helixtrans-69.9-42.4177179-92.4000112.7E2 K7 I9 T108 A109 E110E2-Y112 PolarHBondContact OE2-OH 2.89Å; K7-Y112 WeakPolarHBondContact CD-OH 3.33Å; K7-Y112 WeakPolarHBondContact CE-OH 3.33Å; K7-Y112 PolarHBondContact NZ-OH 3.11Å; I9-Y112 HydrophobicContact CD1-CD1 3.89Å; I9-Y112 HydrophobicContact CD1-CG 4.13Å; I9-Y112 HydrophobicContact CG1-CD1 4.16Å; I9-Y112 HydrophobicContact CG1-CG 4.17Å; I9-Y112 VanDerWaalsContact CG2-CB 3.5Å; I9-Y112 HydrophobicContact CG2-CD2 3.92Å; I9-Y112 HydrophobicContact CG2-CG 3.71Å; T108-Y112 PolarHBondContact O-N 3.1Å; A109-Y112 PolarHBondContact O-N 3.05Å; E110-Y112 VanDerWaalsContact C-N 3.32Å; E110-Y112 PolarHBondContact O-N 2.85Å
113L96.3Very high98Very high96 Ų9662 Ų6250%0.50335%0.348SS..Hα-helixtrans-85-17.2-175-65.8171.2000113.7A109 E110 T115 V117A109-L113 WeakPolarHBondContact O-CB 3.4Å; A109-L113 VanDerWaalsContact O-CG 3.23Å; A109-L113 WeakPolarHBondContact O-CG 3.45Å; A109-L113 PolarHBondContact O-N 3.04Å; E110-L113 PolarHBondContact O-N 3.37Å; L113-T115 HydrophobicContact CB-CG2 4.04Å; L113-T115 PolarHBondContact O-N 2.84Å; L113-V117 HydrophobicContact CD1-CG2 3.79Å
114G97.2Very high98Very high73 Ų7360.4 Ų60.475%0.75334%0.339SS*.THydrogen-bonded Turntrans67.118.9-173.900000113.9E110E110-G114 WeakPolarHBondContact O-CA 3.42Å; E110-G114 PolarHBondContact O-N 3.01Å
115T97.6Very high97.9Very high93 Ų9359.6 Ų59.657%0.57134%0.336SS*.SBendtrans-150.1162.8-178.2-169.40000111.6E110 L113E110-T115 WeakPolarHBondContact CA-O 3.46Å; E110-T115 WeakPolarHBondContact CG-O 3.42Å; L113-T115 HydrophobicContact CB-CG2 4.04Å; L113-T115 PolarHBondContact O-N 2.84Å
116K97.6Very high97.8Very high152 Ų15258.8 Ų58.866%0.66134%0.34SS*.  trans-67.8133.7-178.4-172.7178.2179.3177.50111.9E110E110-K116 WeakPolarHBondContact OE1-CA 3.27Å; E110-K116 WeakPolarHBondContact OE1-CG 3.46Å
117V98Very high97.6Very high27 Ų2765.9 Ų65.916%0.16437%0.367CS..  trans-104.8114.7176175.20000108.9K106 A109 E110 L113 L145K106-V117 WeakPolarHBondContact CE-O 3.33Å; K106-V117 HydrophobicContact CG-CB 4.33Å; A109-V117 HydrophobicContact CB-CG2 4.02Å; E110-V117 HydrophobicContact CG-CB 3.77Å; E110-V117 HydrophobicContact CG-CG2 3.71Å; E110-V117 PolarHBondContact OE1-N 3.39Å; L113-V117 HydrophobicContact CD1-CG2 3.79Å; V117-L145 HydrophobicContact CG1-CD2 4.34Å
118S97.9Very high97.5Very high54 Ų5462.5 Ų62.538%0.37835%0.351SS..  trans-111.6-18.7-176.4-57.10000114N146S118-N146 WeakPolarHBondContact O-CB 3.47Å; S118-N146 PolarHBondContact O-N 3.04Å
119N98.3Very high97.3Very high89 Ų8965.8 Ų65.848%0.47637%0.368SS..EExtended strand (participates in β ladder)trans-118.8142.8-175.7-63.3-52.6000110.2N146 L148N119-N146 WeakPolarHBondContact CA-O 3.4Å; N119-N146 WeakPolarHBondContact OD1-CB 3.39Å; N119-N146 PolarHBondContact OD1-ND2 2.57Å; N119-L148 HydrophobicContact CB-CD1 3.82Å; N119-L148 HydrophobicContact CB-CG 4.04Å
120A98.4Very high97.2Very high22 Ų2271.5 Ų71.518%0.18240%0.396CS..EExtended strand (participates in β ladder)trans-145155.1177.300000113I122 L145 N146 L148A120-I122 HydrophobicContact CB-CG1 4.33Å; A120-L145 HydrophobicContact CB-CB 4.24Å; A120-L145 HydrophobicContact CB-CD1 3.97Å; A120-L145 HydrophobicContact CB-CD2 4.16Å; A120-L145 HydrophobicContact CB-CG 4.36Å; A120-N146 PolarHBondContact N-O 2.82Å; A120-L148 PolarHBondContact O-N 2.76Å
121V98.3Very high97Very high86 Ų8672.3 Ų72.352%0.52141%0.406SS..EExtended strand (participates in β ladder)trans-108.3128.1160.9175.50000107R149 I151V121-R149 WeakPolarHBondContact CA-O 3.35Å; V121-R149 HydrophobicContact CG1-CB 4.22Å; V121-R149 HydrophobicContact CG2-CB 4.19Å; V121-I151 HydrophobicContact CG1-CB 4.08Å; V121-I151 HydrophobicContact CG1-CG2 3.64Å
122I98.5Very high96.9Very high17 Ų1766.7 Ų66.79%0.08738%0.376CS..EExtended strand (participates in β ladder)trans-117.6137.9-175.5-58.7177.1000109.1L102 A120 T136 V147 R149 V150 I151L102-I122 HydrophobicContact CD1-CD1 3.87Å; L102-I122 HydrophobicContact CD2-CD1 4.12Å; L102-I122 HydrophobicContact CD2-CG1 4.45Å; L102-I122 HydrophobicContact CD2-CG2 4.48Å; A120-I122 HydrophobicContact CB-CG1 4.33Å; I122-T136 HydrophobicContact CG2-CG2 3.78Å; I122-V147 HydrophobicContact CD1-CG1 4.23Å; I122-V147 HydrophobicContact CD1-CG2 3.77Å; I122-V147 HydrophobicContact CG1-CG1 4.36Å; I122-R149 PolarHBondContact N-O 3.01Å; I122-V150 CarbonylContact O-C 3.54Å; I122-V150 VanDerWaalsContact O-CA 3.3Å; I122-V150 WeakPolarHBondContact O-CA 3.36Å; I122-I151 PolarHBondContact O-N 2.92Å
123T98.4Very high97Very high63 Ų6365.5 Ų65.539%0.38737%0.371SS..EExtended strand (participates in β ladder)trans-89.2148-178.464.40000112.3I151 A156T123-I151 CarbonylContact C-O 3.6Å; T123-I151 VanDerWaalsContact CA-O 3.28Å; T123-I151 WeakPolarHBondContact CA-O 3.4Å; T123-I151 HydrophobicContact CG2-CG2 3.83Å; T123-A156 HydrophobicContact CG2-CB 4.33Å
124V98Very high97Very high0 Ų065.2 Ų65.20%037%0.367CS..EExtended strand (participates in β ladder)trans-138.3154.5170.1-67.90000110.9F128 R133 T136 V150 I151 N152 E153V124-F128 HydrophobicContact CB-CB 4.48Å; V124-F128 HydrophobicContact CB-CD2 3.8Å; V124-F128 HydrophobicContact CB-CE2 4.44Å; V124-F128 HydrophobicContact CB-CG 4.32Å; V124-F128 HydrophobicContact CG1-CD2 3.92Å; V124-F128 HydrophobicContact CG1-CE2 4.35Å; V124-R133 HydrophobicContact CG2-CG 4.37Å; V124-T136 HydrophobicContact CG1-CG2 3.65Å; V124-V150 HydrophobicContact CB-CG1 4.09Å; V124-V150 HydrophobicContact CG1-CG1 3.55Å; V124-V150 HydrophobicContact CG2-CG1 3.4Å; V124-I151 PolarHBondContact N-O 3.03Å; V124-N152 CarbonylContact O-C 3.57Å; V124-N152 WeakPolarHBondContact O-CA 3.38Å; V124-E153 WeakPolarHBondContact O-CG 3.35Å; V124-E153 PolarHBondContact O-N 2.67Å
125P97.3Very high97Very high11 Ų1162.2 Ų62.27%0.07134%0.336CS..  trans-56.4141.3169.7-25.936.2000111.1Y127 F128 E153P125-Y127 HydrophobicContact CB-CD1 3.9Å; P125-Y127 HydrophobicContact CB-CE1 3.57Å; P125-Y127 HydrophobicContact CB-CE2 4.39Å; P125-Y127 HydrophobicContact CB-CG 4.45Å; P125-Y127 PolarHBondContact O-N 2.99Å; P125-Y127 VanDerWaalsContact O-N 3.16Å; P125-F128 HydrophobicContact CB-CD1 3.71Å; P125-F128 HydrophobicContact CB-CE1 4.03Å; P125-F128 HydrophobicContact CB-CG 4.3Å; P125-F128 HydrophobicContact CG-CD1 3.66Å; P125-F128 HydrophobicContact CG-CE1 3.48Å; P125-F128 VanDerWaalsContact CG-CE1 3.48Å; P125-F128 HydrophobicContact CG-CE2 4.49Å; P125-F128 HydrophobicContact CG-CG 4.28Å; P125-F128 HydrophobicContact CG-CZ 3.94Å; P125-F128 WeakPolarHBondContact O-CB 3.39Å; P125-F128 PolarHBondContact O-N 3.41Å; P125-E153 WeakPolarHBondContact CD-OE1 3.3Å
126A95.8Very high97Very high50 Ų5058.3 Ų58.341%0.41331%0.312SS..THydrogen-bonded Turntrans-58.5-32.7-177.800000112.8F128 R133 N152 P154A126-F128 VanDerWaalsContact C-N 3.32Å; A126-F128 PolarHBondContact O-N 3.2Å; A126-R133 PolarHBondContact O-NH2 2.96Å; A126-N152 HydrophobicContact CB-CB 4.25Å; A126-P154 HydrophobicContact CB-CG 4.09Å
127Y95.5Very high97Very high180 Ų18054.8 Ų54.871%0.70630%0.296SS*.THydrogen-bonded Turntrans-83.41.7-179.767.7-97.7000114.4P125 N129P125-Y127 HydrophobicContact CB-CD1 3.9Å; P125-Y127 HydrophobicContact CB-CE1 3.57Å; P125-Y127 HydrophobicContact CB-CE2 4.39Å; P125-Y127 HydrophobicContact CB-CG 4.45Å; P125-Y127 PolarHBondContact O-N 2.99Å; P125-Y127 VanDerWaalsContact O-N 3.16Å; Y127-N129 PolarHBondContact O-N 2.74Å
128F95Very high97Very high14 Ų1456 Ų566%0.06130%0.302CS..  trans-61131174.7-93.220.3000110.8K52 I55 V124 P125 A126 Q132 R133K52-F128 HydrophobicContact CG-CZ 4.2Å; I55-F128 HydrophobicContact CG2-CE2 3.82Å; I55-F128 HydrophobicContact CG2-CZ 3.93Å; V124-F128 HydrophobicContact CB-CB 4.48Å; V124-F128 HydrophobicContact CB-CD2 3.8Å; V124-F128 HydrophobicContact CB-CE2 4.44Å; V124-F128 HydrophobicContact CB-CG 4.32Å; V124-F128 HydrophobicContact CG1-CD2 3.92Å; V124-F128 HydrophobicContact CG1-CE2 4.35Å; P125-F128 HydrophobicContact CB-CD1 3.71Å; P125-F128 HydrophobicContact CB-CE1 4.03Å; P125-F128 HydrophobicContact CB-CG 4.3Å; P125-F128 HydrophobicContact CG-CD1 3.66Å; P125-F128 HydrophobicContact CG-CE1 3.48Å; P125-F128 VanDerWaalsContact CG-CE1 3.48Å; P125-F128 HydrophobicContact CG-CE2 4.49Å; P125-F128 HydrophobicContact CG-CG 4.28Å; P125-F128 HydrophobicContact CG-CZ 3.94Å; P125-F128 WeakPolarHBondContact O-CB 3.39Å; P125-F128 PolarHBondContact O-N 3.41Å; A126-F128 VanDerWaalsContact C-N 3.32Å; A126-F128 PolarHBondContact O-N 3.2Å; F128-Q132 HydrophobicContact CB-CB 3.97Å; F128-Q132 HydrophobicContact CD1-CB 4.27Å; F128-Q132 HydrophobicContact CD2-CB 3.43Å; F128-Q132 VanDerWaalsContact CD2-CB 3.43Å; F128-Q132 HydrophobicContact CE2-CB 3.86Å; F128-Q132 HydrophobicContact CG-CB 3.65Å; F128-Q132 HydrophobicContact CG-CG 4.5Å; F128-Q132 HydrophobicContact CZ-CB 4.42Å; F128-R133 HydrophobicContact CB-CG 4.05Å; F128-R133 PolarHBondContact O-NE 2.92Å
129N94.9Very high97Very high83 Ų8353.6 Ų53.644%0.44429%0.285SS..  trans-75.2176.7173.87132.2000111.6Y127 S131 Q132 R133Y127-N129 PolarHBondContact O-N 2.74Å; N129-S131 PolarHBondContact O-N 3.32Å; N129-S131 WeakPolarHBondContact OD1-CB 3.43Å; N129-S131 PolarHBondContact OD1-N 3.3Å; N129-S131 VanDerWaalsContact OD1-N 3.08Å; N129-Q132 VanDerWaalsContact N-OE1 3.13Å; N129-Q132 PolarHBondContact O-N 3.11Å; N129-Q132 VanDerWaalsContact OD1-CG 3.3Å; N129-Q132 WeakPolarHBondContact OD1-CG 3.31Å; N129-Q132 PolarHBondContact OD1-N 2.91Å; N129-R133 WeakPolarHBondContact O-CG 3.42Å; N129-R133 PolarHBondContact O-N 3.39Å
130D94.6Very high97Very high140 Ų14049.3 Ų49.375%0.74926%0.262SS*.Hα-helixtrans-59.6-42.2-176.7-63.8-53.7000113.3Q132 R133 Q134D130-Q132 PolarHBondContact O-N 3.03Å; D130-R133 PolarHBondContact O-N 2.85Å; D130-Q134 WeakPolarHBondContact O-CB 3.36Å; D130-Q134 PolarHBondContact O-N 2.87Å
131S94.4Very high97Very high59 Ų5953.5 Ų53.541%0.41328%0.278SS..Hα-helixtrans-60-45.7177.5177.60000111.6G56 N129 Q134 A135G56-S131 WeakPolarHBondContact CA-OG 3.45Å; G56-S131 PolarHBondContact O-OG 2.86Å; N129-S131 PolarHBondContact O-N 3.32Å; N129-S131 WeakPolarHBondContact OD1-CB 3.43Å; N129-S131 PolarHBondContact OD1-N 3.3Å; N129-S131 VanDerWaalsContact OD1-N 3.08Å; S131-Q134 PolarHBondContact O-N 3.42Å; S131-A135 VanDerWaalsContact O-CB 3.23Å; S131-A135 WeakPolarHBondContact O-CB 3.4Å; S131-A135 PolarHBondContact O-N 3.38Å
132Q96.6Very high97Very high7 Ų753.8 Ų53.83%0.03328%0.275CS..Hα-helixtrans-68.6-37.1-179.4-61177.4-55.300112.2I55 F128 N129 D130 T136I55-Q132 WeakPolarHBondContact O-CG 3.37Å; F128-Q132 HydrophobicContact CB-CB 3.97Å; F128-Q132 HydrophobicContact CD1-CB 4.27Å; F128-Q132 HydrophobicContact CD2-CB 3.43Å; F128-Q132 VanDerWaalsContact CD2-CB 3.43Å; F128-Q132 HydrophobicContact CE2-CB 3.86Å; F128-Q132 HydrophobicContact CG-CB 3.65Å; F128-Q132 HydrophobicContact CG-CG 4.5Å; F128-Q132 HydrophobicContact CZ-CB 4.42Å; N129-Q132 VanDerWaalsContact N-OE1 3.13Å; N129-Q132 PolarHBondContact O-N 3.11Å; N129-Q132 VanDerWaalsContact OD1-CG 3.3Å; N129-Q132 WeakPolarHBondContact OD1-CG 3.31Å; N129-Q132 PolarHBondContact OD1-N 2.91Å; D130-Q132 PolarHBondContact O-N 3.03Å; Q132-T136 WeakPolarHBondContact O-CB 3.47Å; Q132-T136 PolarHBondContact O-N 2.98Å; Q132-T136 PolarHBondContact O-OG1 2.89Å
133R97.5Very high97Very high59 Ų5953.3 Ų53.322%0.22327%0.274CS..Hα-helixtrans-65.4-47.3174.4-72.3176.3-179.8-84.5-4.2111.3V124 A126 F128 N129 D130 T136 K137 N152V124-R133 HydrophobicContact CG2-CG 4.37Å; A126-R133 PolarHBondContact O-NH2 2.96Å; F128-R133 HydrophobicContact CB-CG 4.05Å; F128-R133 PolarHBondContact O-NE 2.92Å; N129-R133 WeakPolarHBondContact O-CG 3.42Å; N129-R133 PolarHBondContact O-N 3.39Å; D130-R133 PolarHBondContact O-N 2.85Å; R133-T136 PolarHBondContact O-N 3.12Å; R133-K137 PolarHBondContact O-N 2.77Å; R133-N152 VanDerWaalsContact CZ-OD1 3.3Å; R133-N152 PolarHBondContact NH1-OD1 3.2Å; R133-N152 PolarHBondContact NH2-OD1 2.83Å
134Q96.5Very high97Very high90 Ų9052.4 Ų52.442%0.42128%0.277SS..Hα-helixtrans-63.2-47.7178.1-173.256.94800110.8D130 S131 T136 K137 D138D130-Q134 WeakPolarHBondContact O-CB 3.36Å; D130-Q134 PolarHBondContact O-N 2.87Å; S131-Q134 PolarHBondContact O-N 3.42Å; Q134-T136 PolarHBondContact O-N 3.34Å; Q134-K137 CarbonylContact O-C 3.53Å; Q134-K137 WeakPolarHBondContact O-CA 3.47Å; Q134-K137 VanDerWaalsContact O-CB 3.31Å; Q134-K137 WeakPolarHBondContact O-CB 3.4Å; Q134-K137 PolarHBondContact O-N 3.45Å; Q134-D138 PolarHBondContact NE2-OD1 2.98Å; Q134-D138 PolarHBondContact O-N 2.92Å
135A97.1Very high97Very high11 Ų1153 Ų539%0.09128%0.281CS..Hα-helixtrans-59.8-33177.500000113I55 S95 S131 A139I55-A135 HydrophobicContact CD1-CB 4.35Å; I55-A135 HydrophobicContact CG1-CB 3.66Å; S95-A135 WeakPolarHBondContact CB-O 3.41Å; S95-A135 PolarHBondContact OG-O 3.08Å; S131-A135 VanDerWaalsContact O-CB 3.23Å; S131-A135 WeakPolarHBondContact O-CB 3.4Å; S131-A135 PolarHBondContact O-N 3.38Å; A135-A139 PolarHBondContact O-N 3.3Å
136T97.6Very high97Very high11 Ų1156.8 Ų56.87%0.06730%0.3CS..Hα-helixtrans-71-39.2173-55.70000112I122 V124 Q132 R133 Q134 D138 A139 G140I122-T136 HydrophobicContact CG2-CG2 3.78Å; V124-T136 HydrophobicContact CG1-CG2 3.65Å; Q132-T136 WeakPolarHBondContact O-CB 3.47Å; Q132-T136 PolarHBondContact O-N 2.98Å; Q132-T136 PolarHBondContact O-OG1 2.89Å; R133-T136 PolarHBondContact O-N 3.12Å; Q134-T136 PolarHBondContact O-N 3.34Å; T136-D138 VanDerWaalsContact C-N 3.32Å; T136-A139 WeakPolarHBondContact O-CB 3.3Å; T136-A139 PolarHBondContact O-N 3.06Å; T136-G140 PolarHBondContact O-N 3.01Å
137K97.8Very high97.2Very high78 Ų7855 Ų5534%0.33928%0.284SS..Hα-helixtrans-62-42.4173.1-172.7180178.3-177.40111R133 Q134 A139 G140 Q141 V147 V150R133-K137 PolarHBondContact O-N 2.77Å; Q134-K137 CarbonylContact O-C 3.53Å; Q134-K137 WeakPolarHBondContact O-CA 3.47Å; Q134-K137 VanDerWaalsContact O-CB 3.31Å; Q134-K137 WeakPolarHBondContact O-CB 3.4Å; Q134-K137 PolarHBondContact O-N 3.45Å; K137-A139 VanDerWaalsContact C-N 3.32Å; K137-A139 PolarHBondContact O-N 2.86Å; K137-G140 WeakPolarHBondContact O-CA 3.39Å; K137-G140 PolarHBondContact O-N 2.79Å; K137-G140 VanDerWaalsContact O-N 3.09Å; K137-Q141 PolarHBondContact O-N 3.25Å; K137-V147 HydrophobicContact CG-CB 4.09Å; K137-V147 HydrophobicContact CG-CG1 4.29Å; K137-V147 HydrophobicContact CG-CG2 4.36Å; K137-V150 HydrophobicContact CB-CG2 4.26Å
138D97.7Very high97.3Very high53 Ų5351.7 Ų51.728%0.28328%0.278SS..Hα-helixtrans-62.5-39.9176.8-58.9-20.2000111.1Q134 T136 G140 Q141 I142Q134-D138 PolarHBondContact NE2-OD1 2.98Å; Q134-D138 PolarHBondContact O-N 2.92Å; T136-D138 VanDerWaalsContact C-N 3.32Å; D138-G140 VanDerWaalsContact C-N 3.27Å; D138-G140 PolarHBondContact O-N 2.97Å; D138-Q141 PolarHBondContact O-N 2.62Å; D138-Q141 VanDerWaalsContact O-N 3.11Å; D138-I142 VanDerWaalsContact O-CG1 3.25Å; D138-I142 WeakPolarHBondContact O-CG1 3.3Å; D138-I142 PolarHBondContact O-N 3.32Å
139A98.5Very high97.4Very high2 Ų259.2 Ų59.22%0.01731%0.306CS..Hα-helixtrans-57.7-40.2173.300000112.2S95 A99 L102 A135 T136 K137 A143S95-A139 WeakPolarHBondContact O-CA 3.39Å; S95-A139 VanDerWaalsContact O-CB 3.23Å; S95-A139 WeakPolarHBondContact O-CB 3.49Å; A99-A139 WeakPolarHBondContact CA-O 3.26Å; A99-A139 WeakPolarHBondContact CB-O 3.43Å; L102-A139 HydrophobicContact CD1-CB 3.94Å; A135-A139 PolarHBondContact O-N 3.3Å; T136-A139 WeakPolarHBondContact O-CB 3.3Å; T136-A139 PolarHBondContact O-N 3.06Å; K137-A139 VanDerWaalsContact C-N 3.32Å; K137-A139 PolarHBondContact O-N 2.86Å; A139-A143 WeakPolarHBondContact O-CB 3.49Å; A139-A143 PolarHBondContact O-N 2.77Å; A139-A143 VanDerWaalsContact O-N 3.09Å
140G98.6Very high97.4Very high0 Ų057 Ų570%030%0.296CS..Hα-helixtrans-63.5-44173.100000112.8T136 K137 D138 A143 G144 L145T136-G140 PolarHBondContact O-N 3.01Å; K137-G140 WeakPolarHBondContact O-CA 3.39Å; K137-G140 PolarHBondContact O-N 2.79Å; K137-G140 VanDerWaalsContact O-N 3.09Å; D138-G140 VanDerWaalsContact C-N 3.27Å; D138-G140 PolarHBondContact O-N 2.97Å; G140-A143 PolarHBondContact O-N 3.46Å; G140-G144 PolarHBondContact O-N 2.88Å; G140-L145 CarbonylContact C-O 3.55Å; G140-L145 WeakPolarHBondContact O-CB 3.28Å; G140-L145 PolarHBondContact O-N 2.94Å
141Q98Very high97.6Very high109 Ų10951.7 Ų51.751%0.50927%0.267SS..Hα-helixtrans-63.1-43.6176.9-68.2179.7-17.100112.2K137 D138 A143 G144K137-Q141 PolarHBondContact O-N 3.25Å; D138-Q141 PolarHBondContact O-N 2.62Å; D138-Q141 VanDerWaalsContact O-N 3.11Å; Q141-A143 PolarHBondContact O-N 3.05Å; Q141-G144 WeakPolarHBondContact O-CA 3.36Å; Q141-G144 PolarHBondContact O-N 2.96Å
142I98.3Very high97.7Very high92 Ų9251.2 Ų51.247%0.47226%0.26SS..Hα-helixtrans-61.5-34.1176-64.8163000111Q96 A99 D138 G144Q96-I142 HydrophobicContact CG-CD1 4.2Å; A99-I142 HydrophobicContact CB-CB 3.62Å; A99-I142 HydrophobicContact CB-CG2 3.41Å; A99-I142 VanDerWaalsContact CB-CG2 3.41Å; D138-I142 VanDerWaalsContact O-CG1 3.25Å; D138-I142 WeakPolarHBondContact O-CG1 3.3Å; D138-I142 PolarHBondContact O-N 3.32Å; I142-G144 PolarHBondContact O-N 3.35Å
143A98.4Very high97.8Very high7 Ų754.1 Ų54.16%0.05827%0.273CS..THydrogen-bonded Turntrans-74.71.3174.200000113.9A99 L102 A139 G140 Q141 L145A99-A143 HydrophobicContact CB-CB 4.24Å; L102-A143 HydrophobicContact CB-CB 3.76Å; A139-A143 WeakPolarHBondContact O-CB 3.49Å; A139-A143 PolarHBondContact O-N 2.77Å; A139-A143 VanDerWaalsContact O-N 3.09Å; G140-A143 PolarHBondContact O-N 3.46Å; Q141-A143 PolarHBondContact O-N 3.05Å; A143-L145 HydrophobicContact CB-CD1 4.31Å; A143-L145 HydrophobicContact CB-CG 4.48Å
144G98.1Very high97.8Very high44 Ų4455 Ų5545%0.45429%0.287SS..THydrogen-bonded Turntrans69.437.3-176.700000112.8K106 G140 Q141 I142K106-G144 PolarHBondContact NZ-O 2.94Å; K106-G144 VanDerWaalsContact NZ-O 3.11Å; G140-G144 PolarHBondContact O-N 2.88Å; Q141-G144 WeakPolarHBondContact O-CA 3.36Å; Q141-G144 PolarHBondContact O-N 2.96Å; I142-G144 PolarHBondContact O-N 3.35Å
145L98.6Very high97.8Very high13 Ų1353.9 Ų53.97%0.06829%0.286CS..  trans-113.6131.8173.1-63166.7000110.2L102 K106 V117 A120 G140 A143 V147L102-L145 HydrophobicContact CB-CD1 4.43Å; K106-L145 HydrophobicContact CB-CD2 4.27Å; K106-L145 HydrophobicContact CD-CD2 3.82Å; K106-L145 HydrophobicContact CD-CG 4.27Å; K106-L145 HydrophobicContact CG-CD2 4.08Å; V117-L145 HydrophobicContact CG1-CD2 4.34Å; A120-L145 HydrophobicContact CB-CB 4.24Å; A120-L145 HydrophobicContact CB-CD1 3.97Å; A120-L145 HydrophobicContact CB-CD2 4.16Å; A120-L145 HydrophobicContact CB-CG 4.36Å; G140-L145 CarbonylContact C-O 3.55Å; G140-L145 WeakPolarHBondContact O-CB 3.28Å; G140-L145 PolarHBondContact O-N 2.94Å; A143-L145 HydrophobicContact CB-CD1 4.31Å; A143-L145 HydrophobicContact CB-CG 4.48Å; L145-V147 PolarHBondContact O-N 3.16Å
146N98.4Very high97.8Very high91 Ų9154.8 Ų54.849%0.48729%0.293SS..EExtended strand (participates in β ladder)trans-75.7107.4161.9176.431.6000109S118 N119 A120 L148S118-N146 WeakPolarHBondContact O-CB 3.47Å; S118-N146 PolarHBondContact O-N 3.04Å; N119-N146 WeakPolarHBondContact CA-O 3.4Å; N119-N146 WeakPolarHBondContact OD1-CB 3.39Å; N119-N146 PolarHBondContact OD1-ND2 2.57Å; A120-N146 PolarHBondContact N-O 2.82Å; N146-L148 WeakPolarHBondContact ND2-CD2 3.38Å; N146-L148 PolarHBondContact O-N 3.47Å; N146-L148 VanDerWaalsContact O-N 3.12Å
147V98.3Very high97.7Very high13 Ų1357.2 Ų57.28%0.07931%0.314CS..EExtended strand (participates in β ladder)trans-79.595.5-178.1-173.60000109.5I122 K137 L145 R149 V150I122-V147 HydrophobicContact CD1-CG1 4.23Å; I122-V147 HydrophobicContact CD1-CG2 3.77Å; I122-V147 HydrophobicContact CG1-CG1 4.36Å; K137-V147 HydrophobicContact CG-CB 4.09Å; K137-V147 HydrophobicContact CG-CG1 4.29Å; K137-V147 HydrophobicContact CG-CG2 4.36Å; L145-V147 PolarHBondContact O-N 3.16Å; V147-R149 VanDerWaalsContact C-N 3.3Å; V147-R149 PolarHBondContact O-N 2.76Å; V147-V150 HydrophobicContact CG1-CG2 3.87Å
148L97.9Very high97.6Very high110 Ų11056.4 Ų56.458%0.57632%0.322SS*.EExtended strand (participates in β ladder)trans-66.4-34.2-178.7-64.9-179.1000112.3N119 A120 N146N119-L148 HydrophobicContact CB-CD1 3.82Å; N119-L148 HydrophobicContact CB-CG 4.04Å; A120-L148 PolarHBondContact O-N 2.76Å; N146-L148 WeakPolarHBondContact ND2-CD2 3.38Å; N146-L148 PolarHBondContact O-N 3.47Å; N146-L148 VanDerWaalsContact O-N 3.12Å
149R96.9Very high97.4Very high171 Ų17158.7 Ų58.765%0.64533%0.334SS*.EExtended strand (participates in β ladder)trans-156141.4178.2-168.9165-67.5177-0.5110.7V121 I122 V147V121-R149 WeakPolarHBondContact CA-O 3.35Å; V121-R149 HydrophobicContact CG1-CB 4.22Å; V121-R149 HydrophobicContact CG2-CB 4.19Å; I122-R149 PolarHBondContact N-O 3.01Å; V147-R149 VanDerWaalsContact C-N 3.3Å; V147-R149 PolarHBondContact O-N 2.76Å
150V96.7Very high97.1Very high38 Ų3861.5 Ų61.523%0.2336%0.358CS..EExtended strand (participates in β ladder)trans-99.1110.2161.9177.20000106.8I122 V124 K137 V147I122-V150 CarbonylContact O-C 3.54Å; I122-V150 VanDerWaalsContact O-CA 3.3Å; I122-V150 WeakPolarHBondContact O-CA 3.36Å; V124-V150 HydrophobicContact CB-CG1 4.09Å; V124-V150 HydrophobicContact CG1-CG1 3.55Å; V124-V150 HydrophobicContact CG2-CG1 3.4Å; K137-V150 HydrophobicContact CB-CG2 4.26Å; V147-V150 HydrophobicContact CG1-CG2 3.87Å
151I97.4Very high96.7Very high28 Ų2869.2 Ų69.214%0.14439%0.388CS..EExtended strand (participates in β ladder)trans-102.2144.5-176.2-168.3170.7000110.6V121 I122 T123 V124 T155 A156 L159V121-I151 HydrophobicContact CG1-CB 4.08Å; V121-I151 HydrophobicContact CG1-CG2 3.64Å; I122-I151 PolarHBondContact O-N 2.92Å; T123-I151 CarbonylContact C-O 3.6Å; T123-I151 VanDerWaalsContact CA-O 3.28Å; T123-I151 WeakPolarHBondContact CA-O 3.4Å; T123-I151 HydrophobicContact CG2-CG2 3.83Å; V124-I151 PolarHBondContact N-O 3.03Å; I151-T155 HydrophobicContact CD1-CG2 4.29Å; I151-T155 HydrophobicContact CG1-CG2 4.34Å; I151-A156 HydrophobicContact CD1-CB 4.18Å; I151-A156 HydrophobicContact CG1-CB 4.5Å; I151-A156 HydrophobicContact CG2-CB 4.19Å; I151-L159 HydrophobicContact CD1-CD1 3.8Å
152N97.5Very high96.3Very high48 Ų4865.9 Ų65.926%0.25738%0.382SS..EExtended strand (participates in β ladder)trans-69.5134.6173.8-63.4-24.6000110.2V124 A126 R133 T155 A156V124-N152 CarbonylContact O-C 3.57Å; V124-N152 WeakPolarHBondContact O-CA 3.38Å; A126-N152 HydrophobicContact CB-CB 4.25Å; R133-N152 VanDerWaalsContact CZ-OD1 3.3Å; R133-N152 PolarHBondContact NH1-OD1 3.2Å; R133-N152 PolarHBondContact NH2-OD1 2.83Å; N152-T155 WeakPolarHBondContact O-CA 3.5Å; N152-T155 WeakPolarHBondContact O-CB 3.49Å; N152-T155 PolarHBondContact O-N 2.93Å; N152-A156 PolarHBondContact O-N 2.99Å
153E97.9Very high95.7Very high69 Ų6966.3 Ų66.332%0.32238%0.384SS..Hα-helixtrans-53.2-46.8179.2-75.3163.2-173.200113K52 V124 P125 T155 A156 A157K52-E153 IonicContact NZ-OE1 2.85Å; K52-E153 PolarHBondContact NZ-OE1 2.73Å; V124-E153 WeakPolarHBondContact O-CG 3.35Å; V124-E153 PolarHBondContact O-N 2.67Å; P125-E153 WeakPolarHBondContact CD-OE1 3.3Å; E153-T155 VanDerWaalsContact C-N 3.3Å; E153-T155 PolarHBondContact O-N 3.01Å; E153-A156 PolarHBondContact O-N 3.49Å; E153-A157 PolarHBondContact O-N 3.43Å
154P97.4Very high94.4Very high77 Ų7772.6 Ų72.650%0.542%0.416SS..Hα-helixtrans-64-34.1176.2-22.334.6000113.2A126 A157 A158A126-P154 HydrophobicContact CB-CG 4.09Å; P154-A157 PolarHBondContact O-N 3.28Å; P154-A158 WeakPolarHBondContact O-CB 3.36Å; P154-A158 PolarHBondContact O-N 3.04Å
155T96.9Very high93.2Very high67 Ų6775 Ų7541%0.41141%0.414SS..Hα-helixtrans-68.3-41.7176.7-540000111.1I151 N152 E153 A157 A158 L159I151-T155 HydrophobicContact CD1-CG2 4.29Å; I151-T155 HydrophobicContact CG1-CG2 4.34Å; N152-T155 WeakPolarHBondContact O-CA 3.5Å; N152-T155 WeakPolarHBondContact O-CB 3.49Å; N152-T155 PolarHBondContact O-N 2.93Å; E153-T155 VanDerWaalsContact C-N 3.3Å; E153-T155 PolarHBondContact O-N 3.01Å; T155-A157 VanDerWaalsContact C-N 3.33Å; T155-A157 PolarHBondContact O-N 3.37Å; T155-A158 PolarHBondContact O-N 3.3Å; T155-L159 WeakPolarHBondContact O-CG 3.28Å; T155-L159 PolarHBondContact O-N 3.03Å
156A96.3Very high91.5Very high29 Ų2980 Ų8024%0.2445%0.445CS..Hα-helixtrans-61.9-41.6174.600000111.7T123 I151 N152 E153 L159 A160T123-A156 HydrophobicContact CG2-CB 4.33Å; I151-A156 HydrophobicContact CD1-CB 4.18Å; I151-A156 HydrophobicContact CG1-CB 4.5Å; I151-A156 HydrophobicContact CG2-CB 4.19Å; N152-A156 PolarHBondContact O-N 2.99Å; E153-A156 PolarHBondContact O-N 3.49Å; A156-L159 PolarHBondContact O-N 3.44Å; A156-A160 PolarHBondContact O-N 2.95Å
157A95.5Very high89.3Confident62 Ų6282.7 Ų82.751%0.51246%0.46SS..Hα-helixtrans-63.8-42.4174.800000112.4E153 P154 T155 A160 Y161E153-A157 PolarHBondContact O-N 3.43Å; P154-A157 PolarHBondContact O-N 3.28Å; T155-A157 VanDerWaalsContact C-N 3.33Å; T155-A157 PolarHBondContact O-N 3.37Å; A157-A160 PolarHBondContact O-N 2.95Å; A157-Y161 PolarHBondContact O-N 3.42Å
158A95.8Very high87.1Confident61 Ų6186.9 Ų86.950%0.50448%0.482SS..Hα-helixtrans-64-40.617700000112.4P154 T155 Y161 G162P154-A158 WeakPolarHBondContact O-CB 3.36Å; P154-A158 PolarHBondContact O-N 3.04Å; T155-A158 PolarHBondContact O-N 3.3Å; A158-Y161 PolarHBondContact O-N 3.22Å; A158-G162 PolarHBondContact O-N 3.46Å
159L93.6Very high84.3Confident101 Ų10190.8 Ų90.853%0.52949%0.494SS..Hα-helixtrans-61.4-46.1173.4-71.9171000111.2I151 T155 A156 Y161 G162 M163I151-L159 HydrophobicContact CD1-CD1 3.8Å; T155-L159 WeakPolarHBondContact O-CG 3.28Å; T155-L159 PolarHBondContact O-N 3.03Å; A156-L159 PolarHBondContact O-N 3.44Å; L159-Y161 PolarHBondContact O-N 2.96Å; L159-G162 PolarHBondContact O-N 3.31Å; L159-M163 VanDerWaalsContact O-CG 3.28Å; L159-M163 WeakPolarHBondContact O-CG 3.4Å; L159-M163 PolarHBondContact O-N 2.91Å
160A92Very high81.5Confident62 Ų6295.6 Ų95.651%0.51253%0.527SS..Hα-helixtrans-60.9-42.9177.800000112.3A156 A157A156-A160 PolarHBondContact O-N 2.95Å; A157-A160 PolarHBondContact O-N 2.95Å
161Y90.4Very high80.8Confident162 Ų16298.5 Ų98.564%0.63554%0.542SS*.Hα-helixtrans-63.5-39.9174.9173.5-99.7000112.5A157 A158 L159 K165A157-Y161 PolarHBondContact O-N 3.42Å; A158-Y161 PolarHBondContact O-N 3.22Å; L159-Y161 PolarHBondContact O-N 2.96Å; Y161-K165 HydrophobicContact CE1-CG 4.47Å; Y161-K165 WeakPolarHBondContact O-CG 3.39Å; Y161-K165 VanDerWaalsContact OH-CE 3.24Å; Y161-K165 WeakPolarHBondContact OH-CE 3.24Å; Y161-K165 PolarHBondContact OH-NZ 2.77Å
162G90.1Very high79.9Confident38 Ų38102.2 Ų102.239%0.39256%0.563SS.*Hα-helixtrans-77.6-19-177.400000115.2A158 L159 D164 K165A158-G162 PolarHBondContact O-N 3.46Å; L159-G162 PolarHBondContact O-N 3.31Å; G162-D164 PolarHBondContact O-N 3.34Å; G162-K165 PolarHBondContact O-N 3.43Å
163M84.5Confident78.9Confident102 Ų102105.2 Ų105.250%0.50258%0.58SS.*Hα-helixtrans-64.5-36.9-173.8-87.3174.765.800114.1A6 L159A6-M163 HydrophobicContact CB-CE 4.24Å; L159-M163 VanDerWaalsContact O-CG 3.28Å; L159-M163 WeakPolarHBondContact O-CG 3.4Å; L159-M163 PolarHBondContact O-N 2.91Å
164D73Confident77.8Confident138 Ų138107.3 Ų107.374%0.73860%0.595SS**THydrogen-bonded Turntrans-95.9-3.6-179.3-63.2-33000112.8G162 T166G162-D164 PolarHBondContact O-N 3.34Å; D164-T166 PolarHBondContact O-N 3.03Å
165K72.4Confident76.6Confident94 Ų94109.2 Ų109.241%0.40960%0.601SS.*  trans-84.462.3178.7-76.5-97.9176173.20110.1Y161 G162 D168Y161-K165 HydrophobicContact CE1-CG 4.47Å; Y161-K165 WeakPolarHBondContact O-CG 3.39Å; Y161-K165 VanDerWaalsContact OH-CE 3.24Å; Y161-K165 WeakPolarHBondContact OH-CE 3.24Å; Y161-K165 PolarHBondContact OH-NZ 2.77Å; G162-K165 PolarHBondContact O-N 3.43Å; K165-D168 IonicContact NZ-OD2 2.77Å; K165-D168 PolarHBondContact NZ-OD2 3.25Å
166T61.9Low75.2Confident118 Ų118112 Ų11272%0.72461%0.614SS**  trans-88.9-6.1173.548.20000114D164D164-T166 PolarHBondContact O-N 3.03Å
167D52.4Low73.7Confident148 Ų148117.9 Ų117.979%0.79164%0.64SS**  trans-133.661.9-176.5-71-36.6000114
168D52.8Low72Confident102 Ų102122.2 Ų122.255%0.54565%0.65SS.*  trans-132.491.6168.6-104.5-30.5000112.1K165K165-D168 IonicContact NZ-OD2 2.77Å; K165-D168 PolarHBondContact NZ-OD2 3.25Å
169K39.4Very low70Confident191 Ų191127.3 Ų127.383%0.8366%0.662SS**  trans49.398.1135.6-58.3-175.6-177.9-178.70118.9
170M38Very low67.9Low272 Ų272129.7 Ų129.7100%1.3468%0.675SS**  -105.10123.3-78.7-164.9-177.700108.9

Retrieved 170 of 170 residues in 160.2 ms (Link to these results)

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