A0A077ZPU6_TRITR Loading...

Peptidyl glycine alpha amidating monooxygenase

AlphaFold DB , UniProt , Accession A0A077ZPU6, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 686 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
1M90.2Very high92.4Very high111 Ų11174.9 Ų74.955%0.54739%0.385SS..  0154.90-62.7-168.4-49.900109.2V43 W44 C46 Q91 M92 Y94M1-V43 HydrophobicContact SD-CG1 4.44Å; M1-W44 CarbonylContact C-O 3.59Å; M1-W44 WeakPolarHBondContact CA-O 3.28Å; M1-C46 VanDerWaalsContact C-SG 3.52Å; M1-Q91 CarbonylContact O-C 3.56Å; M1-Q91 WeakPolarHBondContact O-CA 3.42Å; M1-M92 PolarHBondContact N-O 3.4Å; M1-M92 PolarHBondContact O-N 2.84Å; M1-Y94 HydrophobicContact CE-CD2 4.36Å; M1-Y94 HydrophobicContact CE-CE2 3.59Å
2C93.5Very high92.8Very high2 Ų271.8 Ų71.81%0.01437%0.365CS..EExtended strand (participates in β ladder)trans-121.5149.2173.1-78.10000111.2V43 W44 C46 V89 L90C2-V43 VanDerWaalsContact O-CA 3.25Å; C2-V43 WeakPolarHBondContact O-CA 3Å; C2-W44 HydrophobicContact CB-CD2 3.91Å; C2-W44 HydrophobicContact CB-CE3 4.21Å; C2-W44 HydrophobicContact CB-CH2 3.79Å; C2-W44 HydrophobicContact CB-CZ2 3.46Å; C2-W44 VanDerWaalsContact CB-CZ2 3.46Å; C2-W44 HydrophobicContact CB-CZ3 4.17Å; C2-W44 PolarHBondContact N-O 2.76Å; C2-W44 PolarHBondContact O-N 2.99Å; C2-C46 HydrophobicContact CB-CB 3.47Å; C2-C46 VanDerWaalsContact CB-CB 3.47Å; C2-C46 WeakPolarHBondContact CB-SG 3.34Å; C2-C46 PolarHBondContact N-SG 2.9Å; C2-C46 VanDerWaalsContact N-SG 3.35Å; C2-C46 WeakPolarHBondContact SG-CB 3.27Å; C2-C46 CovalentContact SG-SG 2.01Å; C2-C46 PolarHBondContact SG-SG 3.27Å; C2-V89 HydrophobicContact CB-CG1 3.73Å; C2-L90 CarbonylContact C-O 3.54Å; C2-L90 VanDerWaalsContact CA-O 3.24Å; C2-L90 WeakPolarHBondContact CA-O 3.41Å
3H93.4Very high93.1Very high61 Ų6166.2 Ų66.228%0.28234%0.337SS..EExtended strand (participates in β ladder)trans-129.4124.2169.8176.259.7000109.2E42 V43 V89 L90H3-E42 WeakPolarHBondContact CA-O 3.16Å; H3-E42 IonicContact CE1-OE1 2.85Å; H3-E42 PolarHBondContact ND1-O 3.46Å; H3-V43 HydrophobicContact CB-CG2 4.38Å; H3-V89 CarbonylContact O-C 3.54Å; H3-V89 WeakPolarHBondContact O-CA 3.26Å; H3-L90 PolarHBondContact N-O 2.69Å; H3-L90 PolarHBondContact O-N 2.72Å
4G92.1Very high93.3Very high14 Ų1464.4 Ų64.414%0.14433%0.331CS..EExtended strand (participates in β ladder)trans-105.2129.6-175.500000111.8E42G4-E42 PolarHBondContact N-O 2.75Å
5V92.1Very high93.5Very high74 Ų7461.9 Ų61.945%0.44832%0.317SS..EExtended strand (participates in β ladder)trans-119.3122.7175.9-178.80000109Y87 L88V5-Y87 WeakPolarHBondContact O-CA 3.5Å; V5-L88 PolarHBondContact N-O 2.91Å; V5-L88 PolarHBondContact O-N 3.37Å
6K92Very high93.5Very high128 Ų12858.1 Ų58.156%0.55730%0.297SS*.EExtended strand (participates in β ladder)trans-74.2130.5172.5-167.8174.2-171.5165.40110Q8 Y87K6-Q8 PolarHBondContact O-N 2.93Å; K6-Y87 HydrophobicContact CB-CD1 4.01Å; K6-Y87 HydrophobicContact CB-CE1 3.61Å; K6-Y87 HydrophobicContact CD-CE1 4.29Å; K6-Y87 HydrophobicContact CG-CD1 4.4Å; K6-Y87 HydrophobicContact CG-CE1 3.91Å; K6-Y87 HydrophobicContact CG-CE2 4.26Å
7V92.5Very high93.4Very high20 Ų2054.8 Ų54.812%0.12128%0.281CS..  trans-73.7117.1173.8-175.50000108.3E9 I79 D86 L88V7-E9 WeakPolarHBondContact CG1-O 3.5Å; V7-I79 HydrophobicContact CG1-CB 4.2Å; V7-I79 HydrophobicContact CG1-CD1 4.13Å; V7-I79 HydrophobicContact CG1-CG1 4.16Å; V7-I79 HydrophobicContact CG2-CB 4.25Å; V7-I79 HydrophobicContact CG2-CD1 4.44Å; V7-D86 PolarHBondContact N-O 2.83Å; V7-L88 HydrophobicContact CG2-CD1 4.17Å; V7-L88 HydrophobicContact CG2-CG 3.98Å
8Q88.6Confident93.2Very high185 Ų18552.8 Ų52.886%0.86427%0.272SS*.  trans-84.2-41-175-65.2-177.3-5.200112.6K6K6-Q8 PolarHBondContact O-N 2.93Å
9E91.3Very high92.9Very high140 Ų14051.3 Ų51.365%0.65426%0.264SS*.SBendtrans-128.7147.5-176.1-65.1-176.8177.200110.5V7 A11V7-E9 WeakPolarHBondContact CG1-O 3.5Å; E9-A11 PolarHBondContact O-N 3.15Å
10P94.1Very high92.5Very high77 Ų7749.4 Ų49.450%0.526%0.256SS..  trans-60.2127.7174.3-18.230000111.1I79P10-I79 WeakPolarHBondContact CA-O 3.36Å
11A96.4Very high92Very high12 Ų1247.7 Ų47.710%0.09925%0.247CC..EExtended strand (participates in β ladder)trans-152.3175.9-179.100000111.7E9 I79 V112E9-A11 PolarHBondContact O-N 3.15Å; A11-I79 HydrophobicContact CB-CD1 4.24Å; A11-I79 HydrophobicContact CB-CG1 4.04Å; A11-I79 PolarHBondContact N-O 2.8Å; A11-I79 VanDerWaalsContact O-CG1 3.25Å; A11-I79 WeakPolarHBondContact O-CG1 3.42Å; A11-I79 PolarHBondContact O-N 2.74Å; A11-V112 HydrophobicContact CB-CB 4.28Å
12Y97Very high91.4Very high37 Ų3743 Ų4315%0.14522%0.224CC..EExtended strand (participates in β ladder)trans-129.6119.5-179.7-52.4-86.1000110.3V77 P78 V112 T113 V116 P117 F120Y12-V77 CarbonylContact C-O 3.58Å; Y12-V77 VanDerWaalsContact CA-O 3.3Å; Y12-V77 WeakPolarHBondContact CA-O 3.49Å; Y12-P78 HydrophobicContact CD1-CB 4.02Å; Y12-P78 HydrophobicContact CE1-CB 3.97Å; Y12-V112 CarbonylContact O-C 3.46Å; Y12-V112 VanDerWaalsContact O-CA 3.29Å; Y12-V112 WeakPolarHBondContact O-CA 3.24Å; Y12-T113 WeakPolarHBondContact CD2-O 3.25Å; Y12-T113 PolarHBondContact N-O 3.17Å; Y12-T113 PolarHBondContact O-N 3.23Å; Y12-V116 HydrophobicContact CE2-CB 4.25Å; Y12-V116 HydrophobicContact CE2-CG2 3.99Å; Y12-P117 HydrophobicContact CD1-CG 4.1Å; Y12-P117 HydrophobicContact CD2-CG 4.33Å; Y12-P117 HydrophobicContact CG-CG 3.81Å; Y12-F120 HydrophobicContact CD1-CD1 4.27Å; Y12-F120 AromaticContact CD1-CE1 3.89Å; Y12-F120 HydrophobicContact CD1-CE1 3.89Å; Y12-F120 HydrophobicContact CD1-CZ 4.36Å; Y12-F120 HydrophobicContact CE1-CD1 4.14Å; Y12-F120 AromaticContact CE1-CE1 3.38Å; Y12-F120 HydrophobicContact CE1-CE1 3.38Å; Y12-F120 HydrophobicContact CE1-CE2 4.27Å; Y12-F120 AromaticContact CE1-CZ 3.46Å; Y12-F120 HydrophobicContact CE1-CZ 3.46Å; Y12-F120 VanDerWaalsContact CE1-CZ 3.46Å
13I97.1Very high90.8Very high0 Ų043 Ų430%023%0.225CC..EExtended strand (participates in β ladder)trans-74.2130.8175.7-52.8167.4000108.6F16 L59 L71 G76 V77 I79 L88 L110 V112I13-F16 HydrophobicContact CB-CZ 4.32Å; I13-F16 HydrophobicContact CD1-CE1 4.2Å; I13-F16 HydrophobicContact CD1-CZ 4.06Å; I13-F16 HydrophobicContact CG2-CD1 4.48Å; I13-F16 HydrophobicContact CG2-CD2 4.2Å; I13-F16 HydrophobicContact CG2-CE1 4.05Å; I13-F16 HydrophobicContact CG2-CE2 3.73Å; I13-F16 HydrophobicContact CG2-CZ 3.65Å; I13-L59 HydrophobicContact CD1-CD1 4.44Å; I13-L71 VanDerWaalsContact O-CD1 3.28Å; I13-L71 WeakPolarHBondContact O-CD1 3.44Å; I13-G76 CarbonylContact O-C 3.59Å; I13-G76 WeakPolarHBondContact O-CA 3.42Å; I13-V77 HydrophobicContact CB-CB 4.18Å; I13-V77 PolarHBondContact N-O 2.98Å; I13-V77 PolarHBondContact O-N 3.36Å; I13-I79 HydrophobicContact CD1-CD1 4.3Å; I13-I79 HydrophobicContact CD1-CG2 3.76Å; I13-I79 HydrophobicContact CG1-CD1 3.92Å; I13-I79 HydrophobicContact CG1-CG1 4.4Å; I13-I79 HydrophobicContact CG1-CG2 4.13Å; I13-L88 HydrophobicContact CD1-CD1 4.5Å; I13-L88 HydrophobicContact CD1-CD2 4.48Å; I13-L110 HydrophobicContact CD1-CD1 4.03Å; I13-L110 HydrophobicContact CG1-CD1 4.48Å; I13-L110 HydrophobicContact CG2-CB 4.38Å; I13-L110 HydrophobicContact CG2-CD2 4.29Å; I13-V112 HydrophobicContact CG1-CG1 4.1Å
14T96.5Very high90.6Very high41 Ų4140.1 Ų40.125%0.25221%0.212SC..EExtended strand (participates in β ladder)trans-119.1-20-178.155.80000113L71 K111 T113T14-L71 WeakPolarHBondContact O-CB 3.5Å; T14-L71 PolarHBondContact O-N 3.02Å; T14-K111 PolarHBondContact N-O 3.13Å; T14-K111 PolarHBondContact OG1-O 3.42Å; T14-T113 HydrophobicContact CG2-CG2 3.85Å
15E95.7Very high90.4Very high27 Ų2739.5 Ų39.513%0.12621%0.205CC..EExtended strand (participates in β ladder)trans-152.7137.4178.7-162.5177.715100110.4I17 L69 K70 L110 K111E15-I17 HydrophobicContact CG-CD1 4.29Å; E15-I17 HydrophobicContact CG-CG1 3.84Å; E15-I17 WeakPolarHBondContact OE1-CG1 3.18Å; E15-L69 CarbonylContact C-O 3.59Å; E15-L69 VanDerWaalsContact CA-O 3.3Å; E15-L69 WeakPolarHBondContact CA-O 3.12Å; E15-K70 HydrophobicContact CG-CB 4.01Å; E15-K70 HydrophobicContact CG-CG 4.2Å; E15-L110 WeakPolarHBondContact O-CA 3.45Å; E15-K111 HydrophobicContact CB-CB 3.87Å; E15-K111 HydrophobicContact CB-CD 4.14Å; E15-K111 HydrophobicContact CB-CG 4.11Å; E15-K111 PolarHBondContact N-O 2.98Å; E15-K111 PolarHBondContact O-N 3.31Å; E15-K111 IonicContact OE1-NZ 3.61Å; E15-K111 VanDerWaalsContact OE2-CD 3.3Å; E15-K111 WeakPolarHBondContact OE2-CD 3.47Å; E15-K111 WeakPolarHBondContact OE2-CE 3.32Å; E15-K111 IonicContact OE2-NZ 3.48Å; E15-K111 PolarHBondContact OE2-NZ 3.34Å
16F94.2Very high90.1Very high0 Ų038.8 Ų38.80%020%0.196CC..EExtended strand (participates in β ladder)trans-108119170.1-61.5-98.3000108.5I13 L59 Y60 S68 L69 V108 L110 Y241I13-F16 HydrophobicContact CB-CZ 4.32Å; I13-F16 HydrophobicContact CD1-CE1 4.2Å; I13-F16 HydrophobicContact CD1-CZ 4.06Å; I13-F16 HydrophobicContact CG2-CD1 4.48Å; I13-F16 HydrophobicContact CG2-CD2 4.2Å; I13-F16 HydrophobicContact CG2-CE1 4.05Å; I13-F16 HydrophobicContact CG2-CE2 3.73Å; I13-F16 HydrophobicContact CG2-CZ 3.65Å; F16-L59 HydrophobicContact CE1-CB 4.23Å; F16-L59 HydrophobicContact CZ-CB 4.19Å; F16-Y60 HydrophobicContact CB-CD1 3.93Å; F16-Y60 HydrophobicContact CB-CD2 3.61Å; F16-Y60 HydrophobicContact CB-CE1 4.07Å; F16-Y60 HydrophobicContact CB-CE2 3.78Å; F16-Y60 HydrophobicContact CB-CG 3.69Å; F16-Y60 HydrophobicContact CD1-CD1 4.08Å; F16-Y60 HydrophobicContact CD1-CD2 4.25Å; F16-Y60 AromaticContact CD1-CG 3.66Å; F16-Y60 HydrophobicContact CD1-CG 3.66Å; F16-Y60 HydrophobicContact CD2-CD2 4.28Å; F16-Y60 HydrophobicContact CD2-CG 4.46Å; F16-Y60 HydrophobicContact CE1-CG 4.41Å; F16-Y60 HydrophobicContact CG-CD1 4.27Å; F16-Y60 AromaticContact CG-CD2 3.81Å; F16-Y60 HydrophobicContact CG-CD2 3.81Å; F16-Y60 HydrophobicContact CG-CE2 4.47Å; F16-Y60 AromaticContact CG-CG 3.69Å; F16-Y60 HydrophobicContact CG-CG 3.69Å; F16-S68 CarbonylContact O-C 3.55Å; F16-S68 WeakPolarHBondContact O-CA 3.3Å; F16-S68 VanDerWaalsContact O-CB 3.3Å; F16-S68 WeakPolarHBondContact O-CB 3.39Å; F16-L69 HydrophobicContact CB-CB 4.35Å; F16-L69 HydrophobicContact CD2-CB 4.48Å; F16-L69 HydrophobicContact CD2-CD2 4.1Å; F16-L69 HydrophobicContact CD2-CG 4.44Å; F16-L69 PolarHBondContact N-O 2.95Å; F16-L69 PolarHBondContact O-N 3.43Å; F16-V108 HydrophobicContact CB-CG1 4.15Å; F16-V108 HydrophobicContact CD1-CG1 4.34Å; F16-L110 HydrophobicContact CD1-CD2 3.25Å; F16-L110 HydrophobicContact CE1-CD2 3.6Å; F16-L110 HydrophobicContact CG-CD2 4.1Å; F16-Y241 VanDerWaalsContact CE2-OH 3.3Å; F16-Y241 WeakPolarHBondContact CE2-OH 3.33Å
17I91.3Very high89.9Confident3 Ų335 Ų352%0.01518%0.18CC..EExtended strand (participates in β ladder)trans-117.2105.2-175.3-56.5166000109E15 V108 T109 K111 R568E15-I17 HydrophobicContact CG-CD1 4.29Å; E15-I17 HydrophobicContact CG-CG1 3.84Å; E15-I17 WeakPolarHBondContact OE1-CG1 3.18Å; I17-V108 CarbonylContact O-C 3.51Å; I17-V108 WeakPolarHBondContact O-CA 3.45Å; I17-T109 WeakPolarHBondContact CB-O 3.41Å; I17-T109 PolarHBondContact N-O 3.22Å; I17-T109 PolarHBondContact O-N 3.3Å; I17-K111 HydrophobicContact CD1-CD 4.28Å; I17-K111 HydrophobicContact CD1-CG 3.96Å; I17-R568 VanDerWaalsContact CG2-NH1 3.33Å
18P89.8Confident89.8Confident19 Ų1934 Ų3412%0.12318%0.175CC..EExtended strand (participates in β ladder)trans-68.9138.6178.830.1-34000110.3Y60 W62 A66P18-Y60 WeakPolarHBondContact CD-OH 3.18Å; P18-W62 HydrophobicContact CB-CB 4.5Å; P18-W62 HydrophobicContact CB-CD2 4.25Å; P18-W62 HydrophobicContact CB-CG 3.79Å; P18-W62 HydrophobicContact CG-CG 4.34Å; P18-A66 WeakPolarHBondContact CG-O 3.38Å
19I87.7Confident90Very high24 Ų2426.3 Ų26.312%0.12314%0.139CC..EExtended strand (participates in β ladder)trans-115.882.6166.2-54.6177.6000104.3S106 G107 T109 L570I19-S106 CarbonylContact O-C 3.53Å; I19-S106 WeakPolarHBondContact O-CA 3.41Å; I19-S106 WeakPolarHBondContact O-CB 3.44Å; I19-G107 PolarHBondContact N-O 3.02Å; I19-G107 PolarHBondContact O-N 2.87Å; I19-T109 WeakPolarHBondContact CD1-OG1 3.36Å; I19-L570 HydrophobicContact CG2-CD2 4.21Å
20A84.5Confident90.1Very high13 Ų1320 Ų2011%0.10711%0.11CC..  trans-158.3154.9-176.400000110.4V25 L28 W62A20-V25 HydrophobicContact CB-CB 4.14Å; A20-V25 HydrophobicContact CB-CG1 4.38Å; A20-V25 HydrophobicContact CB-CG2 4.18Å; A20-L28 HydrophobicContact CB-CD2 3.91Å; A20-W62 HydrophobicContact CB-CD2 4.18Å; A20-W62 HydrophobicContact CB-CE3 3.87Å; A20-W62 HydrophobicContact CB-CH2 3.43Å; A20-W62 VanDerWaalsContact CB-CH2 3.43Å; A20-W62 HydrophobicContact CB-CZ2 3.67Å; A20-W62 HydrophobicContact CB-CZ3 3.53Å; A20-W62 WeakPolarHBondContact O-CZ2 3.4Å
21Q81.5Confident90.1Very high13 Ų1316.9 Ų16.96%0.0619%0.089CC..  trans-136.1142.8172.7-72.9171.1-15.100108.8S23 R24 V25 N65 A614Q21-S23 PolarHBondContact O-N 3.39Å; Q21-S23 VanDerWaalsContact O-N 3.16Å; Q21-R24 PolarHBondContact O-N 2.93Å; Q21-V25 PolarHBondContact O-N 2.83Å; Q21-N65 WeakPolarHBondContact CA-OD1 3.31Å; Q21-A614 PolarHBondContact OE1-O 3.43Å
22V79.1Confident89.9Confident12 Ų1216.8 Ų16.87%0.0739%0.087CC..THydrogen-bonded Turntrans-62-22.8-177.370.80000113.9R24 V25 N65 N95 I291V22-R24 PolarHBondContact O-N 2.91Å; V22-V25 WeakPolarHBondContact CA-O 3.36Å; V22-N65 PolarHBondContact N-OD1 3.14Å; V22-N95 PolarHBondContact O-ND2 3.21Å; V22-I291 HydrophobicContact CG1-CD1 3.55Å; V22-I291 HydrophobicContact CG1-CG1 4.03Å
23S81Confident89.7Confident4 Ų415.1 Ų15.13%0.0288%0.081CC..THydrogen-bonded Turntrans-62.3-25.5171.447.30000113.2Q21 F295 A613 A614Q21-S23 PolarHBondContact O-N 3.39Å; Q21-S23 VanDerWaalsContact O-N 3.16Å; S23-F295 WeakPolarHBondContact O-CB 3.34Å; S23-A613 WeakPolarHBondContact CB-O 3.32Å; S23-A614 PolarHBondContact OG-O 3.07Å
24R88Confident89.4Confident0 Ų016.4 Ų16.40%09%0.09CC..THydrogen-bonded Turntrans-112.1-48.7-176.4-60.8-176.1-69.2146.9-3.9111.4Q21 V22 Y94 N95 F98 D104 S106 F295 L570Q21-R24 PolarHBondContact O-N 2.93Å; V22-R24 PolarHBondContact O-N 2.91Å; R24-Y94 WeakPolarHBondContact O-CA 3.47Å; R24-Y94 WeakPolarHBondContact O-CD1 3.47Å; R24-N95 PolarHBondContact O-N 3.05Å; R24-F98 HydrophobicContact CB-CE1 4.07Å; R24-F98 HydrophobicContact CB-CZ 4.05Å; R24-F98 HydrophobicContact CG-CE1 4.28Å; R24-F98 HydrophobicContact CG-CZ 4.42Å; R24-D104 WeakPolarHBondContact CD-OD1 3.35Å; R24-D104 IonicContact CZ-OD1 3.98Å; R24-D104 IonicContact NE-OD1 2.78Å; R24-D104 IonicContact NH1-OD1 3.34Å; R24-D104 PolarHBondContact NH1-OD1 2.71Å; R24-S106 PolarHBondContact NH1-OG 3.02Å; R24-F295 HydrophobicContact CG-CB 4.16Å; R24-F295 HydrophobicContact CG-CD1 3.46Å; R24-F295 VanDerWaalsContact CG-CD1 3.46Å; R24-F295 HydrophobicContact CG-CD2 4.17Å; R24-F295 HydrophobicContact CG-CE1 3.77Å; R24-F295 HydrophobicContact CG-CE2 4.47Å; R24-F295 HydrophobicContact CG-CG 3.65Å; R24-F295 HydrophobicContact CG-CZ 4.28Å; R24-L570 PolarHBondContact NH1-O 3.1Å
25V88.6Confident88.7Confident0 Ų022.1 Ų22.10%011%0.111CC..EExtended strand (participates in β ladder)trans-112.8122.8-171.8175.70000110A20 Q21 V22 H27 L28 W62 M92 Y94A20-V25 HydrophobicContact CB-CB 4.14Å; A20-V25 HydrophobicContact CB-CG1 4.38Å; A20-V25 HydrophobicContact CB-CG2 4.18Å; Q21-V25 PolarHBondContact O-N 2.83Å; V22-V25 WeakPolarHBondContact CA-O 3.36Å; V25-H27 WeakPolarHBondContact CG1-O 3.46Å; V25-L28 HydrophobicContact CG1-CB 4.45Å; V25-W62 HydrophobicContact CB-CZ3 4.1Å; V25-W62 HydrophobicContact CG1-CE3 4.29Å; V25-W62 HydrophobicContact CG1-CZ3 3.86Å; V25-M92 HydrophobicContact CB-SD 4.04Å; V25-M92 HydrophobicContact CG1-SD 3.3Å; V25-M92 WeakPolarHBondContact CG1-SD 3.08Å; V25-M92 HydrophobicContact CG2-CE 4.45Å; V25-M92 HydrophobicContact CG2-SD 3.51Å; V25-M92 VanDerWaalsContact CG2-SD 3.51Å; V25-Y94 HydrophobicContact CG2-CD1 4.18Å; V25-Y94 HydrophobicContact CG2-CE1 4.18Å
26H85.2Confident88.1Confident59 Ų5927 Ų2727%0.27314%0.138SC..EExtended strand (participates in β ladder)trans-71.5-52173-179.6-113.1000110.8H93 N95H26-H93 WeakPolarHBondContact CB-O 3.39Å; H26-H93 PolarHBondContact N-O 2.78Å; H26-H93 AromaticContact ND1-ND1 3.66Å; H26-N95 HydrophobicContact CB-CB 4.31Å
27H87.6Confident87.7Confident48 Ų4827.2 Ų27.222%0.22214%0.139CC..EExtended strand (participates in β ladder)trans-156.2162.4168.960-107000111.5V25 W62 A63 H93V25-H27 WeakPolarHBondContact CG1-O 3.46Å; H27-W62 CarbonylContact C-O 3.4Å; H27-W62 VanDerWaalsContact CA-O 3.23Å; H27-W62 WeakPolarHBondContact CA-O 3.46Å; H27-W62 VanDerWaalsContact CB-O 3.3Å; H27-W62 WeakPolarHBondContact CB-O 3.48Å; H27-A63 HydrophobicContact CB-CB 3.78Å; H27-H93 AromaticContact CE1-CG 3.95Å; H27-H93 AromaticContact CE1-ND1 3.29Å; H27-H93 PolarHBondContact CE1-ND1 2.61Å; H27-H93 VanDerWaalsContact CE1-ND1 3.29Å; H27-H93 PolarHBondContact N-O 2.73Å; H27-H93 AromaticContact ND1-ND1 3.92Å; H27-H93 AromaticContact NE2-ND1 3.79Å; H27-H93 PolarHBondContact O-N 2.75Å
28L91.3Very high87.5Confident0 Ų035.1 Ų35.10%018%0.176CC..EExtended strand (participates in β ladder)trans-134.1150.9168.763.278.2000110.6A20 V25 Y60 A61 W62 L90 Q91 M92 V108A20-L28 HydrophobicContact CB-CD2 3.91Å; V25-L28 HydrophobicContact CG1-CB 4.45Å; L28-Y60 HydrophobicContact CD1-CD1 4.22Å; L28-Y60 HydrophobicContact CD1-CE1 4.02Å; L28-A61 WeakPolarHBondContact O-CA 3.23Å; L28-W62 HydrophobicContact CD1-CB 3.62Å; L28-W62 HydrophobicContact CD1-CG 4.48Å; L28-W62 HydrophobicContact CD2-CE3 4.33Å; L28-W62 HydrophobicContact CG-CB 3.87Å; L28-W62 HydrophobicContact CG-CD2 4.45Å; L28-W62 HydrophobicContact CG-CE3 4.12Å; L28-W62 HydrophobicContact CG-CG 4.41Å; L28-W62 PolarHBondContact N-O 3Å; L28-W62 PolarHBondContact O-N 3.24Å; L28-L90 HydrophobicContact CB-CD1 4.06Å; L28-L90 HydrophobicContact CD1-CD1 4.19Å; L28-Q91 CarbonylContact C-O 3.58Å; L28-Q91 WeakPolarHBondContact CA-O 3.25Å; L28-M92 HydrophobicContact CB-CE 3.88Å; L28-M92 HydrophobicContact CB-SD 3.8Å; L28-M92 HydrophobicContact CD2-CE 3.8Å; L28-M92 HydrophobicContact CD2-SD 4.35Å; L28-V108 HydrophobicContact CD1-CG2 3.24Å; L28-V108 HydrophobicContact CD2-CG2 3.97Å; L28-V108 HydrophobicContact CG-CG2 4.27Å
29I91.9Very high87.4Confident24 Ų2436.2 Ų36.212%0.12318%0.183CC..EExtended strand (participates in β ladder)trans-138.5131.5179.9-51.8176.8000108.5F31 I58 Y60 A61 L90 Q91I29-F31 HydrophobicContact CB-CD2 4.11Å; I29-F31 HydrophobicContact CB-CE2 3.5Å; I29-F31 HydrophobicContact CB-CZ 3.9Å; I29-F31 HydrophobicContact CD1-CE2 4.4Å; I29-F31 HydrophobicContact CD1-CZ 4.08Å; I29-F31 HydrophobicContact CG2-CD1 4.19Å; I29-F31 HydrophobicContact CG2-CD2 3.77Å; I29-F31 HydrophobicContact CG2-CE1 3.84Å; I29-F31 HydrophobicContact CG2-CE2 3.36Å; I29-F31 HydrophobicContact CG2-CG 4.21Å; I29-F31 HydrophobicContact CG2-CZ 3.42Å; I29-F31 VanDerWaalsContact CG2-CZ 3.42Å; I29-I58 HydrophobicContact CG2-CG1 4.27Å; I29-I58 HydrophobicContact CG2-CG2 4.16Å; I29-Y60 CarbonylContact C-O 3.34Å; I29-Y60 VanDerWaalsContact CA-O 3.31Å; I29-Y60 WeakPolarHBondContact CA-O 3.37Å; I29-Y60 WeakPolarHBondContact CG2-O 3.43Å; I29-A61 HydrophobicContact CG1-CB 4.16Å; I29-A61 HydrophobicContact CG2-CB 4.42Å; I29-L90 CarbonylContact O-C 3.56Å; I29-L90 WeakPolarHBondContact O-CA 3.35Å; I29-Q91 PolarHBondContact N-O 3.21Å; I29-Q91 PolarHBondContact O-N 2.81Å
30V94.6Very high87.4Confident6 Ų639.9 Ų39.94%0.03621%0.208CC..EExtended strand (participates in β ladder)trans-98.8119.7171.4-177.50000107.9L59 Y60 V89 L90 V108V30-L59 HydrophobicContact CG1-CB 4.43Å; V30-L59 HydrophobicContact CG1-CD1 4.48Å; V30-L59 WeakPolarHBondContact O-CB 3.1Å; V30-L59 PolarHBondContact O-N 3.34Å; V30-Y60 HydrophobicContact CG2-CD1 4.16Å; V30-Y60 PolarHBondContact N-O 3.48Å; V30-Y60 PolarHBondContact O-N 2.68Å; V30-V89 WeakPolarHBondContact CA-O 3.33Å; V30-L90 HydrophobicContact CG2-CD1 4.11Å; V30-V108 HydrophobicContact CG2-CB 4.13Å; V30-V108 HydrophobicContact CG2-CG1 4.39Å; V30-V108 HydrophobicContact CG2-CG2 3.89Å
31F93.3Very high87.6Confident13 Ų1342 Ų426%0.05722%0.223CC..EExtended strand (participates in β ladder)trans-108.4153.1177.9-63.1-88.9000111.6I29 V50 P56 G57 I58 L88 V89 Q91I29-F31 HydrophobicContact CB-CD2 4.11Å; I29-F31 HydrophobicContact CB-CE2 3.5Å; I29-F31 HydrophobicContact CB-CZ 3.9Å; I29-F31 HydrophobicContact CD1-CE2 4.4Å; I29-F31 HydrophobicContact CD1-CZ 4.08Å; I29-F31 HydrophobicContact CG2-CD1 4.19Å; I29-F31 HydrophobicContact CG2-CD2 3.77Å; I29-F31 HydrophobicContact CG2-CE1 3.84Å; I29-F31 HydrophobicContact CG2-CE2 3.36Å; I29-F31 HydrophobicContact CG2-CG 4.21Å; I29-F31 HydrophobicContact CG2-CZ 3.42Å; I29-F31 VanDerWaalsContact CG2-CZ 3.42Å; F31-V50 HydrophobicContact CB-CG1 3.99Å; F31-V50 HydrophobicContact CD2-CG1 3.55Å; F31-V50 HydrophobicContact CD2-CG2 4.46Å; F31-V50 HydrophobicContact CE2-CG1 4Å; F31-V50 HydrophobicContact CE2-CG2 4.07Å; F31-V50 HydrophobicContact CG-CG1 3.8Å; F31-V50 HydrophobicContact CZ-CG2 4.28Å; F31-P56 HydrophobicContact CB-CB 4.2Å; F31-P56 HydrophobicContact CD1-CB 3.59Å; F31-P56 HydrophobicContact CD1-CG 4.11Å; F31-P56 HydrophobicContact CE1-CB 4.15Å; F31-P56 HydrophobicContact CE1-CG 4.15Å; F31-P56 HydrophobicContact CG-CB 4.14Å; F31-G57 CarbonylContact C-O 3.42Å; F31-G57 WeakPolarHBondContact CA-O 3.49Å; F31-I58 HydrophobicContact CD1-CB 4.48Å; F31-I58 HydrophobicContact CD1-CG1 3.56Å; F31-I58 HydrophobicContact CE1-CD1 3.95Å; F31-I58 HydrophobicContact CE1-CG1 3.29Å; F31-I58 HydrophobicContact CZ-CG1 4.28Å; F31-L88 CarbonylContact O-C 3.46Å; F31-L88 WeakPolarHBondContact O-CA 3.47Å; F31-V89 HydrophobicContact CB-CB 4.42Å; F31-V89 PolarHBondContact N-O 2.78Å; F31-V89 PolarHBondContact O-N 2.84Å; F31-Q91 HydrophobicContact CD2-CB 4.17Å; F31-Q91 HydrophobicContact CE2-CB 3.69Å
32S93Very high87.9Confident9 Ų948.4 Ų48.46%0.06325%0.253CS..EExtended strand (participates in β ladder)trans-101.4126166.461.30000110.1G57 Y87S32-G57 PolarHBondContact N-O 3.14Å; S32-G57 PolarHBondContact O-N 3.45Å; S32-G57 WeakPolarHBondContact OG-CA 3.29Å; S32-G57 PolarHBondContact OG-O 3.24Å; S32-Y87 WeakPolarHBondContact CA-O 3.26Å
33C92.6Very high88.4Confident2 Ų251.5 Ų51.51%0.01427%0.271CS..EExtended strand (participates in β ladder)trans-112.9153.4169.9-48.20000110.6F37 C51 D86 Y87 V89C33-F37 HydrophobicContact CB-CB 3.71Å; C33-F37 HydrophobicContact CB-CD1 3.45Å; C33-F37 VanDerWaalsContact CB-CD1 3.45Å; C33-F37 HydrophobicContact CB-CE1 4.23Å; C33-F37 HydrophobicContact CB-CG 3.67Å; C33-C51 WeakPolarHBondContact CA-SG 3.37Å; C33-C51 HydrophobicContact CB-CB 3.65Å; C33-C51 WeakPolarHBondContact CB-SG 3.48Å; C33-C51 VanDerWaalsContact SG-CA 3.59Å; C33-C51 WeakPolarHBondContact SG-CB 3.4Å; C33-C51 CovalentContact SG-SG 2.01Å; C33-C51 PolarHBondContact SG-SG 2.65Å; C33-D86 PolarHBondContact O-N 3.31Å; C33-Y87 PolarHBondContact N-O 2.88Å; C33-Y87 PolarHBondContact O-N 2.98Å; C33-V89 WeakPolarHBondContact SG-CG2 3.36Å
34S89.6Confident88.9Confident28 Ų2852.5 Ų52.520%0.19627%0.274CS..  trans-83.5-176.8-177.295.80000112.2N36 F37 E54S34-N36 VanDerWaalsContact C-N 3.32Å; S34-N36 PolarHBondContact O-N 3.08Å; S34-N36 PolarHBondContact OG-N 2.94Å; S34-F37 WeakPolarHBondContact O-CB 3.45Å; S34-F37 PolarHBondContact O-N 3.42Å; S34-E54 VanDerWaalsContact CB-OE2 3.25Å; S34-E54 WeakPolarHBondContact CB-OE2 3.48Å; S34-E54 PolarHBondContact OG-OE1 2.68Å; S34-E54 PolarHBondContact OG-OE2 3.38Å
35K81.1Confident89Confident161 Ų16155.8 Ų55.870%0.731%0.308SS*.THydrogen-bonded Turntrans-62.7-30.1178.5-161.9174.2177.5178.80114.9F37 D86K35-F37 PolarHBondContact O-N 3.48Å; K35-D86 WeakPolarHBondContact CA-OD2 3.48Å; K35-D86 VanDerWaalsContact CB-OD2 3.28Å; K35-D86 WeakPolarHBondContact CB-OD2 3.33Å; K35-D86 PolarHBondContact N-OD2 3.3Å
36N83.4Confident88.8Confident128 Ų12856 Ų5668%0.68431%0.309SS*.THydrogen-bonded Turntrans-83.5-2.3-178.4-33.6-61.1000112.4S34 E38 E54S34-N36 VanDerWaalsContact C-N 3.32Å; S34-N36 PolarHBondContact O-N 3.08Å; S34-N36 PolarHBondContact OG-N 2.94Å; N36-E38 PolarHBondContact O-N 2.83Å; N36-E54 VanDerWaalsContact CB-OE1 3.27Å; N36-E54 WeakPolarHBondContact CB-OE1 3.5Å; N36-E54 PolarHBondContact ND2-OE1 3.32Å
37F87Confident88.4Confident6 Ų661.8 Ų61.83%0.02634%0.337CS..  trans-74.9119.6173174.1-118.1000110.7C33 S34 K35 P39 W44 C51 Y87 V89C33-F37 HydrophobicContact CB-CB 3.71Å; C33-F37 HydrophobicContact CB-CD1 3.45Å; C33-F37 VanDerWaalsContact CB-CD1 3.45Å; C33-F37 HydrophobicContact CB-CE1 4.23Å; C33-F37 HydrophobicContact CB-CG 3.67Å; S34-F37 WeakPolarHBondContact O-CB 3.45Å; S34-F37 PolarHBondContact O-N 3.42Å; K35-F37 PolarHBondContact O-N 3.48Å; F37-P39 HydrophobicContact CE1-CB 3.93Å; F37-P39 HydrophobicContact CE1-CG 4.37Å; F37-P39 HydrophobicContact CZ-CB 3.8Å; F37-W44 HydrophobicContact CE1-CH2 4.3Å; F37-W44 AromaticContact CZ-CH2 3.8Å; F37-W44 HydrophobicContact CZ-CH2 3.8Å; F37-W44 AromaticContact CZ-CZ2 3.7Å; F37-W44 HydrophobicContact CZ-CZ2 3.7Å; F37-C51 VanDerWaalsContact CD2-CA 3.49Å; F37-C51 HydrophobicContact CD2-CB 4.2Å; F37-C51 WeakPolarHBondContact CD2-O 3.48Å; F37-C51 VanDerWaalsContact CE2-C 3.46Å; F37-C51 HydrophobicContact CG-CB 4.39Å; F37-Y87 HydrophobicContact CD1-CD1 4.29Å; F37-Y87 HydrophobicContact CD1-CD2 4.16Å; F37-Y87 AromaticContact CD1-CG 3.87Å; F37-Y87 HydrophobicContact CD1-CG 3.87Å; F37-Y87 HydrophobicContact CE1-CD1 4.47Å; F37-Y87 HydrophobicContact CE1-CG 4.43Å; F37-Y87 WeakPolarHBondContact O-CE2 3.39Å; F37-V89 HydrophobicContact CD1-CG2 4.47Å; F37-V89 HydrophobicContact CE1-CG2 3.67Å; F37-V89 HydrophobicContact CZ-CG2 4.23Å
38E86.9Confident87.6Confident169 Ų16964.5 Ų64.579%0.7936%0.361SS*.  trans-110.3112.5168.7-68.2-174.3171.700109N36N36-E38 PolarHBondContact O-N 2.83Å
39P87.6Confident87.1Confident41 Ų4168.6 Ų68.627%0.26638%0.383SS..  trans-66.3135.8178.325.6-32.1000110.5F37 S41 W44 Y87F37-P39 HydrophobicContact CE1-CB 3.93Å; F37-P39 HydrophobicContact CE1-CG 4.37Å; F37-P39 HydrophobicContact CZ-CB 3.8Å; P39-S41 PolarHBondContact O-N 3.45Å; P39-W44 HydrophobicContact CB-CE3 4.45Å; P39-W44 HydrophobicContact CB-CH2 4.08Å; P39-W44 HydrophobicContact CB-CZ3 3.86Å; P39-Y87 HydrophobicContact CG-CE1 4.03Å
40P88.1Confident87Confident101 Ų10167.7 Ų67.766%0.65638%0.378SS*.SBendtrans-60.7-28.5-179.5-23.832.9000114.2W44P40-W44 HydrophobicContact CG-CG 4.18Å
41S88.5Confident86.8Confident58 Ų5867.5 Ų67.541%0.40638%0.377SS..SBendtrans-164.8174.8-179.551.60000108.7P39 V43P39-S41 PolarHBondContact O-N 3.45Å; S41-V43 PolarHBondContact O-N 3.45Å; S41-V43 VanDerWaalsContact OG-C 3.26Å; S41-V43 PolarHBondContact OG-O 3.13Å
42E86.7Confident86.4Confident148 Ų14868.2 Ų68.269%0.69239%0.388SS*.SBendtrans-59.4-36.2173.7-174.9177.4-172.800112.1H3 G4H3-E42 WeakPolarHBondContact CA-O 3.16Å; H3-E42 IonicContact CE1-OE1 2.85Å; H3-E42 PolarHBondContact ND1-O 3.46Å; G4-E42 PolarHBondContact N-O 2.75Å
43V90.1Very high85.8Confident76 Ų7678.6 Ų78.646%0.46143%0.428SS..EExtended strand (participates in β ladder)trans-135.8129.3176-179.40000109.8M1 C2 H3 S41M1-V43 HydrophobicContact SD-CG1 4.44Å; C2-V43 VanDerWaalsContact O-CA 3.25Å; C2-V43 WeakPolarHBondContact O-CA 3Å; H3-V43 HydrophobicContact CB-CG2 4.38Å; S41-V43 PolarHBondContact O-N 3.45Å; S41-V43 VanDerWaalsContact OG-C 3.26Å; S41-V43 PolarHBondContact OG-O 3.13Å
44W92Very high85.2Confident25 Ų2581.1 Ų81.110%0.09544%0.439CS..EExtended strand (participates in β ladder)trans-139.9162.9179.270108.4000113.3M1 C2 F37 P39 P40 C46 V50 V89M1-W44 CarbonylContact C-O 3.59Å; M1-W44 WeakPolarHBondContact CA-O 3.28Å; C2-W44 HydrophobicContact CB-CD2 3.91Å; C2-W44 HydrophobicContact CB-CE3 4.21Å; C2-W44 HydrophobicContact CB-CH2 3.79Å; C2-W44 HydrophobicContact CB-CZ2 3.46Å; C2-W44 VanDerWaalsContact CB-CZ2 3.46Å; C2-W44 HydrophobicContact CB-CZ3 4.17Å; C2-W44 PolarHBondContact N-O 2.76Å; C2-W44 PolarHBondContact O-N 2.99Å; F37-W44 HydrophobicContact CE1-CH2 4.3Å; F37-W44 AromaticContact CZ-CH2 3.8Å; F37-W44 HydrophobicContact CZ-CH2 3.8Å; F37-W44 AromaticContact CZ-CZ2 3.7Å; F37-W44 HydrophobicContact CZ-CZ2 3.7Å; P39-W44 HydrophobicContact CB-CE3 4.45Å; P39-W44 HydrophobicContact CB-CH2 4.08Å; P39-W44 HydrophobicContact CB-CZ3 3.86Å; P40-W44 HydrophobicContact CG-CG 4.18Å; W44-C46 HydrophobicContact CG-CB 4.46Å; W44-C46 VanDerWaalsContact NE1-CB 3.27Å; W44-V50 WeakPolarHBondContact CZ2-O 3.24Å; W44-V89 HydrophobicContact CH2-CG1 3.68Å; W44-V89 HydrophobicContact CH2-CG2 4.07Å; W44-V89 HydrophobicContact CZ2-CG1 3.84Å
45G89.7Confident84.8Confident69 Ų6985.2 Ų85.271%0.71146%0.455SS*.  trans-77121165.400000109.6
46C85.5Confident85Confident4 Ų479.2 Ų79.23%0.02743%0.433CS..  trans-130.522.5-165.365.10000114.1M1 C2 W44 S48 L49M1-C46 VanDerWaalsContact C-SG 3.52Å; C2-C46 HydrophobicContact CB-CB 3.47Å; C2-C46 VanDerWaalsContact CB-CB 3.47Å; C2-C46 WeakPolarHBondContact CB-SG 3.34Å; C2-C46 PolarHBondContact N-SG 2.9Å; C2-C46 VanDerWaalsContact N-SG 3.35Å; C2-C46 WeakPolarHBondContact SG-CB 3.27Å; C2-C46 CovalentContact SG-SG 2.01Å; C2-C46 PolarHBondContact SG-SG 3.27Å; W44-C46 HydrophobicContact CG-CB 4.46Å; W44-C46 VanDerWaalsContact NE1-CB 3.27Å; C46-S48 VanDerWaalsContact C-N 3.28Å; C46-S48 PolarHBondContact O-N 2.82Å; C46-L49 PolarHBondContact O-N 2.96Å
47E76.1Confident85.2Confident181 Ų18173.6 Ų73.685%0.84641%0.405SS*.SBendtrans-29.6-60.4-170.2-64.4-176.6174.800113.6
48S70.1Confident85.3Confident105 Ų10574.9 Ų74.973%0.73441%0.412SS*.SBendtrans-110.6-22.2176.852.90000115.4C46 V50C46-S48 VanDerWaalsContact C-N 3.28Å; C46-S48 PolarHBondContact O-N 2.82Å; S48-V50 PolarHBondContact O-N 2.87Å
49L82Confident85.5Confident86 Ų8667.2 Ų67.245%0.4538%0.376SS..  trans-104.966.1-174.6-61.2174.5000111.7C46 G52C46-L49 PolarHBondContact O-N 2.96Å; L49-G52 WeakPolarHBondContact CD2-O 3.32Å
50V88.8Confident85.8Confident6 Ų665.3 Ų65.34%0.03636%0.364CS..THydrogen-bonded Turntrans-65.9-43.3-179.4178.70000112F31 W44 S48 P56 V89F31-V50 HydrophobicContact CB-CG1 3.99Å; F31-V50 HydrophobicContact CD2-CG1 3.55Å; F31-V50 HydrophobicContact CD2-CG2 4.46Å; F31-V50 HydrophobicContact CE2-CG1 4Å; F31-V50 HydrophobicContact CE2-CG2 4.07Å; F31-V50 HydrophobicContact CG-CG1 3.8Å; F31-V50 HydrophobicContact CZ-CG2 4.28Å; W44-V50 WeakPolarHBondContact CZ2-O 3.24Å; S48-V50 PolarHBondContact O-N 2.87Å; V50-P56 HydrophobicContact CB-CB 4.31Å; V50-P56 HydrophobicContact CB-CG 4.42Å; V50-P56 HydrophobicContact CG1-CB 4.42Å; V50-V89 HydrophobicContact CG1-CB 4.08Å; V50-V89 HydrophobicContact CG1-CG1 3.67Å
51C90.7Very high85.8Confident2 Ų260.6 Ų60.61%0.01433%0.333CS..BIsolated β-bridgetrans-112.134.7176.8-600000111.3C33 F37 Y53 E54 P56C33-C51 WeakPolarHBondContact CA-SG 3.37Å; C33-C51 HydrophobicContact CB-CB 3.65Å; C33-C51 WeakPolarHBondContact CB-SG 3.48Å; C33-C51 VanDerWaalsContact SG-CA 3.59Å; C33-C51 WeakPolarHBondContact SG-CB 3.4Å; C33-C51 CovalentContact SG-SG 2.01Å; C33-C51 PolarHBondContact SG-SG 2.65Å; F37-C51 VanDerWaalsContact CD2-CA 3.49Å; F37-C51 HydrophobicContact CD2-CB 4.2Å; F37-C51 WeakPolarHBondContact CD2-O 3.48Å; F37-C51 VanDerWaalsContact CE2-C 3.46Å; F37-C51 HydrophobicContact CG-CB 4.39Å; C51-Y53 PolarHBondContact O-N 3.27Å; C51-E54 HydrophobicContact CB-CB 4.22Å; C51-E54 PolarHBondContact O-N 3.41Å; C51-P56 HydrophobicContact CB-CB 4.31Å; C51-P56 VanDerWaalsContact SG-CA 3.6Å; C51-P56 WeakPolarHBondContact SG-CB 3.31Å
52G84.4Confident85.8Confident28 Ų2858 Ų5829%0.28931%0.314SS..THydrogen-bonded Turntrans65.4-132.8-169.700000110.8L49 E54L49-G52 WeakPolarHBondContact CD2-O 3.32Å; G52-E54 VanDerWaalsContact C-N 3.29Å
53Y80.6Confident85.6Confident227 Ų22751.5 Ų51.589%0.8929%0.286SS*.THydrogen-bonded Turntrans-81.1-6.1176.1-62.7-73.5000113.8C51C51-Y53 PolarHBondContact O-N 3.27Å
54E80.8Confident84.7Confident54 Ų5449.7 Ų49.725%0.25227%0.271SS..BIsolated β-bridgetrans-80.8145.5177.8-59.9-166.2152.200111.4S34 N36 C51 G52 P56S34-E54 VanDerWaalsContact CB-OE2 3.25Å; S34-E54 WeakPolarHBondContact CB-OE2 3.48Å; S34-E54 PolarHBondContact OG-OE1 2.68Å; S34-E54 PolarHBondContact OG-OE2 3.38Å; N36-E54 VanDerWaalsContact CB-OE1 3.27Å; N36-E54 WeakPolarHBondContact CB-OE1 3.5Å; N36-E54 PolarHBondContact ND2-OE1 3.32Å; C51-E54 HydrophobicContact CB-CB 4.22Å; C51-E54 PolarHBondContact O-N 3.41Å; G52-E54 VanDerWaalsContact C-N 3.29Å; E54-P56 VanDerWaalsContact O-CD 3.3Å; E54-P56 WeakPolarHBondContact O-CD 3.27Å
55Q79.9Confident83.9Confident115 Ų11550.3 Ų50.354%0.53728%0.276SS..PPolyproline II helixtrans-68.8118.3175.2-16770.821.600110.2Y257Q55-Y257 HydrophobicContact CG-CD1 4.28Å; Q55-Y257 HydrophobicContact CG-CE1 3.96Å
56P86.2Confident83.2Confident34 Ų3447.1 Ų47.122%0.22124%0.243CC..PPolyproline II helixtrans-72.6137.417932.1-36.6000110.7F31 V50 C51 E54F31-P56 HydrophobicContact CB-CB 4.2Å; F31-P56 HydrophobicContact CD1-CB 3.59Å; F31-P56 HydrophobicContact CD1-CG 4.11Å; F31-P56 HydrophobicContact CE1-CB 4.15Å; F31-P56 HydrophobicContact CE1-CG 4.15Å; F31-P56 HydrophobicContact CG-CB 4.14Å; V50-P56 HydrophobicContact CB-CB 4.31Å; V50-P56 HydrophobicContact CB-CG 4.42Å; V50-P56 HydrophobicContact CG1-CB 4.42Å; C51-P56 HydrophobicContact CB-CB 4.31Å; C51-P56 VanDerWaalsContact SG-CA 3.6Å; C51-P56 WeakPolarHBondContact SG-CB 3.31Å; E54-P56 VanDerWaalsContact O-CD 3.3Å; E54-P56 WeakPolarHBondContact O-CD 3.27Å
57G87.7Confident82.8Confident10 Ų1048.5 Ų48.510%0.10325%0.252CS..EExtended strand (participates in β ladder)trans-85.7130.1168.200000110.3F31 S32F31-G57 CarbonylContact C-O 3.42Å; F31-G57 WeakPolarHBondContact CA-O 3.49Å; S32-G57 PolarHBondContact N-O 3.14Å; S32-G57 PolarHBondContact O-N 3.45Å; S32-G57 WeakPolarHBondContact OG-CA 3.29Å; S32-G57 PolarHBondContact OG-O 3.24Å
58I88.6Confident83.2Confident34 Ų3441.2 Ų41.217%0.17422%0.221CC..EExtended strand (participates in β ladder)trans-83.4121.9175.5-70.5164.4000108.7I29 F31 V123 Y239I29-I58 HydrophobicContact CG2-CG1 4.27Å; I29-I58 HydrophobicContact CG2-CG2 4.16Å; F31-I58 HydrophobicContact CD1-CB 4.48Å; F31-I58 HydrophobicContact CD1-CG1 3.56Å; F31-I58 HydrophobicContact CE1-CD1 3.95Å; F31-I58 HydrophobicContact CE1-CG1 3.29Å; F31-I58 HydrophobicContact CZ-CG1 4.28Å; I58-V123 VanDerWaalsContact O-CB 3.25Å; I58-V123 WeakPolarHBondContact O-CB 3.44Å; I58-V123 WeakPolarHBondContact O-CG2 3.44Å; I58-Y239 HydrophobicContact CB-CE1 4.47Å; I58-Y239 HydrophobicContact CD1-CE1 3.52Å; I58-Y239 HydrophobicContact CG2-CE1 4.45Å
59L92.5Very high84.2Confident8 Ų837 Ų374%0.04219%0.19CC..EExtended strand (participates in β ladder)trans-97.4-47.1173.8-61.4-178.2000110.6I13 F16 V30 V77 I85 L88 Y241I13-L59 HydrophobicContact CD1-CD1 4.44Å; F16-L59 HydrophobicContact CE1-CB 4.23Å; F16-L59 HydrophobicContact CZ-CB 4.19Å; V30-L59 HydrophobicContact CG1-CB 4.43Å; V30-L59 HydrophobicContact CG1-CD1 4.48Å; V30-L59 WeakPolarHBondContact O-CB 3.1Å; V30-L59 PolarHBondContact O-N 3.34Å; L59-V77 HydrophobicContact CD2-CG1 4Å; L59-I85 HydrophobicContact CD1-CD1 4.36Å; L59-I85 HydrophobicContact CD2-CD1 4.1Å; L59-L88 HydrophobicContact CD1-CD2 3.54Å; L59-Y241 WeakPolarHBondContact O-CE2 3.12Å; L59-Y241 VanDerWaalsContact O-CZ 3.29Å; L59-Y241 PolarHBondContact O-OH 3.22Å
60Y92.5Very high84.6Confident1 Ų139.8 Ų39.80%0.00420%0.199CC..EExtended strand (participates in β ladder)trans-146.8146-175.7175.8-107.8000110.3F16 P18 L28 I29 V30 W62 L69 V108F16-Y60 HydrophobicContact CB-CD1 3.93Å; F16-Y60 HydrophobicContact CB-CD2 3.61Å; F16-Y60 HydrophobicContact CB-CE1 4.07Å; F16-Y60 HydrophobicContact CB-CE2 3.78Å; F16-Y60 HydrophobicContact CB-CG 3.69Å; F16-Y60 HydrophobicContact CD1-CD1 4.08Å; F16-Y60 HydrophobicContact CD1-CD2 4.25Å; F16-Y60 AromaticContact CD1-CG 3.66Å; F16-Y60 HydrophobicContact CD1-CG 3.66Å; F16-Y60 HydrophobicContact CD2-CD2 4.28Å; F16-Y60 HydrophobicContact CD2-CG 4.46Å; F16-Y60 HydrophobicContact CE1-CG 4.41Å; F16-Y60 HydrophobicContact CG-CD1 4.27Å; F16-Y60 AromaticContact CG-CD2 3.81Å; F16-Y60 HydrophobicContact CG-CD2 3.81Å; F16-Y60 HydrophobicContact CG-CE2 4.47Å; F16-Y60 AromaticContact CG-CG 3.69Å; F16-Y60 HydrophobicContact CG-CG 3.69Å; P18-Y60 WeakPolarHBondContact CD-OH 3.18Å; L28-Y60 HydrophobicContact CD1-CD1 4.22Å; L28-Y60 HydrophobicContact CD1-CE1 4.02Å; I29-Y60 CarbonylContact C-O 3.34Å; I29-Y60 VanDerWaalsContact CA-O 3.31Å; I29-Y60 WeakPolarHBondContact CA-O 3.37Å; I29-Y60 WeakPolarHBondContact CG2-O 3.43Å; V30-Y60 HydrophobicContact CG2-CD1 4.16Å; V30-Y60 PolarHBondContact N-O 3.48Å; V30-Y60 PolarHBondContact O-N 2.68Å; Y60-W62 HydrophobicContact CE1-CB 3.82Å; Y60-L69 HydrophobicContact CD2-CB 4.02Å; Y60-L69 HydrophobicContact CD2-CD2 4Å; Y60-L69 HydrophobicContact CE2-CB 3.67Å; Y60-L69 HydrophobicContact CE2-CD2 4.44Å; Y60-V108 HydrophobicContact CD1-CG1 4.21Å; Y60-V108 HydrophobicContact CD1-CG2 4.12Å; Y60-V108 HydrophobicContact CE1-CG1 4.2Å; Y60-V108 HydrophobicContact CE1-CG2 4.03Å
61A88.6Confident84.9Confident1 Ų140 Ų401%0.00820%0.199CC..EExtended strand (participates in β ladder)trans-138.7141.117400000108.6L28 I29L28-A61 WeakPolarHBondContact O-CA 3.23Å; I29-A61 HydrophobicContact CG1-CB 4.16Å; I29-A61 HydrophobicContact CG2-CB 4.42Å
62W87.4Confident85.1Confident4 Ų442.4 Ų42.42%0.01522%0.215CC..EExtended strand (participates in β ladder)trans-135.7135.3179175.998.4000108.9P18 A20 V25 H27 L28 Y60 N65 A66P18-W62 HydrophobicContact CB-CB 4.5Å; P18-W62 HydrophobicContact CB-CD2 4.25Å; P18-W62 HydrophobicContact CB-CG 3.79Å; P18-W62 HydrophobicContact CG-CG 4.34Å; A20-W62 HydrophobicContact CB-CD2 4.18Å; A20-W62 HydrophobicContact CB-CE3 3.87Å; A20-W62 HydrophobicContact CB-CH2 3.43Å; A20-W62 VanDerWaalsContact CB-CH2 3.43Å; A20-W62 HydrophobicContact CB-CZ2 3.67Å; A20-W62 HydrophobicContact CB-CZ3 3.53Å; A20-W62 WeakPolarHBondContact O-CZ2 3.4Å; V25-W62 HydrophobicContact CB-CZ3 4.1Å; V25-W62 HydrophobicContact CG1-CE3 4.29Å; V25-W62 HydrophobicContact CG1-CZ3 3.86Å; H27-W62 CarbonylContact C-O 3.4Å; H27-W62 VanDerWaalsContact CA-O 3.23Å; H27-W62 WeakPolarHBondContact CA-O 3.46Å; H27-W62 VanDerWaalsContact CB-O 3.3Å; H27-W62 WeakPolarHBondContact CB-O 3.48Å; L28-W62 HydrophobicContact CD1-CB 3.62Å; L28-W62 HydrophobicContact CD1-CG 4.48Å; L28-W62 HydrophobicContact CD2-CE3 4.33Å; L28-W62 HydrophobicContact CG-CB 3.87Å; L28-W62 HydrophobicContact CG-CD2 4.45Å; L28-W62 HydrophobicContact CG-CE3 4.12Å; L28-W62 HydrophobicContact CG-CG 4.41Å; L28-W62 PolarHBondContact N-O 3Å; L28-W62 PolarHBondContact O-N 3.24Å; Y60-W62 HydrophobicContact CE1-CB 3.82Å; W62-N65 VanDerWaalsContact CZ2-CA 3.41Å; W62-A66 VanDerWaalsContact CD1-CB 3.48Å; W62-A66 HydrophobicContact CG-CB 4.27Å; W62-A66 VanDerWaalsContact NE1-N 3.2Å; W62-A66 PolarHBondContact NE1-O 3.11Å
63A82.6Confident85.5Confident11 Ų1149.8 Ų49.89%0.09124%0.242CC..EExtended strand (participates in β ladder)trans-147.1161.8163.400000109H27 N65 A66 Q193H27-A63 HydrophobicContact CB-CB 3.78Å; A63-N65 PolarHBondContact O-N 3.11Å; A63-A66 PolarHBondContact O-N 3.12Å; A63-Q193 HydrophobicContact CB-CB 3.92Å; A63-Q193 HydrophobicContact CB-CG 4.33Å; A63-Q193 PolarHBondContact N-O 3.42Å
64R72.4Confident86.2Confident39 Ų3941.6 Ų41.615%0.14722%0.218CC..THydrogen-bonded Turntrans55.351.6166.6-65.6161.9166.3-163.4-0.9113.4A66 Q190 P192 A288R64-A66 VanDerWaalsContact C-N 3.3Å; R64-A66 PolarHBondContact O-N 2.7Å; R64-Q190 PolarHBondContact NH1-O 3.39Å; R64-P192 HydrophobicContact CB-CB 4.31Å; R64-A288 PolarHBondContact NE-O 3.11Å; R64-A288 VanDerWaalsContact NE-O 3.15Å; R64-A288 VanDerWaalsContact NH1-CB 3.33Å; R64-A288 PolarHBondContact NH2-O 3.37Å
65N74.8Confident87Confident37 Ų3739.4 Ų39.420%0.19821%0.208CC..THydrogen-bonded Turntrans6130173.1-65.2-17.7000115.9Q21 V22 W62 A63 A618Q21-N65 WeakPolarHBondContact CA-OD1 3.31Å; V22-N65 PolarHBondContact N-OD1 3.14Å; W62-N65 VanDerWaalsContact CZ2-CA 3.41Å; A63-N65 PolarHBondContact O-N 3.11Å; N65-A618 HydrophobicContact CB-CB 3.89Å
66A74.7Confident87.8Confident3 Ų333.9 Ų33.93%0.02518%0.182CC..PPolyproline II helixtrans-60138.7176.700000114P18 W62 A63 R64 W194P18-A66 WeakPolarHBondContact CG-O 3.38Å; W62-A66 VanDerWaalsContact CD1-CB 3.48Å; W62-A66 HydrophobicContact CG-CB 4.27Å; W62-A66 VanDerWaalsContact NE1-N 3.2Å; W62-A66 PolarHBondContact NE1-O 3.11Å; A63-A66 PolarHBondContact O-N 3.12Å; R64-A66 VanDerWaalsContact C-N 3.3Å; R64-A66 PolarHBondContact O-N 2.7Å; A66-W194 HydrophobicContact CB-CB 3.69Å; A66-W194 HydrophobicContact CB-CD2 4.24Å; A66-W194 HydrophobicContact CB-CE3 3.56Å; A66-W194 HydrophobicContact CB-CG 4.36Å
67P77.1Confident88.3Confident32 Ų3232.4 Ų32.421%0.20817%0.173CC..PPolyproline II helixtrans-53164.4162.816.3-37.5000114.6W194 P621P67-W194 HydrophobicContact CG-CD2 4.02Å; P67-W194 HydrophobicContact CG-CE3 3.31Å; P67-W194 HydrophobicContact CG-CH2 3.43Å; P67-W194 VanDerWaalsContact CG-CH2 3.43Å; P67-W194 HydrophobicContact CG-CZ2 4.14Å; P67-W194 HydrophobicContact CG-CZ3 3.08Å; P67-P621 HydrophobicContact CB-CB 4.46Å; P67-P621 HydrophobicContact CB-CG 3.89Å
68S85.8Confident88.7Confident28 Ų2832.7 Ų32.720%0.19617%0.173CC..PPolyproline II helixtrans-57.7142.4168.8-510000112.2F16F16-S68 CarbonylContact O-C 3.55Å; F16-S68 WeakPolarHBondContact O-CA 3.3Å; F16-S68 VanDerWaalsContact O-CB 3.3Å; F16-S68 WeakPolarHBondContact O-CB 3.39Å
69L89.1Confident89Confident17 Ų1731.6 Ų31.69%0.08917%0.167CC..EExtended strand (participates in β ladder)trans-92.1110.4167174.164.4000109.2E15 F16 Y60 L71 F195 Y241E15-L69 CarbonylContact C-O 3.59Å; E15-L69 VanDerWaalsContact CA-O 3.3Å; E15-L69 WeakPolarHBondContact CA-O 3.12Å; F16-L69 HydrophobicContact CB-CB 4.35Å; F16-L69 HydrophobicContact CD2-CB 4.48Å; F16-L69 HydrophobicContact CD2-CD2 4.1Å; F16-L69 HydrophobicContact CD2-CG 4.44Å; F16-L69 PolarHBondContact N-O 2.95Å; F16-L69 PolarHBondContact O-N 3.43Å; Y60-L69 HydrophobicContact CD2-CB 4.02Å; Y60-L69 HydrophobicContact CD2-CD2 4Å; Y60-L69 HydrophobicContact CE2-CB 3.67Å; Y60-L69 HydrophobicContact CE2-CD2 4.44Å; L69-L71 HydrophobicContact CD2-CD2 4.27Å; L69-L71 HydrophobicContact CG-CD2 4.21Å; L69-F195 HydrophobicContact CD1-CB 4.16Å; L69-F195 HydrophobicContact CD2-CB 4.3Å; L69-F195 HydrophobicContact CD2-CD2 4.08Å; L69-F195 HydrophobicContact CD2-CG 4.43Å; L69-Y241 HydrophobicContact CD2-CD2 3.99Å; L69-Y241 HydrophobicContact CD2-CE2 3.4Å
70K92.4Very high89Confident145 Ų14531.4 Ų31.463%0.6317%0.167SC*.EExtended strand (participates in β ladder)trans-99.3124.9170.3-170.4178.4179-173.40109.6E15E15-K70 HydrophobicContact CG-CB 4.01Å; E15-K70 HydrophobicContact CG-CG 4.2Å
71L94.5Very high88.7Confident9 Ų933.6 Ų33.65%0.04719%0.19CC..PPolyproline II helixtrans-73.2153.3176.6-55.5-173.3000110.3I13 T14 L69 V75 V77 A121 F158 Y241I13-L71 VanDerWaalsContact O-CD1 3.28Å; I13-L71 WeakPolarHBondContact O-CD1 3.44Å; T14-L71 WeakPolarHBondContact O-CB 3.5Å; T14-L71 PolarHBondContact O-N 3.02Å; L69-L71 HydrophobicContact CD2-CD2 4.27Å; L69-L71 HydrophobicContact CG-CD2 4.21Å; L71-V75 HydrophobicContact CB-CB 4.47Å; L71-V75 HydrophobicContact CB-CG1 4.48Å; L71-V77 HydrophobicContact CD1-CG2 3.98Å; L71-A121 HydrophobicContact CD1-CB 4.38Å; L71-F158 HydrophobicContact CD2-CE2 4.03Å; L71-F158 HydrophobicContact CD2-CZ 3.97Å; L71-Y241 HydrophobicContact CD2-CE1 4.39Å
72P94.2Very high88.5Confident54 Ų5442.1 Ų42.135%0.35124%0.235SC..PPolyproline II helixtrans-56.1158.1175.5-23.332.8000112.4S74 V75 F158P72-S74 PolarHBondContact O-N 3.03Å; P72-V75 HydrophobicContact CB-CB 4.42Å; P72-V75 HydrophobicContact CB-CG2 3.87Å; P72-V75 HydrophobicContact CG-CG2 4.27Å; P72-V75 WeakPolarHBondContact O-CB 3.06Å; P72-V75 PolarHBondContact O-N 2.82Å; P72-V75 VanDerWaalsContact O-N 3.15Å; P72-F158 HydrophobicContact CG-CD2 3.78Å; P72-F158 HydrophobicContact CG-CE2 4.09Å; P72-F158 HydrophobicContact CG-CG 4.22Å
73Q93.6Very high88.5Confident183 Ų18343 Ų4386%0.85524%0.243SC*.THydrogen-bonded Turntrans-56.2139.6176.1-170.4178.36.100110.8V75Q73-V75 PolarHBondContact O-N 3.2Å
74S95.3Very high88.6Confident55 Ų5544.3 Ų44.339%0.38525%0.251SS..THydrogen-bonded Turntrans6512.7-178.8-50.70000115.5P72 P117 L118 F119P72-S74 PolarHBondContact O-N 3.03Å; S74-P117 WeakPolarHBondContact O-CB 3.48Å; S74-L118 PolarHBondContact O-N 3.08Å; S74-L118 VanDerWaalsContact O-N 3.16Å; S74-F119 PolarHBondContact O-N 2.68Å
75V97.3Very high89.5Confident7 Ų742.9 Ų42.94%0.04225%0.246CC..EExtended strand (participates in β ladder)trans-107.9138.7172.4-177.60000109.7L71 P72 Q73 F119 A121 F243L71-V75 HydrophobicContact CB-CB 4.47Å; L71-V75 HydrophobicContact CB-CG1 4.48Å; P72-V75 HydrophobicContact CB-CB 4.42Å; P72-V75 HydrophobicContact CB-CG2 3.87Å; P72-V75 HydrophobicContact CG-CG2 4.27Å; P72-V75 WeakPolarHBondContact O-CB 3.06Å; P72-V75 PolarHBondContact O-N 2.82Å; P72-V75 VanDerWaalsContact O-N 3.15Å; Q73-V75 PolarHBondContact O-N 3.2Å; V75-F119 WeakPolarHBondContact CA-O 3.46Å; V75-F119 HydrophobicContact CG2-CB 4.1Å; V75-A121 HydrophobicContact CG1-CB 3.64Å; V75-F243 HydrophobicContact CG1-CB 4.05Å; V75-F243 HydrophobicContact CG2-CB 4.28Å; V75-F243 HydrophobicContact CG2-CD1 4.4Å; V75-F243 HydrophobicContact CG2-CG 4.37Å
76G96.9Very high90.2Very high0 Ų042.8 Ų42.80%025%0.245CC..EExtended strand (participates in β ladder)trans-151.7151.2171.200000113.6I13 P78 F119 F120 A121I13-G76 CarbonylContact O-C 3.59Å; I13-G76 WeakPolarHBondContact O-CA 3.42Å; G76-P78 WeakPolarHBondContact O-CD 3.47Å; G76-F119 PolarHBondContact N-O 3.41Å; G76-F119 VanDerWaalsContact N-O 3.11Å; G76-F120 CarbonylContact O-C 3.53Å; G76-F120 VanDerWaalsContact O-CA 3.27Å; G76-F120 WeakPolarHBondContact O-CA 3.21Å; G76-A121 PolarHBondContact O-N 2.98Å
77V96.5Very high91.1Very high2 Ų244.2 Ų44.21%0.01225%0.25CS..EExtended strand (participates in β ladder)trans-84.1117.1172.2177.40000108.7Y12 I13 L59 L71 I85 A121 Y241Y12-V77 CarbonylContact C-O 3.58Å; Y12-V77 VanDerWaalsContact CA-O 3.3Å; Y12-V77 WeakPolarHBondContact CA-O 3.49Å; I13-V77 HydrophobicContact CB-CB 4.18Å; I13-V77 PolarHBondContact N-O 2.98Å; I13-V77 PolarHBondContact O-N 3.36Å; L59-V77 HydrophobicContact CD2-CG1 4Å; L71-V77 HydrophobicContact CD1-CG2 3.98Å; V77-I85 HydrophobicContact CG1-CD1 4.29Å; V77-A121 HydrophobicContact CG2-CB 3.9Å; V77-Y241 HydrophobicContact CG2-CE1 4Å
78P95.7Very high91.9Very high16 Ų1643.6 Ų43.610%0.10425%0.245CC..EExtended strand (participates in β ladder)trans-71.3131.5-179.529.9-34.5000111.3Y12 G76 F120 I252Y12-P78 HydrophobicContact CD1-CB 4.02Å; Y12-P78 HydrophobicContact CE1-CB 3.97Å; G76-P78 WeakPolarHBondContact O-CD 3.47Å; P78-F120 HydrophobicContact CB-CD2 4.23Å; P78-F120 HydrophobicContact CB-CE2 4.42Å; P78-F120 HydrophobicContact CG-CB 4.28Å; P78-F120 HydrophobicContact CG-CD2 3.99Å; P78-F120 HydrophobicContact CG-CG 4.19Å; P78-I252 HydrophobicContact CG-CD1 4.32Å
79I95Very high92.4Very high11 Ų1142.2 Ų42.26%0.05624%0.236CC..EExtended strand (participates in β ladder)trans-132.4147.5176.458.7168.7000111.1V7 P10 A11 I13 S83 I85 L88 V112V7-I79 HydrophobicContact CG1-CB 4.2Å; V7-I79 HydrophobicContact CG1-CD1 4.13Å; V7-I79 HydrophobicContact CG1-CG1 4.16Å; V7-I79 HydrophobicContact CG2-CB 4.25Å; V7-I79 HydrophobicContact CG2-CD1 4.44Å; P10-I79 WeakPolarHBondContact CA-O 3.36Å; A11-I79 HydrophobicContact CB-CD1 4.24Å; A11-I79 HydrophobicContact CB-CG1 4.04Å; A11-I79 PolarHBondContact N-O 2.8Å; A11-I79 VanDerWaalsContact O-CG1 3.25Å; A11-I79 WeakPolarHBondContact O-CG1 3.42Å; A11-I79 PolarHBondContact O-N 2.74Å; I13-I79 HydrophobicContact CD1-CD1 4.3Å; I13-I79 HydrophobicContact CD1-CG2 3.76Å; I13-I79 HydrophobicContact CG1-CD1 3.92Å; I13-I79 HydrophobicContact CG1-CG1 4.4Å; I13-I79 HydrophobicContact CG1-CG2 4.13Å; I79-S83 VanDerWaalsContact C-OG 3.27Å; I79-S83 WeakPolarHBondContact CA-OG 3.3Å; I79-I85 HydrophobicContact CB-CG2 4.5Å; I79-I85 HydrophobicContact CG2-CB 4.32Å; I79-I85 HydrophobicContact CG2-CD1 4.37Å; I79-I85 HydrophobicContact CG2-CG2 3.98Å; I79-L88 HydrophobicContact CD1-CD1 4.23Å; I79-L88 HydrophobicContact CG2-CD2 4.28Å; I79-V112 HydrophobicContact CD1-CG1 4.3Å
80G92.2Very high92.6Very high5 Ų543.1 Ų43.15%0.05224%0.24CC..SBendtrans64.6-174.9-175.700000113.7N82 S83 I85G80-N82 PolarHBondContact O-N 3.37Å; G80-S83 PolarHBondContact N-OG 2.89Å; G80-S83 VanDerWaalsContact O-CB 3.24Å; G80-S83 WeakPolarHBondContact O-CB 3.34Å; G80-S83 PolarHBondContact O-N 2.87Å; G80-S83 PolarHBondContact O-OG 2.87Å; G80-I85 WeakPolarHBondContact CA-O 3.24Å; G80-I85 PolarHBondContact N-O 3.32Å
81G87.3Confident92.7Very high47 Ų4737.5 Ų37.549%0.48522%0.217SC..THydrogen-bonded Turntrans59.1-122.6176.900000113.3S83G81-S83 VanDerWaalsContact C-N 3.31Å
82N84.3Confident92.5Very high179 Ų17937.7 Ų37.796%0.95722%0.217SC*.THydrogen-bonded Turntrans-88.14.8177.9-68.1-12.1000113.3G80G80-N82 PolarHBondContact O-N 3.37Å
83S86.9Confident92.3Very high24 Ų2439.7 Ų39.717%0.16822%0.222CC..SBendtrans-71.6163.517177.90000110.4I79 G80 G81 I85I79-S83 VanDerWaalsContact C-OG 3.27Å; I79-S83 WeakPolarHBondContact CA-OG 3.3Å; G80-S83 PolarHBondContact N-OG 2.89Å; G80-S83 VanDerWaalsContact O-CB 3.24Å; G80-S83 WeakPolarHBondContact O-CB 3.34Å; G80-S83 PolarHBondContact O-N 2.87Å; G80-S83 PolarHBondContact O-OG 2.87Å; G81-S83 VanDerWaalsContact C-N 3.31Å; S83-I85 PolarHBondContact O-N 2.85Å; S83-I85 PolarHBondContact OG-N 3.48Å; S83-I85 PolarHBondContact OG-O 2.89Å
84S84.3Confident92Very high38 Ų3834.2 Ų34.227%0.26619%0.194SC..SBendtrans-83.215.1170.963.70000113.3
85I90.8Very high91.3Very high8 Ų833.4 Ų33.44%0.04119%0.185CC..  trans-122.896.9-170.3-51.4-177.6000109.5L59 V77 I79 G80 S83 L88L59-I85 HydrophobicContact CD1-CD1 4.36Å; L59-I85 HydrophobicContact CD2-CD1 4.1Å; V77-I85 HydrophobicContact CG1-CD1 4.29Å; I79-I85 HydrophobicContact CB-CG2 4.5Å; I79-I85 HydrophobicContact CG2-CB 4.32Å; I79-I85 HydrophobicContact CG2-CD1 4.37Å; I79-I85 HydrophobicContact CG2-CG2 3.98Å; G80-I85 WeakPolarHBondContact CA-O 3.24Å; G80-I85 PolarHBondContact N-O 3.32Å; S83-I85 PolarHBondContact O-N 2.85Å; S83-I85 PolarHBondContact OG-N 3.48Å; S83-I85 PolarHBondContact OG-O 2.89Å; I85-L88 HydrophobicContact CG2-CD2 3.91Å
86D90.5Very high90.7Very high35 Ų3536.3 Ų36.319%0.18720%0.2CC..SBendtrans-99.4-22.8177.3-73-74.7000112.6V7 C33 K35V7-D86 PolarHBondContact N-O 2.83Å; C33-D86 PolarHBondContact O-N 3.31Å; K35-D86 WeakPolarHBondContact CA-OD2 3.48Å; K35-D86 VanDerWaalsContact CB-OD2 3.28Å; K35-D86 WeakPolarHBondContact CB-OD2 3.33Å; K35-D86 PolarHBondContact N-OD2 3.3Å
87Y93.5Very high90.3Very high33 Ų3343.7 Ų43.713%0.12924%0.235CC..EExtended strand (participates in β ladder)trans-129.1137.1178.8-74.9-94.5000110.9V5 K6 S32 C33 F37 P39V5-Y87 WeakPolarHBondContact O-CA 3.5Å; K6-Y87 HydrophobicContact CB-CD1 4.01Å; K6-Y87 HydrophobicContact CB-CE1 3.61Å; K6-Y87 HydrophobicContact CD-CE1 4.29Å; K6-Y87 HydrophobicContact CG-CD1 4.4Å; K6-Y87 HydrophobicContact CG-CE1 3.91Å; K6-Y87 HydrophobicContact CG-CE2 4.26Å; S32-Y87 WeakPolarHBondContact CA-O 3.26Å; C33-Y87 PolarHBondContact N-O 2.88Å; C33-Y87 PolarHBondContact O-N 2.98Å; F37-Y87 HydrophobicContact CD1-CD1 4.29Å; F37-Y87 HydrophobicContact CD1-CD2 4.16Å; F37-Y87 AromaticContact CD1-CG 3.87Å; F37-Y87 HydrophobicContact CD1-CG 3.87Å; F37-Y87 HydrophobicContact CE1-CD1 4.47Å; F37-Y87 HydrophobicContact CE1-CG 4.43Å; F37-Y87 WeakPolarHBondContact O-CE2 3.39Å; P39-Y87 HydrophobicContact CG-CE1 4.03Å
88L94.7Very high90.2Very high19 Ų1945.7 Ų45.710%0.09924%0.243CC..EExtended strand (participates in β ladder)trans-105122.8168-63.3173.1000107.9V5 V7 I13 F31 L59 I79 I85 L110V5-L88 PolarHBondContact N-O 2.91Å; V5-L88 PolarHBondContact O-N 3.37Å; V7-L88 HydrophobicContact CG2-CD1 4.17Å; V7-L88 HydrophobicContact CG2-CG 3.98Å; I13-L88 HydrophobicContact CD1-CD1 4.5Å; I13-L88 HydrophobicContact CD1-CD2 4.48Å; F31-L88 CarbonylContact O-C 3.46Å; F31-L88 WeakPolarHBondContact O-CA 3.47Å; L59-L88 HydrophobicContact CD1-CD2 3.54Å; I79-L88 HydrophobicContact CD1-CD1 4.23Å; I79-L88 HydrophobicContact CG2-CD2 4.28Å; I85-L88 HydrophobicContact CG2-CD2 3.91Å; L88-L110 HydrophobicContact CD1-CD1 3.6Å
89V94.9Very high90.1Very high0 Ų046.4 Ų46.40%025%0.246CC..EExtended strand (participates in β ladder)trans-115.4117.2180-179.40000109.6C2 H3 V30 F31 C33 F37 W44 V50C2-V89 HydrophobicContact CB-CG1 3.73Å; H3-V89 CarbonylContact O-C 3.54Å; H3-V89 WeakPolarHBondContact O-CA 3.26Å; V30-V89 WeakPolarHBondContact CA-O 3.33Å; F31-V89 HydrophobicContact CB-CB 4.42Å; F31-V89 PolarHBondContact N-O 2.78Å; F31-V89 PolarHBondContact O-N 2.84Å; C33-V89 WeakPolarHBondContact SG-CG2 3.36Å; F37-V89 HydrophobicContact CD1-CG2 4.47Å; F37-V89 HydrophobicContact CE1-CG2 3.67Å; F37-V89 HydrophobicContact CZ-CG2 4.23Å; W44-V89 HydrophobicContact CH2-CG1 3.68Å; W44-V89 HydrophobicContact CH2-CG2 4.07Å; W44-V89 HydrophobicContact CZ2-CG1 3.84Å; V50-V89 HydrophobicContact CG1-CB 4.08Å; V50-V89 HydrophobicContact CG1-CG1 3.67Å
90L94.7Very high90.1Very high35 Ų3548 Ų4818%0.18326%0.264CS..EExtended strand (participates in β ladder)trans-88.3111.3171.4175.766.5000108.8C2 H3 L28 I29 V30 M92 V108C2-L90 CarbonylContact C-O 3.54Å; C2-L90 VanDerWaalsContact CA-O 3.24Å; C2-L90 WeakPolarHBondContact CA-O 3.41Å; H3-L90 PolarHBondContact N-O 2.69Å; H3-L90 PolarHBondContact O-N 2.72Å; L28-L90 HydrophobicContact CB-CD1 4.06Å; L28-L90 HydrophobicContact CD1-CD1 4.19Å; I29-L90 CarbonylContact O-C 3.56Å; I29-L90 WeakPolarHBondContact O-CA 3.35Å; V30-L90 HydrophobicContact CG2-CD1 4.11Å; L90-M92 HydrophobicContact CD2-CE 4.13Å; L90-V108 HydrophobicContact CD1-CG2 4.1Å
91Q93.5Very high90.2Very high28 Ų2850.2 Ų50.213%0.13128%0.275CS..EExtended strand (participates in β ladder)trans-87.8129165-171.9-178.261.400109.4M1 L28 I29 F31M1-Q91 CarbonylContact O-C 3.56Å; M1-Q91 WeakPolarHBondContact O-CA 3.42Å; L28-Q91 CarbonylContact C-O 3.58Å; L28-Q91 WeakPolarHBondContact CA-O 3.25Å; I29-Q91 PolarHBondContact N-O 3.21Å; I29-Q91 PolarHBondContact O-N 2.81Å; F31-Q91 HydrophobicContact CD2-CB 4.17Å; F31-Q91 HydrophobicContact CE2-CB 3.69Å
92M91.1Very high90.6Very high12 Ų1249 Ų496%0.05926%0.258CS..EExtended strand (participates in β ladder)trans-120124.8177.5-171.966.167.400109.7M1 V25 L28 L90 Y94M1-M92 PolarHBondContact N-O 3.4Å; M1-M92 PolarHBondContact O-N 2.84Å; V25-M92 HydrophobicContact CB-SD 4.04Å; V25-M92 HydrophobicContact CG1-SD 3.3Å; V25-M92 WeakPolarHBondContact CG1-SD 3.08Å; V25-M92 HydrophobicContact CG2-CE 4.45Å; V25-M92 HydrophobicContact CG2-SD 3.51Å; V25-M92 VanDerWaalsContact CG2-SD 3.51Å; L28-M92 HydrophobicContact CB-CE 3.88Å; L28-M92 HydrophobicContact CB-SD 3.8Å; L28-M92 HydrophobicContact CD2-CE 3.8Å; L28-M92 HydrophobicContact CD2-SD 4.35Å; L90-M92 HydrophobicContact CD2-CE 4.13Å; M92-Y94 HydrophobicContact CG-CD1 4.44Å; M92-Y94 HydrophobicContact CG-CD2 4.36Å; M92-Y94 HydrophobicContact CG-CE1 4.11Å; M92-Y94 HydrophobicContact CG-CE2 4.05Å
93H88.8Confident91.1Very high97 Ų9742.9 Ų42.945%0.44923%0.228SC..EExtended strand (participates in β ladder)trans-112107.2167.7-172.4-175.6000108.5H26 H27H26-H93 WeakPolarHBondContact CB-O 3.39Å; H26-H93 PolarHBondContact N-O 2.78Å; H26-H93 AromaticContact ND1-ND1 3.66Å; H27-H93 AromaticContact CE1-CG 3.95Å; H27-H93 AromaticContact CE1-ND1 3.29Å; H27-H93 PolarHBondContact CE1-ND1 2.61Å; H27-H93 VanDerWaalsContact CE1-ND1 3.29Å; H27-H93 PolarHBondContact N-O 2.73Å; H27-H93 AromaticContact ND1-ND1 3.92Å; H27-H93 AromaticContact NE2-ND1 3.79Å; H27-H93 PolarHBondContact O-N 2.75Å
94Y88.4Confident91.4Very high68 Ų6842.8 Ų42.827%0.26723%0.225SC..EExtended strand (participates in β ladder)trans-69.5151.9173.4-69.5-70.4000110.9M1 R24 V25 M92 F98 D104M1-Y94 HydrophobicContact CE-CD2 4.36Å; M1-Y94 HydrophobicContact CE-CE2 3.59Å; R24-Y94 WeakPolarHBondContact O-CA 3.47Å; R24-Y94 WeakPolarHBondContact O-CD1 3.47Å; V25-Y94 HydrophobicContact CG2-CD1 4.18Å; V25-Y94 HydrophobicContact CG2-CE1 4.18Å; M92-Y94 HydrophobicContact CG-CD1 4.44Å; M92-Y94 HydrophobicContact CG-CD2 4.36Å; M92-Y94 HydrophobicContact CG-CE1 4.11Å; M92-Y94 HydrophobicContact CG-CE2 4.05Å; Y94-F98 HydrophobicContact CD1-CE1 4.36Å; Y94-F98 HydrophobicContact CD1-CE2 4.38Å; Y94-F98 AromaticContact CD1-CZ 3.63Å; Y94-F98 HydrophobicContact CD1-CZ 3.63Å; Y94-F98 HydrophobicContact CE1-CE2 4.26Å; Y94-F98 AromaticContact CE1-CZ 3.82Å; Y94-F98 HydrophobicContact CE1-CZ 3.82Å; Y94-F98 HydrophobicContact CG-CZ 4.43Å; Y94-D104 HydrophobicContact CE1-CB 4.27Å; Y94-D104 PolarHBondContact OH-OD2 3.02Å
95N80.8Confident91.8Very high38 Ų3843 Ų4320%0.20322%0.221CC..SBendtrans-72.5-64.4-179.6-176.314.6000111.4V22 R24 H26 I291V22-N95 PolarHBondContact O-ND2 3.21Å; R24-N95 PolarHBondContact O-N 3.05Å; H26-N95 HydrophobicContact CB-CB 4.31Å; N95-I291 PolarHBondContact ND2-O 3.15Å
96L85.1Confident91.9Very high68 Ų6843.4 Ų43.436%0.35622%0.224SC..SBendtrans-136.1160.4177.8-62.5171.5000109.8F98 H292 R294L96-F98 PolarHBondContact O-N 3.12Å; L96-H292 VanDerWaalsContact CD1-O 3.28Å; L96-H292 WeakPolarHBondContact CD1-O 3.5Å; L96-R294 HydrophobicContact CB-CG 3.91Å; L96-R294 HydrophobicContact CD1-CG 3.84Å; L96-R294 HydrophobicContact CG-CG 4.49Å
97Q88.5Confident92Very high155 Ų15542.1 Ų42.172%0.72422%0.219SC*.PPolyproline II helixtrans-59.4135.8173.4-172.4-178.720.200110.7R294Q97-R294 WeakPolarHBondContact O-CD 3.47Å
98F92.9Very high91.9Very high43 Ų4342 Ų4219%0.18922%0.221CC..PPolyproline II helixtrans-72.5153.9179.3-55.7-28.5000113.2R24 Y94 L96 V102 D104 F295R24-F98 HydrophobicContact CB-CE1 4.07Å; R24-F98 HydrophobicContact CB-CZ 4.05Å; R24-F98 HydrophobicContact CG-CE1 4.28Å; R24-F98 HydrophobicContact CG-CZ 4.42Å; Y94-F98 HydrophobicContact CD1-CE1 4.36Å; Y94-F98 HydrophobicContact CD1-CE2 4.38Å; Y94-F98 AromaticContact CD1-CZ 3.63Å; Y94-F98 HydrophobicContact CD1-CZ 3.63Å; Y94-F98 HydrophobicContact CE1-CE2 4.26Å; Y94-F98 AromaticContact CE1-CZ 3.82Å; Y94-F98 HydrophobicContact CE1-CZ 3.82Å; Y94-F98 HydrophobicContact CG-CZ 4.43Å; L96-F98 PolarHBondContact O-N 3.12Å; F98-V102 HydrophobicContact CD2-CB 4.41Å; F98-V102 HydrophobicContact CD2-CG1 4.32Å; F98-D104 HydrophobicContact CE2-CB 3.67Å; F98-D104 HydrophobicContact CZ-CB 4.22Å; F98-F295 CarbonylContact C-O 3.51Å; F98-F295 WeakPolarHBondContact CA-O 3.47Å; F98-F295 HydrophobicContact CD1-CB 4.28Å; F98-F295 AromaticContact CD1-CD1 3.77Å; F98-F295 HydrophobicContact CD1-CD1 3.77Å; F98-F295 AromaticContact CE1-CD1 3.96Å; F98-F295 HydrophobicContact CE1-CD1 3.96Å; F98-F295 HydrophobicContact CG-CD1 4.18Å
99I94Very high91.8Very high32 Ų3243.9 Ų43.916%0.16423%0.234CC..BIsolated β-bridgetrans-91.6129.7171.2-56.3168.3000109.2R294 F295 G296 V297 T298 K612I99-R294 HydrophobicContact CD1-CB 3.9Å; I99-R294 HydrophobicContact CG1-CB 3.99Å; I99-F295 PolarHBondContact N-O 3.26Å; I99-G296 CarbonylContact O-C 3.43Å; I99-G296 VanDerWaalsContact O-CA 3.25Å; I99-G296 WeakPolarHBondContact O-CA 3.49Å; I99-V297 PolarHBondContact O-N 3.46Å; I99-T298 HydrophobicContact CG2-CG2 3.53Å; I99-K612 HydrophobicContact CD1-CD 3.98Å
100G94.2Very high91.8Very high43 Ų4346.1 Ų46.144%0.44325%0.245SC..SBendtrans77.3-172.7175.700000114.5V102G100-V102 PolarHBondContact O-N 2.95Å; G100-V102 VanDerWaalsContact O-N 3.14Å
101N95.7Very high91.8Very high52 Ų5249.2 Ų49.228%0.27826%0.258SS..EExtended strand (participates in β ladder)trans-85.686.5-179.5-178.2-14.1000110.3R558 F573 R574N101-R558 PolarHBondContact OD1-NH2 2.77Å; N101-F573 WeakPolarHBondContact O-CA 3.18Å; N101-R574 HydrophobicContact CB-CG 4.32Å; N101-R574 WeakPolarHBondContact CB-O 3.47Å; N101-R574 PolarHBondContact O-N 2.84Å
102V95.6Very high91.9Very high21 Ų2151.7 Ų51.713%0.12727%0.274CS..EExtended strand (participates in β ladder)trans-115.2133.8179.1179.60000109.8F98 G100 F295 V297 Y571 S572 F573F98-V102 HydrophobicContact CD2-CB 4.41Å; F98-V102 HydrophobicContact CD2-CG1 4.32Å; G100-V102 PolarHBondContact O-N 2.95Å; G100-V102 VanDerWaalsContact O-N 3.14Å; V102-F295 HydrophobicContact CG1-CE1 3.91Å; V102-V297 HydrophobicContact CG2-CB 4.35Å; V102-V297 HydrophobicContact CG2-CG2 4.08Å; V102-Y571 HydrophobicContact CG1-CD2 4.4Å; V102-S572 CarbonylContact C-O 3.57Å; V102-S572 WeakPolarHBondContact CA-O 3.37Å; V102-F573 HydrophobicContact CG2-CB 4.14Å
103V94.6Very high92.1Very high52 Ų5253 Ų5332%0.31528%0.283SS..EExtended strand (participates in β ladder)trans-108.6124.3168.7175.60000108Y105 Y571 S572V103-Y105 HydrophobicContact CG1-CE1 3.87Å; V103-Y105 HydrophobicContact CG1-CE2 4.13Å; V103-Y571 CarbonylContact O-C 3.56Å; V103-Y571 WeakPolarHBondContact O-CA 3.32Å; V103-Y571 WeakPolarHBondContact O-CB 3.38Å; V103-S572 PolarHBondContact N-O 2.77Å; V103-S572 PolarHBondContact O-N 3Å
104D93.6Very high92.4Very high22 Ų2253.1 Ų53.112%0.11829%0.291CS..EExtended strand (participates in β ladder)trans-96.6136.5-179.5-17484.1000110.5R24 Y94 F98 S106R24-D104 WeakPolarHBondContact CD-OD1 3.35Å; R24-D104 IonicContact CZ-OD1 3.98Å; R24-D104 IonicContact NE-OD1 2.78Å; R24-D104 IonicContact NH1-OD1 3.34Å; R24-D104 PolarHBondContact NH1-OD1 2.71Å; Y94-D104 HydrophobicContact CE1-CB 4.27Å; Y94-D104 PolarHBondContact OH-OD2 3.02Å; F98-D104 HydrophobicContact CE2-CB 3.67Å; F98-D104 HydrophobicContact CZ-CB 4.22Å; D104-S106 VanDerWaalsContact CG-OG 3.28Å; D104-S106 PolarHBondContact OD1-OG 3.45Å; D104-S106 VanDerWaalsContact OD1-OG 3.11Å; D104-S106 WeakPolarHBondContact OD2-CA 3.31Å; D104-S106 WeakPolarHBondContact OD2-CB 3.34Å; D104-S106 PolarHBondContact OD2-N 3.5Å; D104-S106 PolarHBondContact OD2-OG 3.03Å
105Y93Very high92.7Very high43 Ų4355.7 Ų55.717%0.16931%0.309CS..  trans-113.526.7177.1-56-79.9000111.5V103 Y525 F560 L569 L570 S572V103-Y105 HydrophobicContact CG1-CE1 3.87Å; V103-Y105 HydrophobicContact CG1-CE2 4.13Å; Y105-Y525 HydrophobicContact CD1-CD1 4.44Å; Y105-Y525 AromaticContact CD1-CD2 3.82Å; Y105-Y525 HydrophobicContact CD1-CD2 3.82Å; Y105-Y525 HydrophobicContact CD1-CE2 4.1Å; Y105-Y525 HydrophobicContact CD1-CG 4.01Å; Y105-Y525 AromaticContact CE1-CD1 3.81Å; Y105-Y525 HydrophobicContact CE1-CD1 3.81Å; Y105-Y525 AromaticContact CE1-CD2 3.8Å; Y105-Y525 HydrophobicContact CE1-CD2 3.8Å; Y105-Y525 HydrophobicContact CE1-CE1 4.37Å; Y105-Y525 HydrophobicContact CE1-CE2 4.39Å; Y105-Y525 AromaticContact CE1-CG 3.5Å; Y105-Y525 HydrophobicContact CE1-CG 3.5Å; Y105-Y525 VanDerWaalsContact CE1-CG 3.5Å; Y105-F560 HydrophobicContact CE2-CD1 4.43Å; Y105-L569 HydrophobicContact CD1-CD2 3.92Å; Y105-L569 HydrophobicContact CD2-CD1 3.98Å; Y105-L569 HydrophobicContact CD2-CD2 3.51Å; Y105-L569 HydrophobicContact CD2-CG 3.4Å; Y105-L569 VanDerWaalsContact CD2-CG 3.4Å; Y105-L569 HydrophobicContact CE1-CD2 3.96Å; Y105-L569 HydrophobicContact CE2-CD1 4.06Å; Y105-L569 HydrophobicContact CE2-CD2 3.56Å; Y105-L569 HydrophobicContact CE2-CG 3.82Å; Y105-L569 HydrophobicContact CG-CD2 3.7Å; Y105-L569 HydrophobicContact CG-CG 3.82Å; Y105-L570 PolarHBondContact N-O 3.28Å; Y105-S572 PolarHBondContact OH-OG 3.24Å; Y105-S572 VanDerWaalsContact OH-OG 3.1Å
106S91.6Very high93.4Very high15 Ų1558.6 Ų58.611%0.10533%0.328CS..  trans-67.1147178.7-54.70000111.2I19 R24 D104I19-S106 CarbonylContact O-C 3.53Å; I19-S106 WeakPolarHBondContact O-CA 3.41Å; I19-S106 WeakPolarHBondContact O-CB 3.44Å; R24-S106 PolarHBondContact NH1-OG 3.02Å; D104-S106 VanDerWaalsContact CG-OG 3.28Å; D104-S106 PolarHBondContact OD1-OG 3.45Å; D104-S106 VanDerWaalsContact OD1-OG 3.11Å; D104-S106 WeakPolarHBondContact OD2-CA 3.31Å; D104-S106 WeakPolarHBondContact OD2-CB 3.34Å; D104-S106 PolarHBondContact OD2-N 3.5Å; D104-S106 PolarHBondContact OD2-OG 3.03Å
107G92.2Very high93.9Very high8 Ų856 Ų568%0.08232%0.315CS..EExtended strand (participates in β ladder)trans171.3-153.3-178.900000112.6I19I19-G107 PolarHBondContact N-O 3.02Å; I19-G107 PolarHBondContact O-N 2.87Å
108V92.7Very high94.3Very high30 Ų3054.2 Ų54.218%0.18231%0.31CS..EExtended strand (participates in β ladder)trans-133.6126178.4-174.50000109.3F16 I17 L28 V30 Y60 L90 L110F16-V108 HydrophobicContact CB-CG1 4.15Å; F16-V108 HydrophobicContact CD1-CG1 4.34Å; I17-V108 CarbonylContact O-C 3.51Å; I17-V108 WeakPolarHBondContact O-CA 3.45Å; L28-V108 HydrophobicContact CD1-CG2 3.24Å; L28-V108 HydrophobicContact CD2-CG2 3.97Å; L28-V108 HydrophobicContact CG-CG2 4.27Å; V30-V108 HydrophobicContact CG2-CB 4.13Å; V30-V108 HydrophobicContact CG2-CG1 4.39Å; V30-V108 HydrophobicContact CG2-CG2 3.89Å; Y60-V108 HydrophobicContact CD1-CG1 4.21Å; Y60-V108 HydrophobicContact CD1-CG2 4.12Å; Y60-V108 HydrophobicContact CE1-CG1 4.2Å; Y60-V108 HydrophobicContact CE1-CG2 4.03Å; L90-V108 HydrophobicContact CD1-CG2 4.1Å; V108-L110 HydrophobicContact CG1-CD2 3.82Å
109T92.2Very high94.5Very high59 Ų5955.9 Ų55.936%0.36232%0.317SS..EExtended strand (participates in β ladder)trans-86.9127.4166.4-62.30000109I17 I19I17-T109 WeakPolarHBondContact CB-O 3.41Å; I17-T109 PolarHBondContact N-O 3.22Å; I17-T109 PolarHBondContact O-N 3.3Å; I19-T109 WeakPolarHBondContact CD1-OG1 3.36Å
110L94.4Very high94.6Very high47 Ų4755.1 Ų55.125%0.24631%0.313CS..EExtended strand (participates in β ladder)trans-99.2124.1175.3-54.7179.8000109.1I13 E15 F16 L88 V108 V112I13-L110 HydrophobicContact CD1-CD1 4.03Å; I13-L110 HydrophobicContact CG1-CD1 4.48Å; I13-L110 HydrophobicContact CG2-CB 4.38Å; I13-L110 HydrophobicContact CG2-CD2 4.29Å; E15-L110 WeakPolarHBondContact O-CA 3.45Å; F16-L110 HydrophobicContact CD1-CD2 3.25Å; F16-L110 HydrophobicContact CE1-CD2 3.6Å; F16-L110 HydrophobicContact CG-CD2 4.1Å; L88-L110 HydrophobicContact CD1-CD1 3.6Å; V108-L110 HydrophobicContact CG1-CD2 3.82Å; L110-V112 HydrophobicContact CB-CG1 4.24Å
111K95Very high94.7Very high101 Ų10153 Ų5344%0.43929%0.292SS..EExtended strand (participates in β ladder)trans-83.6120.7163.1-67.9-168.1-175.7149.50108.8T14 E15 I17T14-K111 PolarHBondContact N-O 3.13Å; T14-K111 PolarHBondContact OG1-O 3.42Å; E15-K111 HydrophobicContact CB-CB 3.87Å; E15-K111 HydrophobicContact CB-CD 4.14Å; E15-K111 HydrophobicContact CB-CG 4.11Å; E15-K111 PolarHBondContact N-O 2.98Å; E15-K111 PolarHBondContact O-N 3.31Å; E15-K111 IonicContact OE1-NZ 3.61Å; E15-K111 VanDerWaalsContact OE2-CD 3.3Å; E15-K111 WeakPolarHBondContact OE2-CD 3.47Å; E15-K111 WeakPolarHBondContact OE2-CE 3.32Å; E15-K111 IonicContact OE2-NZ 3.48Å; E15-K111 PolarHBondContact OE2-NZ 3.34Å; I17-K111 HydrophobicContact CD1-CD 4.28Å; I17-K111 HydrophobicContact CD1-CG 3.96Å
112V95.7Very high94.7Very high79 Ų7950.8 Ų50.848%0.47928%0.28SS..EExtended strand (participates in β ladder)trans-117.4151.4-179.8-62.20000110.7A11 Y12 I13 I79 L110A11-V112 HydrophobicContact CB-CB 4.28Å; Y12-V112 CarbonylContact O-C 3.46Å; Y12-V112 VanDerWaalsContact O-CA 3.29Å; Y12-V112 WeakPolarHBondContact O-CA 3.24Å; I13-V112 HydrophobicContact CG1-CG1 4.1Å; I79-V112 HydrophobicContact CD1-CG1 4.3Å; L110-V112 HydrophobicContact CB-CG1 4.24Å
113T95.5Very high94.6Very high41 Ų4150.5 Ų50.525%0.25228%0.279SS..EExtended strand (participates in β ladder)trans-129.3150170.1-172.70000110.1Y12 T14 N115Y12-T113 WeakPolarHBondContact CD2-O 3.25Å; Y12-T113 PolarHBondContact N-O 3.17Å; Y12-T113 PolarHBondContact O-N 3.23Å; T14-T113 HydrophobicContact CG2-CG2 3.85Å; T113-N115 WeakPolarHBondContact CG2-O 3.4Å; T113-N115 PolarHBondContact OG1-N 3.31Å
114T95.2Very high94.6Very high99 Ų9948.7 Ų48.761%0.60727%0.266SS*.SBendtrans-92.3-11.1170.151.90000112V116T114-V116 PolarHBondContact O-N 3.39Å
115N94.6Very high94.7Very high122 Ų12249 Ų4965%0.65227%0.268SS*.SBendtrans-72.5123.5173.9-67.3-33.5000109.5T113 P117T113-N115 WeakPolarHBondContact CG2-O 3.4Å; T113-N115 PolarHBondContact OG1-N 3.31Å; N115-P117 WeakPolarHBondContact O-CD 3.46Å
116V94.8Very high94.7Very high98 Ų9846.9 Ų46.959%0.59426%0.26SS*.PPolyproline II helixtrans-64.7116.7-179.2-173.40000110.3Y12 T114 F120Y12-V116 HydrophobicContact CE2-CB 4.25Å; Y12-V116 HydrophobicContact CE2-CG2 3.99Å; T114-V116 PolarHBondContact O-N 3.39Å; V116-F120 HydrophobicContact CG1-CE1 4.04Å; V116-F120 HydrophobicContact CG1-CZ 4.07Å
117P95.8Very high94.8Very high13 Ų1346.4 Ų46.48%0.08426%0.256CS..PPolyproline II helixtrans-69.7158.1175.3-1731.3000111.7Y12 S74 N115 F119Y12-P117 HydrophobicContact CD1-CG 4.1Å; Y12-P117 HydrophobicContact CD2-CG 4.33Å; Y12-P117 HydrophobicContact CG-CG 3.81Å; S74-P117 WeakPolarHBondContact O-CB 3.48Å; N115-P117 WeakPolarHBondContact O-CD 3.46Å; P117-F119 VanDerWaalsContact C-N 3.27Å; P117-F119 PolarHBondContact O-N 3.45Å
118L96.6Very high94.8Very high119 Ų11946.2 Ų46.262%0.62325%0.254SS*.SBendtrans-68.4-30.2176.2-65.4176.7000112.2S74 A246S74-L118 PolarHBondContact O-N 3.08Å; S74-L118 VanDerWaalsContact O-N 3.16Å; L118-A246 WeakPolarHBondContact O-CB 3.31Å; L118-A246 PolarHBondContact O-N 3Å
119F97.5Very high94.6Very high77 Ų7746.4 Ų46.434%0.33825%0.254SS..EExtended strand (participates in β ladder)trans-127.4139.1-177.8-55.9-80.5000110.8S74 V75 G76 P117 F243 V244S74-F119 PolarHBondContact O-N 2.68Å; V75-F119 WeakPolarHBondContact CA-O 3.46Å; V75-F119 HydrophobicContact CG2-CB 4.1Å; G76-F119 PolarHBondContact N-O 3.41Å; G76-F119 VanDerWaalsContact N-O 3.11Å; P117-F119 VanDerWaalsContact C-N 3.27Å; P117-F119 PolarHBondContact O-N 3.45Å; F119-F243 HydrophobicContact CB-CB 4.14Å; F119-F243 HydrophobicContact CB-CD2 4.18Å; F119-F243 HydrophobicContact CB-CG 4.44Å; F119-F243 AromaticContact CD1-CD2 3.86Å; F119-F243 HydrophobicContact CD1-CD2 3.86Å; F119-F243 HydrophobicContact CD1-CE2 4.29Å; F119-F243 HydrophobicContact CE1-CD2 4.48Å; F119-F243 HydrophobicContact CE1-CE2 4.48Å; F119-F243 HydrophobicContact CG-CD2 4.05Å; F119-V244 CarbonylContact C-O 3.55Å; F119-V244 VanDerWaalsContact CA-O 3.22Å; F119-V244 WeakPolarHBondContact CA-O 3.3Å
120F96.7Very high94.3Very high16 Ų1647.8 Ų47.87%0.0727%0.271CS..EExtended strand (participates in β ladder)trans-101.4142.9173.2-66.2-8000110.3Y12 G76 P78 V116 F243 V244 A246 S249 I252Y12-F120 HydrophobicContact CD1-CD1 4.27Å; Y12-F120 AromaticContact CD1-CE1 3.89Å; Y12-F120 HydrophobicContact CD1-CE1 3.89Å; Y12-F120 HydrophobicContact CD1-CZ 4.36Å; Y12-F120 HydrophobicContact CE1-CD1 4.14Å; Y12-F120 AromaticContact CE1-CE1 3.38Å; Y12-F120 HydrophobicContact CE1-CE1 3.38Å; Y12-F120 HydrophobicContact CE1-CE2 4.27Å; Y12-F120 AromaticContact CE1-CZ 3.46Å; Y12-F120 HydrophobicContact CE1-CZ 3.46Å; Y12-F120 VanDerWaalsContact CE1-CZ 3.46Å; G76-F120 CarbonylContact O-C 3.53Å; G76-F120 VanDerWaalsContact O-CA 3.27Å; G76-F120 WeakPolarHBondContact O-CA 3.21Å; P78-F120 HydrophobicContact CB-CD2 4.23Å; P78-F120 HydrophobicContact CB-CE2 4.42Å; P78-F120 HydrophobicContact CG-CB 4.28Å; P78-F120 HydrophobicContact CG-CD2 3.99Å; P78-F120 HydrophobicContact CG-CG 4.19Å; V116-F120 HydrophobicContact CG1-CE1 4.04Å; V116-F120 HydrophobicContact CG1-CZ 4.07Å; F120-F243 CarbonylContact O-C 3.49Å; F120-F243 VanDerWaalsContact O-CA 3.27Å; F120-F243 WeakPolarHBondContact O-CA 3.48Å; F120-V244 PolarHBondContact N-O 3.11Å; F120-V244 PolarHBondContact O-N 3.4Å; F120-A246 HydrophobicContact CD1-CB 3.95Å; F120-A246 HydrophobicContact CD2-CB 4.36Å; F120-A246 HydrophobicContact CE1-CB 3.62Å; F120-A246 HydrophobicContact CE2-CB 4.09Å; F120-A246 HydrophobicContact CG-CB 4.28Å; F120-A246 HydrophobicContact CZ-CB 3.7Å; F120-S249 VanDerWaalsContact CD2-CB 3.41Å; F120-I252 HydrophobicContact CB-CD1 3.38Å; F120-I252 HydrophobicContact CD2-CD1 4.49Å; F120-I252 HydrophobicContact CG-CD1 4.46Å
121A96.3Very high94Very high0 Ų050.2 Ų50.20%029%0.292CS..EExtended strand (participates in β ladder)trans-104.1141.8179.300000112.1L71 V75 G76 V77 F158 Y241 Y242L71-A121 HydrophobicContact CD1-CB 4.38Å; V75-A121 HydrophobicContact CG1-CB 3.64Å; G76-A121 PolarHBondContact O-N 2.98Å; V77-A121 HydrophobicContact CG2-CB 3.9Å; A121-F158 HydrophobicContact CB-CE1 4.28Å; A121-F158 HydrophobicContact CB-CZ 4.34Å; A121-Y241 HydrophobicContact CB-CD1 4.21Å; A121-Y241 HydrophobicContact CB-CE1 4.22Å; A121-Y242 VanDerWaalsContact CA-O 3.24Å; A121-Y242 WeakPolarHBondContact CA-O 3.21Å
122G94.5Very high93.9Very high4 Ų446.6 Ų46.64%0.04128%0.277CS..EExtended strand (participates in β ladder)trans-131.9167.7168.100000110.7Y241 Y242G122-Y241 WeakPolarHBondContact O-CA 3.31Å; G122-Y241 VanDerWaalsContact O-CD1 3.29Å; G122-Y241 WeakPolarHBondContact O-CD1 3.25Å; G122-Y242 VanDerWaalsContact C-CE1 3.42Å; G122-Y242 PolarHBondContact N-O 3.15Å; G122-Y242 WeakPolarHBondContact O-CD1 3.45Å; G122-Y242 PolarHBondContact O-N 3.43Å
123V94.7Very high93.8Very high16 Ų1645.4 Ų45.410%0.09727%0.272CS..EExtended strand (participates in β ladder)trans-116.3129.5174-179.30000107.8I58 F195 Y239 F240 Y241I58-V123 VanDerWaalsContact O-CB 3.25Å; I58-V123 WeakPolarHBondContact O-CB 3.44Å; I58-V123 WeakPolarHBondContact O-CG2 3.44Å; V123-F195 HydrophobicContact CG1-CE1 4.3Å; V123-F195 HydrophobicContact CG1-CZ 4Å; V123-F195 HydrophobicContact CG2-CZ 4.44Å; V123-Y239 HydrophobicContact CG1-CD1 4.32Å; V123-F240 WeakPolarHBondContact CA-O 3.34Å; V123-Y241 HydrophobicContact CG2-CD1 3.72Å; V123-Y241 HydrophobicContact CG2-CD2 3.91Å; V123-Y241 HydrophobicContact CG2-CE1 3.43Å; V123-Y241 VanDerWaalsContact CG2-CE1 3.43Å; V123-Y241 HydrophobicContact CG2-CE2 3.62Å; V123-Y241 HydrophobicContact CG2-CG 3.97Å
124Y94.8Very high93.8Very high13 Ų1343.4 Ų43.45%0.05126%0.26CS..EExtended strand (participates in β ladder)trans-110132.4172.7-166.1-115.2000109.9L126 I210 Y239 F240 L255 C258Y124-L126 HydrophobicContact CD1-CD1 3.63Å; Y124-L126 HydrophobicContact CD1-CG 4.38Å; Y124-L126 HydrophobicContact CE1-CD1 3.79Å; Y124-L126 HydrophobicContact CE1-CG 4.1Å; Y124-I210 HydrophobicContact CD1-CD1 4.16Å; Y124-I210 HydrophobicContact CE1-CD1 3.76Å; Y124-Y239 CarbonylContact O-C 3.47Å; Y124-Y239 VanDerWaalsContact O-CA 3.31Å; Y124-Y239 WeakPolarHBondContact O-CA 3.3Å; Y124-F240 AromaticContact CD1-CE1 3.55Å; Y124-F240 HydrophobicContact CD1-CE1 3.55Å; Y124-F240 AromaticContact CD1-CZ 3.68Å; Y124-F240 HydrophobicContact CD1-CZ 3.68Å; Y124-F240 HydrophobicContact CG-CE1 4.2Å; Y124-F240 HydrophobicContact CG-CZ 4.06Å; Y124-F240 PolarHBondContact N-O 3Å; Y124-F240 PolarHBondContact O-N 3.22Å; Y124-L255 HydrophobicContact CD2-CB 4.47Å; Y124-L255 HydrophobicContact CD2-CD1 3.69Å; Y124-L255 HydrophobicContact CD2-CD2 4.39Å; Y124-L255 HydrophobicContact CD2-CG 3.49Å; Y124-L255 VanDerWaalsContact CD2-CG 3.49Å; Y124-L255 HydrophobicContact CE2-CD1 3.33Å; Y124-L255 HydrophobicContact CE2-CG 3.71Å; Y124-L255 HydrophobicContact CG-CG 4.26Å; Y124-C258 HydrophobicContact CE1-CB 4.32Å; Y124-C258 VanDerWaalsContact OH-CB 3.29Å; Y124-C258 WeakPolarHBondContact OH-CB 3.42Å
125L93.9Very high93.9Very high28 Ų2840.3 Ų40.315%0.14724%0.242CC..EExtended strand (participates in β ladder)trans-110.6123.4177.6166.957.9000110.4A127 N237 Y239 K256 Y257 C258L125-A127 HydrophobicContact CD1-CB 3.93Å; L125-A127 HydrophobicContact CD2-CB 4.16Å; L125-A127 HydrophobicContact CG-CB 3.95Å; L125-N237 HydrophobicContact CD1-CB 3.8Å; L125-Y239 HydrophobicContact CB-CD1 3.96Å; L125-Y239 HydrophobicContact CB-CE1 4.02Å; L125-Y239 HydrophobicContact CD1-CD1 3.74Å; L125-Y239 HydrophobicContact CD1-CD2 4.25Å; L125-Y239 HydrophobicContact CD1-CE1 3.42Å; L125-Y239 VanDerWaalsContact CD1-CE1 3.42Å; L125-Y239 HydrophobicContact CD1-CE2 3.98Å; L125-Y239 HydrophobicContact CD1-CG 4.13Å; L125-Y239 HydrophobicContact CD2-CE1 3.8Å; L125-Y239 HydrophobicContact CG-CD1 4.29Å; L125-Y239 HydrophobicContact CG-CE1 3.93Å; L125-K256 PolarHBondContact N-O 3.37Å; L125-K256 VanDerWaalsContact N-O 3.15Å; L125-Y257 CarbonylContact O-C 3.52Å; L125-Y257 WeakPolarHBondContact O-CA 3.01Å; L125-C258 PolarHBondContact O-N 2.71Å
126L94.9Very high94Very high0 Ų036.2 Ų36.20%022%0.222CC..EExtended strand (participates in β ladder)trans-98.3117.7159.6-65.889.5000108.3Y124 M145 I210 A212 N237 F238 F240Y124-L126 HydrophobicContact CD1-CD1 3.63Å; Y124-L126 HydrophobicContact CD1-CG 4.38Å; Y124-L126 HydrophobicContact CE1-CD1 3.79Å; Y124-L126 HydrophobicContact CE1-CG 4.1Å; L126-M145 HydrophobicContact CB-CE 4.14Å; L126-M145 HydrophobicContact CB-SD 4.4Å; L126-I210 HydrophobicContact CD1-CG2 3.8Å; L126-I210 HydrophobicContact CD2-CB 4.37Å; L126-I210 HydrophobicContact CD2-CG2 3.93Å; L126-I210 HydrophobicContact CG-CG2 4.46Å; L126-A212 HydrophobicContact CB-CB 4.28Å; L126-A212 HydrophobicContact CD2-CB 4.13Å; L126-N237 CarbonylContact O-C 3.52Å; L126-N237 WeakPolarHBondContact O-CA 3.36Å; L126-F238 HydrophobicContact CB-CB 4.47Å; L126-F238 HydrophobicContact CD1-CD1 4.26Å; L126-F238 PolarHBondContact N-O 3.14Å; L126-F238 PolarHBondContact O-N 3.36Å; L126-F240 HydrophobicContact CD1-CD1 4.28Å; L126-F240 HydrophobicContact CD1-CE1 3.85Å
127A93.3Very high94.2Very high4 Ų436.8 Ų36.83%0.03322%0.216CC..EExtended strand (participates in β ladder)trans-128.7141.3-178.300000111.7L125 M145 C236 N237 C258 Q259L125-A127 HydrophobicContact CD1-CB 3.93Å; L125-A127 HydrophobicContact CD2-CB 4.16Å; L125-A127 HydrophobicContact CG-CB 3.95Å; A127-M145 WeakPolarHBondContact CA-SD 3.35Å; A127-C236 WeakPolarHBondContact CA-O 3.47Å; A127-N237 WeakPolarHBondContact CB-OD1 3.25Å; A127-C258 PolarHBondContact N-O 3.13Å; A127-Q259 HydrophobicContact CB-CG 3.99Å; A127-Q259 WeakPolarHBondContact O-CA 2.85Å
128A92.6Very high94.2Very high5 Ų541 Ų414%0.04123%0.233CC..  trans-71.3139.5172.200000108.7M145 I227 C236A128-M145 HydrophobicContact CB-SD 4.12Å; A128-M145 PolarHBondContact N-SD 2.9Å; A128-I227 HydrophobicContact CB-CG1 4.36Å; A128-I227 HydrophobicContact CB-CG2 4.15Å; A128-I227 WeakPolarHBondContact O-CG2 3.33Å; A128-C236 HydrophobicContact CB-CB 3.69Å; A128-C236 PolarHBondContact N-O 3.08Å
129D87.3Confident94.2Very high33 Ų3340 Ų4018%0.17623%0.234CC..  trans-88.4170.3175.165.459.9000111.8S131 Q132 Q259D129-S131 PolarHBondContact O-N 2.94Å; D129-S131 WeakPolarHBondContact OD1-CA 3.24Å; D129-S131 WeakPolarHBondContact OD1-CB 3.46Å; D129-S131 PolarHBondContact OD1-N 3.3Å; D129-S131 PolarHBondContact OD1-OG 3.26Å; D129-Q132 PolarHBondContact O-N 3.48Å; D129-Q259 HydrophobicContact CB-CB 4.39Å
130A86.7Confident94.1Very high88 Ų8840.9 Ų40.973%0.72724%0.239SC*.THydrogen-bonded Turntrans-70.8-5.8-17800000114.6Q132A130-Q132 VanDerWaalsContact C-N 3.25Å
131S88.1Confident94Very high98 Ų9842.9 Ų42.969%0.68525%0.248SC*.THydrogen-bonded Turntrans-75.8-18.417280.40000112.2D129D129-S131 PolarHBondContact O-N 2.94Å; D129-S131 WeakPolarHBondContact OD1-CA 3.24Å; D129-S131 WeakPolarHBondContact OD1-CB 3.46Å; D129-S131 PolarHBondContact OD1-N 3.3Å; D129-S131 PolarHBondContact OD1-OG 3.26Å
132Q91.5Very high93.9Very high25 Ų2544 Ų4412%0.11726%0.257CS..  trans-89.4150.9176.3-62.9178.971.100110.9D129 A130 L143 I227D129-Q132 PolarHBondContact O-N 3.48Å; A130-Q132 VanDerWaalsContact C-N 3.25Å; Q132-L143 HydrophobicContact CB-CD1 4.46Å; Q132-L143 HydrophobicContact CB-CD2 4.13Å; Q132-I227 HydrophobicContact CB-CG1 4.27Å; Q132-I227 WeakPolarHBondContact O-CG1 3.42Å
133S94.4Very high93.9Very high54 Ų5444.3 Ų44.338%0.37826%0.257SS..EExtended strand (participates in β ladder)trans-151.8159.7176.863.10000111.5F141S133-F141 WeakPolarHBondContact O-CE1 3.35Å
134I96.1Very high93.9Very high0 Ų044.4 Ų44.40%026%0.258CS..EExtended strand (participates in β ladder)trans-107.6117.7-179.1-58.8161.5000108.4F141 L143 L167 F216 V224 T225 I227 E234I134-F141 HydrophobicContact CB-CD1 4.27Å; I134-F141 HydrophobicContact CG1-CD1 4.12Å; I134-F141 HydrophobicContact CG1-CE1 4.33Å; I134-F141 HydrophobicContact CG2-CB 4.45Å; I134-F141 HydrophobicContact CG2-CD1 3.94Å; I134-F141 HydrophobicContact CG2-CG 4.43Å; I134-L143 HydrophobicContact CD1-CD1 4.36Å; I134-L143 HydrophobicContact CG1-CD1 3.94Å; I134-L143 HydrophobicContact CG1-CG 4.46Å; I134-L167 HydrophobicContact CG2-CD1 4.5Å; I134-F216 HydrophobicContact CD1-CB 4.16Å; I134-F216 HydrophobicContact CD1-CD1 3.61Å; I134-F216 HydrophobicContact CD1-CD2 3.69Å; I134-F216 HydrophobicContact CD1-CE1 3.82Å; I134-F216 HydrophobicContact CD1-CE2 3.9Å; I134-F216 HydrophobicContact CD1-CG 3.54Å; I134-F216 HydrophobicContact CD1-CZ 3.95Å; I134-F216 HydrophobicContact CG1-CD2 4.12Å; I134-F216 HydrophobicContact CG1-CE2 4.46Å; I134-F216 HydrophobicContact CG1-CG 4.28Å; I134-F216 HydrophobicContact CG2-CB 4.28Å; I134-V224 WeakPolarHBondContact O-CA 3.42Å; I134-T225 PolarHBondContact N-O 3.47Å; I134-T225 PolarHBondContact O-N 3.35Å; I134-I227 HydrophobicContact CD1-CD1 4.32Å; I134-E234 HydrophobicContact CD1-CB 3.62Å; I134-E234 HydrophobicContact CD1-CG 3.65Å
135P97.2Very high93.8Very high34 Ų3443.9 Ų43.922%0.22126%0.255CS..  trans-67.1151177.627.8-34.3000111.4K138 F141 S218P135-K138 HydrophobicContact CB-CG 4.35Å; P135-K138 HydrophobicContact CG-CG 3.78Å; P135-F141 VanDerWaalsContact CD-CZ 3.45Å; P135-F141 HydrophobicContact CG-CD2 3.68Å; P135-F141 HydrophobicContact CG-CE2 3.67Å; P135-F141 HydrophobicContact CG-CG 4.15Å; P135-F141 HydrophobicContact CG-CZ 4.11Å; P135-S218 WeakPolarHBondContact O-CB 3.33Å; P135-S218 PolarHBondContact O-OG 3.12Å
136P96.9Very high93.8Very high36 Ų3642.9 Ų42.923%0.23425%0.251CS..THydrogen-bonded Turntrans-71.6163.1177.630.2-34.2000112K138 R221P136-K138 PolarHBondContact O-N 2.79Å; P136-R221 HydrophobicContact CB-CB 4.42Å; P136-R221 WeakPolarHBondContact CB-O 3.44Å
137K97.6Very high93.7Very high110 Ų11043 Ų4348%0.47825%0.252SS..THydrogen-bonded Turntrans58.528.9172.4-52.3-56.3179.6-165.60114.8S218 T219 R221 D222K137-S218 PolarHBondContact N-O 3.25Å; K137-T219 WeakPolarHBondContact CD-O 3.38Å; K137-T219 PolarHBondContact NZ-O 2.92Å; K137-R221 VanDerWaalsContact CD-O 3.24Å; K137-R221 WeakPolarHBondContact CD-O 3.29Å; K137-R221 WeakPolarHBondContact CE-O 3.45Å; K137-R221 PolarHBondContact N-O 3.06Å; K137-R221 PolarHBondContact NZ-O 2.86Å; K137-D222 WeakPolarHBondContact CE-OD1 3.13Å; K137-D222 IonicContact NZ-OD1 2.69Å; K137-D222 PolarHBondContact NZ-OD1 2.76Å
138K97.6Very high93.7Very high100 Ų10047.9 Ų47.944%0.43528%0.277SS..  trans-102.5122.7173.2-62.2-57.4-177175.60110.5P135 P136 E140 F141 S218 T219P135-K138 HydrophobicContact CB-CG 4.35Å; P135-K138 HydrophobicContact CG-CG 3.78Å; P136-K138 PolarHBondContact O-N 2.79Å; K138-E140 PolarHBondContact O-N 2.87Å; K138-F141 HydrophobicContact CB-CB 4.19Å; K138-S218 WeakPolarHBondContact CB-OG 3.41Å; K138-S218 PolarHBondContact N-OG 2.84Å; K138-S218 PolarHBondContact O-N 2.83Å; K138-S218 PolarHBondContact O-OG 2.87Å; K138-T219 PolarHBondContact O-N 2.91Å
139P96.1Very high93.8Very high98 Ų9847.8 Ų47.864%0.63628%0.275SS*.SBendtrans-69.3-26.2172.929.4-34.6000112.4D217 T219P139-D217 WeakPolarHBondContact O-CB 3.41Å; P139-T219 HydrophobicContact CB-CG2 3.92Å
140E95.2Very high94.1Very high96 Ų9651.1 Ų51.145%0.44929%0.293SS..  trans-142.9128.9174.2-169.3-172.6124.600109.1K138 I215 F216 R275K138-E140 PolarHBondContact O-N 2.87Å; E140-I215 HydrophobicContact CG-CG2 3.62Å; E140-F216 CarbonylContact C-O 3.58Å; E140-F216 VanDerWaalsContact CA-O 3.32Å; E140-F216 WeakPolarHBondContact CA-O 3.28Å; E140-R275 IonicContact OE1-CZ 3.59Å; E140-R275 IonicContact OE1-NH1 2.87Å; E140-R275 PolarHBondContact OE1-NH1 2.88Å
141F95.3Very high94.5Very high59 Ų5949.3 Ų49.326%0.25927%0.27SS..EExtended strand (participates in β ladder)trans-143.3133.9171.7-174.7-102.4000110.4S133 I134 P135 K138 L143 I215 F216S133-F141 WeakPolarHBondContact O-CE1 3.35Å; I134-F141 HydrophobicContact CB-CD1 4.27Å; I134-F141 HydrophobicContact CG1-CD1 4.12Å; I134-F141 HydrophobicContact CG1-CE1 4.33Å; I134-F141 HydrophobicContact CG2-CB 4.45Å; I134-F141 HydrophobicContact CG2-CD1 3.94Å; I134-F141 HydrophobicContact CG2-CG 4.43Å; P135-F141 VanDerWaalsContact CD-CZ 3.45Å; P135-F141 HydrophobicContact CG-CD2 3.68Å; P135-F141 HydrophobicContact CG-CE2 3.67Å; P135-F141 HydrophobicContact CG-CG 4.15Å; P135-F141 HydrophobicContact CG-CZ 4.11Å; K138-F141 HydrophobicContact CB-CB 4.19Å; F141-L143 HydrophobicContact CD1-CD2 4.37Å; F141-L143 HydrophobicContact CD1-CG 4.38Å; F141-L143 HydrophobicContact CE1-CD2 3.52Å; F141-L143 HydrophobicContact CE1-CG 3.99Å; F141-L143 HydrophobicContact CZ-CD2 4.26Å; F141-I215 WeakPolarHBondContact O-CA 3.26Å; F141-F216 PolarHBondContact N-O 3.12Å; F141-F216 PolarHBondContact O-N 3.14Å
142A94.2Very high94.8Very high23 Ų2350.5 Ų50.519%0.1927%0.268CS..EExtended strand (participates in β ladder)trans-106.5130.3-176.800000111.3Q213 C214 I215A142-Q213 HydrophobicContact CB-CG 4.39Å; A142-C214 CarbonylContact C-O 3.58Å; A142-C214 VanDerWaalsContact CA-O 3.31Å; A142-C214 WeakPolarHBondContact CA-O 3.37Å; A142-I215 HydrophobicContact CB-CD1 3.66Å
143L94.1Very high95Very high10 Ų1050.2 Ų50.25%0.05227%0.269CS..EExtended strand (participates in β ladder)trans-108135163.1-68.5-177.6000109.4Q132 I134 F141 Q213 C214 F216 I227Q132-L143 HydrophobicContact CB-CD1 4.46Å; Q132-L143 HydrophobicContact CB-CD2 4.13Å; I134-L143 HydrophobicContact CD1-CD1 4.36Å; I134-L143 HydrophobicContact CG1-CD1 3.94Å; I134-L143 HydrophobicContact CG1-CG 4.46Å; F141-L143 HydrophobicContact CD1-CD2 4.37Å; F141-L143 HydrophobicContact CD1-CG 4.38Å; F141-L143 HydrophobicContact CE1-CD2 3.52Å; F141-L143 HydrophobicContact CE1-CG 3.99Å; F141-L143 HydrophobicContact CZ-CD2 4.26Å; L143-Q213 CarbonylContact O-C 3.48Å; L143-Q213 WeakPolarHBondContact O-CA 3.29Å; L143-C214 PolarHBondContact N-O 2.9Å; L143-C214 PolarHBondContact O-N 2.88Å; L143-F216 HydrophobicContact CB-CE2 4.08Å; L143-F216 HydrophobicContact CD1-CD2 4.4Å; L143-F216 HydrophobicContact CD1-CE2 3.75Å; L143-F216 HydrophobicContact CD1-CZ 4.43Å; L143-F216 HydrophobicContact CG-CD2 4.33Å; L143-F216 HydrophobicContact CG-CE2 3.96Å; L143-I227 HydrophobicContact CD1-CD1 3.64Å; L143-I227 HydrophobicContact CD1-CG1 4.11Å
144N93.3Very high95.2Very high19 Ų1950.8 Ų50.810%0.10227%0.27CS..EExtended strand (participates in β ladder)trans-120.7145.4-175.3-59.5-38.4000110A212 Q213 G262 F267 Y270N144-A212 WeakPolarHBondContact CA-O 3.37Å; N144-Q213 WeakPolarHBondContact OD1-CG 3.1Å; N144-Q213 PolarHBondContact OD1-NE2 3.19Å; N144-G262 WeakPolarHBondContact O-CA 3.03Å; N144-G262 PolarHBondContact O-N 3.43Å; N144-F267 HydrophobicContact CB-CD1 4.47Å; N144-F267 HydrophobicContact CB-CE1 3.88Å; N144-F267 WeakPolarHBondContact ND2-CD1 3.12Å; N144-Y270 HydrophobicContact CB-CE2 4.39Å
145M93Very high95.2Very high1 Ų150.8 Ų50.81%0.00527%0.27CS..EExtended strand (participates in β ladder)trans-134.7143.7175.6-58.5160.7-58.500108.2L126 A127 A128 V211 A212 C236L126-M145 HydrophobicContact CB-CE 4.14Å; L126-M145 HydrophobicContact CB-SD 4.4Å; A127-M145 WeakPolarHBondContact CA-SD 3.35Å; A128-M145 HydrophobicContact CB-SD 4.12Å; A128-M145 PolarHBondContact N-SD 2.9Å; M145-V211 CarbonylContact O-C 3.6Å; M145-V211 VanDerWaalsContact O-CA 3.25Å; M145-V211 WeakPolarHBondContact O-CA 3.24Å; M145-A212 HydrophobicContact CE-CB 3.48Å; M145-A212 VanDerWaalsContact CE-CB 3.48Å; M145-A212 PolarHBondContact N-O 2.52Å; M145-A212 PolarHBondContact O-N 2.93Å; M145-C236 WeakPolarHBondContact CE-SG 3.29Å; M145-C236 VanDerWaalsContact SD-O 3.37Å
146S93.6Very high95.2Very high7 Ų751.9 Ų51.95%0.04927%0.272CS..EExtended strand (participates in β ladder)trans-151140.3178.3610000110.9I210 G262 E263S146-I210 CarbonylContact C-O 3.6Å; S146-I210 VanDerWaalsContact CA-O 3.29Å; S146-I210 WeakPolarHBondContact CA-O 3.42Å; S146-G262 WeakPolarHBondContact OG-CA 3.25Å; S146-E263 WeakPolarHBondContact OG-CB 3.22Å; S146-E263 PolarHBondContact OG-N 2.72Å
147C93.8Very high95.3Very high4 Ų450.6 Ų50.63%0.02726%0.264CS..EExtended strand (participates in β ladder)trans-141.8128.8-176.4-37.70000108.8Y149 I209 I210 C258C147-Y149 PolarHBondContact O-N 2.92Å; C147-I209 WeakPolarHBondContact O-CA 3.33Å; C147-I210 PolarHBondContact N-O 3.07Å; C147-I210 PolarHBondContact O-N 2.87Å; C147-C258 HydrophobicContact CB-CB 3.72Å; C147-C258 WeakPolarHBondContact CB-SG 3.3Å; C147-C258 WeakPolarHBondContact SG-CB 3.37Å; C147-C258 CovalentContact SG-SG 1.99Å; C147-C258 PolarHBondContact SG-SG 2.87Å
148L93.9Very high95.2Very high106 Ų10647 Ų4756%0.55525%0.248SC*.EExtended strand (participates in β ladder)trans-70.1129.3172.5-17967.3000109.4D150 I209L148-D150 PolarHBondContact O-N 2.89Å; L148-I209 HydrophobicContact CD1-CG1 4.37Å
149Y95.1Very high95Very high2 Ų242.4 Ų42.41%0.00823%0.229CC..  trans-87.4105.1170.1-175-96.5000109.9C147 E151 P153 I155 I204 G205 K206 G207 D208 I210 L255C147-Y149 PolarHBondContact O-N 2.92Å; Y149-E151 HydrophobicContact CE1-CB 4.12Å; Y149-E151 WeakPolarHBondContact CE1-O 3.49Å; Y149-E151 HydrophobicContact CE2-CB 4.13Å; Y149-P153 WeakPolarHBondContact CE1-O 3.44Å; Y149-P153 PolarHBondContact OH-O 2.9Å; Y149-I155 HydrophobicContact CD2-CD1 4.33Å; Y149-I155 HydrophobicContact CE2-CD1 3.77Å; Y149-I155 HydrophobicContact CE2-CG1 4.35Å; Y149-I155 WeakPolarHBondContact OH-CG2 3.29Å; Y149-I204 HydrophobicContact CD1-CG2 3.94Å; Y149-I204 HydrophobicContact CD2-CG2 4.08Å; Y149-I204 HydrophobicContact CE1-CG2 4.49Å; Y149-I204 HydrophobicContact CG-CG2 3.68Å; Y149-G205 VanDerWaalsContact CD1-C 3.41Å; Y149-G205 VanDerWaalsContact CD1-O 3.31Å; Y149-G205 WeakPolarHBondContact CD1-O 3.22Å; Y149-K206 CarbonylContact O-C 3.48Å; Y149-K206 WeakPolarHBondContact O-CA 3.27Å; Y149-G207 PolarHBondContact O-N 2.9Å; Y149-D208 WeakPolarHBondContact CB-O 3.38Å; Y149-D208 PolarHBondContact N-O 3.46Å; Y149-I210 HydrophobicContact CD2-CD1 4.14Å; Y149-L255 HydrophobicContact CD2-CD1 3.97Å; Y149-L255 HydrophobicContact CD2-CD2 4.42Å; Y149-L255 HydrophobicContact CE2-CD1 3.85Å; Y149-L255 HydrophobicContact CE2-CD2 3.7Å; Y149-L255 HydrophobicContact CE2-CG 4.42Å
150D93.3Very high95Very high104 Ų10439 Ų3956%0.55620%0.204SC*.  trans-108.614.5-175.3-16733.9000114.3L148 K206L148-D150 PolarHBondContact O-N 2.89Å; D150-K206 WeakPolarHBondContact O-CE 3.44Å; D150-K206 WeakPolarHBondContact OD1-CE 3.33Å; D150-K206 IonicContact OD1-NZ 2.83Å
151E94.4Very high94.9Very high49 Ų4935.2 Ų35.223%0.22919%0.185CC..  trans-91.7142.5178.2-60.5-72.7160.600110.6Y149 K206 V251 K254Y149-E151 HydrophobicContact CE1-CB 4.12Å; Y149-E151 WeakPolarHBondContact CE1-O 3.49Å; Y149-E151 HydrophobicContact CE2-CB 4.13Å; E151-K206 WeakPolarHBondContact O-CB 3.49Å; E151-V251 HydrophobicContact CB-CG2 3.68Å; E151-V251 HydrophobicContact CG-CG2 3.7Å; E151-K254 WeakPolarHBondContact OE1-CD 3.4Å; E151-K254 IonicContact OE1-NZ 3.52Å; E151-K254 PolarHBondContact OE1-NZ 2.68Å; E151-K254 IonicContact OE2-NZ 2.67Å; E151-K254 PolarHBondContact OE2-NZ 2.89Å
152D94.4Very high94.9Very high123 Ų12332.5 Ų32.566%0.65817%0.173SC*.SBendtrans-63.3-42.6-178.6-63.5-27.5000115.2K206D152-K206 WeakPolarHBondContact OD1-CD 3.2Å; D152-K206 IonicContact OD1-NZ 3.48Å; D152-K206 PolarHBondContact OD1-NZ 2.62Å
153P96.2Very high94.8Very high19 Ų1933.3 Ų33.312%0.12317%0.173CC..SBendtrans-71.3142.8-177.728.5-34.8000111.8Y149 V244 H248 V251Y149-P153 WeakPolarHBondContact CE1-O 3.44Å; Y149-P153 PolarHBondContact OH-O 2.9Å; P153-V244 HydrophobicContact CB-CG2 3.97Å; P153-H248 HydrophobicContact CB-CB 3.7Å; P153-H248 HydrophobicContact CG-CB 4.07Å; P153-V251 HydrophobicContact CG-CB 3.85Å; P153-V251 HydrophobicContact CG-CG1 4.06Å; P153-V251 HydrophobicContact CG-CG2 3.92Å
154T97.2Very high94.8Very high67 Ų6733 Ų3341%0.41117%0.172SC..  trans-77.4136.7170-57.10000110.5I204T154-I204 CarbonylContact C-O 3.53Å; T154-I204 VanDerWaalsContact CA-O 3.3Å; T154-I204 WeakPolarHBondContact CA-O 3.4Å; T154-I204 WeakPolarHBondContact CG2-O 3.34Å
155I97.4Very high94.7Very high0 Ų033.5 Ų33.50%017%0.174CC..BIsolated β-bridgetrans-114.3155.8175.565.6178.2000111.1Y149 S203 I204 F240 Y242 V244 L255Y149-I155 HydrophobicContact CD2-CD1 4.33Å; Y149-I155 HydrophobicContact CE2-CD1 3.77Å; Y149-I155 HydrophobicContact CE2-CG1 4.35Å; Y149-I155 WeakPolarHBondContact OH-CG2 3.29Å; I155-S203 WeakPolarHBondContact O-CA 3.46Å; I155-I204 HydrophobicContact CD1-CB 4.21Å; I155-I204 HydrophobicContact CD1-CD1 4.13Å; I155-I204 HydrophobicContact CD1-CG2 4.42Å; I155-I204 HydrophobicContact CG1-CB 3.69Å; I155-I204 HydrophobicContact CG1-CD1 4.22Å; I155-I204 HydrophobicContact CG1-CG1 4.46Å; I155-I204 HydrophobicContact CG1-CG2 4.29Å; I155-I204 PolarHBondContact N-O 3.11Å; I155-I204 PolarHBondContact O-N 2.65Å; I155-F240 HydrophobicContact CD1-CE2 4.36Å; I155-Y242 HydrophobicContact CB-CD2 3.87Å; I155-Y242 HydrophobicContact CB-CG 4.27Å; I155-Y242 HydrophobicContact CD1-CD2 4.28Å; I155-Y242 HydrophobicContact CD1-CG 4.13Å; I155-Y242 HydrophobicContact CG2-CD2 3.82Å; I155-Y242 HydrophobicContact CG2-CE2 4.16Å; I155-V244 HydrophobicContact CG2-CB 4.21Å; I155-V244 HydrophobicContact CG2-CG2 4.33Å; I155-L255 HydrophobicContact CD1-CD2 3.5Å; I155-L255 VanDerWaalsContact CD1-CD2 3.5Å; I155-L255 HydrophobicContact CG2-CD2 4.49Å
156H97.1Very high94.6Very high57 Ų5736.5 Ų36.526%0.26420%0.199SC..EExtended strand (participates in β ladder)trans-127.8106-177.1-57.5-77.4000110.6S203 Y242 F243H156-S203 PolarHBondContact CE1-OG 3.18Å; H156-S203 PolarHBondContact ND1-OG 3.21Å; H156-Y242 CarbonylContact O-C 3.6Å; H156-Y242 VanDerWaalsContact O-CA 3.22Å; H156-Y242 WeakPolarHBondContact O-CA 3.3Å; H156-F243 HydrophobicContact CB-CD1 4.25Å; H156-F243 HydrophobicContact CB-CD2 4.06Å; H156-F243 HydrophobicContact CB-CE1 3.78Å; H156-F243 HydrophobicContact CB-CE2 3.57Å; H156-F243 HydrophobicContact CB-CG 4.37Å; H156-F243 HydrophobicContact CB-CZ 3.41Å; H156-F243 VanDerWaalsContact CB-CZ 3.41Å; H156-F243 AromaticContact CD2-CE2 3.5Å; H156-F243 AromaticContact CG-CE2 3.74Å; H156-F243 AromaticContact CG-CZ 3.9Å; H156-F243 PolarHBondContact N-O 2.86Å; H156-F243 PolarHBondContact O-N 1.99Å
157P97.6Very high94.7Very high8 Ų836.3 Ų36.35%0.05220%0.197CC..EExtended strand (participates in β ladder)trans-59.7137.5171.3-23.234.4000111.4I184 A198 V202 I204 F240 Y241P157-I184 HydrophobicContact CB-CG2 3.74Å; P157-I184 HydrophobicContact CG-CD1 4.31Å; P157-I184 HydrophobicContact CG-CG1 4.33Å; P157-I184 HydrophobicContact CG-CG2 4.28Å; P157-A198 HydrophobicContact CB-CB 4.46Å; P157-V202 WeakPolarHBondContact CD-O 3.29Å; P157-V202 HydrophobicContact CG-CG1 4.37Å; P157-I204 HydrophobicContact CG-CD1 3.58Å; P157-I204 HydrophobicContact CG-CG1 4.33Å; P157-F240 HydrophobicContact CB-CD2 3.81Å; P157-F240 HydrophobicContact CB-CE2 4.35Å; P157-F240 HydrophobicContact CB-CG 4.44Å; P157-F240 HydrophobicContact CG-CD2 3.87Å; P157-F240 HydrophobicContact CG-CE2 3.89Å; P157-Y241 CarbonylContact C-O 3.49Å; P157-Y241 VanDerWaalsContact CA-O 3.29Å; P157-Y241 WeakPolarHBondContact CA-O 3.35Å
158F95.8Very high94.8Very high34 Ų3436.1 Ų36.115%0.14920%0.196CC..EExtended strand (participates in β ladder)trans-134.7-17.617869.7-92000114.1L71 P72 A121 A198 Y241 F243L71-F158 HydrophobicContact CD2-CE2 4.03Å; L71-F158 HydrophobicContact CD2-CZ 3.97Å; P72-F158 HydrophobicContact CG-CD2 3.78Å; P72-F158 HydrophobicContact CG-CE2 4.09Å; P72-F158 HydrophobicContact CG-CG 4.22Å; A121-F158 HydrophobicContact CB-CE1 4.28Å; A121-F158 HydrophobicContact CB-CZ 4.34Å; F158-A198 VanDerWaalsContact C-CB 3.41Å; F158-A198 PolarHBondContact O-N 3.49Å; F158-Y241 HydrophobicContact CE1-CD1 4.01Å; F158-Y241 HydrophobicContact CE1-CG 4.22Å; F158-Y241 HydrophobicContact CE2-CD1 4.46Å; F158-Y241 HydrophobicContact CE2-CG 4.21Å; F158-Y241 AromaticContact CZ-CD1 3.58Å; F158-Y241 HydrophobicContact CZ-CD1 3.58Å; F158-Y241 HydrophobicContact CZ-CE1 4.47Å; F158-Y241 AromaticContact CZ-CG 3.71Å; F158-Y241 HydrophobicContact CZ-CG 3.71Å; F158-Y241 PolarHBondContact N-O 2.89Å; F158-F243 HydrophobicContact CB-CD1 4.26Å; F158-F243 HydrophobicContact CB-CE1 4.29Å; F158-F243 HydrophobicContact CD1-CB 4.38Å; F158-F243 AromaticContact CD1-CD1 3.62Å; F158-F243 HydrophobicContact CD1-CD1 3.62Å; F158-F243 HydrophobicContact CD1-CE1 4.44Å; F158-F243 HydrophobicContact CD1-CG 4.47Å; F158-F243 HydrophobicContact CE1-CB 4.3Å; F158-F243 HydrophobicContact CE1-CD1 4.29Å; F158-F243 HydrophobicContact CG-CD1 4.22Å
159A95Very high94.8Very high4 Ų434.7 Ų34.73%0.03318%0.183CC..EExtended strand (participates in β ladder)trans-146.3155.3170.200000111.1F195 Y196 F240 Y241A159-F195 HydrophobicContact CB-CB 3.96Å; A159-Y196 CarbonylContact C-O 3.56Å; A159-Y196 WeakPolarHBondContact CA-O 3.47Å; A159-Y196 VanDerWaalsContact CB-O 3.3Å; A159-Y196 WeakPolarHBondContact CB-O 3.29Å; A159-F240 CarbonylContact O-C 3.47Å; A159-F240 WeakPolarHBondContact O-CA 3.38Å; A159-F240 VanDerWaalsContact O-CB 3.28Å; A159-F240 WeakPolarHBondContact O-CB 3.44Å; A159-Y241 PolarHBondContact O-N 3.42Å
160Y95.1Very high94.9Very high28 Ų2834.6 Ų34.611%0.1118%0.183CC..EExtended strand (participates in β ladder)trans-140154.8-178.975.3-80.8000112.2T162 K186 F195 Y196 P197 A198 F238 Y239Y160-T162 HydrophobicContact CD2-CG2 4.13Å; Y160-T162 HydrophobicContact CE2-CG2 4.17Å; Y160-K186 PolarHBondContact OH-O 3.42Å; Y160-F195 CarbonylContact O-C 3.54Å; Y160-F195 VanDerWaalsContact O-CA 3.29Å; Y160-F195 WeakPolarHBondContact O-CA 3.43Å; Y160-Y196 WeakPolarHBondContact CD1-O 3.48Å; Y160-Y196 PolarHBondContact N-O 2.93Å; Y160-Y196 PolarHBondContact O-N 3.34Å; Y160-P197 VanDerWaalsContact CE1-O 3.24Å; Y160-P197 WeakPolarHBondContact CE1-O 3.35Å; Y160-A198 HydrophobicContact CD1-CB 4.36Å; Y160-F238 AromaticContact CD2-CE2 3.82Å; Y160-F238 HydrophobicContact CD2-CE2 3.82Å; Y160-F238 HydrophobicContact CD2-CZ 4.22Å; Y160-F238 HydrophobicContact CG-CE2 4.33Å; Y160-F238 HydrophobicContact CG-CZ 4.26Å; Y160-Y239 CarbonylContact C-O 3.59Å; Y160-Y239 WeakPolarHBondContact CA-O 3.23Å; Y160-Y239 WeakPolarHBondContact CB-O 3.49Å
161R93.7Very high95.1Very high16 Ų1629.7 Ų29.76%0.0616%0.157CC..EExtended strand (participates in β ladder)trans-137.3140174.8173.2-179.6175.4-101.6-6.2109.3W194 F195 Y239R161-W194 WeakPolarHBondContact CB-O 3.22Å; R161-W194 WeakPolarHBondContact CG-O 2.96Å; R161-F195 HydrophobicContact CB-CD1 3.81Å; R161-F195 HydrophobicContact CB-CE1 3.92Å; R161-F195 HydrophobicContact CB-CG 4.17Å; R161-F195 HydrophobicContact CB-CZ 4.33Å; R161-Y239 HydrophobicContact CB-CD2 4.27Å; R161-Y239 HydrophobicContact CG-CD2 4.21Å; R161-Y239 PolarHBondContact N-O 3.18Å; R161-Y239 PolarHBondContact O-N 3.29Å
162T94.3Very high95.3Very high1 Ų127.3 Ų27.31%0.00615%0.146CC..EExtended strand (participates in β ladder)trans-114.8130.6178.653.10000109.6Y160 I171 Q193 F238Y160-T162 HydrophobicContact CD2-CG2 4.13Å; Y160-T162 HydrophobicContact CE2-CG2 4.17Å; T162-I171 HydrophobicContact CG2-CB 3.68Å; T162-I171 HydrophobicContact CG2-CG2 4.13Å; T162-Q193 PolarHBondContact O-NE2 3.47Å; T162-Q193 PolarHBondContact O-OE1 3.47Å; T162-F238 HydrophobicContact CG2-CD2 4.02Å; T162-F238 HydrophobicContact CG2-CE2 4.25Å
163H92.6Very high95.4Very high40 Ų4021.5 Ų21.519%0.18511%0.114CC..EExtended strand (participates in β ladder)trans-138130.1178.4-175.264.1000111.9I171 Q193 M235 N237 Y239H163-I171 VanDerWaalsContact O-CD1 3.31Å; H163-I171 WeakPolarHBondContact O-CD1 3.4Å; H163-Q193 PolarHBondContact ND1-OE1 2.91Å; H163-M235 VanDerWaalsContact CD2-SD 3.53Å; H163-N237 HydrophobicContact CB-CB 4.18Å; H163-N237 PolarHBondContact N-O 3.48Å; H163-N237 PolarHBondContact O-N 3.03Å; H163-Y239 HydrophobicContact CB-CE2 4.08Å
164A93.6Very high95.4Very high4 Ų421 Ų213%0.03311%0.11CC..  trans-153.4164.217200000108.2I171 P189 F216 M235A164-I171 HydrophobicContact CB-CD1 4.03Å; A164-P189 HydrophobicContact CB-CB 3.79Å; A164-P189 HydrophobicContact CB-CG 3.84Å; A164-F216 HydrophobicContact CB-CE1 4.04Å; A164-M235 VanDerWaalsContact CA-O 3.25Å; A164-M235 WeakPolarHBondContact CA-O 3.47Å; A164-M235 WeakPolarHBondContact CB-O 3.47Å
165H91.7Very high95.4Very high29 Ų2918 Ų1813%0.1349%0.092CC..  trans-85.7-159.7172.7-56.5161.4000110.4L167 G168 Q190 H230 D233 E234H165-L167 PolarHBondContact O-N 2.88Å; H165-L167 VanDerWaalsContact O-N 3.08Å; H165-G168 PolarHBondContact O-N 3.34Å; H165-G168 VanDerWaalsContact O-N 3.08Å; H165-Q190 PolarHBondContact O-NE2 3Å; H165-H230 PolarHBondContact CE1-O 2.91Å; H165-H230 PolarHBondContact ND1-O 2.74Å; H165-H230 VanDerWaalsContact ND1-O 3.11Å; H165-D233 PolarHBondContact ND1-O 2.76Å; H165-E234 WeakPolarHBondContact CA-OE1 3.45Å; H165-E234 WeakPolarHBondContact CA-OE2 3.06Å; H165-E234 WeakPolarHBondContact CB-OE1 3.3Å; H165-E234 WeakPolarHBondContact CB-OE2 3.22Å; H165-E234 PolarHBondContact N-OE2 3.01Å
166A90.8Very high95.3Very high64 Ų6419.9 Ų19.953%0.52910%0.099SC..THydrogen-bonded Turntrans-60.9-22-162.700000116.1R169 E234A166-R169 PolarHBondContact O-NH1 2.99Å; A166-E234 PolarHBondContact N-OE1 2.86Å; A166-E234 VanDerWaalsContact N-OE1 3.13Å
167L95.2Very high95.2Very high3 Ų321.8 Ų21.82%0.01610%0.104CC..THydrogen-bonded Turntrans-83.5-21.7-180-50.5-171.1000112.1I134 H165 R169 F216 D217 R221 T225 E234I134-L167 HydrophobicContact CG2-CD1 4.5Å; H165-L167 PolarHBondContact O-N 2.88Å; H165-L167 VanDerWaalsContact O-N 3.08Å; L167-R169 PolarHBondContact O-NH1 2.95Å; L167-F216 HydrophobicContact CB-CB 4.29Å; L167-F216 HydrophobicContact CB-CD1 3.84Å; L167-F216 VanDerWaalsContact O-CA 3.29Å; L167-F216 WeakPolarHBondContact O-CA 3.39Å; L167-D217 WeakPolarHBondContact CD2-O 3.07Å; L167-D217 PolarHBondContact O-N 2.02Å; L167-R221 HydrophobicContact CD1-CG 3.86Å; L167-R221 HydrophobicContact CD2-CG 4.04Å; L167-T225 HydrophobicContact CD1-CG2 4.21Å; L167-E234 WeakPolarHBondContact CA-OE1 3.11Å; L167-E234 HydrophobicContact CB-CG 4.06Å; L167-E234 WeakPolarHBondContact CB-OE1 3.32Å; L167-E234 HydrophobicContact CD1-CG 3.9Å; L167-E234 HydrophobicContact CG-CG 3.96Å; L167-E234 WeakPolarHBondContact CG-OE1 3.28Å; L167-E234 PolarHBondContact N-OE1 2.6Å
168G95.5Very high94.9Very high1 Ų130.4 Ų30.41%0.0114%0.144CC..EExtended strand (participates in β ladder)trans-66.1132.7-176.600000112.6H165 Q190H165-G168 PolarHBondContact O-N 3.34Å; H165-G168 VanDerWaalsContact O-N 3.08Å; G168-Q190 WeakPolarHBondContact O-CG 3.31Å; G168-Q190 PolarHBondContact O-NE2 2.77Å
169R95.7Very high94.7Very high75 Ų7531.2 Ų31.228%0.28316%0.161SC..EExtended strand (participates in β ladder)trans-115.7-40.7-178.8-62.3-64.7175.8-96.7-3.9113.1A166 L167 I215 D217A166-R169 PolarHBondContact O-NH1 2.99Å; L167-R169 PolarHBondContact O-NH1 2.95Å; R169-I215 PolarHBondContact N-O 2.87Å; R169-D217 HydrophobicContact CG-CB 3.99Å; R169-D217 IonicContact CZ-OD2 2.77Å; R169-D217 IonicContact NE-OD2 3.25Å; R169-D217 PolarHBondContact NE-OD2 2.92Å; R169-D217 IonicContact NH2-OD2 2.96Å; R169-D217 PolarHBondContact NH2-OD2 3.02Å
170I96.8Very high94.7Very high0 Ų033.3 Ų33.30%018%0.178CC..EExtended strand (participates in β ladder)trans-153.4141.5178.2-173.863.6000109.3K186 G187 I215 L278I170-K186 HydrophobicContact CD1-CD 4.27Å; I170-K186 HydrophobicContact CD1-CG 3.5Å; I170-K186 HydrophobicContact CG1-CG 4.02Å; I170-G187 VanDerWaalsContact CD1-C 3.49Å; I170-G187 VanDerWaalsContact CD1-O 3.25Å; I170-G187 WeakPolarHBondContact CD1-O 3.31Å; I170-I215 HydrophobicContact CG2-CB 3.54Å; I170-I215 HydrophobicContact CG2-CG1 3.5Å; I170-I215 VanDerWaalsContact CG2-CG1 3.5Å; I170-I215 HydrophobicContact CG2-CG2 4.34Å; I170-I215 PolarHBondContact O-N 3.29Å; I170-L278 HydrophobicContact CD1-CD1 4.2Å; I170-L278 HydrophobicContact CD1-CG 3.83Å
171I97.4Very high94.7Very high1 Ų133.8 Ų33.81%0.00518%0.181CC..EExtended strand (participates in β ladder)trans-128.3131.1171-52-179.6000107.9T162 H163 A164 K186 G187 P189 Q213 C214 F238T162-I171 HydrophobicContact CG2-CB 3.68Å; T162-I171 HydrophobicContact CG2-CG2 4.13Å; H163-I171 VanDerWaalsContact O-CD1 3.31Å; H163-I171 WeakPolarHBondContact O-CD1 3.4Å; A164-I171 HydrophobicContact CB-CD1 4.03Å; I171-K186 WeakPolarHBondContact O-CA 3.39Å; I171-G187 PolarHBondContact N-O 3.48Å; I171-G187 PolarHBondContact O-N 3.05Å; I171-P189 HydrophobicContact CD1-CB 3.96Å; I171-P189 HydrophobicContact CD1-CG 4.16Å; I171-P189 HydrophobicContact CG1-CB 4.37Å; I171-P189 HydrophobicContact CG1-CG 4.11Å; I171-Q213 CarbonylContact C-O 3.59Å; I171-Q213 VanDerWaalsContact CA-O 3.31Å; I171-Q213 WeakPolarHBondContact CA-O 3.39Å; I171-C214 HydrophobicContact CG1-CB 4.15Å; I171-F238 HydrophobicContact CG2-CB 4.05Å; I171-F238 HydrophobicContact CG2-CD2 3.93Å; I171-F238 HydrophobicContact CG2-CG 4.47Å
172T97.3Very high94.8Very high0 Ų036.5 Ų36.50%020%0.197CC..EExtended strand (participates in β ladder)trans-130.5133.4-178.6-450000110.6Y174 L183 G185 K186 A212 Q213T172-Y174 HydrophobicContact CG2-CD2 4.14Å; T172-Y174 HydrophobicContact CG2-CE1 4.24Å; T172-Y174 HydrophobicContact CG2-CE2 3.32Å; T172-Y174 VanDerWaalsContact CG2-OH 3.32Å; T172-Y174 WeakPolarHBondContact CG2-OH 3.49Å; T172-L183 HydrophobicContact CG2-CD1 3.45Å; T172-L183 VanDerWaalsContact CG2-CD1 3.45Å; T172-G185 WeakPolarHBondContact CA-O 3.17Å; T172-G185 WeakPolarHBondContact CG2-O 3.33Å; T172-K186 HydrophobicContact CG2-CB 3.9Å; T172-K186 HydrophobicContact CG2-CD 4.48Å; T172-K186 HydrophobicContact CG2-CG 4.15Å; T172-A212 CarbonylContact O-C 3.6Å; T172-A212 WeakPolarHBondContact O-CA 3.35Å; T172-Q213 PolarHBondContact N-O 3.14Å; T172-Q213 PolarHBondContact O-N 2.78Å
173G96.9Very high95Very high0 Ų039.2 Ų39.20%021%0.211CC..EExtended strand (participates in β ladder)trans-117.1141.817600000112.3I184 G185 V211G173-I184 WeakPolarHBondContact O-CB 3.49Å; G173-I184 PolarHBondContact O-N 2.85Å; G173-G185 PolarHBondContact N-O 2.98Å; G173-G185 PolarHBondContact O-N 3.44Å; G173-V211 CarbonylContact C-O 3.52Å; G173-V211 VanDerWaalsContact CA-O 3.31Å; G173-V211 WeakPolarHBondContact CA-O 3.48Å
174Y97.2Very high95.2Very high10 Ų1037.3 Ų37.34%0.03920%0.202CC..EExtended strand (participates in β ladder)trans-135.2152.6-178.6-58.2-92.1000111.3T172 F181 N182 L183 V211 P271 A274T172-Y174 HydrophobicContact CG2-CD2 4.14Å; T172-Y174 HydrophobicContact CG2-CE1 4.24Å; T172-Y174 HydrophobicContact CG2-CE2 3.32Å; T172-Y174 VanDerWaalsContact CG2-OH 3.32Å; T172-Y174 WeakPolarHBondContact CG2-OH 3.49Å; Y174-F181 HydrophobicContact CD1-CB 3.83Å; Y174-F181 HydrophobicContact CD1-CD1 4.49Å; Y174-F181 HydrophobicContact CD2-CD1 4.29Å; Y174-F181 HydrophobicContact CE1-CB 4.34Å; Y174-F181 HydrophobicContact CG-CB 4.21Å; Y174-F181 HydrophobicContact CG-CD1 4.06Å; Y174-N182 CarbonylContact C-O 3.53Å; Y174-N182 VanDerWaalsContact CA-O 3.27Å; Y174-N182 WeakPolarHBondContact CA-O 3.42Å; Y174-L183 VanDerWaalsContact CD1-CA 3.47Å; Y174-L183 HydrophobicContact CD1-CB 4.11Å; Y174-L183 HydrophobicContact CD1-CD1 4.23Å; Y174-L183 HydrophobicContact CE1-CB 3.95Å; Y174-L183 HydrophobicContact CE1-CD1 3.75Å; Y174-L183 HydrophobicContact CE1-CG 4.48Å; Y174-V211 HydrophobicContact CD2-CG2 4.32Å; Y174-V211 HydrophobicContact CG-CG2 4.47Å; Y174-V211 PolarHBondContact N-O 3.49Å; Y174-V211 PolarHBondContact O-N 3.08Å; Y174-P271 HydrophobicContact CE1-CG 3.99Å; Y174-A274 HydrophobicContact CE2-CB 4.08Å; Y174-A274 WeakPolarHBondContact OH-CB 3.07Å
175Q96.6Very high95.4Very high3 Ų337.3 Ų37.31%0.01420%0.203CC..EExtended strand (participates in β ladder)trans-90.1133.6153.8176.8-902.800107.6R177 N182 I184 V202 I204 D208Q175-R177 VanDerWaalsContact NE2-CB 3.26Å; Q175-R177 VanDerWaalsContact NE2-CZ 3.34Å; Q175-R177 VanDerWaalsContact NE2-NE 3.17Å; Q175-N182 HydrophobicContact CB-CB 4.47Å; Q175-N182 PolarHBondContact N-O 3.5Å; Q175-N182 PolarHBondContact O-N 2.85Å; Q175-N182 PolarHBondContact OE1-ND2 2.86Å; Q175-I184 HydrophobicContact CB-CD1 4.43Å; Q175-V202 HydrophobicContact CB-CG1 4Å; Q175-I204 HydrophobicContact CB-CG1 3.97Å; Q175-I204 HydrophobicContact CG-CB 4.47Å; Q175-I204 HydrophobicContact CG-CG1 3.73Å; Q175-D208 HydrophobicContact CG-CB 4.25Å; Q175-D208 PolarHBondContact NE2-OD1 2.97Å; Q175-D208 PolarHBondContact NE2-OD2 2.95Å
176Y95.9Very high95.6Very high39 Ų3936.9 Ų36.915%0.15320%0.201CC..EExtended strand (participates in β ladder)trans-114.5123176.4176.2-94.3000109.7G179 A180 F181 I209 L266Y176-G179 WeakPolarHBondContact OH-CA 3.2Å; Y176-A180 WeakPolarHBondContact CA-O 3.05Å; Y176-F181 HydrophobicContact CD2-CD1 4.16Å; Y176-F181 AromaticContact CD2-CD2 3.87Å; Y176-F181 HydrophobicContact CD2-CD2 3.87Å; Y176-F181 AromaticContact CD2-CE1 4Å; Y176-F181 HydrophobicContact CD2-CE1 4Å; Y176-F181 AromaticContact CD2-CE2 3.68Å; Y176-F181 HydrophobicContact CD2-CE2 3.68Å; Y176-F181 HydrophobicContact CD2-CG 4.1Å; Y176-F181 AromaticContact CD2-CZ 3.75Å; Y176-F181 HydrophobicContact CD2-CZ 3.75Å; Y176-F181 HydrophobicContact CE2-CD2 4.16Å; Y176-F181 AromaticContact CE2-CE2 3.7Å; Y176-F181 HydrophobicContact CE2-CE2 3.7Å; Y176-F181 HydrophobicContact CE2-CZ 4Å; Y176-I209 WeakPolarHBondContact CB-O 3.49Å; Y176-I209 HydrophobicContact CD1-CB 4.21Å; Y176-I209 HydrophobicContact CD1-CD1 4Å; Y176-I209 HydrophobicContact CD1-CG1 4.29Å; Y176-I209 HydrophobicContact CE1-CD1 4.35Å; Y176-I209 PolarHBondContact N-O 3.4Å; Y176-I209 PolarHBondContact O-N 3.44Å; Y176-L266 HydrophobicContact CD1-CD1 4.5Å; Y176-L266 HydrophobicContact CD1-CD2 4.23Å; Y176-L266 HydrophobicContact CD2-CD2 4.36Å; Y176-L266 HydrophobicContact CE1-CD2 3.77Å; Y176-L266 HydrophobicContact CE2-CD2 3.91Å; Y176-L266 HydrophobicContact CG-CD2 4.49Å
177R94.8Very high95.8Very high97 Ų9734 Ų3437%0.36618%0.177SC..EExtended strand (participates in β ladder)trans-143.4127.3178.3177.5-173.2-62.1163.15.2109.1Q175 G179 A180 S203 D208Q175-R177 VanDerWaalsContact NE2-CB 3.26Å; Q175-R177 VanDerWaalsContact NE2-CZ 3.34Å; Q175-R177 VanDerWaalsContact NE2-NE 3.17Å; R177-G179 VanDerWaalsContact C-N 3.27Å; R177-G179 PolarHBondContact O-N 2.86Å; R177-G179 VanDerWaalsContact O-N 3.15Å; R177-A180 PolarHBondContact N-O 2.92Å; R177-A180 VanDerWaalsContact N-O 3.1Å; R177-A180 WeakPolarHBondContact O-CB 3.3Å; R177-A180 PolarHBondContact O-N 3.45Å; R177-S203 PolarHBondContact NH2-O 3.03Å; R177-D208 WeakPolarHBondContact CB-OD1 3.37Å; R177-D208 WeakPolarHBondContact CG-OD1 3.29Å; R177-D208 IonicContact CZ-OD1 3.42Å; R177-D208 IonicContact CZ-OD2 2.79Å; R177-D208 IonicContact NE-OD1 2.62Å; R177-D208 PolarHBondContact NE-OD1 2.95Å; R177-D208 IonicContact NE-OD2 2.9Å; R177-D208 PolarHBondContact NE-OD2 2.82Å; R177-D208 IonicContact NH2-OD1 3.67Å; R177-D208 PolarHBondContact NH2-OD1 3.25Å; R177-D208 IonicContact NH2-OD2 3.9Å; R177-D208 PolarHBondContact NH2-OD2 2.89Å
178E91.7Very high95.7Very high190 Ų19034.8 Ų34.889%0.88818%0.181SC*.THydrogen-bonded Turntrans51.441.3170.7-63173.9-176.300114A180E178-A180 VanDerWaalsContact C-N 3.32Å; E178-A180 PolarHBondContact O-N 3.27Å
179G91Very high95.5Very high51 Ų5134.9 Ų34.953%0.52618%0.182SC..THydrogen-bonded Turntrans85.1-3.5179.300000115.3Y176 R177Y176-G179 WeakPolarHBondContact OH-CA 3.2Å; R177-G179 VanDerWaalsContact C-N 3.27Å; R177-G179 PolarHBondContact O-N 2.86Å; R177-G179 VanDerWaalsContact O-N 3.15Å
180A94.5Very high95.2Very high47 Ų4733.5 Ų33.539%0.38818%0.178SC..EExtended strand (participates in β ladder)trans-104.2136.1179.300000112.3Y176 R177 E178Y176-A180 WeakPolarHBondContact CA-O 3.05Å; R177-A180 PolarHBondContact N-O 2.92Å; R177-A180 VanDerWaalsContact N-O 3.1Å; R177-A180 WeakPolarHBondContact O-CB 3.3Å; R177-A180 PolarHBondContact O-N 3.45Å; E178-A180 VanDerWaalsContact C-N 3.32Å; E178-A180 PolarHBondContact O-N 3.27Å
181F95.5Very high94.8Very high38 Ų3834.4 Ų34.417%0.16718%0.182CC..EExtended strand (participates in β ladder)trans-99.3111.1172-71-99.6000110.2Y174 Y176 V211 K269 Y270 P271Y174-F181 HydrophobicContact CD1-CB 3.83Å; Y174-F181 HydrophobicContact CD1-CD1 4.49Å; Y174-F181 HydrophobicContact CD2-CD1 4.29Å; Y174-F181 HydrophobicContact CE1-CB 4.34Å; Y174-F181 HydrophobicContact CG-CB 4.21Å; Y174-F181 HydrophobicContact CG-CD1 4.06Å; Y176-F181 HydrophobicContact CD2-CD1 4.16Å; Y176-F181 AromaticContact CD2-CD2 3.87Å; Y176-F181 HydrophobicContact CD2-CD2 3.87Å; Y176-F181 AromaticContact CD2-CE1 4Å; Y176-F181 HydrophobicContact CD2-CE1 4Å; Y176-F181 AromaticContact CD2-CE2 3.68Å; Y176-F181 HydrophobicContact CD2-CE2 3.68Å; Y176-F181 HydrophobicContact CD2-CG 4.1Å; Y176-F181 AromaticContact CD2-CZ 3.75Å; Y176-F181 HydrophobicContact CD2-CZ 3.75Å; Y176-F181 HydrophobicContact CE2-CD2 4.16Å; Y176-F181 AromaticContact CE2-CE2 3.7Å; Y176-F181 HydrophobicContact CE2-CE2 3.7Å; Y176-F181 HydrophobicContact CE2-CZ 4Å; F181-V211 HydrophobicContact CD1-CG2 4.11Å; F181-V211 HydrophobicContact CE1-CG2 3.99Å; F181-K269 HydrophobicContact CE2-CB 4.06Å; F181-K269 WeakPolarHBondContact CE2-O 3.46Å; F181-K269 HydrophobicContact CZ-CB 4.15Å; F181-Y270 HydrophobicContact CE1-CD1 4.17Å; F181-Y270 HydrophobicContact CE1-CE1 4.38Å; F181-Y270 HydrophobicContact CE1-CG 4.31Å; F181-P271 HydrophobicContact CB-CG 3.72Å; F181-P271 HydrophobicContact CD1-CG 4.46Å; F181-P271 HydrophobicContact CD2-CG 4.32Å; F181-P271 HydrophobicContact CG-CG 3.95Å
182N96.3Very high94Very high73 Ų7334.3 Ų34.339%0.3918%0.181SC..EExtended strand (participates in β ladder)trans-99.2113.2176.9-63.1-63.7000109.8Y174 Q175 I184Y174-N182 CarbonylContact C-O 3.53Å; Y174-N182 VanDerWaalsContact CA-O 3.27Å; Y174-N182 WeakPolarHBondContact CA-O 3.42Å; Q175-N182 HydrophobicContact CB-CB 4.47Å; Q175-N182 PolarHBondContact N-O 3.5Å; Q175-N182 PolarHBondContact O-N 2.85Å; Q175-N182 PolarHBondContact OE1-ND2 2.86Å; N182-I184 PolarHBondContact O-N 3.3Å
183L97.3Very high93.2Very high58 Ų5834.9 Ų34.930%0.30418%0.184SC..EExtended strand (participates in β ladder)trans-61.7125.2-176178.567.3000110.9T172 Y174 K186 K199 V202T172-L183 HydrophobicContact CG2-CD1 3.45Å; T172-L183 VanDerWaalsContact CG2-CD1 3.45Å; Y174-L183 VanDerWaalsContact CD1-CA 3.47Å; Y174-L183 HydrophobicContact CD1-CB 4.11Å; Y174-L183 HydrophobicContact CD1-CD1 4.23Å; Y174-L183 HydrophobicContact CE1-CB 3.95Å; Y174-L183 HydrophobicContact CE1-CD1 3.75Å; Y174-L183 HydrophobicContact CE1-CG 4.48Å; L183-K186 HydrophobicContact CD1-CB 4.23Å; L183-K199 WeakPolarHBondContact O-CB 3.27Å; L183-V202 WeakPolarHBondContact O-CG2 3.29Å
184I97.7Very high92.4Very high0 Ų037.4 Ų37.40%019%0.193CC..EExtended strand (participates in β ladder)trans-88.1-50.5167.3-63168.9000109.2P157 G173 Q175 N182 A198 K199 V202 I204 I210 F238 F240P157-I184 HydrophobicContact CB-CG2 3.74Å; P157-I184 HydrophobicContact CG-CD1 4.31Å; P157-I184 HydrophobicContact CG-CG1 4.33Å; P157-I184 HydrophobicContact CG-CG2 4.28Å; G173-I184 WeakPolarHBondContact O-CB 3.49Å; G173-I184 PolarHBondContact O-N 2.85Å; Q175-I184 HydrophobicContact CB-CD1 4.43Å; N182-I184 PolarHBondContact O-N 3.3Å; I184-A198 HydrophobicContact CG2-CB 4.32Å; I184-A198 WeakPolarHBondContact O-CA 3.28Å; I184-A198 WeakPolarHBondContact O-CB 3.18Å; I184-K199 PolarHBondContact O-N 3.18Å; I184-V202 HydrophobicContact CG1-CG1 4.08Å; I184-I204 HydrophobicContact CD1-CD1 4.15Å; I184-I210 HydrophobicContact CD1-CG2 4.39Å; I184-F238 HydrophobicContact CB-CE1 4.38Å; I184-F238 HydrophobicContact CB-CZ 4.25Å; I184-F238 HydrophobicContact CG2-CE1 4.12Å; I184-F238 HydrophobicContact CG2-CZ 4.06Å; I184-F240 HydrophobicContact CD1-CE1 4.46Å; I184-F240 HydrophobicContact CG2-CB 4.18Å; I184-F240 HydrophobicContact CG2-CG 4.38Å
185G96.8Very high92Very high4 Ų437.5 Ų37.54%0.04119%0.194CC..EExtended strand (participates in β ladder)trans-170.9154.1-177.800000112.9T172 G173 F238T172-G185 WeakPolarHBondContact CA-O 3.17Å; T172-G185 WeakPolarHBondContact CG2-O 3.33Å; G173-G185 PolarHBondContact N-O 2.98Å; G173-G185 PolarHBondContact O-N 3.44Å; G185-F238 WeakPolarHBondContact O-CE2 3.34Å
186K96.3Very high91.6Very high21 Ų2138.7 Ų38.79%0.09120%0.199CC..EExtended strand (participates in β ladder)trans-138.6123.7-178.7-179.6173.9-176.1-1730109Y160 I170 I171 T172 L183 D273 I276 L278Y160-K186 PolarHBondContact OH-O 3.42Å; I170-K186 HydrophobicContact CD1-CD 4.27Å; I170-K186 HydrophobicContact CD1-CG 3.5Å; I170-K186 HydrophobicContact CG1-CG 4.02Å; I171-K186 WeakPolarHBondContact O-CA 3.39Å; T172-K186 HydrophobicContact CG2-CB 3.9Å; T172-K186 HydrophobicContact CG2-CD 4.48Å; T172-K186 HydrophobicContact CG2-CG 4.15Å; L183-K186 HydrophobicContact CD1-CB 4.23Å; K186-D273 WeakPolarHBondContact CE-O 3.49Å; K186-D273 PolarHBondContact NZ-O 2.93Å; K186-D273 IonicContact NZ-OD1 3.65Å; K186-D273 PolarHBondContact NZ-OD1 3.05Å; K186-D273 IonicContact NZ-OD2 2.86Å; K186-D273 PolarHBondContact NZ-OD2 3.36Å; K186-I276 VanDerWaalsContact CE-O 3.24Å; K186-I276 WeakPolarHBondContact CE-O 3.39Å; K186-I276 PolarHBondContact NZ-O 3.4Å; K186-I276 VanDerWaalsContact NZ-O 3.08Å; K186-L278 HydrophobicContact CD-CD2 4.17Å; K186-L278 HydrophobicContact CG-CD2 4.26Å
187G94.7Very high91.5Very high3 Ų341.9 Ų41.93%0.03122%0.224CC..EExtended strand (participates in β ladder)trans-146.6144.5-172.700000114.2I170 I171 P189I170-G187 VanDerWaalsContact CD1-C 3.49Å; I170-G187 VanDerWaalsContact CD1-O 3.25Å; I170-G187 WeakPolarHBondContact CD1-O 3.31Å; I171-G187 PolarHBondContact N-O 3.48Å; I171-G187 PolarHBondContact O-N 3.05Å; G187-P189 WeakPolarHBondContact O-CD 3.43Å
188N93.7Very high91.5Very high20 Ų2037.8 Ų37.811%0.10721%0.211CC..  trans-78.8115168.1-179-14.3000108.5Q190 W191N188-Q190 PolarHBondContact O-N 3.47Å; N188-Q190 VanDerWaalsContact O-N 3.12Å; N188-Q190 WeakPolarHBondContact OD1-CB 3.36Å; N188-Q190 PolarHBondContact OD1-N 3.48Å; N188-W191 HydrophobicContact CB-CB 4.5Å; N188-W191 HydrophobicContact CB-CD2 3.68Å; N188-W191 HydrophobicContact CB-CE3 3.98Å; N188-W191 HydrophobicContact CB-CG 3.9Å; N188-W191 HydrophobicContact CB-CZ2 4.46Å; N188-W191 PolarHBondContact ND2-NE1 3.43Å; N188-W191 PolarHBondContact O-N 2.91Å; N188-W191 VanDerWaalsContact O-N 3.14Å
189P92.5Very high91.5Very high3 Ų335 Ų352%0.01920%0.196CC..THydrogen-bonded Turntrans-68.8-7.1-17929.9-35.3000113.7A164 I171 G187 Q193A164-P189 HydrophobicContact CB-CB 3.79Å; A164-P189 HydrophobicContact CB-CG 3.84Å; I171-P189 HydrophobicContact CD1-CB 3.96Å; I171-P189 HydrophobicContact CD1-CG 4.16Å; I171-P189 HydrophobicContact CG1-CB 4.37Å; I171-P189 HydrophobicContact CG1-CG 4.11Å; G187-P189 WeakPolarHBondContact O-CD 3.43Å; P189-Q193 PolarHBondContact O-NE2 2.91Å
190Q89Confident91.5Very high45 Ų4540.1 Ų40.121%0.2121%0.207CC..THydrogen-bonded Turntrans-91.1-2.7173.7-51.2-48.1-5000113.8R64 H165 G168 N188 A288R64-Q190 PolarHBondContact NH1-O 3.39Å; H165-Q190 PolarHBondContact O-NE2 3Å; G168-Q190 WeakPolarHBondContact O-CG 3.31Å; G168-Q190 PolarHBondContact O-NE2 2.77Å; N188-Q190 PolarHBondContact O-N 3.47Å; N188-Q190 VanDerWaalsContact O-N 3.12Å; N188-Q190 WeakPolarHBondContact OD1-CB 3.36Å; N188-Q190 PolarHBondContact OD1-N 3.48Å; Q190-A288 WeakPolarHBondContact O-CB 3.42Å
191W87.1Confident91.3Very high19 Ų1943.5 Ų43.57%0.07222%0.218CC..SBendtrans-84.6172.9174.7-74.3-5.2000111.9N188 Q193 L278 P279 N281 F284 E285N188-W191 HydrophobicContact CB-CB 4.5Å; N188-W191 HydrophobicContact CB-CD2 3.68Å; N188-W191 HydrophobicContact CB-CE3 3.98Å; N188-W191 HydrophobicContact CB-CG 3.9Å; N188-W191 HydrophobicContact CB-CZ2 4.46Å; N188-W191 PolarHBondContact ND2-NE1 3.43Å; N188-W191 PolarHBondContact O-N 2.91Å; N188-W191 VanDerWaalsContact O-N 3.14Å; W191-Q193 PolarHBondContact O-N 3Å; W191-Q193 PolarHBondContact O-NE2 3.3Å; W191-L278 HydrophobicContact CE3-CD1 4.42Å; W191-L278 HydrophobicContact CH2-CB 3.76Å; W191-L278 HydrophobicContact CH2-CD1 4.14Å; W191-L278 HydrophobicContact CZ2-CB 4.4Å; W191-L278 HydrophobicContact CZ3-CB 4.22Å; W191-L278 HydrophobicContact CZ3-CD1 3.71Å; W191-P279 VanDerWaalsContact CH2-O 3.32Å; W191-P279 WeakPolarHBondContact CH2-O 3.37Å; W191-P279 VanDerWaalsContact CZ2-O 3.24Å; W191-P279 WeakPolarHBondContact CZ2-O 3.49Å; W191-N281 HydrophobicContact CH2-CB 3.9Å; W191-N281 HydrophobicContact CZ2-CB 3.68Å; W191-F284 HydrophobicContact CB-CB 4.33Å; W191-F284 HydrophobicContact CD2-CB 4.08Å; W191-F284 AromaticContact CD2-CD2 3.75Å; W191-F284 HydrophobicContact CD2-CD2 3.75Å; W191-F284 HydrophobicContact CD2-CG 4.41Å; W191-F284 AromaticContact CE3-CD2 3.5Å; W191-F284 HydrophobicContact CE3-CD2 3.5Å; W191-F284 VanDerWaalsContact CE3-CD2 3.5Å; W191-F284 HydrophobicContact CE3-CE2 4.07Å; W191-F284 HydrophobicContact CG-CB 3.92Å; W191-F284 HydrophobicContact CG-CD2 4.26Å; W191-F284 HydrophobicContact CH2-CD2 4.46Å; W191-F284 AromaticContact CZ3-CD2 3.88Å; W191-F284 HydrophobicContact CZ3-CD2 3.88Å; W191-F284 HydrophobicContact CZ3-CE2 4.24Å; W191-E285 PolarHBondContact NE1-OE1 2.81Å
192P80.6Confident91.3Very high0 Ų042.2 Ų42.20%021%0.213CC..  trans-49134.1175.3-30.337.8000112.2R64 W194 Y196 F284 E287R64-P192 HydrophobicContact CB-CB 4.31Å; P192-W194 PolarHBondContact O-N 2.97Å; P192-Y196 PolarHBondContact O-OH 3.12Å; P192-F284 HydrophobicContact CG-CB 4.42Å; P192-F284 HydrophobicContact CG-CD1 4.41Å; P192-E287 HydrophobicContact CG-CB 3.87Å
193Q80.6Confident91.3Very high12 Ų1240.7 Ų40.76%0.05621%0.208CC..  trans-98.194.2-166.2-62.4-74.2-67.400110.1A63 T162 H163 P189 W191A63-Q193 HydrophobicContact CB-CB 3.92Å; A63-Q193 HydrophobicContact CB-CG 4.33Å; A63-Q193 PolarHBondContact N-O 3.42Å; T162-Q193 PolarHBondContact O-NE2 3.47Å; T162-Q193 PolarHBondContact O-OE1 3.47Å; H163-Q193 PolarHBondContact ND1-OE1 2.91Å; P189-Q193 PolarHBondContact O-NE2 2.91Å; W191-Q193 PolarHBondContact O-N 3Å; W191-Q193 PolarHBondContact O-NE2 3.3Å
194W79.9Confident91.3Very high52 Ų5238 Ų3820%0.19719%0.194CC..SBendtrans-137.1-177.7174.57326.3000111.5A66 P67 R161 P192 Y196A66-W194 HydrophobicContact CB-CB 3.69Å; A66-W194 HydrophobicContact CB-CD2 4.24Å; A66-W194 HydrophobicContact CB-CE3 3.56Å; A66-W194 HydrophobicContact CB-CG 4.36Å; P67-W194 HydrophobicContact CG-CD2 4.02Å; P67-W194 HydrophobicContact CG-CE3 3.31Å; P67-W194 HydrophobicContact CG-CH2 3.43Å; P67-W194 VanDerWaalsContact CG-CH2 3.43Å; P67-W194 HydrophobicContact CG-CZ2 4.14Å; P67-W194 HydrophobicContact CG-CZ3 3.08Å; R161-W194 WeakPolarHBondContact CB-O 3.22Å; R161-W194 WeakPolarHBondContact CG-O 2.96Å; P192-W194 PolarHBondContact O-N 2.97Å; W194-Y196 AromaticContact CD1-CD1 3.78Å; W194-Y196 AromaticContact CD1-CD2 3.48Å; W194-Y196 VanDerWaalsContact CD1-CD2 3.48Å; W194-Y196 AromaticContact CD1-CE1 3.8Å; W194-Y196 AromaticContact CD1-CE2 3.51Å; W194-Y196 AromaticContact CD1-CG 3.61Å; W194-Y196 AromaticContact CD1-CZ 3.66Å; W194-Y196 AromaticContact CE2-CD1 3.99Å; W194-Y196 AromaticContact CE2-CE1 3.73Å; W194-Y196 HydrophobicContact CG-CE2 4.48Å; W194-Y196 HydrophobicContact CZ2-CD1 4.41Å; W194-Y196 HydrophobicContact CZ2-CE1 4.08Å; W194-Y196 AromaticContact NE1-CD1 3.02Å; W194-Y196 AromaticContact NE1-CD2 3.66Å; W194-Y196 AromaticContact NE1-CE1 3.06Å; W194-Y196 AromaticContact NE1-CE2 3.7Å; W194-Y196 AromaticContact NE1-CG 3.32Å; W194-Y196 VanDerWaalsContact NE1-CG 3.32Å; W194-Y196 AromaticContact NE1-CZ 3.41Å
195F88.6Confident91.3Very high12 Ų1238.4 Ų38.45%0.05320%0.198CC..  trans-88.4105.5168.6-77-85.9000111.3L69 V123 A159 Y160 R161 Y241L69-F195 HydrophobicContact CD1-CB 4.16Å; L69-F195 HydrophobicContact CD2-CB 4.3Å; L69-F195 HydrophobicContact CD2-CD2 4.08Å; L69-F195 HydrophobicContact CD2-CG 4.43Å; V123-F195 HydrophobicContact CG1-CE1 4.3Å; V123-F195 HydrophobicContact CG1-CZ 4Å; V123-F195 HydrophobicContact CG2-CZ 4.44Å; A159-F195 HydrophobicContact CB-CB 3.96Å; Y160-F195 CarbonylContact O-C 3.54Å; Y160-F195 VanDerWaalsContact O-CA 3.29Å; Y160-F195 WeakPolarHBondContact O-CA 3.43Å; R161-F195 HydrophobicContact CB-CD1 3.81Å; R161-F195 HydrophobicContact CB-CE1 3.92Å; R161-F195 HydrophobicContact CB-CG 4.17Å; R161-F195 HydrophobicContact CB-CZ 4.33Å; F195-Y241 HydrophobicContact CB-CD2 4.46Å; F195-Y241 AromaticContact CD1-CD2 3.59Å; F195-Y241 HydrophobicContact CD1-CD2 3.59Å; F195-Y241 HydrophobicContact CD1-CE2 4.31Å; F195-Y241 HydrophobicContact CD2-CD2 4Å; F195-Y241 AromaticContact CD2-CE2 3.91Å; F195-Y241 HydrophobicContact CD2-CE2 3.91Å; F195-Y241 AromaticContact CE1-CD2 3.64Å; F195-Y241 HydrophobicContact CE1-CD2 3.64Å; F195-Y241 HydrophobicContact CE1-CE2 4.19Å; F195-Y241 HydrophobicContact CE2-CD2 4.05Å; F195-Y241 AromaticContact CE2-CE2 3.79Å; F195-Y241 HydrophobicContact CE2-CE2 3.79Å; F195-Y241 AromaticContact CG-CD2 3.76Å; F195-Y241 HydrophobicContact CG-CD2 3.76Å; F195-Y241 HydrophobicContact CG-CE2 4.16Å; F195-Y241 AromaticContact CZ-CD2 3.87Å; F195-Y241 HydrophobicContact CZ-CD2 3.87Å; F195-Y241 AromaticContact CZ-CE2 3.93Å; F195-Y241 HydrophobicContact CZ-CE2 3.93Å
196Y89.9Confident91.3Very high28 Ų2843.6 Ų43.611%0.1122%0.22CC..EExtended strand (participates in β ladder)trans-75151.2174.7-67.1-89.8000111A159 Y160 P192 W194 A198 F284A159-Y196 CarbonylContact C-O 3.56Å; A159-Y196 WeakPolarHBondContact CA-O 3.47Å; A159-Y196 VanDerWaalsContact CB-O 3.3Å; A159-Y196 WeakPolarHBondContact CB-O 3.29Å; Y160-Y196 WeakPolarHBondContact CD1-O 3.48Å; Y160-Y196 PolarHBondContact N-O 2.93Å; Y160-Y196 PolarHBondContact O-N 3.34Å; P192-Y196 PolarHBondContact O-OH 3.12Å; W194-Y196 AromaticContact CD1-CD1 3.78Å; W194-Y196 AromaticContact CD1-CD2 3.48Å; W194-Y196 VanDerWaalsContact CD1-CD2 3.48Å; W194-Y196 AromaticContact CD1-CE1 3.8Å; W194-Y196 AromaticContact CD1-CE2 3.51Å; W194-Y196 AromaticContact CD1-CG 3.61Å; W194-Y196 AromaticContact CD1-CZ 3.66Å; W194-Y196 AromaticContact CE2-CD1 3.99Å; W194-Y196 AromaticContact CE2-CE1 3.73Å; W194-Y196 HydrophobicContact CG-CE2 4.48Å; W194-Y196 HydrophobicContact CZ2-CD1 4.41Å; W194-Y196 HydrophobicContact CZ2-CE1 4.08Å; W194-Y196 AromaticContact NE1-CD1 3.02Å; W194-Y196 AromaticContact NE1-CD2 3.66Å; W194-Y196 AromaticContact NE1-CE1 3.06Å; W194-Y196 AromaticContact NE1-CE2 3.7Å; W194-Y196 AromaticContact NE1-CG 3.32Å; W194-Y196 VanDerWaalsContact NE1-CG 3.32Å; W194-Y196 AromaticContact NE1-CZ 3.41Å; Y196-A198 PolarHBondContact O-N 3.47Å; Y196-F284 HydrophobicContact CE1-CE2 4.44Å
197P92.5Very high91.2Very high106 Ų10644.9 Ų44.969%0.68824%0.239SC*.EExtended strand (participates in β ladder)trans-57.6128.6173.3-23.233.8000111.7Y160Y160-P197 VanDerWaalsContact CE1-O 3.24Å; Y160-P197 WeakPolarHBondContact CE1-O 3.35Å
198A94.9Very high91.3Very high12 Ų1245.1 Ų45.110%0.09924%0.24CC..PPolyproline II helixtrans-73.9164.6174.700000111P157 F158 Y160 I184 Y196 Q200P157-A198 HydrophobicContact CB-CB 4.46Å; F158-A198 VanDerWaalsContact C-CB 3.41Å; F158-A198 PolarHBondContact O-N 3.49Å; Y160-A198 HydrophobicContact CD1-CB 4.36Å; I184-A198 HydrophobicContact CG2-CB 4.32Å; I184-A198 WeakPolarHBondContact O-CA 3.28Å; I184-A198 WeakPolarHBondContact O-CB 3.18Å; Y196-A198 PolarHBondContact O-N 3.47Å; A198-Q200 PolarHBondContact O-N 3.33Å
199K93.2Very high91.4Very high131 Ų13145.3 Ų45.357%0.5724%0.241SC*.PPolyproline II helixtrans-59.2129.1169.7-17268177-176.40109.2L183 I184 V202L183-K199 WeakPolarHBondContact O-CB 3.27Å; I184-K199 PolarHBondContact O-N 3.18Å; K199-V202 HydrophobicContact CB-CG2 4.25Å; K199-V202 HydrophobicContact CG-CG2 4.46Å
200Q90.3Very high91.6Very high159 Ų15945.2 Ų45.274%0.74324%0.24SC*.THydrogen-bonded Turntrans-65.4153.1178.2-63.5179.21.200111.4A198 V202A198-Q200 PolarHBondContact O-N 3.33Å; Q200-V202 VanDerWaalsContact C-N 3.34Å; Q200-V202 PolarHBondContact O-N 3.46Å
201N90.3Very high91.9Very high117 Ų11743.1 Ų43.163%0.62623%0.23SC*.THydrogen-bonded Turntrans68.518.8173.4-51.6-29.9000116.4M635N201-M635 WeakPolarHBondContact OD1-CE 3.24Å; N201-M635 PolarHBondContact OD1-SD 3.46Å
202V95.6Very high92.3Very high12 Ų1242.2 Ų42.27%0.07323%0.227CC..  trans-81.4130.5168.2-175.20000109.3P157 Q175 L183 I184 K199 Q200P157-V202 WeakPolarHBondContact CD-O 3.29Å; P157-V202 HydrophobicContact CG-CG1 4.37Å; Q175-V202 HydrophobicContact CB-CG1 4Å; L183-V202 WeakPolarHBondContact O-CG2 3.29Å; I184-V202 HydrophobicContact CG1-CG1 4.08Å; K199-V202 HydrophobicContact CB-CG2 4.25Å; K199-V202 HydrophobicContact CG-CG2 4.46Å; Q200-V202 VanDerWaalsContact C-N 3.34Å; Q200-V202 PolarHBondContact O-N 3.46Å
203S96.7Very high93Very high41 Ų4142.2 Ų42.229%0.28723%0.227SC..  trans-130.4124.2176.1-54.40000108.9I155 H156 R177I155-S203 WeakPolarHBondContact O-CA 3.46Å; H156-S203 PolarHBondContact CE1-OG 3.18Å; H156-S203 PolarHBondContact ND1-OG 3.21Å; R177-S203 PolarHBondContact NH2-O 3.03Å
204I97.6Very high93.7Very high0 Ų041.6 Ų41.60%022%0.224CC..BIsolated β-bridgetrans-104121.1179.2-59.1160.4000107.7Y149 T154 I155 P157 Q175 I184 D208 I210 F240Y149-I204 HydrophobicContact CD1-CG2 3.94Å; Y149-I204 HydrophobicContact CD2-CG2 4.08Å; Y149-I204 HydrophobicContact CE1-CG2 4.49Å; Y149-I204 HydrophobicContact CG-CG2 3.68Å; T154-I204 CarbonylContact C-O 3.53Å; T154-I204 VanDerWaalsContact CA-O 3.3Å; T154-I204 WeakPolarHBondContact CA-O 3.4Å; T154-I204 WeakPolarHBondContact CG2-O 3.34Å; I155-I204 HydrophobicContact CD1-CB 4.21Å; I155-I204 HydrophobicContact CD1-CD1 4.13Å; I155-I204 HydrophobicContact CD1-CG2 4.42Å; I155-I204 HydrophobicContact CG1-CB 3.69Å; I155-I204 HydrophobicContact CG1-CD1 4.22Å; I155-I204 HydrophobicContact CG1-CG1 4.46Å; I155-I204 HydrophobicContact CG1-CG2 4.29Å; I155-I204 PolarHBondContact N-O 3.11Å; I155-I204 PolarHBondContact O-N 2.65Å; P157-I204 HydrophobicContact CG-CD1 3.58Å; P157-I204 HydrophobicContact CG-CG1 4.33Å; Q175-I204 HydrophobicContact CB-CG1 3.97Å; Q175-I204 HydrophobicContact CG-CB 4.47Å; Q175-I204 HydrophobicContact CG-CG1 3.73Å; I184-I204 HydrophobicContact CD1-CD1 4.15Å; I204-D208 WeakPolarHBondContact CA-OD2 3.35Å; I204-D208 HydrophobicContact CG2-CB 4.09Å; I204-I210 HydrophobicContact CD1-CD1 4.22Å; I204-I210 HydrophobicContact CD1-CG1 4.25Å; I204-I210 HydrophobicContact CG2-CD1 4.15Å; I204-I210 HydrophobicContact CG2-CG1 4.05Å; I204-F240 HydrophobicContact CD1-CE2 4.11Å; I204-F240 HydrophobicContact CD1-CZ 3.93Å
205G96.5Very high94.5Very high9 Ų939.4 Ų39.49%0.09322%0.216CC..  trans-123.9170.6178.800000111.5Y149 G207 D208Y149-G205 VanDerWaalsContact CD1-C 3.41Å; Y149-G205 VanDerWaalsContact CD1-O 3.31Å; Y149-G205 WeakPolarHBondContact CD1-O 3.22Å; G205-G207 PolarHBondContact O-N 2.98Å; G205-D208 PolarHBondContact N-OD2 3.2Å; G205-D208 VanDerWaalsContact O-CB 3.23Å; G205-D208 WeakPolarHBondContact O-CB 3.16Å; G205-D208 PolarHBondContact O-N 2.9Å; G205-D208 VanDerWaalsContact O-N 3.08Å
206K96.6Very high94.9Very high113 Ų11338.9 Ų38.949%0.49121%0.214SC..THydrogen-bonded Turntrans-52.3131.3-177.6-167.3173.6-166164.20112.2Y149 D150 E151 D152 D208Y149-K206 CarbonylContact O-C 3.48Å; Y149-K206 WeakPolarHBondContact O-CA 3.27Å; D150-K206 WeakPolarHBondContact O-CE 3.44Å; D150-K206 WeakPolarHBondContact OD1-CE 3.33Å; D150-K206 IonicContact OD1-NZ 2.83Å; E151-K206 WeakPolarHBondContact O-CB 3.49Å; D152-K206 WeakPolarHBondContact OD1-CD 3.2Å; D152-K206 IonicContact OD1-NZ 3.48Å; D152-K206 PolarHBondContact OD1-NZ 2.62Å; K206-D208 VanDerWaalsContact C-N 3.34Å
207G95.2Very high95.3Very high49 Ų4939.1 Ų39.151%0.50522%0.217SC..THydrogen-bonded Turntrans90.3-9.8-178.900000114.6Y149 G205Y149-G207 PolarHBondContact O-N 2.9Å; G205-G207 PolarHBondContact O-N 2.98Å
208D96.6Very high95.5Very high7 Ų734.1 Ų34.14%0.03718%0.184CC..  trans-68.9151.9170.7-67.9-19.6000111Y149 Q175 R177 I204 G205 K206Y149-D208 WeakPolarHBondContact CB-O 3.38Å; Y149-D208 PolarHBondContact N-O 3.46Å; Q175-D208 HydrophobicContact CG-CB 4.25Å; Q175-D208 PolarHBondContact NE2-OD1 2.97Å; Q175-D208 PolarHBondContact NE2-OD2 2.95Å; R177-D208 WeakPolarHBondContact CB-OD1 3.37Å; R177-D208 WeakPolarHBondContact CG-OD1 3.29Å; R177-D208 IonicContact CZ-OD1 3.42Å; R177-D208 IonicContact CZ-OD2 2.79Å; R177-D208 IonicContact NE-OD1 2.62Å; R177-D208 PolarHBondContact NE-OD1 2.95Å; R177-D208 IonicContact NE-OD2 2.9Å; R177-D208 PolarHBondContact NE-OD2 2.82Å; R177-D208 IonicContact NH2-OD1 3.67Å; R177-D208 PolarHBondContact NH2-OD1 3.25Å; R177-D208 IonicContact NH2-OD2 3.9Å; R177-D208 PolarHBondContact NH2-OD2 2.89Å; I204-D208 WeakPolarHBondContact CA-OD2 3.35Å; I204-D208 HydrophobicContact CG2-CB 4.09Å; G205-D208 PolarHBondContact N-OD2 3.2Å; G205-D208 VanDerWaalsContact O-CB 3.23Å; G205-D208 WeakPolarHBondContact O-CB 3.16Å; G205-D208 PolarHBondContact O-N 2.9Å; G205-D208 VanDerWaalsContact O-N 3.08Å; K206-D208 VanDerWaalsContact C-N 3.34Å
209I95.3Very high95.6Very high25 Ų2536.7 Ų36.713%0.12820%0.199CC..EExtended strand (participates in β ladder)trans-106.2125.2171.9-50.9176.9000108.2C147 L148 Y176 V211 E263 L266C147-I209 WeakPolarHBondContact O-CA 3.33Å; L148-I209 HydrophobicContact CD1-CG1 4.37Å; Y176-I209 WeakPolarHBondContact CB-O 3.49Å; Y176-I209 HydrophobicContact CD1-CB 4.21Å; Y176-I209 HydrophobicContact CD1-CD1 4Å; Y176-I209 HydrophobicContact CD1-CG1 4.29Å; Y176-I209 HydrophobicContact CE1-CD1 4.35Å; Y176-I209 PolarHBondContact N-O 3.4Å; Y176-I209 PolarHBondContact O-N 3.44Å; I209-V211 HydrophobicContact CB-CG1 4.4Å; I209-V211 HydrophobicContact CG2-CG1 3.61Å; I209-E263 WeakPolarHBondContact CD1-OE2 3.24Å; I209-L266 HydrophobicContact CD1-CD1 4.4Å; I209-L266 HydrophobicContact CG2-CD1 4.39Å
210I96Very high95.7Very high1 Ų134.4 Ų34.41%0.00520%0.2CC..EExtended strand (participates in β ladder)trans-90.7123.8172.6-48.6171.3000106.9Y124 L126 S146 C147 Y149 I184 I204 F240Y124-I210 HydrophobicContact CD1-CD1 4.16Å; Y124-I210 HydrophobicContact CE1-CD1 3.76Å; L126-I210 HydrophobicContact CD1-CG2 3.8Å; L126-I210 HydrophobicContact CD2-CB 4.37Å; L126-I210 HydrophobicContact CD2-CG2 3.93Å; L126-I210 HydrophobicContact CG-CG2 4.46Å; S146-I210 CarbonylContact C-O 3.6Å; S146-I210 VanDerWaalsContact CA-O 3.29Å; S146-I210 WeakPolarHBondContact CA-O 3.42Å; C147-I210 PolarHBondContact N-O 3.07Å; C147-I210 PolarHBondContact O-N 2.87Å; Y149-I210 HydrophobicContact CD2-CD1 4.14Å; I184-I210 HydrophobicContact CD1-CG2 4.39Å; I204-I210 HydrophobicContact CD1-CD1 4.22Å; I204-I210 HydrophobicContact CD1-CG1 4.25Å; I204-I210 HydrophobicContact CG2-CD1 4.15Å; I204-I210 HydrophobicContact CG2-CG1 4.05Å; I210-F240 HydrophobicContact CD1-CZ 4.19Å; I210-F240 HydrophobicContact CG2-CE1 3.88Å; I210-F240 HydrophobicContact CG2-CZ 4.33Å
211V95.3Very high95.9Very high0 Ų029.2 Ų29.20%017%0.173CC..EExtended strand (participates in β ladder)trans-127.9149.3-175.8-56.40000111.6M145 G173 Y174 F181 I209 L266 Y270M145-V211 CarbonylContact O-C 3.6Å; M145-V211 VanDerWaalsContact O-CA 3.25Å; M145-V211 WeakPolarHBondContact O-CA 3.24Å; G173-V211 CarbonylContact C-O 3.52Å; G173-V211 VanDerWaalsContact CA-O 3.31Å; G173-V211 WeakPolarHBondContact CA-O 3.48Å; Y174-V211 HydrophobicContact CD2-CG2 4.32Å; Y174-V211 HydrophobicContact CG-CG2 4.47Å; Y174-V211 PolarHBondContact N-O 3.49Å; Y174-V211 PolarHBondContact O-N 3.08Å; F181-V211 HydrophobicContact CD1-CG2 4.11Å; F181-V211 HydrophobicContact CE1-CG2 3.99Å; I209-V211 HydrophobicContact CB-CG1 4.4Å; I209-V211 HydrophobicContact CG2-CG1 3.61Å; V211-L266 HydrophobicContact CG1-CD1 3.82Å; V211-Y270 HydrophobicContact CB-CE1 4.23Å; V211-Y270 HydrophobicContact CG2-CE1 4.01Å
212A95.7Very high96.2Very high0 Ų029.6 Ų29.60%018%0.175CC..EExtended strand (participates in β ladder)trans-140.8149.5171.600000111.2L126 N144 M145 T172 F238L126-A212 HydrophobicContact CB-CB 4.28Å; L126-A212 HydrophobicContact CD2-CB 4.13Å; N144-A212 WeakPolarHBondContact CA-O 3.37Å; M145-A212 HydrophobicContact CE-CB 3.48Å; M145-A212 VanDerWaalsContact CE-CB 3.48Å; M145-A212 PolarHBondContact N-O 2.52Å; M145-A212 PolarHBondContact O-N 2.93Å; T172-A212 CarbonylContact O-C 3.6Å; T172-A212 WeakPolarHBondContact O-CA 3.35Å; A212-F238 HydrophobicContact CB-CB 3.7Å; A212-F238 HydrophobicContact CB-CD1 4.44Å; A212-F238 HydrophobicContact CB-CG 4.11Å
213Q95Very high96.2Very high0 Ų033.8 Ų33.80%020%0.201CC..EExtended strand (participates in β ladder)trans-131.8128178.7175.1169.886.700109.4A142 L143 N144 I171 T172 I215 Y270A142-Q213 HydrophobicContact CB-CG 4.39Å; L143-Q213 CarbonylContact O-C 3.48Å; L143-Q213 WeakPolarHBondContact O-CA 3.29Å; N144-Q213 WeakPolarHBondContact OD1-CG 3.1Å; N144-Q213 PolarHBondContact OD1-NE2 3.19Å; I171-Q213 CarbonylContact C-O 3.59Å; I171-Q213 VanDerWaalsContact CA-O 3.31Å; I171-Q213 WeakPolarHBondContact CA-O 3.39Å; T172-Q213 PolarHBondContact N-O 3.14Å; T172-Q213 PolarHBondContact O-N 2.78Å; Q213-I215 HydrophobicContact CG-CD1 3.81Å; Q213-I215 HydrophobicContact CG-CG1 4.46Å; Q213-Y270 HydrophobicContact CB-CD1 3.93Å; Q213-Y270 HydrophobicContact CB-CE1 3.84Å
214C96.6Very high96.2Very high0 Ų036 Ų360%021%0.213CC..EExtended strand (participates in β ladder)trans-107.5136.7171.2-58.20000109.6A142 L143 I171 F216 C236A142-C214 CarbonylContact C-O 3.58Å; A142-C214 VanDerWaalsContact CA-O 3.31Å; A142-C214 WeakPolarHBondContact CA-O 3.37Å; L143-C214 PolarHBondContact N-O 2.9Å; L143-C214 PolarHBondContact O-N 2.88Å; I171-C214 HydrophobicContact CG1-CB 4.15Å; C214-F216 HydrophobicContact CB-CD2 4.26Å; C214-F216 HydrophobicContact CB-CE2 3.4Å; C214-F216 VanDerWaalsContact CB-CE2 3.4Å; C214-F216 HydrophobicContact CB-CZ 3.71Å; C214-C236 HydrophobicContact CB-CB 3.81Å; C214-C236 WeakPolarHBondContact CB-SG 3.25Å; C214-C236 WeakPolarHBondContact SG-CA 3.39Å; C214-C236 WeakPolarHBondContact SG-CB 3.15Å; C214-C236 CovalentContact SG-SG 2.02Å; C214-C236 PolarHBondContact SG-SG 2.79Å
215I97.1Very high96.1Very high6 Ų636.2 Ų36.23%0.03121%0.214CC..EExtended strand (participates in β ladder)trans-114.1129.5176.2-52.6-64.3000109.2E140 F141 A142 R169 I170 Q213 R275E140-I215 HydrophobicContact CG-CG2 3.62Å; F141-I215 WeakPolarHBondContact O-CA 3.26Å; A142-I215 HydrophobicContact CB-CD1 3.66Å; R169-I215 PolarHBondContact N-O 2.87Å; I170-I215 HydrophobicContact CG2-CB 3.54Å; I170-I215 HydrophobicContact CG2-CG1 3.5Å; I170-I215 VanDerWaalsContact CG2-CG1 3.5Å; I170-I215 HydrophobicContact CG2-CG2 4.34Å; I170-I215 PolarHBondContact O-N 3.29Å; Q213-I215 HydrophobicContact CG-CD1 3.81Å; Q213-I215 HydrophobicContact CG-CG1 4.46Å; I215-R275 HydrophobicContact CD1-CB 4.48Å; I215-R275 HydrophobicContact CD1-CG 3.97Å
216F97.1Very high96Very high0 Ų038.1 Ų38.10%023%0.229CC..EExtended strand (participates in β ladder)trans-119.8149.3-176.5-61.9-83.4000111.4I134 E140 F141 L143 A164 L167 C214 E234 M235 C236I134-F216 HydrophobicContact CD1-CB 4.16Å; I134-F216 HydrophobicContact CD1-CD1 3.61Å; I134-F216 HydrophobicContact CD1-CD2 3.69Å; I134-F216 HydrophobicContact CD1-CE1 3.82Å; I134-F216 HydrophobicContact CD1-CE2 3.9Å; I134-F216 HydrophobicContact CD1-CG 3.54Å; I134-F216 HydrophobicContact CD1-CZ 3.95Å; I134-F216 HydrophobicContact CG1-CD2 4.12Å; I134-F216 HydrophobicContact CG1-CE2 4.46Å; I134-F216 HydrophobicContact CG1-CG 4.28Å; I134-F216 HydrophobicContact CG2-CB 4.28Å; E140-F216 CarbonylContact C-O 3.58Å; E140-F216 VanDerWaalsContact CA-O 3.32Å; E140-F216 WeakPolarHBondContact CA-O 3.28Å; F141-F216 PolarHBondContact N-O 3.12Å; F141-F216 PolarHBondContact O-N 3.14Å; L143-F216 HydrophobicContact CB-CE2 4.08Å; L143-F216 HydrophobicContact CD1-CD2 4.4Å; L143-F216 HydrophobicContact CD1-CE2 3.75Å; L143-F216 HydrophobicContact CD1-CZ 4.43Å; L143-F216 HydrophobicContact CG-CD2 4.33Å; L143-F216 HydrophobicContact CG-CE2 3.96Å; A164-F216 HydrophobicContact CB-CE1 4.04Å; L167-F216 HydrophobicContact CB-CB 4.29Å; L167-F216 HydrophobicContact CB-CD1 3.84Å; L167-F216 VanDerWaalsContact O-CA 3.29Å; L167-F216 WeakPolarHBondContact O-CA 3.39Å; C214-F216 HydrophobicContact CB-CD2 4.26Å; C214-F216 HydrophobicContact CB-CE2 3.4Å; C214-F216 VanDerWaalsContact CB-CE2 3.4Å; C214-F216 HydrophobicContact CB-CZ 3.71Å; F216-E234 HydrophobicContact CD1-CG 4.33Å; F216-E234 HydrophobicContact CE1-CB 4.39Å; F216-E234 HydrophobicContact CE1-CG 4.12Å; F216-E234 WeakPolarHBondContact CE1-OE2 3.41Å; F216-M235 WeakPolarHBondContact CZ-O 3.32Å; F216-C236 HydrophobicContact CE2-CB 4.3Å; F216-C236 HydrophobicContact CZ-CB 3.92Å
217D97.2Very high95.8Very high34 Ų3433.6 Ų33.618%0.18221%0.21CC..  trans-118.8109167161.919.6000108P139 L167 R169 T219P139-D217 WeakPolarHBondContact O-CB 3.41Å; L167-D217 WeakPolarHBondContact CD2-O 3.07Å; L167-D217 PolarHBondContact O-N 2.02Å; R169-D217 HydrophobicContact CG-CB 3.99Å; R169-D217 IonicContact CZ-OD2 2.77Å; R169-D217 IonicContact NE-OD2 3.25Å; R169-D217 PolarHBondContact NE-OD2 2.92Å; R169-D217 IonicContact NH2-OD2 2.96Å; R169-D217 PolarHBondContact NH2-OD2 3.02Å; D217-T219 WeakPolarHBondContact OD1-CB 3.37Å; D217-T219 WeakPolarHBondContact OD1-CG2 3.43Å; D217-T219 PolarHBondContact OD1-N 3.19Å; D217-T219 VanDerWaalsContact OD1-N 3.11Å; D217-T219 PolarHBondContact OD1-OG1 2.86Å
218S96.8Very high95.3Very high0 Ų032.3 Ų32.30%020%0.197CC..  trans-107.219.9-177.468.90000112.8P135 K137 K138 S220 R221P135-S218 WeakPolarHBondContact O-CB 3.33Å; P135-S218 PolarHBondContact O-OG 3.12Å; K137-S218 PolarHBondContact N-O 3.25Å; K138-S218 WeakPolarHBondContact CB-OG 3.41Å; K138-S218 PolarHBondContact N-OG 2.84Å; K138-S218 PolarHBondContact O-N 2.83Å; K138-S218 PolarHBondContact O-OG 2.87Å; S218-S220 PolarHBondContact O-N 2.84Å; S218-R221 PolarHBondContact O-N 3.05Å
219T97.6Very high94.4Very high67 Ų6735.5 Ų35.541%0.41122%0.224SC..THydrogen-bonded Turntrans-54.7-34.5178.350.20000113.1K137 K138 P139 D217 R221K137-T219 WeakPolarHBondContact CD-O 3.38Å; K137-T219 PolarHBondContact NZ-O 2.92Å; K138-T219 PolarHBondContact O-N 2.91Å; P139-T219 HydrophobicContact CB-CG2 3.92Å; D217-T219 WeakPolarHBondContact OD1-CB 3.37Å; D217-T219 WeakPolarHBondContact OD1-CG2 3.43Å; D217-T219 PolarHBondContact OD1-N 3.19Å; D217-T219 VanDerWaalsContact OD1-N 3.11Å; D217-T219 PolarHBondContact OD1-OG1 2.86Å; T219-R221 VanDerWaalsContact C-N 3.31Å; T219-R221 PolarHBondContact O-N 2.85Å
220S95.3Very high93.4Very high83 Ų8340.5 Ų40.558%0.5825%0.246SC*.THydrogen-bonded Turntrans-75.5-12.6178.561.30000114.6S218S218-S220 PolarHBondContact O-N 2.84Å
221R94.4Very high92.3Very high50 Ų5043.3 Ų43.319%0.18928%0.276CS..  trans-93.3141.4-177.4-61.8-67.2-170.1126.21.5111.5P136 K137 L167 S218 T219 T225 L232P136-R221 HydrophobicContact CB-CB 4.42Å; P136-R221 WeakPolarHBondContact CB-O 3.44Å; K137-R221 VanDerWaalsContact CD-O 3.24Å; K137-R221 WeakPolarHBondContact CD-O 3.29Å; K137-R221 WeakPolarHBondContact CE-O 3.45Å; K137-R221 PolarHBondContact N-O 3.06Å; K137-R221 PolarHBondContact NZ-O 2.86Å; L167-R221 HydrophobicContact CD1-CG 3.86Å; L167-R221 HydrophobicContact CD2-CG 4.04Å; S218-R221 PolarHBondContact O-N 3.05Å; T219-R221 VanDerWaalsContact C-N 3.31Å; T219-R221 PolarHBondContact O-N 2.85Å; R221-T225 PolarHBondContact NH1-OG1 3.31Å; R221-L232 PolarHBondContact NH1-O 2.97Å; R221-L232 PolarHBondContact NH2-O 3.15Å
222D96.2Very high91.5Very high124 Ų12449.9 Ų49.966%0.66331%0.31SS*.SBendtrans-98.4-22.5174-63.7-48.5000113K137K137-D222 WeakPolarHBondContact CE-OD1 3.13Å; K137-D222 IonicContact NZ-OD1 2.69Å; K137-D222 PolarHBondContact NZ-OD1 2.76Å
223T95.8Very high91.1Very high101 Ų10151.8 Ų51.862%0.6232%0.32SS*.SBendtrans-122.9162.8-179.856.90000111.4T225T223-T225 PolarHBondContact O-N 2.76Å
224V96.3Very high91.1Very high88 Ų8851.8 Ų51.853%0.53332%0.32SS..PPolyproline II helixtrans-57.1132.4173.6177.30000109.4I134I134-V224 WeakPolarHBondContact O-CA 3.42Å
225T95.6Very high90.9Very high3 Ų353.6 Ų53.62%0.01833%0.329CS..EExtended strand (participates in β ladder)trans-98121.5175.5-55.70000108.8I134 L167 R221 T223 E234I134-T225 PolarHBondContact N-O 3.47Å; I134-T225 PolarHBondContact O-N 3.35Å; L167-T225 HydrophobicContact CD1-CG2 4.21Å; R221-T225 PolarHBondContact NH1-OG1 3.31Å; T223-T225 PolarHBondContact O-N 2.76Å; T225-E234 HydrophobicContact CG2-CB 4.03Å; T225-E234 HydrophobicContact CG2-CG 3.87Å
226A94.7Very high90.8Very high50 Ų5053.3 Ų53.341%0.41333%0.328SS..EExtended strand (participates in β ladder)trans-77157.8178.300000111.4E234A226-E234 PolarHBondContact O-N 3Å
227I91.8Very high90.7Very high17 Ų1754 Ų549%0.08733%0.332CS..BIsolated β-bridgetrans-85.4123.2167.6-61.1-58.9000109.1A128 Q132 I134 L143 E234A128-I227 HydrophobicContact CB-CG1 4.36Å; A128-I227 HydrophobicContact CB-CG2 4.15Å; A128-I227 WeakPolarHBondContact O-CG2 3.33Å; Q132-I227 HydrophobicContact CB-CG1 4.27Å; Q132-I227 WeakPolarHBondContact O-CG1 3.42Å; I134-I227 HydrophobicContact CD1-CD1 4.32Å; L143-I227 HydrophobicContact CD1-CD1 3.64Å; L143-I227 HydrophobicContact CD1-CG1 4.11Å; I227-E234 CarbonylContact C-O 3.58Å; I227-E234 VanDerWaalsContact CA-O 3.28Å; I227-E234 WeakPolarHBondContact CA-O 3.23Å; I227-E234 HydrophobicContact CD1-CB 3.94Å
228G85.3Confident90.6Very high23 Ų2352.4 Ų52.424%0.23732%0.323CS..SBendtrans-169.9179.1-169.500000113.9E234 M235G228-E234 PolarHBondContact N-O 2.93Å; G228-M235 VanDerWaalsContact O-CG 3.25Å; G228-M235 WeakPolarHBondContact O-CG 3.3Å
229A77.5Confident90.5Very high73 Ų7353 Ų5360%0.60333%0.325SS*.SBendtrans-85.6-20-172.100000114.4M235A229-M235 VanDerWaalsContact CA-CE 3.46Å; A229-M235 HydrophobicContact CB-CE 4.21Å
230H75.2Confident90.5Very high130 Ų13049.8 Ų49.860%0.60231%0.306SS*.SBendtrans-92.4153.7-170.8-56.9-73.8000111.7H165 L232 D233H165-H230 PolarHBondContact CE1-O 2.91Å; H165-H230 PolarHBondContact ND1-O 2.74Å; H165-H230 VanDerWaalsContact ND1-O 3.11Å; H230-L232 PolarHBondContact O-N 2.82Å; H230-D233 WeakPolarHBondContact CB-OD2 3.25Å; H230-D233 IonicContact CD2-OD2 3.66Å; H230-D233 IonicContact CG-OD2 3.63Å; H230-D233 PolarHBondContact N-OD2 2.99Å; H230-D233 CarbonylContact O-C 3.46Å; H230-D233 WeakPolarHBondContact O-CA 3.39Å; H230-D233 VanDerWaalsContact O-CB 3.29Å; H230-D233 WeakPolarHBondContact O-CB 3.37Å; H230-D233 PolarHBondContact O-N 2.88Å
231G71.9Confident90.5Very high60 Ų6045.8 Ų45.862%0.61928%0.278SS*.THydrogen-bonded Turntrans-63.6-14-17800000115.5
232L78.2Confident90.6Very high138 Ų13843.5 Ų43.572%0.72327%0.269SS*.THydrogen-bonded Turntrans-82.6-28.1170.9-66.4178.1000112.3R221 H230R221-L232 PolarHBondContact NH1-O 2.97Å; R221-L232 PolarHBondContact NH2-O 3.15Å; H230-L232 PolarHBondContact O-N 2.82Å
233D88.6Confident90.6Very high41 Ų4139.8 Ų39.822%0.21925%0.247CC..SBendtrans-76.9176.9168.3-51.1-39.5000109.8H165 H230H165-D233 PolarHBondContact ND1-O 2.76Å; H230-D233 WeakPolarHBondContact CB-OD2 3.25Å; H230-D233 IonicContact CD2-OD2 3.66Å; H230-D233 IonicContact CG-OD2 3.63Å; H230-D233 PolarHBondContact N-OD2 2.99Å; H230-D233 CarbonylContact O-C 3.46Å; H230-D233 WeakPolarHBondContact O-CA 3.39Å; H230-D233 VanDerWaalsContact O-CB 3.29Å; H230-D233 WeakPolarHBondContact O-CB 3.37Å; H230-D233 PolarHBondContact O-N 2.88Å
234E93.3Very high90.7Very high0 Ų035.1 Ų35.10%022%0.218CC..BIsolated β-bridgetrans-114.3160.7169.3-94.3-61.5165.700113I134 H165 A166 L167 F216 T225 A226 I227 G228I134-E234 HydrophobicContact CD1-CB 3.62Å; I134-E234 HydrophobicContact CD1-CG 3.65Å; H165-E234 WeakPolarHBondContact CA-OE1 3.45Å; H165-E234 WeakPolarHBondContact CA-OE2 3.06Å; H165-E234 WeakPolarHBondContact CB-OE1 3.3Å; H165-E234 WeakPolarHBondContact CB-OE2 3.22Å; H165-E234 PolarHBondContact N-OE2 3.01Å; A166-E234 PolarHBondContact N-OE1 2.86Å; A166-E234 VanDerWaalsContact N-OE1 3.13Å; L167-E234 WeakPolarHBondContact CA-OE1 3.11Å; L167-E234 HydrophobicContact CB-CG 4.06Å; L167-E234 WeakPolarHBondContact CB-OE1 3.32Å; L167-E234 HydrophobicContact CD1-CG 3.9Å; L167-E234 HydrophobicContact CG-CG 3.96Å; L167-E234 WeakPolarHBondContact CG-OE1 3.28Å; L167-E234 PolarHBondContact N-OE1 2.6Å; F216-E234 HydrophobicContact CD1-CG 4.33Å; F216-E234 HydrophobicContact CE1-CB 4.39Å; F216-E234 HydrophobicContact CE1-CG 4.12Å; F216-E234 WeakPolarHBondContact CE1-OE2 3.41Å; T225-E234 HydrophobicContact CG2-CB 4.03Å; T225-E234 HydrophobicContact CG2-CG 3.87Å; A226-E234 PolarHBondContact O-N 3Å; I227-E234 CarbonylContact C-O 3.58Å; I227-E234 VanDerWaalsContact CA-O 3.28Å; I227-E234 WeakPolarHBondContact CA-O 3.23Å; I227-E234 HydrophobicContact CD1-CB 3.94Å; G228-E234 PolarHBondContact N-O 2.93Å
235M93.6Very high90.7Very high37 Ų3732.9 Ų32.918%0.18221%0.207CC..  trans-127151.1169.8-72.7-169-173.300110H163 A164 F216 G228 A229H163-M235 VanDerWaalsContact CD2-SD 3.53Å; A164-M235 VanDerWaalsContact CA-O 3.25Å; A164-M235 WeakPolarHBondContact CA-O 3.47Å; A164-M235 WeakPolarHBondContact CB-O 3.47Å; F216-M235 WeakPolarHBondContact CZ-O 3.32Å; G228-M235 VanDerWaalsContact O-CG 3.25Å; G228-M235 WeakPolarHBondContact O-CG 3.3Å; A229-M235 VanDerWaalsContact CA-CE 3.46Å; A229-M235 HydrophobicContact CB-CE 4.21Å
236C95Very high90.6Very high0 Ų033.9 Ų33.90%022%0.216CC..  trans-135.189.1171.6170.60000107.8A127 A128 M145 C214 F216A127-C236 WeakPolarHBondContact CA-O 3.47Å; A128-C236 HydrophobicContact CB-CB 3.69Å; A128-C236 PolarHBondContact N-O 3.08Å; M145-C236 WeakPolarHBondContact CE-SG 3.29Å; M145-C236 VanDerWaalsContact SD-O 3.37Å; C214-C236 HydrophobicContact CB-CB 3.81Å; C214-C236 WeakPolarHBondContact CB-SG 3.25Å; C214-C236 WeakPolarHBondContact SG-CA 3.39Å; C214-C236 WeakPolarHBondContact SG-CB 3.15Å; C214-C236 CovalentContact SG-SG 2.02Å; C214-C236 PolarHBondContact SG-SG 2.79Å; F216-C236 HydrophobicContact CE2-CB 4.3Å; F216-C236 HydrophobicContact CZ-CB 3.92Å
237N94.5Very high90.5Very high15 Ų1540.5 Ų40.58%0.0824%0.235CC..EExtended strand (participates in β ladder)trans-122.4124.7-173.8-61.8-7000110.7L125 L126 A127 H163 Y239L125-N237 HydrophobicContact CD1-CB 3.8Å; L126-N237 CarbonylContact O-C 3.52Å; L126-N237 WeakPolarHBondContact O-CA 3.36Å; A127-N237 WeakPolarHBondContact CB-OD1 3.25Å; H163-N237 HydrophobicContact CB-CB 4.18Å; H163-N237 PolarHBondContact N-O 3.48Å; H163-N237 PolarHBondContact O-N 3.03Å; N237-Y239 HydrophobicContact CB-CD2 4.27Å; N237-Y239 HydrophobicContact CB-CE2 3.46Å; N237-Y239 VanDerWaalsContact CB-CE2 3.46Å; N237-Y239 PolarHBondContact ND2-OH 2.89Å
238F95.8Very high90.5Very high1 Ų144.1 Ų44.10%0.00425%0.251CS..EExtended strand (participates in β ladder)trans-115.5111.7169-173.1-95.1000109.4L126 Y160 T162 I171 I184 G185 A212 F240L126-F238 HydrophobicContact CB-CB 4.47Å; L126-F238 HydrophobicContact CD1-CD1 4.26Å; L126-F238 PolarHBondContact N-O 3.14Å; L126-F238 PolarHBondContact O-N 3.36Å; Y160-F238 AromaticContact CD2-CE2 3.82Å; Y160-F238 HydrophobicContact CD2-CE2 3.82Å; Y160-F238 HydrophobicContact CD2-CZ 4.22Å; Y160-F238 HydrophobicContact CG-CE2 4.33Å; Y160-F238 HydrophobicContact CG-CZ 4.26Å; T162-F238 HydrophobicContact CG2-CD2 4.02Å; T162-F238 HydrophobicContact CG2-CE2 4.25Å; I171-F238 HydrophobicContact CG2-CB 4.05Å; I171-F238 HydrophobicContact CG2-CD2 3.93Å; I171-F238 HydrophobicContact CG2-CG 4.47Å; I184-F238 HydrophobicContact CB-CE1 4.38Å; I184-F238 HydrophobicContact CB-CZ 4.25Å; I184-F238 HydrophobicContact CG2-CE1 4.12Å; I184-F238 HydrophobicContact CG2-CZ 4.06Å; G185-F238 WeakPolarHBondContact O-CE2 3.34Å; A212-F238 HydrophobicContact CB-CB 3.7Å; A212-F238 HydrophobicContact CB-CD1 4.44Å; A212-F238 HydrophobicContact CB-CG 4.11Å; F238-F240 HydrophobicContact CD1-CD1 4.16Å; F238-F240 HydrophobicContact CE1-CB 4.25Å; F238-F240 AromaticContact CE1-CD1 3.88Å; F238-F240 HydrophobicContact CE1-CD1 3.88Å
239Y95Very high90.7Very high11 Ų1145.6 Ų45.64%0.04326%0.258CS..EExtended strand (participates in β ladder)trans-99.9142.8175.3-53.5-100.1000109I58 V123 Y124 L125 Y160 R161 H163 N237I58-Y239 HydrophobicContact CB-CE1 4.47Å; I58-Y239 HydrophobicContact CD1-CE1 3.52Å; I58-Y239 HydrophobicContact CG2-CE1 4.45Å; V123-Y239 HydrophobicContact CG1-CD1 4.32Å; Y124-Y239 CarbonylContact O-C 3.47Å; Y124-Y239 VanDerWaalsContact O-CA 3.31Å; Y124-Y239 WeakPolarHBondContact O-CA 3.3Å; L125-Y239 HydrophobicContact CB-CD1 3.96Å; L125-Y239 HydrophobicContact CB-CE1 4.02Å; L125-Y239 HydrophobicContact CD1-CD1 3.74Å; L125-Y239 HydrophobicContact CD1-CD2 4.25Å; L125-Y239 HydrophobicContact CD1-CE1 3.42Å; L125-Y239 VanDerWaalsContact CD1-CE1 3.42Å; L125-Y239 HydrophobicContact CD1-CE2 3.98Å; L125-Y239 HydrophobicContact CD1-CG 4.13Å; L125-Y239 HydrophobicContact CD2-CE1 3.8Å; L125-Y239 HydrophobicContact CG-CD1 4.29Å; L125-Y239 HydrophobicContact CG-CE1 3.93Å; Y160-Y239 CarbonylContact C-O 3.59Å; Y160-Y239 WeakPolarHBondContact CA-O 3.23Å; Y160-Y239 WeakPolarHBondContact CB-O 3.49Å; R161-Y239 HydrophobicContact CB-CD2 4.27Å; R161-Y239 HydrophobicContact CG-CD2 4.21Å; R161-Y239 PolarHBondContact N-O 3.18Å; R161-Y239 PolarHBondContact O-N 3.29Å; H163-Y239 HydrophobicContact CB-CE2 4.08Å; N237-Y239 HydrophobicContact CB-CD2 4.27Å; N237-Y239 HydrophobicContact CB-CE2 3.46Å; N237-Y239 VanDerWaalsContact CB-CE2 3.46Å; N237-Y239 PolarHBondContact ND2-OH 2.89Å
240F95.8Very high91.3Very high0 Ų046.2 Ų46.20%026%0.258CS..EExtended strand (participates in β ladder)trans-138.9142.4159.767.3-90.1000112.3V123 Y124 L126 I155 P157 A159 I184 I204 I210 F238 Y242V123-F240 WeakPolarHBondContact CA-O 3.34Å; Y124-F240 AromaticContact CD1-CE1 3.55Å; Y124-F240 HydrophobicContact CD1-CE1 3.55Å; Y124-F240 AromaticContact CD1-CZ 3.68Å; Y124-F240 HydrophobicContact CD1-CZ 3.68Å; Y124-F240 HydrophobicContact CG-CE1 4.2Å; Y124-F240 HydrophobicContact CG-CZ 4.06Å; Y124-F240 PolarHBondContact N-O 3Å; Y124-F240 PolarHBondContact O-N 3.22Å; L126-F240 HydrophobicContact CD1-CD1 4.28Å; L126-F240 HydrophobicContact CD1-CE1 3.85Å; I155-F240 HydrophobicContact CD1-CE2 4.36Å; P157-F240 HydrophobicContact CB-CD2 3.81Å; P157-F240 HydrophobicContact CB-CE2 4.35Å; P157-F240 HydrophobicContact CB-CG 4.44Å; P157-F240 HydrophobicContact CG-CD2 3.87Å; P157-F240 HydrophobicContact CG-CE2 3.89Å; A159-F240 CarbonylContact O-C 3.47Å; A159-F240 WeakPolarHBondContact O-CA 3.38Å; A159-F240 VanDerWaalsContact O-CB 3.28Å; A159-F240 WeakPolarHBondContact O-CB 3.44Å; I184-F240 HydrophobicContact CD1-CE1 4.46Å; I184-F240 HydrophobicContact CG2-CB 4.18Å; I184-F240 HydrophobicContact CG2-CG 4.38Å; I204-F240 HydrophobicContact CD1-CE2 4.11Å; I204-F240 HydrophobicContact CD1-CZ 3.93Å; I210-F240 HydrophobicContact CD1-CZ 4.19Å; I210-F240 HydrophobicContact CG2-CE1 3.88Å; I210-F240 HydrophobicContact CG2-CZ 4.33Å; F238-F240 HydrophobicContact CD1-CD1 4.16Å; F238-F240 HydrophobicContact CE1-CB 4.25Å; F238-F240 AromaticContact CE1-CD1 3.88Å; F238-F240 HydrophobicContact CE1-CD1 3.88Å; F240-Y242 HydrophobicContact CD2-CD1 4.25Å; F240-Y242 AromaticContact CE2-CD1 3.88Å; F240-Y242 HydrophobicContact CE2-CD1 3.88Å; F240-Y242 HydrophobicContact CE2-CG 4.3Å
241Y96Very high92.1Very high0 Ų040.1 Ų40.10%023%0.23CC..EExtended strand (participates in β ladder)trans-79.3133.2166.2-106.9-68.6000109F16 L59 L69 L71 V77 A121 G122 V123 P157 F158 A159 F195F16-Y241 VanDerWaalsContact CE2-OH 3.3Å; F16-Y241 WeakPolarHBondContact CE2-OH 3.33Å; L59-Y241 WeakPolarHBondContact O-CE2 3.12Å; L59-Y241 VanDerWaalsContact O-CZ 3.29Å; L59-Y241 PolarHBondContact O-OH 3.22Å; L69-Y241 HydrophobicContact CD2-CD2 3.99Å; L69-Y241 HydrophobicContact CD2-CE2 3.4Å; L71-Y241 HydrophobicContact CD2-CE1 4.39Å; V77-Y241 HydrophobicContact CG2-CE1 4Å; A121-Y241 HydrophobicContact CB-CD1 4.21Å; A121-Y241 HydrophobicContact CB-CE1 4.22Å; G122-Y241 WeakPolarHBondContact O-CA 3.31Å; G122-Y241 VanDerWaalsContact O-CD1 3.29Å; G122-Y241 WeakPolarHBondContact O-CD1 3.25Å; V123-Y241 HydrophobicContact CG2-CD1 3.72Å; V123-Y241 HydrophobicContact CG2-CD2 3.91Å; V123-Y241 HydrophobicContact CG2-CE1 3.43Å; V123-Y241 VanDerWaalsContact CG2-CE1 3.43Å; V123-Y241 HydrophobicContact CG2-CE2 3.62Å; V123-Y241 HydrophobicContact CG2-CG 3.97Å; P157-Y241 CarbonylContact C-O 3.49Å; P157-Y241 VanDerWaalsContact CA-O 3.29Å; P157-Y241 WeakPolarHBondContact CA-O 3.35Å; F158-Y241 HydrophobicContact CE1-CD1 4.01Å; F158-Y241 HydrophobicContact CE1-CG 4.22Å; F158-Y241 HydrophobicContact CE2-CD1 4.46Å; F158-Y241 HydrophobicContact CE2-CG 4.21Å; F158-Y241 AromaticContact CZ-CD1 3.58Å; F158-Y241 HydrophobicContact CZ-CD1 3.58Å; F158-Y241 HydrophobicContact CZ-CE1 4.47Å; F158-Y241 AromaticContact CZ-CG 3.71Å; F158-Y241 HydrophobicContact CZ-CG 3.71Å; F158-Y241 PolarHBondContact N-O 2.89Å; A159-Y241 PolarHBondContact O-N 3.42Å; F195-Y241 HydrophobicContact CB-CD2 4.46Å; F195-Y241 AromaticContact CD1-CD2 3.59Å; F195-Y241 HydrophobicContact CD1-CD2 3.59Å; F195-Y241 HydrophobicContact CD1-CE2 4.31Å; F195-Y241 HydrophobicContact CD2-CD2 4Å; F195-Y241 AromaticContact CD2-CE2 3.91Å; F195-Y241 HydrophobicContact CD2-CE2 3.91Å; F195-Y241 AromaticContact CE1-CD2 3.64Å; F195-Y241 HydrophobicContact CE1-CD2 3.64Å; F195-Y241 HydrophobicContact CE1-CE2 4.19Å; F195-Y241 HydrophobicContact CE2-CD2 4.05Å; F195-Y241 AromaticContact CE2-CE2 3.79Å; F195-Y241 HydrophobicContact CE2-CE2 3.79Å; F195-Y241 AromaticContact CG-CD2 3.76Å; F195-Y241 HydrophobicContact CG-CD2 3.76Å; F195-Y241 HydrophobicContact CG-CE2 4.16Å; F195-Y241 AromaticContact CZ-CD2 3.87Å; F195-Y241 HydrophobicContact CZ-CD2 3.87Å; F195-Y241 AromaticContact CZ-CE2 3.93Å; F195-Y241 HydrophobicContact CZ-CE2 3.93Å
242Y96.7Very high93Very high1 Ų138.1 Ų38.10%0.00421%0.205CC..EExtended strand (participates in β ladder)trans-129.2155.3173.562.9-89.4000110.5A121 G122 I155 H156 F240 I252 L255A121-Y242 VanDerWaalsContact CA-O 3.24Å; A121-Y242 WeakPolarHBondContact CA-O 3.21Å; G122-Y242 VanDerWaalsContact C-CE1 3.42Å; G122-Y242 PolarHBondContact N-O 3.15Å; G122-Y242 WeakPolarHBondContact O-CD1 3.45Å; G122-Y242 PolarHBondContact O-N 3.43Å; I155-Y242 HydrophobicContact CB-CD2 3.87Å; I155-Y242 HydrophobicContact CB-CG 4.27Å; I155-Y242 HydrophobicContact CD1-CD2 4.28Å; I155-Y242 HydrophobicContact CD1-CG 4.13Å; I155-Y242 HydrophobicContact CG2-CD2 3.82Å; I155-Y242 HydrophobicContact CG2-CE2 4.16Å; H156-Y242 CarbonylContact O-C 3.6Å; H156-Y242 VanDerWaalsContact O-CA 3.22Å; H156-Y242 WeakPolarHBondContact O-CA 3.3Å; F240-Y242 HydrophobicContact CD2-CD1 4.25Å; F240-Y242 AromaticContact CE2-CD1 3.88Å; F240-Y242 HydrophobicContact CE2-CD1 3.88Å; F240-Y242 HydrophobicContact CE2-CG 4.3Å; Y242-I252 HydrophobicContact CE2-CG1 4.3Å; Y242-L255 HydrophobicContact CD1-CD2 4.45Å; Y242-L255 HydrophobicContact CE1-CD2 3.86Å; Y242-L255 HydrophobicContact CE1-CG 4.41Å; Y242-L255 HydrophobicContact CE2-CD2 4.03Å; Y242-L255 PolarHBondContact OH-O 3.39Å
243F96.7Very high93.3Very high47 Ų4733.7 Ų33.721%0.20619%0.188CC..EExtended strand (participates in β ladder)trans-116.9152.6167.466.6-103.2000111.4V75 F119 F120 H156 F158V75-F243 HydrophobicContact CG1-CB 4.05Å; V75-F243 HydrophobicContact CG2-CB 4.28Å; V75-F243 HydrophobicContact CG2-CD1 4.4Å; V75-F243 HydrophobicContact CG2-CG 4.37Å; F119-F243 HydrophobicContact CB-CB 4.14Å; F119-F243 HydrophobicContact CB-CD2 4.18Å; F119-F243 HydrophobicContact CB-CG 4.44Å; F119-F243 AromaticContact CD1-CD2 3.86Å; F119-F243 HydrophobicContact CD1-CD2 3.86Å; F119-F243 HydrophobicContact CD1-CE2 4.29Å; F119-F243 HydrophobicContact CE1-CD2 4.48Å; F119-F243 HydrophobicContact CE1-CE2 4.48Å; F119-F243 HydrophobicContact CG-CD2 4.05Å; F120-F243 CarbonylContact O-C 3.49Å; F120-F243 VanDerWaalsContact O-CA 3.27Å; F120-F243 WeakPolarHBondContact O-CA 3.48Å; H156-F243 HydrophobicContact CB-CD1 4.25Å; H156-F243 HydrophobicContact CB-CD2 4.06Å; H156-F243 HydrophobicContact CB-CE1 3.78Å; H156-F243 HydrophobicContact CB-CE2 3.57Å; H156-F243 HydrophobicContact CB-CG 4.37Å; H156-F243 HydrophobicContact CB-CZ 3.41Å; H156-F243 VanDerWaalsContact CB-CZ 3.41Å; H156-F243 AromaticContact CD2-CE2 3.5Å; H156-F243 AromaticContact CG-CE2 3.74Å; H156-F243 AromaticContact CG-CZ 3.9Å; H156-F243 PolarHBondContact N-O 2.86Å; H156-F243 PolarHBondContact O-N 1.99Å; F158-F243 HydrophobicContact CB-CD1 4.26Å; F158-F243 HydrophobicContact CB-CE1 4.29Å; F158-F243 HydrophobicContact CD1-CB 4.38Å; F158-F243 AromaticContact CD1-CD1 3.62Å; F158-F243 HydrophobicContact CD1-CD1 3.62Å; F158-F243 HydrophobicContact CD1-CE1 4.44Å; F158-F243 HydrophobicContact CD1-CG 4.47Å; F158-F243 HydrophobicContact CE1-CB 4.3Å; F158-F243 HydrophobicContact CE1-CD1 4.29Å; F158-F243 HydrophobicContact CG-CD1 4.22Å
244V96.9Very high93.3Very high2 Ų238.1 Ų38.11%0.01221%0.205CC..EExtended strand (participates in β ladder)trans-139.2154.9176.367.30000109.1F119 F120 P153 I155 A246 H248 V251 I252F119-V244 CarbonylContact C-O 3.55Å; F119-V244 VanDerWaalsContact CA-O 3.22Å; F119-V244 WeakPolarHBondContact CA-O 3.3Å; F120-V244 PolarHBondContact N-O 3.11Å; F120-V244 PolarHBondContact O-N 3.4Å; P153-V244 HydrophobicContact CB-CG2 3.97Å; I155-V244 HydrophobicContact CG2-CB 4.21Å; I155-V244 HydrophobicContact CG2-CG2 4.33Å; V244-A246 PolarHBondContact O-N 2.88Å; V244-H248 HydrophobicContact CG2-CB 3.95Å; V244-V251 HydrophobicContact CB-CG1 4.47Å; V244-V251 HydrophobicContact CG1-CG1 3.97Å; V244-V251 HydrophobicContact CG2-CG1 4.28Å; V244-I252 HydrophobicContact CG1-CD1 4.09Å; V244-I252 HydrophobicContact CG1-CG1 4.15Å
245S96Very high93.1Very high42 Ų4238.8 Ų38.829%0.29421%0.209SC..EExtended strand (participates in β ladder)trans-52.6135.3172.5171.80000110.9K247 H248S245-K247 PolarHBondContact O-N 3.34Å; S245-K247 PolarHBondContact OG-N 2.99Å; S245-H248 PolarHBondContact O-N 3.09Å
246A93.4Very high92.7Very high24 Ų2440.1 Ų40.120%0.19821%0.213CC..G310 helixtrans-55.2-23.8178.800000113.4L118 F120 V244 H248 S249L118-A246 WeakPolarHBondContact O-CB 3.31Å; L118-A246 PolarHBondContact O-N 3Å; F120-A246 HydrophobicContact CD1-CB 3.95Å; F120-A246 HydrophobicContact CD2-CB 4.36Å; F120-A246 HydrophobicContact CE1-CB 3.62Å; F120-A246 HydrophobicContact CE2-CB 4.09Å; F120-A246 HydrophobicContact CG-CB 4.28Å; F120-A246 HydrophobicContact CZ-CB 3.7Å; V244-A246 PolarHBondContact O-N 2.88Å; A246-H248 PolarHBondContact O-N 3.43Å; A246-S249 WeakPolarHBondContact O-CB 3.41Å; A246-S249 PolarHBondContact O-N 3.04Å
247K93.2Very high92.4Very high189 Ų18945.2 Ų45.282%0.82223%0.234SC*.G310 helixtrans-67.1-20.3175.2-60.6-175.7-179.2179.60113.8S245S245-K247 PolarHBondContact O-N 3.34Å; S245-K247 PolarHBondContact OG-N 2.99Å
248H92.9Very high92.2Very high92 Ų9245 Ų4543%0.42623%0.233SC..G310 helixtrans-11229.5-179.2-57.7-60.4000111.8P153 V244 S245 A246 S250 V251P153-H248 HydrophobicContact CB-CB 3.7Å; P153-H248 HydrophobicContact CG-CB 4.07Å; V244-H248 HydrophobicContact CG2-CB 3.95Å; S245-H248 PolarHBondContact O-N 3.09Å; A246-H248 PolarHBondContact O-N 3.43Å; H248-S250 PolarHBondContact O-N 3.16Å; H248-S250 VanDerWaalsContact O-N 3.09Å; H248-V251 VanDerWaalsContact O-CG1 3.29Å; H248-V251 WeakPolarHBondContact O-CG1 3.41Å; H248-V251 PolarHBondContact O-N 3.06Å
249S88.9Confident91.8Very high54 Ų5449.3 Ų49.338%0.37825%0.253SS..THydrogen-bonded Turntrans-56.3-26.6-176.460.30000114.7F120 A246 V251 I252F120-S249 VanDerWaalsContact CD2-CB 3.41Å; A246-S249 WeakPolarHBondContact O-CB 3.41Å; A246-S249 PolarHBondContact O-N 3.04Å; S249-V251 PolarHBondContact O-N 2.97Å; S249-I252 WeakPolarHBondContact O-CB 3.48Å; S249-I252 PolarHBondContact O-N 3.27Å; S249-I252 VanDerWaalsContact O-N 3.14Å
250S89.7Confident91.2Very high86 Ų8654.2 Ų54.260%0.60128%0.277SS*.Hα-helixtrans-58.9-27.1179.755.10000113.6H248 I252 A253H248-S250 PolarHBondContact O-N 3.16Å; H248-S250 VanDerWaalsContact O-N 3.09Å; S250-I252 VanDerWaalsContact C-N 3.26Å; S250-I252 PolarHBondContact O-N 3.01Å; S250-A253 PolarHBondContact O-N 3.45Å
251V91.7Very high90.5Very high2 Ų256.8 Ų56.81%0.01230%0.298CS..Hα-helixtrans-64.5-31.3178.677.60000112.3E151 P153 V244 H248 S249 A253 K254 L255E151-V251 HydrophobicContact CB-CG2 3.68Å; E151-V251 HydrophobicContact CG-CG2 3.7Å; P153-V251 HydrophobicContact CG-CB 3.85Å; P153-V251 HydrophobicContact CG-CG1 4.06Å; P153-V251 HydrophobicContact CG-CG2 3.92Å; V244-V251 HydrophobicContact CB-CG1 4.47Å; V244-V251 HydrophobicContact CG1-CG1 3.97Å; V244-V251 HydrophobicContact CG2-CG1 4.28Å; H248-V251 VanDerWaalsContact O-CG1 3.29Å; H248-V251 WeakPolarHBondContact O-CG1 3.41Å; H248-V251 PolarHBondContact O-N 3.06Å; S249-V251 PolarHBondContact O-N 2.97Å; V251-A253 VanDerWaalsContact C-N 3.26Å; V251-A253 PolarHBondContact O-N 3.01Å; V251-K254 PolarHBondContact O-N 3.24Å; V251-K254 VanDerWaalsContact O-N 3.07Å; V251-L255 HydrophobicContact CG2-CB 4.34Å; V251-L255 WeakPolarHBondContact O-CB 3.3Å; V251-L255 PolarHBondContact O-N 3.44Å
252I90.4Very high89.6Confident19 Ų1957 Ų5710%0.09730%0.3CS..Hα-helixtrans-63.5-34.8-176.7-64.6172.5000111.3P78 F120 Y242 V244 S249 S250 K254P78-I252 HydrophobicContact CG-CD1 4.32Å; F120-I252 HydrophobicContact CB-CD1 3.38Å; F120-I252 HydrophobicContact CD2-CD1 4.49Å; F120-I252 HydrophobicContact CG-CD1 4.46Å; Y242-I252 HydrophobicContact CE2-CG1 4.3Å; V244-I252 HydrophobicContact CG1-CD1 4.09Å; V244-I252 HydrophobicContact CG1-CG1 4.15Å; S249-I252 WeakPolarHBondContact O-CB 3.48Å; S249-I252 PolarHBondContact O-N 3.27Å; S249-I252 VanDerWaalsContact O-N 3.14Å; S250-I252 VanDerWaalsContact C-N 3.26Å; S250-I252 PolarHBondContact O-N 3.01Å; I252-K254 VanDerWaalsContact C-N 3.28Å; I252-K254 PolarHBondContact O-N 2.65Å
253A86.5Confident88.8Confident45 Ų4560.9 Ų60.937%0.37232%0.318SS..Hα-helixtrans-69.2-27.6178.700000112.7S250 V251 K256S250-A253 PolarHBondContact O-N 3.45Å; V251-A253 VanDerWaalsContact C-N 3.26Å; V251-A253 PolarHBondContact O-N 3.01Å; A253-K256 VanDerWaalsContact O-CE 3.23Å; A253-K256 WeakPolarHBondContact O-CE 3.29Å
254K87Confident88Confident134 Ų13464.7 Ų64.758%0.58334%0.341SS*.Hα-helixtrans-90.4-43.8180-56.9-178-172.6175.10112.2E151 V251 I252 K256E151-K254 WeakPolarHBondContact OE1-CD 3.4Å; E151-K254 IonicContact OE1-NZ 3.52Å; E151-K254 PolarHBondContact OE1-NZ 2.68Å; E151-K254 IonicContact OE2-NZ 2.67Å; E151-K254 PolarHBondContact OE2-NZ 2.89Å; V251-K254 PolarHBondContact O-N 3.24Å; V251-K254 VanDerWaalsContact O-N 3.07Å; I252-K254 VanDerWaalsContact C-N 3.28Å; I252-K254 PolarHBondContact O-N 2.65Å; K254-K256 VanDerWaalsContact C-N 3.33Å; K254-K256 PolarHBondContact O-N 3.08Å
255L89.2Confident87.4Confident13 Ų1367.3 Ų67.37%0.06836%0.359CS..  trans-85.872.7-171.7-167.475.8000111.1Y124 Y149 I155 Y242 V251Y124-L255 HydrophobicContact CD2-CB 4.47Å; Y124-L255 HydrophobicContact CD2-CD1 3.69Å; Y124-L255 HydrophobicContact CD2-CD2 4.39Å; Y124-L255 HydrophobicContact CD2-CG 3.49Å; Y124-L255 VanDerWaalsContact CD2-CG 3.49Å; Y124-L255 HydrophobicContact CE2-CD1 3.33Å; Y124-L255 HydrophobicContact CE2-CG 3.71Å; Y124-L255 HydrophobicContact CG-CG 4.26Å; Y149-L255 HydrophobicContact CD2-CD1 3.97Å; Y149-L255 HydrophobicContact CD2-CD2 4.42Å; Y149-L255 HydrophobicContact CE2-CD1 3.85Å; Y149-L255 HydrophobicContact CE2-CD2 3.7Å; Y149-L255 HydrophobicContact CE2-CG 4.42Å; I155-L255 HydrophobicContact CD1-CD2 3.5Å; I155-L255 VanDerWaalsContact CD1-CD2 3.5Å; I155-L255 HydrophobicContact CG2-CD2 4.49Å; Y242-L255 HydrophobicContact CD1-CD2 4.45Å; Y242-L255 HydrophobicContact CE1-CD2 3.86Å; Y242-L255 HydrophobicContact CE1-CG 4.41Å; Y242-L255 HydrophobicContact CE2-CD2 4.03Å; Y242-L255 PolarHBondContact OH-O 3.39Å; V251-L255 HydrophobicContact CG2-CB 4.34Å; V251-L255 WeakPolarHBondContact O-CB 3.3Å; V251-L255 PolarHBondContact O-N 3.44Å
256K85.7Confident86.8Confident65 Ų6565.4 Ų65.428%0.28335%0.346SS..SBendtrans-104.6-48.6-177.6-68.3-178.3175.3176.70113.6L125 A253 K254L125-K256 PolarHBondContact N-O 3.37Å; L125-K256 VanDerWaalsContact N-O 3.15Å; A253-K256 VanDerWaalsContact O-CE 3.23Å; A253-K256 WeakPolarHBondContact O-CE 3.29Å; K254-K256 VanDerWaalsContact C-N 3.33Å; K254-K256 PolarHBondContact O-N 3.08Å
257Y88.8Confident86.2Confident108 Ų10868.7 Ų68.742%0.42436%0.356SS..EExtended strand (participates in β ladder)trans-155.1166-175.274.8-82.4000111.7Q55 L125 Q259Q55-Y257 HydrophobicContact CG-CD1 4.28Å; Q55-Y257 HydrophobicContact CG-CE1 3.96Å; L125-Y257 CarbonylContact O-C 3.52Å; L125-Y257 WeakPolarHBondContact O-CA 3.01Å; Y257-Q259 HydrophobicContact CD2-CG 4.11Å; Y257-Q259 HydrophobicContact CE2-CG 4.43Å
258C90.1Very high85.6Confident9 Ų963 Ų636%0.06135%0.351CS..EExtended strand (participates in β ladder)trans-143.7134.4168170.40000109.8Y124 L125 A127 C147Y124-C258 HydrophobicContact CE1-CB 4.32Å; Y124-C258 VanDerWaalsContact OH-CB 3.29Å; Y124-C258 WeakPolarHBondContact OH-CB 3.42Å; L125-C258 PolarHBondContact O-N 2.71Å; A127-C258 PolarHBondContact N-O 3.13Å; C147-C258 HydrophobicContact CB-CB 3.72Å; C147-C258 WeakPolarHBondContact CB-SG 3.3Å; C147-C258 WeakPolarHBondContact SG-CB 3.37Å; C147-C258 CovalentContact SG-SG 1.99Å; C147-C258 PolarHBondContact SG-SG 2.87Å
259Q86.5Confident85.5Confident93 Ų9364.4 Ų64.444%0.43536%0.356SS..  trans-132.275.5177.9-78.3-176.6-43.200108.1A127 D129 Y257A127-Q259 HydrophobicContact CB-CG 3.99Å; A127-Q259 WeakPolarHBondContact O-CA 2.85Å; D129-Q259 HydrophobicContact CB-CB 4.39Å; Y257-Q259 HydrophobicContact CD2-CG 4.11Å; Y257-Q259 HydrophobicContact CE2-CG 4.43Å
260E83.5Confident85.5Confident114 Ų11462.5 Ų62.553%0.53334%0.341SS..  trans-128.4139.4177.4-67.5-178.7-164.600109.2
261A80.2Confident85.7Confident54 Ų5460.2 Ų60.245%0.44632%0.324SS..BIsolated β-bridgetrans-58.9142.3167.300000109.9
262G77.6Confident85.7Confident5 Ų564 Ų645%0.05236%0.356CS..PPolyproline II helixtrans-58.5148-178.700000113.1N144 S146 N264 F267N144-G262 WeakPolarHBondContact O-CA 3.03Å; N144-G262 PolarHBondContact O-N 3.43Å; S146-G262 WeakPolarHBondContact OG-CA 3.25Å; G262-N264 PolarHBondContact O-N 2.79Å; G262-F267 VanDerWaalsContact O-CE1 3.27Å; G262-F267 WeakPolarHBondContact O-CE1 3.05Å; G262-F267 WeakPolarHBondContact O-CZ 3.4Å
263E80.7Confident85.7Confident81 Ų8167 Ų6738%0.37937%0.371SS..PPolyproline II helixtrans-66.7119.5-178.4-163.6-178.915600109.8S146 I209 S265 L266 F267S146-E263 WeakPolarHBondContact OG-CB 3.22Å; S146-E263 PolarHBondContact OG-N 2.72Å; I209-E263 WeakPolarHBondContact CD1-OE2 3.24Å; E263-S265 WeakPolarHBondContact CG-OG 3.37Å; E263-S265 PolarHBondContact O-N 3.2Å; E263-S265 PolarHBondContact OE1-OG 2.94Å; E263-L266 HydrophobicContact CB-CD1 4.23Å; E263-L266 HydrophobicContact CB-CG 4.26Å; E263-L266 PolarHBondContact O-N 3.42Å; E263-F267 WeakPolarHBondContact O-CD1 3.48Å
264N79.9Confident85.9Confident127 Ų12764.8 Ų64.868%0.67935%0.354SS*.G310 helixtrans-53.5-30.7-178.7-68.8-22.7000112.5G262 L266 F267G262-N264 PolarHBondContact O-N 2.79Å; N264-L266 PolarHBondContact O-N 2.87Å; N264-F267 HydrophobicContact CB-CD2 4.42Å; N264-F267 HydrophobicContact CB-CE2 4.4Å; N264-F267 WeakPolarHBondContact O-CB 3.38Å; N264-F267 PolarHBondContact O-N 3.05Å; N264-F267 WeakPolarHBondContact OD1-CE2 3.4Å; N264-F267 WeakPolarHBondContact OD1-CZ 3.21Å
265S82.7Confident86.2Confident58 Ų5862.4 Ų62.441%0.40634%0.341SS..G310 helixtrans-67.1-19.7179.678.30000113.7E263 K269E263-S265 WeakPolarHBondContact CG-OG 3.37Å; E263-S265 PolarHBondContact O-N 3.2Å; E263-S265 PolarHBondContact OE1-OG 2.94Å; S265-K269 VanDerWaalsContact O-CE 3.28Å; S265-K269 WeakPolarHBondContact O-CE 3.43Å; S265-K269 PolarHBondContact O-NZ 3.44Å
266L84.9Confident86.4Confident1 Ų166.4 Ų66.41%0.00536%0.361CS..G310 helixtrans-97.5-9.8178.1-60.1-179.9000112.5Y176 I209 V211 E263 N264 G268 K269 Y270Y176-L266 HydrophobicContact CD1-CD1 4.5Å; Y176-L266 HydrophobicContact CD1-CD2 4.23Å; Y176-L266 HydrophobicContact CD2-CD2 4.36Å; Y176-L266 HydrophobicContact CE1-CD2 3.77Å; Y176-L266 HydrophobicContact CE2-CD2 3.91Å; Y176-L266 HydrophobicContact CG-CD2 4.49Å; I209-L266 HydrophobicContact CD1-CD1 4.4Å; I209-L266 HydrophobicContact CG2-CD1 4.39Å; V211-L266 HydrophobicContact CG1-CD1 3.82Å; E263-L266 HydrophobicContact CB-CD1 4.23Å; E263-L266 HydrophobicContact CB-CG 4.26Å; E263-L266 PolarHBondContact O-N 3.42Å; N264-L266 PolarHBondContact O-N 2.87Å; L266-G268 PolarHBondContact O-N 3.24Å; L266-K269 WeakPolarHBondContact O-CB 3.44Å; L266-K269 PolarHBondContact O-N 3.47Å; L266-Y270 HydrophobicContact CB-CE2 4.27Å; L266-Y270 WeakPolarHBondContact O-CD2 3.4Å
267F79.9Confident86.7Confident93 Ų9366.9 Ų66.941%0.40837%0.371SS..THydrogen-bonded Turntrans-60.9129.9178.4-67.3-1.7000110.2N144 G262 E263 N264 K269N144-F267 HydrophobicContact CB-CD1 4.47Å; N144-F267 HydrophobicContact CB-CE1 3.88Å; N144-F267 WeakPolarHBondContact ND2-CD1 3.12Å; G262-F267 VanDerWaalsContact O-CE1 3.27Å; G262-F267 WeakPolarHBondContact O-CE1 3.05Å; G262-F267 WeakPolarHBondContact O-CZ 3.4Å; E263-F267 WeakPolarHBondContact O-CD1 3.48Å; N264-F267 HydrophobicContact CB-CD2 4.42Å; N264-F267 HydrophobicContact CB-CE2 4.4Å; N264-F267 WeakPolarHBondContact O-CB 3.38Å; N264-F267 PolarHBondContact O-N 3.05Å; N264-F267 WeakPolarHBondContact OD1-CE2 3.4Å; N264-F267 WeakPolarHBondContact OD1-CZ 3.21Å; F267-K269 VanDerWaalsContact C-N 3.26Å; F267-K269 PolarHBondContact O-N 3.16Å
268G81.4Confident86.8Confident71 Ų7164 Ų6473%0.73236%0.363SS*.THydrogen-bonded Turntrans80.8-9.6-17500000115.6L266L266-G268 PolarHBondContact O-N 3.24Å
269K89.8Confident86.9Confident120 Ų12068.7 Ų68.752%0.52239%0.393SS..THydrogen-bonded Turntrans-91.2-12.6176-62.6-178.8-177.1158.50114F181 S265 L266 F267F181-K269 HydrophobicContact CE2-CB 4.06Å; F181-K269 WeakPolarHBondContact CE2-O 3.46Å; F181-K269 HydrophobicContact CZ-CB 4.15Å; S265-K269 VanDerWaalsContact O-CE 3.28Å; S265-K269 WeakPolarHBondContact O-CE 3.43Å; S265-K269 PolarHBondContact O-NZ 3.44Å; L266-K269 WeakPolarHBondContact O-CB 3.44Å; L266-K269 PolarHBondContact O-N 3.47Å; F267-K269 VanDerWaalsContact C-N 3.26Å; F267-K269 PolarHBondContact O-N 3.16Å
270Y89.9Confident87Confident14 Ų1473.6 Ų73.66%0.05541%0.408CS..SBendtrans-54.8138.8176.7-77.4-101.5000110.4N144 F181 V211 Q213 L266 A272N144-Y270 HydrophobicContact CB-CE2 4.39Å; F181-Y270 HydrophobicContact CE1-CD1 4.17Å; F181-Y270 HydrophobicContact CE1-CE1 4.38Å; F181-Y270 HydrophobicContact CE1-CG 4.31Å; V211-Y270 HydrophobicContact CB-CE1 4.23Å; V211-Y270 HydrophobicContact CG2-CE1 4.01Å; Q213-Y270 HydrophobicContact CB-CD1 3.93Å; Q213-Y270 HydrophobicContact CB-CE1 3.84Å; L266-Y270 HydrophobicContact CB-CE2 4.27Å; L266-Y270 WeakPolarHBondContact O-CD2 3.4Å; Y270-A272 PolarHBondContact O-N 2.87Å
271P93.1Very high87.3Confident39 Ų3970.7 Ų70.725%0.25340%0.396SS..  trans-53135.6175.9-26.735.1000111.4Y174 F181 D273 A274Y174-P271 HydrophobicContact CE1-CG 3.99Å; F181-P271 HydrophobicContact CB-CG 3.72Å; F181-P271 HydrophobicContact CD1-CG 4.46Å; F181-P271 HydrophobicContact CD2-CG 4.32Å; F181-P271 HydrophobicContact CG-CG 3.95Å; P271-D273 PolarHBondContact O-N 3.23Å; P271-D273 VanDerWaalsContact O-N 3.14Å; P271-A274 WeakPolarHBondContact O-CB 3.01Å; P271-A274 PolarHBondContact O-N 3.48Å
272A90.9Very high87.5Confident82 Ų8275.3 Ų75.368%0.67841%0.408SS*.G310 helixtrans-57.3-32.4-179.400000112.6Y270 A274 R275Y270-A272 PolarHBondContact O-N 2.87Å; A272-A274 PolarHBondContact O-N 2.65Å; A272-R275 PolarHBondContact O-N 2.84Å
273D91.3Very high87.7Confident80 Ų8079.1 Ų79.143%0.42843%0.43SS..G310 helixtrans-58.9-29175.3178.965.2000113.1K186 P271 R275 I276K186-D273 WeakPolarHBondContact CE-O 3.49Å; K186-D273 PolarHBondContact NZ-O 2.93Å; K186-D273 IonicContact NZ-OD1 3.65Å; K186-D273 PolarHBondContact NZ-OD1 3.05Å; K186-D273 IonicContact NZ-OD2 2.86Å; K186-D273 PolarHBondContact NZ-OD2 3.36Å; P271-D273 PolarHBondContact O-N 3.23Å; P271-D273 VanDerWaalsContact O-N 3.14Å; D273-R275 PolarHBondContact O-N 3.37Å; D273-I276 PolarHBondContact O-N 2.91Å
274A90.5Very high87.8Confident0 Ų077.1 Ų77.10%042%0.42CS..G310 helixtrans-58.2-23.7178.800000113Y174 P271 A272Y174-A274 HydrophobicContact CE2-CB 4.08Å; Y174-A274 WeakPolarHBondContact OH-CB 3.07Å; P271-A274 WeakPolarHBondContact O-CB 3.01Å; P271-A274 PolarHBondContact O-N 3.48Å; A272-A274 PolarHBondContact O-N 2.65Å
275R92.8Very high87.9Confident83 Ų8374.3 Ų74.331%0.31340%0.403SS..G310 helixtrans-88.1-20.4-180-62.8175.3179.5-85.9-6.5114.1E140 I215 A272 D273 P277E140-R275 IonicContact OE1-CZ 3.59Å; E140-R275 IonicContact OE1-NH1 2.87Å; E140-R275 PolarHBondContact OE1-NH1 2.88Å; I215-R275 HydrophobicContact CD1-CB 4.48Å; I215-R275 HydrophobicContact CD1-CG 3.97Å; A272-R275 PolarHBondContact O-N 2.84Å; D273-R275 PolarHBondContact O-N 3.37Å; R275-P277 WeakPolarHBondContact O-CD 3.48Å
276I93.3Very high87.6Confident97 Ų9779.9 Ų79.950%0.49742%0.42SS..SBendtrans-81.9118.6-173.7-57.3177000108.8K186 D273K186-I276 VanDerWaalsContact CE-O 3.24Å; K186-I276 WeakPolarHBondContact CE-O 3.39Å; K186-I276 PolarHBondContact NZ-O 3.4Å; K186-I276 VanDerWaalsContact NZ-O 3.08Å; D273-I276 PolarHBondContact O-N 2.91Å
277P91.8Very high87.1Confident75 Ų7582.6 Ų82.649%0.48743%0.433SS..PPolyproline II helixtrans-57.4147.6173.9-2435000111.7R275R275-P277 WeakPolarHBondContact O-CD 3.48Å
278L92.8Very high86.6Confident48 Ų4878.5 Ų78.525%0.25142%0.416SS..PPolyproline II helixtrans-63.7147.6172.4-67.3175000110.2I170 K186 W191I170-L278 HydrophobicContact CD1-CD1 4.2Å; I170-L278 HydrophobicContact CD1-CG 3.83Å; K186-L278 HydrophobicContact CD-CD2 4.17Å; K186-L278 HydrophobicContact CG-CD2 4.26Å; W191-L278 HydrophobicContact CE3-CD1 4.42Å; W191-L278 HydrophobicContact CH2-CB 3.76Å; W191-L278 HydrophobicContact CH2-CD1 4.14Å; W191-L278 HydrophobicContact CZ2-CB 4.4Å; W191-L278 HydrophobicContact CZ3-CB 4.22Å; W191-L278 HydrophobicContact CZ3-CD1 3.71Å
279P91.6Very high86.1Confident108 Ų10877.8 Ų77.870%0.70140%0.403SS*.PPolyproline II helixtrans-59.5145.9174.526.6-34.5000110.2W191 N281W191-P279 VanDerWaalsContact CH2-O 3.32Å; W191-P279 WeakPolarHBondContact CH2-O 3.37Å; W191-P279 VanDerWaalsContact CZ2-O 3.24Å; W191-P279 WeakPolarHBondContact CZ2-O 3.49Å; P279-N281 PolarHBondContact O-N 2.95Å
280R89.1Confident84.9Confident196 Ų19677.4 Ų77.474%0.7441%0.405SS*.PPolyproline II helixtrans-54.7135.2178.8-178.2177172.5153.6-1.1110.8E285R280-E285 HydrophobicContact CG-CG 3.99Å
281N88.1Confident84Confident53 Ų5379.1 Ų79.128%0.28341%0.414SS..  trans-120.6104.6173.8-179.6-36.4000109.1W191 P279 V283 F284 E285W191-N281 HydrophobicContact CH2-CB 3.9Å; W191-N281 HydrophobicContact CZ2-CB 3.68Å; P279-N281 PolarHBondContact O-N 2.95Å; N281-V283 PolarHBondContact O-N 2.7Å; N281-V283 WeakPolarHBondContact OD1-CB 3.25Å; N281-V283 PolarHBondContact OD1-N 2.83Å; N281-V283 VanDerWaalsContact OD1-N 3.12Å; N281-F284 HydrophobicContact CB-CB 4.13Å; N281-F284 HydrophobicContact CB-CD2 3.93Å; N281-F284 HydrophobicContact CB-CG 4.23Å; N281-F284 WeakPolarHBondContact ND2-CD2 3.4Å; N281-F284 WeakPolarHBondContact ND2-CE2 3.27Å; N281-F284 PolarHBondContact O-N 3.43Å; N281-F284 VanDerWaalsContact O-N 3.14Å; N281-F284 PolarHBondContact OD1-N 2.92Å; N281-E285 WeakPolarHBondContact O-CG 3.37Å; N281-E285 PolarHBondContact O-N 3.07Å
282E85.7Confident83Confident150 Ų15084.5 Ų84.570%0.70144%0.435SS*.Hα-helixtrans-58.3-33.3-173.2-63.9-174.7169.200114.2K286E282-K286 VanDerWaalsContact O-CB 3.32Å; E282-K286 WeakPolarHBondContact O-CB 3.46Å; E282-K286 PolarHBondContact O-N 2.87Å
283V82Confident82.6Confident85 Ų8586 Ų8652%0.51543%0.432SS..Hα-helixtrans-66.3-50.9177.5178.80000109.6N281 E285 K286 E287N281-V283 PolarHBondContact O-N 2.7Å; N281-V283 WeakPolarHBondContact OD1-CB 3.25Å; N281-V283 PolarHBondContact OD1-N 2.83Å; N281-V283 VanDerWaalsContact OD1-N 3.12Å; V283-E285 PolarHBondContact O-N 3.42Å; V283-K286 PolarHBondContact O-N 2.98Å; V283-E287 WeakPolarHBondContact O-CG 3.25Å; V283-E287 PolarHBondContact O-N 3.38Å
284F82.8Confident82.4Confident40 Ų4088.2 Ų88.218%0.17544%0.435CS..Hα-helixtrans-65.5-38.9179.5-67.4-13.8000112.6W191 P192 Y196 N281 K286 E287 A288W191-F284 HydrophobicContact CB-CB 4.33Å; W191-F284 HydrophobicContact CD2-CB 4.08Å; W191-F284 AromaticContact CD2-CD2 3.75Å; W191-F284 HydrophobicContact CD2-CD2 3.75Å; W191-F284 HydrophobicContact CD2-CG 4.41Å; W191-F284 AromaticContact CE3-CD2 3.5Å; W191-F284 HydrophobicContact CE3-CD2 3.5Å; W191-F284 VanDerWaalsContact CE3-CD2 3.5Å; W191-F284 HydrophobicContact CE3-CE2 4.07Å; W191-F284 HydrophobicContact CG-CB 3.92Å; W191-F284 HydrophobicContact CG-CD2 4.26Å; W191-F284 HydrophobicContact CH2-CD2 4.46Å; W191-F284 AromaticContact CZ3-CD2 3.88Å; W191-F284 HydrophobicContact CZ3-CD2 3.88Å; W191-F284 HydrophobicContact CZ3-CE2 4.24Å; P192-F284 HydrophobicContact CG-CB 4.42Å; P192-F284 HydrophobicContact CG-CD1 4.41Å; Y196-F284 HydrophobicContact CE1-CE2 4.44Å; N281-F284 HydrophobicContact CB-CB 4.13Å; N281-F284 HydrophobicContact CB-CD2 3.93Å; N281-F284 HydrophobicContact CB-CG 4.23Å; N281-F284 WeakPolarHBondContact ND2-CD2 3.4Å; N281-F284 WeakPolarHBondContact ND2-CE2 3.27Å; N281-F284 PolarHBondContact O-N 3.43Å; N281-F284 VanDerWaalsContact O-N 3.14Å; N281-F284 PolarHBondContact OD1-N 2.92Å; F284-K286 VanDerWaalsContact C-N 3.32Å; F284-K286 PolarHBondContact O-N 3.04Å; F284-E287 PolarHBondContact O-N 3.08Å; F284-A288 WeakPolarHBondContact O-CB 3.27Å; F284-A288 PolarHBondContact O-N 2.91Å
285E82Confident82.5Confident67 Ų6788.3 Ų88.331%0.31344%0.435SS..Hα-helixtrans-61.4-41.9174.7-64-55.6158.500111.4W191 R280 N281 V283 A288 A289W191-E285 PolarHBondContact NE1-OE1 2.81Å; R280-E285 HydrophobicContact CG-CG 3.99Å; N281-E285 WeakPolarHBondContact O-CG 3.37Å; N281-E285 PolarHBondContact O-N 3.07Å; V283-E285 PolarHBondContact O-N 3.42Å; E285-A288 PolarHBondContact O-N 3.41Å; E285-A289 PolarHBondContact O-N 2.84Å; E285-A289 VanDerWaalsContact O-N 3.16Å
286K76.8Confident82.6Confident176 Ų17684.3 Ų84.377%0.76542%0.42SS*.Hα-helixtrans-68.4-41.2178.9-173.8179.9178.6-177.40112.1E282 V283 F284 A288 A289E282-K286 VanDerWaalsContact O-CB 3.32Å; E282-K286 WeakPolarHBondContact O-CB 3.46Å; E282-K286 PolarHBondContact O-N 2.87Å; V283-K286 PolarHBondContact O-N 2.98Å; F284-K286 VanDerWaalsContact C-N 3.32Å; F284-K286 PolarHBondContact O-N 3.04Å; K286-A288 VanDerWaalsContact C-N 3.31Å; K286-A289 WeakPolarHBondContact O-CB 3.17Å; K286-A289 PolarHBondContact O-N 3.25Å
287E72.7Confident82.7Confident58 Ų5879.9 Ų79.927%0.27140%0.397SS..Hα-helixtrans-69.4-31.2176.6-72.6176.5172.300112.5P192 V283 F284 A289P192-E287 HydrophobicContact CG-CB 3.87Å; V283-E287 WeakPolarHBondContact O-CG 3.25Å; V283-E287 PolarHBondContact O-N 3.38Å; F284-E287 PolarHBondContact O-N 3.08Å; E287-A289 VanDerWaalsContact C-N 3.31Å
288A71.2Confident82.9Confident6 Ų678.7 Ų78.75%0.0539%0.389CS..Hα-helixtrans-76.2-16176.100000114.2R64 Q190 F284 E285 K286 M290R64-A288 PolarHBondContact NE-O 3.11Å; R64-A288 VanDerWaalsContact NE-O 3.15Å; R64-A288 VanDerWaalsContact NH1-CB 3.33Å; R64-A288 PolarHBondContact NH2-O 3.37Å; Q190-A288 WeakPolarHBondContact O-CB 3.42Å; F284-A288 WeakPolarHBondContact O-CB 3.27Å; F284-A288 PolarHBondContact O-N 2.91Å; E285-A288 PolarHBondContact O-N 3.41Å; K286-A288 VanDerWaalsContact C-N 3.31Å; A288-M290 PolarHBondContact O-N 3.33Å
289A70.2Confident83Confident56 Ų5678.6 Ų78.646%0.46339%0.386SS..SBendtrans-58.9131.6-179.900000110.9E285 K286 E287E285-A289 PolarHBondContact O-N 2.84Å; E285-A289 VanDerWaalsContact O-N 3.16Å; K286-A289 WeakPolarHBondContact O-CB 3.17Å; K286-A289 PolarHBondContact O-N 3.25Å; E287-A289 VanDerWaalsContact C-N 3.31Å
290M64.9Low83.1Confident113 Ų11374.9 Ų74.956%0.55737%0.365SS*.PPolyproline II helixtrans-70.5134.4177.5-71.6-173.4-89.600110.2A288A288-M290 PolarHBondContact O-N 3.33Å
291I69.4Low83Confident49 Ų4969.3 Ų69.325%0.25135%0.352SS..PPolyproline II helixtrans-85.5119.3169.6-61.8-172.6000107.9V22 N95 D293V22-I291 HydrophobicContact CG1-CD1 3.55Å; V22-I291 HydrophobicContact CG1-CG1 4.03Å; N95-I291 PolarHBondContact ND2-O 3.15Å; I291-D293 HydrophobicContact CG2-CB 4.3Å
292H72.4Confident83.1Confident152 Ų15273.2 Ų73.270%0.70437%0.374SS*.  trans-91.9-11.1179.6-62.5-61.9000113.5L96L96-H292 VanDerWaalsContact CD1-O 3.28Å; L96-H292 WeakPolarHBondContact CD1-O 3.5Å
293D82.4Confident83.4Confident115 Ų11567.3 Ų67.362%0.61535%0.345SS*.SBendtrans-82.6136.2178.6-66.2-40.9000111.5I291 F295 A613I291-D293 HydrophobicContact CG2-CB 4.3Å; D293-F295 PolarHBondContact O-N 3.4Å; D293-A613 HydrophobicContact CB-CB 3.73Å
294R88.6Confident84Confident126 Ų12665.4 Ų65.448%0.47533%0.331SS..PPolyproline II helixtrans-70.4124.3172.9-64.4-166.6-64.9168.4-2.5110.1L96 Q97 I99L96-R294 HydrophobicContact CB-CG 3.91Å; L96-R294 HydrophobicContact CD1-CG 3.84Å; L96-R294 HydrophobicContact CG-CG 4.49Å; Q97-R294 WeakPolarHBondContact O-CD 3.47Å; I99-R294 HydrophobicContact CD1-CB 3.9Å; I99-R294 HydrophobicContact CG1-CB 3.99Å
295F92.1Very high84.3Confident1 Ų166.8 Ų66.80%0.00434%0.343CS..PPolyproline II helixtrans-68145.5167.4172.5-103.6000111.4S23 R24 F98 I99 V102 D293 Y571 I611 K612 A614S23-F295 WeakPolarHBondContact O-CB 3.34Å; R24-F295 HydrophobicContact CG-CB 4.16Å; R24-F295 HydrophobicContact CG-CD1 3.46Å; R24-F295 VanDerWaalsContact CG-CD1 3.46Å; R24-F295 HydrophobicContact CG-CD2 4.17Å; R24-F295 HydrophobicContact CG-CE1 3.77Å; R24-F295 HydrophobicContact CG-CE2 4.47Å; R24-F295 HydrophobicContact CG-CG 3.65Å; R24-F295 HydrophobicContact CG-CZ 4.28Å; F98-F295 CarbonylContact C-O 3.51Å; F98-F295 WeakPolarHBondContact CA-O 3.47Å; F98-F295 HydrophobicContact CD1-CB 4.28Å; F98-F295 AromaticContact CD1-CD1 3.77Å; F98-F295 HydrophobicContact CD1-CD1 3.77Å; F98-F295 AromaticContact CE1-CD1 3.96Å; F98-F295 HydrophobicContact CE1-CD1 3.96Å; F98-F295 HydrophobicContact CG-CD1 4.18Å; I99-F295 PolarHBondContact N-O 3.26Å; V102-F295 HydrophobicContact CG1-CE1 3.91Å; D293-F295 PolarHBondContact O-N 3.4Å; F295-Y571 HydrophobicContact CE1-CG 4.47Å; F295-Y571 HydrophobicContact CE2-CE1 4.36Å; F295-Y571 AromaticContact CZ-CD1 3.95Å; F295-Y571 HydrophobicContact CZ-CD1 3.95Å; F295-Y571 AromaticContact CZ-CD2 3.92Å; F295-Y571 HydrophobicContact CZ-CD2 3.92Å; F295-Y571 AromaticContact CZ-CE1 3.89Å; F295-Y571 HydrophobicContact CZ-CE1 3.89Å; F295-Y571 AromaticContact CZ-CE2 3.83Å; F295-Y571 HydrophobicContact CZ-CE2 3.83Å; F295-Y571 AromaticContact CZ-CG 3.98Å; F295-Y571 HydrophobicContact CZ-CG 3.98Å; F295-Y571 AromaticContact CZ-CZ 3.83Å; F295-I611 HydrophobicContact CE2-CG2 4.23Å; F295-K612 WeakPolarHBondContact CA-O 3.28Å; F295-K612 VanDerWaalsContact CD2-O 3.29Å; F295-K612 WeakPolarHBondContact CD2-O 3.15Å; F295-A614 HydrophobicContact CE2-CB 4.49Å
296G94.3Very high84.5Confident0 Ų067.1 Ų67.10%037%0.365CS..EExtended strand (participates in β ladder)trans159.2-169.2167.500000113.4I99 K612I99-G296 CarbonylContact O-C 3.43Å; I99-G296 VanDerWaalsContact O-CA 3.25Å; I99-G296 WeakPolarHBondContact O-CA 3.49Å; G296-K612 PolarHBondContact N-O 3.45Å; G296-K612 PolarHBondContact O-N 2.94Å
297V96.3Very high85Confident3 Ų365.3 Ų65.32%0.01836%0.363CS..EExtended strand (participates in β ladder)trans-131.9128.3-175.3-171.80000110.4I99 V102 F299 F573 A609 T610 I611I99-V297 PolarHBondContact O-N 3.46Å; V102-V297 HydrophobicContact CG2-CB 4.35Å; V102-V297 HydrophobicContact CG2-CG2 4.08Å; V297-F299 HydrophobicContact CG1-CD2 4.18Å; V297-F299 HydrophobicContact CG1-CE2 3.8Å; V297-F299 HydrophobicContact CG1-CZ 4.42Å; V297-F573 HydrophobicContact CB-CB 4.29Å; V297-F573 HydrophobicContact CB-CD2 4.19Å; V297-F573 HydrophobicContact CB-CG 4.26Å; V297-F573 HydrophobicContact CG1-CD2 3.72Å; V297-F573 HydrophobicContact CG1-CE2 3.97Å; V297-F573 HydrophobicContact CG1-CG 4.27Å; V297-F573 HydrophobicContact CG2-CB 3.94Å; V297-F573 HydrophobicContact CG2-CD1 4.03Å; V297-F573 HydrophobicContact CG2-CD2 4.08Å; V297-F573 HydrophobicContact CG2-CG 3.76Å; V297-A609 HydrophobicContact CG1-CB 3.81Å; V297-T610 WeakPolarHBondContact CA-O 3.05Å; V297-I611 HydrophobicContact CG2-CG1 4.13Å; V297-I611 HydrophobicContact CG2-CG2 4.48Å
298T95.4Very high85.8Confident50 Ų5064 Ų6431%0.30736%0.358SS..EExtended strand (participates in β ladder)trans-108.5139.8170.952.50000110I99 A609 T610I99-T298 HydrophobicContact CG2-CG2 3.53Å; T298-A609 CarbonylContact O-C 3.58Å; T298-A609 WeakPolarHBondContact O-CA 3.43Å; T298-T610 PolarHBondContact N-O 3.49Å; T298-T610 PolarHBondContact O-N 3.22Å
299F95.8Very high86.7Confident47 Ų4771.2 Ų71.221%0.20639%0.388CS..EExtended strand (participates in β ladder)trans-108.2139.3176.4-77.3-99.5000110.6V297 F573 R574 P575 F581 L607 K608 A609V297-F299 HydrophobicContact CG1-CD2 4.18Å; V297-F299 HydrophobicContact CG1-CE2 3.8Å; V297-F299 HydrophobicContact CG1-CZ 4.42Å; F299-F573 AromaticContact CE2-CD2 3.85Å; F299-F573 HydrophobicContact CE2-CD2 3.85Å; F299-F573 HydrophobicContact CE2-CE2 4.45Å; F299-F573 AromaticContact CZ-CD2 3.57Å; F299-F573 HydrophobicContact CZ-CD2 3.57Å; F299-F573 AromaticContact CZ-CE2 3.87Å; F299-F573 HydrophobicContact CZ-CE2 3.87Å; F299-R574 WeakPolarHBondContact CE2-O 3.2Å; F299-P575 HydrophobicContact CB-CB 4.07Å; F299-P575 HydrophobicContact CD1-CB 3.94Å; F299-P575 HydrophobicContact CD1-CG 4.41Å; F299-P575 HydrophobicContact CD2-CB 3.81Å; F299-P575 HydrophobicContact CE1-CB 4.26Å; F299-P575 HydrophobicContact CE1-CG 4.38Å; F299-P575 HydrophobicContact CE2-CB 4.15Å; F299-P575 HydrophobicContact CG-CB 3.68Å; F299-P575 HydrophobicContact CZ-CB 4.35Å; F299-F581 HydrophobicContact CE1-CE2 4.31Å; F299-L607 HydrophobicContact CD1-CB 4.29Å; F299-L607 HydrophobicContact CD1-CD1 4.4Å; F299-K608 CarbonylContact C-O 3.58Å; F299-K608 WeakPolarHBondContact CA-O 3.5Å; F299-A609 HydrophobicContact CD1-CB 4Å; F299-A609 HydrophobicContact CE1-CB 3.75Å; F299-A609 HydrophobicContact CE2-CB 4.41Å; F299-A609 HydrophobicContact CG-CB 4.46Å; F299-A609 HydrophobicContact CZ-CB 3.98Å
300A93.3Very high87.9Confident30 Ų3070 Ų7025%0.24837%0.374CS..EExtended strand (participates in β ladder)trans-115.6125.7168.800000109.3W303 K608A300-W303 HydrophobicContact CB-CB 3.91Å; A300-W303 HydrophobicContact CB-CG 4.5Å; A300-W303 VanDerWaalsContact O-CD1 3.31Å; A300-K608 PolarHBondContact N-O 3.41Å; A300-K608 PolarHBondContact O-N 2.81Å
301T87.6Confident89.3Confident78 Ų7865 Ų6548%0.47935%0.351SS..SBendtrans-97.8-24.2176.848.70000112.1V579 L607T301-V579 HydrophobicContact CG2-CB 4.48Å; T301-V579 HydrophobicContact CG2-CG1 3.58Å; T301-V579 HydrophobicContact CG2-CG2 4.07Å; T301-L607 HydrophobicContact CG2-CD2 3.56Å
302D88.5Confident90.6Very high136 Ų13663.6 Ų63.673%0.72734%0.343SS*.SBendtrans-108.117-173.963.5-25000112.9L304D302-L304 PolarHBondContact O-N 2.9Å
303W93.5Very high91.8Very high25 Ų2556.3 Ų56.310%0.09531%0.31CS..  trans-70.6-16.3-177.273.4-78.9000113.8A300 L324 I361 S362 G365 F597 L606 K608A300-W303 HydrophobicContact CB-CB 3.91Å; A300-W303 HydrophobicContact CB-CG 4.5Å; A300-W303 VanDerWaalsContact O-CD1 3.31Å; W303-L324 HydrophobicContact CH2-CD2 4.18Å; W303-L324 HydrophobicContact CZ2-CD2 4.35Å; W303-I361 HydrophobicContact CH2-CG2 3.94Å; W303-I361 HydrophobicContact CZ3-CG2 4.01Å; W303-S362 WeakPolarHBondContact CZ3-O 3.12Å; W303-G365 WeakPolarHBondContact O-CA 3.34Å; W303-F597 AromaticContact CH2-CD1 3.84Å; W303-F597 HydrophobicContact CH2-CD1 3.84Å; W303-F597 AromaticContact CH2-CE1 3.47Å; W303-F597 HydrophobicContact CH2-CE1 3.47Å; W303-F597 VanDerWaalsContact CH2-CE1 3.47Å; W303-F597 AromaticContact CZ2-CD1 3.67Å; W303-F597 HydrophobicContact CZ2-CD1 3.67Å; W303-F597 AromaticContact CZ2-CE1 3.71Å; W303-F597 HydrophobicContact CZ2-CE1 3.71Å; W303-F597 AromaticContact CZ3-CE1 3.95Å; W303-F597 HydrophobicContact CZ3-CE1 3.95Å; W303-L606 HydrophobicContact CH2-CD2 4.22Å; W303-L606 HydrophobicContact CZ2-CD2 3.55Å; W303-L606 HydrophobicContact CZ2-CG 3.85Å; W303-L606 PolarHBondContact NE1-O 3.37Å; W303-K608 HydrophobicContact CB-CD 4.45Å; W303-K608 HydrophobicContact CD2-CB 3.84Å; W303-K608 HydrophobicContact CD2-CD 3.94Å; W303-K608 HydrophobicContact CE3-CD 3.94Å; W303-K608 HydrophobicContact CG-CB 3.77Å; W303-K608 HydrophobicContact CG-CD 4.17Å; W303-K608 HydrophobicContact CZ2-CB 4.37Å; W303-K608 HydrophobicContact CZ3-CD 4.48Å
304L93.8Very high92.4Very high45 Ų4551 Ų5124%0.23628%0.281CS..SBendtrans-77.1127.4174.7-64.4-179.7000110.4D302 I308 I361 L606D302-L304 PolarHBondContact O-N 2.9Å; L304-I308 HydrophobicContact CB-CD1 4.42Å; L304-I308 HydrophobicContact CD2-CD1 4.31Å; L304-I361 HydrophobicContact CD2-CD1 4.05Å; L304-I361 HydrophobicContact CD2-CG2 3.71Å; L304-L606 HydrophobicContact CD1-CD2 4.49Å; L304-L606 HydrophobicContact CD2-CD2 4.34Å
305T89.4Confident92.9Very high69 Ų6945 Ų4542%0.42326%0.259SS..  trans-93.7134.5179.3640000111.3G365 T366T305-G365 PolarHBondContact N-O 2.7Å; T305-G365 PolarHBondContact OG1-O 2.89Å; T305-T366 HydrophobicContact CG2-CG2 4.49Å; T305-T366 WeakPolarHBondContact OG1-CA 3.45Å; T305-T366 VanDerWaalsContact OG1-CG2 3.24Å; T305-T366 WeakPolarHBondContact OG1-CG2 3.46Å
306G85.9Confident93.2Very high74 Ų7445.4 Ų45.476%0.76326%0.261SS*.SBendtrans78-172.6179.500000113.9I308G306-I308 PolarHBondContact O-N 2.77Å
307N87.2Confident93.4Very high138 Ų13845.7 Ų45.774%0.73826%0.263SS*.  trans-90.870.1-176.8-167.95000111.2K309N307-K309 PolarHBondContact O-N 2.76Å
308I90.3Very high93.4Very high30 Ų3046.9 Ų46.915%0.15427%0.269CS..  trans-77105.6175.2-64176.8000108.7L304 G306 L310 I361 M367L304-I308 HydrophobicContact CB-CD1 4.42Å; L304-I308 HydrophobicContact CD2-CD1 4.31Å; G306-I308 PolarHBondContact O-N 2.77Å; I308-L310 HydrophobicContact CG2-CD1 4.27Å; I308-L310 HydrophobicContact CG2-CD2 4.11Å; I308-L310 HydrophobicContact CG2-CG 3.92Å; I308-I361 HydrophobicContact CD1-CG1 4.47Å; I308-I361 HydrophobicContact CG2-CD1 4.39Å; I308-M367 HydrophobicContact CB-CE 4.36Å; I308-M367 HydrophobicContact CD1-CB 4.13Å; I308-M367 HydrophobicContact CD1-CE 4.36Å; I308-M367 HydrophobicContact CG1-CB 4.29Å; I308-M367 HydrophobicContact CG1-CE 4.09Å; I308-M367 HydrophobicContact CG2-CE 3.57Å
309K90.1Very high93.5Very high158 Ų15845.2 Ų45.269%0.68726%0.258SS*.  trans-88.9114.4177-63.9-173-179.6-177.50110.3N307N307-K309 PolarHBondContact O-N 2.76Å
310L93.9Very high93.4Very high31 Ų3146.8 Ų46.816%0.16227%0.269CS..  trans-115.4143173.4-59172.4000109.5I308 I313 V326 A359I308-L310 HydrophobicContact CG2-CD1 4.27Å; I308-L310 HydrophobicContact CG2-CD2 4.11Å; I308-L310 HydrophobicContact CG2-CG 3.92Å; L310-I313 HydrophobicContact CB-CG1 4.39Å; L310-I313 HydrophobicContact CD1-CD1 4.04Å; L310-I313 HydrophobicContact CD1-CG1 4.47Å; L310-V326 HydrophobicContact CD1-CG1 4.26Å; L310-V326 HydrophobicContact CD2-CG1 4.47Å; L310-A359 HydrophobicContact CD2-CB 3.87Å
311G95.4Very high93.5Very high7 Ų752.9 Ų52.97%0.07229%0.292CS..  trans-81.3-163.3166.700000111.2I313 H328 A330 Y604G311-I313 PolarHBondContact O-N 3.29Å; G311-H328 PolarHBondContact N-ND1 3.19Å; G311-A330 VanDerWaalsContact CA-O 3.22Å; G311-A330 WeakPolarHBondContact CA-O 3.36Å; G311-Y604 VanDerWaalsContact C-CD2 3.5Å
312Q96.5Very high93.8Very high20 Ų2050.8 Ų50.89%0.09329%0.285CS..SBendtrans-55.5115.7173.3-174.4177.747.100110.8S314 H328 R329 W334 L601 Y604Q312-S314 PolarHBondContact O-N 3.01Å; Q312-H328 CarbonylContact O-C 3.59Å; Q312-H328 VanDerWaalsContact O-CA 3.28Å; Q312-H328 WeakPolarHBondContact O-CA 3.4Å; Q312-R329 HydrophobicContact CB-CB 4.28Å; Q312-R329 PolarHBondContact O-N 3.29Å; Q312-R329 VanDerWaalsContact OE1-CD 3.23Å; Q312-W334 VanDerWaalsContact OE1-N 3.08Å; Q312-L601 HydrophobicContact CG-CD2 3.39Å; Q312-Y604 VanDerWaalsContact CA-CD1 3.5Å; Q312-Y604 HydrophobicContact CB-CD1 3.97Å; Q312-Y604 HydrophobicContact CB-CE1 3.54Å; Q312-Y604 HydrophobicContact CB-CE2 4.44Å; Q312-Y604 HydrophobicContact CG-CD1 4.22Å; Q312-Y604 HydrophobicContact CG-CE1 3.82Å
313I96.8Very high94.2Very high0 Ų045.2 Ų45.20%026%0.256CS..EExtended strand (participates in β ladder)trans-80.7112.1-174.7-55.5170.8000109.2L310 G311 I316 V326 H328 S599 L601 L606L310-I313 HydrophobicContact CB-CG1 4.39Å; L310-I313 HydrophobicContact CD1-CD1 4.04Å; L310-I313 HydrophobicContact CD1-CG1 4.47Å; G311-I313 PolarHBondContact O-N 3.29Å; I313-I316 HydrophobicContact CG2-CG2 3.81Å; I313-V326 HydrophobicContact CG1-CG1 4.34Å; I313-V326 HydrophobicContact CG2-CG1 3.71Å; I313-H328 HydrophobicContact CG1-CB 4.45Å; I313-S599 VanDerWaalsContact CG2-CB 3.43Å; I313-L601 VanDerWaalsContact O-CD2 3.31Å; I313-L601 WeakPolarHBondContact O-CD2 3.29Å; I313-L606 HydrophobicContact CD1-CB 4.15Å
314S96.2Very high94.5Very high2 Ų244.1 Ų44.11%0.01425%0.252CS..EExtended strand (participates in β ladder)trans-95.4-27.2-174.770.90000113.2Q312 F327 P379 H380 H585Q312-S314 PolarHBondContact O-N 3.01Å; S314-F327 PolarHBondContact N-O 2.99Å; S314-F327 PolarHBondContact OG-O 3.28Å; S314-P379 VanDerWaalsContact CB-O 3.29Å; S314-P379 WeakPolarHBondContact CB-O 3.48Å; S314-P379 PolarHBondContact OG-O 2.93Å; S314-H380 CarbonylContact C-O 3.55Å; S314-H380 WeakPolarHBondContact CB-O 3.28Å; S314-H380 WeakPolarHBondContact OG-CA 2.99Å; S314-H380 PolarHBondContact OG-O 3.34Å; S314-H585 PolarHBondContact O-CE1 2.94Å; S314-H585 PolarHBondContact O-ND1 2.88Å
315G97.9Very high94.7Very high2 Ų242 Ų422%0.02124%0.241CC..EExtended strand (participates in β ladder)trans-160.3150.1179.500000111.6F327 H380 I382G315-F327 PolarHBondContact N-O 3.17Å; G315-F327 PolarHBondContact O-N 2.95Å; G315-H380 PolarHBondContact N-O 2.85Å; G315-I382 VanDerWaalsContact C-CG2 3.42Å
316I98.4Very high95.1Very high8 Ų838.7 Ų38.74%0.04122%0.22CC..EExtended strand (participates in β ladder)trans-136.2147.5173.759.5175.1000110.2I313 L324 V325 V326 S586 A588 F597 L606I313-I316 HydrophobicContact CG2-CG2 3.81Å; I316-L324 HydrophobicContact CB-CD1 4.2Å; I316-V325 WeakPolarHBondContact CA-O 2.94Å; I316-V326 HydrophobicContact CG2-CB 4.32Å; I316-V326 HydrophobicContact CG2-CG1 4.08Å; I316-V326 HydrophobicContact CG2-CG2 4.02Å; I316-S586 PolarHBondContact N-OG 3.45Å; I316-S586 VanDerWaalsContact N-OG 3.11Å; I316-A588 HydrophobicContact CB-CB 4.49Å; I316-A588 HydrophobicContact CD1-CB 4.11Å; I316-A588 HydrophobicContact CG1-CB 3.99Å; I316-F597 HydrophobicContact CD1-CB 3.9Å; I316-F597 WeakPolarHBondContact CD1-O 3.25Å; I316-L606 HydrophobicContact CD1-CD1 4.14Å; I316-L606 HydrophobicContact CG2-CD1 4.18Å
317T98.2Very high95.7Very high7 Ų735.2 Ų35.24%0.04318%0.184CC..EExtended strand (participates in β ladder)trans-152.7173.4174.8-164.80000110.4V325 I382 V384T317-V325 HydrophobicContact CG2-CB 4.01Å; T317-V325 PolarHBondContact N-O 2.76Å; T317-V325 PolarHBondContact O-N 2.87Å; T317-I382 HydrophobicContact CG2-CG1 4.12Å; T317-I382 HydrophobicContact CG2-CG2 4.16Å; T317-V384 HydrophobicContact CG2-CB 4.49Å; T317-V384 HydrophobicContact CG2-CG2 3.96Å
318M97.3Very high96.2Very high27 Ų2728.8 Ų28.813%0.13315%0.15CC..EExtended strand (participates in β ladder)trans-102.8141172.1-58.2-54.3-64.100109.6G322 N323 L324 A588 S589 F597M318-G322 WeakPolarHBondContact CE-O 2.93Å; M318-N323 WeakPolarHBondContact CA-O 3.21Å; M318-N323 VanDerWaalsContact CE-C 3.47Å; M318-N323 WeakPolarHBondContact CE-O 3.38Å; M318-L324 HydrophobicContact SD-CB 4.22Å; M318-L324 HydrophobicContact SD-CD1 3.62Å; M318-A588 HydrophobicContact CG-CB 4.39Å; M318-A588 HydrophobicContact SD-CB 4.3Å; M318-S589 WeakPolarHBondContact CG-O 3.34Å; M318-F597 HydrophobicContact CE-CE2 4.27Å; M318-F597 HydrophobicContact SD-CD2 4.03Å; M318-F597 HydrophobicContact SD-CE2 3.94Å
319D96.8Very high96.5Very high15 Ų1527.5 Ų27.58%0.0814%0.143CC..  trans-83176.516468.719.5000111.7E321 G322 N323 V325 V384D319-E321 PolarHBondContact O-N 3.34Å; D319-E321 WeakPolarHBondContact OD1-CA 3.3Å; D319-E321 WeakPolarHBondContact OD1-CB 3.37Å; D319-E321 PolarHBondContact OD1-N 2.71Å; D319-G322 PolarHBondContact O-N 3.01Å; D319-G322 PolarHBondContact OD1-N 2.83Å; D319-N323 PolarHBondContact N-O 2.94Å; D319-N323 PolarHBondContact OD1-N 2.89Å; D319-N323 WeakPolarHBondContact OD2-CB 3.46Å; D319-N323 PolarHBondContact OD2-ND2 2.85Å; D319-V325 HydrophobicContact CB-CG2 3.8Å; D319-V384 HydrophobicContact CB-CG1 4.27Å; D319-V384 HydrophobicContact CB-CG2 4.4Å
320N95Very high96.8Very high81 Ų8121.1 Ų21.143%0.43312%0.119SC..THydrogen-bonded Turntrans-75.2-5.6-179.8-62.8-47.1000113.6D385 N388N320-D385 PolarHBondContact ND2-O 2.92Å; N320-N388 PolarHBondContact ND2-OD1 3.21Å
321E94.6Very high96.8Very high158 Ų15824.9 Ų24.974%0.73814%0.14SC*.THydrogen-bonded Turntrans-94.6-5.9174.8-65178.1-174.700111.9D319 N323D319-E321 PolarHBondContact O-N 3.34Å; D319-E321 WeakPolarHBondContact OD1-CA 3.3Å; D319-E321 WeakPolarHBondContact OD1-CB 3.37Å; D319-E321 PolarHBondContact OD1-N 2.71Å; E321-N323 WeakPolarHBondContact CB-ND2 2.99Å; E321-N323 PolarHBondContact OE2-ND2 3.49Å
322G94.9Very high96.7Very high33 Ų3325.4 Ų25.434%0.3414%0.14SC..SBendtrans8515.4-178.200000113.7M318 D319M318-G322 WeakPolarHBondContact CE-O 2.93Å; D319-G322 PolarHBondContact O-N 3.01Å; D319-G322 PolarHBondContact OD1-N 2.83Å
323N97Very high96.6Very high20 Ų2027 Ų2711%0.10715%0.153CC..  trans-86.3148.5170.2-48.7-65.4000110.5M318 D319 E321 V360 I361M318-N323 WeakPolarHBondContact CA-O 3.21Å; M318-N323 VanDerWaalsContact CE-C 3.47Å; M318-N323 WeakPolarHBondContact CE-O 3.38Å; D319-N323 PolarHBondContact N-O 2.94Å; D319-N323 PolarHBondContact OD1-N 2.89Å; D319-N323 WeakPolarHBondContact OD2-CB 3.46Å; D319-N323 PolarHBondContact OD2-ND2 2.85Å; E321-N323 WeakPolarHBondContact CB-ND2 2.99Å; E321-N323 PolarHBondContact OE2-ND2 3.49Å; N323-V360 HydrophobicContact CB-CG1 3.53Å; N323-I361 CarbonylContact C-O 3.55Å; N323-I361 WeakPolarHBondContact CA-O 3.42Å; N323-I361 WeakPolarHBondContact CB-O 3.29Å
324L97.8Very high96.5Very high2 Ų229.3 Ų29.31%0.0116%0.162CC..EExtended strand (participates in β ladder)trans-79.7123.7169.9-173.278.3000109.4W303 I316 M318 V326 V360 I361 A588 F597 L606W303-L324 HydrophobicContact CH2-CD2 4.18Å; W303-L324 HydrophobicContact CZ2-CD2 4.35Å; I316-L324 HydrophobicContact CB-CD1 4.2Å; M318-L324 HydrophobicContact SD-CB 4.22Å; M318-L324 HydrophobicContact SD-CD1 3.62Å; L324-V326 HydrophobicContact CD2-CG2 3.65Å; L324-V326 HydrophobicContact CG-CG2 3.93Å; L324-V360 WeakPolarHBondContact O-CA 3.43Å; L324-I361 PolarHBondContact N-O 3.41Å; L324-I361 PolarHBondContact O-N 2.88Å; L324-A588 HydrophobicContact CD1-CB 3.83Å; L324-F597 HydrophobicContact CD1-CB 3.91Å; L324-F597 HydrophobicContact CD1-CD1 4.47Å; L324-F597 HydrophobicContact CD1-CD2 3.85Å; L324-F597 HydrophobicContact CD1-CG 3.82Å; L324-F597 HydrophobicContact CD2-CB 4.35Å; L324-F597 HydrophobicContact CD2-CD1 4.11Å; L324-F597 HydrophobicContact CD2-CG 4.2Å; L324-L606 HydrophobicContact CD2-CD1 3.9Å; L324-L606 HydrophobicContact CD2-CD2 3.42Å; L324-L606 VanDerWaalsContact CD2-CD2 3.42Å; L324-L606 HydrophobicContact CD2-CG 4.11Å
325V98.2Very high96.3Very high0 Ų032.1 Ų32.10%018%0.179CC..EExtended strand (participates in β ladder)trans-101.7115.1173.7-171.70000108.4I316 T317 D319 V358 I382 V384 W405I316-V325 WeakPolarHBondContact CA-O 2.94Å; T317-V325 HydrophobicContact CG2-CB 4.01Å; T317-V325 PolarHBondContact N-O 2.76Å; T317-V325 PolarHBondContact O-N 2.87Å; D319-V325 HydrophobicContact CB-CG2 3.8Å; V325-V358 HydrophobicContact CG1-CG1 3.51Å; V325-I382 HydrophobicContact CG1-CD1 3.68Å; V325-V384 HydrophobicContact CG2-CG2 4.22Å; V325-W405 HydrophobicContact CG1-CH2 4.38Å; V325-W405 HydrophobicContact CG1-CZ2 3.93Å; V325-W405 HydrophobicContact CG2-CZ2 4.26Å
326V98.3Very high95.9Very high0 Ų039.8 Ų39.80%021%0.214CC..EExtended strand (participates in β ladder)trans-107124-174.9-178.50000109.6L310 I313 I316 L324 V358 A359 I361 L606L310-V326 HydrophobicContact CD1-CG1 4.26Å; L310-V326 HydrophobicContact CD2-CG1 4.47Å; I313-V326 HydrophobicContact CG1-CG1 4.34Å; I313-V326 HydrophobicContact CG2-CG1 3.71Å; I316-V326 HydrophobicContact CG2-CB 4.32Å; I316-V326 HydrophobicContact CG2-CG1 4.08Å; I316-V326 HydrophobicContact CG2-CG2 4.02Å; L324-V326 HydrophobicContact CD2-CG2 3.65Å; L324-V326 HydrophobicContact CG-CG2 3.93Å; V326-V358 CarbonylContact O-C 3.46Å; V326-V358 WeakPolarHBondContact O-CA 3.4Å; V326-A359 HydrophobicContact CB-CB 4.41Å; V326-A359 PolarHBondContact N-O 2.99Å; V326-A359 PolarHBondContact O-N 3.32Å; V326-I361 HydrophobicContact CG2-CD1 3.99Å; V326-L606 HydrophobicContact CG2-CD2 4.1Å
327F98.2Very high95.8Very high0 Ų044.9 Ų44.90%024%0.241CC..EExtended strand (participates in β ladder)trans-99.8119.3170.6-155.5-161.6000109.1S314 G315 V357 V358 F376 P379 G381 I382 V392S314-F327 PolarHBondContact N-O 2.99Å; S314-F327 PolarHBondContact OG-O 3.28Å; G315-F327 PolarHBondContact N-O 3.17Å; G315-F327 PolarHBondContact O-N 2.95Å; F327-V357 WeakPolarHBondContact CA-O 3.45Å; F327-V357 HydrophobicContact CD2-CB 4.36Å; F327-V357 HydrophobicContact CD2-CG2 4.31Å; F327-V357 WeakPolarHBondContact CD2-O 3.47Å; F327-V357 HydrophobicContact CE2-CB 4.16Å; F327-V357 HydrophobicContact CE2-CG2 3.74Å; F327-V358 HydrophobicContact CD2-CG2 3.75Å; F327-V358 HydrophobicContact CE2-CG2 4.02Å; F327-F376 HydrophobicContact CE2-CD2 4.13Å; F327-F376 HydrophobicContact CE2-CE2 4.3Å; F327-F376 HydrophobicContact CE2-CG 4.39Å; F327-F376 HydrophobicContact CZ-CD1 4.2Å; F327-F376 HydrophobicContact CZ-CD2 4.26Å; F327-F376 HydrophobicContact CZ-CE1 4.4Å; F327-F376 HydrophobicContact CZ-CE2 4.42Å; F327-F376 HydrophobicContact CZ-CG 4.12Å; F327-F376 HydrophobicContact CZ-CZ 4.49Å; F327-P379 HydrophobicContact CD1-CB 3.75Å; F327-P379 HydrophobicContact CD2-CB 3.81Å; F327-P379 HydrophobicContact CD2-CG 4.15Å; F327-P379 HydrophobicContact CE1-CB 3.49Å; F327-P379 VanDerWaalsContact CE1-CB 3.49Å; F327-P379 HydrophobicContact CE1-CG 4.26Å; F327-P379 HydrophobicContact CE2-CB 3.55Å; F327-P379 HydrophobicContact CE2-CG 3.57Å; F327-P379 HydrophobicContact CG-CB 3.92Å; F327-P379 HydrophobicContact CZ-CB 3.39Å; F327-P379 HydrophobicContact CZ-CG 3.63Å; F327-G381 WeakPolarHBondContact CD1-O 3.16Å; F327-I382 HydrophobicContact CB-CB 3.88Å; F327-I382 HydrophobicContact CB-CD1 3.69Å; F327-I382 HydrophobicContact CB-CG1 4.39Å; F327-I382 HydrophobicContact CB-CG2 3.89Å; F327-I382 HydrophobicContact CD1-CB 4.05Å; F327-I382 HydrophobicContact CG-CB 4.27Å; F327-I382 HydrophobicContact CG-CD1 4.08Å; F327-V392 HydrophobicContact CD1-CG1 4.27Å; F327-V392 HydrophobicContact CE1-CB 3.81Å; F327-V392 HydrophobicContact CE1-CG1 3.9Å; F327-V392 HydrophobicContact CZ-CB 4.08Å; F327-V392 HydrophobicContact CZ-CG1 4.11Å
328H97.9Very high95.7Very high4 Ų444.7 Ų44.72%0.01924%0.24CC..EExtended strand (participates in β ladder)trans-133.4159.2-179.167.494.9000111.1G311 Q312 I313 A330 P356 V357G311-H328 PolarHBondContact N-ND1 3.19Å; Q312-H328 CarbonylContact O-C 3.59Å; Q312-H328 VanDerWaalsContact O-CA 3.28Å; Q312-H328 WeakPolarHBondContact O-CA 3.4Å; I313-H328 HydrophobicContact CG1-CB 4.45Å; H328-A330 VanDerWaalsContact C-N 3.26Å; H328-A330 WeakPolarHBondContact ND1-CA 2.99Å; H328-A330 PolarHBondContact ND1-N 3.33Å; H328-A330 VanDerWaalsContact ND1-N 3.2Å; H328-A330 PolarHBondContact O-N 2.96Å; H328-P356 PolarHBondContact CE1-O 2.83Å; H328-P356 PolarHBondContact NE2-O 2.89Å; H328-V357 PolarHBondContact CD2-O 3.35Å; H328-V357 PolarHBondContact N-O 3.35Å; H328-V357 VanDerWaalsContact O-CB 3.28Å; H328-V357 WeakPolarHBondContact O-CB 3.41Å
329R97Very high95.8Very high3 Ų344 Ų441%0.01124%0.236CC..  trans-88.59.1-174.8-64.2173.2178.2147.513.8114Q312 D331 R332 L378 P379 H380Q312-R329 HydrophobicContact CB-CB 4.28Å; Q312-R329 PolarHBondContact O-N 3.29Å; Q312-R329 VanDerWaalsContact OE1-CD 3.23Å; R329-D331 PolarHBondContact O-N 2.97Å; R329-R332 HydrophobicContact CB-CB 4.23Å; R329-R332 WeakPolarHBondContact CB-O 3.18Å; R329-R332 WeakPolarHBondContact O-CA 3.24Å; R329-R332 WeakPolarHBondContact O-CB 3.4Å; R329-R332 PolarHBondContact O-N 2.96Å; R329-L378 HydrophobicContact CG-CD1 4.16Å; R329-P379 HydrophobicContact CG-CB 4.16Å; R329-P379 HydrophobicContact CG-CG 4.49Å; R329-P379 PolarHBondContact NE-O 3.35Å; R329-P379 PolarHBondContact NH2-O 2.01Å; R329-P379 VanDerWaalsContact NH2-O 3.12Å; R329-H380 PolarHBondContact NH2-CD2 3.27Å
330A95.5Very high95.8Very high23 Ų2344.8 Ų44.819%0.1924%0.24CC..THydrogen-bonded Turntrans42.6-107.8-175.100000113.7G311 H328 I353 T355 V357G311-A330 VanDerWaalsContact CA-O 3.22Å; G311-A330 WeakPolarHBondContact CA-O 3.36Å; H328-A330 VanDerWaalsContact C-N 3.26Å; H328-A330 WeakPolarHBondContact ND1-CA 2.99Å; H328-A330 PolarHBondContact ND1-N 3.33Å; H328-A330 VanDerWaalsContact ND1-N 3.2Å; H328-A330 PolarHBondContact O-N 2.96Å; A330-I353 HydrophobicContact CB-CG2 3.89Å; A330-T355 WeakPolarHBondContact CB-OG1 3.37Å; A330-V357 HydrophobicContact CB-CG1 4.38Å
331D94Very high95.8Very high110 Ų11047.7 Ų47.759%0.58826%0.256SS*.THydrogen-bonded Turntrans-87.5-3.1179.461.8-19.7000114.3R329R329-D331 PolarHBondContact O-N 2.97Å
332R95Very high95.9Very high18 Ų1845.1 Ų45.17%0.06824%0.244CC..  trans-93.2149.7175.7-55-66.7174.179.8-3.2111.7R329 Y345 E350 G351 I353 L378R329-R332 HydrophobicContact CB-CB 4.23Å; R329-R332 WeakPolarHBondContact CB-O 3.18Å; R329-R332 WeakPolarHBondContact O-CA 3.24Å; R329-R332 WeakPolarHBondContact O-CB 3.4Å; R329-R332 PolarHBondContact O-N 2.96Å; R332-Y345 PolarHBondContact NH1-OH 3.29Å; R332-E350 IonicContact CZ-OE2 3.14Å; R332-E350 IonicContact NE-OE2 2.9Å; R332-E350 PolarHBondContact NE-OE2 3.19Å; R332-E350 VanDerWaalsContact NE-OE2 3.16Å; R332-E350 PolarHBondContact NH2-O 3.34Å; R332-E350 IonicContact NH2-OE2 2.7Å; R332-G351 PolarHBondContact NH1-O 3.25Å; R332-G351 PolarHBondContact NH2-O 2.74Å; R332-I353 HydrophobicContact CB-CD1 4.26Å; R332-I353 HydrophobicContact CG-CD1 3.7Å; R332-I353 HydrophobicContact CG-CG1 3.55Å; R332-L378 HydrophobicContact CB-CD1 4.42Å
333S93.4Very high96Very high54 Ų5445.9 Ų45.938%0.37824%0.24SC..  trans-130.4137170.6-70.10000110Y604S333-Y604 PolarHBondContact OG-OH 3.43Å
334W94.7Very high96Very high49 Ų4950.2 Ų50.219%0.18626%0.255CS..  trans-87.1115.3171.1-171.7-1.1000109.4Q312 F339 L378 H380 V395 K431 Y449Q312-W334 VanDerWaalsContact OE1-N 3.08Å; W334-F339 HydrophobicContact CD2-CE2 4.44Å; W334-F339 AromaticContact CE2-CE2 3.69Å; W334-F339 HydrophobicContact CZ2-CD2 4.44Å; W334-F339 AromaticContact CZ2-CE2 3.95Å; W334-F339 HydrophobicContact CZ2-CE2 3.95Å; W334-F339 AromaticContact NE1-CD2 3.57Å; W334-F339 AromaticContact NE1-CE2 3.48Å; W334-L378 HydrophobicContact CB-CD1 4.3Å; W334-L378 HydrophobicContact CB-CD2 4.15Å; W334-L378 HydrophobicContact CD2-CD2 4.25Å; W334-L378 HydrophobicContact CG-CD2 3.98Å; W334-H380 AromaticContact CZ3-CD2 3.64Å; W334-V395 HydrophobicContact CE3-CG2 4.09Å; W334-V395 HydrophobicContact CH2-CB 4.39Å; W334-V395 HydrophobicContact CH2-CG1 4.22Å; W334-V395 HydrophobicContact CH2-CG2 4.29Å; W334-V395 HydrophobicContact CZ3-CB 4.41Å; W334-V395 HydrophobicContact CZ3-CG1 4.1Å; W334-V395 HydrophobicContact CZ3-CG2 3.97Å; W334-K431 HydrophobicContact CH2-CD 4.21Å; W334-K431 HydrophobicContact CZ2-CD 3.86Å; W334-Y449 AromaticContact CH2-CD1 3.7Å; W334-Y449 HydrophobicContact CH2-CD1 3.7Å; W334-Y449 AromaticContact CH2-CD2 3.72Å; W334-Y449 HydrophobicContact CH2-CD2 3.72Å; W334-Y449 AromaticContact CH2-CE1 3.51Å; W334-Y449 HydrophobicContact CH2-CE1 3.51Å; W334-Y449 AromaticContact CH2-CE2 3.52Å; W334-Y449 HydrophobicContact CH2-CE2 3.52Å; W334-Y449 AromaticContact CH2-CG 3.8Å; W334-Y449 HydrophobicContact CH2-CG 3.8Å; W334-Y449 AromaticContact CH2-CZ 3.4Å; W334-Y449 HydrophobicContact CZ2-CD1 4.27Å; W334-Y449 HydrophobicContact CZ2-CE1 4.24Å; W334-Y449 HydrophobicContact CZ3-CD2 4.29Å; W334-Y449 HydrophobicContact CZ3-CE1 4.02Å; W334-Y449 AromaticContact CZ3-CE2 3.66Å; W334-Y449 HydrophobicContact CZ3-CE2 3.66Å; W334-Y449 AromaticContact CZ3-CZ 3.49Å; W334-Y449 VanDerWaalsContact CZ3-CZ 3.49Å
335T92.5Very high96Very high60 Ų6050.8 Ų50.837%0.36826%0.257SS..  trans-124.8177176.670.90000110.9L337 T338T335-L337 PolarHBondContact O-N 2.91Å; T335-L337 PolarHBondContact OG1-N 3.5Å; T335-T338 PolarHBondContact N-OG1 3.49Å; T335-T338 WeakPolarHBondContact O-CB 3.09Å; T335-T338 PolarHBondContact O-N 2.01Å; T335-T338 PolarHBondContact O-OG1 3.26Å; T335-T338 VanDerWaalsContact O-OG1 3.07Å
336E90Very high96Very high163 Ų16357 Ų5776%0.76228%0.28SS*.THydrogen-bonded Turntrans-59.9-20.917366.6-74.1171.700113.6
337L94.9Very high95.8Very high115 Ų11560 Ų6060%0.60230%0.296SS*.THydrogen-bonded Turntrans-91.4-5.7-179.8-59.6178.6000113.6T335 F339 R346T335-L337 PolarHBondContact O-N 2.91Å; T335-L337 PolarHBondContact OG1-N 3.5Å; L337-F339 VanDerWaalsContact C-N 3.32Å; L337-F339 PolarHBondContact O-N 2.8Å; L337-R346 WeakPolarHBondContact O-CD 3.44Å
338T97.5Very high95.6Very high3 Ų362.8 Ų62.82%0.01831%0.313CS..SBendtrans-68.4-29.5-174.6-590000113.3T335 Y345 R346 L378T335-T338 PolarHBondContact N-OG1 3.49Å; T335-T338 WeakPolarHBondContact O-CB 3.09Å; T335-T338 PolarHBondContact O-N 2.01Å; T335-T338 PolarHBondContact O-OG1 3.26Å; T335-T338 VanDerWaalsContact O-OG1 3.07Å; T338-Y345 HydrophobicContact CG2-CD2 3.73Å; T338-Y345 HydrophobicContact CG2-CE2 3.47Å; T338-Y345 VanDerWaalsContact CG2-CE2 3.47Å; T338-R346 PolarHBondContact O-N 3.25Å; T338-L378 HydrophobicContact CG2-CD2 3.5Å; T338-L378 VanDerWaalsContact CG2-CD2 3.5Å
339F97.8Very high95.4Very high13 Ų1370.1 Ų70.16%0.05735%0.352CS..BIsolated β-bridgetrans-125.7153.2-176.6-66.9-87.5000111.6W334 L337 N343 R344 Y345 R346 L378 V395 H398 K431W334-F339 HydrophobicContact CD2-CE2 4.44Å; W334-F339 AromaticContact CE2-CE2 3.69Å; W334-F339 HydrophobicContact CZ2-CD2 4.44Å; W334-F339 AromaticContact CZ2-CE2 3.95Å; W334-F339 HydrophobicContact CZ2-CE2 3.95Å; W334-F339 AromaticContact NE1-CD2 3.57Å; W334-F339 AromaticContact NE1-CE2 3.48Å; L337-F339 VanDerWaalsContact C-N 3.32Å; L337-F339 PolarHBondContact O-N 2.8Å; F339-N343 WeakPolarHBondContact CD1-O 3.38Å; F339-R344 CarbonylContact C-O 3.55Å; F339-R344 VanDerWaalsContact CA-O 3.27Å; F339-R344 WeakPolarHBondContact CA-O 3.34Å; F339-Y345 HydrophobicContact CE1-CD2 4.14Å; F339-Y345 HydrophobicContact CZ-CD2 4.21Å; F339-R346 PolarHBondContact O-NE 3.29Å; F339-R346 VanDerWaalsContact O-NE 3.07Å; F339-L378 HydrophobicContact CE2-CD2 3.83Å; F339-L378 HydrophobicContact CZ-CD2 4Å; F339-V395 HydrophobicContact CZ-CB 4.32Å; F339-V395 HydrophobicContact CZ-CG2 4.2Å; F339-H398 AromaticContact CE1-CE1 3.87Å; F339-K431 HydrophobicContact CD1-CD 4.47Å; F339-K431 VanDerWaalsContact CD1-CE 3.49Å; F339-K431 HydrophobicContact CD2-CD 4.31Å; F339-K431 VanDerWaalsContact CD2-NZ 3.29Å; F339-K431 HydrophobicContact CE1-CD 4.17Å; F339-K431 HydrophobicContact CE1-CG 4.28Å; F339-K431 HydrophobicContact CE2-CD 4Å; F339-K431 HydrophobicContact CZ-CD 3.92Å; F339-K431 HydrophobicContact CZ-CG 4.18Å
340D97Very high95.3Very high32 Ų3274.6 Ų74.617%0.17137%0.373CS..  trans-82.1176.1166.872.318.2000112.9Q342 N343 R344 R346D340-Q342 PolarHBondContact O-N 2.79Å; D340-Q342 VanDerWaalsContact O-N 3.15Å; D340-Q342 VanDerWaalsContact OD1-C 3.22Å; D340-Q342 WeakPolarHBondContact OD1-CA 3.46Å; D340-Q342 PolarHBondContact OD1-N 3.01Å; D340-N343 WeakPolarHBondContact O-CA 3.32Å; D340-N343 PolarHBondContact O-N 2.88Å; D340-N343 PolarHBondContact OD1-N 2.79Å; D340-N343 VanDerWaalsContact OD1-N 3.1Å; D340-R344 PolarHBondContact N-O 2.57Å; D340-R344 PolarHBondContact OD1-N 3.2Å; D340-R344 IonicContact OD1-NE 3.16Å; D340-R344 IonicContact OD1-NH2 3.66Å; D340-R344 IonicContact OD2-CZ 4Å; D340-R344 IonicContact OD2-NE 2.96Å; D340-R344 PolarHBondContact OD2-NE 2.94Å; D340-R344 IonicContact OD2-NH2 3.72Å; D340-R344 PolarHBondContact OD2-NH2 3.35Å; D340-R346 HydrophobicContact CB-CG 4.37Å
341D95.6Very high95.4Very high142 Ų14274.2 Ų74.276%0.75937%0.372SS*.THydrogen-bonded Turntrans-65.9-15.6-178-57.7-19.6000112.7N343D341-N343 VanDerWaalsContact C-N 3.34Å
342Q96.5Very high95.5Very high103 Ų10370.8 Ų70.848%0.48136%0.356SS..THydrogen-bonded Turntrans-98.316.1173-64.280.74500112D340 R344 P422D340-Q342 PolarHBondContact O-N 2.79Å; D340-Q342 VanDerWaalsContact O-N 3.15Å; D340-Q342 VanDerWaalsContact OD1-C 3.22Å; D340-Q342 WeakPolarHBondContact OD1-CA 3.46Å; D340-Q342 PolarHBondContact OD1-N 3.01Å; Q342-R344 VanDerWaalsContact CB-NH1 3.32Å; Q342-R344 PolarHBondContact O-N 3.18Å; Q342-P422 VanDerWaalsContact O-CG 3.32Å; Q342-P422 WeakPolarHBondContact O-CG 3.43Å
343N97.2Very high95.6Very high49 Ų4970 Ų7026%0.26235%0.353SS..  trans63.118.3179.4-68-72.8000115.2F339 D340 D341 H398 P422 K431 C450F339-N343 WeakPolarHBondContact CD1-O 3.38Å; D340-N343 WeakPolarHBondContact O-CA 3.32Å; D340-N343 PolarHBondContact O-N 2.88Å; D340-N343 PolarHBondContact OD1-N 2.79Å; D340-N343 VanDerWaalsContact OD1-N 3.1Å; D341-N343 VanDerWaalsContact C-N 3.34Å; N343-H398 PolarHBondContact O-CE1 2.96Å; N343-H398 PolarHBondContact O-NE2 2.63Å; N343-P422 HydrophobicContact CB-CB 4.21Å; N343-P422 HydrophobicContact CB-CG 4.29Å; N343-K431 WeakPolarHBondContact OD1-CE 3.39Å; N343-K431 PolarHBondContact OD1-NZ 2.89Å; N343-C450 VanDerWaalsContact CG-SG 3.58Å
344R97.4Very high95.8Very high111 Ų11174.7 Ų74.742%0.41937%0.366SS..  trans-83.8140.6174.3-59.2177.8-65-100.8-5.4110.6F339 D340 Q342 P422F339-R344 CarbonylContact C-O 3.55Å; F339-R344 VanDerWaalsContact CA-O 3.27Å; F339-R344 WeakPolarHBondContact CA-O 3.34Å; D340-R344 PolarHBondContact N-O 2.57Å; D340-R344 PolarHBondContact OD1-N 3.2Å; D340-R344 IonicContact OD1-NE 3.16Å; D340-R344 IonicContact OD1-NH2 3.66Å; D340-R344 IonicContact OD2-CZ 4Å; D340-R344 IonicContact OD2-NE 2.96Å; D340-R344 PolarHBondContact OD2-NE 2.94Å; D340-R344 IonicContact OD2-NH2 3.72Å; D340-R344 PolarHBondContact OD2-NH2 3.35Å; Q342-R344 VanDerWaalsContact CB-NH1 3.32Å; Q342-R344 PolarHBondContact O-N 3.18Å; R344-P422 HydrophobicContact CG-CG 4.22Å
345Y97.6Very high95.9Very high14 Ų1475 Ų756%0.05537%0.374CS..BIsolated β-bridgetrans-67.9130.1179.6-173.8-116000111R332 T338 F339 L347 T348 Y377 L378 A396 M420R332-Y345 PolarHBondContact NH1-OH 3.29Å; T338-Y345 HydrophobicContact CG2-CD2 3.73Å; T338-Y345 HydrophobicContact CG2-CE2 3.47Å; T338-Y345 VanDerWaalsContact CG2-CE2 3.47Å; F339-Y345 HydrophobicContact CE1-CD2 4.14Å; F339-Y345 HydrophobicContact CZ-CD2 4.21Å; Y345-L347 HydrophobicContact CD1-CB 4.44Å; Y345-L347 HydrophobicContact CE1-CB 3.69Å; Y345-L347 WeakPolarHBondContact CE1-O 3.03Å; Y345-L347 HydrophobicContact CE2-CB 4.4Å; Y345-T348 HydrophobicContact CD1-CG2 4.06Å; Y345-Y377 HydrophobicContact CD1-CD1 4.33Å; Y345-Y377 AromaticContact CE1-CD1 3.81Å; Y345-Y377 HydrophobicContact CE1-CD1 3.81Å; Y345-L378 HydrophobicContact CE2-CB 4.41Å; Y345-L378 HydrophobicContact CE2-CD2 4.1Å; Y345-A396 HydrophobicContact CD1-CB 3.92Å; Y345-A396 HydrophobicContact CD2-CB 3.43Å; Y345-A396 VanDerWaalsContact CD2-CB 3.43Å; Y345-A396 HydrophobicContact CE1-CB 4.21Å; Y345-A396 HydrophobicContact CE2-CB 3.76Å; Y345-A396 HydrophobicContact CG-CB 3.51Å; Y345-M420 HydrophobicContact CD1-CE 3.97Å
346R97.5Very high96.1Very high131 Ų13173.9 Ų73.949%0.49437%0.368SS..SBendtrans-87.3-19.5-175.2-64.3-170.3-173.5-163.21.1114.5L337 T338 F339 D340L337-R346 WeakPolarHBondContact O-CD 3.44Å; T338-R346 PolarHBondContact O-N 3.25Å; F339-R346 PolarHBondContact O-NE 3.29Å; F339-R346 VanDerWaalsContact O-NE 3.07Å; D340-R346 HydrophobicContact CB-CG 4.37Å
347L94.8Very high96.5Very high64 Ų6466.1 Ų66.134%0.33533%0.331SS..  trans-103.235.1-171.1-52.1175.1000112.2Y345 D349 E350Y345-L347 HydrophobicContact CD1-CB 4.44Å; Y345-L347 HydrophobicContact CE1-CB 3.69Å; Y345-L347 WeakPolarHBondContact CE1-O 3.03Å; Y345-L347 HydrophobicContact CE2-CB 4.4Å; L347-D349 PolarHBondContact O-N 2.86Å; L347-E350 HydrophobicContact CB-CG 4.3Å; L347-E350 PolarHBondContact O-N 3.41Å
348T92.9Very high96.7Very high57 Ų5760.7 Ų60.735%0.3530%0.303SS..G310 helixtrans-58.5-33.8-179.150.90000112.9Y345 E350 G351 M420Y345-T348 HydrophobicContact CD1-CG2 4.06Å; T348-E350 PolarHBondContact O-N 2.93Å; T348-G351 PolarHBondContact O-N 2.96Å; T348-G351 VanDerWaalsContact O-N 3.1Å; T348-M420 HydrophobicContact CG2-CE 3.33Å
349D94.6Very high96.7Very high158 Ų15860.5 Ų60.585%0.84530%0.302SS*.G310 helixtrans-71.5-18.6-173.7-60.3-11.7000112.7L347 G351L347-D349 PolarHBondContact O-N 2.86Å; D349-G351 PolarHBondContact O-N 3.41Å
350E94.9Very high96.6Very high97 Ų9760.1 Ų60.145%0.45330%0.3SS..G310 helixtrans-72.6-14.6173.3-61.8-176-16300112.8R332 L347 T348R332-E350 IonicContact CZ-OE2 3.14Å; R332-E350 IonicContact NE-OE2 2.9Å; R332-E350 PolarHBondContact NE-OE2 3.19Å; R332-E350 VanDerWaalsContact NE-OE2 3.16Å; R332-E350 PolarHBondContact NH2-O 3.34Å; R332-E350 IonicContact NH2-OE2 2.7Å; L347-E350 HydrophobicContact CB-CG 4.3Å; L347-E350 PolarHBondContact O-N 3.41Å; T348-E350 PolarHBondContact O-N 2.93Å
351G96.7Very high96.7Very high15 Ų1558.6 Ų58.616%0.15529%0.292CS..  trans69.6-175.5-174.400000113.6R332 T348 D349 Y377R332-G351 PolarHBondContact NH1-O 3.25Å; R332-G351 PolarHBondContact NH2-O 2.74Å; T348-G351 PolarHBondContact O-N 2.96Å; T348-G351 VanDerWaalsContact O-N 3.1Å; D349-G351 PolarHBondContact O-N 3.41Å; G351-Y377 WeakPolarHBondContact O-CD1 3.04Å; G351-Y377 WeakPolarHBondContact O-CE1 3.23Å
352P97.4Very high96.6Very high39 Ų3952.2 Ų52.225%0.25326%0.259SS..SBendtrans-67.3157.6175.630-35000111.4K354 G374 F376 Y377P352-K354 PolarHBondContact O-N 2.54Å; P352-G374 WeakPolarHBondContact CB-O 3.34Å; P352-G374 WeakPolarHBondContact CG-O 3.39Å; P352-F376 CarbonylContact C-O 3.54Å; P352-F376 WeakPolarHBondContact CA-O 3.46Å; P352-Y377 HydrophobicContact CB-CD2 4.25Å; P352-Y377 HydrophobicContact CB-CE2 4.01Å
353I97.7Very high96.3Very high0 Ų048.9 Ų48.90%025%0.247CC..  trans-61.8122.5-179.8-62.2169.9000109.7A330 R332 T355 V357 G374 F376 P379A330-I353 HydrophobicContact CB-CG2 3.89Å; R332-I353 HydrophobicContact CB-CD1 4.26Å; R332-I353 HydrophobicContact CG-CD1 3.7Å; R332-I353 HydrophobicContact CG-CG1 3.55Å; I353-T355 VanDerWaalsContact C-N 3.29Å; I353-T355 PolarHBondContact O-N 3.48Å; I353-V357 HydrophobicContact CB-CG1 3.95Å; I353-V357 HydrophobicContact CD1-CG1 3.8Å; I353-V357 HydrophobicContact CG1-CG1 4.48Å; I353-V357 HydrophobicContact CG2-CG1 3.57Å; I353-G374 WeakPolarHBondContact O-CA 3.32Å; I353-G374 PolarHBondContact O-N 2.84Å; I353-F376 WeakPolarHBondContact CG1-O 3.38Å; I353-F376 PolarHBondContact N-O 2.83Å; I353-P379 HydrophobicContact CD1-CG 4.2Å
354K97.1Very high96Very high153 Ų15352.9 Ų52.967%0.66526%0.264SS*.SBendtrans-89.312.2-174.8-59-179.7-176.4172.80114.1P352 E373P352-K354 PolarHBondContact O-N 2.54Å; K354-E373 VanDerWaalsContact O-CD 3.28Å; K354-E373 WeakPolarHBondContact O-CG 3.44Å; K354-E373 VanDerWaalsContact O-OE1 3.14Å
355T96.8Very high95.9Very high57 Ų5747.6 Ų47.635%0.3524%0.244SC..SBendtrans-123.9156.5175.452.10000109.1A330 I353 V357A330-T355 WeakPolarHBondContact CB-OG1 3.37Å; I353-T355 VanDerWaalsContact C-N 3.29Å; I353-T355 PolarHBondContact O-N 3.48Å; T355-V357 PolarHBondContact O-N 2.83Å
356P96.9Very high95.9Very high36 Ų3650 Ų5023%0.23426%0.26CS..  trans-56.7132175.5-24.633.7000111.4H328 Q370 W371H328-P356 PolarHBondContact CE1-O 2.83Å; H328-P356 PolarHBondContact NE2-O 2.89Å; P356-Q370 HydrophobicContact CB-CB 3.69Å; P356-Q370 HydrophobicContact CG-CB 4.15Å; P356-W371 WeakPolarHBondContact CA-O 3.25Å
357V98Very high95.8Very high0 Ų046.6 Ų46.60%025%0.251CS..  trans-109.7-12.7-179-68.40000113.1F327 H328 A330 I353 T355 W371 F376 P379F327-V357 WeakPolarHBondContact CA-O 3.45Å; F327-V357 HydrophobicContact CD2-CB 4.36Å; F327-V357 HydrophobicContact CD2-CG2 4.31Å; F327-V357 WeakPolarHBondContact CD2-O 3.47Å; F327-V357 HydrophobicContact CE2-CB 4.16Å; F327-V357 HydrophobicContact CE2-CG2 3.74Å; H328-V357 PolarHBondContact CD2-O 3.35Å; H328-V357 PolarHBondContact N-O 3.35Å; H328-V357 VanDerWaalsContact O-CB 3.28Å; H328-V357 WeakPolarHBondContact O-CB 3.41Å; A330-V357 HydrophobicContact CB-CG1 4.38Å; I353-V357 HydrophobicContact CB-CG1 3.95Å; I353-V357 HydrophobicContact CD1-CG1 3.8Å; I353-V357 HydrophobicContact CG1-CG1 4.48Å; I353-V357 HydrophobicContact CG2-CG1 3.57Å; T355-V357 PolarHBondContact O-N 2.83Å; V357-W371 PolarHBondContact N-O 3.03Å; V357-F376 HydrophobicContact CG2-CD2 3.49Å; V357-F376 VanDerWaalsContact CG2-CD2 3.49Å; V357-F376 HydrophobicContact CG2-CE2 4.12Å; V357-F376 HydrophobicContact CG2-CG 4.41Å; V357-P379 HydrophobicContact CB-CG 4.26Å; V357-P379 HydrophobicContact CG1-CG 4.31Å
358V98.1Very high95.9Very high0 Ų047 Ų470%026%0.256CS..EExtended strand (participates in β ladder)trans-109.8124.1172.3-177.40000109V325 V326 F327 Q370 W371 I382 W405V325-V358 HydrophobicContact CG1-CG1 3.51Å; V326-V358 CarbonylContact O-C 3.46Å; V326-V358 WeakPolarHBondContact O-CA 3.4Å; F327-V358 HydrophobicContact CD2-CG2 3.75Å; F327-V358 HydrophobicContact CE2-CG2 4.02Å; V358-Q370 CarbonylContact O-C 3.58Å; V358-Q370 VanDerWaalsContact O-CA 3.25Å; V358-Q370 WeakPolarHBondContact O-CA 3.38Å; V358-W371 HydrophobicContact CB-CB 4.39Å; V358-W371 HydrophobicContact CB-CE3 4.08Å; V358-W371 HydrophobicContact CG2-CE3 3.72Å; V358-W371 HydrophobicContact CG2-CZ3 4.13Å; V358-W371 PolarHBondContact N-O 3.12Å; V358-W371 PolarHBondContact O-N 3.34Å; V358-I382 HydrophobicContact CG1-CD1 4.33Å; V358-I382 HydrophobicContact CG2-CD1 4.37Å; V358-W405 HydrophobicContact CB-CH2 4.48Å; V358-W405 HydrophobicContact CG1-CH2 3.55Å; V358-W405 HydrophobicContact CG1-CZ2 4.28Å; V358-W405 HydrophobicContact CG1-CZ3 4.28Å
359A97.4Very high96Very high0 Ų045.5 Ų45.50%025%0.248CC..EExtended strand (participates in β ladder)trans-116.2132.5173.900000110L310 V326 M367L310-A359 HydrophobicContact CD2-CB 3.87Å; V326-A359 HydrophobicContact CB-CB 4.41Å; V326-A359 PolarHBondContact N-O 2.99Å; V326-A359 PolarHBondContact O-N 3.32Å; A359-M367 HydrophobicContact CB-CE 3.89Å; A359-M367 HydrophobicContact CB-SD 4.03Å
360V97.6Very high96.1Very high4 Ų442.7 Ų42.72%0.02423%0.229CC..EExtended strand (participates in β ladder)trans-106121.1175.1-173.40000108.2N323 L324 V368 S369 W405N323-V360 HydrophobicContact CB-CG1 3.53Å; L324-V360 WeakPolarHBondContact O-CA 3.43Å; V360-V368 HydrophobicContact CB-CB 4.2Å; V360-V368 HydrophobicContact CG1-CB 3.99Å; V360-V368 HydrophobicContact CG1-CG1 4.33Å; V360-V368 WeakPolarHBondContact O-CB 3.43Å; V360-V368 PolarHBondContact O-N 3.29Å; V360-S369 WeakPolarHBondContact CG2-OG 3.37Å; V360-S369 PolarHBondContact N-O 3.3Å; V360-S369 PolarHBondContact O-N 2.98Å; V360-W405 HydrophobicContact CG2-CH2 4.01Å; V360-W405 HydrophobicContact CG2-CZ2 3.57Å
361I97.3Very high96.3Very high0 Ų039 Ų390%021%0.211CC..EExtended strand (participates in β ladder)trans-123.7128.2-173.3-60.6169.3000108.4W303 L304 I308 N323 L324 V326 T366 L606W303-I361 HydrophobicContact CH2-CG2 3.94Å; W303-I361 HydrophobicContact CZ3-CG2 4.01Å; L304-I361 HydrophobicContact CD2-CD1 4.05Å; L304-I361 HydrophobicContact CD2-CG2 3.71Å; I308-I361 HydrophobicContact CD1-CG1 4.47Å; I308-I361 HydrophobicContact CG2-CD1 4.39Å; N323-I361 CarbonylContact C-O 3.55Å; N323-I361 WeakPolarHBondContact CA-O 3.42Å; N323-I361 WeakPolarHBondContact CB-O 3.29Å; L324-I361 PolarHBondContact N-O 3.41Å; L324-I361 PolarHBondContact O-N 2.88Å; V326-I361 HydrophobicContact CG2-CD1 3.99Å; I361-T366 WeakPolarHBondContact CA-O 3.06Å; I361-L606 HydrophobicContact CD1-CD2 4.2Å
362S95.3Very high96.3Very high9 Ų938.4 Ų38.46%0.06321%0.205CC..  trans-66.1162.2177.274.10000111.4W303 Q364 G365 T366W303-S362 WeakPolarHBondContact CZ3-O 3.12Å; S362-Q364 PolarHBondContact O-N 2.79Å; S362-Q364 VanDerWaalsContact O-N 3.07Å; S362-Q364 PolarHBondContact OG-N 3.41Å; S362-G365 PolarHBondContact O-N 2.9Å; S362-G365 PolarHBondContact OG-N 3.42Å; S362-T366 WeakPolarHBondContact CB-OG1 3.21Å; S362-T366 PolarHBondContact N-O 3.47Å; S362-T366 PolarHBondContact OG-N 3.39Å; S362-T366 VanDerWaalsContact OG-N 3.09Å; S362-T366 PolarHBondContact OG-OG1 2.92Å
363S89.4Confident96.2Very high33 Ų3342 Ų4223%0.23122%0.219CC..THydrogen-bonded Turntrans-58.4-21.7173.765.10000114G365 K608S363-G365 VanDerWaalsContact C-N 3.35Å; S363-K608 PolarHBondContact O-NZ 2.86Å
364Q91.3Very high96.2Very high133 Ų13343.7 Ų43.762%0.62124%0.236SC*.THydrogen-bonded Turntrans-86.5-2.8175.4-65.771.226.200113.1S362S362-Q364 PolarHBondContact O-N 2.79Å; S362-Q364 VanDerWaalsContact O-N 3.07Å; S362-Q364 PolarHBondContact OG-N 3.41Å
365G95.1Very high96.2Very high0 Ų038.4 Ų38.40%022%0.215CC..SBendtrans86.914.1176.600000115.5W303 T305 S362 S363W303-G365 WeakPolarHBondContact O-CA 3.34Å; T305-G365 PolarHBondContact N-O 2.7Å; T305-G365 PolarHBondContact OG1-O 2.89Å; S362-G365 PolarHBondContact O-N 2.9Å; S362-G365 PolarHBondContact OG-N 3.42Å; S363-G365 VanDerWaalsContact C-N 3.35Å
366T96.6Very high96.2Very high63 Ų6335.7 Ų35.739%0.38720%0.198SC..  trans-87.5137.2175.760.50000110.8T305 I361 S362 V368T305-T366 HydrophobicContact CG2-CG2 4.49Å; T305-T366 WeakPolarHBondContact OG1-CA 3.45Å; T305-T366 VanDerWaalsContact OG1-CG2 3.24Å; T305-T366 WeakPolarHBondContact OG1-CG2 3.46Å; I361-T366 WeakPolarHBondContact CA-O 3.06Å; S362-T366 WeakPolarHBondContact CB-OG1 3.21Å; S362-T366 PolarHBondContact N-O 3.47Å; S362-T366 PolarHBondContact OG-N 3.39Å; S362-T366 VanDerWaalsContact OG-N 3.09Å; S362-T366 PolarHBondContact OG-OG1 2.92Å; T366-V368 PolarHBondContact O-N 2.93Å
367M96.9Very high96.3Very high60 Ų6036.3 Ų36.330%0.29620%0.196SC..EExtended strand (participates in β ladder)trans-63.9119.4169.6-176.866.87200109.7I308 A359 Q370I308-M367 HydrophobicContact CB-CE 4.36Å; I308-M367 HydrophobicContact CD1-CB 4.13Å; I308-M367 HydrophobicContact CD1-CE 4.36Å; I308-M367 HydrophobicContact CG1-CB 4.29Å; I308-M367 HydrophobicContact CG1-CE 4.09Å; I308-M367 HydrophobicContact CG2-CE 3.57Å; A359-M367 HydrophobicContact CB-CE 3.89Å; A359-M367 HydrophobicContact CB-SD 4.03Å; M367-Q370 HydrophobicContact CE-CG 4.03Å; M367-Q370 HydrophobicContact CG-CG 4.27Å; M367-Q370 HydrophobicContact SD-CG 3.58Å; M367-Q370 VanDerWaalsContact SD-CG 3.58Å
368V96.1Very high96.3Very high73 Ų7336.3 Ų36.344%0.44220%0.196SC..EExtended strand (participates in β ladder)trans-90.3-46.4177.4177.80000110.3V360 T366V360-V368 HydrophobicContact CB-CB 4.2Å; V360-V368 HydrophobicContact CG1-CB 3.99Å; V360-V368 HydrophobicContact CG1-CG1 4.33Å; V360-V368 WeakPolarHBondContact O-CB 3.43Å; V360-V368 PolarHBondContact O-N 3.29Å; T366-V368 PolarHBondContact O-N 2.93Å
369S95.7Very high96.3Very high26 Ų2636.3 Ų36.318%0.18220%0.196CC..EExtended strand (participates in β ladder)trans-166.6166178.663.30000112.1V360 K408V360-S369 WeakPolarHBondContact CG2-OG 3.37Å; V360-S369 PolarHBondContact N-O 3.3Å; V360-S369 PolarHBondContact O-N 2.98Å; S369-K408 VanDerWaalsContact CB-NZ 3.32Å; S369-K408 PolarHBondContact OG-NZ 3.35Å
370Q96.4Very high96.3Very high99 Ų9936.5 Ų36.546%0.46320%0.197SC..EExtended strand (participates in β ladder)trans-131.2153.3174.5-60.3-178.2-8300110.9P356 V358 M367P356-Q370 HydrophobicContact CB-CB 3.69Å; P356-Q370 HydrophobicContact CG-CB 4.15Å; V358-Q370 CarbonylContact O-C 3.58Å; V358-Q370 VanDerWaalsContact O-CA 3.25Å; V358-Q370 WeakPolarHBondContact O-CA 3.38Å; M367-Q370 HydrophobicContact CE-CG 4.03Å; M367-Q370 HydrophobicContact CG-CG 4.27Å; M367-Q370 HydrophobicContact SD-CG 3.58Å; M367-Q370 VanDerWaalsContact SD-CG 3.58Å
371W97.6Very high96.4Very high19 Ų1936.7 Ų36.77%0.07220%0.2CC..EExtended strand (participates in β ladder)trans-155.6169.9-176.8-178.678000112.3P356 V357 V358 L375 F376 L390 F403 W405 K408 T409 N410P356-W371 WeakPolarHBondContact CA-O 3.25Å; V357-W371 PolarHBondContact N-O 3.03Å; V358-W371 HydrophobicContact CB-CB 4.39Å; V358-W371 HydrophobicContact CB-CE3 4.08Å; V358-W371 HydrophobicContact CG2-CE3 3.72Å; V358-W371 HydrophobicContact CG2-CZ3 4.13Å; V358-W371 PolarHBondContact N-O 3.12Å; V358-W371 PolarHBondContact O-N 3.34Å; W371-L375 HydrophobicContact CH2-CD1 3.44Å; W371-L375 VanDerWaalsContact CH2-CD1 3.44Å; W371-L375 HydrophobicContact CZ2-CD1 3.26Å; W371-L375 HydrophobicContact CZ3-CD1 4.24Å; W371-F376 HydrophobicContact CH2-CE2 4.07Å; W371-F376 HydrophobicContact CH2-CZ 4.06Å; W371-F376 AromaticContact CZ3-CE2 3.74Å; W371-F376 HydrophobicContact CZ3-CE2 3.74Å; W371-F376 AromaticContact CZ3-CZ 3.98Å; W371-F376 HydrophobicContact CZ3-CZ 3.98Å; W371-L390 HydrophobicContact CE3-CD2 4.14Å; W371-L390 HydrophobicContact CH2-CD2 4.42Å; W371-L390 HydrophobicContact CZ3-CD2 3.7Å; W371-F403 HydrophobicContact CH2-CB 4.34Å; W371-F403 AromaticContact CH2-CD1 3.88Å; W371-F403 HydrophobicContact CH2-CD1 3.88Å; W371-F403 AromaticContact CH2-CD2 3.72Å; W371-F403 HydrophobicContact CH2-CD2 3.72Å; W371-F403 HydrophobicContact CH2-CE1 4.04Å; W371-F403 AromaticContact CH2-CE2 3.9Å; W371-F403 HydrophobicContact CH2-CE2 3.9Å; W371-F403 AromaticContact CH2-CG 3.72Å; W371-F403 HydrophobicContact CH2-CG 3.72Å; W371-F403 HydrophobicContact CH2-CZ 4.06Å; W371-F403 AromaticContact CZ2-CD1 3.98Å; W371-F403 HydrophobicContact CZ2-CD1 3.98Å; W371-F403 HydrophobicContact CZ2-CE1 4.3Å; W371-F403 HydrophobicContact CZ2-CG 4.12Å; W371-F403 HydrophobicContact CZ3-CD2 4.49Å; W371-W405 HydrophobicContact CB-CH2 4.42Å; W371-W405 HydrophobicContact CB-CZ3 4.29Å; W371-W405 HydrophobicContact CD2-CZ3 4.02Å; W371-W405 AromaticContact CE3-CZ3 3.9Å; W371-W405 HydrophobicContact CE3-CZ3 3.9Å; W371-W405 HydrophobicContact CG-CZ3 4.2Å; W371-K408 HydrophobicContact CG-CB 4.49Å; W371-K408 PolarHBondContact NE1-O 3.2Å; W371-T409 WeakPolarHBondContact CZ2-O 3.14Å; W371-N410 PolarHBondContact NE1-OD1 3.45Å
372G97.1Very high96.4Very high3 Ų337.3 Ų37.33%0.03120%0.203CC..  trans97.36.8165.900000115.7G374 L375G372-G374 PolarHBondContact O-N 3.29Å; G372-L375 PolarHBondContact O-N 2.91Å
373E96.2Very high96.6Very high114 Ų11438.6 Ų38.653%0.53321%0.208SC..THydrogen-bonded Turntrans-57.8131.9175.7177.7176.1169.100111.6K354 L375K354-E373 VanDerWaalsContact O-CD 3.28Å; K354-E373 WeakPolarHBondContact O-CG 3.44Å; K354-E373 VanDerWaalsContact O-OE1 3.14Å; E373-L375 VanDerWaalsContact C-N 3.25Å; E373-L375 PolarHBondContact O-N 3.16Å
374G96.9Very high97Very high36 Ų3637.4 Ų37.437%0.37120%0.199SC..THydrogen-bonded Turntrans74.76.8175.400000115.1P352 I353 G372P352-G374 WeakPolarHBondContact CB-O 3.34Å; P352-G374 WeakPolarHBondContact CG-O 3.39Å; I353-G374 WeakPolarHBondContact O-CA 3.32Å; I353-G374 PolarHBondContact O-N 2.84Å; G372-G374 PolarHBondContact O-N 3.29Å
375L97.3Very high97.3Very high41 Ų4131.3 Ų31.322%0.21517%0.171CC..THydrogen-bonded Turntrans-101.1-29.1-174.4-59.2-174.6000114.7W371 G372 E373 F403 N410W371-L375 HydrophobicContact CH2-CD1 3.44Å; W371-L375 VanDerWaalsContact CH2-CD1 3.44Å; W371-L375 HydrophobicContact CZ2-CD1 3.26Å; W371-L375 HydrophobicContact CZ3-CD1 4.24Å; G372-L375 PolarHBondContact O-N 2.91Å; E373-L375 VanDerWaalsContact C-N 3.25Å; E373-L375 PolarHBondContact O-N 3.16Å; L375-F403 HydrophobicContact CD1-CE1 4.36Å; L375-N410 HydrophobicContact CD1-CB 4.35Å; L375-N410 HydrophobicContact CD2-CB 4.04Å
376F97.9Very high97.3Very high1 Ų138 Ų380%0.00420%0.2CC..  trans-126.8151-167.3-55.6-74.9000111.7F327 P352 I353 V357 W371 P379 V392 D394 F401 F403F327-F376 HydrophobicContact CE2-CD2 4.13Å; F327-F376 HydrophobicContact CE2-CE2 4.3Å; F327-F376 HydrophobicContact CE2-CG 4.39Å; F327-F376 HydrophobicContact CZ-CD1 4.2Å; F327-F376 HydrophobicContact CZ-CD2 4.26Å; F327-F376 HydrophobicContact CZ-CE1 4.4Å; F327-F376 HydrophobicContact CZ-CE2 4.42Å; F327-F376 HydrophobicContact CZ-CG 4.12Å; F327-F376 HydrophobicContact CZ-CZ 4.49Å; P352-F376 CarbonylContact C-O 3.54Å; P352-F376 WeakPolarHBondContact CA-O 3.46Å; I353-F376 WeakPolarHBondContact CG1-O 3.38Å; I353-F376 PolarHBondContact N-O 2.83Å; V357-F376 HydrophobicContact CG2-CD2 3.49Å; V357-F376 VanDerWaalsContact CG2-CD2 3.49Å; V357-F376 HydrophobicContact CG2-CE2 4.12Å; V357-F376 HydrophobicContact CG2-CG 4.41Å; W371-F376 HydrophobicContact CH2-CE2 4.07Å; W371-F376 HydrophobicContact CH2-CZ 4.06Å; W371-F376 AromaticContact CZ3-CE2 3.74Å; W371-F376 HydrophobicContact CZ3-CE2 3.74Å; W371-F376 AromaticContact CZ3-CZ 3.98Å; W371-F376 HydrophobicContact CZ3-CZ 3.98Å; F376-P379 HydrophobicContact CB-CG 4.12Å; F376-V392 HydrophobicContact CE1-CG2 3.52Å; F376-V392 HydrophobicContact CZ-CG2 3.68Å; F376-D394 WeakPolarHBondContact CA-OD2 3.19Å; F376-D394 WeakPolarHBondContact CB-OD2 3.43Å; F376-D394 HydrophobicContact CD1-CB 4.41Å; F376-F401 HydrophobicContact CE1-CD2 4.12Å; F376-F403 HydrophobicContact CE1-CE2 4.14Å; F376-F403 HydrophobicContact CE1-CZ 4.32Å; F376-F403 AromaticContact CZ-CE2 3.71Å; F376-F403 HydrophobicContact CZ-CE2 3.71Å; F376-F403 AromaticContact CZ-CZ 3.95Å; F376-F403 HydrophobicContact CZ-CZ 3.95Å
377Y98.1Very high97.2Very high49 Ų4940.8 Ų40.819%0.19221%0.213CC..SBendtrans-103.1-44.1176.9-81.3-99.8000111.8Y345 G351 P352 D394 M397 M420Y345-Y377 HydrophobicContact CD1-CD1 4.33Å; Y345-Y377 AromaticContact CE1-CD1 3.81Å; Y345-Y377 HydrophobicContact CE1-CD1 3.81Å; G351-Y377 WeakPolarHBondContact O-CD1 3.04Å; G351-Y377 WeakPolarHBondContact O-CE1 3.23Å; P352-Y377 HydrophobicContact CB-CD2 4.25Å; P352-Y377 HydrophobicContact CB-CE2 4.01Å; Y377-D394 PolarHBondContact N-OD2 2.83Å; Y377-M397 HydrophobicContact CD2-CG 3.95Å; Y377-M397 HydrophobicContact CD2-SD 4.02Å; Y377-M420 HydrophobicContact CD1-CE 4.4Å; Y377-M420 HydrophobicContact CE1-CE 4.41Å
378L97.9Very high97.2Very high0 Ų040.7 Ų40.70%021%0.213CC..SBendtrans-149.987.2178.2-165.260.1000111.6R329 R332 W334 T338 F339 Y345 D394 V395 A396R329-L378 HydrophobicContact CG-CD1 4.16Å; R332-L378 HydrophobicContact CB-CD1 4.42Å; W334-L378 HydrophobicContact CB-CD1 4.3Å; W334-L378 HydrophobicContact CB-CD2 4.15Å; W334-L378 HydrophobicContact CD2-CD2 4.25Å; W334-L378 HydrophobicContact CG-CD2 3.98Å; T338-L378 HydrophobicContact CG2-CD2 3.5Å; T338-L378 VanDerWaalsContact CG2-CD2 3.5Å; F339-L378 HydrophobicContact CE2-CD2 3.83Å; F339-L378 HydrophobicContact CZ-CD2 4Å; Y345-L378 HydrophobicContact CE2-CB 4.41Å; Y345-L378 HydrophobicContact CE2-CD2 4.1Å; L378-D394 PolarHBondContact N-OD1 2.83Å; L378-D394 PolarHBondContact N-OD2 3.38Å; L378-V395 HydrophobicContact CB-CG2 3.86Å; L378-V395 HydrophobicContact CD2-CG2 3.58Å; L378-V395 HydrophobicContact CG-CG2 3.56Å; L378-V395 VanDerWaalsContact O-CG2 3.26Å; L378-V395 WeakPolarHBondContact O-CG2 3.37Å; L378-V395 PolarHBondContact O-N 2.79Å; L378-A396 HydrophobicContact CB-CB 3.53Å
379P98.2Very high97.3Very high0 Ų037.9 Ų37.90%020%0.195CC..EExtended strand (participates in β ladder)trans-48.7141.1174.2-36.641000115.8S314 F327 R329 I353 V357 F376S314-P379 VanDerWaalsContact CB-O 3.29Å; S314-P379 WeakPolarHBondContact CB-O 3.48Å; S314-P379 PolarHBondContact OG-O 2.93Å; F327-P379 HydrophobicContact CD1-CB 3.75Å; F327-P379 HydrophobicContact CD2-CB 3.81Å; F327-P379 HydrophobicContact CD2-CG 4.15Å; F327-P379 HydrophobicContact CE1-CB 3.49Å; F327-P379 VanDerWaalsContact CE1-CB 3.49Å; F327-P379 HydrophobicContact CE1-CG 4.26Å; F327-P379 HydrophobicContact CE2-CB 3.55Å; F327-P379 HydrophobicContact CE2-CG 3.57Å; F327-P379 HydrophobicContact CG-CB 3.92Å; F327-P379 HydrophobicContact CZ-CB 3.39Å; F327-P379 HydrophobicContact CZ-CG 3.63Å; R329-P379 HydrophobicContact CG-CB 4.16Å; R329-P379 HydrophobicContact CG-CG 4.49Å; R329-P379 PolarHBondContact NE-O 3.35Å; R329-P379 PolarHBondContact NH2-O 2.01Å; R329-P379 VanDerWaalsContact NH2-O 3.12Å; I353-P379 HydrophobicContact CD1-CG 4.2Å; V357-P379 HydrophobicContact CB-CG 4.26Å; V357-P379 HydrophobicContact CG1-CG 4.31Å; F376-P379 HydrophobicContact CB-CG 4.12Å
380H98.1Very high97.4Very high3 Ų336.6 Ų36.61%0.01419%0.186CC..EExtended strand (participates in β ladder)trans-133.3-95.8167.7-161.4-80.7000113.6S314 G315 R329 W334 T393 V395 A433 Y449 H487 H585S314-H380 CarbonylContact C-O 3.55Å; S314-H380 WeakPolarHBondContact CB-O 3.28Å; S314-H380 WeakPolarHBondContact OG-CA 2.99Å; S314-H380 PolarHBondContact OG-O 3.34Å; G315-H380 PolarHBondContact N-O 2.85Å; R329-H380 PolarHBondContact NH2-CD2 3.27Å; W334-H380 AromaticContact CZ3-CD2 3.64Å; H380-T393 WeakPolarHBondContact CB-OG1 3.21Å; H380-T393 PolarHBondContact N-O 3.12Å; H380-V395 HydrophobicContact CB-CG1 3.66Å; H380-A433 WeakPolarHBondContact ND1-CA 3.29Å; H380-A433 PolarHBondContact ND1-O 3.44Å; H380-Y449 AromaticContact CD2-CE2 3.91Å; H380-Y449 AromaticContact CE1-CE2 3.88Å; H380-Y449 AromaticContact NE2-CE2 3.48Å; H380-Y449 WeakPolarHBondContact NE2-CE2 3.39Å; H380-Y449 AromaticContact NE2-CZ 3.68Å; H380-Y449 PolarHBondContact NE2-OH 3.49Å; H380-H487 AromaticContact CE1-CE1 3.84Å; H380-H487 AromaticContact CE1-NE2 3.83Å; H380-H487 AromaticContact NE2-NE2 3.82Å; H380-H585 AromaticContact CE1-CE1 3.82Å; H380-H585 AromaticContact NE2-CE1 3.55Å; H380-H585 AromaticContact NE2-NE2 3.53Å
381G98.2Very high97.6Very high8 Ų831.9 Ų31.98%0.08216%0.164CC..EExtended strand (participates in β ladder)trans-81.5152.9-175.700000113F327 V392 T393 A433F327-G381 WeakPolarHBondContact CD1-O 3.16Å; G381-V392 VanDerWaalsContact O-CA 3.29Å; G381-V392 WeakPolarHBondContact O-CA 3.35Å; G381-T393 PolarHBondContact N-OG1 3.24Å; G381-T393 PolarHBondContact O-N 3.44Å; G381-A433 WeakPolarHBondContact CA-O 3.47Å; G381-A433 PolarHBondContact N-O 2.82Å
382I98.7Very high97.6Very high14 Ų1431 Ų317%0.07216%0.16CC..EExtended strand (participates in β ladder)trans-146.4138.9179.3-171.2162.5000110.7G315 T317 V325 F327 V358 L390 W391 V392G315-I382 VanDerWaalsContact C-CG2 3.42Å; T317-I382 HydrophobicContact CG2-CG1 4.12Å; T317-I382 HydrophobicContact CG2-CG2 4.16Å; V325-I382 HydrophobicContact CG1-CD1 3.68Å; F327-I382 HydrophobicContact CB-CB 3.88Å; F327-I382 HydrophobicContact CB-CD1 3.69Å; F327-I382 HydrophobicContact CB-CG1 4.39Å; F327-I382 HydrophobicContact CB-CG2 3.89Å; F327-I382 HydrophobicContact CD1-CB 4.05Å; F327-I382 HydrophobicContact CG-CB 4.27Å; F327-I382 HydrophobicContact CG-CD1 4.08Å; V358-I382 HydrophobicContact CG1-CD1 4.33Å; V358-I382 HydrophobicContact CG2-CD1 4.37Å; I382-L390 HydrophobicContact CD1-CD1 3.84Å; I382-L390 HydrophobicContact CG1-CD1 3.66Å; I382-W391 CarbonylContact C-O 3.48Å; I382-W391 WeakPolarHBondContact CA-O 3.08Å; I382-V392 HydrophobicContact CB-CG1 4.23Å; I382-V392 HydrophobicContact CD1-CG1 4.18Å; I382-V392 HydrophobicContact CG1-CG1 3.85Å
383F98.5Very high97.7Very high35 Ų3530.9 Ų30.915%0.15416%0.159CC..EExtended strand (participates in β ladder)trans-151.3133.1178.5-176.7-94.3000110.5D385 W391 V435 A436 V437F383-D385 HydrophobicContact CD1-CB 4.33Å; F383-D385 HydrophobicContact CE1-CB 3.83Å; F383-W391 HydrophobicContact CB-CB 4.41Å; F383-W391 PolarHBondContact N-O 3.41Å; F383-W391 PolarHBondContact O-N 3.09Å; F383-V435 HydrophobicContact CB-CG1 4.03Å; F383-V435 VanDerWaalsContact CB-O 3.28Å; F383-V435 WeakPolarHBondContact CB-O 3Å; F383-A436 HydrophobicContact CD2-CB 4.5Å; F383-A436 HydrophobicContact CE2-CB 4.36Å; F383-V437 HydrophobicContact CD1-CB 4.35Å; F383-V437 HydrophobicContact CD1-CG2 4.08Å; F383-V437 HydrophobicContact CE1-CB 3.81Å; F383-V437 HydrophobicContact CE1-CG2 4.07Å
384V98.1Very high97.8Very high8 Ų825.4 Ų25.45%0.04813%0.134CC..EExtended strand (participates in β ladder)trans-104.6124.3170-179.70000107.7T317 D319 V325 L390T317-V384 HydrophobicContact CG2-CB 4.49Å; T317-V384 HydrophobicContact CG2-CG2 3.96Å; D319-V384 HydrophobicContact CB-CG1 4.27Å; D319-V384 HydrophobicContact CB-CG2 4.4Å; V325-V384 HydrophobicContact CG2-CG2 4.22Å; V384-L390 HydrophobicContact CG2-CD1 3.68Å
385D97.3Very high97.9Very high6 Ų623.7 Ų23.73%0.03212%0.116CC..  trans-86170.717774.124.3000112.8N320 F383 N387 N388 R389 W391 V437 Y459N320-D385 PolarHBondContact ND2-O 2.92Å; F383-D385 HydrophobicContact CD1-CB 4.33Å; F383-D385 HydrophobicContact CE1-CB 3.83Å; D385-N387 PolarHBondContact O-N 3.45Å; D385-N387 VanDerWaalsContact O-N 3.08Å; D385-N387 WeakPolarHBondContact OD1-CA 3.33Å; D385-N387 WeakPolarHBondContact OD1-CB 3.25Å; D385-N387 PolarHBondContact OD1-N 2.88Å; D385-N388 PolarHBondContact O-N 3.27Å; D385-N388 VanDerWaalsContact O-N 3.13Å; D385-N388 PolarHBondContact OD1-N 3.3Å; D385-R389 PolarHBondContact N-O 3.05Å; D385-R389 WeakPolarHBondContact OD1-CB 3.35Å; D385-R389 PolarHBondContact OD1-N 2.68Å; D385-R389 VanDerWaalsContact OD2-CB 3.26Å; D385-R389 WeakPolarHBondContact OD2-CB 3.45Å; D385-W391 PolarHBondContact OD2-NE1 3.11Å; D385-V437 HydrophobicContact CB-CB 4.02Å; D385-V437 HydrophobicContact CB-CG1 4.37Å; D385-V437 HydrophobicContact CB-CG2 4.4Å; D385-Y459 WeakPolarHBondContact OD2-CE2 3.31Å; D385-Y459 PolarHBondContact OD2-OH 2.81Å
386K94.6Very high97.9Very high139 Ų13921.8 Ų21.860%0.60411%0.106SC*.THydrogen-bonded Turntrans-63.7-13.5-178.9-65-167.7177.1-172.80114.1
387N96.3Very high97.9Very high123 Ų12322.9 Ų22.966%0.65811%0.111SC*.THydrogen-bonded Turntrans-99.414.1179.1-64.4-29.9000112.4D385 R389D385-N387 PolarHBondContact O-N 3.45Å; D385-N387 VanDerWaalsContact O-N 3.08Å; D385-N387 WeakPolarHBondContact OD1-CA 3.33Å; D385-N387 WeakPolarHBondContact OD1-CB 3.25Å; D385-N387 PolarHBondContact OD1-N 2.88Å; N387-R389 VanDerWaalsContact C-N 3.33Å; N387-R389 PolarHBondContact O-N 2.93Å
388N96.7Very high97.9Very high58 Ų5820.6 Ų20.631%0.3110%0.102SC..SBendtrans57.143.1-174.5-67.9-43.7000112.8N320 D385 W405 A406N320-N388 PolarHBondContact ND2-OD1 3.21Å; D385-N388 PolarHBondContact O-N 3.27Å; D385-N388 VanDerWaalsContact O-N 3.13Å; D385-N388 PolarHBondContact OD1-N 3.3Å; N388-W405 WeakPolarHBondContact O-CA 3.34Å; N388-W405 WeakPolarHBondContact O-CB 3.37Å; N388-W405 PolarHBondContact O-N 2.84Å; N388-A406 HydrophobicContact CB-CB 4.25Å
389R97.8Very high98Very high13 Ų1321.2 Ų21.25%0.04911%0.105CC..EExtended strand (participates in β ladder)trans-104.8129.5165.2-164.8176.7-179.7175.9-2.4109.6D385 N387 W391 S402 F403 L413 V414 Y459D385-R389 PolarHBondContact N-O 3.05Å; D385-R389 WeakPolarHBondContact OD1-CB 3.35Å; D385-R389 PolarHBondContact OD1-N 2.68Å; D385-R389 VanDerWaalsContact OD2-CB 3.26Å; D385-R389 WeakPolarHBondContact OD2-CB 3.45Å; N387-R389 VanDerWaalsContact C-N 3.33Å; N387-R389 PolarHBondContact O-N 2.93Å; R389-W391 VanDerWaalsContact CZ-CZ2 3.47Å; R389-S402 PolarHBondContact NE-OG 2.83Å; R389-S402 PolarHBondContact NH2-OG 3.22Å; R389-F403 WeakPolarHBondContact CA-O 3.37Å; R389-F403 VanDerWaalsContact CG-O 3.28Å; R389-F403 WeakPolarHBondContact CG-O 3.45Å; R389-L413 HydrophobicContact CG-CD1 4.17Å; R389-V414 VanDerWaalsContact NH2-CB 3.29Å; R389-Y459 WeakPolarHBondContact CB-OH 3.46Å; R389-Y459 WeakPolarHBondContact CD-OH 3.42Å; R389-Y459 PolarHBondContact NH1-O 2.85Å
390L98.5Very high98Very high0 Ų021.2 Ų21.20%011%0.105CC..EExtended strand (participates in β ladder)trans-86.5127.7174.2-178.170.6000108.3W371 I382 V384 V392 S402 F403 W405W371-L390 HydrophobicContact CE3-CD2 4.14Å; W371-L390 HydrophobicContact CH2-CD2 4.42Å; W371-L390 HydrophobicContact CZ3-CD2 3.7Å; I382-L390 HydrophobicContact CD1-CD1 3.84Å; I382-L390 HydrophobicContact CG1-CD1 3.66Å; V384-L390 HydrophobicContact CG2-CD1 3.68Å; L390-V392 HydrophobicContact CD1-CG1 4.39Å; L390-V392 HydrophobicContact CD2-CG1 4.06Å; L390-V392 HydrophobicContact CG-CG1 4.01Å; L390-S402 CarbonylContact O-C 3.58Å; L390-S402 WeakPolarHBondContact O-CA 3.34Å; L390-S402 WeakPolarHBondContact O-CB 3.43Å; L390-F403 PolarHBondContact N-O 2.81Å; L390-F403 PolarHBondContact O-N 2.94Å; L390-W405 HydrophobicContact CB-CB 3.96Å; L390-W405 HydrophobicContact CB-CD2 4.04Å; L390-W405 HydrophobicContact CB-CE3 3.87Å; L390-W405 HydrophobicContact CB-CG 4.09Å; L390-W405 HydrophobicContact CD2-CD2 4.39Å; L390-W405 HydrophobicContact CD2-CE3 3.64Å; L390-W405 HydrophobicContact CD2-CH2 4.45Å; L390-W405 HydrophobicContact CD2-CZ3 3.69Å; L390-W405 HydrophobicContact CG-CE3 4.21Å
391W98.8Very high98Very high0 Ų021.8 Ų21.80%011%0.108CC..EExtended strand (participates in β ladder)trans-114131.6172.7-65.481.1000109.2I382 F383 D385 R389 V400 F401 V414 V435 V437 V443 Y459I382-W391 CarbonylContact C-O 3.48Å; I382-W391 WeakPolarHBondContact CA-O 3.08Å; F383-W391 HydrophobicContact CB-CB 4.41Å; F383-W391 PolarHBondContact N-O 3.41Å; F383-W391 PolarHBondContact O-N 3.09Å; D385-W391 PolarHBondContact OD2-NE1 3.11Å; R389-W391 VanDerWaalsContact CZ-CZ2 3.47Å; W391-V400 HydrophobicContact CE3-CG1 4.4Å; W391-F401 WeakPolarHBondContact CA-O 3.48Å; W391-V414 HydrophobicContact CZ3-CG1 4.35Å; W391-V435 HydrophobicContact CB-CG1 3.73Å; W391-V435 HydrophobicContact CB-CG2 4.03Å; W391-V435 HydrophobicContact CE3-CG2 4.36Å; W391-V435 HydrophobicContact CG-CG2 4.48Å; W391-V437 HydrophobicContact CD2-CG2 4.02Å; W391-V437 HydrophobicContact CG-CG2 3.99Å; W391-V437 HydrophobicContact CZ2-CG2 4.38Å; W391-V443 HydrophobicContact CE3-CG1 4.1Å; W391-V443 HydrophobicContact CH2-CG1 4.3Å; W391-V443 HydrophobicContact CH2-CG2 3.67Å; W391-V443 HydrophobicContact CZ2-CG2 3.84Å; W391-V443 HydrophobicContact CZ3-CG1 3.93Å; W391-V443 HydrophobicContact CZ3-CG2 4.17Å; W391-Y459 AromaticContact CZ2-CD2 3.91Å; W391-Y459 HydrophobicContact CZ2-CD2 3.91Å; W391-Y459 AromaticContact CZ2-CE2 3.8Å; W391-Y459 HydrophobicContact CZ2-CE2 3.8Å
392V98.8Very high98Very high0 Ų021.4 Ų21.40%010%0.104CC..EExtended strand (participates in β ladder)trans-140.7151.6-176.5-70.50000111.4F327 F376 G381 I382 L390 V400 F401 F403F327-V392 HydrophobicContact CD1-CG1 4.27Å; F327-V392 HydrophobicContact CE1-CB 3.81Å; F327-V392 HydrophobicContact CE1-CG1 3.9Å; F327-V392 HydrophobicContact CZ-CB 4.08Å; F327-V392 HydrophobicContact CZ-CG1 4.11Å; F376-V392 HydrophobicContact CE1-CG2 3.52Å; F376-V392 HydrophobicContact CZ-CG2 3.68Å; G381-V392 VanDerWaalsContact O-CA 3.29Å; G381-V392 WeakPolarHBondContact O-CA 3.35Å; I382-V392 HydrophobicContact CB-CG1 4.23Å; I382-V392 HydrophobicContact CD1-CG1 4.18Å; I382-V392 HydrophobicContact CG1-CG1 3.85Å; L390-V392 HydrophobicContact CD1-CG1 4.39Å; L390-V392 HydrophobicContact CD2-CG1 4.06Å; L390-V392 HydrophobicContact CG-CG1 4.01Å; V392-V400 CarbonylContact O-C 3.44Å; V392-V400 WeakPolarHBondContact O-CA 3.47Å; V392-V400 WeakPolarHBondContact O-CG1 3.48Å; V392-F401 HydrophobicContact CG2-CB 3.93Å; V392-F401 PolarHBondContact N-O 2.92Å; V392-F401 PolarHBondContact O-N 3.4Å; V392-F403 HydrophobicContact CG2-CD2 4.37Å; V392-F403 HydrophobicContact CG2-CE2 3.87Å
393T98.8Very high98Very high0 Ų021 Ų210%010%0.101CC..EExtended strand (participates in β ladder)trans-113138.9172.376.10000110.9H380 G381 V400 P432 A433 V435H380-T393 WeakPolarHBondContact CB-OG1 3.21Å; H380-T393 PolarHBondContact N-O 3.12Å; G381-T393 PolarHBondContact N-OG1 3.24Å; G381-T393 PolarHBondContact O-N 3.44Å; T393-V400 HydrophobicContact CG2-CG1 4.31Å; T393-V400 HydrophobicContact CG2-CG2 3.91Å; T393-P432 WeakPolarHBondContact CB-O 3.21Å; T393-P432 HydrophobicContact CG2-CB 4.34Å; T393-P432 PolarHBondContact OG1-O 2.7Å; T393-A433 PolarHBondContact OG1-O 2.93Å; T393-V435 HydrophobicContact CG2-CB 4.37Å; T393-V435 HydrophobicContact CG2-CG1 4.26Å
394D98.5Very high98Very high0 Ų020.9 Ų20.90%010%0.102CC..EExtended strand (participates in β ladder)trans-119.1116.2172.6-171.8-52.1000108.8F376 Y377 L378 A396 M397 H398 Q399 F401F376-D394 WeakPolarHBondContact CA-OD2 3.19Å; F376-D394 WeakPolarHBondContact CB-OD2 3.43Å; F376-D394 HydrophobicContact CD1-CB 4.41Å; Y377-D394 PolarHBondContact N-OD2 2.83Å; L378-D394 PolarHBondContact N-OD1 2.83Å; L378-D394 PolarHBondContact N-OD2 3.38Å; D394-A396 WeakPolarHBondContact OD1-CA 3.43Å; D394-A396 WeakPolarHBondContact OD1-CB 3.48Å; D394-A396 PolarHBondContact OD1-N 3.35Å; D394-M397 HydrophobicContact CB-CB 4.04Å; D394-M397 HydrophobicContact CB-CG 4.18Å; D394-M397 HydrophobicContact CB-SD 4.25Å; D394-M397 PolarHBondContact OD1-N 2.91Å; D394-H398 WeakPolarHBondContact O-CA 3.09Å; D394-H398 PolarHBondContact O-N 3.34Å; D394-Q399 PolarHBondContact N-O 2.7Å; D394-Q399 PolarHBondContact O-N 2.9Å; D394-Q399 VanDerWaalsContact O-N 3.17Å; D394-F401 HydrophobicContact CB-CE2 4.13Å
395V98.3Very high97.8Very high0 Ų021.1 Ų21.10%010%0.102CC..THydrogen-bonded Turntrans-76.8-27.5-174.5-690000112.4W334 F339 L378 H380 H398 K431W334-V395 HydrophobicContact CE3-CG2 4.09Å; W334-V395 HydrophobicContact CH2-CB 4.39Å; W334-V395 HydrophobicContact CH2-CG1 4.22Å; W334-V395 HydrophobicContact CH2-CG2 4.29Å; W334-V395 HydrophobicContact CZ3-CB 4.41Å; W334-V395 HydrophobicContact CZ3-CG1 4.1Å; W334-V395 HydrophobicContact CZ3-CG2 3.97Å; F339-V395 HydrophobicContact CZ-CB 4.32Å; F339-V395 HydrophobicContact CZ-CG2 4.2Å; L378-V395 HydrophobicContact CB-CG2 3.86Å; L378-V395 HydrophobicContact CD2-CG2 3.58Å; L378-V395 HydrophobicContact CG-CG2 3.56Å; L378-V395 VanDerWaalsContact O-CG2 3.26Å; L378-V395 WeakPolarHBondContact O-CG2 3.37Å; L378-V395 PolarHBondContact O-N 2.79Å; H380-V395 HydrophobicContact CB-CG1 3.66Å; V395-H398 PolarHBondContact O-CE1 3.12Å; V395-H398 VanDerWaalsContact O-CE1 3.24Å; V395-H398 PolarHBondContact O-ND1 2.95Å; V395-K431 HydrophobicContact CB-CB 3.92Å; V395-K431 HydrophobicContact CB-CG 4.13Å; V395-K431 HydrophobicContact CG1-CB 3.91Å
396A98Very high97.6Very high0 Ų024.4 Ų24.40%013%0.13CC..THydrogen-bonded Turntrans-73.2-40.4175.600000111Y345 L378 D394 H398Y345-A396 HydrophobicContact CD1-CB 3.92Å; Y345-A396 HydrophobicContact CD2-CB 3.43Å; Y345-A396 VanDerWaalsContact CD2-CB 3.43Å; Y345-A396 HydrophobicContact CE1-CB 4.21Å; Y345-A396 HydrophobicContact CE2-CB 3.76Å; Y345-A396 HydrophobicContact CG-CB 3.51Å; L378-A396 HydrophobicContact CB-CB 3.53Å; D394-A396 WeakPolarHBondContact OD1-CA 3.43Å; D394-A396 WeakPolarHBondContact OD1-CB 3.48Å; D394-A396 PolarHBondContact OD1-N 3.35Å; A396-H398 VanDerWaalsContact C-N 3.29Å
397M98.2Very high97.4Very high25 Ų2525.1 Ų25.112%0.12313%0.134CC..THydrogen-bonded Turntrans-77.8-16.7177-58.9-178.778.500112.7Y377 D394 Q399 F401 A419 M420Y377-M397 HydrophobicContact CD2-CG 3.95Å; Y377-M397 HydrophobicContact CD2-SD 4.02Å; D394-M397 HydrophobicContact CB-CB 4.04Å; D394-M397 HydrophobicContact CB-CG 4.18Å; D394-M397 HydrophobicContact CB-SD 4.25Å; D394-M397 PolarHBondContact OD1-N 2.91Å; M397-Q399 HydrophobicContact CB-CB 4.14Å; M397-Q399 HydrophobicContact CB-CG 4.39Å; M397-Q399 WeakPolarHBondContact O-CG 3.28Å; M397-Q399 PolarHBondContact O-N 3.35Å; M397-F401 HydrophobicContact CE-CE2 4.41Å; M397-F401 HydrophobicContact CE-CZ 3.68Å; M397-F401 HydrophobicContact SD-CE2 3.92Å; M397-F401 HydrophobicContact SD-CZ 3.8Å; M397-A419 HydrophobicContact CE-CB 4.5Å; M397-A419 CarbonylContact O-C 3.55Å; M397-A419 WeakPolarHBondContact O-CA 3.38Å; M397-M420 HydrophobicContact CB-SD 4.36Å; M397-M420 HydrophobicContact CG-SD 4.03Å; M397-M420 PolarHBondContact O-N 2.02Å
398H98.5Very high97.1Very high0 Ų022.9 Ų22.90%012%0.118CC..THydrogen-bonded Turntrans56.139.6-171.5-49.7-60.1000112.6F339 N343 D394 V395 A396 P422 K431F339-H398 AromaticContact CE1-CE1 3.87Å; N343-H398 PolarHBondContact O-CE1 2.96Å; N343-H398 PolarHBondContact O-NE2 2.63Å; D394-H398 WeakPolarHBondContact O-CA 3.09Å; D394-H398 PolarHBondContact O-N 3.34Å; V395-H398 PolarHBondContact O-CE1 3.12Å; V395-H398 VanDerWaalsContact O-CE1 3.24Å; V395-H398 PolarHBondContact O-ND1 2.95Å; A396-H398 VanDerWaalsContact C-N 3.29Å; H398-P422 VanDerWaalsContact CD2-N 3.27Å; H398-K431 PolarHBondContact ND1-N 2.86Å
399Q98.7Very high96.9Very high13 Ų1322.3 Ų22.36%0.06112%0.117CC..EExtended strand (participates in β ladder)trans-132.3156.3-171.8-75.8-176.5-55.700112.5D394 M397 F401 V415 L416 G417 A419D394-Q399 PolarHBondContact N-O 2.7Å; D394-Q399 PolarHBondContact O-N 2.9Å; D394-Q399 VanDerWaalsContact O-N 3.17Å; M397-Q399 HydrophobicContact CB-CB 4.14Å; M397-Q399 HydrophobicContact CB-CG 4.39Å; M397-Q399 WeakPolarHBondContact O-CG 3.28Å; M397-Q399 PolarHBondContact O-N 3.35Å; Q399-F401 HydrophobicContact CB-CD2 4.35Å; Q399-F401 HydrophobicContact CB-CE1 4.39Å; Q399-F401 HydrophobicContact CB-CE2 3.55Å; Q399-F401 HydrophobicContact CB-CZ 3.57Å; Q399-F401 HydrophobicContact CG-CZ 4.32Å; Q399-F401 VanDerWaalsContact OE1-CZ 3.29Å; Q399-V415 VanDerWaalsContact NE2-CG1 3.26Å; Q399-L416 CarbonylContact C-O 3.51Å; Q399-L416 WeakPolarHBondContact CA-O 3.25Å; Q399-L416 WeakPolarHBondContact CB-O 3.48Å; Q399-L416 WeakPolarHBondContact CG-O 3.46Å; Q399-G417 PolarHBondContact NE2-O 3.29Å; Q399-A419 VanDerWaalsContact CD-N 3.34Å
400V98.8Very high96.7Very high0 Ų026.2 Ų26.20%014%0.138CC..EExtended strand (participates in β ladder)trans-116.5133168.1-174.90000107.9W391 V392 T393 L416 F429 P432 V435 V445W391-V400 HydrophobicContact CE3-CG1 4.4Å; V392-V400 CarbonylContact O-C 3.44Å; V392-V400 WeakPolarHBondContact O-CA 3.47Å; V392-V400 WeakPolarHBondContact O-CG1 3.48Å; T393-V400 HydrophobicContact CG2-CG1 4.31Å; T393-V400 HydrophobicContact CG2-CG2 3.91Å; V400-L416 HydrophobicContact CB-CB 4.19Å; V400-L416 HydrophobicContact CB-CD1 4.34Å; V400-L416 PolarHBondContact N-O 2.98Å; V400-L416 PolarHBondContact O-N 3.49Å; V400-F429 HydrophobicContact CG2-CD2 4.31Å; V400-F429 HydrophobicContact CG2-CE2 3.93Å; V400-F429 HydrophobicContact CG2-CZ 4.29Å; V400-P432 HydrophobicContact CG2-CB 3.94Å; V400-P432 HydrophobicContact CG2-CG 3.94Å; V400-V435 HydrophobicContact CG1-CG2 4.38Å; V400-V445 HydrophobicContact CG1-CG2 4.49Å; V400-V445 HydrophobicContact CG2-CG1 3.77Å; V400-V445 HydrophobicContact CG2-CG2 4.19Å
401F98.6Very high96.6Very high15 Ų1534.1 Ų34.17%0.06617%0.173CC..EExtended strand (participates in β ladder)trans-120.1160-179.5-58.3-87.9000110.6F376 W391 V392 D394 M397 Q399 F403 P412 V414 V415F376-F401 HydrophobicContact CE1-CD2 4.12Å; W391-F401 WeakPolarHBondContact CA-O 3.48Å; V392-F401 HydrophobicContact CG2-CB 3.93Å; V392-F401 PolarHBondContact N-O 2.92Å; V392-F401 PolarHBondContact O-N 3.4Å; D394-F401 HydrophobicContact CB-CE2 4.13Å; M397-F401 HydrophobicContact CE-CE2 4.41Å; M397-F401 HydrophobicContact CE-CZ 3.68Å; M397-F401 HydrophobicContact SD-CE2 3.92Å; M397-F401 HydrophobicContact SD-CZ 3.8Å; Q399-F401 HydrophobicContact CB-CD2 4.35Å; Q399-F401 HydrophobicContact CB-CE1 4.39Å; Q399-F401 HydrophobicContact CB-CE2 3.55Å; Q399-F401 HydrophobicContact CB-CZ 3.57Å; Q399-F401 HydrophobicContact CG-CZ 4.32Å; Q399-F401 VanDerWaalsContact OE1-CZ 3.29Å; F401-F403 HydrophobicContact CB-CD2 4.31Å; F401-F403 HydrophobicContact CB-CE2 3.43Å; F401-F403 VanDerWaalsContact CB-CE2 3.43Å; F401-F403 HydrophobicContact CB-CZ 3.87Å; F401-F403 HydrophobicContact CG-CE2 4.3Å; F401-F403 HydrophobicContact CG-CZ 4.35Å; F401-P412 HydrophobicContact CD1-CB 4.18Å; F401-V414 WeakPolarHBondContact CA-O 3.31Å; F401-V415 HydrophobicContact CD1-CB 4.39Å; F401-V415 HydrophobicContact CD1-CG1 4.08Å; F401-V415 HydrophobicContact CD1-CG2 3.93Å; F401-V415 HydrophobicContact CE1-CB 4.42Å; F401-V415 HydrophobicContact CE1-CG1 3.69Å; F401-V415 HydrophobicContact CE1-CG2 4.1Å
402S98.5Very high96.5Very high0 Ų036.3 Ų36.30%019%0.187CC..EExtended strand (participates in β ladder)trans-139.3152.3163.463.80000112.7R389 L390 P412 L413 V414R389-S402 PolarHBondContact NE-OG 2.83Å; R389-S402 PolarHBondContact NH2-OG 3.22Å; L390-S402 CarbonylContact O-C 3.58Å; L390-S402 WeakPolarHBondContact O-CA 3.34Å; L390-S402 WeakPolarHBondContact O-CB 3.43Å; S402-P412 CarbonylContact O-C 3.52Å; S402-P412 VanDerWaalsContact O-CA 3.27Å; S402-P412 WeakPolarHBondContact O-CA 3.37Å; S402-L413 PolarHBondContact O-N 3.09Å; S402-V414 PolarHBondContact N-O 2.75Å; S402-V414 WeakPolarHBondContact OG-CB 3.33Å; S402-V414 PolarHBondContact OG-N 2.86Å
403F98.5Very high96.5Very high5 Ų541 Ų412%0.02221%0.212CC..EExtended strand (participates in β ladder)trans-139.4151.7-173.6-58.8-91.8000111W371 L375 F376 R389 L390 V392 F401 W405 T409 P412W371-F403 HydrophobicContact CH2-CB 4.34Å; W371-F403 AromaticContact CH2-CD1 3.88Å; W371-F403 HydrophobicContact CH2-CD1 3.88Å; W371-F403 AromaticContact CH2-CD2 3.72Å; W371-F403 HydrophobicContact CH2-CD2 3.72Å; W371-F403 HydrophobicContact CH2-CE1 4.04Å; W371-F403 AromaticContact CH2-CE2 3.9Å; W371-F403 HydrophobicContact CH2-CE2 3.9Å; W371-F403 AromaticContact CH2-CG 3.72Å; W371-F403 HydrophobicContact CH2-CG 3.72Å; W371-F403 HydrophobicContact CH2-CZ 4.06Å; W371-F403 AromaticContact CZ2-CD1 3.98Å; W371-F403 HydrophobicContact CZ2-CD1 3.98Å; W371-F403 HydrophobicContact CZ2-CE1 4.3Å; W371-F403 HydrophobicContact CZ2-CG 4.12Å; W371-F403 HydrophobicContact CZ3-CD2 4.49Å; L375-F403 HydrophobicContact CD1-CE1 4.36Å; F376-F403 HydrophobicContact CE1-CE2 4.14Å; F376-F403 HydrophobicContact CE1-CZ 4.32Å; F376-F403 AromaticContact CZ-CE2 3.71Å; F376-F403 HydrophobicContact CZ-CE2 3.71Å; F376-F403 AromaticContact CZ-CZ 3.95Å; F376-F403 HydrophobicContact CZ-CZ 3.95Å; R389-F403 WeakPolarHBondContact CA-O 3.37Å; R389-F403 VanDerWaalsContact CG-O 3.28Å; R389-F403 WeakPolarHBondContact CG-O 3.45Å; L390-F403 PolarHBondContact N-O 2.81Å; L390-F403 PolarHBondContact O-N 2.94Å; V392-F403 HydrophobicContact CG2-CD2 4.37Å; V392-F403 HydrophobicContact CG2-CE2 3.87Å; F401-F403 HydrophobicContact CB-CD2 4.31Å; F401-F403 HydrophobicContact CB-CE2 3.43Å; F401-F403 VanDerWaalsContact CB-CE2 3.43Å; F401-F403 HydrophobicContact CB-CZ 3.87Å; F401-F403 HydrophobicContact CG-CE2 4.3Å; F401-F403 HydrophobicContact CG-CZ 4.35Å; F403-W405 PolarHBondContact O-N 3.12Å; F403-W405 VanDerWaalsContact O-N 3.08Å; F403-T409 WeakPolarHBondContact CD1-O 2.95Å; F403-P412 HydrophobicContact CD1-CB 4.27Å; F403-P412 HydrophobicContact CE1-CB 3.77Å; F403-P412 HydrophobicContact CE1-CG 4.41Å; F403-P412 HydrophobicContact CZ-CB 4.05Å
404D96.8Very high96.5Very high33 Ų3341.8 Ų41.818%0.17622%0.216CC..EExtended strand (participates in β ladder)trans-67.8102.4167.3-175.9-28.8000108.1A406 K407 K408 T409 L413D404-A406 PolarHBondContact OD1-N 2.85Å; D404-K407 HydrophobicContact CB-CB 4.47Å; D404-K407 PolarHBondContact OD1-N 3.02Å; D404-K407 VanDerWaalsContact OD2-CD 3.28Å; D404-K407 WeakPolarHBondContact OD2-CD 3.18Å; D404-K407 WeakPolarHBondContact OD2-CE 3.48Å; D404-K407 IonicContact OD2-NZ 3.62Å; D404-K407 PolarHBondContact OD2-NZ 2.94Å; D404-K408 WeakPolarHBondContact O-CA 3.43Å; D404-K408 PolarHBondContact O-N 2.71Å; D404-T409 HydrophobicContact CB-CG2 4.42Å; D404-T409 PolarHBondContact O-N 3.48Å; D404-L413 HydrophobicContact CB-CD1 4.23Å
405W95.6Very high96.5Very high13 Ų1345.1 Ų45.15%0.04924%0.236CC..THydrogen-bonded Turntrans-76.8-31.3-173.2-171.3-126.5000112V325 V358 V360 W371 N388 L390 F403 K407 K408V325-W405 HydrophobicContact CG1-CH2 4.38Å; V325-W405 HydrophobicContact CG1-CZ2 3.93Å; V325-W405 HydrophobicContact CG2-CZ2 4.26Å; V358-W405 HydrophobicContact CB-CH2 4.48Å; V358-W405 HydrophobicContact CG1-CH2 3.55Å; V358-W405 HydrophobicContact CG1-CZ2 4.28Å; V358-W405 HydrophobicContact CG1-CZ3 4.28Å; V360-W405 HydrophobicContact CG2-CH2 4.01Å; V360-W405 HydrophobicContact CG2-CZ2 3.57Å; W371-W405 HydrophobicContact CB-CH2 4.42Å; W371-W405 HydrophobicContact CB-CZ3 4.29Å; W371-W405 HydrophobicContact CD2-CZ3 4.02Å; W371-W405 AromaticContact CE3-CZ3 3.9Å; W371-W405 HydrophobicContact CE3-CZ3 3.9Å; W371-W405 HydrophobicContact CG-CZ3 4.2Å; N388-W405 WeakPolarHBondContact O-CA 3.34Å; N388-W405 WeakPolarHBondContact O-CB 3.37Å; N388-W405 PolarHBondContact O-N 2.84Å; L390-W405 HydrophobicContact CB-CB 3.96Å; L390-W405 HydrophobicContact CB-CD2 4.04Å; L390-W405 HydrophobicContact CB-CE3 3.87Å; L390-W405 HydrophobicContact CB-CG 4.09Å; L390-W405 HydrophobicContact CD2-CD2 4.39Å; L390-W405 HydrophobicContact CD2-CE3 3.64Å; L390-W405 HydrophobicContact CD2-CH2 4.45Å; L390-W405 HydrophobicContact CD2-CZ3 3.69Å; L390-W405 HydrophobicContact CG-CE3 4.21Å; F403-W405 PolarHBondContact O-N 3.12Å; F403-W405 VanDerWaalsContact O-N 3.08Å; W405-K407 VanDerWaalsContact C-N 3.3Å; W405-K407 PolarHBondContact O-N 3Å; W405-K408 HydrophobicContact CE3-CG 4.39Å; W405-K408 HydrophobicContact CZ3-CG 4.39Å; W405-K408 VanDerWaalsContact O-CG 3.31Å; W405-K408 WeakPolarHBondContact O-CG 3.44Å; W405-K408 PolarHBondContact O-N 3.01Å
406A91.8Very high96.5Very high75 Ų7545.6 Ų45.662%0.6224%0.239SC*.THydrogen-bonded Turntrans-62.1-40175.500000111.4N388 D404N388-A406 HydrophobicContact CB-CB 4.25Å; D404-A406 PolarHBondContact OD1-N 2.85Å
407K91.7Very high96.5Very high154 Ų15446.5 Ų46.567%0.6725%0.248SC*.THydrogen-bonded Turntrans-92.5-9.4178.4-63.9-178.3-159.4130.10114.3D404 W405 T409D404-K407 HydrophobicContact CB-CB 4.47Å; D404-K407 PolarHBondContact OD1-N 3.02Å; D404-K407 VanDerWaalsContact OD2-CD 3.28Å; D404-K407 WeakPolarHBondContact OD2-CD 3.18Å; D404-K407 WeakPolarHBondContact OD2-CE 3.48Å; D404-K407 IonicContact OD2-NZ 3.62Å; D404-K407 PolarHBondContact OD2-NZ 2.94Å; W405-K407 VanDerWaalsContact C-N 3.3Å; W405-K407 PolarHBondContact O-N 3Å; K407-T409 HydrophobicContact CB-CG2 3.73Å; K407-T409 PolarHBondContact O-N 3.32Å
408K89.5Confident96.4Very high76 Ų7648.3 Ų48.333%0.3326%0.261SS..THydrogen-bonded Turntrans49.742.9-175.7-60.1-179.3-176.2169.20112.6S369 W371 D404 W405S369-K408 VanDerWaalsContact CB-NZ 3.32Å; S369-K408 PolarHBondContact OG-NZ 3.35Å; W371-K408 HydrophobicContact CG-CB 4.49Å; W371-K408 PolarHBondContact NE1-O 3.2Å; D404-K408 WeakPolarHBondContact O-CA 3.43Å; D404-K408 PolarHBondContact O-N 2.71Å; W405-K408 HydrophobicContact CE3-CG 4.39Å; W405-K408 HydrophobicContact CZ3-CG 4.39Å; W405-K408 VanDerWaalsContact O-CG 3.31Å; W405-K408 WeakPolarHBondContact O-CG 3.44Å; W405-K408 PolarHBondContact O-N 3.01Å
409T91.5Very high96.3Very high47 Ų4750.7 Ų50.729%0.28828%0.28SS..  trans-72.5140.5-177.559.70000111.6W371 F403 D404 K407 K411W371-T409 WeakPolarHBondContact CZ2-O 3.14Å; F403-T409 WeakPolarHBondContact CD1-O 2.95Å; D404-T409 HydrophobicContact CB-CG2 4.42Å; D404-T409 PolarHBondContact O-N 3.48Å; K407-T409 HydrophobicContact CB-CG2 3.73Å; K407-T409 PolarHBondContact O-N 3.32Å; T409-K411 VanDerWaalsContact C-N 3.29Å; T409-K411 PolarHBondContact O-N 2.95Å
410N94.2Very high96.2Very high94 Ų9452.6 Ų52.650%0.50329%0.29SS..SBendtrans-78.4-10.9176-71.73.3000114.1W371 L375W371-N410 PolarHBondContact NE1-OD1 3.45Å; L375-N410 HydrophobicContact CD1-CB 4.35Å; L375-N410 HydrophobicContact CD2-CB 4.04Å
411K96.5Very high96.2Very high167 Ų16758.4 Ų58.473%0.72632%0.315SS*.SBendtrans-87.5122.4177.6-173.2-179.7178.5-176.70109.8T409T409-K411 VanDerWaalsContact C-N 3.29Å; T409-K411 PolarHBondContact O-N 2.95Å
412P97.7Very high96.1Very high46 Ų4659.1 Ų59.130%0.29932%0.322SS..  trans-67.6142.2176.827.3-33.3000111.2F401 S402 F403 V415F401-P412 HydrophobicContact CD1-CB 4.18Å; S402-P412 CarbonylContact O-C 3.52Å; S402-P412 VanDerWaalsContact O-CA 3.27Å; S402-P412 WeakPolarHBondContact O-CA 3.37Å; F403-P412 HydrophobicContact CD1-CB 4.27Å; F403-P412 HydrophobicContact CE1-CB 3.77Å; F403-P412 HydrophobicContact CE1-CG 4.41Å; F403-P412 HydrophobicContact CZ-CB 4.05Å; P412-V415 HydrophobicContact CB-CG2 3.8Å; P412-V415 HydrophobicContact CG-CG2 3.6Å
413L97.9Very high96.1Very high99 Ų9960 Ų6052%0.51833%0.33SS..SBendtrans-79.8-40.3172-64.4175000111.3R389 S402 D404R389-L413 HydrophobicContact CG-CD1 4.17Å; S402-L413 PolarHBondContact O-N 3.09Å; D404-L413 HydrophobicContact CB-CD1 4.23Å
414V98.2Very high96Very high15 Ų1565.3 Ų65.39%0.09136%0.359CS..EExtended strand (participates in β ladder)trans-134.6140.9175161.30000108.9R389 W391 F401 S402 L416 D460R389-V414 VanDerWaalsContact NH2-CB 3.29Å; W391-V414 HydrophobicContact CZ3-CG1 4.35Å; F401-V414 WeakPolarHBondContact CA-O 3.31Å; S402-V414 PolarHBondContact N-O 2.75Å; S402-V414 WeakPolarHBondContact OG-CB 3.33Å; S402-V414 PolarHBondContact OG-N 2.86Å; V414-L416 HydrophobicContact CG1-CD1 4.36Å; V414-L416 HydrophobicContact CG1-CD2 3.55Å; V414-L416 HydrophobicContact CG1-CG 3.66Å; V414-D460 VanDerWaalsContact CG2-C 3.49Å; V414-D460 VanDerWaalsContact CG2-O 3.31Å; V414-D460 WeakPolarHBondContact CG2-O 3.37Å
415V98.4Very high95.9Very high70 Ų7067.3 Ų67.342%0.42437%0.37SS..EExtended strand (participates in β ladder)trans-127118.9172.7-176.80000107.5Q399 F401 P412Q399-V415 VanDerWaalsContact NE2-CG1 3.26Å; F401-V415 HydrophobicContact CD1-CB 4.39Å; F401-V415 HydrophobicContact CD1-CG1 4.08Å; F401-V415 HydrophobicContact CD1-CG2 3.93Å; F401-V415 HydrophobicContact CE1-CB 4.42Å; F401-V415 HydrophobicContact CE1-CG1 3.69Å; F401-V415 HydrophobicContact CE1-CG2 4.1Å; P412-V415 HydrophobicContact CB-CG2 3.8Å; P412-V415 HydrophobicContact CG-CG2 3.6Å
416L98.5Very high95.8Very high11 Ų1170.4 Ų70.46%0.05839%0.39CS..EExtended strand (participates in β ladder)trans-114.4138.3176.9-51177.2000109.2Q399 V400 V414 F429 F457 G461Q399-L416 CarbonylContact C-O 3.51Å; Q399-L416 WeakPolarHBondContact CA-O 3.25Å; Q399-L416 WeakPolarHBondContact CB-O 3.48Å; Q399-L416 WeakPolarHBondContact CG-O 3.46Å; V400-L416 HydrophobicContact CB-CB 4.19Å; V400-L416 HydrophobicContact CB-CD1 4.34Å; V400-L416 PolarHBondContact N-O 2.98Å; V400-L416 PolarHBondContact O-N 3.49Å; V414-L416 HydrophobicContact CG1-CD1 4.36Å; V414-L416 HydrophobicContact CG1-CD2 3.55Å; V414-L416 HydrophobicContact CG1-CG 3.66Å; L416-F429 HydrophobicContact CB-CE2 3.63Å; L416-F429 HydrophobicContact CB-CZ 4.22Å; L416-F457 HydrophobicContact CD1-CB 4.49Å; L416-F457 HydrophobicContact CD1-CD1 4.04Å; L416-F457 HydrophobicContact CD1-CD2 3.86Å; L416-F457 HydrophobicContact CD1-CE1 4.23Å; L416-F457 HydrophobicContact CD1-CE2 4.04Å; L416-F457 HydrophobicContact CD1-CG 3.87Å; L416-F457 HydrophobicContact CD1-CZ 4.24Å; L416-F457 HydrophobicContact CD2-CD1 4.01Å; L416-F457 HydrophobicContact CD2-CE1 4.13Å; L416-G461 VanDerWaalsContact CD2-O 3.25Å; L416-G461 WeakPolarHBondContact CD2-O 3.42Å
417G98Very high96Very high18 Ų1874.9 Ų74.919%0.18640%0.395CS..SBendtrans94.2171.4-172.800000112.5Q399 K427Q399-G417 PolarHBondContact NE2-O 3.29Å; G417-K427 WeakPolarHBondContact CA-O 3.4Å
418T97.1Very high96.2Very high63 Ų6367.8 Ų67.839%0.38737%0.365SS..BIsolated β-bridgetrans-113.1124.2176-57.60000109M420 K421T418-M420 PolarHBondContact O-N 2.94Å; T418-K421 HydrophobicContact CG2-CB 3.95Å; T418-K421 HydrophobicContact CG2-CD 4.18Å; T418-K421 PolarHBondContact O-N 2.84Å; T418-K421 VanDerWaalsContact O-N 3.08Å
419A96.6Very high96.7Very high50 Ų5064.3 Ų64.341%0.41335%0.35SS..THydrogen-bonded Turntrans-52.1129.1-175.400000111.6M397 Q399 K421M397-A419 HydrophobicContact CE-CB 4.5Å; M397-A419 CarbonylContact O-C 3.55Å; M397-A419 WeakPolarHBondContact O-CA 3.38Å; Q399-A419 VanDerWaalsContact CD-N 3.34Å; A419-K421 PolarHBondContact O-N 2.79Å
420M96.8Very high97Very high54 Ų5462.4 Ų62.427%0.26634%0.338SS..THydrogen-bonded Turntrans61.711.8176.2-40.4-55.1-9200114.5Y345 T348 Y377 M397 T418Y345-M420 HydrophobicContact CD1-CE 3.97Å; T348-M420 HydrophobicContact CG2-CE 3.33Å; Y377-M420 HydrophobicContact CD1-CE 4.4Å; Y377-M420 HydrophobicContact CE1-CE 4.41Å; M397-M420 HydrophobicContact CB-SD 4.36Å; M397-M420 HydrophobicContact CG-SD 4.03Å; M397-M420 PolarHBondContact O-N 2.02Å; T418-M420 PolarHBondContact O-N 2.94Å
421K97.4Very high97.2Very high121 Ų12158.7 Ų58.753%0.52632%0.318SS..BIsolated β-bridgetrans-118.2103.7-179.4-173.1179.9178.3-177.20111.2T418 A419T418-K421 HydrophobicContact CG2-CB 3.95Å; T418-K421 HydrophobicContact CG2-CD 4.18Å; T418-K421 PolarHBondContact O-N 2.84Å; T418-K421 VanDerWaalsContact O-N 3.08Å; A419-K421 PolarHBondContact O-N 2.79Å
422P98Very high97.3Very high31 Ų3150.8 Ų50.820%0.20128%0.283CS..  trans-69.5150.5174.427.2-30.6000111Q342 N343 R344 H398 F429 C430Q342-P422 VanDerWaalsContact O-CG 3.32Å; Q342-P422 WeakPolarHBondContact O-CG 3.43Å; N343-P422 HydrophobicContact CB-CB 4.21Å; N343-P422 HydrophobicContact CB-CG 4.29Å; R344-P422 HydrophobicContact CG-CG 4.22Å; H398-P422 VanDerWaalsContact CD2-N 3.27Å; P422-F429 CarbonylContact C-O 3.55Å; P422-F429 WeakPolarHBondContact CA-O 3.39Å; P422-C430 HydrophobicContact CB-CB 4.13Å; P422-C430 VanDerWaalsContact CB-SG 3.51Å
423G97.7Very high97.3Very high18 Ų1848.7 Ų48.719%0.18627%0.27CS..  trans-172.1176.1174.400000113.4F429 C430 N451G423-F429 PolarHBondContact N-O 3.05Å; G423-F429 CarbonylContact O-C 3.51Å; G423-C430 PolarHBondContact O-N 2.79Å; G423-N451 PolarHBondContact O-ND2 3.08Å
424N95.8Very high97.4Very high116 Ų11644 Ų4462%0.6225%0.246SC*.SBendtrans-128.713.4-179.768.5-10.4000112.5N451 R453N424-N451 WeakPolarHBondContact CB-OD1 3.14Å; N424-R453 PolarHBondContact O-NH1 2.8Å
425D95.6Very high97.4Very high76 Ų7643.5 Ų43.541%0.40624%0.243SC..SBendtrans-84.5-168.8178.866.836.9000111.7K427 S428 R453D425-K427 VanDerWaalsContact C-N 3.33Å; D425-K427 WeakPolarHBondContact OD1-CA 3.19Å; D425-K427 PolarHBondContact OD1-N 2.75Å; D425-S428 VanDerWaalsContact OD1-CB 3.26Å; D425-S428 WeakPolarHBondContact OD1-CB 3.34Å; D425-S428 PolarHBondContact OD1-N 2.62Å; D425-S428 PolarHBondContact OD1-OG 2.83Å; D425-S428 PolarHBondContact OD2-OG 3.49Å; D425-R453 PolarHBondContact O-NH1 2.84Å; D425-R453 PolarHBondContact O-NH2 2.81Å
426V94Very high97.4Very high77 Ų7740.2 Ų40.247%0.46722%0.223SC..SBendtrans-72.6-24.2-178.31770000113F463V426-F463 HydrophobicContact CG1-CB 3.82Å; V426-F463 HydrophobicContact CG1-CD1 3.47Å; V426-F463 VanDerWaalsContact CG1-CD1 3.47Å; V426-F463 HydrophobicContact CG1-CD2 3.64Å; V426-F463 HydrophobicContact CG1-CE1 3.78Å; V426-F463 HydrophobicContact CG1-CE2 3.93Å; V426-F463 HydrophobicContact CG1-CG 3.37Å; V426-F463 HydrophobicContact CG1-CZ 3.98Å; V426-F463 HydrophobicContact CG2-CE1 4.3Å; V426-F463 HydrophobicContact CG2-CZ 4.13Å
427K94.4Very high97.4Very high169 Ų16940.4 Ų40.474%0.73522%0.224SC*.SBendtrans-107.9-11.9-172.9-64.5-174.6179.1-177.40113.5G417 D425G417-K427 WeakPolarHBondContact CA-O 3.4Å; D425-K427 VanDerWaalsContact C-N 3.33Å; D425-K427 WeakPolarHBondContact OD1-CA 3.19Å; D425-K427 PolarHBondContact OD1-N 2.75Å
428S97.5Very high97.4Very high5 Ų539.8 Ų39.84%0.03522%0.217CC..  trans-123.9146-171.2-45.60000110.5D425 R453D425-S428 VanDerWaalsContact OD1-CB 3.26Å; D425-S428 WeakPolarHBondContact OD1-CB 3.34Å; D425-S428 PolarHBondContact OD1-N 2.62Å; D425-S428 PolarHBondContact OD1-OG 2.83Å; D425-S428 PolarHBondContact OD2-OG 3.49Å; S428-R453 PolarHBondContact O-NH2 3.13Å
429F98.5Very high97.3Very high4 Ų440.9 Ų40.92%0.01823%0.226CC..  trans-113.1170.1169.6-60.7-73.4000109.9V400 L416 P422 G423 P432 V445 D447 V455 F457V400-F429 HydrophobicContact CG2-CD2 4.31Å; V400-F429 HydrophobicContact CG2-CE2 3.93Å; V400-F429 HydrophobicContact CG2-CZ 4.29Å; L416-F429 HydrophobicContact CB-CE2 3.63Å; L416-F429 HydrophobicContact CB-CZ 4.22Å; P422-F429 CarbonylContact C-O 3.55Å; P422-F429 WeakPolarHBondContact CA-O 3.39Å; G423-F429 PolarHBondContact N-O 3.05Å; G423-F429 CarbonylContact O-C 3.51Å; F429-P432 HydrophobicContact CB-CB 4.14Å; F429-P432 HydrophobicContact CB-CG 3.93Å; F429-P432 HydrophobicContact CD1-CB 4.46Å; F429-P432 HydrophobicContact CD2-CG 4.37Å; F429-P432 HydrophobicContact CG-CB 4.19Å; F429-P432 HydrophobicContact CG-CG 4.21Å; F429-V445 HydrophobicContact CD1-CG1 4.37Å; F429-V445 HydrophobicContact CE1-CB 4.25Å; F429-V445 HydrophobicContact CE1-CG1 3.83Å; F429-V445 HydrophobicContact CZ-CB 4.42Å; F429-V445 HydrophobicContact CZ-CG1 4.11Å; F429-V445 HydrophobicContact CZ-CG2 4.44Å; F429-D447 HydrophobicContact CD1-CB 3.91Å; F429-V455 HydrophobicContact CE1-CB 4.15Å; F429-V455 HydrophobicContact CE1-CG2 4Å; F429-F457 HydrophobicContact CE1-CE2 4.04Å; F429-F457 HydrophobicContact CE1-CZ 4.13Å; F429-F457 HydrophobicContact CE2-CZ 4.41Å; F429-F457 AromaticContact CZ-CE2 3.53Å; F429-F457 HydrophobicContact CZ-CE2 3.53Å; F429-F457 AromaticContact CZ-CZ 3.5Å; F429-F457 HydrophobicContact CZ-CZ 3.5Å
430C98.5Very high97.3Very high6 Ų642.3 Ų42.34%0.04123%0.227CC..SBendtrans-130.8100.1165.5-168.80000109.1P422 G423 D447 C450P422-C430 HydrophobicContact CB-CB 4.13Å; P422-C430 VanDerWaalsContact CB-SG 3.51Å; G423-C430 PolarHBondContact O-N 2.79Å; C430-D447 PolarHBondContact N-OD1 2.81Å; C430-C450 VanDerWaalsContact C-SG 3.53Å; C430-C450 HydrophobicContact CB-CB 3.45Å; C430-C450 VanDerWaalsContact CB-CB 3.45Å; C430-C450 WeakPolarHBondContact CB-SG 3.26Å; C430-C450 PolarHBondContact O-SG 2.83Å; C430-C450 WeakPolarHBondContact SG-CB 3.2Å; C430-C450 CovalentContact SG-SG 2.03Å; C430-C450 PolarHBondContact SG-SG 3.36Å
431K98.4Very high97.3Very high17 Ų1740.5 Ų40.57%0.07422%0.222CC..SBendtrans53.367.6-176.9-57.5-178-158.3179.40111.2W334 F339 N343 V395 H398 A433 Y449W334-K431 HydrophobicContact CH2-CD 4.21Å; W334-K431 HydrophobicContact CZ2-CD 3.86Å; F339-K431 HydrophobicContact CD1-CD 4.47Å; F339-K431 VanDerWaalsContact CD1-CE 3.49Å; F339-K431 HydrophobicContact CD2-CD 4.31Å; F339-K431 VanDerWaalsContact CD2-NZ 3.29Å; F339-K431 HydrophobicContact CE1-CD 4.17Å; F339-K431 HydrophobicContact CE1-CG 4.28Å; F339-K431 HydrophobicContact CE2-CD 4Å; F339-K431 HydrophobicContact CZ-CD 3.92Å; F339-K431 HydrophobicContact CZ-CG 4.18Å; N343-K431 WeakPolarHBondContact OD1-CE 3.39Å; N343-K431 PolarHBondContact OD1-NZ 2.89Å; V395-K431 HydrophobicContact CB-CB 3.92Å; V395-K431 HydrophobicContact CB-CG 4.13Å; V395-K431 HydrophobicContact CG1-CB 3.91Å; H398-K431 PolarHBondContact ND1-N 2.86Å; K431-A433 PolarHBondContact O-N 2.85Å; K431-Y449 HydrophobicContact CB-CD2 4.21Å; K431-Y449 HydrophobicContact CB-CG 4.25Å; K431-Y449 WeakPolarHBondContact O-CD2 3.42Å
432P98.6Very high97.3Very high0 Ų035.3 Ų35.30%020%0.201CC..  trans-63.5133.8178.326.9-31.7000110.8T393 V400 F429 V445 A446T393-P432 WeakPolarHBondContact CB-O 3.21Å; T393-P432 HydrophobicContact CG2-CB 4.34Å; T393-P432 PolarHBondContact OG1-O 2.7Å; V400-P432 HydrophobicContact CG2-CB 3.94Å; V400-P432 HydrophobicContact CG2-CG 3.94Å; F429-P432 HydrophobicContact CB-CB 4.14Å; F429-P432 HydrophobicContact CB-CG 3.93Å; F429-P432 HydrophobicContact CD1-CB 4.46Å; F429-P432 HydrophobicContact CD2-CG 4.37Å; F429-P432 HydrophobicContact CG-CB 4.19Å; F429-P432 HydrophobicContact CG-CG 4.21Å; P432-V445 HydrophobicContact CB-CG1 3.97Å; P432-A446 CarbonylContact C-O 3.39Å; P432-A446 WeakPolarHBondContact CA-O 3.48Å
433A98.3Very high97.4Very high2 Ų233.9 Ų33.92%0.01719%0.191CC..  trans-102.7-41.9-166.400000113.3H380 G381 T393 K431 A446 Y449 H487H380-A433 WeakPolarHBondContact ND1-CA 3.29Å; H380-A433 PolarHBondContact ND1-O 3.44Å; G381-A433 WeakPolarHBondContact CA-O 3.47Å; G381-A433 PolarHBondContact N-O 2.82Å; T393-A433 PolarHBondContact OG1-O 2.93Å; K431-A433 PolarHBondContact O-N 2.85Å; A433-A446 PolarHBondContact N-O 3.06Å; A433-Y449 HydrophobicContact CB-CD2 3.92Å; A433-Y449 HydrophobicContact CB-CE2 3.79Å; A433-H487 CarbonylContact C-O 3.51Å; A433-H487 WeakPolarHBondContact CB-O 3.36Å
434G98.3Very high97.4Very high1 Ų133 Ų331%0.0118%0.182CC..EExtended strand (participates in β ladder)trans-138.6159.4-174.500000112.5V445 A446G434-V445 WeakPolarHBondContact O-CA 3.38Å; G434-A446 PolarHBondContact O-N 2.7Å
435V98.8Very high97.6Very high5 Ų527.5 Ų27.53%0.0315%0.153CC..EExtended strand (participates in β ladder)trans-146.9139.6177.158.60000109.9F383 W391 T393 V400 V443 F444 V445F383-V435 HydrophobicContact CB-CG1 4.03Å; F383-V435 VanDerWaalsContact CB-O 3.28Å; F383-V435 WeakPolarHBondContact CB-O 3Å; W391-V435 HydrophobicContact CB-CG1 3.73Å; W391-V435 HydrophobicContact CB-CG2 4.03Å; W391-V435 HydrophobicContact CE3-CG2 4.36Å; W391-V435 HydrophobicContact CG-CG2 4.48Å; T393-V435 HydrophobicContact CG2-CB 4.37Å; T393-V435 HydrophobicContact CG2-CG1 4.26Å; V400-V435 HydrophobicContact CG1-CG2 4.38Å; V435-V443 HydrophobicContact CG2-CG1 3.89Å; V435-F444 CarbonylContact C-O 3.25Å; V435-F444 VanDerWaalsContact CA-O 3.29Å; V435-F444 WeakPolarHBondContact CA-O 3.43Å; V435-V445 HydrophobicContact CG2-CG2 4.28Å
436A98.6Very high97.7Very high1 Ų123.9 Ų23.91%0.00813%0.133CC..EExtended strand (participates in β ladder)trans-141.7146.7172.200000110.7F383 F444 V489 L491F383-A436 HydrophobicContact CD2-CB 4.5Å; F383-A436 HydrophobicContact CE2-CB 4.36Å; A436-F444 PolarHBondContact N-O 3.02Å; A436-F444 PolarHBondContact O-N 2.82Å; A436-V489 HydrophobicContact CB-CG2 4.16Å; A436-V489 WeakPolarHBondContact CB-O 3.35Å; A436-L491 HydrophobicContact CB-CD1 3.9Å; A436-L491 HydrophobicContact CB-CD2 4.26Å; A436-L491 HydrophobicContact CB-CG 3.75Å
437V98.6Very high97.9Very high14 Ų1420.2 Ų20.29%0.08511%0.111CC..EExtended strand (participates in β ladder)trans-121126.5-178.8-171.90000110.5F383 D385 W391 S442 V443 Y459 L491F383-V437 HydrophobicContact CD1-CB 4.35Å; F383-V437 HydrophobicContact CD1-CG2 4.08Å; F383-V437 HydrophobicContact CE1-CB 3.81Å; F383-V437 HydrophobicContact CE1-CG2 4.07Å; D385-V437 HydrophobicContact CB-CB 4.02Å; D385-V437 HydrophobicContact CB-CG1 4.37Å; D385-V437 HydrophobicContact CB-CG2 4.4Å; W391-V437 HydrophobicContact CD2-CG2 4.02Å; W391-V437 HydrophobicContact CG-CG2 3.99Å; W391-V437 HydrophobicContact CZ2-CG2 4.38Å; V437-S442 WeakPolarHBondContact CA-O 3.11Å; V437-V443 HydrophobicContact CG1-CG2 4.14Å; V437-V443 HydrophobicContact CG2-CG1 4.28Å; V437-V443 HydrophobicContact CG2-CG2 4.02Å; V437-Y459 HydrophobicContact CG1-CD2 4.01Å; V437-Y459 HydrophobicContact CG1-CE2 3.99Å; V437-L491 VanDerWaalsContact C-CD1 3.4Å
438A97.8Very high98Very high5 Ų512.2 Ų12.24%0.0418%0.077CC..  trans-79.9157.4176.400000111.4D440 G441 S442 F444 L491 F513A438-D440 WeakPolarHBondContact CB-OD1 3.48Å; A438-D440 PolarHBondContact O-N 2.85Å; A438-D440 VanDerWaalsContact O-N 3.12Å; A438-G441 PolarHBondContact O-N 3.49Å; A438-S442 PolarHBondContact N-O 3.47Å; A438-F444 HydrophobicContact CB-CE2 4.41Å; A438-L491 HydrophobicContact CB-CD1 3.86Å; A438-L491 VanDerWaalsContact N-CD1 3.33Å; A438-F513 HydrophobicContact CB-CD2 4.37Å; A438-F513 HydrophobicContact CB-CE2 3.51Å; A438-F513 HydrophobicContact CB-CZ 3.75Å
439P95.2Very high98Very high87 Ų8714.5 Ų14.557%0.5659%0.085SC*.THydrogen-bonded Turntrans-57.8-24.4174.4-26.235.3000114.7G441 T493P439-G441 PolarHBondContact O-N 3.46Å; P439-T493 HydrophobicContact CG-CG2 3.95Å
440D95.7Very high97.9Very high80 Ų8016.1 Ų16.143%0.42810%0.097SC..THydrogen-bonded Turntrans-81.15.3175.969.97.8000113.7A438 S442 R496A438-D440 WeakPolarHBondContact CB-OD1 3.48Å; A438-D440 PolarHBondContact O-N 2.85Å; A438-D440 VanDerWaalsContact O-N 3.12Å; D440-S442 VanDerWaalsContact C-N 3.3Å; D440-S442 PolarHBondContact O-N 3.28Å; D440-S442 WeakPolarHBondContact OD1-CB 3.33Å; D440-S442 PolarHBondContact OD1-N 3.13Å; D440-S442 PolarHBondContact OD1-OG 2.87Å; D440-R496 IonicContact OD2-CZ 2.95Å; D440-R496 IonicContact OD2-NH2 3.96Å; D440-R496 PolarHBondContact OD2-NH2 3.04Å
441G97.4Very high97.8Very high16 Ų1616.7 Ų16.717%0.16510%0.099CC..SBendtrans81.41.9-178.400000114.4A438 P439 V443 Y459A438-G441 PolarHBondContact O-N 3.49Å; P439-G441 PolarHBondContact O-N 3.46Å; G441-V443 PolarHBondContact O-N 3.08Å; G441-Y459 WeakPolarHBondContact O-CA 3.34Å; G441-Y459 WeakPolarHBondContact O-CB 3.46Å; G441-Y459 PolarHBondContact O-N 2.75Å
442S98.5Very high97.7Very high12 Ų1216.4 Ų16.48%0.08410%0.099CC..  trans-65.2125.4172-60.40000110.5V437 A438 D440 K456V437-S442 WeakPolarHBondContact CA-O 3.11Å; A438-S442 PolarHBondContact N-O 3.47Å; D440-S442 VanDerWaalsContact C-N 3.3Å; D440-S442 PolarHBondContact O-N 3.28Å; D440-S442 WeakPolarHBondContact OD1-CB 3.33Å; D440-S442 PolarHBondContact OD1-N 3.13Å; D440-S442 PolarHBondContact OD1-OG 2.87Å; S442-K456 VanDerWaalsContact OG-CE 3.29Å; S442-K456 WeakPolarHBondContact OG-CE 3.28Å
443V98.7Very high97.6Very high0 Ų017.4 Ų17.40%010%0.103CC..EExtended strand (participates in β ladder)trans-105.1126.9176.5-178.70000108.5W391 V435 V437 G441 V445 K456 F457 Y459W391-V443 HydrophobicContact CE3-CG1 4.1Å; W391-V443 HydrophobicContact CH2-CG1 4.3Å; W391-V443 HydrophobicContact CH2-CG2 3.67Å; W391-V443 HydrophobicContact CZ2-CG2 3.84Å; W391-V443 HydrophobicContact CZ3-CG1 3.93Å; W391-V443 HydrophobicContact CZ3-CG2 4.17Å; V435-V443 HydrophobicContact CG2-CG1 3.89Å; V437-V443 HydrophobicContact CG1-CG2 4.14Å; V437-V443 HydrophobicContact CG2-CG1 4.28Å; V437-V443 HydrophobicContact CG2-CG2 4.02Å; G441-V443 PolarHBondContact O-N 3.08Å; V443-V445 HydrophobicContact CG1-CG2 4.39Å; V443-K456 CarbonylContact O-C 3.56Å; V443-K456 VanDerWaalsContact O-CA 3.28Å; V443-K456 WeakPolarHBondContact O-CA 3.39Å; V443-F457 HydrophobicContact CB-CB 4.23Å; V443-F457 PolarHBondContact N-O 2.94Å; V443-F457 PolarHBondContact O-N 3.24Å; V443-Y459 HydrophobicContact CG2-CD2 4.39Å
444F98.8Very high97.7Very high0 Ų017.3 Ų17.30%010%0.102CC..EExtended strand (participates in β ladder)trans-115.3129.5177.8-61.1-84.3000109.7V435 A436 A438 V454 V455 K456 F467 L491 V498 F513V435-F444 CarbonylContact C-O 3.25Å; V435-F444 VanDerWaalsContact CA-O 3.29Å; V435-F444 WeakPolarHBondContact CA-O 3.43Å; A436-F444 PolarHBondContact N-O 3.02Å; A436-F444 PolarHBondContact O-N 2.82Å; A438-F444 HydrophobicContact CB-CE2 4.41Å; F444-V454 HydrophobicContact CB-CG1 4.17Å; F444-V454 HydrophobicContact CD1-CG1 4.23Å; F444-V455 CarbonylContact C-O 3.59Å; F444-V455 WeakPolarHBondContact CA-O 3.26Å; F444-K456 HydrophobicContact CD1-CB 4.09Å; F444-K456 HydrophobicContact CD1-CG 4.15Å; F444-K456 HydrophobicContact CE1-CB 4.03Å; F444-K456 HydrophobicContact CE1-CD 3.77Å; F444-K456 HydrophobicContact CE1-CG 3.76Å; F444-K456 HydrophobicContact CZ-CD 4.12Å; F444-K456 HydrophobicContact CZ-CG 4.29Å; F444-F467 HydrophobicContact CD1-CE1 4.35Å; F444-F467 HydrophobicContact CD1-CZ 4.03Å; F444-F467 HydrophobicContact CE1-CE1 4.36Å; F444-F467 HydrophobicContact CE1-CZ 4.18Å; F444-L491 HydrophobicContact CD2-CD1 4.14Å; F444-L491 HydrophobicContact CD2-CD2 3.59Å; F444-L491 HydrophobicContact CE2-CD1 4.48Å; F444-L491 HydrophobicContact CE2-CD2 4.03Å; F444-L491 HydrophobicContact CG-CD2 4.27Å; F444-V498 HydrophobicContact CB-CG1 4.48Å; F444-V498 HydrophobicContact CD1-CG1 4.48Å; F444-V498 HydrophobicContact CD1-CG2 3.7Å; F444-V498 HydrophobicContact CD2-CG2 4.13Å; F444-V498 HydrophobicContact CE1-CG2 3.53Å; F444-V498 HydrophobicContact CE2-CG2 3.97Å; F444-V498 HydrophobicContact CG-CG1 4.41Å; F444-V498 HydrophobicContact CG-CG2 3.99Å; F444-V498 HydrophobicContact CZ-CG2 3.67Å; F444-F513 HydrophobicContact CE2-CD1 4.03Å; F444-F513 HydrophobicContact CE2-CE1 4.18Å; F444-F513 HydrophobicContact CE2-CG 4.24Å; F444-F513 HydrophobicContact CZ-CB 4.05Å; F444-F513 AromaticContact CZ-CD1 3.86Å; F444-F513 HydrophobicContact CZ-CD1 3.86Å; F444-F513 HydrophobicContact CZ-CE1 4.47Å; F444-F513 AromaticContact CZ-CG 3.89Å; F444-F513 HydrophobicContact CZ-CG 3.89Å
445V98.8Very high97.7Very high0 Ų017.4 Ų17.40%010%0.103CC..EExtended strand (participates in β ladder)trans-118.2128.2-178.5179.30000109.7V400 F429 P432 G434 V435 V443 V454 V455 F457V400-V445 HydrophobicContact CG1-CG2 4.49Å; V400-V445 HydrophobicContact CG2-CG1 3.77Å; V400-V445 HydrophobicContact CG2-CG2 4.19Å; F429-V445 HydrophobicContact CD1-CG1 4.37Å; F429-V445 HydrophobicContact CE1-CB 4.25Å; F429-V445 HydrophobicContact CE1-CG1 3.83Å; F429-V445 HydrophobicContact CZ-CB 4.42Å; F429-V445 HydrophobicContact CZ-CG1 4.11Å; F429-V445 HydrophobicContact CZ-CG2 4.44Å; P432-V445 HydrophobicContact CB-CG1 3.97Å; G434-V445 WeakPolarHBondContact O-CA 3.38Å; V435-V445 HydrophobicContact CG2-CG2 4.28Å; V443-V445 HydrophobicContact CG1-CG2 4.39Å; V445-V454 VanDerWaalsContact O-CA 3.32Å; V445-V454 WeakPolarHBondContact O-CA 3.1Å; V445-V455 PolarHBondContact N-O 3.32Å; V445-V455 PolarHBondContact O-N 2.89Å; V445-F457 HydrophobicContact CG2-CD2 4.2Å; V445-F457 HydrophobicContact CG2-CE2 4.18Å
446A98.6Very high97.6Very high0 Ų018.2 Ų18.20%011%0.106CC..EExtended strand (participates in β ladder)trans-78.7109.1168.300000109.9P432 A433 G434 V486 V489P432-A446 CarbonylContact C-O 3.39Å; P432-A446 WeakPolarHBondContact CA-O 3.48Å; A433-A446 PolarHBondContact N-O 3.06Å; G434-A446 PolarHBondContact O-N 2.7Å; A446-V486 HydrophobicContact CB-CG1 3.65Å; A446-V489 HydrophobicContact CB-CG1 4.04Å; A446-V489 HydrophobicContact CB-CG2 4.28Å
447D98.4Very high97.7Very high0 Ų018.6 Ų18.60%011%0.107CC..EExtended strand (participates in β ladder)trans-11383.4177.8-176.827.6000108.5F429 C430 N451 S452 R453 V455F429-D447 HydrophobicContact CD1-CB 3.91Å; C430-D447 PolarHBondContact N-OD1 2.81Å; D447-N451 VanDerWaalsContact CG-ND2 3.3Å; D447-N451 CarbonylContact O-C 3.58Å; D447-N451 VanDerWaalsContact O-C 3.25Å; D447-N451 WeakPolarHBondContact O-CB 3.28Å; D447-N451 PolarHBondContact OD1-ND2 3.18Å; D447-N451 PolarHBondContact OD2-ND2 3.04Å; D447-S452 PolarHBondContact O-N 2.85Å; D447-R453 HydrophobicContact CB-CG 4Å; D447-R453 PolarHBondContact N-O 2.79Å; D447-R453 PolarHBondContact O-N 2.89Å; D447-R453 IonicContact OD2-CZ 3.87Å; D447-R453 VanDerWaalsContact OD2-CZ 3.28Å; D447-R453 IonicContact OD2-NE 3.43Å; D447-R453 PolarHBondContact OD2-NE 2.91Å; D447-R453 IonicContact OD2-NH2 3.9Å; D447-R453 PolarHBondContact OD2-NH2 2.82Å; D447-V455 HydrophobicContact CB-CG2 4.37Å
448G96.3Very high97.6Very high2 Ų220.2 Ų20.22%0.02112%0.117CC..  trans-125.2-21.9-159.500000117.7N451 I485 V486G448-N451 CarbonylContact C-O 3.51Å; G448-N451 VanDerWaalsContact CA-O 3.27Å; G448-N451 WeakPolarHBondContact CA-O 3.2Å; G448-I485 WeakPolarHBondContact O-CA 3.27Å; G448-V486 WeakPolarHBondContact CA-O 3.49Å
449Y96.2Very high97.7Very high53 Ų5322.6 Ų22.621%0.20813%0.125CC..SBendtrans-72.6-33.2-174.1-88.5-73.1000113.5W334 H380 K431 A433 I485 H487W334-Y449 AromaticContact CH2-CD1 3.7Å; W334-Y449 HydrophobicContact CH2-CD1 3.7Å; W334-Y449 AromaticContact CH2-CD2 3.72Å; W334-Y449 HydrophobicContact CH2-CD2 3.72Å; W334-Y449 AromaticContact CH2-CE1 3.51Å; W334-Y449 HydrophobicContact CH2-CE1 3.51Å; W334-Y449 AromaticContact CH2-CE2 3.52Å; W334-Y449 HydrophobicContact CH2-CE2 3.52Å; W334-Y449 AromaticContact CH2-CG 3.8Å; W334-Y449 HydrophobicContact CH2-CG 3.8Å; W334-Y449 AromaticContact CH2-CZ 3.4Å; W334-Y449 HydrophobicContact CZ2-CD1 4.27Å; W334-Y449 HydrophobicContact CZ2-CE1 4.24Å; W334-Y449 HydrophobicContact CZ3-CD2 4.29Å; W334-Y449 HydrophobicContact CZ3-CE1 4.02Å; W334-Y449 AromaticContact CZ3-CE2 3.66Å; W334-Y449 HydrophobicContact CZ3-CE2 3.66Å; W334-Y449 AromaticContact CZ3-CZ 3.49Å; W334-Y449 VanDerWaalsContact CZ3-CZ 3.49Å; H380-Y449 AromaticContact CD2-CE2 3.91Å; H380-Y449 AromaticContact CE1-CE2 3.88Å; H380-Y449 AromaticContact NE2-CE2 3.48Å; H380-Y449 WeakPolarHBondContact NE2-CE2 3.39Å; H380-Y449 AromaticContact NE2-CZ 3.68Å; H380-Y449 PolarHBondContact NE2-OH 3.49Å; K431-Y449 HydrophobicContact CB-CD2 4.21Å; K431-Y449 HydrophobicContact CB-CG 4.25Å; K431-Y449 WeakPolarHBondContact O-CD2 3.42Å; A433-Y449 HydrophobicContact CB-CD2 3.92Å; A433-Y449 HydrophobicContact CB-CE2 3.79Å; Y449-I485 HydrophobicContact CD1-CG2 4.3Å; Y449-I485 HydrophobicContact CE1-CG2 4.32Å; Y449-H487 AromaticContact CZ-CD2 3.93Å; Y449-H487 PolarHBondContact OH-CD2 2.79Å; Y449-H487 PolarHBondContact OH-NE2 3.1Å
450C96.5Very high97.8Very high38 Ų3824.1 Ų24.126%0.25713%0.129SC..SBendtrans-116.5-23.4170.7-19.20000112.4N343 C430N343-C450 VanDerWaalsContact CG-SG 3.58Å; C430-C450 VanDerWaalsContact C-SG 3.53Å; C430-C450 HydrophobicContact CB-CB 3.45Å; C430-C450 VanDerWaalsContact CB-CB 3.45Å; C430-C450 WeakPolarHBondContact CB-SG 3.26Å; C430-C450 PolarHBondContact O-SG 2.83Å; C430-C450 WeakPolarHBondContact SG-CB 3.2Å; C430-C450 CovalentContact SG-SG 2.03Å; C430-C450 PolarHBondContact SG-SG 3.36Å
451N96.9Very high97.9Very high18 Ų1821 Ų2110%0.09612%0.115CC..  trans-104.7-176.2178.9-65.9-33.6000109.6G423 N424 D447 G448 R453G423-N451 PolarHBondContact O-ND2 3.08Å; N424-N451 WeakPolarHBondContact CB-OD1 3.14Å; D447-N451 VanDerWaalsContact CG-ND2 3.3Å; D447-N451 CarbonylContact O-C 3.58Å; D447-N451 VanDerWaalsContact O-C 3.25Å; D447-N451 WeakPolarHBondContact O-CB 3.28Å; D447-N451 PolarHBondContact OD1-ND2 3.18Å; D447-N451 PolarHBondContact OD2-ND2 3.04Å; G448-N451 CarbonylContact C-O 3.51Å; G448-N451 VanDerWaalsContact CA-O 3.27Å; G448-N451 WeakPolarHBondContact CA-O 3.2Å; N451-R453 HydrophobicContact CB-CG 4.36Å
452S96.5Very high98Very high10 Ų1025.2 Ų25.27%0.0713%0.134CC..  trans-145.649179.2-620000110.8D447 D468 R482 M483D447-S452 PolarHBondContact O-N 2.85Å; S452-D468 VanDerWaalsContact O-CB 3.27Å; S452-D468 WeakPolarHBondContact O-CB 3.47Å; S452-R482 VanDerWaalsContact OG-CZ 3.23Å; S452-R482 PolarHBondContact OG-NE 3.19Å; S452-R482 PolarHBondContact OG-NH2 2.94Å; S452-M483 WeakPolarHBondContact CB-O 3.42Å; S452-M483 WeakPolarHBondContact O-CE 3.32Å; S452-M483 PolarHBondContact OG-O 3.33Å
453R97.6Very high97.9Very high22 Ų2228.3 Ų28.38%0.08315%0.146CC..EExtended strand (participates in β ladder)trans-136.5156.4-170.566.6-175.4179.7162.63.2111.8N424 D425 S428 D447 N451 V455 F467 D468N424-R453 PolarHBondContact O-NH1 2.8Å; D425-R453 PolarHBondContact O-NH1 2.84Å; D425-R453 PolarHBondContact O-NH2 2.81Å; S428-R453 PolarHBondContact O-NH2 3.13Å; D447-R453 HydrophobicContact CB-CG 4Å; D447-R453 PolarHBondContact N-O 2.79Å; D447-R453 PolarHBondContact O-N 2.89Å; D447-R453 IonicContact OD2-CZ 3.87Å; D447-R453 VanDerWaalsContact OD2-CZ 3.28Å; D447-R453 IonicContact OD2-NE 3.43Å; D447-R453 PolarHBondContact OD2-NE 2.91Å; D447-R453 IonicContact OD2-NH2 3.9Å; D447-R453 PolarHBondContact OD2-NH2 2.82Å; N451-R453 HydrophobicContact CB-CG 4.36Å; R453-V455 HydrophobicContact CG-CG2 3.98Å; R453-F467 WeakPolarHBondContact CA-O 3.45Å; R453-D468 HydrophobicContact CB-CB 4.39Å
454V98.4Very high97.9Very high0 Ų031.5 Ų31.50%017%0.166CC..EExtended strand (participates in β ladder)trans-103.6136.4161.3179.20000108F444 V445 S466 F467 V486 V489 V498 V500F444-V454 HydrophobicContact CB-CG1 4.17Å; F444-V454 HydrophobicContact CD1-CG1 4.23Å; V445-V454 VanDerWaalsContact O-CA 3.32Å; V445-V454 WeakPolarHBondContact O-CA 3.1Å; V454-S466 CarbonylContact O-C 3.59Å; V454-S466 WeakPolarHBondContact O-CA 3.49Å; V454-F467 HydrophobicContact CB-CD2 4.03Å; V454-F467 HydrophobicContact CB-CE1 4.32Å; V454-F467 HydrophobicContact CB-CE2 3.52Å; V454-F467 HydrophobicContact CB-CZ 3.69Å; V454-F467 HydrophobicContact CG1-CE1 4.1Å; V454-F467 HydrophobicContact CG1-CE2 3.77Å; V454-F467 HydrophobicContact CG1-CZ 3.43Å; V454-F467 VanDerWaalsContact CG1-CZ 3.43Å; V454-F467 HydrophobicContact CG2-CE2 4.18Å; V454-F467 PolarHBondContact N-O 2.87Å; V454-F467 PolarHBondContact O-N 3.47Å; V454-V486 HydrophobicContact CG2-CG1 4.12Å; V454-V489 HydrophobicContact CG1-CG1 4.42Å; V454-V489 HydrophobicContact CG2-CG1 4.04Å; V454-V498 HydrophobicContact CG1-CG1 4.49Å; V454-V500 HydrophobicContact CG2-CG1 4.06Å; V454-V500 HydrophobicContact CG2-CG2 3.67Å
455V98.4Very high97.8Very high2 Ų235.1 Ų35.11%0.01218%0.181CC..EExtended strand (participates in β ladder)trans-115.9130.3178.6-165.80000109.6F429 F444 V445 D447 R453 F457 F463F429-V455 HydrophobicContact CE1-CB 4.15Å; F429-V455 HydrophobicContact CE1-CG2 4Å; F444-V455 CarbonylContact C-O 3.59Å; F444-V455 WeakPolarHBondContact CA-O 3.26Å; V445-V455 PolarHBondContact N-O 3.32Å; V445-V455 PolarHBondContact O-N 2.89Å; D447-V455 HydrophobicContact CB-CG2 4.37Å; R453-V455 HydrophobicContact CG-CG2 3.98Å; V455-F457 HydrophobicContact CB-CE2 3.71Å; V455-F457 HydrophobicContact CB-CZ 4.32Å; V455-F457 HydrophobicContact CG1-CD2 4.12Å; V455-F457 HydrophobicContact CG1-CE1 4.5Å; V455-F457 HydrophobicContact CG1-CE2 3.29Å; V455-F457 HydrophobicContact CG1-CZ 3.52Å; V455-F463 HydrophobicContact CG1-CD2 3.8Å; V455-F463 HydrophobicContact CG1-CE2 3.72Å
456K98.5Very high97.7Very high23 Ų2337.6 Ų37.610%0.120%0.199CC..EExtended strand (participates in β ladder)trans-100.9132.3178-175.4-178.5-177.4173.90110.5S442 V443 F444 V464 K465 F467 F513S442-K456 VanDerWaalsContact OG-CE 3.29Å; S442-K456 WeakPolarHBondContact OG-CE 3.28Å; V443-K456 CarbonylContact O-C 3.56Å; V443-K456 VanDerWaalsContact O-CA 3.28Å; V443-K456 WeakPolarHBondContact O-CA 3.39Å; F444-K456 HydrophobicContact CD1-CB 4.09Å; F444-K456 HydrophobicContact CD1-CG 4.15Å; F444-K456 HydrophobicContact CE1-CB 4.03Å; F444-K456 HydrophobicContact CE1-CD 3.77Å; F444-K456 HydrophobicContact CE1-CG 3.76Å; F444-K456 HydrophobicContact CZ-CD 4.12Å; F444-K456 HydrophobicContact CZ-CG 4.29Å; K456-V464 HydrophobicContact CB-CB 4.3Å; K456-V464 HydrophobicContact CD-CB 4.24Å; K456-V464 HydrophobicContact CD-CG1 4.06Å; K456-V464 HydrophobicContact CG-CB 4.07Å; K456-V464 HydrophobicContact CG-CG1 4.44Å; K456-V464 HydrophobicContact CG-CG2 4.41Å; K456-V464 WeakPolarHBondContact O-CB 3.29Å; K456-V464 PolarHBondContact O-N 3.48Å; K456-K465 HydrophobicContact CB-CG 4.21Å; K456-K465 PolarHBondContact N-O 3.33Å; K456-K465 PolarHBondContact O-N 3.11Å; K456-F467 HydrophobicContact CB-CE1 4.3Å; K456-F513 PolarHBondContact NZ-O 2.89Å
457F98.7Very high97.5Very high9 Ų938.1 Ų38.14%0.03920%0.201CC..EExtended strand (participates in β ladder)trans-125.2163.4172.8-61.2-96.1000111L416 F429 V443 V445 V455 G461 N462 F463L416-F457 HydrophobicContact CD1-CB 4.49Å; L416-F457 HydrophobicContact CD1-CD1 4.04Å; L416-F457 HydrophobicContact CD1-CD2 3.86Å; L416-F457 HydrophobicContact CD1-CE1 4.23Å; L416-F457 HydrophobicContact CD1-CE2 4.04Å; L416-F457 HydrophobicContact CD1-CG 3.87Å; L416-F457 HydrophobicContact CD1-CZ 4.24Å; L416-F457 HydrophobicContact CD2-CD1 4.01Å; L416-F457 HydrophobicContact CD2-CE1 4.13Å; F429-F457 HydrophobicContact CE1-CE2 4.04Å; F429-F457 HydrophobicContact CE1-CZ 4.13Å; F429-F457 HydrophobicContact CE2-CZ 4.41Å; F429-F457 AromaticContact CZ-CE2 3.53Å; F429-F457 HydrophobicContact CZ-CE2 3.53Å; F429-F457 AromaticContact CZ-CZ 3.5Å; F429-F457 HydrophobicContact CZ-CZ 3.5Å; V443-F457 HydrophobicContact CB-CB 4.23Å; V443-F457 PolarHBondContact N-O 2.94Å; V443-F457 PolarHBondContact O-N 3.24Å; V445-F457 HydrophobicContact CG2-CD2 4.2Å; V445-F457 HydrophobicContact CG2-CE2 4.18Å; V455-F457 HydrophobicContact CB-CE2 3.71Å; V455-F457 HydrophobicContact CB-CZ 4.32Å; V455-F457 HydrophobicContact CG1-CD2 4.12Å; V455-F457 HydrophobicContact CG1-CE1 4.5Å; V455-F457 HydrophobicContact CG1-CE2 3.29Å; V455-F457 HydrophobicContact CG1-CZ 3.52Å; F457-G461 WeakPolarHBondContact CD1-O 3.29Å; F457-N462 CarbonylContact C-O 3.5Å; F457-N462 WeakPolarHBondContact CA-O 3.4Å; F457-N462 WeakPolarHBondContact CB-O 3.25Å; F457-F463 HydrophobicContact CD1-CB 4.22Å; F457-F463 HydrophobicContact CE1-CB 4.01Å; F457-F463 HydrophobicContact CE1-CD2 4.26Å; F457-F463 HydrophobicContact CZ-CD2 4.41Å
458T98.4Very high97.3Very high48 Ų4840.3 Ų40.329%0.29421%0.213SC..  trans-75.3166.5161.871.40000110.4D460 G461 N462 V464T458-D460 PolarHBondContact O-N 2.88Å; T458-G461 PolarHBondContact O-N 3.35Å; T458-N462 HydrophobicContact CG2-CB 4.15Å; T458-N462 PolarHBondContact N-O 3.01Å; T458-N462 WeakPolarHBondContact OG1-CB 3.41Å; T458-N462 PolarHBondContact OG1-N 2.67Å; T458-N462 VanDerWaalsContact OG1-N 3.13Å; T458-V464 HydrophobicContact CG2-CG2 3.79Å
459Y98.3Very high97.1Very high54 Ų5440.7 Ų40.721%0.21221%0.214CC..THydrogen-bonded Turntrans-59.1-28.5177.8-161.6-118.6000113.8D385 R389 W391 V437 G441 V443 G461D385-Y459 WeakPolarHBondContact OD2-CE2 3.31Å; D385-Y459 PolarHBondContact OD2-OH 2.81Å; R389-Y459 WeakPolarHBondContact CB-OH 3.46Å; R389-Y459 WeakPolarHBondContact CD-OH 3.42Å; R389-Y459 PolarHBondContact NH1-O 2.85Å; W391-Y459 AromaticContact CZ2-CD2 3.91Å; W391-Y459 HydrophobicContact CZ2-CD2 3.91Å; W391-Y459 AromaticContact CZ2-CE2 3.8Å; W391-Y459 HydrophobicContact CZ2-CE2 3.8Å; V437-Y459 HydrophobicContact CG1-CD2 4.01Å; V437-Y459 HydrophobicContact CG1-CE2 3.99Å; G441-Y459 WeakPolarHBondContact O-CA 3.34Å; G441-Y459 WeakPolarHBondContact O-CB 3.46Å; G441-Y459 PolarHBondContact O-N 2.75Å; V443-Y459 HydrophobicContact CG2-CD2 4.39Å; Y459-G461 VanDerWaalsContact C-N 3.29Å
460D98.2Very high96.5Very high120 Ų12043 Ų4364%0.64224%0.238SC*.THydrogen-bonded Turntrans-87.63.8176.7-54.2-43.8000113.2V414 T458V414-D460 VanDerWaalsContact CG2-C 3.49Å; V414-D460 VanDerWaalsContact CG2-O 3.31Å; V414-D460 WeakPolarHBondContact CG2-O 3.37Å; T458-D460 PolarHBondContact O-N 2.88Å
461G97.9Very high95.3Very high13 Ų1345.4 Ų45.413%0.13426%0.256CS..  trans88.612.8173.700000116L416 F457 T458 Y459L416-G461 VanDerWaalsContact CD2-O 3.25Å; L416-G461 WeakPolarHBondContact CD2-O 3.42Å; F457-G461 WeakPolarHBondContact CD1-O 3.29Å; T458-G461 PolarHBondContact O-N 3.35Å; Y459-G461 VanDerWaalsContact C-N 3.29Å
462N98.3Very high94.1Very high105 Ų10547.3 Ų47.356%0.56126%0.264SS*.  trans-77.2132.8174.4-64.9-52.7000110.4F457 T458 V464F457-N462 CarbonylContact C-O 3.5Å; F457-N462 WeakPolarHBondContact CA-O 3.4Å; F457-N462 WeakPolarHBondContact CB-O 3.25Å; T458-N462 HydrophobicContact CG2-CB 4.15Å; T458-N462 PolarHBondContact N-O 3.01Å; T458-N462 WeakPolarHBondContact OG1-CB 3.41Å; T458-N462 PolarHBondContact OG1-N 2.67Å; T458-N462 VanDerWaalsContact OG1-N 3.13Å; N462-V464 PolarHBondContact O-N 2.86Å
463F98.2Very high92.6Very high77 Ų7752.1 Ų52.134%0.33830%0.297SS..EExtended strand (participates in β ladder)trans-62135176172.8-95.2000111.1V426 V455 F457 K465V426-F463 HydrophobicContact CG1-CB 3.82Å; V426-F463 HydrophobicContact CG1-CD1 3.47Å; V426-F463 VanDerWaalsContact CG1-CD1 3.47Å; V426-F463 HydrophobicContact CG1-CD2 3.64Å; V426-F463 HydrophobicContact CG1-CE1 3.78Å; V426-F463 HydrophobicContact CG1-CE2 3.93Å; V426-F463 HydrophobicContact CG1-CG 3.37Å; V426-F463 HydrophobicContact CG1-CZ 3.98Å; V426-F463 HydrophobicContact CG2-CE1 4.3Å; V426-F463 HydrophobicContact CG2-CZ 4.13Å; V455-F463 HydrophobicContact CG1-CD2 3.8Å; V455-F463 HydrophobicContact CG1-CE2 3.72Å; F457-F463 HydrophobicContact CD1-CB 4.22Å; F457-F463 HydrophobicContact CE1-CB 4.01Å; F457-F463 HydrophobicContact CE1-CD2 4.26Å; F457-F463 HydrophobicContact CZ-CD2 4.41Å; F463-K465 VanDerWaalsContact CE2-C 3.46Å; F463-K465 VanDerWaalsContact CZ-C 3.48Å
464V98Very high90.8Very high68 Ų6851.3 Ų51.341%0.41230%0.296SS..EExtended strand (participates in β ladder)trans-108.1-57.3173.4-178.50000110.2K456 T458 N462K456-V464 HydrophobicContact CB-CB 4.3Å; K456-V464 HydrophobicContact CD-CB 4.24Å; K456-V464 HydrophobicContact CD-CG1 4.06Å; K456-V464 HydrophobicContact CG-CB 4.07Å; K456-V464 HydrophobicContact CG-CG1 4.44Å; K456-V464 HydrophobicContact CG-CG2 4.41Å; K456-V464 WeakPolarHBondContact O-CB 3.29Å; K456-V464 PolarHBondContact O-N 3.48Å; T458-V464 HydrophobicContact CG2-CG2 3.79Å; N462-V464 PolarHBondContact O-N 2.86Å
465K96.3Very high88.8Confident75 Ų7555.8 Ų55.833%0.32633%0.325SS..EExtended strand (participates in β ladder)trans-167.1161.9178.262.2178.4-67.2172.60112.3K456 F463 F467 N514K456-K465 HydrophobicContact CB-CG 4.21Å; K456-K465 PolarHBondContact N-O 3.33Å; K456-K465 PolarHBondContact O-N 3.11Å; F463-K465 VanDerWaalsContact CE2-C 3.46Å; F463-K465 VanDerWaalsContact CZ-C 3.48Å; K465-F467 HydrophobicContact CD-CD1 4.42Å; K465-F467 HydrophobicContact CG-CD1 4.26Å; K465-N514 WeakPolarHBondContact CD-O 3.21Å; K465-N514 VanDerWaalsContact CE-O 3.32Å; K465-N514 WeakPolarHBondContact CE-O 3.49Å; K465-N514 PolarHBondContact NZ-O 3.03Å
466S96.6Very high86.9Confident53 Ų5364.7 Ų64.737%0.37137%0.369SS..EExtended strand (participates in β ladder)trans-110.9151.6161.757.50000110.6V454V454-S466 CarbonylContact O-C 3.59Å; V454-S466 WeakPolarHBondContact O-CA 3.49Å
467F95.1Very high84.8Confident11 Ų1166.5 Ų66.55%0.04840%0.395CS..EExtended strand (participates in β ladder)trans-145.4149.2174.949.6-86.4000111.6F444 R453 V454 K456 K465 F511F444-F467 HydrophobicContact CD1-CE1 4.35Å; F444-F467 HydrophobicContact CD1-CZ 4.03Å; F444-F467 HydrophobicContact CE1-CE1 4.36Å; F444-F467 HydrophobicContact CE1-CZ 4.18Å; R453-F467 WeakPolarHBondContact CA-O 3.45Å; V454-F467 HydrophobicContact CB-CD2 4.03Å; V454-F467 HydrophobicContact CB-CE1 4.32Å; V454-F467 HydrophobicContact CB-CE2 3.52Å; V454-F467 HydrophobicContact CB-CZ 3.69Å; V454-F467 HydrophobicContact CG1-CE1 4.1Å; V454-F467 HydrophobicContact CG1-CE2 3.77Å; V454-F467 HydrophobicContact CG1-CZ 3.43Å; V454-F467 VanDerWaalsContact CG1-CZ 3.43Å; V454-F467 HydrophobicContact CG2-CE2 4.18Å; V454-F467 PolarHBondContact N-O 2.87Å; V454-F467 PolarHBondContact O-N 3.47Å; K456-F467 HydrophobicContact CB-CE1 4.3Å; K465-F467 HydrophobicContact CD-CD1 4.42Å; K465-F467 HydrophobicContact CG-CD1 4.26Å; F467-F511 HydrophobicContact CD2-CB 4.28Å; F467-F511 AromaticContact CD2-CD1 3.71Å; F467-F511 HydrophobicContact CD2-CD1 3.71Å; F467-F511 AromaticContact CD2-CD2 3.87Å; F467-F511 HydrophobicContact CD2-CD2 3.87Å; F467-F511 AromaticContact CD2-CE1 3.93Å; F467-F511 HydrophobicContact CD2-CE1 3.93Å; F467-F511 HydrophobicContact CD2-CE2 4.06Å; F467-F511 AromaticContact CD2-CG 3.68Å; F467-F511 HydrophobicContact CD2-CG 3.68Å; F467-F511 HydrophobicContact CD2-CZ 4.1Å; F467-F511 HydrophobicContact CE2-CB 3.82Å; F467-F511 HydrophobicContact CE2-CD1 4.1Å; F467-F511 AromaticContact CE2-CD2 3.62Å; F467-F511 HydrophobicContact CE2-CD2 3.62Å; F467-F511 HydrophobicContact CE2-CE2 4.17Å; F467-F511 AromaticContact CE2-CG 3.57Å; F467-F511 HydrophobicContact CE2-CG 3.57Å
468D94.1Very high83.1Confident46 Ų4672.1 Ų72.125%0.24642%0.421CS..  trans-149.2-169.6179.464.426.5000110.1S452 R453 S470 Q472 M483S452-D468 VanDerWaalsContact O-CB 3.27Å; S452-D468 WeakPolarHBondContact O-CB 3.47Å; R453-D468 HydrophobicContact CB-CB 4.39Å; D468-S470 VanDerWaalsContact CG-OG 3.29Å; D468-S470 WeakPolarHBondContact OD1-CB 3.32Å; D468-S470 PolarHBondContact OD1-N 3.36Å; D468-S470 PolarHBondContact OD1-OG 2.84Å; D468-S470 PolarHBondContact OD2-OG 2.98Å; D468-Q472 WeakPolarHBondContact O-CG 3.17Å; D468-M483 HydrophobicContact CB-CE 4.11Å
469L91.5Very high81.6Confident10 Ų1079.2 Ų79.25%0.05245%0.451CS..SBendtrans-92.9-2.3177.2-66.6-178.9000114.4S471 Q472 L480 G481 M483 V509 F511 L517L469-S471 VanDerWaalsContact C-N 3.3Å; L469-S471 PolarHBondContact O-N 3.29Å; L469-Q472 PolarHBondContact O-N 2.94Å; L469-L480 HydrophobicContact CD1-CB 4.13Å; L469-L480 HydrophobicContact CD2-CD1 3.95Å; L469-G481 WeakPolarHBondContact CD1-O 3.35Å; L469-M483 HydrophobicContact CD1-CG 3.61Å; L469-M483 HydrophobicContact CD1-SD 4.44Å; L469-M483 HydrophobicContact CG-CG 3.87Å; L469-M483 HydrophobicContact CG-SD 4.29Å; L469-V509 HydrophobicContact CD1-CG1 4.33Å; L469-V509 HydrophobicContact CD1-CG2 4.09Å; L469-V509 HydrophobicContact CD2-CG1 3.87Å; L469-V509 HydrophobicContact CG-CG1 4.35Å; L469-F511 HydrophobicContact CD2-CE1 4.3Å; L469-F511 HydrophobicContact CD2-CZ 3.96Å; L469-F511 HydrophobicContact CG-CZ 4.49Å; L469-L517 HydrophobicContact CD2-CD1 3.88Å; L469-L517 HydrophobicContact CD2-CD2 4.15Å
470S83.4Confident80.9Confident102 Ų10277.6 Ų77.671%0.71345%0.446SS*.THydrogen-bonded Turntrans-67.9-30.9-175.170.70000113.2D468D468-S470 VanDerWaalsContact CG-OG 3.29Å; D468-S470 WeakPolarHBondContact OD1-CB 3.32Å; D468-S470 PolarHBondContact OD1-N 3.36Å; D468-S470 PolarHBondContact OD1-OG 2.84Å; D468-S470 PolarHBondContact OD2-OG 2.98Å
471S71.5Confident80.3Confident88 Ų8874.2 Ų74.262%0.61544%0.439SS*.THydrogen-bonded Turntrans-99.44-17959.90000113.9L469L469-S471 VanDerWaalsContact C-N 3.3Å; L469-S471 PolarHBondContact O-N 3.29Å
472Q72.4Confident80.1Confident57 Ų5781.5 Ų81.527%0.26646%0.462SS..  trans-111128.3-171-55.9-63.6-59.700110.6D468 L469 L517D468-Q472 WeakPolarHBondContact O-CG 3.17Å; L469-Q472 PolarHBondContact O-N 2.94Å; Q472-L517 HydrophobicContact CB-CB 4.34Å; Q472-L517 HydrophobicContact CB-CD2 4.19Å; Q472-L517 HydrophobicContact CG-CB 4.17Å
473S64.9Low79.9Confident111 Ų11176.6 Ų76.678%0.77644%0.436SS*.PPolyproline II helixtrans-87.9130.7168.8-51.90000109.6
474G59.6Low79.8Confident6 Ų676.8 Ų76.86%0.06244%0.441CS..PPolyproline II helixtrans-64.1160.4173.400000112.1M476 G477 Q478G474-M476 PolarHBondContact O-N 3.31Å; G474-G477 PolarHBondContact O-N 3.05Å; G474-Q478 PolarHBondContact N-O 2.83Å
475P57.4Low79.8Confident94 Ų9474.7 Ų74.761%0.6143%0.427SS*.G310 helixtrans-51.6127.4168.1-21.131.4000109.5G477P475-G477 VanDerWaalsContact C-N 3.3Å; P475-G477 PolarHBondContact O-N 2.88Å
476M56.7Low79.8Confident188 Ų18871.1 Ų71.193%0.92641%0.411SS*.G310 helixtrans62.624.7-177.6-49.6-166.7-65.700115.9G474 Q478G474-M476 PolarHBondContact O-N 3.31Å; M476-Q478 PolarHBondContact O-N 2.82Å
477G56.4Low79.9Confident62 Ų6268.9 Ų68.964%0.63940%0.395SS*.G310 helixtrans78.915.6172.400000115G474 P475 Q479G474-G477 PolarHBondContact O-N 3.05Å; P475-G477 VanDerWaalsContact C-N 3.3Å; P475-G477 PolarHBondContact O-N 2.88Å; G477-Q479 PolarHBondContact O-N 2.65Å
478Q61.3Low80.1Confident127 Ų12769.8 Ų69.859%0.59340%0.401SS*.  trans-59.3129.1171.4-76.5-179.6-400110.7G474 M476 L480G474-Q478 PolarHBondContact N-O 2.83Å; M476-Q478 PolarHBondContact O-N 2.82Å; Q478-L480 PolarHBondContact O-N 2.82Å; Q478-L480 VanDerWaalsContact O-N 3.11Å
479Q67.6Low80.3Confident197 Ų19767.8 Ų67.892%0.92139%0.39SS*.  trans-66.5108.7166.1-76.9-169.9-18.300108.2G477 G481G477-Q479 PolarHBondContact O-N 2.65Å; Q479-G481 PolarHBondContact O-N 3.33Å
480L83.2Confident80.6Confident20 Ų2067.9 Ų67.911%0.10539%0.391CS..  trans-73.5-19.9179.6-58.2176.2000111.8L469 Q478 R507 L517 V520L469-L480 HydrophobicContact CD1-CB 4.13Å; L469-L480 HydrophobicContact CD2-CD1 3.95Å; Q478-L480 PolarHBondContact O-N 2.82Å; Q478-L480 VanDerWaalsContact O-N 3.11Å; L480-R507 PolarHBondContact O-NH1 2.8Å; L480-R507 PolarHBondContact O-NH2 2.76Å; L480-L517 HydrophobicContact CD1-CD2 3.25Å; L480-V520 HydrophobicContact CD1-CG2 4.36Å; L480-V520 HydrophobicContact CD2-CG2 3.98Å
481G86.9Confident81.4Confident49 Ų4963.6 Ų63.651%0.50536%0.36SS..  trans67.7155.1-169.800000112.2L469 Q479 R507L469-G481 WeakPolarHBondContact CD1-O 3.35Å; Q479-G481 PolarHBondContact O-N 3.33Å; G481-R507 PolarHBondContact O-NH2 2.83Å
482R92.2Very high82.6Confident165 Ų16559.4 Ų59.462%0.62333%0.331SS*.  trans-65.1145.6174.3-175.9-179.7163.1177.4-6.4109.4S452 N505S452-R482 VanDerWaalsContact OG-CZ 3.23Å; S452-R482 PolarHBondContact OG-NE 3.19Å; S452-R482 PolarHBondContact OG-NH2 2.94Å; R482-N505 PolarHBondContact O-ND2 3.38Å; R482-N505 VanDerWaalsContact O-ND2 3.1Å
483M95.7Very high83.6Confident2 Ų258.4 Ų58.41%0.0133%0.328CS..  trans-65.3138.5170-62.6-177.9-65.400109.8S452 D468 L469 V486 V500 D502 V509 F511S452-M483 WeakPolarHBondContact CB-O 3.42Å; S452-M483 WeakPolarHBondContact O-CE 3.32Å; S452-M483 PolarHBondContact OG-O 3.33Å; D468-M483 HydrophobicContact CB-CE 4.11Å; L469-M483 HydrophobicContact CD1-CG 3.61Å; L469-M483 HydrophobicContact CD1-SD 4.44Å; L469-M483 HydrophobicContact CG-CG 3.87Å; L469-M483 HydrophobicContact CG-SD 4.29Å; M483-V486 HydrophobicContact CB-CG2 3.76Å; M483-V486 HydrophobicContact CE-CG2 3.79Å; M483-V486 HydrophobicContact CG-CG2 4.46Å; M483-V486 HydrophobicContact SD-CG2 3.98Å; M483-V500 HydrophobicContact SD-CG1 4.24Å; M483-D502 WeakPolarHBondContact CA-OD1 3.29Å; M483-D502 WeakPolarHBondContact CA-OD2 3.43Å; M483-D502 HydrophobicContact CG-CB 4.5Å; M483-V509 HydrophobicContact CG-CG2 4.15Å; M483-V509 HydrophobicContact SD-CB 4.11Å; M483-V509 HydrophobicContact SD-CG1 4.24Å; M483-V509 HydrophobicContact SD-CG2 4.01Å; M483-F511 HydrophobicContact CE-CZ 4.43Å; M483-F511 HydrophobicContact SD-CE2 4.22Å; M483-F511 HydrophobicContact SD-CZ 4.38Å
484D95.3Very high85Confident81 Ų8157.7 Ų57.743%0.43332%0.316SS..SBendtrans-121.7111.4-177.8-1689.6000109.8D502 R503 E504 N505D484-D502 PolarHBondContact N-OD1 2.96Å; D484-R503 PolarHBondContact O-N 2.9Å; D484-E504 HydrophobicContact CB-CB 4.01Å; D484-E504 PolarHBondContact O-N 3.25Å; D484-N505 PolarHBondContact N-ND2 3.38Å
485I97Very high86.7Confident24 Ų2461 Ų6112%0.12333%0.329CS..  trans54.484.8-167.6-50.1-177.1000112G448 Y449 H487 R503 E504G448-I485 WeakPolarHBondContact O-CA 3.27Å; Y449-I485 HydrophobicContact CD1-CG2 4.3Å; Y449-I485 HydrophobicContact CE1-CG2 4.32Å; I485-H487 VanDerWaalsContact C-N 3.3Å; I485-H487 HydrophobicContact CG2-CB 4.13Å; I485-H487 PolarHBondContact O-N 2.78Å; I485-R503 HydrophobicContact CB-CB 4.12Å; I485-R503 HydrophobicContact CG2-CB 4.23Å; I485-R503 WeakPolarHBondContact O-CB 3.48Å; I485-R503 PolarHBondContact O-N 2.84Å; I485-E504 HydrophobicContact CB-CG 4.3Å; I485-E504 HydrophobicContact CD1-CG 3.74Å; I485-E504 HydrophobicContact CG1-CG 4.02Å
486V98Very high88.6Confident0 Ų063.2 Ų63.20%033%0.325CS..EExtended strand (participates in β ladder)trans-67.690.7164.5177.30000108.4A446 G448 V454 M483 V500A446-V486 HydrophobicContact CB-CG1 3.65Å; G448-V486 WeakPolarHBondContact CA-O 3.49Å; V454-V486 HydrophobicContact CG2-CG1 4.12Å; M483-V486 HydrophobicContact CB-CG2 3.76Å; M483-V486 HydrophobicContact CE-CG2 3.79Å; M483-V486 HydrophobicContact CG-CG2 4.46Å; M483-V486 HydrophobicContact SD-CG2 3.98Å; V486-V500 HydrophobicContact CB-CG1 4.37Å; V486-V500 HydrophobicContact CG1-CG1 3.45Å; V486-V500 VanDerWaalsContact CG1-CG1 3.45Å; V486-V500 HydrophobicContact CG2-CG1 4.28Å
487H98.2Very high90.5Very high6 Ų654.8 Ų54.83%0.02828%0.283CS..EExtended strand (participates in β ladder)trans-89.1-34.7-166-166.8-92.1000113H380 A433 Y449 I485 A501 R503 Y531 H585H380-H487 AromaticContact CE1-CE1 3.84Å; H380-H487 AromaticContact CE1-NE2 3.83Å; H380-H487 AromaticContact NE2-NE2 3.82Å; A433-H487 CarbonylContact C-O 3.51Å; A433-H487 WeakPolarHBondContact CB-O 3.36Å; Y449-H487 AromaticContact CZ-CD2 3.93Å; Y449-H487 PolarHBondContact OH-CD2 2.79Å; Y449-H487 PolarHBondContact OH-NE2 3.1Å; I485-H487 VanDerWaalsContact C-N 3.3Å; I485-H487 HydrophobicContact CG2-CB 4.13Å; I485-H487 PolarHBondContact O-N 2.78Å; H487-A501 PolarHBondContact N-O 3.09Å; H487-A501 VanDerWaalsContact N-O 3.08Å; H487-R503 HydrophobicContact CB-CB 3.89Å; H487-R503 HydrophobicContact CB-CG 4.47Å; H487-Y531 AromaticContact CE1-CD1 3.83Å; H487-Y531 PolarHBondContact CE1-O 3.39Å; H487-Y531 PolarHBondContact ND1-O 3.38Å; H487-Y531 AromaticContact NE2-CD1 3.86Å; H487-H585 AromaticContact CE1-CD2 3.85Å; H487-H585 AromaticContact CE1-CE1 3.77Å; H487-H585 AromaticContact CE1-NE2 3.43Å; H487-H585 PolarHBondContact CE1-NE2 3.23Å; H487-H585 AromaticContact NE2-CD2 3.95Å; H487-H585 AromaticContact NE2-NE2 3.41Å; H487-H585 PolarHBondContact NE2-NE2 3.46Å
488D98.5Very high92.5Very high31 Ų3151.9 Ų51.917%0.16625%0.253CS..EExtended strand (participates in β ladder)trans-149.3156.3-175.3-167.822.6000111.5A501 A532 A533D488-A501 HydrophobicContact CB-CB 3.97Å; D488-A501 PolarHBondContact O-N 2.77Å; D488-A532 WeakPolarHBondContact OD2-CA 3.21Å; D488-A533 PolarHBondContact OD2-N 2.84Å; D488-A533 VanDerWaalsContact OD2-N 3.15Å
489V98.6Very high94.3Very high4 Ų445.8 Ų45.82%0.02423%0.225CC..EExtended strand (participates in β ladder)trans-134.3132.2174.2-75.20000110.3A436 A446 V454 V498 I499 V500A436-V489 HydrophobicContact CB-CG2 4.16Å; A436-V489 WeakPolarHBondContact CB-O 3.35Å; A446-V489 HydrophobicContact CB-CG1 4.04Å; A446-V489 HydrophobicContact CB-CG2 4.28Å; V454-V489 HydrophobicContact CG1-CG1 4.42Å; V454-V489 HydrophobicContact CG2-CG1 4.04Å; V489-V498 HydrophobicContact CB-CG1 4.43Å; V489-V498 HydrophobicContact CG1-CG1 4.24Å; V489-I499 WeakPolarHBondContact CA-O 3.5Å; V489-V500 HydrophobicContact CG1-CG1 4.39Å; V489-V500 HydrophobicContact CG1-CG2 4.21Å
490T98.5Very high95.8Very high11 Ų1136.4 Ų36.47%0.06718%0.181CC..EExtended strand (participates in β ladder)trans-128.7162169.6-161.20000110.2I499 A533 Y535T490-I499 HydrophobicContact CG2-CB 3.79Å; T490-I499 HydrophobicContact CG2-CD1 4.04Å; T490-I499 HydrophobicContact CG2-CG1 4.49Å; T490-I499 HydrophobicContact CG2-CG2 4.2Å; T490-I499 PolarHBondContact N-O 3Å; T490-I499 PolarHBondContact O-N 3.02Å; T490-A533 WeakPolarHBondContact CB-O 3.37Å; T490-A533 HydrophobicContact CG2-CB 3.97Å; T490-A533 WeakPolarHBondContact CG2-O 3.43Å; T490-Y535 PolarHBondContact OG1-N 3.4Å
491L98.4Very high96.5Very high12 Ų1235.5 Ų35.56%0.06318%0.176CC..EExtended strand (participates in β ladder)trans-120.6120.9-171.1-53.7178000109.5A436 V437 A438 F444 T493 E497 V498 F513 Y535A436-L491 HydrophobicContact CB-CD1 3.9Å; A436-L491 HydrophobicContact CB-CD2 4.26Å; A436-L491 HydrophobicContact CB-CG 3.75Å; V437-L491 VanDerWaalsContact C-CD1 3.4Å; A438-L491 HydrophobicContact CB-CD1 3.86Å; A438-L491 VanDerWaalsContact N-CD1 3.33Å; F444-L491 HydrophobicContact CD2-CD1 4.14Å; F444-L491 HydrophobicContact CD2-CD2 3.59Å; F444-L491 HydrophobicContact CE2-CD1 4.48Å; F444-L491 HydrophobicContact CE2-CD2 4.03Å; F444-L491 HydrophobicContact CG-CD2 4.27Å; L491-T493 HydrophobicContact CB-CG2 4.34Å; L491-T493 PolarHBondContact O-N 2.96Å; L491-E497 WeakPolarHBondContact CA-O 3.48Å; L491-V498 HydrophobicContact CD2-CB 4.26Å; L491-V498 HydrophobicContact CD2-CG1 4.08Å; L491-V498 HydrophobicContact CD2-CG2 3.97Å; L491-F513 HydrophobicContact CB-CE1 4.46Å; L491-F513 HydrophobicContact CB-CZ 4.46Å; L491-F513 HydrophobicContact CD2-CE1 4.09Å; L491-Y535 WeakPolarHBondContact O-CD1 3.2Å
492N97.3Very high97Very high0 Ų033.1 Ų33.10%015%0.152CC..EExtended strand (participates in β ladder)trans-83.996.9162.1177.7-24.1000107.2D494 K495 R496 E497 I499 Y535 A564N492-D494 PolarHBondContact OD1-N 3.15Å; N492-K495 PolarHBondContact O-N 2.94Å; N492-K495 PolarHBondContact OD1-N 2.8Å; N492-K495 VanDerWaalsContact OD1-N 3.12Å; N492-R496 WeakPolarHBondContact O-CA 3.45Å; N492-R496 PolarHBondContact O-N 2.93Å; N492-E497 HydrophobicContact CB-CB 4.2Å; N492-E497 PolarHBondContact N-O 2.84Å; N492-E497 PolarHBondContact O-N 2.77Å; N492-I499 HydrophobicContact CB-CD1 3.93Å; N492-Y535 HydrophobicContact CB-CD1 4.5Å; N492-Y535 HydrophobicContact CB-CD2 4.37Å; N492-Y535 HydrophobicContact CB-CE2 4.48Å; N492-Y535 HydrophobicContact CB-CG 4.37Å; N492-A564 PolarHBondContact ND2-O 2.88Å
493T94.6Very high97.2Very high36 Ų3626.4 Ų26.422%0.22113%0.126CC..THydrogen-bonded Turntrans-69.6-31.8-173.743.20000112.9P439 L491 K495 R496P439-T493 HydrophobicContact CG-CG2 3.95Å; L491-T493 HydrophobicContact CB-CG2 4.34Å; L491-T493 PolarHBondContact O-N 2.96Å; T493-K495 VanDerWaalsContact C-N 3.3Å; T493-K495 PolarHBondContact O-N 3.02Å; T493-R496 PolarHBondContact O-N 2.95Å
494D92.6Very high97.2Very high97 Ų9728.1 Ų28.152%0.51913%0.134SC..THydrogen-bonded Turntrans-62.4-39.8178-65.1-9.2000111.4N492 Y535N492-D494 PolarHBondContact OD1-N 3.15Å; D494-Y535 VanDerWaalsContact CG-OH 3.29Å; D494-Y535 PolarHBondContact OD2-OH 2.93Å
495K95.2Very high97.2Very high76 Ų7627.2 Ų27.233%0.3313%0.13SC..THydrogen-bonded Turntrans-97.9-3.1-179.1-63.5178.768.3-149.30113.7N492 T493 E497 S565N492-K495 PolarHBondContact O-N 2.94Å; N492-K495 PolarHBondContact OD1-N 2.8Å; N492-K495 VanDerWaalsContact OD1-N 3.12Å; T493-K495 VanDerWaalsContact C-N 3.3Å; T493-K495 PolarHBondContact O-N 3.02Å; K495-E497 VanDerWaalsContact C-N 3.28Å; K495-E497 HydrophobicContact CB-CB 4.41Å; K495-E497 HydrophobicContact CB-CG 3.84Å; K495-E497 WeakPolarHBondContact CE-OE1 3.4Å; K495-E497 WeakPolarHBondContact CE-OE2 3.38Å; K495-E497 IonicContact NZ-OE1 2.75Å; K495-E497 PolarHBondContact NZ-OE1 2.93Å; K495-E497 IonicContact NZ-OE2 3.45Å; K495-E497 PolarHBondContact NZ-OE2 2.85Å; K495-E497 PolarHBondContact O-N 2.8Å; K495-S565 PolarHBondContact NZ-O 2.94Å
496R97.3Very high97.1Very high139 Ų13927.3 Ų27.353%0.52513%0.134SC..THydrogen-bonded Turntrans51.148.6-171.5-56.5-175.770.5-172.25.8111.8D440 N492 T493 N512 F513D440-R496 IonicContact OD2-CZ 2.95Å; D440-R496 IonicContact OD2-NH2 3.96Å; D440-R496 PolarHBondContact OD2-NH2 3.04Å; N492-R496 WeakPolarHBondContact O-CA 3.45Å; N492-R496 PolarHBondContact O-N 2.93Å; T493-R496 PolarHBondContact O-N 2.95Å; R496-N512 CarbonylContact O-C 3.53Å; R496-N512 WeakPolarHBondContact O-CA 3.49Å; R496-F513 HydrophobicContact CB-CB 4.5Å; R496-F513 HydrophobicContact CB-CD1 4.22Å; R496-F513 HydrophobicContact CB-CD2 3.84Å; R496-F513 HydrophobicContact CB-CE1 4.42Å; R496-F513 HydrophobicContact CB-CE2 4.02Å; R496-F513 HydrophobicContact CB-CG 3.93Å; R496-F513 HydrophobicContact CB-CZ 4.32Å; R496-F513 HydrophobicContact CG-CD2 4.31Å; R496-F513 HydrophobicContact CG-CE2 4.26Å; R496-F513 WeakPolarHBondContact O-CD1 3.38Å; R496-F513 WeakPolarHBondContact O-CG 3.28Å; R496-F513 PolarHBondContact O-N 3.19Å
497E98Very high97Very high12 Ų1228.4 Ų28.46%0.05614%0.138CC..EExtended strand (participates in β ladder)trans-111137.4-179.2-73175168.500111.1L491 N492 K495 V510 F511 Y567L491-E497 WeakPolarHBondContact CA-O 3.48Å; N492-E497 HydrophobicContact CB-CB 4.2Å; N492-E497 PolarHBondContact N-O 2.84Å; N492-E497 PolarHBondContact O-N 2.77Å; K495-E497 VanDerWaalsContact C-N 3.28Å; K495-E497 HydrophobicContact CB-CB 4.41Å; K495-E497 HydrophobicContact CB-CG 3.84Å; K495-E497 WeakPolarHBondContact CE-OE1 3.4Å; K495-E497 WeakPolarHBondContact CE-OE2 3.38Å; K495-E497 IonicContact NZ-OE1 2.75Å; K495-E497 PolarHBondContact NZ-OE1 2.93Å; K495-E497 IonicContact NZ-OE2 3.45Å; K495-E497 PolarHBondContact NZ-OE2 2.85Å; K495-E497 PolarHBondContact O-N 2.8Å; E497-V510 HydrophobicContact CB-CG1 3.77Å; E497-V510 HydrophobicContact CG-CG1 3.9Å; E497-F511 CarbonylContact C-O 3.58Å; E497-F511 WeakPolarHBondContact CA-O 3.48Å; E497-Y567 WeakPolarHBondContact OE2-CE2 3.45Å; E497-Y567 PolarHBondContact OE2-OH 3.09Å
498V98.5Very high97Very high0 Ų028.3 Ų28.30%014%0.137CC..EExtended strand (participates in β ladder)trans-95.2117167.9-171.80000107.7F444 V454 V489 L491 V500 V510 F511 F513F444-V498 HydrophobicContact CB-CG1 4.48Å; F444-V498 HydrophobicContact CD1-CG1 4.48Å; F444-V498 HydrophobicContact CD1-CG2 3.7Å; F444-V498 HydrophobicContact CD2-CG2 4.13Å; F444-V498 HydrophobicContact CE1-CG2 3.53Å; F444-V498 HydrophobicContact CE2-CG2 3.97Å; F444-V498 HydrophobicContact CG-CG1 4.41Å; F444-V498 HydrophobicContact CG-CG2 3.99Å; F444-V498 HydrophobicContact CZ-CG2 3.67Å; V454-V498 HydrophobicContact CG1-CG1 4.49Å; V489-V498 HydrophobicContact CB-CG1 4.43Å; V489-V498 HydrophobicContact CG1-CG1 4.24Å; L491-V498 HydrophobicContact CD2-CB 4.26Å; L491-V498 HydrophobicContact CD2-CG1 4.08Å; L491-V498 HydrophobicContact CD2-CG2 3.97Å; V498-V500 HydrophobicContact CG1-CG2 4.16Å; V498-V510 CarbonylContact O-C 3.52Å; V498-V510 WeakPolarHBondContact O-CA 3.3Å; V498-F511 HydrophobicContact CB-CB 4.46Å; V498-F511 PolarHBondContact N-O 2.96Å; V498-F511 PolarHBondContact O-N 2.79Å; V498-F513 HydrophobicContact CG2-CD1 3.78Å; V498-F513 HydrophobicContact CG2-CE1 4.17Å
499I98.6Very high96.9Very high0 Ų026.8 Ų26.80%013%0.129CC..EExtended strand (participates in β ladder)trans-99.5121.2176.7-57.9160.1000107.6V489 T490 N492 L508 V510 A533 V542 Y567V489-I499 WeakPolarHBondContact CA-O 3.5Å; T490-I499 HydrophobicContact CG2-CB 3.79Å; T490-I499 HydrophobicContact CG2-CD1 4.04Å; T490-I499 HydrophobicContact CG2-CG1 4.49Å; T490-I499 HydrophobicContact CG2-CG2 4.2Å; T490-I499 PolarHBondContact N-O 3Å; T490-I499 PolarHBondContact O-N 3.02Å; N492-I499 HydrophobicContact CB-CD1 3.93Å; I499-L508 HydrophobicContact CG2-CB 4.29Å; I499-L508 HydrophobicContact CG2-CD1 3.91Å; I499-L508 HydrophobicContact CG2-CD2 4.13Å; I499-L508 HydrophobicContact CG2-CG 4.35Å; I499-V510 HydrophobicContact CG1-CG2 4.38Å; I499-A533 HydrophobicContact CG2-CB 4.47Å; I499-V542 HydrophobicContact CD1-CG1 4.39Å; I499-V542 HydrophobicContact CD1-CG2 3.75Å; I499-Y567 HydrophobicContact CD1-CE1 3.84Å; I499-Y567 WeakPolarHBondContact CD1-OH 3.48Å; I499-Y567 HydrophobicContact CG1-CE1 4.07Å; I499-Y567 WeakPolarHBondContact CG1-OH 3.5Å
500V98.6Very high96.8Very high0 Ų026.6 Ų26.60%013%0.128CC..EExtended strand (participates in β ladder)trans-110.8128.4-173.4-172.10000109.5V454 M483 V486 V489 V498 D502 L508 V509 F511V454-V500 HydrophobicContact CG2-CG1 4.06Å; V454-V500 HydrophobicContact CG2-CG2 3.67Å; M483-V500 HydrophobicContact SD-CG1 4.24Å; V486-V500 HydrophobicContact CB-CG1 4.37Å; V486-V500 HydrophobicContact CG1-CG1 3.45Å; V486-V500 VanDerWaalsContact CG1-CG1 3.45Å; V486-V500 HydrophobicContact CG2-CG1 4.28Å; V489-V500 HydrophobicContact CG1-CG1 4.39Å; V489-V500 HydrophobicContact CG1-CG2 4.21Å; V498-V500 HydrophobicContact CG1-CG2 4.16Å; V500-D502 PolarHBondContact O-N 3.32Å; V500-L508 VanDerWaalsContact O-CA 3.29Å; V500-L508 WeakPolarHBondContact O-CA 3.38Å; V500-V509 HydrophobicContact CB-CB 4.26Å; V500-V509 WeakPolarHBondContact CB-O 3.47Å; V500-V509 WeakPolarHBondContact CG2-O 3.4Å; V500-V509 PolarHBondContact N-O 2.83Å; V500-V509 PolarHBondContact O-N 2.98Å; V500-F511 HydrophobicContact CG2-CD2 3.81Å; V500-F511 HydrophobicContact CG2-CE2 3.93Å
501A98.3Very high96.7Very high0 Ų026.1 Ų26.10%013%0.125CC..EExtended strand (participates in β ladder)trans-78.2103168.400000109.4H487 D488 R503 V530H487-A501 PolarHBondContact N-O 3.09Å; H487-A501 VanDerWaalsContact N-O 3.08Å; D488-A501 HydrophobicContact CB-CB 3.97Å; D488-A501 PolarHBondContact O-N 2.77Å; A501-R503 PolarHBondContact O-N 2.78Å; A501-V530 HydrophobicContact CB-CG1 3.89Å
502D97.2Very high96.7Very high0 Ų027.8 Ų27.80%013%0.134CC..EExtended strand (participates in β ladder)trans-91.785174.1-176.72.3000107.8M483 D484 V500 N505 A506 R507 V509M483-D502 WeakPolarHBondContact CA-OD1 3.29Å; M483-D502 WeakPolarHBondContact CA-OD2 3.43Å; M483-D502 HydrophobicContact CG-CB 4.5Å; D484-D502 PolarHBondContact N-OD1 2.96Å; V500-D502 PolarHBondContact O-N 3.32Å; D502-N505 VanDerWaalsContact CG-ND2 3.34Å; D502-N505 PolarHBondContact O-N 2.93Å; D502-N505 PolarHBondContact OD1-ND2 3.38Å; D502-N505 PolarHBondContact OD2-ND2 3.43Å; D502-N505 VanDerWaalsContact OD2-ND2 3.07Å; D502-A506 PolarHBondContact O-N 2.91Å; D502-R507 HydrophobicContact CB-CG 3.83Å; D502-R507 PolarHBondContact N-O 3.35Å; D502-R507 VanDerWaalsContact N-O 3.09Å; D502-R507 PolarHBondContact O-N 2.94Å; D502-R507 IonicContact OD2-CZ 3.46Å; D502-R507 VanDerWaalsContact OD2-CZ 3.25Å; D502-R507 IonicContact OD2-NE 2.65Å; D502-R507 PolarHBondContact OD2-NE 2.91Å; D502-R507 IonicContact OD2-NH2 2.9Å; D502-R507 PolarHBondContact OD2-NH2 3.14Å; D502-V509 HydrophobicContact CB-CG2 3.96Å
503R97.2Very high96.6Very high24 Ų2428.2 Ų28.29%0.09114%0.136CC..THydrogen-bonded Turntrans-61.8-56.9-154.1174-177.4140.7170.8-0112.3D484 I485 H487 A501 N505 A506 A529 V530 Y531D484-R503 PolarHBondContact O-N 2.9Å; I485-R503 HydrophobicContact CB-CB 4.12Å; I485-R503 HydrophobicContact CG2-CB 4.23Å; I485-R503 WeakPolarHBondContact O-CB 3.48Å; I485-R503 PolarHBondContact O-N 2.84Å; H487-R503 HydrophobicContact CB-CB 3.89Å; H487-R503 HydrophobicContact CB-CG 4.47Å; A501-R503 PolarHBondContact O-N 2.78Å; R503-N505 VanDerWaalsContact C-N 3.26Å; R503-N505 PolarHBondContact O-N 2.67Å; R503-A506 PolarHBondContact O-N 2.69Å; R503-A529 HydrophobicContact CG-CB 3.71Å; R503-A529 CarbonylContact O-C 3.19Å; R503-A529 WeakPolarHBondContact O-CA 3.39Å; R503-A529 WeakPolarHBondContact O-CB 3.17Å; R503-V530 WeakPolarHBondContact CA-O 3.18Å; R503-V530 WeakPolarHBondContact CB-O 3.05Å; R503-V530 WeakPolarHBondContact CG-O 3.41Å; R503-V530 PolarHBondContact O-N 3.04Å; R503-Y531 HydrophobicContact CG-CD2 4.47Å; R503-Y531 VanDerWaalsContact CZ-CE1 3.41Å; R503-Y531 PolarHBondContact NH2-OH 3.08Å
504E96.1Very high96.7Very high37 Ų3731.4 Ų31.417%0.17315%0.152CC..THydrogen-bonded Turntrans-77.5-16.4-173-61.7-6013900112.4D484 I485 A506 A550D484-E504 HydrophobicContact CB-CB 4.01Å; D484-E504 PolarHBondContact O-N 3.25Å; I485-E504 HydrophobicContact CB-CG 4.3Å; I485-E504 HydrophobicContact CD1-CG 3.74Å; I485-E504 HydrophobicContact CG1-CG 4.02Å; E504-A506 VanDerWaalsContact C-N 3.3Å; E504-A550 PolarHBondContact OE1-N 2.63Å; E504-A550 WeakPolarHBondContact OE2-CB 3.34Å; E504-A550 PolarHBondContact OE2-N 2.84Å
505N94.7Very high96.7Very high63 Ų6327 Ų2734%0.33713%0.129SC..THydrogen-bonded Turntrans-86.46.3171.8-71.3-49.9000113.9R482 D484 D502 R503 R507R482-N505 PolarHBondContact O-ND2 3.38Å; R482-N505 VanDerWaalsContact O-ND2 3.1Å; D484-N505 PolarHBondContact N-ND2 3.38Å; D502-N505 VanDerWaalsContact CG-ND2 3.34Å; D502-N505 PolarHBondContact O-N 2.93Å; D502-N505 PolarHBondContact OD1-ND2 3.38Å; D502-N505 PolarHBondContact OD2-ND2 3.43Å; D502-N505 VanDerWaalsContact OD2-ND2 3.07Å; R503-N505 VanDerWaalsContact C-N 3.26Å; R503-N505 PolarHBondContact O-N 2.67Å; N505-R507 HydrophobicContact CB-CG 3.85Å; N505-R507 PolarHBondContact O-N 3.07Å; N505-R507 VanDerWaalsContact O-N 3.15Å
506A95Very high96.6Very high25 Ų2526.7 Ų26.721%0.20713%0.134CC..THydrogen-bonded Turntrans53.835.1176.600000114.2D502 R503 E504 G528D502-A506 PolarHBondContact O-N 2.91Å; R503-A506 PolarHBondContact O-N 2.69Å; E504-A506 VanDerWaalsContact C-N 3.3Å; A506-G528 WeakPolarHBondContact CB-O 3.31Å
507R95.8Very high96.5Very high24 Ų2421.3 Ų21.39%0.09112%0.115CC..EExtended strand (participates in β ladder)trans-144.6166.3-170.271.2-172.4-174.4176-5.7113.4L480 G481 D502 N505 V520 I521 S522L480-R507 PolarHBondContact O-NH1 2.8Å; L480-R507 PolarHBondContact O-NH2 2.76Å; G481-R507 PolarHBondContact O-NH2 2.83Å; D502-R507 HydrophobicContact CB-CG 3.83Å; D502-R507 PolarHBondContact N-O 3.35Å; D502-R507 VanDerWaalsContact N-O 3.09Å; D502-R507 PolarHBondContact O-N 2.94Å; D502-R507 IonicContact OD2-CZ 3.46Å; D502-R507 VanDerWaalsContact OD2-CZ 3.25Å; D502-R507 IonicContact OD2-NE 2.65Å; D502-R507 PolarHBondContact OD2-NE 2.91Å; D502-R507 IonicContact OD2-NH2 2.9Å; D502-R507 PolarHBondContact OD2-NH2 3.14Å; N505-R507 HydrophobicContact CB-CG 3.85Å; N505-R507 PolarHBondContact O-N 3.07Å; N505-R507 VanDerWaalsContact O-N 3.15Å; R507-V520 HydrophobicContact CG-CG1 4.39Å; R507-I521 WeakPolarHBondContact CA-O 3.45Å; R507-I521 WeakPolarHBondContact CB-O 3.05Å; R507-S522 WeakPolarHBondContact CB-OG 3.35Å
508L97.7Very high96.2Very high3 Ų323.2 Ų23.22%0.01613%0.128CC..EExtended strand (participates in β ladder)trans-105.8142.2166.9-57.6175.1000110.5I499 V500 I521 V530 A533 V544 L562I499-L508 HydrophobicContact CG2-CB 4.29Å; I499-L508 HydrophobicContact CG2-CD1 3.91Å; I499-L508 HydrophobicContact CG2-CD2 4.13Å; I499-L508 HydrophobicContact CG2-CG 4.35Å; V500-L508 VanDerWaalsContact O-CA 3.29Å; V500-L508 WeakPolarHBondContact O-CA 3.38Å; L508-I521 HydrophobicContact CB-CB 4.18Å; L508-I521 HydrophobicContact CB-CD1 4.06Å; L508-I521 HydrophobicContact CD1-CD1 4.27Å; L508-I521 PolarHBondContact N-O 2.76Å; L508-I521 PolarHBondContact O-N 2.8Å; L508-V530 HydrophobicContact CD2-CG1 3.94Å; L508-A533 HydrophobicContact CD2-CB 4.07Å; L508-V544 HydrophobicContact CD1-CG2 3.75Å; L508-V544 HydrophobicContact CD2-CG1 4.37Å; L508-V544 HydrophobicContact CG-CG2 4.49Å; L508-L562 HydrophobicContact CD1-CD2 4.31Å
509V96.4Very high96Very high0 Ų028.2 Ų28.20%015%0.146CC..EExtended strand (participates in β ladder)trans-115127.4170.7-175.10000108L469 M483 V500 D502 F511 L517 V520L469-V509 HydrophobicContact CD1-CG1 4.33Å; L469-V509 HydrophobicContact CD1-CG2 4.09Å; L469-V509 HydrophobicContact CD2-CG1 3.87Å; L469-V509 HydrophobicContact CG-CG1 4.35Å; M483-V509 HydrophobicContact CG-CG2 4.15Å; M483-V509 HydrophobicContact SD-CB 4.11Å; M483-V509 HydrophobicContact SD-CG1 4.24Å; M483-V509 HydrophobicContact SD-CG2 4.01Å; V500-V509 HydrophobicContact CB-CB 4.26Å; V500-V509 WeakPolarHBondContact CB-O 3.47Å; V500-V509 WeakPolarHBondContact CG2-O 3.4Å; V500-V509 PolarHBondContact N-O 2.83Å; V500-V509 PolarHBondContact O-N 2.98Å; D502-V509 HydrophobicContact CB-CG2 3.96Å; V509-F511 HydrophobicContact CB-CE2 4.14Å; V509-F511 HydrophobicContact CG1-CD2 4.07Å; V509-F511 HydrophobicContact CG1-CE1 4.41Å; V509-F511 HydrophobicContact CG1-CE2 3.34Å; V509-F511 HydrophobicContact CG1-CZ 3.54Å; V509-L517 HydrophobicContact CG1-CD1 3.7Å; V509-V520 HydrophobicContact CG1-CG2 4.39Å; V509-V520 HydrophobicContact CG2-CG2 4.43Å
510V97Very high95.7Very high0 Ų030.2 Ų30.20%016%0.158CC..EExtended strand (participates in β ladder)trans-112.7120.3-176.6-173.50000109.2E497 V498 I499 V518 R519 I521 Y567E497-V510 HydrophobicContact CB-CG1 3.77Å; E497-V510 HydrophobicContact CG-CG1 3.9Å; V498-V510 CarbonylContact O-C 3.52Å; V498-V510 WeakPolarHBondContact O-CA 3.3Å; I499-V510 HydrophobicContact CG1-CG2 4.38Å; V510-V518 HydrophobicContact CB-CB 4.48Å; V510-V518 HydrophobicContact CG1-CB 4.22Å; V510-V518 WeakPolarHBondContact O-CA 3.4Å; V510-V518 WeakPolarHBondContact O-CB 3.41Å; V510-V518 PolarHBondContact O-N 2.96Å; V510-R519 HydrophobicContact CB-CG 3.76Å; V510-R519 HydrophobicContact CG2-CG 3.87Å; V510-R519 PolarHBondContact N-O 2.96Å; V510-R519 PolarHBondContact O-N 2.78Å; V510-I521 HydrophobicContact CG2-CD1 3.52Å; V510-I521 HydrophobicContact CG2-CG1 4.43Å; V510-Y567 HydrophobicContact CG1-CE2 4.46Å; V510-Y567 HydrophobicContact CG2-CE1 4.21Å; V510-Y567 HydrophobicContact CG2-CE2 4.27Å
511F97.1Very high95.5Very high0 Ų031 Ų310%016%0.163CC..EExtended strand (participates in β ladder)trans-108.4157.6171-60.2-88.9000109.8F467 L469 M483 E497 V498 V500 V509 T516 L517F467-F511 HydrophobicContact CD2-CB 4.28Å; F467-F511 AromaticContact CD2-CD1 3.71Å; F467-F511 HydrophobicContact CD2-CD1 3.71Å; F467-F511 AromaticContact CD2-CD2 3.87Å; F467-F511 HydrophobicContact CD2-CD2 3.87Å; F467-F511 AromaticContact CD2-CE1 3.93Å; F467-F511 HydrophobicContact CD2-CE1 3.93Å; F467-F511 HydrophobicContact CD2-CE2 4.06Å; F467-F511 AromaticContact CD2-CG 3.68Å; F467-F511 HydrophobicContact CD2-CG 3.68Å; F467-F511 HydrophobicContact CD2-CZ 4.1Å; F467-F511 HydrophobicContact CE2-CB 3.82Å; F467-F511 HydrophobicContact CE2-CD1 4.1Å; F467-F511 AromaticContact CE2-CD2 3.62Å; F467-F511 HydrophobicContact CE2-CD2 3.62Å; F467-F511 HydrophobicContact CE2-CE2 4.17Å; F467-F511 AromaticContact CE2-CG 3.57Å; F467-F511 HydrophobicContact CE2-CG 3.57Å; L469-F511 HydrophobicContact CD2-CE1 4.3Å; L469-F511 HydrophobicContact CD2-CZ 3.96Å; L469-F511 HydrophobicContact CG-CZ 4.49Å; M483-F511 HydrophobicContact CE-CZ 4.43Å; M483-F511 HydrophobicContact SD-CE2 4.22Å; M483-F511 HydrophobicContact SD-CZ 4.38Å; E497-F511 CarbonylContact C-O 3.58Å; E497-F511 WeakPolarHBondContact CA-O 3.48Å; V498-F511 HydrophobicContact CB-CB 4.46Å; V498-F511 PolarHBondContact N-O 2.96Å; V498-F511 PolarHBondContact O-N 2.79Å; V500-F511 HydrophobicContact CG2-CD2 3.81Å; V500-F511 HydrophobicContact CG2-CE2 3.93Å; V509-F511 HydrophobicContact CB-CE2 4.14Å; V509-F511 HydrophobicContact CG1-CD2 4.07Å; V509-F511 HydrophobicContact CG1-CE1 4.41Å; V509-F511 HydrophobicContact CG1-CE2 3.34Å; V509-F511 HydrophobicContact CG1-CZ 3.54Å; F511-T516 CarbonylContact C-O 3.59Å; F511-T516 VanDerWaalsContact CA-O 3.25Å; F511-T516 WeakPolarHBondContact CA-O 3.27Å; F511-L517 HydrophobicContact CD1-CB 4.32Å; F511-L517 HydrophobicContact CE1-CB 4.24Å; F511-L517 HydrophobicContact CE1-CD1 4.24Å
512N96.6Very high95.2Very high48 Ų4835 Ų3526%0.25719%0.19SC..EExtended strand (participates in β ladder)trans-77.7169.916167.219.4000109.8R496 N514 G515 T516 V518R496-N512 CarbonylContact O-C 3.53Å; R496-N512 WeakPolarHBondContact O-CA 3.49Å; N512-N514 PolarHBondContact O-N 3.14Å; N512-N514 WeakPolarHBondContact OD1-CA 3.48Å; N512-N514 WeakPolarHBondContact OD1-CB 3.16Å; N512-N514 PolarHBondContact OD1-N 2.96Å; N512-G515 PolarHBondContact O-N 3.25Å; N512-G515 PolarHBondContact OD1-N 3.34Å; N512-G515 VanDerWaalsContact OD1-N 3.12Å; N512-T516 PolarHBondContact N-O 3.43Å; N512-T516 WeakPolarHBondContact ND2-CB 3.4Å; N512-T516 PolarHBondContact OD1-N 2.96Å; N512-V518 HydrophobicContact CB-CG2 3.99Å
513F97Very high94.8Very high8 Ų837.3 Ų37.34%0.03520%0.203CC..THydrogen-bonded Turntrans-62.3-10.4177.9-77.39.4000114.9A438 F444 K456 L491 R496 V498A438-F513 HydrophobicContact CB-CD2 4.37Å; A438-F513 HydrophobicContact CB-CE2 3.51Å; A438-F513 HydrophobicContact CB-CZ 3.75Å; F444-F513 HydrophobicContact CE2-CD1 4.03Å; F444-F513 HydrophobicContact CE2-CE1 4.18Å; F444-F513 HydrophobicContact CE2-CG 4.24Å; F444-F513 HydrophobicContact CZ-CB 4.05Å; F444-F513 AromaticContact CZ-CD1 3.86Å; F444-F513 HydrophobicContact CZ-CD1 3.86Å; F444-F513 HydrophobicContact CZ-CE1 4.47Å; F444-F513 AromaticContact CZ-CG 3.89Å; F444-F513 HydrophobicContact CZ-CG 3.89Å; K456-F513 PolarHBondContact NZ-O 2.89Å; L491-F513 HydrophobicContact CB-CE1 4.46Å; L491-F513 HydrophobicContact CB-CZ 4.46Å; L491-F513 HydrophobicContact CD2-CE1 4.09Å; R496-F513 HydrophobicContact CB-CB 4.5Å; R496-F513 HydrophobicContact CB-CD1 4.22Å; R496-F513 HydrophobicContact CB-CD2 3.84Å; R496-F513 HydrophobicContact CB-CE1 4.42Å; R496-F513 HydrophobicContact CB-CE2 4.02Å; R496-F513 HydrophobicContact CB-CG 3.93Å; R496-F513 HydrophobicContact CB-CZ 4.32Å; R496-F513 HydrophobicContact CG-CD2 4.31Å; R496-F513 HydrophobicContact CG-CE2 4.26Å; R496-F513 WeakPolarHBondContact O-CD1 3.38Å; R496-F513 WeakPolarHBondContact O-CG 3.28Å; R496-F513 PolarHBondContact O-N 3.19Å; V498-F513 HydrophobicContact CG2-CD1 3.78Å; V498-F513 HydrophobicContact CG2-CE1 4.17Å
514N94.8Very high94.5Very high104 Ų10444.5 Ų44.556%0.55624%0.235SC*.THydrogen-bonded Turntrans-89.7-2172-67.8-20.7000112.5K465 N512K465-N514 WeakPolarHBondContact CD-O 3.21Å; K465-N514 VanDerWaalsContact CE-O 3.32Å; K465-N514 WeakPolarHBondContact CE-O 3.49Å; K465-N514 PolarHBondContact NZ-O 3.03Å; N512-N514 PolarHBondContact O-N 3.14Å; N512-N514 WeakPolarHBondContact OD1-CA 3.48Å; N512-N514 WeakPolarHBondContact OD1-CB 3.16Å; N512-N514 PolarHBondContact OD1-N 2.96Å
515G93.5Very high94.4Very high3 Ų348.1 Ų48.13%0.03125%0.247CC..SBendtrans78.617.2-179.400000114.4N512N512-G515 PolarHBondContact O-N 3.25Å; N512-G515 PolarHBondContact OD1-N 3.34Å; N512-G515 VanDerWaalsContact OD1-N 3.12Å
516T93.7Very high94.3Very high71 Ų7145.6 Ų45.644%0.43623%0.234SC..  trans-83.7134.7170.4-50.60000109.1F511 N512 V518F511-T516 CarbonylContact C-O 3.59Å; F511-T516 VanDerWaalsContact CA-O 3.25Å; F511-T516 WeakPolarHBondContact CA-O 3.27Å; N512-T516 PolarHBondContact N-O 3.43Å; N512-T516 WeakPolarHBondContact ND2-CB 3.4Å; N512-T516 PolarHBondContact OD1-N 2.96Å; T516-V518 PolarHBondContact O-N 3.03Å
517L93.8Very high93.9Very high26 Ų2646.9 Ų46.914%0.13624%0.242CC..EExtended strand (participates in β ladder)trans-61.2127175.7179.767.1000110.4L469 Q472 L480 V509 F511 V520L469-L517 HydrophobicContact CD2-CD1 3.88Å; L469-L517 HydrophobicContact CD2-CD2 4.15Å; Q472-L517 HydrophobicContact CB-CB 4.34Å; Q472-L517 HydrophobicContact CB-CD2 4.19Å; Q472-L517 HydrophobicContact CG-CB 4.17Å; L480-L517 HydrophobicContact CD1-CD2 3.25Å; V509-L517 HydrophobicContact CG1-CD1 3.7Å; F511-L517 HydrophobicContact CD1-CB 4.32Å; F511-L517 HydrophobicContact CE1-CB 4.24Å; F511-L517 HydrophobicContact CE1-CD1 4.24Å; L517-V520 HydrophobicContact CD1-CG2 4.17Å
518V93.4Very high93.7Very high52 Ų5246.6 Ų46.632%0.31525%0.246SC..EExtended strand (participates in β ladder)trans-96.7-48.2172.6176.80000110.1V510 N512 T516V510-V518 HydrophobicContact CB-CB 4.48Å; V510-V518 HydrophobicContact CG1-CB 4.22Å; V510-V518 WeakPolarHBondContact O-CA 3.4Å; V510-V518 WeakPolarHBondContact O-CB 3.41Å; V510-V518 PolarHBondContact O-N 2.96Å; N512-V518 HydrophobicContact CB-CG2 3.99Å; T516-V518 PolarHBondContact O-N 3.03Å
519R93Very high93.7Very high104 Ų10446.5 Ų46.539%0.39225%0.245SC..EExtended strand (participates in β ladder)trans-166.7161179.959.4-173.268.9-121.2-7.7112.4V510 I521V510-R519 HydrophobicContact CB-CG 3.76Å; V510-R519 HydrophobicContact CG2-CG 3.87Å; V510-R519 PolarHBondContact N-O 2.96Å; V510-R519 PolarHBondContact O-N 2.78Å; R519-I521 HydrophobicContact CG-CD1 4.47Å; R519-I521 HydrophobicContact CG-CG1 4.22Å
520V93.8Very high93.7Very high42 Ų4246.5 Ų46.526%0.25525%0.245SC..EExtended strand (participates in β ladder)trans-111.7133.2164.2178.10000107.9L480 R507 V509 L517L480-V520 HydrophobicContact CD1-CG2 4.36Å; L480-V520 HydrophobicContact CD2-CG2 3.98Å; R507-V520 HydrophobicContact CG-CG1 4.39Å; V509-V520 HydrophobicContact CG1-CG2 4.39Å; V509-V520 HydrophobicContact CG2-CG2 4.43Å; L517-V520 HydrophobicContact CD1-CG2 4.17Å
521I93.8Very high93.8Very high18 Ų1847.3 Ų47.39%0.09225%0.248CC..EExtended strand (participates in β ladder)trans-113.299.5-178.5-55.9151.4000107.5R507 L508 V510 R519 L562 Y567R507-I521 WeakPolarHBondContact CA-O 3.45Å; R507-I521 WeakPolarHBondContact CB-O 3.05Å; L508-I521 HydrophobicContact CB-CB 4.18Å; L508-I521 HydrophobicContact CB-CD1 4.06Å; L508-I521 HydrophobicContact CD1-CD1 4.27Å; L508-I521 PolarHBondContact N-O 2.76Å; L508-I521 PolarHBondContact O-N 2.8Å; V510-I521 HydrophobicContact CG2-CD1 3.52Å; V510-I521 HydrophobicContact CG2-CG1 4.43Å; R519-I521 HydrophobicContact CG-CD1 4.47Å; R519-I521 HydrophobicContact CG-CG1 4.22Å; I521-L562 HydrophobicContact CG2-CD2 4.04Å; I521-Y567 VanDerWaalsContact CD1-CB 3.49Å; I521-Y567 HydrophobicContact CD1-CD1 3.26Å; I521-Y567 HydrophobicContact CD1-CD2 3.92Å; I521-Y567 HydrophobicContact CD1-CE1 3.85Å; I521-Y567 HydrophobicContact CD1-CE2 4.43Å; I521-Y567 HydrophobicContact CD1-CG 3.28Å; I521-Y567 HydrophobicContact CG1-CG 4.16Å
522S90.7Very high93.8Very high83 Ų8347.3 Ų47.358%0.5825%0.249SC*.  trans-113.4125.6170.2-64.10000108R507R507-S522 WeakPolarHBondContact CB-OG 3.35Å
523N90.7Very high93.9Very high48 Ų4845.2 Ų45.226%0.25724%0.238SC..  trans-128.1129179.2-174.3-52.2000108.6Y525 I526N523-Y525 PolarHBondContact O-N 2.98Å; N523-Y525 WeakPolarHBondContact OD1-CB 3.29Å; N523-Y525 WeakPolarHBondContact OD1-CD2 3.12Å; N523-Y525 PolarHBondContact OD1-N 2.94Å; N523-I526 HydrophobicContact CB-CB 4.48Å; N523-I526 HydrophobicContact CB-CD1 3.97Å; N523-I526 HydrophobicContact CB-CG1 4.04Å; N523-I526 PolarHBondContact O-N 3.29Å
524K90.9Very high93.9Very high175 Ų17547 Ų4776%0.76125%0.245SC*.THydrogen-bonded Turntrans-56.6-22.6-177.267.7178.7-175.6175.50114.6
525Y92.1Very high94.1Very high113 Ų11342.7 Ų42.744%0.44322%0.222SC..THydrogen-bonded Turntrans-85.3-23.3178.1-57.1-66.5000112.9Y105 N523 S527 F560 L569Y105-Y525 HydrophobicContact CD1-CD1 4.44Å; Y105-Y525 AromaticContact CD1-CD2 3.82Å; Y105-Y525 HydrophobicContact CD1-CD2 3.82Å; Y105-Y525 HydrophobicContact CD1-CE2 4.1Å; Y105-Y525 HydrophobicContact CD1-CG 4.01Å; Y105-Y525 AromaticContact CE1-CD1 3.81Å; Y105-Y525 HydrophobicContact CE1-CD1 3.81Å; Y105-Y525 AromaticContact CE1-CD2 3.8Å; Y105-Y525 HydrophobicContact CE1-CD2 3.8Å; Y105-Y525 HydrophobicContact CE1-CE1 4.37Å; Y105-Y525 HydrophobicContact CE1-CE2 4.39Å; Y105-Y525 AromaticContact CE1-CG 3.5Å; Y105-Y525 HydrophobicContact CE1-CG 3.5Å; Y105-Y525 VanDerWaalsContact CE1-CG 3.5Å; N523-Y525 PolarHBondContact O-N 2.98Å; N523-Y525 WeakPolarHBondContact OD1-CB 3.29Å; N523-Y525 WeakPolarHBondContact OD1-CD2 3.12Å; N523-Y525 PolarHBondContact OD1-N 2.94Å; Y525-S527 PolarHBondContact O-N 3.47Å; Y525-S527 VanDerWaalsContact O-N 3.16Å; Y525-F560 VanDerWaalsContact O-CE1 3.26Å; Y525-F560 WeakPolarHBondContact O-CE1 3.49Å; Y525-F560 WeakPolarHBondContact O-CZ 3.35Å; Y525-L569 HydrophobicContact CD2-CD2 4.05Å; Y525-L569 HydrophobicContact CG-CD2 4.38Å
526I92.7Very high94.1Very high11 Ų1142.9 Ų42.96%0.05622%0.223CC..  trans-7999.3172.9-59.8177.1000106.4N523 V530 T546 F560 L562N523-I526 HydrophobicContact CB-CB 4.48Å; N523-I526 HydrophobicContact CB-CD1 3.97Å; N523-I526 HydrophobicContact CB-CG1 4.04Å; N523-I526 PolarHBondContact O-N 3.29Å; I526-V530 HydrophobicContact CG2-CG2 4Å; I526-T546 HydrophobicContact CG2-CG2 3.78Å; I526-F560 HydrophobicContact CG1-CB 4.43Å; I526-F560 HydrophobicContact CG1-CD1 3.78Å; I526-F560 HydrophobicContact CG1-CD2 4.25Å; I526-F560 HydrophobicContact CG1-CE1 4.05Å; I526-F560 HydrophobicContact CG1-CE2 4.48Å; I526-F560 HydrophobicContact CG1-CG 3.9Å; I526-F560 HydrophobicContact CG1-CZ 4.4Å; I526-F560 HydrophobicContact CG2-CD2 4.48Å; I526-F560 HydrophobicContact CG2-CE2 4.44Å; I526-L562 HydrophobicContact CD1-CD1 4.33Å
527S87.6Confident94Very high52 Ų5243.7 Ų43.736%0.36422%0.221SC..  trans-113164-179.6660000111Y525 T546Y525-S527 PolarHBondContact O-N 3.47Å; Y525-S527 VanDerWaalsContact O-N 3.16Å; S527-T546 WeakPolarHBondContact O-CB 3.38Å
528G91.7Very high93.9Very high18 Ų1847 Ų4719%0.18625%0.245CC..SBendtrans78.9-152.7-172.600000111.6A506A506-G528 WeakPolarHBondContact CB-O 3.31Å
529A96.6Very high93.7Very high0 Ų045.5 Ų45.50%024%0.237CC..EExtended strand (participates in β ladder)trans-106.6139.3-18000000111.1R503 Y531 T546 G547 P549R503-A529 HydrophobicContact CG-CB 3.71Å; R503-A529 CarbonylContact O-C 3.19Å; R503-A529 WeakPolarHBondContact O-CA 3.39Å; R503-A529 WeakPolarHBondContact O-CB 3.17Å; A529-Y531 HydrophobicContact CB-CD2 4.21Å; A529-Y531 HydrophobicContact CB-CE2 3.8Å; A529-Y531 WeakPolarHBondContact O-CD2 3.4Å; A529-Y531 PolarHBondContact O-N 2.82Å; A529-T546 CarbonylContact O-C 3.05Å; A529-T546 WeakPolarHBondContact O-CA 3.32Å; A529-G547 PolarHBondContact N-O 2.85Å; A529-G547 PolarHBondContact O-N 2.84Å; A529-P549 HydrophobicContact CB-CB 4.16Å
530V97.8Very high93.7Very high0 Ų042.6 Ų42.60%023%0.229CC..EExtended strand (participates in β ladder)trans-86.4101.2178.6178.20000109.8A501 R503 L508 I526 V544 T546A501-V530 HydrophobicContact CB-CG1 3.89Å; R503-V530 WeakPolarHBondContact CA-O 3.18Å; R503-V530 WeakPolarHBondContact CB-O 3.05Å; R503-V530 WeakPolarHBondContact CG-O 3.41Å; R503-V530 PolarHBondContact O-N 3.04Å; L508-V530 HydrophobicContact CD2-CG1 3.94Å; I526-V530 HydrophobicContact CG2-CG2 4Å; V530-V544 HydrophobicContact CG1-CG1 3.6Å; V530-V544 HydrophobicContact CG2-CG1 4.21Å; V530-T546 HydrophobicContact CG2-CG2 4.28Å
531Y97.6Very high93.7Very high17 Ų1741 Ų417%0.06722%0.22CC..EExtended strand (participates in β ladder)trans-81.7-38.4-177.1-81.7-106.9000112.5H487 R503 A529 L545 P548 H585H487-Y531 AromaticContact CE1-CD1 3.83Å; H487-Y531 PolarHBondContact CE1-O 3.39Å; H487-Y531 PolarHBondContact ND1-O 3.38Å; H487-Y531 AromaticContact NE2-CD1 3.86Å; R503-Y531 HydrophobicContact CG-CD2 4.47Å; R503-Y531 VanDerWaalsContact CZ-CE1 3.41Å; R503-Y531 PolarHBondContact NH2-OH 3.08Å; A529-Y531 HydrophobicContact CB-CD2 4.21Å; A529-Y531 HydrophobicContact CB-CE2 3.8Å; A529-Y531 WeakPolarHBondContact O-CD2 3.4Å; A529-Y531 PolarHBondContact O-N 2.82Å; Y531-L545 PolarHBondContact N-O 2.93Å; Y531-P548 WeakPolarHBondContact CE2-O 3.44Å; Y531-P548 PolarHBondContact OH-O 2.81Å; Y531-H585 AromaticContact CD1-CD2 3.77Å
532A98.3Very high93.9Very high1 Ų140.1 Ų40.11%0.00822%0.215CC..EExtended strand (participates in β ladder)trans-149.9155.5-176.200000111.9D488 L545 I587D488-A532 WeakPolarHBondContact OD2-CA 3.21Å; A532-L545 HydrophobicContact CB-CB 4.26Å; A532-L545 HydrophobicContact CB-CD2 4.45Å; A532-L545 PolarHBondContact N-O 2.83Å; A532-L545 PolarHBondContact O-N 3.11Å; A532-I587 HydrophobicContact CB-CB 4.41Å; A532-I587 HydrophobicContact CB-CG2 3.61Å
533A98.2Very high94.2Very high3 Ų336.3 Ų36.33%0.02519%0.188CC..EExtended strand (participates in β ladder)trans-136.5139.1171.600000110D488 T490 I499 L508 V542 F543D488-A533 PolarHBondContact OD2-N 2.84Å; D488-A533 VanDerWaalsContact OD2-N 3.15Å; T490-A533 WeakPolarHBondContact CB-O 3.37Å; T490-A533 HydrophobicContact CG2-CB 3.97Å; T490-A533 WeakPolarHBondContact CG2-O 3.43Å; I499-A533 HydrophobicContact CG2-CB 4.47Å; L508-A533 HydrophobicContact CD2-CB 4.07Å; A533-V542 HydrophobicContact CB-CG1 4.26Å; A533-F543 CarbonylContact C-O 3.58Å; A533-F543 WeakPolarHBondContact CA-O 3.08Å
534K98Very high94.6Very high45 Ų4534 Ų3420%0.19618%0.176CC..EExtended strand (participates in β ladder)trans-133.1113.8177.6179.762.3177.2-176.40110.5V542 F543 I587 S589K534-V542 WeakPolarHBondContact O-CA 3.23Å; K534-F543 PolarHBondContact N-O 3.37Å; K534-F543 PolarHBondContact O-N 2.64Å; K534-I587 HydrophobicContact CB-CG2 3.93Å; K534-S589 WeakPolarHBondContact CG-OG 3.34Å
535Y97.2Very high94.9Very high15 Ų1525.7 Ų25.76%0.05914%0.14CC..EExtended strand (participates in β ladder)trans-73135.6167.6174-116.7000110.6T490 L491 N492 D494 E537 V541 V542 A564T490-Y535 PolarHBondContact OG1-N 3.4Å; L491-Y535 WeakPolarHBondContact O-CD1 3.2Å; N492-Y535 HydrophobicContact CB-CD1 4.5Å; N492-Y535 HydrophobicContact CB-CD2 4.37Å; N492-Y535 HydrophobicContact CB-CE2 4.48Å; N492-Y535 HydrophobicContact CB-CG 4.37Å; D494-Y535 VanDerWaalsContact CG-OH 3.29Å; D494-Y535 PolarHBondContact OD2-OH 2.93Å; Y535-E537 HydrophobicContact CE1-CB 3.7Å; Y535-E537 HydrophobicContact CE1-CG 4.4Å; Y535-V541 WeakPolarHBondContact CD2-O 3.42Å; Y535-V542 HydrophobicContact CD2-CG2 4.14Å; Y535-A564 HydrophobicContact CD2-CB 3.71Å; Y535-A564 HydrophobicContact CE2-CB 3.46Å; Y535-A564 VanDerWaalsContact CE2-CB 3.46Å
536C94.8Very high95.2Very high7 Ų720.3 Ų20.35%0.04712%0.119CC..EExtended strand (participates in β ladder)trans-124.5101.9174.2-154.10000110A539 N540 V541 F543 C593C536-A539 PolarHBondContact O-N 2.78Å; C536-N540 PolarHBondContact O-N 2.73Å; C536-V541 HydrophobicContact CB-CG2 4.22Å; C536-V541 PolarHBondContact N-O 2.9Å; C536-V541 PolarHBondContact O-N 2.98Å; C536-F543 HydrophobicContact CB-CD2 4.3Å; C536-F543 HydrophobicContact CB-CE2 3.77Å; C536-C593 HydrophobicContact CB-CB 3.94Å; C536-C593 WeakPolarHBondContact CB-SG 3.25Å; C536-C593 VanDerWaalsContact SG-CA 3.52Å; C536-C593 WeakPolarHBondContact SG-CB 3.21Å; C536-C593 CovalentContact SG-SG 2.02Å; C536-C593 PolarHBondContact SG-SG 3.03Å
537E92Very high95.3Very high88 Ų8819.8 Ų19.841%0.41112%0.116SC..G310 helixtrans-57.4-49.4-174178.3-173.916400113.1Y535 A539 N540Y535-E537 HydrophobicContact CE1-CB 3.7Å; Y535-E537 HydrophobicContact CE1-CG 4.4Å; E537-A539 PolarHBondContact O-N 2.87Å; E537-A539 VanDerWaalsContact O-N 3.09Å; E537-N540 PolarHBondContact O-N 3.16Å
538P90.5Very high95.6Very high96 Ų9618.9 Ų18.962%0.62311%0.109SC*.G310 helixtrans-61.6-26.1-176.4-28.539.7000115G591P538-G591 WeakPolarHBondContact CG-O 3.47Å
539A90Very high95.7Very high19 Ų1918.9 Ų18.916%0.15711%0.106CC..G310 helixtrans-101.7-2.817600000113.1C536 E537 V541 C593 P617C536-A539 PolarHBondContact O-N 2.78Å; E537-A539 PolarHBondContact O-N 2.87Å; E537-A539 VanDerWaalsContact O-N 3.09Å; A539-V541 HydrophobicContact CB-CG2 3.9Å; A539-V541 WeakPolarHBondContact O-CG1 3.06Å; A539-V541 PolarHBondContact O-N 3.5Å; A539-C593 HydrophobicContact CB-CB 3.64Å; A539-C593 VanDerWaalsContact CB-SG 3.58Å; A539-P617 WeakPolarHBondContact O-CD 2.91Å; A539-P617 WeakPolarHBondContact O-CG 3.42Å
540N91.8Very high95.4Very high43 Ų4322.5 Ų22.523%0.2314%0.135CC..THydrogen-bonded Turntrans47.945.6-174.5-174.642.5000112.7C536 E537 A564 S565 P617C536-N540 PolarHBondContact O-N 2.73Å; E537-N540 PolarHBondContact O-N 3.16Å; N540-A564 WeakPolarHBondContact O-CB 3.42Å; N540-A564 PolarHBondContact O-N 3.21Å; N540-A564 WeakPolarHBondContact OD1-CB 3.24Å; N540-S565 PolarHBondContact ND2-OG 3.03Å; N540-P617 HydrophobicContact CB-CG 4.43Å
541V94.6Very high95Very high9 Ų927.1 Ų27.16%0.05517%0.168CC..EExtended strand (participates in β ladder)trans-126.6158.7178.8-64.10000112.4Y535 C536 A539 F543 V561 L562 L570 P617Y535-V541 WeakPolarHBondContact CD2-O 3.42Å; C536-V541 HydrophobicContact CB-CG2 4.22Å; C536-V541 PolarHBondContact N-O 2.9Å; C536-V541 PolarHBondContact O-N 2.98Å; A539-V541 HydrophobicContact CB-CG2 3.9Å; A539-V541 WeakPolarHBondContact O-CG1 3.06Å; A539-V541 PolarHBondContact O-N 3.5Å; V541-F543 HydrophobicContact CG2-CD2 4.48Å; V541-F543 HydrophobicContact CG2-CE1 4.4Å; V541-F543 HydrophobicContact CG2-CE2 3.91Å; V541-F543 HydrophobicContact CG2-CZ 3.86Å; V541-V561 HydrophobicContact CB-CG1 3.83Å; V541-V561 HydrophobicContact CG1-CG1 3.86Å; V541-V561 HydrophobicContact CG2-CG1 4.21Å; V541-L562 CarbonylContact C-O 3.54Å; V541-L562 WeakPolarHBondContact CA-O 3.33Å; V541-L562 WeakPolarHBondContact CB-O 3.37Å; V541-L570 HydrophobicContact CG1-CD1 4.18Å; V541-P617 HydrophobicContact CG1-CG 4.48Å
542V97.2Very high94.5Very high0 Ų029.3 Ų29.30%020%0.195CC..EExtended strand (participates in β ladder)trans-116.2117.9167.7-174.80000108.1I499 A533 K534 Y535 V544 L562 A564 Y567I499-V542 HydrophobicContact CD1-CG1 4.39Å; I499-V542 HydrophobicContact CD1-CG2 3.75Å; A533-V542 HydrophobicContact CB-CG1 4.26Å; K534-V542 WeakPolarHBondContact O-CA 3.23Å; Y535-V542 HydrophobicContact CD2-CG2 4.14Å; V542-V544 HydrophobicContact CG1-CG2 4.03Å; V542-L562 PolarHBondContact N-O 3.1Å; V542-L562 PolarHBondContact O-N 3.25Å; V542-A564 HydrophobicContact CG2-CB 3.8Å; V542-Y567 HydrophobicContact CG2-CE1 4.09Å
543F98.1Very high94.1Very high2 Ų231.8 Ų31.81%0.00922%0.216CC..EExtended strand (participates in β ladder)trans-79.8133.1167.4-59.9-75.1000109.1A533 K534 C536 V541 V559 F560 V561 I587 V596 I611A533-F543 CarbonylContact C-O 3.58Å; A533-F543 WeakPolarHBondContact CA-O 3.08Å; K534-F543 PolarHBondContact N-O 3.37Å; K534-F543 PolarHBondContact O-N 2.64Å; C536-F543 HydrophobicContact CB-CD2 4.3Å; C536-F543 HydrophobicContact CB-CE2 3.77Å; V541-F543 HydrophobicContact CG2-CD2 4.48Å; V541-F543 HydrophobicContact CG2-CE1 4.4Å; V541-F543 HydrophobicContact CG2-CE2 3.91Å; V541-F543 HydrophobicContact CG2-CZ 3.86Å; F543-V559 HydrophobicContact CB-CG1 4.13Å; F543-V559 HydrophobicContact CD1-CG1 4.03Å; F543-F560 CarbonylContact C-O 3.54Å; F543-F560 WeakPolarHBondContact CA-O 3.41Å; F543-V561 HydrophobicContact CD1-CG1 4.41Å; F543-V561 HydrophobicContact CD1-CG2 3.76Å; F543-V561 HydrophobicContact CE1-CG1 4.23Å; F543-V561 HydrophobicContact CE1-CG2 3.87Å; F543-I587 HydrophobicContact CB-CD1 3.66Å; F543-V596 HydrophobicContact CD1-CG2 4.15Å; F543-V596 HydrophobicContact CD2-CG2 4.4Å; F543-V596 HydrophobicContact CE1-CG2 3.76Å; F543-V596 HydrophobicContact CE2-CG2 4Å; F543-V596 HydrophobicContact CG-CG2 4.46Å; F543-V596 HydrophobicContact CZ-CG2 3.67Å; F543-I611 HydrophobicContact CE1-CD1 3.64Å; F543-I611 HydrophobicContact CZ-CD1 3.91Å
544V98.4Very high93.5Very high1 Ų141.9 Ų41.91%0.00626%0.26CS..EExtended strand (participates in β ladder)trans-127.4115.7-178.5-177.80000108L508 V530 V542 V559 F560 L562L508-V544 HydrophobicContact CD1-CG2 3.75Å; L508-V544 HydrophobicContact CD2-CG1 4.37Å; L508-V544 HydrophobicContact CG-CG2 4.49Å; V530-V544 HydrophobicContact CG1-CG1 3.6Å; V530-V544 HydrophobicContact CG2-CG1 4.21Å; V542-V544 HydrophobicContact CG1-CG2 4.03Å; V544-V559 CarbonylContact O-C 3.55Å; V544-V559 WeakPolarHBondContact O-CA 3.47Å; V544-F560 HydrophobicContact CB-CB 4.23Å; V544-F560 PolarHBondContact N-O 3.38Å; V544-F560 PolarHBondContact O-N 3.21Å; V544-L562 HydrophobicContact CB-CD1 4.37Å; V544-L562 HydrophobicContact CG2-CD1 3.75Å
545L98.4Very high93.1Very high0 Ų041.2 Ų41.20%026%0.26CS..EExtended strand (participates in β ladder)trans-95.4120-178.2-178.566.3000109.7Y531 A532 V559 F581 T584 S586 I587 V598Y531-L545 PolarHBondContact N-O 2.93Å; A532-L545 HydrophobicContact CB-CB 4.26Å; A532-L545 HydrophobicContact CB-CD2 4.45Å; A532-L545 PolarHBondContact N-O 2.83Å; A532-L545 PolarHBondContact O-N 3.11Å; L545-V559 HydrophobicContact CD1-CG2 3.83Å; L545-F581 HydrophobicContact CD1-CZ 4.26Å; L545-T584 HydrophobicContact CD1-CG2 3.97Å; L545-S586 WeakPolarHBondContact CD2-O 3.26Å; L545-I587 HydrophobicContact CB-CB 4.23Å; L545-I587 HydrophobicContact CB-CD1 4.24Å; L545-I587 HydrophobicContact CB-CG2 4.33Å; L545-I587 HydrophobicContact CD2-CB 4.11Å; L545-V598 HydrophobicContact CD1-CG1 3.74Å; L545-V598 HydrophobicContact CD1-CG2 4.3Å; L545-V598 HydrophobicContact CD2-CG1 3.92Å
546T97.6Very high92.8Very high0 Ų044.4 Ų44.40%028%0.276CS..EExtended strand (participates in β ladder)trans-101.8151.5172.265.40000112I526 S527 A529 V530 S557 R558 F560 T584I526-T546 HydrophobicContact CG2-CG2 3.78Å; S527-T546 WeakPolarHBondContact O-CB 3.38Å; A529-T546 CarbonylContact O-C 3.05Å; A529-T546 WeakPolarHBondContact O-CA 3.32Å; V530-T546 HydrophobicContact CG2-CG2 4.28Å; T546-S557 WeakPolarHBondContact O-CA 3.39Å; T546-S557 VanDerWaalsContact O-CB 3.28Å; T546-S557 WeakPolarHBondContact O-CB 3.3Å; T546-R558 PolarHBondContact N-O 3.38Å; T546-R558 PolarHBondContact OG1-N 2.73Å; T546-R558 PolarHBondContact OG1-O 3.38Å; T546-F560 HydrophobicContact CG2-CD2 3.76Å; T546-F560 HydrophobicContact CG2-CE2 3.52Å; T546-T584 PolarHBondContact O-OG1 3.19Å
547G95.1Very high92.8Very high0 Ų044.2 Ų44.20%027%0.274CS..EExtended strand (participates in β ladder)trans-143.1-170.1174.700000111.4A529 S557A529-G547 PolarHBondContact N-O 2.85Å; A529-G547 PolarHBondContact O-N 2.84Å; G547-S557 WeakPolarHBondContact CA-OG 3.01Å
548P93.3Very high93.1Very high33 Ų3340.5 Ų40.521%0.21426%0.257CS..  trans-72.5136.2-178.726.5-32.3000109.8Y531 D582 F583Y531-P548 WeakPolarHBondContact CE2-O 3.44Å; Y531-P548 PolarHBondContact OH-O 2.81Å; P548-D582 WeakPolarHBondContact CD-O 3.17Å; P548-D582 VanDerWaalsContact CG-O 3.29Å; P548-D582 WeakPolarHBondContact CG-O 3.34Å; P548-F583 HydrophobicContact CG-CD1 4.21Å; P548-F583 HydrophobicContact CG-CE1 4.46Å
549P93.8Very high93.4Very high18 Ų1836 Ų3612%0.11723%0.227CC..  trans-70.1157174.431-34000110.9A529 S551 G552 A553 S555A529-P549 HydrophobicContact CB-CB 4.16Å; P549-S551 PolarHBondContact O-N 3.08Å; P549-G552 PolarHBondContact O-N 3.35Å; P549-A553 WeakPolarHBondContact CD-O 3.43Å; P549-A553 HydrophobicContact CG-CB 3.86Å; P549-A553 WeakPolarHBondContact CG-O 3.42Å; P549-S555 WeakPolarHBondContact CD-OG 3.45Å
550A90.1Very high93.8Very high75 Ų7535.1 Ų35.162%0.6222%0.22SC*.THydrogen-bonded Turntrans-61.8-24.7177.800000112.6E504 G552E504-A550 PolarHBondContact OE1-N 2.63Å; E504-A550 WeakPolarHBondContact OE2-CB 3.34Å; E504-A550 PolarHBondContact OE2-N 2.84Å; A550-G552 PolarHBondContact O-N 2.9Å
551S90Very high94Very high97 Ų9733.1 Ų33.168%0.67821%0.209SC*.THydrogen-bonded Turntrans-66.5-13.8174.662.70000114.2P549 A553P549-S551 PolarHBondContact O-N 3.08Å; S551-A553 PolarHBondContact O-N 3Å; S551-A553 PolarHBondContact OG-N 3.22Å
552G87.4Confident94.1Very high63 Ų6332.7 Ų32.765%0.64921%0.207SC*.  trans73.59.1-173.900000114P549 A550 K554P549-G552 PolarHBondContact O-N 3.35Å; A550-G552 PolarHBondContact O-N 2.9Å; G552-K554 PolarHBondContact O-N 3.4Å
553A88.6Confident93.8Very high54 Ų5433.6 Ų33.645%0.44621%0.211SC..  trans-58.9136.9174.600000110.7P549 S551 S555P549-A553 WeakPolarHBondContact CD-O 3.43Å; P549-A553 HydrophobicContact CG-CB 3.86Å; P549-A553 WeakPolarHBondContact CG-O 3.42Å; S551-A553 PolarHBondContact O-N 3Å; S551-A553 PolarHBondContact OG-N 3.22Å; A553-S555 PolarHBondContact O-N 3.26Å
554K86.4Confident93.6Very high215 Ų21533.5 Ų33.594%0.93521%0.21SC*.  trans-63.5121.1-179-172.1179.3-178.2179.80110.2G552G552-K554 PolarHBondContact O-N 3.4Å
555S89.3Confident93.2Very high30 Ų3035 Ų3521%0.2122%0.221CC..  trans-139.1155.4175.459.30000111P549 A553P549-S555 WeakPolarHBondContact CD-OG 3.45Å; A553-S555 PolarHBondContact O-N 3.26Å
556E91.5Very high92.8Very high83 Ų8336.7 Ų36.739%0.38823%0.232SC..  trans-98.7112.4172.3-171-167.8-16500109.3R558 R574E556-R558 HydrophobicContact CG-CG 4.29Å; E556-R558 PolarHBondContact O-N 3.4Å; E556-R558 IonicContact OE1-CZ 3.51Å; E556-R558 IonicContact OE1-NE 3.01Å; E556-R558 PolarHBondContact OE1-NE 3.15Å; E556-R558 IonicContact OE1-NH2 3.59Å; E556-R558 PolarHBondContact OE1-NH2 3.03Å; E556-R558 IonicContact OE2-CZ 3.41Å; E556-R558 IonicContact OE2-NE 2.71Å; E556-R558 PolarHBondContact OE2-NE 2.91Å; E556-R558 IonicContact OE2-NH2 3.88Å; E556-R574 WeakPolarHBondContact OE1-CD 3.38Å
557S95Very high92.5Very high2 Ų237.2 Ų37.21%0.01423%0.234CC..  trans-64131.2173.2-52.50000110.5T546 G547 R574 F581 D582T546-S557 WeakPolarHBondContact O-CA 3.39Å; T546-S557 VanDerWaalsContact O-CB 3.28Å; T546-S557 WeakPolarHBondContact O-CB 3.3Å; G547-S557 WeakPolarHBondContact CA-OG 3.01Å; S557-R574 PolarHBondContact O-NH1 3.44Å; S557-F581 WeakPolarHBondContact CB-O 3.18Å; S557-F581 VanDerWaalsContact O-CD1 3.3Å; S557-F581 WeakPolarHBondContact O-CD1 3.41Å; S557-F581 PolarHBondContact OG-O 2.79Å; S557-D582 PolarHBondContact OG-O 2.91Å
558R97.2Very high92.3Very high11 Ų1140.6 Ų40.64%0.04225%0.246CC..  trans-148.7157.9-178.8-74.3-175.5161.5-87.2-17.8110.5N101 T546 E556 F560 S572 R574N101-R558 PolarHBondContact OD1-NH2 2.77Å; T546-R558 PolarHBondContact N-O 3.38Å; T546-R558 PolarHBondContact OG1-N 2.73Å; T546-R558 PolarHBondContact OG1-O 3.38Å; E556-R558 HydrophobicContact CG-CG 4.29Å; E556-R558 PolarHBondContact O-N 3.4Å; E556-R558 IonicContact OE1-CZ 3.51Å; E556-R558 IonicContact OE1-NE 3.01Å; E556-R558 PolarHBondContact OE1-NE 3.15Å; E556-R558 IonicContact OE1-NH2 3.59Å; E556-R558 PolarHBondContact OE1-NH2 3.03Å; E556-R558 IonicContact OE2-CZ 3.41Å; E556-R558 IonicContact OE2-NE 2.71Å; E556-R558 PolarHBondContact OE2-NE 2.91Å; E556-R558 IonicContact OE2-NH2 3.88Å; R558-F560 HydrophobicContact CB-CD2 4.11Å; R558-F560 HydrophobicContact CB-CE2 3.62Å; R558-F560 HydrophobicContact CB-CZ 3.96Å; R558-S572 WeakPolarHBondContact CD-OG 3.1Å; R558-S572 PolarHBondContact NH1-OG 2.78Å; R558-S572 VanDerWaalsContact NH1-OG 3.14Å; R558-R574 HydrophobicContact CG-CB 4.28Å; R558-R574 HydrophobicContact CG-CG 4.44Å
559V98.1Very high92.4Very high0 Ų039.5 Ų39.50%024%0.238CC..EExtended strand (participates in β ladder)trans-93.6115.5159.7-176.10000107.8F543 V544 L545 S572 F573 F581 I587 V598F543-V559 HydrophobicContact CB-CG1 4.13Å; F543-V559 HydrophobicContact CD1-CG1 4.03Å; V544-V559 CarbonylContact O-C 3.55Å; V544-V559 WeakPolarHBondContact O-CA 3.47Å; L545-V559 HydrophobicContact CD1-CG2 3.83Å; V559-S572 CarbonylContact O-C 3.59Å; V559-S572 WeakPolarHBondContact O-CA 3.28Å; V559-S572 WeakPolarHBondContact O-CB 3.43Å; V559-F573 HydrophobicContact CB-CD1 4.16Å; V559-F573 HydrophobicContact CB-CD2 4.16Å; V559-F573 HydrophobicContact CB-CE1 3.74Å; V559-F573 HydrophobicContact CB-CE2 3.73Å; V559-F573 HydrophobicContact CB-CG 4.37Å; V559-F573 HydrophobicContact CB-CZ 3.51Å; V559-F573 HydrophobicContact CG1-CD1 4.42Å; V559-F573 HydrophobicContact CG1-CE1 3.6Å; V559-F573 HydrophobicContact CG1-CE2 4.18Å; V559-F573 HydrophobicContact CG1-CZ 3.46Å; V559-F573 VanDerWaalsContact CG1-CZ 3.46Å; V559-F573 HydrophobicContact CG2-CD2 4.48Å; V559-F573 HydrophobicContact CG2-CE2 3.87Å; V559-F573 HydrophobicContact CG2-CZ 4.01Å; V559-F573 PolarHBondContact N-O 3.2Å; V559-F573 PolarHBondContact O-N 2.97Å; V559-F581 HydrophobicContact CG2-CZ 4.18Å; V559-I587 HydrophobicContact CG1-CD1 3.76Å; V559-I587 HydrophobicContact CG2-CD1 4.12Å; V559-V598 HydrophobicContact CG2-CG2 3.95Å
560F97.9Very high92.3Very high2 Ų239.1 Ų39.11%0.00924%0.235CC..EExtended strand (participates in β ladder)trans-92.9141.1171.9-63.5-96.2000109.8Y105 Y525 I526 F543 V544 T546 R558 L562 L569Y105-F560 HydrophobicContact CE2-CD1 4.43Å; Y525-F560 VanDerWaalsContact O-CE1 3.26Å; Y525-F560 WeakPolarHBondContact O-CE1 3.49Å; Y525-F560 WeakPolarHBondContact O-CZ 3.35Å; I526-F560 HydrophobicContact CG1-CB 4.43Å; I526-F560 HydrophobicContact CG1-CD1 3.78Å; I526-F560 HydrophobicContact CG1-CD2 4.25Å; I526-F560 HydrophobicContact CG1-CE1 4.05Å; I526-F560 HydrophobicContact CG1-CE2 4.48Å; I526-F560 HydrophobicContact CG1-CG 3.9Å; I526-F560 HydrophobicContact CG1-CZ 4.4Å; I526-F560 HydrophobicContact CG2-CD2 4.48Å; I526-F560 HydrophobicContact CG2-CE2 4.44Å; F543-F560 CarbonylContact C-O 3.54Å; F543-F560 WeakPolarHBondContact CA-O 3.41Å; V544-F560 HydrophobicContact CB-CB 4.23Å; V544-F560 PolarHBondContact N-O 3.38Å; V544-F560 PolarHBondContact O-N 3.21Å; T546-F560 HydrophobicContact CG2-CD2 3.76Å; T546-F560 HydrophobicContact CG2-CE2 3.52Å; R558-F560 HydrophobicContact CB-CD2 4.11Å; R558-F560 HydrophobicContact CB-CE2 3.62Å; R558-F560 HydrophobicContact CB-CZ 3.96Å; F560-L562 HydrophobicContact CB-CD1 3.99Å; F560-L569 HydrophobicContact CB-CD1 3.87Å; F560-L569 HydrophobicContact CD1-CD1 3.76Å; F560-L569 HydrophobicContact CD1-CD2 4.21Å; F560-L569 HydrophobicContact CG-CD1 4.31Å
561V96.3Very high92.6Very high0 Ų036 Ų360%021%0.208CC..EExtended strand (participates in β ladder)trans-115.8117.3179.4-171.20000108.9V541 F543 L570 Y571 F573V541-V561 HydrophobicContact CB-CG1 3.83Å; V541-V561 HydrophobicContact CG1-CG1 3.86Å; V541-V561 HydrophobicContact CG2-CG1 4.21Å; F543-V561 HydrophobicContact CD1-CG1 4.41Å; F543-V561 HydrophobicContact CD1-CG2 3.76Å; F543-V561 HydrophobicContact CE1-CG1 4.23Å; F543-V561 HydrophobicContact CE1-CG2 3.87Å; V561-L570 WeakPolarHBondContact O-CB 3.35Å; V561-L570 PolarHBondContact O-N 2.87Å; V561-Y571 HydrophobicContact CB-CD1 4.13Å; V561-Y571 HydrophobicContact CB-CD2 4.24Å; V561-Y571 HydrophobicContact CB-CE1 3.81Å; V561-Y571 HydrophobicContact CB-CE2 3.95Å; V561-Y571 HydrophobicContact CB-CG 4.32Å; V561-Y571 HydrophobicContact CG1-CE1 3.82Å; V561-Y571 HydrophobicContact CG2-CD2 3.85Å; V561-Y571 HydrophobicContact CG2-CE1 4.11Å; V561-Y571 HydrophobicContact CG2-CE2 3.33Å; V561-Y571 HydrophobicContact CG2-CG 4.43Å; V561-Y571 VanDerWaalsContact CG2-CZ 3.48Å; V561-Y571 PolarHBondContact N-O 3.07Å; V561-F573 HydrophobicContact CG2-CD1 4.13Å; V561-F573 HydrophobicContact CG2-CE1 3.69Å
562L95.5Very high92.9Very high1 Ų131.3 Ų31.31%0.00518%0.175CC..EExtended strand (participates in β ladder)trans-109.9144.4179.2-71.167.8000109.4L508 I521 I526 V541 V542 V544 F560 A564 R568 L569L508-L562 HydrophobicContact CD1-CD2 4.31Å; I521-L562 HydrophobicContact CG2-CD2 4.04Å; I526-L562 HydrophobicContact CD1-CD1 4.33Å; V541-L562 CarbonylContact C-O 3.54Å; V541-L562 WeakPolarHBondContact CA-O 3.33Å; V541-L562 WeakPolarHBondContact CB-O 3.37Å; V542-L562 PolarHBondContact N-O 3.1Å; V542-L562 PolarHBondContact O-N 3.25Å; V544-L562 HydrophobicContact CB-CD1 4.37Å; V544-L562 HydrophobicContact CG2-CD1 3.75Å; F560-L562 HydrophobicContact CB-CD1 3.99Å; L562-A564 PolarHBondContact O-N 2.69Å; L562-R568 CarbonylContact C-O 3.54Å; L562-R568 VanDerWaalsContact CA-O 3.23Å; L562-R568 WeakPolarHBondContact CA-O 3.41Å; L562-L569 HydrophobicContact CD1-CD1 3.96Å; L562-L569 HydrophobicContact CG-CD1 4.48Å
563E92.2Very high93.4Very high18 Ų1828.3 Ų28.38%0.08414%0.144CC..EExtended strand (participates in β ladder)trans-68.2125.7168.3-168.6-161.9-115.700109.6S565 T566 Y567 R568 L570 H620E563-S565 VanDerWaalsContact C-N 3.31Å; E563-S565 WeakPolarHBondContact CG-OG 3.45Å; E563-S565 PolarHBondContact O-N 2.89Å; E563-S565 PolarHBondContact OE2-OG 2.81Å; E563-T566 VanDerWaalsContact OE2-CB 3.25Å; E563-T566 WeakPolarHBondContact OE2-CB 3.26Å; E563-T566 WeakPolarHBondContact OE2-CG2 3.41Å; E563-T566 PolarHBondContact OE2-N 2.76Å; E563-T566 PolarHBondContact OE2-OG1 2.92Å; E563-Y567 WeakPolarHBondContact O-CA 3.2Å; E563-Y567 PolarHBondContact O-N 2.69Å; E563-R568 PolarHBondContact N-O 2.77Å; E563-L570 HydrophobicContact CB-CD1 4.17Å; E563-L570 HydrophobicContact CB-CD2 4.24Å; E563-L570 HydrophobicContact CB-CG 4.33Å; E563-H620 VanDerWaalsContact CD-NE2 3.28Å; E563-H620 IonicContact OE1-CD2 2.82Å; E563-H620 IonicContact OE1-CE1 3.38Å; E563-H620 IonicContact OE1-NE2 3.03Å; E563-H620 PolarHBondContact OE1-NE2 2.79Å; E563-H620 IonicContact OE2-CE1 3.28Å; E563-H620 IonicContact OE2-NE2 3.52Å; E563-H620 PolarHBondContact OE2-NE2 3.25Å
564A93.4Very high93.7Very high0 Ų026.8 Ų26.80%013%0.127CC..THydrogen-bonded Turntrans-74.2-19.4-172.300000114N492 Y535 N540 V542 L562N492-A564 PolarHBondContact ND2-O 2.88Å; Y535-A564 HydrophobicContact CD2-CB 3.71Å; Y535-A564 HydrophobicContact CE2-CB 3.46Å; Y535-A564 VanDerWaalsContact CE2-CB 3.46Å; N540-A564 WeakPolarHBondContact O-CB 3.42Å; N540-A564 PolarHBondContact O-N 3.21Å; N540-A564 WeakPolarHBondContact OD1-CB 3.24Å; V542-A564 HydrophobicContact CG2-CB 3.8Å; L562-A564 PolarHBondContact O-N 2.69Å
565S90.1Very high94.2Very high32 Ų3216.7 Ų16.722%0.2248%0.083CC..THydrogen-bonded Turntrans-72-46.3174.935.70000112.6K495 N540 E563 H620K495-S565 PolarHBondContact NZ-O 2.94Å; N540-S565 PolarHBondContact ND2-OG 3.03Å; E563-S565 VanDerWaalsContact C-N 3.31Å; E563-S565 WeakPolarHBondContact CG-OG 3.45Å; E563-S565 PolarHBondContact O-N 2.89Å; E563-S565 PolarHBondContact OE2-OG 2.81Å; S565-H620 PolarHBondContact OG-CD2 3.24Å; S565-H620 PolarHBondContact OG-NE2 3.31Å
566T89.3Confident94.4Very high37 Ų3721.1 Ų21.123%0.22710%0.1CC..THydrogen-bonded Turntrans-112.2-11.2-174.365.60000114.7E563 R568E563-T566 VanDerWaalsContact OE2-CB 3.25Å; E563-T566 WeakPolarHBondContact OE2-CB 3.26Å; E563-T566 WeakPolarHBondContact OE2-CG2 3.41Å; E563-T566 PolarHBondContact OE2-N 2.76Å; E563-T566 PolarHBondContact OE2-OG1 2.92Å; T566-R568 PolarHBondContact O-N 3.03Å; T566-R568 WeakPolarHBondContact OG1-CD 3.35Å; T566-R568 VanDerWaalsContact OG1-CG 3.27Å; T566-R568 WeakPolarHBondContact OG1-CG 3.45Å; T566-R568 PolarHBondContact OG1-N 2.87Å
567Y92.6Very high94.3Very high11 Ų1122.5 Ų22.54%0.04312%0.119CC..  trans58.325.9-171.7-60.9-84.5000114.3E497 I499 V510 I521 V542 E563E497-Y567 WeakPolarHBondContact OE2-CE2 3.45Å; E497-Y567 PolarHBondContact OE2-OH 3.09Å; I499-Y567 HydrophobicContact CD1-CE1 3.84Å; I499-Y567 WeakPolarHBondContact CD1-OH 3.48Å; I499-Y567 HydrophobicContact CG1-CE1 4.07Å; I499-Y567 WeakPolarHBondContact CG1-OH 3.5Å; V510-Y567 HydrophobicContact CG1-CE2 4.46Å; V510-Y567 HydrophobicContact CG2-CE1 4.21Å; V510-Y567 HydrophobicContact CG2-CE2 4.27Å; I521-Y567 VanDerWaalsContact CD1-CB 3.49Å; I521-Y567 HydrophobicContact CD1-CD1 3.26Å; I521-Y567 HydrophobicContact CD1-CD2 3.92Å; I521-Y567 HydrophobicContact CD1-CE1 3.85Å; I521-Y567 HydrophobicContact CD1-CE2 4.43Å; I521-Y567 HydrophobicContact CD1-CG 3.28Å; I521-Y567 HydrophobicContact CG1-CG 4.16Å; V542-Y567 HydrophobicContact CG2-CE1 4.09Å; E563-Y567 WeakPolarHBondContact O-CA 3.2Å; E563-Y567 PolarHBondContact O-N 2.69Å
568R91.1Very high94Very high70 Ų7028.4 Ų28.426%0.26415%0.151SC..  trans-73135.2172.4-71.8175.1-172.4141.55.4110.1I17 L562 E563 T566 L570I17-R568 VanDerWaalsContact CG2-NH1 3.33Å; L562-R568 CarbonylContact C-O 3.54Å; L562-R568 VanDerWaalsContact CA-O 3.23Å; L562-R568 WeakPolarHBondContact CA-O 3.41Å; E563-R568 PolarHBondContact N-O 2.77Å; T566-R568 PolarHBondContact O-N 3.03Å; T566-R568 WeakPolarHBondContact OG1-CD 3.35Å; T566-R568 VanDerWaalsContact OG1-CG 3.27Å; T566-R568 WeakPolarHBondContact OG1-CG 3.45Å; T566-R568 PolarHBondContact OG1-N 2.87Å; R568-L570 PolarHBondContact O-N 3.37Å
569L93.9Very high93.8Very high10 Ų1028.9 Ų28.95%0.05216%0.155CC..EExtended strand (participates in β ladder)trans-70.1126174.6178.861.2000109.8Y105 Y525 F560 L562Y105-L569 HydrophobicContact CD1-CD2 3.92Å; Y105-L569 HydrophobicContact CD2-CD1 3.98Å; Y105-L569 HydrophobicContact CD2-CD2 3.51Å; Y105-L569 HydrophobicContact CD2-CG 3.4Å; Y105-L569 VanDerWaalsContact CD2-CG 3.4Å; Y105-L569 HydrophobicContact CE1-CD2 3.96Å; Y105-L569 HydrophobicContact CE2-CD1 4.06Å; Y105-L569 HydrophobicContact CE2-CD2 3.56Å; Y105-L569 HydrophobicContact CE2-CG 3.82Å; Y105-L569 HydrophobicContact CG-CD2 3.7Å; Y105-L569 HydrophobicContact CG-CG 3.82Å; Y525-L569 HydrophobicContact CD2-CD2 4.05Å; Y525-L569 HydrophobicContact CG-CD2 4.38Å; F560-L569 HydrophobicContact CB-CD1 3.87Å; F560-L569 HydrophobicContact CD1-CD1 3.76Å; F560-L569 HydrophobicContact CD1-CD2 4.21Å; F560-L569 HydrophobicContact CG-CD1 4.31Å; L562-L569 HydrophobicContact CD1-CD1 3.96Å; L562-L569 HydrophobicContact CG-CD1 4.48Å
570L92.8Very high93.5Very high10 Ų1031.8 Ų31.85%0.05217%0.174CC..EExtended strand (participates in β ladder)trans-99.4-58.4-176.6-58.8179.3000111I19 R24 Y105 V541 V561 E563 R568I19-L570 HydrophobicContact CG2-CD2 4.21Å; R24-L570 PolarHBondContact NH1-O 3.1Å; Y105-L570 PolarHBondContact N-O 3.28Å; V541-L570 HydrophobicContact CG1-CD1 4.18Å; V561-L570 WeakPolarHBondContact O-CB 3.35Å; V561-L570 PolarHBondContact O-N 2.87Å; E563-L570 HydrophobicContact CB-CD1 4.17Å; E563-L570 HydrophobicContact CB-CD2 4.24Å; E563-L570 HydrophobicContact CB-CG 4.33Å; R568-L570 PolarHBondContact O-N 3.37Å
571Y95Very high93.3Very high9 Ų931.7 Ų31.74%0.03517%0.173CC..EExtended strand (participates in β ladder)trans-155.4169.7179.460.1-86.5000109.3V102 V103 F295 V561 F573V102-Y571 HydrophobicContact CG1-CD2 4.4Å; V103-Y571 CarbonylContact O-C 3.56Å; V103-Y571 WeakPolarHBondContact O-CA 3.32Å; V103-Y571 WeakPolarHBondContact O-CB 3.38Å; F295-Y571 HydrophobicContact CE1-CG 4.47Å; F295-Y571 HydrophobicContact CE2-CE1 4.36Å; F295-Y571 AromaticContact CZ-CD1 3.95Å; F295-Y571 HydrophobicContact CZ-CD1 3.95Å; F295-Y571 AromaticContact CZ-CD2 3.92Å; F295-Y571 HydrophobicContact CZ-CD2 3.92Å; F295-Y571 AromaticContact CZ-CE1 3.89Å; F295-Y571 HydrophobicContact CZ-CE1 3.89Å; F295-Y571 AromaticContact CZ-CE2 3.83Å; F295-Y571 HydrophobicContact CZ-CE2 3.83Å; F295-Y571 AromaticContact CZ-CG 3.98Å; F295-Y571 HydrophobicContact CZ-CG 3.98Å; F295-Y571 AromaticContact CZ-CZ 3.83Å; V561-Y571 HydrophobicContact CB-CD1 4.13Å; V561-Y571 HydrophobicContact CB-CD2 4.24Å; V561-Y571 HydrophobicContact CB-CE1 3.81Å; V561-Y571 HydrophobicContact CB-CE2 3.95Å; V561-Y571 HydrophobicContact CB-CG 4.32Å; V561-Y571 HydrophobicContact CG1-CE1 3.82Å; V561-Y571 HydrophobicContact CG2-CD2 3.85Å; V561-Y571 HydrophobicContact CG2-CE1 4.11Å; V561-Y571 HydrophobicContact CG2-CE2 3.33Å; V561-Y571 HydrophobicContact CG2-CG 4.43Å; V561-Y571 VanDerWaalsContact CG2-CZ 3.48Å; V561-Y571 PolarHBondContact N-O 3.07Å; Y571-F573 HydrophobicContact CD2-CD1 4.02Å; Y571-F573 AromaticContact CE2-CD1 3.73Å; Y571-F573 HydrophobicContact CE2-CD1 3.73Å; Y571-F573 HydrophobicContact CE2-CE1 4.05Å
572S96.9Very high93.1Very high0 Ų036.1 Ų36.10%020%0.197CC..EExtended strand (participates in β ladder)trans-137.2157.6167.969.40000110.6V102 V103 Y105 R558 V559V102-S572 CarbonylContact C-O 3.57Å; V102-S572 WeakPolarHBondContact CA-O 3.37Å; V103-S572 PolarHBondContact N-O 2.77Å; V103-S572 PolarHBondContact O-N 3Å; Y105-S572 PolarHBondContact OH-OG 3.24Å; Y105-S572 VanDerWaalsContact OH-OG 3.1Å; R558-S572 WeakPolarHBondContact CD-OG 3.1Å; R558-S572 PolarHBondContact NH1-OG 2.78Å; R558-S572 VanDerWaalsContact NH1-OG 3.14Å; V559-S572 CarbonylContact O-C 3.59Å; V559-S572 WeakPolarHBondContact O-CA 3.28Å; V559-S572 WeakPolarHBondContact O-CB 3.43Å
573F97.4Very high92.9Very high0 Ų040.9 Ų40.90%022%0.218CC..EExtended strand (participates in β ladder)trans-147.3156.2-179.462.5-89.8000111.8N101 V102 V297 F299 V559 V561 Y571 A609 I611N101-F573 WeakPolarHBondContact O-CA 3.18Å; V102-F573 HydrophobicContact CG2-CB 4.14Å; V297-F573 HydrophobicContact CB-CB 4.29Å; V297-F573 HydrophobicContact CB-CD2 4.19Å; V297-F573 HydrophobicContact CB-CG 4.26Å; V297-F573 HydrophobicContact CG1-CD2 3.72Å; V297-F573 HydrophobicContact CG1-CE2 3.97Å; V297-F573 HydrophobicContact CG1-CG 4.27Å; V297-F573 HydrophobicContact CG2-CB 3.94Å; V297-F573 HydrophobicContact CG2-CD1 4.03Å; V297-F573 HydrophobicContact CG2-CD2 4.08Å; V297-F573 HydrophobicContact CG2-CG 3.76Å; F299-F573 AromaticContact CE2-CD2 3.85Å; F299-F573 HydrophobicContact CE2-CD2 3.85Å; F299-F573 HydrophobicContact CE2-CE2 4.45Å; F299-F573 AromaticContact CZ-CD2 3.57Å; F299-F573 HydrophobicContact CZ-CD2 3.57Å; F299-F573 AromaticContact CZ-CE2 3.87Å; F299-F573 HydrophobicContact CZ-CE2 3.87Å; V559-F573 HydrophobicContact CB-CD1 4.16Å; V559-F573 HydrophobicContact CB-CD2 4.16Å; V559-F573 HydrophobicContact CB-CE1 3.74Å; V559-F573 HydrophobicContact CB-CE2 3.73Å; V559-F573 HydrophobicContact CB-CG 4.37Å; V559-F573 HydrophobicContact CB-CZ 3.51Å; V559-F573 HydrophobicContact CG1-CD1 4.42Å; V559-F573 HydrophobicContact CG1-CE1 3.6Å; V559-F573 HydrophobicContact CG1-CE2 4.18Å; V559-F573 HydrophobicContact CG1-CZ 3.46Å; V559-F573 VanDerWaalsContact CG1-CZ 3.46Å; V559-F573 HydrophobicContact CG2-CD2 4.48Å; V559-F573 HydrophobicContact CG2-CE2 3.87Å; V559-F573 HydrophobicContact CG2-CZ 4.01Å; V559-F573 PolarHBondContact N-O 3.2Å; V559-F573 PolarHBondContact O-N 2.97Å; V561-F573 HydrophobicContact CG2-CD1 4.13Å; V561-F573 HydrophobicContact CG2-CE1 3.69Å; Y571-F573 HydrophobicContact CD2-CD1 4.02Å; Y571-F573 AromaticContact CE2-CD1 3.73Å; Y571-F573 HydrophobicContact CE2-CD1 3.73Å; Y571-F573 HydrophobicContact CE2-CE1 4.05Å; F573-A609 HydrophobicContact CE2-CB 3.99Å; F573-I611 HydrophobicContact CE1-CD1 4.32Å; F573-I611 HydrophobicContact CZ-CD1 4.35Å
574R96.8Very high93.1Very high22 Ų2240 Ų408%0.08321%0.214CC..EExtended strand (participates in β ladder)trans-151165.3172.463163.6-72.7141-10.3108.6N101 F299 E556 S557 R558 F581N101-R574 HydrophobicContact CB-CG 4.32Å; N101-R574 WeakPolarHBondContact CB-O 3.47Å; N101-R574 PolarHBondContact O-N 2.84Å; F299-R574 WeakPolarHBondContact CE2-O 3.2Å; E556-R574 WeakPolarHBondContact OE1-CD 3.38Å; S557-R574 PolarHBondContact O-NH1 3.44Å; R558-R574 HydrophobicContact CG-CB 4.28Å; R558-R574 HydrophobicContact CG-CG 4.44Å; R574-F581 HydrophobicContact CB-CD1 3.86Å; R574-F581 HydrophobicContact CB-CE1 3.95Å
575P96.7Very high93.2Very high2 Ų240.2 Ų40.21%0.01322%0.215CC..  trans-72171.9173.133.4-37.7000111.5F299 V579 F581 L607F299-P575 HydrophobicContact CB-CB 4.07Å; F299-P575 HydrophobicContact CD1-CB 3.94Å; F299-P575 HydrophobicContact CD1-CG 4.41Å; F299-P575 HydrophobicContact CD2-CB 3.81Å; F299-P575 HydrophobicContact CE1-CB 4.26Å; F299-P575 HydrophobicContact CE1-CG 4.38Å; F299-P575 HydrophobicContact CE2-CB 4.15Å; F299-P575 HydrophobicContact CG-CB 3.68Å; F299-P575 HydrophobicContact CZ-CB 4.35Å; P575-V579 HydrophobicContact CB-CB 3.71Å; P575-V579 HydrophobicContact CB-CG1 3.82Å; P575-V579 HydrophobicContact CB-CG2 4.19Å; P575-V579 HydrophobicContact CG-CB 3.9Å; P575-V579 HydrophobicContact CG-CG1 3.8Å; P575-F581 VanDerWaalsContact CD-CG 3.42Å; P575-F581 HydrophobicContact CG-CB 3.85Å; P575-F581 HydrophobicContact CG-CD2 3.62Å; P575-F581 HydrophobicContact CG-CE2 4.32Å; P575-F581 HydrophobicContact CG-CG 3.78Å; P575-L607 HydrophobicContact CG-CD1 4.32Å
576E92.7Very high93.6Very high123 Ų12339.5 Ų39.558%0.57521%0.21SC*.  trans-59.6156.2172.5-66.3179.4-177.100111.7N578 V579E576-N578 VanDerWaalsContact CB-OD1 3.23Å; E576-N578 WeakPolarHBondContact CB-OD1 3.33Å; E576-N578 PolarHBondContact O-N 2.79Å; E576-V579 PolarHBondContact O-N 2.87Å
577S89Confident94Very high112 Ų11238 Ų3878%0.78320%0.2SC*.THydrogen-bonded Turntrans-62.4-17.7-169.4-53.50000115
578N89.9Confident94.3Very high126 Ų12637.6 Ų37.667%0.67420%0.199SC*.THydrogen-bonded Turntrans-81.4-12.2175.761.8-33.9000113.6E576E576-N578 VanDerWaalsContact CB-OD1 3.23Å; E576-N578 WeakPolarHBondContact CB-OD1 3.33Å; E576-N578 PolarHBondContact O-N 2.79Å
579V92.2Very high94.5Very high22 Ų2234.6 Ų34.613%0.13319%0.189CC..SBendtrans-96.9127.5177.7179.60000109.2T301 P575 E576 F581 L607T301-V579 HydrophobicContact CG2-CB 4.48Å; T301-V579 HydrophobicContact CG2-CG1 3.58Å; T301-V579 HydrophobicContact CG2-CG2 4.07Å; P575-V579 HydrophobicContact CB-CB 3.71Å; P575-V579 HydrophobicContact CB-CG1 3.82Å; P575-V579 HydrophobicContact CB-CG2 4.19Å; P575-V579 HydrophobicContact CG-CB 3.9Å; P575-V579 HydrophobicContact CG-CG1 3.8Å; E576-V579 PolarHBondContact O-N 2.87Å; V579-F581 PolarHBondContact O-N 2.9Å; V579-L607 HydrophobicContact CG1-CD1 4.13Å; V579-L607 HydrophobicContact CG1-CD2 3.97Å
580P91.3Very high94.4Very high60 Ų6034.4 Ų34.439%0.3919%0.189SC..  trans-56130.1176.2-24.934000111.6L600 P603P580-L600 HydrophobicContact CB-CD2 3.9Å; P580-L600 VanDerWaalsContact O-CD2 3.25Å; P580-L600 WeakPolarHBondContact O-CD2 3.49Å; P580-P603 HydrophobicContact CB-CG 4.07Å; P580-P603 HydrophobicContact CG-CG 4.07Å
581F94.6Very high94.1Very high1 Ų137.2 Ų37.20%0.00422%0.22CC..  trans-146.39.7176.1-149.2-114.4000113.5F299 L545 S557 V559 R574 P575 V579 T584 V598 L600 L607F299-F581 HydrophobicContact CE1-CE2 4.31Å; L545-F581 HydrophobicContact CD1-CZ 4.26Å; S557-F581 WeakPolarHBondContact CB-O 3.18Å; S557-F581 VanDerWaalsContact O-CD1 3.3Å; S557-F581 WeakPolarHBondContact O-CD1 3.41Å; S557-F581 PolarHBondContact OG-O 2.79Å; V559-F581 HydrophobicContact CG2-CZ 4.18Å; R574-F581 HydrophobicContact CB-CD1 3.86Å; R574-F581 HydrophobicContact CB-CE1 3.95Å; P575-F581 VanDerWaalsContact CD-CG 3.42Å; P575-F581 HydrophobicContact CG-CB 3.85Å; P575-F581 HydrophobicContact CG-CD2 3.62Å; P575-F581 HydrophobicContact CG-CE2 4.32Å; P575-F581 HydrophobicContact CG-CG 3.78Å; V579-F581 PolarHBondContact O-N 2.9Å; F581-T584 HydrophobicContact CD1-CG2 3.99Å; F581-T584 HydrophobicContact CD2-CG2 3.88Å; F581-T584 HydrophobicContact CE1-CG2 3.87Å; F581-T584 HydrophobicContact CE2-CG2 3.77Å; F581-T584 HydrophobicContact CG-CG2 3.99Å; F581-T584 HydrophobicContact CZ-CG2 3.76Å; F581-T584 WeakPolarHBondContact O-CG2 3.44Å; F581-V598 HydrophobicContact CE2-CB 4.27Å; F581-V598 HydrophobicContact CE2-CG1 3.84Å; F581-V598 HydrophobicContact CZ-CG1 4.12Å; F581-V598 HydrophobicContact CZ-CG2 4.5Å; F581-L600 HydrophobicContact CD2-CD1 4.41Å; F581-L607 HydrophobicContact CD2-CD1 3.57Å; F581-L607 HydrophobicContact CE2-CD1 3.81Å
582D90.6Very high93.7Very high93 Ų9344.7 Ų44.750%0.49725%0.253SS..THydrogen-bonded Turntrans-83.4-23.4-171-62.5-26.7000113.2P548 S557P548-D582 WeakPolarHBondContact CD-O 3.17Å; P548-D582 VanDerWaalsContact CG-O 3.29Å; P548-D582 WeakPolarHBondContact CG-O 3.34Å; S557-D582 PolarHBondContact OG-O 2.91Å
583F92.7Very high93.4Very high101 Ų10145.1 Ų45.144%0.44326%0.256SS..THydrogen-bonded Turntrans-11746.9-177.9-63.4-82.7000112.4P548 L600 L601 N602P548-F583 HydrophobicContact CG-CD1 4.21Å; P548-F583 HydrophobicContact CG-CE1 4.46Å; F583-L600 CarbonylContact O-C 3.54Å; F583-L600 VanDerWaalsContact O-CA 3.25Å; F583-L600 WeakPolarHBondContact O-CA 3.31Å; F583-L601 PolarHBondContact O-N 2.87Å; F583-N602 HydrophobicContact CB-CB 4.18Å; F583-N602 WeakPolarHBondContact CB-O 3.44Å; F583-N602 HydrophobicContact CD2-CB 4.03Å; F583-N602 VanDerWaalsContact CD2-O 3.23Å; F583-N602 WeakPolarHBondContact CD2-O 3.43Å; F583-N602 HydrophobicContact CG-CB 4.08Å
584T95.9Very high93.2Very high0 Ų048.1 Ų48.10%027%0.272CS..EExtended strand (participates in β ladder)trans-63.5149.5176.4510000112.3L545 T546 F581 V598 S599 L600L545-T584 HydrophobicContact CD1-CG2 3.97Å; T546-T584 PolarHBondContact O-OG1 3.19Å; F581-T584 HydrophobicContact CD1-CG2 3.99Å; F581-T584 HydrophobicContact CD2-CG2 3.88Å; F581-T584 HydrophobicContact CE1-CG2 3.87Å; F581-T584 HydrophobicContact CE2-CG2 3.77Å; F581-T584 HydrophobicContact CG-CG2 3.99Å; F581-T584 HydrophobicContact CZ-CG2 3.76Å; F581-T584 WeakPolarHBondContact O-CG2 3.44Å; T584-V598 HydrophobicContact CG2-CG1 3.84Å; T584-S599 CarbonylContact C-O 3.53Å; T584-S599 WeakPolarHBondContact CA-O 3.29Å; T584-L600 HydrophobicContact CG2-CD1 4.24Å; T584-L600 HydrophobicContact CG2-CG 4.38Å
585H96.2Very high93.1Very high4 Ų449.1 Ų49.12%0.01928%0.278CS..EExtended strand (participates in β ladder)trans-141.9-46.8-174.1-171.7-96.6000116S314 H380 H487 Y531 S599 L601S314-H585 PolarHBondContact O-CE1 2.94Å; S314-H585 PolarHBondContact O-ND1 2.88Å; H380-H585 AromaticContact CE1-CE1 3.82Å; H380-H585 AromaticContact NE2-CE1 3.55Å; H380-H585 AromaticContact NE2-NE2 3.53Å; H487-H585 AromaticContact CE1-CD2 3.85Å; H487-H585 AromaticContact CE1-CE1 3.77Å; H487-H585 AromaticContact CE1-NE2 3.43Å; H487-H585 PolarHBondContact CE1-NE2 3.23Å; H487-H585 AromaticContact NE2-CD2 3.95Å; H487-H585 AromaticContact NE2-NE2 3.41Å; H487-H585 PolarHBondContact NE2-NE2 3.46Å; Y531-H585 AromaticContact CD1-CD2 3.77Å; H585-S599 PolarHBondContact N-O 2.98Å; H585-L601 HydrophobicContact CB-CD1 4.09Å; H585-L601 HydrophobicContact CB-CD2 4.27Å; H585-L601 HydrophobicContact CB-CG 3.7Å; H585-L601 WeakPolarHBondContact CD2-CD1 3.27Å
586S97.8Very high93.1Very high16 Ų1649 Ų4911%0.11228%0.277CS..EExtended strand (participates in β ladder)trans-135.3153.7-176.3-168.70000110.9I316 L545 V598 S599I316-S586 PolarHBondContact N-OG 3.45Å; I316-S586 VanDerWaalsContact N-OG 3.11Å; L545-S586 WeakPolarHBondContact CD2-O 3.26Å; S586-V598 WeakPolarHBondContact O-CA 3.48Å; S586-S599 WeakPolarHBondContact CB-OG 3.39Å; S586-S599 PolarHBondContact N-OG 2.98Å; S586-S599 PolarHBondContact O-N 2.83Å
587I98.4Very high93.3Very high7 Ų743.2 Ų43.24%0.03625%0.25CC..EExtended strand (participates in β ladder)trans-135.8137.9-174.7-167167.8000110.4A532 K534 F543 L545 V559 V596 F597 V598A532-I587 HydrophobicContact CB-CB 4.41Å; A532-I587 HydrophobicContact CB-CG2 3.61Å; K534-I587 HydrophobicContact CB-CG2 3.93Å; F543-I587 HydrophobicContact CB-CD1 3.66Å; L545-I587 HydrophobicContact CB-CB 4.23Å; L545-I587 HydrophobicContact CB-CD1 4.24Å; L545-I587 HydrophobicContact CB-CG2 4.33Å; L545-I587 HydrophobicContact CD2-CB 4.11Å; V559-I587 HydrophobicContact CG1-CD1 3.76Å; V559-I587 HydrophobicContact CG2-CD1 4.12Å; I587-V596 HydrophobicContact CD1-CG1 3.72Å; I587-V596 HydrophobicContact CG1-CG1 3.7Å; I587-F597 VanDerWaalsContact CA-O 3.3Å; I587-F597 WeakPolarHBondContact CA-O 3.28Å; I587-F597 WeakPolarHBondContact CG1-O 3.28Å; I587-V598 HydrophobicContact CD1-CG2 4.46Å; I587-V598 HydrophobicContact CG1-CG2 4.3Å
588A98Very high93.7Very high1 Ų137.9 Ų37.91%0.00821%0.212CC..EExtended strand (participates in β ladder)trans-133.2156.3170.300000109.6I316 M318 L324 V596 F597I316-A588 HydrophobicContact CB-CB 4.49Å; I316-A588 HydrophobicContact CD1-CB 4.11Å; I316-A588 HydrophobicContact CG1-CB 3.99Å; M318-A588 HydrophobicContact CG-CB 4.39Å; M318-A588 HydrophobicContact SD-CB 4.3Å; L324-A588 HydrophobicContact CD1-CB 3.83Å; A588-V596 CarbonylContact O-C 3.15Å; A588-V596 WeakPolarHBondContact O-CA 3.49Å; A588-F597 HydrophobicContact CB-CB 4.44Å; A588-F597 PolarHBondContact N-O 2.81Å; A588-F597 PolarHBondContact O-N 2.9Å
589S96.3Very high94Very high8 Ų831.9 Ų31.96%0.05618%0.18CC..EExtended strand (participates in β ladder)trans-129.3135.7177.162.60000109.8M318 K534 E595M318-S589 WeakPolarHBondContact CG-O 3.34Å; K534-S589 WeakPolarHBondContact CG-OG 3.34Å; S589-E595 CarbonylContact C-O 3.41Å; S589-E595 WeakPolarHBondContact CA-O 3.43Å
590G92.3Very high94.2Very high6 Ų630.8 Ų30.86%0.06217%0.174CC..  trans-63.9164.817300000112.2K592 C593 E595G590-K592 PolarHBondContact O-N 3.05Å; G590-K592 VanDerWaalsContact O-N 3.08Å; G590-C593 PolarHBondContact O-N 3.43Å; G590-E595 PolarHBondContact N-O 3.36Å
591G85.1Confident94.2Very high68 Ų6829.5 Ų29.570%0.70116%0.163SC*.THydrogen-bonded Turntrans-60.8-21.8-172.500000115.3P538P538-G591 WeakPolarHBondContact CG-O 3.47Å
592K86.8Confident93.9Very high167 Ų16734.1 Ų34.173%0.72619%0.188SC*.THydrogen-bonded Turntrans-97.60.3176.2-67.5179.3-177.11760113.9G590 D594G590-K592 PolarHBondContact O-N 3.05Å; G590-K592 VanDerWaalsContact O-N 3.08Å; K592-D594 WeakPolarHBondContact CB-OD1 3.25Å; K592-D594 PolarHBondContact O-N 3.18Å; K592-D594 VanDerWaalsContact O-N 3.09Å
593C91.1Very high93.9Very high9 Ų932.6 Ų32.66%0.06118%0.183CC..SBendtrans61.76.9-175.4-42.30000115.4C536 A539 G590C536-C593 HydrophobicContact CB-CB 3.94Å; C536-C593 WeakPolarHBondContact CB-SG 3.25Å; C536-C593 VanDerWaalsContact SG-CA 3.52Å; C536-C593 WeakPolarHBondContact SG-CB 3.21Å; C536-C593 CovalentContact SG-SG 2.02Å; C536-C593 PolarHBondContact SG-SG 3.03Å; A539-C593 HydrophobicContact CB-CB 3.64Å; A539-C593 VanDerWaalsContact CB-SG 3.58Å; G590-C593 PolarHBondContact O-N 3.43Å
594D91.9Very high93.9Very high62 Ų6232.4 Ų32.433%0.33218%0.18SC..SBendtrans-84.3-25.317656.5-8.8000112K592 T610 I611K592-D594 WeakPolarHBondContact CB-OD1 3.25Å; K592-D594 PolarHBondContact O-N 3.18Å; K592-D594 VanDerWaalsContact O-N 3.09Å; D594-T610 CarbonylContact O-C 3.5Å; D594-T610 VanDerWaalsContact O-CA 3.31Å; D594-T610 WeakPolarHBondContact O-CA 3.42Å; D594-I611 PolarHBondContact O-N 2.92Å
595E94.7Very high93.7Very high44 Ų4434.3 Ų34.321%0.20619%0.192CC..EExtended strand (participates in β ladder)trans-106.5128.9172.8-61.2-173.8151.400110.8S589 G590 F597 K608 A609S589-E595 CarbonylContact C-O 3.41Å; S589-E595 WeakPolarHBondContact CA-O 3.43Å; G590-E595 PolarHBondContact N-O 3.36Å; E595-F597 HydrophobicContact CB-CE2 4.17Å; E595-F597 HydrophobicContact CB-CZ 4.31Å; E595-K608 VanDerWaalsContact CD-NZ 3.32Å; E595-K608 WeakPolarHBondContact OE1-CE 3.49Å; E595-K608 IonicContact OE1-NZ 2.77Å; E595-K608 PolarHBondContact OE1-NZ 2.89Å; E595-K608 IonicContact OE2-NZ 2.91Å; E595-A609 WeakPolarHBondContact CA-O 3.47Å
596V97.2Very high93.7Very high0 Ų034.4 Ų34.40%019%0.192CC..EExtended strand (participates in β ladder)trans-126.3128174.8178.90000108.6F543 I587 A588 V598 A609 I611F543-V596 HydrophobicContact CD1-CG2 4.15Å; F543-V596 HydrophobicContact CD2-CG2 4.4Å; F543-V596 HydrophobicContact CE1-CG2 3.76Å; F543-V596 HydrophobicContact CE2-CG2 4Å; F543-V596 HydrophobicContact CG-CG2 4.46Å; F543-V596 HydrophobicContact CZ-CG2 3.67Å; I587-V596 HydrophobicContact CD1-CG1 3.72Å; I587-V596 HydrophobicContact CG1-CG1 3.7Å; A588-V596 CarbonylContact O-C 3.15Å; A588-V596 WeakPolarHBondContact O-CA 3.49Å; V596-V598 HydrophobicContact CG1-CG2 4.42Å; V596-A609 HydrophobicContact CB-CB 4.32Å; V596-A609 PolarHBondContact N-O 2.98Å; V596-A609 WeakPolarHBondContact O-CA 3.47Å; V596-A609 WeakPolarHBondContact O-CB 3.48Å; V596-A609 PolarHBondContact O-N 3.43Å; V596-I611 HydrophobicContact CG2-CD1 3.81Å
597F97.6Very high93.6Very high0 Ų033.7 Ų33.70%019%0.187CC..EExtended strand (participates in β ladder)trans-104.8137178.3-56.8-87.5000109.3W303 I316 M318 L324 I587 A588 E595 L607 K608W303-F597 AromaticContact CH2-CD1 3.84Å; W303-F597 HydrophobicContact CH2-CD1 3.84Å; W303-F597 AromaticContact CH2-CE1 3.47Å; W303-F597 HydrophobicContact CH2-CE1 3.47Å; W303-F597 VanDerWaalsContact CH2-CE1 3.47Å; W303-F597 AromaticContact CZ2-CD1 3.67Å; W303-F597 HydrophobicContact CZ2-CD1 3.67Å; W303-F597 AromaticContact CZ2-CE1 3.71Å; W303-F597 HydrophobicContact CZ2-CE1 3.71Å; W303-F597 AromaticContact CZ3-CE1 3.95Å; W303-F597 HydrophobicContact CZ3-CE1 3.95Å; I316-F597 HydrophobicContact CD1-CB 3.9Å; I316-F597 WeakPolarHBondContact CD1-O 3.25Å; M318-F597 HydrophobicContact CE-CE2 4.27Å; M318-F597 HydrophobicContact SD-CD2 4.03Å; M318-F597 HydrophobicContact SD-CE2 3.94Å; L324-F597 HydrophobicContact CD1-CB 3.91Å; L324-F597 HydrophobicContact CD1-CD1 4.47Å; L324-F597 HydrophobicContact CD1-CD2 3.85Å; L324-F597 HydrophobicContact CD1-CG 3.82Å; L324-F597 HydrophobicContact CD2-CB 4.35Å; L324-F597 HydrophobicContact CD2-CD1 4.11Å; L324-F597 HydrophobicContact CD2-CG 4.2Å; I587-F597 VanDerWaalsContact CA-O 3.3Å; I587-F597 WeakPolarHBondContact CA-O 3.28Å; I587-F597 WeakPolarHBondContact CG1-O 3.28Å; A588-F597 HydrophobicContact CB-CB 4.44Å; A588-F597 PolarHBondContact N-O 2.81Å; A588-F597 PolarHBondContact O-N 2.9Å; E595-F597 HydrophobicContact CB-CE2 4.17Å; E595-F597 HydrophobicContact CB-CZ 4.31Å; F597-L607 VanDerWaalsContact CA-O 3.29Å; F597-L607 WeakPolarHBondContact CA-O 3.22Å; F597-K608 HydrophobicContact CD1-CB 4.05Å; F597-K608 HydrophobicContact CD1-CG 4.08Å; F597-K608 HydrophobicContact CE1-CB 4Å; F597-K608 HydrophobicContact CE1-CD 3.78Å; F597-K608 HydrophobicContact CE1-CG 3.62Å; F597-K608 HydrophobicContact CZ-CD 4.32Å; F597-K608 HydrophobicContact CZ-CG 4.29Å
598V97.7Very high93.5Very high0 Ų034.5 Ų34.50%019%0.19CC..EExtended strand (participates in β ladder)trans-129.1129178179.50000109L545 V559 F581 T584 S586 I587 V596 L600 L607L545-V598 HydrophobicContact CD1-CG1 3.74Å; L545-V598 HydrophobicContact CD1-CG2 4.3Å; L545-V598 HydrophobicContact CD2-CG1 3.92Å; V559-V598 HydrophobicContact CG2-CG2 3.95Å; F581-V598 HydrophobicContact CE2-CB 4.27Å; F581-V598 HydrophobicContact CE2-CG1 3.84Å; F581-V598 HydrophobicContact CZ-CG1 4.12Å; F581-V598 HydrophobicContact CZ-CG2 4.5Å; T584-V598 HydrophobicContact CG2-CG1 3.84Å; S586-V598 WeakPolarHBondContact O-CA 3.48Å; I587-V598 HydrophobicContact CD1-CG2 4.46Å; I587-V598 HydrophobicContact CG1-CG2 4.3Å; V596-V598 HydrophobicContact CG1-CG2 4.42Å; V598-L600 HydrophobicContact CG1-CD1 4.32Å; V598-L607 PolarHBondContact N-O 2.84Å; V598-L607 PolarHBondContact O-N 2.91Å
599S96.6Very high93.4Very high0 Ų034.4 Ų34.40%019%0.19CC..EExtended strand (participates in β ladder)trans-97.3146172.873.80000112I313 T584 H585 S586I313-S599 VanDerWaalsContact CG2-CB 3.43Å; T584-S599 CarbonylContact C-O 3.53Å; T584-S599 WeakPolarHBondContact CA-O 3.29Å; H585-S599 PolarHBondContact N-O 2.98Å; S586-S599 WeakPolarHBondContact CB-OG 3.39Å; S586-S599 PolarHBondContact N-OG 2.98Å; S586-S599 PolarHBondContact O-N 2.83Å
600L95.2Very high93.4Very high0 Ų036 Ų360%020%0.199CC..EExtended strand (participates in β ladder)trans-113.6141.7171.6-78.872.2000110.7P580 F581 F583 T584 V598 P603 V605 L607P580-L600 HydrophobicContact CB-CD2 3.9Å; P580-L600 VanDerWaalsContact O-CD2 3.25Å; P580-L600 WeakPolarHBondContact O-CD2 3.49Å; F581-L600 HydrophobicContact CD2-CD1 4.41Å; F583-L600 CarbonylContact O-C 3.54Å; F583-L600 VanDerWaalsContact O-CA 3.25Å; F583-L600 WeakPolarHBondContact O-CA 3.31Å; T584-L600 HydrophobicContact CG2-CD1 4.24Å; T584-L600 HydrophobicContact CG2-CG 4.38Å; V598-L600 HydrophobicContact CG1-CD1 4.32Å; L600-P603 CarbonylContact C-O 3.58Å; L600-P603 VanDerWaalsContact CB-O 3.22Å; L600-P603 WeakPolarHBondContact CB-O 2.92Å; L600-V605 HydrophobicContact CB-CB 4.47Å; L600-V605 PolarHBondContact N-O 2.7Å; L600-L607 HydrophobicContact CD1-CD1 3.91Å; L600-L607 HydrophobicContact CD1-CG 4.21Å
601L91.7Very high93.5Very high32 Ų3236.2 Ų36.217%0.16820%0.199CC..SBendtrans-83-19.9172.7-71.6173.7000113.1Q312 I313 F583 H585 Y604Q312-L601 HydrophobicContact CG-CD2 3.39Å; I313-L601 VanDerWaalsContact O-CD2 3.31Å; I313-L601 WeakPolarHBondContact O-CD2 3.29Å; F583-L601 PolarHBondContact O-N 2.87Å; H585-L601 HydrophobicContact CB-CD1 4.09Å; H585-L601 HydrophobicContact CB-CD2 4.27Å; H585-L601 HydrophobicContact CB-CG 3.7Å; H585-L601 WeakPolarHBondContact CD2-CD1 3.27Å; L601-Y604 WeakPolarHBondContact O-CD1 3.26Å; L601-Y604 WeakPolarHBondContact O-CE1 3.37Å
602N88.6Confident93.7Very high99 Ų9937.6 Ų37.653%0.52919%0.186SC..SBendtrans-159.9116.5177-168.42.4000110.7F583F583-N602 HydrophobicContact CB-CB 4.18Å; F583-N602 WeakPolarHBondContact CB-O 3.44Å; F583-N602 HydrophobicContact CD2-CB 4.03Å; F583-N602 VanDerWaalsContact CD2-O 3.23Å; F583-N602 WeakPolarHBondContact CD2-O 3.43Å; F583-N602 HydrophobicContact CG-CB 4.08Å
603P90.9Very high93.3Very high60 Ų6031.2 Ų31.239%0.3916%0.164SC..SBendcis-61.5164.2-14.128.9-35.2000111.6P580 L600 V605P580-P603 HydrophobicContact CB-CG 4.07Å; P580-P603 HydrophobicContact CG-CG 4.07Å; L600-P603 CarbonylContact C-O 3.58Å; L600-P603 VanDerWaalsContact CB-O 3.22Å; L600-P603 WeakPolarHBondContact CB-O 2.92Å; P603-V605 HydrophobicContact CB-CG2 3.96Å; P603-V605 HydrophobicContact CG-CG2 3.63Å; P603-V605 PolarHBondContact O-N 3.23Å
604Y91.9Very high92Very high98 Ų9832.2 Ų32.238%0.38417%0.173SC..  trans-72.672178.9-49.6-31.4000111.3G311 Q312 S333 L601G311-Y604 VanDerWaalsContact C-CD2 3.5Å; Q312-Y604 VanDerWaalsContact CA-CD1 3.5Å; Q312-Y604 HydrophobicContact CB-CD1 3.97Å; Q312-Y604 HydrophobicContact CB-CE1 3.54Å; Q312-Y604 HydrophobicContact CB-CE2 4.44Å; Q312-Y604 HydrophobicContact CG-CD1 4.22Å; Q312-Y604 HydrophobicContact CG-CE1 3.82Å; S333-Y604 PolarHBondContact OG-OH 3.43Å; L601-Y604 WeakPolarHBondContact O-CD1 3.26Å; L601-Y604 WeakPolarHBondContact O-CE1 3.37Å
605V92Very high90.5Very high39 Ų3931.1 Ų31.124%0.23618%0.176CC..  trans-111.6144.5-172.4172.50000110.3L600 P603 L607L600-V605 HydrophobicContact CB-CB 4.47Å; L600-V605 PolarHBondContact N-O 2.7Å; P603-V605 HydrophobicContact CB-CG2 3.96Å; P603-V605 HydrophobicContact CG-CG2 3.63Å; P603-V605 PolarHBondContact O-N 3.23Å; V605-L607 HydrophobicContact CG1-CD2 3.6Å; V605-L607 HydrophobicContact CG1-CG 3.98Å
606L95Very high88.6Confident6 Ų633.8 Ų33.83%0.03120%0.197CC..EExtended strand (participates in β ladder)trans-117.8109.8173.8-177.667.1000109.4W303 L304 I313 I316 L324 V326 I361W303-L606 HydrophobicContact CH2-CD2 4.22Å; W303-L606 HydrophobicContact CZ2-CD2 3.55Å; W303-L606 HydrophobicContact CZ2-CG 3.85Å; W303-L606 PolarHBondContact NE1-O 3.37Å; L304-L606 HydrophobicContact CD1-CD2 4.49Å; L304-L606 HydrophobicContact CD2-CD2 4.34Å; I313-L606 HydrophobicContact CD1-CB 4.15Å; I316-L606 HydrophobicContact CD1-CD1 4.14Å; I316-L606 HydrophobicContact CG2-CD1 4.18Å; L324-L606 HydrophobicContact CD2-CD1 3.9Å; L324-L606 HydrophobicContact CD2-CD2 3.42Å; L324-L606 VanDerWaalsContact CD2-CD2 3.42Å; L324-L606 HydrophobicContact CD2-CG 4.11Å; V326-L606 HydrophobicContact CG2-CD2 4.1Å; I361-L606 HydrophobicContact CD1-CD2 4.2Å
607L95.8Very high86.4Confident1 Ų134.6 Ų34.61%0.00520%0.202CC..EExtended strand (participates in β ladder)trans-94.5140.5-179.3-61.3178.7000110.5F299 T301 P575 V579 F581 F597 V598 L600 V605F299-L607 HydrophobicContact CD1-CB 4.29Å; F299-L607 HydrophobicContact CD1-CD1 4.4Å; T301-L607 HydrophobicContact CG2-CD2 3.56Å; P575-L607 HydrophobicContact CG-CD1 4.32Å; V579-L607 HydrophobicContact CG1-CD1 4.13Å; V579-L607 HydrophobicContact CG1-CD2 3.97Å; F581-L607 HydrophobicContact CD2-CD1 3.57Å; F581-L607 HydrophobicContact CE2-CD1 3.81Å; F597-L607 VanDerWaalsContact CA-O 3.29Å; F597-L607 WeakPolarHBondContact CA-O 3.22Å; V598-L607 PolarHBondContact N-O 2.84Å; V598-L607 PolarHBondContact O-N 2.91Å; L600-L607 HydrophobicContact CD1-CD1 3.91Å; L600-L607 HydrophobicContact CD1-CG 4.21Å; V605-L607 HydrophobicContact CG1-CD2 3.6Å; V605-L607 HydrophobicContact CG1-CG 3.98Å
608K96.3Very high84.1Confident24 Ų2435.8 Ų35.810%0.10421%0.212CC..EExtended strand (participates in β ladder)trans-109.5118169.2-178.1178.9-174.4-179.10109.3F299 A300 W303 S363 E595 F597F299-K608 CarbonylContact C-O 3.58Å; F299-K608 WeakPolarHBondContact CA-O 3.5Å; A300-K608 PolarHBondContact N-O 3.41Å; A300-K608 PolarHBondContact O-N 2.81Å; W303-K608 HydrophobicContact CB-CD 4.45Å; W303-K608 HydrophobicContact CD2-CB 3.84Å; W303-K608 HydrophobicContact CD2-CD 3.94Å; W303-K608 HydrophobicContact CE3-CD 3.94Å; W303-K608 HydrophobicContact CG-CB 3.77Å; W303-K608 HydrophobicContact CG-CD 4.17Å; W303-K608 HydrophobicContact CZ2-CB 4.37Å; W303-K608 HydrophobicContact CZ3-CD 4.48Å; S363-K608 PolarHBondContact O-NZ 2.86Å; E595-K608 VanDerWaalsContact CD-NZ 3.32Å; E595-K608 WeakPolarHBondContact OE1-CE 3.49Å; E595-K608 IonicContact OE1-NZ 2.77Å; E595-K608 PolarHBondContact OE1-NZ 2.89Å; E595-K608 IonicContact OE2-NZ 2.91Å; F597-K608 HydrophobicContact CD1-CB 4.05Å; F597-K608 HydrophobicContact CD1-CG 4.08Å; F597-K608 HydrophobicContact CE1-CB 4Å; F597-K608 HydrophobicContact CE1-CD 3.78Å; F597-K608 HydrophobicContact CE1-CG 3.62Å; F597-K608 HydrophobicContact CZ-CD 4.32Å; F597-K608 HydrophobicContact CZ-CG 4.29Å
609A97Very high81.5Confident0 Ų040.6 Ų40.60%024%0.243CC..EExtended strand (participates in β ladder)trans-99.9136.8171.800000109.8V297 T298 F299 F573 E595 V596V297-A609 HydrophobicContact CG1-CB 3.81Å; T298-A609 CarbonylContact O-C 3.58Å; T298-A609 WeakPolarHBondContact O-CA 3.43Å; F299-A609 HydrophobicContact CD1-CB 4Å; F299-A609 HydrophobicContact CE1-CB 3.75Å; F299-A609 HydrophobicContact CE2-CB 4.41Å; F299-A609 HydrophobicContact CG-CB 4.46Å; F299-A609 HydrophobicContact CZ-CB 3.98Å; F573-A609 HydrophobicContact CE2-CB 3.99Å; E595-A609 WeakPolarHBondContact CA-O 3.47Å; V596-A609 HydrophobicContact CB-CB 4.32Å; V596-A609 PolarHBondContact N-O 2.98Å; V596-A609 WeakPolarHBondContact O-CA 3.47Å; V596-A609 WeakPolarHBondContact O-CB 3.48Å; V596-A609 PolarHBondContact O-N 3.43Å
610T95.5Very high78.9Confident41 Ų4144.5 Ų44.525%0.25226%0.262SS..EExtended strand (participates in β ladder)trans-117.6116.6174.5-52.80000109.3V297 T298 D594V297-T610 WeakPolarHBondContact CA-O 3.05Å; T298-T610 PolarHBondContact N-O 3.49Å; T298-T610 PolarHBondContact O-N 3.22Å; D594-T610 CarbonylContact O-C 3.5Å; D594-T610 VanDerWaalsContact O-CA 3.31Å; D594-T610 WeakPolarHBondContact O-CA 3.42Å
611I94.4Very high76.3Confident11 Ų1147.1 Ų47.16%0.05628%0.279CS..EExtended strand (participates in β ladder)trans-89.9117.3179.7-52.6175.3000108.2F295 V297 F543 F573 D594 V596 A614F295-I611 HydrophobicContact CE2-CG2 4.23Å; V297-I611 HydrophobicContact CG2-CG1 4.13Å; V297-I611 HydrophobicContact CG2-CG2 4.48Å; F543-I611 HydrophobicContact CE1-CD1 3.64Å; F543-I611 HydrophobicContact CZ-CD1 3.91Å; F573-I611 HydrophobicContact CE1-CD1 4.32Å; F573-I611 HydrophobicContact CZ-CD1 4.35Å; D594-I611 PolarHBondContact O-N 2.92Å; V596-I611 HydrophobicContact CG2-CD1 3.81Å; I611-A614 HydrophobicContact CG2-CB 3.87Å
612K90.5Very high73.4Confident97 Ų9751.9 Ų51.942%0.42231%0.309SS..EExtended strand (participates in β ladder)trans-98.9140.7179.3-63.8-171.7179.4-175.60110.8I99 F295 G296 A614I99-K612 HydrophobicContact CD1-CD 3.98Å; F295-K612 WeakPolarHBondContact CA-O 3.28Å; F295-K612 VanDerWaalsContact CD2-O 3.29Å; F295-K612 WeakPolarHBondContact CD2-O 3.15Å; G296-K612 PolarHBondContact N-O 3.45Å; G296-K612 PolarHBondContact O-N 2.94Å; K612-A614 PolarHBondContact O-N 2.83Å; K612-A614 VanDerWaalsContact O-N 3.12Å
613A76.8Confident70.8Confident32 Ų3254.4 Ų54.426%0.26431%0.312SS..SBendtrans50.435.6174.200000114.6S23 D293 G615S23-A613 WeakPolarHBondContact CB-O 3.32Å; D293-A613 HydrophobicContact CB-CB 3.73Å; A613-G615 PolarHBondContact O-N 2.97Å
614A65Low67.8Low31 Ų3156.4 Ų56.426%0.25633%0.325SS..  trans-56.1-42.4177.900000111.6Q21 S23 F295 I611 K612Q21-A614 PolarHBondContact OE1-O 3.43Å; S23-A614 PolarHBondContact OG-O 3.07Å; F295-A614 HydrophobicContact CE2-CB 4.49Å; I611-A614 HydrophobicContact CG2-CB 3.87Å; K612-A614 PolarHBondContact O-N 2.83Å; K612-A614 VanDerWaalsContact O-N 3.12Å
615G61Low64.7Low38 Ų3857.1 Ų57.139%0.39234%0.342SS..  trans66.2156.4-167.700000111.4A613A613-G615 PolarHBondContact O-N 2.97Å
616P53.9Low61.7Low100 Ų10063.6 Ų63.665%0.64937%0.37SS*.PPolyproline II helixtrans-63.8149.1166.627.9-32.1000109.2A618P616-A618 PolarHBondContact O-N 3.44Å
617P50.3Low58.4Low17 Ų1770.5 Ų70.511%0.1141%0.405CS..PPolyproline II helixtrans-50.2143.5162.8-21.931.9000110.2A539 N540 V541A539-P617 WeakPolarHBondContact O-CD 2.91Å; A539-P617 WeakPolarHBondContact O-CG 3.42Å; N540-P617 HydrophobicContact CB-CG 4.43Å; V541-P617 HydrophobicContact CG1-CG 4.48Å
618A49.2Very low55.2Low25 Ų2576.1 Ų76.121%0.20744%0.439CS..PPolyproline II helixtrans-53.9131171.100000108.1N65 P616 H620N65-A618 HydrophobicContact CB-CB 3.89Å; P616-A618 PolarHBondContact O-N 3.44Å; A618-H620 PolarHBondContact O-N 2.99Å
619P44.8Very low52Low101 Ų10178 Ų7866%0.65646%0.456SS*.PPolyproline II helixtrans-56.9135.2176.121-29.8000109.4
620H42.2Very low49Very low83 Ų8384.1 Ų84.138%0.38450%0.498SS..PPolyproline II helixtrans-62.5132.3165.6-77.7-73.6000107.4E563 S565 A618 T622E563-H620 VanDerWaalsContact CD-NE2 3.28Å; E563-H620 IonicContact OE1-CD2 2.82Å; E563-H620 IonicContact OE1-CE1 3.38Å; E563-H620 IonicContact OE1-NE2 3.03Å; E563-H620 PolarHBondContact OE1-NE2 2.79Å; E563-H620 IonicContact OE2-CE1 3.28Å; E563-H620 IonicContact OE2-NE2 3.52Å; E563-H620 PolarHBondContact OE2-NE2 3.25Å; S565-H620 PolarHBondContact OG-CD2 3.24Å; S565-H620 PolarHBondContact OG-NE2 3.31Å; A618-H620 PolarHBondContact O-N 2.99Å; H620-T622 PolarHBondContact O-N 3.21Å
621P38.7Very low46.2Very low55 Ų5587.3 Ų87.336%0.35752%0.522SS..  trans-60.3111.2175.923.7-32.4000109P67 Y623P67-P621 HydrophobicContact CB-CB 4.46Å; P67-P621 HydrophobicContact CB-CG 3.89Å; P621-Y623 HydrophobicContact CB-CD2 4.31Å; P621-Y623 HydrophobicContact CB-CE2 4.05Å; P621-Y623 HydrophobicContact CG-CD2 4.48Å; P621-Y623 HydrophobicContact CG-CE2 3.85Å; P621-Y623 PolarHBondContact O-N 3.26Å; P621-Y623 VanDerWaalsContact O-N 3.08Å
622T32.8Very low43Very low131 Ų13188.9 Ų88.980%0.80454%0.541SS*.  trans-7092.3149.343.50000105.3H620H620-T622 PolarHBondContact O-N 3.21Å
623Y32.8Very low40.1Very low153 Ų15389.9 Ų89.960%0.656%0.56SS**PPolyproline II helixtrans-53.2130.8160.2-66.4-83.7000105.9P621P621-Y623 HydrophobicContact CB-CD2 4.31Å; P621-Y623 HydrophobicContact CB-CE2 4.05Å; P621-Y623 HydrophobicContact CG-CD2 4.48Å; P621-Y623 HydrophobicContact CG-CE2 3.85Å; P621-Y623 PolarHBondContact O-N 3.26Å; P621-Y623 VanDerWaalsContact O-N 3.08Å
624P28.3Very low38Very low101 Ų10192.7 Ų92.766%0.65658%0.578SS**PPolyproline II helixtrans-47.3136.5159.9-16.927.5000106E626P624-E626 PolarHBondContact O-N 2.94Å
625P26.7Very low36.5Very low114 Ų11497.4 Ų97.474%0.7460%0.596SS**PPolyproline II helixtrans-48127.4169.721.1-29.9000105.4I627P625-I627 PolarHBondContact O-N 2.87Å
626E28.3Very low34.9Very low175 Ų175101 Ų10182%0.81861%0.607SS**  trans-40.9112174-109.1176.8174.300105.4P624 V628P624-E626 PolarHBondContact O-N 2.94Å; E626-V628 HydrophobicContact CB-CG2 4.28Å; E626-V628 PolarHBondContact O-N 2.9Å
627I26.5Very low34.2Very low151 Ų151102.6 Ų102.677%0.77461%0.608SS**  trans-68.188.6168-59.2176000101.1P625 S629P625-I627 PolarHBondContact O-N 2.87Å; I627-S629 PolarHBondContact O-N 3.18Å
628V28.3Very low33.2Very low119 Ų119111.3 Ų111.372%0.72164%0.639SS**  trans-65.279160.3-177.40000102.7E626 S630E626-V628 HydrophobicContact CB-CG2 4.28Å; E626-V628 PolarHBondContact O-N 2.9Å; V628-S630 PolarHBondContact O-N 2.85Å
629S28.7Very low32.5Very low64 Ų64112.9 Ų112.945%0.44865%0.652SS.*  trans-59.5111.9167.760.80000103.6I627 S631 G632I627-S629 PolarHBondContact O-N 3.18Å; S629-S631 PolarHBondContact O-N 2.97Å; S629-G632 PolarHBondContact O-N 3.04Å
630S34.9Very low32Very low127 Ų127116.1 Ų116.189%0.88866%0.656SS**THydrogen-bonded Turntrans-65.122.8174.656.20000112.8V628V628-S630 PolarHBondContact O-N 2.85Å
631S36.1Very low31.9Very low108 Ų108115 Ų11576%0.75566%0.661SS**THydrogen-bonded Turntrans-148.545.2178.3670000110.2S629S629-S631 PolarHBondContact O-N 2.97Å
632G28.1Very low31.9Very low45 Ų45118.4 Ų118.446%0.46467%0.672SS.*SBendtrans-130.7105165.600000105.7S629 S634S629-G632 PolarHBondContact O-N 3.04Å; G632-S634 PolarHBondContact O-N 2.87Å
633S29Very low32.2Very low117 Ų117118.3 Ų118.382%0.81867%0.667SS**  trans-29.7106.9174.545.90000110.3M635S633-M635 VanDerWaalsContact C-N 3.31Å; S633-M635 PolarHBondContact O-N 2.79Å
634S31.8Very low32.7Very low92 Ų92115.9 Ų115.964%0.64366%0.664SS**  trans-48.3108.8163.852.20000105G632 N636G632-S634 PolarHBondContact O-N 2.87Å; S634-N636 PolarHBondContact O-N 3.31Å
635M33.9Very low33.7Very low129 Ų129117.4 Ų117.464%0.63566%0.661SS**  trans-46.7114.1167-155.5177.5168.100104.1N201 S633 I637N201-M635 WeakPolarHBondContact OD1-CE 3.24Å; N201-M635 PolarHBondContact OD1-SD 3.46Å; S633-M635 VanDerWaalsContact C-N 3.31Å; S633-M635 PolarHBondContact O-N 2.79Å; M635-I637 PolarHBondContact O-N 2.87Å
636N27.4Very low34.6Very low114 Ų114120.1 Ų120.161%0.6166%0.657SS**  trans-68.671.6-166.1-99.6-31.5000109.6S634 R638 A639S634-N636 PolarHBondContact O-N 3.31Å; N636-R638 PolarHBondContact O-N 3.01Å; N636-A639 HydrophobicContact CB-CB 4.16Å; N636-A639 PolarHBondContact O-N 2.91Å
637I39.6Very low35.7Very low134 Ų134115.3 Ų115.369%0.68764%0.64SS**THydrogen-bonded Turntrans-69.1-22.6172.3-62.9174.3000109M635 A639 F640M635-I637 PolarHBondContact O-N 2.87Å; I637-A639 VanDerWaalsContact C-N 3.33Å; I637-A639 PolarHBondContact O-N 2.91Å; I637-F640 PolarHBondContact O-N 3.36Å
638R30Very low37Very low200 Ų200112.4 Ų112.476%0.75563%0.63SS**Hα-helixtrans-65.3-30.3171.7-76.7-172178-176.4-0.2113.7N636 F640 A641 E642N636-R638 PolarHBondContact O-N 3.01Å; R638-F640 VanDerWaalsContact C-N 3.26Å; R638-F640 PolarHBondContact O-N 3.15Å; R638-A641 PolarHBondContact O-N 3.33Å; R638-A641 VanDerWaalsContact O-N 3.14Å; R638-E642 PolarHBondContact O-N 3.17Å
639A33.1Very low38Very low58 Ų58111.9 Ų111.948%0.47962%0.622SS.*Hα-helixtrans-68.5-25.1179.100000113N636 I637N636-A639 HydrophobicContact CB-CB 4.16Å; N636-A639 PolarHBondContact O-N 2.91Å; I637-A639 VanDerWaalsContact C-N 3.33Å; I637-A639 PolarHBondContact O-N 2.91Å
640F34.5Very low39.2Very low169 Ų169114.3 Ų114.374%0.74163%0.63SS**Hα-helixtrans-83.3-17.8174.2-82.2-81.2000113.7I637 R638 N644I637-F640 PolarHBondContact O-N 3.36Å; R638-F640 VanDerWaalsContact C-N 3.26Å; R638-F640 PolarHBondContact O-N 3.15Å; F640-N644 PolarHBondContact O-ND2 3.42Å
641A40.6Very low40.6Very low60 Ų60113.3 Ų113.350%0.49662%0.618SS.*Hα-helixtrans-87.8-39.7-179.200000112.7R638 F645R638-A641 PolarHBondContact O-N 3.33Å; R638-A641 VanDerWaalsContact O-N 3.14Å; A641-F645 PolarHBondContact O-N 3.2Å
642E37.5Very low41.4Very low126 Ų126109.9 Ų109.959%0.58960%0.6SS**Hα-helixtrans-77.6-33.8-172.6-74.8-179.5174.900113.7R638 N644 F645R638-E642 PolarHBondContact O-N 3.17Å; E642-N644 VanDerWaalsContact C-N 3.26Å; E642-N644 PolarHBondContact O-N 2.8Å; E642-F645 PolarHBondContact O-N 3.23Å
643N40.4Very low43.1Very low129 Ų129110.9 Ų110.969%0.6960%0.599SS**Hα-helixtrans-72.8-18.1176.6-84.4-7.3000113.9T647N643-T647 PolarHBondContact O-OG1 3.04Å
644N42.5Very low45.1Very low101 Ų101110.1 Ų110.154%0.5459%0.589SS.*Hα-helixtrans-88.8-28177.1-81.2-31.9000113.2F640 E642 T647 T648F640-N644 PolarHBondContact O-ND2 3.42Å; E642-N644 VanDerWaalsContact C-N 3.26Å; E642-N644 PolarHBondContact O-N 2.8Å; N644-T647 WeakPolarHBondContact CA-OG1 3.22Å; N644-T647 PolarHBondContact O-OG1 2.86Å; N644-T648 WeakPolarHBondContact O-CB 3.4Å; N644-T648 PolarHBondContact O-N 3.32Å; N644-T648 PolarHBondContact O-OG1 3.37Å
645F49.5Very low46.7Very low133 Ų133107.5 Ų107.558%0.58358%0.577SS**Hα-helixtrans-72.3-43-178.4-164.3-99.7000112.1A641 E642 T648 L649A641-F645 PolarHBondContact O-N 3.2Å; E642-F645 PolarHBondContact O-N 3.23Å; F645-T648 PolarHBondContact O-OG1 2.87Å; F645-L649 HydrophobicContact CE1-CD1 3.98Å; F645-L649 HydrophobicContact CZ-CD1 4.09Å; F645-L649 PolarHBondContact O-N 3.38Å; F645-L649 VanDerWaalsContact O-N 3.12Å
646Y45.4Very low48.5Very low171 Ų171107 Ų10767%0.67158%0.576SS**Hα-helixtrans-72.7-35.2178.4-72.2-76.3000113.1L650Y646-L650 PolarHBondContact O-N 3.3Å; Y646-L650 VanDerWaalsContact O-N 3.12Å
647T51.2Low50.7Low74 Ų74109 Ų10945%0.45458%0.58SS.*Hα-helixtrans-70.1-39.2175.543.80000112.2N643 N644 L650 V651N643-T647 PolarHBondContact O-OG1 3.04Å; N644-T647 WeakPolarHBondContact CA-OG1 3.22Å; N644-T647 PolarHBondContact O-OG1 2.86Å; T647-L650 PolarHBondContact O-N 2.83Å; T647-V651 VanDerWaalsContact O-CG2 3.25Å; T647-V651 WeakPolarHBondContact O-CG2 3.06Å; T647-V651 PolarHBondContact O-N 3.04Å
648T54.7Low52.4Low90 Ų90105.2 Ų105.255%0.55257%0.569SS**Hα-helixtrans-68-34.8174.742.50000113N644 F645 G652N644-T648 WeakPolarHBondContact O-CB 3.4Å; N644-T648 PolarHBondContact O-N 3.32Å; N644-T648 PolarHBondContact O-OG1 3.37Å; F645-T648 PolarHBondContact O-OG1 2.87Å; T648-G652 PolarHBondContact O-N 3.26Å
649L48.9Very low54.7Low109 Ų10999.6 Ų99.657%0.57156%0.556SS**Hα-helixtrans-66.4-40.8174.3-126.693.2000112.5F645 S653F645-L649 HydrophobicContact CE1-CD1 3.98Å; F645-L649 HydrophobicContact CZ-CD1 4.09Å; F645-L649 PolarHBondContact O-N 3.38Å; F645-L649 VanDerWaalsContact O-N 3.12Å; L649-S653 WeakPolarHBondContact O-CB 3.46Å; L649-S653 PolarHBondContact O-N 2.94Å; L649-S653 PolarHBondContact O-OG 3Å
650L53.3Low57Low115 Ų115100.4 Ų100.460%0.60256%0.555SS**Hα-helixtrans-67.6-43.8177.6-89.5156.3000112.1Y646 T647 S653 V654Y646-L650 PolarHBondContact O-N 3.3Å; Y646-L650 VanDerWaalsContact O-N 3.12Å; T647-L650 PolarHBondContact O-N 2.83Å; L650-S653 WeakPolarHBondContact CA-OG 3Å; L650-S653 PolarHBondContact O-N 3.34Å; L650-S653 PolarHBondContact O-OG 3.42Å; L650-S653 VanDerWaalsContact O-OG 3.11Å; L650-V654 WeakPolarHBondContact O-CG2 3.38Å; L650-V654 PolarHBondContact O-N 3.22Å; L650-V654 VanDerWaalsContact O-N 3.11Å
651V64.4Low59.2Low106 Ų10695 Ų9564%0.64254%0.536SS*.Hα-helixtrans-67.8-38.2177.31790000111T647 G655T647-V651 VanDerWaalsContact O-CG2 3.25Å; T647-V651 WeakPolarHBondContact O-CG2 3.06Å; T647-V651 PolarHBondContact O-N 3.04Å; V651-G655 PolarHBondContact O-N 2.76Å
652G53.1Low61.1Low36 Ų3696.6 Ų96.637%0.37154%0.539SS..Hα-helixtrans-64-40.3175.900000113.2T648 G655 I656T648-G652 PolarHBondContact O-N 3.26Å; G652-G655 PolarHBondContact O-N 3.02Å; G652-I656 VanDerWaalsContact O-CG1 3.3Å; G652-I656 WeakPolarHBondContact O-CG1 3.07Å; G652-I656 PolarHBondContact O-N 3.46Å
653S65Low63.1Low65 Ų6596.7 Ų96.746%0.45554%0.541SS..Hα-helixtrans-72.1-37.4178.6400000112.8L649 L650 I656 F657L649-S653 WeakPolarHBondContact O-CB 3.46Å; L649-S653 PolarHBondContact O-N 2.94Å; L649-S653 PolarHBondContact O-OG 3Å; L650-S653 WeakPolarHBondContact CA-OG 3Å; L650-S653 PolarHBondContact O-N 3.34Å; L650-S653 PolarHBondContact O-OG 3.42Å; L650-S653 VanDerWaalsContact O-OG 3.11Å; S653-I656 PolarHBondContact O-N 3.37Å; S653-F657 WeakPolarHBondContact O-CB 3.23Å; S653-F657 PolarHBondContact O-N 3.12Å
654V69.4Low65Low101 Ų10195 Ų9561%0.61253%0.532SS*.Hα-helixtrans-65-40.6172176.40000111.4L650 F657 A658L650-V654 WeakPolarHBondContact O-CG2 3.38Å; L650-V654 PolarHBondContact O-N 3.22Å; L650-V654 VanDerWaalsContact O-N 3.11Å; V654-F657 PolarHBondContact O-N 2.77Å; V654-A658 PolarHBondContact O-N 2.98Å
655G65.6Low66.7Low38 Ų3897.5 Ų97.539%0.39254%0.538SS..Hα-helixtrans-62.2-44.7176.500000113.1V651 G652 A658 V659V651-G655 PolarHBondContact O-N 2.76Å; G652-G655 PolarHBondContact O-N 3.02Å; G655-A658 PolarHBondContact O-N 3.25Å; G655-V659 WeakPolarHBondContact O-CG2 3.44Å; G655-V659 PolarHBondContact O-N 3.18Å; G655-V659 VanDerWaalsContact O-N 3.13Å
656I72.7Confident68Low118 Ų11894.6 Ų94.661%0.60553%0.534SS*.Hα-helixtrans-64.3-42.3176.1-68166.9000110.7G652 S653 A658 V659 V660G652-I656 VanDerWaalsContact O-CG1 3.3Å; G652-I656 WeakPolarHBondContact O-CG1 3.07Å; G652-I656 PolarHBondContact O-N 3.46Å; S653-I656 PolarHBondContact O-N 3.37Å; I656-A658 PolarHBondContact O-N 2.98Å; I656-V659 PolarHBondContact O-N 2.97Å; I656-V660 HydrophobicContact CG2-CG2 4.35Å; I656-V660 WeakPolarHBondContact O-CG2 3.45Å; I656-V660 PolarHBondContact O-N 3.4Å
657F73.8Confident69.6Low156 Ų15693 Ų9368%0.68453%0.527SS*.Hα-helixtrans-63.1-41.3179.1-138.8-87.5000111.9S653 V654 V660 V661S653-F657 WeakPolarHBondContact O-CB 3.23Å; S653-F657 PolarHBondContact O-N 3.12Å; V654-F657 PolarHBondContact O-N 2.77Å; F657-V660 PolarHBondContact O-N 2.89Å; F657-V661 HydrophobicContact CD1-CG2 4.04Å; F657-V661 HydrophobicContact CE1-CG2 4.32Å; F657-V661 WeakPolarHBondContact O-CB 3.35Å; F657-V661 VanDerWaalsContact O-CG2 3.24Å; F657-V661 WeakPolarHBondContact O-CG2 3.21Å; F657-V661 PolarHBondContact O-N 2.9Å
658A74.8Confident70.9Confident55 Ų5592.8 Ų92.846%0.45553%0.525SS..Hα-helixtrans-62.8-43.1176.400000112.2V654 G655 I656 V661 V662V654-A658 PolarHBondContact O-N 2.98Å; G655-A658 PolarHBondContact O-N 3.25Å; I656-A658 PolarHBondContact O-N 2.98Å; A658-V661 PolarHBondContact O-N 3.17Å; A658-V662 WeakPolarHBondContact O-CG2 3.37Å; A658-V662 PolarHBondContact O-N 3.24Å
659V78.5Confident72Confident81 Ų8189.8 Ų89.849%0.49151%0.513SS..Hα-helixtrans-64.4-43.3177.7173.80000111.2G655 I656 V661 V662 M663G655-V659 WeakPolarHBondContact O-CG2 3.44Å; G655-V659 PolarHBondContact O-N 3.18Å; G655-V659 VanDerWaalsContact O-N 3.13Å; I656-V659 PolarHBondContact O-N 2.97Å; V659-V661 PolarHBondContact O-N 3.3Å; V659-V662 PolarHBondContact O-N 2.91Å; V659-M663 HydrophobicContact CG1-CE 3.63Å; V659-M663 WeakPolarHBondContact O-CG 3.41Å; V659-M663 PolarHBondContact O-N 2.93Å
660V81Confident73.3Confident76 Ų7688.7 Ų88.746%0.46151%0.513SS..Hα-helixtrans-63.9-41177.9172.70000111.4I656 F657 M663 L664I656-V660 HydrophobicContact CG2-CG2 4.35Å; I656-V660 WeakPolarHBondContact O-CG2 3.45Å; I656-V660 PolarHBondContact O-N 3.4Å; F657-V660 PolarHBondContact O-N 2.89Å; V660-M663 PolarHBondContact O-N 3.08Å; V660-L664 HydrophobicContact CG1-CD1 3.94Å; V660-L664 WeakPolarHBondContact O-CB 3.19Å; V660-L664 WeakPolarHBondContact O-CG 3.4Å; V660-L664 PolarHBondContact O-N 3.04Å
661V81.3Confident74.3Confident56 Ų5690.2 Ų90.234%0.33951%0.511SS..Hα-helixtrans-63.9-45176.8170.50000111.1F657 A658 V659 M663 L664 F665F657-V661 HydrophobicContact CD1-CG2 4.04Å; F657-V661 HydrophobicContact CE1-CG2 4.32Å; F657-V661 WeakPolarHBondContact O-CB 3.35Å; F657-V661 VanDerWaalsContact O-CG2 3.24Å; F657-V661 WeakPolarHBondContact O-CG2 3.21Å; F657-V661 PolarHBondContact O-N 2.9Å; A658-V661 PolarHBondContact O-N 3.17Å; V659-V661 PolarHBondContact O-N 3.3Å; V661-M663 PolarHBondContact O-N 2.99Å; V661-L664 PolarHBondContact O-N 2.03Å; V661-F665 HydrophobicContact CG1-CD2 3.61Å; V661-F665 HydrophobicContact CG1-CE2 3.57Å; V661-F665 VanDerWaalsContact O-CD2 3.26Å; V661-F665 WeakPolarHBondContact O-CD2 3.33Å; V661-F665 PolarHBondContact O-N 2.82Å
662V80.2Confident74.7Confident92 Ų9289.5 Ų89.556%0.55850%0.502SS*.Hα-helixtrans-62-43.8176.7172.70000111.2A658 V659 L664 F665 S666A658-V662 WeakPolarHBondContact O-CG2 3.37Å; A658-V662 PolarHBondContact O-N 3.24Å; V659-V662 PolarHBondContact O-N 2.91Å; V662-L664 VanDerWaalsContact C-N 3.34Å; V662-L664 PolarHBondContact O-N 3.3Å; V662-F665 PolarHBondContact O-N 3.31Å; V662-S666 PolarHBondContact O-N 3.06Å; V662-S666 PolarHBondContact O-OG 3.27Å
663M79.6Confident75.6Confident128 Ų12892.9 Ų92.963%0.63151%0.511SS*.Hα-helixtrans-62.4-40.1176.3-71.5-157.7-153.300112.4V659 V660 V661 S666 W667V659-M663 HydrophobicContact CG1-CE 3.63Å; V659-M663 WeakPolarHBondContact O-CG 3.41Å; V659-M663 PolarHBondContact O-N 2.93Å; V660-M663 PolarHBondContact O-N 3.08Å; V661-M663 PolarHBondContact O-N 2.99Å; M663-S666 PolarHBondContact O-N 2.76Å; M663-W667 VanDerWaalsContact O-CB 3.26Å; M663-W667 WeakPolarHBondContact O-CB 3.27Å; M663-W667 PolarHBondContact O-N 3.41Å
664L80.6Confident75.6Confident95 Ų9598 Ų9850%0.49752%0.52SS..Hα-helixtrans-64.8-43.1176-79.5164.9000111.8V660 V661 V662 W667 V668V660-L664 HydrophobicContact CG1-CD1 3.94Å; V660-L664 WeakPolarHBondContact O-CB 3.19Å; V660-L664 WeakPolarHBondContact O-CG 3.4Å; V660-L664 PolarHBondContact O-N 3.04Å; V661-L664 PolarHBondContact O-N 2.03Å; V662-L664 VanDerWaalsContact C-N 3.34Å; V662-L664 PolarHBondContact O-N 3.3Å; L664-W667 PolarHBondContact O-N 3.05Å; L664-V668 WeakPolarHBondContact O-CB 3.34Å; L664-V668 VanDerWaalsContact O-CG2 3.26Å; L664-V668 WeakPolarHBondContact O-CG2 3.32Å; L664-V668 PolarHBondContact O-N 2.79Å
665F78.3Confident75.4Confident153 Ų153102.8 Ų102.867%0.67153%0.527SS*.Hα-helixtrans-63.9-43175.4-86.9-72.1000112.2V661 V662 W667 G669V661-F665 HydrophobicContact CG1-CD2 3.61Å; V661-F665 HydrophobicContact CG1-CE2 3.57Å; V661-F665 VanDerWaalsContact O-CD2 3.26Å; V661-F665 WeakPolarHBondContact O-CD2 3.33Å; V661-F665 PolarHBondContact O-N 2.82Å; V662-F665 PolarHBondContact O-N 3.31Å; F665-W667 VanDerWaalsContact C-N 3.35Å; F665-W667 PolarHBondContact O-N 2.91Å; F665-G669 PolarHBondContact O-N 3.29Å
666S75.2Confident75.2Confident72 Ų72110 Ų11050%0.50354%0.543SS..Hα-helixtrans-62.9-40.6174-67.10000112V662 M663 G669 C670V662-S666 PolarHBondContact O-N 3.06Å; V662-S666 PolarHBondContact O-OG 3.27Å; M663-S666 PolarHBondContact O-N 2.76Å; S666-G669 PolarHBondContact O-N 2.93Å; S666-C670 WeakPolarHBondContact O-CB 3.43Å; S666-C670 PolarHBondContact O-N 3.33Å; S666-C670 PolarHBondContact O-SG 2.84Å; S666-C670 VanDerWaalsContact O-SG 3.39Å
667W79.4Confident74.3Confident137 Ų137114.2 Ų114.252%0.51955%0.551SS.*Hα-helixtrans-68.7-42.3179-171.373.6000112.8M663 L664 F665 C670 R671M663-W667 VanDerWaalsContact O-CB 3.26Å; M663-W667 WeakPolarHBondContact O-CB 3.27Å; M663-W667 PolarHBondContact O-N 3.41Å; L664-W667 PolarHBondContact O-N 3.05Å; F665-W667 VanDerWaalsContact C-N 3.35Å; F665-W667 PolarHBondContact O-N 2.91Å; W667-C670 PolarHBondContact O-N 2.81Å; W667-R671 VanDerWaalsContact CZ2-NH2 3.34Å; W667-R671 PolarHBondContact O-N 3.16Å
668V79.8Confident73.4Confident69 Ų69112.4 Ų112.442%0.41854%0.544SS..Hα-helixtrans-65-43.9173.8172.30000110.6L664 C670 R671 I672L664-V668 WeakPolarHBondContact O-CB 3.34Å; L664-V668 VanDerWaalsContact O-CG2 3.26Å; L664-V668 WeakPolarHBondContact O-CG2 3.32Å; L664-V668 PolarHBondContact O-N 2.79Å; V668-C670 PolarHBondContact O-N 3.19Å; V668-R671 PolarHBondContact O-N 3.39Å; V668-I672 HydrophobicContact CG1-CD1 3.79Å; V668-I672 HydrophobicContact CG1-CG1 4.37Å; V668-I672 WeakPolarHBondContact O-CG1 3.46Å; V668-I672 PolarHBondContact O-N 3.1Å
669G77.9Confident72.4Confident28 Ų28112 Ų11229%0.28955%0.545SS..Hα-helixtrans-57.3-48.2174.700000112.3F665 S666 R671 I672 I673F665-G669 PolarHBondContact O-N 3.29Å; S666-G669 PolarHBondContact O-N 2.93Å; G669-R671 VanDerWaalsContact C-N 3.35Å; G669-R671 PolarHBondContact O-N 3.29Å; G669-I672 PolarHBondContact O-N 2.88Å; G669-I673 VanDerWaalsContact O-CG1 3.29Å; G669-I673 WeakPolarHBondContact O-CG1 3.43Å; G669-I673 PolarHBondContact O-N 3.15Å
670C75.6Confident70.9Confident85 Ų85116.7 Ų116.757%0.57456%0.56SS**Hα-helixtrans-60.4-40.1174.8-79.20000112.7S666 W667 V668 R674S666-C670 WeakPolarHBondContact O-CB 3.43Å; S666-C670 PolarHBondContact O-N 3.33Å; S666-C670 PolarHBondContact O-SG 2.84Å; S666-C670 VanDerWaalsContact O-SG 3.39Å; W667-C670 PolarHBondContact O-N 2.81Å; V668-C670 PolarHBondContact O-N 3.19Å; C670-R674 WeakPolarHBondContact O-CB 3.32Å; C670-R674 PolarHBondContact O-N 3.47Å
671R74Confident69.3Low148 Ų148117.9 Ų117.956%0.55857%0.571SS**Hα-helixtrans-67.4-39176.4-87.2-172.9167.2-167.9-1.8113.1W667 V668 G669 R674 R675W667-R671 VanDerWaalsContact CZ2-NH2 3.34Å; W667-R671 PolarHBondContact O-N 3.16Å; V668-R671 PolarHBondContact O-N 3.39Å; G669-R671 VanDerWaalsContact C-N 3.35Å; G669-R671 PolarHBondContact O-N 3.29Å; R671-R674 PolarHBondContact O-N 2.9Å; R671-R675 PolarHBondContact O-N 3.1Å
672I73.7Confident67.6Low91 Ų91118.5 Ų118.547%0.46758%0.582SS.*Hα-helixtrans-66.5-43.5176.7-67.7168.8000110.5V668 G669 R675 R676V668-I672 HydrophobicContact CG1-CD1 3.79Å; V668-I672 HydrophobicContact CG1-CG1 4.37Å; V668-I672 WeakPolarHBondContact O-CG1 3.46Å; V668-I672 PolarHBondContact O-N 3.1Å; G669-I672 PolarHBondContact O-N 2.88Å; I672-R675 PolarHBondContact O-N 3.37Å; I672-R676 PolarHBondContact O-N 3.25Å
673I70.6Confident66Low106 Ų106123.2 Ų123.254%0.54460%0.595SS.*Hα-helixtrans-63.4-42.4177-67.2166.9000110.7G669 R676 R677G669-I673 VanDerWaalsContact O-CG1 3.29Å; G669-I673 WeakPolarHBondContact O-CG1 3.43Å; G669-I673 PolarHBondContact O-N 3.15Å; I673-R676 PolarHBondContact O-N 3.2Å; I673-R677 PolarHBondContact O-N 3.32Å
674R66.2Low64Low173 Ų173123.1 Ų123.165%0.65360%0.602SS**Hα-helixtrans-64.1-44.5178-167.4173.7175.1163.31.5112.2C670 R671 R676 R677 E678C670-R674 WeakPolarHBondContact O-CB 3.32Å; C670-R674 PolarHBondContact O-N 3.47Å; R671-R674 PolarHBondContact O-N 2.9Å; R674-R676 PolarHBondContact O-N 3.07Å; R674-R677 PolarHBondContact O-N 3.3Å; R674-E678 IonicContact NE-OE1 2.68Å; R674-E678 PolarHBondContact NE-OE1 3.07Å; R674-E678 PolarHBondContact O-N 2.99Å
675R63.8Low61.8Low202 Ų202125.1 Ų125.176%0.76262%0.618SS**Hα-helixtrans-64.2-36.2174.6-81.2-172.8170.5-174.9-2.7113.2R671 I672 E678 G679R671-R675 PolarHBondContact O-N 3.1Å; I672-R675 PolarHBondContact O-N 3.37Å; R675-E678 PolarHBondContact O-N 3.2Å; R675-G679 PolarHBondContact O-N 3.4Å
676R61.8Low59.9Low190 Ų190129.7 Ų129.772%0.71765%0.649SS**Hα-helixtrans-67.6-36.6174.7-81.2-172174.7-177.2-0.6112.6I672 I673 R674 G679 F680I672-R676 PolarHBondContact O-N 3.25Å; I673-R676 PolarHBondContact O-N 3.2Å; R674-R676 PolarHBondContact O-N 3.07Å; R676-G679 PolarHBondContact O-N 2.7Å; R676-F680 PolarHBondContact O-N 2.9Å; R676-F680 VanDerWaalsContact O-N 3.12Å
677R53.9Low59.1Low206 Ų206132.6 Ų132.678%0.77766%0.656SS**Hα-helixtrans-68.1-38.9173.8-88-174.8170.8179.8-2.1112.7I673 R674I673-R677 PolarHBondContact O-N 3.32Å; R674-R677 PolarHBondContact O-N 3.3Å
678E55.3Low58Low117 Ų117132.4 Ų132.455%0.54766%0.663SS.*Hα-helixtrans-71-32.5175.9-71.7169-170.900111.9R674 R675R674-E678 IonicContact NE-OE1 2.68Å; R674-E678 PolarHBondContact NE-OE1 3.07Å; R674-E678 PolarHBondContact O-N 2.99Å; R675-E678 PolarHBondContact O-N 3.2Å
679G53.2Low56.8Low46 Ų46135.9 Ų135.947%0.47468%0.677SS.*Hα-helixtrans-74.8-25.4175.400000115.4R675 R676R675-G679 PolarHBondContact O-N 3.4Å; R676-G679 PolarHBondContact O-N 2.7Å
680F47.9Very low55.6Low181 Ų181142.2 Ų142.279%0.79470%0.7SS**Hα-helixtrans-82.7-12.3179.3-112.5-94.6000114R676R676-F680 PolarHBondContact O-N 2.9Å; R676-F680 VanDerWaalsContact O-N 3.12Å
681S46.6Very low54.3Low100 Ų100145.8 Ų145.870%0.69971%0.708SS**THydrogen-bonded Turntrans-86.3-3.4177.5-172.60000114
682A47Very low53Low69 Ų69145.7 Ų145.757%0.5772%0.718SS**THydrogen-bonded Turntrans-104.74.9-176.200000114.5
683F44.7Very low51.5Low191 Ų191149.6 Ų149.684%0.83874%0.736SS**SBendtrans-126.959177-86.8-85.9000111.4
684T37.7Very low50.1Low126 Ų126152.9 Ų152.977%0.77375%0.75SS**  trans-152.561.3160.710.90000109.4
685T35.7Very low48.7Very low137 Ų137151.3 Ų151.384%0.8476%0.758SS**  trans-144.890.616017.20000107.7
686L37.4Very low47.4Very low250 Ų250146.6 Ų146.6100%1.30976%0.758SS**  trans-141.30153.8-110.8160.8000106.7

Retrieved 686 of 686 residues in 1475 ms (Link to these results)

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