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Isoform 9 of Cellular tumor antigen p53 AlphaSync

Canonical isoform description: Multifunctional transcription factor that induces cell cycle arrest, DNA repair or apoptosis upon binding to its target DNA sequence1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17. Acts as a tumor suppressor in many tumor types; induces growth arrest or apoptosis depending on the physiological circumstances and cell type18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33. Negatively regulates cell division by controlling expression of a set of genes required for this process34,35,36,37,38,39,40,41,42,43,44,45,46,47. One of the activated genes is an inhibitor of cyclin-dependent kinases. Apoptosis induction seems to be mediated either by stimulation of BAX and FAS antigen expression, or by repression of Bcl-2 expression48,49. Its pro-apoptotic activity is activated via its interaction with PPP1R13B/ASPP1 or TP53BP2/ASPP250. However, this activity is inhibited when the interaction with PPP1R13B/ASPP1 or TP53BP2/ASPP2 is displaced by PPP1R13L/iASPP51. In cooperation with mitochondrial PPIF is involved in activating oxidative stress-induced necrosis; the function is largely independent of transcription. Induces the transcription of long intergenic non-coding RNA p21 (lincRNA-p21) and lincRNA-Mkln1. LincRNA-p21 participates in TP53-dependent transcriptional repression leading to apoptosis and seems to have an effect on cell-cycle regulation. Implicated in Notch signaling cross-over. Prevents CDK7 kinase activity when associated to CAK complex in response to DNA damage, thus stopping cell cycle progression. Isoform 2 enhances the transactivation activity of isoform 1 from some but not all TP53-inducible promoters. Isoform 4 suppresses transactivation activity and impairs growth suppression mediated by isoform 1. Isoform 7 inhibits isoform 1-mediated apoptosis. Regulates the circadian clock by repressing CLOCK-BMAL1-mediated transcriptional activation of PER252.

AlphaFold DB , UniProt , Accession P04637-9 (canonical: P04637), Species HUMAN (Homo sapiens, Human), Gene TP53, Length 214 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
1M93.2Very high95.8Very high20 Ų2043.8 Ų43.810%0.09924%0.235CC..  0128.60-179.1-175.6-75.800110.1C9 V11 Y104 F138 E139 V140 R141 F196M1-C9 HydrophobicContact CE-CB 4.25Å; M1-C9 HydrophobicContact SD-CB 3.93Å; M1-V11 HydrophobicContact CE-CG2 3.8Å; M1-Y104 HydrophobicContact SD-CE2 3.93Å; M1-F138 HydrophobicContact CB-CD2 3.88Å; M1-F138 HydrophobicContact CB-CE2 4.1Å; M1-F138 HydrophobicContact CE-CD2 4.16Å; M1-F138 HydrophobicContact CE-CE2 3.47Å; M1-F138 VanDerWaalsContact CE-CE2 3.47Å; M1-F138 HydrophobicContact CE-CZ 4.01Å; M1-F138 HydrophobicContact SD-CD2 4.43Å; M1-F138 HydrophobicContact SD-CE2 3.7Å; M1-E139 PolarHBondContact N-O 3.23Å; M1-V140 HydrophobicContact CB-CG2 4.31Å; M1-V140 CarbonylContact O-C 3.57Å; M1-V140 WeakPolarHBondContact O-CA 3.48Å; M1-V140 HydrophobicContact SD-CG2 4.49Å; M1-R141 PolarHBondContact O-N 3.25Å; M1-F196 VanDerWaalsContact CA-CE1 3.49Å; M1-F196 HydrophobicContact CB-CD1 3.96Å; M1-F196 HydrophobicContact CB-CD2 4.01Å; M1-F196 HydrophobicContact CB-CE1 3.67Å; M1-F196 HydrophobicContact CB-CE2 3.7Å; M1-F196 HydrophobicContact CB-CG 4.16Å; M1-F196 HydrophobicContact CB-CZ 3.57Å; M1-F196 HydrophobicContact CE-CB 3.36Å; M1-F196 HydrophobicContact CE-CD1 4.04Å; M1-F196 HydrophobicContact CE-CD2 3.37Å; M1-F196 HydrophobicContact CE-CE2 4.24Å; M1-F196 HydrophobicContact CE-CG 3.27Å; M1-F196 HydrophobicContact CG-CD1 4.5Å; M1-F196 HydrophobicContact CG-CD2 3.68Å; M1-F196 HydrophobicContact CG-CE1 4.4Å; M1-F196 HydrophobicContact CG-CE2 3.54Å; M1-F196 HydrophobicContact CG-CG 4.19Å; M1-F196 HydrophobicContact CG-CZ 3.97Å; M1-F196 HydrophobicContact SD-CD2 4.31Å
2F95.3Very high95.6Very high42 Ų4242.7 Ų42.718%0.18423%0.228CC..EExtended strand (participates in β ladder)trans-114126.7168.1-63.8-105.4000107.3R141 P146 D149 R150 E153F2-R141 WeakPolarHBondContact CA-O 3.3Å; F2-R141 HydrophobicContact CD1-CB 3.89Å; F2-R141 HydrophobicContact CD1-CG 4.07Å; F2-R141 HydrophobicContact CE1-CB 4.11Å; F2-R141 HydrophobicContact CE1-CG 4.23Å; F2-R141 HydrophobicContact CG-CB 4.5Å; F2-P146 HydrophobicContact CB-CB 3.72Å; F2-D149 HydrophobicContact CD1-CB 3.84Å; F2-D149 HydrophobicContact CE1-CB 3.96Å; F2-R150 HydrophobicContact CD1-CB 4.42Å; F2-R150 HydrophobicContact CD2-CB 3.64Å; F2-R150 HydrophobicContact CD2-CG 3.98Å; F2-R150 HydrophobicContact CE2-CB 3.81Å; F2-R150 HydrophobicContact CE2-CG 3.93Å; F2-R150 HydrophobicContact CG-CB 3.99Å; F2-R150 HydrophobicContact CZ-CB 4.25Å; F2-E153 HydrophobicContact CE1-CG 4.2Å; F2-E153 HydrophobicContact CZ-CB 3.93Å; F2-E153 HydrophobicContact CZ-CG 3.99Å; F2-E153 VanDerWaalsContact CZ-OE2 3.28Å; F2-E153 WeakPolarHBondContact CZ-OE2 3.35Å
3C96.6Very high95.5Very high10 Ų1039.5 Ų39.57%0.06821%0.21CC..EExtended strand (participates in β ladder)trans-140.9163.7-178.559.60000111.5C9 R141 V142 C143 P146C3-C9 WeakPolarHBondContact CB-SG 3.34Å; C3-R141 PolarHBondContact N-O 3.46Å; C3-V142 CarbonylContact O-C 3.49Å; C3-V142 VanDerWaalsContact O-CA 3.31Å; C3-V142 WeakPolarHBondContact O-CA 3.28Å; C3-C143 PolarHBondContact O-N 3.46Å; C3-P146 VanDerWaalsContact C-CG 3.49Å
4Q96.5Very high95.4Very high87 Ų8743.3 Ų43.341%0.40722%0.221SC..  trans-89.7155.3172.1-75-178.8-34.400111A6 K7 C143 A144 P146Q4-A6 PolarHBondContact O-N 3.24Å; Q4-K7 HydrophobicContact CB-CB 4.1Å; Q4-K7 HydrophobicContact CB-CG 3.55Å; Q4-K7 PolarHBondContact O-N 2.81Å; Q4-C143 WeakPolarHBondContact CA-O 3.31Å; Q4-A144 PolarHBondContact NE2-O 3.43Å; Q4-P146 HydrophobicContact CG-CG 3.69Å
5L96.6Very high95.1Very high55 Ų5542.7 Ų42.729%0.28822%0.22SC..THydrogen-bonded Turntrans-52.5129.6173.4179.666.6000110.9K7 C106 V142L5-K7 PolarHBondContact O-N 3.41Å; L5-C106 VanDerWaalsContact CD1-N 3.26Å; L5-V142 HydrophobicContact CB-CG1 4.44Å
6A95.5Very high94.7Very high49 Ų4946 Ų4641%0.40524%0.238SC..THydrogen-bonded Turntrans53.324.9175.800000114.8Q4 Y104 M105Q4-A6 PolarHBondContact O-N 3.24Å; A6-Y104 PolarHBondContact N-O 3.47Å; A6-M105 HydrophobicContact CB-CE 3.89Å; A6-M105 HydrophobicContact CB-SD 3.88Å
7K95.9Very high94.4Very high121 Ų12145.9 Ų45.953%0.52624%0.242SC..  trans-97.3149.9171.5-65.6-53.4-172.2178.40111.1Q4 L5 C9 N103Q4-K7 HydrophobicContact CB-CB 4.1Å; Q4-K7 HydrophobicContact CB-CG 3.55Å; Q4-K7 PolarHBondContact O-N 2.81Å; L5-K7 PolarHBondContact O-N 3.41Å; K7-C9 PolarHBondContact O-N 2.94Å; K7-C9 PolarHBondContact O-SG 2.84Å; K7-C9 VanDerWaalsContact O-SG 3.35Å; K7-N103 PolarHBondContact O-ND2 2.94Å
8T96.2Very high94.3Very high68 Ų6849.6 Ų49.642%0.41727%0.267SS..EExtended strand (participates in β ladder)trans-60.4126177.8-45.40000110.6E66 H101 N103T8-E66 WeakPolarHBondContact CB-OE2 3.29Å; T8-E66 WeakPolarHBondContact CG2-OE2 3.41Å; T8-E66 PolarHBondContact OG1-OE2 3.03Å; T8-H101 HydrophobicContact CG2-CB 3.82Å; T8-N103 WeakPolarHBondContact CA-ND2 3.46Å; T8-N103 PolarHBondContact N-ND2 2.87Å
9C96.6Very high94.3Very high8 Ų847.5 Ų47.55%0.05426%0.256CS..EExtended strand (participates in β ladder)trans-119.991.7177.4-60.40000107.9M1 C3 K7 V11 Y102 Y104M1-C9 HydrophobicContact CE-CB 4.25Å; M1-C9 HydrophobicContact SD-CB 3.93Å; C3-C9 WeakPolarHBondContact CB-SG 3.34Å; K7-C9 PolarHBondContact O-N 2.94Å; K7-C9 PolarHBondContact O-SG 2.84Å; K7-C9 VanDerWaalsContact O-SG 3.35Å; C9-V11 PolarHBondContact O-N 3.04Å; C9-Y102 WeakPolarHBondContact CA-O 3.36Å; C9-Y102 VanDerWaalsContact CB-O 3.3Å; C9-Y102 WeakPolarHBondContact CB-O 3.38Å; C9-Y102 PolarHBondContact N-O 2.87Å; C9-Y102 PolarHBondContact O-N 2.99Å; C9-Y104 HydrophobicContact CB-CE2 4.19Å
10P95.4Very high94.3Very high22 Ų2248.3 Ų48.314%0.14326%0.264CS..EExtended strand (participates in β ladder)trans-69.2123.9179.327.6-32.8000110.4T99 Y195 F196P10-T99 HydrophobicContact CB-CG2 3.82Å; P10-Y195 HydrophobicContact CB-CD1 3.66Å; P10-Y195 HydrophobicContact CB-CE1 3.92Å; P10-Y195 HydrophobicContact CG-CD1 3.95Å; P10-Y195 HydrophobicContact CG-CE1 4.28Å; P10-Y195 HydrophobicContact CG-CG 4.48Å; P10-F196 PolarHBondContact O-N 3.19Å
11V95.7Very high94.3Very high0 Ų052 Ų520%029%0.291CS..EExtended strand (participates in β ladder)trans-117.2117.9175.5175.50000108.6M1 C9 T99 I100 Y102 F138 F196 L198M1-V11 HydrophobicContact CE-CG2 3.8Å; C9-V11 PolarHBondContact O-N 3.04Å; V11-T99 WeakPolarHBondContact O-CA 3.28Å; V11-I100 PolarHBondContact N-O 2.79Å; V11-I100 PolarHBondContact O-N 3.24Å; V11-Y102 HydrophobicContact CB-CD2 3.9Å; V11-Y102 HydrophobicContact CB-CE2 3.87Å; V11-Y102 HydrophobicContact CG1-CE2 4.35Å; V11-Y102 HydrophobicContact CG2-CD2 3.63Å; V11-Y102 HydrophobicContact CG2-CE2 4.02Å; V11-F138 HydrophobicContact CG2-CE1 4.4Å; V11-F138 HydrophobicContact CG2-CZ 3.94Å; V11-F196 WeakPolarHBondContact CA-O 3.36Å; V11-F196 HydrophobicContact CG2-CB 4.46Å; V11-L198 HydrophobicContact CG1-CD1 3.39Å; V11-L198 HydrophobicContact CG1-CG 3.98Å
12Q94.3Very high94.4Very high30 Ų3053.4 Ų53.414%0.1431%0.31CS..EExtended strand (participates in β ladder)trans-88134.7178.6-64.8174.5-32.400110.4C97 T98 Y195 F196 T197 L198Q12-C97 HydrophobicContact CB-CB 4.48Å; Q12-T98 CarbonylContact C-O 3.56Å; Q12-T98 WeakPolarHBondContact CA-O 3.45Å; Q12-Y195 HydrophobicContact CG-CD1 3.97Å; Q12-Y195 HydrophobicContact CG-CG 4.39Å; Q12-F196 PolarHBondContact N-O 3.41Å; Q12-T197 PolarHBondContact OE1-OG1 2.62Å; Q12-L198 PolarHBondContact O-N 2.91Å; Q12-L198 VanDerWaalsContact O-O 3.04Å
13L94Very high94.5Very high1 Ų151.6 Ų51.61%0.00530%0.303CS..EExtended strand (participates in β ladder)trans-106.3111.6176.1-55.7176.5000108.8V25 C97 T98 I100 I123 M200L13-V25 HydrophobicContact CD1-CB 4.36Å; L13-V25 HydrophobicContact CD1-CG1 3.95Å; L13-V25 HydrophobicContact CD1-CG2 3.63Å; L13-V25 HydrophobicContact CD2-CG1 4.4Å; L13-C97 VanDerWaalsContact O-CB 3.32Å; L13-C97 WeakPolarHBondContact O-CB 3.23Å; L13-T98 WeakPolarHBondContact CB-O 3.35Å; L13-T98 PolarHBondContact N-O 3.22Å; L13-T98 PolarHBondContact O-N 3.18Å; L13-I100 HydrophobicContact CD1-CD1 3.68Å; L13-I100 HydrophobicContact CD1-CG1 4.14Å; L13-I123 HydrophobicContact CD2-CG2 3.97Å; L13-M200 HydrophobicContact CD2-SD 4.13Å
14W93.7Very high94.6Very high93 Ų9353.9 Ų53.935%0.35231%0.31SS..EExtended strand (participates in β ladder)trans-101.8131.6173-65.665.9000108.9D96 C97 T197 L198 Q199 M200W14-D96 HydrophobicContact CH2-CB 3.97Å; W14-D96 HydrophobicContact CZ3-CB 3.82Å; W14-C97 HydrophobicContact CD2-CB 3.96Å; W14-C97 HydrophobicContact CG-CB 4.02Å; W14-C97 HydrophobicContact CZ2-CB 4.28Å; W14-T197 HydrophobicContact CG-CG2 4.44Å; W14-T197 VanDerWaalsContact NE1-CG2 3.32Å; W14-L198 PolarHBondContact N-O 3.26Å; W14-Q199 HydrophobicContact CB-CG 4.3Å; W14-M200 WeakPolarHBondContact O-CA 3.39Å; W14-M200 WeakPolarHBondContact O-CB 3.29Å; W14-M200 PolarHBondContact O-N 2.85Å
15V91Very high94.7Very high34 Ų3449.8 Ų49.821%0.20629%0.291CS..EExtended strand (participates in β ladder)trans-128.1138.4179.4-65.50000109.3S17 P19 Y88 L125 L202V15-S17 VanDerWaalsContact C-N 3.33Å; V15-S17 WeakPolarHBondContact CG2-O 3.25Å; V15-P19 HydrophobicContact CG1-CG 4.33Å; V15-Y88 HydrophobicContact CG1-CE2 4.44Å; V15-Y88 WeakPolarHBondContact CG2-OH 3.35Å; V15-L125 HydrophobicContact CG1-CD2 4.32Å; V15-L202 HydrophobicContact CB-CD1 3.98Å; V15-L202 HydrophobicContact CG1-CD1 4.34Å
16D88.8Confident94.7Very high96 Ų9649.3 Ų49.351%0.51329%0.285SS..SBendtrans-79.3-21.2-179.3-53.5-44.4000112.4L201D16-L201 WeakPolarHBondContact OD2-CD2 3.4Å
17S90.4Very high94.9Very high45 Ų4547 Ų4732%0.31527%0.266SS..SBendtrans-144.1156.5175.954.10000109.9V15 P19 L202V15-S17 VanDerWaalsContact C-N 3.33Å; V15-S17 WeakPolarHBondContact CG2-O 3.25Å; S17-P19 VanDerWaalsContact O-CD 3.3Å; S17-P19 WeakPolarHBondContact O-CD 3.23Å; S17-L202 WeakPolarHBondContact O-CD1 3.35Å; S17-L202 WeakPolarHBondContact OG-CD1 3.42Å
18T91.6Very high95Very high111 Ų11143.1 Ų43.168%0.68125%0.25SS*.PPolyproline II helixtrans-70.2122.2-179.6-52.60000110.2
19P93.8Very high95.1Very high10 Ų1040.3 Ų40.37%0.06523%0.234CC..PPolyproline II helixtrans-61.3155.5175.6-20.632.1000112.3V15 S17 T23 Y88 L125 L133 L202V15-P19 HydrophobicContact CG1-CG 4.33Å; S17-P19 VanDerWaalsContact O-CD 3.3Å; S17-P19 WeakPolarHBondContact O-CD 3.23Å; P19-T23 HydrophobicContact CB-CG2 3.78Å; P19-T23 WeakPolarHBondContact CB-OG1 3.43Å; P19-T23 HydrophobicContact CG-CG2 4.46Å; P19-Y88 HydrophobicContact CB-CD1 4.26Å; P19-Y88 HydrophobicContact CB-CE1 4.27Å; P19-Y88 VanDerWaalsContact CD-CE1 3.48Å; P19-Y88 HydrophobicContact CG-CD1 3.98Å; P19-Y88 HydrophobicContact CG-CE1 3.65Å; P19-Y88 HydrophobicContact CG-CE2 4.23Å; P19-Y88 HydrophobicContact CG-CG 4.42Å; P19-L125 HydrophobicContact CB-CD2 4.24Å; P19-L125 HydrophobicContact CG-CD2 3.76Å; P19-L133 HydrophobicContact CB-CD1 4.48Å; P19-L202 HydrophobicContact CG-CD1 4.19Å
20P94.6Very high95.1Very high64 Ų6440.6 Ų40.642%0.41624%0.235SC..PPolyproline II helixtrans-61.9154.1177.825.2-33000112.3T23 L133P20-T23 WeakPolarHBondContact O-CB 3.37Å; P20-T23 PolarHBondContact O-N 3.26Å; P20-T23 PolarHBondContact O-OG1 3.21Å; P20-L133 HydrophobicContact CG-CD1 4.01Å
21P94.9Very high95.3Very high127 Ų12739.7 Ų39.783%0.82523%0.228SC*.THydrogen-bonded Turntrans-55.2142.1174.6-25.234.6000112.4T23P21-T23 VanDerWaalsContact C-N 3.3Å
22G96Very high95.4Very high49 Ų4944.5 Ų44.551%0.50525%0.249SC..THydrogen-bonded Turntrans82.14.5-176.900000114.5
23T97.3Very high95.4Very high4 Ų446.8 Ų46.83%0.02526%0.26CS..  trans-57.8144170.5-65.20000111.1P19 P20 P21 Y88 L125 E126 L133P19-T23 HydrophobicContact CB-CG2 3.78Å; P19-T23 WeakPolarHBondContact CB-OG1 3.43Å; P19-T23 HydrophobicContact CG-CG2 4.46Å; P20-T23 WeakPolarHBondContact O-CB 3.37Å; P20-T23 PolarHBondContact O-N 3.26Å; P20-T23 PolarHBondContact O-OG1 3.21Å; P21-T23 VanDerWaalsContact C-N 3.3Å; T23-Y88 HydrophobicContact CG2-CG 4.19Å; T23-Y88 WeakPolarHBondContact O-CB 3.44Å; T23-Y88 PolarHBondContact O-N 2.66Å; T23-L125 HydrophobicContact CG2-CD1 3.32Å; T23-L125 HydrophobicContact CG2-CD2 4.27Å; T23-L125 HydrophobicContact CG2-CG 3.52Å; T23-E126 CarbonylContact C-O 3.47Å; T23-E126 VanDerWaalsContact CA-O 3.25Å; T23-E126 WeakPolarHBondContact CA-O 3.46Å; T23-E126 WeakPolarHBondContact CG2-O 3.4Å; T23-L133 HydrophobicContact CG2-CD1 3.98Å
24R97.9Very high95.5Very high58 Ų5851.5 Ų51.522%0.21929%0.293CS..EExtended strand (participates in β ladder)trans-126150.9179.6-56.2-178.367.4177.9-1.5110.1E72 V85 V86 L125 E126R24-E72 IonicContact CZ-OE1 3.66Å; R24-E72 IonicContact CZ-OE2 2.92Å; R24-E72 IonicContact NH1-OE2 3.18Å; R24-E72 PolarHBondContact NH1-OE2 3.22Å; R24-E72 IonicContact NH2-OE1 2.66Å; R24-E72 PolarHBondContact NH2-OE1 3.18Å; R24-E72 IonicContact NH2-OE2 3.84Å; R24-E72 PolarHBondContact NH2-OE2 2.88Å; R24-V85 HydrophobicContact CB-CG1 3.69Å; R24-V85 HydrophobicContact CG-CG1 4.42Å; R24-V85 VanDerWaalsContact CZ-CG1 3.49Å; R24-V85 VanDerWaalsContact NH2-CG1 3.26Å; R24-V86 CarbonylContact C-O 3.53Å; R24-V86 WeakPolarHBondContact CA-O 2.9Å; R24-L125 WeakPolarHBondContact O-CA 3.3Å; R24-E126 PolarHBondContact N-O 2.88Å; R24-E126 PolarHBondContact O-N 2.95Å
25V97.9Very high95.6Very high1 Ų152.7 Ų52.71%0.00630%0.303CS..EExtended strand (participates in β ladder)trans-111.6121.7173.6-171.70000108.4L13 V85 V86 Y88 I100 I123 T124 L125L13-V25 HydrophobicContact CD1-CB 4.36Å; L13-V25 HydrophobicContact CD1-CG1 3.95Å; L13-V25 HydrophobicContact CD1-CG2 3.63Å; L13-V25 HydrophobicContact CD2-CG1 4.4Å; V25-V85 CarbonylContact O-C 3.56Å; V25-V85 VanDerWaalsContact O-CA 3.3Å; V25-V85 WeakPolarHBondContact O-CA 3.34Å; V25-V86 HydrophobicContact CB-CG2 4.12Å; V25-V86 PolarHBondContact N-O 3Å; V25-V86 PolarHBondContact O-N 3.31Å; V25-Y88 HydrophobicContact CG2-CD2 4.1Å; V25-I100 HydrophobicContact CB-CD1 3.74Å; V25-I100 HydrophobicContact CG1-CD1 3.59Å; V25-I100 HydrophobicContact CG2-CD1 4.07Å; V25-I123 HydrophobicContact CG1-CG2 3.64Å; V25-T124 WeakPolarHBondContact CA-O 3.48Å; V25-L125 HydrophobicContact CG2-CD1 3.81Å
26R98.1Very high95.7Very high44 Ų4453.4 Ų53.417%0.16630%0.304CS..EExtended strand (participates in β ladder)trans-110.4136.3177.7172.3-170.7-48.5-85.1-4.7110.4L74 S83 V84 V85 I123 T124 E126R26-L74 VanDerWaalsContact NH1-CD1 3.31Å; R26-S83 PolarHBondContact NH1-OG 2.89Å; R26-V84 CarbonylContact C-O 3.53Å; R26-V84 WeakPolarHBondContact CA-O 3.24Å; R26-V85 HydrophobicContact CB-CG1 4.41Å; R26-V85 HydrophobicContact CB-CG2 3.88Å; R26-V85 HydrophobicContact CG-CG2 3.91Å; R26-I123 CarbonylContact O-C 3.59Å; R26-I123 VanDerWaalsContact O-CA 3.3Å; R26-I123 WeakPolarHBondContact O-CA 3.47Å; R26-T124 WeakPolarHBondContact CB-OG1 3.43Å; R26-T124 PolarHBondContact N-O 2.65Å; R26-T124 PolarHBondContact O-N 3.49Å; R26-E126 VanDerWaalsContact CD-OE1 3.29Å; R26-E126 WeakPolarHBondContact CD-OE1 3.38Å; R26-E126 IonicContact CZ-OE1 3.99Å; R26-E126 IonicContact CZ-OE2 3.26Å; R26-E126 VanDerWaalsContact NE-CD 3.31Å; R26-E126 IonicContact NE-OE1 3.26Å; R26-E126 PolarHBondContact NE-OE1 3.05Å; R26-E126 IonicContact NE-OE2 2.68Å; R26-E126 PolarHBondContact NE-OE2 3.11Å; R26-E126 IonicContact NH2-OE2 3.18Å; R26-E126 PolarHBondContact NH2-OE2 3.26Å
27A98.4Very high95.7Very high0 Ų053.7 Ų53.70%030%0.303CS..EExtended strand (participates in β ladder)trans-112.2133.5166.800000110.9I63 S83 V84 Y102 T121 I122 I123A27-I63 HydrophobicContact CB-CD1 4.36Å; A27-I63 HydrophobicContact CB-CG2 4.26Å; A27-S83 VanDerWaalsContact O-CA 3.31Å; A27-S83 WeakPolarHBondContact O-CA 3.46Å; A27-S83 WeakPolarHBondContact O-CB 3.32Å; A27-V84 HydrophobicContact CB-CG1 3.87Å; A27-V84 PolarHBondContact N-O 2.86Å; A27-V84 PolarHBondContact O-N 2.85Å; A27-Y102 HydrophobicContact CB-CD1 4.28Å; A27-Y102 HydrophobicContact CB-CE1 3.48Å; A27-Y102 VanDerWaalsContact CB-CE1 3.48Å; A27-T121 HydrophobicContact CB-CG2 4.4Å; A27-I122 WeakPolarHBondContact CA-O 3.37Å; A27-I123 HydrophobicContact CB-CD1 3.52Å
28M98.3Very high95.8Very high41 Ų4157.8 Ų57.820%0.20233%0.326CS..EExtended strand (participates in β ladder)trans-138.7139.2177.5-175.7-176.5-64.600110.6R81 T121 I122M28-R81 HydrophobicContact CE-CB 4.22Å; M28-R81 HydrophobicContact SD-CB 3.98Å; M28-R81 VanDerWaalsContact SD-CD 3.56Å; M28-R81 HydrophobicContact SD-CG 4.41Å; M28-T121 WeakPolarHBondContact O-CA 3.47Å; M28-I122 PolarHBondContact N-O 3.02Å; M28-I122 PolarHBondContact O-N 3.05Å
29A98.3Very high96.1Very high9 Ų956.3 Ų56.37%0.07431%0.312CS..EExtended strand (participates in β ladder)trans-96.1135.6173.600000111.5V41 L62 I63 I119 L120A29-V41 HydrophobicContact CB-CB 3.84Å; A29-V41 HydrophobicContact CB-CG1 3.78Å; A29-V41 HydrophobicContact CB-CG2 4.19Å; A29-L62 HydrophobicContact CB-CD2 4.11Å; A29-I63 HydrophobicContact CB-CD1 3.95Å; A29-I63 HydrophobicContact CB-CG1 4.4Å; A29-I119 HydrophobicContact CB-CD1 4.34Å; A29-L120 WeakPolarHBondContact CA-O 3.39Å
30I97.8Very high96.2Very high14 Ų1456.5 Ų56.57%0.07231%0.313CS..EExtended strand (participates in β ladder)trans-131.4153.516964.5161.6000110.2M37 I119 L120 I122I30-M37 HydrophobicContact CD1-CE 4.02Å; I30-I119 CarbonylContact O-C 3.58Å; I30-I119 WeakPolarHBondContact O-CA 3.41Å; I30-I119 WeakPolarHBondContact O-CB 3.48Å; I30-L120 HydrophobicContact CD1-CD1 4.37Å; I30-L120 HydrophobicContact CG1-CB 3.98Å; I30-L120 PolarHBondContact N-O 3.27Å; I30-L120 PolarHBondContact O-N 2.78Å; I30-I122 HydrophobicContact CD1-CD1 3.6Å; I30-I122 HydrophobicContact CD1-CG1 4.42Å; I30-I122 HydrophobicContact CG1-CD1 3.87Å; I30-I122 HydrophobicContact CG1-CG1 4.32Å; I30-I122 HydrophobicContact CG2-CD1 4.24Å
31Y98.3Very high96.4Very high2 Ų253.7 Ų53.71%0.00829%0.294CS..EExtended strand (participates in β ladder)trans-69.7138.4170.2-69.6-67.6000110.7H36 E39 V41 G113 M114 R117 I119Y31-H36 HydrophobicContact CD2-CB 3.93Å; Y31-H36 WeakPolarHBondContact CD2-O 3.08Å; Y31-H36 HydrophobicContact CG-CB 3.81Å; Y31-E39 HydrophobicContact CD2-CB 3.99Å; Y31-E39 HydrophobicContact CD2-CG 4.49Å; Y31-E39 HydrophobicContact CE2-CB 3.98Å; Y31-E39 HydrophobicContact CE2-CG 3.97Å; Y31-V41 HydrophobicContact CD1-CG2 4.22Å; Y31-V41 HydrophobicContact CD2-CG2 3.76Å; Y31-V41 HydrophobicContact CE1-CG2 4.16Å; Y31-V41 HydrophobicContact CE2-CB 4.49Å; Y31-V41 HydrophobicContact CE2-CG2 3.72Å; Y31-V41 HydrophobicContact CG-CG2 4.02Å; Y31-G113 PolarHBondContact OH-O 2.93Å; Y31-M114 HydrophobicContact CE1-CG 4.33Å; Y31-R117 HydrophobicContact CD1-CB 3.66Å; Y31-R117 HydrophobicContact CE1-CB 3.71Å; Y31-R117 PolarHBondContact OH-NH2 3.4Å; Y31-I119 HydrophobicContact CD1-CG2 3.69Å; Y31-I119 HydrophobicContact CE1-CG2 3.84Å
32K97.3Very high96.5Very high101 Ų10152.9 Ų52.944%0.43928%0.275SS..SBendtrans-72.6-35.1-179.3179.2179.3174.2-176.90112.5P118 L120 E139K32-P118 HydrophobicContact CB-CB 4.26Å; K32-P118 HydrophobicContact CB-CG 4.2Å; K32-P118 HydrophobicContact CD-CB 4.34Å; K32-P118 HydrophobicContact CD-CG 4.45Å; K32-P118 PolarHBondContact N-O 3.35Å; K32-L120 HydrophobicContact CB-CD2 4.45Å; K32-L120 HydrophobicContact CB-CG 4.05Å; K32-L120 HydrophobicContact CD-CD2 4.35Å; K32-L120 HydrophobicContact CG-CD2 4.29Å; K32-L120 HydrophobicContact CG-CG 4.26Å; K32-E139 HydrophobicContact CD-CG 4.44Å; K32-E139 WeakPolarHBondContact CD-OE1 3.33Å; K32-E139 IonicContact NZ-OE1 3.81Å; K32-E139 PolarHBondContact NZ-OE1 2.87Å; K32-E139 VanDerWaalsContact NZ-OE1 3.15Å; K32-E139 IonicContact NZ-OE2 2.7Å; K32-E139 PolarHBondContact NZ-OE2 3.01Å
33Q95.9Very high96.6Very high78 Ų7850.6 Ų50.636%0.36425%0.251SS..SBendtrans-80133.9-176.1-67.2177.8-30.500110.8Q35 H36 M37 P118Q33-Q35 VanDerWaalsContact C-N 3.29Å; Q33-Q35 PolarHBondContact O-N 2.93Å; Q33-H36 PolarHBondContact O-N 2.76Å; Q33-M37 PolarHBondContact O-N 3.42Å; Q33-P118 HydrophobicContact CG-CG 4.09Å
34S94.4Very high96.6Very high100 Ų10050.6 Ų50.670%0.69925%0.251SS*.G310 helixtrans-57.5-39-173.152.20000113.1H36 M37S34-H36 PolarHBondContact O-N 2.86Å; S34-H36 VanDerWaalsContact O-N 3.11Å; S34-M37 WeakPolarHBondContact O-CB 3.3Å; S34-M37 PolarHBondContact O-N 3.31Å
35Q95.7Very high96.6Very high119 Ų11950.4 Ų50.456%0.55626%0.258SS*.G310 helixtrans-64.8-15179.270.5-86.415.800114.4Q33Q33-Q35 VanDerWaalsContact C-N 3.29Å; Q33-Q35 PolarHBondContact O-N 2.93Å
36H93.9Very high96.5Very high49 Ų4957.3 Ų57.323%0.22729%0.289CS..G310 helixtrans-115.41178.7-60.3-53000112.6Y31 Q33 S34 T38 E39 R117Y31-H36 HydrophobicContact CD2-CB 3.93Å; Y31-H36 WeakPolarHBondContact CD2-O 3.08Å; Y31-H36 HydrophobicContact CG-CB 3.81Å; Q33-H36 PolarHBondContact O-N 2.76Å; S34-H36 PolarHBondContact O-N 2.86Å; S34-H36 VanDerWaalsContact O-N 3.11Å; H36-T38 PolarHBondContact O-N 2.77Å; H36-E39 WeakPolarHBondContact O-CB 3.46Å; H36-E39 PolarHBondContact O-N 3.21Å; H36-R117 VanDerWaalsContact CD2-CD 3.46Å; H36-R117 WeakPolarHBondContact CD2-CD 3.29Å
37M89.8Confident96.5Very high102 Ų10256.3 Ų56.350%0.50229%0.286SS..THydrogen-bonded Turntrans-64.4-28-169.1-165179.9-178.300112.9I30 Q33 S34 R81I30-M37 HydrophobicContact CD1-CE 4.02Å; Q33-M37 PolarHBondContact O-N 3.42Å; S34-M37 WeakPolarHBondContact O-CB 3.3Å; S34-M37 PolarHBondContact O-N 3.31Å; M37-R81 PolarHBondContact O-NH2 3.28Å
38T92.4Very high96.3Very high130 Ų13058.8 Ų58.880%0.79830%0.298SS*.THydrogen-bonded Turntrans-79-17.2176.254.10000113.5H36H36-T38 PolarHBondContact O-N 2.77Å
39E96.6Very high96.1Very high80 Ų8066.9 Ų66.937%0.37433%0.326SS..SBendtrans-74.6144.4178.9-168.4179.414500111Y31 H36 R81 R117Y31-E39 HydrophobicContact CD2-CB 3.99Å; Y31-E39 HydrophobicContact CD2-CG 4.49Å; Y31-E39 HydrophobicContact CE2-CB 3.98Å; Y31-E39 HydrophobicContact CE2-CG 3.97Å; H36-E39 WeakPolarHBondContact O-CB 3.46Å; H36-E39 PolarHBondContact O-N 3.21Å; E39-R81 PolarHBondContact O-NH1 3.41Å; E39-R81 VanDerWaalsContact O-NH1 3.09Å; E39-R117 IonicContact OE1-CZ 3.86Å; E39-R117 VanDerWaalsContact OE1-CZ 3.3Å; E39-R117 IonicContact OE1-NH1 3.12Å; E39-R117 PolarHBondContact OE1-NH1 2.84Å; E39-R117 IonicContact OE1-NH2 2.81Å; E39-R117 PolarHBondContact OE1-NH2 2.75Å; E39-R117 IonicContact OE2-CZ 2.62Å; E39-R117 IonicContact OE2-NH1 3.88Å; E39-R117 PolarHBondContact OE2-NH1 3.32Å; E39-R117 IonicContact OE2-NH2 3.33Å
40V97.4Very high95.7Very high15 Ų1569.4 Ų69.49%0.09134%0.343CS..PPolyproline II helixtrans-79.5123.8175.5175.80000109.3R42 F80 R81V40-R42 PolarHBondContact O-N 2.96Å; V40-F80 VanDerWaalsContact CG1-O 3.29Å; V40-F80 WeakPolarHBondContact CG1-O 3.36Å; V40-F80 HydrophobicContact CG2-CB 4.06Å; V40-F80 WeakPolarHBondContact CG2-O 3.39Å; V40-R81 HydrophobicContact CG2-CG 4.33Å
41V98.2Very high94.8Very high5 Ų574.6 Ų74.63%0.0338%0.38CS..PPolyproline II helixtrans-73117.2170.4-177.40000108.9A29 Y31 L62 M114 I119A29-V41 HydrophobicContact CB-CB 3.84Å; A29-V41 HydrophobicContact CB-CG1 3.78Å; A29-V41 HydrophobicContact CB-CG2 4.19Å; Y31-V41 HydrophobicContact CD1-CG2 4.22Å; Y31-V41 HydrophobicContact CD2-CG2 3.76Å; Y31-V41 HydrophobicContact CE1-CG2 4.16Å; Y31-V41 HydrophobicContact CE2-CB 4.49Å; Y31-V41 HydrophobicContact CE2-CG2 3.72Å; Y31-V41 HydrophobicContact CG-CG2 4.02Å; V41-L62 HydrophobicContact CG1-CB 4.46Å; V41-L62 HydrophobicContact CG1-CD2 3.41Å; V41-L62 VanDerWaalsContact CG1-CD2 3.41Å; V41-M114 HydrophobicContact CG1-CG 4.4Å; V41-I119 HydrophobicContact CG1-CG2 4.14Å; V41-I119 HydrophobicContact CG2-CG2 4.04Å
42R97.3Very high94Very high109 Ų10977.1 Ų77.141%0.41139%0.394SS..  trans-134.8164.2178.555.9-175.462.2160.1-4.8111.3V40V40-R42 PolarHBondContact O-N 2.96Å
43R97.6Very high93.2Very high1 Ų175.6 Ų75.60%0.00440%0.396CS..  trans-63.3156.2172.4-68.8-179.570-166.616.2109.6H47 E48 D52 P59 Q60 H61 M105 C106R43-H47 HydrophobicContact CB-CB 4.29Å; R43-H47 PolarHBondContact NH1-O 2.94Å; R43-H47 VanDerWaalsContact NH1-O 3.15Å; R43-H47 PolarHBondContact NH2-O 3.3Å; R43-E48 HydrophobicContact CB-CG 3.66Å; R43-D52 IonicContact CZ-OD1 3.35Å; R43-D52 IonicContact CZ-OD2 2.95Å; R43-D52 IonicContact NH1-OD1 2.64Å; R43-D52 PolarHBondContact NH1-OD1 2.92Å; R43-D52 IonicContact NH1-OD2 2.62Å; R43-D52 IonicContact NH2-OD1 3.23Å; R43-D52 PolarHBondContact NH2-OD1 2.78Å; R43-D52 IonicContact NH2-OD2 3.15Å; R43-D52 PolarHBondContact NH2-OD2 3.47Å; R43-P59 VanDerWaalsContact CD-O 3.24Å; R43-P59 WeakPolarHBondContact CD-O 3.48Å; R43-P59 PolarHBondContact NH1-O 3.36Å; R43-Q60 PolarHBondContact N-O 3.01Å; R43-H61 WeakPolarHBondContact CD-O 3.42Å; R43-M105 HydrophobicContact CG-CB 4.32Å; R43-M105 PolarHBondContact NE-O 3.36Å; R43-M105 PolarHBondContact NH2-O 3.4Å; R43-C106 HydrophobicContact CG-CB 4.26Å
44C97.9Very high92.4Very high4 Ų475.8 Ų75.83%0.02740%0.399CS..  trans-73.1158.1175.169.30000110.8H46 H47 E48 C110 M111C44-H46 PolarHBondContact O-N 3.26Å; C44-H47 PolarHBondContact O-N 3.06Å; C44-H47 PolarHBondContact SG-ND1 2.97Å; C44-E48 WeakPolarHBondContact O-CG 3.24Å; C44-E48 PolarHBondContact O-N 2.84Å; C44-C110 HydrophobicContact CB-CB 3.75Å; C44-M111 WeakPolarHBondContact CB-O 3.38Å
45P97.1Very high91.9Very high55 Ų5574.2 Ų74.236%0.35740%0.399SS..Hα-helixtrans-55.4-26.4-178.9-2935.4000115.1R49P45-R49 WeakPolarHBondContact O-CD 3.46Å; P45-R49 VanDerWaalsContact O-CG 3.25Å; P45-R49 WeakPolarHBondContact O-CG 3.46Å; P45-R49 PolarHBondContact O-NE 2.83Å
46H96.8Very high91.6Very high145 Ų14573.1 Ų73.167%0.67140%0.396SS*.Hα-helixtrans-71.1-47.8175.5178.667.5000111.8C44 R49 C50C44-H46 PolarHBondContact O-N 3.26Å; H46-R49 PolarHBondContact O-N 3.15Å; H46-C50 PolarHBondContact O-N 2.75Å
47H96.3Very high91.6Very high23 Ų2370.9 Ų70.911%0.10639%0.387CS..Hα-helixtrans-74-31-180-77.8136.6000112.7R43 C44 R49 C50 C106 C110R43-H47 HydrophobicContact CB-CB 4.29Å; R43-H47 PolarHBondContact NH1-O 2.94Å; R43-H47 VanDerWaalsContact NH1-O 3.15Å; R43-H47 PolarHBondContact NH2-O 3.3Å; C44-H47 PolarHBondContact O-N 3.06Å; C44-H47 PolarHBondContact SG-ND1 2.97Å; H47-R49 PolarHBondContact O-N 2.62Å; H47-C50 WeakPolarHBondContact O-CB 3.5Å; H47-C50 PolarHBondContact O-N 2.73Å; H47-C106 PolarHBondContact ND1-SG 2.84Å; H47-C106 VanDerWaalsContact ND1-SG 3.39Å; H47-C110 PolarHBondContact CE1-SG 2.81Å
48E95.3Very high91.8Very high52 Ų5267.6 Ų67.624%0.24337%0.373CS..Hα-helixtrans-63.7-27.5172.9-69.7-174.516100113R43 C44 P59 Q60R43-E48 HydrophobicContact CB-CG 3.66Å; C44-E48 WeakPolarHBondContact O-CG 3.24Å; C44-E48 PolarHBondContact O-N 2.84Å; E48-P59 WeakPolarHBondContact O-CB 3.37Å; E48-Q60 HydrophobicContact CG-CG 4.46Å
49R94.7Very high92Very high212 Ų21263.8 Ų63.880%0.835%0.351SS*.THydrogen-bonded Turntrans-93-4178.1-64.4175.6-154.9-133.82.1113.2P45 H46 H47P45-R49 WeakPolarHBondContact O-CD 3.46Å; P45-R49 VanDerWaalsContact O-CG 3.25Å; P45-R49 WeakPolarHBondContact O-CG 3.46Å; P45-R49 PolarHBondContact O-NE 2.83Å; H46-R49 PolarHBondContact O-N 3.15Å; H47-R49 PolarHBondContact O-N 2.62Å
50C89.9Confident91.9Very high61 Ų6163.5 Ų63.541%0.41235%0.349SS..SBendtrans-74.1137.1178.5-164.30000109.5H46 H47 D52H46-C50 PolarHBondContact O-N 2.75Å; H47-C50 WeakPolarHBondContact O-CB 3.5Å; H47-C50 PolarHBondContact O-N 2.73Å; C50-D52 PolarHBondContact O-N 2.87Å
51S78.2Confident91.9Very high124 Ų12462.9 Ų62.987%0.86735%0.345SS*.SBendtrans-77.940.7179.2-42.20000112.7S53S51-S53 VanDerWaalsContact C-N 3.32Å; S51-S53 PolarHBondContact O-N 3.02Å
52D82.1Confident91.9Very high54 Ų5462.8 Ų62.829%0.28935%0.345SS..  trans-96.227.2-177.569.5-0.5000113.1R43 C50 R64R43-D52 IonicContact CZ-OD1 3.35Å; R43-D52 IonicContact CZ-OD2 2.95Å; R43-D52 IonicContact NH1-OD1 2.64Å; R43-D52 PolarHBondContact NH1-OD1 2.92Å; R43-D52 IonicContact NH1-OD2 2.62Å; R43-D52 IonicContact NH2-OD1 3.23Å; R43-D52 PolarHBondContact NH2-OD1 2.78Å; R43-D52 IonicContact NH2-OD2 3.15Å; R43-D52 PolarHBondContact NH2-OD2 3.47Å; C50-D52 PolarHBondContact O-N 2.87Å; D52-R64 PolarHBondContact O-NH1 3.33Å; D52-R64 PolarHBondContact O-NH2 3.4Å; D52-R64 IonicContact OD1-NH2 3.15Å; D52-R64 PolarHBondContact OD1-NH2 3.08Å
53S79.8Confident92Very high70 Ų7058 Ų5849%0.4933%0.327SS..  trans-73.9135.7178.8-174.90000110.7S51 G55S51-S53 VanDerWaalsContact C-N 3.32Å; S51-S53 PolarHBondContact O-N 3.02Å; S53-G55 PolarHBondContact OG-N 2.92Å; S53-G55 VanDerWaalsContact OG-N 3.08Å
54D79.7Confident91.9Very high81 Ų8158.4 Ų58.443%0.43333%0.329SS..  trans-85.15.5168.646.137.8000112L56 A57 R64D54-L56 PolarHBondContact O-N 2.81Å; D54-L56 PolarHBondContact OD1-N 2.89Å; D54-A57 WeakPolarHBondContact OD1-CB 3.13Å; D54-A57 PolarHBondContact OD1-N 2.64Å; D54-R64 WeakPolarHBondContact OD2-CD 3.3Å; D54-R64 IonicContact OD2-CZ 3.01Å; D54-R64 IonicContact OD2-NE 3.38Å; D54-R64 IonicContact OD2-NH1 2.65Å; D54-R64 PolarHBondContact OD2-NH1 2.65Å
55G83.9Confident91.9Very high67 Ų6758.9 Ų58.969%0.69133%0.331SS*.SBendtrans82.7-14-177.100000114.6S53S53-G55 PolarHBondContact OG-N 2.92Å; S53-G55 VanDerWaalsContact OG-N 3.08Å
56L89.3Confident91.7Very high96 Ų9660.4 Ų60.450%0.50333%0.334SS..SBendtrans-106.1-44-179.2-63.9174.8000111.9D54 P58 V71 Y73D54-L56 PolarHBondContact O-N 2.81Å; D54-L56 PolarHBondContact OD1-N 2.89Å; L56-P58 WeakPolarHBondContact O-CD 3.46Å; L56-V71 HydrophobicContact CD1-CG1 3.88Å; L56-Y73 HydrophobicContact CB-CD2 4.37Å; L56-Y73 HydrophobicContact CB-CE2 4.03Å; L56-Y73 WeakPolarHBondContact O-CD2 3.43Å
57A93.3Very high91.4Very high3 Ų357.6 Ų57.63%0.02534%0.344CS..SBendtrans-81.7124.3-175.100000111.5D54 R64 Y73D54-A57 WeakPolarHBondContact OD1-CB 3.13Å; D54-A57 PolarHBondContact OD1-N 2.64Å; A57-R64 HydrophobicContact CB-CG 3.9Å; A57-Y73 HydrophobicContact CB-CD1 4.18Å; A57-Y73 HydrophobicContact CB-CD2 4.19Å; A57-Y73 HydrophobicContact CB-CE1 3.67Å; A57-Y73 HydrophobicContact CB-CE2 3.72Å; A57-Y73 HydrophobicContact CB-CG 4.41Å; A57-Y73 VanDerWaalsContact CB-CZ 3.43Å
58P94.6Very high91.2Very high32 Ų3258.2 Ų58.221%0.20835%0.348CS..  trans-60.3144.2170.2-19.530.7000110.7L56 Q60 H61 Y73L56-P58 WeakPolarHBondContact O-CD 3.46Å; P58-Q60 PolarHBondContact O-N 2.88Å; P58-H61 PolarHBondContact O-N 3.23Å; P58-H61 VanDerWaalsContact O-N 3.11Å; P58-Y73 VanDerWaalsContact CD-CB 3.43Å
59P95.1Very high91.1Very high51 Ų5163.6 Ų63.633%0.33138%0.377SS..THydrogen-bonded Turntrans-64.3-13.1-171.823.3-32.8000114.4R43 E48R43-P59 VanDerWaalsContact CD-O 3.24Å; R43-P59 WeakPolarHBondContact CD-O 3.48Å; R43-P59 PolarHBondContact NH1-O 3.36Å; E48-P59 WeakPolarHBondContact O-CB 3.37Å
60Q96Very high91.2Very high74 Ų7459.3 Ų59.335%0.34636%0.361SS..THydrogen-bonded Turntrans-88.2-16179.6-53.483.8-7.600113.9R43 E48 P58 L62 H82R43-Q60 PolarHBondContact N-O 3.01Å; E48-Q60 HydrophobicContact CG-CG 4.46Å; P58-Q60 PolarHBondContact O-N 2.88Å; Q60-L62 PolarHBondContact O-N 2.8Å; Q60-H82 PolarHBondContact O-ND1 3.5Å
61H97.5Very high91.5Very high1 Ų157 Ų571%0.00535%0.346CS..  trans-72.8123-174.3-80.9-119.6000111.6R43 P58 Y73 L74 D75 H82 S83R43-H61 WeakPolarHBondContact CD-O 3.42Å; P58-H61 PolarHBondContact O-N 3.23Å; P58-H61 VanDerWaalsContact O-N 3.11Å; H61-Y73 HydrophobicContact CB-CD1 4.3Å; H61-Y73 AromaticContact CG-CD1 3.98Å; H61-Y73 AromaticContact ND1-CD1 3.46Å; H61-Y73 WeakPolarHBondContact ND1-CD1 3.21Å; H61-L74 PolarHBondContact CE1-O 3.12Å; H61-D75 IonicContact CD2-OD1 2.75Å; H61-D75 IonicContact CE1-OD1 3.93Å; H61-D75 IonicContact NE2-OD1 3.3Å; H61-D75 PolarHBondContact NE2-OD1 3.06Å; H61-H82 AromaticContact CD2-CG 3.95Å; H61-H82 AromaticContact NE2-CG 3.9Å; H61-S83 PolarHBondContact CE1-O 2.7Å
62L98Very high92.4Very high4 Ų455.6 Ų55.62%0.02133%0.325CS..SBendtrans-72.5-41.1178.517764.1000112.3A29 V41 Q60 Y104 M105 C106 M114 I119A29-L62 HydrophobicContact CB-CD2 4.11Å; V41-L62 HydrophobicContact CG1-CB 4.46Å; V41-L62 HydrophobicContact CG1-CD2 3.41Å; V41-L62 VanDerWaalsContact CG1-CD2 3.41Å; Q60-L62 PolarHBondContact O-N 2.8Å; L62-Y104 HydrophobicContact CG-CD1 4.36Å; L62-Y104 WeakPolarHBondContact O-CA 3.33Å; L62-M105 PolarHBondContact O-N 3.5Å; L62-C106 HydrophobicContact CD1-CB 3.5Å; L62-C106 VanDerWaalsContact CD1-CB 3.5Å; L62-M114 HydrophobicContact CD1-CE 4.03Å; L62-M114 HydrophobicContact CD2-CE 4.23Å; L62-M114 HydrophobicContact CD2-SD 4.14Å; L62-I119 HydrophobicContact CD2-CD1 3.58Å
63I98.1Very high93.1Very high8 Ų854.6 Ų54.64%0.04132%0.318CS..EExtended strand (participates in β ladder)trans-102.1128.1-174.8-52.6177.7000108.2A27 A29 V84 Y102 N103 Y104 T121A27-I63 HydrophobicContact CB-CD1 4.36Å; A27-I63 HydrophobicContact CB-CG2 4.26Å; A29-I63 HydrophobicContact CB-CD1 3.95Å; A29-I63 HydrophobicContact CB-CG1 4.4Å; I63-V84 HydrophobicContact CB-CG1 4.22Å; I63-V84 HydrophobicContact CG2-CG1 3.82Å; I63-Y102 HydrophobicContact CG2-CD1 3.54Å; I63-Y102 HydrophobicContact CG2-CE1 4.21Å; I63-Y102 HydrophobicContact CG2-CG 4.19Å; I63-N103 WeakPolarHBondContact CA-O 3.43Å; I63-Y104 HydrophobicContact CD1-CE1 4.13Å; I63-Y104 HydrophobicContact CG1-CD1 4.16Å; I63-Y104 HydrophobicContact CG1-CE1 3.83Å; I63-T121 HydrophobicContact CD1-CG2 3.91Å
64R97.2Very high93.9Very high10 Ų1054 Ų544%0.03831%0.309CS..EExtended strand (participates in β ladder)trans-119161.2170.9-63.8-169.2-173177.912.8110.8D52 D54 A57 Y73 Y102 N103 M105D52-R64 PolarHBondContact O-NH1 3.33Å; D52-R64 PolarHBondContact O-NH2 3.4Å; D52-R64 IonicContact OD1-NH2 3.15Å; D52-R64 PolarHBondContact OD1-NH2 3.08Å; D54-R64 WeakPolarHBondContact OD2-CD 3.3Å; D54-R64 IonicContact OD2-CZ 3.01Å; D54-R64 IonicContact OD2-NE 3.38Å; D54-R64 IonicContact OD2-NH1 2.65Å; D54-R64 PolarHBondContact OD2-NH1 2.65Å; A57-R64 HydrophobicContact CB-CG 3.9Å; R64-Y73 WeakPolarHBondContact CA-OH 3.3Å; R64-Y73 HydrophobicContact CB-CE1 4.39Å; R64-Y73 WeakPolarHBondContact CB-OH 3.5Å; R64-Y73 HydrophobicContact CG-CE1 4.13Å; R64-Y102 CarbonylContact O-C 3.58Å; R64-Y102 VanDerWaalsContact O-CA 3.23Å; R64-Y102 WeakPolarHBondContact O-CA 3.46Å; R64-N103 HydrophobicContact CB-CB 4.43Å; R64-N103 PolarHBondContact N-O 3.47Å; R64-N103 PolarHBondContact O-N 3.5Å; R64-M105 HydrophobicContact CB-CG 4.39Å; R64-M105 HydrophobicContact CG-CG 3.67Å; R64-M105 HydrophobicContact CG-SD 4.35Å
65V97.1Very high94.8Very high13 Ų1354.2 Ų54.28%0.07931%0.31CS..EExtended strand (participates in β ladder)trans-113.4133.2172.4176.30000109.4N68 V71 Y73 V84 V86 I100 H101 Y102V65-N68 HydrophobicContact CG1-CB 3.98Å; V65-V71 HydrophobicContact CB-CG2 3.99Å; V65-V71 HydrophobicContact CG2-CG2 4.3Å; V65-Y73 PolarHBondContact N-OH 3.08Å; V65-V84 HydrophobicContact CB-CG2 4.3Å; V65-V84 HydrophobicContact CG2-CB 4.49Å; V65-V84 HydrophobicContact CG2-CG1 4.01Å; V65-V84 HydrophobicContact CG2-CG2 3.62Å; V65-V86 HydrophobicContact CB-CG1 4.31Å; V65-V86 HydrophobicContact CG1-CG1 3.96Å; V65-V86 HydrophobicContact CG2-CG1 4.15Å; V65-I100 HydrophobicContact CG1-CG2 3.94Å; V65-I100 HydrophobicContact CG2-CG2 4.11Å; V65-H101 WeakPolarHBondContact CA-O 3.46Å; V65-Y102 HydrophobicContact CG2-CD1 3.68Å; V65-Y102 HydrophobicContact CG2-CE1 3.53Å
66E93Very high95.3Very high88 Ų8854 Ų5441%0.41129%0.293SS..EExtended strand (participates in β ladder)trans-97.2142178.1-171.2176.2172.300110.6T8 N68 H101 N103T8-E66 WeakPolarHBondContact CB-OE2 3.29Å; T8-E66 WeakPolarHBondContact CG2-OE2 3.41Å; T8-E66 PolarHBondContact OG1-OE2 3.03Å; E66-N68 VanDerWaalsContact C-N 3.32Å; E66-N68 PolarHBondContact O-N 3.09Å; E66-H101 HydrophobicContact CB-CB 3.97Å; E66-H101 PolarHBondContact N-O 2.84Å; E66-N103 PolarHBondContact OE2-ND2 2.9Å
67G91.2Very high95.6Very high86 Ų8660.2 Ų60.289%0.88731%0.31SS*.SBendtrans73.314.4170.300000116
68N92Very high95.7Very high36 Ų3666.8 Ų66.819%0.19334%0.344CS..  trans-128.4112.1177.1-165.2-36.7000111.7V65 E66 R70 V71 V86V65-N68 HydrophobicContact CG1-CB 3.98Å; E66-N68 VanDerWaalsContact C-N 3.32Å; E66-N68 PolarHBondContact O-N 3.09Å; N68-R70 VanDerWaalsContact C-N 3.33Å; N68-R70 PolarHBondContact OD1-N 2.91Å; N68-V71 WeakPolarHBondContact O-CB 3.31Å; N68-V71 WeakPolarHBondContact O-CG1 3.37Å; N68-V71 PolarHBondContact O-N 2.96Å; N68-V86 HydrophobicContact CB-CG1 4.24Å
69L92.6Very high95.8Very high164 Ų16468.5 Ų68.586%0.85935%0.354SS*.THydrogen-bonded Turntrans-78.1-14.3-179.4-63.2177.2000114
70R95.7Very high95.8Very high122 Ų12272.6 Ų72.646%0.4637%0.367SS..THydrogen-bonded Turntrans-9217.6175.6-63.9175.7-64.4-172.6-7.6111.9N68 P87 E89N68-R70 VanDerWaalsContact C-N 3.33Å; N68-R70 PolarHBondContact OD1-N 2.91Å; R70-P87 HydrophobicContact CB-CG 3.77Å; R70-P87 WeakPolarHBondContact O-CD 3.33Å; R70-E89 IonicContact CZ-OE1 3.49Å; R70-E89 IonicContact NH1-OE1 3.34Å; R70-E89 PolarHBondContact NH1-OE1 2.75Å; R70-E89 IonicContact NH2-OE1 3.56Å; R70-E89 PolarHBondContact NH2-OE1 2.89Å; R70-E89 IonicContact NH2-OE2 3.8Å; R70-E89 PolarHBondContact NH2-OE2 2.93Å; R70-E89 VanDerWaalsContact NH2-OE2 3.15Å
71V97.2Very high95.9Very high14 Ų1471.1 Ų71.19%0.08536%0.358CS..  trans-68.6135.9175.466.50000110.5L56 V65 N68 Y73 V84 V85 V86L56-V71 HydrophobicContact CD1-CG1 3.88Å; V65-V71 HydrophobicContact CB-CG2 3.99Å; V65-V71 HydrophobicContact CG2-CG2 4.3Å; N68-V71 WeakPolarHBondContact O-CB 3.31Å; N68-V71 WeakPolarHBondContact O-CG1 3.37Å; N68-V71 PolarHBondContact O-N 2.96Å; V71-Y73 HydrophobicContact CB-CE2 4.48Å; V71-Y73 HydrophobicContact CG1-CE2 3.84Å; V71-Y73 HydrophobicContact CG2-CD2 4.3Å; V71-Y73 HydrophobicContact CG2-CE2 3.77Å; V71-V84 HydrophobicContact CG2-CG2 3.22Å; V71-V85 WeakPolarHBondContact CA-O 3.37Å; V71-V86 HydrophobicContact CB-CG1 4.01Å; V71-V86 HydrophobicContact CG2-CG1 4Å
72E96.9Very high95.9Very high94 Ų9472.4 Ų72.444%0.43936%0.364SS..EExtended strand (participates in β ladder)trans-120.2128.3172.4-70.9175.4-15000109.4R24 V85R24-E72 IonicContact CZ-OE1 3.66Å; R24-E72 IonicContact CZ-OE2 2.92Å; R24-E72 IonicContact NH1-OE2 3.18Å; R24-E72 PolarHBondContact NH1-OE2 3.22Å; R24-E72 IonicContact NH2-OE1 2.66Å; R24-E72 PolarHBondContact NH2-OE1 3.18Å; R24-E72 IonicContact NH2-OE2 3.84Å; R24-E72 PolarHBondContact NH2-OE2 2.88Å; E72-V85 PolarHBondContact N-O 3.19Å; E72-V85 PolarHBondContact O-N 2.75Å
73Y97.6Very high96Very high32 Ų3272.5 Ų72.513%0.12537%0.365CS..EExtended strand (participates in β ladder)trans-98.8125173.1-67.7-87.9000109L56 A57 P58 H61 R64 V65 V71 V84L56-Y73 HydrophobicContact CB-CD2 4.37Å; L56-Y73 HydrophobicContact CB-CE2 4.03Å; L56-Y73 WeakPolarHBondContact O-CD2 3.43Å; A57-Y73 HydrophobicContact CB-CD1 4.18Å; A57-Y73 HydrophobicContact CB-CD2 4.19Å; A57-Y73 HydrophobicContact CB-CE1 3.67Å; A57-Y73 HydrophobicContact CB-CE2 3.72Å; A57-Y73 HydrophobicContact CB-CG 4.41Å; A57-Y73 VanDerWaalsContact CB-CZ 3.43Å; P58-Y73 VanDerWaalsContact CD-CB 3.43Å; H61-Y73 HydrophobicContact CB-CD1 4.3Å; H61-Y73 AromaticContact CG-CD1 3.98Å; H61-Y73 AromaticContact ND1-CD1 3.46Å; H61-Y73 WeakPolarHBondContact ND1-CD1 3.21Å; R64-Y73 WeakPolarHBondContact CA-OH 3.3Å; R64-Y73 HydrophobicContact CB-CE1 4.39Å; R64-Y73 WeakPolarHBondContact CB-OH 3.5Å; R64-Y73 HydrophobicContact CG-CE1 4.13Å; V65-Y73 PolarHBondContact N-OH 3.08Å; V71-Y73 HydrophobicContact CB-CE2 4.48Å; V71-Y73 HydrophobicContact CG1-CE2 3.84Å; V71-Y73 HydrophobicContact CG2-CD2 4.3Å; V71-Y73 HydrophobicContact CG2-CE2 3.77Å; Y73-V84 HydrophobicContact CD1-CB 3.97Å; Y73-V84 HydrophobicContact CD1-CG2 3.87Å; Y73-V84 HydrophobicContact CE1-CB 3.93Å; Y73-V84 HydrophobicContact CE1-CG2 3.58Å; Y73-V84 HydrophobicContact CE2-CG2 4.49Å; Y73-V84 HydrophobicContact CG-CG2 4.48Å
74L96.8Very high96Very high58 Ų5872.1 Ų72.130%0.30436%0.364SS..EExtended strand (participates in β ladder)trans-120.3128.4-174-63.1178.1000111.3R26 H61 S83 V85R26-L74 VanDerWaalsContact NH1-CD1 3.31Å; H61-L74 PolarHBondContact CE1-O 3.12Å; L74-S83 PolarHBondContact N-O 2.73Å; L74-S83 PolarHBondContact O-N 2.83Å; L74-V85 HydrophobicContact CD1-CG2 3.8Å; L74-V85 HydrophobicContact CG-CG2 4.45Å
75D97.1Very high96Very high85 Ų8571.7 Ų71.746%0.45536%0.362SS..EExtended strand (participates in β ladder)trans-101.1107.6166.6-65.1-31.3000108.5H61 R77 H82H61-D75 IonicContact CD2-OD1 2.75Å; H61-D75 IonicContact CE1-OD1 3.93Å; H61-D75 IonicContact NE2-OD1 3.3Å; H61-D75 PolarHBondContact NE2-OD1 3.06Å; D75-R77 PolarHBondContact O-N 2.92Å; D75-H82 IonicContact OD1-CD2 2.93Å; D75-H82 PolarHBondContact OD1-CD2 2.82Å; D75-H82 IonicContact OD1-CG 3.72Å; D75-H82 IonicContact OD1-NE2 2.78Å
76D96Very high96Very high63 Ų6371.1 Ų71.134%0.33736%0.359SS..  trans-66.6123.6-179.6-176.8-87.7000110.5N78 T79 F80 R81D76-N78 VanDerWaalsContact C-N 3.26Å; D76-N78 PolarHBondContact O-N 3.11Å; D76-N78 PolarHBondContact OD1-N 2.99Å; D76-T79 WeakPolarHBondContact CB-OG1 3.49Å; D76-T79 WeakPolarHBondContact OD1-CB 3.47Å; D76-T79 PolarHBondContact OD1-N 3.08Å; D76-T79 PolarHBondContact OD1-OG1 3.28Å; D76-F80 WeakPolarHBondContact O-CA 3.18Å; D76-F80 PolarHBondContact O-N 2.92Å; D76-R81 PolarHBondContact N-O 2.79Å
77R95Very high96.2Very high227 Ų22768.7 Ų68.786%0.85735%0.35SS*.THydrogen-bonded Turntrans-70.1-20.2-172.7-66.8-174.6176.8-174.5-0.2114.2D75D75-R77 PolarHBondContact O-N 2.92Å
78N95.7Very high96.5Very high141 Ų14165.9 Ų65.975%0.75431%0.313SS*.THydrogen-bonded Turntrans-97.6-42.8-175-62.3-36.7000111.2D76D76-N78 VanDerWaalsContact C-N 3.26Å; D76-N78 PolarHBondContact O-N 3.11Å; D76-N78 PolarHBondContact OD1-N 2.99Å
79T95.3Very high96.6Very high68 Ų6868.5 Ų68.542%0.41732%0.324SS..THydrogen-bonded Turntrans-101.1-12.5-174.766.60000113D76 R81D76-T79 WeakPolarHBondContact CB-OG1 3.49Å; D76-T79 WeakPolarHBondContact OD1-CB 3.47Å; D76-T79 PolarHBondContact OD1-N 3.08Å; D76-T79 PolarHBondContact OD1-OG1 3.28Å; T79-R81 PolarHBondContact O-N 3.21Å; T79-R81 VanDerWaalsContact O-N 3.08Å; T79-R81 PolarHBondContact OG1-N 3.31Å
80F96.4Very high96.6Very high137 Ų13764.7 Ų64.760%0.60131%0.309SS*.  trans57.815.6-173.9-51.3-74.7000113.9V40 D76V40-F80 VanDerWaalsContact CG1-O 3.29Å; V40-F80 WeakPolarHBondContact CG1-O 3.36Å; V40-F80 HydrophobicContact CG2-CB 4.06Å; V40-F80 WeakPolarHBondContact CG2-O 3.39Å; D76-F80 WeakPolarHBondContact O-CA 3.18Å; D76-F80 PolarHBondContact O-N 2.92Å
81R97.6Very high96.5Very high43 Ų4361 Ų6116%0.16230%0.301CS..  trans-77.4138.4179-67.1-171.1-174.1-75.6-1.9110.2M28 M37 E39 V40 D76 T79M28-R81 HydrophobicContact CE-CB 4.22Å; M28-R81 HydrophobicContact SD-CB 3.98Å; M28-R81 VanDerWaalsContact SD-CD 3.56Å; M28-R81 HydrophobicContact SD-CG 4.41Å; M37-R81 PolarHBondContact O-NH2 3.28Å; E39-R81 PolarHBondContact O-NH1 3.41Å; E39-R81 VanDerWaalsContact O-NH1 3.09Å; V40-R81 HydrophobicContact CG2-CG 4.33Å; D76-R81 PolarHBondContact N-O 2.79Å; T79-R81 PolarHBondContact O-N 3.21Å; T79-R81 VanDerWaalsContact O-N 3.08Å; T79-R81 PolarHBondContact OG1-N 3.31Å
82H98.2Very high96.2Very high27 Ų2768.3 Ų68.313%0.12533%0.334CS..EExtended strand (participates in β ladder)trans-88.2135.7175.4-52.3156.9000109.1Q60 H61 D75Q60-H82 PolarHBondContact O-ND1 3.5Å; H61-H82 AromaticContact CD2-CG 3.95Å; H61-H82 AromaticContact NE2-CG 3.9Å; D75-H82 IonicContact OD1-CD2 2.93Å; D75-H82 PolarHBondContact OD1-CD2 2.82Å; D75-H82 IonicContact OD1-CG 3.72Å; D75-H82 IonicContact OD1-NE2 2.78Å
83S98.3Very high95.9Very high6 Ų671.4 Ų71.44%0.04236%0.359CS..EExtended strand (participates in β ladder)trans-142.2155.5171.660.30000111R26 A27 H61 L74R26-S83 PolarHBondContact NH1-OG 2.89Å; A27-S83 VanDerWaalsContact O-CA 3.31Å; A27-S83 WeakPolarHBondContact O-CA 3.46Å; A27-S83 WeakPolarHBondContact O-CB 3.32Å; H61-S83 PolarHBondContact CE1-O 2.7Å; L74-S83 PolarHBondContact N-O 2.73Å; L74-S83 PolarHBondContact O-N 2.83Å
84V98.2Very high95.7Very high1 Ų174.1 Ų74.11%0.00640%0.397CS..EExtended strand (participates in β ladder)trans-118136.6173.661.60000108.5R26 A27 I63 V65 V71 Y73 Y102R26-V84 CarbonylContact C-O 3.53Å; R26-V84 WeakPolarHBondContact CA-O 3.24Å; A27-V84 HydrophobicContact CB-CG1 3.87Å; A27-V84 PolarHBondContact N-O 2.86Å; A27-V84 PolarHBondContact O-N 2.85Å; I63-V84 HydrophobicContact CB-CG1 4.22Å; I63-V84 HydrophobicContact CG2-CG1 3.82Å; V65-V84 HydrophobicContact CB-CG2 4.3Å; V65-V84 HydrophobicContact CG2-CB 4.49Å; V65-V84 HydrophobicContact CG2-CG1 4.01Å; V65-V84 HydrophobicContact CG2-CG2 3.62Å; V71-V84 HydrophobicContact CG2-CG2 3.22Å; Y73-V84 HydrophobicContact CD1-CB 3.97Å; Y73-V84 HydrophobicContact CD1-CG2 3.87Å; Y73-V84 HydrophobicContact CE1-CB 3.93Å; Y73-V84 HydrophobicContact CE1-CG2 3.58Å; Y73-V84 HydrophobicContact CE2-CG2 4.49Å; Y73-V84 HydrophobicContact CG-CG2 4.48Å; V84-Y102 HydrophobicContact CG1-CD1 4.48Å; V84-Y102 HydrophobicContact CG1-CE1 4.12Å
85V97.9Very high95.4Very high0 Ų073.8 Ų73.80%040%0.399CS..EExtended strand (participates in β ladder)trans-130.6136-174.5-168.30000110.2R24 V25 R26 V71 E72 L74R24-V85 HydrophobicContact CB-CG1 3.69Å; R24-V85 HydrophobicContact CG-CG1 4.42Å; R24-V85 VanDerWaalsContact CZ-CG1 3.49Å; R24-V85 VanDerWaalsContact NH2-CG1 3.26Å; V25-V85 CarbonylContact O-C 3.56Å; V25-V85 VanDerWaalsContact O-CA 3.3Å; V25-V85 WeakPolarHBondContact O-CA 3.34Å; R26-V85 HydrophobicContact CB-CG1 4.41Å; R26-V85 HydrophobicContact CB-CG2 3.88Å; R26-V85 HydrophobicContact CG-CG2 3.91Å; V71-V85 WeakPolarHBondContact CA-O 3.37Å; E72-V85 PolarHBondContact N-O 3.19Å; E72-V85 PolarHBondContact O-N 2.75Å; L74-V85 HydrophobicContact CD1-CG2 3.8Å; L74-V85 HydrophobicContact CG-CG2 4.45Å
86V97.8Very high95.1Very high2 Ų275.8 Ų75.81%0.01241%0.41CS..EExtended strand (participates in β ladder)trans-127152.3171.5-67.90000110.5R24 V25 V65 N68 V71 Y88 I100R24-V86 CarbonylContact C-O 3.53Å; R24-V86 WeakPolarHBondContact CA-O 2.9Å; V25-V86 HydrophobicContact CB-CG2 4.12Å; V25-V86 PolarHBondContact N-O 3Å; V25-V86 PolarHBondContact O-N 3.31Å; V65-V86 HydrophobicContact CB-CG1 4.31Å; V65-V86 HydrophobicContact CG1-CG1 3.96Å; V65-V86 HydrophobicContact CG2-CG1 4.15Å; N68-V86 HydrophobicContact CB-CG1 4.24Å; V71-V86 HydrophobicContact CB-CG1 4.01Å; V71-V86 HydrophobicContact CG2-CG1 4Å; V86-Y88 PolarHBondContact O-N 2.86Å; V86-I100 HydrophobicContact CG2-CD1 3.55Å; V86-I100 HydrophobicContact CG2-CG1 4.29Å
87P97.5Very high94.9Very high37 Ų3773.2 Ų73.224%0.2440%0.397CS..EExtended strand (participates in β ladder)trans-57.2136.9166.8-22.633.8000110.4R70R70-P87 HydrophobicContact CB-CG 3.77Å; R70-P87 WeakPolarHBondContact O-CD 3.33Å
88Y96.5Very high94.8Very high26 Ų2663.4 Ų63.410%0.10236%0.362CS..  trans-70.7130.3167.6171.4-94.6000108.8V15 P19 T23 V25 V86 P90 L125V15-Y88 HydrophobicContact CG1-CE2 4.44Å; V15-Y88 WeakPolarHBondContact CG2-OH 3.35Å; P19-Y88 HydrophobicContact CB-CD1 4.26Å; P19-Y88 HydrophobicContact CB-CE1 4.27Å; P19-Y88 VanDerWaalsContact CD-CE1 3.48Å; P19-Y88 HydrophobicContact CG-CD1 3.98Å; P19-Y88 HydrophobicContact CG-CE1 3.65Å; P19-Y88 HydrophobicContact CG-CE2 4.23Å; P19-Y88 HydrophobicContact CG-CG 4.42Å; T23-Y88 HydrophobicContact CG2-CG 4.19Å; T23-Y88 WeakPolarHBondContact O-CB 3.44Å; T23-Y88 PolarHBondContact O-N 2.66Å; V25-Y88 HydrophobicContact CG2-CD2 4.1Å; V86-Y88 PolarHBondContact O-N 2.86Å; Y88-P90 HydrophobicContact CE1-CG 4.37Å; Y88-L125 HydrophobicContact CD2-CD1 3.94Å; Y88-L125 HydrophobicContact CG-CD1 4.24Å
89E94.4Very high94.7Very high92 Ų9259 Ų5943%0.4334%0.34SS..  trans-115.6136.9170.5-61.9-160.6121.600109.3R70 T98R70-E89 IonicContact CZ-OE1 3.49Å; R70-E89 IonicContact NH1-OE1 3.34Å; R70-E89 PolarHBondContact NH1-OE1 2.75Å; R70-E89 IonicContact NH2-OE1 3.56Å; R70-E89 PolarHBondContact NH2-OE1 2.89Å; R70-E89 IonicContact NH2-OE2 3.8Å; R70-E89 PolarHBondContact NH2-OE2 2.93Å; R70-E89 VanDerWaalsContact NH2-OE2 3.15Å; E89-T98 WeakPolarHBondContact O-CB 3.18Å; E89-T98 VanDerWaalsContact O-CG2 3.24Å; E89-T98 WeakPolarHBondContact O-CG2 3.36Å; E89-T98 PolarHBondContact O-OG1 3.17Å
90P92.6Very high94.7Very high84 Ų8456.3 Ų56.355%0.54532%0.324SS..PPolyproline II helixtrans-56.4154.6170.8-23.433.8000111.6Y88Y88-P90 HydrophobicContact CE1-CG 4.37Å
91P93.2Very high94.7Very high43 Ų4353.4 Ų53.428%0.27931%0.311SS..PPolyproline II helixtrans-54.3144.5176.9-25.634.7000112.4S95P91-S95 WeakPolarHBondContact CB-O 3.38Å
92E91.2Very high94.7Very high169 Ų16951.4 Ų51.479%0.7930%0.304SS*.PPolyproline II helixtrans-60.5154.8171.2-65.6-177.3-173.100110.9G94 S95E92-G94 PolarHBondContact O-N 2.82Å; E92-G94 VanDerWaalsContact O-N 3.08Å; E92-S95 WeakPolarHBondContact O-CB 3.42Å; E92-S95 PolarHBondContact O-N 2.81Å
93V91.7Very high94.7Very high159 Ų15951.1 Ų51.196%0.96430%0.303SS*.THydrogen-bonded Turntrans-57.1118.8179.4-179.10000109.7
94G91.9Very high94.7Very high88 Ų8850.8 Ų50.891%0.90730%0.301SS*.THydrogen-bonded Turntrans95.80.2-17700000115.1E92E92-G94 PolarHBondContact O-N 2.82Å; E92-G94 VanDerWaalsContact O-N 3.08Å
95S91.7Very high94.6Very high51 Ų5151.3 Ų51.336%0.35730%0.304SS..  trans-108143.6170.5-174.70000111.2P91 E92 C97P91-S95 WeakPolarHBondContact CB-O 3.38Å; E92-S95 WeakPolarHBondContact O-CB 3.42Å; E92-S95 PolarHBondContact O-N 2.81Å; S95-C97 PolarHBondContact OG-N 2.94Å; S95-C97 PolarHBondContact OG-O 2.99Å
96D90.1Very high94.6Very high127 Ų12751.3 Ų51.368%0.67930%0.304SS*.SBendtrans-88.9-7.4173.2-61.1-38.7000112.6W14W14-D96 HydrophobicContact CH2-CB 3.97Å; W14-D96 HydrophobicContact CZ3-CB 3.82Å
97C92.1Very high94.6Very high10 Ų1053 Ų537%0.06831%0.313CS..SBendtrans-144.6158.1-173.668.40000113.2Q12 L13 W14 S95Q12-C97 HydrophobicContact CB-CB 4.48Å; L13-C97 VanDerWaalsContact O-CB 3.32Å; L13-C97 WeakPolarHBondContact O-CB 3.23Å; W14-C97 HydrophobicContact CD2-CB 3.96Å; W14-C97 HydrophobicContact CG-CB 4.02Å; W14-C97 HydrophobicContact CZ2-CB 4.28Å; S95-C97 PolarHBondContact OG-N 2.94Å; S95-C97 PolarHBondContact OG-O 2.99Å
98T92.6Very high94.6Very high20 Ų2052 Ų5212%0.12331%0.306CS..EExtended strand (participates in β ladder)trans-97.6135.7173.7-550000108.8Q12 L13 E89Q12-T98 CarbonylContact C-O 3.56Å; Q12-T98 WeakPolarHBondContact CA-O 3.45Å; L13-T98 WeakPolarHBondContact CB-O 3.35Å; L13-T98 PolarHBondContact N-O 3.22Å; L13-T98 PolarHBondContact O-N 3.18Å; E89-T98 WeakPolarHBondContact O-CB 3.18Å; E89-T98 VanDerWaalsContact O-CG2 3.24Å; E89-T98 WeakPolarHBondContact O-CG2 3.36Å; E89-T98 PolarHBondContact O-OG1 3.17Å
99T94Very high94.7Very high49 Ų4953.8 Ų53.830%0.30132%0.323SS..EExtended strand (participates in β ladder)trans-110.2131.4179.4-59.30000110.8P10 V11 Y195P10-T99 HydrophobicContact CB-CG2 3.82Å; V11-T99 WeakPolarHBondContact O-CA 3.28Å; T99-Y195 HydrophobicContact CG2-CD1 4.5Å; T99-Y195 HydrophobicContact CG2-CE1 4.44Å
100I95.7Very high94.9Very high12 Ų1250.3 Ų50.36%0.06231%0.308CS..EExtended strand (participates in β ladder)trans-110.7131.3169.6-58.6174.1000109.1V11 L13 V25 V65 V86 Y102V11-I100 PolarHBondContact N-O 2.79Å; V11-I100 PolarHBondContact O-N 3.24Å; L13-I100 HydrophobicContact CD1-CD1 3.68Å; L13-I100 HydrophobicContact CD1-CG1 4.14Å; V25-I100 HydrophobicContact CB-CD1 3.74Å; V25-I100 HydrophobicContact CG1-CD1 3.59Å; V25-I100 HydrophobicContact CG2-CD1 4.07Å; V65-I100 HydrophobicContact CG1-CG2 3.94Å; V65-I100 HydrophobicContact CG2-CG2 4.11Å; V86-I100 HydrophobicContact CG2-CD1 3.55Å; V86-I100 HydrophobicContact CG2-CG1 4.29Å; I100-Y102 HydrophobicContact CB-CD2 4.45Å; I100-Y102 HydrophobicContact CB-CE2 3.82Å; I100-Y102 HydrophobicContact CG2-CD1 4.21Å; I100-Y102 HydrophobicContact CG2-CD2 4.1Å; I100-Y102 HydrophobicContact CG2-CE1 3.75Å; I100-Y102 HydrophobicContact CG2-CE2 3.63Å; I100-Y102 HydrophobicContact CG2-CG 4.38Å; I100-Y102 VanDerWaalsContact CG2-CZ 3.43Å
101H96.3Very high95.1Very high75 Ų7554.1 Ų54.135%0.34732%0.321SS..EExtended strand (participates in β ladder)trans-92.7105.9177.6-64.9128.3000110.4T8 V65 E66T8-H101 HydrophobicContact CG2-CB 3.82Å; V65-H101 WeakPolarHBondContact CA-O 3.46Å; E66-H101 HydrophobicContact CB-CB 3.97Å; E66-H101 PolarHBondContact N-O 2.84Å
102Y97.7Very high95.2Very high1 Ų154.6 Ų54.60%0.00433%0.333CS..EExtended strand (participates in β ladder)trans-95.7152.6176.6-66-72.5000112.1C9 V11 A27 I63 R64 V65 V84 I100 I123C9-Y102 WeakPolarHBondContact CA-O 3.36Å; C9-Y102 VanDerWaalsContact CB-O 3.3Å; C9-Y102 WeakPolarHBondContact CB-O 3.38Å; C9-Y102 PolarHBondContact N-O 2.87Å; C9-Y102 PolarHBondContact O-N 2.99Å; V11-Y102 HydrophobicContact CB-CD2 3.9Å; V11-Y102 HydrophobicContact CB-CE2 3.87Å; V11-Y102 HydrophobicContact CG1-CE2 4.35Å; V11-Y102 HydrophobicContact CG2-CD2 3.63Å; V11-Y102 HydrophobicContact CG2-CE2 4.02Å; A27-Y102 HydrophobicContact CB-CD1 4.28Å; A27-Y102 HydrophobicContact CB-CE1 3.48Å; A27-Y102 VanDerWaalsContact CB-CE1 3.48Å; I63-Y102 HydrophobicContact CG2-CD1 3.54Å; I63-Y102 HydrophobicContact CG2-CE1 4.21Å; I63-Y102 HydrophobicContact CG2-CG 4.19Å; R64-Y102 CarbonylContact O-C 3.58Å; R64-Y102 VanDerWaalsContact O-CA 3.23Å; R64-Y102 WeakPolarHBondContact O-CA 3.46Å; V65-Y102 HydrophobicContact CG2-CD1 3.68Å; V65-Y102 HydrophobicContact CG2-CE1 3.53Å; V84-Y102 HydrophobicContact CG1-CD1 4.48Å; V84-Y102 HydrophobicContact CG1-CE1 4.12Å; I100-Y102 HydrophobicContact CB-CD2 4.45Å; I100-Y102 HydrophobicContact CB-CE2 3.82Å; I100-Y102 HydrophobicContact CG2-CD1 4.21Å; I100-Y102 HydrophobicContact CG2-CD2 4.1Å; I100-Y102 HydrophobicContact CG2-CE1 3.75Å; I100-Y102 HydrophobicContact CG2-CE2 3.63Å; I100-Y102 HydrophobicContact CG2-CG 4.38Å; I100-Y102 VanDerWaalsContact CG2-CZ 3.43Å; Y102-I123 HydrophobicContact CE2-CD1 4.03Å
103N97.2Very high95.5Very high21 Ų2146.6 Ų46.611%0.11230%0.296CS..EExtended strand (participates in β ladder)trans-123.7139.5165.5-46113.9000110K7 T8 I63 R64 E66 M105K7-N103 PolarHBondContact O-ND2 2.94Å; T8-N103 WeakPolarHBondContact CA-ND2 3.46Å; T8-N103 PolarHBondContact N-ND2 2.87Å; I63-N103 WeakPolarHBondContact CA-O 3.43Å; R64-N103 HydrophobicContact CB-CB 4.43Å; R64-N103 PolarHBondContact N-O 3.47Å; R64-N103 PolarHBondContact O-N 3.5Å; E66-N103 PolarHBondContact OE2-ND2 2.9Å; N103-M105 HydrophobicContact CB-SD 3.8Å
104Y97.9Very high95.8Very high0 Ų039 Ų390%025%0.25CS..EExtended strand (participates in β ladder)trans-104.3119.4173.9-66.1-93.6000110M1 A6 C9 L62 I63 C106 T121 V140 V142M1-Y104 HydrophobicContact SD-CE2 3.93Å; A6-Y104 PolarHBondContact N-O 3.47Å; C9-Y104 HydrophobicContact CB-CE2 4.19Å; L62-Y104 HydrophobicContact CG-CD1 4.36Å; L62-Y104 WeakPolarHBondContact O-CA 3.33Å; I63-Y104 HydrophobicContact CD1-CE1 4.13Å; I63-Y104 HydrophobicContact CG1-CD1 4.16Å; I63-Y104 HydrophobicContact CG1-CE1 3.83Å; Y104-C106 PolarHBondContact O-N 3.22Å; Y104-T121 WeakPolarHBondContact CE1-OG1 3.49Å; Y104-T121 PolarHBondContact OH-OG1 2.75Å; Y104-V140 HydrophobicContact CD1-CG1 3.96Å; Y104-V140 HydrophobicContact CD2-CG1 4.22Å; Y104-V140 HydrophobicContact CE1-CB 4.19Å; Y104-V140 HydrophobicContact CE1-CG1 3.75Å; Y104-V140 HydrophobicContact CE1-CG2 4Å; Y104-V140 HydrophobicContact CE2-CG1 4.03Å; Y104-V140 HydrophobicContact CG-CG1 4.2Å; Y104-V140 WeakPolarHBondContact OH-CG2 3.33Å; Y104-V142 VanDerWaalsContact CB-CG2 3.49Å; Y104-V142 HydrophobicContact CD1-CG2 4.26Å; Y104-V142 HydrophobicContact CG-CG2 3.94Å
105M97.3Very high96Very high12 Ų1238.8 Ų38.86%0.05923%0.229CC..  trans-98.518.3-164.2-55.1-52.2-70.400113.8A6 R43 L62 R64 N103A6-M105 HydrophobicContact CB-CE 3.89Å; A6-M105 HydrophobicContact CB-SD 3.88Å; R43-M105 HydrophobicContact CG-CB 4.32Å; R43-M105 PolarHBondContact NE-O 3.36Å; R43-M105 PolarHBondContact NH2-O 3.4Å; L62-M105 PolarHBondContact O-N 3.5Å; R64-M105 HydrophobicContact CB-CG 4.39Å; R64-M105 HydrophobicContact CG-CG 3.67Å; R64-M105 HydrophobicContact CG-SD 4.35Å; N103-M105 HydrophobicContact CB-SD 3.8Å
106C97.5Very high96.3Very high0 Ų045.9 Ų45.90%025%0.248CC..SBendtrans-153.9140.8174.1-160.80000110.5L5 R43 H47 L62 Y104 C110 M114 V142L5-C106 VanDerWaalsContact CD1-N 3.26Å; R43-C106 HydrophobicContact CG-CB 4.26Å; H47-C106 PolarHBondContact ND1-SG 2.84Å; H47-C106 VanDerWaalsContact ND1-SG 3.39Å; L62-C106 HydrophobicContact CD1-CB 3.5Å; L62-C106 VanDerWaalsContact CD1-CB 3.5Å; Y104-C106 PolarHBondContact O-N 3.22Å; C106-C110 WeakPolarHBondContact SG-CB 3.2Å; C106-C110 PolarHBondContact SG-SG 3.18Å; C106-M114 HydrophobicContact CB-CE 4.19Å; C106-M114 WeakPolarHBondContact O-CE 3.4Å; C106-V142 VanDerWaalsContact O-CB 3.3Å; C106-V142 WeakPolarHBondContact O-CB 3.4Å; C106-V142 WeakPolarHBondContact O-CG1 3.45Å; C106-V142 WeakPolarHBondContact O-CG2 3.34Å
107N98Very high96.6Very high38 Ų3841.5 Ų41.520%0.20322%0.222CC..  trans-71.3147.3172.1-70.8-52.7000110.8S109 C110 M114N107-S109 PolarHBondContact O-N 3.38Å; N107-S109 VanDerWaalsContact O-N 3.13Å; N107-C110 WeakPolarHBondContact O-CB 3.38Å; N107-C110 PolarHBondContact O-N 3.35Å; N107-M114 VanDerWaalsContact C-CE 3.46Å; N107-M114 WeakPolarHBondContact O-CE 3.45Å
108S98.1Very high96.8Very high14 Ų1442.6 Ų42.610%0.09823%0.228CC..THydrogen-bonded Turntrans-59.1-26.6175.2-630000112N115 R116 V142S108-N115 PolarHBondContact O-N 2.86Å; S108-R116 VanDerWaalsContact O-CA 3.31Å; S108-R116 WeakPolarHBondContact O-CA 3.44Å; S108-R116 PolarHBondContact O-N 3.43Å; S108-V142 PolarHBondContact N-O 3.38Å; S108-V142 PolarHBondContact OG-N 2.92Å; S108-V142 PolarHBondContact OG-O 3.26Å
109S97.9Very high97.1Very high64 Ų6441.6 Ų41.645%0.44822%0.222SC..THydrogen-bonded Turntrans-82.1-6.3178.3570000115.2N107 M111N107-S109 PolarHBondContact O-N 3.38Å; N107-S109 VanDerWaalsContact O-N 3.13Å; S109-M111 PolarHBondContact O-N 3.26Å
110C97.8Very high97.3Very high19 Ų1941.1 Ų41.113%0.12822%0.218CC..  trans-63.2121.9-173.7-75.90000112.2C44 H47 C106 N107 G113 N115C44-C110 HydrophobicContact CB-CB 3.75Å; H47-C110 PolarHBondContact CE1-SG 2.81Å; C106-C110 WeakPolarHBondContact SG-CB 3.2Å; C106-C110 PolarHBondContact SG-SG 3.18Å; N107-C110 WeakPolarHBondContact O-CB 3.38Å; N107-C110 PolarHBondContact O-N 3.35Å; C110-G113 PolarHBondContact O-N 2.68Å; C110-N115 WeakPolarHBondContact O-CA 3.14Å; C110-N115 PolarHBondContact O-N 3.15Å
111M97.4Very high97.4Very high164 Ų16440.6 Ų40.681%0.80822%0.215SC*.THydrogen-bonded Turntrans-62.3137.3174.7-172.8173.669.900110.6C44 S109 G113C44-M111 WeakPolarHBondContact CB-O 3.38Å; S109-M111 PolarHBondContact O-N 3.26Å; M111-G113 PolarHBondContact O-N 3.26Å
112G95.6Very high97.5Very high53 Ų5338 Ų3855%0.54620%0.204SC..THydrogen-bonded Turntrans73.3-2.6-176.800000115.5
113G96.6Very high97.5Very high1 Ų138 Ų381%0.0120%0.204CC..THydrogen-bonded Turntrans-112.2-119.5170.300000110.6Y31 C110 M111 N115 R117Y31-G113 PolarHBondContact OH-O 2.93Å; C110-G113 PolarHBondContact O-N 2.68Å; M111-G113 PolarHBondContact O-N 3.26Å; G113-N115 VanDerWaalsContact C-N 3.28Å; G113-N115 PolarHBondContact O-N 3.29Å; G113-R117 PolarHBondContact O-NH2 2.82Å
114M97.7Very high97.5Very high0 Ų037.7 Ų37.70%020%0.203CC..THydrogen-bonded Turntrans-59.6-34.5174.5-74.3-172.5-83.400113.7Y31 V41 L62 C106 N107 R116 R117 I119 V142Y31-M114 HydrophobicContact CE1-CG 4.33Å; V41-M114 HydrophobicContact CG1-CG 4.4Å; L62-M114 HydrophobicContact CD1-CE 4.03Å; L62-M114 HydrophobicContact CD2-CE 4.23Å; L62-M114 HydrophobicContact CD2-SD 4.14Å; C106-M114 HydrophobicContact CB-CE 4.19Å; C106-M114 WeakPolarHBondContact O-CE 3.4Å; N107-M114 VanDerWaalsContact C-CE 3.46Å; N107-M114 WeakPolarHBondContact O-CE 3.45Å; M114-R116 PolarHBondContact O-N 3.33Å; M114-R117 WeakPolarHBondContact O-CB 3.48Å; M114-R117 WeakPolarHBondContact O-CG 3.25Å; M114-R117 PolarHBondContact O-N 3.19Å; M114-R117 PolarHBondContact O-NE 2.68Å; M114-I119 HydrophobicContact CG-CG2 4.16Å; M114-I119 HydrophobicContact SD-CD1 3.79Å; M114-I119 HydrophobicContact SD-CG1 4.09Å; M114-I119 HydrophobicContact SD-CG2 3.82Å; M114-V142 HydrophobicContact CE-CG2 4.24Å
115N97.4Very high97.4Very high84 Ų8437.8 Ų37.845%0.44920%0.203SC..THydrogen-bonded Turntrans47.651.6174.1-16533.5000114.4S108 C110 G113 R117S108-N115 PolarHBondContact O-N 2.86Å; C110-N115 WeakPolarHBondContact O-CA 3.14Å; C110-N115 PolarHBondContact O-N 3.15Å; G113-N115 VanDerWaalsContact C-N 3.28Å; G113-N115 PolarHBondContact O-N 3.29Å; N115-R117 PolarHBondContact O-N 2.85Å
116R96.8Very high97.5Very high200 Ų20038.2 Ų38.276%0.75521%0.205SC*.THydrogen-bonded Turntrans65.412.7-179.5-53.1175.6-179.4-89.20.4115.3S108 M114S108-R116 VanDerWaalsContact O-CA 3.31Å; S108-R116 WeakPolarHBondContact O-CA 3.44Å; S108-R116 PolarHBondContact O-N 3.43Å; M114-R116 PolarHBondContact O-N 3.33Å
117R97.4Very high97.4Very high35 Ų3539.6 Ų39.613%0.13221%0.212CC..  trans-86.7127.5174.8-59.4172.2-71.3174.80.3110Y31 H36 E39 G113 M114 N115Y31-R117 HydrophobicContact CD1-CB 3.66Å; Y31-R117 HydrophobicContact CE1-CB 3.71Å; Y31-R117 PolarHBondContact OH-NH2 3.4Å; H36-R117 VanDerWaalsContact CD2-CD 3.46Å; H36-R117 WeakPolarHBondContact CD2-CD 3.29Å; E39-R117 IonicContact OE1-CZ 3.86Å; E39-R117 VanDerWaalsContact OE1-CZ 3.3Å; E39-R117 IonicContact OE1-NH1 3.12Å; E39-R117 PolarHBondContact OE1-NH1 2.84Å; E39-R117 IonicContact OE1-NH2 2.81Å; E39-R117 PolarHBondContact OE1-NH2 2.75Å; E39-R117 IonicContact OE2-CZ 2.62Å; E39-R117 IonicContact OE2-NH1 3.88Å; E39-R117 PolarHBondContact OE2-NH1 3.32Å; E39-R117 IonicContact OE2-NH2 3.33Å; G113-R117 PolarHBondContact O-NH2 2.82Å; M114-R117 WeakPolarHBondContact O-CB 3.48Å; M114-R117 WeakPolarHBondContact O-CG 3.25Å; M114-R117 PolarHBondContact O-N 3.19Å; M114-R117 PolarHBondContact O-NE 2.68Å; N115-R117 PolarHBondContact O-N 2.85Å
118P96.9Very high97.2Very high32 Ų3242.1 Ų42.121%0.20823%0.233CC..  trans-69.1146.2178.626.7-32.2000111.2K32 Q33 E139K32-P118 HydrophobicContact CB-CB 4.26Å; K32-P118 HydrophobicContact CB-CG 4.2Å; K32-P118 HydrophobicContact CD-CB 4.34Å; K32-P118 HydrophobicContact CD-CG 4.45Å; K32-P118 PolarHBondContact N-O 3.35Å; Q33-P118 HydrophobicContact CG-CG 4.09Å; P118-E139 WeakPolarHBondContact CB-OE1 3.48Å
119I98.2Very high96.9Very high0 Ų046 Ų460%026%0.26CS..EExtended strand (participates in β ladder)trans-120.5154179.662.3164.7000111.2A29 I30 Y31 V41 L62 M114 E139 V140A29-I119 HydrophobicContact CB-CD1 4.34Å; I30-I119 CarbonylContact O-C 3.58Å; I30-I119 WeakPolarHBondContact O-CA 3.41Å; I30-I119 WeakPolarHBondContact O-CB 3.48Å; Y31-I119 HydrophobicContact CD1-CG2 3.69Å; Y31-I119 HydrophobicContact CE1-CG2 3.84Å; V41-I119 HydrophobicContact CG1-CG2 4.14Å; V41-I119 HydrophobicContact CG2-CG2 4.04Å; L62-I119 HydrophobicContact CD2-CD1 3.58Å; M114-I119 HydrophobicContact CG-CG2 4.16Å; M114-I119 HydrophobicContact SD-CD1 3.79Å; M114-I119 HydrophobicContact SD-CG1 4.09Å; M114-I119 HydrophobicContact SD-CG2 3.82Å; I119-E139 WeakPolarHBondContact O-CA 3.5Å; I119-V140 HydrophobicContact CD1-CB 4.14Å; I119-V140 HydrophobicContact CG1-CB 4.04Å; I119-V140 WeakPolarHBondContact CG1-O 3.45Å; I119-V140 PolarHBondContact O-N 3.4Å
120L98.1Very high96.5Very high39 Ų3945.3 Ų45.320%0.20426%0.263CS..EExtended strand (participates in β ladder)trans-105135.8163.2-60.4174.5000108.3A29 I30 K32 F138 E139A29-L120 WeakPolarHBondContact CA-O 3.39Å; I30-L120 HydrophobicContact CD1-CD1 4.37Å; I30-L120 HydrophobicContact CG1-CB 3.98Å; I30-L120 PolarHBondContact N-O 3.27Å; I30-L120 PolarHBondContact O-N 2.78Å; K32-L120 HydrophobicContact CB-CD2 4.45Å; K32-L120 HydrophobicContact CB-CG 4.05Å; K32-L120 HydrophobicContact CD-CD2 4.35Å; K32-L120 HydrophobicContact CG-CD2 4.29Å; K32-L120 HydrophobicContact CG-CG 4.26Å; L120-F138 WeakPolarHBondContact CA-O 3.3Å; L120-E139 HydrophobicContact CD2-CB 4.04Å
121T97.8Very high96.3Very high0 Ų047.7 Ų47.70%027%0.274CS..EExtended strand (participates in β ladder)trans-92.2119.7160.2-65.70000107.5A27 M28 I63 Y104 I123 S137 F138 V140A27-T121 HydrophobicContact CB-CG2 4.4Å; M28-T121 WeakPolarHBondContact O-CA 3.47Å; I63-T121 HydrophobicContact CD1-CG2 3.91Å; Y104-T121 WeakPolarHBondContact CE1-OG1 3.49Å; Y104-T121 PolarHBondContact OH-OG1 2.75Å; T121-I123 HydrophobicContact CG2-CD1 3.71Å; T121-I123 HydrophobicContact CG2-CG1 4.38Å; T121-S137 CarbonylContact O-C 3.53Å; T121-S137 WeakPolarHBondContact O-CA 3.44Å; T121-S137 WeakPolarHBondContact O-CB 3.07Å; T121-F138 HydrophobicContact CG2-CE1 3.78Å; T121-F138 HydrophobicContact CG2-CE2 4.41Å; T121-F138 HydrophobicContact CG2-CZ 3.65Å; T121-F138 PolarHBondContact N-O 3.36Å; T121-F138 PolarHBondContact O-N 3.31Å; T121-V140 WeakPolarHBondContact OG1-CG2 3.37Å
122I97.4Very high96.2Very high22 Ų2244.3 Ų44.311%0.11326%0.259CS..EExtended strand (participates in β ladder)trans-95.5127.6172.9-58.8174.9000107.3A27 M28 I30 T124 R135A27-I122 WeakPolarHBondContact CA-O 3.37Å; M28-I122 PolarHBondContact N-O 3.02Å; M28-I122 PolarHBondContact O-N 3.05Å; I30-I122 HydrophobicContact CD1-CD1 3.6Å; I30-I122 HydrophobicContact CD1-CG1 4.42Å; I30-I122 HydrophobicContact CG1-CD1 3.87Å; I30-I122 HydrophobicContact CG1-CG1 4.32Å; I30-I122 HydrophobicContact CG2-CD1 4.24Å; I122-T124 HydrophobicContact CG2-CG2 4.05Å; I122-R135 HydrophobicContact CG2-CG 3.77Å
123I97.8Very high96.2Very high0 Ų042.4 Ų42.40%024%0.236CC..EExtended strand (participates in β ladder)trans-107.6122.8170.8-53.7-58.7000108.1L13 V25 R26 A27 Y102 T121 R135 N136 F138 L198 M200L13-I123 HydrophobicContact CD2-CG2 3.97Å; V25-I123 HydrophobicContact CG1-CG2 3.64Å; R26-I123 CarbonylContact O-C 3.59Å; R26-I123 VanDerWaalsContact O-CA 3.3Å; R26-I123 WeakPolarHBondContact O-CA 3.47Å; A27-I123 HydrophobicContact CB-CD1 3.52Å; Y102-I123 HydrophobicContact CE2-CD1 4.03Å; T121-I123 HydrophobicContact CG2-CD1 3.71Å; T121-I123 HydrophobicContact CG2-CG1 4.38Å; I123-R135 WeakPolarHBondContact O-CA 3.43Å; I123-N136 PolarHBondContact N-O 3.36Å; I123-N136 PolarHBondContact O-N 2.89Å; I123-N136 VanDerWaalsContact O-O 3.13Å; I123-F138 HydrophobicContact CD1-CE1 4.26Å; I123-F138 HydrophobicContact CG1-CE1 3.85Å; I123-L198 HydrophobicContact CB-CD1 4.2Å; I123-L198 HydrophobicContact CG1-CD1 3.6Å; I123-M200 HydrophobicContact CG2-SD 4.03Å
124T97.4Very high96.1Very high15 Ų1542.7 Ų42.79%0.09224%0.239CC..EExtended strand (participates in β ladder)trans-115.5141.4174.6470000110.1V25 R26 I122 E126 L132 G134 R135V25-T124 WeakPolarHBondContact CA-O 3.48Å; R26-T124 WeakPolarHBondContact CB-OG1 3.43Å; R26-T124 PolarHBondContact N-O 2.65Å; R26-T124 PolarHBondContact O-N 3.49Å; I122-T124 HydrophobicContact CG2-CG2 4.05Å; T124-E126 WeakPolarHBondContact CB-OE1 3.38Å; T124-E126 PolarHBondContact OG1-OE1 3.17Å; T124-L132 HydrophobicContact CG2-CD1 3.49Å; T124-L132 VanDerWaalsContact CG2-CD1 3.49Å; T124-G134 WeakPolarHBondContact CA-O 3.38Å; T124-R135 HydrophobicContact CG2-CB 4.22Å; T124-R135 HydrophobicContact CG2-CG 3.8Å
125L97.4Very high96Very high1 Ų150.1 Ų50.11%0.00527%0.267CS..EExtended strand (participates in β ladder)trans-103.7121.2169-168.171.8000106.5V15 P19 T23 R24 V25 Y88 L133 G134 M200 L202V15-L125 HydrophobicContact CG1-CD2 4.32Å; P19-L125 HydrophobicContact CB-CD2 4.24Å; P19-L125 HydrophobicContact CG-CD2 3.76Å; T23-L125 HydrophobicContact CG2-CD1 3.32Å; T23-L125 HydrophobicContact CG2-CD2 4.27Å; T23-L125 HydrophobicContact CG2-CG 3.52Å; R24-L125 WeakPolarHBondContact O-CA 3.3Å; V25-L125 HydrophobicContact CG2-CD1 3.81Å; Y88-L125 HydrophobicContact CD2-CD1 3.94Å; Y88-L125 HydrophobicContact CG-CD1 4.24Å; L125-L133 HydrophobicContact CB-CB 4.39Å; L125-L133 HydrophobicContact CD2-CB 4.3Å; L125-L133 HydrophobicContact CG-CB 4.33Å; L125-L133 HydrophobicContact CG-CD1 4.45Å; L125-L133 WeakPolarHBondContact O-CB 3.38Å; L125-L133 PolarHBondContact O-N 3.34Å; L125-G134 PolarHBondContact N-O 3.39Å; L125-G134 PolarHBondContact O-N 3.48Å; L125-M200 HydrophobicContact CB-CE 3.52Å; L125-M200 HydrophobicContact CB-SD 4.1Å; L125-L202 HydrophobicContact CD2-CD2 3.63Å; L125-L202 HydrophobicContact CD2-CG 4.27Å
126E97.5Very high95.9Very high22 Ų2248.6 Ų48.610%0.10326%0.259CS..EExtended strand (participates in β ladder)trans-126.5139-169.6-68.3166.6-157.400110T23 R24 R26 T124 N131T23-E126 CarbonylContact C-O 3.47Å; T23-E126 VanDerWaalsContact CA-O 3.25Å; T23-E126 WeakPolarHBondContact CA-O 3.46Å; T23-E126 WeakPolarHBondContact CG2-O 3.4Å; R24-E126 PolarHBondContact N-O 2.88Å; R24-E126 PolarHBondContact O-N 2.95Å; R26-E126 VanDerWaalsContact CD-OE1 3.29Å; R26-E126 WeakPolarHBondContact CD-OE1 3.38Å; R26-E126 IonicContact CZ-OE1 3.99Å; R26-E126 IonicContact CZ-OE2 3.26Å; R26-E126 VanDerWaalsContact NE-CD 3.31Å; R26-E126 IonicContact NE-OE1 3.26Å; R26-E126 PolarHBondContact NE-OE1 3.05Å; R26-E126 IonicContact NE-OE2 2.68Å; R26-E126 PolarHBondContact NE-OE2 3.11Å; R26-E126 IonicContact NH2-OE2 3.18Å; R26-E126 PolarHBondContact NH2-OE2 3.26Å; T124-E126 WeakPolarHBondContact CB-OE1 3.38Å; T124-E126 PolarHBondContact OG1-OE1 3.17Å; E126-N131 CarbonylContact C-O 3.48Å; E126-N131 VanDerWaalsContact CA-O 3.23Å; E126-N131 WeakPolarHBondContact CA-O 3.19Å
127D95.6Very high95.9Very high28 Ų2841.4 Ų41.415%0.1524%0.239CC..  trans-73.6178.1171.474.511.7000111.9S129 G130 N131 L133D127-S129 PolarHBondContact O-N 3.01Å; D127-S129 VanDerWaalsContact OD1-CA 3.28Å; D127-S129 WeakPolarHBondContact OD1-CA 3.43Å; D127-S129 WeakPolarHBondContact OD1-CB 3.33Å; D127-S129 PolarHBondContact OD1-N 2.68Å; D127-G130 PolarHBondContact O-N 3.24Å; D127-G130 PolarHBondContact OD1-N 3.15Å; D127-N131 PolarHBondContact N-O 3.01Å; D127-N131 PolarHBondContact OD1-N 2.62Å; D127-N131 PolarHBondContact OD1-ND2 2.92Å; D127-N131 WeakPolarHBondContact OD2-CB 3.36Å; D127-N131 PolarHBondContact OD2-ND2 2.98Å; D127-L133 HydrophobicContact CB-CD1 4.15Å; D127-L133 HydrophobicContact CB-CD2 4.28Å; D127-L133 HydrophobicContact CB-CG 4.29Å
128S93.9Very high95.8Very high92 Ų9240.7 Ų40.764%0.64324%0.237SC*.THydrogen-bonded Turntrans-65.3-17.5179.157.60000114.2
129S93.5Very high95.8Very high96 Ų9642.4 Ų42.467%0.67124%0.243SC*.THydrogen-bonded Turntrans-91.4-4.4176-56.70000112.4D127D127-S129 PolarHBondContact O-N 3.01Å; D127-S129 VanDerWaalsContact OD1-CA 3.28Å; D127-S129 WeakPolarHBondContact OD1-CA 3.43Å; D127-S129 WeakPolarHBondContact OD1-CB 3.33Å; D127-S129 PolarHBondContact OD1-N 2.68Å
130G88.5Confident95.7Very high48 Ų4842.5 Ų42.550%0.49524%0.243SC..  trans85.410.9-176.800000114.3D127D127-G130 PolarHBondContact O-N 3.24Å; D127-G130 PolarHBondContact OD1-N 3.15Å
131N93.7Very high95.7Very high69 Ų6945.4 Ų45.437%0.36925%0.251SS..  trans-75141.8175.5-55.6-58.6000110.7E126 D127 L133E126-N131 CarbonylContact C-O 3.48Å; E126-N131 VanDerWaalsContact CA-O 3.23Å; E126-N131 WeakPolarHBondContact CA-O 3.19Å; D127-N131 PolarHBondContact N-O 3.01Å; D127-N131 PolarHBondContact OD1-N 2.62Å; D127-N131 PolarHBondContact OD1-ND2 2.92Å; D127-N131 WeakPolarHBondContact OD2-CB 3.36Å; D127-N131 PolarHBondContact OD2-ND2 2.98Å; N131-L133 PolarHBondContact O-N 2.97Å
132L96.1Very high95.7Very high93 Ų9345.5 Ų45.549%0.48725%0.252SS..EExtended strand (participates in β ladder)trans-76.6119.3-179.9-171.969.9000111.1T124 G134 R135T124-L132 HydrophobicContact CG2-CD1 3.49Å; T124-L132 VanDerWaalsContact CG2-CD1 3.49Å; L132-G134 VanDerWaalsContact CD1-O 3.3Å; L132-G134 WeakPolarHBondContact CD1-O 3.38Å; L132-R135 HydrophobicContact CD1-CB 4.37Å; L132-R135 HydrophobicContact CD2-CB 4.33Å
133L95.6Very high95.7Very high14 Ų1445 Ų457%0.07325%0.25CC..EExtended strand (participates in β ladder)trans-95.4-30.3174.9-57.4178.8000112.4P19 P20 T23 L125 D127 N131 L202 D203P19-L133 HydrophobicContact CB-CD1 4.48Å; P20-L133 HydrophobicContact CG-CD1 4.01Å; T23-L133 HydrophobicContact CG2-CD1 3.98Å; L125-L133 HydrophobicContact CB-CB 4.39Å; L125-L133 HydrophobicContact CD2-CB 4.3Å; L125-L133 HydrophobicContact CG-CB 4.33Å; L125-L133 HydrophobicContact CG-CD1 4.45Å; L125-L133 WeakPolarHBondContact O-CB 3.38Å; L125-L133 PolarHBondContact O-N 3.34Å; D127-L133 HydrophobicContact CB-CD1 4.15Å; D127-L133 HydrophobicContact CB-CD2 4.28Å; D127-L133 HydrophobicContact CB-CG 4.29Å; N131-L133 PolarHBondContact O-N 2.97Å; L133-L202 HydrophobicContact CB-CD2 3.69Å; L133-D203 PolarHBondContact O-N 3.47Å
134G93.5Very high95.6Very high7 Ų748.5 Ų48.57%0.07228%0.279CS..EExtended strand (participates in β ladder)trans-167.5158.1178.600000111.8T124 L125 L132 M200T124-G134 WeakPolarHBondContact CA-O 3.38Å; L125-G134 PolarHBondContact N-O 3.39Å; L125-G134 PolarHBondContact O-N 3.48Å; L132-G134 VanDerWaalsContact CD1-O 3.3Å; L132-G134 WeakPolarHBondContact CD1-O 3.38Å; G134-M200 WeakPolarHBondContact O-CE 3.35Å
135R95.7Very high95.6Very high155 Ų15550.5 Ų50.559%0.58529%0.293SS*.EExtended strand (participates in β ladder)trans-146.6136.8178.4-173172.781.6115.41.8111.5I122 I123 T124 L132I122-R135 HydrophobicContact CG2-CG 3.77Å; I123-R135 WeakPolarHBondContact O-CA 3.43Å; T124-R135 HydrophobicContact CG2-CB 4.22Å; T124-R135 HydrophobicContact CG2-CG 3.8Å; L132-R135 HydrophobicContact CD1-CB 4.37Å; L132-R135 HydrophobicContact CD2-CB 4.33Å
136N95.5Very high95.4Very high53 Ų5351.8 Ų51.828%0.28330%0.301SS..EExtended strand (participates in β ladder)trans-138.6167.5165.8-152.7-27.4000109.9I123 L198 Q199I123-N136 PolarHBondContact N-O 3.36Å; I123-N136 PolarHBondContact O-N 2.89Å; I123-N136 VanDerWaalsContact O-O 3.13Å; N136-L198 HydrophobicContact CB-CD2 4.43Å; N136-Q199 PolarHBondContact ND2-O 3.05Å
137S95.6Very high95.2Very high49 Ų4952.2 Ų52.234%0.34331%0.312SS..EExtended strand (participates in β ladder)trans-151.8152.6177.565.20000112T121T121-S137 CarbonylContact O-C 3.53Å; T121-S137 WeakPolarHBondContact O-CA 3.44Å; T121-S137 WeakPolarHBondContact O-CB 3.07Å
138F96.1Very high95.2Very high20 Ų2057.8 Ų57.89%0.08833%0.331CS..EExtended strand (participates in β ladder)trans-142.6147.6177.157.4-81.8000110.6M1 V11 L120 T121 I123 V140 L198M1-F138 HydrophobicContact CB-CD2 3.88Å; M1-F138 HydrophobicContact CB-CE2 4.1Å; M1-F138 HydrophobicContact CE-CD2 4.16Å; M1-F138 HydrophobicContact CE-CE2 3.47Å; M1-F138 VanDerWaalsContact CE-CE2 3.47Å; M1-F138 HydrophobicContact CE-CZ 4.01Å; M1-F138 HydrophobicContact SD-CD2 4.43Å; M1-F138 HydrophobicContact SD-CE2 3.7Å; V11-F138 HydrophobicContact CG2-CE1 4.4Å; V11-F138 HydrophobicContact CG2-CZ 3.94Å; L120-F138 WeakPolarHBondContact CA-O 3.3Å; T121-F138 HydrophobicContact CG2-CE1 3.78Å; T121-F138 HydrophobicContact CG2-CE2 4.41Å; T121-F138 HydrophobicContact CG2-CZ 3.65Å; T121-F138 PolarHBondContact N-O 3.36Å; T121-F138 PolarHBondContact O-N 3.31Å; I123-F138 HydrophobicContact CD1-CE1 4.26Å; I123-F138 HydrophobicContact CG1-CE1 3.85Å; F138-V140 HydrophobicContact CD2-CG2 3.6Å; F138-V140 HydrophobicContact CE2-CG2 3.41Å; F138-V140 VanDerWaalsContact CE2-CG2 3.41Å; F138-V140 HydrophobicContact CZ-CG2 4.43Å; F138-L198 HydrophobicContact CB-CD2 4.36Å; F138-L198 HydrophobicContact CD1-CD1 3.57Å; F138-L198 HydrophobicContact CD1-CD2 3.75Å; F138-L198 HydrophobicContact CD1-CG 4.15Å; F138-L198 HydrophobicContact CE1-CD1 3.54Å; F138-L198 HydrophobicContact CE1-CG 4.46Å; F138-L198 HydrophobicContact CG-CD2 4.4Å
139E96.8Very high95.2Very high68 Ų6854.4 Ų54.432%0.31831%0.305SS..EExtended strand (participates in β ladder)trans-73.1139.9175.3-179.4165.5-157.500111M1 K32 P118 I119 L120M1-E139 PolarHBondContact N-O 3.23Å; K32-E139 HydrophobicContact CD-CG 4.44Å; K32-E139 WeakPolarHBondContact CD-OE1 3.33Å; K32-E139 IonicContact NZ-OE1 3.81Å; K32-E139 PolarHBondContact NZ-OE1 2.87Å; K32-E139 VanDerWaalsContact NZ-OE1 3.15Å; K32-E139 IonicContact NZ-OE2 2.7Å; K32-E139 PolarHBondContact NZ-OE2 3.01Å; P118-E139 WeakPolarHBondContact CB-OE1 3.48Å; I119-E139 WeakPolarHBondContact O-CA 3.5Å; L120-E139 HydrophobicContact CD2-CB 4.04Å
140V97.4Very high95.3Very high1 Ų153 Ų531%0.00629%0.285CS..EExtended strand (participates in β ladder)trans-124.9132.1179.3-1750000110.9M1 Y104 I119 T121 F138 V142M1-V140 HydrophobicContact CB-CG2 4.31Å; M1-V140 CarbonylContact O-C 3.57Å; M1-V140 WeakPolarHBondContact O-CA 3.48Å; M1-V140 HydrophobicContact SD-CG2 4.49Å; Y104-V140 HydrophobicContact CD1-CG1 3.96Å; Y104-V140 HydrophobicContact CD2-CG1 4.22Å; Y104-V140 HydrophobicContact CE1-CB 4.19Å; Y104-V140 HydrophobicContact CE1-CG1 3.75Å; Y104-V140 HydrophobicContact CE1-CG2 4Å; Y104-V140 HydrophobicContact CE2-CG1 4.03Å; Y104-V140 HydrophobicContact CG-CG1 4.2Å; Y104-V140 WeakPolarHBondContact OH-CG2 3.33Å; I119-V140 HydrophobicContact CD1-CB 4.14Å; I119-V140 HydrophobicContact CG1-CB 4.04Å; I119-V140 WeakPolarHBondContact CG1-O 3.45Å; I119-V140 PolarHBondContact O-N 3.4Å; T121-V140 WeakPolarHBondContact OG1-CG2 3.37Å; F138-V140 HydrophobicContact CD2-CG2 3.6Å; F138-V140 HydrophobicContact CE2-CG2 3.41Å; F138-V140 VanDerWaalsContact CE2-CG2 3.41Å; F138-V140 HydrophobicContact CZ-CG2 4.43Å; V140-V142 HydrophobicContact CG1-CG2 4.06Å
141R97.4Very high95.5Very high101 Ų10157.8 Ų57.838%0.38129%0.289SS..EExtended strand (participates in β ladder)trans-125.3111.1170-178.1163.5167.6149.82110.4M1 F2 C3 C143 D149 E153M1-R141 PolarHBondContact O-N 3.25Å; F2-R141 WeakPolarHBondContact CA-O 3.3Å; F2-R141 HydrophobicContact CD1-CB 3.89Å; F2-R141 HydrophobicContact CD1-CG 4.07Å; F2-R141 HydrophobicContact CE1-CB 4.11Å; F2-R141 HydrophobicContact CE1-CG 4.23Å; F2-R141 HydrophobicContact CG-CB 4.5Å; C3-R141 PolarHBondContact N-O 3.46Å; R141-C143 HydrophobicContact CG-CB 4.44Å; R141-D149 IonicContact CZ-OD2 3.32Å; R141-D149 IonicContact NE-OD2 3.5Å; R141-D149 PolarHBondContact NE-OD2 2.96Å; R141-D149 IonicContact NH2-OD2 2.65Å; R141-D149 PolarHBondContact NH2-OD2 3.04Å; R141-D149 VanDerWaalsContact NH2-OD2 3.14Å; R141-E153 WeakPolarHBondContact CD-OE1 3.4Å; R141-E153 IonicContact CZ-OE1 3.54Å; R141-E153 VanDerWaalsContact CZ-OE1 3.32Å; R141-E153 IonicContact NE-OE1 3.73Å; R141-E153 PolarHBondContact NE-OE1 2.96Å; R141-E153 IonicContact NH1-OE1 3.68Å; R141-E153 PolarHBondContact NH1-OE1 2.91Å
142V98.1Very high95.6Very high1 Ų157.6 Ų57.61%0.00629%0.29CS..EExtended strand (participates in β ladder)trans-91.1113.9178.1-167.80000108.4C3 L5 Y104 C106 S108 M114 V140C3-V142 CarbonylContact O-C 3.49Å; C3-V142 VanDerWaalsContact O-CA 3.31Å; C3-V142 WeakPolarHBondContact O-CA 3.28Å; L5-V142 HydrophobicContact CB-CG1 4.44Å; Y104-V142 VanDerWaalsContact CB-CG2 3.49Å; Y104-V142 HydrophobicContact CD1-CG2 4.26Å; Y104-V142 HydrophobicContact CG-CG2 3.94Å; C106-V142 VanDerWaalsContact O-CB 3.3Å; C106-V142 WeakPolarHBondContact O-CB 3.4Å; C106-V142 WeakPolarHBondContact O-CG1 3.45Å; C106-V142 WeakPolarHBondContact O-CG2 3.34Å; S108-V142 PolarHBondContact N-O 3.38Å; S108-V142 PolarHBondContact OG-N 2.92Å; S108-V142 PolarHBondContact OG-O 3.26Å; M114-V142 HydrophobicContact CE-CG2 4.24Å; V140-V142 HydrophobicContact CG1-CG2 4.06Å
143C97.2Very high95.4Very high11 Ų1155.8 Ų55.87%0.07428%0.279CS..  trans-148161.4-17059.90000112.3C3 Q4 R141 C145 P146C3-C143 PolarHBondContact O-N 3.46Å; Q4-C143 WeakPolarHBondContact CA-O 3.31Å; R141-C143 HydrophobicContact CG-CB 4.44Å; C143-C145 PolarHBondContact O-N 3.13Å; C143-P146 VanDerWaalsContact SG-CA 3.59Å
144A95.9Very high95.3Very high75 Ų7560 Ų6062%0.6230%0.298SS*.SBendtrans-68.7-33-178.400000113.1Q4Q4-A144 PolarHBondContact NE2-O 3.43Å
145C96Very high95.4Very high57 Ų5764.5 Ų64.539%0.38532%0.317SS..  trans-128.370.6-174.5-58.10000112C143 G147 R148 D149C143-C145 PolarHBondContact O-N 3.13Å; C145-G147 VanDerWaalsContact C-N 3.34Å; C145-G147 PolarHBondContact O-N 3.27Å; C145-R148 HydrophobicContact CB-CB 4.05Å; C145-R148 PolarHBondContact O-N 3.05Å; C145-D149 PolarHBondContact O-N 2.82Å
146P94.4Very high95.3Very high27 Ų2760.8 Ų60.818%0.17531%0.309CS..Hα-helixtrans-51.3-46-174.2-31.437.9000114.9F2 C3 Q4 C143 R148 D149 R150F2-P146 HydrophobicContact CB-CB 3.72Å; C3-P146 VanDerWaalsContact C-CG 3.49Å; Q4-P146 HydrophobicContact CG-CG 3.69Å; C143-P146 VanDerWaalsContact SG-CA 3.59Å; P146-R148 VanDerWaalsContact C-N 3.31Å; P146-R148 PolarHBondContact O-N 3.24Å; P146-D149 PolarHBondContact O-N 3Å; P146-R150 VanDerWaalsContact O-CB 3.3Å; P146-R150 WeakPolarHBondContact O-CB 3.22Å; P146-R150 PolarHBondContact O-N 2.84Å
147G93Very high95Very high31 Ų3164 Ų6432%0.3233%0.325SS..Hα-helixtrans-65.6-31.2-178.700000113.7C145 R151C145-G147 VanDerWaalsContact C-N 3.34Å; C145-G147 PolarHBondContact O-N 3.27Å; G147-R151 WeakPolarHBondContact O-CG 3.47Å; G147-R151 PolarHBondContact O-N 3.2Å; G147-R151 PolarHBondContact O-NE 3.14Å
148R95.8Very high94.8Very high145 Ų14571 Ų7155%0.54735%0.345SS..Hα-helixtrans-74.8-50.9174.7-176-169.866.1-176.9-1.6110.3C145 P146 R150 R151 T152C145-R148 HydrophobicContact CB-CB 4.05Å; C145-R148 PolarHBondContact O-N 3.05Å; P146-R148 VanDerWaalsContact C-N 3.31Å; P146-R148 PolarHBondContact O-N 3.24Å; R148-R150 VanDerWaalsContact C-N 3.29Å; R148-R150 PolarHBondContact O-N 3.14Å; R148-R151 PolarHBondContact O-N 3.48Å; R148-T152 PolarHBondContact O-N 2.72Å; R148-T152 PolarHBondContact O-OG1 3.22Å
149D94.5Very high94.5Very high21 Ų2177 Ų7711%0.11237%0.37CS..Hα-helixtrans-61.7-38.3-177.1-7930.9000111.1F2 R141 C145 P146 T152 E153F2-D149 HydrophobicContact CD1-CB 3.84Å; F2-D149 HydrophobicContact CE1-CB 3.96Å; R141-D149 IonicContact CZ-OD2 3.32Å; R141-D149 IonicContact NE-OD2 3.5Å; R141-D149 PolarHBondContact NE-OD2 2.96Å; R141-D149 IonicContact NH2-OD2 2.65Å; R141-D149 PolarHBondContact NH2-OD2 3.04Å; R141-D149 VanDerWaalsContact NH2-OD2 3.14Å; C145-D149 PolarHBondContact O-N 2.82Å; P146-D149 PolarHBondContact O-N 3Å; D149-T152 PolarHBondContact O-N 3.44Å; D149-E153 PolarHBondContact O-N 3.45Å
150R93.8Very high93.7Very high67 Ų6782.3 Ų82.325%0.25339%0.393SS..Hα-helixtrans-57.9-53.9171.4-179.3172.568.7-173.6-0.9112.1F2 P146 R148 T152 E153 E154 E194F2-R150 HydrophobicContact CD1-CB 4.42Å; F2-R150 HydrophobicContact CD2-CB 3.64Å; F2-R150 HydrophobicContact CD2-CG 3.98Å; F2-R150 HydrophobicContact CE2-CB 3.81Å; F2-R150 HydrophobicContact CE2-CG 3.93Å; F2-R150 HydrophobicContact CG-CB 3.99Å; F2-R150 HydrophobicContact CZ-CB 4.25Å; P146-R150 VanDerWaalsContact O-CB 3.3Å; P146-R150 WeakPolarHBondContact O-CB 3.22Å; P146-R150 PolarHBondContact O-N 2.84Å; R148-R150 VanDerWaalsContact C-N 3.29Å; R148-R150 PolarHBondContact O-N 3.14Å; R150-T152 VanDerWaalsContact C-N 3.28Å; R150-T152 PolarHBondContact O-N 3.23Å; R150-E153 PolarHBondContact O-N 2.64Å; R150-E154 WeakPolarHBondContact CD-OE1 3.31Å; R150-E154 HydrophobicContact CG-CG 4.31Å; R150-E154 WeakPolarHBondContact CG-OE1 3.36Å; R150-E154 WeakPolarHBondContact O-CG 3.3Å; R150-E154 PolarHBondContact O-N 2.65Å; R150-E194 IonicContact CZ-OE1 3.54Å; R150-E194 IonicContact CZ-OE2 3.66Å; R150-E194 VanDerWaalsContact NH1-CD 3.34Å; R150-E194 IonicContact NH1-OE1 3.29Å; R150-E194 PolarHBondContact NH1-OE1 3.4Å; R150-E194 IonicContact NH1-OE2 3.37Å; R150-E194 PolarHBondContact NH1-OE2 3.01Å; R150-E194 IonicContact NH2-OE1 2.85Å; R150-E194 PolarHBondContact NH2-OE1 2.95Å; R150-E194 IonicContact NH2-OE2 3.14Å; R150-E194 PolarHBondContact NH2-OE2 3.1Å
151R94.6Very high92.1Very high149 Ų14985.3 Ų85.356%0.56242%0.423SS*.Hα-helixtrans-56.5-44.5179.1-76.8-174.4-67.6-113.52.3111.4G147 R148 E154 E155G147-R151 WeakPolarHBondContact O-CG 3.47Å; G147-R151 PolarHBondContact O-N 3.2Å; G147-R151 PolarHBondContact O-NE 3.14Å; R148-R151 PolarHBondContact O-N 3.48Å; R151-E154 PolarHBondContact O-N 3.5Å; R151-E155 WeakPolarHBondContact O-CB 3.33Å; R151-E155 VanDerWaalsContact O-CG 3.29Å; R151-E155 WeakPolarHBondContact O-CG 3.43Å; R151-E155 PolarHBondContact O-N 2.9Å
152T95.1Very high90Very high64 Ų6487.6 Ų87.639%0.39344%0.438SS..Hα-helixtrans-63.1-43.1178.4-59.40000112.1R148 D149 R150 N156R148-T152 PolarHBondContact O-N 2.72Å; R148-T152 PolarHBondContact O-OG1 3.22Å; D149-T152 PolarHBondContact O-N 3.44Å; R150-T152 VanDerWaalsContact C-N 3.28Å; R150-T152 PolarHBondContact O-N 3.23Å; T152-N156 WeakPolarHBondContact O-CB 3.16Å; T152-N156 PolarHBondContact O-N 3.37Å; T152-N156 PolarHBondContact O-ND2 3.37Å; T152-N156 VanDerWaalsContact O-ND2 3.1Å
153E92.3Very high87.6Confident55 Ų5593 Ų9326%0.25747%0.474SS..Hα-helixtrans-67.3-42.8177.3-76.6-168.2-158.200112.5F2 R141 D149 R150 N156 L157F2-E153 HydrophobicContact CE1-CG 4.2Å; F2-E153 HydrophobicContact CZ-CB 3.93Å; F2-E153 HydrophobicContact CZ-CG 3.99Å; F2-E153 VanDerWaalsContact CZ-OE2 3.28Å; F2-E153 WeakPolarHBondContact CZ-OE2 3.35Å; R141-E153 WeakPolarHBondContact CD-OE1 3.4Å; R141-E153 IonicContact CZ-OE1 3.54Å; R141-E153 VanDerWaalsContact CZ-OE1 3.32Å; R141-E153 IonicContact NE-OE1 3.73Å; R141-E153 PolarHBondContact NE-OE1 2.96Å; R141-E153 IonicContact NH1-OE1 3.68Å; R141-E153 PolarHBondContact NH1-OE1 2.91Å; D149-E153 PolarHBondContact O-N 3.45Å; R150-E153 PolarHBondContact O-N 2.64Å; E153-N156 PolarHBondContact O-N 3.39Å; E153-L157 VanDerWaalsContact O-CG 3.32Å; E153-L157 WeakPolarHBondContact O-CG 3.28Å; E153-L157 PolarHBondContact O-N 3.12Å
154E92.7Very high85Confident102 Ų102100.6 Ų100.648%0.47751%0.507SS..Hα-helixtrans-62.2-44.7175.8-71.9172.7-177.100111.9R150 R151 N156 L157 R158R150-E154 WeakPolarHBondContact CD-OE1 3.31Å; R150-E154 HydrophobicContact CG-CG 4.31Å; R150-E154 WeakPolarHBondContact CG-OE1 3.36Å; R150-E154 WeakPolarHBondContact O-CG 3.3Å; R150-E154 PolarHBondContact O-N 2.65Å; R151-E154 PolarHBondContact O-N 3.5Å; E154-N156 VanDerWaalsContact C-N 3.34Å; E154-N156 PolarHBondContact O-N 2.95Å; E154-L157 PolarHBondContact O-N 3.36Å; E154-R158 WeakPolarHBondContact O-CG 3.21Å; E154-R158 PolarHBondContact O-N 3.29Å
155E95Very high82.6Confident103 Ų103105.2 Ų105.248%0.48152%0.516SS..Hα-helixtrans-61.3-40.9174.6-76.6174.1-166.400112.3R151 L157 R158 K159R151-E155 WeakPolarHBondContact O-CB 3.33Å; R151-E155 VanDerWaalsContact O-CG 3.29Å; R151-E155 WeakPolarHBondContact O-CG 3.43Å; R151-E155 PolarHBondContact O-N 2.9Å; E155-L157 VanDerWaalsContact C-N 3.33Å; E155-L157 PolarHBondContact O-N 3.38Å; E155-R158 PolarHBondContact O-N 3.46Å; E155-K159 WeakPolarHBondContact O-CG 3.32Å; E155-K159 PolarHBondContact O-N 3.41Å
156N93.9Very high80Confident77 Ų77110.3 Ų110.341%0.41253%0.534SS..Hα-helixtrans-66-35.5177-73.9-24.5000112.2T152 E153 E154 K160T152-N156 WeakPolarHBondContact O-CB 3.16Å; T152-N156 PolarHBondContact O-N 3.37Å; T152-N156 PolarHBondContact O-ND2 3.37Å; T152-N156 VanDerWaalsContact O-ND2 3.1Å; E153-N156 PolarHBondContact O-N 3.39Å; E154-N156 VanDerWaalsContact C-N 3.34Å; E154-N156 PolarHBondContact O-N 2.95Å; N156-K160 WeakPolarHBondContact O-CG 3.43Å; N156-K160 PolarHBondContact O-N 2.87Å
157L90Very high77.4Confident119 Ų119116.2 Ų116.262%0.62356%0.564SS**Hα-helixtrans-66.8-42.2174.1-72.1169000111.2E153 E154 E155 K160 G161E153-L157 VanDerWaalsContact O-CG 3.32Å; E153-L157 WeakPolarHBondContact O-CG 3.28Å; E153-L157 PolarHBondContact O-N 3.12Å; E154-L157 PolarHBondContact O-N 3.36Å; E155-L157 VanDerWaalsContact C-N 3.33Å; E155-L157 PolarHBondContact O-N 3.38Å; L157-K160 PolarHBondContact O-N 2.85Å; L157-G161 PolarHBondContact O-N 2.95Å
158R90.2Very high74.9Confident198 Ų198120 Ų12075%0.74758%0.582SS**Hα-helixtrans-61.5-45.6176.9-67.4176.892-169.85.7111.9E154 E155 K160 G161 E162E154-R158 WeakPolarHBondContact O-CG 3.21Å; E154-R158 PolarHBondContact O-N 3.29Å; E155-R158 PolarHBondContact O-N 3.46Å; R158-K160 VanDerWaalsContact C-N 3.25Å; R158-K160 PolarHBondContact O-N 3.27Å; R158-G161 PolarHBondContact O-N 3.34Å; R158-G161 VanDerWaalsContact O-N 3.08Å; R158-E162 PolarHBondContact O-N 2.92Å
159K91.5Very high72.1Confident145 Ų145119.8 Ų119.863%0.6360%0.6SS**Hα-helixtrans-63.1-28.6177.5-71.4175.7-177.3174.80113.7E155 G161E155-K159 WeakPolarHBondContact O-CG 3.32Å; E155-K159 PolarHBondContact O-N 3.41Å; K159-G161 VanDerWaalsContact C-N 3.33Å
160K79.3Confident69.4Low180 Ų180121.7 Ų121.778%0.78362%0.624SS**Hα-helixtrans-78.5-17.6176.3-74.9177.7179.5-173.40113.3N156 L157 R158N156-K160 WeakPolarHBondContact O-CG 3.43Å; N156-K160 PolarHBondContact O-N 2.87Å; L157-K160 PolarHBondContact O-N 2.85Å; R158-K160 VanDerWaalsContact C-N 3.25Å; R158-K160 PolarHBondContact O-N 3.27Å
161G63.8Low66.8Low63 Ų63124.6 Ų124.665%0.64966%0.655SS**Hα-helixtrans-92.8-15179.300000114.5L157 R158 K159L157-G161 PolarHBondContact O-N 2.95Å; R158-G161 PolarHBondContact O-N 3.34Å; R158-G161 VanDerWaalsContact O-N 3.08Å; K159-G161 VanDerWaalsContact C-N 3.33Å
162E54.2Low64Low149 Ų149124.4 Ų124.470%0.69667%0.671SS**SBendtrans-83121.6174.8-71.3-172.8139.800109.9R158 H164R158-E162 PolarHBondContact O-N 2.92Å; E162-H164 PolarHBondContact O-N 3.32Å
163P45.9Very low61.4Low115 Ų115131.2 Ų131.275%0.74770%0.695SS**  trans-62.5123.8169.315.9-12.8000107.4H165P163-H165 PolarHBondContact O-N 3.17Å
164H43.8Very low58.6Low170 Ų170140.4 Ų140.479%0.78773%0.727SS**  trans-54100.7176.5-141.1-96.8000108.3E162 E166E162-H164 PolarHBondContact O-N 3.32Å; H164-E166 PolarHBondContact O-N 3.01Å
165H45.2Very low55.8Low173 Ų173140.2 Ų140.280%0.80174%0.743SS**  trans-70.593.9162.2-116.7-78.6000105.2P163 L167P163-H165 PolarHBondContact O-N 3.17Å; H165-L167 VanDerWaalsContact C-N 3.31Å; H165-L167 PolarHBondContact O-N 3.49Å
166E40.2Very low53.1Low163 Ų163143.3 Ų143.376%0.76276%0.762SS**  trans-58.2101.6162.6-66.4-154.4155.800107.4H164H164-E166 PolarHBondContact O-N 3.01Å
167L40.8Very low50.6Low152 Ų152144.2 Ų144.280%0.79677%0.772SS**  trans-65.6128.3163.4-76.3158.9000106.8H165H165-L167 VanDerWaalsContact C-N 3.31Å; H165-L167 PolarHBondContact O-N 3.49Å
168P39.6Very low47.8Very low110 Ų110145.4 Ų145.471%0.71478%0.779SS**  trans-62.5145.8-175.823.7-32000111.1G170P168-G170 PolarHBondContact O-N 3.25Å
169P38.5Very low45.2Very low141 Ų141143 Ų14392%0.91678%0.781SS**SBendtrans-74.894.4-17931.2-31.4000108.8
170G36.4Very low42.3Very low61 Ų61143.4 Ų143.463%0.62980%0.796SS**  trans172.685.9174.200000114P168P168-G170 PolarHBondContact O-N 3.25Å
171S39.8Very low40.1Very low127 Ų127140 Ų14089%0.88880%0.795SS**  trans-170.392.7149.7-79.80000110.6K173S171-K173 PolarHBondContact O-N 3.45Å
172T35.7Very low38.6Very low146 Ų146142.7 Ų142.790%0.89680%0.803SS**  trans-75.3108.6169.3-52.60000110.1
173K40.5Very low37.6Very low206 Ų206140.4 Ų140.490%0.89680%0.804SS**  trans-177135.8135.1-128.3166.8172.4174.60113.5S171S171-K173 PolarHBondContact O-N 3.45Å
174R33.3Very low36.9Very low249 Ų249140.3 Ų140.394%0.9480%0.803SS**  trans-65.6141.3176.5-61.1170.5-167.7169.54.3112.6
175A33.8Very low36.4Very low98 Ų98140 Ų14081%0.8180%0.802SS**  -169.1132.8126.600000110.6
176L38.7Very low36Very low167 Ų167138 Ų13887%0.87480%0.804SS**  trans-114.3168.9159.9-106.588.5000106.5
177P42.3Very low35.5Very low97 Ų97139 Ų13963%0.6381%0.806SS**  cis-135.7168.3-33.335.4-18.1000112
178N30.4Very low35.2Very low143 Ų143141.1 Ų141.177%0.76581%0.809SS**  trans153.9106.1137.3-86.9-10.9000112.5
179N35.1Very low34.9Very low149 Ų149145.1 Ų145.180%0.79782%0.815SS**  trans-173.9102.6150.821.914.2000110.8S181N179-S181 PolarHBondContact O-N 3.31Å
180T31.3Very low34.7Very low153 Ų153143.2 Ų143.294%0.93980%0.803SS**  trans1796.9136.1-29.50000115.8
181S33.9Very low34.7Very low109 Ų109147.7 Ų147.776%0.76281%0.812SS**  trans-121.5117.2160.679.50000110.4N179 S183N179-S181 PolarHBondContact O-N 3.31Å; S181-S183 PolarHBondContact O-N 3.08Å; S181-S183 VanDerWaalsContact O-N 3.09Å
182S30.5Very low34.4Very low118 Ų118150.1 Ų150.183%0.82581%0.814SS**  trans-62.898.2169.548.50000109.6
183S33.9Very low34.9Very low102 Ų102145.2 Ų145.271%0.71379%0.793SS**  trans-76.9124.7162.8-173.90000108.6S181 Q185S181-S183 PolarHBondContact O-N 3.08Å; S181-S183 VanDerWaalsContact O-N 3.09Å; S183-Q185 PolarHBondContact O-N 3.25Å; S183-Q185 VanDerWaalsContact O-N 3.09Å
184P32.3Very low35.7Very low112 Ų112140.1 Ų140.173%0.72777%0.772SS**  trans-65112.1170.8-11.525.7000108.3P186P184-P186 VanDerWaalsContact O-CD 3.29Å; P184-P186 WeakPolarHBondContact O-CD 3.36Å
185Q32.2Very low36.8Very low165 Ų165134.4 Ų134.477%0.77175%0.752SS**  trans-57123.4166.2-76.7-169.6-29.300108.9S183 K187S183-Q185 PolarHBondContact O-N 3.25Å; S183-Q185 VanDerWaalsContact O-N 3.09Å; Q185-K187 VanDerWaalsContact C-N 3.27Å; Q185-K187 PolarHBondContact O-N 3.04Å
186P37.3Very low38.1Very low130 Ų130132.6 Ų132.684%0.84473%0.726SS**  trans-71.892.6163.8-521.6000107.5P184 K188P184-P186 VanDerWaalsContact O-CD 3.29Å; P184-P186 WeakPolarHBondContact O-CD 3.36Å; P186-K188 VanDerWaalsContact C-N 3.31Å; P186-K188 PolarHBondContact O-N 3.03Å
187K30.3Very low39Very low185 Ų185128.6 Ų128.680%0.80471%0.709SS**  trans-65.492.7159.8-83.5-177176.6175.80108.2Q185Q185-K187 VanDerWaalsContact C-N 3.27Å; Q185-K187 PolarHBondContact O-N 3.04Å
188K34.7Very low39.8Very low195 Ų195124.5 Ų124.585%0.84868%0.681SS**  trans-144.9111.9139.7-71-163178.6177.80107.8P186P186-K188 VanDerWaalsContact C-N 3.31Å; P186-K188 PolarHBondContact O-N 3.03Å
189K31.8Very low41.2Very low194 Ų194123 Ų12384%0.84367%0.67SS**PPolyproline II helixtrans-54136.4155-71.7179.7176.5-178.20106L191K189-L191 PolarHBondContact O-N 3.31Å; K189-L191 VanDerWaalsContact O-N 3.12Å
190P35.1Very low42.6Very low102 Ų102116 Ų11666%0.66263%0.632SS**PPolyproline II helixtrans-56.2125166.8-4.918.3000105.9D192P190-D192 PolarHBondContact O-N 3.15Å
191L36.4Very low44Very low155 Ų155114.5 Ų114.581%0.81262%0.618SS**PPolyproline II helixtrans-55.8133.6167-83.1144.5000106.9K189 G193K189-L191 PolarHBondContact O-N 3.31Å; K189-L191 VanDerWaalsContact O-N 3.12Å; L191-G193 PolarHBondContact O-N 3.17Å; L191-G193 VanDerWaalsContact O-N 3.14Å
192D33.5Very low45Very low177 Ų177110.4 Ų110.495%0.94759%0.587SS**SBendtrans-51.3119.3172.7-115-27.8000108.4P190P190-D192 PolarHBondContact O-N 3.15Å
193G45.5Very low46Very low43 Ų43108.3 Ų108.344%0.44357%0.567SS.*  trans89.272-179.300000115L191 Y195L191-G193 PolarHBondContact O-N 3.17Å; L191-G193 VanDerWaalsContact O-N 3.14Å; G193-Y195 WeakPolarHBondContact O-CD2 3.36Å; G193-Y195 WeakPolarHBondContact O-CE2 3.34Å; G193-Y195 PolarHBondContact O-N 3Å; G193-Y195 VanDerWaalsContact O-N 3.17Å
194E57.2Low46Very low99 Ų99108.7 Ų108.746%0.46356%0.56SS.*  trans-70.4106.3160.6-80.8-176.8170.600109.1R150R150-E194 IonicContact CZ-OE1 3.54Å; R150-E194 IonicContact CZ-OE2 3.66Å; R150-E194 VanDerWaalsContact NH1-CD 3.34Å; R150-E194 IonicContact NH1-OE1 3.29Å; R150-E194 PolarHBondContact NH1-OE1 3.4Å; R150-E194 IonicContact NH1-OE2 3.37Å; R150-E194 PolarHBondContact NH1-OE2 3.01Å; R150-E194 IonicContact NH2-OE1 2.85Å; R150-E194 PolarHBondContact NH2-OE1 2.95Å; R150-E194 IonicContact NH2-OE2 3.14Å; R150-E194 PolarHBondContact NH2-OE2 3.1Å
195Y57.1Low46Very low129 Ų129112.7 Ų112.751%0.50656%0.561SS.*  trans-72.1138.4172.2-65.3-93.2000110.4P10 Q12 T99 G193P10-Y195 HydrophobicContact CB-CD1 3.66Å; P10-Y195 HydrophobicContact CB-CE1 3.92Å; P10-Y195 HydrophobicContact CG-CD1 3.95Å; P10-Y195 HydrophobicContact CG-CE1 4.28Å; P10-Y195 HydrophobicContact CG-CG 4.48Å; Q12-Y195 HydrophobicContact CG-CD1 3.97Å; Q12-Y195 HydrophobicContact CG-CG 4.39Å; T99-Y195 HydrophobicContact CG2-CD1 4.5Å; T99-Y195 HydrophobicContact CG2-CE1 4.44Å; G193-Y195 WeakPolarHBondContact O-CD2 3.36Å; G193-Y195 WeakPolarHBondContact O-CE2 3.34Å; G193-Y195 PolarHBondContact O-N 3Å; G193-Y195 VanDerWaalsContact O-N 3.17Å
196F61Low45.9Very low60 Ų60112.5 Ų112.526%0.26355%0.553SS.*EExtended strand (participates in β ladder)trans-89.8110.8164.3-95.1-91.8000109.2M1 P10 V11 Q12M1-F196 VanDerWaalsContact CA-CE1 3.49Å; M1-F196 HydrophobicContact CB-CD1 3.96Å; M1-F196 HydrophobicContact CB-CD2 4.01Å; M1-F196 HydrophobicContact CB-CE1 3.67Å; M1-F196 HydrophobicContact CB-CE2 3.7Å; M1-F196 HydrophobicContact CB-CG 4.16Å; M1-F196 HydrophobicContact CB-CZ 3.57Å; M1-F196 HydrophobicContact CE-CB 3.36Å; M1-F196 HydrophobicContact CE-CD1 4.04Å; M1-F196 HydrophobicContact CE-CD2 3.37Å; M1-F196 HydrophobicContact CE-CE2 4.24Å; M1-F196 HydrophobicContact CE-CG 3.27Å; M1-F196 HydrophobicContact CG-CD1 4.5Å; M1-F196 HydrophobicContact CG-CD2 3.68Å; M1-F196 HydrophobicContact CG-CE1 4.4Å; M1-F196 HydrophobicContact CG-CE2 3.54Å; M1-F196 HydrophobicContact CG-CG 4.19Å; M1-F196 HydrophobicContact CG-CZ 3.97Å; M1-F196 HydrophobicContact SD-CD2 4.31Å; P10-F196 PolarHBondContact O-N 3.19Å; V11-F196 WeakPolarHBondContact CA-O 3.36Å; V11-F196 HydrophobicContact CG2-CB 4.46Å; Q12-F196 PolarHBondContact N-O 3.41Å
197T57.9Low45.6Very low84 Ų84109.2 Ų109.252%0.51553%0.532SS..EExtended strand (participates in β ladder)trans-87.9125.4-178.8-53.40000111.1Q12 W14Q12-T197 PolarHBondContact OE1-OG1 2.62Å; W14-T197 HydrophobicContact CG-CG2 4.44Å; W14-T197 VanDerWaalsContact NE1-CG2 3.32Å
198L57.9Low45.5Very low11 Ų11109 Ų1096%0.05853%0.528CS..EExtended strand (participates in β ladder)trans-118.9125.4170.1-64.6173.4000109.9V11 Q12 W14 I123 N136 F138V11-L198 HydrophobicContact CG1-CD1 3.39Å; V11-L198 HydrophobicContact CG1-CG 3.98Å; Q12-L198 PolarHBondContact O-N 2.91Å; Q12-L198 VanDerWaalsContact O-O 3.04Å; W14-L198 PolarHBondContact N-O 3.26Å; I123-L198 HydrophobicContact CB-CD1 4.2Å; I123-L198 HydrophobicContact CG1-CD1 3.6Å; N136-L198 HydrophobicContact CB-CD2 4.43Å; F138-L198 HydrophobicContact CB-CD2 4.36Å; F138-L198 HydrophobicContact CD1-CD1 3.57Å; F138-L198 HydrophobicContact CD1-CD2 3.75Å; F138-L198 HydrophobicContact CD1-CG 4.15Å; F138-L198 HydrophobicContact CE1-CD1 3.54Å; F138-L198 HydrophobicContact CE1-CG 4.46Å; F138-L198 HydrophobicContact CG-CD2 4.4Å
199Q60.6Low45.1Very low112 Ų112106.8 Ų106.852%0.52352%0.518SS..EExtended strand (participates in β ladder)trans-90.4122169.6-164.9170.7-1.600109.8W14 N136W14-Q199 HydrophobicContact CB-CG 4.3Å; N136-Q199 PolarHBondContact ND2-O 3.05Å
200M64.9Low45Very low1 Ų1103.2 Ų103.21%0.00551%0.508CS..EExtended strand (participates in β ladder)trans-105.598.5175.9-64.2-151.461.300108.6L13 W14 I123 L125 G134 L202L13-M200 HydrophobicContact CD2-SD 4.13Å; W14-M200 WeakPolarHBondContact O-CA 3.39Å; W14-M200 WeakPolarHBondContact O-CB 3.29Å; W14-M200 PolarHBondContact O-N 2.85Å; I123-M200 HydrophobicContact CG2-SD 4.03Å; L125-M200 HydrophobicContact CB-CE 3.52Å; L125-M200 HydrophobicContact CB-SD 4.1Å; G134-M200 WeakPolarHBondContact O-CE 3.35Å; M200-L202 PolarHBondContact O-N 3.04Å
201L60Low45Very low122 Ų122104.3 Ų104.364%0.63951%0.507SS*.  trans-67.7115.8168.8-77.4136.9000108.2D16 D203D16-L201 WeakPolarHBondContact OD2-CD2 3.4Å; L201-D203 PolarHBondContact O-N 3.29Å
202L55.6Low44.6Very low22 Ų22103.2 Ų103.212%0.11550%0.502CS..  trans-76.1102.8170.1-81.1157.2000107.7V15 S17 P19 L125 L133 M200 L204V15-L202 HydrophobicContact CB-CD1 3.98Å; V15-L202 HydrophobicContact CG1-CD1 4.34Å; S17-L202 WeakPolarHBondContact O-CD1 3.35Å; S17-L202 WeakPolarHBondContact OG-CD1 3.42Å; P19-L202 HydrophobicContact CG-CD1 4.19Å; L125-L202 HydrophobicContact CD2-CD2 3.63Å; L125-L202 HydrophobicContact CD2-CG 4.27Å; L133-L202 HydrophobicContact CB-CD2 3.69Å; M200-L202 PolarHBondContact O-N 3.04Å; L202-L204 VanDerWaalsContact C-N 3.28Å; L202-L204 PolarHBondContact O-N 2.84Å
203D50.1Low44.4Very low75 Ų7599.8 Ų99.840%0.40149%0.492SS..  trans-80.283.5174.4-167.32.6000109.2L133 L201 R205 W206L133-D203 PolarHBondContact O-N 3.47Å; L201-D203 PolarHBondContact O-N 3.29Å; D203-R205 PolarHBondContact O-N 3.4Å; D203-R205 VanDerWaalsContact OD1-CB 3.28Å; D203-R205 WeakPolarHBondContact OD1-CB 3.29Å; D203-R205 PolarHBondContact OD1-N 2.89Å; D203-W206 PolarHBondContact O-N 3.19Å; D203-W206 PolarHBondContact OD2-NE1 3.09Å
204L35.5Very low43.7Very low110 Ų110106.8 Ų106.858%0.57653%0.534SS*.THydrogen-bonded Turntrans-57.4-10.7175.4-70.6170.5000113L202 W206L202-L204 VanDerWaalsContact C-N 3.28Å; L202-L204 PolarHBondContact O-N 2.84Å; L204-W206 VanDerWaalsContact C-N 3.33Å
205R32.6Very low43Very low196 Ų196107.2 Ų107.274%0.7454%0.538SS*.THydrogen-bonded Turntrans-71.9-24.8177.7-65.9-178.3175.7-170-0.9113D203 Y208D203-R205 PolarHBondContact O-N 3.4Å; D203-R205 VanDerWaalsContact OD1-CB 3.28Å; D203-R205 WeakPolarHBondContact OD1-CB 3.29Å; D203-R205 PolarHBondContact OD1-N 2.89Å; R205-Y208 PolarHBondContact O-N 3.09Å
206W28.5Very low42.3Very low160 Ų160106.1 Ų106.161%0.60654%0.54SS*.Hα-helixtrans-74.8-26.3178.6-71.489.9000113.5D203 L204 Y208 F209 L210D203-W206 PolarHBondContact O-N 3.19Å; D203-W206 PolarHBondContact OD2-NE1 3.09Å; L204-W206 VanDerWaalsContact C-N 3.33Å; W206-Y208 PolarHBondContact O-N 2.91Å; W206-F209 PolarHBondContact O-N 2.96Å; W206-L210 PolarHBondContact O-N 2.95Å
207C31.2Very low41.3Very low61 Ų61108.6 Ų108.641%0.41256%0.555SS.*Hα-helixtrans-64.5-23.6176.1-68.20000113.1
208Y28.2Very low40.3Very low181 Ų181110.1 Ų110.171%0.7156%0.557SS**Hα-helixtrans-89.2-24.4176.7-81.9-80.8000114R205 W206R205-Y208 PolarHBondContact O-N 3.09Å; W206-Y208 PolarHBondContact O-N 2.91Å
209F27.6Very low39.2Very low148 Ų148116.3 Ų116.365%0.64959%0.588SS**Hα-helixtrans-81.7-28.1-178.5-90.2-83.9000113.4W206 I211 N212W206-F209 PolarHBondContact O-N 2.96Å; F209-I211 VanDerWaalsContact C-N 3.3Å; F209-I211 PolarHBondContact O-N 3.38Å; F209-N212 PolarHBondContact O-N 3.48Å
210L29.5Very low37.8Very low120 Ų120116.5 Ų116.563%0.62859%0.593SS**THydrogen-bonded Turntrans-78.4-8.7176.5-76.2167.1000114.4W206W206-L210 PolarHBondContact O-N 2.95Å
211I34.7Very low35.8Very low125 Ų125124.8 Ų124.864%0.64164%0.635SS**THydrogen-bonded Turntrans-87.5-12.4174.5-63173.3000111.9F209F209-I211 VanDerWaalsContact C-N 3.3Å; F209-I211 PolarHBondContact O-N 3.38Å
212N28.1Very low34Very low131 Ų131125 Ų12570%0.70164%0.635SS**SBendtrans-121.727.2-174.4-73.1-65.6000114.7F209F209-N212 PolarHBondContact O-N 3.48Å
213S28.7Very low32.2Very low106 Ų106133.6 Ų133.674%0.74168%0.678SS**  trans-133.976.1167.8-64.40000109.3
214S31.5Very low30.5Very low190 Ų190138.9 Ų138.9100%1.32970%0.703SS**  trans-97.40161-53.90000109.2

Retrieved 214 of 214 residues in 158.9 ms (Link to these results)