A0A087XHD3_POEFO Loading...

inorganic diphosphatase

AlphaFold DB , UniProt , Accession A0A087XHD3, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 288 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
1M60.6Low93.9Very high153 Ų15362.2 Ų62.275%0.75431%0.311SS*.  0134.20-68.4177-117.600107.3F3 P35M1-F3 HydrophobicContact CB-CE2 3.95Å; M1-F3 HydrophobicContact CB-CZ 3.97Å; M1-P35 HydrophobicContact CE-CG 4.16Å; M1-P35 HydrophobicContact SD-CG 4.34Å
2S89Confident94.1Very high76 Ų7658.9 Ų58.953%0.53130%0.296SS..  trans-95.9137173.252.60000109.2N22 A23S2-N22 CarbonylContact O-C 3.59Å; S2-A23 WeakPolarHBondContact O-CA 3.27Å; S2-A23 PolarHBondContact O-N 2.84Å; S2-A23 WeakPolarHBondContact OG-CB 3.43Å
3F97.1Very high94.4Very high41 Ų4155.6 Ų55.618%0.1828%0.28CS..  trans-118.8145.4174.6-58.3-83.1000108.5M1 K21 I28 V34 V136M1-F3 HydrophobicContact CB-CE2 3.95Å; M1-F3 HydrophobicContact CB-CZ 3.97Å; F3-K21 WeakPolarHBondContact CA-O 3.35Å; F3-I28 HydrophobicContact CD1-CD1 3.65Å; F3-I28 HydrophobicContact CE1-CD1 3.79Å; F3-V34 HydrophobicContact CD1-CG2 4.35Å; F3-V34 HydrophobicContact CE1-CG1 4.34Å; F3-V34 HydrophobicContact CE1-CG2 4.03Å; F3-V34 HydrophobicContact CE2-CG1 4.35Å; F3-V34 HydrophobicContact CZ-CG1 3.95Å; F3-V34 HydrophobicContact CZ-CG2 4.47Å; F3-V136 HydrophobicContact CB-CB 4.08Å; F3-V136 HydrophobicContact CB-CG2 3.72Å; F3-V136 HydrophobicContact CD2-CB 3.6Å; F3-V136 HydrophobicContact CD2-CG1 3.61Å; F3-V136 HydrophobicContact CD2-CG2 3.96Å; F3-V136 HydrophobicContact CE2-CB 4.32Å; F3-V136 HydrophobicContact CE2-CG1 3.8Å; F3-V136 HydrophobicContact CG-CB 4.04Å; F3-V136 HydrophobicContact CG-CG1 4.33Å; F3-V136 HydrophobicContact CG-CG2 3.86Å
4T98.2Very high94.5Very high77 Ų7759.5 Ų59.547%0.47230%0.297SS..EExtended strand (participates in β ladder)trans-131.8160.317657.70000109.5K21T4-K21 PolarHBondContact N-O 3.36Å; T4-K21 PolarHBondContact O-N 3.31Å
5I98.6Very high94.6Very high63 Ų6358.9 Ų58.932%0.32330%0.295SS..EExtended strand (participates in β ladder)trans-109.1156.8178.261.7170.3000111.9E7 V18 F19 F20 G134I5-E7 HydrophobicContact CD1-CG 4.32Å; I5-V18 HydrophobicContact CB-CG1 3.67Å; I5-V18 HydrophobicContact CD1-CG1 3.83Å; I5-V18 HydrophobicContact CG1-CG1 4.32Å; I5-V18 HydrophobicContact CG2-CG1 3.78Å; I5-F19 CarbonylContact C-O 3.54Å; I5-F19 WeakPolarHBondContact CA-O 3.44Å; I5-F20 HydrophobicContact CG2-CD1 4.2Å; I5-F20 HydrophobicContact CG2-CE1 4.16Å; I5-G134 WeakPolarHBondContact CG2-O 3.3Å
6E98.5Very high94.9Very high38 Ų3855.6 Ų55.618%0.17828%0.278CS..EExtended strand (participates in β ladder)trans-127.8119.6164.6-178.5167.7135.800109.6R8 F19 K21 Y27E6-R8 IonicContact OE1-CZ 2.67Å; E6-R8 IonicContact OE1-NE 3.92Å; E6-R8 PolarHBondContact OE1-NE 3.02Å; E6-R8 IonicContact OE1-NH2 3.76Å; E6-R8 PolarHBondContact OE1-NH2 2.73Å; E6-F19 PolarHBondContact N-O 3Å; E6-F19 PolarHBondContact O-N 3.06Å; E6-K21 VanDerWaalsContact OE2-CE 3.27Å; E6-K21 WeakPolarHBondContact OE2-CE 3.02Å; E6-K21 IonicContact OE2-NZ 2.67Å; E6-K21 PolarHBondContact OE2-NZ 3.22Å; E6-Y27 HydrophobicContact CB-CE1 4.33Å; E6-Y27 PolarHBondContact OE1-OH 3.36Å; E6-Y27 VanDerWaalsContact OE1-OH 3.13Å; E6-Y27 PolarHBondContact OE2-OH 3.08Å
7E98.6Very high95.1Very high69 Ų6955.2 Ų55.232%0.32227%0.273SS..EExtended strand (participates in β ladder)trans-87.2138.7178.3-62-179.6-111.500110.8I5 Y16 R17 V18 F270I5-E7 HydrophobicContact CD1-CG 4.32Å; E7-Y16 HydrophobicContact CB-CE2 4.18Å; E7-Y16 HydrophobicContact CG-CE2 4.3Å; E7-Y16 VanDerWaalsContact OE2-CE2 3.29Å; E7-Y16 WeakPolarHBondContact OE2-CE2 3.35Å; E7-Y16 VanDerWaalsContact OE2-CZ 3.3Å; E7-Y16 PolarHBondContact OE2-OH 3.24Å; E7-R17 WeakPolarHBondContact CA-O 3.37Å; E7-V18 HydrophobicContact CG-CG2 4.47Å; E7-F270 HydrophobicContact CB-CD2 3.57Å; E7-F270 HydrophobicContact CB-CE2 3.69Å
8R98.6Very high95.3Very high57 Ų5752.1 Ų52.122%0.21526%0.258CS..EExtended strand (participates in β ladder)trans-134.8155.1177.2-68.4-65.4-177.9161.2-4.1109.3E6 Y16 R17 F19 V264 A267 C268E6-R8 IonicContact OE1-CZ 2.67Å; E6-R8 IonicContact OE1-NE 3.92Å; E6-R8 PolarHBondContact OE1-NE 3.02Å; E6-R8 IonicContact OE1-NH2 3.76Å; E6-R8 PolarHBondContact OE1-NH2 2.73Å; R8-Y16 CarbonylContact O-C 3.59Å; R8-Y16 WeakPolarHBondContact O-CA 3.48Å; R8-Y16 WeakPolarHBondContact O-CD2 3.16Å; R8-R17 HydrophobicContact CB-CB 4.45Å; R8-R17 PolarHBondContact N-O 3.32Å; R8-R17 PolarHBondContact O-N 2.9Å; R8-F19 HydrophobicContact CB-CD2 4.34Å; R8-F19 HydrophobicContact CB-CE2 4.1Å; R8-F19 HydrophobicContact CG-CD2 3.98Å; R8-F19 HydrophobicContact CG-CE2 4.01Å; R8-V264 HydrophobicContact CG-CG1 4.12Å; R8-A267 HydrophobicContact CB-CB 3.84Å; R8-A267 HydrophobicContact CG-CB 4.21Å; R8-C268 WeakPolarHBondContact CB-O 3.08Å
9G98.1Very high95.5Very high0 Ų049.8 Ų49.80%025%0.246CC..SBendtrans67.7-168.8-17000000112.8D15 C268 F270 G271G9-D15 WeakPolarHBondContact CA-OD2 3.39Å; G9-C268 PolarHBondContact N-O 3.44Å; G9-F270 WeakPolarHBondContact O-CA 3.36Å; G9-F270 WeakPolarHBondContact O-CD2 3.47Å; G9-G271 PolarHBondContact O-N 3.06Å; G9-G271 VanDerWaalsContact O-N 3.17Å
10R97.9Very high95.7Very high98 Ų9847.3 Ų47.337%0.3723%0.234SC..  trans-101.7130.7-178.7-67.4-178.2-65.1156.410.1110.6T13 D15 Y16 T272 E274R10-T13 HydrophobicContact CB-CG2 3.8Å; R10-T13 PolarHBondContact O-N 3.41Å; R10-T13 PolarHBondContact O-OG1 2.81Å; R10-D15 PolarHBondContact N-OD2 3.43Å; R10-Y16 VanDerWaalsContact O-CB 3.29Å; R10-Y16 WeakPolarHBondContact O-CB 3.26Å; R10-T272 WeakPolarHBondContact CB-O 3.45Å; R10-T272 WeakPolarHBondContact CG-O 3.07Å; R10-E274 IonicContact CZ-OE1 3.36Å; R10-E274 IonicContact NH1-OE1 3.48Å; R10-E274 PolarHBondContact NH1-OE1 2.91Å; R10-E274 IonicContact NH2-OE1 3.26Å
11P97.6Very high95.8Very high12 Ų1247 Ų478%0.07823%0.231CC..THydrogen-bonded Turntrans-54146.1173.1-25.533.3000112.2T13 Y16 F270 G271 E273 E274P11-T13 VanDerWaalsContact C-N 3.31Å; P11-T13 PolarHBondContact O-N 2.97Å; P11-Y16 HydrophobicContact CB-CD2 4.4Å; P11-Y16 HydrophobicContact CB-CE2 4.27Å; P11-Y16 HydrophobicContact CG-CD2 4.18Å; P11-Y16 HydrophobicContact CG-CE2 3.86Å; P11-F270 HydrophobicContact CG-CE2 3.85Å; P11-F270 HydrophobicContact CG-CZ 4.16Å; P11-G271 WeakPolarHBondContact CD-O 3.42Å; P11-E273 HydrophobicContact CB-CB 3.9Å; P11-E273 HydrophobicContact CB-CG 4.05Å; P11-E273 HydrophobicContact CG-CB 4.14Å; P11-E274 PolarHBondContact O-N 3.49Å
12N96.8Very high97.5Very high23 Ų2341.5 Ų41.512%0.12320%0.204CC..THydrogen-bonded Turntrans62.131.7-176.4-47.3-37.7000114.3L79 E273 E274 I276N12-L79 WeakPolarHBondContact O-CD1 3.09Å; N12-E273 VanDerWaalsContact ND2-CG 3.34Å; N12-E273 WeakPolarHBondContact ND2-CG 3.35Å; N12-E273 PolarHBondContact ND2-OE1 2.67Å; N12-E274 HydrophobicContact CB-CB 4.42Å; N12-E274 VanDerWaalsContact CB-O 3.31Å; N12-E274 WeakPolarHBondContact CB-O 3.41Å; N12-E274 PolarHBondContact ND2-O 3.21Å; N12-I276 WeakPolarHBondContact ND2-CG1 3.46Å
13T97.4Very high97.8Very high16 Ų1641 Ų4110%0.09821%0.205CC..SBendtrans-130.9167.6170.272.60000111.6R10 P11 D15 Y16 E274R10-T13 HydrophobicContact CB-CG2 3.8Å; R10-T13 PolarHBondContact O-N 3.41Å; R10-T13 PolarHBondContact O-OG1 2.81Å; P11-T13 VanDerWaalsContact C-N 3.31Å; P11-T13 PolarHBondContact O-N 2.97Å; T13-D15 VanDerWaalsContact C-N 3.25Å; T13-D15 WeakPolarHBondContact CB-OD1 3.33Å; T13-D15 PolarHBondContact O-N 2.85Å; T13-D15 PolarHBondContact OG1-OD1 2.89Å; T13-Y16 PolarHBondContact O-N 3.34Å; T13-E274 HydrophobicContact CG2-CB 4.01Å; T13-E274 HydrophobicContact CG2-CG 3.42Å; T13-E274 VanDerWaalsContact CG2-CG 3.42Å
14Q96.6Very high97.8Very high110 Ų11044.9 Ų44.951%0.51423%0.228SC..THydrogen-bonded Turntrans-70.4-19.3179-64.5-174.532.900113.7R17 V74 G77 L79Q14-R17 PolarHBondContact O-NH1 3.31Å; Q14-V74 HydrophobicContact CG-CG2 3.99Å; Q14-G77 PolarHBondContact NE2-O 3.06Å; Q14-L79 HydrophobicContact CG-CD2 3.94Å; Q14-L79 HydrophobicContact CG-CG 4.45Å
15D96.4Very high97.7Very high51 Ų5143.2 Ų43.227%0.27323%0.225SC..THydrogen-bonded Turntrans-86.2-8.1177.559.6-66.7000113.7G9 R10 T13 R17G9-D15 WeakPolarHBondContact CA-OD2 3.39Å; R10-D15 PolarHBondContact N-OD2 3.43Å; T13-D15 VanDerWaalsContact C-N 3.25Å; T13-D15 WeakPolarHBondContact CB-OD1 3.33Å; T13-D15 PolarHBondContact O-N 2.85Å; T13-D15 PolarHBondContact OG1-OD1 2.89Å; D15-R17 PolarHBondContact O-N 3.12Å
16Y98.6Very high97.6Very high6 Ų645.7 Ų45.72%0.02423%0.234CC..  trans-62.1129.6178-171.8-128.6000111.8E7 R8 R10 P11 T13 V18 M59 R133 F270E7-Y16 HydrophobicContact CB-CE2 4.18Å; E7-Y16 HydrophobicContact CG-CE2 4.3Å; E7-Y16 VanDerWaalsContact OE2-CE2 3.29Å; E7-Y16 WeakPolarHBondContact OE2-CE2 3.35Å; E7-Y16 VanDerWaalsContact OE2-CZ 3.3Å; E7-Y16 PolarHBondContact OE2-OH 3.24Å; R8-Y16 CarbonylContact O-C 3.59Å; R8-Y16 WeakPolarHBondContact O-CA 3.48Å; R8-Y16 WeakPolarHBondContact O-CD2 3.16Å; R10-Y16 VanDerWaalsContact O-CB 3.29Å; R10-Y16 WeakPolarHBondContact O-CB 3.26Å; P11-Y16 HydrophobicContact CB-CD2 4.4Å; P11-Y16 HydrophobicContact CB-CE2 4.27Å; P11-Y16 HydrophobicContact CG-CD2 4.18Å; P11-Y16 HydrophobicContact CG-CE2 3.86Å; T13-Y16 PolarHBondContact O-N 3.34Å; Y16-V18 HydrophobicContact CE1-CG2 3.8Å; Y16-V18 HydrophobicContact CE2-CG2 4.39Å; Y16-M59 HydrophobicContact CD1-CE 3.78Å; Y16-M59 HydrophobicContact CE1-CE 3.77Å; Y16-R133 PolarHBondContact OH-NH2 2.83Å; Y16-F270 HydrophobicContact CE2-CE2 4.47Å
17R98.6Very high97.6Very high48 Ų4845.2 Ų45.218%0.18123%0.231CC..EExtended strand (participates in β ladder)trans-139.2141.7176.5-65.9-61.6-176.8-77.6-1.8110.5E7 R8 Q14 D15 F19 D65 P69 L70E7-R17 WeakPolarHBondContact CA-O 3.37Å; R8-R17 HydrophobicContact CB-CB 4.45Å; R8-R17 PolarHBondContact N-O 3.32Å; R8-R17 PolarHBondContact O-N 2.9Å; Q14-R17 PolarHBondContact O-NH1 3.31Å; D15-R17 PolarHBondContact O-N 3.12Å; R17-F19 HydrophobicContact CB-CD2 4.16Å; R17-F19 HydrophobicContact CB-CE2 3.59Å; R17-F19 HydrophobicContact CB-CZ 4.16Å; R17-F19 HydrophobicContact CG-CE2 4.34Å; R17-D65 IonicContact CZ-OD2 2.77Å; R17-D65 IonicContact NE-OD2 2.67Å; R17-D65 PolarHBondContact NE-OD2 3.48Å; R17-D65 IonicContact NH2-OD2 2.69Å; R17-D65 PolarHBondContact NH2-OD2 2.75Å; R17-P69 HydrophobicContact CB-CB 4.08Å; R17-P69 HydrophobicContact CB-CG 4.37Å; R17-P69 HydrophobicContact CG-CG 4.3Å; R17-L70 WeakPolarHBondContact CA-O 3.26Å
18V98.8Very high97.6Very high0 Ų042.1 Ų42.10%022%0.216CC..EExtended strand (participates in β ladder)trans-116.7105.2172.4-1710000108.9I5 E7 Y16 P69 L70I5-V18 HydrophobicContact CB-CG1 3.67Å; I5-V18 HydrophobicContact CD1-CG1 3.83Å; I5-V18 HydrophobicContact CG1-CG1 4.32Å; I5-V18 HydrophobicContact CG2-CG1 3.78Å; E7-V18 HydrophobicContact CG-CG2 4.47Å; Y16-V18 HydrophobicContact CE1-CG2 3.8Å; Y16-V18 HydrophobicContact CE2-CG2 4.39Å; V18-P69 CarbonylContact O-C 3.52Å; V18-P69 VanDerWaalsContact O-CA 3.23Å; V18-P69 WeakPolarHBondContact O-CA 2.88Å; V18-P69 WeakPolarHBondContact O-CB 3.4Å; V18-L70 HydrophobicContact CB-CB 3.96Å; V18-L70 HydrophobicContact CB-CG 4.32Å; V18-L70 HydrophobicContact CG2-CB 4.29Å; V18-L70 PolarHBondContact N-O 3.41Å; V18-L70 PolarHBondContact O-N 2.83Å
19F98.8Very high97.6Very high8 Ų839.4 Ų39.44%0.03521%0.206CC..EExtended strand (participates in β ladder)trans-90.2157.1176.6-67.2-85000110.9I5 E6 R8 R17 Y27 L67 P69 V263 V264 A267I5-F19 CarbonylContact C-O 3.54Å; I5-F19 WeakPolarHBondContact CA-O 3.44Å; E6-F19 PolarHBondContact N-O 3Å; E6-F19 PolarHBondContact O-N 3.06Å; R8-F19 HydrophobicContact CB-CD2 4.34Å; R8-F19 HydrophobicContact CB-CE2 4.1Å; R8-F19 HydrophobicContact CG-CD2 3.98Å; R8-F19 HydrophobicContact CG-CE2 4.01Å; R17-F19 HydrophobicContact CB-CD2 4.16Å; R17-F19 HydrophobicContact CB-CE2 3.59Å; R17-F19 HydrophobicContact CB-CZ 4.16Å; R17-F19 HydrophobicContact CG-CE2 4.34Å; F19-Y27 HydrophobicContact CB-CD1 4.41Å; F19-L67 HydrophobicContact CD1-CB 4.29Å; F19-L67 HydrophobicContact CD1-CD1 4.37Å; F19-L67 HydrophobicContact CE1-CB 4.36Å; F19-P69 HydrophobicContact CD1-CB 3.75Å; F19-P69 HydrophobicContact CD1-CG 4.2Å; F19-P69 HydrophobicContact CD2-CB 4.38Å; F19-P69 HydrophobicContact CE1-CB 3.72Å; F19-P69 HydrophobicContact CE1-CG 3.67Å; F19-P69 HydrophobicContact CE2-CB 4.35Å; F19-P69 HydrophobicContact CG-CB 4.1Å; F19-P69 HydrophobicContact CZ-CB 4.04Å; F19-P69 HydrophobicContact CZ-CG 3.92Å; F19-V263 HydrophobicContact CE1-CG1 4.12Å; F19-V264 HydrophobicContact CB-CG2 4.25Å; F19-V264 HydrophobicContact CD1-CG2 3.66Å; F19-V264 HydrophobicContact CD2-CG1 4.02Å; F19-V264 HydrophobicContact CD2-CG2 4.2Å; F19-V264 HydrophobicContact CE1-CG2 3.97Å; F19-V264 HydrophobicContact CE2-CG1 4.32Å; F19-V264 HydrophobicContact CE2-CG2 4.47Å; F19-V264 HydrophobicContact CG-CG1 4.32Å; F19-V264 HydrophobicContact CG-CG2 3.77Å; F19-V264 HydrophobicContact CZ-CG2 4.37Å; F19-A267 HydrophobicContact CE2-CB 4.03Å; F19-A267 HydrophobicContact CZ-CB 4.35Å
20F98.8Very high97.7Very high0 Ų039.4 Ų39.40%021%0.206CC..EExtended strand (participates in β ladder)trans-113148.2-176.8-69.2-106.8000111.1I5 Y27 I28 P30 I48 L70 G134 V136I5-F20 HydrophobicContact CG2-CD1 4.2Å; I5-F20 HydrophobicContact CG2-CE1 4.16Å; F20-Y27 CarbonylContact O-C 3.53Å; F20-Y27 VanDerWaalsContact O-CA 3.29Å; F20-Y27 WeakPolarHBondContact O-CA 3.11Å; F20-I28 HydrophobicContact CB-CD1 4.29Å; F20-I28 HydrophobicContact CB-CG1 3.72Å; F20-I28 PolarHBondContact O-N 3.36Å; F20-P30 HydrophobicContact CD1-CB 4.24Å; F20-P30 HydrophobicContact CD2-CB 3.6Å; F20-P30 HydrophobicContact CD2-CG 3.55Å; F20-P30 HydrophobicContact CE1-CB 4.18Å; F20-P30 HydrophobicContact CE2-CB 3.56Å; F20-P30 HydrophobicContact CE2-CG 3.55Å; F20-P30 HydrophobicContact CG-CB 3.95Å; F20-P30 HydrophobicContact CG-CG 4.33Å; F20-P30 HydrophobicContact CZ-CB 3.85Å; F20-P30 HydrophobicContact CZ-CG 4.3Å; F20-I48 HydrophobicContact CE1-CG2 3.98Å; F20-I48 HydrophobicContact CZ-CG2 3.65Å; F20-L70 HydrophobicContact CE2-CD1 4.47Å; F20-L70 HydrophobicContact CE2-CD2 4.23Å; F20-L70 HydrophobicContact CE2-CG 3.87Å; F20-L70 HydrophobicContact CZ-CD1 4.14Å; F20-L70 HydrophobicContact CZ-CD2 4.3Å; F20-L70 HydrophobicContact CZ-CG 4Å; F20-G134 WeakPolarHBondContact CE1-O 3.49Å; F20-V136 HydrophobicContact CD1-CG2 4.15Å; F20-V136 HydrophobicContact CE1-CG2 4.02Å
21K98.6Very high97.7Very high41 Ų4134.8 Ų34.818%0.17819%0.189CC..EExtended strand (participates in β ladder)trans-128.2144.2170.7-64.1175.6-177.9175.80110.5F3 T4 E6 K26 Y27F3-K21 WeakPolarHBondContact CA-O 3.35Å; T4-K21 PolarHBondContact N-O 3.36Å; T4-K21 PolarHBondContact O-N 3.31Å; E6-K21 VanDerWaalsContact OE2-CE 3.27Å; E6-K21 WeakPolarHBondContact OE2-CE 3.02Å; E6-K21 IonicContact OE2-NZ 2.67Å; E6-K21 PolarHBondContact OE2-NZ 3.22Å; K21-K26 CarbonylContact C-O 3.47Å; K21-K26 WeakPolarHBondContact CA-O 3.2Å; K21-Y27 HydrophobicContact CD-CD1 4.39Å; K21-Y27 HydrophobicContact CD-CE1 4.13Å; K21-Y27 WeakPolarHBondContact CE-OH 3.28Å; K21-Y27 HydrophobicContact CG-CD1 3.72Å; K21-Y27 HydrophobicContact CG-CE1 3.93Å; K21-Y27 HydrophobicContact CG-CG 4.42Å; K21-Y27 PolarHBondContact NZ-OH 2.82Å
22N97Very high97.8Very high37 Ų3734.2 Ų34.220%0.19819%0.185CC..  trans-78-177.8169.673.86000111.7S2 D24 G25 K26 I28S2-N22 CarbonylContact O-C 3.59Å; N22-D24 PolarHBondContact O-N 3.13Å; N22-D24 WeakPolarHBondContact OD1-CA 3.39Å; N22-D24 WeakPolarHBondContact OD1-CB 3.48Å; N22-D24 PolarHBondContact OD1-N 3.45Å; N22-G25 PolarHBondContact O-N 3.01Å; N22-G25 PolarHBondContact OD1-N 2.69Å; N22-K26 PolarHBondContact N-O 2.97Å; N22-K26 PolarHBondContact OD1-N 2.86Å; N22-I28 HydrophobicContact CB-CD1 4.25Å; N22-I28 HydrophobicContact CB-CG2 4Å
23A95.6Very high97.8Very high65 Ų6533.5 Ų33.554%0.53718%0.181SC..THydrogen-bonded Turntrans-62-23.5-179.300000114.2S2 G25S2-A23 WeakPolarHBondContact O-CA 3.27Å; S2-A23 PolarHBondContact O-N 2.84Å; S2-A23 WeakPolarHBondContact OG-CB 3.43Å; A23-G25 VanDerWaalsContact C-N 3.26Å
24D95.6Very high97.9Very high124 Ų12432.7 Ų32.766%0.66318%0.176SC*.THydrogen-bonded Turntrans-85.71.9176.4-56.2-34.8000112.4N22 K26N22-D24 PolarHBondContact O-N 3.13Å; N22-D24 WeakPolarHBondContact OD1-CA 3.39Å; N22-D24 WeakPolarHBondContact OD1-CB 3.48Å; N22-D24 PolarHBondContact OD1-N 3.45Å; D24-K26 VanDerWaalsContact C-N 3.27Å; D24-K26 HydrophobicContact CB-CG 4.3Å; D24-K26 PolarHBondContact O-N 2.72Å
25G96.2Very high98Very high41 Ų4129.4 Ų29.442%0.42316%0.164SC..SBendtrans75.710-176.600000114.5N22 A23N22-G25 PolarHBondContact O-N 3.01Å; N22-G25 PolarHBondContact OD1-N 2.69Å; A23-G25 VanDerWaalsContact C-N 3.26Å
26K97Very high98.1Very high115 Ų11527.2 Ų27.250%0.515%0.152SC..  trans-79.2136.1176.3-62.8178-177.7169.80110K21 N22 D24K21-K26 CarbonylContact C-O 3.47Å; K21-K26 WeakPolarHBondContact CA-O 3.2Å; N22-K26 PolarHBondContact N-O 2.97Å; N22-K26 PolarHBondContact OD1-N 2.86Å; D24-K26 VanDerWaalsContact C-N 3.27Å; D24-K26 HydrophobicContact CB-CG 4.3Å; D24-K26 PolarHBondContact O-N 2.72Å
27Y98.6Very high98.1Very high28 Ų2828.7 Ų28.711%0.1116%0.158CC..EExtended strand (participates in β ladder)trans-63.4139.8173-66.9-70.1000110.9E6 F19 F20 K21 T246 E261 V264E6-Y27 HydrophobicContact CB-CE1 4.33Å; E6-Y27 PolarHBondContact OE1-OH 3.36Å; E6-Y27 VanDerWaalsContact OE1-OH 3.13Å; E6-Y27 PolarHBondContact OE2-OH 3.08Å; F19-Y27 HydrophobicContact CB-CD1 4.41Å; F20-Y27 CarbonylContact O-C 3.53Å; F20-Y27 VanDerWaalsContact O-CA 3.29Å; F20-Y27 WeakPolarHBondContact O-CA 3.11Å; K21-Y27 HydrophobicContact CD-CD1 4.39Å; K21-Y27 HydrophobicContact CD-CE1 4.13Å; K21-Y27 WeakPolarHBondContact CE-OH 3.28Å; K21-Y27 HydrophobicContact CG-CD1 3.72Å; K21-Y27 HydrophobicContact CG-CE1 3.93Å; K21-Y27 HydrophobicContact CG-CG 4.42Å; K21-Y27 PolarHBondContact NZ-OH 2.82Å; Y27-T246 WeakPolarHBondContact O-CG2 3.24Å; Y27-T246 PolarHBondContact O-OG1 2.88Å; Y27-E261 HydrophobicContact CD2-CB 4.27Å; Y27-E261 HydrophobicContact CE2-CB 4.2Å; Y27-E261 HydrophobicContact CE2-CG 4.1Å; Y27-V264 HydrophobicContact CD1-CG2 3.66Å; Y27-V264 HydrophobicContact CD2-CG2 4.15Å; Y27-V264 HydrophobicContact CE1-CB 4.14Å; Y27-V264 HydrophobicContact CE1-CG1 3.85Å; Y27-V264 HydrophobicContact CE1-CG2 3.67Å; Y27-V264 HydrophobicContact CE2-CB 4.3Å; Y27-V264 HydrophobicContact CE2-CG2 4.19Å; Y27-V264 HydrophobicContact CG-CG2 3.89Å
28I98.6Very high98Very high5 Ų528.2 Ų28.23%0.02616%0.164CC..EExtended strand (participates in β ladder)trans-138.8154.9-177.361.2167.6000110.1F3 F20 N22 D33 V34F3-I28 HydrophobicContact CD1-CD1 3.65Å; F3-I28 HydrophobicContact CE1-CD1 3.79Å; F20-I28 HydrophobicContact CB-CD1 4.29Å; F20-I28 HydrophobicContact CB-CG1 3.72Å; F20-I28 PolarHBondContact O-N 3.36Å; N22-I28 HydrophobicContact CB-CD1 4.25Å; N22-I28 HydrophobicContact CB-CG2 4Å; I28-D33 HydrophobicContact CB-CB 3.64Å; I28-D33 HydrophobicContact CG2-CB 4.08Å; I28-V34 HydrophobicContact CD1-CG2 3.86Å
29S98.8Very high98Very high0 Ų031.4 Ų31.40%018%0.181CC..  trans-79.2125.6167.2164.30000110.5F31 H32 D33 L67 N68S29-F31 PolarHBondContact O-N 2.71Å; S29-F31 PolarHBondContact OG-N 3.46Å; S29-F31 VanDerWaalsContact OG-N 3.14Å; S29-H32 PolarHBondContact O-N 3.09Å; S29-H32 PolarHBondContact OG-CD2 3.02Å; S29-H32 PolarHBondContact OG-N 2.69Å; S29-D33 PolarHBondContact N-OD2 2.82Å; S29-D33 WeakPolarHBondContact O-CB 3.44Å; S29-D33 PolarHBondContact O-N 2.98Å; S29-L67 WeakPolarHBondContact CA-O 3.4Å; S29-N68 WeakPolarHBondContact CB-OD1 3.37Å; S29-N68 PolarHBondContact OG-OD1 2.95Å
30P98.8Very high98Very high0 Ų037.2 Ų37.20%021%0.209CC..THydrogen-bonded Turntrans-67.1-22.1172.630.6-35.3000112.1F20 I48 I61 L67 N68 P99F20-P30 HydrophobicContact CD1-CB 4.24Å; F20-P30 HydrophobicContact CD2-CB 3.6Å; F20-P30 HydrophobicContact CD2-CG 3.55Å; F20-P30 HydrophobicContact CE1-CB 4.18Å; F20-P30 HydrophobicContact CE2-CB 3.56Å; F20-P30 HydrophobicContact CE2-CG 3.55Å; F20-P30 HydrophobicContact CG-CB 3.95Å; F20-P30 HydrophobicContact CG-CG 4.33Å; F20-P30 HydrophobicContact CZ-CB 3.85Å; F20-P30 HydrophobicContact CZ-CG 4.3Å; P30-I48 HydrophobicContact CB-CD1 4.23Å; P30-I48 HydrophobicContact CB-CG1 4.25Å; P30-I48 HydrophobicContact CB-CG2 4.34Å; P30-I61 HydrophobicContact CG-CG1 4.25Å; P30-L67 WeakPolarHBondContact CD-O 3.08Å; P30-N68 VanDerWaalsContact CD-O 3.29Å; P30-N68 WeakPolarHBondContact CD-O 3.42Å; P30-N68 HydrophobicContact CG-CB 4.46Å; P30-N68 WeakPolarHBondContact CG-O 3.49Å; P30-P99 VanDerWaalsContact O-CB 3.22Å; P30-P99 WeakPolarHBondContact O-CB 3.33Å
31F98.9Very high97.9Very high0 Ų041.5 Ų41.50%024%0.244CC..THydrogen-bonded Turntrans-76.3-42.7175.9-167.4178000110.8S29 I61 T63 N68 Q100 T101 W102 P120 W228 L231S29-F31 PolarHBondContact O-N 2.71Å; S29-F31 PolarHBondContact OG-N 3.46Å; S29-F31 VanDerWaalsContact OG-N 3.14Å; F31-I61 HydrophobicContact CB-CG2 3.9Å; F31-I61 HydrophobicContact CD1-CG2 4.36Å; F31-I61 HydrophobicContact CG-CG2 4.31Å; F31-T63 HydrophobicContact CD1-CG2 4.04Å; F31-T63 HydrophobicContact CE1-CG2 3.82Å; F31-N68 HydrophobicContact CB-CB 3.95Å; F31-Q100 PolarHBondContact O-N 3.5Å; F31-T101 WeakPolarHBondContact CE2-O 3.38Å; F31-W102 HydrophobicContact CZ-CB 4.46Å; F31-P120 HydrophobicContact CD1-CG 4.43Å; F31-P120 HydrophobicContact CD2-CB 4.44Å; F31-P120 HydrophobicContact CD2-CG 3.71Å; F31-P120 HydrophobicContact CE1-CG 4.29Å; F31-P120 HydrophobicContact CE2-CB 4.28Å; F31-P120 HydrophobicContact CE2-CG 3.65Å; F31-P120 HydrophobicContact CG-CG 4.17Å; F31-P120 HydrophobicContact CZ-CG 3.92Å; F31-W228 AromaticContact CE2-CD1 3.82Å; F31-L231 HydrophobicContact CZ-CD2 4.35Å
32H98.8Very high97.9Very high0 Ų044 Ų440%026%0.259CS..THydrogen-bonded Turntrans-112.7-33.8-164.5-54.2-36.7000115.2S29 N68 Q100 W228 I232 N242 C243 N245 V248S29-H32 PolarHBondContact O-N 3.09Å; S29-H32 PolarHBondContact OG-CD2 3.02Å; S29-H32 PolarHBondContact OG-N 2.69Å; H32-N68 PolarHBondContact CD2-OD1 2.98Å; H32-N68 PolarHBondContact NE2-OD1 3.47Å; H32-Q100 WeakPolarHBondContact O-CG 3.36Å; H32-Q100 PolarHBondContact O-NE2 3.32Å; H32-W228 HydrophobicContact CB-CZ2 4.45Å; H32-W228 AromaticContact ND1-CD1 3.98Å; H32-W228 AromaticContact ND1-NE1 3.2Å; H32-W228 PolarHBondContact ND1-NE1 3.21Å; H32-W228 VanDerWaalsContact ND1-NE1 3.2Å; H32-I232 HydrophobicContact CB-CD1 4.21Å; H32-N242 PolarHBondContact NE2-O 2.83Å; H32-C243 WeakPolarHBondContact NE2-CA 3.41Å; H32-N245 HydrophobicContact CB-CB 3.84Å; H32-V248 WeakPolarHBondContact O-CG2 3.37Å
33D98.6Very high97.9Very high8 Ų843.9 Ų43.94%0.04326%0.259CS..THydrogen-bonded Turntrans-97-20.6-168.9-73.4-47.8000113.1I28 S29 P35 N245 T246 S247I28-D33 HydrophobicContact CB-CB 3.64Å; I28-D33 HydrophobicContact CG2-CB 4.08Å; S29-D33 PolarHBondContact N-OD2 2.82Å; S29-D33 WeakPolarHBondContact O-CB 3.44Å; S29-D33 PolarHBondContact O-N 2.98Å; D33-P35 WeakPolarHBondContact O-CD 3.3Å; D33-N245 WeakPolarHBondContact OD1-CB 3.41Å; D33-T246 PolarHBondContact OD1-N 2.7Å; D33-T246 PolarHBondContact OD2-N 2.88Å; D33-T246 PolarHBondContact OD2-OG1 3.3Å; D33-S247 WeakPolarHBondContact CB-OG 3.42Å; D33-S247 VanDerWaalsContact CG-OG 3.31Å; D33-S247 WeakPolarHBondContact OD1-CB 3.4Å; D33-S247 PolarHBondContact OD1-N 3.13Å; D33-S247 PolarHBondContact OD1-OG 3.21Å
34V98.6Very high98.1Very high0 Ų042 Ų420%024%0.239CC..SBendtrans-74.7121.1172-178.50000108.2F3 I28 I36 H46 I48 P99 Q100 V136F3-V34 HydrophobicContact CD1-CG2 4.35Å; F3-V34 HydrophobicContact CE1-CG1 4.34Å; F3-V34 HydrophobicContact CE1-CG2 4.03Å; F3-V34 HydrophobicContact CE2-CG1 4.35Å; F3-V34 HydrophobicContact CZ-CG1 3.95Å; F3-V34 HydrophobicContact CZ-CG2 4.47Å; I28-V34 HydrophobicContact CD1-CG2 3.86Å; V34-I36 PolarHBondContact O-N 3.01Å; V34-H46 HydrophobicContact CG1-CB 3.99Å; V34-I48 HydrophobicContact CB-CD1 4.26Å; V34-I48 HydrophobicContact CG1-CD1 4.16Å; V34-I48 HydrophobicContact CG2-CD1 4.02Å; V34-P99 HydrophobicContact CB-CB 3.84Å; V34-P99 HydrophobicContact CB-CG 3.92Å; V34-P99 HydrophobicContact CG1-CB 4.22Å; V34-P99 HydrophobicContact CG1-CG 3.72Å; V34-P99 WeakPolarHBondContact O-CB 3.12Å; V34-Q100 WeakPolarHBondContact O-CG 3.32Å; V34-V136 HydrophobicContact CG1-CG1 3.94Å
35P98.2Very high98.2Very high40 Ų4036 Ų3626%0.2621%0.208SC..  trans-61.6138.4-179-2334000111.4M1 D33 Y37 H46M1-P35 HydrophobicContact CE-CG 4.16Å; M1-P35 HydrophobicContact SD-CG 4.34Å; D33-P35 WeakPolarHBondContact O-CD 3.3Å; P35-Y37 VanDerWaalsContact C-N 3.3Å; P35-Y37 PolarHBondContact O-N 3.2Å; P35-H46 PolarHBondContact O-ND1 3.29Å
36I98.5Very high98.4Very high5 Ų534.3 Ų34.33%0.02619%0.189CC..SBendtrans-55.1-44175.2179.2164.4000112.5V34 F45 H46 I98 Q100 T101 V221 H225V34-I36 PolarHBondContact O-N 3.01Å; I36-F45 HydrophobicContact CD1-CD1 4.21Å; I36-F45 HydrophobicContact CD1-CE1 4.19Å; I36-F45 HydrophobicContact CG1-CD1 3.67Å; I36-F45 HydrophobicContact CG1-CE1 4.07Å; I36-F45 CarbonylContact O-C 3.59Å; I36-F45 VanDerWaalsContact O-CA 3.27Å; I36-F45 WeakPolarHBondContact O-CA 3.4Å; I36-H46 PolarHBondContact O-N 2.95Å; I36-I98 HydrophobicContact CD1-CG2 4.34Å; I36-I98 HydrophobicContact CG1-CG2 3.95Å; I36-Q100 HydrophobicContact CB-CB 4.2Å; I36-T101 HydrophobicContact CD1-CG2 3.93Å; I36-V221 HydrophobicContact CD1-CG1 4.14Å; I36-H225 HydrophobicContact CD1-CB 3.6Å
37Y98.6Very high98.4Very high38 Ų3828.9 Ų28.915%0.14917%0.165CC..EExtended strand (participates in β ladder)trans-95.7131.1-177.8-65.3-69.6000111.9P35 E40 F45 H46 K222P35-Y37 VanDerWaalsContact C-N 3.3Å; P35-Y37 PolarHBondContact O-N 3.2Å; Y37-E40 HydrophobicContact CD1-CB 4.17Å; Y37-E40 HydrophobicContact CD1-CG 4.29Å; Y37-E40 HydrophobicContact CD2-CB 4Å; Y37-E40 HydrophobicContact CD2-CG 3.81Å; Y37-E40 HydrophobicContact CE1-CG 4.35Å; Y37-E40 HydrophobicContact CE2-CG 3.93Å; Y37-E40 HydrophobicContact CG-CB 3.8Å; Y37-E40 HydrophobicContact CG-CG 4.03Å; Y37-F45 AromaticContact CD1-CD1 4Å; Y37-F45 HydrophobicContact CD1-CD1 4Å; Y37-F45 AromaticContact CD1-CE1 3.85Å; Y37-F45 HydrophobicContact CD1-CE1 3.85Å; Y37-F45 HydrophobicContact CD1-CZ 4.45Å; Y37-F45 AromaticContact CE1-CD1 3.91Å; Y37-F45 HydrophobicContact CE1-CD1 3.91Å; Y37-F45 AromaticContact CE1-CE1 3.28Å; Y37-F45 HydrophobicContact CE1-CE1 3.28Å; Y37-F45 AromaticContact CE1-CZ 3.73Å; Y37-F45 HydrophobicContact CE1-CZ 3.73Å; Y37-F45 AromaticContact CZ-CE1 3.94Å; Y37-H46 PolarHBondContact O-CE1 3.28Å; Y37-H46 PolarHBondContact O-ND1 2.85Å; Y37-K222 WeakPolarHBondContact OH-CE 3.16Å
38A97.9Very high98.5Very high37 Ų3727.5 Ų27.531%0.30616%0.16SC..EExtended strand (participates in β ladder)trans-86.5-31.816100000111.4I44 H46 K138A38-I44 HydrophobicContact CB-CG2 4.07Å; A38-I44 PolarHBondContact N-O 3.4Å; A38-H46 VanDerWaalsContact CA-CE1 3.48Å; A38-H46 WeakPolarHBondContact CA-CE1 3.32Å; A38-K138 HydrophobicContact CB-CB 4.24Å; A38-K138 HydrophobicContact CB-CD 3.99Å; A38-K138 HydrophobicContact CB-CG 3.7Å
39N98.2Very high98.5Very high67 Ų6727.3 Ų27.336%0.35816%0.158SC..EExtended strand (participates in β ladder)trans-152.2107168.8176.6-11.7000108.6A41 D42 N43 I44N39-A41 PolarHBondContact OD1-N 2.93Å; N39-A41 VanDerWaalsContact OD1-N 3.12Å; N39-D42 PolarHBondContact ND2-OD2 2.97Å; N39-D42 PolarHBondContact OD1-N 2.87Å; N39-N43 PolarHBondContact O-N 2.86Å; N39-I44 HydrophobicContact CB-CB 4.14Å; N39-I44 HydrophobicContact CB-CG1 4.43Å; N39-I44 PolarHBondContact N-O 3.02Å; N39-I44 VanDerWaalsContact N-O 3.09Å; N39-I44 PolarHBondContact O-N 3.01Å
40E97.6Very high98.5Very high131 Ų13127.7 Ų27.761%0.61216%0.16SC*.THydrogen-bonded Turntrans-68.6-36.8-175.5-175.1171.8-16500112.8Y37 D42 N43Y37-E40 HydrophobicContact CD1-CB 4.17Å; Y37-E40 HydrophobicContact CD1-CG 4.29Å; Y37-E40 HydrophobicContact CD2-CB 4Å; Y37-E40 HydrophobicContact CD2-CG 3.81Å; Y37-E40 HydrophobicContact CE1-CG 4.35Å; Y37-E40 HydrophobicContact CE2-CG 3.93Å; Y37-E40 HydrophobicContact CG-CB 3.8Å; Y37-E40 HydrophobicContact CG-CG 4.03Å; E40-D42 PolarHBondContact O-N 3.37Å; E40-N43 PolarHBondContact O-N 3.15Å; E40-N43 VanDerWaalsContact O-N 3.14Å
41A97.8Very high98.5Very high89 Ų8927.7 Ų27.774%0.73616%0.16SC*.THydrogen-bonded Turntrans-60.7-34.9-178.400000112.1N39N39-A41 PolarHBondContact OD1-N 2.93Å; N39-A41 VanDerWaalsContact OD1-N 3.12Å
42D97.5Very high98.5Very high93 Ų9328.2 Ų28.250%0.49716%0.164SC..THydrogen-bonded Turntrans-992.3-178.4-64.2-44000113.3N39 E40 I44N39-D42 PolarHBondContact ND2-OD2 2.97Å; N39-D42 PolarHBondContact OD1-N 2.87Å; E40-D42 PolarHBondContact O-N 3.37Å; D42-I44 VanDerWaalsContact C-N 3.27Å; D42-I44 HydrophobicContact CB-CG1 3.89Å; D42-I44 PolarHBondContact O-N 3.47Å
43N98.4Very high98.5Very high35 Ų3529.2 Ų29.219%0.18717%0.168CC..THydrogen-bonded Turntrans49.847-169.5-56.9-91.4000111.9N39 E40 F45 I218 K222N39-N43 PolarHBondContact O-N 2.86Å; E40-N43 PolarHBondContact O-N 3.15Å; E40-N43 VanDerWaalsContact O-N 3.14Å; N43-F45 HydrophobicContact CB-CE2 3.98Å; N43-F45 HydrophobicContact CB-CZ 4.26Å; N43-F45 VanDerWaalsContact O-CD2 3.24Å; N43-F45 WeakPolarHBondContact O-CD2 3.41Å; N43-F45 WeakPolarHBondContact O-CE2 3.16Å; N43-I218 HydrophobicContact CB-CD1 3.96Å; N43-K222 WeakPolarHBondContact OD1-CE 3.24Å; N43-K222 PolarHBondContact OD1-NZ 3.38Å
44I98.8Very high98.5Very high25 Ų2535.8 Ų35.813%0.12819%0.192CC..EExtended strand (participates in β ladder)trans-92.9121.6169.1-55.7-58.2000108.1A38 N39 D42 K138 K140 T162A38-I44 HydrophobicContact CB-CG2 4.07Å; A38-I44 PolarHBondContact N-O 3.4Å; N39-I44 HydrophobicContact CB-CB 4.14Å; N39-I44 HydrophobicContact CB-CG1 4.43Å; N39-I44 PolarHBondContact N-O 3.02Å; N39-I44 VanDerWaalsContact N-O 3.09Å; N39-I44 PolarHBondContact O-N 3.01Å; D42-I44 VanDerWaalsContact C-N 3.27Å; D42-I44 HydrophobicContact CB-CG1 3.89Å; D42-I44 PolarHBondContact O-N 3.47Å; I44-K138 HydrophobicContact CG2-CB 4.01Å; I44-K140 HydrophobicContact CD1-CB 4.07Å; I44-K140 HydrophobicContact CD1-CG 4.4Å; I44-T162 HydrophobicContact CD1-CG2 3.94Å; I44-T162 HydrophobicContact CG2-CG2 3.75Å
45F98.9Very high98.5Very high0 Ų038 Ų380%021%0.205CC..EExtended strand (participates in β ladder)trans-99.3152.2-175.7-60.3-89.5000110.6I36 Y37 N43 I98 K138 V139 V141 I218 V221I36-F45 HydrophobicContact CD1-CD1 4.21Å; I36-F45 HydrophobicContact CD1-CE1 4.19Å; I36-F45 HydrophobicContact CG1-CD1 3.67Å; I36-F45 HydrophobicContact CG1-CE1 4.07Å; I36-F45 CarbonylContact O-C 3.59Å; I36-F45 VanDerWaalsContact O-CA 3.27Å; I36-F45 WeakPolarHBondContact O-CA 3.4Å; Y37-F45 AromaticContact CD1-CD1 4Å; Y37-F45 HydrophobicContact CD1-CD1 4Å; Y37-F45 AromaticContact CD1-CE1 3.85Å; Y37-F45 HydrophobicContact CD1-CE1 3.85Å; Y37-F45 HydrophobicContact CD1-CZ 4.45Å; Y37-F45 AromaticContact CE1-CD1 3.91Å; Y37-F45 HydrophobicContact CE1-CD1 3.91Å; Y37-F45 AromaticContact CE1-CE1 3.28Å; Y37-F45 HydrophobicContact CE1-CE1 3.28Å; Y37-F45 AromaticContact CE1-CZ 3.73Å; Y37-F45 HydrophobicContact CE1-CZ 3.73Å; Y37-F45 AromaticContact CZ-CE1 3.94Å; N43-F45 HydrophobicContact CB-CE2 3.98Å; N43-F45 HydrophobicContact CB-CZ 4.26Å; N43-F45 VanDerWaalsContact O-CD2 3.24Å; N43-F45 WeakPolarHBondContact O-CD2 3.41Å; N43-F45 WeakPolarHBondContact O-CE2 3.16Å; F45-I98 HydrophobicContact CB-CD1 4.46Å; F45-I98 HydrophobicContact CB-CG2 4.41Å; F45-I98 HydrophobicContact CD1-CG2 4.39Å; F45-I98 HydrophobicContact CG-CD1 4.47Å; F45-K138 CarbonylContact O-C 3.45Å; F45-K138 WeakPolarHBondContact O-CA 3.18Å; F45-V139 HydrophobicContact CB-CG2 4.1Å; F45-V139 PolarHBondContact N-O 2.98Å; F45-V139 VanDerWaalsContact N-O 3.1Å; F45-V139 PolarHBondContact O-N 2.8Å; F45-V141 HydrophobicContact CD2-CG2 3.57Å; F45-V141 HydrophobicContact CE2-CG2 3.66Å; F45-I218 HydrophobicContact CE2-CG1 4.32Å; F45-V221 HydrophobicContact CD1-CG1 3.98Å; F45-V221 HydrophobicContact CE1-CG1 3.57Å; F45-V221 HydrophobicContact CZ-CG1 4.02Å
46H98.9Very high98.5Very high5 Ų536.7 Ų36.72%0.02320%0.196CC..EExtended strand (participates in β ladder)trans-76.1150.8157.1-68.2114.4000109.1V34 P35 I36 Y37 A38 P99 V136 I137V34-H46 HydrophobicContact CG1-CB 3.99Å; P35-H46 PolarHBondContact O-ND1 3.29Å; I36-H46 PolarHBondContact O-N 2.95Å; Y37-H46 PolarHBondContact O-CE1 3.28Å; Y37-H46 PolarHBondContact O-ND1 2.85Å; A38-H46 VanDerWaalsContact CA-CE1 3.48Å; A38-H46 WeakPolarHBondContact CA-CE1 3.32Å; H46-P99 HydrophobicContact CB-CG 4.13Å; H46-P99 VanDerWaalsContact O-CD 3.23Å; H46-P99 WeakPolarHBondContact O-CD 3.45Å; H46-V136 HydrophobicContact CB-CG1 4.17Å; H46-I137 CarbonylContact C-O 3.59Å; H46-I137 VanDerWaalsContact CA-O 3.31Å; H46-I137 WeakPolarHBondContact CA-O 3.33Å
47A98.8Very high98.5Very high0 Ų037 Ų370%020%0.2CC..EExtended strand (participates in β ladder)trans-136.9141.8168.300000109.5A97 I123 V136 I137 V139A47-A97 WeakPolarHBondContact CA-O 3.5Å; A47-I123 HydrophobicContact CB-CD1 4.21Å; A47-I123 HydrophobicContact CB-CG1 4.14Å; A47-V136 CarbonylContact O-C 3.59Å; A47-V136 WeakPolarHBondContact O-CA 3.19Å; A47-I137 HydrophobicContact CB-CG1 4.04Å; A47-I137 PolarHBondContact N-O 3.45Å; A47-I137 PolarHBondContact O-N 2.77Å; A47-V139 HydrophobicContact CB-CG1 3.95Å; A47-V139 HydrophobicContact CB-CG2 3.97Å
48I98.9Very high98.5Very high0 Ų037 Ų370%020%0.2CC..EExtended strand (participates in β ladder)trans-93.2119.5174.9-48.8-58000107.4F20 P30 V34 E50 I61 L70 G96 A97 P99 V136F20-I48 HydrophobicContact CE1-CG2 3.98Å; F20-I48 HydrophobicContact CZ-CG2 3.65Å; P30-I48 HydrophobicContact CB-CD1 4.23Å; P30-I48 HydrophobicContact CB-CG1 4.25Å; P30-I48 HydrophobicContact CB-CG2 4.34Å; V34-I48 HydrophobicContact CB-CD1 4.26Å; V34-I48 HydrophobicContact CG1-CD1 4.16Å; V34-I48 HydrophobicContact CG2-CD1 4.02Å; I48-E50 PolarHBondContact O-N 2.91Å; I48-I61 HydrophobicContact CB-CD1 4.34Å; I48-I61 HydrophobicContact CG1-CD1 4.3Å; I48-I61 HydrophobicContact CG2-CD1 4.45Å; I48-L70 HydrophobicContact CG2-CD2 4.36Å; I48-G96 VanDerWaalsContact O-CA 3.3Å; I48-G96 WeakPolarHBondContact O-CA 3.24Å; I48-A97 PolarHBondContact N-O 2.91Å; I48-A97 PolarHBondContact O-N 3.47Å; I48-A97 VanDerWaalsContact O-N 3.1Å; I48-P99 HydrophobicContact CG1-CB 4.35Å; I48-V136 HydrophobicContact CD1-CB 4.43Å; I48-V136 HydrophobicContact CD1-CG1 4.12Å; I48-V136 HydrophobicContact CD1-CG2 3.7Å
49V98.9Very high98.6Very high0 Ų035.5 Ų35.50%019%0.187CC..EExtended strand (participates in β ladder)trans-81.1116.2174.6179.20000108.9N94 C131 S132 G134 E135 I137V49-N94 HydrophobicContact CG1-CB 4.27Å; V49-C131 HydrophobicContact CB-CB 4.31Å; V49-C131 HydrophobicContact CG1-CB 3.85Å; V49-C131 HydrophobicContact CG2-CB 3.85Å; V49-S132 WeakPolarHBondContact CG1-O 3.35Å; V49-G134 WeakPolarHBondContact O-CA 3.4Å; V49-G134 PolarHBondContact O-N 2.87Å; V49-E135 HydrophobicContact CB-CB 4.33Å; V49-E135 HydrophobicContact CG2-CB 4.36Å; V49-E135 PolarHBondContact N-O 3.37Å; V49-I137 HydrophobicContact CG2-CD1 3.82Å; V49-I137 HydrophobicContact CG2-CG1 3.96Å; V49-I137 HydrophobicContact CG2-CG2 4.2Å
50E98.9Very high98.6Very high9 Ų934.3 Ų34.34%0.04218%0.179CC..EExtended strand (participates in β ladder)trans-95.9-47179.1-59.2178.8139.100111I48 M59 E60 I61 L70 Y95 G96 R133I48-E50 PolarHBondContact O-N 2.91Å; E50-M59 WeakPolarHBondContact O-CB 3.48Å; E50-E60 WeakPolarHBondContact OE1-CA 3.35Å; E50-I61 VanDerWaalsContact OE1-CG1 3.28Å; E50-I61 WeakPolarHBondContact OE1-CG1 3.37Å; E50-I61 PolarHBondContact OE1-N 2.82Å; E50-L70 HydrophobicContact CG-CD2 4.02Å; E50-Y95 PolarHBondContact N-O 3.08Å; E50-G96 WeakPolarHBondContact OE2-CA 3.37Å; E50-R133 WeakPolarHBondContact O-CD 3.11Å; E50-R133 WeakPolarHBondContact O-CG 3.17Å
51V98.9Very high98.6Very high0 Ų028.2 Ų28.20%015%0.151CC..EExtended strand (participates in β ladder)trans-124.1110.3-175.3-169.80000110T55 M59 Y91 Y95V51-T55 WeakPolarHBondContact CG1-OG1 3.42Å; V51-M59 HydrophobicContact CG2-CB 4.07Å; V51-M59 WeakPolarHBondContact CG2-O 3.06Å; V51-Y91 HydrophobicContact CB-CD2 4.3Å; V51-Y91 HydrophobicContact CB-CE2 4.42Å; V51-Y91 HydrophobicContact CB-CG 4.37Å; V51-Y91 HydrophobicContact CG1-CD1 4.49Å; V51-Y91 HydrophobicContact CG1-CD2 3.47Å; V51-Y91 VanDerWaalsContact CG1-CD2 3.47Å; V51-Y91 HydrophobicContact CG1-CE2 3.81Å; V51-Y91 HydrophobicContact CG1-CG 3.84Å; V51-Y91 HydrophobicContact CG2-CE2 4.32Å; V51-Y95 PolarHBondContact N-O 3.32Å; V51-Y95 PolarHBondContact O-N 2.99Å
52P98.9Very high98.7Very high11 Ų1124.1 Ų24.17%0.07112%0.117CC..  trans-58.6145.4171.7-28.237.9000112.6W54 T55 V130 C131 R133P52-W54 PolarHBondContact O-N 3.41Å; P52-T55 HydrophobicContact CB-CG2 3.9Å; P52-T55 WeakPolarHBondContact O-CB 3.33Å; P52-T55 PolarHBondContact O-N 2.91Å; P52-T55 PolarHBondContact O-OG1 3.08Å; P52-V130 HydrophobicContact CB-CG1 4.08Å; P52-C131 VanDerWaalsContact CB-O 3.24Å; P52-C131 WeakPolarHBondContact CB-O 3.47Å; P52-C131 WeakPolarHBondContact CG-O 3.29Å; P52-R133 HydrophobicContact CG-CB 4.17Å
53R98.9Very high98.7Very high21 Ų2120.2 Ų20.28%0.07910%0.096CC..THydrogen-bonded Turntrans-53.9140.3175.2-169.7169.761-114.52.4112T55 I92 W93 N94 G127 N128 V130R53-T55 PolarHBondContact O-N 3.14Å; R53-I92 WeakPolarHBondContact CD-O 3.35Å; R53-W93 WeakPolarHBondContact CA-O 3.39Å; R53-W93 VanDerWaalsContact CB-C 3.48Å; R53-W93 WeakPolarHBondContact CB-O 3.48Å; R53-W93 PolarHBondContact N-O 2.77Å; R53-N94 PolarHBondContact N-OD1 3.47Å; R53-N94 VanDerWaalsContact N-OD1 3.16Å; R53-G127 PolarHBondContact NH1-O 3.02Å; R53-N128 PolarHBondContact NH2-O 3.29Å; R53-V130 HydrophobicContact CB-CG1 4.46Å; R53-V130 HydrophobicContact CB-CG2 4.47Å
54W98.8Very high98.7Very high145 Ų14523.5 Ų23.555%0.54911%0.109SC..THydrogen-bonded Turntrans67.113.3-178.4-51.7-42.4000115.9P52 K89 Y91 V130P52-W54 PolarHBondContact O-N 3.41Å; W54-K89 HydrophobicContact CB-CG 4.24Å; W54-Y91 WeakPolarHBondContact CA-O 3.47Å; W54-Y91 PolarHBondContact N-O 3.44Å; W54-V130 HydrophobicContact CE3-CG2 4.09Å; W54-V130 HydrophobicContact CZ3-CG2 3.95Å
55T98.7Very high98.7Very high47 Ų4724 Ų2429%0.28811%0.112SC..  trans-98.7163.1169.472.60000111.1V51 P52 R53 G90 Y91V51-T55 WeakPolarHBondContact CG1-OG1 3.42Å; P52-T55 HydrophobicContact CB-CG2 3.9Å; P52-T55 WeakPolarHBondContact O-CB 3.33Å; P52-T55 PolarHBondContact O-N 2.91Å; P52-T55 PolarHBondContact O-OG1 3.08Å; R53-T55 PolarHBondContact O-N 3.14Å; T55-G90 WeakPolarHBondContact O-CA 3.14Å; T55-Y91 PolarHBondContact O-N 2.94Å
56N98.6Very high98.7Very high13 Ų1326.6 Ų26.67%0.0713%0.129CC..  trans-114.5-23.6-172.2-65.694.2000113.5K58 Y81 V82 N84 K89 G90 V280N56-K58 PolarHBondContact O-N 3.41Å; N56-K58 VanDerWaalsContact O-N 3.17Å; N56-Y81 HydrophobicContact CB-CD1 4.2Å; N56-Y81 CarbonylContact O-C 3.53Å; N56-Y81 VanDerWaalsContact O-CA 3.23Å; N56-Y81 WeakPolarHBondContact O-CA 3.32Å; N56-V82 PolarHBondContact ND2-O 3.3Å; N56-V82 PolarHBondContact O-N 3.42Å; N56-N84 PolarHBondContact ND2-OD1 3.24Å; N56-K89 PolarHBondContact OD1-NZ 3.09Å; N56-G90 WeakPolarHBondContact ND2-CA 3.45Å; N56-V280 HydrophobicContact CB-CG1 3.4Å; N56-V280 VanDerWaalsContact CB-CG1 3.4Å
57A98.6Very high98.7Very high12 Ų1226.4 Ų26.410%0.09913%0.128CC..BIsolated β-bridgetrans-63.9117.6-177.200000109.7M59 Y81A57-M59 VanDerWaalsContact C-N 3.33Å; A57-M59 HydrophobicContact CB-CG 4.28Å; A57-M59 HydrophobicContact CB-SD 4.49Å; A57-M59 PolarHBondContact O-N 2.9Å; A57-Y81 HydrophobicContact CB-CD1 4.09Å; A57-Y81 HydrophobicContact CB-CE1 3.94Å
58K98.3Very high98.7Very high37 Ų3726.4 Ų26.416%0.16113%0.128CC..  trans-75.192.4175.4-176.1175.2-179.3-840108.2N56 E60 Q72 D73 R80 V82N56-K58 PolarHBondContact O-N 3.41Å; N56-K58 VanDerWaalsContact O-N 3.17Å; K58-E60 IonicContact NZ-OE2 2.65Å; K58-E60 PolarHBondContact NZ-OE2 2.88Å; K58-Q72 CarbonylContact O-C 3.53Å; K58-Q72 WeakPolarHBondContact O-CA 3.41Å; K58-Q72 WeakPolarHBondContact O-CG 3.46Å; K58-D73 HydrophobicContact CB-CB 4.23Å; K58-D73 HydrophobicContact CD-CB 3.97Å; K58-D73 WeakPolarHBondContact CD-OD2 3.28Å; K58-D73 HydrophobicContact CG-CB 4.01Å; K58-D73 IonicContact NZ-OD2 3.97Å; K58-D73 PolarHBondContact NZ-OD2 3Å; K58-D73 PolarHBondContact O-N 3.12Å; K58-R80 HydrophobicContact CB-CB 4.41Å; K58-R80 HydrophobicContact CB-CG 4.37Å; K58-R80 VanDerWaalsContact CD-NH1 3.29Å; K58-R80 VanDerWaalsContact CE-NH1 3.32Å; K58-R80 PolarHBondContact N-O 2.85Å; K58-R80 VanDerWaalsContact N-O 3.11Å; K58-V82 HydrophobicContact CB-CG2 4.34Å
59M98.8Very high98.7Very high5 Ų526.5 Ų26.53%0.02513%0.128CC..EExtended strand (participates in β ladder)trans-94.7144.4173.9-59.7-65.6-6100108.7Y16 E50 V51 A57 L70 K71 Q72Y16-M59 HydrophobicContact CD1-CE 3.78Å; Y16-M59 HydrophobicContact CE1-CE 3.77Å; E50-M59 WeakPolarHBondContact O-CB 3.48Å; V51-M59 HydrophobicContact CG2-CB 4.07Å; V51-M59 WeakPolarHBondContact CG2-O 3.06Å; A57-M59 VanDerWaalsContact C-N 3.33Å; A57-M59 HydrophobicContact CB-CG 4.28Å; A57-M59 HydrophobicContact CB-SD 4.49Å; A57-M59 PolarHBondContact O-N 2.9Å; M59-L70 HydrophobicContact CE-CB 4.34Å; M59-K71 CarbonylContact C-O 3.6Å; M59-K71 WeakPolarHBondContact CA-O 3.32Å; M59-K71 VanDerWaalsContact CE-C 3.45Å; M59-Q72 HydrophobicContact CE-CB 4.49Å; M59-Q72 VanDerWaalsContact SD-CA 3.57Å; M59-Q72 HydrophobicContact SD-CB 3.5Å; M59-Q72 VanDerWaalsContact SD-CB 3.5Å; M59-Q72 HydrophobicContact SD-CG 3.93Å
60E98.6Very high98.7Very high42 Ų4226.5 Ų26.520%0.19613%0.128CC..EExtended strand (participates in β ladder)trans-149.8153.7-178.664.9-162.9-170.300110.3E50 K58 A62 L70 K71E50-E60 WeakPolarHBondContact OE1-CA 3.35Å; K58-E60 IonicContact NZ-OE2 2.65Å; K58-E60 PolarHBondContact NZ-OE2 2.88Å; E60-A62 PolarHBondContact O-N 2.65Å; E60-L70 CarbonylContact O-C 3.57Å; E60-L70 VanDerWaalsContact O-CA 3.28Å; E60-L70 WeakPolarHBondContact O-CA 3.32Å; E60-K71 PolarHBondContact N-O 3.24Å; E60-K71 PolarHBondContact O-N 2.81Å
61I98.9Very high98.7Very high4 Ų428.1 Ų28.12%0.02114%0.136CC..EExtended strand (participates in β ladder)trans-57120.9163.4-72.3167000107.9P30 F31 I48 E50 T63 N68 L70 A97P30-I61 HydrophobicContact CG-CG1 4.25Å; F31-I61 HydrophobicContact CB-CG2 3.9Å; F31-I61 HydrophobicContact CD1-CG2 4.36Å; F31-I61 HydrophobicContact CG-CG2 4.31Å; I48-I61 HydrophobicContact CB-CD1 4.34Å; I48-I61 HydrophobicContact CG1-CD1 4.3Å; I48-I61 HydrophobicContact CG2-CD1 4.45Å; E50-I61 VanDerWaalsContact OE1-CG1 3.28Å; E50-I61 WeakPolarHBondContact OE1-CG1 3.37Å; E50-I61 PolarHBondContact OE1-N 2.82Å; I61-T63 VanDerWaalsContact C-N 3.29Å; I61-T63 HydrophobicContact CG2-CG2 4.28Å; I61-T63 PolarHBondContact O-N 2.86Å; I61-N68 HydrophobicContact CG2-CB 3.74Å; I61-L70 HydrophobicContact CB-CD2 4.36Å; I61-L70 HydrophobicContact CG1-CD2 3.58Å; I61-A97 HydrophobicContact CD1-CB 4.3Å
62A98.6Very high98.7Very high2 Ų228.5 Ų28.52%0.01714%0.137CC..  trans-74.381.7177.600000110.6E60 K64 D65 N68 P69 K71E60-A62 PolarHBondContact O-N 2.65Å; A62-K64 PolarHBondContact O-N 2.95Å; A62-D65 HydrophobicContact CB-CB 3.7Å; A62-D65 PolarHBondContact O-N 3.43Å; A62-N68 WeakPolarHBondContact O-CA 3.31Å; A62-N68 PolarHBondContact O-ND2 3.04Å; A62-P69 HydrophobicContact CB-CG 4.44Å; A62-P69 WeakPolarHBondContact CB-O 3.27Å; A62-P69 PolarHBondContact N-O 2.97Å; A62-K71 HydrophobicContact CB-CD 3.58Å; A62-K71 VanDerWaalsContact CB-CE 3.49Å; A62-K71 HydrophobicContact CB-CG 3.86Å
63T98.6Very high98.6Very high11 Ų1129.4 Ų29.47%0.06714%0.141CC..THydrogen-bonded Turntrans-56.5-20.5-173.9550000114.6F31 I61 N68 D119 P120 N242F31-T63 HydrophobicContact CD1-CG2 4.04Å; F31-T63 HydrophobicContact CE1-CG2 3.82Å; I61-T63 VanDerWaalsContact C-N 3.29Å; I61-T63 HydrophobicContact CG2-CG2 4.28Å; I61-T63 PolarHBondContact O-N 2.86Å; T63-N68 PolarHBondContact O-ND2 3.03Å; T63-D119 WeakPolarHBondContact CG2-OD1 3.16Å; T63-D119 PolarHBondContact OG1-OD1 2.93Å; T63-P120 HydrophobicContact CG2-CG 4.46Å; T63-N242 PolarHBondContact O-N 3.3Å
64K98.4Very high98.4Very high105 Ų10531.1 Ų31.146%0.45715%0.154SC..THydrogen-bonded Turntrans-102.5-12.4-179.4-50.6-178.1-173.4-173.80114.3A62 E240 N242A62-K64 PolarHBondContact O-N 2.95Å; K64-E240 HydrophobicContact CD-CB 4.08Å; K64-E240 WeakPolarHBondContact CE-OE2 3.37Å; K64-E240 HydrophobicContact CG-CB 4.38Å; K64-E240 IonicContact NZ-OE2 2.61Å; K64-E240 PolarHBondContact NZ-OE2 3.41Å; K64-N242 WeakPolarHBondContact O-CB 3.43Å
65D98.4Very high97.9Very high35 Ų3527.3 Ų27.319%0.18714%0.142CC..SBendtrans-91.3144.1-178.7-64.424.3000109.6R17 A62 L67 N68 P69 K71R17-D65 IonicContact CZ-OD2 2.77Å; R17-D65 IonicContact NE-OD2 2.67Å; R17-D65 PolarHBondContact NE-OD2 3.48Å; R17-D65 IonicContact NH2-OD2 2.69Å; R17-D65 PolarHBondContact NH2-OD2 2.75Å; A62-D65 HydrophobicContact CB-CB 3.7Å; A62-D65 PolarHBondContact O-N 3.43Å; D65-L67 PolarHBondContact O-N 3.44Å; D65-N68 WeakPolarHBondContact O-CA 3.36Å; D65-N68 PolarHBondContact O-N 3.32Å; D65-N68 PolarHBondContact O-ND2 3.11Å; D65-P69 HydrophobicContact CB-CG 4.44Å; D65-K71 IonicContact OD1-NZ 3.08Å; D65-K71 PolarHBondContact OD1-NZ 3.28Å; D65-K71 IonicContact OD2-NZ 3.49Å; D65-K71 PolarHBondContact OD2-NZ 3.1Å
66P98.5Very high97.5Very high54 Ų5434.3 Ų34.335%0.35117%0.168SC..THydrogen-bonded Turntrans-56.2136.8174.1-21.731.1000112.3N68 P69 M244 V263P66-N68 PolarHBondContact O-N 3.2Å; P66-P69 WeakPolarHBondContact O-CD 3.19Å; P66-M244 HydrophobicContact CB-SD 3.86Å; P66-V263 HydrophobicContact CB-CG1 3.88Å; P66-V263 HydrophobicContact CB-CG2 3.88Å
67L98.6Very high97.2Very high1 Ų135.9 Ų35.91%0.00519%0.187CC..THydrogen-bonded Turntrans61.88-171.9-57.5177.2000115.6F19 S29 P30 D65 P69 M244 T246 A260 V263 V264F19-L67 HydrophobicContact CD1-CB 4.29Å; F19-L67 HydrophobicContact CD1-CD1 4.37Å; F19-L67 HydrophobicContact CE1-CB 4.36Å; S29-L67 WeakPolarHBondContact CA-O 3.4Å; P30-L67 WeakPolarHBondContact CD-O 3.08Å; D65-L67 PolarHBondContact O-N 3.44Å; L67-P69 VanDerWaalsContact C-CD 3.44Å; L67-P69 VanDerWaalsContact O-N 3.16Å; L67-M244 HydrophobicContact CD2-CE 4.27Å; L67-M244 HydrophobicContact CD2-CG 4.39Å; L67-M244 HydrophobicContact CD2-SD 4.43Å; L67-M244 HydrophobicContact CG-CE 4.49Å; L67-M244 HydrophobicContact CG-SD 4.48Å; L67-T246 HydrophobicContact CD2-CG2 4.22Å; L67-A260 HydrophobicContact CD1-CB 3.95Å; L67-A260 WeakPolarHBondContact CD1-O 3.36Å; L67-A260 HydrophobicContact CD2-CB 4.04Å; L67-V263 HydrophobicContact CD1-CB 3.98Å; L67-V263 HydrophobicContact CD1-CG1 3.91Å; L67-V263 HydrophobicContact CG-CB 4.4Å; L67-V263 HydrophobicContact CG-CG1 4.14Å; L67-V264 HydrophobicContact CD1-CG2 3.97Å
68N98.8Very high96.9Very high0 Ų040.7 Ų40.70%021%0.211CC..  trans43.348.8174.7-37.498.9000115.1S29 P30 F31 H32 I61 A62 T63 D65 P66 N242S29-N68 WeakPolarHBondContact CB-OD1 3.37Å; S29-N68 PolarHBondContact OG-OD1 2.95Å; P30-N68 VanDerWaalsContact CD-O 3.29Å; P30-N68 WeakPolarHBondContact CD-O 3.42Å; P30-N68 HydrophobicContact CG-CB 4.46Å; P30-N68 WeakPolarHBondContact CG-O 3.49Å; F31-N68 HydrophobicContact CB-CB 3.95Å; H32-N68 PolarHBondContact CD2-OD1 2.98Å; H32-N68 PolarHBondContact NE2-OD1 3.47Å; I61-N68 HydrophobicContact CG2-CB 3.74Å; A62-N68 WeakPolarHBondContact O-CA 3.31Å; A62-N68 PolarHBondContact O-ND2 3.04Å; T63-N68 PolarHBondContact O-ND2 3.03Å; D65-N68 WeakPolarHBondContact O-CA 3.36Å; D65-N68 PolarHBondContact O-N 3.32Å; D65-N68 PolarHBondContact O-ND2 3.11Å; P66-N68 PolarHBondContact O-N 3.2Å; N68-N242 PolarHBondContact ND2-O 2.98Å; N68-N242 VanDerWaalsContact ND2-O 3.07Å
69P98.9Very high96.9Very high2 Ų240.5 Ų40.51%0.01321%0.212CC..  trans-57.3158176.927.1-37.1000111.5R17 V18 F19 A62 D65 P66 L67 K71R17-P69 HydrophobicContact CB-CB 4.08Å; R17-P69 HydrophobicContact CB-CG 4.37Å; R17-P69 HydrophobicContact CG-CG 4.3Å; V18-P69 CarbonylContact O-C 3.52Å; V18-P69 VanDerWaalsContact O-CA 3.23Å; V18-P69 WeakPolarHBondContact O-CA 2.88Å; V18-P69 WeakPolarHBondContact O-CB 3.4Å; F19-P69 HydrophobicContact CD1-CB 3.75Å; F19-P69 HydrophobicContact CD1-CG 4.2Å; F19-P69 HydrophobicContact CD2-CB 4.38Å; F19-P69 HydrophobicContact CE1-CB 3.72Å; F19-P69 HydrophobicContact CE1-CG 3.67Å; F19-P69 HydrophobicContact CE2-CB 4.35Å; F19-P69 HydrophobicContact CG-CB 4.1Å; F19-P69 HydrophobicContact CZ-CB 4.04Å; F19-P69 HydrophobicContact CZ-CG 3.92Å; A62-P69 HydrophobicContact CB-CG 4.44Å; A62-P69 WeakPolarHBondContact CB-O 3.27Å; A62-P69 PolarHBondContact N-O 2.97Å; D65-P69 HydrophobicContact CB-CG 4.44Å; P66-P69 WeakPolarHBondContact O-CD 3.19Å; L67-P69 VanDerWaalsContact C-CD 3.44Å; L67-P69 VanDerWaalsContact O-N 3.16Å; P69-K71 PolarHBondContact O-N 2.94Å
70L98.9Very high96.8Very high0 Ų042 Ų420%022%0.217CC..EExtended strand (participates in β ladder)trans-68.3136.8166.3-50.9-176.9000109.4R17 V18 F20 I48 E50 M59 E60 I61 R133R17-L70 WeakPolarHBondContact CA-O 3.26Å; V18-L70 HydrophobicContact CB-CB 3.96Å; V18-L70 HydrophobicContact CB-CG 4.32Å; V18-L70 HydrophobicContact CG2-CB 4.29Å; V18-L70 PolarHBondContact N-O 3.41Å; V18-L70 PolarHBondContact O-N 2.83Å; F20-L70 HydrophobicContact CE2-CD1 4.47Å; F20-L70 HydrophobicContact CE2-CD2 4.23Å; F20-L70 HydrophobicContact CE2-CG 3.87Å; F20-L70 HydrophobicContact CZ-CD1 4.14Å; F20-L70 HydrophobicContact CZ-CD2 4.3Å; F20-L70 HydrophobicContact CZ-CG 4Å; I48-L70 HydrophobicContact CG2-CD2 4.36Å; E50-L70 HydrophobicContact CG-CD2 4.02Å; M59-L70 HydrophobicContact CE-CB 4.34Å; E60-L70 CarbonylContact O-C 3.57Å; E60-L70 VanDerWaalsContact O-CA 3.28Å; E60-L70 WeakPolarHBondContact O-CA 3.32Å; I61-L70 HydrophobicContact CB-CD2 4.36Å; I61-L70 HydrophobicContact CG1-CD2 3.58Å; L70-R133 HydrophobicContact CD1-CG 3.68Å
71K98.5Very high96.8Very high44 Ų4441.8 Ų41.819%0.19122%0.215CC..EExtended strand (participates in β ladder)trans-138.4163.1170.473.6-175.8173.6-173.30110M59 E60 A62 D65 P69M59-K71 CarbonylContact C-O 3.6Å; M59-K71 WeakPolarHBondContact CA-O 3.32Å; M59-K71 VanDerWaalsContact CE-C 3.45Å; E60-K71 PolarHBondContact N-O 3.24Å; E60-K71 PolarHBondContact O-N 2.81Å; A62-K71 HydrophobicContact CB-CD 3.58Å; A62-K71 VanDerWaalsContact CB-CE 3.49Å; A62-K71 HydrophobicContact CB-CG 3.86Å; D65-K71 IonicContact OD1-NZ 3.08Å; D65-K71 PolarHBondContact OD1-NZ 3.28Å; D65-K71 IonicContact OD2-NZ 3.49Å; D65-K71 PolarHBondContact OD2-NZ 3.1Å; P69-K71 PolarHBondContact O-N 2.94Å
72Q98.6Very high96.7Very high8 Ų841.9 Ų41.94%0.03722%0.215CC..EExtended strand (participates in β ladder)trans-82.9135.2172.9-163.6169.60.300110K58 M59 L79 R80 Y81K58-Q72 CarbonylContact O-C 3.53Å; K58-Q72 WeakPolarHBondContact O-CA 3.41Å; K58-Q72 WeakPolarHBondContact O-CG 3.46Å; M59-Q72 HydrophobicContact CE-CB 4.49Å; M59-Q72 VanDerWaalsContact SD-CA 3.57Å; M59-Q72 HydrophobicContact SD-CB 3.5Å; M59-Q72 VanDerWaalsContact SD-CB 3.5Å; M59-Q72 HydrophobicContact SD-CG 3.93Å; Q72-L79 HydrophobicContact CB-CD2 3.9Å; Q72-L79 HydrophobicContact CG-CB 4.43Å; Q72-L79 HydrophobicContact CG-CD2 4.11Å; Q72-R80 PolarHBondContact NE2-O 3.4Å; Q72-Y81 VanDerWaalsContact NE2-CZ 3.35Å
73D97.3Very high96.7Very high29 Ų2943 Ų4316%0.15523%0.225CC..  trans-59.4142.5173.2-1757.3000110K58 R80K58-D73 HydrophobicContact CB-CB 4.23Å; K58-D73 HydrophobicContact CD-CB 3.97Å; K58-D73 WeakPolarHBondContact CD-OD2 3.28Å; K58-D73 HydrophobicContact CG-CB 4.01Å; K58-D73 IonicContact NZ-OD2 3.97Å; K58-D73 PolarHBondContact NZ-OD2 3Å; K58-D73 PolarHBondContact O-N 3.12Å; D73-R80 HydrophobicContact CB-CB 4.14Å; D73-R80 WeakPolarHBondContact O-CB 3.33Å; D73-R80 PolarHBondContact O-N 2.88Å; D73-R80 WeakPolarHBondContact OD2-CD 3.47Å; D73-R80 IonicContact OD2-CZ 3.5Å; D73-R80 IonicContact OD2-NE 2.93Å; D73-R80 IonicContact OD2-NH1 3.65Å; D73-R80 PolarHBondContact OD2-NH1 2.96Å
74V95.4Very high96.6Very high57 Ų5742.5 Ų42.535%0.34522%0.222SC..EExtended strand (participates in β ladder)trans-120.8117-178.81780000109.5Q14 N78 L79Q14-V74 HydrophobicContact CG-CG2 3.99Å; V74-N78 CarbonylContact C-O 3.53Å; V74-N78 WeakPolarHBondContact CA-O 3.38Å; V74-L79 HydrophobicContact CG2-CD2 4.23Å
75K88.9Confident96.6Very high66 Ų6637.7 Ų37.729%0.28720%0.201SC..EExtended strand (participates in β ladder)trans-115.8122.1178.3-170.3169.9176.7177.40109.8G77 N78 D198K75-G77 PolarHBondContact O-N 2.89Å; K75-N78 PolarHBondContact N-O 2.67Å; K75-N78 PolarHBondContact O-N 2.95Å; K75-N78 VanDerWaalsContact O-N 3.08Å; K75-D198 IonicContact NZ-OD2 3.52Å; K75-D198 PolarHBondContact NZ-OD2 3.06Å
76K88.7Confident96.6Very high194 Ų19440.9 Ų40.984%0.84321%0.213SC*.THydrogen-bonded Turntrans52.541.2-178.1-57.9178.3179.1177.60112.7N78K76-N78 VanDerWaalsContact C-N 3.26Å; K76-N78 PolarHBondContact O-N 3.29Å; K76-N78 PolarHBondContact O-ND2 2.8Å
77G92Very high96.5Very high46 Ų4642 Ų4247%0.47422%0.221SC..THydrogen-bonded Turntrans763.9179.300000115.5Q14 K75Q14-G77 PolarHBondContact NE2-O 3.06Å; K75-G77 PolarHBondContact O-N 2.89Å
78N93.8Very high96.5Very high112 Ų11242.9 Ų42.960%0.59923%0.225SC*.EExtended strand (participates in β ladder)trans-115.3147.3177.7-62.4-69.6000110.8V74 K75 K76 R80V74-N78 CarbonylContact C-O 3.53Å; V74-N78 WeakPolarHBondContact CA-O 3.38Å; K75-N78 PolarHBondContact N-O 2.67Å; K75-N78 PolarHBondContact O-N 2.95Å; K75-N78 VanDerWaalsContact O-N 3.08Å; K76-N78 VanDerWaalsContact C-N 3.26Å; K76-N78 PolarHBondContact O-N 3.29Å; K76-N78 PolarHBondContact O-ND2 2.8Å; N78-R80 PolarHBondContact O-N 3.1Å
79L97.1Very high96.5Very high33 Ų3346 Ų4617%0.17324%0.238CC..EExtended strand (participates in β ladder)trans-59.6132.6171.5-65.2172.6000110.4N12 Q14 Q72 V74 Y81N12-L79 WeakPolarHBondContact O-CD1 3.09Å; Q14-L79 HydrophobicContact CG-CD2 3.94Å; Q14-L79 HydrophobicContact CG-CG 4.45Å; Q72-L79 HydrophobicContact CB-CD2 3.9Å; Q72-L79 HydrophobicContact CG-CB 4.43Å; Q72-L79 HydrophobicContact CG-CD2 4.11Å; V74-L79 HydrophobicContact CG2-CD2 4.23Å; L79-Y81 HydrophobicContact CB-CE2 3.83Å; L79-Y81 WeakPolarHBondContact O-CD2 3.47Å
80R97.7Very high96.5Very high36 Ų3645.9 Ų45.914%0.13624%0.238CC..  trans-87128.8-178.1-170.3176170.1-164.5-1.9110.6K58 Q72 D73 N78K58-R80 HydrophobicContact CB-CB 4.41Å; K58-R80 HydrophobicContact CB-CG 4.37Å; K58-R80 VanDerWaalsContact CD-NH1 3.29Å; K58-R80 VanDerWaalsContact CE-NH1 3.32Å; K58-R80 PolarHBondContact N-O 2.85Å; K58-R80 VanDerWaalsContact N-O 3.11Å; Q72-R80 PolarHBondContact NE2-O 3.4Å; D73-R80 HydrophobicContact CB-CB 4.14Å; D73-R80 WeakPolarHBondContact O-CB 3.33Å; D73-R80 PolarHBondContact O-N 2.88Å; D73-R80 WeakPolarHBondContact OD2-CD 3.47Å; D73-R80 IonicContact OD2-CZ 3.5Å; D73-R80 IonicContact OD2-NE 2.93Å; D73-R80 IonicContact OD2-NH1 3.65Å; D73-R80 PolarHBondContact OD2-NH1 2.96Å; N78-R80 PolarHBondContact O-N 3.1Å
81Y97.9Very high96.5Very high38 Ų3846.1 Ų46.115%0.14924%0.239CC..BIsolated β-bridgetrans-122.1127.5170.2-63.8-93.4000108N56 A57 Q72 L79 I276 P277 V280N56-Y81 HydrophobicContact CB-CD1 4.2Å; N56-Y81 CarbonylContact O-C 3.53Å; N56-Y81 VanDerWaalsContact O-CA 3.23Å; N56-Y81 WeakPolarHBondContact O-CA 3.32Å; A57-Y81 HydrophobicContact CB-CD1 4.09Å; A57-Y81 HydrophobicContact CB-CE1 3.94Å; Q72-Y81 VanDerWaalsContact NE2-CZ 3.35Å; L79-Y81 HydrophobicContact CB-CE2 3.83Å; L79-Y81 WeakPolarHBondContact O-CD2 3.47Å; Y81-I276 HydrophobicContact CD1-CG2 4.35Å; Y81-I276 HydrophobicContact CE1-CG1 4.41Å; Y81-I276 HydrophobicContact CE1-CG2 3.81Å; Y81-P277 HydrophobicContact CE2-CG 4.44Å; Y81-V280 HydrophobicContact CD1-CG1 4.1Å; Y81-V280 HydrophobicContact CD1-CG2 3.77Å; Y81-V280 HydrophobicContact CD2-CG2 3.87Å; Y81-V280 HydrophobicContact CE1-CG2 4.34Å; Y81-V280 HydrophobicContact CE2-CG2 4.43Å; Y81-V280 HydrophobicContact CG-CG1 4.38Å; Y81-V280 HydrophobicContact CG-CG2 3.5Å; Y81-V280 VanDerWaalsContact CG-CG2 3.5Å
82V97.5Very high96.5Very high6 Ų644.9 Ų44.94%0.03623%0.234CC..  trans-69.3138174.6178.60000109.3N56 K58 Y91 W190 Y194N56-V82 PolarHBondContact ND2-O 3.3Å; N56-V82 PolarHBondContact O-N 3.42Å; K58-V82 HydrophobicContact CB-CG2 4.34Å; V82-Y91 HydrophobicContact CB-CE2 3.92Å; V82-Y91 HydrophobicContact CG2-CE2 3.51Å; V82-W190 HydrophobicContact CG1-CH2 4.05Å; V82-W190 HydrophobicContact CG1-CZ2 3.67Å; V82-Y194 HydrophobicContact CG1-CD2 4.25Å
83A97.3Very high96.5Very high26 Ų2644.5 Ų44.522%0.21523%0.232CC..  trans-70.2155.5-178.400000112.5V85 P197A83-V85 PolarHBondContact O-N 3.15Å; A83-P197 HydrophobicContact CB-CB 3.82Å; A83-P197 HydrophobicContact CB-CG 3.73Å
84N98.4Very high96.6Very high0 Ų043.1 Ų43.10%023%0.225CC..EExtended strand (participates in β ladder)trans-84.8100.4166-46.3-55.9000108.2N56 H88 K89 G90 V280 K282 W283 F284N56-N84 PolarHBondContact ND2-OD1 3.24Å; N84-H88 CarbonylContact C-O 3.52Å; N84-H88 WeakPolarHBondContact CA-O 3.19Å; N84-K89 WeakPolarHBondContact OD1-CD 3.47Å; N84-G90 PolarHBondContact OD1-N 2.95Å; N84-V280 PolarHBondContact ND2-O 3.44Å; N84-K282 PolarHBondContact ND2-O 2.91Å; N84-W283 HydrophobicContact CB-CD2 3.97Å; N84-W283 HydrophobicContact CB-CE3 3.5Å; N84-W283 VanDerWaalsContact CB-CE3 3.5Å; N84-W283 HydrophobicContact CB-CH2 4.1Å; N84-W283 HydrophobicContact CB-CZ2 4.49Å; N84-W283 HydrophobicContact CB-CZ3 3.59Å; N84-F284 PolarHBondContact O-N 3.04Å
85V98.1Very high96.7Very high4 Ų441.3 Ų41.32%0.02421%0.212CC..EExtended strand (participates in β ladder)trans-89.7110.5175.8-1800000107.5A83 H88 R193 P197 F284A83-V85 PolarHBondContact O-N 3.15Å; V85-H88 PolarHBondContact N-O 2.85Å; V85-H88 WeakPolarHBondContact O-CA 3.37Å; V85-H88 VanDerWaalsContact O-CB 3.32Å; V85-H88 WeakPolarHBondContact O-CB 3.49Å; V85-H88 PolarHBondContact O-CD2 3.07Å; V85-H88 PolarHBondContact O-N 2.87Å; V85-R193 HydrophobicContact CG1-CB 4.32Å; V85-P197 HydrophobicContact CG2-CG 3.88Å; V85-F284 HydrophobicContact CG1-CD1 4.43Å
86F97.4Very high97.2Very high102 Ų10238.1 Ų38.145%0.44720%0.198SC..THydrogen-bonded Turntrans-53.8128.8-173.2-178.8-92000111.3W283 F284 Y285F86-W283 HydrophobicContact CB-CE3 3.97Å; F86-W283 HydrophobicContact CB-CZ3 4.4Å; F86-W283 HydrophobicContact CD2-CE3 4.25Å; F86-W283 HydrophobicContact CD2-CZ3 4.47Å; F86-F284 PolarHBondContact N-O 3.16Å; F86-Y285 HydrophobicContact CB-CD1 3.74Å; F86-Y285 HydrophobicContact CB-CE1 3.78Å; F86-Y285 HydrophobicContact CB-CG 4.36Å; F86-Y285 AromaticContact CD1-CD1 3.99Å; F86-Y285 HydrophobicContact CD1-CD1 3.99Å; F86-Y285 AromaticContact CD1-CE1 3.89Å; F86-Y285 HydrophobicContact CD1-CE1 3.89Å; F86-Y285 HydrophobicContact CD2-CD1 4.39Å; F86-Y285 AromaticContact CD2-CE1 3.62Å; F86-Y285 HydrophobicContact CD2-CE1 3.62Å; F86-Y285 HydrophobicContact CE1-CE1 4.41Å; F86-Y285 HydrophobicContact CE2-CE1 4.17Å; F86-Y285 AromaticContact CG-CD1 3.78Å; F86-Y285 HydrophobicContact CG-CD1 3.78Å; F86-Y285 AromaticContact CG-CE1 3.46Å; F86-Y285 HydrophobicContact CG-CE1 3.46Å; F86-Y285 VanDerWaalsContact CG-CE1 3.46Å
87P97.3Very high97.7Very high78 Ų7829 Ų2951%0.50616%0.159SC..THydrogen-bonded Turncis-95.711.412.538.3-36.7000116.1
88H98.3Very high98Very high19 Ų1926.8 Ų26.89%0.08814%0.136CC..  trans-88.7123.4-168.4-49.1-49.7000113.7N84 V85 I92 D189 W190 W283N84-H88 CarbonylContact C-O 3.52Å; N84-H88 WeakPolarHBondContact CA-O 3.19Å; V85-H88 PolarHBondContact N-O 2.85Å; V85-H88 WeakPolarHBondContact O-CA 3.37Å; V85-H88 VanDerWaalsContact O-CB 3.32Å; V85-H88 WeakPolarHBondContact O-CB 3.49Å; V85-H88 PolarHBondContact O-CD2 3.07Å; V85-H88 PolarHBondContact O-N 2.87Å; H88-I92 HydrophobicContact CB-CG2 3.68Å; H88-D189 IonicContact CD2-OD2 3.87Å; H88-D189 IonicContact CE1-OD2 2.55Å; H88-D189 IonicContact NE2-OD2 2.98Å; H88-D189 PolarHBondContact NE2-OD2 2.53Å; H88-W190 AromaticContact CD2-CD1 3.91Å; H88-W190 AromaticContact CG-CD1 3.94Å; H88-W283 VanDerWaalsContact C-CZ3 3.47Å; H88-W283 WeakPolarHBondContact O-CZ3 3.46Å
89K98.3Very high98.3Very high65 Ų6521.5 Ų21.528%0.28311%0.108SC..  trans-87112.6171.1175.763.8-179.2172.40109.5W54 N56 N84 D281 W283W54-K89 HydrophobicContact CB-CG 4.24Å; N56-K89 PolarHBondContact OD1-NZ 3.09Å; N84-K89 WeakPolarHBondContact OD1-CD 3.47Å; K89-D281 IonicContact NZ-OD1 2.84Å; K89-D281 PolarHBondContact NZ-OD1 2.64Å; K89-D281 VanDerWaalsContact NZ-OD1 3.08Å; K89-W283 HydrophobicContact CB-CH2 4.1Å
90G98.4Very high98.4Very high0 Ų021.1 Ų21.10%011%0.105CC..SBendtrans52.2-140.4178.800000113.1T55 N56 N84 W190T55-G90 WeakPolarHBondContact O-CA 3.14Å; N56-G90 WeakPolarHBondContact ND2-CA 3.45Å; N84-G90 PolarHBondContact OD1-N 2.95Å; G90-W190 PolarHBondContact O-NE1 2.91Å
91Y98.8Very high98.4Very high6 Ų619.4 Ų19.42%0.02410%0.098CC..  trans-73.8132.4171.1-74.7-104.7000110.8V51 W54 T55 V82 Y95 W190V51-Y91 HydrophobicContact CB-CD2 4.3Å; V51-Y91 HydrophobicContact CB-CE2 4.42Å; V51-Y91 HydrophobicContact CB-CG 4.37Å; V51-Y91 HydrophobicContact CG1-CD1 4.49Å; V51-Y91 HydrophobicContact CG1-CD2 3.47Å; V51-Y91 VanDerWaalsContact CG1-CD2 3.47Å; V51-Y91 HydrophobicContact CG1-CE2 3.81Å; V51-Y91 HydrophobicContact CG1-CG 3.84Å; V51-Y91 HydrophobicContact CG2-CE2 4.32Å; W54-Y91 WeakPolarHBondContact CA-O 3.47Å; W54-Y91 PolarHBondContact N-O 3.44Å; T55-Y91 PolarHBondContact O-N 2.94Å; V82-Y91 HydrophobicContact CB-CE2 3.92Å; V82-Y91 HydrophobicContact CG2-CE2 3.51Å; Y91-Y95 HydrophobicContact CD1-CD1 4.3Å; Y91-Y95 HydrophobicContact CD1-CD2 4.14Å; Y91-Y95 AromaticContact CD1-CG 3.77Å; Y91-Y95 HydrophobicContact CD1-CG 3.77Å; Y91-Y95 AromaticContact CE1-CD1 3.8Å; Y91-Y95 HydrophobicContact CE1-CD1 3.8Å; Y91-Y95 HydrophobicContact CE1-CD2 4.14Å; Y91-Y95 HydrophobicContact CE1-CE1 4.29Å; Y91-Y95 AromaticContact CE1-CG 3.7Å; Y91-Y95 HydrophobicContact CE1-CG 3.7Å; Y91-W190 AromaticContact CD1-CH2 3.86Å; Y91-W190 HydrophobicContact CD1-CH2 3.86Å; Y91-W190 AromaticContact CD1-CZ2 3.98Å; Y91-W190 HydrophobicContact CD1-CZ2 3.98Å; Y91-W190 HydrophobicContact CD2-CZ2 4.3Å; Y91-W190 AromaticContact CE1-CH2 3.67Å; Y91-W190 HydrophobicContact CE1-CH2 3.67Å; Y91-W190 HydrophobicContact CE1-CZ2 4.19Å; Y91-W190 HydrophobicContact CE2-CH2 4.48Å; Y91-W190 HydrophobicContact CE2-CZ2 4.49Å; Y91-W190 HydrophobicContact CG-CH2 4.36Å; Y91-W190 HydrophobicContact CG-CZ2 4.05Å
92I98.8Very high98.5Very high17 Ų1717.7 Ų17.79%0.0879%0.092CC..SBendtrans-92.96.9-177.267.6-179.1000114R53 H88 Y183 A186 W190R53-I92 WeakPolarHBondContact CD-O 3.35Å; H88-I92 HydrophobicContact CB-CG2 3.68Å; I92-Y183 PolarHBondContact O-OH 2.89Å; I92-Y183 VanDerWaalsContact O-OH 3.1Å; I92-A186 HydrophobicContact CD1-CB 4.11Å; I92-W190 HydrophobicContact CD1-CB 4.15Å; I92-W190 HydrophobicContact CD1-CG 4.37Å
93W98.9Very high98.5Very high0 Ų017.7 Ų17.70%09%0.091CC..SBendtrans-132.6168.1173.6-45.6-77.2000110.3R53 Y95 C124 D125 Y183 T187 W190 F191R53-W93 WeakPolarHBondContact CA-O 3.39Å; R53-W93 VanDerWaalsContact CB-C 3.48Å; R53-W93 WeakPolarHBondContact CB-O 3.48Å; R53-W93 PolarHBondContact N-O 2.77Å; W93-Y95 PolarHBondContact O-N 3.43Å; W93-C124 HydrophobicContact CB-CB 4.06Å; W93-C124 HydrophobicContact CD2-CB 3.73Å; W93-C124 HydrophobicContact CE3-CB 4.13Å; W93-C124 VanDerWaalsContact CE3-SG 3.53Å; W93-C124 HydrophobicContact CG-CB 3.63Å; W93-D125 WeakPolarHBondContact CB-O 3.1Å; W93-Y183 AromaticContact CD1-CE1 3.5Å; W93-Y183 AromaticContact CD1-CZ 3.57Å; W93-Y183 AromaticContact NE1-CE1 3.15Å; W93-Y183 AromaticContact NE1-CZ 3.46Å; W93-Y183 PolarHBondContact NE1-OH 2.78Å; W93-T187 HydrophobicContact CH2-CG2 3.66Å; W93-T187 VanDerWaalsContact CZ2-CB 3.4Å; W93-T187 HydrophobicContact CZ2-CG2 3.43Å; W93-T187 VanDerWaalsContact CZ2-CG2 3.43Å; W93-T187 WeakPolarHBondContact CZ2-OG1 3.34Å; W93-W190 HydrophobicContact CH2-CB 4Å; W93-W190 HydrophobicContact CH2-CD2 4.3Å; W93-W190 HydrophobicContact CH2-CE3 4.38Å; W93-W190 HydrophobicContact CH2-CG 4.15Å; W93-W190 HydrophobicContact CZ3-CD2 4.13Å; W93-W190 HydrophobicContact CZ3-CE3 4.05Å; W93-W190 HydrophobicContact CZ3-CG 4.42Å; W93-F191 HydrophobicContact CE3-CE2 4.45Å; W93-F191 HydrophobicContact CE3-CZ 4.45Å; W93-F191 HydrophobicContact CH2-CD2 4.09Å; W93-F191 AromaticContact CH2-CE2 3.67Å; W93-F191 HydrophobicContact CH2-CE2 3.67Å; W93-F191 HydrophobicContact CH2-CZ 4.29Å; W93-F191 HydrophobicContact CZ3-CD2 4.3Å; W93-F191 AromaticContact CZ3-CE2 3.54Å; W93-F191 HydrophobicContact CZ3-CE2 3.54Å; W93-F191 AromaticContact CZ3-CZ 3.7Å; W93-F191 HydrophobicContact CZ3-CZ 3.7Å
94N98.9Very high98.6Very high0 Ų017.7 Ų17.70%09%0.088CC..EExtended strand (participates in β ladder)trans-72.7124.8151.3-53-55.9000106.5V49 R53 D125 K129 C131V49-N94 HydrophobicContact CG1-CB 4.27Å; R53-N94 PolarHBondContact N-OD1 3.47Å; R53-N94 VanDerWaalsContact N-OD1 3.16Å; N94-D125 HydrophobicContact CB-CB 4.14Å; N94-D125 PolarHBondContact N-O 2.81Å; N94-D125 PolarHBondContact ND2-OD2 2.88Å; N94-D125 PolarHBondContact O-N 3.45Å; N94-K129 PolarHBondContact ND2-O 3Å; N94-C131 HydrophobicContact CB-CB 4.24Å; N94-C131 PolarHBondContact OD1-N 3.09Å
95Y98.9Very high98.5Very high19 Ų1920.2 Ų20.28%0.07510%0.104CC..EExtended strand (participates in β ladder)trans-114.1148.4-174.1-173.4-90.4000110.5E50 V51 Y91 W93 D122 I123 K156 F191E50-Y95 PolarHBondContact N-O 3.08Å; V51-Y95 PolarHBondContact N-O 3.32Å; V51-Y95 PolarHBondContact O-N 2.99Å; Y91-Y95 HydrophobicContact CD1-CD1 4.3Å; Y91-Y95 HydrophobicContact CD1-CD2 4.14Å; Y91-Y95 AromaticContact CD1-CG 3.77Å; Y91-Y95 HydrophobicContact CD1-CG 3.77Å; Y91-Y95 AromaticContact CE1-CD1 3.8Å; Y91-Y95 HydrophobicContact CE1-CD1 3.8Å; Y91-Y95 HydrophobicContact CE1-CD2 4.14Å; Y91-Y95 HydrophobicContact CE1-CE1 4.29Å; Y91-Y95 AromaticContact CE1-CG 3.7Å; Y91-Y95 HydrophobicContact CE1-CG 3.7Å; W93-Y95 PolarHBondContact O-N 3.43Å; Y95-D122 HydrophobicContact CE2-CB 4.27Å; Y95-D122 WeakPolarHBondContact OH-CB 3.21Å; Y95-D122 PolarHBondContact OH-OD1 3.29Å; Y95-D122 PolarHBondContact OH-OD2 3.05Å; Y95-I123 WeakPolarHBondContact CA-O 3.36Å; Y95-I123 VanDerWaalsContact CD2-O 3.31Å; Y95-I123 WeakPolarHBondContact CD2-O 3.49Å; Y95-K156 PolarHBondContact OH-NZ 3.29Å; Y95-F191 HydrophobicContact CE2-CE1 4.25Å; Y95-F191 AromaticContact CE2-CZ 3.91Å; Y95-F191 HydrophobicContact CE2-CZ 3.91Å
96G98.9Very high98.5Very high0 Ų023.3 Ų23.30%014%0.137CC..EExtended strand (participates in β ladder)trans171-141.7173.600000111.2I48 E50 D122 I123I48-G96 VanDerWaalsContact O-CA 3.3Å; I48-G96 WeakPolarHBondContact O-CA 3.24Å; E50-G96 WeakPolarHBondContact OE2-CA 3.37Å; G96-D122 CarbonylContact O-C 3.53Å; G96-D122 WeakPolarHBondContact O-CA 3.38Å; G96-I123 PolarHBondContact N-O 3.4Å; G96-I123 PolarHBondContact O-N 3.26Å
97A98.9Very high98.5Very high2 Ų222.1 Ų22.12%0.01713%0.133CC..EExtended strand (participates in β ladder)trans-142.4160-172.200000114.7A47 I48 I61 P120 I121A47-A97 WeakPolarHBondContact CA-O 3.5Å; I48-A97 PolarHBondContact N-O 2.91Å; I48-A97 PolarHBondContact O-N 3.47Å; I48-A97 VanDerWaalsContact O-N 3.1Å; I61-A97 HydrophobicContact CD1-CB 4.3Å; A97-P120 HydrophobicContact CB-CB 3.88Å; A97-I121 VanDerWaalsContact CA-O 3.29Å; A97-I121 WeakPolarHBondContact CA-O 3.31Å
98I98.9Very high98.5Very high0 Ų025.1 Ų25.10%014%0.138CC..  trans-85.7124.3168.4-55.1-175.6000108.7I36 F45 T101 I121 I123 V221I36-I98 HydrophobicContact CD1-CG2 4.34Å; I36-I98 HydrophobicContact CG1-CG2 3.95Å; F45-I98 HydrophobicContact CB-CD1 4.46Å; F45-I98 HydrophobicContact CB-CG2 4.41Å; F45-I98 HydrophobicContact CD1-CG2 4.39Å; F45-I98 HydrophobicContact CG-CD1 4.47Å; I98-T101 HydrophobicContact CB-CG2 3.98Å; I98-T101 HydrophobicContact CG2-CG2 3.79Å; I98-T101 PolarHBondContact O-OG1 3.49Å; I98-I121 HydrophobicContact CB-CG2 3.86Å; I98-I121 HydrophobicContact CD1-CG2 4.08Å; I98-I121 HydrophobicContact CG1-CG2 4.03Å; I98-I121 PolarHBondContact N-O 2.92Å; I98-I123 HydrophobicContact CD1-CG2 3.94Å; I98-I123 HydrophobicContact CG1-CG2 3.39Å; I98-V221 HydrophobicContact CD1-CB 4.44Å; I98-V221 HydrophobicContact CD1-CG1 3.78Å; I98-V221 HydrophobicContact CD1-CG2 3.7Å; I98-V221 HydrophobicContact CG2-CG1 4.39Å
99P98.9Very high98.5Very high0 Ų025.3 Ų25.30%014%0.139CC..THydrogen-bonded Turntrans-66.9159.4178.933.4-37.1000110.9P30 V34 H46 I48 T101P30-P99 VanDerWaalsContact O-CB 3.22Å; P30-P99 WeakPolarHBondContact O-CB 3.33Å; V34-P99 HydrophobicContact CB-CB 3.84Å; V34-P99 HydrophobicContact CB-CG 3.92Å; V34-P99 HydrophobicContact CG1-CB 4.22Å; V34-P99 HydrophobicContact CG1-CG 3.72Å; V34-P99 WeakPolarHBondContact O-CB 3.12Å; H46-P99 HydrophobicContact CB-CG 4.13Å; H46-P99 VanDerWaalsContact O-CD 3.23Å; H46-P99 WeakPolarHBondContact O-CD 3.45Å; I48-P99 HydrophobicContact CG1-CB 4.35Å; P99-T101 PolarHBondContact O-N 3.4Å
100Q98.8Very high98.4Very high25 Ų2527.5 Ų27.512%0.11716%0.163CC..THydrogen-bonded Turntrans57.630.5-178.3-55.6-177.7-23.100113.7F31 H32 V34 I36 H225 W228F31-Q100 PolarHBondContact O-N 3.5Å; H32-Q100 WeakPolarHBondContact O-CG 3.36Å; H32-Q100 PolarHBondContact O-NE2 3.32Å; V34-Q100 WeakPolarHBondContact O-CG 3.32Å; I36-Q100 HydrophobicContact CB-CB 4.2Å; Q100-H225 WeakPolarHBondContact O-CA 3.42Å; Q100-H225 PolarHBondContact O-ND1 3.06Å; Q100-W228 HydrophobicContact CB-CD2 3.6Å; Q100-W228 HydrophobicContact CB-CE3 3.64Å; Q100-W228 HydrophobicContact CB-CG 4.25Å; Q100-W228 HydrophobicContact CB-CH2 3.88Å; Q100-W228 HydrophobicContact CB-CZ2 3.86Å; Q100-W228 HydrophobicContact CB-CZ3 3.78Å; Q100-W228 VanDerWaalsContact CD-CH2 3.46Å; Q100-W228 HydrophobicContact CG-CD2 4.21Å; Q100-W228 HydrophobicContact CG-CE3 4.29Å; Q100-W228 HydrophobicContact CG-CH2 3.58Å; Q100-W228 HydrophobicContact CG-CZ2 3.49Å; Q100-W228 VanDerWaalsContact CG-CZ2 3.49Å; Q100-W228 HydrophobicContact CG-CZ3 4Å; Q100-W228 VanDerWaalsContact O-CB 3.25Å; Q100-W228 WeakPolarHBondContact O-CB 3.36Å
101T98.9Very high98.4Very high0 Ų030.8 Ų30.80%018%0.181CC..  trans-122.1151.5171.264.10000109F31 I36 I98 P99 P120 I121 V221 T224 H225F31-T101 WeakPolarHBondContact CE2-O 3.38Å; I36-T101 HydrophobicContact CD1-CG2 3.93Å; I98-T101 HydrophobicContact CB-CG2 3.98Å; I98-T101 HydrophobicContact CG2-CG2 3.79Å; I98-T101 PolarHBondContact O-OG1 3.49Å; P99-T101 PolarHBondContact O-N 3.4Å; T101-P120 WeakPolarHBondContact O-CA 3.47Å; T101-I121 HydrophobicContact CG2-CG2 3.84Å; T101-I121 WeakPolarHBondContact OG1-CG2 3.43Å; T101-I121 PolarHBondContact OG1-N 2.81Å; T101-V221 HydrophobicContact CG2-CG1 4.28Å; T101-T224 WeakPolarHBondContact CB-OG1 3.4Å; T101-H225 HydrophobicContact CG2-CB 4.48Å
102W98.8Very high98.3Very high2 Ų231.4 Ų31.41%0.00819%0.185CC..  trans-151.9128.5177.917847.5000110.2F31 D104 P105 N118 D119 T224 F227 W228 L231 L241F31-W102 HydrophobicContact CZ-CB 4.46Å; W102-D104 HydrophobicContact CD2-CB 4.34Å; W102-D104 HydrophobicContact CE3-CB 3.9Å; W102-D104 HydrophobicContact CH2-CB 4.04Å; W102-D104 WeakPolarHBondContact CH2-OD1 3.48Å; W102-D104 HydrophobicContact CZ2-CB 4.47Å; W102-D104 HydrophobicContact CZ3-CB 3.72Å; W102-D104 VanDerWaalsContact CZ3-CG 3.44Å; W102-D104 PolarHBondContact O-N 3.36Å; W102-P105 HydrophobicContact CZ2-CG 4.22Å; W102-N118 VanDerWaalsContact CZ2-OD1 3.3Å; W102-N118 WeakPolarHBondContact CZ2-OD1 3.2Å; W102-N118 PolarHBondContact NE1-O 3.2Å; W102-N118 PolarHBondContact NE1-OD1 3.48Å; W102-D119 WeakPolarHBondContact CA-O 3.47Å; W102-T224 PolarHBondContact N-O 2.76Å; W102-F227 HydrophobicContact CE3-CB 4.04Å; W102-F227 WeakPolarHBondContact O-CB 3.23Å; W102-F227 WeakPolarHBondContact O-CD2 3.43Å; W102-W228 HydrophobicContact CB-CB 4Å; W102-L231 HydrophobicContact CB-CD2 4.48Å; W102-L231 HydrophobicContact CD2-CB 4.43Å; W102-L231 HydrophobicContact CD2-CD2 3.86Å; W102-L231 HydrophobicContact CE3-CB 3.74Å; W102-L231 HydrophobicContact CE3-CD2 4.03Å; W102-L231 HydrophobicContact CE3-CG 4.33Å; W102-L231 HydrophobicContact CG-CD2 4.08Å; W102-L231 HydrophobicContact CH2-CD1 4.32Å; W102-L231 HydrophobicContact CZ3-CB 3.91Å; W102-L231 HydrophobicContact CZ3-CD1 4.33Å; W102-L241 HydrophobicContact CD2-CD1 4.38Å; W102-L241 HydrophobicContact CZ2-CD1 3.69Å
103E98.7Very high98.2Very high6 Ų632.3 Ų32.33%0.02820%0.199CC..  trans-82.789.3171.3-62.9-143.4-163.400109.7P105 G116 D117 N118 D119 T153 W155 T224E103-P105 WeakPolarHBondContact O-CD 3.35Å; E103-G116 CarbonylContact O-C 3.54Å; E103-D117 WeakPolarHBondContact CB-OD1 3.35Å; E103-N118 VanDerWaalsContact O-CA 3.24Å; E103-N118 WeakPolarHBondContact O-CA 3.22Å; E103-N118 PolarHBondContact O-N 3.45Å; E103-D119 PolarHBondContact N-O 3.43Å; E103-T153 WeakPolarHBondContact OE2-CG2 3.25Å; E103-T153 VanDerWaalsContact OE2-O 3.09Å; E103-W155 WeakPolarHBondContact OE1-CB 3.48Å; E103-W155 PolarHBondContact OE1-N 2.99Å; E103-T224 HydrophobicContact CG-CG2 4.09Å
104D98.3Very high98.2Very high26 Ų2633.4 Ų33.414%0.13921%0.206CC..  trans-60.1118-174.2-173.5-15.4000111.9W102 G106 H107 G116 F227W102-D104 HydrophobicContact CD2-CB 4.34Å; W102-D104 HydrophobicContact CE3-CB 3.9Å; W102-D104 HydrophobicContact CH2-CB 4.04Å; W102-D104 WeakPolarHBondContact CH2-OD1 3.48Å; W102-D104 HydrophobicContact CZ2-CB 4.47Å; W102-D104 HydrophobicContact CZ3-CB 3.72Å; W102-D104 VanDerWaalsContact CZ3-CG 3.44Å; W102-D104 PolarHBondContact O-N 3.36Å; D104-G106 PolarHBondContact O-N 3.16Å; D104-G106 WeakPolarHBondContact OD1-CA 3.41Å; D104-G106 PolarHBondContact OD1-N 3.06Å; D104-H107 HydrophobicContact CB-CB 4.01Å; D104-H107 WeakPolarHBondContact O-CB 3.42Å; D104-H107 PolarHBondContact O-N 2.7Å; D104-G116 PolarHBondContact O-N 2.91Å; D104-F227 HydrophobicContact CB-CB 4.05Å; D104-F227 HydrophobicContact CB-CD1 4.43Å; D104-F227 HydrophobicContact CB-CD2 4.08Å; D104-F227 HydrophobicContact CB-CG 3.94Å
105P97.7Very high98.2Very high53 Ų5335.9 Ų35.934%0.34422%0.222SC..THydrogen-bonded Turntrans-69.5-13.6178.931.4-36.9000113W102 E103 C115 G116 N118W102-P105 HydrophobicContact CZ2-CG 4.22Å; E103-P105 WeakPolarHBondContact O-CD 3.35Å; P105-C115 VanDerWaalsContact O-CB 3.28Å; P105-C115 WeakPolarHBondContact O-CB 3.4Å; P105-C115 PolarHBondContact O-SG 2.99Å; P105-C115 VanDerWaalsContact O-SG 3.41Å; P105-G116 WeakPolarHBondContact CA-O 3.35Å; P105-N118 HydrophobicContact CB-CB 4.14Å; P105-N118 WeakPolarHBondContact CD-OD1 3.31Å; P105-N118 HydrophobicContact CG-CB 3.84Å; P105-N118 WeakPolarHBondContact CG-OD1 3.38Å
106G97Very high98.1Very high69 Ų6935.2 Ų35.271%0.71122%0.221SC*.THydrogen-bonded Turntrans-82-12.6170.400000113.7D104D104-G106 PolarHBondContact O-N 3.16Å; D104-G106 WeakPolarHBondContact OD1-CA 3.41Å; D104-G106 PolarHBondContact OD1-N 3.06Å
107H97.2Very high98.1Very high78 Ų7836.4 Ų36.436%0.36123%0.228SC..  trans-99.4124.5178.7179.473.5000111.1D104 C115 G116 F227D104-H107 HydrophobicContact CB-CB 4.01Å; D104-H107 WeakPolarHBondContact O-CB 3.42Å; D104-H107 PolarHBondContact O-N 2.7Å; H107-C115 VanDerWaalsContact O-CA 3.25Å; H107-C115 WeakPolarHBondContact O-CA 3.43Å; H107-G116 PolarHBondContact O-N 3.09Å; H107-F227 HydrophobicContact CB-CE1 4.39Å; H107-F227 HydrophobicContact CB-CE2 4.31Å; H107-F227 HydrophobicContact CB-CZ 4.02Å; H107-F227 AromaticContact CD2-CE2 3.75Å; H107-F227 AromaticContact CD2-CZ 3.51Å; H107-F227 AromaticContact CE1-CZ 3.91Å; H107-F227 AromaticContact CG-CE2 3.98Å; H107-F227 AromaticContact CG-CZ 3.46Å; H107-F227 VanDerWaalsContact CG-CZ 3.46Å; H107-F227 AromaticContact ND1-CZ 3.73Å; H107-F227 AromaticContact NE2-CZ 3.79Å
108K97.9Very high98.1Very high140 Ų14038.1 Ų38.161%0.60924%0.236SC*.BIsolated β-bridgetrans-91.3112.6172-170.9179.3-171.5178.10109.8G113 C114K108-G113 VanDerWaalsContact CE-C 3.46Å; K108-G113 WeakPolarHBondContact CE-O 3.05Å; K108-C114 WeakPolarHBondContact CA-O 3.34Å
109D98.3Very high98Very high24 Ų2440.7 Ų40.713%0.12825%0.251CS..  trans-67136.1177.2-177.7-82.1000110.5D111 T112 G113 C114 T153D109-D111 WeakPolarHBondContact OD1-CA 3.44Å; D109-D111 WeakPolarHBondContact OD1-CB 3.4Å; D109-D111 PolarHBondContact OD1-N 2.89Å; D109-T112 PolarHBondContact OD1-N 3.34Å; D109-G113 VanDerWaalsContact O-CA 3.25Å; D109-G113 WeakPolarHBondContact O-CA 3.38Å; D109-G113 PolarHBondContact O-N 2.9Å; D109-C114 PolarHBondContact N-O 3.18Å; D109-T153 HydrophobicContact CB-CG2 4.16Å
110S97Very high98Very high111 Ų11141 Ų4178%0.77625%0.252SS*.THydrogen-bonded Turntrans-76.5-25.6-175.151.30000113.8
111D96.9Very high98Very high69 Ų6939.8 Ų39.837%0.36925%0.247SC..THydrogen-bonded Turntrans-86.6-39.7-175.4-71.2-50.5000111.6D109 W155 F207 F216D109-D111 WeakPolarHBondContact OD1-CA 3.44Å; D109-D111 WeakPolarHBondContact OD1-CB 3.4Å; D109-D111 PolarHBondContact OD1-N 2.89Å; D111-W155 HydrophobicContact CB-CH2 4.4Å; D111-F207 HydrophobicContact CB-CE1 4.1Å; D111-F207 HydrophobicContact CB-CE2 3.96Å; D111-F207 HydrophobicContact CB-CZ 3.39Å; D111-F216 WeakPolarHBondContact OD2-CZ 3.31Å
112T97.3Very high98Very high19 Ų1940.6 Ų40.612%0.11725%0.251CS..THydrogen-bonded Turntrans-87.2-28.8175.970.80000112.7D109 C114 A146 T153 W155 A206D109-T112 PolarHBondContact OD1-N 3.34Å; T112-C114 PolarHBondContact O-N 2.82Å; T112-C114 PolarHBondContact OG1-N 3.36Å; T112-A146 HydrophobicContact CG2-CB 4.24Å; T112-T153 HydrophobicContact CG2-CG2 3.81Å; T112-T153 PolarHBondContact OG1-OG1 2.84Å; T112-W155 HydrophobicContact CG2-CZ2 4.22Å; T112-A206 HydrophobicContact CG2-CB 4.01Å
113G97.8Very high98Very high36 Ų3640.5 Ų40.537%0.37125%0.251SS..  trans71.115.4-170.300000113.9K108 D109K108-G113 VanDerWaalsContact CE-C 3.46Å; K108-G113 WeakPolarHBondContact CE-O 3.05Å; D109-G113 VanDerWaalsContact O-CA 3.25Å; D109-G113 WeakPolarHBondContact O-CA 3.38Å; D109-G113 PolarHBondContact O-N 2.9Å
114C98.3Very high98.1Very high23 Ų2340.2 Ų40.216%0.15525%0.249CC..SBendtrans-116.1162-179.7-700000111.4K108 D109 T112 G151 T153K108-C114 WeakPolarHBondContact CA-O 3.34Å; D109-C114 PolarHBondContact N-O 3.18Å; T112-C114 PolarHBondContact O-N 2.82Å; T112-C114 PolarHBondContact OG1-N 3.36Å; C114-G151 WeakPolarHBondContact CB-O 3.22Å; C114-G151 PolarHBondContact SG-O 2.83Å; C114-T153 WeakPolarHBondContact CB-OG1 3.42Å; C114-T153 PolarHBondContact O-OG1 2.69Å; C114-T153 VanDerWaalsContact O-OG1 3.05Å
115C98.2Very high98.1Very high51 Ų5139 Ų3935%0.34524%0.243SC..EExtended strand (participates in β ladder)trans-84.1156.2170.2-69.50000110.9P105 H107 E152 T153P105-C115 VanDerWaalsContact O-CB 3.28Å; P105-C115 WeakPolarHBondContact O-CB 3.4Å; P105-C115 PolarHBondContact O-SG 2.99Å; P105-C115 VanDerWaalsContact O-SG 3.41Å; H107-C115 VanDerWaalsContact O-CA 3.25Å; H107-C115 WeakPolarHBondContact O-CA 3.43Å; C115-E152 CarbonylContact O-C 3.59Å; C115-E152 WeakPolarHBondContact O-CA 3.34Å; C115-T153 PolarHBondContact O-N 2.96Å
116G98.1Very high98.1Very high5 Ų536.6 Ų36.65%0.05223%0.227CC..EExtended strand (participates in β ladder)trans-59.9153.317500000113.5E103 D104 P105 H107 N118E103-G116 CarbonylContact O-C 3.54Å; D104-G116 PolarHBondContact O-N 2.91Å; P105-G116 WeakPolarHBondContact CA-O 3.35Å; H107-G116 PolarHBondContact O-N 3.09Å; G116-N118 PolarHBondContact O-N 2.87Å
117D98.1Very high98.2Very high26 Ų2633.3 Ų33.314%0.13919%0.194CC..  trans-79.42.2-178.271.8-6.2000114.8E103 D119 E152 T153E103-D117 WeakPolarHBondContact CB-OD1 3.35Å; D117-D119 VanDerWaalsContact C-N 3.31Å; D117-D119 PolarHBondContact O-N 2.78Å; D117-D119 PolarHBondContact OD1-N 2.88Å; D117-E152 HydrophobicContact CB-CB 4.01Å; D117-T153 PolarHBondContact N-O 2.94Å
118N98.4Very high98.2Very high37 Ų3733.5 Ų33.520%0.19820%0.197CC..SBendtrans71.514.5178.6-169.559.2000115.6W102 E103 P105 G116W102-N118 VanDerWaalsContact CZ2-OD1 3.3Å; W102-N118 WeakPolarHBondContact CZ2-OD1 3.2Å; W102-N118 PolarHBondContact NE1-O 3.2Å; W102-N118 PolarHBondContact NE1-OD1 3.48Å; E103-N118 VanDerWaalsContact O-CA 3.24Å; E103-N118 WeakPolarHBondContact O-CA 3.22Å; E103-N118 PolarHBondContact O-N 3.45Å; P105-N118 HydrophobicContact CB-CB 4.14Å; P105-N118 WeakPolarHBondContact CD-OD1 3.31Å; P105-N118 HydrophobicContact CG-CB 3.84Å; P105-N118 WeakPolarHBondContact CG-OD1 3.38Å; G116-N118 PolarHBondContact O-N 2.87Å
119D98.6Very high98.2Very high55 Ų5531.8 Ų31.829%0.29419%0.19SC..SBendtrans-112.4171.7176.5-78.2-37.2000112.2T63 W102 E103 D117T63-D119 WeakPolarHBondContact CG2-OD1 3.16Å; T63-D119 PolarHBondContact OG1-OD1 2.93Å; W102-D119 WeakPolarHBondContact CA-O 3.47Å; E103-D119 PolarHBondContact N-O 3.43Å; D117-D119 VanDerWaalsContact C-N 3.31Å; D117-D119 PolarHBondContact O-N 2.78Å; D117-D119 PolarHBondContact OD1-N 2.88Å
120P98.8Very high98.2Very high6 Ų633.6 Ų33.64%0.03920%0.202CC..PPolyproline II helixtrans-66.6152.7169.8-17.832.3000111.7F31 T63 A97 T101 D122F31-P120 HydrophobicContact CD1-CG 4.43Å; F31-P120 HydrophobicContact CD2-CB 4.44Å; F31-P120 HydrophobicContact CD2-CG 3.71Å; F31-P120 HydrophobicContact CE1-CG 4.29Å; F31-P120 HydrophobicContact CE2-CB 4.28Å; F31-P120 HydrophobicContact CE2-CG 3.65Å; F31-P120 HydrophobicContact CG-CG 4.17Å; F31-P120 HydrophobicContact CZ-CG 3.92Å; T63-P120 HydrophobicContact CG2-CG 4.46Å; A97-P120 HydrophobicContact CB-CB 3.88Å; T101-P120 WeakPolarHBondContact O-CA 3.47Å; P120-D122 PolarHBondContact O-N 2.83Å
121I98.9Very high98.3Very high0 Ų028.5 Ų28.50%017%0.166CC..PPolyproline II helixtrans-65.5132.7-178-157.7175.1000111.4A97 I98 T101 W155 V157 T220 V221 T224A97-I121 VanDerWaalsContact CA-O 3.29Å; A97-I121 WeakPolarHBondContact CA-O 3.31Å; I98-I121 HydrophobicContact CB-CG2 3.86Å; I98-I121 HydrophobicContact CD1-CG2 4.08Å; I98-I121 HydrophobicContact CG1-CG2 4.03Å; I98-I121 PolarHBondContact N-O 2.92Å; T101-I121 HydrophobicContact CG2-CG2 3.84Å; T101-I121 WeakPolarHBondContact OG1-CG2 3.43Å; T101-I121 PolarHBondContact OG1-N 2.81Å; I121-W155 HydrophobicContact CD1-CB 3.78Å; I121-W155 HydrophobicContact CD1-CG 4.4Å; I121-W155 HydrophobicContact CG1-CB 3.81Å; I121-V157 HydrophobicContact CD1-CG2 3.7Å; I121-V157 HydrophobicContact CG1-CG2 3.98Å; I121-T220 HydrophobicContact CD1-CG2 3.81Å; I121-V221 HydrophobicContact CD1-CG2 4.1Å; I121-V221 HydrophobicContact CG2-CG2 4.34Å; I121-T224 HydrophobicContact CB-CG2 4.44Å; I121-T224 HydrophobicContact CD1-CG2 4.11Å
122D98.9Very high98.4Very high16 Ų1629 Ų299%0.08618%0.175CC..EExtended strand (participates in β ladder)trans-81.6151.8-173.1-76.3-55.1000113.7Y95 G96 P120 W155 K156 V157Y95-D122 HydrophobicContact CE2-CB 4.27Å; Y95-D122 WeakPolarHBondContact OH-CB 3.21Å; Y95-D122 PolarHBondContact OH-OD1 3.29Å; Y95-D122 PolarHBondContact OH-OD2 3.05Å; G96-D122 CarbonylContact O-C 3.53Å; G96-D122 WeakPolarHBondContact O-CA 3.38Å; P120-D122 PolarHBondContact O-N 2.83Å; D122-W155 PolarHBondContact N-O 2.91Å; D122-K156 HydrophobicContact CB-CD 3.8Å; D122-K156 IonicContact OD2-NZ 3.13Å; D122-K156 PolarHBondContact OD2-NZ 3.23Å; D122-V157 WeakPolarHBondContact O-CB 3.44Å; D122-V157 WeakPolarHBondContact O-CG2 3.49Å; D122-V157 PolarHBondContact O-N 3.43Å
123I98.9Very high98.5Very high0 Ų031.3 Ų31.30%018%0.181CC..EExtended strand (participates in β ladder)trans-126.2147.1175.367.3101.2000112.7A47 Y95 G96 I98 D125 V157 V159A47-I123 HydrophobicContact CB-CD1 4.21Å; A47-I123 HydrophobicContact CB-CG1 4.14Å; Y95-I123 WeakPolarHBondContact CA-O 3.36Å; Y95-I123 VanDerWaalsContact CD2-O 3.31Å; Y95-I123 WeakPolarHBondContact CD2-O 3.49Å; G96-I123 PolarHBondContact N-O 3.4Å; G96-I123 PolarHBondContact O-N 3.26Å; I98-I123 HydrophobicContact CD1-CG2 3.94Å; I98-I123 HydrophobicContact CG1-CG2 3.39Å; I123-D125 HydrophobicContact CD1-CB 4.09Å; I123-V157 CarbonylContact C-O 3.49Å; I123-V157 VanDerWaalsContact CA-O 3.32Å; I123-V157 WeakPolarHBondContact CA-O 3.47Å; I123-V157 HydrophobicContact CG2-CB 4.29Å; I123-V159 HydrophobicContact CB-CG1 4.35Å; I123-V159 HydrophobicContact CB-CG2 4.08Å; I123-V159 HydrophobicContact CD1-CG2 4.04Å; I123-V159 HydrophobicContact CG2-CG1 4.2Å
124C98.9Very high98.5Very high0 Ų029.9 Ų29.90%017%0.166CC..EExtended strand (participates in β ladder)trans-119.7100.5167.1-64.80000108.6W93 V157 I158 V159W93-C124 HydrophobicContact CB-CB 4.06Å; W93-C124 HydrophobicContact CD2-CB 3.73Å; W93-C124 HydrophobicContact CE3-CB 4.13Å; W93-C124 VanDerWaalsContact CE3-SG 3.53Å; W93-C124 HydrophobicContact CG-CB 3.63Å; C124-V157 PolarHBondContact N-O 3.07Å; C124-I158 HydrophobicContact CB-CD1 3.8Å; C124-V159 PolarHBondContact O-N 3.43Å
125D98.9Very high98.5Very high1 Ų130.7 Ų30.71%0.00517%0.168CC..EExtended strand (participates in β ladder)trans-81.6118.8175.8166.445.9000111.2W93 N94 I123 G127 I137 V159 I160 N161W93-D125 WeakPolarHBondContact CB-O 3.1Å; N94-D125 HydrophobicContact CB-CB 4.14Å; N94-D125 PolarHBondContact N-O 2.81Å; N94-D125 PolarHBondContact ND2-OD2 2.88Å; N94-D125 PolarHBondContact O-N 3.45Å; I123-D125 HydrophobicContact CD1-CB 4.09Å; D125-G127 PolarHBondContact OD1-N 3.33Å; D125-G127 VanDerWaalsContact OD1-N 3.13Å; D125-I137 HydrophobicContact CB-CD1 4.31Å; D125-V159 WeakPolarHBondContact CA-O 3.16Å; D125-V159 HydrophobicContact CB-CG2 3.87Å; D125-I160 WeakPolarHBondContact OD1-CA 3.29Å; D125-N161 PolarHBondContact OD1-N 3.4Å
126I98.8Very high98.6Very high2 Ų229.6 Ų29.61%0.0116%0.16CC..  trans-93.13.8-173.676.5176.8000113.6L142 I158 V159 I160 F170 V176 K180 Y183I126-L142 HydrophobicContact CD1-CD1 3.62Å; I126-L142 HydrophobicContact CG1-CD1 4.39Å; I126-I158 HydrophobicContact CG2-CG2 3.82Å; I126-V159 WeakPolarHBondContact CG1-O 3.2Å; I126-V159 PolarHBondContact N-O 2.74Å; I126-I160 HydrophobicContact CG1-CB 4.06Å; I126-I160 HydrophobicContact CG1-CD1 4.17Å; I126-I160 HydrophobicContact CG1-CG1 4.17Å; I126-F170 HydrophobicContact CD1-CD1 4.23Å; I126-F170 HydrophobicContact CD1-CE1 4.35Å; I126-V176 HydrophobicContact CD1-CB 4.47Å; I126-V176 HydrophobicContact CD1-CG1 3.96Å; I126-V176 HydrophobicContact CD1-CG2 3.72Å; I126-K180 HydrophobicContact CD1-CD 4.36Å; I126-K180 PolarHBondContact O-NZ 2.93Å; I126-Y183 HydrophobicContact CB-CE1 3.87Å; I126-Y183 HydrophobicContact CG2-CD1 4.37Å; I126-Y183 HydrophobicContact CG2-CE1 3.55Å
127G98.4Very high98.6Very high1 Ų129.7 Ų29.71%0.0116%0.159CC..  trans-62.3161179.500000113.5R53 D125 D164R53-G127 PolarHBondContact NH1-O 3.02Å; D125-G127 PolarHBondContact OD1-N 3.33Å; D125-G127 VanDerWaalsContact OD1-N 3.13Å; G127-D164 VanDerWaalsContact CA-OD2 3.28Å; G127-D164 WeakPolarHBondContact CA-OD2 3.31Å
128N97.3Very high98.6Very high82 Ų8232.2 Ų32.244%0.43917%0.168SC..SBendtrans-74.4-32.7-175.7-67.2-47.1000112.6R53 V130 D164 E166R53-N128 PolarHBondContact NH2-O 3.29Å; N128-V130 PolarHBondContact O-N 3.27Å; N128-D164 PolarHBondContact N-OD2 2.97Å; N128-D164 PolarHBondContact ND2-OD1 3.26Å; N128-E166 PolarHBondContact ND2-OE2 2.9Å
129K98.3Very high98.6Very high103 Ų10330.4 Ų30.445%0.44816%0.159SC..SBendtrans-63.6133.1176.8-175.4-175.9177-1690110.3N94 C131 E135N94-K129 PolarHBondContact ND2-O 3Å; K129-C131 PolarHBondContact O-N 2.9Å; K129-E135 IonicContact NZ-OE1 3.07Å; K129-E135 PolarHBondContact NZ-OE1 3.08Å; K129-E135 IonicContact NZ-OE2 2.82Å
130V98.8Very high98.6Very high63 Ų6329 Ų2938%0.38215%0.15SC..  trans-82.1110.4161.8-178.70000106.6P52 R53 W54 N128P52-V130 HydrophobicContact CB-CG1 4.08Å; R53-V130 HydrophobicContact CB-CG1 4.46Å; R53-V130 HydrophobicContact CB-CG2 4.47Å; W54-V130 HydrophobicContact CE3-CG2 4.09Å; W54-V130 HydrophobicContact CZ3-CG2 3.95Å; N128-V130 PolarHBondContact O-N 3.27Å
131C98.6Very high98.6Very high3 Ų328.8 Ų28.82%0.0215%0.148CC..PPolyproline II helixtrans-74162.2-177.6-77.10000111.7V49 P52 N94 K129 E135V49-C131 HydrophobicContact CB-CB 4.31Å; V49-C131 HydrophobicContact CG1-CB 3.85Å; V49-C131 HydrophobicContact CG2-CB 3.85Å; P52-C131 VanDerWaalsContact CB-O 3.24Å; P52-C131 WeakPolarHBondContact CB-O 3.47Å; P52-C131 WeakPolarHBondContact CG-O 3.29Å; N94-C131 HydrophobicContact CB-CB 4.24Å; N94-C131 PolarHBondContact OD1-N 3.09Å; K129-C131 PolarHBondContact O-N 2.9Å; C131-E135 WeakPolarHBondContact CA-OE2 3.31Å; C131-E135 WeakPolarHBondContact CB-OE2 3.41Å
132S98.5Very high98.6Very high80 Ų8028.8 Ų28.856%0.55915%0.148SC*.PPolyproline II helixtrans-86.7149.6172.3-61.20000110.7V49 G134 E135V49-S132 WeakPolarHBondContact CG1-O 3.35Å; S132-G134 PolarHBondContact O-N 2.71Å; S132-E135 PolarHBondContact N-OE2 3.02Å; S132-E135 WeakPolarHBondContact O-CB 3.25Å; S132-E135 PolarHBondContact O-N 3.27Å; S132-E135 VanDerWaalsContact O-N 3.09Å
133R98.6Very high98.6Very high68 Ų6828 Ų2826%0.25714%0.144SC..THydrogen-bonded Turntrans-61.8134.7171.2172166.757.6-103.8-3110.1Y16 E50 P52 L70 E135Y16-R133 PolarHBondContact OH-NH2 2.83Å; E50-R133 WeakPolarHBondContact O-CD 3.11Å; E50-R133 WeakPolarHBondContact O-CG 3.17Å; P52-R133 HydrophobicContact CG-CB 4.17Å; L70-R133 HydrophobicContact CD1-CG 3.68Å; R133-E135 PolarHBondContact O-N 3.25Å
134G98.6Very high98.6Very high5 Ų528 Ų285%0.05214%0.144CC..THydrogen-bonded Turntrans75.36.6-174.900000114.3I5 F20 V49 S132I5-G134 WeakPolarHBondContact CG2-O 3.3Å; F20-G134 WeakPolarHBondContact CE1-O 3.49Å; V49-G134 WeakPolarHBondContact O-CA 3.4Å; V49-G134 PolarHBondContact O-N 2.87Å; S132-G134 PolarHBondContact O-N 2.71Å
135E98.6Very high98.6Very high41 Ų4128 Ų2819%0.19214%0.144CC..  trans-67.2133.2170.7-167.4176.7170.100109.7V49 K129 C131 S132 R133 I137V49-E135 HydrophobicContact CB-CB 4.33Å; V49-E135 HydrophobicContact CG2-CB 4.36Å; V49-E135 PolarHBondContact N-O 3.37Å; K129-E135 IonicContact NZ-OE1 3.07Å; K129-E135 PolarHBondContact NZ-OE1 3.08Å; K129-E135 IonicContact NZ-OE2 2.82Å; C131-E135 WeakPolarHBondContact CA-OE2 3.31Å; C131-E135 WeakPolarHBondContact CB-OE2 3.41Å; S132-E135 PolarHBondContact N-OE2 3.02Å; S132-E135 WeakPolarHBondContact O-CB 3.25Å; S132-E135 PolarHBondContact O-N 3.27Å; S132-E135 VanDerWaalsContact O-N 3.09Å; R133-E135 PolarHBondContact O-N 3.25Å; E135-I137 HydrophobicContact CB-CG2 4.46Å; E135-I137 HydrophobicContact CG-CG2 3.74Å
136V98.8Very high98.6Very high28 Ų2828 Ų2817%0.1715%0.145CC..EExtended strand (participates in β ladder)trans-100.1108.5171.9-175.60000108F3 F20 V34 H46 A47 I48F3-V136 HydrophobicContact CB-CB 4.08Å; F3-V136 HydrophobicContact CB-CG2 3.72Å; F3-V136 HydrophobicContact CD2-CB 3.6Å; F3-V136 HydrophobicContact CD2-CG1 3.61Å; F3-V136 HydrophobicContact CD2-CG2 3.96Å; F3-V136 HydrophobicContact CE2-CB 4.32Å; F3-V136 HydrophobicContact CE2-CG1 3.8Å; F3-V136 HydrophobicContact CG-CB 4.04Å; F3-V136 HydrophobicContact CG-CG1 4.33Å; F3-V136 HydrophobicContact CG-CG2 3.86Å; F20-V136 HydrophobicContact CD1-CG2 4.15Å; F20-V136 HydrophobicContact CE1-CG2 4.02Å; V34-V136 HydrophobicContact CG1-CG1 3.94Å; H46-V136 HydrophobicContact CB-CG1 4.17Å; A47-V136 CarbonylContact O-C 3.59Å; A47-V136 WeakPolarHBondContact O-CA 3.19Å; I48-V136 HydrophobicContact CD1-CB 4.43Å; I48-V136 HydrophobicContact CD1-CG1 4.12Å; I48-V136 HydrophobicContact CD1-CG2 3.7Å
137I98.7Very high98.6Very high6 Ų627.9 Ų27.93%0.03114%0.144CC..EExtended strand (participates in β ladder)trans-105.2163.4-176.559.4170.1000111.1H46 A47 V49 D125 E135 V139 N161H46-I137 CarbonylContact C-O 3.59Å; H46-I137 VanDerWaalsContact CA-O 3.31Å; H46-I137 WeakPolarHBondContact CA-O 3.33Å; A47-I137 HydrophobicContact CB-CG1 4.04Å; A47-I137 PolarHBondContact N-O 3.45Å; A47-I137 PolarHBondContact O-N 2.77Å; V49-I137 HydrophobicContact CG2-CD1 3.82Å; V49-I137 HydrophobicContact CG2-CG1 3.96Å; V49-I137 HydrophobicContact CG2-CG2 4.2Å; D125-I137 HydrophobicContact CB-CD1 4.31Å; E135-I137 HydrophobicContact CB-CG2 4.46Å; E135-I137 HydrophobicContact CG-CG2 3.74Å; I137-V139 HydrophobicContact CD1-CG1 3.54Å; I137-V139 HydrophobicContact CG1-CG1 3.7Å; I137-N161 HydrophobicContact CD1-CB 4.45Å
138K98.8Very high98.6Very high79 Ų7929.6 Ų29.634%0.34315%0.152SC..EExtended strand (participates in β ladder)trans-105.4129.5173-59.3174.6-165.8155.70108.2A38 I44 F45 N161 T162A38-K138 HydrophobicContact CB-CB 4.24Å; A38-K138 HydrophobicContact CB-CD 3.99Å; A38-K138 HydrophobicContact CB-CG 3.7Å; I44-K138 HydrophobicContact CG2-CB 4.01Å; F45-K138 CarbonylContact O-C 3.45Å; F45-K138 WeakPolarHBondContact O-CA 3.18Å; K138-N161 CarbonylContact O-C 3.55Å; K138-N161 WeakPolarHBondContact O-CA 3.47Å; K138-N161 PolarHBondContact O-OD1 2.93Å; K138-T162 HydrophobicContact CB-CG2 4.38Å; K138-T162 WeakPolarHBondContact CB-OG1 3.44Å; K138-T162 PolarHBondContact O-N 3.22Å; K138-T162 PolarHBondContact O-OG1 2.65Å
139V98.8Very high98.5Very high0 Ų026.5 Ų26.50%014%0.136CC..EExtended strand (participates in β ladder)trans-130143.2-169.8-59.10000112.1F45 A47 I137 V159 I160F45-V139 HydrophobicContact CB-CG2 4.1Å; F45-V139 PolarHBondContact N-O 2.98Å; F45-V139 VanDerWaalsContact N-O 3.1Å; F45-V139 PolarHBondContact O-N 2.8Å; A47-V139 HydrophobicContact CB-CG1 3.95Å; A47-V139 HydrophobicContact CB-CG2 3.97Å; I137-V139 HydrophobicContact CD1-CG1 3.54Å; I137-V139 HydrophobicContact CG1-CG1 3.7Å; V139-V159 HydrophobicContact CB-CB 3.89Å; V139-V159 HydrophobicContact CB-CG1 4.5Å; V139-V159 HydrophobicContact CB-CG2 3.87Å; V139-V159 HydrophobicContact CG1-CB 4.48Å; V139-V159 HydrophobicContact CG1-CG2 3.91Å; V139-V159 HydrophobicContact CG2-CB 4.11Å; V139-V159 HydrophobicContact CG2-CG1 4.17Å; V139-V159 HydrophobicContact CG2-CG2 4.17Å; V139-I160 WeakPolarHBondContact CA-O 3.32Å
140K98.7Very high98.2Very high25 Ų2526.7 Ų26.711%0.10914%0.139CC..EExtended strand (participates in β ladder)trans-96.7125.5167.8-178.916755.7170.10108.7I44 L142 V159 I160 T162 A167 F170 N171I44-K140 HydrophobicContact CD1-CB 4.07Å; I44-K140 HydrophobicContact CD1-CG 4.4Å; K140-L142 HydrophobicContact CG-CD2 4.47Å; K140-V159 CarbonylContact O-C 3.56Å; K140-V159 VanDerWaalsContact O-CA 3.28Å; K140-V159 WeakPolarHBondContact O-CA 3.42Å; K140-I160 HydrophobicContact CB-CG2 4.21Å; K140-I160 PolarHBondContact N-O 3.46Å; K140-I160 PolarHBondContact O-N 2.75Å; K140-T162 HydrophobicContact CB-CG2 4.42Å; K140-A167 WeakPolarHBondContact CE-O 3.34Å; K140-A167 PolarHBondContact NZ-O 2.97Å; K140-F170 WeakPolarHBondContact CE-O 3.41Å; K140-F170 PolarHBondContact NZ-O 2.83Å; K140-N171 PolarHBondContact NZ-OD1 3.36Å
141V98.9Very high98Very high1 Ų125.9 Ų25.91%0.00614%0.143CC..EExtended strand (participates in β ladder)trans-74.3135.8175.6174.10000110.1F45 V157 V159 R214 A217 I218F45-V141 HydrophobicContact CD2-CG2 3.57Å; F45-V141 HydrophobicContact CE2-CG2 3.66Å; V141-V157 HydrophobicContact CG1-CG1 3.86Å; V141-V157 HydrophobicContact CG2-CG1 4.08Å; V141-V159 HydrophobicContact CG2-CG1 4.14Å; V141-R214 WeakPolarHBondContact O-CD 3.34Å; V141-R214 WeakPolarHBondContact O-CG 3.5Å; V141-R214 PolarHBondContact O-NE 3.42Å; V141-A217 HydrophobicContact CG1-CB 3.55Å; V141-I218 HydrophobicContact CB-CG1 4.11Å; V141-I218 HydrophobicContact CG1-CG1 4.07Å
142L98.9Very high98Very high0 Ų030.1 Ų30.10%016%0.162CC..EExtended strand (participates in β ladder)trans-116.8-32.5-178.5-56.7177.2000112.4I126 K140 I158 I160 F170 N172 I173 V176 R214I126-L142 HydrophobicContact CD1-CD1 3.62Å; I126-L142 HydrophobicContact CG1-CD1 4.39Å; K140-L142 HydrophobicContact CG-CD2 4.47Å; L142-I158 HydrophobicContact CB-CG2 4.44Å; L142-I158 PolarHBondContact N-O 2.93Å; L142-I160 HydrophobicContact CD1-CB 4.1Å; L142-I160 HydrophobicContact CD1-CG2 4.04Å; L142-I160 HydrophobicContact CD2-CG2 4.32Å; L142-I160 HydrophobicContact CG-CG2 4.38Å; L142-F170 HydrophobicContact CD1-CB 3.89Å; L142-F170 HydrophobicContact CD1-CG 4.46Å; L142-F170 HydrophobicContact CD2-CB 3.84Å; L142-F170 VanDerWaalsContact CD2-O 3.26Å; L142-F170 WeakPolarHBondContact CD2-O 3.38Å; L142-N172 CarbonylContact O-C 3.55Å; L142-N172 PolarHBondContact O-OD1 3.11Å; L142-I173 WeakPolarHBondContact O-CA 3.34Å; L142-I173 WeakPolarHBondContact O-CB 3.37Å; L142-I173 PolarHBondContact O-N 3Å; L142-V176 HydrophobicContact CB-CG2 4.36Å; L142-V176 HydrophobicContact CD1-CG2 3.69Å; L142-R214 WeakPolarHBondContact O-CA 3.42Å; L142-R214 PolarHBondContact O-N 2.92Å; L142-R214 VanDerWaalsContact O-N 3.15Å
143G98.9Very high98Very high0 Ų026.4 Ų26.40%014%0.136CC..EExtended strand (participates in β ladder)trans177.1-172.6179.600000111.6I158 K212G143-I158 PolarHBondContact N-O 3.02Å; G143-I158 PolarHBondContact O-N 3.47Å; G143-K212 CarbonylContact C-O 3.38Å; G143-K212 WeakPolarHBondContact CA-O 3.49Å
144T98.9Very high98Very high0 Ų023.5 Ų23.50%013%0.126CC..EExtended strand (participates in β ladder)trans-148.5154.4177.5-169.60000112W155 K156 F211 K212 F216 A217T144-W155 HydrophobicContact CG2-CE3 3.93Å; T144-W155 HydrophobicContact CG2-CZ3 3.98Å; T144-K156 WeakPolarHBondContact CA-O 3.46Å; T144-K156 PolarHBondContact OG1-O 2.57Å; T144-F211 WeakPolarHBondContact O-CA 3.43Å; T144-K212 HydrophobicContact CG2-CB 4.01Å; T144-K212 PolarHBondContact N-O 2.6Å; T144-K212 PolarHBondContact O-N 3.14Å; T144-F216 HydrophobicContact CG2-CD1 3.78Å; T144-F216 HydrophobicContact CG2-CE1 4.12Å; T144-A217 HydrophobicContact CG2-CB 3.81Å
145L98.9Very high98Very high0 Ų023.5 Ų23.50%012%0.124CC..EExtended strand (participates in β ladder)trans-117.7132174.6178.865.5000109.6L147 K156 T187 V188 F191 F205 F211L145-L147 PolarHBondContact O-N 2.81Å; L145-K156 HydrophobicContact CB-CB 4.29Å; L145-K156 PolarHBondContact N-O 3.07Å; L145-K156 PolarHBondContact O-N 2.68Å; L145-T187 HydrophobicContact CD2-CG2 4.19Å; L145-V188 HydrophobicContact CD1-CG2 4.08Å; L145-V188 HydrophobicContact CD2-CG2 3.99Å; L145-F191 HydrophobicContact CD2-CD2 4.27Å; L145-F205 HydrophobicContact CD1-CD1 3.78Å; L145-F205 HydrophobicContact CD1-CE1 4.21Å; L145-F205 HydrophobicContact CD2-CD1 3.99Å; L145-F205 HydrophobicContact CD2-CE1 3.58Å; L145-F205 HydrophobicContact CG-CD1 3.82Å; L145-F205 HydrophobicContact CG-CE1 3.95Å; L145-F211 HydrophobicContact CB-CD1 3.89Å; L145-F211 HydrophobicContact CB-CE1 3.65Å; L145-F211 HydrophobicContact CB-CZ 4.26Å; L145-F211 HydrophobicContact CD1-CE1 4.4Å; L145-F211 HydrophobicContact CD1-CE2 4.39Å; L145-F211 HydrophobicContact CD1-CZ 4.29Å; L145-F211 HydrophobicContact CD2-CE1 4.13Å; L145-F211 HydrophobicContact CD2-CZ 3.95Å; L145-F211 HydrophobicContact CG-CE1 4.29Å; L145-F211 HydrophobicContact CG-CZ 4.41Å
146A98.6Very high98.1Very high1 Ų121.8 Ų21.81%0.00812%0.116CC..EExtended strand (participates in β ladder)trans-9186-179.500000110.9T112 W155 F205 A206 F207T112-A146 HydrophobicContact CG2-CB 4.24Å; A146-W155 HydrophobicContact CB-CE3 3.88Å; A146-W155 HydrophobicContact CB-CH2 3.78Å; A146-W155 HydrophobicContact CB-CZ3 3.37Å; A146-F205 CarbonylContact O-C 3.58Å; A146-F205 WeakPolarHBondContact O-CA 3.44Å; A146-A206 HydrophobicContact CB-CB 3.66Å; A146-A206 PolarHBondContact O-N 3.03Å; A146-F207 HydrophobicContact CB-CD2 3.94Å; A146-F207 HydrophobicContact CB-CE2 4.09Å
147L98.7Very high98.1Very high0 Ų020.4 Ų20.40%011%0.108CC..EExtended strand (participates in β ladder)trans-75.9141.7174-17567.8000109.5L145 D149 D154 K156 F191 N203 F205L145-L147 PolarHBondContact O-N 2.81Å; L147-D149 HydrophobicContact CD2-CB 4.14Å; L147-D149 HydrophobicContact CG-CB 4.28Å; L147-D154 HydrophobicContact CB-CB 4.28Å; L147-D154 WeakPolarHBondContact CB-O 3.43Å; L147-D154 HydrophobicContact CD2-CB 4.48Å; L147-D154 WeakPolarHBondContact CD2-OD2 3.38Å; L147-D154 PolarHBondContact N-O 3.33Å; L147-D154 PolarHBondContact O-N 2.61Å; L147-K156 HydrophobicContact CB-CG 4.36Å; L147-F191 HydrophobicContact CD1-CB 4Å; L147-F191 HydrophobicContact CD2-CB 4.3Å; L147-F191 HydrophobicContact CD2-CD1 3.92Å; L147-F191 HydrophobicContact CD2-CG 4.32Å; L147-N203 HydrophobicContact CD1-CB 3.61Å; L147-F205 HydrophobicContact CB-CD1 4.44Å; L147-F205 HydrophobicContact CB-CE1 4.4Å; L147-F205 HydrophobicContact CD1-CD1 3.89Å; L147-F205 HydrophobicContact CD1-CE1 3.38Å; L147-F205 HydrophobicContact CD1-CE2 4.44Å; L147-F205 HydrophobicContact CD1-CZ 3.7Å; L147-F205 HydrophobicContact CG-CE1 4.5Å
148I98.3Very high98.1Very high36 Ų3620.1 Ų20.119%0.18511%0.107CC..EExtended strand (participates in β ladder)trans-108.998.4165.3-60.1168.2000106.3E152 Q204I148-E152 CarbonylContact C-O 3.59Å; I148-E152 VanDerWaalsContact CA-O 3.31Å; I148-E152 WeakPolarHBondContact CA-O 3.43Å; I148-Q204 HydrophobicContact CB-CB 4.29Å; I148-Q204 PolarHBondContact N-O 2.91Å; I148-Q204 PolarHBondContact O-N 2.93Å
149D94.4Very high98.1Very high18 Ų1816.4 Ų16.410%0.0969%0.09CC..EExtended strand (participates in β ladder)trans-96.5108.3-177.8-165-50.4000109L147 G151 E152 D154 Y194 K195 N203L147-D149 HydrophobicContact CD2-CB 4.14Å; L147-D149 HydrophobicContact CG-CB 4.28Å; D149-G151 PolarHBondContact O-N 2.97Å; D149-E152 PolarHBondContact N-O 3.38Å; D149-E152 PolarHBondContact O-N 3.47Å; D149-D154 HydrophobicContact CB-CB 4.02Å; D149-Y194 PolarHBondContact OD2-OH 3.35Å; D149-K195 IonicContact OD1-NZ 2.88Å; D149-K195 PolarHBondContact OD1-NZ 3.41Å; D149-K195 WeakPolarHBondContact OD2-CE 3.37Å; D149-K195 IonicContact OD2-NZ 3.89Å; D149-K195 PolarHBondContact OD2-NZ 3.41Å; D149-N203 PolarHBondContact OD2-ND2 3.44Å
150E92.5Very high98.1Very high107 Ų10716.4 Ų16.450%0.59%0.09SC..THydrogen-bonded Turntrans53.623.9177.7-71.1178.6-135.700115.7K195 K200E150-K195 IonicContact OE1-NZ 2.82Å; E150-K195 PolarHBondContact OE1-NZ 3.41Å; E150-K200 IonicContact OE1-NZ 2.71Å; E150-K200 IonicContact OE2-NZ 3.56Å; E150-K200 PolarHBondContact OE2-NZ 3.19Å
151G95.5Very high98.1Very high46 Ų4615.5 Ų15.547%0.4749%0.087SC..THydrogen-bonded Turntrans102.32178.500000114.3C114 D149C114-G151 WeakPolarHBondContact CB-O 3.22Å; C114-G151 PolarHBondContact SG-O 2.83Å; D149-G151 PolarHBondContact O-N 2.97Å
152E98.1Very high98.1Very high91 Ų9117.9 Ų17.943%0.42510%0.101SC..EExtended strand (participates in β ladder)trans-106.3148.9178.2-63.1172.5149.600110.3C115 D117 I148 D149C115-E152 CarbonylContact O-C 3.59Å; C115-E152 WeakPolarHBondContact O-CA 3.34Å; D117-E152 HydrophobicContact CB-CB 4.01Å; I148-E152 CarbonylContact C-O 3.59Å; I148-E152 VanDerWaalsContact CA-O 3.31Å; I148-E152 WeakPolarHBondContact CA-O 3.43Å; D149-E152 PolarHBondContact N-O 3.38Å; D149-E152 PolarHBondContact O-N 3.47Å
153T98.7Very high98Very high2 Ų224.3 Ų24.31%0.01213%0.131CC..EExtended strand (participates in β ladder)trans-72.1129.1168.3-60.10000107.7E103 D109 T112 C114 C115 D117 W155E103-T153 WeakPolarHBondContact OE2-CG2 3.25Å; E103-T153 VanDerWaalsContact OE2-O 3.09Å; D109-T153 HydrophobicContact CB-CG2 4.16Å; T112-T153 HydrophobicContact CG2-CG2 3.81Å; T112-T153 PolarHBondContact OG1-OG1 2.84Å; C114-T153 WeakPolarHBondContact CB-OG1 3.42Å; C114-T153 PolarHBondContact O-OG1 2.69Å; C114-T153 VanDerWaalsContact O-OG1 3.05Å; C115-T153 PolarHBondContact O-N 2.96Å; D117-T153 PolarHBondContact N-O 2.94Å; T153-W155 HydrophobicContact CG2-CG 4.36Å
154D98.6Very high98Very high7 Ų725 Ų254%0.03714%0.135CC..EExtended strand (participates in β ladder)trans-142.292.6-177.7-179.7-0.8000108.7L147 D149 K156L147-D154 HydrophobicContact CB-CB 4.28Å; L147-D154 WeakPolarHBondContact CB-O 3.43Å; L147-D154 HydrophobicContact CD2-CB 4.48Å; L147-D154 WeakPolarHBondContact CD2-OD2 3.38Å; L147-D154 PolarHBondContact N-O 3.33Å; L147-D154 PolarHBondContact O-N 2.61Å; D149-D154 HydrophobicContact CB-CB 4.02Å; D154-K156 VanDerWaalsContact CG-CE 3.4Å; D154-K156 WeakPolarHBondContact OD1-CE 3.45Å; D154-K156 IonicContact OD1-NZ 3.85Å; D154-K156 PolarHBondContact OD1-NZ 2.99Å; D154-K156 WeakPolarHBondContact OD2-CE 3.48Å; D154-K156 IonicContact OD2-NZ 2.81Å; D154-K156 PolarHBondContact OD2-NZ 3.47Å
155W98.9Very high98Very high6 Ų630.9 Ų30.92%0.02317%0.173CC..EExtended strand (participates in β ladder)trans-80127.4-174.3-69.4102.2000112.1E103 D111 T112 I121 D122 T144 A146 T153 F207 F216 T220E103-W155 WeakPolarHBondContact OE1-CB 3.48Å; E103-W155 PolarHBondContact OE1-N 2.99Å; D111-W155 HydrophobicContact CB-CH2 4.4Å; T112-W155 HydrophobicContact CG2-CZ2 4.22Å; I121-W155 HydrophobicContact CD1-CB 3.78Å; I121-W155 HydrophobicContact CD1-CG 4.4Å; I121-W155 HydrophobicContact CG1-CB 3.81Å; D122-W155 PolarHBondContact N-O 2.91Å; T144-W155 HydrophobicContact CG2-CE3 3.93Å; T144-W155 HydrophobicContact CG2-CZ3 3.98Å; A146-W155 HydrophobicContact CB-CE3 3.88Å; A146-W155 HydrophobicContact CB-CH2 3.78Å; A146-W155 HydrophobicContact CB-CZ3 3.37Å; T153-W155 HydrophobicContact CG2-CG 4.36Å; W155-F207 AromaticContact CH2-CE2 3.96Å; W155-F207 HydrophobicContact CH2-CE2 3.96Å; W155-F207 HydrophobicContact CZ3-CE2 4.29Å; W155-F216 AromaticContact CH2-CE1 3.68Å; W155-F216 HydrophobicContact CH2-CE1 3.68Å; W155-F216 AromaticContact CH2-CZ 3.98Å; W155-F216 HydrophobicContact CH2-CZ 3.98Å; W155-F216 AromaticContact CZ3-CE1 3.8Å; W155-F216 HydrophobicContact CZ3-CE1 3.8Å; W155-F216 HydrophobicContact CZ3-CZ 4.5Å; W155-T220 HydrophobicContact CB-CG2 4.26Å; W155-T220 HydrophobicContact CD2-CG2 3.64Å; W155-T220 HydrophobicContact CE3-CG2 4.28Å; W155-T220 HydrophobicContact CG-CG2 3.6Å; W155-T220 HydrophobicContact CZ2-CG2 4.43Å
156K98.9Very high97.9Very high4 Ų434.6 Ų34.62%0.01719%0.191CC..EExtended strand (participates in β ladder)trans-10697.8176.3-49.8-56-176.1-171.20110.9Y95 D122 T144 L145 L147 D154 F191Y95-K156 PolarHBondContact OH-NZ 3.29Å; D122-K156 HydrophobicContact CB-CD 3.8Å; D122-K156 IonicContact OD2-NZ 3.13Å; D122-K156 PolarHBondContact OD2-NZ 3.23Å; T144-K156 WeakPolarHBondContact CA-O 3.46Å; T144-K156 PolarHBondContact OG1-O 2.57Å; L145-K156 HydrophobicContact CB-CB 4.29Å; L145-K156 PolarHBondContact N-O 3.07Å; L145-K156 PolarHBondContact O-N 2.68Å; L147-K156 HydrophobicContact CB-CG 4.36Å; D154-K156 VanDerWaalsContact CG-CE 3.4Å; D154-K156 WeakPolarHBondContact OD1-CE 3.45Å; D154-K156 IonicContact OD1-NZ 3.85Å; D154-K156 PolarHBondContact OD1-NZ 2.99Å; D154-K156 WeakPolarHBondContact OD2-CE 3.48Å; D154-K156 IonicContact OD2-NZ 2.81Å; D154-K156 PolarHBondContact OD2-NZ 3.47Å; K156-F191 HydrophobicContact CB-CE2 4.1Å; K156-F191 HydrophobicContact CB-CZ 4.31Å; K156-F191 HydrophobicContact CD-CE1 3.91Å; K156-F191 HydrophobicContact CD-CE2 4.35Å; K156-F191 HydrophobicContact CD-CZ 3.77Å; K156-F191 HydrophobicContact CG-CD1 4.49Å; K156-F191 HydrophobicContact CG-CD2 4.23Å; K156-F191 HydrophobicContact CG-CE1 4.11Å; K156-F191 HydrophobicContact CG-CE2 3.82Å; K156-F191 HydrophobicContact CG-CZ 3.76Å
157V98.9Very high97.9Very high0 Ų035 Ų350%019%0.193CC..EExtended strand (participates in β ladder)trans-77.5125.9-179-171.70000110.4I121 D122 I123 C124 V141 V159 V221I121-V157 HydrophobicContact CD1-CG2 3.7Å; I121-V157 HydrophobicContact CG1-CG2 3.98Å; D122-V157 WeakPolarHBondContact O-CB 3.44Å; D122-V157 WeakPolarHBondContact O-CG2 3.49Å; D122-V157 PolarHBondContact O-N 3.43Å; I123-V157 CarbonylContact C-O 3.49Å; I123-V157 VanDerWaalsContact CA-O 3.32Å; I123-V157 WeakPolarHBondContact CA-O 3.47Å; I123-V157 HydrophobicContact CG2-CB 4.29Å; C124-V157 PolarHBondContact N-O 3.07Å; V141-V157 HydrophobicContact CG1-CG1 3.86Å; V141-V157 HydrophobicContact CG2-CG1 4.08Å; V157-V159 HydrophobicContact CB-CG1 4.34Å; V157-V159 HydrophobicContact CG1-CG1 3.67Å; V157-V221 HydrophobicContact CG1-CG2 4.44Å; V157-V221 HydrophobicContact CG2-CG2 3.92Å
158I98.9Very high97.9Very high0 Ų037.6 Ų37.60%022%0.22CC..EExtended strand (participates in β ladder)trans-87.2122.2174.5-53.7-50.9000108.7C124 I126 L142 G143 I173 T187 F211C124-I158 HydrophobicContact CB-CD1 3.8Å; I126-I158 HydrophobicContact CG2-CG2 3.82Å; L142-I158 HydrophobicContact CB-CG2 4.44Å; L142-I158 PolarHBondContact N-O 2.93Å; G143-I158 PolarHBondContact N-O 3.02Å; G143-I158 PolarHBondContact O-N 3.47Å; I158-I173 HydrophobicContact CB-CD1 4.12Å; I158-I173 HydrophobicContact CG1-CD1 4.17Å; I158-I173 HydrophobicContact CG2-CD1 4.2Å; I158-T187 HydrophobicContact CD1-CG2 4.33Å; I158-F211 HydrophobicContact CD1-CE1 3.89Å; I158-F211 HydrophobicContact CG1-CD1 3.83Å; I158-F211 HydrophobicContact CG1-CE1 3.65Å
159V98.9Very high97.9Very high0 Ų040.6 Ų40.60%024%0.237CC..EExtended strand (participates in β ladder)trans-134.1164.6-175.8-51.20000111.3I123 C124 D125 I126 V139 K140 V141 V157I123-V159 HydrophobicContact CB-CG1 4.35Å; I123-V159 HydrophobicContact CB-CG2 4.08Å; I123-V159 HydrophobicContact CD1-CG2 4.04Å; I123-V159 HydrophobicContact CG2-CG1 4.2Å; C124-V159 PolarHBondContact O-N 3.43Å; D125-V159 WeakPolarHBondContact CA-O 3.16Å; D125-V159 HydrophobicContact CB-CG2 3.87Å; I126-V159 WeakPolarHBondContact CG1-O 3.2Å; I126-V159 PolarHBondContact N-O 2.74Å; V139-V159 HydrophobicContact CB-CB 3.89Å; V139-V159 HydrophobicContact CB-CG1 4.5Å; V139-V159 HydrophobicContact CB-CG2 3.87Å; V139-V159 HydrophobicContact CG1-CB 4.48Å; V139-V159 HydrophobicContact CG1-CG2 3.91Å; V139-V159 HydrophobicContact CG2-CB 4.11Å; V139-V159 HydrophobicContact CG2-CG1 4.17Å; V139-V159 HydrophobicContact CG2-CG2 4.17Å; K140-V159 CarbonylContact O-C 3.56Å; K140-V159 VanDerWaalsContact O-CA 3.28Å; K140-V159 WeakPolarHBondContact O-CA 3.42Å; V141-V159 HydrophobicContact CG2-CG1 4.14Å; V157-V159 HydrophobicContact CB-CG1 4.34Å; V157-V159 HydrophobicContact CG1-CG1 3.67Å
160I98.9Very high98.1Very high0 Ų040 Ų400%023%0.233CC..EExtended strand (participates in β ladder)trans-131.9135.4166.9-167.4165.7000110D125 I126 V139 K140 L142 T162 D164 F170D125-I160 WeakPolarHBondContact OD1-CA 3.29Å; I126-I160 HydrophobicContact CG1-CB 4.06Å; I126-I160 HydrophobicContact CG1-CD1 4.17Å; I126-I160 HydrophobicContact CG1-CG1 4.17Å; V139-I160 WeakPolarHBondContact CA-O 3.32Å; K140-I160 HydrophobicContact CB-CG2 4.21Å; K140-I160 PolarHBondContact N-O 3.46Å; K140-I160 PolarHBondContact O-N 2.75Å; L142-I160 HydrophobicContact CD1-CB 4.1Å; L142-I160 HydrophobicContact CD1-CG2 4.04Å; L142-I160 HydrophobicContact CD2-CG2 4.32Å; L142-I160 HydrophobicContact CG-CG2 4.38Å; I160-T162 PolarHBondContact O-N 3.1Å; I160-D164 HydrophobicContact CD1-CB 4.23Å; I160-D164 HydrophobicContact CG1-CB 4.08Å; I160-F170 HydrophobicContact CD1-CB 4.43Å; I160-F170 HydrophobicContact CD1-CD2 3.47Å; I160-F170 VanDerWaalsContact CD1-CD2 3.47Å; I160-F170 HydrophobicContact CD1-CE2 3.96Å; I160-F170 HydrophobicContact CD1-CG 4.09Å; I160-F170 HydrophobicContact CG2-CB 4.3Å
161N98.8Very high98.4Very high6 Ų638.4 Ų38.43%0.03223%0.229CC..EExtended strand (participates in β ladder)trans-55.7129.6171.8-172.3-23.3000110.7D125 I137 K138 E163 D164D125-N161 PolarHBondContact OD1-N 3.4Å; I137-N161 HydrophobicContact CD1-CB 4.45Å; K138-N161 CarbonylContact O-C 3.55Å; K138-N161 WeakPolarHBondContact O-CA 3.47Å; K138-N161 PolarHBondContact O-OD1 2.93Å; N161-E163 PolarHBondContact O-N 2.99Å; N161-E163 PolarHBondContact OD1-N 3.05Å; N161-D164 VanDerWaalsContact O-CB 3.24Å; N161-D164 WeakPolarHBondContact O-CB 3.43Å; N161-D164 PolarHBondContact O-N 3.04Å
162T98.6Very high98.5Very high51 Ų5138.7 Ų38.731%0.31322%0.219SC..THydrogen-bonded Turntrans-66.1-18.3-179.358.40000113.8I44 K138 K140 I160 D164I44-T162 HydrophobicContact CD1-CG2 3.94Å; I44-T162 HydrophobicContact CG2-CG2 3.75Å; K138-T162 HydrophobicContact CB-CG2 4.38Å; K138-T162 WeakPolarHBondContact CB-OG1 3.44Å; K138-T162 PolarHBondContact O-N 3.22Å; K138-T162 PolarHBondContact O-OG1 2.65Å; K140-T162 HydrophobicContact CB-CG2 4.42Å; I160-T162 PolarHBondContact O-N 3.1Å; T162-D164 VanDerWaalsContact C-N 3.32Å
163E98.1Very high98.6Very high136 Ų13634.6 Ų34.664%0.63620%0.2SC*.THydrogen-bonded Turntrans-87-3.3175.3-60.6-178175.100112.4N161N161-E163 PolarHBondContact O-N 2.99Å; N161-E163 PolarHBondContact OD1-N 3.05Å
164D98.6Very high98.6Very high13 Ų1338.8 Ų38.87%0.0722%0.222CC..SBendtrans-65.4133.9174.2-164.9-77.9000110.5G127 N128 I160 N161 T162 E166 A167G127-D164 VanDerWaalsContact CA-OD2 3.28Å; G127-D164 WeakPolarHBondContact CA-OD2 3.31Å; N128-D164 PolarHBondContact N-OD2 2.97Å; N128-D164 PolarHBondContact ND2-OD1 3.26Å; I160-D164 HydrophobicContact CD1-CB 4.23Å; I160-D164 HydrophobicContact CG1-CB 4.08Å; N161-D164 VanDerWaalsContact O-CB 3.24Å; N161-D164 WeakPolarHBondContact O-CB 3.43Å; N161-D164 PolarHBondContact O-N 3.04Å; T162-D164 VanDerWaalsContact C-N 3.32Å; D164-E166 PolarHBondContact O-N 2.92Å; D164-E166 VanDerWaalsContact O-N 3.13Å; D164-E166 WeakPolarHBondContact OD1-CB 3.4Å; D164-E166 PolarHBondContact OD1-N 2.67Å; D164-A167 HydrophobicContact CB-CB 4.19Å; D164-A167 WeakPolarHBondContact O-CB 3.23Å; D164-A167 PolarHBondContact O-N 3.27Å
165P98.1Very high98.6Very high125 Ų12539.8 Ų39.881%0.81223%0.228SC*.THydrogen-bonded Turntrans-56.2-29178.2-26.535.1000114.2
166E97.2Very high98.6Very high78 Ų7839.5 Ų39.536%0.36423%0.227SC..THydrogen-bonded Turntrans-93.7-1-179.5-54-179.3132.400112.2N128 D164 G168 D169 F170 K180N128-E166 PolarHBondContact ND2-OE2 2.9Å; D164-E166 PolarHBondContact O-N 2.92Å; D164-E166 VanDerWaalsContact O-N 3.13Å; D164-E166 WeakPolarHBondContact OD1-CB 3.4Å; D164-E166 PolarHBondContact OD1-N 2.67Å; E166-G168 PolarHBondContact O-N 3.01Å; E166-D169 PolarHBondContact O-N 3.47Å; E166-F170 HydrophobicContact CB-CD2 4.33Å; E166-F170 HydrophobicContact CB-CE2 3.8Å; E166-F170 VanDerWaalsContact O-CD2 3.26Å; E166-F170 WeakPolarHBondContact O-CD2 3.33Å; E166-K180 IonicContact OE2-NZ 3.73Å
167A98.3Very high98.5Very high8 Ų843.7 Ų43.77%0.06625%0.245CC..G310 helixtrans-53.8-32.6-175.300000113K140 D164 D169 F170K140-A167 WeakPolarHBondContact CE-O 3.34Å; K140-A167 PolarHBondContact NZ-O 2.97Å; D164-A167 HydrophobicContact CB-CB 4.19Å; D164-A167 WeakPolarHBondContact O-CB 3.23Å; D164-A167 PolarHBondContact O-N 3.27Å; A167-D169 PolarHBondContact O-N 3.27Å; A167-F170 PolarHBondContact O-N 2.72Å
168G98.3Very high98.5Very high55 Ų5551 Ų5157%0.56727%0.273SS*.G310 helixtrans-61.1-28.8176.900000114.5E166 N171E166-G168 PolarHBondContact O-N 3.01Å; G168-N171 PolarHBondContact O-ND2 2.78Å
169D98.6Very high98.5Very high100 Ų10054.4 Ų54.454%0.53529%0.29SS..G310 helixtrans-87.4-13.2-174.1-63.2-39.9000113.7E166 A167 L179E166-D169 PolarHBondContact O-N 3.47Å; A167-D169 PolarHBondContact O-N 3.27Å; D169-L179 HydrophobicContact CB-CD1 3.8Å
170F98.7Very high98.5Very high4 Ų456.1 Ų56.12%0.01830%0.298CS..  trans-106.9105.1179.4-64.3-84.5000110.6I126 K140 L142 I160 E166 A167 D175 V176 L179 K180I126-F170 HydrophobicContact CD1-CD1 4.23Å; I126-F170 HydrophobicContact CD1-CE1 4.35Å; K140-F170 WeakPolarHBondContact CE-O 3.41Å; K140-F170 PolarHBondContact NZ-O 2.83Å; L142-F170 HydrophobicContact CD1-CB 3.89Å; L142-F170 HydrophobicContact CD1-CG 4.46Å; L142-F170 HydrophobicContact CD2-CB 3.84Å; L142-F170 VanDerWaalsContact CD2-O 3.26Å; L142-F170 WeakPolarHBondContact CD2-O 3.38Å; I160-F170 HydrophobicContact CD1-CB 4.43Å; I160-F170 HydrophobicContact CD1-CD2 3.47Å; I160-F170 VanDerWaalsContact CD1-CD2 3.47Å; I160-F170 HydrophobicContact CD1-CE2 3.96Å; I160-F170 HydrophobicContact CD1-CG 4.09Å; I160-F170 HydrophobicContact CG2-CB 4.3Å; E166-F170 HydrophobicContact CB-CD2 4.33Å; E166-F170 HydrophobicContact CB-CE2 3.8Å; E166-F170 VanDerWaalsContact O-CD2 3.26Å; E166-F170 WeakPolarHBondContact O-CD2 3.33Å; A167-F170 PolarHBondContact O-N 2.72Å; F170-D175 HydrophobicContact CD1-CB 4.14Å; F170-V176 HydrophobicContact CD1-CG2 4.04Å; F170-L179 HydrophobicContact CD1-CD1 4.26Å; F170-L179 HydrophobicContact CE1-CB 3.72Å; F170-L179 HydrophobicContact CE1-CD1 3.89Å; F170-L179 HydrophobicContact CE1-CG 4.4Å; F170-L179 HydrophobicContact CE2-CD1 4.31Å; F170-L179 HydrophobicContact CZ-CB 3.78Å; F170-L179 HydrophobicContact CZ-CD1 3.89Å; F170-K180 HydrophobicContact CE1-CD 4.37Å; F170-K180 HydrophobicContact CE1-CG 4.25Å; F170-K180 HydrophobicContact CZ-CD 4.21Å; F170-K180 HydrophobicContact CZ-CG 4.12Å
171N98.5Very high98.5Very high75 Ų7561.3 Ų61.340%0.40133%0.332SS..SBendtrans-123-15.6-178.7-62.6-65.8000113.3K140 G168 D175 R214K140-N171 PolarHBondContact NZ-OD1 3.36Å; G168-N171 PolarHBondContact O-ND2 2.78Å; N171-D175 PolarHBondContact N-OD2 3.19Å; N171-R214 WeakPolarHBondContact O-CD 3.37Å
172N98.8Very high98.5Very high52 Ų5263 Ų6328%0.27835%0.35SS..SBendtrans-148.3171.5172-154.9-19.6000110.2L142 D174 D175 D213 R214L142-N172 CarbonylContact O-C 3.55Å; L142-N172 PolarHBondContact O-OD1 3.11Å; N172-D174 PolarHBondContact O-N 3.44Å; N172-D175 PolarHBondContact N-OD2 2.99Å; N172-D175 WeakPolarHBondContact O-CB 3.28Å; N172-D175 PolarHBondContact O-N 2.96Å; N172-D213 WeakPolarHBondContact OD1-CB 3.36Å; N172-R214 PolarHBondContact OD1-N 3.39Å; N172-R214 VanDerWaalsContact OD1-N 3.08Å
173I98.8Very high98.5Very high4 Ų462.9 Ų62.92%0.02135%0.345CS..Hα-helixtrans-61.6-29.4-177.8-162.961.3000112.8L142 I158 D175 V176 K177 L184 F211 D213L142-I173 WeakPolarHBondContact O-CA 3.34Å; L142-I173 WeakPolarHBondContact O-CB 3.37Å; L142-I173 PolarHBondContact O-N 3Å; I158-I173 HydrophobicContact CB-CD1 4.12Å; I158-I173 HydrophobicContact CG1-CD1 4.17Å; I158-I173 HydrophobicContact CG2-CD1 4.2Å; I173-D175 VanDerWaalsContact C-N 3.27Å; I173-D175 PolarHBondContact O-N 3.28Å; I173-V176 HydrophobicContact CD1-CG2 4.29Å; I173-V176 WeakPolarHBondContact O-CB 3.4Å; I173-V176 PolarHBondContact O-N 3.04Å; I173-V176 VanDerWaalsContact O-N 3.12Å; I173-K177 PolarHBondContact O-N 2.96Å; I173-L184 HydrophobicContact CD1-CD1 3.84Å; I173-L184 HydrophobicContact CD1-CD2 3.92Å; I173-L184 HydrophobicContact CG1-CD1 3.81Å; I173-F211 HydrophobicContact CD1-CB 4.19Å; I173-F211 HydrophobicContact CD1-CD1 4.06Å; I173-F211 HydrophobicContact CD1-CG 4.28Å; I173-F211 HydrophobicContact CG1-CB 3.67Å; I173-F211 HydrophobicContact CG1-CD1 4.47Å; I173-F211 HydrophobicContact CG1-CG 4.22Å; I173-D213 HydrophobicContact CG2-CB 4.35Å
174D98.7Very high98.5Very high90 Ų9056.6 Ų56.648%0.48132%0.315SS..Hα-helixtrans-69.1-25.5177.5-70.2-25000112.8N172 V176 K177 R178N172-D174 PolarHBondContact O-N 3.44Å; D174-V176 VanDerWaalsContact C-N 3.29Å; D174-K177 PolarHBondContact O-N 3.1Å; D174-K177 IonicContact OD1-NZ 3.95Å; D174-K177 PolarHBondContact OD1-NZ 2.87Å; D174-R178 WeakPolarHBondContact O-CB 3.28Å; D174-R178 PolarHBondContact O-N 2.88Å
175D98.8Very high98.5Very high29 Ų2961.5 Ų61.516%0.15534%0.338CS..Hα-helixtrans-67.2-35.2171.5-63-44.6000110.8F170 N171 N172 I173 R178 L179F170-D175 HydrophobicContact CD1-CB 4.14Å; N171-D175 PolarHBondContact N-OD2 3.19Å; N172-D175 PolarHBondContact N-OD2 2.99Å; N172-D175 WeakPolarHBondContact O-CB 3.28Å; N172-D175 PolarHBondContact O-N 2.96Å; I173-D175 VanDerWaalsContact C-N 3.27Å; I173-D175 PolarHBondContact O-N 3.28Å; D175-R178 PolarHBondContact O-N 3.08Å; D175-R178 IonicContact OD1-CZ 3.67Å; D175-R178 IonicContact OD1-NE 3.77Å; D175-R178 IonicContact OD1-NH2 2.73Å; D175-R178 PolarHBondContact OD1-NH2 3.35Å; D175-L179 HydrophobicContact CB-CD1 4.49Å; D175-L179 VanDerWaalsContact O-CB 3.27Å; D175-L179 WeakPolarHBondContact O-CB 3.19Å; D175-L179 WeakPolarHBondContact O-CG 3.24Å; D175-L179 PolarHBondContact O-N 3.29Å
176V98.8Very high98.5Very high0 Ų056.7 Ų56.70%031%0.308CS..Hα-helixtrans-63-46.6174.2-170.40000110.3I126 L142 F170 I173 D174 R178 K180 Y183 L184I126-V176 HydrophobicContact CD1-CB 4.47Å; I126-V176 HydrophobicContact CD1-CG1 3.96Å; I126-V176 HydrophobicContact CD1-CG2 3.72Å; L142-V176 HydrophobicContact CB-CG2 4.36Å; L142-V176 HydrophobicContact CD1-CG2 3.69Å; F170-V176 HydrophobicContact CD1-CG2 4.04Å; I173-V176 HydrophobicContact CD1-CG2 4.29Å; I173-V176 WeakPolarHBondContact O-CB 3.4Å; I173-V176 PolarHBondContact O-N 3.04Å; I173-V176 VanDerWaalsContact O-N 3.12Å; D174-V176 VanDerWaalsContact C-N 3.29Å; V176-R178 VanDerWaalsContact C-N 3.29Å; V176-R178 PolarHBondContact O-N 3.3Å; V176-K180 HydrophobicContact CG1-CB 4.46Å; V176-K180 CarbonylContact O-C 3.6Å; V176-K180 WeakPolarHBondContact O-CA 3.43Å; V176-K180 PolarHBondContact O-N 2.93Å; V176-Y183 HydrophobicContact CG1-CD1 4.42Å; V176-L184 HydrophobicContact CB-CD1 4.44Å; V176-L184 HydrophobicContact CB-CD2 4.3Å; V176-L184 HydrophobicContact CB-CG 4.39Å; V176-L184 HydrophobicContact CG1-CD2 3.72Å; V176-L184 HydrophobicContact CG1-CG 3.96Å
177K98.3Very high98.6Very high92 Ų9253 Ų5340%0.429%0.291SS..Hα-helixtrans-57.8-42.8175.8-64.7175.1-169157.80112I173 D174 L184I173-K177 PolarHBondContact O-N 2.96Å; D174-K177 PolarHBondContact O-N 3.1Å; D174-K177 IonicContact OD1-NZ 3.95Å; D174-K177 PolarHBondContact OD1-NZ 2.87Å; K177-L184 HydrophobicContact CD-CD1 4.34Å; K177-L184 HydrophobicContact CG-CD1 3.49Å; K177-L184 VanDerWaalsContact CG-CD1 3.49Å; K177-L184 HydrophobicContact CG-CG 4.45Å
178R98.6Very high98.6Very high154 Ų15453.3 Ų53.358%0.58129%0.292SS*.Hα-helixtrans-74.5-42.8-175.6-179.3173.757.178.32.2113.1D174 D175 V176D174-R178 WeakPolarHBondContact O-CB 3.28Å; D174-R178 PolarHBondContact O-N 2.88Å; D175-R178 PolarHBondContact O-N 3.08Å; D175-R178 IonicContact OD1-CZ 3.67Å; D175-R178 IonicContact OD1-NE 3.77Å; D175-R178 IonicContact OD1-NH2 2.73Å; D175-R178 PolarHBondContact OD1-NH2 3.35Å; V176-R178 VanDerWaalsContact C-N 3.29Å; V176-R178 PolarHBondContact O-N 3.3Å
179L98.6Very high98.6Very high71 Ų7152.3 Ų52.337%0.37227%0.274SS..Hα-helixtrans-96.2-24.7-171.8-63.9173.8000113.2D169 F170 D175 P181D169-L179 HydrophobicContact CB-CD1 3.8Å; F170-L179 HydrophobicContact CD1-CD1 4.26Å; F170-L179 HydrophobicContact CE1-CB 3.72Å; F170-L179 HydrophobicContact CE1-CD1 3.89Å; F170-L179 HydrophobicContact CE1-CG 4.4Å; F170-L179 HydrophobicContact CE2-CD1 4.31Å; F170-L179 HydrophobicContact CZ-CB 3.78Å; F170-L179 HydrophobicContact CZ-CD1 3.89Å; D175-L179 HydrophobicContact CB-CD1 4.49Å; D175-L179 VanDerWaalsContact O-CB 3.27Å; D175-L179 WeakPolarHBondContact O-CB 3.19Å; D175-L179 WeakPolarHBondContact O-CG 3.24Å; D175-L179 PolarHBondContact O-N 3.29Å; L179-P181 VanDerWaalsContact C-CD 3.47Å
180K98.4Very high98.6Very high36 Ų3647.9 Ų47.916%0.15725%0.25CC..SBendtrans-124.966.7175.3-61.7-175.6-172.8-98.90109.9I126 E166 F170 V176 G182 Y183I126-K180 HydrophobicContact CD1-CD 4.36Å; I126-K180 PolarHBondContact O-NZ 2.93Å; E166-K180 IonicContact OE2-NZ 3.73Å; F170-K180 HydrophobicContact CE1-CD 4.37Å; F170-K180 HydrophobicContact CE1-CG 4.25Å; F170-K180 HydrophobicContact CZ-CD 4.21Å; F170-K180 HydrophobicContact CZ-CG 4.12Å; V176-K180 HydrophobicContact CG1-CB 4.46Å; V176-K180 CarbonylContact O-C 3.6Å; V176-K180 WeakPolarHBondContact O-CA 3.43Å; V176-K180 PolarHBondContact O-N 2.93Å; K180-G182 PolarHBondContact O-N 3.43Å; K180-Y183 HydrophobicContact CB-CG 4.18Å; K180-Y183 HydrophobicContact CD-CG 4.47Å; K180-Y183 WeakPolarHBondContact O-CB 3.34Å; K180-Y183 PolarHBondContact O-N 2.96Å; K180-Y183 VanDerWaalsContact O-N 3.09Å
181P98.5Very high98.6Very high109 Ų10947.8 Ų47.871%0.70825%0.249SC*.THydrogen-bonded Turntrans-59.5134-177.125.6-35000111.6L179 Y183L179-P181 VanDerWaalsContact C-CD 3.47Å; P181-Y183 VanDerWaalsContact C-N 3.29Å
182G98.5Very high98.6Very high41 Ų4148 Ų4842%0.42325%0.245SC..THydrogen-bonded Turntrans85.8-9.4-176.800000114.7K180 E185 A186K180-G182 PolarHBondContact O-N 3.43Å; G182-E185 WeakPolarHBondContact CA-OE2 3.28Å; G182-E185 PolarHBondContact N-OE2 3.37Å; G182-A186 WeakPolarHBondContact O-CB 3.25Å; G182-A186 PolarHBondContact O-N 3.13Å
183Y98.6Very high98.5Very high49 Ų4946.7 Ų46.719%0.19224%0.235CC..Hα-helixtrans-72.6-43.6-174-161.8-93.8000112.5I92 W93 I126 V176 K180 P181 E185 A186 T187I92-Y183 PolarHBondContact O-OH 2.89Å; I92-Y183 VanDerWaalsContact O-OH 3.1Å; W93-Y183 AromaticContact CD1-CE1 3.5Å; W93-Y183 AromaticContact CD1-CZ 3.57Å; W93-Y183 AromaticContact NE1-CE1 3.15Å; W93-Y183 AromaticContact NE1-CZ 3.46Å; W93-Y183 PolarHBondContact NE1-OH 2.78Å; I126-Y183 HydrophobicContact CB-CE1 3.87Å; I126-Y183 HydrophobicContact CG2-CD1 4.37Å; I126-Y183 HydrophobicContact CG2-CE1 3.55Å; V176-Y183 HydrophobicContact CG1-CD1 4.42Å; K180-Y183 HydrophobicContact CB-CG 4.18Å; K180-Y183 HydrophobicContact CD-CG 4.47Å; K180-Y183 WeakPolarHBondContact O-CB 3.34Å; K180-Y183 PolarHBondContact O-N 2.96Å; K180-Y183 VanDerWaalsContact O-N 3.09Å; P181-Y183 VanDerWaalsContact C-N 3.29Å; Y183-E185 VanDerWaalsContact C-N 3.35Å; Y183-A186 WeakPolarHBondContact O-CB 3.48Å; Y183-A186 PolarHBondContact O-N 2.86Å; Y183-T187 PolarHBondContact O-N 3.48Å; Y183-T187 PolarHBondContact O-OG1 3.26Å
184L98.8Very high98.4Very high4 Ų447.7 Ų47.72%0.02124%0.239CC..Hα-helixtrans-68.5-36.2177.2-67.2-169.3000111.7I173 V176 K177 A186 T187 V188 F211I173-L184 HydrophobicContact CD1-CD1 3.84Å; I173-L184 HydrophobicContact CD1-CD2 3.92Å; I173-L184 HydrophobicContact CG1-CD1 3.81Å; V176-L184 HydrophobicContact CB-CD1 4.44Å; V176-L184 HydrophobicContact CB-CD2 4.3Å; V176-L184 HydrophobicContact CB-CG 4.39Å; V176-L184 HydrophobicContact CG1-CD2 3.72Å; V176-L184 HydrophobicContact CG1-CG 3.96Å; K177-L184 HydrophobicContact CD-CD1 4.34Å; K177-L184 HydrophobicContact CG-CD1 3.49Å; K177-L184 VanDerWaalsContact CG-CD1 3.49Å; K177-L184 HydrophobicContact CG-CG 4.45Å; L184-A186 VanDerWaalsContact C-N 3.34Å; L184-T187 WeakPolarHBondContact O-CB 3.2Å; L184-T187 PolarHBondContact O-N 2.81Å; L184-V188 PolarHBondContact O-N 2.98Å; L184-F211 HydrophobicContact CB-CD2 4.03Å; L184-F211 HydrophobicContact CB-CE2 3.55Å; L184-F211 HydrophobicContact CB-CZ 3.99Å; L184-F211 HydrophobicContact CD1-CD2 3.92Å; L184-F211 HydrophobicContact CD1-CE2 4.25Å; L184-F211 HydrophobicContact CD1-CG 4.15Å; L184-F211 HydrophobicContact CD2-CD1 4.21Å; L184-F211 HydrophobicContact CD2-CD2 4.42Å; L184-F211 HydrophobicContact CD2-CE1 3.9Å; L184-F211 HydrophobicContact CD2-CE2 4.13Å; L184-F211 HydrophobicContact CD2-CG 4.47Å; L184-F211 HydrophobicContact CD2-CZ 3.87Å; L184-F211 HydrophobicContact CG-CD2 4.35Å; L184-F211 HydrophobicContact CG-CE2 4.18Å; L184-F211 HydrophobicContact CG-CZ 4.4Å; L184-F211 WeakPolarHBondContact O-CE2 3.46Å
185E98.7Very high98.3Very high116 Ų11643.6 Ų43.654%0.54222%0.217SC..Hα-helixtrans-63.3-42.7173.4-63.777.3-173.800110.7G182 Y183 T187 V188 D189G182-E185 WeakPolarHBondContact CA-OE2 3.28Å; G182-E185 PolarHBondContact N-OE2 3.37Å; Y183-E185 VanDerWaalsContact C-N 3.35Å; E185-T187 VanDerWaalsContact C-N 3.31Å; E185-T187 PolarHBondContact O-N 2.84Å; E185-V188 PolarHBondContact O-N 3.11Å; E185-D189 WeakPolarHBondContact O-CB 3.29Å; E185-D189 PolarHBondContact O-N 2.55Å
186A98.7Very high98.1Very high23 Ų2343.4 Ų43.419%0.1922%0.217CC..Hα-helixtrans-63.2-35.8173.100000112.2I92 G182 Y183 L184 D189 W190I92-A186 HydrophobicContact CD1-CB 4.11Å; G182-A186 WeakPolarHBondContact O-CB 3.25Å; G182-A186 PolarHBondContact O-N 3.13Å; Y183-A186 WeakPolarHBondContact O-CB 3.48Å; Y183-A186 PolarHBondContact O-N 2.86Å; L184-A186 VanDerWaalsContact C-N 3.34Å; A186-D189 PolarHBondContact O-N 3.17Å; A186-W190 VanDerWaalsContact O-CB 3.32Å; A186-W190 WeakPolarHBondContact O-CB 2.8Å; A186-W190 PolarHBondContact O-N 2.96Å
187T98.9Very high97.9Very high1 Ų145.4 Ų45.41%0.00623%0.23CC..Hα-helixtrans-60.8-52173.9-55.20000112.7W93 L145 I158 Y183 L184 E185 D189 W190 F191 F211W93-T187 HydrophobicContact CH2-CG2 3.66Å; W93-T187 VanDerWaalsContact CZ2-CB 3.4Å; W93-T187 HydrophobicContact CZ2-CG2 3.43Å; W93-T187 VanDerWaalsContact CZ2-CG2 3.43Å; W93-T187 WeakPolarHBondContact CZ2-OG1 3.34Å; L145-T187 HydrophobicContact CD2-CG2 4.19Å; I158-T187 HydrophobicContact CD1-CG2 4.33Å; Y183-T187 PolarHBondContact O-N 3.48Å; Y183-T187 PolarHBondContact O-OG1 3.26Å; L184-T187 WeakPolarHBondContact O-CB 3.2Å; L184-T187 PolarHBondContact O-N 2.81Å; E185-T187 VanDerWaalsContact C-N 3.31Å; E185-T187 PolarHBondContact O-N 2.84Å; T187-D189 VanDerWaalsContact C-N 3.27Å; T187-D189 PolarHBondContact O-N 2.92Å; T187-W190 PolarHBondContact O-N 2.92Å; T187-F191 HydrophobicContact CG2-CD2 3.86Å; T187-F191 HydrophobicContact CG2-CE2 3.87Å; T187-F191 WeakPolarHBondContact O-CD2 3.21Å; T187-F191 PolarHBondContact O-N 2.73Å; T187-F211 HydrophobicContact CG2-CE1 4.19Å; T187-F211 HydrophobicContact CG2-CZ 3.86Å
188V98.7Very high97.6Very high14 Ų1444.4 Ų44.49%0.08523%0.229CC..Hα-helixtrans-60.7-43.5177.8172.80000110.2L145 L184 E185 W190 F191 R192 F205 F211L145-V188 HydrophobicContact CD1-CG2 4.08Å; L145-V188 HydrophobicContact CD2-CG2 3.99Å; L184-V188 PolarHBondContact O-N 2.98Å; E185-V188 PolarHBondContact O-N 3.11Å; V188-W190 PolarHBondContact O-N 2.84Å; V188-F191 PolarHBondContact O-N 3.27Å; V188-R192 WeakPolarHBondContact O-CB 3.49Å; V188-R192 PolarHBondContact O-N 3.41Å; V188-F205 HydrophobicContact CG1-CD2 4.47Å; V188-F205 HydrophobicContact CG1-CE2 3.99Å; V188-F205 HydrophobicContact CG1-CZ 4.03Å; V188-F205 WeakPolarHBondContact O-CZ 3.23Å; V188-F211 HydrophobicContact CG2-CE2 3.52Å; V188-F211 HydrophobicContact CG2-CZ 3.86Å
189D98.2Very high97.3Very high35 Ų3540.5 Ų40.519%0.18724%0.237CC..Hα-helixtrans-61.8-40.3178.7178.673.7000113.4H88 E185 A186 T187 R193H88-D189 IonicContact CD2-OD2 3.87Å; H88-D189 IonicContact CE1-OD2 2.55Å; H88-D189 IonicContact NE2-OD2 2.98Å; H88-D189 PolarHBondContact NE2-OD2 2.53Å; E185-D189 WeakPolarHBondContact O-CB 3.29Å; E185-D189 PolarHBondContact O-N 2.55Å; A186-D189 PolarHBondContact O-N 3.17Å; T187-D189 VanDerWaalsContact C-N 3.27Å; T187-D189 PolarHBondContact O-N 2.92Å; D189-R193 PolarHBondContact O-N 2.76Å; D189-R193 IonicContact OD1-CZ 2.62Å; D189-R193 IonicContact OD1-NE 2.66Å; D189-R193 PolarHBondContact OD1-NE 2.91Å; D189-R193 IonicContact OD1-NH1 2.76Å; D189-R193 IonicContact OD1-NH2 3.53Å; D189-R193 PolarHBondContact OD1-NH2 3.34Å; D189-R193 IonicContact OD2-CZ 2.92Å; D189-R193 IonicContact OD2-NE 2.62Å; D189-R193 IonicContact OD2-NH2 2.81Å; D189-R193 PolarHBondContact OD2-NH2 2.62Å
190W98.6Very high97.1Very high6 Ų640.6 Ų40.62%0.02323%0.234CC..Hα-helixtrans-64.8-54.9176-168.6101.9000110.8V82 H88 G90 Y91 I92 W93 A186 T187 V188 R192 R193 Y194V82-W190 HydrophobicContact CG1-CH2 4.05Å; V82-W190 HydrophobicContact CG1-CZ2 3.67Å; H88-W190 AromaticContact CD2-CD1 3.91Å; H88-W190 AromaticContact CG-CD1 3.94Å; G90-W190 PolarHBondContact O-NE1 2.91Å; Y91-W190 AromaticContact CD1-CH2 3.86Å; Y91-W190 HydrophobicContact CD1-CH2 3.86Å; Y91-W190 AromaticContact CD1-CZ2 3.98Å; Y91-W190 HydrophobicContact CD1-CZ2 3.98Å; Y91-W190 HydrophobicContact CD2-CZ2 4.3Å; Y91-W190 AromaticContact CE1-CH2 3.67Å; Y91-W190 HydrophobicContact CE1-CH2 3.67Å; Y91-W190 HydrophobicContact CE1-CZ2 4.19Å; Y91-W190 HydrophobicContact CE2-CH2 4.48Å; Y91-W190 HydrophobicContact CE2-CZ2 4.49Å; Y91-W190 HydrophobicContact CG-CH2 4.36Å; Y91-W190 HydrophobicContact CG-CZ2 4.05Å; I92-W190 HydrophobicContact CD1-CB 4.15Å; I92-W190 HydrophobicContact CD1-CG 4.37Å; W93-W190 HydrophobicContact CH2-CB 4Å; W93-W190 HydrophobicContact CH2-CD2 4.3Å; W93-W190 HydrophobicContact CH2-CE3 4.38Å; W93-W190 HydrophobicContact CH2-CG 4.15Å; W93-W190 HydrophobicContact CZ3-CD2 4.13Å; W93-W190 HydrophobicContact CZ3-CE3 4.05Å; W93-W190 HydrophobicContact CZ3-CG 4.42Å; A186-W190 VanDerWaalsContact O-CB 3.32Å; A186-W190 WeakPolarHBondContact O-CB 2.8Å; A186-W190 PolarHBondContact O-N 2.96Å; T187-W190 PolarHBondContact O-N 2.92Å; V188-W190 PolarHBondContact O-N 2.84Å; W190-R192 VanDerWaalsContact C-N 3.26Å; W190-R192 PolarHBondContact O-N 2.76Å; W190-R193 PolarHBondContact O-N 2.92Å; W190-R193 VanDerWaalsContact O-N 3.08Å; W190-Y194 HydrophobicContact CE3-CD1 4.32Å; W190-Y194 HydrophobicContact CE3-CG 4.18Å; W190-Y194 HydrophobicContact CH2-CD2 4.03Å; W190-Y194 HydrophobicContact CH2-CG 4.04Å; W190-Y194 HydrophobicContact CZ3-CD1 4.01Å; W190-Y194 HydrophobicContact CZ3-CD2 4.07Å; W190-Y194 AromaticContact CZ3-CG 3.73Å; W190-Y194 HydrophobicContact CZ3-CG 3.73Å; W190-Y194 WeakPolarHBondContact O-CB 2.96Å; W190-Y194 PolarHBondContact O-N 3.19Å
191F98.6Very high97Very high3 Ų343.5 Ų43.51%0.01326%0.257CS..Hα-helixtrans-65.9-28.4-178.6-77.8-63.7000113.3W93 Y95 L145 L147 K156 T187 V188 R193 Y194 N203 F205W93-F191 HydrophobicContact CE3-CE2 4.45Å; W93-F191 HydrophobicContact CE3-CZ 4.45Å; W93-F191 HydrophobicContact CH2-CD2 4.09Å; W93-F191 AromaticContact CH2-CE2 3.67Å; W93-F191 HydrophobicContact CH2-CE2 3.67Å; W93-F191 HydrophobicContact CH2-CZ 4.29Å; W93-F191 HydrophobicContact CZ3-CD2 4.3Å; W93-F191 AromaticContact CZ3-CE2 3.54Å; W93-F191 HydrophobicContact CZ3-CE2 3.54Å; W93-F191 AromaticContact CZ3-CZ 3.7Å; W93-F191 HydrophobicContact CZ3-CZ 3.7Å; Y95-F191 HydrophobicContact CE2-CE1 4.25Å; Y95-F191 AromaticContact CE2-CZ 3.91Å; Y95-F191 HydrophobicContact CE2-CZ 3.91Å; L145-F191 HydrophobicContact CD2-CD2 4.27Å; L147-F191 HydrophobicContact CD1-CB 4Å; L147-F191 HydrophobicContact CD2-CB 4.3Å; L147-F191 HydrophobicContact CD2-CD1 3.92Å; L147-F191 HydrophobicContact CD2-CG 4.32Å; K156-F191 HydrophobicContact CB-CE2 4.1Å; K156-F191 HydrophobicContact CB-CZ 4.31Å; K156-F191 HydrophobicContact CD-CE1 3.91Å; K156-F191 HydrophobicContact CD-CE2 4.35Å; K156-F191 HydrophobicContact CD-CZ 3.77Å; K156-F191 HydrophobicContact CG-CD1 4.49Å; K156-F191 HydrophobicContact CG-CD2 4.23Å; K156-F191 HydrophobicContact CG-CE1 4.11Å; K156-F191 HydrophobicContact CG-CE2 3.82Å; K156-F191 HydrophobicContact CG-CZ 3.76Å; T187-F191 HydrophobicContact CG2-CD2 3.86Å; T187-F191 HydrophobicContact CG2-CE2 3.87Å; T187-F191 WeakPolarHBondContact O-CD2 3.21Å; T187-F191 PolarHBondContact O-N 2.73Å; V188-F191 PolarHBondContact O-N 3.27Å; F191-R193 VanDerWaalsContact C-N 3.33Å; F191-Y194 HydrophobicContact CD1-CE1 4.41Å; F191-Y194 WeakPolarHBondContact O-CD1 3.43Å; F191-N203 PolarHBondContact O-ND2 2.94Å; F191-F205 HydrophobicContact CB-CE1 4.08Å; F191-F205 HydrophobicContact CB-CZ 3.94Å
192R97.9Very high96.9Very high80 Ų8041.3 Ų41.330%0.30224%0.237SC..Hα-helixtrans-63.2-40.9173.2-175174.1-67.5123.5-0.1111.5V188 W190 E202 N203 F205V188-R192 WeakPolarHBondContact O-CB 3.49Å; V188-R192 PolarHBondContact O-N 3.41Å; W190-R192 VanDerWaalsContact C-N 3.26Å; W190-R192 PolarHBondContact O-N 2.76Å; R192-E202 WeakPolarHBondContact CD-OE2 3.37Å; R192-E202 HydrophobicContact CG-CB 3.84Å; R192-E202 HydrophobicContact CG-CG 4.1Å; R192-E202 VanDerWaalsContact O-CA 3.22Å; R192-E202 WeakPolarHBondContact O-CA 3.5Å; R192-N203 PolarHBondContact O-N 3.01Å; R192-F205 HydrophobicContact CB-CE2 3.92Å; R192-F205 HydrophobicContact CB-CZ 4.21Å; R192-F205 HydrophobicContact CG-CE2 4.44Å
193R96.9Very high96.8Very high23 Ų2339.7 Ų39.79%0.08722%0.219CC..Hα-helixtrans-114.4-10.6-162.9-59.7-172.5-64.2163.27.5115.4V85 D189 W190 F191 K195 V196 P197V85-R193 HydrophobicContact CG1-CB 4.32Å; D189-R193 PolarHBondContact O-N 2.76Å; D189-R193 IonicContact OD1-CZ 2.62Å; D189-R193 IonicContact OD1-NE 2.66Å; D189-R193 PolarHBondContact OD1-NE 2.91Å; D189-R193 IonicContact OD1-NH1 2.76Å; D189-R193 IonicContact OD1-NH2 3.53Å; D189-R193 PolarHBondContact OD1-NH2 3.34Å; D189-R193 IonicContact OD2-CZ 2.92Å; D189-R193 IonicContact OD2-NE 2.62Å; D189-R193 IonicContact OD2-NH2 2.81Å; D189-R193 PolarHBondContact OD2-NH2 2.62Å; W190-R193 PolarHBondContact O-N 2.92Å; W190-R193 VanDerWaalsContact O-N 3.08Å; F191-R193 VanDerWaalsContact C-N 3.33Å; R193-K195 PolarHBondContact O-N 3.46Å; R193-V196 HydrophobicContact CB-CG2 4.38Å; R193-V196 WeakPolarHBondContact O-CB 3.44Å; R193-V196 PolarHBondContact O-N 3Å; R193-P197 WeakPolarHBondContact O-CD 3.42Å
194Y96.7Very high96.8Very high25 Ų2543 Ų4310%0.09824%0.236CC..THydrogen-bonded Turntrans-58.8-25.3-170.782.7-78.8000114.8V82 D149 W190 F191 N203V82-Y194 HydrophobicContact CG1-CD2 4.25Å; D149-Y194 PolarHBondContact OD2-OH 3.35Å; W190-Y194 HydrophobicContact CE3-CD1 4.32Å; W190-Y194 HydrophobicContact CE3-CG 4.18Å; W190-Y194 HydrophobicContact CH2-CD2 4.03Å; W190-Y194 HydrophobicContact CH2-CG 4.04Å; W190-Y194 HydrophobicContact CZ3-CD1 4.01Å; W190-Y194 HydrophobicContact CZ3-CD2 4.07Å; W190-Y194 AromaticContact CZ3-CG 3.73Å; W190-Y194 HydrophobicContact CZ3-CG 3.73Å; W190-Y194 WeakPolarHBondContact O-CB 2.96Å; W190-Y194 PolarHBondContact O-N 3.19Å; F191-Y194 HydrophobicContact CD1-CE1 4.41Å; F191-Y194 WeakPolarHBondContact O-CD1 3.43Å; Y194-N203 WeakPolarHBondContact CE1-ND2 3.45Å
195K95.6Very high96.8Very high4 Ų444 Ų442%0.01724%0.24CC..THydrogen-bonded Turntrans-97.4-5.4176.8-61-176.9-70.2174.60114.6D149 E150 R193 P197 D198 K200 N203D149-K195 IonicContact OD1-NZ 2.88Å; D149-K195 PolarHBondContact OD1-NZ 3.41Å; D149-K195 WeakPolarHBondContact OD2-CE 3.37Å; D149-K195 IonicContact OD2-NZ 3.89Å; D149-K195 PolarHBondContact OD2-NZ 3.41Å; E150-K195 IonicContact OE1-NZ 2.82Å; E150-K195 PolarHBondContact OE1-NZ 3.41Å; R193-K195 PolarHBondContact O-N 3.46Å; K195-P197 VanDerWaalsContact C-CD 3.47Å; K195-P197 VanDerWaalsContact C-N 3.33Å; K195-D198 WeakPolarHBondContact O-CA 3.27Å; K195-D198 VanDerWaalsContact O-CB 3.31Å; K195-D198 WeakPolarHBondContact O-CB 3.15Å; K195-D198 PolarHBondContact O-N 2.87Å; K195-K200 HydrophobicContact CB-CB 3.73Å; K195-K200 HydrophobicContact CB-CG 4.08Å; K195-K200 WeakPolarHBondContact O-CB 3.29Å; K195-K200 PolarHBondContact O-N 3.21Å; K195-N203 VanDerWaalsContact CE-ND2 3.31Å; K195-N203 WeakPolarHBondContact CE-ND2 3.39Å; K195-N203 WeakPolarHBondContact CE-OD1 3.38Å; K195-N203 PolarHBondContact NZ-OD1 2.62Å
196V95.9Very high96.8Very high26 Ų2638.9 Ų38.916%0.15822%0.218CC..G310 helixtrans-57.1-42175.81730000112.1R193 D198 G199 K200 E202 F284 Y286R193-V196 HydrophobicContact CB-CG2 4.38Å; R193-V196 WeakPolarHBondContact O-CB 3.44Å; R193-V196 PolarHBondContact O-N 3Å; V196-D198 PolarHBondContact O-N 2.86Å; V196-D198 VanDerWaalsContact O-N 3.13Å; V196-G199 PolarHBondContact O-N 2.86Å; V196-K200 WeakPolarHBondContact CA-O 3.47Å; V196-E202 HydrophobicContact CG2-CG 3.97Å; V196-F284 HydrophobicContact CG1-CE1 4.13Å; V196-F284 HydrophobicContact CG1-CZ 3.94Å; V196-Y286 HydrophobicContact CG1-CD2 3.89Å; V196-Y286 HydrophobicContact CG1-CE2 3.77Å; V196-Y286 HydrophobicContact CG2-CE2 4.3Å
197P94.7Very high96.7Very high41 Ų4140.8 Ų40.827%0.26622%0.222SC..G310 helixtrans-61.1-22175.2-24.836.9000113.9A83 V85 R193 K195 G199 F284A83-P197 HydrophobicContact CB-CB 3.82Å; A83-P197 HydrophobicContact CB-CG 3.73Å; V85-P197 HydrophobicContact CG2-CG 3.88Å; R193-P197 WeakPolarHBondContact O-CD 3.42Å; K195-P197 VanDerWaalsContact C-CD 3.47Å; K195-P197 VanDerWaalsContact C-N 3.33Å; P197-G199 VanDerWaalsContact C-N 3.25Å; P197-G199 PolarHBondContact O-N 2.81Å; P197-F284 HydrophobicContact CB-CB 4.47Å; P197-F284 HydrophobicContact CB-CD2 3.87Å; P197-F284 HydrophobicContact CB-CE2 4.26Å; P197-F284 HydrophobicContact CB-CG 4.1Å; P197-F284 HydrophobicContact CG-CB 3.96Å; P197-F284 HydrophobicContact CG-CD1 3.77Å; P197-F284 HydrophobicContact CG-CD2 3.82Å; P197-F284 HydrophobicContact CG-CE1 4.19Å; P197-F284 HydrophobicContact CG-CE2 4.24Å; P197-F284 HydrophobicContact CG-CG 3.56Å; P197-F284 HydrophobicContact CG-CZ 4.41Å
198D91.8Very high96.6Very high71 Ų7148 Ų4838%0.3826%0.26SS..G310 helixtrans-84.24174.7-71.7-7.8000113K75 K195 V196 K200K75-D198 IonicContact NZ-OD2 3.52Å; K75-D198 PolarHBondContact NZ-OD2 3.06Å; K195-D198 WeakPolarHBondContact O-CA 3.27Å; K195-D198 VanDerWaalsContact O-CB 3.31Å; K195-D198 WeakPolarHBondContact O-CB 3.15Å; K195-D198 PolarHBondContact O-N 2.87Å; V196-D198 PolarHBondContact O-N 2.86Å; V196-D198 VanDerWaalsContact O-N 3.13Å; D198-K200 HydrophobicContact CB-CG 4.49Å
199G92.6Very high96.5Very high72 Ų7247.7 Ų47.774%0.74226%0.26SS*.THydrogen-bonded Turntrans76.219.2-176.600000114.1V196 P197V196-G199 PolarHBondContact O-N 2.86Å; P197-G199 VanDerWaalsContact C-N 3.25Å; P197-G199 PolarHBondContact O-N 2.81Å
200K94.4Very high96.5Very high73 Ų7351 Ų5132%0.31728%0.278SS..PPolyproline II helixtrans-90.2154.3173.6-64.7-73-1721590110.6E150 K195 V196 D198E150-K200 IonicContact OE1-NZ 2.71Å; E150-K200 IonicContact OE2-NZ 3.56Å; E150-K200 PolarHBondContact OE2-NZ 3.19Å; K195-K200 HydrophobicContact CB-CB 3.73Å; K195-K200 HydrophobicContact CB-CG 4.08Å; K195-K200 WeakPolarHBondContact O-CB 3.29Å; K195-K200 PolarHBondContact O-N 3.21Å; V196-K200 WeakPolarHBondContact CA-O 3.47Å; D198-K200 HydrophobicContact CB-CG 4.49Å
201P95.2Very high96.5Very high98 Ų9852.1 Ų52.164%0.63628%0.283SS*.PPolyproline II helixtrans-64.5166.8170.930.1-35.9000111.1
202E96.7Very high96.5Very high62 Ų6255.1 Ų55.129%0.2930%0.296SS..PPolyproline II helixtrans-62.3136.5168.1-66.7-168152.400110.7R192 V196 Q204 Y286R192-E202 WeakPolarHBondContact CD-OE2 3.37Å; R192-E202 HydrophobicContact CG-CB 3.84Å; R192-E202 HydrophobicContact CG-CG 4.1Å; R192-E202 VanDerWaalsContact O-CA 3.22Å; R192-E202 WeakPolarHBondContact O-CA 3.5Å; V196-E202 HydrophobicContact CG2-CG 3.97Å; E202-Q204 PolarHBondContact O-NE2 2.96Å; E202-Y286 PolarHBondContact OE1-OH 2.65Å
203N97.6Very high96.6Very high8 Ų854.6 Ų54.64%0.04330%0.299CS..PPolyproline II helixtrans-67.9155.5172.7-78.8-15.2000110.9L147 D149 F191 R192 Y194 K195L147-N203 HydrophobicContact CD1-CB 3.61Å; D149-N203 PolarHBondContact OD2-ND2 3.44Å; F191-N203 PolarHBondContact O-ND2 2.94Å; R192-N203 PolarHBondContact O-N 3.01Å; Y194-N203 WeakPolarHBondContact CE1-ND2 3.45Å; K195-N203 VanDerWaalsContact CE-ND2 3.31Å; K195-N203 WeakPolarHBondContact CE-ND2 3.39Å; K195-N203 WeakPolarHBondContact CE-OD1 3.38Å; K195-N203 PolarHBondContact NZ-OD1 2.62Å
204Q97.9Very high96.7Very high119 Ų11956.5 Ų56.556%0.55631%0.306SS*.EExtended strand (participates in β ladder)trans-106.7169.5178.6-58.7-57.6-44.100110.4I148 E202I148-Q204 HydrophobicContact CB-CB 4.29Å; I148-Q204 PolarHBondContact N-O 2.91Å; I148-Q204 PolarHBondContact O-N 2.93Å; E202-Q204 PolarHBondContact O-NE2 2.96Å
205F98.6Very high96.8Very high23 Ų2360.7 Ų60.710%0.10133%0.331CS..EExtended strand (participates in β ladder)trans-136.5143179-57.7-93.1000109.9L145 A146 L147 V188 F191 R192L145-F205 HydrophobicContact CD1-CD1 3.78Å; L145-F205 HydrophobicContact CD1-CE1 4.21Å; L145-F205 HydrophobicContact CD2-CD1 3.99Å; L145-F205 HydrophobicContact CD2-CE1 3.58Å; L145-F205 HydrophobicContact CG-CD1 3.82Å; L145-F205 HydrophobicContact CG-CE1 3.95Å; A146-F205 CarbonylContact O-C 3.58Å; A146-F205 WeakPolarHBondContact O-CA 3.44Å; L147-F205 HydrophobicContact CB-CD1 4.44Å; L147-F205 HydrophobicContact CB-CE1 4.4Å; L147-F205 HydrophobicContact CD1-CD1 3.89Å; L147-F205 HydrophobicContact CD1-CE1 3.38Å; L147-F205 HydrophobicContact CD1-CE2 4.44Å; L147-F205 HydrophobicContact CD1-CZ 3.7Å; L147-F205 HydrophobicContact CG-CE1 4.5Å; V188-F205 HydrophobicContact CG1-CD2 4.47Å; V188-F205 HydrophobicContact CG1-CE2 3.99Å; V188-F205 HydrophobicContact CG1-CZ 4.03Å; V188-F205 WeakPolarHBondContact O-CZ 3.23Å; F191-F205 HydrophobicContact CB-CE1 4.08Å; F191-F205 HydrophobicContact CB-CZ 3.94Å; R192-F205 HydrophobicContact CB-CE2 3.92Å; R192-F205 HydrophobicContact CB-CZ 4.21Å; R192-F205 HydrophobicContact CG-CE2 4.44Å
206A98.1Very high96.9Very high9 Ų963 Ų637%0.07434%0.341CS..G310 helixtrans-69.8169.6162.100000110T112 A146 N208 G209T112-A206 HydrophobicContact CG2-CB 4.01Å; A146-A206 HydrophobicContact CB-CB 3.66Å; A146-A206 PolarHBondContact O-N 3.03Å; A206-N208 PolarHBondContact O-N 3.36Å; A206-G209 PolarHBondContact O-N 3.33Å
207F97.9Very high97.1Very high63 Ų6361.7 Ų61.728%0.27633%0.333SS..G310 helixtrans50.629.7-178.9-46.4-68.6000114.6D111 A146 W155 G209 D210 K212 F216D111-F207 HydrophobicContact CB-CE1 4.1Å; D111-F207 HydrophobicContact CB-CE2 3.96Å; D111-F207 HydrophobicContact CB-CZ 3.39Å; A146-F207 HydrophobicContact CB-CD2 3.94Å; A146-F207 HydrophobicContact CB-CE2 4.09Å; W155-F207 AromaticContact CH2-CE2 3.96Å; W155-F207 HydrophobicContact CH2-CE2 3.96Å; W155-F207 HydrophobicContact CZ3-CE2 4.29Å; F207-G209 PolarHBondContact O-N 2.84Å; F207-G209 VanDerWaalsContact O-N 3.11Å; F207-D210 HydrophobicContact CB-CB 4.41Å; F207-D210 WeakPolarHBondContact O-CB 3.47Å; F207-D210 PolarHBondContact O-N 3.01Å; F207-K212 HydrophobicContact CD1-CD 4.43Å; F207-K212 HydrophobicContact CD2-CD 3.93Å; F207-K212 HydrophobicContact CD2-CG 4.03Å; F207-K212 HydrophobicContact CE1-CD 4.44Å; F207-K212 HydrophobicContact CE2-CD 3.93Å; F207-K212 HydrophobicContact CE2-CG 3.86Å; F207-K212 HydrophobicContact CG-CD 4.14Å; F207-K212 HydrophobicContact CZ-CD 4.14Å; F207-K212 HydrophobicContact CZ-CG 4.42Å; F207-F216 HydrophobicContact CE2-CZ 4.26Å; F207-F216 HydrophobicContact CZ-CE2 4.42Å; F207-F216 HydrophobicContact CZ-CZ 4.01Å
208N96.1Very high97.3Very high152 Ų15260.4 Ų60.481%0.81332%0.324SS*.G310 helixtrans57.125.1-177.4-162.548000114.2A206 D210A206-N208 PolarHBondContact O-N 3.36Å; N208-D210 VanDerWaalsContact C-N 3.34Å
209G96.9Very high97.6Very high8 Ų862.5 Ų62.58%0.08233%0.331CS..G310 helixtrans819.9-177.700000114.8A206 F207A206-G209 PolarHBondContact O-N 3.33Å; F207-G209 PolarHBondContact O-N 2.84Å; F207-G209 VanDerWaalsContact O-N 3.11Å
210D98.3Very high97.9Very high106 Ų10659.7 Ų59.757%0.56730%0.3SS*.PPolyproline II helixtrans-72.8137174.7-71-23.8000111.1F207 N208F207-D210 HydrophobicContact CB-CB 4.41Å; F207-D210 WeakPolarHBondContact O-CB 3.47Å; F207-D210 PolarHBondContact O-N 3.01Å; N208-D210 VanDerWaalsContact C-N 3.34Å
211F98.8Very high98.1Very high28 Ų2856.2 Ų56.212%0.12329%0.285CS..PPolyproline II helixtrans-74.2134.9171.7-68-99.2000110.7T144 L145 I158 I173 L184 T187 V188T144-F211 WeakPolarHBondContact O-CA 3.43Å; L145-F211 HydrophobicContact CB-CD1 3.89Å; L145-F211 HydrophobicContact CB-CE1 3.65Å; L145-F211 HydrophobicContact CB-CZ 4.26Å; L145-F211 HydrophobicContact CD1-CE1 4.4Å; L145-F211 HydrophobicContact CD1-CE2 4.39Å; L145-F211 HydrophobicContact CD1-CZ 4.29Å; L145-F211 HydrophobicContact CD2-CE1 4.13Å; L145-F211 HydrophobicContact CD2-CZ 3.95Å; L145-F211 HydrophobicContact CG-CE1 4.29Å; L145-F211 HydrophobicContact CG-CZ 4.41Å; I158-F211 HydrophobicContact CD1-CE1 3.89Å; I158-F211 HydrophobicContact CG1-CD1 3.83Å; I158-F211 HydrophobicContact CG1-CE1 3.65Å; I173-F211 HydrophobicContact CD1-CB 4.19Å; I173-F211 HydrophobicContact CD1-CD1 4.06Å; I173-F211 HydrophobicContact CD1-CG 4.28Å; I173-F211 HydrophobicContact CG1-CB 3.67Å; I173-F211 HydrophobicContact CG1-CD1 4.47Å; I173-F211 HydrophobicContact CG1-CG 4.22Å; L184-F211 HydrophobicContact CB-CD2 4.03Å; L184-F211 HydrophobicContact CB-CE2 3.55Å; L184-F211 HydrophobicContact CB-CZ 3.99Å; L184-F211 HydrophobicContact CD1-CD2 3.92Å; L184-F211 HydrophobicContact CD1-CE2 4.25Å; L184-F211 HydrophobicContact CD1-CG 4.15Å; L184-F211 HydrophobicContact CD2-CD1 4.21Å; L184-F211 HydrophobicContact CD2-CD2 4.42Å; L184-F211 HydrophobicContact CD2-CE1 3.9Å; L184-F211 HydrophobicContact CD2-CE2 4.13Å; L184-F211 HydrophobicContact CD2-CG 4.47Å; L184-F211 HydrophobicContact CD2-CZ 3.87Å; L184-F211 HydrophobicContact CG-CD2 4.35Å; L184-F211 HydrophobicContact CG-CE2 4.18Å; L184-F211 HydrophobicContact CG-CZ 4.4Å; L184-F211 WeakPolarHBondContact O-CE2 3.46Å; T187-F211 HydrophobicContact CG2-CE1 4.19Å; T187-F211 HydrophobicContact CG2-CZ 3.86Å; V188-F211 HydrophobicContact CG2-CE2 3.52Å; V188-F211 HydrophobicContact CG2-CZ 3.86Å
212K98.8Very high98.3Very high66 Ų6654.8 Ų54.829%0.28727%0.268SS..EExtended strand (participates in β ladder)trans-84.3151.6168.5-54.9-61.3-65-174.30109.8G143 T144 F207 F216G143-K212 CarbonylContact C-O 3.38Å; G143-K212 WeakPolarHBondContact CA-O 3.49Å; T144-K212 HydrophobicContact CG2-CB 4.01Å; T144-K212 PolarHBondContact N-O 2.6Å; T144-K212 PolarHBondContact O-N 3.14Å; F207-K212 HydrophobicContact CD1-CD 4.43Å; F207-K212 HydrophobicContact CD2-CD 3.93Å; F207-K212 HydrophobicContact CD2-CG 4.03Å; F207-K212 HydrophobicContact CE1-CD 4.44Å; F207-K212 HydrophobicContact CE2-CD 3.93Å; F207-K212 HydrophobicContact CE2-CG 3.86Å; F207-K212 HydrophobicContact CG-CD 4.14Å; F207-K212 HydrophobicContact CZ-CD 4.14Å; F207-K212 HydrophobicContact CZ-CG 4.42Å; K212-F216 HydrophobicContact CB-CB 3.85Å; K212-F216 HydrophobicContact CB-CD1 3.42Å; K212-F216 VanDerWaalsContact CB-CD1 3.42Å; K212-F216 HydrophobicContact CB-CD2 4.41Å; K212-F216 HydrophobicContact CB-CE1 4.07Å; K212-F216 HydrophobicContact CB-CG 3.63Å; K212-F216 HydrophobicContact CG-CD1 3.72Å; K212-F216 HydrophobicContact CG-CD2 4.44Å; K212-F216 HydrophobicContact CG-CE1 3.84Å; K212-F216 HydrophobicContact CG-CG 4.05Å; K212-F216 HydrophobicContact CG-CZ 4.24Å
213D98.8Very high98.4Very high70 Ų7054 Ų5437%0.37427%0.27SS..EExtended strand (participates in β ladder)trans-71.6177.6-175.865.520.8000113.2N172 I173 D215 F216 A217N172-D213 WeakPolarHBondContact OD1-CB 3.36Å; I173-D213 HydrophobicContact CG2-CB 4.35Å; D213-D215 VanDerWaalsContact C-N 3.34Å; D213-D215 PolarHBondContact O-N 3.48Å; D213-D215 PolarHBondContact OD1-N 3.14Å; D213-F216 PolarHBondContact O-N 3.2Å; D213-F216 WeakPolarHBondContact OD1-CB 3.36Å; D213-F216 PolarHBondContact OD1-N 2.95Å; D213-A217 WeakPolarHBondContact O-CB 3.28Å; D213-A217 PolarHBondContact O-N 3.29Å
214R98.8Very high98.4Very high62 Ų6253.9 Ų53.923%0.23427%0.269CS..Hα-helixtrans-55.4-44.3-179.8174.1171.9-179.5-1260.9113.3V141 L142 N171 N172 A217 I218V141-R214 WeakPolarHBondContact O-CD 3.34Å; V141-R214 WeakPolarHBondContact O-CG 3.5Å; V141-R214 PolarHBondContact O-NE 3.42Å; L142-R214 WeakPolarHBondContact O-CA 3.42Å; L142-R214 PolarHBondContact O-N 2.92Å; L142-R214 VanDerWaalsContact O-N 3.15Å; N171-R214 WeakPolarHBondContact O-CD 3.37Å; N172-R214 PolarHBondContact OD1-N 3.39Å; N172-R214 VanDerWaalsContact OD1-N 3.08Å; R214-A217 PolarHBondContact O-N 3.13Å; R214-I218 HydrophobicContact CG-CD1 3.73Å; R214-I218 HydrophobicContact CG-CG1 4.36Å; R214-I218 VanDerWaalsContact O-CG1 3.3Å; R214-I218 WeakPolarHBondContact O-CG1 3.04Å; R214-I218 PolarHBondContact O-N 3.41Å
215D98.8Very high98.5Very high114 Ų11448.8 Ų48.861%0.6125%0.246SC*.Hα-helixtrans-69.8-41.6-173.5-72-12000110.8D213 I218 Q219D213-D215 VanDerWaalsContact C-N 3.34Å; D213-D215 PolarHBondContact O-N 3.48Å; D213-D215 PolarHBondContact OD1-N 3.14Å; D215-I218 PolarHBondContact O-N 2.64Å; D215-Q219 PolarHBondContact O-N 2.85Å; D215-Q219 VanDerWaalsContact O-N 3.08Å
216F98.8Very high98.5Very high51 Ų5152.6 Ų52.622%0.22426%0.264CS..Hα-helixtrans-59.2-49171.6-173.1-78.3000111D111 T144 W155 F207 K212 D213 I218 Q219 T220D111-F216 WeakPolarHBondContact OD2-CZ 3.31Å; T144-F216 HydrophobicContact CG2-CD1 3.78Å; T144-F216 HydrophobicContact CG2-CE1 4.12Å; W155-F216 AromaticContact CH2-CE1 3.68Å; W155-F216 HydrophobicContact CH2-CE1 3.68Å; W155-F216 AromaticContact CH2-CZ 3.98Å; W155-F216 HydrophobicContact CH2-CZ 3.98Å; W155-F216 AromaticContact CZ3-CE1 3.8Å; W155-F216 HydrophobicContact CZ3-CE1 3.8Å; W155-F216 HydrophobicContact CZ3-CZ 4.5Å; F207-F216 HydrophobicContact CE2-CZ 4.26Å; F207-F216 HydrophobicContact CZ-CE2 4.42Å; F207-F216 HydrophobicContact CZ-CZ 4.01Å; K212-F216 HydrophobicContact CB-CB 3.85Å; K212-F216 HydrophobicContact CB-CD1 3.42Å; K212-F216 VanDerWaalsContact CB-CD1 3.42Å; K212-F216 HydrophobicContact CB-CD2 4.41Å; K212-F216 HydrophobicContact CB-CE1 4.07Å; K212-F216 HydrophobicContact CB-CG 3.63Å; K212-F216 HydrophobicContact CG-CD1 3.72Å; K212-F216 HydrophobicContact CG-CD2 4.44Å; K212-F216 HydrophobicContact CG-CE1 3.84Å; K212-F216 HydrophobicContact CG-CG 4.05Å; K212-F216 HydrophobicContact CG-CZ 4.24Å; D213-F216 PolarHBondContact O-N 3.2Å; D213-F216 WeakPolarHBondContact OD1-CB 3.36Å; D213-F216 PolarHBondContact OD1-N 2.95Å; F216-I218 PolarHBondContact O-N 3.18Å; F216-Q219 WeakPolarHBondContact O-CB 3.5Å; F216-Q219 PolarHBondContact O-N 2.96Å; F216-T220 WeakPolarHBondContact CE1-OG1 3.48Å; F216-T220 PolarHBondContact O-N 3.05Å; F216-T220 PolarHBondContact O-OG1 2.81Å
217A98.9Very high98.5Very high0 Ų054.5 Ų54.50%027%0.27CS..Hα-helixtrans-60.5-42.3-179.300000112.8V141 T144 D213 R214 Q219 T220 V221V141-A217 HydrophobicContact CG1-CB 3.55Å; T144-A217 HydrophobicContact CG2-CB 3.81Å; D213-A217 WeakPolarHBondContact O-CB 3.28Å; D213-A217 PolarHBondContact O-N 3.29Å; R214-A217 PolarHBondContact O-N 3.13Å; A217-Q219 VanDerWaalsContact C-N 3.28Å; A217-Q219 PolarHBondContact O-N 2.83Å; A217-T220 WeakPolarHBondContact O-CB 3.46Å; A217-T220 PolarHBondContact O-N 3.16Å; A217-V221 WeakPolarHBondContact O-CG2 3.41Å; A217-V221 PolarHBondContact O-N 3.37Å
218I98.9Very high98.5Very high13 Ų1352 Ų527%0.06726%0.259CS..Hα-helixtrans-60.9-40.2174.7-72.1170.7000110.6N43 F45 V141 R214 D215 F216 V221 K222N43-I218 HydrophobicContact CB-CD1 3.96Å; F45-I218 HydrophobicContact CE2-CG1 4.32Å; V141-I218 HydrophobicContact CB-CG1 4.11Å; V141-I218 HydrophobicContact CG1-CG1 4.07Å; R214-I218 HydrophobicContact CG-CD1 3.73Å; R214-I218 HydrophobicContact CG-CG1 4.36Å; R214-I218 VanDerWaalsContact O-CG1 3.3Å; R214-I218 WeakPolarHBondContact O-CG1 3.04Å; R214-I218 PolarHBondContact O-N 3.41Å; D215-I218 PolarHBondContact O-N 2.64Å; F216-I218 PolarHBondContact O-N 3.18Å; I218-V221 PolarHBondContact O-N 2.66Å; I218-K222 HydrophobicContact CG2-CD 4Å; I218-K222 WeakPolarHBondContact O-CB 3.36Å; I218-K222 WeakPolarHBondContact O-CG 3.4Å; I218-K222 PolarHBondContact O-N 2.64Å
219Q98.8Very high98.7Very high115 Ų11548.8 Ų48.854%0.53724%0.238SC..Hα-helixtrans-65.4-41.3176.8-174.556.148.200111.7D215 F216 A217 K222 S223D215-Q219 PolarHBondContact O-N 2.85Å; D215-Q219 VanDerWaalsContact O-N 3.08Å; F216-Q219 WeakPolarHBondContact O-CB 3.5Å; F216-Q219 PolarHBondContact O-N 2.96Å; A217-Q219 VanDerWaalsContact C-N 3.28Å; A217-Q219 PolarHBondContact O-N 2.83Å; Q219-K222 PolarHBondContact O-N 3.47Å; Q219-S223 PolarHBondContact O-N 3.43Å; Q219-S223 PolarHBondContact O-OG 3.07Å; Q219-S223 VanDerWaalsContact O-OG 3.09Å
220T98.8Very high98.7Very high14 Ų1449.5 Ų49.59%0.08624%0.243CC..Hα-helixtrans-59.5-47.3174.1-530000111.5I121 W155 F216 A217 K222 S223 T224I121-T220 HydrophobicContact CD1-CG2 3.81Å; W155-T220 HydrophobicContact CB-CG2 4.26Å; W155-T220 HydrophobicContact CD2-CG2 3.64Å; W155-T220 HydrophobicContact CE3-CG2 4.28Å; W155-T220 HydrophobicContact CG-CG2 3.6Å; W155-T220 HydrophobicContact CZ2-CG2 4.43Å; F216-T220 WeakPolarHBondContact CE1-OG1 3.48Å; F216-T220 PolarHBondContact O-N 3.05Å; F216-T220 PolarHBondContact O-OG1 2.81Å; A217-T220 WeakPolarHBondContact O-CB 3.46Å; A217-T220 PolarHBondContact O-N 3.16Å; T220-K222 VanDerWaalsContact C-N 3.32Å; T220-K222 PolarHBondContact O-N 3.03Å; T220-S223 PolarHBondContact O-N 3.15Å; T220-T224 PolarHBondContact O-N 2.74Å; T220-T224 PolarHBondContact O-OG1 2.76Å
221V98.9Very high98.7Very high0 Ų044.5 Ų44.50%022%0.216CC..Hα-helixtrans-60.4-40.8175.9173.30000111.5I36 F45 I98 T101 I121 V157 A217 I218 T224 H225I36-V221 HydrophobicContact CD1-CG1 4.14Å; F45-V221 HydrophobicContact CD1-CG1 3.98Å; F45-V221 HydrophobicContact CE1-CG1 3.57Å; F45-V221 HydrophobicContact CZ-CG1 4.02Å; I98-V221 HydrophobicContact CD1-CB 4.44Å; I98-V221 HydrophobicContact CD1-CG1 3.78Å; I98-V221 HydrophobicContact CD1-CG2 3.7Å; I98-V221 HydrophobicContact CG2-CG1 4.39Å; T101-V221 HydrophobicContact CG2-CG1 4.28Å; I121-V221 HydrophobicContact CD1-CG2 4.1Å; I121-V221 HydrophobicContact CG2-CG2 4.34Å; V157-V221 HydrophobicContact CG1-CG2 4.44Å; V157-V221 HydrophobicContact CG2-CG2 3.92Å; A217-V221 WeakPolarHBondContact O-CG2 3.41Å; A217-V221 PolarHBondContact O-N 3.37Å; I218-V221 PolarHBondContact O-N 2.66Å; V221-T224 PolarHBondContact O-OG1 2.71Å; V221-H225 WeakPolarHBondContact O-CB 3.39Å; V221-H225 PolarHBondContact O-N 2.99Å
222K98.8Very high98.7Very high67 Ų6743.5 Ų43.529%0.29121%0.212SC..Hα-helixtrans-66.9-39.7176.9-75.5175.1179.9173.60112.2Y37 N43 I218 Q219 T220 H225 E226Y37-K222 WeakPolarHBondContact OH-CE 3.16Å; N43-K222 WeakPolarHBondContact OD1-CE 3.24Å; N43-K222 PolarHBondContact OD1-NZ 3.38Å; I218-K222 HydrophobicContact CG2-CD 4Å; I218-K222 WeakPolarHBondContact O-CB 3.36Å; I218-K222 WeakPolarHBondContact O-CG 3.4Å; I218-K222 PolarHBondContact O-N 2.64Å; Q219-K222 PolarHBondContact O-N 3.47Å; T220-K222 VanDerWaalsContact C-N 3.32Å; T220-K222 PolarHBondContact O-N 3.03Å; K222-H225 WeakPolarHBondContact O-CB 3.4Å; K222-H225 PolarHBondContact O-N 3.34Å; K222-E226 PolarHBondContact O-N 2.84Å
223S98.7Very high98.6Very high46 Ų4642.2 Ų42.232%0.32221%0.212SC..Hα-helixtrans-62.4-46.1176.5-63.70000111.7Q219 T220 H225 E226 F227Q219-S223 PolarHBondContact O-N 3.43Å; Q219-S223 PolarHBondContact O-OG 3.07Å; Q219-S223 VanDerWaalsContact O-OG 3.09Å; T220-S223 PolarHBondContact O-N 3.15Å; S223-H225 VanDerWaalsContact C-N 3.27Å; S223-H225 PolarHBondContact O-N 2.86Å; S223-E226 PolarHBondContact O-N 2.96Å; S223-E226 VanDerWaalsContact O-N 3.11Å; S223-F227 WeakPolarHBondContact O-CD2 3.36Å; S223-F227 PolarHBondContact O-N 2.92Å; S223-F227 VanDerWaalsContact O-N 3.1Å
224T98.8Very high98.4Very high5 Ų546 Ų463%0.03123%0.225CC..Hα-helixtrans-65.8-30.2176.155.50000112.4T101 W102 E103 I121 T220 V221 F227 W228T101-T224 WeakPolarHBondContact CB-OG1 3.4Å; W102-T224 PolarHBondContact N-O 2.76Å; E103-T224 HydrophobicContact CG-CG2 4.09Å; I121-T224 HydrophobicContact CB-CG2 4.44Å; I121-T224 HydrophobicContact CD1-CG2 4.11Å; T220-T224 PolarHBondContact O-N 2.74Å; T220-T224 PolarHBondContact O-OG1 2.76Å; V221-T224 PolarHBondContact O-OG1 2.71Å; T224-F227 PolarHBondContact O-N 3.37Å; T224-W228 PolarHBondContact O-N 3.17Å
225H98.8Very high98.2Very high13 Ų1351.3 Ų51.36%0.0625%0.25CC..Hα-helixtrans-65.7-39.3170-175.853.3000112.9I36 Q100 T101 V221 K222 S223 F227 W228 K229I36-H225 HydrophobicContact CD1-CB 3.6Å; Q100-H225 WeakPolarHBondContact O-CA 3.42Å; Q100-H225 PolarHBondContact O-ND1 3.06Å; T101-H225 HydrophobicContact CG2-CB 4.48Å; V221-H225 WeakPolarHBondContact O-CB 3.39Å; V221-H225 PolarHBondContact O-N 2.99Å; K222-H225 WeakPolarHBondContact O-CB 3.4Å; K222-H225 PolarHBondContact O-N 3.34Å; S223-H225 VanDerWaalsContact C-N 3.27Å; S223-H225 PolarHBondContact O-N 2.86Å; H225-F227 VanDerWaalsContact C-N 3.35Å; H225-W228 AromaticContact CE1-CE3 3.65Å; H225-W228 AromaticContact CE1-CZ3 3.66Å; H225-W228 AromaticContact ND1-CE3 3.64Å; H225-W228 PolarHBondContact O-N 2.65Å; H225-K229 VanDerWaalsContact CD2-CE 3.42Å; H225-K229 WeakPolarHBondContact CD2-CE 3.29Å; H225-K229 WeakPolarHBondContact NE2-CE 3.29Å; H225-K229 WeakPolarHBondContact O-CG 3.4Å; H225-K229 PolarHBondContact O-N 2.85Å
226E98.7Very high98Very high102 Ų10247.5 Ų47.548%0.47723%0.232SC..Hα-helixtrans-65.6-37.4174.9-67.6-54.4131.400112.1K222 S223 K229 A230K222-E226 PolarHBondContact O-N 2.84Å; S223-E226 PolarHBondContact O-N 2.96Å; S223-E226 VanDerWaalsContact O-N 3.11Å; E226-K229 PolarHBondContact O-N 3.39Å; E226-K229 IonicContact OE1-NZ 2.65Å; E226-K229 PolarHBondContact OE1-NZ 3.36Å; E226-K229 IonicContact OE2-NZ 3.67Å; E226-A230 PolarHBondContact O-N 3.47Å; E226-A230 VanDerWaalsContact O-N 3.08Å
227F98.6Very high97.6Very high50 Ų5051.8 Ų51.822%0.21926%0.257CS..Hα-helixtrans-62.3-45.1171.3-59.9-34.2000111.7W102 D104 H107 S223 T224 H225 K229 A230 L231W102-F227 HydrophobicContact CE3-CB 4.04Å; W102-F227 WeakPolarHBondContact O-CB 3.23Å; W102-F227 WeakPolarHBondContact O-CD2 3.43Å; D104-F227 HydrophobicContact CB-CB 4.05Å; D104-F227 HydrophobicContact CB-CD1 4.43Å; D104-F227 HydrophobicContact CB-CD2 4.08Å; D104-F227 HydrophobicContact CB-CG 3.94Å; H107-F227 HydrophobicContact CB-CE1 4.39Å; H107-F227 HydrophobicContact CB-CE2 4.31Å; H107-F227 HydrophobicContact CB-CZ 4.02Å; H107-F227 AromaticContact CD2-CE2 3.75Å; H107-F227 AromaticContact CD2-CZ 3.51Å; H107-F227 AromaticContact CE1-CZ 3.91Å; H107-F227 AromaticContact CG-CE2 3.98Å; H107-F227 AromaticContact CG-CZ 3.46Å; H107-F227 VanDerWaalsContact CG-CZ 3.46Å; H107-F227 AromaticContact ND1-CZ 3.73Å; H107-F227 AromaticContact NE2-CZ 3.79Å; S223-F227 WeakPolarHBondContact O-CD2 3.36Å; S223-F227 PolarHBondContact O-N 2.92Å; S223-F227 VanDerWaalsContact O-N 3.1Å; T224-F227 PolarHBondContact O-N 3.37Å; H225-F227 VanDerWaalsContact C-N 3.35Å; F227-K229 VanDerWaalsContact C-N 3.33Å; F227-K229 PolarHBondContact O-N 2.85Å; F227-A230 WeakPolarHBondContact O-CB 3.42Å; F227-A230 PolarHBondContact O-N 2.84Å; F227-A230 VanDerWaalsContact O-N 3.13Å; F227-L231 PolarHBondContact O-N 3.13Å
228W98.7Very high97.2Very high11 Ų1152.8 Ų52.84%0.04227%0.266CS..Hα-helixtrans-60.2-40.2173.9171.284.3000112.5F31 H32 Q100 W102 T224 H225 A230 L231 I232 V248F31-W228 AromaticContact CE2-CD1 3.82Å; H32-W228 HydrophobicContact CB-CZ2 4.45Å; H32-W228 AromaticContact ND1-CD1 3.98Å; H32-W228 AromaticContact ND1-NE1 3.2Å; H32-W228 PolarHBondContact ND1-NE1 3.21Å; H32-W228 VanDerWaalsContact ND1-NE1 3.2Å; Q100-W228 HydrophobicContact CB-CD2 3.6Å; Q100-W228 HydrophobicContact CB-CE3 3.64Å; Q100-W228 HydrophobicContact CB-CG 4.25Å; Q100-W228 HydrophobicContact CB-CH2 3.88Å; Q100-W228 HydrophobicContact CB-CZ2 3.86Å; Q100-W228 HydrophobicContact CB-CZ3 3.78Å; Q100-W228 VanDerWaalsContact CD-CH2 3.46Å; Q100-W228 HydrophobicContact CG-CD2 4.21Å; Q100-W228 HydrophobicContact CG-CE3 4.29Å; Q100-W228 HydrophobicContact CG-CH2 3.58Å; Q100-W228 HydrophobicContact CG-CZ2 3.49Å; Q100-W228 VanDerWaalsContact CG-CZ2 3.49Å; Q100-W228 HydrophobicContact CG-CZ3 4Å; Q100-W228 VanDerWaalsContact O-CB 3.25Å; Q100-W228 WeakPolarHBondContact O-CB 3.36Å; W102-W228 HydrophobicContact CB-CB 4Å; T224-W228 PolarHBondContact O-N 3.17Å; H225-W228 AromaticContact CE1-CE3 3.65Å; H225-W228 AromaticContact CE1-CZ3 3.66Å; H225-W228 AromaticContact ND1-CE3 3.64Å; H225-W228 PolarHBondContact O-N 2.65Å; W228-A230 VanDerWaalsContact C-N 3.28Å; W228-A230 PolarHBondContact O-N 3.07Å; W228-L231 WeakPolarHBondContact O-CB 3.35Å; W228-L231 PolarHBondContact O-N 2.86Å; W228-L231 VanDerWaalsContact O-N 3.16Å; W228-I232 HydrophobicContact CD2-CB 4.47Å; W228-I232 HydrophobicContact CD2-CG2 4.26Å; W228-I232 HydrophobicContact CE3-CG2 4.28Å; W228-I232 HydrophobicContact CH2-CG2 3.88Å; W228-I232 HydrophobicContact CZ2-CB 3.95Å; W228-I232 HydrophobicContact CZ2-CG1 3.85Å; W228-I232 HydrophobicContact CZ2-CG2 3.81Å; W228-I232 HydrophobicContact CZ3-CG2 4.11Å; W228-I232 WeakPolarHBondContact O-CG2 3.35Å; W228-I232 PolarHBondContact O-N 2.78Å; W228-V248 HydrophobicContact CZ2-CG2 4.42Å
229K98.4Very high96.9Very high83 Ų8355.1 Ų55.136%0.36129%0.292SS..Hα-helixtrans-59.3-41.2174.8-75.4179.3-171.5164.30111.3H225 E226 F227 S233H225-K229 VanDerWaalsContact CD2-CE 3.42Å; H225-K229 WeakPolarHBondContact CD2-CE 3.29Å; H225-K229 WeakPolarHBondContact NE2-CE 3.29Å; H225-K229 WeakPolarHBondContact O-CG 3.4Å; H225-K229 PolarHBondContact O-N 2.85Å; E226-K229 PolarHBondContact O-N 3.39Å; E226-K229 IonicContact OE1-NZ 2.65Å; E226-K229 PolarHBondContact OE1-NZ 3.36Å; E226-K229 IonicContact OE2-NZ 3.67Å; F227-K229 VanDerWaalsContact C-N 3.33Å; F227-K229 PolarHBondContact O-N 2.85Å; K229-S233 VanDerWaalsContact O-CB 3.28Å; K229-S233 WeakPolarHBondContact O-CB 3.44Å; K229-S233 PolarHBondContact O-N 2.98Å; K229-S233 PolarHBondContact O-OG 3.33Å
230A98.1Very high96.7Very high24 Ų2456.1 Ų56.120%0.19830%0.297CS..Hα-helixtrans-66.1-40.6175.800000111.8E226 F227 W228 S233 K234 K235 S236E226-A230 PolarHBondContact O-N 3.47Å; E226-A230 VanDerWaalsContact O-N 3.08Å; F227-A230 WeakPolarHBondContact O-CB 3.42Å; F227-A230 PolarHBondContact O-N 2.84Å; F227-A230 VanDerWaalsContact O-N 3.13Å; W228-A230 VanDerWaalsContact C-N 3.28Å; W228-A230 PolarHBondContact O-N 3.07Å; A230-S233 PolarHBondContact O-OG 3.29Å; A230-K234 PolarHBondContact O-N 3.03Å; A230-K235 HydrophobicContact CB-CB 4.26Å; A230-K235 WeakPolarHBondContact O-CA 3.45Å; A230-K235 PolarHBondContact O-N 2.93Å; A230-S236 WeakPolarHBondContact CB-OG 3.4Å; A230-S236 PolarHBondContact O-N 2.99Å; A230-S236 VanDerWaalsContact O-N 3.14Å
231L98Very high96.7Very high0 Ų056 Ų560%030%0.296CS..Hα-helixtrans-59.2-58.5173.817466.9000111.9F31 W102 F227 W228 S233 K234 A238 L241F31-L231 HydrophobicContact CZ-CD2 4.35Å; W102-L231 HydrophobicContact CB-CD2 4.48Å; W102-L231 HydrophobicContact CD2-CB 4.43Å; W102-L231 HydrophobicContact CD2-CD2 3.86Å; W102-L231 HydrophobicContact CE3-CB 3.74Å; W102-L231 HydrophobicContact CE3-CD2 4.03Å; W102-L231 HydrophobicContact CE3-CG 4.33Å; W102-L231 HydrophobicContact CG-CD2 4.08Å; W102-L231 HydrophobicContact CH2-CD1 4.32Å; W102-L231 HydrophobicContact CZ3-CB 3.91Å; W102-L231 HydrophobicContact CZ3-CD1 4.33Å; F227-L231 PolarHBondContact O-N 3.13Å; W228-L231 WeakPolarHBondContact O-CB 3.35Å; W228-L231 PolarHBondContact O-N 2.86Å; W228-L231 VanDerWaalsContact O-N 3.16Å; L231-S233 PolarHBondContact O-N 3.48Å; L231-K234 PolarHBondContact O-N 3.02Å; L231-A238 HydrophobicContact CD1-CB 3.6Å; L231-L241 HydrophobicContact CD1-CD1 3.97Å; L231-L241 HydrophobicContact CD2-CD1 3.71Å
232I98.1Very high96.7Very high7 Ų758 Ų584%0.03631%0.306CS..Hα-helixtrans-69.3-20.7-171.9-15759.8000113H32 W228 C243 V248 S251 P252 F253H32-I232 HydrophobicContact CB-CD1 4.21Å; W228-I232 HydrophobicContact CD2-CB 4.47Å; W228-I232 HydrophobicContact CD2-CG2 4.26Å; W228-I232 HydrophobicContact CE3-CG2 4.28Å; W228-I232 HydrophobicContact CH2-CG2 3.88Å; W228-I232 HydrophobicContact CZ2-CB 3.95Å; W228-I232 HydrophobicContact CZ2-CG1 3.85Å; W228-I232 HydrophobicContact CZ2-CG2 3.81Å; W228-I232 HydrophobicContact CZ3-CG2 4.11Å; W228-I232 WeakPolarHBondContact O-CG2 3.35Å; W228-I232 PolarHBondContact O-N 2.78Å; I232-C243 HydrophobicContact CD1-CB 4.04Å; I232-V248 HydrophobicContact CG1-CG1 4.17Å; I232-V248 HydrophobicContact CG1-CG2 4.47Å; I232-V248 HydrophobicContact CG2-CG1 4.5Å; I232-S251 PolarHBondContact O-OG 2.87Å; I232-P252 WeakPolarHBondContact O-CD 3.1Å; I232-F253 HydrophobicContact CD1-CD2 4.39Å
233S96.9Very high96.7Very high40 Ų4055 Ų5528%0.2829%0.294SS..THydrogen-bonded Turntrans-94.27.117366.40000113.8K229 A230 L231 K235K229-S233 VanDerWaalsContact O-CB 3.28Å; K229-S233 WeakPolarHBondContact O-CB 3.44Å; K229-S233 PolarHBondContact O-N 2.98Å; K229-S233 PolarHBondContact O-OG 3.33Å; A230-S233 PolarHBondContact O-OG 3.29Å; L231-S233 PolarHBondContact O-N 3.48Å; S233-K235 PolarHBondContact O-N 3.44Å; S233-K235 WeakPolarHBondContact OG-CD 3.36Å; S233-K235 WeakPolarHBondContact OG-CG 3.48Å
234K95.4Very high96.6Very high149 Ų14954.4 Ų54.465%0.64829%0.286SS*.THydrogen-bonded Turntrans59.729.7178.9-159.5-178.4179.6177.40113.7A230 L231 P252 F253A230-K234 PolarHBondContact O-N 3.03Å; L231-K234 PolarHBondContact O-N 3.02Å; K234-P252 HydrophobicContact CB-CG 3.92Å; K234-P252 HydrophobicContact CD-CG 4.3Å; K234-F253 HydrophobicContact CB-CE2 4.11Å; K234-F253 HydrophobicContact CB-CZ 4.02Å; K234-F253 HydrophobicContact CD-CZ 4.18Å; K234-F253 HydrophobicContact CG-CZ 4Å
235K95.2Very high96.6Very high173 Ų17354.1 Ų54.175%0.75229%0.285SS*.SBendtrans-89.3-18.8171.6-65.1177.7-175.4172.10112.4A230 S233A230-K235 HydrophobicContact CB-CB 4.26Å; A230-K235 WeakPolarHBondContact O-CA 3.45Å; A230-K235 PolarHBondContact O-N 2.93Å; S233-K235 PolarHBondContact O-N 3.44Å; S233-K235 WeakPolarHBondContact OG-CD 3.36Å; S233-K235 WeakPolarHBondContact OG-CG 3.48Å
236S93.1Very high96.6Very high34 Ų3455.1 Ų55.124%0.23829%0.292CS..SBendtrans-113160.5169.9-640000111A230 A238A230-S236 WeakPolarHBondContact CB-OG 3.4Å; A230-S236 PolarHBondContact O-N 2.99Å; A230-S236 VanDerWaalsContact O-N 3.14Å; S236-A238 PolarHBondContact O-N 3.48Å
237N91.3Very high96.4Very high142 Ų14253 Ų5376%0.75929%0.289SS*.  trans-76.5116.5175.6-177.413.2000109.9G239N237-G239 PolarHBondContact O-N 3.36Å; N237-G239 PolarHBondContact OD1-N 3.37Å
238A89.4Confident96.3Very high21 Ų2151.9 Ų51.917%0.17429%0.286CS..  trans-70.8-17.9178.200000113.6L231 S236 E240 L241L231-A238 HydrophobicContact CD1-CB 3.6Å; S236-A238 PolarHBondContact O-N 3.48Å; A238-E240 PolarHBondContact O-N 2.96Å; A238-L241 HydrophobicContact CB-CB 4.48Å; A238-L241 VanDerWaalsContact O-CB 3.25Å; A238-L241 WeakPolarHBondContact O-CB 3.25Å; A238-L241 WeakPolarHBondContact O-CG 3.32Å; A238-L241 PolarHBondContact O-N 3.18Å
239G94.3Very high95.5Very high61 Ų6156.7 Ų56.763%0.62932%0.321SS*.THydrogen-bonded Turntrans55.5-115.7-176.300000111.5N237N237-G239 PolarHBondContact O-N 3.36Å; N237-G239 PolarHBondContact OD1-N 3.37Å
240E94.9Very high95Very high137 Ų13760 Ų6064%0.6434%0.343SS*.THydrogen-bonded Turntrans-93.6-3.6179-59.1-175.7168.100114K64 A238K64-E240 HydrophobicContact CD-CB 4.08Å; K64-E240 WeakPolarHBondContact CE-OE2 3.37Å; K64-E240 HydrophobicContact CG-CB 4.38Å; K64-E240 IonicContact NZ-OE2 2.61Å; K64-E240 PolarHBondContact NZ-OE2 3.41Å; A238-E240 PolarHBondContact O-N 2.96Å
241L98Very high94.9Very high12 Ų1259.4 Ų59.46%0.06334%0.337CS..  trans-69134.3-176.8-60.6175.1000111.3W102 L231 A238 C243W102-L241 HydrophobicContact CD2-CD1 4.38Å; W102-L241 HydrophobicContact CZ2-CD1 3.69Å; L231-L241 HydrophobicContact CD1-CD1 3.97Å; L231-L241 HydrophobicContact CD2-CD1 3.71Å; A238-L241 HydrophobicContact CB-CB 4.48Å; A238-L241 VanDerWaalsContact O-CB 3.25Å; A238-L241 WeakPolarHBondContact O-CB 3.25Å; A238-L241 WeakPolarHBondContact O-CG 3.32Å; A238-L241 PolarHBondContact O-N 3.18Å; L241-C243 PolarHBondContact O-N 3.34Å
242N98.4Very high94.9Very high40 Ų4063.2 Ų63.221%0.21436%0.362CS..  trans-91105.9174.7-167.4-55.4000110H32 T63 K64 N68 M244H32-N242 PolarHBondContact NE2-O 2.83Å; T63-N242 PolarHBondContact O-N 3.3Å; K64-N242 WeakPolarHBondContact O-CB 3.43Å; N68-N242 PolarHBondContact ND2-O 2.98Å; N68-N242 VanDerWaalsContact ND2-O 3.07Å; N242-M244 VanDerWaalsContact C-N 3.32Å; N242-M244 PolarHBondContact O-N 3.4Å; N242-M244 WeakPolarHBondContact OD1-CB 3.3Å; N242-M244 PolarHBondContact OD1-N 3.3Å
243C98.4Very high94.8Very high5 Ų565.7 Ų65.73%0.03437%0.372CS..  trans-87.28-177.4-64.40000114.4H32 I232 L241 N245 F253H32-C243 WeakPolarHBondContact NE2-CA 3.41Å; I232-C243 HydrophobicContact CD1-CB 4.04Å; L241-C243 PolarHBondContact O-N 3.34Å; C243-N245 PolarHBondContact O-N 2.92Å; C243-N245 PolarHBondContact O-ND2 3.27Å; C243-F253 HydrophobicContact CB-CB 3.95Å; C243-F253 HydrophobicContact CB-CD1 3.97Å; C243-F253 HydrophobicContact CB-CD2 3.33Å; C243-F253 HydrophobicContact CB-CE1 4.27Å; C243-F253 HydrophobicContact CB-CE2 3.68Å; C243-F253 HydrophobicContact CB-CG 3.48Å; C243-F253 VanDerWaalsContact CB-CG 3.48Å; C243-F253 HydrophobicContact CB-CZ 4.14Å; C243-F253 WeakPolarHBondContact O-CB 3.42Å
244M98.2Very high94.8Very high33 Ų3366.7 Ų66.716%0.16338%0.378CS..  trans-57.6125.9-179.1-178.5179.7178.200110.4P66 L67 N242 C255 D259 V263P66-M244 HydrophobicContact CB-SD 3.86Å; L67-M244 HydrophobicContact CD2-CE 4.27Å; L67-M244 HydrophobicContact CD2-CG 4.39Å; L67-M244 HydrophobicContact CD2-SD 4.43Å; L67-M244 HydrophobicContact CG-CE 4.49Å; L67-M244 HydrophobicContact CG-SD 4.48Å; N242-M244 VanDerWaalsContact C-N 3.32Å; N242-M244 PolarHBondContact O-N 3.4Å; N242-M244 WeakPolarHBondContact OD1-CB 3.3Å; N242-M244 PolarHBondContact OD1-N 3.3Å; M244-C255 HydrophobicContact CE-CB 3.82Å; M244-C255 WeakPolarHBondContact CE-SG 3.28Å; M244-C255 HydrophobicContact CG-CB 4.19Å; M244-D259 HydrophobicContact CE-CB 4.03Å; M244-V263 HydrophobicContact CE-CG2 3.82Å; M244-V263 HydrophobicContact SD-CG2 4.07Å
245N98.4Very high94.9Very high0 Ų060.9 Ų60.90%036%0.357CS..BIsolated β-bridgetrans-143.7170.9-177.966.682.3000110.4H32 D33 C243 V248 S251 F253 C254 C255H32-N245 HydrophobicContact CB-CB 3.84Å; D33-N245 WeakPolarHBondContact OD1-CB 3.41Å; C243-N245 PolarHBondContact O-N 2.92Å; C243-N245 PolarHBondContact O-ND2 3.27Å; N245-V248 HydrophobicContact CB-CG2 4.15Å; N245-V248 VanDerWaalsContact OD1-CB 3.28Å; N245-V248 WeakPolarHBondContact OD1-CB 3.38Å; N245-V248 PolarHBondContact OD1-N 2.94Å; N245-S251 WeakPolarHBondContact ND2-CB 3.43Å; N245-S251 PolarHBondContact ND2-OG 2.91Å; N245-F253 PolarHBondContact N-O 3.06Å; N245-C254 CarbonylContact O-C 3.58Å; N245-C254 WeakPolarHBondContact O-CA 3.45Å; N245-C255 PolarHBondContact O-N 2.96Å; N245-C255 PolarHBondContact O-SG 3.08Å
246T97.4Very high95Very high33 Ų3355.3 Ų55.320%0.20234%0.339CS..SBendtrans-126.6-8.7-171.857.50000114Y27 D33 L67 A260Y27-T246 WeakPolarHBondContact O-CG2 3.24Å; Y27-T246 PolarHBondContact O-OG1 2.88Å; D33-T246 PolarHBondContact OD1-N 2.7Å; D33-T246 PolarHBondContact OD2-N 2.88Å; D33-T246 PolarHBondContact OD2-OG1 3.3Å; L67-T246 HydrophobicContact CD2-CG2 4.22Å; T246-A260 HydrophobicContact CG2-CB 3.83Å
247S95.8Very high95.2Very high59 Ų5956.6 Ų56.641%0.41335%0.352SS..SBendtrans-135.6-10.7-172.369.50000114.7D33 S249D33-S247 WeakPolarHBondContact CB-OG 3.42Å; D33-S247 VanDerWaalsContact CG-OG 3.31Å; D33-S247 WeakPolarHBondContact OD1-CB 3.4Å; D33-S247 PolarHBondContact OD1-N 3.13Å; D33-S247 PolarHBondContact OD1-OG 3.21Å; S247-S249 PolarHBondContact O-N 2.81Å
248V95.3Very high95.5Very high25 Ų2553 Ų5315%0.15234%0.342CS..  trans-79.297.3-180-169.70000109.2H32 W228 I232 N245 D250 S251H32-V248 WeakPolarHBondContact O-CG2 3.37Å; W228-V248 HydrophobicContact CZ2-CG2 4.42Å; I232-V248 HydrophobicContact CG1-CG1 4.17Å; I232-V248 HydrophobicContact CG1-CG2 4.47Å; I232-V248 HydrophobicContact CG2-CG1 4.5Å; N245-V248 HydrophobicContact CB-CG2 4.15Å; N245-V248 VanDerWaalsContact OD1-CB 3.28Å; N245-V248 WeakPolarHBondContact OD1-CB 3.38Å; N245-V248 PolarHBondContact OD1-N 2.94Å; V248-D250 VanDerWaalsContact C-N 3.27Å; V248-D250 PolarHBondContact O-N 3.41Å; V248-D250 VanDerWaalsContact O-N 3.15Å; V248-S251 WeakPolarHBondContact O-CB 3.45Å; V248-S251 PolarHBondContact O-N 3.14Å
249S82.9Confident95.9Very high112 Ų11255.9 Ų55.978%0.78335%0.354SS*.THydrogen-bonded Turntrans-61-28.6-164.7-55.80000114.9S247S247-S249 PolarHBondContact O-N 2.81Å
250D88.1Confident96.1Very high154 Ų15453 Ų5382%0.82433%0.325SS*.THydrogen-bonded Turntrans-102.34.8-179.8-60.3-45.6000113.3V248V248-D250 VanDerWaalsContact C-N 3.27Å; V248-D250 PolarHBondContact O-N 3.41Å; V248-D250 VanDerWaalsContact O-N 3.15Å
251S96.1Very high96.2Very high10 Ų1050.3 Ų50.37%0.0731%0.312CS..  trans-79.6128.5179.7-175.10000110.7I232 N245 V248 F253 C254I232-S251 PolarHBondContact O-OG 2.87Å; N245-S251 WeakPolarHBondContact ND2-CB 3.43Å; N245-S251 PolarHBondContact ND2-OG 2.91Å; V248-S251 WeakPolarHBondContact O-CB 3.45Å; V248-S251 PolarHBondContact O-N 3.14Å; S251-F253 PolarHBondContact O-N 3.29Å; S251-F253 WeakPolarHBondContact OG-CD2 3.22Å; S251-F253 PolarHBondContact OG-N 3.21Å; S251-C254 WeakPolarHBondContact O-CB 3.33Å; S251-C254 PolarHBondContact O-N 3.25Å
252P96.8Very high96.2Very high81 Ų8152.5 Ų52.553%0.52633%0.332SS..THydrogen-bonded Turntrans-68.2-3.917231.2-35.8000113I232 K234I232-P252 WeakPolarHBondContact O-CD 3.1Å; K234-P252 HydrophobicContact CB-CG 3.92Å; K234-P252 HydrophobicContact CD-CG 4.3Å
253F97.4Very high96.2Very high59 Ų5952 Ų5226%0.25933%0.33SS..THydrogen-bonded Turntrans-102.93.1179.9-48.9-72000112.9I232 K234 C243 N245 S251 C255I232-F253 HydrophobicContact CD1-CD2 4.39Å; K234-F253 HydrophobicContact CB-CE2 4.11Å; K234-F253 HydrophobicContact CB-CZ 4.02Å; K234-F253 HydrophobicContact CD-CZ 4.18Å; K234-F253 HydrophobicContact CG-CZ 4Å; C243-F253 HydrophobicContact CB-CB 3.95Å; C243-F253 HydrophobicContact CB-CD1 3.97Å; C243-F253 HydrophobicContact CB-CD2 3.33Å; C243-F253 HydrophobicContact CB-CE1 4.27Å; C243-F253 HydrophobicContact CB-CE2 3.68Å; C243-F253 HydrophobicContact CB-CG 3.48Å; C243-F253 VanDerWaalsContact CB-CG 3.48Å; C243-F253 HydrophobicContact CB-CZ 4.14Å; C243-F253 WeakPolarHBondContact O-CB 3.42Å; N245-F253 PolarHBondContact N-O 3.06Å; S251-F253 PolarHBondContact O-N 3.29Å; S251-F253 WeakPolarHBondContact OG-CD2 3.22Å; S251-F253 PolarHBondContact OG-N 3.21Å; F253-C255 PolarHBondContact O-N 3.25Å
254C97.2Very high96.2Very high60 Ų6051.8 Ų51.841%0.40533%0.329SS..BIsolated β-bridgetrans-64.4128.3177.3-169.70000110.3N245 S251N245-C254 CarbonylContact O-C 3.58Å; N245-C254 WeakPolarHBondContact O-CA 3.45Å; S251-C254 WeakPolarHBondContact O-CB 3.33Å; S251-C254 PolarHBondContact O-N 3.25Å
255C96.8Very high96.2Very high28 Ų2856.2 Ų56.219%0.18935%0.347CS..  trans-115168.6-177.171.10000111.6M244 N245 F253 D259M244-C255 HydrophobicContact CE-CB 3.82Å; M244-C255 WeakPolarHBondContact CE-SG 3.28Å; M244-C255 HydrophobicContact CG-CB 4.19Å; N245-C255 PolarHBondContact O-N 2.96Å; N245-C255 PolarHBondContact O-SG 3.08Å; F253-C255 PolarHBondContact O-N 3.25Å; C255-D259 HydrophobicContact CB-CB 4.1Å
256S97.1Very high96.1Very high55 Ų5561 Ų6139%0.38538%0.38SS..  trans-77.9158.3175.876.40000111.7A258 D259 A260S256-A258 PolarHBondContact O-N 2.67Å; S256-A258 PolarHBondContact OG-N 2.85Å; S256-D259 WeakPolarHBondContact CB-OD2 3.39Å; S256-D259 PolarHBondContact N-OD2 2.48Å; S256-D259 VanDerWaalsContact N-OD2 3.08Å; S256-D259 PolarHBondContact O-N 3.19Å; S256-D259 VanDerWaalsContact O-N 3.11Å; S256-D259 PolarHBondContact OG-N 3.37Å; S256-D259 VanDerWaalsContact OG-N 3.16Å; S256-D259 PolarHBondContact OG-OD2 3.34Å; S256-A260 PolarHBondContact O-N 3.37Å; S256-A260 VanDerWaalsContact O-N 3.08Å
257A96.6Very high96.1Very high62 Ų6260.4 Ų60.451%0.51238%0.379SS..Hα-helixtrans-58.5-29.9172.600000112.6E261A257-E261 WeakPolarHBondContact O-CB 3.11Å; A257-E261 PolarHBondContact O-N 3.27Å
258A97.6Very high96.1Very high65 Ų6561.1 Ų61.154%0.53738%0.383SS..Hα-helixtrans-70-39.1176.600000112S256 E261 A262S256-A258 PolarHBondContact O-N 2.67Å; S256-A258 PolarHBondContact OG-N 2.85Å; A258-E261 PolarHBondContact O-N 2.83Å; A258-A262 WeakPolarHBondContact O-CB 3.38Å; A258-A262 PolarHBondContact O-N 3.48Å
259D98Very high96.2Very high83 Ų8363.4 Ų63.444%0.44441%0.405SS..Hα-helixtrans-65.3-44.1175.2-58-46000110.6M244 C255 S256 E261 A262 V263M244-D259 HydrophobicContact CE-CB 4.03Å; C255-D259 HydrophobicContact CB-CB 4.1Å; S256-D259 WeakPolarHBondContact CB-OD2 3.39Å; S256-D259 PolarHBondContact N-OD2 2.48Å; S256-D259 VanDerWaalsContact N-OD2 3.08Å; S256-D259 PolarHBondContact O-N 3.19Å; S256-D259 VanDerWaalsContact O-N 3.11Å; S256-D259 PolarHBondContact OG-N 3.37Å; S256-D259 VanDerWaalsContact OG-N 3.16Å; S256-D259 PolarHBondContact OG-OD2 3.34Å; D259-E261 VanDerWaalsContact C-N 3.35Å; D259-E261 PolarHBondContact O-N 3.36Å; D259-A262 WeakPolarHBondContact O-CB 3.44Å; D259-A262 PolarHBondContact O-N 2.77Å; D259-V263 PolarHBondContact O-N 2.69Å
260A98.2Very high96.9Very high1 Ų163.5 Ų63.51%0.00839%0.391CS..Hα-helixtrans-60.3-44.2175.500000111.7L67 T246 S256 A262 V263 V264L67-A260 HydrophobicContact CD1-CB 3.95Å; L67-A260 WeakPolarHBondContact CD1-O 3.36Å; L67-A260 HydrophobicContact CD2-CB 4.04Å; T246-A260 HydrophobicContact CG2-CB 3.83Å; S256-A260 PolarHBondContact O-N 3.37Å; S256-A260 VanDerWaalsContact O-N 3.08Å; A260-A262 VanDerWaalsContact C-N 3.33Å; A260-A262 PolarHBondContact O-N 2.78Å; A260-V263 WeakPolarHBondContact O-CB 3.48Å; A260-V263 PolarHBondContact O-N 3.33Å; A260-V264 PolarHBondContact O-N 3.18Å
261E98.1Very high97.3Very high80 Ų8057.2 Ų57.237%0.37436%0.363SS..Hα-helixtrans-64.9-35.9176.2-172.5177.1-165.400112.4Y27 A257 A258 D259 V264 K265Y27-E261 HydrophobicContact CD2-CB 4.27Å; Y27-E261 HydrophobicContact CE2-CB 4.2Å; Y27-E261 HydrophobicContact CE2-CG 4.1Å; A257-E261 WeakPolarHBondContact O-CB 3.11Å; A257-E261 PolarHBondContact O-N 3.27Å; A258-E261 PolarHBondContact O-N 2.83Å; D259-E261 VanDerWaalsContact C-N 3.35Å; D259-E261 PolarHBondContact O-N 3.36Å; E261-V264 PolarHBondContact O-N 3.26Å; E261-K265 HydrophobicContact CG-CD 4.01Å; E261-K265 HydrophobicContact CG-CG 4.4Å; E261-K265 WeakPolarHBondContact O-CB 3.19Å; E261-K265 WeakPolarHBondContact O-CG 3.35Å; E261-K265 PolarHBondContact O-N 3.05Å; E261-K265 WeakPolarHBondContact OE1-CE 3.21Å; E261-K265 IonicContact OE1-NZ 2.68Å; E261-K265 PolarHBondContact OE1-NZ 3.44Å; E261-K265 IonicContact OE2-NZ 2.57Å; E261-K265 PolarHBondContact OE2-NZ 3.34Å
262A98.3Very high97.3Very high58 Ų5862.5 Ų62.548%0.47940%0.395SS..Hα-helixtrans-64-40.1175.400000112.1A258 D259 A260 K265 S266A258-A262 WeakPolarHBondContact O-CB 3.38Å; A258-A262 PolarHBondContact O-N 3.48Å; D259-A262 WeakPolarHBondContact O-CB 3.44Å; D259-A262 PolarHBondContact O-N 2.77Å; A260-A262 VanDerWaalsContact C-N 3.33Å; A260-A262 PolarHBondContact O-N 2.78Å; A262-K265 PolarHBondContact O-N 2.93Å; A262-S266 PolarHBondContact O-N 3.22Å
263V98.3Very high97.3Very high29 Ų2964.3 Ų64.318%0.17640%0.396CS..Hα-helixtrans-56.3-52172.3169.20000110.5F19 P66 L67 M244 D259 A260 K265 S266F19-V263 HydrophobicContact CE1-CG1 4.12Å; P66-V263 HydrophobicContact CB-CG1 3.88Å; P66-V263 HydrophobicContact CB-CG2 3.88Å; L67-V263 HydrophobicContact CD1-CB 3.98Å; L67-V263 HydrophobicContact CD1-CG1 3.91Å; L67-V263 HydrophobicContact CG-CB 4.4Å; L67-V263 HydrophobicContact CG-CG1 4.14Å; M244-V263 HydrophobicContact CE-CG2 3.82Å; M244-V263 HydrophobicContact SD-CG2 4.07Å; D259-V263 PolarHBondContact O-N 2.69Å; A260-V263 WeakPolarHBondContact O-CB 3.48Å; A260-V263 PolarHBondContact O-N 3.33Å; V263-K265 PolarHBondContact O-N 3.44Å; V263-S266 WeakPolarHBondContact O-CB 3.37Å; V263-S266 PolarHBondContact O-N 3.31Å; V263-S266 VanDerWaalsContact O-N 3.16Å; V263-S266 PolarHBondContact O-OG 3.04Å
264V98.2Very high97.2Very high0 Ų065.3 Ų65.30%040%0.402CS..Hα-helixtrans-65.1-40.7-177.4-179.50000111.8R8 F19 Y27 L67 A260 E261 S266 A267R8-V264 HydrophobicContact CG-CG1 4.12Å; F19-V264 HydrophobicContact CB-CG2 4.25Å; F19-V264 HydrophobicContact CD1-CG2 3.66Å; F19-V264 HydrophobicContact CD2-CG1 4.02Å; F19-V264 HydrophobicContact CD2-CG2 4.2Å; F19-V264 HydrophobicContact CE1-CG2 3.97Å; F19-V264 HydrophobicContact CE2-CG1 4.32Å; F19-V264 HydrophobicContact CE2-CG2 4.47Å; F19-V264 HydrophobicContact CG-CG1 4.32Å; F19-V264 HydrophobicContact CG-CG2 3.77Å; F19-V264 HydrophobicContact CZ-CG2 4.37Å; Y27-V264 HydrophobicContact CD1-CG2 3.66Å; Y27-V264 HydrophobicContact CD2-CG2 4.15Å; Y27-V264 HydrophobicContact CE1-CB 4.14Å; Y27-V264 HydrophobicContact CE1-CG1 3.85Å; Y27-V264 HydrophobicContact CE1-CG2 3.67Å; Y27-V264 HydrophobicContact CE2-CB 4.3Å; Y27-V264 HydrophobicContact CE2-CG2 4.19Å; Y27-V264 HydrophobicContact CG-CG2 3.89Å; L67-V264 HydrophobicContact CD1-CG2 3.97Å; A260-V264 PolarHBondContact O-N 3.18Å; E261-V264 PolarHBondContact O-N 3.26Å; V264-S266 PolarHBondContact O-N 3.45Å; V264-A267 WeakPolarHBondContact O-CB 3.46Å; V264-A267 PolarHBondContact O-N 2.9Å
265K97.5Very high97.2Very high126 Ų12667.4 Ų67.455%0.54842%0.415SS..Hα-helixtrans-67.5-21.3177.3-74.9175.6-178.8164.70113.5E261 A262 V263 A267E261-K265 HydrophobicContact CG-CD 4.01Å; E261-K265 HydrophobicContact CG-CG 4.4Å; E261-K265 WeakPolarHBondContact O-CB 3.19Å; E261-K265 WeakPolarHBondContact O-CG 3.35Å; E261-K265 PolarHBondContact O-N 3.05Å; E261-K265 WeakPolarHBondContact OE1-CE 3.21Å; E261-K265 IonicContact OE1-NZ 2.68Å; E261-K265 PolarHBondContact OE1-NZ 3.44Å; E261-K265 IonicContact OE2-NZ 2.57Å; E261-K265 PolarHBondContact OE2-NZ 3.34Å; A262-K265 PolarHBondContact O-N 2.93Å; V263-K265 PolarHBondContact O-N 3.44Å; K265-A267 VanDerWaalsContact C-N 3.31Å
266S97.1Very high97.1Very high100 Ų10069.8 Ų69.870%0.69943%0.425SS*.Hα-helixtrans-75.3-21.817579.10000113A262 V263 V264A262-S266 PolarHBondContact O-N 3.22Å; V263-S266 WeakPolarHBondContact O-CB 3.37Å; V263-S266 PolarHBondContact O-N 3.31Å; V263-S266 VanDerWaalsContact O-N 3.16Å; V263-S266 PolarHBondContact O-OG 3.04Å; V264-S266 PolarHBondContact O-N 3.45Å
267A96.9Very high97Very high22 Ų2270.1 Ų70.118%0.18243%0.425CS..SBendtrans-72.3152173.800000111.2R8 F19 V264 K265R8-A267 HydrophobicContact CB-CB 3.84Å; R8-A267 HydrophobicContact CG-CB 4.21Å; F19-A267 HydrophobicContact CE2-CB 4.03Å; F19-A267 HydrophobicContact CZ-CB 4.35Å; V264-A267 WeakPolarHBondContact O-CB 3.46Å; V264-A267 PolarHBondContact O-N 2.9Å; K265-A267 VanDerWaalsContact C-N 3.31Å
268C95.9Very high96.9Very high74 Ų7473.9 Ų73.950%0.544%0.437SS..PPolyproline II helixtrans-55.5143.6176.9-65.40000110.8R8 G9R8-C268 WeakPolarHBondContact CB-O 3.08Å; G9-C268 PolarHBondContact N-O 3.44Å
269A96.6Very high96.7Very high72 Ų7274.3 Ų74.360%0.59544%0.436SS*.PPolyproline II helixtrans-58.6148.4173.400000110.2G271A269-G271 PolarHBondContact O-N 3.4Å
270F97.6Very high96.6Very high115 Ų11571.1 Ų71.150%0.50442%0.419SS..PPolyproline II helixtrans-57.2135.2174.9-174.6-106.4000110.1E7 G9 P11 Y16E7-F270 HydrophobicContact CB-CD2 3.57Å; E7-F270 HydrophobicContact CB-CE2 3.69Å; G9-F270 WeakPolarHBondContact O-CA 3.36Å; G9-F270 WeakPolarHBondContact O-CD2 3.47Å; P11-F270 HydrophobicContact CG-CE2 3.85Å; P11-F270 HydrophobicContact CG-CZ 4.16Å; Y16-F270 HydrophobicContact CE2-CE2 4.47Å
271G96.8Very high96.5Very high22 Ų2275.9 Ų75.923%0.22745%0.445CS..  trans-141.2-180-17900000112.2G9 P11 A269G9-G271 PolarHBondContact O-N 3.06Å; G9-G271 VanDerWaalsContact O-N 3.17Å; P11-G271 WeakPolarHBondContact CD-O 3.42Å; A269-G271 PolarHBondContact O-N 3.4Å
272T96.5Very high96.5Very high121 Ų12179.3 Ų79.374%0.74246%0.459SS*.PPolyproline II helixtrans-60.1135.6-179.1-45.90000111.8R10R10-T272 WeakPolarHBondContact CB-O 3.45Å; R10-T272 WeakPolarHBondContact CG-O 3.07Å
273E96.1Very high96.4Very high119 Ų11981.5 Ų81.556%0.55645%0.454SS*.PPolyproline II helixtrans-55.5135.7171169.1173.3-164.200112.3P11 N12P11-E273 HydrophobicContact CB-CB 3.9Å; P11-E273 HydrophobicContact CB-CG 4.05Å; P11-E273 HydrophobicContact CG-CB 4.14Å; N12-E273 VanDerWaalsContact ND2-CG 3.34Å; N12-E273 WeakPolarHBondContact ND2-CG 3.35Å; N12-E273 PolarHBondContact ND2-OE1 2.67Å
274E96.7Very high96.4Very high79 Ų7983.3 Ų83.337%0.36946%0.46SS..PPolyproline II helixtrans-85.6149.8166.7-69.3-68.5171.500110.5R10 P11 N12 T13R10-E274 IonicContact CZ-OE1 3.36Å; R10-E274 IonicContact NH1-OE1 3.48Å; R10-E274 PolarHBondContact NH1-OE1 2.91Å; R10-E274 IonicContact NH2-OE1 3.26Å; P11-E274 PolarHBondContact O-N 3.49Å; N12-E274 HydrophobicContact CB-CB 4.42Å; N12-E274 VanDerWaalsContact CB-O 3.31Å; N12-E274 WeakPolarHBondContact CB-O 3.41Å; N12-E274 PolarHBondContact ND2-O 3.21Å; T13-E274 HydrophobicContact CG2-CB 4.01Å; T13-E274 HydrophobicContact CG2-CG 3.42Å; T13-E274 VanDerWaalsContact CG2-CG 3.42Å
275P96.6Very high96.2Very high105 Ų10590.2 Ų90.268%0.68249%0.487SS*.PPolyproline II helixtrans-66.9140.5-179.127.6-34.2000112.1
276I95.5Very high95.5Very high78 Ų7888.4 Ų88.440%0.448%0.478SS..PPolyproline II helixtrans-67.7135.9170.7-60.8177.5000109.1N12 Y81 N278 V280N12-I276 WeakPolarHBondContact ND2-CG1 3.46Å; Y81-I276 HydrophobicContact CD1-CG2 4.35Å; Y81-I276 HydrophobicContact CE1-CG1 4.41Å; Y81-I276 HydrophobicContact CE1-CG2 3.81Å; I276-N278 PolarHBondContact O-N 3.47Å; I276-V280 HydrophobicContact CG2-CB 3.88Å; I276-V280 HydrophobicContact CG2-CG1 4.13Å; I276-V280 HydrophobicContact CG2-CG2 3.69Å
277P94.7Very high94.5Very high61 Ų6192.3 Ų92.340%0.39649%0.485SS..PPolyproline II helixtrans-60.7133.5177.5-23.933.8000112.9Y81 S279 V280Y81-P277 HydrophobicContact CE2-CG 4.44Å; P277-S279 PolarHBondContact O-N 3.11Å; P277-V280 HydrophobicContact CB-CG2 4.49Å; P277-V280 WeakPolarHBondContact O-CB 3.06Å; P277-V280 VanDerWaalsContact O-CG2 3.29Å; P277-V280 WeakPolarHBondContact O-CG2 3.47Å; P277-V280 PolarHBondContact O-N 3.39Å
278N94.6Very high92.6Very high142 Ų142103.3 Ų103.376%0.75953%0.528SS*.G310 helixtrans-56-19.4177.2-66-17.8000114.2I276 V280 D281I276-N278 PolarHBondContact O-N 3.47Å; N278-V280 PolarHBondContact O-N 3.08Å; N278-D281 PolarHBondContact O-N 3.16Å
279S93.4Very high92.4Very high73 Ų73104.8 Ų104.851%0.5153%0.53SS..G310 helixtrans-63.1-22.8174.451.70000113.3P277 D281 K282P277-S279 PolarHBondContact O-N 3.11Å; S279-D281 PolarHBondContact O-N 3.2Å; S279-K282 WeakPolarHBondContact O-CB 3.42Å; S279-K282 WeakPolarHBondContact O-CG 3.36Å; S279-K282 PolarHBondContact O-N 3.08Å
280V95.6Very high92.2Very high16 Ų16106.5 Ų106.510%0.09753%0.526CS..G310 helixtrans-67.2-23.4179.8177.70000112.1N56 Y81 N84 I276 P277 N278 K282N56-V280 HydrophobicContact CB-CG1 3.4Å; N56-V280 VanDerWaalsContact CB-CG1 3.4Å; Y81-V280 HydrophobicContact CD1-CG1 4.1Å; Y81-V280 HydrophobicContact CD1-CG2 3.77Å; Y81-V280 HydrophobicContact CD2-CG2 3.87Å; Y81-V280 HydrophobicContact CE1-CG2 4.34Å; Y81-V280 HydrophobicContact CE2-CG2 4.43Å; Y81-V280 HydrophobicContact CG-CG1 4.38Å; Y81-V280 HydrophobicContact CG-CG2 3.5Å; Y81-V280 VanDerWaalsContact CG-CG2 3.5Å; N84-V280 PolarHBondContact ND2-O 3.44Å; I276-V280 HydrophobicContact CG2-CB 3.88Å; I276-V280 HydrophobicContact CG2-CG1 4.13Å; I276-V280 HydrophobicContact CG2-CG2 3.69Å; P277-V280 HydrophobicContact CB-CG2 4.49Å; P277-V280 WeakPolarHBondContact O-CB 3.06Å; P277-V280 VanDerWaalsContact O-CG2 3.29Å; P277-V280 WeakPolarHBondContact O-CG2 3.47Å; P277-V280 PolarHBondContact O-N 3.39Å; N278-V280 PolarHBondContact O-N 3.08Å; V280-K282 VanDerWaalsContact C-N 3.33Å
281D95.8Very high91.9Very high102 Ų102106.1 Ų106.155%0.54553%0.528SS..G310 helixtrans-85.6-3178.4-69.7-39.5000114.2K89 N278 S279K89-D281 IonicContact NZ-OD1 2.84Å; K89-D281 PolarHBondContact NZ-OD1 2.64Å; K89-D281 VanDerWaalsContact NZ-OD1 3.08Å; N278-D281 PolarHBondContact O-N 3.16Å; S279-D281 PolarHBondContact O-N 3.2Å
282K97.3Very high91.6Very high152 Ų152111 Ų11166%0.66155%0.545SS*.PPolyproline II helixtrans-66.5142.5178.5-68.7-178.2177.8-178.40111.1N84 S279 V280N84-K282 PolarHBondContact ND2-O 2.91Å; S279-K282 WeakPolarHBondContact O-CB 3.42Å; S279-K282 WeakPolarHBondContact O-CG 3.36Å; S279-K282 PolarHBondContact O-N 3.08Å; V280-K282 VanDerWaalsContact C-N 3.33Å
283W97.8Very high91.3Very high104 Ų104110.4 Ų110.439%0.39453%0.533SS..EExtended strand (participates in β ladder)trans-93.2131.7169-75.1103.5000110.2N84 F86 H88 K89 Y285N84-W283 HydrophobicContact CB-CD2 3.97Å; N84-W283 HydrophobicContact CB-CE3 3.5Å; N84-W283 VanDerWaalsContact CB-CE3 3.5Å; N84-W283 HydrophobicContact CB-CH2 4.1Å; N84-W283 HydrophobicContact CB-CZ2 4.49Å; N84-W283 HydrophobicContact CB-CZ3 3.59Å; F86-W283 HydrophobicContact CB-CE3 3.97Å; F86-W283 HydrophobicContact CB-CZ3 4.4Å; F86-W283 HydrophobicContact CD2-CE3 4.25Å; F86-W283 HydrophobicContact CD2-CZ3 4.47Å; H88-W283 VanDerWaalsContact C-CZ3 3.47Å; H88-W283 WeakPolarHBondContact O-CZ3 3.46Å; K89-W283 HydrophobicContact CB-CH2 4.1Å; W283-Y285 HydrophobicContact CB-CD2 4.3Å; W283-Y285 HydrophobicContact CB-CE2 3.59Å
284F97.1Very high91Very high67 Ų67109.8 Ų109.829%0.29453%0.531SS..EExtended strand (participates in β ladder)trans-99.7124.8167.9-177.6-87.4000109N84 V85 F86 V196 P197 Y286N84-F284 PolarHBondContact O-N 3.04Å; V85-F284 HydrophobicContact CG1-CD1 4.43Å; F86-F284 PolarHBondContact N-O 3.16Å; V196-F284 HydrophobicContact CG1-CE1 4.13Å; V196-F284 HydrophobicContact CG1-CZ 3.94Å; P197-F284 HydrophobicContact CB-CB 4.47Å; P197-F284 HydrophobicContact CB-CD2 3.87Å; P197-F284 HydrophobicContact CB-CE2 4.26Å; P197-F284 HydrophobicContact CB-CG 4.1Å; P197-F284 HydrophobicContact CG-CB 3.96Å; P197-F284 HydrophobicContact CG-CD1 3.77Å; P197-F284 HydrophobicContact CG-CD2 3.82Å; P197-F284 HydrophobicContact CG-CE1 4.19Å; P197-F284 HydrophobicContact CG-CE2 4.24Å; P197-F284 HydrophobicContact CG-CG 3.56Å; P197-F284 HydrophobicContact CG-CZ 4.41Å; F284-Y286 HydrophobicContact CE1-CD2 4.02Å
285Y94.9Very high90.6Very high145 Ų145112 Ų11257%0.56954%0.543SS*.  trans-104.6122.7175.7-65.5-93.4000108.2F86 W283F86-Y285 HydrophobicContact CB-CD1 3.74Å; F86-Y285 HydrophobicContact CB-CE1 3.78Å; F86-Y285 HydrophobicContact CB-CG 4.36Å; F86-Y285 AromaticContact CD1-CD1 3.99Å; F86-Y285 HydrophobicContact CD1-CD1 3.99Å; F86-Y285 AromaticContact CD1-CE1 3.89Å; F86-Y285 HydrophobicContact CD1-CE1 3.89Å; F86-Y285 HydrophobicContact CD2-CD1 4.39Å; F86-Y285 AromaticContact CD2-CE1 3.62Å; F86-Y285 HydrophobicContact CD2-CE1 3.62Å; F86-Y285 HydrophobicContact CE1-CE1 4.41Å; F86-Y285 HydrophobicContact CE2-CE1 4.17Å; F86-Y285 AromaticContact CG-CD1 3.78Å; F86-Y285 HydrophobicContact CG-CD1 3.78Å; F86-Y285 AromaticContact CG-CE1 3.46Å; F86-Y285 HydrophobicContact CG-CE1 3.46Å; F86-Y285 VanDerWaalsContact CG-CE1 3.46Å; W283-Y285 HydrophobicContact CB-CD2 4.3Å; W283-Y285 HydrophobicContact CB-CE2 3.59Å
286Y82.8Confident90.1Very high88 Ų88112.5 Ų112.535%0.34553%0.532SS..  trans-91112176-169.3-91.8000108.6V196 E202 F284 K288V196-Y286 HydrophobicContact CG1-CD2 3.89Å; V196-Y286 HydrophobicContact CG1-CE2 3.77Å; V196-Y286 HydrophobicContact CG2-CE2 4.3Å; E202-Y286 PolarHBondContact OE1-OH 2.65Å; F284-Y286 HydrophobicContact CE1-CD2 4.02Å; Y286-K288 HydrophobicContact CD1-CG 4.46Å
287E74.6Confident89.7Confident182 Ų182115.4 Ų115.485%0.8554%0.543SS*.  trans-74.5122.7170.9-67.4-175.3170.300108.4
288K57.4Low89.2Confident253 Ų253120.4 Ų120.4100%1.156%0.557SS**  trans-81.30173.6-80-172.3176.1-177.50111.1Y286Y286-K288 HydrophobicContact CD1-CG 4.46Å

Retrieved 288 of 288 residues in 936.2 ms (Link to these results)

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