A0A913KUU4_SCHMA Loading...

UBC core domain-containing protein AlphaSync

AlphaFold DB , UniProt , Accession A0A913KUU4, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 149 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M51.1Low55.5Low249 Ų249144.7 Ų144.7100%1.22785%0.846SS**  0113.80-71.4175.7-143.300107.2
2A51.3Low57.1Low105 Ų105148.9 Ų148.987%0.86885%0.846SS**PPolyproline II helixtrans-81.8127.4172.500000108.3
3A54.5Low58.8Low89 Ų89147.6 Ų147.674%0.73684%0.842SS**PPolyproline II helixtrans-71.1142.4173.900000109.8S5A3-S5 PolarHBondContact O-N 2.79Å
4P54Low60.6Low124 Ų124142.9 Ų142.981%0.80582%0.821SS**PPolyproline II helixtrans-72.3126.8-178.827-31000111N6P4-N6 PolarHBondContact O-N 3.48Å
5S59.6Low62.6Low112 Ų112137.5 Ų137.578%0.78379%0.792SS**  trans-63.5111.5169.2-58.50000109.1A3 E7A3-S5 PolarHBondContact O-N 2.79Å; S5-E7 PolarHBondContact O-N 3.26Å
6N55.5Low64.5Low152 Ų152133.7 Ų133.781%0.81377%0.773SS**  trans-78.288.7173.8-145.916.9000107.3P4 T8P4-N6 PolarHBondContact O-N 3.48Å; N6-T8 VanDerWaalsContact C-N 3.31Å; N6-T8 PolarHBondContact O-N 3.28Å
7E50.7Low66.4Low178 Ų178128.2 Ų128.283%0.83274%0.737SS**  trans-66.293.7170.4-77.4-179.7106.900108.3S5 K9S5-E7 PolarHBondContact O-N 3.26Å; E7-K9 VanDerWaalsContact C-N 3.27Å; E7-K9 PolarHBondContact O-N 3.11Å
8T53.9Low68Low127 Ų127125.2 Ų125.278%0.77972%0.718SS**  trans-62.495.5164.444.40000107.4N6 G10N6-T8 VanDerWaalsContact C-N 3.31Å; N6-T8 PolarHBondContact O-N 3.28Å; T8-G10 VanDerWaalsContact C-N 3.29Å; T8-G10 PolarHBondContact O-N 3.31Å
9K56.7Low69.5Low202 Ų202125.7 Ų125.788%0.87871%0.711SS**  trans-57.696.2169.3-161.8179.2-172-177.50106.6E7 E11E7-K9 VanDerWaalsContact C-N 3.27Å; E7-K9 PolarHBondContact O-N 3.11Å; K9-E11 PolarHBondContact O-N 3Å
10G60.1Low70.8Confident70 Ų70122.4 Ų122.472%0.72269%0.687SS**  trans-55.1108179.300000108.3T8 K12T8-G10 VanDerWaalsContact C-N 3.29Å; T8-G10 PolarHBondContact O-N 3.31Å; G10-K12 PolarHBondContact O-N 3.26Å
11E62.6Low72.1Confident184 Ų184116.6 Ų116.686%0.8666%0.655SS**  trans-66.2105.8179.7-162.3168.5-158.500106.6K9 V13K9-E11 PolarHBondContact O-N 3Å; E11-V13 PolarHBondContact O-N 2.88Å
12K75.5Confident74.3Confident195 Ų195108.9 Ų108.985%0.84862%0.618SS**  trans-65.199.8180-175.3179-179.8179.90107.3G10 C14G10-K12 PolarHBondContact O-N 3.26Å; K12-C14 PolarHBondContact O-N 3.43Å
13V79Confident76.4Confident132 Ų132107.8 Ų107.880%0.860%0.598SS**  trans-57.3109.5176.4179.30000108.2E11E11-V13 PolarHBondContact O-N 2.88Å
14C84.4Confident78.4Confident81 Ų81103.8 Ų103.855%0.54756%0.564SS.*  trans-98.2114.2177.3-169.30000108.2K12 P16 R117K12-C14 PolarHBondContact O-N 3.43Å; C14-P16 WeakPolarHBondContact O-CD 3.47Å; C14-R117 VanDerWaalsContact SG-CZ 3.54Å; C14-R117 PolarHBondContact SG-NH1 3.09Å; C14-R117 PolarHBondContact SG-NH2 2.58Å; C14-R117 VanDerWaalsContact SG-NH2 3.41Å
15V90.1Very high80.5Confident63 Ų6399 Ų9938%0.38253%0.531SS..  trans-63.4130.8177.1172.80000108.8F19 Y20 R117V15-F19 HydrophobicContact CG1-CB 3.68Å; V15-Y20 HydrophobicContact CB-CD2 4.15Å; V15-Y20 HydrophobicContact CB-CE2 3.37Å; V15-Y20 HydrophobicContact CG1-CD2 3.71Å; V15-Y20 HydrophobicContact CG1-CE2 3.44Å; V15-Y20 VanDerWaalsContact CG1-CE2 3.44Å; V15-Y20 VanDerWaalsContact O-CE2 3.28Å; V15-Y20 WeakPolarHBondContact O-CE2 3.27Å; V15-R117 PolarHBondContact O-NH2 2.91Å
16P93.7Very high82.3Confident76 Ų7697.9 Ų97.949%0.49451%0.513SS..  trans-66.9150.2179.9-20.430.2000112.9C14 N18 F19 Y20C14-P16 WeakPolarHBondContact O-CD 3.47Å; P16-N18 VanDerWaalsContact C-N 3.28Å; P16-N18 PolarHBondContact O-N 2.66Å; P16-N18 VanDerWaalsContact O-N 3.15Å; P16-F19 HydrophobicContact CB-CD2 3.95Å; P16-F19 HydrophobicContact CG-CD2 3.8Å; P16-F19 HydrophobicContact CG-CE2 4.09Å; P16-F19 PolarHBondContact O-N 3.22Å; P16-Y20 PolarHBondContact O-N 3.27Å
17R95.9Very high84.2Confident40 Ų4093.6 Ų93.615%0.15149%0.489CS..Hα-helixtrans-44.7-47.6179.6172.4176.1174.4-73.72.3113.8F19 Y20 L21 T48 T50 C75 G76 Y79R17-F19 VanDerWaalsContact C-N 3.29Å; R17-F19 PolarHBondContact O-N 3Å; R17-Y20 WeakPolarHBondContact O-CB 3.35Å; R17-Y20 PolarHBondContact O-N 3.47Å; R17-L21 HydrophobicContact CG-CD1 3.69Å; R17-L21 HydrophobicContact CG-CG 4.45Å; R17-L21 VanDerWaalsContact NH1-CD1 3.35Å; R17-L21 PolarHBondContact O-N 3.05Å; R17-L21 VanDerWaalsContact O-N 3.1Å; R17-T48 PolarHBondContact NH1-O 3.46Å; R17-T48 PolarHBondContact NH2-O 3.49Å; R17-T50 PolarHBondContact NH2-OG1 3.49Å; R17-C75 PolarHBondContact NH2-O 3.05Å; R17-G76 PolarHBondContact NE-O 2.85Å; R17-Y79 VanDerWaalsContact CB-O 3.29Å; R17-Y79 WeakPolarHBondContact CB-O 3.35Å; R17-Y79 VanDerWaalsContact CD-O 3.23Å; R17-Y79 WeakPolarHBondContact CD-O 3.4Å; R17-Y79 WeakPolarHBondContact CG-O 3.37Å
18N95.9Very high86.3Confident75 Ų7585.7 Ų85.740%0.40146%0.455SS..Hα-helixtrans-64-33.9-175.5-725.9000112.5P16 L21 L22P16-N18 VanDerWaalsContact C-N 3.28Å; P16-N18 PolarHBondContact O-N 2.66Å; P16-N18 VanDerWaalsContact O-N 3.15Å; N18-L21 PolarHBondContact O-N 2.77Å; N18-L22 WeakPolarHBondContact O-CB 3.32Å; N18-L22 VanDerWaalsContact O-CG 3.23Å; N18-L22 WeakPolarHBondContact O-CG 3.47Å; N18-L22 PolarHBondContact O-N 3.34Å
19F95.7Very high88.3Confident135 Ų13586.1 Ų86.159%0.59245%0.448SS*.Hα-helixtrans-68.9-36.5176.7-72.7-79.6000112.1V15 P16 R17 D23V15-F19 HydrophobicContact CG1-CB 3.68Å; P16-F19 HydrophobicContact CB-CD2 3.95Å; P16-F19 HydrophobicContact CG-CD2 3.8Å; P16-F19 HydrophobicContact CG-CE2 4.09Å; P16-F19 PolarHBondContact O-N 3.22Å; R17-F19 VanDerWaalsContact C-N 3.29Å; R17-F19 PolarHBondContact O-N 3Å; F19-D23 WeakPolarHBondContact O-CB 3.41Å; F19-D23 PolarHBondContact O-N 2.91Å; F19-D23 VanDerWaalsContact O-N 3.09Å
20Y95.5Very high90Very high59 Ų5983.7 Ų83.723%0.23144%0.437CS..Hα-helixtrans-60.5-48.9171.3-78.7-95.6000111V15 P16 R17 L22 D23 E24 P80 R117V15-Y20 HydrophobicContact CB-CD2 4.15Å; V15-Y20 HydrophobicContact CB-CE2 3.37Å; V15-Y20 HydrophobicContact CG1-CD2 3.71Å; V15-Y20 HydrophobicContact CG1-CE2 3.44Å; V15-Y20 VanDerWaalsContact CG1-CE2 3.44Å; V15-Y20 VanDerWaalsContact O-CE2 3.28Å; V15-Y20 WeakPolarHBondContact O-CE2 3.27Å; P16-Y20 PolarHBondContact O-N 3.27Å; R17-Y20 WeakPolarHBondContact O-CB 3.35Å; R17-Y20 PolarHBondContact O-N 3.47Å; Y20-L22 VanDerWaalsContact C-N 3.34Å; Y20-L22 PolarHBondContact O-N 2.64Å; Y20-D23 PolarHBondContact O-N 3.22Å; Y20-E24 WeakPolarHBondContact O-CG 3.49Å; Y20-E24 PolarHBondContact O-N 3.13Å; Y20-P80 HydrophobicContact CD1-CB 4.43Å; Y20-P80 HydrophobicContact CD1-CG 3.88Å; Y20-P80 HydrophobicContact CD2-CG 3.87Å; Y20-P80 HydrophobicContact CE1-CG 4.01Å; Y20-P80 HydrophobicContact CE2-CG 4.03Å; Y20-P80 HydrophobicContact CG-CG 3.81Å; Y20-R117 VanDerWaalsContact CZ-NH2 3.3Å; Y20-R117 PolarHBondContact OH-NE 2.8Å; Y20-R117 PolarHBondContact OH-NH2 2.98Å; Y20-R117 VanDerWaalsContact OH-NH2 3.11Å
21L97.9Very high91.4Very high0 Ų082.4 Ų82.40%042%0.424CS..Hα-helixtrans-68.2-33.9-176.1-69.5169.6000112.6R17 N18 E24 L25 L49 W52 C75 Y79R17-L21 HydrophobicContact CG-CD1 3.69Å; R17-L21 HydrophobicContact CG-CG 4.45Å; R17-L21 VanDerWaalsContact NH1-CD1 3.35Å; R17-L21 PolarHBondContact O-N 3.05Å; R17-L21 VanDerWaalsContact O-N 3.1Å; N18-L21 PolarHBondContact O-N 2.77Å; L21-E24 PolarHBondContact O-N 3.5Å; L21-L25 WeakPolarHBondContact O-CB 3.31Å; L21-L25 PolarHBondContact O-N 2.64Å; L21-L49 HydrophobicContact CB-CB 3.92Å; L21-L49 HydrophobicContact CB-CD1 3.71Å; L21-L49 HydrophobicContact CB-CG 4.47Å; L21-L49 HydrophobicContact CD1-CB 3.86Å; L21-L49 WeakPolarHBondContact CD1-O 3.49Å; L21-L49 HydrophobicContact CG-CB 4.46Å; L21-W52 HydrophobicContact CB-CZ2 4.14Å; L21-W52 HydrophobicContact CD2-CZ2 3.84Å; L21-W52 WeakPolarHBondContact O-CH2 3.48Å; L21-C75 HydrophobicContact CD1-CB 4.44Å; L21-C75 HydrophobicContact CD2-CB 3.79Å; L21-Y79 HydrophobicContact CD1-CD1 4.39Å; L21-Y79 HydrophobicContact CD2-CD1 3.64Å; L21-Y79 HydrophobicContact CD2-CE1 3.51Å; L21-Y79 HydrophobicContact CG-CD1 4.02Å; L21-Y79 HydrophobicContact CG-CE1 4.14Å
22L97Very high92.6Very high88 Ų8875 Ų7546%0.46139%0.391SS..Hα-helixtrans-65.7-42.3172.6-73.8170.9000111.9N18 Y20 E24 L25 E26 L49N18-L22 WeakPolarHBondContact O-CB 3.32Å; N18-L22 VanDerWaalsContact O-CG 3.23Å; N18-L22 WeakPolarHBondContact O-CG 3.47Å; N18-L22 PolarHBondContact O-N 3.34Å; Y20-L22 VanDerWaalsContact C-N 3.34Å; Y20-L22 PolarHBondContact O-N 2.64Å; L22-E24 VanDerWaalsContact C-N 3.34Å; L22-L25 WeakPolarHBondContact O-CB 3.44Å; L22-L25 PolarHBondContact O-N 2.97Å; L22-E26 PolarHBondContact O-N 3.44Å; L22-L49 HydrophobicContact CD2-CD1 3.97Å; L22-L49 HydrophobicContact CG-CD1 3.91Å
23D96.4Very high93Very high82 Ų8275.7 Ų75.744%0.43940%0.398SS..Hα-helixtrans-62.8-42.5175-179.969.1000111.2F19 Y20 L25 E26 Q27F19-D23 WeakPolarHBondContact O-CB 3.41Å; F19-D23 PolarHBondContact O-N 2.91Å; F19-D23 VanDerWaalsContact O-N 3.09Å; Y20-D23 PolarHBondContact O-N 3.22Å; D23-L25 VanDerWaalsContact C-N 3.33Å; D23-L25 PolarHBondContact O-N 3.37Å; D23-E26 PolarHBondContact O-N 3.1Å; D23-Q27 WeakPolarHBondContact O-CG 3.27Å; D23-Q27 PolarHBondContact O-N 3.17Å; D23-Q27 PolarHBondContact OD2-NE2 3.27Å
24E97.3Very high93.4Very high5 Ų576.6 Ų76.62%0.02339%0.393CS..Hα-helixtrans-65.1-35.1175.1-71.1-175.2-117.700113.1Y20 L21 L22 Q27 G28 W39 W52 Y79 C120 I121Y20-E24 WeakPolarHBondContact O-CG 3.49Å; Y20-E24 PolarHBondContact O-N 3.13Å; L21-E24 PolarHBondContact O-N 3.5Å; L22-E24 VanDerWaalsContact C-N 3.34Å; E24-Q27 PolarHBondContact O-N 3.23Å; E24-G28 PolarHBondContact O-N 3.23Å; E24-W39 PolarHBondContact O-NE1 3.23Å; E24-W52 HydrophobicContact CB-CH2 4.25Å; E24-Y79 WeakPolarHBondContact OE1-CE1 3.16Å; E24-Y79 VanDerWaalsContact OE1-CZ 3.26Å; E24-Y79 PolarHBondContact OE1-OH 2.62Å; E24-Y79 PolarHBondContact OE2-OH 3.17Å; E24-Y79 VanDerWaalsContact OE2-OH 3.1Å; E24-C120 HydrophobicContact CG-CB 3.99Å; E24-C120 WeakPolarHBondContact OE2-CB 3.4Å; E24-I121 VanDerWaalsContact OE2-CB 3.29Å; E24-I121 WeakPolarHBondContact OE2-CB 3.35Å; E24-I121 WeakPolarHBondContact OE2-CD1 3.32Å; E24-I121 WeakPolarHBondContact OE2-CG1 3.4Å; E24-I121 PolarHBondContact OE2-N 3.05Å
25L97.4Very high93.7Very high22 Ų2275.3 Ų75.312%0.11539%0.393CS..Hα-helixtrans-64.9-46174.5-178.556.2000110.5L21 L22 D23 Q27 G28 Q29 L41 W52L21-L25 WeakPolarHBondContact O-CB 3.31Å; L21-L25 PolarHBondContact O-N 2.64Å; L22-L25 WeakPolarHBondContact O-CB 3.44Å; L22-L25 PolarHBondContact O-N 2.97Å; D23-L25 VanDerWaalsContact C-N 3.33Å; D23-L25 PolarHBondContact O-N 3.37Å; L25-Q27 VanDerWaalsContact C-N 3.32Å; L25-Q27 PolarHBondContact O-N 3.4Å; L25-G28 PolarHBondContact O-N 3.34Å; L25-Q29 HydrophobicContact CD1-CG 4.28Å; L25-Q29 WeakPolarHBondContact O-CG 3.31Å; L25-Q29 PolarHBondContact O-N 2.91Å; L25-L41 HydrophobicContact CD1-CD1 4.41Å; L25-L41 HydrophobicContact CD1-CG 4.02Å; L25-L41 HydrophobicContact CD2-CD1 3.78Å; L25-L41 HydrophobicContact CD2-CG 4.23Å; L25-W52 HydrophobicContact CB-CH2 3.67Å; L25-W52 HydrophobicContact CB-CZ3 4.13Å; L25-W52 HydrophobicContact CD1-CH2 4.25Å; L25-W52 HydrophobicContact CD1-CZ3 4Å
26E96.4Very high94Very high89 Ų8972.6 Ų72.642%0.41638%0.377SS..Hα-helixtrans-61-42.9177.9-172.3-177.8-178.800111.1L22 D23 Q29 K30L22-E26 PolarHBondContact O-N 3.44Å; D23-E26 PolarHBondContact O-N 3.1Å; E26-Q29 PolarHBondContact O-N 3.37Å; E26-K30 HydrophobicContact CG-CD 4.25Å; E26-K30 WeakPolarHBondContact O-CB 3.37Å; E26-K30 WeakPolarHBondContact O-CG 3.19Å; E26-K30 PolarHBondContact O-N 2.83Å; E26-K30 WeakPolarHBondContact OE1-CE 3.34Å; E26-K30 IonicContact OE1-NZ 2.64Å; E26-K30 PolarHBondContact OE1-NZ 2.91Å
27Q95.8Very high94.2Very high63 Ų6369.3 Ų69.329%0.29436%0.355SS..Hα-helixtrans-61.1-43.3173.8-70.317959.600112.1D23 E24 L25 K30 G31 W39D23-Q27 WeakPolarHBondContact O-CG 3.27Å; D23-Q27 PolarHBondContact O-N 3.17Å; D23-Q27 PolarHBondContact OD2-NE2 3.27Å; E24-Q27 PolarHBondContact O-N 3.23Å; L25-Q27 VanDerWaalsContact C-N 3.32Å; L25-Q27 PolarHBondContact O-N 3.4Å; Q27-K30 PolarHBondContact O-N 3.08Å; Q27-G31 PolarHBondContact O-N 2.84Å; Q27-G31 VanDerWaalsContact O-N 3.17Å; Q27-W39 HydrophobicContact CB-CZ2 3.8Å
28G95.8Very high94.3Very high11 Ų1169.7 Ų69.711%0.11336%0.364CS..Hα-helixtrans-62.7-40.5177.300000112.8E24 L25 G31 W39E24-G28 PolarHBondContact O-N 3.23Å; L25-G28 PolarHBondContact O-N 3.34Å; G28-G31 PolarHBondContact O-N 3.44Å; G28-W39 WeakPolarHBondContact CA-O 3.12Å
29Q94.5Very high94.4Very high137 Ų13766.9 Ų66.964%0.6435%0.348SS*.Hα-helixtrans-70.6-36.1178.1-72.7177-35.100113.4L25 E26 G31L25-Q29 HydrophobicContact CD1-CG 4.28Å; L25-Q29 WeakPolarHBondContact O-CG 3.31Å; L25-Q29 PolarHBondContact O-N 2.91Å; E26-Q29 PolarHBondContact O-N 3.37Å; Q29-G31 PolarHBondContact O-N 2.78Å
30K94Very high94.5Very high151 Ų15161.4 Ų61.466%0.65733%0.329SS*.Hα-helixtrans-67.5-22.7172.3-73.6172-177.4167.50112.1E26 Q27E26-K30 HydrophobicContact CG-CD 4.25Å; E26-K30 WeakPolarHBondContact O-CB 3.37Å; E26-K30 WeakPolarHBondContact O-CG 3.19Å; E26-K30 PolarHBondContact O-N 2.83Å; E26-K30 WeakPolarHBondContact OE1-CE 3.34Å; E26-K30 IonicContact OE1-NZ 2.64Å; E26-K30 PolarHBondContact OE1-NZ 2.91Å; Q27-K30 PolarHBondContact O-N 3.08Å
31G88Confident94.6Very high42 Ų4259.5 Ų59.543%0.43332%0.323SS..  trans76.3177.1-176.600000113Q27 G28 Q29Q27-G31 PolarHBondContact O-N 2.84Å; Q27-G31 VanDerWaalsContact O-N 3.17Å; G28-G31 PolarHBondContact O-N 3.44Å; Q29-G31 PolarHBondContact O-N 2.78Å
32T87.7Confident94.6Very high29 Ų2963.2 Ų63.218%0.17834%0.34CS..  trans-108.3146.4176.665.30000110.6E34 G35 I37 W39T32-E34 PolarHBondContact O-N 2.97Å; T32-G35 PolarHBondContact O-N 2.76Å; T32-G35 VanDerWaalsContact O-N 3.11Å; T32-G35 PolarHBondContact OG1-N 3.34Å; T32-I37 HydrophobicContact CG2-CD1 4.45Å; T32-I37 HydrophobicContact CG2-CG1 4.03Å; T32-I37 PolarHBondContact OG1-O 2.76Å; T32-W39 HydrophobicContact CG2-CH2 3.81Å; T32-W39 HydrophobicContact CG2-CZ3 3.61Å
33Q84.7Confident94.5Very high210 Ų21063.1 Ų63.198%0.98134%0.34SS*.THydrogen-bonded Turntrans-57.9-36.5179.7-68.9-178.4-8.900112.8
34E87Confident94.3Very high151 Ų15166 Ų6671%0.70636%0.355SS*.THydrogen-bonded Turntrans-80.7-16.8-179.6-64.5-175.9-17400113.4T32 S36T32-E34 PolarHBondContact O-N 2.97Å; E34-S36 PolarHBondContact O-N 3.32Å
35G91Very high94.1Very high53 Ų5368.7 Ų68.755%0.54639%0.385SS..  trans61.69.7-178.700000115.3T32 I37T32-G35 PolarHBondContact O-N 2.76Å; T32-G35 VanDerWaalsContact O-N 3.11Å; T32-G35 PolarHBondContact OG1-N 3.34Å; G35-I37 VanDerWaalsContact C-N 3.34Å
36S95.8Very high93.9Very high7 Ų768.7 Ų68.75%0.04939%0.385CS..SBendtrans-83-15.1-17469.70000113.5E34 L57E34-S36 PolarHBondContact O-N 3.32Å; S36-L57 PolarHBondContact O-N 2.93Å
37I98Very high93.8Very high7 Ų768.6 Ų68.64%0.03640%0.399CS..EExtended strand (participates in β ladder)trans-140.4150.7175.563162.7000110.2T32 G35 W39 M55 I56 R122 L125 L126T32-I37 HydrophobicContact CG2-CD1 4.45Å; T32-I37 HydrophobicContact CG2-CG1 4.03Å; T32-I37 PolarHBondContact OG1-O 2.76Å; G35-I37 VanDerWaalsContact C-N 3.34Å; I37-W39 HydrophobicContact CD1-CE3 4.3Å; I37-W39 HydrophobicContact CD1-CZ3 3.82Å; I37-W39 HydrophobicContact CG1-CZ3 4.16Å; I37-M55 VanDerWaalsContact CA-O 3.28Å; I37-M55 WeakPolarHBondContact CA-O 3.5Å; I37-I56 HydrophobicContact CG2-CG1 4.08Å; I37-R122 HydrophobicContact CD1-CG 4.06Å; I37-L125 HydrophobicContact CB-CB 4.2Å; I37-L125 HydrophobicContact CB-CD1 4.48Å; I37-L125 HydrophobicContact CD1-CB 3.74Å; I37-L125 HydrophobicContact CD1-CD1 4.48Å; I37-L125 HydrophobicContact CG2-CB 4.12Å; I37-L126 HydrophobicContact CD1-CD2 3.69Å; I37-L126 HydrophobicContact CD1-CG 3.66Å; I37-L126 HydrophobicContact CG1-CD2 4.2Å
38S97.9Very high93.8Very high48 Ų4869 Ų6934%0.33641%0.406SS..EExtended strand (participates in β ladder)trans-145.2157.5170.163.40000109.9G54 M55S38-G54 CarbonylContact O-C 3.53Å; S38-G54 WeakPolarHBondContact O-CA 3.28Å; S38-M55 PolarHBondContact N-O 2.92Å; S38-M55 VanDerWaalsContact N-O 3.08Å; S38-M55 PolarHBondContact O-N 2.94Å; S38-M55 WeakPolarHBondContact OG-CB 3.33Å
39W98.1Very high93.9Very high15 Ų1569.2 Ų69.26%0.05741%0.405CS..EExtended strand (participates in β ladder)trans-153.415817463.197.6000111.1E24 Q27 G28 T32 I37 W52 N53 I121 R122 L125E24-W39 PolarHBondContact O-NE1 3.23Å; Q27-W39 HydrophobicContact CB-CZ2 3.8Å; G28-W39 WeakPolarHBondContact CA-O 3.12Å; T32-W39 HydrophobicContact CG2-CH2 3.81Å; T32-W39 HydrophobicContact CG2-CZ3 3.61Å; I37-W39 HydrophobicContact CD1-CE3 4.3Å; I37-W39 HydrophobicContact CD1-CZ3 3.82Å; I37-W39 HydrophobicContact CG1-CZ3 4.16Å; W39-W52 AromaticContact CD1-CE3 3.92Å; W39-W52 AromaticContact CD1-CZ3 3.79Å; W39-N53 CarbonylContact C-O 3.57Å; W39-N53 WeakPolarHBondContact CA-O 3.34Å; W39-N53 WeakPolarHBondContact CB-O 3.48Å; W39-I121 HydrophobicContact CB-CG2 3.79Å; W39-I121 HydrophobicContact CD2-CG2 4.08Å; W39-I121 HydrophobicContact CG-CB 4.46Å; W39-I121 HydrophobicContact CG-CG2 3.55Å; W39-R122 HydrophobicContact CH2-CB 3.57Å; W39-R122 HydrophobicContact CH2-CG 3.58Å; W39-R122 HydrophobicContact CZ2-CB 3.85Å; W39-R122 HydrophobicContact CZ2-CG 4.34Å; W39-R122 HydrophobicContact CZ3-CB 4.01Å; W39-R122 HydrophobicContact CZ3-CG 3.92Å; W39-L125 HydrophobicContact CB-CD1 3.87Å; W39-L125 HydrophobicContact CD2-CD1 4.31Å; W39-L125 HydrophobicContact CE3-CD1 3.84Å; W39-L125 HydrophobicContact CG-CD1 4.35Å
40G97.8Very high94Very high20 Ų2063.9 Ų63.921%0.20638%0.382CS..EExtended strand (participates in β ladder)trans-171.3173.4176.700000111.4W52 N53G40-W52 VanDerWaalsContact C-CE3 3.42Å; G40-W52 CarbonylContact O-C 3.48Å; G40-W52 VanDerWaalsContact O-CA 3.27Å; G40-W52 WeakPolarHBondContact O-CA 3.42Å; G40-N53 PolarHBondContact N-O 3.25Å; G40-N53 PolarHBondContact O-N 2.92Å
41L98Very high94.2Very high20 Ų2061.9 Ų61.911%0.10537%0.37CS..EExtended strand (participates in β ladder)trans-63.8140.9176.1-68.5174.3000111L25 N43 L44 L49 W52L25-L41 HydrophobicContact CD1-CD1 4.41Å; L25-L41 HydrophobicContact CD1-CG 4.02Å; L25-L41 HydrophobicContact CD2-CD1 3.78Å; L25-L41 HydrophobicContact CD2-CG 4.23Å; L41-N43 VanDerWaalsContact C-N 3.31Å; L41-L44 HydrophobicContact CB-CD2 4.43Å; L41-L49 HydrophobicContact CD1-CD2 3.57Å; L41-L49 HydrophobicContact CD2-CB 4.23Å; L41-L49 HydrophobicContact CD2-CD2 3.92Å; L41-L49 HydrophobicContact CG-CD2 4.32Å; L41-W52 HydrophobicContact CD2-CD2 3.95Å; L41-W52 HydrophobicContact CD2-CE3 4.37Å; L41-W52 HydrophobicContact CD2-CG 4.49Å; L41-W52 HydrophobicContact CD2-CH2 4.25Å; L41-W52 HydrophobicContact CD2-CZ2 3.76Å
42E97.3Very high94.8Very high77 Ų7759.9 Ų59.936%0.3635%0.349SS..SBendtrans-64-40.9169.4173.1179-147.400111.3R51 R72E42-R51 HydrophobicContact CB-CB 4.11Å; E42-R51 PolarHBondContact N-O 2.8Å; E42-R51 WeakPolarHBondContact OE2-CB 3.43Å; E42-R51 VanDerWaalsContact OE2-CD 3.25Å; E42-R51 WeakPolarHBondContact OE2-CD 3.39Å; E42-R51 IonicContact OE2-CZ 2.68Å; E42-R51 IonicContact OE2-NE 3.63Å; E42-R51 PolarHBondContact OE2-NE 3.47Å; E42-R72 VanDerWaalsContact CG-NH1 3.31Å; E42-R72 IonicContact OE1-CZ 2.7Å; E42-R72 IonicContact OE1-NH1 3.63Å; E42-R72 PolarHBondContact OE1-NH1 3.46Å; E42-R72 IonicContact OE1-NH2 2.94Å; E42-R72 IonicContact OE2-NH1 3.67Å
43N96.4Very high95.3Very high86 Ų8661.1 Ų61.146%0.4636%0.355SS..  trans-131.7116.7177.7178.92.8000109.1L41 G45 D46L41-N43 VanDerWaalsContact C-N 3.31Å; N43-G45 PolarHBondContact O-N 3.41Å; N43-G45 VanDerWaalsContact O-N 3.17Å; N43-G45 PolarHBondContact OD1-N 2.95Å; N43-D46 HydrophobicContact CB-CB 4.34Å; N43-D46 VanDerWaalsContact O-CB 3.3Å; N43-D46 WeakPolarHBondContact O-CB 3.33Å; N43-D46 PolarHBondContact O-N 2.96Å
44L91.8Very high95.9Very high142 Ų14251.2 Ų51.274%0.74331%0.309SS*.THydrogen-bonded Turntrans-62.6-20.2178-65.4174.6000113.4L41 D46L41-L44 HydrophobicContact CB-CD2 4.43Å; L44-D46 VanDerWaalsContact C-N 3.34Å
45G93.6Very high96.4Very high63 Ų6347.5 Ų47.565%0.64929%0.292SS*.THydrogen-bonded Turntrans-83.9-1.9173.200000114.6N43 A47N43-G45 PolarHBondContact O-N 3.41Å; N43-G45 VanDerWaalsContact O-N 3.17Å; N43-G45 PolarHBondContact OD1-N 2.95Å; G45-A47 PolarHBondContact O-N 2.94Å
46D92.7Very high96.8Very high21 Ų2145 Ų4511%0.11227%0.266CS..  trans-75.193.6177.6-179.316000111.2N43 L44 T48 L49 T50N43-D46 HydrophobicContact CB-CB 4.34Å; N43-D46 VanDerWaalsContact O-CB 3.3Å; N43-D46 WeakPolarHBondContact O-CB 3.33Å; N43-D46 PolarHBondContact O-N 2.96Å; L44-D46 VanDerWaalsContact C-N 3.34Å; D46-T48 VanDerWaalsContact CG-OG1 3.27Å; D46-T48 PolarHBondContact O-N 2.79Å; D46-T48 VanDerWaalsContact O-N 3.09Å; D46-T48 WeakPolarHBondContact OD1-CA 3.35Å; D46-T48 WeakPolarHBondContact OD1-CB 3.47Å; D46-T48 PolarHBondContact OD1-N 3.41Å; D46-T48 PolarHBondContact OD1-OG1 2.89Å; D46-T48 PolarHBondContact OD2-OG1 3.14Å; D46-L49 PolarHBondContact O-N 3.15Å; D46-T50 PolarHBondContact OD2-N 3.44Å
47A93Very high96.9Very high88 Ų8848.6 Ų48.673%0.72729%0.285SS*.THydrogen-bonded Turntrans-60.8-17175.200000113.7G45G45-A47 PolarHBondContact O-N 2.94Å
48T95.9Very high96.8Very high71 Ų7148.5 Ų48.544%0.43629%0.286SS..THydrogen-bonded Turntrans-84.7-12.2177.575.90000112.8R17 D46 T50R17-T48 PolarHBondContact NH1-O 3.46Å; R17-T48 PolarHBondContact NH2-O 3.49Å; D46-T48 VanDerWaalsContact CG-OG1 3.27Å; D46-T48 PolarHBondContact O-N 2.79Å; D46-T48 VanDerWaalsContact O-N 3.09Å; D46-T48 WeakPolarHBondContact OD1-CA 3.35Å; D46-T48 WeakPolarHBondContact OD1-CB 3.47Å; D46-T48 PolarHBondContact OD1-N 3.41Å; D46-T48 PolarHBondContact OD1-OG1 2.89Å; D46-T48 PolarHBondContact OD2-OG1 3.14Å; T48-T50 WeakPolarHBondContact CB-OG1 3.48Å; T48-T50 PolarHBondContact O-N 2.96Å; T48-T50 PolarHBondContact O-OG1 3.29Å; T48-T50 WeakPolarHBondContact OG1-CB 3.39Å; T48-T50 PolarHBondContact OG1-OG1 3.18Å
49L97.8Very high96.8Very high15 Ų1546.2 Ų46.28%0.07927%0.27CS..  trans51.836.5-179.3-52.1174.2000112.3L21 L22 L41 D46 W52L21-L49 HydrophobicContact CB-CB 3.92Å; L21-L49 HydrophobicContact CB-CD1 3.71Å; L21-L49 HydrophobicContact CB-CG 4.47Å; L21-L49 HydrophobicContact CD1-CB 3.86Å; L21-L49 WeakPolarHBondContact CD1-O 3.49Å; L21-L49 HydrophobicContact CG-CB 4.46Å; L22-L49 HydrophobicContact CD2-CD1 3.97Å; L22-L49 HydrophobicContact CG-CD1 3.91Å; L41-L49 HydrophobicContact CD1-CD2 3.57Å; L41-L49 HydrophobicContact CD2-CB 4.23Å; L41-L49 HydrophobicContact CD2-CD2 3.92Å; L41-L49 HydrophobicContact CG-CD2 4.32Å; D46-L49 PolarHBondContact O-N 3.15Å; L49-W52 PolarHBondContact O-NE1 3.44Å
50T98.1Very high96.6Very high26 Ų2649.6 Ų49.616%0.1629%0.292CS..  trans-91.5-41.8-166.6-63.30000111.9R17 D46 T48 E74 C75R17-T50 PolarHBondContact NH2-OG1 3.49Å; D46-T50 PolarHBondContact OD2-N 3.44Å; T48-T50 WeakPolarHBondContact CB-OG1 3.48Å; T48-T50 PolarHBondContact O-N 2.96Å; T48-T50 PolarHBondContact O-OG1 3.29Å; T48-T50 WeakPolarHBondContact OG1-CB 3.39Å; T48-T50 PolarHBondContact OG1-OG1 3.18Å; T50-E74 HydrophobicContact CG2-CG 3.76Å; T50-E74 WeakPolarHBondContact O-CA 3.32Å; T50-C75 PolarHBondContact O-N 3.18Å
51R98.6Very high96.5Very high108 Ų10859.8 Ų59.841%0.40832%0.324SS..EExtended strand (participates in β ladder)trans-107129.1-174.5-64.7-172.1-57.7-79.2-6.3112E42 E74E42-R51 HydrophobicContact CB-CB 4.11Å; E42-R51 PolarHBondContact N-O 2.8Å; E42-R51 WeakPolarHBondContact OE2-CB 3.43Å; E42-R51 VanDerWaalsContact OE2-CD 3.25Å; E42-R51 WeakPolarHBondContact OE2-CD 3.39Å; E42-R51 IonicContact OE2-CZ 2.68Å; E42-R51 IonicContact OE2-NE 3.63Å; E42-R51 PolarHBondContact OE2-NE 3.47Å; R51-E74 HydrophobicContact CG-CG 4.46Å
52W98.7Very high96.4Very high1 Ų159.9 Ų59.90%0.00433%0.325CS..EExtended strand (participates in β ladder)trans-128.3149.2-174-63.675.1000110.6L21 E24 L25 W39 G40 L41 L49 I73 I121L21-W52 HydrophobicContact CB-CZ2 4.14Å; L21-W52 HydrophobicContact CD2-CZ2 3.84Å; L21-W52 WeakPolarHBondContact O-CH2 3.48Å; E24-W52 HydrophobicContact CB-CH2 4.25Å; L25-W52 HydrophobicContact CB-CH2 3.67Å; L25-W52 HydrophobicContact CB-CZ3 4.13Å; L25-W52 HydrophobicContact CD1-CH2 4.25Å; L25-W52 HydrophobicContact CD1-CZ3 4Å; W39-W52 AromaticContact CD1-CE3 3.92Å; W39-W52 AromaticContact CD1-CZ3 3.79Å; G40-W52 VanDerWaalsContact C-CE3 3.42Å; G40-W52 CarbonylContact O-C 3.48Å; G40-W52 VanDerWaalsContact O-CA 3.27Å; G40-W52 WeakPolarHBondContact O-CA 3.42Å; L41-W52 HydrophobicContact CD2-CD2 3.95Å; L41-W52 HydrophobicContact CD2-CE3 4.37Å; L41-W52 HydrophobicContact CD2-CG 4.49Å; L41-W52 HydrophobicContact CD2-CH2 4.25Å; L41-W52 HydrophobicContact CD2-CZ2 3.76Å; L49-W52 PolarHBondContact O-NE1 3.44Å; W52-I73 HydrophobicContact CB-CB 4.05Å; W52-I73 PolarHBondContact N-O 2.9Å; W52-I73 PolarHBondContact O-N 3Å; W52-I121 HydrophobicContact CB-CD1 4.42Å; W52-I121 HydrophobicContact CD2-CD1 3.52Å; W52-I121 HydrophobicContact CE3-CD1 3.72Å; W52-I121 HydrophobicContact CG-CD1 3.85Å; W52-I121 HydrophobicContact CH2-CD1 4.37Å; W52-I121 HydrophobicContact CZ2-CD1 4.25Å; W52-I121 HydrophobicContact CZ3-CD1 4.15Å
53N98.4Very high96.4Very high55 Ų5558.1 Ų58.129%0.29432%0.321SS..EExtended strand (participates in β ladder)trans-101.2134.9166.5-66.4-23.7000108.5W39 G40 L71 R72W39-N53 CarbonylContact C-O 3.57Å; W39-N53 WeakPolarHBondContact CA-O 3.34Å; W39-N53 WeakPolarHBondContact CB-O 3.48Å; G40-N53 PolarHBondContact N-O 3.25Å; G40-N53 PolarHBondContact O-N 2.92Å; N53-L71 WeakPolarHBondContact CA-O 3.33Å; N53-R72 VanDerWaalsContact OD1-CD 3.25Å; N53-R72 WeakPolarHBondContact OD1-CD 3.15Å; N53-R72 VanDerWaalsContact OD1-CZ 3.31Å; N53-R72 PolarHBondContact OD1-NE 3.39Å; N53-R72 PolarHBondContact OD1-NH1 2.97Å
54G98.4Very high96.4Very high1 Ų154 Ų541%0.0130%0.299CS..EExtended strand (participates in β ladder)trans-116.8150.2167.600000110S38 D70 L71S38-G54 CarbonylContact O-C 3.53Å; S38-G54 WeakPolarHBondContact O-CA 3.28Å; G54-D70 CarbonylContact O-C 3.56Å; G54-D70 WeakPolarHBondContact O-CA 3.08Å; G54-L71 PolarHBondContact N-O 2.79Å; G54-L71 PolarHBondContact O-N 3.45Å
55M98.1Very high96.6Very high73 Ų7350.7 Ų50.736%0.3628%0.28SS..EExtended strand (participates in β ladder)trans-130.1142.2170.9-53.2174.667.900109.4I37 S38 I68 Y69 D70I37-M55 VanDerWaalsContact CA-O 3.28Å; I37-M55 WeakPolarHBondContact CA-O 3.5Å; S38-M55 PolarHBondContact N-O 2.92Å; S38-M55 VanDerWaalsContact N-O 3.08Å; S38-M55 PolarHBondContact O-N 2.94Å; S38-M55 WeakPolarHBondContact OG-CB 3.33Å; M55-I68 HydrophobicContact CE-CG2 3.45Å; M55-I68 VanDerWaalsContact CE-CG2 3.45Å; M55-Y69 CarbonylContact C-O 3.51Å; M55-Y69 WeakPolarHBondContact CA-O 3.41Å; M55-D70 WeakPolarHBondContact CG-OD1 3.42Å
56I98.2Very high96.6Very high0 Ų054.2 Ų54.20%028%0.283CS..EExtended strand (participates in β ladder)trans-127.6124.6174.3-61.2176.6000108.6I37 G58 Y69 L71 L125 V128 R129 M132I37-I56 HydrophobicContact CG2-CG1 4.08Å; I56-G58 PolarHBondContact O-N 2.84Å; I56-Y69 PolarHBondContact N-O 3.24Å; I56-Y69 PolarHBondContact O-N 2.8Å; I56-L71 HydrophobicContact CB-CD1 4.43Å; I56-L71 HydrophobicContact CD1-CD1 3.81Å; I56-L71 HydrophobicContact CD1-CD2 4.38Å; I56-L71 HydrophobicContact CG1-CD1 3.76Å; I56-L125 HydrophobicContact CD1-CD2 3.97Å; I56-L125 HydrophobicContact CG1-CD2 3.97Å; I56-V128 HydrophobicContact CD1-CB 3.9Å; I56-V128 HydrophobicContact CD1-CG1 3.52Å; I56-R129 HydrophobicContact CG2-CB 3.9Å; I56-R129 HydrophobicContact CG2-CG 3.86Å; I56-M132 HydrophobicContact CB-CE 4.34Å; I56-M132 HydrophobicContact CD1-CE 4.23Å; I56-M132 HydrophobicContact CG2-CE 3.9Å; I56-M132 HydrophobicContact CG2-SD 3.84Å
57L97.7Very high96.9Very high84 Ų8456 Ų5644%0.4429%0.288SS..EExtended strand (participates in β ladder)trans-78.1119.7165.5-177.263.1000108.8S36 I68 R129S36-L57 PolarHBondContact O-N 2.93Å; L57-I68 HydrophobicContact CD1-CG1 4.3Å; L57-R129 PolarHBondContact O-NE 3.21Å
58G96.9Very high97.1Very high5 Ų556.2 Ų56.25%0.05228%0.277CS..PPolyproline II helixtrans-57.8130.5-179.700000111.5I56 F64 R67I56-G58 PolarHBondContact O-N 2.84Å; G58-F64 VanDerWaalsContact CA-O 3.32Å; G58-F64 WeakPolarHBondContact CA-O 3.3Å; G58-R67 PolarHBondContact N-O 2.97Å
59P96.3Very high97.2Very high0 Ų052.9 Ų52.90%026%0.256CS..PPolyproline II helixtrans-66.2146.6-173.320.3-29.6000113.9T62 E65 M132 F133P59-T62 HydrophobicContact CB-CG2 4.06Å; P59-T62 HydrophobicContact CG-CG2 3.8Å; P59-T62 PolarHBondContact O-OG1 3.27Å; P59-E65 WeakPolarHBondContact O-CA 3.48Å; P59-E65 WeakPolarHBondContact O-CB 3.32Å; P59-M132 HydrophobicContact CG-CB 3.69Å; P59-F133 HydrophobicContact CB-CD1 3.9Å; P59-F133 HydrophobicContact CB-CD2 3.97Å; P59-F133 HydrophobicContact CB-CE1 3.35Å; P59-F133 HydrophobicContact CB-CE2 3.43Å; P59-F133 VanDerWaalsContact CB-CE2 3.43Å; P59-F133 HydrophobicContact CB-CG 4.2Å; P59-F133 HydrophobicContact CB-CZ 3.1Å; P59-F133 HydrophobicContact CG-CD1 4.28Å; P59-F133 HydrophobicContact CG-CD2 4.1Å; P59-F133 HydrophobicContact CG-CE1 4.21Å; P59-F133 HydrophobicContact CG-CE2 4.03Å; P59-F133 HydrophobicContact CG-CG 4.25Å; P59-F133 HydrophobicContact CG-CZ 4.11Å
60T95.3Very high97.2Very high86 Ų8655.3 Ų55.353%0.52827%0.269SS..THydrogen-bonded Turntrans-62.4149.6175.958.20000111.9T62 E65T60-T62 PolarHBondContact O-N 2.85Å; T60-E65 WeakPolarHBondContact CA-OE1 3.36Å; T60-E65 WeakPolarHBondContact CB-OE1 3.4Å
61R94.5Very high97.2Very high233 Ų23354.1 Ų54.188%0.87926%0.262SS*.THydrogen-bonded Turntrans61.530.6-178.2-50179-179.3179.1-0.3113.4E65R61-E65 WeakPolarHBondContact CA-OE2 3.46Å; R61-E65 VanDerWaalsContact N-CD 3.28Å; R61-E65 PolarHBondContact N-OE1 3.45Å; R61-E65 PolarHBondContact N-OE2 2.84Å
62T96.4Very high97.3Very high22 Ų2252.8 Ų52.814%0.13526%0.257CS..SBendtrans-132.716317476.80000109.7P59 T60 F64 E65 F133P59-T62 HydrophobicContact CB-CG2 4.06Å; P59-T62 HydrophobicContact CG-CG2 3.8Å; P59-T62 PolarHBondContact O-OG1 3.27Å; T60-T62 PolarHBondContact O-N 2.85Å; T62-F64 PolarHBondContact O-N 2.97Å; T62-F64 WeakPolarHBondContact OG1-CB 3.16Å; T62-F64 WeakPolarHBondContact OG1-CD2 3.46Å; T62-F64 PolarHBondContact OG1-N 2.91Å; T62-E65 VanDerWaalsContact O-CB 3.27Å; T62-E65 WeakPolarHBondContact O-CB 3.32Å; T62-E65 PolarHBondContact O-N 3.15Å; T62-F133 HydrophobicContact CG2-CD1 3.91Å; T62-F133 HydrophobicContact CG2-CE1 4.32Å
63P96.9Very high97.3Very high41 Ų4152.9 Ų52.927%0.26626%0.257SS..THydrogen-bonded Turntrans-59.5-13173.3-24.535.5000114.7S138 Q142P63-S138 VanDerWaalsContact CG-O 3.27Å; P63-S138 WeakPolarHBondContact CG-O 3.33Å; P63-Q142 HydrophobicContact CB-CG 3.93Å; P63-Q142 WeakPolarHBondContact O-CG 3.46Å
64F97.1Very high97.3Very high0 Ų054.8 Ų54.80%026%0.264CS..THydrogen-bonded Turntrans-90.8-9-179.5-48.5-76.7000112.5G58 T62 R67 Y69 I92 M94 M132 N137 Q142G58-F64 VanDerWaalsContact CA-O 3.32Å; G58-F64 WeakPolarHBondContact CA-O 3.3Å; T62-F64 PolarHBondContact O-N 2.97Å; T62-F64 WeakPolarHBondContact OG1-CB 3.16Å; T62-F64 WeakPolarHBondContact OG1-CD2 3.46Å; T62-F64 PolarHBondContact OG1-N 2.91Å; F64-R67 WeakPolarHBondContact O-CB 3.46Å; F64-R67 PolarHBondContact O-N 2.81Å; F64-Y69 HydrophobicContact CB-CE2 3.89Å; F64-Y69 HydrophobicContact CD1-CE2 4.17Å; F64-Y69 AromaticContact CD1-CZ 3.83Å; F64-Y69 WeakPolarHBondContact CD1-OH 3.48Å; F64-Y69 HydrophobicContact CG-CE2 4.49Å; F64-I92 HydrophobicContact CD1-CD1 4.01Å; F64-I92 HydrophobicContact CD1-CG1 4.13Å; F64-I92 HydrophobicContact CE1-CD1 3.71Å; F64-I92 HydrophobicContact CE1-CG1 3.66Å; F64-M94 HydrophobicContact CZ-CB 4.41Å; F64-M94 HydrophobicContact CZ-CG 4.37Å; F64-M132 HydrophobicContact CD2-CB 3.73Å; F64-M132 HydrophobicContact CD2-CG 4.23Å; F64-M132 HydrophobicContact CE2-CB 3.94Å; F64-M132 HydrophobicContact CE2-CG 4.39Å; F64-M132 VanDerWaalsContact CE2-O 3.31Å; F64-M132 WeakPolarHBondContact CE2-O 3.35Å; F64-M132 HydrophobicContact CG-CB 4.3Å; F64-M132 HydrophobicContact CG-CG 4.4Å; F64-M132 HydrophobicContact CG-SD 4.44Å; F64-N137 HydrophobicContact CE2-CB 3.96Å; F64-N137 HydrophobicContact CZ-CB 3.99Å; F64-Q142 HydrophobicContact CD1-CG 4.2Å; F64-Q142 HydrophobicContact CE1-CG 4.25Å; F64-Q142 VanDerWaalsContact CE1-NE2 3.3Å
65E96Very high97.3Very high72 Ų7254.7 Ų54.734%0.33626%0.264SS..THydrogen-bonded Turntrans-54.4142.8-175.2-179.5163.1-148.600112.6P59 T60 R61 T62 R67P59-E65 WeakPolarHBondContact O-CA 3.48Å; P59-E65 WeakPolarHBondContact O-CB 3.32Å; T60-E65 WeakPolarHBondContact CA-OE1 3.36Å; T60-E65 WeakPolarHBondContact CB-OE1 3.4Å; R61-E65 WeakPolarHBondContact CA-OE2 3.46Å; R61-E65 VanDerWaalsContact N-CD 3.28Å; R61-E65 PolarHBondContact N-OE1 3.45Å; R61-E65 PolarHBondContact N-OE2 2.84Å; T62-E65 VanDerWaalsContact O-CB 3.27Å; T62-E65 WeakPolarHBondContact O-CB 3.32Å; T62-E65 PolarHBondContact O-N 3.15Å; E65-R67 PolarHBondContact O-N 2.92Å
66N94.8Very high97.2Very high136 Ų13652.1 Ų52.173%0.72726%0.256SS*.THydrogen-bonded Turntrans61.719.4-177.6-57.6-39.7000115.1
67R97Very high97.2Very high58 Ų5858 Ų5822%0.21929%0.294CS..  trans-117.1148.9177-58172.8-179-138.32.9111.6G58 F64 E65 Y69 P143G58-R67 PolarHBondContact N-O 2.97Å; F64-R67 WeakPolarHBondContact O-CB 3.46Å; F64-R67 PolarHBondContact O-N 2.81Å; E65-R67 PolarHBondContact O-N 2.92Å; R67-Y69 HydrophobicContact CB-CD2 4.43Å; R67-Y69 HydrophobicContact CB-CE2 3.65Å; R67-Y69 WeakPolarHBondContact CD-OH 3.43Å; R67-P143 PolarHBondContact NH1-O 2.85Å
68I97.4Very high97.2Very high94 Ų9460.6 Ų60.648%0.48230%0.302SS..EExtended strand (participates in β ladder)trans-107.3128.2173.4-61.4174.7000108.2M55 L57M55-I68 HydrophobicContact CE-CG2 3.45Å; M55-I68 VanDerWaalsContact CE-CG2 3.45Å; L57-I68 HydrophobicContact CD1-CG1 4.3Å
69Y98.3Very high97.2Very high1 Ų160.6 Ų60.60%0.00430%0.3CS..EExtended strand (participates in β ladder)trans-111.6116.5178-66-87.4000110M55 I56 F64 R67 L71 F88 T90 I92 M132M55-Y69 CarbonylContact C-O 3.51Å; M55-Y69 WeakPolarHBondContact CA-O 3.41Å; I56-Y69 PolarHBondContact N-O 3.24Å; I56-Y69 PolarHBondContact O-N 2.8Å; F64-Y69 HydrophobicContact CB-CE2 3.89Å; F64-Y69 HydrophobicContact CD1-CE2 4.17Å; F64-Y69 AromaticContact CD1-CZ 3.83Å; F64-Y69 WeakPolarHBondContact CD1-OH 3.48Å; F64-Y69 HydrophobicContact CG-CE2 4.49Å; R67-Y69 HydrophobicContact CB-CD2 4.43Å; R67-Y69 HydrophobicContact CB-CE2 3.65Å; R67-Y69 WeakPolarHBondContact CD-OH 3.43Å; Y69-L71 WeakPolarHBondContact O-CD1 3.33Å; Y69-F88 HydrophobicContact CD1-CD1 4.32Å; Y69-F88 HydrophobicContact CD1-CE1 4.28Å; Y69-F88 HydrophobicContact CG-CE1 4.28Å; Y69-T90 HydrophobicContact CD1-CG2 3.87Å; Y69-T90 HydrophobicContact CE1-CG2 4.23Å; Y69-I92 HydrophobicContact CD1-CB 4.02Å; Y69-I92 HydrophobicContact CD1-CD1 4.08Å; Y69-I92 HydrophobicContact CD1-CG1 4.23Å; Y69-I92 HydrophobicContact CE1-CB 3.8Å; Y69-I92 HydrophobicContact CE1-CD1 3.98Å; Y69-I92 HydrophobicContact CE1-CG1 3.78Å; Y69-M132 HydrophobicContact CD2-CE 4.1Å; Y69-M132 HydrophobicContact CG-CE 4.23Å
70D98.6Very high97.3Very high65 Ų6560.7 Ų60.735%0.34830%0.301SS..EExtended strand (participates in β ladder)trans-87140.6174.3-64.2-38.5000110.1G54 M55 V89 T90G54-D70 CarbonylContact O-C 3.56Å; G54-D70 WeakPolarHBondContact O-CA 3.08Å; M55-D70 WeakPolarHBondContact CG-OD1 3.42Å; D70-V89 HydrophobicContact CB-CB 4Å; D70-V89 PolarHBondContact O-N 2.91Å; D70-T90 PolarHBondContact N-OG1 2.84Å; D70-T90 PolarHBondContact O-N 2.87Å
71L98.7Very high97.3Very high1 Ų161.5 Ų61.51%0.00530%0.302CS..EExtended strand (participates in β ladder)trans-128.9147.3178.4-57.895.2000110.1N53 G54 I56 Y69 V86 R87 F88 L125 V128N53-L71 WeakPolarHBondContact CA-O 3.33Å; G54-L71 PolarHBondContact N-O 2.79Å; G54-L71 PolarHBondContact O-N 3.45Å; I56-L71 HydrophobicContact CB-CD1 4.43Å; I56-L71 HydrophobicContact CD1-CD1 3.81Å; I56-L71 HydrophobicContact CD1-CD2 4.38Å; I56-L71 HydrophobicContact CG1-CD1 3.76Å; Y69-L71 WeakPolarHBondContact O-CD1 3.33Å; L71-V86 HydrophobicContact CD2-CG1 3.71Å; L71-R87 CarbonylContact C-O 3.49Å; L71-R87 WeakPolarHBondContact CA-O 3.46Å; L71-R87 WeakPolarHBondContact CB-O 3.27Å; L71-F88 HydrophobicContact CD1-CE1 4.29Å; L71-F88 HydrophobicContact CD2-CD1 4.12Å; L71-F88 HydrophobicContact CD2-CD2 4.16Å; L71-F88 HydrophobicContact CD2-CE1 3.91Å; L71-F88 HydrophobicContact CD2-CE2 3.94Å; L71-F88 HydrophobicContact CD2-CG 4.25Å; L71-F88 HydrophobicContact CD2-CZ 3.83Å; L71-F88 HydrophobicContact CG-CD1 3.94Å; L71-F88 HydrophobicContact CG-CE1 4.04Å; L71-F88 HydrophobicContact CG-CG 4.3Å; L71-F88 HydrophobicContact CG-CZ 4.47Å; L71-L125 HydrophobicContact CD1-CD2 4.04Å; L71-L125 HydrophobicContact CD2-CD2 4.41Å; L71-V128 HydrophobicContact CD2-CG1 4.48Å
72R98.7Very high97.5Very high81 Ų8154.5 Ų54.531%0.30628%0.281SS..EExtended strand (participates in β ladder)trans-99.7135.7161-59.6-49.9-176.6135.49.6109.3E42 N53 V86 R87 V89E42-R72 VanDerWaalsContact CG-NH1 3.31Å; E42-R72 IonicContact OE1-CZ 2.7Å; E42-R72 IonicContact OE1-NH1 3.63Å; E42-R72 PolarHBondContact OE1-NH1 3.46Å; E42-R72 IonicContact OE1-NH2 2.94Å; E42-R72 IonicContact OE2-NH1 3.67Å; N53-R72 VanDerWaalsContact OD1-CD 3.25Å; N53-R72 WeakPolarHBondContact OD1-CD 3.15Å; N53-R72 VanDerWaalsContact OD1-CZ 3.31Å; N53-R72 PolarHBondContact OD1-NE 3.39Å; N53-R72 PolarHBondContact OD1-NH1 2.97Å; R72-V86 WeakPolarHBondContact O-CA 3.47Å; R72-R87 HydrophobicContact CB-CG 3.95Å; R72-R87 PolarHBondContact N-O 3.15Å; R72-R87 PolarHBondContact O-N 2.83Å; R72-V89 HydrophobicContact CG-CG2 3.59Å
73I98.8Very high97.6Very high3 Ų355.2 Ų55.22%0.01529%0.286CS..EExtended strand (participates in β ladder)trans-128.1128.2-179.5-55.3171000107.3W52 P84 T85 V86 I121 L125W52-I73 HydrophobicContact CB-CB 4.05Å; W52-I73 PolarHBondContact N-O 2.9Å; W52-I73 PolarHBondContact O-N 3Å; I73-P84 HydrophobicContact CG2-CB 3.69Å; I73-P84 HydrophobicContact CG2-CG 4.05Å; I73-T85 CarbonylContact C-O 3.58Å; I73-T85 VanDerWaalsContact CA-O 3.32Å; I73-T85 WeakPolarHBondContact CA-O 3.44Å; I73-V86 HydrophobicContact CG1-CG1 4.32Å; I73-V86 HydrophobicContact CG1-CG2 4.47Å; I73-V86 HydrophobicContact CG2-CG2 4.46Å; I73-I121 HydrophobicContact CD1-CG2 3.76Å; I73-I121 HydrophobicContact CG2-CG1 4.25Å; I73-L125 HydrophobicContact CD1-CD1 4.41Å; I73-L125 HydrophobicContact CD1-CD2 4.02Å; I73-L125 HydrophobicContact CD1-CG 4.23Å
74E98.6Very high97.7Very high94 Ų9453.6 Ų53.644%0.43928%0.276SS..EExtended strand (participates in β ladder)trans-117.8113.3179-162.9-179.6115.200110.9T50 R51 G76 P84 T85T50-E74 HydrophobicContact CG2-CG 3.76Å; T50-E74 WeakPolarHBondContact O-CA 3.32Å; R51-E74 HydrophobicContact CG-CG 4.46Å; E74-G76 PolarHBondContact O-N 2.97Å; E74-P84 CarbonylContact O-C 3.57Å; E74-P84 WeakPolarHBondContact O-CA 3.25Å; E74-P84 VanDerWaalsContact O-CB 3.31Å; E74-P84 WeakPolarHBondContact O-CB 3.22Å; E74-T85 WeakPolarHBondContact CB-OG1 3.38Å; E74-T85 PolarHBondContact N-O 2.68Å; E74-T85 PolarHBondContact O-N 3.17Å
75C98.5Very high97.8Very high0 Ų058.1 Ų58.10%030%0.303CS..  trans-89.190.9174.2-67.40000108.7R17 L21 T50 Y79R17-C75 PolarHBondContact NH2-O 3.05Å; L21-C75 HydrophobicContact CD1-CB 4.44Å; L21-C75 HydrophobicContact CD2-CB 3.79Å; T50-C75 PolarHBondContact O-N 3.18Å; C75-Y79 HydrophobicContact CB-CD1 4.1Å; C75-Y79 HydrophobicContact CB-CD2 4.14Å; C75-Y79 HydrophobicContact CB-CG 3.83Å
76G97.5Very high97.9Very high19 Ų1955.1 Ų55.120%0.19629%0.29CS..  trans-60176.1-177.900000114.7R17 E74 K78 Y79R17-G76 PolarHBondContact NE-O 2.85Å; E74-G76 PolarHBondContact O-N 2.97Å; G76-K78 PolarHBondContact O-N 2.94Å; G76-K78 VanDerWaalsContact O-N 3.1Å; G76-Y79 WeakPolarHBondContact O-CB 3.21Å; G76-Y79 PolarHBondContact O-N 2.65Å
77P97Very high98.1Very high123 Ų12353.4 Ų53.480%0.79927%0.273SS*.THydrogen-bonded Turntrans-63.3-20.9-176.224.6-34.8000113.9
78K97.3Very high98.2Very high138 Ų13850.7 Ų50.760%0.626%0.263SS*.THydrogen-bonded Turntrans-93.33.1176.2-64.9-177.9177.2179.70113.5G76 D81 I82G76-K78 PolarHBondContact O-N 2.94Å; G76-K78 VanDerWaalsContact O-N 3.1Å; K78-D81 WeakPolarHBondContact O-CA 3.3Å; K78-D81 VanDerWaalsContact O-CB 3.25Å; K78-D81 WeakPolarHBondContact O-CB 3.25Å; K78-D81 PolarHBondContact O-N 3.48Å; K78-I82 HydrophobicContact CB-CB 4.29Å; K78-I82 HydrophobicContact CB-CD1 3.91Å; K78-I82 HydrophobicContact CB-CG1 4.08Å; K78-I82 HydrophobicContact CD-CD1 3.55Å; K78-I82 HydrophobicContact CG-CD1 4.39Å; K78-I82 PolarHBondContact O-N 2.86Å; K78-I82 VanDerWaalsContact O-N 3.13Å
79Y98.1Very high98.2Very high5 Ų547.7 Ų47.72%0.0225%0.249CC..THydrogen-bonded Turntrans-66.6140.7172.8-172.9-91.1000110.1R17 L21 E24 C75 G76 I82 P84 W115 C120R17-Y79 VanDerWaalsContact CB-O 3.29Å; R17-Y79 WeakPolarHBondContact CB-O 3.35Å; R17-Y79 VanDerWaalsContact CD-O 3.23Å; R17-Y79 WeakPolarHBondContact CD-O 3.4Å; R17-Y79 WeakPolarHBondContact CG-O 3.37Å; L21-Y79 HydrophobicContact CD1-CD1 4.39Å; L21-Y79 HydrophobicContact CD2-CD1 3.64Å; L21-Y79 HydrophobicContact CD2-CE1 3.51Å; L21-Y79 HydrophobicContact CG-CD1 4.02Å; L21-Y79 HydrophobicContact CG-CE1 4.14Å; E24-Y79 WeakPolarHBondContact OE1-CE1 3.16Å; E24-Y79 VanDerWaalsContact OE1-CZ 3.26Å; E24-Y79 PolarHBondContact OE1-OH 2.62Å; E24-Y79 PolarHBondContact OE2-OH 3.17Å; E24-Y79 VanDerWaalsContact OE2-OH 3.1Å; C75-Y79 HydrophobicContact CB-CD1 4.1Å; C75-Y79 HydrophobicContact CB-CD2 4.14Å; C75-Y79 HydrophobicContact CB-CG 3.83Å; G76-Y79 WeakPolarHBondContact O-CB 3.21Å; G76-Y79 PolarHBondContact O-N 2.65Å; Y79-I82 WeakPolarHBondContact CD2-O 3.48Å; Y79-P84 HydrophobicContact CD2-CB 4.48Å; Y79-P84 HydrophobicContact CE2-CB 4.4Å; Y79-P84 HydrophobicContact CE2-CG 4.32Å; Y79-W115 HydrophobicContact CD2-CZ2 4.17Å; Y79-W115 AromaticContact CE2-CH2 3.68Å; Y79-W115 HydrophobicContact CE2-CH2 3.68Å; Y79-W115 AromaticContact CE2-CZ2 3.42Å; Y79-W115 HydrophobicContact CE2-CZ2 3.42Å; Y79-W115 VanDerWaalsContact CE2-CZ2 3.42Å; Y79-C120 WeakPolarHBondContact OH-CA 3.46Å
80P97Very high98.2Very high2 Ų248.2 Ų48.21%0.01325%0.253CS..THydrogen-bonded Turncis-92.518.10.739-38.2000114Y20 I82 W115 R117Y20-P80 HydrophobicContact CD1-CB 4.43Å; Y20-P80 HydrophobicContact CD1-CG 3.88Å; Y20-P80 HydrophobicContact CD2-CG 3.87Å; Y20-P80 HydrophobicContact CE1-CG 4.01Å; Y20-P80 HydrophobicContact CE2-CG 4.03Å; Y20-P80 HydrophobicContact CG-CG 3.81Å; P80-I82 VanDerWaalsContact C-N 3.28Å; P80-W115 HydrophobicContact CB-CZ2 4.48Å; P80-W115 PolarHBondContact O-NE1 3.16Å; P80-R117 HydrophobicContact CG-CG 4.3Å
81D97Very high98.2Very high103 Ų10349 Ų4955%0.55125%0.253SS*.THydrogen-bonded Turntrans-70.8-27.9175.2-60.6-51000112.1K78 R117K78-D81 WeakPolarHBondContact O-CA 3.3Å; K78-D81 VanDerWaalsContact O-CB 3.25Å; K78-D81 WeakPolarHBondContact O-CB 3.25Å; K78-D81 PolarHBondContact O-N 3.48Å; D81-R117 WeakPolarHBondContact OD1-CD 3.46Å; D81-R117 IonicContact OD1-CZ 3.88Å; D81-R117 IonicContact OD1-NE 2.83Å; D81-R117 IonicContact OD1-NH1 3.15Å; D81-R117 PolarHBondContact OD1-NH1 3.03Å; D81-R117 IonicContact OD2-NH1 3.2Å; D81-R117 PolarHBondContact OD2-NH1 3.21Å
82I97.9Very high98.2Very high86 Ų8649.1 Ų49.144%0.44125%0.254SS..SBendtrans-121143.7173.8-62.1-176.7000108.6K78 Y79 P80K78-I82 HydrophobicContact CB-CB 4.29Å; K78-I82 HydrophobicContact CB-CD1 3.91Å; K78-I82 HydrophobicContact CB-CG1 4.08Å; K78-I82 HydrophobicContact CD-CD1 3.55Å; K78-I82 HydrophobicContact CG-CD1 4.39Å; K78-I82 PolarHBondContact O-N 2.86Å; K78-I82 VanDerWaalsContact O-N 3.13Å; Y79-I82 WeakPolarHBondContact CD2-O 3.48Å; P80-I82 VanDerWaalsContact C-N 3.28Å
83P98.4Very high98.1Very high38 Ų3850.3 Ų50.325%0.24726%0.258CS..PPolyproline II helixtrans-58.8159.2177.123.7-34.5000112.7L112 W115P83-L112 HydrophobicContact CB-CD2 3.83Å; P83-W115 VanDerWaalsContact CA-CD2 3.47Å; P83-W115 HydrophobicContact CB-CB 3.99Å; P83-W115 HydrophobicContact CB-CD2 3.53Å; P83-W115 HydrophobicContact CB-CE3 3.59Å; P83-W115 HydrophobicContact CB-CG 3.7Å; P83-W115 HydrophobicContact CB-CZ3 4.29Å; P83-W115 VanDerWaalsContact CD-CG 3.5Å; P83-W115 HydrophobicContact CG-CB 3.99Å; P83-W115 HydrophobicContact CG-CD2 4.4Å; P83-W115 HydrophobicContact CG-CG 4.04Å
84P98.6Very high98.1Very high7 Ų750.5 Ų50.55%0.04526%0.259CS..PPolyproline II helixtrans-72.1157.7170.833.8-31.9000110.2I73 E74 Y79 V86 V124I73-P84 HydrophobicContact CG2-CB 3.69Å; I73-P84 HydrophobicContact CG2-CG 4.05Å; E74-P84 CarbonylContact O-C 3.57Å; E74-P84 WeakPolarHBondContact O-CA 3.25Å; E74-P84 VanDerWaalsContact O-CB 3.31Å; E74-P84 WeakPolarHBondContact O-CB 3.22Å; Y79-P84 HydrophobicContact CD2-CB 4.48Å; Y79-P84 HydrophobicContact CE2-CB 4.4Å; Y79-P84 HydrophobicContact CE2-CG 4.32Å; P84-V86 HydrophobicContact CG-CG2 4.49Å; P84-V124 HydrophobicContact CG-CG2 4.25Å
85T98.7Very high98Very high94 Ų9450 Ų5058%0.57726%0.256SS*.EExtended strand (participates in β ladder)trans-83.9146.1163.965.20000109.3I73 E74I73-T85 CarbonylContact C-O 3.58Å; I73-T85 VanDerWaalsContact CA-O 3.32Å; I73-T85 WeakPolarHBondContact CA-O 3.44Å; E74-T85 WeakPolarHBondContact CB-OG1 3.38Å; E74-T85 PolarHBondContact N-O 2.68Å; E74-T85 PolarHBondContact O-N 3.17Å
86V98.8Very high97.9Very high9 Ų950.6 Ų50.66%0.05526%0.263CS..EExtended strand (participates in β ladder)trans-134.9133.7-175.8-173.90000109L71 R72 I73 P84 V104 V124L71-V86 HydrophobicContact CD2-CG1 3.71Å; R72-V86 WeakPolarHBondContact O-CA 3.47Å; I73-V86 HydrophobicContact CG1-CG1 4.32Å; I73-V86 HydrophobicContact CG1-CG2 4.47Å; I73-V86 HydrophobicContact CG2-CG2 4.46Å; P84-V86 HydrophobicContact CG-CG2 4.49Å; V86-V104 HydrophobicContact CB-CB 4.07Å; V86-V104 HydrophobicContact CB-CG2 4.02Å; V86-V104 HydrophobicContact CG1-CB 4.37Å; V86-V104 HydrophobicContact CG1-CG2 3.77Å; V86-V104 WeakPolarHBondContact O-CB 3.39Å; V86-V104 PolarHBondContact O-N 3.11Å; V86-V124 HydrophobicContact CG2-CG1 3.71Å
87R98.7Very high98Very high101 Ų10150.4 Ų50.438%0.38126%0.258SS..EExtended strand (participates in β ladder)trans-140.1148168.567.4176.8-170.185.5-5.3110.8L71 R72 G102 E103L71-R87 CarbonylContact C-O 3.49Å; L71-R87 WeakPolarHBondContact CA-O 3.46Å; L71-R87 WeakPolarHBondContact CB-O 3.27Å; R72-R87 HydrophobicContact CB-CG 3.95Å; R72-R87 PolarHBondContact N-O 3.15Å; R72-R87 PolarHBondContact O-N 2.83Å; R87-G102 CarbonylContact C-O 3.59Å; R87-G102 VanDerWaalsContact CA-O 3.23Å; R87-G102 WeakPolarHBondContact CA-O 3.18Å; R87-E103 HydrophobicContact CB-CG 4.34Å
88F98.7Very high98Very high0 Ų047.8 Ų47.80%024%0.237CC..EExtended strand (participates in β ladder)trans-73.4144.1167.5-76.6-94.6000110.7Y69 L71 T90 I92 M94 V97 G102 V104 V128 M132 F149Y69-F88 HydrophobicContact CD1-CD1 4.32Å; Y69-F88 HydrophobicContact CD1-CE1 4.28Å; Y69-F88 HydrophobicContact CG-CE1 4.28Å; L71-F88 HydrophobicContact CD1-CE1 4.29Å; L71-F88 HydrophobicContact CD2-CD1 4.12Å; L71-F88 HydrophobicContact CD2-CD2 4.16Å; L71-F88 HydrophobicContact CD2-CE1 3.91Å; L71-F88 HydrophobicContact CD2-CE2 3.94Å; L71-F88 HydrophobicContact CD2-CG 4.25Å; L71-F88 HydrophobicContact CD2-CZ 3.83Å; L71-F88 HydrophobicContact CG-CD1 3.94Å; L71-F88 HydrophobicContact CG-CE1 4.04Å; L71-F88 HydrophobicContact CG-CG 4.3Å; L71-F88 HydrophobicContact CG-CZ 4.47Å; F88-T90 WeakPolarHBondContact CB-O 3.39Å; F88-I92 HydrophobicContact CB-CG2 4.1Å; F88-I92 HydrophobicContact CD1-CB 4.37Å; F88-I92 HydrophobicContact CD1-CD1 4.46Å; F88-I92 HydrophobicContact CD1-CG2 3.78Å; F88-I92 HydrophobicContact CD2-CG2 3.83Å; F88-I92 HydrophobicContact CE1-CD1 3.82Å; F88-I92 HydrophobicContact CE1-CG2 4.1Å; F88-I92 HydrophobicContact CE2-CG2 4.16Å; F88-I92 HydrophobicContact CG-CG2 3.63Å; F88-I92 HydrophobicContact CZ-CD1 3.89Å; F88-I92 HydrophobicContact CZ-CG2 4.27Å; F88-M94 HydrophobicContact CE2-CE 4.08Å; F88-M94 HydrophobicContact CZ-CE 4.07Å; F88-V97 HydrophobicContact CD2-CG1 3.84Å; F88-V97 HydrophobicContact CD2-CG2 3.92Å; F88-V97 HydrophobicContact CE2-CG1 4.41Å; F88-V97 HydrophobicContact CE2-CG2 3.64Å; F88-G102 PolarHBondContact N-O 3.29Å; F88-V104 HydrophobicContact CD2-CG2 3.93Å; F88-V104 HydrophobicContact CE2-CG2 3.87Å; F88-V128 HydrophobicContact CE2-CG1 4.05Å; F88-V128 HydrophobicContact CZ-CG1 3.56Å; F88-M132 HydrophobicContact CE1-CE 3.91Å; F88-M132 HydrophobicContact CZ-CE 3.94Å; F88-F149 HydrophobicContact CB-CD2 4.09Å; F88-F149 HydrophobicContact CB-CE2 3.56Å; F88-F149 WeakPolarHBondContact O-CD2 3.39Å
89V98.7Very high98Very high31 Ų3146 Ų4619%0.18823%0.231CC..SBendtrans-96-48.2164.9179.50000108.5D70 R72 T148 F149D70-V89 HydrophobicContact CB-CB 4Å; D70-V89 PolarHBondContact O-N 2.91Å; R72-V89 HydrophobicContact CG-CG2 3.59Å; V89-T148 HydrophobicContact CG1-CG2 4.32Å; V89-T148 CarbonylContact O-C 3.57Å; V89-T148 WeakPolarHBondContact O-CA 2.99Å; V89-T148 WeakPolarHBondContact O-CB 3.5Å; V89-F149 PolarHBondContact O-N 3.4Å
90T98.4Very high97.9Very high13 Ų1352.3 Ų52.38%0.0827%0.265CS..BIsolated β-bridgetrans-70.9127.5173-500000109.7Y69 D70 F88 I92 S147 F149Y69-T90 HydrophobicContact CD1-CG2 3.87Å; Y69-T90 HydrophobicContact CE1-CG2 4.23Å; D70-T90 PolarHBondContact N-OG1 2.84Å; D70-T90 PolarHBondContact O-N 2.87Å; F88-T90 WeakPolarHBondContact CB-O 3.39Å; T90-I92 PolarHBondContact O-N 2.7Å; T90-S147 CarbonylContact C-O 3.54Å; T90-F149 VanDerWaalsContact O-CE2 3.32Å; T90-F149 WeakPolarHBondContact O-CE2 3.5Å
91K98.3Very high98Very high80 Ų8054.9 Ų54.935%0.34828%0.281SS..  trans-58.1131.4175.6-87.1-179.6175.61730110.8P143 S147 T148 F149K91-P143 HydrophobicContact CB-CB 3.99Å; K91-P143 HydrophobicContact CB-CG 4.01Å; K91-S147 WeakPolarHBondContact CB-OG 3.17Å; K91-S147 PolarHBondContact N-O 2.96Å; K91-T148 WeakPolarHBondContact CD-O 3.08Å; K91-T148 WeakPolarHBondContact CE-O 3.23Å; K91-F149 VanDerWaalsContact CA-CE2 3.45Å; K91-F149 HydrophobicContact CB-CE2 4.41Å; K91-F149 HydrophobicContact CG-CD1 3.97Å; K91-F149 HydrophobicContact CG-CD2 4.05Å; K91-F149 HydrophobicContact CG-CE1 4.06Å; K91-F149 HydrophobicContact CG-CE2 4.15Å; K91-F149 HydrophobicContact CG-CG 3.97Å; K91-F149 HydrophobicContact CG-CZ 4.15Å
92I98.2Very high98Very high5 Ų550 Ų503%0.02625%0.254CS..  trans-139.4142-179.1-171.1175000108.6F64 Y69 F88 T90 M94 V97 M132 F149F64-I92 HydrophobicContact CD1-CD1 4.01Å; F64-I92 HydrophobicContact CD1-CG1 4.13Å; F64-I92 HydrophobicContact CE1-CD1 3.71Å; F64-I92 HydrophobicContact CE1-CG1 3.66Å; Y69-I92 HydrophobicContact CD1-CB 4.02Å; Y69-I92 HydrophobicContact CD1-CD1 4.08Å; Y69-I92 HydrophobicContact CD1-CG1 4.23Å; Y69-I92 HydrophobicContact CE1-CB 3.8Å; Y69-I92 HydrophobicContact CE1-CD1 3.98Å; Y69-I92 HydrophobicContact CE1-CG1 3.78Å; F88-I92 HydrophobicContact CB-CG2 4.1Å; F88-I92 HydrophobicContact CD1-CB 4.37Å; F88-I92 HydrophobicContact CD1-CD1 4.46Å; F88-I92 HydrophobicContact CD1-CG2 3.78Å; F88-I92 HydrophobicContact CD2-CG2 3.83Å; F88-I92 HydrophobicContact CE1-CD1 3.82Å; F88-I92 HydrophobicContact CE1-CG2 4.1Å; F88-I92 HydrophobicContact CE2-CG2 4.16Å; F88-I92 HydrophobicContact CG-CG2 3.63Å; F88-I92 HydrophobicContact CZ-CD1 3.89Å; F88-I92 HydrophobicContact CZ-CG2 4.27Å; T90-I92 PolarHBondContact O-N 2.7Å; I92-M94 HydrophobicContact CD1-CB 3.92Å; I92-M94 HydrophobicContact CD1-CE 4.26Å; I92-M94 HydrophobicContact CD1-SD 4.1Å; I92-M94 HydrophobicContact CG1-CB 3.98Å; I92-V97 HydrophobicContact CG2-CB 4.38Å; I92-V97 HydrophobicContact CG2-CG1 3.9Å; I92-V97 HydrophobicContact CG2-CG2 4.41Å; I92-M132 HydrophobicContact CD1-CE 3.73Å; I92-F149 HydrophobicContact CG2-CE2 4.35Å; I92-F149 HydrophobicContact CG2-CZ 4.36Å
93R97.4Very high98.1Very high105 Ų10551.1 Ų51.140%0.39626%0.258SS..  trans-106.3100.8168.1-164.5168-157.9152.510.6109.2E99 F140 Q142R93-E99 IonicContact CZ-OE1 3.95Å; R93-E99 IonicContact CZ-OE2 2.86Å; R93-E99 IonicContact NE-OE1 2.84Å; R93-E99 PolarHBondContact NE-OE1 2.94Å; R93-E99 IonicContact NH2-OE1 3.45Å; R93-E99 PolarHBondContact NH2-OE1 2.55Å; R93-E99 IonicContact NH2-OE2 3.97Å; R93-E99 PolarHBondContact NH2-OE2 3.37Å; R93-E99 VanDerWaalsContact NH2-OE2 3.15Å; R93-F140 HydrophobicContact CB-CB 4.13Å; R93-F140 HydrophobicContact CG-CB 3.93Å; R93-F140 HydrophobicContact CG-CD1 4.12Å; R93-F140 HydrophobicContact CG-CG 3.96Å; R93-Q142 PolarHBondContact O-NE2 2.83Å
94M97.5Very high98.1Very high7 Ų749.8 Ų49.83%0.03425%0.249CC..  trans-149.4140.5-174.7-170.1176.966.300110.3F64 F88 I92 G96 V97 F109 V128 K131 M132 N137F64-M94 HydrophobicContact CZ-CB 4.41Å; F64-M94 HydrophobicContact CZ-CG 4.37Å; F88-M94 HydrophobicContact CE2-CE 4.08Å; F88-M94 HydrophobicContact CZ-CE 4.07Å; I92-M94 HydrophobicContact CD1-CB 3.92Å; I92-M94 HydrophobicContact CD1-CE 4.26Å; I92-M94 HydrophobicContact CD1-SD 4.1Å; I92-M94 HydrophobicContact CG1-CB 3.98Å; M94-G96 PolarHBondContact O-N 2.92Å; M94-V97 HydrophobicContact CB-CG2 4.24Å; M94-V97 HydrophobicContact CE-CG2 3.47Å; M94-V97 VanDerWaalsContact CE-CG2 3.47Å; M94-V97 PolarHBondContact O-N 3.47Å; M94-V97 VanDerWaalsContact O-N 3.15Å; M94-F109 HydrophobicContact CE-CE1 4.2Å; M94-F109 HydrophobicContact CE-CZ 3.92Å; M94-V128 HydrophobicContact CE-CG1 4.25Å; M94-K131 HydrophobicContact SD-CB 4.4Å; M94-K131 HydrophobicContact SD-CG 4.43Å; M94-M132 HydrophobicContact SD-CB 4.46Å; M94-M132 HydrophobicContact SD-CG 3.65Å; M94-N137 HydrophobicContact CG-CB 4.3Å; M94-N137 VanDerWaalsContact CG-CG 3.43Å; M94-N137 WeakPolarHBondContact CG-ND2 3.29Å; M94-N137 WeakPolarHBondContact CG-OD1 3.35Å
95H96.8Very high98.1Very high83 Ų8351.5 Ų51.538%0.38426%0.258SS..THydrogen-bonded Turntrans-61.4134.4174.2-171.4-125.8000111.1M108 E136 N137H95-M108 WeakPolarHBondContact CE1-CE 3.46Å; H95-M108 WeakPolarHBondContact ND1-CE 3.18Å; H95-E136 HydrophobicContact CB-CG 4.33Å; H95-E136 IonicContact CG-OE1 3.38Å; H95-E136 IonicContact ND1-OE1 3.71Å; H95-E136 PolarHBondContact ND1-OE1 3.13Å; H95-E136 IonicContact ND1-OE2 2.93Å; H95-N137 WeakPolarHBondContact CB-OD1 3.5Å; H95-N137 PolarHBondContact N-OD1 2.86Å
96G97.4Very high98.1Very high13 Ų1350.2 Ų50.213%0.13425%0.251CS..THydrogen-bonded Turntrans84.96.5-173.200000115M94 D105M94-G96 PolarHBondContact O-N 2.92Å; G96-D105 PolarHBondContact O-N 2.76Å
97V98.4Very high98Very high15 Ų1559.1 Ų59.19%0.09128%0.284CS..BIsolated β-bridgetrans-119.3132.5171.6-174.30000109.8F88 I92 M94 E99 G102 E103 V104F88-V97 HydrophobicContact CD2-CG1 3.84Å; F88-V97 HydrophobicContact CD2-CG2 3.92Å; F88-V97 HydrophobicContact CE2-CG1 4.41Å; F88-V97 HydrophobicContact CE2-CG2 3.64Å; I92-V97 HydrophobicContact CG2-CB 4.38Å; I92-V97 HydrophobicContact CG2-CG1 3.9Å; I92-V97 HydrophobicContact CG2-CG2 4.41Å; M94-V97 HydrophobicContact CB-CG2 4.24Å; M94-V97 HydrophobicContact CE-CG2 3.47Å; M94-V97 VanDerWaalsContact CE-CG2 3.47Å; M94-V97 PolarHBondContact O-N 3.47Å; M94-V97 VanDerWaalsContact O-N 3.15Å; V97-E99 PolarHBondContact O-N 3.23Å; V97-G102 WeakPolarHBondContact CG1-O 3.32Å; V97-E103 WeakPolarHBondContact CA-O 3.49Å; V97-V104 HydrophobicContact CG2-CG2 4.45Å
98N98.1Very high97.9Very high68 Ų6857.2 Ų57.236%0.36428%0.28SS..  trans-68.1122.1175.2-175.2-53.4000110.6N100 T101 G102 E103N98-N100 PolarHBondContact O-N 3.43Å; N98-N100 VanDerWaalsContact O-N 3.16Å; N98-N100 WeakPolarHBondContact OD1-CA 3.11Å; N98-N100 WeakPolarHBondContact OD1-CB 3.42Å; N98-N100 PolarHBondContact OD1-N 3.09Å; N98-T101 VanDerWaalsContact CB-OG1 3.25Å; N98-T101 WeakPolarHBondContact CB-OG1 3.34Å; N98-T101 PolarHBondContact OD1-N 3.1Å; N98-T101 PolarHBondContact OD1-OG1 2.77Å; N98-G102 WeakPolarHBondContact O-CA 3.23Å; N98-G102 PolarHBondContact O-N 3.17Å; N98-E103 HydrophobicContact CB-CB 4.36Å; N98-E103 PolarHBondContact N-O 2.85Å
99E96.4Very high97.9Very high102 Ų10257.3 Ų57.348%0.47728%0.28SS..THydrogen-bonded Turntrans-66.3-15.4-176.2-64.1-169.1162.600114.3R93 V97 F149R93-E99 IonicContact CZ-OE1 3.95Å; R93-E99 IonicContact CZ-OE2 2.86Å; R93-E99 IonicContact NE-OE1 2.84Å; R93-E99 PolarHBondContact NE-OE1 2.94Å; R93-E99 IonicContact NH2-OE1 3.45Å; R93-E99 PolarHBondContact NH2-OE1 2.55Å; R93-E99 IonicContact NH2-OE2 3.97Å; R93-E99 PolarHBondContact NH2-OE2 3.37Å; R93-E99 VanDerWaalsContact NH2-OE2 3.15Å; V97-E99 PolarHBondContact O-N 3.23Å; E99-F149 WeakPolarHBondContact O-CE1 3.25Å
100N97.3Very high97.9Very high137 Ų13758.3 Ų58.373%0.73329%0.291SS*.THydrogen-bonded Turntrans-104.3-35.4-179.7-60.9-49.1000113.2N98N98-N100 PolarHBondContact O-N 3.43Å; N98-N100 VanDerWaalsContact O-N 3.16Å; N98-N100 WeakPolarHBondContact OD1-CA 3.11Å; N98-N100 WeakPolarHBondContact OD1-CB 3.42Å; N98-N100 PolarHBondContact OD1-N 3.09Å
101T98Very high97.8Very high56 Ų5658.2 Ų58.234%0.34429%0.291SS..THydrogen-bonded Turntrans-107.9-16.8-174.164.50000113.9N98 E103N98-T101 VanDerWaalsContact CB-OG1 3.25Å; N98-T101 WeakPolarHBondContact CB-OG1 3.34Å; N98-T101 PolarHBondContact OD1-N 3.1Å; N98-T101 PolarHBondContact OD1-OG1 2.77Å; T101-E103 PolarHBondContact O-N 3.18Å; T101-E103 WeakPolarHBondContact OG1-CB 3.41Å; T101-E103 WeakPolarHBondContact OG1-CG 3.35Å; T101-E103 PolarHBondContact OG1-N 2.89Å; T101-E103 PolarHBondContact OG1-OE2 2.97Å
102G98.3Very high97.8Very high0 Ų054.9 Ų54.90%028%0.277CS..  trans73.12.1-172.700000114R87 F88 V97 N98 V104 F149R87-G102 CarbonylContact C-O 3.59Å; R87-G102 VanDerWaalsContact CA-O 3.23Å; R87-G102 WeakPolarHBondContact CA-O 3.18Å; F88-G102 PolarHBondContact N-O 3.29Å; V97-G102 WeakPolarHBondContact CG1-O 3.32Å; N98-G102 WeakPolarHBondContact O-CA 3.23Å; N98-G102 PolarHBondContact O-N 3.17Å; G102-V104 PolarHBondContact O-N 3.37Å; G102-F149 VanDerWaalsContact CA-CE2 3.42Å; G102-F149 VanDerWaalsContact N-CE1 3.3Å
103E98.6Very high97.8Very high109 Ų10957.5 Ų57.551%0.50930%0.295SS..BIsolated β-bridgetrans-63.4134.1179.3-70.8172.314400111.4R87 V97 N98 T101R87-E103 HydrophobicContact CB-CG 4.34Å; V97-E103 WeakPolarHBondContact CA-O 3.49Å; N98-E103 HydrophobicContact CB-CB 4.36Å; N98-E103 PolarHBondContact N-O 2.85Å; T101-E103 PolarHBondContact O-N 3.18Å; T101-E103 WeakPolarHBondContact OG1-CB 3.41Å; T101-E103 WeakPolarHBondContact OG1-CG 3.35Å; T101-E103 PolarHBondContact OG1-N 2.89Å; T101-E103 PolarHBondContact OG1-OE2 2.97Å
104V98.8Very high97.9Very high10 Ų1057.4 Ų57.46%0.06130%0.303CS..BIsolated β-bridgetrans-86.2123.1176.41780000108.6V86 F88 V97 G102 P106 F109 L112V86-V104 HydrophobicContact CB-CB 4.07Å; V86-V104 HydrophobicContact CB-CG2 4.02Å; V86-V104 HydrophobicContact CG1-CB 4.37Å; V86-V104 HydrophobicContact CG1-CG2 3.77Å; V86-V104 WeakPolarHBondContact O-CB 3.39Å; V86-V104 PolarHBondContact O-N 3.11Å; F88-V104 HydrophobicContact CD2-CG2 3.93Å; F88-V104 HydrophobicContact CE2-CG2 3.87Å; V97-V104 HydrophobicContact CG2-CG2 4.45Å; G102-V104 PolarHBondContact O-N 3.37Å; V104-P106 WeakPolarHBondContact O-CD 3.5Å; V104-F109 HydrophobicContact CG1-CD2 3.37Å; V104-F109 HydrophobicContact CG1-CE2 3.25Å; V104-F109 HydrophobicContact CG1-CG 4.14Å; V104-F109 HydrophobicContact CG1-CZ 3.87Å; V104-L112 HydrophobicContact CG1-CD1 3.95Å
105D98.3Very high97.9Very high43 Ų4358.6 Ų58.623%0.2331%0.307CS..  trans-72.2112.5175.5-175.6-17000110G96 R107 M108 F109G96-D105 PolarHBondContact O-N 2.76Å; D105-R107 PolarHBondContact O-N 2.85Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 WeakPolarHBondContact OD1-CG 3.32Å; D105-R107 IonicContact OD1-CZ 3.25Å; D105-R107 PolarHBondContact OD1-N 2.91Å; D105-R107 IonicContact OD1-NE 2.7Å; D105-R107 PolarHBondContact OD1-NE 2.84Å; D105-R107 IonicContact OD1-NH2 3.66Å; D105-R107 IonicContact OD2-CZ 2.68Å; D105-R107 IonicContact OD2-NE 3.92Å; D105-R107 PolarHBondContact OD2-NE 3.18Å; D105-R107 IonicContact OD2-NH2 3.46Å; D105-R107 PolarHBondContact OD2-NH2 2.99Å; D105-M108 HydrophobicContact CB-CB 4.4Å; D105-M108 HydrophobicContact CB-CG 3.88Å; D105-M108 WeakPolarHBondContact O-CB 3.46Å; D105-M108 PolarHBondContact O-N 2.94Å; D105-F109 WeakPolarHBondContact O-CD2 3.23Å
106P97.9Very high97.9Very high67 Ų6758.4 Ų58.444%0.43531%0.312SS..G310 helixtrans-57-25.4-176.5-26.537.2000114V104 M108 L112 S113V104-P106 WeakPolarHBondContact O-CD 3.5Å; P106-M108 PolarHBondContact O-N 2.85Å; P106-L112 HydrophobicContact CB-CB 3.94Å; P106-L112 HydrophobicContact CB-CD1 4.47Å; P106-L112 WeakPolarHBondContact O-CB 3.25Å; P106-S113 WeakPolarHBondContact O-CB 3.39Å; P106-S113 PolarHBondContact O-N 2.91Å
107R97.8Very high97.7Very high197 Ų19761 Ų6174%0.74332%0.317SS*.G310 helixtrans-73-19.3-178.3-58.2171.3-65.1178.24.3112.6D105D105-R107 PolarHBondContact O-N 2.85Å; D105-R107 WeakPolarHBondContact OD1-CB 3.41Å; D105-R107 WeakPolarHBondContact OD1-CG 3.32Å; D105-R107 IonicContact OD1-CZ 3.25Å; D105-R107 PolarHBondContact OD1-N 2.91Å; D105-R107 IonicContact OD1-NE 2.7Å; D105-R107 PolarHBondContact OD1-NE 2.84Å; D105-R107 IonicContact OD1-NH2 3.66Å; D105-R107 IonicContact OD2-CZ 2.68Å; D105-R107 IonicContact OD2-NE 3.92Å; D105-R107 PolarHBondContact OD2-NE 3.18Å; D105-R107 IonicContact OD2-NH2 3.46Å; D105-R107 PolarHBondContact OD2-NH2 2.99Å
108M97.4Very high97.5Very high60 Ų6063 Ų6330%0.29634%0.342SS..G310 helixtrans-92.4-7.8-174-62.8-55.4-50.500113.6H95 D105 P106H95-M108 WeakPolarHBondContact CE1-CE 3.46Å; H95-M108 WeakPolarHBondContact ND1-CE 3.18Å; D105-M108 HydrophobicContact CB-CB 4.4Å; D105-M108 HydrophobicContact CB-CG 3.88Å; D105-M108 WeakPolarHBondContact O-CB 3.46Å; D105-M108 PolarHBondContact O-N 2.94Å; P106-M108 PolarHBondContact O-N 2.85Å
109F98.2Very high97.5Very high3 Ų363.6 Ų63.61%0.01334%0.339CS..SBendtrans-126.5121.4-176.7-60.3-95.6000109.3M94 V104 D105 T111 L112 S113 V128 K131M94-F109 HydrophobicContact CE-CE1 4.2Å; M94-F109 HydrophobicContact CE-CZ 3.92Å; V104-F109 HydrophobicContact CG1-CD2 3.37Å; V104-F109 HydrophobicContact CG1-CE2 3.25Å; V104-F109 HydrophobicContact CG1-CG 4.14Å; V104-F109 HydrophobicContact CG1-CZ 3.87Å; D105-F109 WeakPolarHBondContact O-CD2 3.23Å; F109-T111 PolarHBondContact O-N 2.89Å; F109-L112 HydrophobicContact CB-CB 4.46Å; F109-L112 HydrophobicContact CB-CD1 4.23Å; F109-L112 HydrophobicContact CB-CG 4.38Å; F109-L112 PolarHBondContact O-N 3.29Å; F109-S113 PolarHBondContact O-N 2.85Å; F109-S113 PolarHBondContact O-OG 3.43Å; F109-V128 HydrophobicContact CD1-CG2 3.91Å; F109-V128 HydrophobicContact CE1-CB 4.28Å; F109-V128 HydrophobicContact CE1-CG1 4.49Å; F109-V128 HydrophobicContact CE1-CG2 3.92Å; F109-K131 HydrophobicContact CD1-CB 4.24Å; F109-K131 HydrophobicContact CD1-CG 4.45Å; F109-K131 HydrophobicContact CE1-CB 3.64Å; F109-K131 HydrophobicContact CE1-CG 3.73Å; F109-K131 HydrophobicContact CZ-CB 4.49Å; F109-K131 HydrophobicContact CZ-CG 4.17Å
110A97.6Very high97.6Very high51 Ų5159.4 Ų59.442%0.42132%0.321SS..Hα-helixtrans-60.3-33.4-170.900000112.8L112 S113 N114 D127A110-L112 VanDerWaalsContact C-N 3.33Å; A110-S113 WeakPolarHBondContact CA-OG 3.33Å; A110-S113 PolarHBondContact O-OG 3.05Å; A110-N114 WeakPolarHBondContact O-CB 3.44Å; A110-N114 PolarHBondContact O-N 2.97Å; A110-N114 PolarHBondContact O-ND2 3.48Å; A110-D127 PolarHBondContact N-OD2 2.93Å
111T98Very high97.6Very high11 Ų1152.9 Ų52.97%0.06729%0.286CS..Hα-helixtrans-65.8-38.3178.6-51.90000111.2F109 W115 Y119 H123 V124 D127F109-T111 PolarHBondContact O-N 2.89Å; T111-W115 HydrophobicContact CG2-CE3 4.34Å; T111-W115 HydrophobicContact CG2-CZ3 4.19Å; T111-W115 WeakPolarHBondContact O-CA 3.47Å; T111-Y119 HydrophobicContact CG2-CD1 3.88Å; T111-Y119 HydrophobicContact CG2-CD2 4.25Å; T111-Y119 HydrophobicContact CG2-CE1 4.45Å; T111-Y119 HydrophobicContact CG2-CG 3.76Å; T111-H123 HydrophobicContact CG2-CB 3.82Å; T111-V124 HydrophobicContact CG2-CG2 3.74Å; T111-D127 WeakPolarHBondContact CB-OD2 3.38Å; T111-D127 PolarHBondContact N-OD2 2.7Å; T111-D127 WeakPolarHBondContact OG1-CB 3.46Å; T111-D127 VanDerWaalsContact OG1-CG 3.29Å; T111-D127 PolarHBondContact OG1-OD2 3.35Å
112L98.4Very high97.6Very high11 Ų1154.5 Ų54.56%0.05829%0.286CS..Hα-helixtrans-82.1-38.8179.8-63.1176.1000111.7P83 V104 P106 F109 A110 V124P83-L112 HydrophobicContact CB-CD2 3.83Å; V104-L112 HydrophobicContact CG1-CD1 3.95Å; P106-L112 HydrophobicContact CB-CB 3.94Å; P106-L112 HydrophobicContact CB-CD1 4.47Å; P106-L112 WeakPolarHBondContact O-CB 3.25Å; F109-L112 HydrophobicContact CB-CB 4.46Å; F109-L112 HydrophobicContact CB-CD1 4.23Å; F109-L112 HydrophobicContact CB-CG 4.38Å; F109-L112 PolarHBondContact O-N 3.29Å; A110-L112 VanDerWaalsContact C-N 3.33Å; L112-V124 HydrophobicContact CD2-CG1 4.15Å; L112-V124 HydrophobicContact CD2-CG2 3.96Å
113S97.9Very high97.6Very high59 Ų5957.5 Ų57.541%0.41330%0.3SS..Hα-helixtrans-73.2-34.8-178.4700000113.3P106 F109 A110P106-S113 WeakPolarHBondContact O-CB 3.39Å; P106-S113 PolarHBondContact O-N 2.91Å; F109-S113 PolarHBondContact O-N 2.85Å; F109-S113 PolarHBondContact O-OG 3.43Å; A110-S113 WeakPolarHBondContact CA-OG 3.33Å; A110-S113 PolarHBondContact O-OG 3.05Å
114N97.9Very high97.6Very high103 Ų10352.4 Ų52.455%0.55128%0.276SS*.THydrogen-bonded Turntrans-110.637.7-179.2-53.9-61.9000111.1A110 T116 Y119A110-N114 WeakPolarHBondContact O-CB 3.44Å; A110-N114 PolarHBondContact O-N 2.97Å; A110-N114 PolarHBondContact O-ND2 3.48Å; N114-T116 PolarHBondContact O-N 3.05Å; N114-Y119 WeakPolarHBondContact O-CE2 3.39Å
115W98.5Very high97.6Very high32 Ų3252 Ų5212%0.12127%0.273CS..  trans-57.6136.4-173.1-175.3-94.7000112.3Y79 P80 P83 T111 V124Y79-W115 HydrophobicContact CD2-CZ2 4.17Å; Y79-W115 AromaticContact CE2-CH2 3.68Å; Y79-W115 HydrophobicContact CE2-CH2 3.68Å; Y79-W115 AromaticContact CE2-CZ2 3.42Å; Y79-W115 HydrophobicContact CE2-CZ2 3.42Å; Y79-W115 VanDerWaalsContact CE2-CZ2 3.42Å; P80-W115 HydrophobicContact CB-CZ2 4.48Å; P80-W115 PolarHBondContact O-NE1 3.16Å; P83-W115 VanDerWaalsContact CA-CD2 3.47Å; P83-W115 HydrophobicContact CB-CB 3.99Å; P83-W115 HydrophobicContact CB-CD2 3.53Å; P83-W115 HydrophobicContact CB-CE3 3.59Å; P83-W115 HydrophobicContact CB-CG 3.7Å; P83-W115 HydrophobicContact CB-CZ3 4.29Å; P83-W115 VanDerWaalsContact CD-CG 3.5Å; P83-W115 HydrophobicContact CG-CB 3.99Å; P83-W115 HydrophobicContact CG-CD2 4.4Å; P83-W115 HydrophobicContact CG-CG 4.04Å; T111-W115 HydrophobicContact CG2-CE3 4.34Å; T111-W115 HydrophobicContact CG2-CZ3 4.19Å; T111-W115 WeakPolarHBondContact O-CA 3.47Å; W115-V124 HydrophobicContact CH2-CG2 4.48Å; W115-V124 HydrophobicContact CZ3-CG2 3.7Å
116T96.7Very high97.5Very high80 Ų8052.4 Ų52.449%0.49128%0.275SS..  trans-141.3162.7170.773.60000108.1N114 G118 Y119N114-T116 PolarHBondContact O-N 3.05Å; T116-G118 PolarHBondContact O-N 2.93Å; T116-G118 PolarHBondContact OG1-N 2.93Å; T116-Y119 PolarHBondContact O-N 3.37Å
117R94.2Very high97.5Very high66 Ų6650.3 Ų50.325%0.24926%0.261CS..THydrogen-bonded Turntrans-61-6.5176.7-63.6179.564.6106.7-2.6114.7C14 V15 Y20 P80 D81C14-R117 VanDerWaalsContact SG-CZ 3.54Å; C14-R117 PolarHBondContact SG-NH1 3.09Å; C14-R117 PolarHBondContact SG-NH2 2.58Å; C14-R117 VanDerWaalsContact SG-NH2 3.41Å; V15-R117 PolarHBondContact O-NH2 2.91Å; Y20-R117 VanDerWaalsContact CZ-NH2 3.3Å; Y20-R117 PolarHBondContact OH-NE 2.8Å; Y20-R117 PolarHBondContact OH-NH2 2.98Å; Y20-R117 VanDerWaalsContact OH-NH2 3.11Å; P80-R117 HydrophobicContact CG-CG 4.3Å; D81-R117 WeakPolarHBondContact OD1-CD 3.46Å; D81-R117 IonicContact OD1-CZ 3.88Å; D81-R117 IonicContact OD1-NE 2.83Å; D81-R117 IonicContact OD1-NH1 3.15Å; D81-R117 PolarHBondContact OD1-NH1 3.03Å; D81-R117 IonicContact OD2-NH1 3.2Å; D81-R117 PolarHBondContact OD2-NH1 3.21Å
118G94Very high97.6Very high58 Ų5841 Ų4160%0.59823%0.225SC*.THydrogen-bonded Turntrans-84-14.8172.100000114.1T116T116-G118 PolarHBondContact O-N 2.93Å; T116-G118 PolarHBondContact OG1-N 2.93Å
119Y97.9Very high97.6Very high81 Ų8140.2 Ų40.232%0.31822%0.219SC..  trans-88.4157.2172.9-67.1-55.6000111.4T111 N114 T116 H123T111-Y119 HydrophobicContact CG2-CD1 3.88Å; T111-Y119 HydrophobicContact CG2-CD2 4.25Å; T111-Y119 HydrophobicContact CG2-CE1 4.45Å; T111-Y119 HydrophobicContact CG2-CG 3.76Å; N114-Y119 WeakPolarHBondContact O-CE2 3.39Å; T116-Y119 PolarHBondContact O-N 3.37Å; Y119-H123 HydrophobicContact CD1-CB 3.82Å; Y119-H123 AromaticContact CD1-CG 3.82Å
120C97.5Very high97.5Very high14 Ų1447.3 Ų47.310%0.09525%0.25CS..  trans-150.6175.9-176.971.80000110.2E24 Y79 R122 H123 V124E24-C120 HydrophobicContact CG-CB 3.99Å; E24-C120 WeakPolarHBondContact OE2-CB 3.4Å; Y79-C120 WeakPolarHBondContact OH-CA 3.46Å; C120-R122 PolarHBondContact O-N 3.19Å; C120-H123 PolarHBondContact N-ND1 3.04Å; C120-H123 WeakPolarHBondContact O-CB 3.46Å; C120-H123 PolarHBondContact O-N 2.99Å; C120-H123 PolarHBondContact SG-ND1 3.38Å; C120-V124 PolarHBondContact O-N 3.39Å
121I98.3Very high97.4Very high0 Ų047 Ų470%024%0.239CC..Hα-helixtrans-51.2-42.1179.8-69.3166.8000111.6E24 W39 W52 I73 H123 V124 L125E24-I121 VanDerWaalsContact OE2-CB 3.29Å; E24-I121 WeakPolarHBondContact OE2-CB 3.35Å; E24-I121 WeakPolarHBondContact OE2-CD1 3.32Å; E24-I121 WeakPolarHBondContact OE2-CG1 3.4Å; E24-I121 PolarHBondContact OE2-N 3.05Å; W39-I121 HydrophobicContact CB-CG2 3.79Å; W39-I121 HydrophobicContact CD2-CG2 4.08Å; W39-I121 HydrophobicContact CG-CB 4.46Å; W39-I121 HydrophobicContact CG-CG2 3.55Å; W52-I121 HydrophobicContact CB-CD1 4.42Å; W52-I121 HydrophobicContact CD2-CD1 3.52Å; W52-I121 HydrophobicContact CE3-CD1 3.72Å; W52-I121 HydrophobicContact CG-CD1 3.85Å; W52-I121 HydrophobicContact CH2-CD1 4.37Å; W52-I121 HydrophobicContact CZ2-CD1 4.25Å; W52-I121 HydrophobicContact CZ3-CD1 4.15Å; I73-I121 HydrophobicContact CD1-CG2 3.76Å; I73-I121 HydrophobicContact CG2-CG1 4.25Å; I121-H123 VanDerWaalsContact C-N 3.33Å; I121-H123 PolarHBondContact O-N 2.92Å; I121-V124 WeakPolarHBondContact O-CB 3.36Å; I121-V124 PolarHBondContact O-N 3.38Å; I121-V124 VanDerWaalsContact O-N 3.17Å; I121-L125 HydrophobicContact CG2-CD1 3.99Å; I121-L125 HydrophobicContact CG2-CG 4.37Å; I121-L125 PolarHBondContact O-N 2.99Å
122R97.7Very high97.4Very high89 Ų8946.5 Ų46.534%0.33624%0.236SC..Hα-helixtrans-54.6-48.4176.5-175.8-176.3176.9-90.2-3.3111.8I37 W39 C120 V124 L125 L126I37-R122 HydrophobicContact CD1-CG 4.06Å; W39-R122 HydrophobicContact CH2-CB 3.57Å; W39-R122 HydrophobicContact CH2-CG 3.58Å; W39-R122 HydrophobicContact CZ2-CB 3.85Å; W39-R122 HydrophobicContact CZ2-CG 4.34Å; W39-R122 HydrophobicContact CZ3-CB 4.01Å; W39-R122 HydrophobicContact CZ3-CG 3.92Å; C120-R122 PolarHBondContact O-N 3.19Å; R122-V124 VanDerWaalsContact C-N 3.31Å; R122-V124 PolarHBondContact O-N 3.26Å; R122-L125 PolarHBondContact O-N 3.01Å; R122-L126 HydrophobicContact CG-CD1 4.17Å; R122-L126 VanDerWaalsContact O-CG 3.3Å; R122-L126 WeakPolarHBondContact O-CG 3.45Å; R122-L126 PolarHBondContact O-N 3.36Å
123H97.9Very high97.3Very high64 Ų6451 Ų5130%0.29626%0.255SS..Hα-helixtrans-63.5-39.6-179.2-64104.7000111.4T111 Y119 C120 I121 L126 D127T111-H123 HydrophobicContact CG2-CB 3.82Å; Y119-H123 HydrophobicContact CD1-CB 3.82Å; Y119-H123 AromaticContact CD1-CG 3.82Å; C120-H123 PolarHBondContact N-ND1 3.04Å; C120-H123 WeakPolarHBondContact O-CB 3.46Å; C120-H123 PolarHBondContact O-N 2.99Å; C120-H123 PolarHBondContact SG-ND1 3.38Å; I121-H123 VanDerWaalsContact C-N 3.33Å; I121-H123 PolarHBondContact O-N 2.92Å; H123-L126 PolarHBondContact O-N 3.19Å; H123-D127 WeakPolarHBondContact O-CB 3.46Å; H123-D127 PolarHBondContact O-N 3.48Å
124V98.6Very high97.2Very high2 Ų249.5 Ų49.51%0.01225%0.247CC..Hα-helixtrans-62-49.4177.3176.10000110.8P84 V86 T111 L112 W115 C120 I121 R122 L126 D127 V128P84-V124 HydrophobicContact CG-CG2 4.25Å; V86-V124 HydrophobicContact CG2-CG1 3.71Å; T111-V124 HydrophobicContact CG2-CG2 3.74Å; L112-V124 HydrophobicContact CD2-CG1 4.15Å; L112-V124 HydrophobicContact CD2-CG2 3.96Å; W115-V124 HydrophobicContact CH2-CG2 4.48Å; W115-V124 HydrophobicContact CZ3-CG2 3.7Å; C120-V124 PolarHBondContact O-N 3.39Å; I121-V124 WeakPolarHBondContact O-CB 3.36Å; I121-V124 PolarHBondContact O-N 3.38Å; I121-V124 VanDerWaalsContact O-N 3.17Å; R122-V124 VanDerWaalsContact C-N 3.31Å; R122-V124 PolarHBondContact O-N 3.26Å; V124-L126 VanDerWaalsContact C-N 3.34Å; V124-L126 PolarHBondContact O-N 3.1Å; V124-D127 PolarHBondContact O-N 3.33Å; V124-V128 WeakPolarHBondContact O-CG2 3.49Å; V124-V128 PolarHBondContact O-N 3.25Å
125L98.5Very high96.9Very high0 Ų052.3 Ų52.30%025%0.251CS..Hα-helixtrans-63.1-39.3178.7-70.8174.5000112.5I37 W39 I56 L71 I73 I121 R122 R129I37-L125 HydrophobicContact CB-CB 4.2Å; I37-L125 HydrophobicContact CB-CD1 4.48Å; I37-L125 HydrophobicContact CD1-CB 3.74Å; I37-L125 HydrophobicContact CD1-CD1 4.48Å; I37-L125 HydrophobicContact CG2-CB 4.12Å; W39-L125 HydrophobicContact CB-CD1 3.87Å; W39-L125 HydrophobicContact CD2-CD1 4.31Å; W39-L125 HydrophobicContact CE3-CD1 3.84Å; W39-L125 HydrophobicContact CG-CD1 4.35Å; I56-L125 HydrophobicContact CD1-CD2 3.97Å; I56-L125 HydrophobicContact CG1-CD2 3.97Å; L71-L125 HydrophobicContact CD1-CD2 4.04Å; L71-L125 HydrophobicContact CD2-CD2 4.41Å; I73-L125 HydrophobicContact CD1-CD1 4.41Å; I73-L125 HydrophobicContact CD1-CD2 4.02Å; I73-L125 HydrophobicContact CD1-CG 4.23Å; I121-L125 HydrophobicContact CG2-CD1 3.99Å; I121-L125 HydrophobicContact CG2-CG 4.37Å; I121-L125 PolarHBondContact O-N 2.99Å; R122-L125 PolarHBondContact O-N 3.01Å; L125-R129 WeakPolarHBondContact O-CB 3.48Å; L125-R129 PolarHBondContact O-N 3Å
126L97.3Very high96.7Very high52 Ų5254.6 Ų54.627%0.27226%0.263SS..Hα-helixtrans-64.6-39.8175.1-71.9176.3000112.3I37 R122 H123 V124 R129 K130I37-L126 HydrophobicContact CD1-CD2 3.69Å; I37-L126 HydrophobicContact CD1-CG 3.66Å; I37-L126 HydrophobicContact CG1-CD2 4.2Å; R122-L126 HydrophobicContact CG-CD1 4.17Å; R122-L126 VanDerWaalsContact O-CG 3.3Å; R122-L126 WeakPolarHBondContact O-CG 3.45Å; R122-L126 PolarHBondContact O-N 3.36Å; H123-L126 PolarHBondContact O-N 3.19Å; V124-L126 VanDerWaalsContact C-N 3.34Å; V124-L126 PolarHBondContact O-N 3.1Å; L126-R129 PolarHBondContact O-N 3.18Å; L126-K130 WeakPolarHBondContact O-CB 3.31Å; L126-K130 PolarHBondContact O-N 2.74Å
127D98Very high96.6Very high24 Ų2450.8 Ų50.813%0.12824%0.239CC..Hα-helixtrans-70-41.2179-164.324.4000111.7A110 T111 H123 V124 R129 K130 K131A110-D127 PolarHBondContact N-OD2 2.93Å; T111-D127 WeakPolarHBondContact CB-OD2 3.38Å; T111-D127 PolarHBondContact N-OD2 2.7Å; T111-D127 WeakPolarHBondContact OG1-CB 3.46Å; T111-D127 VanDerWaalsContact OG1-CG 3.29Å; T111-D127 PolarHBondContact OG1-OD2 3.35Å; H123-D127 WeakPolarHBondContact O-CB 3.46Å; H123-D127 PolarHBondContact O-N 3.48Å; V124-D127 PolarHBondContact O-N 3.33Å; D127-R129 VanDerWaalsContact C-N 3.34Å; D127-R129 PolarHBondContact O-N 3.03Å; D127-K130 WeakPolarHBondContact O-CB 3.17Å; D127-K130 PolarHBondContact O-N 2.96Å; D127-K131 PolarHBondContact O-N 3.15Å
128V98.4Very high96.5Very high0 Ų050.2 Ų50.20%025%0.246CC..Hα-helixtrans-58.6-47.6171.2173.30000110.6I56 L71 F88 M94 F109 V124 K130 K131 M132I56-V128 HydrophobicContact CD1-CB 3.9Å; I56-V128 HydrophobicContact CD1-CG1 3.52Å; L71-V128 HydrophobicContact CD2-CG1 4.48Å; F88-V128 HydrophobicContact CE2-CG1 4.05Å; F88-V128 HydrophobicContact CZ-CG1 3.56Å; M94-V128 HydrophobicContact CE-CG1 4.25Å; F109-V128 HydrophobicContact CD1-CG2 3.91Å; F109-V128 HydrophobicContact CE1-CB 4.28Å; F109-V128 HydrophobicContact CE1-CG1 4.49Å; F109-V128 HydrophobicContact CE1-CG2 3.92Å; V124-V128 WeakPolarHBondContact O-CG2 3.49Å; V124-V128 PolarHBondContact O-N 3.25Å; V128-K130 PolarHBondContact O-N 3.36Å; V128-K131 VanDerWaalsContact O-CB 3.32Å; V128-K131 WeakPolarHBondContact O-CB 3.49Å; V128-K131 PolarHBondContact O-N 2.7Å; V128-K131 VanDerWaalsContact O-N 3.15Å; V128-M132 HydrophobicContact CG1-CE 4.4Å; V128-M132 PolarHBondContact O-N 3.02Å
129R97.6Very high96.2Very high44 Ų4456.1 Ų56.117%0.16625%0.25CC..Hα-helixtrans-63.6-39.2176.9-173.6176.1179.1-91.20.6112.5I56 L57 L125 L126 D127 K131 M132I56-R129 HydrophobicContact CG2-CB 3.9Å; I56-R129 HydrophobicContact CG2-CG 3.86Å; L57-R129 PolarHBondContact O-NE 3.21Å; L125-R129 WeakPolarHBondContact O-CB 3.48Å; L125-R129 PolarHBondContact O-N 3Å; L126-R129 PolarHBondContact O-N 3.18Å; D127-R129 VanDerWaalsContact C-N 3.34Å; D127-R129 PolarHBondContact O-N 3.03Å; R129-K131 PolarHBondContact O-N 2.73Å; R129-M132 VanDerWaalsContact O-CB 3.31Å; R129-M132 WeakPolarHBondContact O-CB 3.2Å; R129-M132 PolarHBondContact O-N 3.26Å; R129-M132 VanDerWaalsContact O-N 3.1Å
130K96.5Very high95.9Very high153 Ų15355.5 Ų55.567%0.66525%0.249SC*.Hα-helixtrans-59.7-38.6174.3-179.1-176.5176.3-175.70111L126 D127 V128 M132 F133L126-K130 WeakPolarHBondContact O-CB 3.31Å; L126-K130 PolarHBondContact O-N 2.74Å; D127-K130 WeakPolarHBondContact O-CB 3.17Å; D127-K130 PolarHBondContact O-N 2.96Å; V128-K130 PolarHBondContact O-N 3.36Å; K130-M132 VanDerWaalsContact C-N 3.29Å; K130-M132 PolarHBondContact O-N 3Å; K130-F133 WeakPolarHBondContact O-CB 3.32Å; K130-F133 PolarHBondContact O-N 3.11Å; K130-F133 VanDerWaalsContact O-N 3.13Å
131K97Very high95.7Very high43 Ų4358.9 Ų58.919%0.18728%0.278CS..Hα-helixtrans-64.2-31.8176-160.567.9169.4167.70112.4M94 F109 D127 V128 R129 F133 A134 E136 N137M94-K131 HydrophobicContact SD-CB 4.4Å; M94-K131 HydrophobicContact SD-CG 4.43Å; F109-K131 HydrophobicContact CD1-CB 4.24Å; F109-K131 HydrophobicContact CD1-CG 4.45Å; F109-K131 HydrophobicContact CE1-CB 3.64Å; F109-K131 HydrophobicContact CE1-CG 3.73Å; F109-K131 HydrophobicContact CZ-CB 4.49Å; F109-K131 HydrophobicContact CZ-CG 4.17Å; D127-K131 PolarHBondContact O-N 3.15Å; V128-K131 VanDerWaalsContact O-CB 3.32Å; V128-K131 WeakPolarHBondContact O-CB 3.49Å; V128-K131 PolarHBondContact O-N 2.7Å; V128-K131 VanDerWaalsContact O-N 3.15Å; R129-K131 PolarHBondContact O-N 2.73Å; K131-F133 PolarHBondContact O-N 2.91Å; K131-A134 HydrophobicContact CD-CB 4.47Å; K131-A134 WeakPolarHBondContact O-CB 3.2Å; K131-A134 PolarHBondContact O-N 3.48Å; K131-E136 WeakPolarHBondContact CE-OE1 3.35Å; K131-E136 IonicContact NZ-OE1 3.75Å; K131-E136 PolarHBondContact NZ-OE1 2.96Å; K131-N137 PolarHBondContact O-ND2 3.44Å
132M97.5Very high95.7Very high1 Ų160.1 Ų60.11%0.00528%0.284CS..Hα-helixtrans-62.1-26.6173.6-63177.9176.900113.1I56 P59 F64 Y69 F88 I92 M94 V128 R129 K130 A134I56-M132 HydrophobicContact CB-CE 4.34Å; I56-M132 HydrophobicContact CD1-CE 4.23Å; I56-M132 HydrophobicContact CG2-CE 3.9Å; I56-M132 HydrophobicContact CG2-SD 3.84Å; P59-M132 HydrophobicContact CG-CB 3.69Å; F64-M132 HydrophobicContact CD2-CB 3.73Å; F64-M132 HydrophobicContact CD2-CG 4.23Å; F64-M132 HydrophobicContact CE2-CB 3.94Å; F64-M132 HydrophobicContact CE2-CG 4.39Å; F64-M132 VanDerWaalsContact CE2-O 3.31Å; F64-M132 WeakPolarHBondContact CE2-O 3.35Å; F64-M132 HydrophobicContact CG-CB 4.3Å; F64-M132 HydrophobicContact CG-CG 4.4Å; F64-M132 HydrophobicContact CG-SD 4.44Å; Y69-M132 HydrophobicContact CD2-CE 4.1Å; Y69-M132 HydrophobicContact CG-CE 4.23Å; F88-M132 HydrophobicContact CE1-CE 3.91Å; F88-M132 HydrophobicContact CZ-CE 3.94Å; I92-M132 HydrophobicContact CD1-CE 3.73Å; M94-M132 HydrophobicContact SD-CB 4.46Å; M94-M132 HydrophobicContact SD-CG 3.65Å; V128-M132 HydrophobicContact CG1-CE 4.4Å; V128-M132 PolarHBondContact O-N 3.02Å; R129-M132 VanDerWaalsContact O-CB 3.31Å; R129-M132 WeakPolarHBondContact O-CB 3.2Å; R129-M132 PolarHBondContact O-N 3.26Å; R129-M132 VanDerWaalsContact O-N 3.1Å; K130-M132 VanDerWaalsContact C-N 3.29Å; K130-M132 PolarHBondContact O-N 3Å; M132-A134 VanDerWaalsContact C-N 3.33Å
133F95.7Very high95.6Very high105 Ų10557.5 Ų57.546%0.46128%0.278SS..THydrogen-bonded Turntrans-78.9-12.3172.2-76-75.4000114P59 T62 K130 K131 Y135P59-F133 HydrophobicContact CB-CD1 3.9Å; P59-F133 HydrophobicContact CB-CD2 3.97Å; P59-F133 HydrophobicContact CB-CE1 3.35Å; P59-F133 HydrophobicContact CB-CE2 3.43Å; P59-F133 VanDerWaalsContact CB-CE2 3.43Å; P59-F133 HydrophobicContact CB-CG 4.2Å; P59-F133 HydrophobicContact CB-CZ 3.1Å; P59-F133 HydrophobicContact CG-CD1 4.28Å; P59-F133 HydrophobicContact CG-CD2 4.1Å; P59-F133 HydrophobicContact CG-CE1 4.21Å; P59-F133 HydrophobicContact CG-CE2 4.03Å; P59-F133 HydrophobicContact CG-CG 4.25Å; P59-F133 HydrophobicContact CG-CZ 4.11Å; T62-F133 HydrophobicContact CG2-CD1 3.91Å; T62-F133 HydrophobicContact CG2-CE1 4.32Å; K130-F133 WeakPolarHBondContact O-CB 3.32Å; K130-F133 PolarHBondContact O-N 3.11Å; K130-F133 VanDerWaalsContact O-N 3.13Å; K131-F133 PolarHBondContact O-N 2.91Å; F133-Y135 PolarHBondContact O-N 3.41Å
134A95Very high95.5Very high28 Ų2859.4 Ų59.423%0.23130%0.296CS..SBendtrans-65.6138.5-175.500000111K131 M132 E136 N137K131-A134 HydrophobicContact CD-CB 4.47Å; K131-A134 WeakPolarHBondContact O-CB 3.2Å; K131-A134 PolarHBondContact O-N 3.48Å; M132-A134 VanDerWaalsContact C-N 3.33Å; A134-E136 HydrophobicContact CB-CG 4.05Å; A134-E136 PolarHBondContact O-N 2.68Å; A134-E136 VanDerWaalsContact O-N 3.14Å; A134-N137 WeakPolarHBondContact O-CB 3.33Å; A134-N137 PolarHBondContact O-N 3.46Å
135Y92.7Very high95.2Very high162 Ų16265 Ų6564%0.63532%0.322SS*.G310 helixtrans-55.8-35-177.1-177.9-103.2000113.4F133 N137 S138 R139F133-Y135 PolarHBondContact O-N 3.41Å; Y135-N137 PolarHBondContact O-N 3.48Å; Y135-N137 VanDerWaalsContact O-N 3.17Å; Y135-S138 WeakPolarHBondContact O-CB 3.38Å; Y135-S138 PolarHBondContact O-N 2.77Å; Y135-S138 PolarHBondContact O-OG 2.97Å; Y135-R139 PolarHBondContact OH-NH2 2.8Å
136E93.2Very high94.8Very high80 Ų8071.2 Ų71.237%0.37436%0.355SS..G310 helixtrans-57-29.4175.765.3-172.1-160.600113.1H95 K131 A134 F140H95-E136 HydrophobicContact CB-CG 4.33Å; H95-E136 IonicContact CG-OE1 3.38Å; H95-E136 IonicContact ND1-OE1 3.71Å; H95-E136 PolarHBondContact ND1-OE1 3.13Å; H95-E136 IonicContact ND1-OE2 2.93Å; K131-E136 WeakPolarHBondContact CE-OE1 3.35Å; K131-E136 IonicContact NZ-OE1 3.75Å; K131-E136 PolarHBondContact NZ-OE1 2.96Å; A134-E136 HydrophobicContact CB-CG 4.05Å; A134-E136 PolarHBondContact O-N 2.68Å; A134-E136 VanDerWaalsContact O-N 3.14Å; E136-F140 WeakPolarHBondContact O-CE2 3.34Å
137N94.8Very high94.8Very high0 Ų070 Ų700%035%0.352CS..G310 helixtrans-91.5-8-179.4-65.6-42.9000113.6F64 M94 H95 K131 A134 Y135 R139 F140F64-N137 HydrophobicContact CE2-CB 3.96Å; F64-N137 HydrophobicContact CZ-CB 3.99Å; M94-N137 HydrophobicContact CG-CB 4.3Å; M94-N137 VanDerWaalsContact CG-CG 3.43Å; M94-N137 WeakPolarHBondContact CG-ND2 3.29Å; M94-N137 WeakPolarHBondContact CG-OD1 3.35Å; H95-N137 WeakPolarHBondContact CB-OD1 3.5Å; H95-N137 PolarHBondContact N-OD1 2.86Å; K131-N137 PolarHBondContact O-ND2 3.44Å; A134-N137 WeakPolarHBondContact O-CB 3.33Å; A134-N137 PolarHBondContact O-N 3.46Å; Y135-N137 PolarHBondContact O-N 3.48Å; Y135-N137 VanDerWaalsContact O-N 3.17Å; N137-R139 PolarHBondContact O-N 3.1Å; N137-F140 HydrophobicContact CB-CD2 4.5Å; N137-F140 WeakPolarHBondContact OD1-CE2 3.28Å
138S91.7Very high94.8Very high54 Ų5472.7 Ų72.738%0.37837%0.369SS..THydrogen-bonded Turntrans-71.6-17.5-179.569.30000114P63 Y135P63-S138 VanDerWaalsContact CG-O 3.27Å; P63-S138 WeakPolarHBondContact CG-O 3.33Å; Y135-S138 WeakPolarHBondContact O-CB 3.38Å; Y135-S138 PolarHBondContact O-N 2.77Å; Y135-S138 PolarHBondContact O-OG 2.97Å
139R89.2Confident94.6Very high182 Ų18276.5 Ų76.569%0.68739%0.385SS*.THydrogen-bonded Turntrans-99.9-8.6-172-59.5-177.4176.8-1571.5113.8Y135 N137Y135-R139 PolarHBondContact OH-NH2 2.8Å; N137-R139 PolarHBondContact O-N 3.1Å
140F91.1Very high94.5Very high68 Ų6878.1 Ų78.130%0.29840%0.396SS..PPolyproline II helixtrans-80.8123.4-178.4-64.4-53.9000111R93 E136 N137 Q142R93-F140 HydrophobicContact CB-CB 4.13Å; R93-F140 HydrophobicContact CG-CB 3.93Å; R93-F140 HydrophobicContact CG-CD1 4.12Å; R93-F140 HydrophobicContact CG-CG 3.96Å; E136-F140 WeakPolarHBondContact O-CE2 3.34Å; N137-F140 HydrophobicContact CB-CD2 4.5Å; N137-F140 WeakPolarHBondContact OD1-CE2 3.28Å; F140-Q142 PolarHBondContact O-N 2.96Å; F140-Q142 PolarHBondContact O-NE2 2.91Å
141A93.6Very high94.4Very high85 Ų8574.2 Ų74.270%0.70238%0.382SS*.PPolyproline II helixtrans-62.2122.1161.500000108.5
142Q97Very high94.2Very high27 Ų2775.9 Ų75.913%0.12639%0.393CS..PPolyproline II helixtrans-77.5150.5179.5-68.3-54.5-57.400111.2P63 F64 R93 F140P63-Q142 HydrophobicContact CB-CG 3.93Å; P63-Q142 WeakPolarHBondContact O-CG 3.46Å; F64-Q142 HydrophobicContact CD1-CG 4.2Å; F64-Q142 HydrophobicContact CE1-CG 4.25Å; F64-Q142 VanDerWaalsContact CE1-NE2 3.3Å; R93-Q142 PolarHBondContact O-NE2 2.83Å; F140-Q142 PolarHBondContact O-N 2.96Å; F140-Q142 PolarHBondContact O-NE2 2.91Å
143P96.2Very high94Very high33 Ų3380.3 Ų80.321%0.21442%0.416CS..PPolyproline II helixtrans-55.2164.6169.7-25.336.6000112.5R67 K91 E145 S147R67-P143 PolarHBondContact NH1-O 2.85Å; K91-P143 HydrophobicContact CB-CB 3.99Å; K91-P143 HydrophobicContact CB-CG 4.01Å; P143-E145 PolarHBondContact O-N 3.18Å; P143-S147 WeakPolarHBondContact CB-OG 3.35Å
144P96Very high93.9Very high104 Ų10478.8 Ų78.868%0.67541%0.413SS*.PPolyproline II helixtrans-50.6141.5171.2-25.735.1000111.2S147P144-S147 VanDerWaalsContact O-CB 3.32Å; P144-S147 WeakPolarHBondContact O-CB 3.29Å; P144-S147 PolarHBondContact O-N 3.06Å; P144-S147 PolarHBondContact O-OG 2.92Å
145E93Very high93.8Very high119 Ų11982.1 Ų82.156%0.55643%0.425SS*.THydrogen-bonded Turntrans-57.1145.8177.5-162.2-179.6159.900110.8P143 S147P143-E145 PolarHBondContact O-N 3.18Å; E145-S147 PolarHBondContact O-N 3.43Å
146N90.3Very high93.9Very high131 Ų13176.4 Ų76.470%0.70141%0.41SS*.THydrogen-bonded Turntrans62.55.8-177.6-49.7-53.4000115.7
147S96.3Very high94Very high28 Ų2876.2 Ų76.220%0.19641%0.413CS..  trans-67.4142.2170.860.40000110.6T90 K91 P143 P144 E145T90-S147 CarbonylContact C-O 3.54Å; K91-S147 WeakPolarHBondContact CB-OG 3.17Å; K91-S147 PolarHBondContact N-O 2.96Å; P143-S147 WeakPolarHBondContact CB-OG 3.35Å; P144-S147 VanDerWaalsContact O-CB 3.32Å; P144-S147 WeakPolarHBondContact O-CB 3.29Å; P144-S147 PolarHBondContact O-N 3.06Å; P144-S147 PolarHBondContact O-OG 2.92Å; E145-S147 PolarHBondContact O-N 3.43Å
148T97.7Very high93.9Very high80 Ų8082.5 Ų82.549%0.49145%0.448SS..BIsolated β-bridgetrans-122.5154.5-178.562.30000111.4V89 K91V89-T148 HydrophobicContact CG1-CG2 4.32Å; V89-T148 CarbonylContact O-C 3.57Å; V89-T148 WeakPolarHBondContact O-CA 2.99Å; V89-T148 WeakPolarHBondContact O-CB 3.5Å; K91-T148 WeakPolarHBondContact CD-O 3.08Å; K91-T148 WeakPolarHBondContact CE-O 3.23Å
149F94.9Very high94.1Very high79 Ų7985.1 Ų85.135%0.34645%0.454SS..  trans-66.60173.2-71-81.3000111.2F88 V89 T90 K91 I92 E99 G102F88-F149 HydrophobicContact CB-CD2 4.09Å; F88-F149 HydrophobicContact CB-CE2 3.56Å; F88-F149 WeakPolarHBondContact O-CD2 3.39Å; V89-F149 PolarHBondContact O-N 3.4Å; T90-F149 VanDerWaalsContact O-CE2 3.32Å; T90-F149 WeakPolarHBondContact O-CE2 3.5Å; K91-F149 VanDerWaalsContact CA-CE2 3.45Å; K91-F149 HydrophobicContact CB-CE2 4.41Å; K91-F149 HydrophobicContact CG-CD1 3.97Å; K91-F149 HydrophobicContact CG-CD2 4.05Å; K91-F149 HydrophobicContact CG-CE1 4.06Å; K91-F149 HydrophobicContact CG-CE2 4.15Å; K91-F149 HydrophobicContact CG-CG 3.97Å; K91-F149 HydrophobicContact CG-CZ 4.15Å; I92-F149 HydrophobicContact CG2-CE2 4.35Å; I92-F149 HydrophobicContact CG2-CZ 4.36Å; E99-F149 WeakPolarHBondContact O-CE1 3.25Å; G102-F149 VanDerWaalsContact CA-CE2 3.42Å; G102-F149 VanDerWaalsContact N-CE1 3.3Å

Retrieved 149 of 149 residues in 75.5 ms (Link to these results)

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