A0A077Z5Z7_TRITR Loading...

Thioredoxin-like protein

Plays a role in pre-mRNA splicing as component of the U5 snRNP and U4/U6-U5 tri-snRNP complexes that are involved in spliceosome assembly, and as component of the precatalytic spliceosome (spliceosome B complex). Plays role in pre-mRNA splicing.

AlphaFold DB , UniProt , Accession A0A077Z5Z7, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 142 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
1M43.5Very low80.5Confident222 Ų22281.2 Ų81.2100%1.09440%0.395SS*.  0210-101.6179.1-111.500112.1
2S54.7Low81.6Confident14 Ų1489.2 Ų89.210%0.09842%0.418CS..  trans-85.5-7.6-178.7540000114.5M4 L5 H7 D33S2-M4 PolarHBondContact O-N 2.8Å; S2-L5 PolarHBondContact O-N 3.02Å; S2-L5 VanDerWaalsContact O-N 3.11Å; S2-H7 PolarHBondContact O-CE1 2.62Å; S2-H7 VanDerWaalsContact O-CE1 3.31Å; S2-D33 WeakPolarHBondContact CB-OD2 3.38Å; S2-D33 PolarHBondContact OG-OD2 2.84Å
3Y56.1Low82.7Confident220 Ų22086.9 Ų86.986%0.86341%0.407SS*.THydrogen-bonded Turntrans-58.1-11.5-171.7-69.3-74000117
4M79.1Confident83.5Confident144 Ų14480.7 Ų80.771%0.70938%0.378SS*.THydrogen-bonded Turntrans-100.1-17.5179.8-59-148.9-158.700114.1S2 F46S2-M4 PolarHBondContact O-N 2.8Å; M4-F46 HydrophobicContact CB-CD2 3.68Å; M4-F46 HydrophobicContact CB-CE2 3.29Å; M4-F46 HydrophobicContact CB-CZ 4.18Å; M4-F46 HydrophobicContact CE-CZ 4.11Å; M4-F46 HydrophobicContact CG-CD2 4.48Å; M4-F46 HydrophobicContact CG-CE2 3.77Å; M4-F46 HydrophobicContact CG-CZ 4.17Å; M4-F46 HydrophobicContact SD-CE1 4.47Å; M4-F46 HydrophobicContact SD-CE2 3.37Å; M4-F46 WeakPolarHBondContact SD-CE2 3.19Å; M4-F46 HydrophobicContact SD-CZ 3.32Å; M4-F46 WeakPolarHBondContact SD-CZ 3.2Å
5L89.3Confident84.2Confident9 Ų980.5 Ų80.55%0.04738%0.381CS..SBendtrans-88.9140.4173.1-67.3175.4000109S2 H7 L45 A49 V58 V60S2-L5 PolarHBondContact O-N 3.02Å; S2-L5 VanDerWaalsContact O-N 3.11Å; L5-H7 PolarHBondContact O-N 2.66Å; L5-H7 PolarHBondContact O-ND1 3.18Å; L5-L45 HydrophobicContact CD1-CB 3.85Å; L5-A49 HydrophobicContact CD2-CB 4.02Å; L5-V58 HydrophobicContact CD1-CG1 4.47Å; L5-V58 HydrophobicContact CD2-CB 4.44Å; L5-V58 HydrophobicContact CD2-CG1 4.07Å; L5-V60 HydrophobicContact CB-CG1 3.93Å; L5-V60 HydrophobicContact CB-CG2 4.24Å; L5-V60 HydrophobicContact CD1-CG1 3.78Å
6P93.5Very high84.8Confident64 Ų6480.9 Ų80.942%0.41638%0.382SS..PPolyproline II helixtrans-69.2117.5-179.726.7-33000111V58 Y59 V60P6-V58 WeakPolarHBondContact CD-O 3.45Å; P6-V58 WeakPolarHBondContact CG-O 3.31Å; P6-Y59 HydrophobicContact CB-CD1 3.87Å; P6-Y59 HydrophobicContact CB-CE1 4.06Å; P6-Y59 HydrophobicContact CG-CD1 3.49Å; P6-Y59 VanDerWaalsContact CG-CD1 3.49Å; P6-Y59 HydrophobicContact CG-CE1 3.74Å; P6-Y59 HydrophobicContact CG-CG 4.36Å; P6-V60 PolarHBondContact O-N 2.85Å; P6-V60 VanDerWaalsContact O-N 3.12Å
7H93.9Very high85.4Confident46 Ų4676.4 Ų76.421%0.21336%0.362CS..EExtended strand (participates in β ladder)trans-79.2136.6172.6-69.876.5000112S2 L5 H9 D33 V60S2-H7 PolarHBondContact O-CE1 2.62Å; S2-H7 VanDerWaalsContact O-CE1 3.31Å; L5-H7 PolarHBondContact O-N 2.66Å; L5-H7 PolarHBondContact O-ND1 3.18Å; H7-H9 VanDerWaalsContact CB-CE1 3.43Å; H7-H9 WeakPolarHBondContact CB-CE1 3.31Å; H7-D33 IonicContact CD2-OD2 3.06Å; H7-D33 IonicContact CE1-OD2 3.68Å; H7-D33 IonicContact NE2-OD1 3.57Å; H7-D33 IonicContact NE2-OD2 3.74Å; H7-D33 PolarHBondContact NE2-OD2 3.19Å; H7-V60 WeakPolarHBondContact CA-O 3.2Å; H7-V60 HydrophobicContact CB-CG2 4.25Å; H7-V60 VanDerWaalsContact CD2-CG2 3.44Å; H7-V60 WeakPolarHBondContact CD2-CG2 3.32Å; H7-V60 WeakPolarHBondContact NE2-CG2 3.34Å
8L95Very high85.8Confident14 Ų1472.3 Ų72.37%0.07334%0.343CS..EExtended strand (participates in β ladder)trans-106.6124.2168.6-46.9174.5000108.3Q13 V14 A17 Y59 V60 V61L8-Q13 HydrophobicContact CB-CB 4.05Å; L8-Q13 HydrophobicContact CD2-CB 4.15Å; L8-V14 HydrophobicContact CB-CG2 3.91Å; L8-V14 HydrophobicContact CD1-CB 4.44Å; L8-V14 HydrophobicContact CD1-CG2 4.01Å; L8-A17 HydrophobicContact CD1-CB 3.82Å; L8-A17 HydrophobicContact CD2-CB 4.45Å; L8-Y59 HydrophobicContact CD1-CD1 3.99Å; L8-Y59 HydrophobicContact CD1-CG 3.86Å; L8-Y59 HydrophobicContact CD2-CD1 3.7Å; L8-Y59 HydrophobicContact CD2-CE1 4.15Å; L8-Y59 HydrophobicContact CD2-CG 4.41Å; L8-Y59 HydrophobicContact CG-CD1 3.95Å; L8-Y59 HydrophobicContact CG-CG 4.24Å; L8-V60 PolarHBondContact N-O 3.36Å; L8-V61 HydrophobicContact CB-CG2 4.07Å; L8-V61 HydrophobicContact CD1-CG2 4.3Å
9H93.8Very high86.2Confident86 Ų8673.8 Ų73.840%0.39835%0.353SS..  trans-107.7-3.3-165-67.1-58.3000113.8H7 Q65H7-H9 VanDerWaalsContact CB-CE1 3.43Å; H7-H9 WeakPolarHBondContact CB-CE1 3.31Å; H9-Q65 PolarHBondContact ND1-NE2 3.12Å; H9-Q65 PolarHBondContact ND1-OE1 3.14Å
10N93.7Very high86.5Confident66 Ų6673 Ų7335%0.35336%0.355SS..SBendtrans-154.2164.6174.858.857.5000111.3W12 Q13 V14N10-W12 VanDerWaalsContact C-N 3.27Å; N10-W12 PolarHBondContact O-N 3.03Å; N10-W12 WeakPolarHBondContact OD1-CB 3.42Å; N10-W12 PolarHBondContact OD1-N 3.46Å; N10-Q13 PolarHBondContact O-N 3.31Å; N10-Q13 WeakPolarHBondContact OD1-CG 3.36Å; N10-Q13 PolarHBondContact OD1-N 2.81Å; N10-V14 PolarHBondContact O-N 3.45Å
11G92.8Very high86.7Confident8 Ų870.7 Ų70.78%0.08234%0.344CS..Hα-helixtrans-57.7-38.3-179.400000113.6Q13 V14 D15G11-Q13 PolarHBondContact O-N 2.75Å; G11-V14 WeakPolarHBondContact O-CB 3.4Å; G11-V14 PolarHBondContact O-N 3.37Å; G11-D15 PolarHBondContact O-N 3.5Å
12W94.1Very high88.9Confident177 Ų17766.8 Ų66.867%0.6732%0.323SS*.Hα-helixtrans-62.4-40.2178.3178.885000112.8N10 V14 D15 Q16N10-W12 VanDerWaalsContact C-N 3.27Å; N10-W12 PolarHBondContact O-N 3.03Å; N10-W12 WeakPolarHBondContact OD1-CB 3.42Å; N10-W12 PolarHBondContact OD1-N 3.46Å; W12-V14 VanDerWaalsContact C-N 3.34Å; W12-D15 PolarHBondContact O-N 2.87Å; W12-Q16 HydrophobicContact CH2-CG 4.29Å; W12-Q16 HydrophobicContact CZ2-CG 4.22Å; W12-Q16 VanDerWaalsContact O-CB 3.22Å; W12-Q16 WeakPolarHBondContact O-CB 3.25Å; W12-Q16 PolarHBondContact O-N 3.29Å
13Q95.2Very high90.7Very high60 Ų6070.9 Ų70.928%0.2834%0.343SS..Hα-helixtrans-65.8-37.5176.2-77.6179.1-2100112L8 N10 G11 A17L8-Q13 HydrophobicContact CB-CB 4.05Å; L8-Q13 HydrophobicContact CD2-CB 4.15Å; N10-Q13 PolarHBondContact O-N 3.31Å; N10-Q13 WeakPolarHBondContact OD1-CG 3.36Å; N10-Q13 PolarHBondContact OD1-N 2.81Å; G11-Q13 PolarHBondContact O-N 2.75Å; Q13-A17 VanDerWaalsContact O-CB 3.25Å; Q13-A17 WeakPolarHBondContact O-CB 3.41Å; Q13-A17 PolarHBondContact O-N 2.85Å
14V94.1Very high92.6Very high0 Ų063.9 Ų63.90%032%0.315CS..Hα-helixtrans-63.5-50.9174.5177.30000110.6L8 N10 G11 W12 Q16 A17 I18 I28 F30 V61 V66 F69L8-V14 HydrophobicContact CB-CG2 3.91Å; L8-V14 HydrophobicContact CD1-CB 4.44Å; L8-V14 HydrophobicContact CD1-CG2 4.01Å; N10-V14 PolarHBondContact O-N 3.45Å; G11-V14 WeakPolarHBondContact O-CB 3.4Å; G11-V14 PolarHBondContact O-N 3.37Å; W12-V14 VanDerWaalsContact C-N 3.34Å; V14-Q16 VanDerWaalsContact C-N 3.34Å; V14-Q16 PolarHBondContact O-N 3.18Å; V14-A17 PolarHBondContact O-N 2.99Å; V14-I18 HydrophobicContact CG1-CD1 3.98Å; V14-I18 WeakPolarHBondContact O-CG1 3.47Å; V14-I18 PolarHBondContact O-N 2.9Å; V14-I28 HydrophobicContact CG1-CD1 3.98Å; V14-F30 HydrophobicContact CG1-CZ 4.46Å; V14-V61 HydrophobicContact CG2-CG1 4.39Å; V14-V61 HydrophobicContact CG2-CG2 3.8Å; V14-V66 HydrophobicContact CG2-CG1 4.39Å; V14-F69 HydrophobicContact CB-CD2 4.48Å; V14-F69 HydrophobicContact CB-CE2 3.47Å; V14-F69 VanDerWaalsContact CB-CE2 3.47Å; V14-F69 HydrophobicContact CB-CZ 3.68Å; V14-F69 HydrophobicContact CG1-CD2 4.21Å; V14-F69 HydrophobicContact CG1-CE1 4.33Å; V14-F69 HydrophobicContact CG1-CE2 3.5Å; V14-F69 VanDerWaalsContact CG1-CE2 3.5Å; V14-F69 HydrophobicContact CG1-CZ 3.57Å; V14-F69 HydrophobicContact CG2-CD2 4.49Å; V14-F69 HydrophobicContact CG2-CE2 3.75Å; V14-F69 HydrophobicContact CG2-CZ 4.46Å
15D93.9Very high93.4Very high78 Ų7857 Ų5742%0.41728%0.282SS..Hα-helixtrans-61-44.2178.4-71.2-25000111.6G11 W12 A17 I18 L19G11-D15 PolarHBondContact O-N 3.5Å; W12-D15 PolarHBondContact O-N 2.87Å; D15-A17 PolarHBondContact O-N 3.46Å; D15-I18 PolarHBondContact O-N 2.93Å; D15-L19 WeakPolarHBondContact O-CB 3.33Å; D15-L19 VanDerWaalsContact O-CG 3.25Å; D15-L19 WeakPolarHBondContact O-CG 3.45Å; D15-L19 PolarHBondContact O-N 3.12Å
16Q94.3Very high93.8Very high86 Ų8656.7 Ų56.740%0.40228%0.28SS..Hα-helixtrans-64.5-42.2-180-162.9-90.1-90.400111.2W12 V14 I18 L19 S20W12-Q16 HydrophobicContact CH2-CG 4.29Å; W12-Q16 HydrophobicContact CZ2-CG 4.22Å; W12-Q16 VanDerWaalsContact O-CB 3.22Å; W12-Q16 WeakPolarHBondContact O-CB 3.25Å; W12-Q16 PolarHBondContact O-N 3.29Å; V14-Q16 VanDerWaalsContact C-N 3.34Å; V14-Q16 PolarHBondContact O-N 3.18Å; Q16-I18 VanDerWaalsContact C-N 3.32Å; Q16-I18 PolarHBondContact O-N 3.49Å; Q16-L19 PolarHBondContact O-N 3.48Å; Q16-S20 VanDerWaalsContact NE2-CB 3.26Å; Q16-S20 PolarHBondContact NE2-OG 3.06Å; Q16-S20 WeakPolarHBondContact O-CB 3.34Å; Q16-S20 PolarHBondContact O-N 2.78Å; Q16-S20 PolarHBondContact O-OG 3.36Å
17A94.4Very high93.9Very high4 Ų453.6 Ų53.63%0.03326%0.26CS..Hα-helixtrans-62.1-38.6176.500000112.2L8 Q13 V14 D15 S20 Y59L8-A17 HydrophobicContact CD1-CB 3.82Å; L8-A17 HydrophobicContact CD2-CB 4.45Å; Q13-A17 VanDerWaalsContact O-CB 3.25Å; Q13-A17 WeakPolarHBondContact O-CB 3.41Å; Q13-A17 PolarHBondContact O-N 2.85Å; V14-A17 PolarHBondContact O-N 2.99Å; D15-A17 PolarHBondContact O-N 3.46Å; A17-S20 PolarHBondContact O-OG 3.38Å; A17-Y59 HydrophobicContact CB-CD2 4.27Å; A17-Y59 HydrophobicContact CB-CE1 4.44Å; A17-Y59 HydrophobicContact CB-CE2 3.98Å
18I93.8Very high94.1Very high4 Ų451.4 Ų51.42%0.02125%0.25CC..Hα-helixtrans-68.2-39.4175.4-67.8169000111.4V14 D15 Q16 V26 I28 F84 N87V14-I18 HydrophobicContact CG1-CD1 3.98Å; V14-I18 WeakPolarHBondContact O-CG1 3.47Å; V14-I18 PolarHBondContact O-N 2.9Å; D15-I18 PolarHBondContact O-N 2.93Å; Q16-I18 VanDerWaalsContact C-N 3.32Å; Q16-I18 PolarHBondContact O-N 3.49Å; I18-V26 HydrophobicContact CG1-CG1 4.17Å; I18-I28 HydrophobicContact CD1-CD1 3.86Å; I18-I28 HydrophobicContact CG1-CD1 3.79Å; I18-F84 HydrophobicContact CD1-CD1 4.13Å; I18-F84 HydrophobicContact CD1-CD2 4.03Å; I18-F84 HydrophobicContact CD1-CE1 4.17Å; I18-F84 HydrophobicContact CD1-CE2 4.07Å; I18-F84 HydrophobicContact CD1-CG 4.07Å; I18-F84 HydrophobicContact CD1-CZ 4.15Å; I18-F84 HydrophobicContact CG1-CB 4.36Å; I18-F84 HydrophobicContact CG1-CD2 4.13Å; I18-F84 HydrophobicContact CG1-CG 4.11Å; I18-F84 HydrophobicContact CG2-CB 4.07Å; I18-F84 HydrophobicContact CG2-CD1 4.39Å; I18-F84 HydrophobicContact CG2-CG 4.31Å; I18-N87 HydrophobicContact CG2-CB 4.49Å
19L93Very high94.1Very high101 Ų10150.8 Ų50.853%0.52925%0.246SC..Hα-helixtrans-77.5-32.4-177-73.7169.1000113.5D15 Q16 E21 N87D15-L19 WeakPolarHBondContact O-CB 3.33Å; D15-L19 VanDerWaalsContact O-CG 3.25Å; D15-L19 WeakPolarHBondContact O-CG 3.45Å; D15-L19 PolarHBondContact O-N 3.12Å; Q16-L19 PolarHBondContact O-N 3.48Å; L19-E21 VanDerWaalsContact C-N 3.31Å; L19-E21 PolarHBondContact O-N 2.96Å; L19-N87 HydrophobicContact CD2-CB 3.89Å
20S91.6Very high94.2Very high57 Ų5746.7 Ų46.740%0.39923%0.227SC..Hα-helixtrans-74.1-19.7-175.750.50000114.5Q16 A17Q16-S20 VanDerWaalsContact NE2-CB 3.26Å; Q16-S20 PolarHBondContact NE2-OG 3.06Å; Q16-S20 WeakPolarHBondContact O-CB 3.34Å; Q16-S20 PolarHBondContact O-N 2.78Å; Q16-S20 PolarHBondContact O-OG 3.36Å; A17-S20 PolarHBondContact O-OG 3.38Å
21E90.1Very high94.3Very high25 Ų2543.5 Ų43.512%0.11721%0.21CC..  trans-95.3101.4-175.3-65-62.8159.200111.4L19 R24 V26 A57L19-E21 VanDerWaalsContact C-N 3.31Å; L19-E21 PolarHBondContact O-N 2.96Å; E21-R24 IonicContact OE1-CZ 2.66Å; E21-R24 IonicContact OE1-NE 3.36Å; E21-R24 IonicContact OE1-NH2 2.75Å; E21-R24 PolarHBondContact OE1-NH2 3.29Å; E21-R24 IonicContact OE2-CZ 2.8Å; E21-R24 IonicContact OE2-NE 3.08Å; E21-R24 PolarHBondContact OE2-NE 3.45Å; E21-R24 IonicContact OE2-NH2 3.63Å; E21-R24 PolarHBondContact OE2-NH2 3.48Å; E21-R24 VanDerWaalsContact OE2-NH2 3.15Å; E21-V26 HydrophobicContact CB-CG2 3.44Å; E21-V26 VanDerWaalsContact CB-CG2 3.44Å; E21-V26 HydrophobicContact CG-CG2 3.51Å; E21-A57 HydrophobicContact CG-CB 4.39Å
22E89.7Confident94.3Very high140 Ų14044.5 Ų44.565%0.65421%0.213SC*.SBendtrans-87.5-30.8-179.8-62.9-173.3175.400113.2R86E22-R86 WeakPolarHBondContact O-CG 3.18Å; E22-R86 PolarHBondContact O-NE 2.87Å
23D92.4Very high94.1Very high99 Ų9937.9 Ų37.953%0.52919%0.191SC..SBendtrans-1244.9-171.9-73.2-36.3000114.1R86 Y120D23-R86 IonicContact OD1-NH2 2.62Å; D23-R86 PolarHBondContact OD1-NH2 3.11Å; D23-R86 VanDerWaalsContact OD1-NH2 3.08Å; D23-Y120 VanDerWaalsContact O-CE2 3.29Å; D23-Y120 WeakPolarHBondContact O-CE2 3.5Å
24R96Very high93.9Very high74 Ų7443 Ų4328%0.27921%0.207SC..SBendtrans-123.6150.8177.1-60.8-167.7-65.2174-0.7111.2E21 K53 F55 F85E21-R24 IonicContact OE1-CZ 2.66Å; E21-R24 IonicContact OE1-NE 3.36Å; E21-R24 IonicContact OE1-NH2 2.75Å; E21-R24 PolarHBondContact OE1-NH2 3.29Å; E21-R24 IonicContact OE2-CZ 2.8Å; E21-R24 IonicContact OE2-NE 3.08Å; E21-R24 PolarHBondContact OE2-NE 3.45Å; E21-R24 IonicContact OE2-NH2 3.63Å; E21-R24 PolarHBondContact OE2-NH2 3.48Å; E21-R24 VanDerWaalsContact OE2-NH2 3.15Å; R24-K53 VanDerWaalsContact CD-O 3.31Å; R24-K53 WeakPolarHBondContact CD-O 3.47Å; R24-K53 PolarHBondContact NH1-O 2.67Å; R24-F55 CarbonylContact C-O 3.57Å; R24-F55 VanDerWaalsContact CA-O 3.31Å; R24-F55 WeakPolarHBondContact CA-O 3.3Å; R24-F85 WeakPolarHBondContact O-CD2 3.44Å
25V96.7Very high93.9Very high0 Ų044.1 Ų44.10%021%0.214CC..EExtended strand (participates in β ladder)trans-75.8124.7170-179.60000108.7V27 F55 A56 A57 F83 F84 F85 V119 Y120V25-V27 HydrophobicContact CG1-CG2 4.22Å; V25-F55 PolarHBondContact N-O 3.09Å; V25-A56 HydrophobicContact CB-CB 4.17Å; V25-A56 CarbonylContact O-C 3.53Å; V25-A56 WeakPolarHBondContact O-CA 3.32Å; V25-A56 WeakPolarHBondContact O-CB 3.48Å; V25-A57 PolarHBondContact O-N 3.35Å; V25-F83 HydrophobicContact CG1-CB 4.16Å; V25-F83 HydrophobicContact CG1-CD1 4.08Å; V25-F84 CarbonylContact C-O 3.6Å; V25-F84 WeakPolarHBondContact CA-O 3.5Å; V25-F85 HydrophobicContact CG2-CD2 4.01Å; V25-V119 HydrophobicContact CB-CG1 4.5Å; V25-V119 HydrophobicContact CG1-CG1 3.7Å; V25-V119 HydrophobicContact CG2-CG1 3.92Å; V25-Y120 HydrophobicContact CG2-CD2 3.99Å; V25-Y120 HydrophobicContact CG2-CG 4.37Å
26V97.2Very high93.8Very high1 Ų144.7 Ų44.71%0.00622%0.221CC..EExtended strand (participates in β ladder)trans-86.2111.6171.5179.30000108I18 E21 I28 Y59 F83 F84I18-V26 HydrophobicContact CG1-CG1 4.17Å; E21-V26 HydrophobicContact CB-CG2 3.44Å; E21-V26 VanDerWaalsContact CB-CG2 3.44Å; E21-V26 HydrophobicContact CG-CG2 3.51Å; V26-I28 HydrophobicContact CG1-CD1 3.92Å; V26-I28 HydrophobicContact CG1-CG1 3.72Å; V26-Y59 HydrophobicContact CG1-CD2 3.95Å; V26-Y59 HydrophobicContact CG1-CE2 4.19Å; V26-F83 CarbonylContact O-C 3.45Å; V26-F83 WeakPolarHBondContact O-CA 3.22Å; V26-F84 HydrophobicContact CB-CB 4.17Å; V26-F84 PolarHBondContact N-O 3.31Å; V26-F84 PolarHBondContact O-N 2.9Å
27V97Very high93.8Very high0 Ų042.8 Ų42.80%022%0.215CC..EExtended strand (participates in β ladder)trans-97.4119.7175.6-173.80000107.5V25 L45 A56 A57 V58 Y59 V81 F83 I116V25-V27 HydrophobicContact CG1-CG2 4.22Å; V27-L45 HydrophobicContact CG1-CD2 4.21Å; V27-A56 HydrophobicContact CG2-CB 4.32Å; V27-A57 PolarHBondContact N-O 3.08Å; V27-V58 HydrophobicContact CB-CG2 4.27Å; V27-V58 WeakPolarHBondContact O-CA 3.43Å; V27-Y59 PolarHBondContact O-N 3.26Å; V27-V81 HydrophobicContact CG1-CG1 3.73Å; V27-F83 HydrophobicContact CB-CD1 4.49Å; V27-F83 HydrophobicContact CG1-CD1 4.28Å; V27-F83 HydrophobicContact CG1-CE1 3.9Å; V27-F83 HydrophobicContact CG2-CD1 3.91Å; V27-F83 HydrophobicContact CG2-CE1 3.99Å; V27-I116 HydrophobicContact CG2-CD1 4.16Å; V27-I116 HydrophobicContact CG2-CG1 4.21Å; V27-I116 HydrophobicContact CG2-CG2 4.45Å
28I96.6Very high93.8Very high0 Ų042.6 Ų42.60%021%0.214CC..EExtended strand (participates in β ladder)trans-119.9121.3178.8-51-171.4000109.2V14 I18 V26 F30 Y59 V61 V81 M82 F84V14-I28 HydrophobicContact CG1-CD1 3.98Å; I18-I28 HydrophobicContact CD1-CD1 3.86Å; I18-I28 HydrophobicContact CG1-CD1 3.79Å; V26-I28 HydrophobicContact CG1-CD1 3.92Å; V26-I28 HydrophobicContact CG1-CG1 3.72Å; I28-F30 HydrophobicContact CB-CD2 4.43Å; I28-F30 HydrophobicContact CB-CE2 3.88Å; I28-F30 HydrophobicContact CB-CZ 4.23Å; I28-F30 HydrophobicContact CD1-CZ 4.5Å; I28-F30 HydrophobicContact CG2-CD1 4.36Å; I28-F30 HydrophobicContact CG2-CD2 3.92Å; I28-F30 HydrophobicContact CG2-CE1 3.99Å; I28-F30 HydrophobicContact CG2-CE2 3.53Å; I28-F30 HydrophobicContact CG2-CG 4.32Å; I28-F30 HydrophobicContact CG2-CZ 3.56Å; I28-Y59 WeakPolarHBondContact CA-O 3.38Å; I28-V61 HydrophobicContact CG2-CB 4.29Å; I28-V61 HydrophobicContact CG2-CG2 3.48Å; I28-V61 VanDerWaalsContact CG2-CG2 3.48Å; I28-V81 WeakPolarHBondContact O-CA 3.16Å; I28-M82 PolarHBondContact N-O 3.24Å; I28-M82 PolarHBondContact O-N 2.96Å; I28-F84 HydrophobicContact CB-CE2 4.46Å; I28-F84 HydrophobicContact CD1-CD2 4.05Å; I28-F84 HydrophobicContact CD1-CE2 3.92Å; I28-F84 HydrophobicContact CG1-CD2 4.2Å; I28-F84 HydrophobicContact CG1-CE2 4.18Å
29R96.3Very high93.7Very high0 Ų047.1 Ų47.10%024%0.236CC..EExtended strand (participates in β ladder)trans-91.7116.3167.4-173-83-68.5160.6-6.7108.9G31 D33 M41 D42 L45 Y59 V60 V61 T80 V81R29-G31 PolarHBondContact NH1-O 3.06Å; R29-D33 IonicContact CZ-OD1 2.67Å; R29-D33 IonicContact NH1-OD1 2.76Å; R29-D33 PolarHBondContact NH1-OD1 2.89Å; R29-D33 IonicContact NH2-OD1 3.36Å; R29-D33 PolarHBondContact NH2-OD1 3.07Å; R29-M41 HydrophobicContact CG-CG 4.38Å; R29-D42 IonicContact CZ-OD1 3.28Å; R29-D42 IonicContact CZ-OD2 3.15Å; R29-D42 IonicContact NE-OD1 2.76Å; R29-D42 PolarHBondContact NE-OD1 3.12Å; R29-D42 IonicContact NE-OD2 2.67Å; R29-D42 VanDerWaalsContact NH2-CG 3.31Å; R29-D42 IonicContact NH2-OD1 3.69Å; R29-D42 PolarHBondContact NH2-OD1 2.75Å; R29-D42 VanDerWaalsContact NH2-OD1 3.14Å; R29-D42 IonicContact NH2-OD2 3.73Å; R29-D42 PolarHBondContact NH2-OD2 2.73Å; R29-L45 HydrophobicContact CB-CD1 3.8Å; R29-L45 HydrophobicContact CG-CD1 4.28Å; R29-Y59 PolarHBondContact N-O 2.85Å; R29-V60 HydrophobicContact CB-CG1 4.27Å; R29-V60 CarbonylContact O-C 3.38Å; R29-V60 WeakPolarHBondContact O-CA 3.48Å; R29-V61 PolarHBondContact NH1-O 3.01Å; R29-V61 PolarHBondContact O-N 3.33Å; R29-T80 CarbonylContact C-O 3.51Å; R29-T80 WeakPolarHBondContact CA-O 3.49Å; R29-V81 HydrophobicContact CB-CG2 4.31Å; R29-V81 HydrophobicContact CG-CG2 4.14Å
30F96Very high93.7Very high0 Ų048 Ų480%024%0.236CC..EExtended strand (participates in β ladder)trans-99.5127.7169.2-60.7-89.1000109.6V14 I28 V61 I63 F69 Y73 L75 T80 M82V14-F30 HydrophobicContact CG1-CZ 4.46Å; I28-F30 HydrophobicContact CB-CD2 4.43Å; I28-F30 HydrophobicContact CB-CE2 3.88Å; I28-F30 HydrophobicContact CB-CZ 4.23Å; I28-F30 HydrophobicContact CD1-CZ 4.5Å; I28-F30 HydrophobicContact CG2-CD1 4.36Å; I28-F30 HydrophobicContact CG2-CD2 3.92Å; I28-F30 HydrophobicContact CG2-CE1 3.99Å; I28-F30 HydrophobicContact CG2-CE2 3.53Å; I28-F30 HydrophobicContact CG2-CG 4.32Å; I28-F30 HydrophobicContact CG2-CZ 3.56Å; F30-V61 WeakPolarHBondContact CA-O 3.27Å; F30-V61 HydrophobicContact CD1-CB 3.61Å; F30-V61 HydrophobicContact CD1-CG1 3.62Å; F30-V61 HydrophobicContact CD1-CG2 4.16Å; F30-V61 HydrophobicContact CE1-CB 3.94Å; F30-V61 HydrophobicContact CE1-CG1 3.84Å; F30-V61 HydrophobicContact CE1-CG2 4Å; F30-V61 HydrophobicContact CG-CB 4.38Å; F30-I63 HydrophobicContact CB-CG2 3.74Å; F30-I63 HydrophobicContact CD1-CG2 4.46Å; F30-F69 HydrophobicContact CE1-CB 4.37Å; F30-F69 HydrophobicContact CE1-CD2 4.15Å; F30-F69 HydrophobicContact CE1-CG 4.46Å; F30-Y73 HydrophobicContact CE2-CD2 4.4Å; F30-Y73 HydrophobicContact CZ-CD2 4.26Å; F30-Y73 HydrophobicContact CZ-CE2 4.36Å; F30-L75 HydrophobicContact CB-CD1 3.9Å; F30-L75 HydrophobicContact CB-CD2 4.25Å; F30-L75 HydrophobicContact CD1-CD1 3.67Å; F30-L75 HydrophobicContact CD2-CD1 4.24Å; F30-L75 HydrophobicContact CD2-CD2 4.19Å; F30-L75 HydrophobicContact CE1-CD1 4.21Å; F30-L75 HydrophobicContact CG-CD1 3.7Å; F30-L75 HydrophobicContact CG-CD2 4.27Å; F30-T80 WeakPolarHBondContact CB-OG1 3.37Å; F30-T80 PolarHBondContact N-O 3.44Å; F30-T80 PolarHBondContact O-N 3.45Å; F30-T80 PolarHBondContact O-OG1 2.91Å; F30-M82 HydrophobicContact CD2-CG 4.35Å; F30-M82 HydrophobicContact CD2-SD 4.23Å; F30-M82 HydrophobicContact CE2-CB 4.29Å; F30-M82 HydrophobicContact CE2-CG 4.24Å; F30-M82 HydrophobicContact CE2-SD 3.88Å
31G94.6Very high93.8Very high0 Ų045.3 Ų45.30%022%0.217CC..EExtended strand (participates in β ladder)trans162-173.2174.700000111R29 V61 D62 P78R29-G31 PolarHBondContact NH1-O 3.06Å; G31-V61 PolarHBondContact N-O 3.22Å; G31-D62 WeakPolarHBondContact O-CA 3.36Å; G31-P78 WeakPolarHBondContact CA-O 3.42Å
32H93.1Very high94Very high29 Ų2944.6 Ų44.613%0.13421%0.214CC..  trans-95.9132.5179.8-60.5-55.9000111.8W34 D35 C38 D62 I63 T64H32-W34 HydrophobicContact CB-CD2 3.88Å; H32-W34 VanDerWaalsContact CB-CE2 3.42Å; H32-W34 HydrophobicContact CB-CG 4.17Å; H32-W34 HydrophobicContact CB-CH2 4.4Å; H32-W34 HydrophobicContact CB-CZ2 3.73Å; H32-W34 AromaticContact CD2-CH2 3.88Å; H32-W34 AromaticContact CD2-CZ2 3.43Å; H32-W34 VanDerWaalsContact CD2-CZ2 3.43Å; H32-W34 WeakPolarHBondContact CD2-CZ2 3.46Å; H32-W34 AromaticContact CG-CE2 3.67Å; H32-W34 AromaticContact CG-CZ2 3.51Å; H32-W34 AromaticContact CG-NE1 3.77Å; H32-W34 PolarHBondContact O-N 3.28Å; H32-D35 HydrophobicContact CB-CB 4.32Å; H32-D35 WeakPolarHBondContact O-CB 3.37Å; H32-D35 PolarHBondContact O-N 3.08Å; H32-C38 WeakPolarHBondContact O-CB 3.29Å; H32-C38 PolarHBondContact O-SG 2.89Å; H32-C38 VanDerWaalsContact O-SG 3.4Å; H32-D62 IonicContact CE1-OD1 3.6Å; H32-D62 IonicContact ND1-OD1 3.48Å; H32-D62 PolarHBondContact ND1-OD1 3.39Å; H32-D62 IonicContact ND1-OD2 3.14Å; H32-I63 WeakPolarHBondContact CE1-CG1 3.43Å; H32-I63 WeakPolarHBondContact NE2-CG1 3.14Å; H32-T64 PolarHBondContact CE1-OG1 2.95Å
33D90.2Very high94.2Very high38 Ų3843 Ų4320%0.20321%0.206CC..THydrogen-bonded Turntrans-59.1-23.9179-75.517.3000113.7S2 H7 R29 M39S2-D33 WeakPolarHBondContact CB-OD2 3.38Å; S2-D33 PolarHBondContact OG-OD2 2.84Å; H7-D33 IonicContact CD2-OD2 3.06Å; H7-D33 IonicContact CE1-OD2 3.68Å; H7-D33 IonicContact NE2-OD1 3.57Å; H7-D33 IonicContact NE2-OD2 3.74Å; H7-D33 PolarHBondContact NE2-OD2 3.19Å; R29-D33 IonicContact CZ-OD1 2.67Å; R29-D33 IonicContact NH1-OD1 2.76Å; R29-D33 PolarHBondContact NH1-OD1 2.89Å; R29-D33 IonicContact NH2-OD1 3.36Å; R29-D33 PolarHBondContact NH2-OD1 3.07Å; D33-M39 WeakPolarHBondContact O-CE 3.44Å; D33-M39 WeakPolarHBondContact O-CG 3.43Å
34W91Very high94.3Very high167 Ų16738.6 Ų38.663%0.63318%0.183SC*.THydrogen-bonded Turntrans-87-1017854.8-100.1000113.6H32H32-W34 HydrophobicContact CB-CD2 3.88Å; H32-W34 VanDerWaalsContact CB-CE2 3.42Å; H32-W34 HydrophobicContact CB-CG 4.17Å; H32-W34 HydrophobicContact CB-CH2 4.4Å; H32-W34 HydrophobicContact CB-CZ2 3.73Å; H32-W34 AromaticContact CD2-CH2 3.88Å; H32-W34 AromaticContact CD2-CZ2 3.43Å; H32-W34 VanDerWaalsContact CD2-CZ2 3.43Å; H32-W34 WeakPolarHBondContact CD2-CZ2 3.46Å; H32-W34 AromaticContact CG-CE2 3.67Å; H32-W34 AromaticContact CG-CZ2 3.51Å; H32-W34 AromaticContact CG-NE1 3.77Å; H32-W34 PolarHBondContact O-N 3.28Å
35D93.3Very high94.3Very high24 Ų2435 Ų3513%0.12817%0.17CC..SBendtrans-74.5131.8178.4-175.4-90.8000110.7H32 T37 C38 M39H32-D35 HydrophobicContact CB-CB 4.32Å; H32-D35 WeakPolarHBondContact O-CB 3.37Å; H32-D35 PolarHBondContact O-N 3.08Å; D35-T37 PolarHBondContact O-N 2.87Å; D35-T37 WeakPolarHBondContact OD1-CA 3.42Å; D35-T37 WeakPolarHBondContact OD1-CB 3.35Å; D35-T37 PolarHBondContact OD1-N 3.18Å; D35-T37 PolarHBondContact OD1-OG1 2.86Å; D35-C38 HydrophobicContact CB-CB 4.11Å; D35-C38 WeakPolarHBondContact O-CB 3.49Å; D35-C38 PolarHBondContact O-N 2.88Å; D35-C38 VanDerWaalsContact O-N 3.11Å; D35-C38 PolarHBondContact OD1-N 2.8Å; D35-M39 WeakPolarHBondContact O-CG 3.41Å; D35-M39 PolarHBondContact O-N 3.48Å
36P93.3Very high94.1Very high89 Ų8939.5 Ų39.558%0.57819%0.189SC*.Hα-helixtrans-57.8-31.9-179.4-26.134.8000114.3K40P36-K40 WeakPolarHBondContact O-CG 3.44Å; P36-K40 PolarHBondContact O-N 3.13Å
37T93.1Very high93.9Very high46 Ų4644.3 Ų44.328%0.28221%0.21SC..Hα-helixtrans-70.9-44.7177.5-420000110.1D35 K40 M41 C79 A105D35-T37 PolarHBondContact O-N 2.87Å; D35-T37 WeakPolarHBondContact OD1-CA 3.42Å; D35-T37 WeakPolarHBondContact OD1-CB 3.35Å; D35-T37 PolarHBondContact OD1-N 3.18Å; D35-T37 PolarHBondContact OD1-OG1 2.86Å; T37-K40 PolarHBondContact O-N 2.95Å; T37-M41 PolarHBondContact O-N 2.8Å; T37-C79 HydrophobicContact CG2-CB 3.82Å; T37-A105 HydrophobicContact CG2-CB 3.88Å; T37-A105 WeakPolarHBondContact O-CB 3.41Å
38C94Very high93.8Very high0 Ų044.3 Ų44.30%021%0.21CC..Hα-helixtrans-61.9-43.3174-72.80000111.7H32 D35 K40 M41 D42 P78 C79H32-C38 WeakPolarHBondContact O-CB 3.29Å; H32-C38 PolarHBondContact O-SG 2.89Å; H32-C38 VanDerWaalsContact O-SG 3.4Å; D35-C38 HydrophobicContact CB-CB 4.11Å; D35-C38 WeakPolarHBondContact O-CB 3.49Å; D35-C38 PolarHBondContact O-N 2.88Å; D35-C38 VanDerWaalsContact O-N 3.11Å; D35-C38 PolarHBondContact OD1-N 2.8Å; C38-K40 VanDerWaalsContact C-N 3.32Å; C38-K40 PolarHBondContact O-N 2.99Å; C38-M41 PolarHBondContact O-N 2.74Å; C38-D42 VanDerWaalsContact O-CB 3.32Å; C38-D42 WeakPolarHBondContact O-CB 3.4Å; C38-D42 VanDerWaalsContact O-CG 3.23Å; C38-D42 PolarHBondContact O-N 3.22Å; C38-P78 PolarHBondContact SG-O 3.06Å; C38-C79 VanDerWaalsContact SG-CB 3.5Å
39M92.7Very high93.7Very high100 Ų10045.6 Ų45.649%0.49322%0.221SC..Hα-helixtrans-58.7-43.5178.4-70.8-167-16900112.3D33 D35 E43D33-M39 WeakPolarHBondContact O-CE 3.44Å; D33-M39 WeakPolarHBondContact O-CG 3.43Å; D35-M39 WeakPolarHBondContact O-CG 3.41Å; D35-M39 PolarHBondContact O-N 3.48Å; M39-E43 PolarHBondContact O-N 2.88Å
40K93Very high93.6Very high119 Ų11951.6 Ų51.652%0.51725%0.249SC..Hα-helixtrans-63.4-46175.8-74.2-179.4178.3-172.70111.5P36 T37 C38 E43 V44 A105P36-K40 WeakPolarHBondContact O-CG 3.44Å; P36-K40 PolarHBondContact O-N 3.13Å; T37-K40 PolarHBondContact O-N 2.95Å; C38-K40 VanDerWaalsContact C-N 3.32Å; C38-K40 PolarHBondContact O-N 2.99Å; K40-E43 PolarHBondContact O-N 2.78Å; K40-V44 PolarHBondContact O-N 3.37Å; K40-A105 HydrophobicContact CB-CB 3.76Å
41M94.3Very high93.5Very high1 Ų158 Ų581%0.00528%0.277CS..Hα-helixtrans-63.5-42.9178.9-171.763.1-162.200111.7R29 T37 C38 E43 V44 L45 V81 A105 L106R29-M41 HydrophobicContact CG-CG 4.38Å; T37-M41 PolarHBondContact O-N 2.8Å; C38-M41 PolarHBondContact O-N 2.74Å; M41-E43 VanDerWaalsContact C-N 3.32Å; M41-E43 PolarHBondContact O-N 2.89Å; M41-V44 PolarHBondContact O-N 3.18Å; M41-V44 VanDerWaalsContact O-N 3.15Å; M41-L45 HydrophobicContact CE-CD1 4.16Å; M41-L45 HydrophobicContact CE-CD2 3.73Å; M41-L45 HydrophobicContact CE-CG 3.77Å; M41-L45 HydrophobicContact CG-CD1 4.13Å; M41-L45 HydrophobicContact CG-CG 4.32Å; M41-L45 WeakPolarHBondContact O-CB 3.31Å; M41-L45 WeakPolarHBondContact O-CG 3.33Å; M41-L45 PolarHBondContact O-N 3.06Å; M41-V81 HydrophobicContact CE-CB 4.45Å; M41-V81 HydrophobicContact CE-CG1 4.36Å; M41-V81 HydrophobicContact CE-CG2 3.64Å; M41-V81 HydrophobicContact CG-CG2 3.86Å; M41-V81 HydrophobicContact SD-CG2 4.19Å; M41-A105 HydrophobicContact CB-CB 4.24Å; M41-L106 HydrophobicContact CE-CD1 4.18Å; M41-L106 HydrophobicContact SD-CB 4.17Å; M41-L106 HydrophobicContact SD-CG 4.37Å
42D94.2Very high93.6Very high9 Ų958 Ų585%0.04828%0.277CS..Hα-helixtrans-61.9-38.8177.7-76.70.6000112R29 C38 V44 L45 F46R29-D42 IonicContact CZ-OD1 3.28Å; R29-D42 IonicContact CZ-OD2 3.15Å; R29-D42 IonicContact NE-OD1 2.76Å; R29-D42 PolarHBondContact NE-OD1 3.12Å; R29-D42 IonicContact NE-OD2 2.67Å; R29-D42 VanDerWaalsContact NH2-CG 3.31Å; R29-D42 IonicContact NH2-OD1 3.69Å; R29-D42 PolarHBondContact NH2-OD1 2.75Å; R29-D42 VanDerWaalsContact NH2-OD1 3.14Å; R29-D42 IonicContact NH2-OD2 3.73Å; R29-D42 PolarHBondContact NH2-OD2 2.73Å; C38-D42 VanDerWaalsContact O-CB 3.32Å; C38-D42 WeakPolarHBondContact O-CB 3.4Å; C38-D42 VanDerWaalsContact O-CG 3.23Å; C38-D42 PolarHBondContact O-N 3.22Å; D42-V44 VanDerWaalsContact C-N 3.31Å; D42-V44 PolarHBondContact O-N 3.09Å; D42-L45 PolarHBondContact O-N 3.42Å; D42-F46 WeakPolarHBondContact O-CB 3.31Å; D42-F46 PolarHBondContact O-N 3.12Å
43E92.9Very high93.6Very high106 Ų10661.1 Ų61.150%0.49529%0.29SS..Hα-helixtrans-61.9-41.5174.8-169.4-172.7156.900111.3M39 K40 M41 K47M39-E43 PolarHBondContact O-N 2.88Å; K40-E43 PolarHBondContact O-N 2.78Å; M41-E43 VanDerWaalsContact C-N 3.32Å; M41-E43 PolarHBondContact O-N 2.89Å; E43-K47 WeakPolarHBondContact O-CG 3.12Å; E43-K47 PolarHBondContact O-N 2.85Å; E43-K47 VanDerWaalsContact O-N 3.12Å; E43-K47 VanDerWaalsContact OE1-CE 3.32Å; E43-K47 WeakPolarHBondContact OE1-CE 3.4Å; E43-K47 IonicContact OE1-NZ 3.12Å; E43-K47 PolarHBondContact OE1-NZ 3.31Å
44V94.5Very high93.8Very high7 Ų765.6 Ų65.64%0.04231%0.314CS..Hα-helixtrans-66.3-50175.9172.20000111K40 M41 D42 F46 K47 I48 L106 P109 C112K40-V44 PolarHBondContact O-N 3.37Å; M41-V44 PolarHBondContact O-N 3.18Å; M41-V44 VanDerWaalsContact O-N 3.15Å; D42-V44 VanDerWaalsContact C-N 3.31Å; D42-V44 PolarHBondContact O-N 3.09Å; V44-F46 VanDerWaalsContact C-N 3.27Å; V44-F46 PolarHBondContact O-N 2.85Å; V44-K47 PolarHBondContact O-N 2.77Å; V44-K47 VanDerWaalsContact O-N 3.14Å; V44-I48 WeakPolarHBondContact O-CG1 3.16Å; V44-I48 PolarHBondContact O-N 3.15Å; V44-I48 VanDerWaalsContact O-N 3.15Å; V44-L106 WeakPolarHBondContact CG2-O 3.21Å; V44-P109 HydrophobicContact CG1-CB 4.47Å; V44-C112 HydrophobicContact CG1-CB 3.79Å
45L95.3Very high94Very high0 Ų059.5 Ų59.50%029%0.292CS..Hα-helixtrans-56.6-41.3177.2-74.8179.8000111.9L5 V27 R29 M41 D42 I48 A49 V58L5-L45 HydrophobicContact CD1-CB 3.85Å; V27-L45 HydrophobicContact CG1-CD2 4.21Å; R29-L45 HydrophobicContact CB-CD1 3.8Å; R29-L45 HydrophobicContact CG-CD1 4.28Å; M41-L45 HydrophobicContact CE-CD1 4.16Å; M41-L45 HydrophobicContact CE-CD2 3.73Å; M41-L45 HydrophobicContact CE-CG 3.77Å; M41-L45 HydrophobicContact CG-CD1 4.13Å; M41-L45 HydrophobicContact CG-CG 4.32Å; M41-L45 WeakPolarHBondContact O-CB 3.31Å; M41-L45 WeakPolarHBondContact O-CG 3.33Å; M41-L45 PolarHBondContact O-N 3.06Å; D42-L45 PolarHBondContact O-N 3.42Å; L45-I48 HydrophobicContact CD2-CD1 4.23Å; L45-I48 VanDerWaalsContact O-CG1 3.27Å; L45-I48 WeakPolarHBondContact O-CG1 3.48Å; L45-I48 PolarHBondContact O-N 3.28Å; L45-A49 WeakPolarHBondContact O-CB 3.42Å; L45-A49 PolarHBondContact O-N 2.67Å; L45-V58 HydrophobicContact CB-CG1 4.05Å; L45-V58 HydrophobicContact CD1-CG1 4.1Å; L45-V58 HydrophobicContact CD2-CG1 4.05Å; L45-V58 HydrophobicContact CG-CG1 4.29Å
46F93.7Very high94.2Very high94 Ų9458.5 Ų58.541%0.41229%0.287SS..Hα-helixtrans-63.5-44.5176.6177.5-111.6000112.3M4 D42 V44 I48 A49M4-F46 HydrophobicContact CB-CD2 3.68Å; M4-F46 HydrophobicContact CB-CE2 3.29Å; M4-F46 HydrophobicContact CB-CZ 4.18Å; M4-F46 HydrophobicContact CE-CZ 4.11Å; M4-F46 HydrophobicContact CG-CD2 4.48Å; M4-F46 HydrophobicContact CG-CE2 3.77Å; M4-F46 HydrophobicContact CG-CZ 4.17Å; M4-F46 HydrophobicContact SD-CE1 4.47Å; M4-F46 HydrophobicContact SD-CE2 3.37Å; M4-F46 WeakPolarHBondContact SD-CE2 3.19Å; M4-F46 HydrophobicContact SD-CZ 3.32Å; M4-F46 WeakPolarHBondContact SD-CZ 3.2Å; D42-F46 WeakPolarHBondContact O-CB 3.31Å; D42-F46 PolarHBondContact O-N 3.12Å; V44-F46 VanDerWaalsContact C-N 3.27Å; V44-F46 PolarHBondContact O-N 2.85Å; F46-I48 PolarHBondContact O-N 2.87Å; F46-A49 PolarHBondContact O-N 2.8Å
47K93.6Very high94.3Very high101 Ų10154.6 Ų54.644%0.43926%0.262SS..Hα-helixtrans-62.7-28.4177.3-74.4171.6-174.3166.80113.3E43 V44 P109E43-K47 WeakPolarHBondContact O-CG 3.12Å; E43-K47 PolarHBondContact O-N 2.85Å; E43-K47 VanDerWaalsContact O-N 3.12Å; E43-K47 VanDerWaalsContact OE1-CE 3.32Å; E43-K47 WeakPolarHBondContact OE1-CE 3.4Å; E43-K47 IonicContact OE1-NZ 3.12Å; E43-K47 PolarHBondContact OE1-NZ 3.31Å; V44-K47 PolarHBondContact O-N 2.77Å; V44-K47 VanDerWaalsContact O-N 3.14Å; K47-P109 HydrophobicContact CD-CG 4.05Å
48I94.9Very high94.5Very high0 Ų053 Ų530%025%0.252CS..Hα-helixtrans-98.2-21.6-177.167.3152.8000113.7V44 L45 F46 E50 K51 V52 P109 C112 I113 I116V44-I48 WeakPolarHBondContact O-CG1 3.16Å; V44-I48 PolarHBondContact O-N 3.15Å; V44-I48 VanDerWaalsContact O-N 3.15Å; L45-I48 HydrophobicContact CD2-CD1 4.23Å; L45-I48 VanDerWaalsContact O-CG1 3.27Å; L45-I48 WeakPolarHBondContact O-CG1 3.48Å; L45-I48 PolarHBondContact O-N 3.28Å; F46-I48 PolarHBondContact O-N 2.87Å; I48-E50 VanDerWaalsContact C-N 3.28Å; I48-E50 PolarHBondContact O-N 3.14Å; I48-K51 WeakPolarHBondContact O-CA 3.36Å; I48-K51 WeakPolarHBondContact O-CB 3.38Å; I48-K51 PolarHBondContact O-N 3.33Å; I48-V52 HydrophobicContact CB-CG1 4.44Å; I48-V52 HydrophobicContact CD1-CG1 4.41Å; I48-V52 WeakPolarHBondContact O-CG2 3.32Å; I48-V52 PolarHBondContact O-N 2.78Å; I48-P109 HydrophobicContact CG2-CB 3.73Å; I48-P109 WeakPolarHBondContact CG2-O 3.45Å; I48-C112 HydrophobicContact CD1-CB 4.11Å; I48-C112 WeakPolarHBondContact CD1-SG 3.34Å; I48-I113 HydrophobicContact CB-CD1 4.33Å; I48-I113 HydrophobicContact CB-CG1 3.94Å; I48-I113 HydrophobicContact CG2-CD1 3.83Å; I48-I113 HydrophobicContact CG2-CG1 3.68Å; I48-I116 HydrophobicContact CD1-CD1 3.31Å
49A94.5Very high94.5Very high27 Ų2754.8 Ų54.822%0.22326%0.259CS..Hα-helixtrans-50.8-46.8-172.600000112.5L5 L45 F46 K51 K53L5-A49 HydrophobicContact CD2-CB 4.02Å; L45-A49 WeakPolarHBondContact O-CB 3.42Å; L45-A49 PolarHBondContact O-N 2.67Å; F46-A49 PolarHBondContact O-N 2.8Å; A49-K51 PolarHBondContact O-N 3.49Å; A49-K53 PolarHBondContact O-N 3.15Å; A49-K53 VanDerWaalsContact O-N 3.13Å
50E93Very high94.7Very high126 Ų12650 Ų5059%0.58924%0.236SC*.Hα-helixtrans-69.8-31.6178.8-174.558.8-16200112.9I48 K53I48-E50 VanDerWaalsContact C-N 3.28Å; I48-E50 PolarHBondContact O-N 3.14Å; E50-K53 WeakPolarHBondContact O-CD 2.95Å; E50-K53 WeakPolarHBondContact O-CG 3.29Å; E50-K53 WeakPolarHBondContact OE1-CE 3.23Å; E50-K53 IonicContact OE1-NZ 3.02Å; E50-K53 PolarHBondContact OE1-NZ 3.06Å
51K94.7Very high94.8Very high136 Ų13644.4 Ų44.459%0.59121%0.211SC*.Hα-helixtrans-73.9-35.5179.7-62.5-179.9177.7-178.10112I48 A49 I113I48-K51 WeakPolarHBondContact O-CA 3.36Å; I48-K51 WeakPolarHBondContact O-CB 3.38Å; I48-K51 PolarHBondContact O-N 3.33Å; A49-K51 PolarHBondContact O-N 3.49Å; K51-I113 HydrophobicContact CB-CD1 4.49Å; K51-I113 HydrophobicContact CD-CD1 3.86Å
52V95.5Very high94.8Very high0 Ų045.7 Ų45.70%022%0.218CC..Hα-helixtrans-95-3.9-176.8-54.10000113.6I48 N54 F55 A56 V58 I113I48-V52 HydrophobicContact CB-CG1 4.44Å; I48-V52 HydrophobicContact CD1-CG1 4.41Å; I48-V52 WeakPolarHBondContact O-CG2 3.32Å; I48-V52 PolarHBondContact O-N 2.78Å; V52-N54 PolarHBondContact O-N 2.81Å; V52-F55 HydrophobicContact CB-CE1 4.08Å; V52-F55 HydrophobicContact CB-CE2 4.09Å; V52-F55 HydrophobicContact CB-CZ 3.77Å; V52-F55 HydrophobicContact CG1-CE1 4.28Å; V52-F55 HydrophobicContact CG1-CE2 4.18Å; V52-F55 HydrophobicContact CG1-CZ 3.66Å; V52-F55 PolarHBondContact O-N 2.69Å; V52-A56 HydrophobicContact CB-CB 4.09Å; V52-A56 HydrophobicContact CG2-CB 3.9Å; V52-A56 PolarHBondContact O-N 3.2Å; V52-V58 HydrophobicContact CG2-CG2 4.35Å; V52-I113 HydrophobicContact CG1-CG1 3.97Å
53K94.1Very high94.8Very high93 Ų9346.2 Ų46.240%0.40422%0.221SC..THydrogen-bonded Turntrans-49.4-28.9-173.373.8-177.5179.6178.40115.8R24 A49 E50 F55 A56R24-K53 VanDerWaalsContact CD-O 3.31Å; R24-K53 WeakPolarHBondContact CD-O 3.47Å; R24-K53 PolarHBondContact NH1-O 2.67Å; A49-K53 PolarHBondContact O-N 3.15Å; A49-K53 VanDerWaalsContact O-N 3.13Å; E50-K53 WeakPolarHBondContact O-CD 2.95Å; E50-K53 WeakPolarHBondContact O-CG 3.29Å; E50-K53 WeakPolarHBondContact OE1-CE 3.23Å; E50-K53 IonicContact OE1-NZ 3.02Å; E50-K53 PolarHBondContact OE1-NZ 3.06Å; K53-F55 VanDerWaalsContact C-N 3.34Å; K53-A56 WeakPolarHBondContact CA-O 3.48Å
54N94.4Very high94.8Very high132 Ų13246.3 Ų46.371%0.70623%0.229SC*.THydrogen-bonded Turntrans-74.2-22.9-178.9-67.4-23.3000113.2V52V52-N54 PolarHBondContact O-N 2.81Å
55F95.3Very high94.7Very high40 Ų4050.8 Ų50.818%0.17525%0.249CC..THydrogen-bonded Turntrans-136.3-4.4-175.364.4-90.6000114.1R24 V25 V52 K53 I116 E117 Y120R24-F55 CarbonylContact C-O 3.57Å; R24-F55 VanDerWaalsContact CA-O 3.31Å; R24-F55 WeakPolarHBondContact CA-O 3.3Å; V25-F55 PolarHBondContact N-O 3.09Å; V52-F55 HydrophobicContact CB-CE1 4.08Å; V52-F55 HydrophobicContact CB-CE2 4.09Å; V52-F55 HydrophobicContact CB-CZ 3.77Å; V52-F55 HydrophobicContact CG1-CE1 4.28Å; V52-F55 HydrophobicContact CG1-CE2 4.18Å; V52-F55 HydrophobicContact CG1-CZ 3.66Å; V52-F55 PolarHBondContact O-N 2.69Å; K53-F55 VanDerWaalsContact C-N 3.34Å; F55-I116 HydrophobicContact CD2-CG2 4.13Å; F55-I116 HydrophobicContact CE2-CB 4.38Å; F55-I116 HydrophobicContact CE2-CG2 3.7Å; F55-E117 HydrophobicContact CE2-CB 4.35Å; F55-Y120 HydrophobicContact CB-CD1 4.01Å; F55-Y120 HydrophobicContact CB-CD2 3.99Å; F55-Y120 HydrophobicContact CB-CE1 3.91Å; F55-Y120 HydrophobicContact CB-CE2 3.89Å; F55-Y120 HydrophobicContact CB-CG 4.03Å; F55-Y120 HydrophobicContact CD2-CD1 4.32Å; F55-Y120 HydrophobicContact CD2-CG 4.11Å; F55-Y120 HydrophobicContact CG-CD1 4.41Å; F55-Y120 HydrophobicContact CG-CG 4.47Å
56A96.7Very high94.6Very high2 Ų250.8 Ų50.82%0.01725%0.249CC..EExtended strand (participates in β ladder)trans-144.5151.517400000112V25 V27 V52 K53 I116V25-A56 HydrophobicContact CB-CB 4.17Å; V25-A56 CarbonylContact O-C 3.53Å; V25-A56 WeakPolarHBondContact O-CA 3.32Å; V25-A56 WeakPolarHBondContact O-CB 3.48Å; V27-A56 HydrophobicContact CG2-CB 4.32Å; V52-A56 HydrophobicContact CB-CB 4.09Å; V52-A56 HydrophobicContact CG2-CB 3.9Å; V52-A56 PolarHBondContact O-N 3.2Å; K53-A56 WeakPolarHBondContact CA-O 3.48Å; A56-I116 HydrophobicContact CB-CG2 3.49Å; A56-I116 VanDerWaalsContact CB-CG2 3.49Å
57A95.9Very high94.6Very high8 Ų849.6 Ų49.67%0.06625%0.251CS..EExtended strand (participates in β ladder)trans-119.2134.5171.600000108.2E21 V25 V27 Y59E21-A57 HydrophobicContact CG-CB 4.39Å; V25-A57 PolarHBondContact O-N 3.35Å; V27-A57 PolarHBondContact N-O 3.08Å; A57-Y59 HydrophobicContact CB-CE2 3.76Å
58V96.3Very high94.6Very high12 Ų1250 Ų507%0.07326%0.258CS..EExtended strand (participates in β ladder)trans-113.7128.4-175.1-177.80000109.4L5 P6 V27 L45 V52L5-V58 HydrophobicContact CD1-CG1 4.47Å; L5-V58 HydrophobicContact CD2-CB 4.44Å; L5-V58 HydrophobicContact CD2-CG1 4.07Å; P6-V58 WeakPolarHBondContact CD-O 3.45Å; P6-V58 WeakPolarHBondContact CG-O 3.31Å; V27-V58 HydrophobicContact CB-CG2 4.27Å; V27-V58 WeakPolarHBondContact O-CA 3.43Å; L45-V58 HydrophobicContact CB-CG1 4.05Å; L45-V58 HydrophobicContact CD1-CG1 4.1Å; L45-V58 HydrophobicContact CD2-CG1 4.05Å; L45-V58 HydrophobicContact CG-CG1 4.29Å; V52-V58 HydrophobicContact CG2-CG2 4.35Å
59Y95.9Very high94.4Very high38 Ų3850.5 Ų50.515%0.14926%0.26CS..EExtended strand (participates in β ladder)trans-130.8155.3177.9-62.3-80.6000110.9P6 L8 A17 V26 V27 I28 R29 A57P6-Y59 HydrophobicContact CB-CD1 3.87Å; P6-Y59 HydrophobicContact CB-CE1 4.06Å; P6-Y59 HydrophobicContact CG-CD1 3.49Å; P6-Y59 VanDerWaalsContact CG-CD1 3.49Å; P6-Y59 HydrophobicContact CG-CE1 3.74Å; P6-Y59 HydrophobicContact CG-CG 4.36Å; L8-Y59 HydrophobicContact CD1-CD1 3.99Å; L8-Y59 HydrophobicContact CD1-CG 3.86Å; L8-Y59 HydrophobicContact CD2-CD1 3.7Å; L8-Y59 HydrophobicContact CD2-CE1 4.15Å; L8-Y59 HydrophobicContact CD2-CG 4.41Å; L8-Y59 HydrophobicContact CG-CD1 3.95Å; L8-Y59 HydrophobicContact CG-CG 4.24Å; A17-Y59 HydrophobicContact CB-CD2 4.27Å; A17-Y59 HydrophobicContact CB-CE1 4.44Å; A17-Y59 HydrophobicContact CB-CE2 3.98Å; V26-Y59 HydrophobicContact CG1-CD2 3.95Å; V26-Y59 HydrophobicContact CG1-CE2 4.19Å; V27-Y59 PolarHBondContact O-N 3.26Å; I28-Y59 WeakPolarHBondContact CA-O 3.38Å; R29-Y59 PolarHBondContact N-O 2.85Å; A57-Y59 HydrophobicContact CB-CE2 3.76Å
60V95.7Very high94.3Very high0 Ų051 Ų510%026%0.259CS..EExtended strand (participates in β ladder)trans-124.3140.9176.3-60.20000110.2L5 P6 H7 L8 R29L5-V60 HydrophobicContact CB-CG1 3.93Å; L5-V60 HydrophobicContact CB-CG2 4.24Å; L5-V60 HydrophobicContact CD1-CG1 3.78Å; P6-V60 PolarHBondContact O-N 2.85Å; P6-V60 VanDerWaalsContact O-N 3.12Å; H7-V60 WeakPolarHBondContact CA-O 3.2Å; H7-V60 HydrophobicContact CB-CG2 4.25Å; H7-V60 VanDerWaalsContact CD2-CG2 3.44Å; H7-V60 WeakPolarHBondContact CD2-CG2 3.32Å; H7-V60 WeakPolarHBondContact NE2-CG2 3.34Å; L8-V60 PolarHBondContact N-O 3.36Å; R29-V60 HydrophobicContact CB-CG1 4.27Å; R29-V60 CarbonylContact O-C 3.38Å; R29-V60 WeakPolarHBondContact O-CA 3.48Å
61V95.6Very high94.2Very high0 Ų053.4 Ų53.40%027%0.268CS..EExtended strand (participates in β ladder)trans-133.8126.6-175.4179.90000109L8 V14 I28 R29 F30 G31 V66L8-V61 HydrophobicContact CB-CG2 4.07Å; L8-V61 HydrophobicContact CD1-CG2 4.3Å; V14-V61 HydrophobicContact CG2-CG1 4.39Å; V14-V61 HydrophobicContact CG2-CG2 3.8Å; I28-V61 HydrophobicContact CG2-CB 4.29Å; I28-V61 HydrophobicContact CG2-CG2 3.48Å; I28-V61 VanDerWaalsContact CG2-CG2 3.48Å; R29-V61 PolarHBondContact NH1-O 3.01Å; R29-V61 PolarHBondContact O-N 3.33Å; F30-V61 WeakPolarHBondContact CA-O 3.27Å; F30-V61 HydrophobicContact CD1-CB 3.61Å; F30-V61 HydrophobicContact CD1-CG1 3.62Å; F30-V61 HydrophobicContact CD1-CG2 4.16Å; F30-V61 HydrophobicContact CE1-CB 3.94Å; F30-V61 HydrophobicContact CE1-CG1 3.84Å; F30-V61 HydrophobicContact CE1-CG2 4Å; F30-V61 HydrophobicContact CG-CB 4.38Å; G31-V61 PolarHBondContact N-O 3.22Å; V61-V66 HydrophobicContact CG1-CB 3.78Å; V61-V66 HydrophobicContact CG1-CG1 4.43Å; V61-V66 HydrophobicContact CG1-CG2 3.97Å
62D94.3Very high94Very high29 Ų2953.2 Ų53.216%0.15527%0.27CS..  trans-83.5120169.6-166.5-49.9000110.4G31 H32 T64 Q65 V66G31-D62 WeakPolarHBondContact O-CA 3.36Å; H32-D62 IonicContact CE1-OD1 3.6Å; H32-D62 IonicContact ND1-OD1 3.48Å; H32-D62 PolarHBondContact ND1-OD1 3.39Å; H32-D62 IonicContact ND1-OD2 3.14Å; D62-T64 VanDerWaalsContact C-N 3.25Å; D62-T64 PolarHBondContact O-N 2.85Å; D62-T64 WeakPolarHBondContact OD1-CA 3.35Å; D62-T64 WeakPolarHBondContact OD1-CB 3.41Å; D62-T64 PolarHBondContact OD1-N 2.83Å; D62-Q65 HydrophobicContact CB-CB 4.02Å; D62-Q65 PolarHBondContact O-N 2.82Å; D62-Q65 VanDerWaalsContact O-N 3.1Å; D62-V66 PolarHBondContact O-N 2.82Å
63I94Very high93.8Very high20 Ų2055.4 Ų55.410%0.10328%0.279CS..THydrogen-bonded Turntrans-70.7-16.4-177.462.5177.5000113.9F30 H32 N70 L75F30-I63 HydrophobicContact CB-CG2 3.74Å; F30-I63 HydrophobicContact CD1-CG2 4.46Å; H32-I63 WeakPolarHBondContact CE1-CG1 3.43Å; H32-I63 WeakPolarHBondContact NE2-CG1 3.14Å; I63-N70 PolarHBondContact O-ND2 3.36Å; I63-N70 VanDerWaalsContact O-ND2 3.09Å; I63-L75 HydrophobicContact CG2-CD1 4.2Å
64T92.5Very high93.7Very high107 Ų10756.1 Ų56.166%0.65628%0.284SS*.THydrogen-bonded Turntrans-78.2-38.3168.6-67.60000110.6H32 D62H32-T64 PolarHBondContact CE1-OG1 2.95Å; D62-T64 VanDerWaalsContact C-N 3.25Å; D62-T64 PolarHBondContact O-N 2.85Å; D62-T64 WeakPolarHBondContact OD1-CA 3.35Å; D62-T64 WeakPolarHBondContact OD1-CB 3.41Å; D62-T64 PolarHBondContact OD1-N 2.83Å
65Q92.4Very high93.5Very high102 Ų10250.2 Ų50.248%0.47725%0.252SS..THydrogen-bonded Turntrans-76.7-36.3-179.6-168176.114.700112.1H9 D62 P67H9-Q65 PolarHBondContact ND1-NE2 3.12Å; H9-Q65 PolarHBondContact ND1-OE1 3.14Å; D62-Q65 HydrophobicContact CB-CB 4.02Å; D62-Q65 PolarHBondContact O-N 2.82Å; D62-Q65 VanDerWaalsContact O-N 3.1Å; Q65-P67 WeakPolarHBondContact O-CD 3.32Å
66V93.6Very high93.2Very high0 Ų056.6 Ų56.60%028%0.276CS..  trans-123.176.3-178.9-167.20000110V14 V61 D62 D68 F69V14-V66 HydrophobicContact CG2-CG1 4.39Å; V61-V66 HydrophobicContact CG1-CB 3.78Å; V61-V66 HydrophobicContact CG1-CG1 4.43Å; V61-V66 HydrophobicContact CG1-CG2 3.97Å; D62-V66 PolarHBondContact O-N 2.82Å; V66-D68 VanDerWaalsContact C-N 3.27Å; V66-D68 PolarHBondContact O-N 3.24Å; V66-F69 HydrophobicContact CG1-CD2 3.85Å; V66-F69 HydrophobicContact CG1-CE2 3.77Å
67P94Very high92.9Very high68 Ų6859 Ų5944%0.44229%0.288SS..G310 helixtrans-78.7-10-17633-37000113.9Q65 F69 N70Q65-P67 WeakPolarHBondContact O-CD 3.32Å; P67-F69 PolarHBondContact O-N 3.47Å; P67-F69 VanDerWaalsContact O-N 3.11Å; P67-N70 WeakPolarHBondContact O-CB 3.37Å; P67-N70 PolarHBondContact O-N 3.15Å
68D92.5Very high92.6Very high110 Ų11061.6 Ų61.659%0.58831%0.305SS*.G310 helixtrans-55.7-33.5-171.8-60.2-47.1000112.9V66V66-D68 VanDerWaalsContact C-N 3.27Å; V66-D68 PolarHBondContact O-N 3.24Å
69F92.2Very high92.4Very high10 Ų1061 Ų614%0.04430%0.301CS..G310 helixtrans-90.4-10.5-178-56-72.6000114.1V14 F30 V66 P67 K71 M72 Y73 L75V14-F69 HydrophobicContact CB-CD2 4.48Å; V14-F69 HydrophobicContact CB-CE2 3.47Å; V14-F69 VanDerWaalsContact CB-CE2 3.47Å; V14-F69 HydrophobicContact CB-CZ 3.68Å; V14-F69 HydrophobicContact CG1-CD2 4.21Å; V14-F69 HydrophobicContact CG1-CE1 4.33Å; V14-F69 HydrophobicContact CG1-CE2 3.5Å; V14-F69 VanDerWaalsContact CG1-CE2 3.5Å; V14-F69 HydrophobicContact CG1-CZ 3.57Å; V14-F69 HydrophobicContact CG2-CD2 4.49Å; V14-F69 HydrophobicContact CG2-CE2 3.75Å; V14-F69 HydrophobicContact CG2-CZ 4.46Å; F30-F69 HydrophobicContact CE1-CB 4.37Å; F30-F69 HydrophobicContact CE1-CD2 4.15Å; F30-F69 HydrophobicContact CE1-CG 4.46Å; V66-F69 HydrophobicContact CG1-CD2 3.85Å; V66-F69 HydrophobicContact CG1-CE2 3.77Å; P67-F69 PolarHBondContact O-N 3.47Å; P67-F69 VanDerWaalsContact O-N 3.11Å; F69-K71 VanDerWaalsContact C-N 3.29Å; F69-K71 PolarHBondContact O-N 3.06Å; F69-M72 PolarHBondContact O-N 3.43Å; F69-M72 VanDerWaalsContact O-N 3.12Å; F69-Y73 HydrophobicContact CB-CD2 3.76Å; F69-Y73 HydrophobicContact CB-CE2 4.12Å; F69-Y73 HydrophobicContact CD1-CD2 4.28Å; F69-Y73 AromaticContact CD1-CE2 3.77Å; F69-Y73 HydrophobicContact CD1-CE2 3.77Å; F69-Y73 HydrophobicContact CG-CD2 4.31Å; F69-Y73 HydrophobicContact CG-CE2 4.16Å; F69-Y73 PolarHBondContact O-N 2.84Å; F69-L75 HydrophobicContact CB-CD1 4.13Å
70N91.3Very high92.4Very high37 Ų3759.2 Ų59.220%0.19829%0.294CS..THydrogen-bonded Turntrans-60.4-40.6-170.8-65.9-0.7000112.1I63 P67 E74 L75I63-N70 PolarHBondContact O-ND2 3.36Å; I63-N70 VanDerWaalsContact O-ND2 3.09Å; P67-N70 WeakPolarHBondContact O-CB 3.37Å; P67-N70 PolarHBondContact O-N 3.15Å; N70-E74 CarbonylContact O-C 3.55Å; N70-E74 VanDerWaalsContact O-CA 3.27Å; N70-E74 WeakPolarHBondContact O-CA 3.11Å; N70-E74 PolarHBondContact O-N 2.78Å; N70-E74 VanDerWaalsContact O-N 3.12Å; N70-L75 PolarHBondContact O-N 2.84Å
71K90.9Very high92.4Very high178 Ų17859.2 Ų59.277%0.77429%0.294SS*.THydrogen-bonded Turntrans-76.2-40176.4-172.1178.3-179.2-178.90112.1F69F69-K71 VanDerWaalsContact C-N 3.29Å; F69-K71 PolarHBondContact O-N 3.06Å
72M91Very high92.4Very high131 Ų13159.4 Ų59.465%0.64530%0.295SS*.THydrogen-bonded Turntrans-66.9-44-175.6-175.3-175.9-6400111.8F69F69-M72 PolarHBondContact O-N 3.43Å; F69-M72 VanDerWaalsContact O-N 3.12Å
73Y91.2Very high92.5Very high46 Ų4658.2 Ų58.218%0.1829%0.289CS..THydrogen-bonded Turntrans-102.511.4-178.8-61.6-37.5000113.2F30 F69 L75 M82 F84 K101F30-Y73 HydrophobicContact CE2-CD2 4.4Å; F30-Y73 HydrophobicContact CZ-CD2 4.26Å; F30-Y73 HydrophobicContact CZ-CE2 4.36Å; F69-Y73 HydrophobicContact CB-CD2 3.76Å; F69-Y73 HydrophobicContact CB-CE2 4.12Å; F69-Y73 HydrophobicContact CD1-CD2 4.28Å; F69-Y73 AromaticContact CD1-CE2 3.77Å; F69-Y73 HydrophobicContact CD1-CE2 3.77Å; F69-Y73 HydrophobicContact CG-CD2 4.31Å; F69-Y73 HydrophobicContact CG-CE2 4.16Å; F69-Y73 PolarHBondContact O-N 2.84Å; Y73-L75 VanDerWaalsContact C-N 3.32Å; Y73-L75 PolarHBondContact O-N 3.43Å; Y73-M82 HydrophobicContact CD1-CE 3.59Å; Y73-M82 HydrophobicContact CD1-SD 4.19Å; Y73-M82 HydrophobicContact CD2-CE 4.08Å; Y73-M82 HydrophobicContact CD2-SD 3.67Å; Y73-M82 HydrophobicContact CE1-CE 3.95Å; Y73-M82 HydrophobicContact CE2-CE 4.44Å; Y73-M82 HydrophobicContact CE2-SD 4.33Å; Y73-M82 HydrophobicContact CG-CE 3.67Å; Y73-M82 HydrophobicContact CG-SD 3.61Å; Y73-F84 HydrophobicContact CE1-CE1 4.47Å; Y73-F84 HydrophobicContact CE2-CE1 4.46Å; Y73-F84 AromaticContact CE2-CZ 3.92Å; Y73-F84 HydrophobicContact CE2-CZ 3.92Å; Y73-F84 AromaticContact CZ-CE1 3.88Å; Y73-F84 AromaticContact CZ-CZ 3.79Å; Y73-F84 WeakPolarHBondContact OH-CE1 3.41Å; Y73-K101 WeakPolarHBondContact O-CE 3.36Å; Y73-K101 PolarHBondContact O-NZ 3.39Å
74E91.3Very high92.6Very high109 Ų10957.5 Ų57.551%0.50929%0.285SS..THydrogen-bonded Turntrans48.351179.2-59.8179.4145.300112.3N70 Y76 K101N70-E74 CarbonylContact O-C 3.55Å; N70-E74 VanDerWaalsContact O-CA 3.27Å; N70-E74 WeakPolarHBondContact O-CA 3.11Å; N70-E74 PolarHBondContact O-N 2.78Å; N70-E74 VanDerWaalsContact O-N 3.12Å; E74-Y76 VanDerWaalsContact C-N 3.27Å; E74-Y76 HydrophobicContact CB-CD2 4.09Å; E74-Y76 HydrophobicContact CB-CE2 3.68Å; E74-Y76 HydrophobicContact CG-CE2 4.15Å; E74-Y76 PolarHBondContact O-N 2.97Å; E74-K101 PolarHBondContact O-NZ 3.04Å
75L90.8Very high92.7Very high8 Ų852.7 Ų52.74%0.04226%0.255CS..  trans-80.372.6-174.5-52.6175.7000110.2F30 I63 F69 N70 Y73 T80 M82F30-L75 HydrophobicContact CB-CD1 3.9Å; F30-L75 HydrophobicContact CB-CD2 4.25Å; F30-L75 HydrophobicContact CD1-CD1 3.67Å; F30-L75 HydrophobicContact CD2-CD1 4.24Å; F30-L75 HydrophobicContact CD2-CD2 4.19Å; F30-L75 HydrophobicContact CE1-CD1 4.21Å; F30-L75 HydrophobicContact CG-CD1 3.7Å; F30-L75 HydrophobicContact CG-CD2 4.27Å; I63-L75 HydrophobicContact CG2-CD1 4.2Å; F69-L75 HydrophobicContact CB-CD1 4.13Å; N70-L75 PolarHBondContact O-N 2.84Å; Y73-L75 VanDerWaalsContact C-N 3.32Å; Y73-L75 PolarHBondContact O-N 3.43Å; L75-T80 HydrophobicContact CD2-CG2 4.41Å; L75-T80 WeakPolarHBondContact CD2-OG1 3.21Å; L75-M82 HydrophobicContact CD2-SD 4.25Å
76Y88.8Confident92.7Very high174 Ų17454.9 Ų54.968%0.68226%0.259SS*.  trans-102.6-17.7-178.8-52.8-49000113.7E74E74-Y76 VanDerWaalsContact C-N 3.27Å; E74-Y76 HydrophobicContact CB-CD2 4.09Å; E74-Y76 HydrophobicContact CB-CE2 3.68Å; E74-Y76 HydrophobicContact CG-CE2 4.15Å; E74-Y76 PolarHBondContact O-N 2.97Å
77D89.8Confident92.7Very high51 Ų5159.8 Ų59.827%0.27329%0.285SS..SBendtrans-80.8153.3178.6-60.8-63.5000111.1C79 T80 N103D77-C79 PolarHBondContact O-N 3.28Å; D77-T80 HydrophobicContact CB-CG2 3.82Å; D77-N103 HydrophobicContact CB-CB 3.89Å; D77-N103 WeakPolarHBondContact OD2-CB 3.25Å; D77-N103 PolarHBondContact OD2-ND2 2.84Å
78P90.6Very high92.7Very high63 Ų6363.6 Ų63.641%0.40930%0.295SS..SBendtrans-58.2-34.6-178.2-24.733.3000114.3G31 C38G31-P78 WeakPolarHBondContact CA-O 3.42Å; C38-P78 PolarHBondContact SG-O 3.06Å
79C92.6Very high92.7Very high0 Ų060.9 Ų60.90%028%0.278CS..EExtended strand (participates in β ladder)trans-139.1128.3178.3179.50000108.5T37 C38 D77 N103T37-C79 HydrophobicContact CG2-CB 3.82Å; C38-C79 VanDerWaalsContact SG-CB 3.5Å; D77-C79 PolarHBondContact O-N 3.28Å; C79-N103 CarbonylContact O-C 3.6Å; C79-N103 VanDerWaalsContact O-CA 3.32Å; C79-N103 WeakPolarHBondContact O-CA 3.15Å
80T94.9Very high92.9Very high1 Ų160.7 Ų60.71%0.00628%0.278CS..EExtended strand (participates in β ladder)trans-132.2139.1173.456.80000110.3R29 F30 L75 D77 K101 I102 N103R29-T80 CarbonylContact C-O 3.51Å; R29-T80 WeakPolarHBondContact CA-O 3.49Å; F30-T80 WeakPolarHBondContact CB-OG1 3.37Å; F30-T80 PolarHBondContact N-O 3.44Å; F30-T80 PolarHBondContact O-N 3.45Å; F30-T80 PolarHBondContact O-OG1 2.91Å; L75-T80 HydrophobicContact CD2-CG2 4.41Å; L75-T80 WeakPolarHBondContact CD2-OG1 3.21Å; D77-T80 HydrophobicContact CB-CG2 3.82Å; T80-K101 HydrophobicContact CG2-CD 3.79Å; T80-I102 CarbonylContact C-O 3.58Å; T80-I102 VanDerWaalsContact CA-O 3.26Å; T80-I102 WeakPolarHBondContact CA-O 3.17Å; T80-N103 HydrophobicContact CG2-CB 4.42Å
81V95.6Very high93Very high0 Ų062.1 Ų62.10%028%0.284CS..EExtended strand (participates in β ladder)trans-121.4125.8177.4-177.70000108.8V27 I28 R29 M41 F83 K101 I102V27-V81 HydrophobicContact CG1-CG1 3.73Å; I28-V81 WeakPolarHBondContact O-CA 3.16Å; R29-V81 HydrophobicContact CB-CG2 4.31Å; R29-V81 HydrophobicContact CG-CG2 4.14Å; M41-V81 HydrophobicContact CE-CB 4.45Å; M41-V81 HydrophobicContact CE-CG1 4.36Å; M41-V81 HydrophobicContact CE-CG2 3.64Å; M41-V81 HydrophobicContact CG-CG2 3.86Å; M41-V81 HydrophobicContact SD-CG2 4.19Å; V81-F83 HydrophobicContact CG1-CE1 4.33Å; V81-F83 HydrophobicContact CG1-CE2 4.14Å; V81-F83 HydrophobicContact CG1-CZ 3.83Å; V81-K101 WeakPolarHBondContact O-CA 3.25Å; V81-I102 HydrophobicContact CB-CB 4.23Å; V81-I102 PolarHBondContact N-O 2.78Å; V81-I102 PolarHBondContact O-N 3.39Å
82M95.9Very high93Very high3 Ų353.9 Ų53.92%0.01525%0.248CC..EExtended strand (participates in β ladder)trans-122152.3-179.3-63.1-173.272.600110.5I28 F30 Y73 L75 F84 H89 K101I28-M82 PolarHBondContact N-O 3.24Å; I28-M82 PolarHBondContact O-N 2.96Å; F30-M82 HydrophobicContact CD2-CG 4.35Å; F30-M82 HydrophobicContact CD2-SD 4.23Å; F30-M82 HydrophobicContact CE2-CB 4.29Å; F30-M82 HydrophobicContact CE2-CG 4.24Å; F30-M82 HydrophobicContact CE2-SD 3.88Å; Y73-M82 HydrophobicContact CD1-CE 3.59Å; Y73-M82 HydrophobicContact CD1-SD 4.19Å; Y73-M82 HydrophobicContact CD2-CE 4.08Å; Y73-M82 HydrophobicContact CD2-SD 3.67Å; Y73-M82 HydrophobicContact CE1-CE 3.95Å; Y73-M82 HydrophobicContact CE2-CE 4.44Å; Y73-M82 HydrophobicContact CE2-SD 4.33Å; Y73-M82 HydrophobicContact CG-CE 3.67Å; Y73-M82 HydrophobicContact CG-SD 3.61Å; L75-M82 HydrophobicContact CD2-SD 4.25Å; M82-F84 HydrophobicContact CB-CE2 3.69Å; M82-F84 HydrophobicContact CB-CZ 4.02Å; M82-F84 HydrophobicContact CE-CZ 3.98Å; M82-F84 HydrophobicContact SD-CZ 4.34Å; M82-H89 VanDerWaalsContact CE-NE2 3.34Å; M82-H89 WeakPolarHBondContact CE-NE2 3.34Å; M82-K101 HydrophobicContact CG-CB 4.07Å
83F96.5Very high93Very high5 Ų550.4 Ų50.42%0.02223%0.233CC..EExtended strand (participates in β ladder)trans-123.1129.4-176-56.6-89000109.9V25 V26 V27 V81 H89 I90 I92 I102 I115 I116 V119V25-F83 HydrophobicContact CG1-CB 4.16Å; V25-F83 HydrophobicContact CG1-CD1 4.08Å; V26-F83 CarbonylContact O-C 3.45Å; V26-F83 WeakPolarHBondContact O-CA 3.22Å; V27-F83 HydrophobicContact CB-CD1 4.49Å; V27-F83 HydrophobicContact CG1-CD1 4.28Å; V27-F83 HydrophobicContact CG1-CE1 3.9Å; V27-F83 HydrophobicContact CG2-CD1 3.91Å; V27-F83 HydrophobicContact CG2-CE1 3.99Å; V81-F83 HydrophobicContact CG1-CE1 4.33Å; V81-F83 HydrophobicContact CG1-CE2 4.14Å; V81-F83 HydrophobicContact CG1-CZ 3.83Å; F83-H89 PolarHBondContact O-CD2 3.23Å; F83-I90 HydrophobicContact CB-CB 4.41Å; F83-I90 PolarHBondContact O-N 3.23Å; F83-I92 HydrophobicContact CD2-CD1 3.28Å; F83-I92 HydrophobicContact CD2-CG1 4.18Å; F83-I92 HydrophobicContact CE2-CD1 3.26Å; F83-I92 HydrophobicContact CE2-CG1 4.48Å; F83-I92 HydrophobicContact CG-CD1 4Å; F83-I92 HydrophobicContact CZ-CD1 3.98Å; F83-I102 HydrophobicContact CE2-CD1 3.71Å; F83-I102 HydrophobicContact CE2-CG1 4.17Å; F83-I102 HydrophobicContact CZ-CD1 3.8Å; F83-I115 HydrophobicContact CZ-CG2 4.07Å; F83-I116 HydrophobicContact CE1-CG1 3.82Å; F83-V119 HydrophobicContact CB-CG1 3.95Å; F83-V119 HydrophobicContact CD1-CG1 4.48Å; F83-V119 HydrophobicContact CD1-CG2 4.32Å; F83-V119 HydrophobicContact CG-CG1 4.38Å; F83-V119 HydrophobicContact CG-CG2 4.22Å
84F96.3Very high92.8Very high4 Ų448.3 Ų48.32%0.01822%0.224CC..EExtended strand (participates in β ladder)trans-124.8147.6176.9-53.7-94.1000110.3I18 V25 V26 I28 Y73 M82 K88 H89I18-F84 HydrophobicContact CD1-CD1 4.13Å; I18-F84 HydrophobicContact CD1-CD2 4.03Å; I18-F84 HydrophobicContact CD1-CE1 4.17Å; I18-F84 HydrophobicContact CD1-CE2 4.07Å; I18-F84 HydrophobicContact CD1-CG 4.07Å; I18-F84 HydrophobicContact CD1-CZ 4.15Å; I18-F84 HydrophobicContact CG1-CB 4.36Å; I18-F84 HydrophobicContact CG1-CD2 4.13Å; I18-F84 HydrophobicContact CG1-CG 4.11Å; I18-F84 HydrophobicContact CG2-CB 4.07Å; I18-F84 HydrophobicContact CG2-CD1 4.39Å; I18-F84 HydrophobicContact CG2-CG 4.31Å; V25-F84 CarbonylContact C-O 3.6Å; V25-F84 WeakPolarHBondContact CA-O 3.5Å; V26-F84 HydrophobicContact CB-CB 4.17Å; V26-F84 PolarHBondContact N-O 3.31Å; V26-F84 PolarHBondContact O-N 2.9Å; I28-F84 HydrophobicContact CB-CE2 4.46Å; I28-F84 HydrophobicContact CD1-CD2 4.05Å; I28-F84 HydrophobicContact CD1-CE2 3.92Å; I28-F84 HydrophobicContact CG1-CD2 4.2Å; I28-F84 HydrophobicContact CG1-CE2 4.18Å; Y73-F84 HydrophobicContact CE1-CE1 4.47Å; Y73-F84 HydrophobicContact CE2-CE1 4.46Å; Y73-F84 AromaticContact CE2-CZ 3.92Å; Y73-F84 HydrophobicContact CE2-CZ 3.92Å; Y73-F84 AromaticContact CZ-CE1 3.88Å; Y73-F84 AromaticContact CZ-CZ 3.79Å; Y73-F84 WeakPolarHBondContact OH-CE1 3.41Å; M82-F84 HydrophobicContact CB-CE2 3.69Å; M82-F84 HydrophobicContact CB-CZ 4.02Å; M82-F84 HydrophobicContact CE-CZ 3.98Å; M82-F84 HydrophobicContact SD-CZ 4.34Å; F84-K88 CarbonylContact C-O 3.45Å; F84-K88 VanDerWaalsContact CA-O 3.23Å; F84-K88 WeakPolarHBondContact CA-O 3.23Å; F84-H89 HydrophobicContact CD1-CB 3.96Å; F84-H89 HydrophobicContact CE1-CB 3.85Å
85F95.3Very high92.4Very high7 Ų744.7 Ų44.73%0.03122%0.216CC..EExtended strand (participates in β ladder)trans-146.3122.2174-173.1-97.2000108.6R24 V25 N87 K88 I90 Y120 A123 R124R24-F85 WeakPolarHBondContact O-CD2 3.44Å; V25-F85 HydrophobicContact CG2-CD2 4.01Å; F85-N87 PolarHBondContact O-N 3.18Å; F85-K88 PolarHBondContact N-O 2.95Å; F85-K88 WeakPolarHBondContact O-CB 3.44Å; F85-K88 PolarHBondContact O-N 2.99Å; F85-I90 HydrophobicContact CB-CD1 4.14Å; F85-I90 HydrophobicContact CB-CG1 3.92Å; F85-Y120 HydrophobicContact CE2-CD2 4.16Å; F85-Y120 HydrophobicContact CE2-CE2 4.22Å; F85-A123 HydrophobicContact CB-CB 3.69Å; F85-A123 HydrophobicContact CD1-CB 3.59Å; F85-A123 HydrophobicContact CD2-CB 4.22Å; F85-A123 HydrophobicContact CE1-CB 4.27Å; F85-A123 HydrophobicContact CG-CB 3.56Å; F85-R124 HydrophobicContact CE1-CG 4.4Å; F85-R124 HydrophobicContact CE2-CG 4.42Å; F85-R124 HydrophobicContact CZ-CG 3.8Å
86R92.7Very high91.9Very high147 Ų14746.4 Ų46.456%0.55523%0.227SC*.THydrogen-bonded Turntrans51.851.5-178-61.4179.3176.9-168.1-6.1113.1E22 D23 K88E22-R86 WeakPolarHBondContact O-CG 3.18Å; E22-R86 PolarHBondContact O-NE 2.87Å; D23-R86 IonicContact OD1-NH2 2.62Å; D23-R86 PolarHBondContact OD1-NH2 3.11Å; D23-R86 VanDerWaalsContact OD1-NH2 3.08Å; R86-K88 PolarHBondContact O-N 2.88Å; R86-K88 VanDerWaalsContact O-N 3.14Å
87N92.4Very high91.6Very high103 Ų10341.7 Ų41.755%0.55123%0.231SC*.THydrogen-bonded Turntrans58.322-177.4-163.833.4000115.2I18 L19 F85I18-N87 HydrophobicContact CG2-CB 4.49Å; L19-N87 HydrophobicContact CD2-CB 3.89Å; F85-N87 PolarHBondContact O-N 3.18Å
88K93.2Very high91.4Very high148 Ų14841.4 Ų41.464%0.64323%0.23SC*.EExtended strand (participates in β ladder)trans-118.3131.3174.1-64.5-175.6178.8-176.90109.8F84 F85 R86F84-K88 CarbonylContact C-O 3.45Å; F84-K88 VanDerWaalsContact CA-O 3.23Å; F84-K88 WeakPolarHBondContact CA-O 3.23Å; F85-K88 PolarHBondContact N-O 2.95Å; F85-K88 WeakPolarHBondContact O-CB 3.44Å; F85-K88 PolarHBondContact O-N 2.99Å; R86-K88 PolarHBondContact O-N 2.88Å; R86-K88 VanDerWaalsContact O-N 3.14Å
89H94Very high91.4Very high54 Ų5440.6 Ų40.625%0.2522%0.222CC..EExtended strand (participates in β ladder)trans-67.8129.5168.6176.3-139.3000109.6M82 F83 F84 N100M82-H89 VanDerWaalsContact CE-NE2 3.34Å; M82-H89 WeakPolarHBondContact CE-NE2 3.34Å; F83-H89 PolarHBondContact O-CD2 3.23Å; F84-H89 HydrophobicContact CD1-CB 3.96Å; F84-H89 HydrophobicContact CE1-CB 3.85Å; H89-N100 PolarHBondContact CE1-O 2.75Å; H89-N100 PolarHBondContact NE2-O 3.17Å
90I95.4Very high91.2Very high6 Ų643.8 Ų43.83%0.03124%0.239CC..  trans-104.6118.2178.8-51.4-60.2000108.7F83 F85 V119 A123 V130F83-I90 HydrophobicContact CB-CB 4.41Å; F83-I90 PolarHBondContact O-N 3.23Å; F85-I90 HydrophobicContact CB-CD1 4.14Å; F85-I90 HydrophobicContact CB-CG1 3.92Å; I90-V119 HydrophobicContact CB-CG1 4.05Å; I90-V119 HydrophobicContact CG1-CG1 4.3Å; I90-V119 HydrophobicContact CG2-CG1 3.87Å; I90-A123 HydrophobicContact CD1-CB 3.8Å; I90-A123 HydrophobicContact CG1-CB 4.02Å; I90-V130 HydrophobicContact CG2-CG1 4.18Å; I90-V130 HydrophobicContact CG2-CG2 4.35Å
91M93.5Very high91Very high66 Ų6644.2 Ų44.233%0.32524%0.24SC..EExtended strand (participates in β ladder)trans-81.7146175.3-63.8174.4-75.900110.4N99 G128 L129 V130M91-N99 CarbonylContact C-O 3.52Å; M91-N99 WeakPolarHBondContact CA-O 3.47Å; M91-N99 HydrophobicContact CB-CB 4.2Å; M91-N99 WeakPolarHBondContact CB-O 3.46Å; M91-G128 WeakPolarHBondContact CB-O 3.39Å; M91-G128 PolarHBondContact N-O 3.18Å; M91-L129 HydrophobicContact CB-CB 4.47Å; M91-L129 HydrophobicContact CB-CD1 3.51Å; M91-L129 HydrophobicContact CE-CB 4.42Å; M91-L129 CarbonylContact O-C 3.5Å; M91-L129 WeakPolarHBondContact O-CA 3.36Å; M91-V130 WeakPolarHBondContact O-CG2 3.48Å; M91-V130 PolarHBondContact O-N 2.83Å
92I92.1Very high90.8Very high5 Ų544.2 Ų44.23%0.02624%0.241CC..EExtended strand (participates in β ladder)trans-127117.5179.5-48.6179.9000108.4F83 L94 N99 I115 V119 V130F83-I92 HydrophobicContact CD2-CD1 3.28Å; F83-I92 HydrophobicContact CD2-CG1 4.18Å; F83-I92 HydrophobicContact CE2-CD1 3.26Å; F83-I92 HydrophobicContact CE2-CG1 4.48Å; F83-I92 HydrophobicContact CG-CD1 4Å; F83-I92 HydrophobicContact CZ-CD1 3.98Å; I92-L94 HydrophobicContact CB-CD1 4.43Å; I92-L94 HydrophobicContact CB-CG 4.33Å; I92-L94 HydrophobicContact CG2-CD1 4.38Å; I92-L94 HydrophobicContact CG2-CD2 3.97Å; I92-L94 HydrophobicContact CG2-CG 3.84Å; I92-L94 PolarHBondContact O-N 3.07Å; I92-N99 PolarHBondContact N-O 2.84Å; I92-N99 VanDerWaalsContact O-CA 3.22Å; I92-N99 WeakPolarHBondContact O-CA 3.46Å; I92-I115 HydrophobicContact CD1-CG2 3.68Å; I92-V119 HydrophobicContact CD1-CG2 3.28Å; I92-V119 HydrophobicContact CG1-CG2 3.72Å; I92-V130 CarbonylContact C-O 3.54Å; I92-V130 WeakPolarHBondContact CA-O 3.44Å; I92-V130 HydrophobicContact CB-CG2 4.2Å; I92-V130 HydrophobicContact CG1-CG2 3.84Å; I92-V130 HydrophobicContact CG2-CG2 4.09Å
93D90.6Very high90.6Very high59 Ų5946.1 Ų46.132%0.31625%0.251SS..EExtended strand (participates in β ladder)trans-75.4106.6169.3-170.8-8000109.4G95 L129 V130 I131 S132D93-G95 PolarHBondContact OD1-N 3.49Å; D93-L129 HydrophobicContact CB-CD1 4.38Å; D93-V130 PolarHBondContact N-O 3.3Å; D93-I131 HydrophobicContact CB-CG1 4.47Å; D93-S132 WeakPolarHBondContact O-CB 3.05Å; D93-S132 PolarHBondContact O-N 3.28Å
94L86.6Confident90.2Very high2 Ų247.3 Ų47.31%0.0126%0.255CS..  trans-1040178.3-66.3155.9000111.8I92 T96 I102 W104 I115 Y136I92-L94 HydrophobicContact CB-CD1 4.43Å; I92-L94 HydrophobicContact CB-CG 4.33Å; I92-L94 HydrophobicContact CG2-CD1 4.38Å; I92-L94 HydrophobicContact CG2-CD2 3.97Å; I92-L94 HydrophobicContact CG2-CG 3.84Å; I92-L94 PolarHBondContact O-N 3.07Å; L94-T96 HydrophobicContact CB-CG2 4.26Å; L94-T96 PolarHBondContact O-N 3.43Å; L94-I102 HydrophobicContact CD1-CD1 4.36Å; L94-I102 HydrophobicContact CD1-CG1 3.59Å; L94-W104 HydrophobicContact CB-CH2 4.11Å; L94-W104 HydrophobicContact CD1-CH2 3.65Å; L94-W104 HydrophobicContact CD1-CZ2 4.27Å; L94-W104 HydrophobicContact CD1-CZ3 4.45Å; L94-W104 HydrophobicContact CG-CH2 4.35Å; L94-I115 HydrophobicContact CD2-CD1 4.15Å; L94-Y136 HydrophobicContact CB-CD2 4.04Å; L94-Y136 HydrophobicContact CD2-CD2 3.61Å; L94-Y136 HydrophobicContact CD2-CE2 3.47Å; L94-Y136 VanDerWaalsContact CD2-CE2 3.47Å; L94-Y136 HydrophobicContact CG-CD2 4.44Å; L94-Y136 WeakPolarHBondContact O-CB 3.37Å; L94-Y136 PolarHBondContact O-N 3.12Å
95G82.3Confident90Very high32 Ų3247.9 Ų47.933%0.3326%0.261SS..SBendtrans73.46.1-173.600000115.3D93 D135 S137D93-G95 PolarHBondContact OD1-N 3.49Å; G95-D135 WeakPolarHBondContact CA-OD1 3.27Å; G95-S137 WeakPolarHBondContact O-CB 3.33Å
96T80.8Confident89.7Confident45 Ų4547.7 Ų47.728%0.27626%0.26SS..SBendtrans-84.6-10.8177.159.50000113.6L94 N98 W104 Y140L94-T96 HydrophobicContact CB-CG2 4.26Å; L94-T96 PolarHBondContact O-N 3.43Å; T96-N98 VanDerWaalsContact C-N 3.29Å; T96-N98 PolarHBondContact OG1-N 3.08Å; T96-N98 PolarHBondContact OG1-O 3.5Å; T96-W104 HydrophobicContact CG2-CH2 3.49Å; T96-W104 VanDerWaalsContact CG2-CH2 3.49Å; T96-W104 HydrophobicContact CG2-CZ2 4.4Å; T96-W104 HydrophobicContact CG2-CZ3 3.79Å; T96-Y140 HydrophobicContact CG2-CD2 3.82Å; T96-Y140 HydrophobicContact CG2-CE2 3.92Å
97G82Confident89.5Confident74 Ų7448.2 Ų48.276%0.76327%0.269SS*.SBendtrans87.9-15.7-172.600000114.2
98N85.6Confident89.4Confident46 Ų4646.8 Ų46.825%0.24626%0.261CS..  trans-108.3103.2173.5-171.9-9.1000110.8T96 N100T96-N98 VanDerWaalsContact C-N 3.29Å; T96-N98 PolarHBondContact OG1-N 3.08Å; T96-N98 PolarHBondContact OG1-O 3.5Å; N98-N100 WeakPolarHBondContact OD1-CB 3.34Å; N98-N100 PolarHBondContact OD1-N 3.01Å; N98-N100 VanDerWaalsContact OD1-N 3.08Å
99N90.7Very high89.4Confident45 Ų4541.2 Ų41.224%0.24124%0.24CC..  trans-88.6-7.4-178.2-60.4-9.4000113.3M91 I92 L129M91-N99 CarbonylContact C-O 3.52Å; M91-N99 WeakPolarHBondContact CA-O 3.47Å; M91-N99 HydrophobicContact CB-CB 4.2Å; M91-N99 WeakPolarHBondContact CB-O 3.46Å; I92-N99 PolarHBondContact N-O 2.84Å; I92-N99 VanDerWaalsContact O-CA 3.22Å; I92-N99 WeakPolarHBondContact O-CA 3.46Å; N99-L129 HydrophobicContact CB-CD1 4.07Å
100N89.9Confident89.4Confident67 Ų6743.1 Ų43.136%0.35825%0.249SC..SBendtrans-80.1-32.6-172.5-71.7-31.8000112.8H89 N98H89-N100 PolarHBondContact CE1-O 2.75Å; H89-N100 PolarHBondContact NE2-O 3.17Å; N98-N100 WeakPolarHBondContact OD1-CB 3.34Å; N98-N100 PolarHBondContact OD1-N 3.01Å; N98-N100 VanDerWaalsContact OD1-N 3.08Å
101K89.7Confident89.2Confident10 Ų1043.4 Ų43.44%0.04325%0.25CS..  trans-154.8153.9-170.570.6-166.788.6165.30110.9Y73 E74 T80 V81 M82Y73-K101 WeakPolarHBondContact O-CE 3.36Å; Y73-K101 PolarHBondContact O-NZ 3.39Å; E74-K101 PolarHBondContact O-NZ 3.04Å; T80-K101 HydrophobicContact CG2-CD 3.79Å; V81-K101 WeakPolarHBondContact O-CA 3.25Å; M82-K101 HydrophobicContact CG-CB 4.07Å
102I91.9Very high89.2Confident1 Ų140.3 Ų40.31%0.00524%0.235CC..BIsolated β-bridgetrans-89.7117.8164.8-59.4174.2000106.6T80 V81 F83 L94 W104 L106 I115T80-I102 CarbonylContact C-O 3.58Å; T80-I102 VanDerWaalsContact CA-O 3.26Å; T80-I102 WeakPolarHBondContact CA-O 3.17Å; V81-I102 HydrophobicContact CB-CB 4.23Å; V81-I102 PolarHBondContact N-O 2.78Å; V81-I102 PolarHBondContact O-N 3.39Å; F83-I102 HydrophobicContact CE2-CD1 3.71Å; F83-I102 HydrophobicContact CE2-CG1 4.17Å; F83-I102 HydrophobicContact CZ-CD1 3.8Å; L94-I102 HydrophobicContact CD1-CD1 4.36Å; L94-I102 HydrophobicContact CD1-CG1 3.59Å; I102-W104 HydrophobicContact CG2-CD2 3.69Å; I102-W104 HydrophobicContact CG2-CE3 3.84Å; I102-W104 HydrophobicContact CG2-CG 4.23Å; I102-W104 HydrophobicContact CG2-CH2 4.25Å; I102-W104 HydrophobicContact CG2-CZ2 4.06Å; I102-W104 HydrophobicContact CG2-CZ3 4.13Å; I102-W104 WeakPolarHBondContact CG2-O 3.34Å; I102-L106 HydrophobicContact CD1-CD1 4.26Å; I102-I115 HydrophobicContact CD1-CD1 4.37Å; I102-I115 HydrophobicContact CD1-CG2 4.38Å
103N90.6Very high89.3Confident43 Ų4341 Ų4123%0.2324%0.239CC..  trans-104.821.8-178.865.3-19.9000114.2D77 C79 T80D77-N103 HydrophobicContact CB-CB 3.89Å; D77-N103 WeakPolarHBondContact OD2-CB 3.25Å; D77-N103 PolarHBondContact OD2-ND2 2.84Å; C79-N103 CarbonylContact O-C 3.6Å; C79-N103 VanDerWaalsContact O-CA 3.32Å; C79-N103 WeakPolarHBondContact O-CA 3.15Å; T80-N103 HydrophobicContact CG2-CB 4.42Å
104W89.5Confident89.5Confident29 Ų2941 Ų4111%0.1124%0.238CC..SBendtrans-135.8163.1174.662.6100.6000111.7L94 T96 I102 L106 Y136 Y140L94-W104 HydrophobicContact CB-CH2 4.11Å; L94-W104 HydrophobicContact CD1-CH2 3.65Å; L94-W104 HydrophobicContact CD1-CZ2 4.27Å; L94-W104 HydrophobicContact CD1-CZ3 4.45Å; L94-W104 HydrophobicContact CG-CH2 4.35Å; T96-W104 HydrophobicContact CG2-CH2 3.49Å; T96-W104 VanDerWaalsContact CG2-CH2 3.49Å; T96-W104 HydrophobicContact CG2-CZ2 4.4Å; T96-W104 HydrophobicContact CG2-CZ3 3.79Å; I102-W104 HydrophobicContact CG2-CD2 3.69Å; I102-W104 HydrophobicContact CG2-CE3 3.84Å; I102-W104 HydrophobicContact CG2-CG 4.23Å; I102-W104 HydrophobicContact CG2-CH2 4.25Å; I102-W104 HydrophobicContact CG2-CZ2 4.06Å; I102-W104 HydrophobicContact CG2-CZ3 4.13Å; I102-W104 WeakPolarHBondContact CG2-O 3.34Å; W104-L106 PolarHBondContact O-N 2.94Å; W104-Y136 AromaticContact CE2-CD1 3.93Å; W104-Y136 HydrophobicContact CH2-CG 4.36Å; W104-Y136 AromaticContact CZ2-CD1 3.5Å; W104-Y136 HydrophobicContact CZ2-CD1 3.5Å; W104-Y136 HydrophobicContact CZ2-CD2 4.17Å; W104-Y136 AromaticContact CZ2-CE1 3.84Å; W104-Y136 HydrophobicContact CZ2-CE1 3.84Å; W104-Y136 HydrophobicContact CZ2-CE2 4.46Å; W104-Y136 AromaticContact CZ2-CG 3.67Å; W104-Y136 HydrophobicContact CZ2-CG 3.67Å; W104-Y136 AromaticContact NE1-CD1 3.88Å; W104-Y136 AromaticContact NE1-CE1 3.74Å; W104-Y140 WeakPolarHBondContact CB-OH 3.39Å; W104-Y140 AromaticContact CD2-CE2 3.85Å; W104-Y140 HydrophobicContact CD2-CE2 3.85Å; W104-Y140 AromaticContact CD2-CZ 3.95Å; W104-Y140 AromaticContact CE3-CE2 3.71Å; W104-Y140 HydrophobicContact CE3-CE2 3.71Å; W104-Y140 AromaticContact CE3-CZ 3.73Å; W104-Y140 HydrophobicContact CG-CE2 4.43Å; W104-Y140 VanDerWaalsContact CG-OH 3.31Å; W104-Y140 HydrophobicContact CH2-CE2 4.25Å; W104-Y140 HydrophobicContact CZ2-CE2 4.41Å; W104-Y140 AromaticContact CZ3-CE2 3.91Å; W104-Y140 HydrophobicContact CZ3-CE2 3.91Å
105A90.3Very high89.9Confident16 Ų1641 Ų4113%0.13224%0.239CC..  trans-76.2122.4169.900000110.2T37 K40 M41T37-A105 HydrophobicContact CG2-CB 3.88Å; T37-A105 WeakPolarHBondContact O-CB 3.41Å; K40-A105 HydrophobicContact CB-CB 3.76Å; M41-A105 HydrophobicContact CB-CB 4.24Å
106L90.2Very high90.5Very high3 Ų339.5 Ų39.52%0.01622%0.223CC..  trans-69.3136.1164.5-64.3173000108.5M41 V44 I102 W104 C112 I115 Y136M41-L106 HydrophobicContact CE-CD1 4.18Å; M41-L106 HydrophobicContact SD-CB 4.17Å; M41-L106 HydrophobicContact SD-CG 4.37Å; V44-L106 WeakPolarHBondContact CG2-O 3.21Å; I102-L106 HydrophobicContact CD1-CD1 4.26Å; W104-L106 PolarHBondContact O-N 2.94Å; L106-C112 HydrophobicContact CD1-CB 3.8Å; L106-I115 HydrophobicContact CD1-CD1 4.07Å; L106-I115 HydrophobicContact CD2-CD1 4.38Å; L106-Y136 HydrophobicContact CD2-CE1 3.97Å; L106-Y136 VanDerWaalsContact CD2-OH 3.23Å; L106-Y136 WeakPolarHBondContact CD2-OH 3.43Å
107E87.2Confident91.2Very high159 Ų15940.3 Ų40.374%0.74322%0.224SC*.  trans-94.4-31.2179-64.1-173160.700112.2P109E107-P109 WeakPolarHBondContact O-CD 3.32Å
108D91.6Very high91.8Very high73 Ų7338.6 Ų38.639%0.3920%0.198SC..  trans-97.2118.8-178179.814.6000111.5Q110 E111 C112D108-Q110 VanDerWaalsContact C-N 3.26Å; D108-Q110 PolarHBondContact O-N 3.2Å; D108-Q110 PolarHBondContact OD1-N 2.88Å; D108-E111 HydrophobicContact CB-CB 3.81Å; D108-E111 WeakPolarHBondContact O-CB 3.26Å; D108-E111 PolarHBondContact O-N 2.76Å; D108-E111 PolarHBondContact OD2-N 3.14Å; D108-C112 PolarHBondContact O-N 3.18Å
109P93.1Very high92.2Very high31 Ų3136.4 Ų36.420%0.20119%0.187CC..Hα-helixtrans-59.1-32.4173.5-24.835.3000114.4V44 K47 I48 E107 C112 I113V44-P109 HydrophobicContact CG1-CB 4.47Å; K47-P109 HydrophobicContact CD-CG 4.05Å; I48-P109 HydrophobicContact CG2-CB 3.73Å; I48-P109 WeakPolarHBondContact CG2-O 3.45Å; E107-P109 WeakPolarHBondContact O-CD 3.32Å; P109-C112 PolarHBondContact O-N 3.37Å; P109-I113 WeakPolarHBondContact O-CG1 3.48Å; P109-I113 PolarHBondContact O-N 3.32Å
110Q93.2Very high92.5Very high94 Ų9436.3 Ų36.344%0.43918%0.183SC..Hα-helixtrans-69.8-43.3178.7-171.959.543.700110.8D108 C112 I113 D114D108-Q110 VanDerWaalsContact C-N 3.26Å; D108-Q110 PolarHBondContact O-N 3.2Å; D108-Q110 PolarHBondContact OD1-N 2.88Å; Q110-C112 PolarHBondContact O-N 3.11Å; Q110-I113 WeakPolarHBondContact O-CB 3.43Å; Q110-I113 PolarHBondContact O-N 3.43Å; Q110-I113 VanDerWaalsContact O-N 3.07Å; Q110-D114 PolarHBondContact NE2-OD1 2.93Å; Q110-D114 VanDerWaalsContact O-CG 3.23Å; Q110-D114 PolarHBondContact O-N 2.7Å
111E92Very high92.7Very high11 Ų1140.5 Ų40.55%0.05119%0.194CC..Hα-helixtrans-56-38.7173.5-175.3171.9-143.900111.6D108 I115 K134 Y136 K139D108-E111 HydrophobicContact CB-CB 3.81Å; D108-E111 WeakPolarHBondContact O-CB 3.26Å; D108-E111 PolarHBondContact O-N 2.76Å; D108-E111 PolarHBondContact OD2-N 3.14Å; E111-I115 VanDerWaalsContact O-CG1 3.3Å; E111-I115 WeakPolarHBondContact O-CG1 3.47Å; E111-I115 PolarHBondContact O-N 3.12Å; E111-K134 WeakPolarHBondContact OE1-CD 3.43Å; E111-K134 WeakPolarHBondContact OE1-CE 3.46Å; E111-K134 IonicContact OE1-NZ 3.22Å; E111-K134 PolarHBondContact OE1-NZ 3.01Å; E111-K134 IonicContact OE2-NZ 3.79Å; E111-Y136 WeakPolarHBondContact CG-OH 3.46Å; E111-Y136 WeakPolarHBondContact OE1-CE1 3.35Å; E111-Y136 PolarHBondContact OE1-OH 2.8Å; E111-K139 IonicContact OE1-NZ 2.74Å; E111-K139 PolarHBondContact OE1-NZ 3.11Å; E111-K139 VanDerWaalsContact OE1-NZ 3.12Å; E111-K139 IonicContact OE2-NZ 3.61Å; E111-K139 PolarHBondContact OE2-NZ 3.1Å
112C93.1Very high92.9Very high2 Ų240.4 Ų40.41%0.01420%0.196CC..Hα-helixtrans-67.5-42.4174.6-164.70000112.9V44 I48 L106 D108 P109 Q110 I115 I116V44-C112 HydrophobicContact CG1-CB 3.79Å; I48-C112 HydrophobicContact CD1-CB 4.11Å; I48-C112 WeakPolarHBondContact CD1-SG 3.34Å; L106-C112 HydrophobicContact CD1-CB 3.8Å; D108-C112 PolarHBondContact O-N 3.18Å; P109-C112 PolarHBondContact O-N 3.37Å; Q110-C112 PolarHBondContact O-N 3.11Å; C112-I115 PolarHBondContact O-N 2.94Å; C112-I116 VanDerWaalsContact O-CG1 3.31Å; C112-I116 WeakPolarHBondContact O-CG1 3.39Å; C112-I116 PolarHBondContact O-N 3.29Å; C112-I116 VanDerWaalsContact O-N 3.09Å
113I95.3Very high93Very high19 Ų1940.7 Ų40.710%0.09720%0.198CC..Hα-helixtrans-61.2-47175.5-70.4160.9000110.9I48 K51 V52 P109 Q110 I115 I116 E117I48-I113 HydrophobicContact CB-CD1 4.33Å; I48-I113 HydrophobicContact CB-CG1 3.94Å; I48-I113 HydrophobicContact CG2-CD1 3.83Å; I48-I113 HydrophobicContact CG2-CG1 3.68Å; K51-I113 HydrophobicContact CB-CD1 4.49Å; K51-I113 HydrophobicContact CD-CD1 3.86Å; V52-I113 HydrophobicContact CG1-CG1 3.97Å; P109-I113 WeakPolarHBondContact O-CG1 3.48Å; P109-I113 PolarHBondContact O-N 3.32Å; Q110-I113 WeakPolarHBondContact O-CB 3.43Å; Q110-I113 PolarHBondContact O-N 3.43Å; Q110-I113 VanDerWaalsContact O-N 3.07Å; I113-I115 VanDerWaalsContact C-N 3.29Å; I113-I115 PolarHBondContact O-N 3.45Å; I113-I116 PolarHBondContact O-N 3.48Å; I113-E117 WeakPolarHBondContact O-CB 3.37Å; I113-E117 PolarHBondContact O-N 2.86Å
114D94.5Very high93.1Very high58 Ų5846.4 Ų46.431%0.3122%0.217SC..Hα-helixtrans-62.9-37.3-177.2-64.5-16000111.5Q110 T118 P133Q110-D114 PolarHBondContact NE2-OD1 2.93Å; Q110-D114 VanDerWaalsContact O-CG 3.23Å; Q110-D114 PolarHBondContact O-N 2.7Å; D114-T118 WeakPolarHBondContact O-CB 3.37Å; D114-T118 PolarHBondContact O-N 2.72Å; D114-T118 PolarHBondContact O-OG1 3.12Å; D114-P133 HydrophobicContact CB-CG 4.15Å
115I94Very high93.3Very high4 Ų452.8 Ų52.82%0.02125%0.245CC..Hα-helixtrans-63.6-52173.2-72.4170.5000110.6F83 I92 L94 I102 L106 E111 C112 I113 E117 T118 V119 Y136F83-I115 HydrophobicContact CZ-CG2 4.07Å; I92-I115 HydrophobicContact CD1-CG2 3.68Å; L94-I115 HydrophobicContact CD2-CD1 4.15Å; I102-I115 HydrophobicContact CD1-CD1 4.37Å; I102-I115 HydrophobicContact CD1-CG2 4.38Å; L106-I115 HydrophobicContact CD1-CD1 4.07Å; L106-I115 HydrophobicContact CD2-CD1 4.38Å; E111-I115 VanDerWaalsContact O-CG1 3.3Å; E111-I115 WeakPolarHBondContact O-CG1 3.47Å; E111-I115 PolarHBondContact O-N 3.12Å; C112-I115 PolarHBondContact O-N 2.94Å; I113-I115 VanDerWaalsContact C-N 3.29Å; I113-I115 PolarHBondContact O-N 3.45Å; I115-E117 VanDerWaalsContact C-N 3.29Å; I115-E117 PolarHBondContact O-N 3.19Å; I115-T118 WeakPolarHBondContact O-CB 3.32Å; I115-T118 PolarHBondContact O-N 2.74Å; I115-T118 VanDerWaalsContact O-N 3.12Å; I115-V119 HydrophobicContact CG2-CG2 4.46Å; I115-V119 VanDerWaalsContact O-CG2 3.32Å; I115-V119 WeakPolarHBondContact O-CG2 3.34Å; I115-V119 PolarHBondContact O-N 3.29Å; I115-Y136 HydrophobicContact CD1-CE2 4.22Å; I115-Y136 VanDerWaalsContact CD1-OH 3.29Å; I115-Y136 WeakPolarHBondContact CD1-OH 3.19Å
116I95.2Very high93.3Very high0 Ų055.4 Ų55.40%027%0.273CS..Hα-helixtrans-61.9-39.8-178.9-64.6164.6000110.7V27 I48 F55 A56 F83 C112 I113 T118 V119 Y120V27-I116 HydrophobicContact CG2-CD1 4.16Å; V27-I116 HydrophobicContact CG2-CG1 4.21Å; V27-I116 HydrophobicContact CG2-CG2 4.45Å; I48-I116 HydrophobicContact CD1-CD1 3.31Å; F55-I116 HydrophobicContact CD2-CG2 4.13Å; F55-I116 HydrophobicContact CE2-CB 4.38Å; F55-I116 HydrophobicContact CE2-CG2 3.7Å; A56-I116 HydrophobicContact CB-CG2 3.49Å; A56-I116 VanDerWaalsContact CB-CG2 3.49Å; F83-I116 HydrophobicContact CE1-CG1 3.82Å; C112-I116 VanDerWaalsContact O-CG1 3.31Å; C112-I116 WeakPolarHBondContact O-CG1 3.39Å; C112-I116 PolarHBondContact O-N 3.29Å; C112-I116 VanDerWaalsContact O-N 3.09Å; I113-I116 PolarHBondContact O-N 3.48Å; I116-T118 VanDerWaalsContact C-N 3.33Å; I116-T118 PolarHBondContact O-N 2.62Å; I116-V119 WeakPolarHBondContact O-CB 3.5Å; I116-V119 PolarHBondContact O-N 2.88Å; I116-Y120 WeakPolarHBondContact O-CB 3.36Å; I116-Y120 PolarHBondContact O-N 3.02Å
117E95.1Very high93.4Very high62 Ų6262.6 Ų62.629%0.2930%0.3SS..Hα-helixtrans-63.3-41.4175.9-173.3-178.8172.400111.4F55 I113 I115 Y120 R121F55-E117 HydrophobicContact CE2-CB 4.35Å; I113-E117 WeakPolarHBondContact O-CB 3.37Å; I113-E117 PolarHBondContact O-N 2.86Å; I115-E117 VanDerWaalsContact C-N 3.29Å; I115-E117 PolarHBondContact O-N 3.19Å; E117-Y120 PolarHBondContact O-N 2.79Å; E117-R121 HydrophobicContact CG-CG 4.39Å; E117-R121 WeakPolarHBondContact O-CB 3.44Å; E117-R121 VanDerWaalsContact O-CG 3.31Å; E117-R121 WeakPolarHBondContact O-CG 3.37Å; E117-R121 PolarHBondContact O-N 3.18Å; E117-R121 IonicContact OE1-CZ 3.8Å; E117-R121 IonicContact OE1-NE 2.72Å; E117-R121 PolarHBondContact OE1-NE 3.31Å; E117-R121 IonicContact OE1-NH2 2.7Å; E117-R121 PolarHBondContact OE1-NH2 3.2Å
118T94.7Very high93.6Very high37 Ų3756.7 Ų56.723%0.22728%0.283CS..Hα-helixtrans-64.2-43.2177.2-61.60000111.6D114 I115 I116 R121 G122 V130 I131D114-T118 WeakPolarHBondContact O-CB 3.37Å; D114-T118 PolarHBondContact O-N 2.72Å; D114-T118 PolarHBondContact O-OG1 3.12Å; I115-T118 WeakPolarHBondContact O-CB 3.32Å; I115-T118 PolarHBondContact O-N 2.74Å; I115-T118 VanDerWaalsContact O-N 3.12Å; I116-T118 VanDerWaalsContact C-N 3.33Å; I116-T118 PolarHBondContact O-N 2.62Å; T118-R121 PolarHBondContact O-N 3.38Å; T118-G122 PolarHBondContact O-N 2.95Å; T118-V130 HydrophobicContact CG2-CB 4.26Å; T118-V130 HydrophobicContact CG2-CG2 4.4Å; T118-I131 VanDerWaalsContact CG2-O 3.25Å; T118-I131 WeakPolarHBondContact CG2-O 3.4Å
119V95.4Very high93.6Very high0 Ų056.8 Ų56.80%028%0.283CS..Hα-helixtrans-57.5-50.8171.4172.20000110.4V25 F83 I90 I92 I115 I116 R121 G122 A123 V130V25-V119 HydrophobicContact CB-CG1 4.5Å; V25-V119 HydrophobicContact CG1-CG1 3.7Å; V25-V119 HydrophobicContact CG2-CG1 3.92Å; F83-V119 HydrophobicContact CB-CG1 3.95Å; F83-V119 HydrophobicContact CD1-CG1 4.48Å; F83-V119 HydrophobicContact CD1-CG2 4.32Å; F83-V119 HydrophobicContact CG-CG1 4.38Å; F83-V119 HydrophobicContact CG-CG2 4.22Å; I90-V119 HydrophobicContact CB-CG1 4.05Å; I90-V119 HydrophobicContact CG1-CG1 4.3Å; I90-V119 HydrophobicContact CG2-CG1 3.87Å; I92-V119 HydrophobicContact CD1-CG2 3.28Å; I92-V119 HydrophobicContact CG1-CG2 3.72Å; I115-V119 HydrophobicContact CG2-CG2 4.46Å; I115-V119 VanDerWaalsContact O-CG2 3.32Å; I115-V119 WeakPolarHBondContact O-CG2 3.34Å; I115-V119 PolarHBondContact O-N 3.29Å; I116-V119 WeakPolarHBondContact O-CB 3.5Å; I116-V119 PolarHBondContact O-N 2.88Å; V119-R121 PolarHBondContact O-N 3.21Å; V119-G122 PolarHBondContact O-N 3.29Å; V119-A123 WeakPolarHBondContact O-CB 3.49Å; V119-A123 PolarHBondContact O-N 3.03Å; V119-V130 HydrophobicContact CG2-CG2 3.91Å
120Y95.4Very high93.6Very high44 Ų4455.5 Ų55.517%0.17327%0.274CS..Hα-helixtrans-59.1-49.1-179.5176.9-111.9000112.2D23 V25 F55 F85 I116 E117 G122 R124D23-Y120 VanDerWaalsContact O-CE2 3.29Å; D23-Y120 WeakPolarHBondContact O-CE2 3.5Å; V25-Y120 HydrophobicContact CG2-CD2 3.99Å; V25-Y120 HydrophobicContact CG2-CG 4.37Å; F55-Y120 HydrophobicContact CB-CD1 4.01Å; F55-Y120 HydrophobicContact CB-CD2 3.99Å; F55-Y120 HydrophobicContact CB-CE1 3.91Å; F55-Y120 HydrophobicContact CB-CE2 3.89Å; F55-Y120 HydrophobicContact CB-CG 4.03Å; F55-Y120 HydrophobicContact CD2-CD1 4.32Å; F55-Y120 HydrophobicContact CD2-CG 4.11Å; F55-Y120 HydrophobicContact CG-CD1 4.41Å; F55-Y120 HydrophobicContact CG-CG 4.47Å; F85-Y120 HydrophobicContact CE2-CD2 4.16Å; F85-Y120 HydrophobicContact CE2-CE2 4.22Å; I116-Y120 WeakPolarHBondContact O-CB 3.36Å; I116-Y120 PolarHBondContact O-N 3.02Å; E117-Y120 PolarHBondContact O-N 2.79Å; Y120-G122 VanDerWaalsContact C-N 3.34Å; Y120-G122 PolarHBondContact O-N 2.92Å; Y120-R124 HydrophobicContact CD2-CG 4.31Å; Y120-R124 HydrophobicContact CE2-CG 4Å; Y120-R124 WeakPolarHBondContact O-CB 3.43Å; Y120-R124 WeakPolarHBondContact O-CG 3.2Å; Y120-R124 PolarHBondContact O-N 3.46Å; Y120-R124 WeakPolarHBondContact OH-CD 3.37Å; Y120-R124 PolarHBondContact OH-NH1 3.28Å
121R94.8Very high93.4Very high155 Ų15557 Ų5759%0.58528%0.284SS*.Hα-helixtrans-63.1-39.7178.6-72.5175.8177.7-134.30.2112E117 T118 V119 K125E117-R121 HydrophobicContact CG-CG 4.39Å; E117-R121 WeakPolarHBondContact O-CB 3.44Å; E117-R121 VanDerWaalsContact O-CG 3.31Å; E117-R121 WeakPolarHBondContact O-CG 3.37Å; E117-R121 PolarHBondContact O-N 3.18Å; E117-R121 IonicContact OE1-CZ 3.8Å; E117-R121 IonicContact OE1-NE 2.72Å; E117-R121 PolarHBondContact OE1-NE 3.31Å; E117-R121 IonicContact OE1-NH2 2.7Å; E117-R121 PolarHBondContact OE1-NH2 3.2Å; T118-R121 PolarHBondContact O-N 3.38Å; V119-R121 PolarHBondContact O-N 3.21Å; R121-K125 WeakPolarHBondContact O-CG 3.41Å; R121-K125 PolarHBondContact O-N 3.09Å
122G94.3Very high93.2Very high7 Ų757 Ų577%0.07229%0.285CS..Hα-helixtrans-72.7-45.4178.900000113T118 V119 Y120 R124 K125 G126 R127T118-G122 PolarHBondContact O-N 2.95Å; V119-G122 PolarHBondContact O-N 3.29Å; Y120-G122 VanDerWaalsContact C-N 3.34Å; Y120-G122 PolarHBondContact O-N 2.92Å; G122-R124 PolarHBondContact O-N 2.86Å; G122-K125 CarbonylContact O-C 3.56Å; G122-K125 WeakPolarHBondContact O-CA 3.22Å; G122-K125 WeakPolarHBondContact O-CB 3.18Å; G122-K125 PolarHBondContact O-N 3.4Å; G122-G126 PolarHBondContact O-N 3.05Å; G122-R127 WeakPolarHBondContact O-CB 3.48Å; G122-R127 PolarHBondContact O-N 3.41Å
123A94.1Very high92.7Very high8 Ų861 Ų617%0.06631%0.311CS..Hα-helixtrans-64.3-39.2178.600000111.9F85 I90 V119 K125 G126F85-A123 HydrophobicContact CB-CB 3.69Å; F85-A123 HydrophobicContact CD1-CB 3.59Å; F85-A123 HydrophobicContact CD2-CB 4.22Å; F85-A123 HydrophobicContact CE1-CB 4.27Å; F85-A123 HydrophobicContact CG-CB 3.56Å; I90-A123 HydrophobicContact CD1-CB 3.8Å; I90-A123 HydrophobicContact CG1-CB 4.02Å; V119-A123 WeakPolarHBondContact O-CB 3.49Å; V119-A123 PolarHBondContact O-N 3.03Å; A123-K125 PolarHBondContact O-N 2.6Å; A123-G126 WeakPolarHBondContact O-CA 3.04Å; A123-G126 PolarHBondContact O-N 2.76Å
124R93.1Very high92Very high163 Ų16364.5 Ų64.562%0.61533%0.326SS*.Hα-helixtrans-61.3-27.7171.8-80.6-171.364-179.12.6114F85 Y120 G122 G126F85-R124 HydrophobicContact CE1-CG 4.4Å; F85-R124 HydrophobicContact CE2-CG 4.42Å; F85-R124 HydrophobicContact CZ-CG 3.8Å; Y120-R124 HydrophobicContact CD2-CG 4.31Å; Y120-R124 HydrophobicContact CE2-CG 4Å; Y120-R124 WeakPolarHBondContact O-CB 3.43Å; Y120-R124 WeakPolarHBondContact O-CG 3.2Å; Y120-R124 PolarHBondContact O-N 3.46Å; Y120-R124 WeakPolarHBondContact OH-CD 3.37Å; Y120-R124 PolarHBondContact OH-NH1 3.28Å; G122-R124 PolarHBondContact O-N 2.86Å; R124-G126 VanDerWaalsContact C-N 3.25Å
125K93.3Very high91.3Very high163 Ų16366.1 Ų66.171%0.70933%0.334SS*.THydrogen-bonded Turntrans-85.14.4173.3-68176.5-178.3-178.20112.9R121 G122 A123 R127R121-K125 WeakPolarHBondContact O-CG 3.41Å; R121-K125 PolarHBondContact O-N 3.09Å; G122-K125 CarbonylContact O-C 3.56Å; G122-K125 WeakPolarHBondContact O-CA 3.22Å; G122-K125 WeakPolarHBondContact O-CB 3.18Å; G122-K125 PolarHBondContact O-N 3.4Å; A123-K125 PolarHBondContact O-N 2.6Å; K125-R127 VanDerWaalsContact C-N 3.35Å
126G90.9Very high90.7Very high70 Ų7065.9 Ų65.972%0.72233%0.333SS*.THydrogen-bonded Turntrans77.814.8-179.200000114.5G122 A123 R124G122-G126 PolarHBondContact O-N 3.05Å; A123-G126 WeakPolarHBondContact O-CA 3.04Å; A123-G126 PolarHBondContact O-N 2.76Å; R124-G126 VanDerWaalsContact C-N 3.25Å
127R90.9Very high89.6Confident154 Ų15468 Ų6858%0.58135%0.348SS*.  trans-82.1127.5176.9-60.2-174.9177.5-175.7-3.3110.1G122 K125G122-R127 WeakPolarHBondContact O-CB 3.48Å; G122-R127 PolarHBondContact O-N 3.41Å; K125-R127 VanDerWaalsContact C-N 3.35Å
128G90.8Very high88.1Confident36 Ų3669.3 Ų69.337%0.37136%0.36SS..SBendtrans-83-14171.100000113.9M91M91-G128 WeakPolarHBondContact CB-O 3.39Å; M91-G128 PolarHBondContact N-O 3.18Å
129L92.3Very high86.5Confident75 Ų7572.1 Ų72.139%0.39337%0.369SS..EExtended strand (participates in β ladder)trans-126.7127.8175.3-179.769000109M91 D93 N99M91-L129 HydrophobicContact CB-CB 4.47Å; M91-L129 HydrophobicContact CB-CD1 3.51Å; M91-L129 HydrophobicContact CE-CB 4.42Å; M91-L129 CarbonylContact O-C 3.5Å; M91-L129 WeakPolarHBondContact O-CA 3.36Å; D93-L129 HydrophobicContact CB-CD1 4.38Å; N99-L129 HydrophobicContact CB-CD1 4.07Å
130V92.4Very high84.5Confident4 Ų477.5 Ų77.52%0.02439%0.39CS..EExtended strand (participates in β ladder)trans-117.3148.8174.3-57.90000110I90 M91 I92 D93 T118 V119I90-V130 HydrophobicContact CG2-CG1 4.18Å; I90-V130 HydrophobicContact CG2-CG2 4.35Å; M91-V130 WeakPolarHBondContact O-CG2 3.48Å; M91-V130 PolarHBondContact O-N 2.83Å; I92-V130 CarbonylContact C-O 3.54Å; I92-V130 WeakPolarHBondContact CA-O 3.44Å; I92-V130 HydrophobicContact CB-CG2 4.2Å; I92-V130 HydrophobicContact CG1-CG2 3.84Å; I92-V130 HydrophobicContact CG2-CG2 4.09Å; D93-V130 PolarHBondContact N-O 3.3Å; T118-V130 HydrophobicContact CG2-CB 4.26Å; T118-V130 HydrophobicContact CG2-CG2 4.4Å; V119-V130 HydrophobicContact CG2-CG2 3.91Å
131I91Very high81.8Confident125 Ų12585 Ų8564%0.64142%0.418SS*.EExtended strand (participates in β ladder)trans-96.7123.1177-61.2168.1000107D93 T118D93-I131 HydrophobicContact CB-CG1 4.47Å; T118-I131 VanDerWaalsContact CG2-O 3.25Å; T118-I131 WeakPolarHBondContact CG2-O 3.4Å
132S86.6Confident79.1Confident11 Ų1191 Ų918%0.07744%0.443CS..  trans-58.2141.8175172.20000110.3D93 K134D93-S132 WeakPolarHBondContact O-CB 3.05Å; D93-S132 PolarHBondContact O-N 3.28Å; S132-K134 WeakPolarHBondContact CB-O 3.43Å; S132-K134 PolarHBondContact O-N 2.81Å; S132-K134 VanDerWaalsContact O-N 3.12Å; S132-K134 PolarHBondContact OG-N 3.25Å; S132-K134 PolarHBondContact OG-O 2.94Å
133P81.7Confident78.4Confident87 Ų8795.3 Ų95.357%0.56546%0.462SS*.SBendtrans-64.2-14.617427.5-34.3000112.7D114D114-P133 HydrophobicContact CB-CG 4.15Å
134K82.3Confident77.6Confident92 Ų9299.8 Ų99.840%0.448%0.483SS..SBendtrans-129.8135.7-178.6-169.4168172-168.50111.1E111 S132 Y136E111-K134 WeakPolarHBondContact OE1-CD 3.43Å; E111-K134 WeakPolarHBondContact OE1-CE 3.46Å; E111-K134 IonicContact OE1-NZ 3.22Å; E111-K134 PolarHBondContact OE1-NZ 3.01Å; E111-K134 IonicContact OE2-NZ 3.79Å; S132-K134 WeakPolarHBondContact CB-O 3.43Å; S132-K134 PolarHBondContact O-N 2.81Å; S132-K134 VanDerWaalsContact O-N 3.12Å; S132-K134 PolarHBondContact OG-N 3.25Å; S132-K134 PolarHBondContact OG-O 2.94Å; K134-Y136 HydrophobicContact CB-CE2 4.37Å; K134-Y136 WeakPolarHBondContact O-CD2 3.35Å
135D79.6Confident76.7Confident91 Ų9196.3 Ų96.349%0.48748%0.475SS..  trans-87.6125.3175.7-175.68.1000110.4G95 S137G95-D135 WeakPolarHBondContact CA-OD1 3.27Å; D135-S137 WeakPolarHBondContact OD1-CB 3.5Å; D135-S137 PolarHBondContact OD1-N 3.25Å; D135-S137 PolarHBondContact OD1-OG 3.06Å; D135-S137 VanDerWaalsContact OD1-OG 3.06Å; D135-S137 PolarHBondContact OD2-OG 2.98Å
136Y80.9Confident75.7Confident0 Ų092.4 Ų92.40%046%0.462CS..  trans-98.32.4177.8-68.7-100.6000112.8L94 W104 L106 E111 I115 K134 T138 K139L94-Y136 HydrophobicContact CB-CD2 4.04Å; L94-Y136 HydrophobicContact CD2-CD2 3.61Å; L94-Y136 HydrophobicContact CD2-CE2 3.47Å; L94-Y136 VanDerWaalsContact CD2-CE2 3.47Å; L94-Y136 HydrophobicContact CG-CD2 4.44Å; L94-Y136 WeakPolarHBondContact O-CB 3.37Å; L94-Y136 PolarHBondContact O-N 3.12Å; W104-Y136 AromaticContact CE2-CD1 3.93Å; W104-Y136 HydrophobicContact CH2-CG 4.36Å; W104-Y136 AromaticContact CZ2-CD1 3.5Å; W104-Y136 HydrophobicContact CZ2-CD1 3.5Å; W104-Y136 HydrophobicContact CZ2-CD2 4.17Å; W104-Y136 AromaticContact CZ2-CE1 3.84Å; W104-Y136 HydrophobicContact CZ2-CE1 3.84Å; W104-Y136 HydrophobicContact CZ2-CE2 4.46Å; W104-Y136 AromaticContact CZ2-CG 3.67Å; W104-Y136 HydrophobicContact CZ2-CG 3.67Å; W104-Y136 AromaticContact NE1-CD1 3.88Å; W104-Y136 AromaticContact NE1-CE1 3.74Å; L106-Y136 HydrophobicContact CD2-CE1 3.97Å; L106-Y136 VanDerWaalsContact CD2-OH 3.23Å; L106-Y136 WeakPolarHBondContact CD2-OH 3.43Å; E111-Y136 WeakPolarHBondContact CG-OH 3.46Å; E111-Y136 WeakPolarHBondContact OE1-CE1 3.35Å; E111-Y136 PolarHBondContact OE1-OH 2.8Å; I115-Y136 HydrophobicContact CD1-CE2 4.22Å; I115-Y136 VanDerWaalsContact CD1-OH 3.29Å; I115-Y136 WeakPolarHBondContact CD1-OH 3.19Å; K134-Y136 HydrophobicContact CB-CE2 4.37Å; K134-Y136 WeakPolarHBondContact O-CD2 3.35Å; Y136-T138 PolarHBondContact O-N 2.8Å; Y136-T138 VanDerWaalsContact O-N 3.08Å; Y136-K139 HydrophobicContact CD1-CD 3.75Å; Y136-K139 HydrophobicContact CE1-CD 4.16Å; Y136-K139 PolarHBondContact O-N 3.4Å; Y136-K139 VanDerWaalsContact O-N 3.09Å
137S72.6Confident74.8Confident45 Ų4593.8 Ų93.832%0.31545%0.445SS..THydrogen-bonded Turntrans-52.5-32.8179.467.40000113.5G95 D135G95-S137 WeakPolarHBondContact O-CB 3.33Å; D135-S137 WeakPolarHBondContact OD1-CB 3.5Å; D135-S137 PolarHBondContact OD1-N 3.25Å; D135-S137 PolarHBondContact OD1-OG 3.06Å; D135-S137 VanDerWaalsContact OD1-OG 3.06Å; D135-S137 PolarHBondContact OD2-OG 2.98Å
138T64Low73.7Confident89 Ų8989.8 Ų89.855%0.54644%0.436SS..THydrogen-bonded Turntrans-89.2-24.2-178.855.90000114.2Y136 Y140 R141Y136-T138 PolarHBondContact O-N 2.8Å; Y136-T138 VanDerWaalsContact O-N 3.08Å; T138-Y140 PolarHBondContact O-N 3.33Å; T138-R141 PolarHBondContact O-N 3.09Å
139K60.7Low72.5Confident96 Ų9693.6 Ų93.642%0.41744%0.441SS..THydrogen-bonded Turntrans-69.1-22176.3-81.2-177.3173179.70112.1E111 Y136E111-K139 IonicContact OE1-NZ 2.74Å; E111-K139 PolarHBondContact OE1-NZ 3.11Å; E111-K139 VanDerWaalsContact OE1-NZ 3.12Å; E111-K139 IonicContact OE2-NZ 3.61Å; E111-K139 PolarHBondContact OE2-NZ 3.1Å; Y136-K139 HydrophobicContact CD1-CD 3.75Å; Y136-K139 HydrophobicContact CE1-CD 4.16Å; Y136-K139 PolarHBondContact O-N 3.4Å; Y136-K139 VanDerWaalsContact O-N 3.09Å
140Y53.2Low70.9Confident112 Ų11295.1 Ų95.144%0.43945%0.445SS..THydrogen-bonded Turntrans-96.96.5174.6-80.8-80.7000114.4T96 W104 T138 Y142T96-Y140 HydrophobicContact CG2-CD2 3.82Å; T96-Y140 HydrophobicContact CG2-CE2 3.92Å; W104-Y140 WeakPolarHBondContact CB-OH 3.39Å; W104-Y140 AromaticContact CD2-CE2 3.85Å; W104-Y140 HydrophobicContact CD2-CE2 3.85Å; W104-Y140 AromaticContact CD2-CZ 3.95Å; W104-Y140 AromaticContact CE3-CE2 3.71Å; W104-Y140 HydrophobicContact CE3-CE2 3.71Å; W104-Y140 AromaticContact CE3-CZ 3.73Å; W104-Y140 HydrophobicContact CG-CE2 4.43Å; W104-Y140 VanDerWaalsContact CG-OH 3.31Å; W104-Y140 HydrophobicContact CH2-CE2 4.25Å; W104-Y140 HydrophobicContact CZ2-CE2 4.41Å; W104-Y140 AromaticContact CZ3-CE2 3.91Å; W104-Y140 HydrophobicContact CZ3-CE2 3.91Å; T138-Y140 PolarHBondContact O-N 3.33Å; Y140-Y142 VanDerWaalsContact C-N 3.27Å; Y140-Y142 PolarHBondContact O-N 2.85Å; Y140-Y142 VanDerWaalsContact O-N 3.07Å
141R38.4Very low69.2Low202 Ų202102.7 Ų102.776%0.76248%0.48SS*.  trans-8279.1168.1-75-175.2169.8-176.4-2.9109.5T138T138-R141 PolarHBondContact O-N 3.09Å
142Y39Very low67.2Low282 Ų282100.6 Ų100.6100%1.10647%0.465SS*.  trans-121.30157-69.8-75.8000108.8Y140Y140-Y142 VanDerWaalsContact C-N 3.27Å; Y140-Y142 PolarHBondContact O-N 2.85Å; Y140-Y142 VanDerWaalsContact O-N 3.07Å

Retrieved 142 of 142 residues in 119.4 ms (Link to these results)

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