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Peptidyl-prolyl cis-trans isomerase

PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides.

AlphaFold DB , UniProt , Accession A0A077Z821, Species TRITR (Trichuris trichiura, Whipworm), 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
1M82.6Confident95.6Very high107 Ų10782.6 Ų82.653%0.52743%0.434SS..  0-62.90-65.8-53.1-177.600113.1V119 R122 I123 V126 I138M1-V119 HydrophobicContact CB-CG1 3.9Å; M1-R122 PolarHBondContact O-NH2 3.49Å; M1-R122 HydrophobicContact SD-CB 4.25Å; M1-I123 HydrophobicContact CB-CD1 4.41Å; M1-I123 HydrophobicContact CB-CG1 4.25Å; M1-I123 HydrophobicContact CG-CG1 4.01Å; M1-V126 HydrophobicContact CE-CG1 4Å; M1-I138 HydrophobicContact CE-CD1 4.16Å; M1-I138 HydrophobicContact CG-CG2 4.17Å
2G95.5Very high95.7Very high58 Ų5881.3 Ų81.360%0.59842%0.423SS*.  trans140.6-175.117300000113
3T96.1Very high95.9Very high121 Ų12175 Ų7574%0.74239%0.39SS*.  trans-86.8136179-54.60000111.1
4M97.4Very high96Very high48 Ų4874.1 Ų74.124%0.23639%0.392CS..  trans-116.7138.7170.7-74.4171.365.600108.8F95 L113 L115 V119 L120 I123M4-F95 HydrophobicContact CE-CD1 4.49Å; M4-F95 HydrophobicContact CE-CD2 3.88Å; M4-F95 HydrophobicContact CE-CE1 4.2Å; M4-F95 HydrophobicContact CE-CE2 3.54Å; M4-F95 HydrophobicContact CE-CG 4.34Å; M4-F95 HydrophobicContact CE-CZ 3.71Å; M4-L113 HydrophobicContact CB-CD1 3.75Å; M4-L113 HydrophobicContact CE-CD1 3.52Å; M4-L113 HydrophobicContact CE-CD2 4.05Å; M4-L113 HydrophobicContact CE-CG 4.45Å; M4-L113 HydrophobicContact CG-CD1 4.06Å; M4-L115 WeakPolarHBondContact CA-O 3.19Å; M4-V119 HydrophobicContact CG-CB 3.98Å; M4-V119 HydrophobicContact CG-CG1 4Å; M4-V119 HydrophobicContact SD-CB 4.38Å; M4-V119 HydrophobicContact SD-CG1 4.04Å; M4-L120 HydrophobicContact CE-CB 3.98Å; M4-L120 HydrophobicContact CE-CD1 4.14Å; M4-L120 HydrophobicContact CE-CG 4.48Å; M4-L120 HydrophobicContact SD-CB 4.48Å; M4-I123 HydrophobicContact SD-CD1 4.11Å
5M96.8Very high96.1Very high95 Ų9572.9 Ų72.947%0.46838%0.382SS..EExtended strand (participates in β ladder)trans-122.3128.9175.1-173.6-179.4-68.800108.8L113 C114 L115M5-L113 WeakPolarHBondContact O-CD1 3.32Å; M5-C114 PolarHBondContact O-N 3.42Å; M5-L115 HydrophobicContact CB-CB 3.86Å; M5-L115 HydrophobicContact CB-CD1 4.28Å; M5-L115 HydrophobicContact CB-CG 4.34Å; M5-L115 HydrophobicContact CE-CD1 3.92Å; M5-L115 PolarHBondContact N-O 2.75Å; M5-L115 PolarHBondContact O-N 3.27Å; M5-L115 HydrophobicContact SD-CD1 3.91Å
6V97.3Very high96.3Very high43 Ų4368.3 Ų68.326%0.26136%0.358SS..EExtended strand (participates in β ladder)trans-113143178.9-59.50000110.5L8 F20 L79 F95 R112 L113V6-L8 HydrophobicContact CG2-CD2 4.09Å; V6-F20 HydrophobicContact CG2-CE1 3.99Å; V6-L79 HydrophobicContact CB-CD2 4.16Å; V6-L79 HydrophobicContact CG1-CD2 4.17Å; V6-L79 HydrophobicContact CG2-CD2 4.22Å; V6-F95 HydrophobicContact CG1-CE1 3.64Å; V6-F95 HydrophobicContact CG1-CZ 3.62Å; V6-R112 CarbonylContact C-O 3.54Å; V6-R112 WeakPolarHBondContact CA-O 3.25Å; V6-R112 WeakPolarHBondContact CB-O 3.29Å; V6-L113 HydrophobicContact CG1-CD1 3.99Å
7E96.7Very high96.4Very high82 Ų8264.3 Ų64.338%0.38334%0.337SS..EExtended strand (participates in β ladder)trans-100.9134.5166.4170.4-177.2-169.400108.1G111 R112 C114E7-G111 CarbonylContact O-C 3.4Å; E7-G111 WeakPolarHBondContact O-CA 3.49Å; E7-R112 HydrophobicContact CB-CG 4.37Å; E7-R112 VanDerWaalsContact CD-NH2 3.34Å; E7-R112 PolarHBondContact N-O 3.42Å; E7-R112 PolarHBondContact O-N 2.87Å; E7-R112 IonicContact OE1-NH2 2.78Å; E7-R112 PolarHBondContact OE1-NH2 3.48Å; E7-R112 IonicContact OE2-CZ 3.2Å; E7-R112 IonicContact OE2-NE 3.33Å; E7-R112 PolarHBondContact OE2-NE 2.98Å; E7-R112 IonicContact OE2-NH2 3.49Å; E7-R112 PolarHBondContact OE2-NH2 3.42Å; E7-C114 WeakPolarHBondContact CB-SG 3.45Å; E7-C114 PolarHBondContact OE2-SG 2.72Å
8L97.6Very high96.5Very high32 Ų3269.4 Ų69.417%0.16835%0.351CS..EExtended strand (participates in β ladder)trans-103.9137.5-175.6-59.6-176.6000110.4V6 W10 C17 F20 A21 L79 F110V6-L8 HydrophobicContact CG2-CD2 4.09Å; L8-W10 HydrophobicContact CD1-CZ2 4.02Å; L8-W10 PolarHBondContact O-N 3.29Å; L8-W10 VanDerWaalsContact O-N 3.17Å; L8-C17 HydrophobicContact CB-CB 4.28Å; L8-C17 HydrophobicContact CD1-CB 4.39Å; L8-F20 HydrophobicContact CD1-CD1 4.34Å; L8-F20 HydrophobicContact CD2-CD1 4.06Å; L8-F20 HydrophobicContact CD2-CE1 4.45Å; L8-A21 HydrophobicContact CD1-CB 4.18Å; L8-L79 HydrophobicContact CD2-CD2 4.13Å; L8-F110 WeakPolarHBondContact CA-O 3.41Å; L8-F110 HydrophobicContact CD2-CD2 3.95Å; L8-F110 HydrophobicContact CD2-CE2 4.02Å
9Y97.5Very high96.6Very high44 Ų4465.7 Ų65.717%0.17333%0.332CS..  trans-90.868.8-178.2-59.3-24.3000111.1H11 H12 A13 L71 I109 F110 R112Y9-H11 PolarHBondContact O-N 3.29Å; Y9-H11 VanDerWaalsContact O-N 3.1Å; Y9-H12 PolarHBondContact O-N 2.76Å; Y9-A13 PolarHBondContact O-N 3.06Å; Y9-L71 HydrophobicContact CD2-CD1 3.75Å; Y9-L71 HydrophobicContact CD2-CD2 4.08Å; Y9-L71 HydrophobicContact CE2-CD1 4.35Å; Y9-L71 HydrophobicContact CE2-CD2 3.99Å; Y9-I109 HydrophobicContact CD2-CG2 4.21Å; Y9-I109 HydrophobicContact CE2-CG2 4.1Å; Y9-F110 PolarHBondContact N-O 3.1Å; Y9-R112 HydrophobicContact CE1-CG 4.01Å; Y9-R112 WeakPolarHBondContact OH-CB 3.18Å; Y9-R112 VanDerWaalsContact OH-CD 3.22Å; Y9-R112 WeakPolarHBondContact OH-CD 3.47Å; Y9-R112 VanDerWaalsContact OH-CG 3.29Å; Y9-R112 WeakPolarHBondContact OH-CG 3.46Å; Y9-R112 PolarHBondContact OH-NH1 3.39Å
10W96.7Very high96.6Very high93 Ų9363.5 Ų63.535%0.35232%0.32SS..THydrogen-bonded Turntrans-56.6-28.2-175.1-71.899.5000114.9L8 P14 C17 R18 A21 W147L8-W10 HydrophobicContact CD1-CZ2 4.02Å; L8-W10 PolarHBondContact O-N 3.29Å; L8-W10 VanDerWaalsContact O-N 3.17Å; W10-P14 WeakPolarHBondContact O-CA 3.22Å; W10-P14 WeakPolarHBondContact O-CB 3.36Å; W10-C17 HydrophobicContact CD2-CB 3.59Å; W10-C17 HydrophobicContact CE3-CB 3.4Å; W10-C17 HydrophobicContact CG-CB 4.26Å; W10-C17 HydrophobicContact CH2-CB 3.94Å; W10-C17 HydrophobicContact CZ2-CB 4.11Å; W10-C17 HydrophobicContact CZ3-CB 3.6Å; W10-R18 HydrophobicContact CH2-CB 4.36Å; W10-R18 HydrophobicContact CZ3-CB 3.9Å; W10-R18 VanDerWaalsContact CZ3-N 3.32Å; W10-A21 HydrophobicContact CH2-CB 3.98Å; W10-A21 HydrophobicContact CZ2-CB 4.01Å; W10-W147 AromaticContact CH2-CH2 3.67Å; W10-W147 HydrophobicContact CH2-CH2 3.67Å; W10-W147 AromaticContact CH2-CZ3 3.83Å; W10-W147 HydrophobicContact CH2-CZ3 3.83Å; W10-W147 AromaticContact CZ2-CH2 3.79Å; W10-W147 HydrophobicContact CZ2-CH2 3.79Å; W10-W147 AromaticContact CZ2-CZ3 3.6Å; W10-W147 HydrophobicContact CZ2-CZ3 3.6Å
11H97Very high96.7Very high186 Ų18660.6 Ų60.686%0.86131%0.306SS*.THydrogen-bonded Turntrans-76.3-35.3177.9-69.4-65.5000112.8Y9Y9-H11 PolarHBondContact O-N 3.29Å; Y9-H11 VanDerWaalsContact O-N 3.1Å
12H97.6Very high97.3Very high66 Ų6658.1 Ų58.131%0.30629%0.293SS..THydrogen-bonded Turntrans-86.4-40.1-176.7-63.483.9000112.6Y9 A68 D70 L71Y9-H12 PolarHBondContact O-N 2.76Å; H12-A68 HydrophobicContact CB-CB 4.22Å; H12-D70 IonicContact CD2-OD1 3.17Å; H12-D70 PolarHBondContact CD2-OD1 3.44Å; H12-D70 VanDerWaalsContact CD2-OD1 3.24Å; H12-D70 IonicContact CD2-OD2 2.62Å; H12-D70 IonicContact CE1-OD2 3.21Å; H12-D70 IonicContact NE2-OD1 3.28Å; H12-D70 PolarHBondContact NE2-OD1 2.85Å; H12-D70 IonicContact NE2-OD2 3.66Å; H12-D70 PolarHBondContact NE2-OD2 3.25Å; H12-L71 HydrophobicContact CB-CD1 3.58Å
13A97.8Very high97.4Very high0 Ų055.6 Ų55.60%027%0.266CS..  trans-136.164.1-174.400000112Y9 K15 A16 C17 E66 T108 F110Y9-A13 PolarHBondContact O-N 3.06Å; A13-K15 VanDerWaalsContact C-N 3.33Å; A13-K15 PolarHBondContact O-N 3.3Å; A13-A16 HydrophobicContact CB-CB 4.1Å; A13-A16 PolarHBondContact O-N 2.86Å; A13-C17 VanDerWaalsContact O-CB 3.3Å; A13-C17 WeakPolarHBondContact O-CB 3.19Å; A13-C17 PolarHBondContact O-N 3.16Å; A13-C17 PolarHBondContact O-SG 2.86Å; A13-E66 WeakPolarHBondContact CA-OE2 3.24Å; A13-E66 HydrophobicContact CB-CB 3.97Å; A13-E66 WeakPolarHBondContact CB-OE2 3.41Å; A13-T108 HydrophobicContact CB-CG2 3.78Å; A13-F110 HydrophobicContact CB-CB 3.75Å
14P97.8Very high97.5Very high63 Ų6350.1 Ų50.141%0.40923%0.233SC..Hα-helixtrans-59.4-36.4-17521.5-32.7000114W10 R18 E66W10-P14 WeakPolarHBondContact O-CA 3.22Å; W10-P14 WeakPolarHBondContact O-CB 3.36Å; P14-R18 VanDerWaalsContact O-CB 3.23Å; P14-R18 WeakPolarHBondContact O-CB 3.47Å; P14-R18 PolarHBondContact O-N 3.44Å; P14-E66 WeakPolarHBondContact CD-OE1 3.15Å; P14-E66 VanDerWaalsContact CG-OE1 3.29Å; P14-E66 WeakPolarHBondContact CG-OE1 3.2Å
15K97.9Very high97.3Very high55 Ų5553.6 Ų53.624%0.23925%0.248CC..Hα-helixtrans-73.1-45.1179.1-63.7-170.675.2174.60111.6A13 R18 N19 Y59 F63 E64 E66A13-K15 VanDerWaalsContact C-N 3.33Å; A13-K15 PolarHBondContact O-N 3.3Å; K15-R18 PolarHBondContact O-N 3.19Å; K15-N19 VanDerWaalsContact O-CB 3.28Å; K15-N19 WeakPolarHBondContact O-CB 3.35Å; K15-N19 PolarHBondContact O-N 3.38Å; K15-Y59 HydrophobicContact CB-CE2 4.19Å; K15-Y59 PolarHBondContact O-OH 2.87Å; K15-F63 HydrophobicContact CB-CD2 4.26Å; K15-F63 HydrophobicContact CB-CE2 4.42Å; K15-E64 HydrophobicContact CD-CG 4.46Å; K15-E64 WeakPolarHBondContact CD-OE1 3.49Å; K15-E64 WeakPolarHBondContact CE-OE1 3.48Å; K15-E64 IonicContact NZ-OE1 2.81Å; K15-E64 PolarHBondContact NZ-OE1 3.32Å; K15-E64 IonicContact NZ-OE2 2.64Å; K15-E64 PolarHBondContact NZ-OE2 3.44Å; K15-E66 WeakPolarHBondContact CB-OE1 3.32Å; K15-E66 WeakPolarHBondContact CB-OE2 3.25Å; K15-E66 WeakPolarHBondContact CG-OE1 3.24Å; K15-E66 PolarHBondContact N-OE1 2.8Å; K15-E66 PolarHBondContact N-OE2 2.85Å
16A98.4Very high97.3Very high0 Ų056.6 Ų56.60%025%0.254CS..Hα-helixtrans-62.8-43.817700000111.3A13 R18 N19 F20 F63 E66 M81 T108 F110A13-A16 HydrophobicContact CB-CB 4.1Å; A13-A16 PolarHBondContact O-N 2.86Å; A16-R18 PolarHBondContact O-N 2.93Å; A16-N19 PolarHBondContact O-N 2.9Å; A16-F20 WeakPolarHBondContact O-CB 3.45Å; A16-F20 PolarHBondContact O-N 2.95Å; A16-F63 HydrophobicContact CB-CE2 4.03Å; A16-F63 HydrophobicContact CB-CZ 4.13Å; A16-E66 PolarHBondContact N-OE2 3.5Å; A16-M81 HydrophobicContact CB-CG 4.04Å; A16-M81 HydrophobicContact CB-SD 4.43Å; A16-T108 HydrophobicContact CB-CG2 3.74Å; A16-F110 HydrophobicContact CB-CB 3.65Å; A16-F110 HydrophobicContact CB-CD1 4.32Å; A16-F110 HydrophobicContact CB-CG 3.95Å
17C98.1Very high97.2Very high0 Ų055.5 Ų55.50%025%0.252CS..Hα-helixtrans-60.7-46.4175.5-67.50000111.8L8 W10 A13 F20 A21 F110L8-C17 HydrophobicContact CB-CB 4.28Å; L8-C17 HydrophobicContact CD1-CB 4.39Å; W10-C17 HydrophobicContact CD2-CB 3.59Å; W10-C17 HydrophobicContact CE3-CB 3.4Å; W10-C17 HydrophobicContact CG-CB 4.26Å; W10-C17 HydrophobicContact CH2-CB 3.94Å; W10-C17 HydrophobicContact CZ2-CB 4.11Å; W10-C17 HydrophobicContact CZ3-CB 3.6Å; A13-C17 VanDerWaalsContact O-CB 3.3Å; A13-C17 WeakPolarHBondContact O-CB 3.19Å; A13-C17 PolarHBondContact O-N 3.16Å; A13-C17 PolarHBondContact O-SG 2.86Å; C17-F20 PolarHBondContact O-N 3.34Å; C17-A21 VanDerWaalsContact O-CB 3.24Å; C17-A21 WeakPolarHBondContact O-CB 3.45Å; C17-A21 PolarHBondContact O-N 2.75Å; C17-F110 PolarHBondContact SG-O 3.05Å; C17-F110 VanDerWaalsContact SG-O 3.34Å
18R97.7Very high97.2Very high156 Ų15655 Ų5559%0.58925%0.247SC*.Hα-helixtrans-61.9-46.2177.5-176.1177.4-78.4-1070.3111.3W10 P14 K15 A16 E22 I58 Y59W10-R18 HydrophobicContact CH2-CB 4.36Å; W10-R18 HydrophobicContact CZ3-CB 3.9Å; W10-R18 VanDerWaalsContact CZ3-N 3.32Å; P14-R18 VanDerWaalsContact O-CB 3.23Å; P14-R18 WeakPolarHBondContact O-CB 3.47Å; P14-R18 PolarHBondContact O-N 3.44Å; K15-R18 PolarHBondContact O-N 3.19Å; A16-R18 PolarHBondContact O-N 2.93Å; R18-E22 WeakPolarHBondContact O-CB 3.38Å; R18-E22 PolarHBondContact O-N 2.81Å; R18-I58 HydrophobicContact CG-CD1 3.87Å; R18-Y59 WeakPolarHBondContact CB-OH 3.31Å; R18-Y59 WeakPolarHBondContact CD-OH 3.41Å
19N98.2Very high97.2Very high0 Ų053.5 Ų53.50%024%0.239CC..Hα-helixtrans-56.4-53.8176.7-178.959.7000111.3K15 A16 A21 E22 L23 S57 I58 Y59 F63 G90K15-N19 VanDerWaalsContact O-CB 3.28Å; K15-N19 WeakPolarHBondContact O-CB 3.35Å; K15-N19 PolarHBondContact O-N 3.38Å; A16-N19 PolarHBondContact O-N 2.9Å; N19-A21 PolarHBondContact O-N 2.74Å; N19-E22 PolarHBondContact O-N 3.08Å; N19-L23 WeakPolarHBondContact O-CB 3.21Å; N19-L23 VanDerWaalsContact O-CG 3.23Å; N19-L23 WeakPolarHBondContact O-CG 3.44Å; N19-L23 PolarHBondContact O-N 3.45Å; N19-S57 VanDerWaalsContact OD1-CA 3.25Å; N19-S57 WeakPolarHBondContact OD1-CA 3.45Å; N19-S57 WeakPolarHBondContact OD1-CB 3.39Å; N19-I58 HydrophobicContact CB-CG1 4.31Å; N19-I58 PolarHBondContact OD1-N 2.76Å; N19-Y59 HydrophobicContact CB-CE2 4.04Å; N19-F63 HydrophobicContact CB-CE1 4.19Å; N19-F63 HydrophobicContact CB-CZ 4.3Å; N19-F63 WeakPolarHBondContact ND2-CE1 3.43Å; N19-G90 PolarHBondContact ND2-O 3.18Å
20F98.1Very high97.2Very high20 Ų2054.8 Ų54.89%0.08825%0.249CC..Hα-helixtrans-64.1-43.9-177.5-175.3-94000113V6 L8 A16 C17 S24 Y29 L79 F93 F110V6-F20 HydrophobicContact CG2-CE1 3.99Å; L8-F20 HydrophobicContact CD1-CD1 4.34Å; L8-F20 HydrophobicContact CD2-CD1 4.06Å; L8-F20 HydrophobicContact CD2-CE1 4.45Å; A16-F20 WeakPolarHBondContact O-CB 3.45Å; A16-F20 PolarHBondContact O-N 2.95Å; C17-F20 PolarHBondContact O-N 3.34Å; F20-S24 WeakPolarHBondContact O-CB 3.31Å; F20-S24 PolarHBondContact O-N 2.91Å; F20-S24 PolarHBondContact O-OG 3.41Å; F20-Y29 AromaticContact CD2-CE2 3.75Å; F20-Y29 HydrophobicContact CD2-CE2 3.75Å; F20-Y29 AromaticContact CD2-CZ 3.99Å; F20-Y29 AromaticContact CE2-CE2 3.8Å; F20-Y29 HydrophobicContact CE2-CE2 3.8Å; F20-Y29 HydrophobicContact CG-CE2 4.38Å; F20-Y29 HydrophobicContact CZ-CE2 4.46Å; F20-L79 HydrophobicContact CE1-CD2 4.41Å; F20-L79 HydrophobicContact CZ-CD2 4.28Å; F20-F93 HydrophobicContact CD2-CD1 4.13Å; F20-F93 AromaticContact CE2-CD1 3.64Å; F20-F93 HydrophobicContact CE2-CD1 3.64Å; F20-F93 HydrophobicContact CE2-CD2 4.34Å; F20-F93 AromaticContact CE2-CE1 3.69Å; F20-F93 HydrophobicContact CE2-CE1 3.69Å; F20-F93 HydrophobicContact CE2-CE2 4.39Å; F20-F93 AromaticContact CE2-CG 3.98Å; F20-F93 HydrophobicContact CE2-CG 3.98Å; F20-F93 HydrophobicContact CE2-CZ 4.07Å; F20-F110 HydrophobicContact CB-CD2 4.32Å; F20-F110 HydrophobicContact CB-CE2 3.56Å; F20-F110 HydrophobicContact CB-CZ 4.15Å; F20-F110 AromaticContact CD1-CE2 3.99Å; F20-F110 HydrophobicContact CD1-CE2 3.99Å; F20-F110 AromaticContact CD2-CE2 3.72Å; F20-F110 HydrophobicContact CD2-CE2 3.72Å; F20-F110 AromaticContact CD2-CZ 3.66Å; F20-F110 HydrophobicContact CD2-CZ 3.66Å; F20-F110 HydrophobicContact CE2-CE2 4.39Å; F20-F110 HydrophobicContact CE2-CZ 4.21Å; F20-F110 AromaticContact CG-CE2 3.48Å; F20-F110 HydrophobicContact CG-CE2 3.48Å; F20-F110 VanDerWaalsContact CG-CE2 3.48Å; F20-F110 AromaticContact CG-CZ 3.94Å; F20-F110 HydrophobicContact CG-CZ 3.94Å
21A97.2Very high97.2Very high4 Ų452.8 Ų52.83%0.03326%0.257CS..Hα-helixtrans-65.2-42.9179.300000111.8L8 W10 C17 N19 S24 H25 A145 W147L8-A21 HydrophobicContact CD1-CB 4.18Å; W10-A21 HydrophobicContact CH2-CB 3.98Å; W10-A21 HydrophobicContact CZ2-CB 4.01Å; C17-A21 VanDerWaalsContact O-CB 3.24Å; C17-A21 WeakPolarHBondContact O-CB 3.45Å; C17-A21 PolarHBondContact O-N 2.75Å; N19-A21 PolarHBondContact O-N 2.74Å; A21-S24 PolarHBondContact O-N 3.18Å; A21-H25 WeakPolarHBondContact O-CB 3.41Å; A21-H25 PolarHBondContact O-N 2.98Å; A21-A145 HydrophobicContact CB-CB 4.13Å; A21-W147 HydrophobicContact CB-CH2 4.38Å; A21-W147 HydrophobicContact CB-CZ2 4.46Å
22E96.8Very high97.2Very high55 Ų5544.2 Ų44.226%0.25722%0.218SC..Hα-helixtrans-70-43.2179.8-17864.1-166.700111.8R18 N19 S24 H25 R26 I58R18-E22 WeakPolarHBondContact O-CB 3.38Å; R18-E22 PolarHBondContact O-N 2.81Å; N19-E22 PolarHBondContact O-N 3.08Å; E22-S24 VanDerWaalsContact C-N 3.29Å; E22-S24 PolarHBondContact O-N 2.83Å; E22-H25 PolarHBondContact O-N 3.4Å; E22-R26 VanDerWaalsContact O-CG 3.31Å; E22-R26 WeakPolarHBondContact O-CG 3.41Å; E22-R26 PolarHBondContact O-N 3.19Å; E22-R26 IonicContact OE1-CZ 3.91Å; E22-R26 IonicContact OE1-NE 2.75Å; E22-R26 PolarHBondContact OE1-NE 3.41Å; E22-R26 IonicContact OE1-NH2 2.78Å; E22-R26 PolarHBondContact OE1-NH2 3.45Å; E22-I58 HydrophobicContact CB-CD1 4.04Å; E22-I58 HydrophobicContact CB-CG2 3.96Å; E22-I58 HydrophobicContact CG-CB 4.5Å; E22-I58 HydrophobicContact CG-CD1 4.19Å; E22-I58 HydrophobicContact CG-CG2 3.76Å
23L97.4Very high97.2Very high5 Ų543.3 Ų43.33%0.02622%0.215CC..Hα-helixtrans-59.6-41.6172.8-70.6175.3000111.1N19 R26 G27 Y28 Y29 I58N19-L23 WeakPolarHBondContact O-CB 3.21Å; N19-L23 VanDerWaalsContact O-CG 3.23Å; N19-L23 WeakPolarHBondContact O-CG 3.44Å; N19-L23 PolarHBondContact O-N 3.45Å; L23-R26 PolarHBondContact O-N 2.96Å; L23-G27 PolarHBondContact O-N 3.18Å; L23-Y28 HydrophobicContact CB-CD1 4.26Å; L23-Y28 HydrophobicContact CB-CG 4.34Å; L23-Y28 HydrophobicContact CD1-CD1 4.34Å; L23-Y28 HydrophobicContact CD1-CE1 4.47Å; L23-Y28 HydrophobicContact CD2-CD1 3.91Å; L23-Y28 HydrophobicContact CD2-CD2 3.9Å; L23-Y28 HydrophobicContact CD2-CE1 4.32Å; L23-Y28 HydrophobicContact CD2-CE2 4.29Å; L23-Y28 HydrophobicContact CD2-CG 3.67Å; L23-Y28 HydrophobicContact CG-CD1 4.39Å; L23-Y28 HydrophobicContact CG-CG 4.49Å; L23-Y28 WeakPolarHBondContact O-CB 3.46Å; L23-Y28 PolarHBondContact O-N 3.47Å; L23-Y29 HydrophobicContact CB-CD2 4.33Å; L23-Y29 HydrophobicContact CB-CE2 3.71Å; L23-Y29 HydrophobicContact CD1-CE1 4.49Å; L23-Y29 WeakPolarHBondContact CD1-OH 3.28Å; L23-I58 HydrophobicContact CD2-CG2 3.83Å; L23-I58 HydrophobicContact CG-CG2 3.86Å
24S96.8Very high97.2Very high5 Ų544 Ų444%0.03522%0.218CC..Hα-helixtrans-63.5-43.6174.1-61.50000112.2F20 A21 E22 R26 G27 Y29 S143F20-S24 WeakPolarHBondContact O-CB 3.31Å; F20-S24 PolarHBondContact O-N 2.91Å; F20-S24 PolarHBondContact O-OG 3.41Å; A21-S24 PolarHBondContact O-N 3.18Å; E22-S24 VanDerWaalsContact C-N 3.29Å; E22-S24 PolarHBondContact O-N 2.83Å; S24-R26 VanDerWaalsContact C-N 3.34Å; S24-R26 PolarHBondContact O-N 3.44Å; S24-G27 PolarHBondContact O-N 3.17Å; S24-Y29 WeakPolarHBondContact OG-CD2 3.33Å; S24-S143 WeakPolarHBondContact CA-OG 3.47Å
25H95Very high97.1Very high122 Ų12241.8 Ų41.857%0.56520%0.202SC*.Hα-helixtrans-62.2-39.9178.4-179.163.1000112.4A21 E22 G27A21-H25 WeakPolarHBondContact O-CB 3.41Å; A21-H25 PolarHBondContact O-N 2.98Å; E22-H25 PolarHBondContact O-N 3.4Å; H25-G27 PolarHBondContact O-N 2.87Å
26R95.1Very high97.1Very high158 Ų15843.6 Ų43.660%0.59621%0.207SC*.THydrogen-bonded Turntrans-71.5-6175-67.1176.1-171.6-173.35.3113.8E22 L23 S24 Y28E22-R26 VanDerWaalsContact O-CG 3.31Å; E22-R26 WeakPolarHBondContact O-CG 3.41Å; E22-R26 PolarHBondContact O-N 3.19Å; E22-R26 IonicContact OE1-CZ 3.91Å; E22-R26 IonicContact OE1-NE 2.75Å; E22-R26 PolarHBondContact OE1-NE 3.41Å; E22-R26 IonicContact OE1-NH2 2.78Å; E22-R26 PolarHBondContact OE1-NH2 3.45Å; L23-R26 PolarHBondContact O-N 2.96Å; S24-R26 VanDerWaalsContact C-N 3.34Å; S24-R26 PolarHBondContact O-N 3.44Å; R26-Y28 PolarHBondContact O-N 3.2Å
27G95.9Very high97.1Very high20 Ų2043.6 Ų43.621%0.20621%0.207CC..THydrogen-bonded Turntrans70.618.6-174.500000113.8L23 S24 H25 Y29 N30L23-G27 PolarHBondContact O-N 3.18Å; S24-G27 PolarHBondContact O-N 3.17Å; H25-G27 PolarHBondContact O-N 2.87Å; G27-Y29 PolarHBondContact O-N 2.83Å; G27-N30 VanDerWaalsContact CA-ND2 3.32Å; G27-N30 WeakPolarHBondContact CA-ND2 3.35Å; G27-N30 WeakPolarHBondContact O-CB 3.3Å; G27-N30 VanDerWaalsContact O-CG 3.25Å; G27-N30 PolarHBondContact O-N 3.44Å; G27-N30 PolarHBondContact O-ND2 2.86Å
28Y97.1Very high97Very high70 Ų7045.1 Ų45.128%0.27522%0.215SC..THydrogen-bonded Turntrans-60.3-32.7-177.9-178.7-88.4000112.6L23 R26 N30 T32 P48 G55 S56 S91L23-Y28 HydrophobicContact CB-CD1 4.26Å; L23-Y28 HydrophobicContact CB-CG 4.34Å; L23-Y28 HydrophobicContact CD1-CD1 4.34Å; L23-Y28 HydrophobicContact CD1-CE1 4.47Å; L23-Y28 HydrophobicContact CD2-CD1 3.91Å; L23-Y28 HydrophobicContact CD2-CD2 3.9Å; L23-Y28 HydrophobicContact CD2-CE1 4.32Å; L23-Y28 HydrophobicContact CD2-CE2 4.29Å; L23-Y28 HydrophobicContact CD2-CG 3.67Å; L23-Y28 HydrophobicContact CG-CD1 4.39Å; L23-Y28 HydrophobicContact CG-CG 4.49Å; L23-Y28 WeakPolarHBondContact O-CB 3.46Å; L23-Y28 PolarHBondContact O-N 3.47Å; R26-Y28 PolarHBondContact O-N 3.2Å; Y28-N30 VanDerWaalsContact C-N 3.33Å; Y28-T32 WeakPolarHBondContact O-CG2 3.49Å; Y28-P48 HydrophobicContact CD1-CG 4.08Å; Y28-P48 HydrophobicContact CE1-CG 3.3Å; Y28-P48 HydrophobicContact CE2-CG 3.87Å; Y28-P48 WeakPolarHBondContact OH-CD 3.4Å; Y28-P48 VanDerWaalsContact OH-CG 3.24Å; Y28-P48 WeakPolarHBondContact OH-CG 3.34Å; Y28-G55 WeakPolarHBondContact OH-CA 3.48Å; Y28-S56 PolarHBondContact OH-N 3.21Å; Y28-S56 VanDerWaalsContact OH-N 3.09Å; Y28-S91 VanDerWaalsContact CE1-CB 3.41Å; Y28-S91 WeakPolarHBondContact CE1-OG 3.25Å; Y28-S91 PolarHBondContact OH-OG 3.02Å
29Y97.9Very high96.9Very high1 Ų141 Ų410%0.00421%0.209CC..THydrogen-bonded Turntrans-83.2-5.5176.6-59.5-55.1000113.9F20 L23 S24 G27 G31 T32 S91 F93 I140F20-Y29 AromaticContact CD2-CE2 3.75Å; F20-Y29 HydrophobicContact CD2-CE2 3.75Å; F20-Y29 AromaticContact CD2-CZ 3.99Å; F20-Y29 AromaticContact CE2-CE2 3.8Å; F20-Y29 HydrophobicContact CE2-CE2 3.8Å; F20-Y29 HydrophobicContact CG-CE2 4.38Å; F20-Y29 HydrophobicContact CZ-CE2 4.46Å; L23-Y29 HydrophobicContact CB-CD2 4.33Å; L23-Y29 HydrophobicContact CB-CE2 3.71Å; L23-Y29 HydrophobicContact CD1-CE1 4.49Å; L23-Y29 WeakPolarHBondContact CD1-OH 3.28Å; S24-Y29 WeakPolarHBondContact OG-CD2 3.33Å; G27-Y29 PolarHBondContact O-N 2.83Å; Y29-G31 PolarHBondContact O-N 2.78Å; Y29-T32 WeakPolarHBondContact O-CB 3.36Å; Y29-T32 WeakPolarHBondContact O-CG2 3.18Å; Y29-T32 PolarHBondContact O-N 3.21Å; Y29-T32 VanDerWaalsContact O-N 3.08Å; Y29-T32 PolarHBondContact O-OG1 3.27Å; Y29-S91 VanDerWaalsContact CE1-O 3.29Å; Y29-S91 WeakPolarHBondContact CE1-O 3.43Å; Y29-S91 PolarHBondContact OH-O 3.49Å; Y29-F93 HydrophobicContact CD1-CE1 4.11Å; Y29-F93 HydrophobicContact CE1-CD1 4.15Å; Y29-F93 AromaticContact CE1-CE1 3.8Å; Y29-F93 HydrophobicContact CE1-CE1 3.8Å; Y29-F93 HydrophobicContact CE2-CE1 4.38Å; Y29-F93 AromaticContact CZ-CE1 3.94Å; Y29-I140 WeakPolarHBondContact O-CB 3.36Å
30N97Very high96.6Very high72 Ų7247.4 Ų47.439%0.38524%0.243SC..THydrogen-bonded Turntrans-66.6125-179.9-61.5-13000110G27 Y28 T32 I140 K142 S143G27-N30 VanDerWaalsContact CA-ND2 3.32Å; G27-N30 WeakPolarHBondContact CA-ND2 3.35Å; G27-N30 WeakPolarHBondContact O-CB 3.3Å; G27-N30 VanDerWaalsContact O-CG 3.25Å; G27-N30 PolarHBondContact O-N 3.44Å; G27-N30 PolarHBondContact O-ND2 2.86Å; Y28-N30 VanDerWaalsContact C-N 3.33Å; N30-T32 PolarHBondContact O-N 3.21Å; N30-I140 CarbonylContact C-O 3.48Å; N30-K142 VanDerWaalsContact OD1-CA 3.29Å; N30-K142 WeakPolarHBondContact OD1-CA 3.41Å; N30-S143 PolarHBondContact OD1-N 3.2Å
31G96.3Very high96.6Very high51 Ų5148.6 Ų48.653%0.52625%0.248SC..THydrogen-bonded Turntrans79.6-5.5-175.900000114.8Y29 I140Y29-G31 PolarHBondContact O-N 2.78Å; G31-I140 PolarHBondContact N-O 2.93Å
32T97.4Very high96.6Very high6 Ų648.8 Ų48.84%0.03725%0.249CC..  trans-70149.5178.266.90000111.4Y28 Y29 N30 P48 S139 I140Y28-T32 WeakPolarHBondContact O-CG2 3.49Å; Y29-T32 WeakPolarHBondContact O-CB 3.36Å; Y29-T32 WeakPolarHBondContact O-CG2 3.18Å; Y29-T32 PolarHBondContact O-N 3.21Å; Y29-T32 VanDerWaalsContact O-N 3.08Å; Y29-T32 PolarHBondContact O-OG1 3.27Å; N30-T32 PolarHBondContact O-N 3.21Å; T32-P48 HydrophobicContact CG2-CB 4.29Å; T32-P48 HydrophobicContact CG2-CG 4.35Å; T32-S139 CarbonylContact O-C 3.48Å; T32-S139 VanDerWaalsContact O-CA 3.25Å; T32-S139 WeakPolarHBondContact O-CA 3.42Å; T32-I140 PolarHBondContact O-N 3.15Å
33L97Very high96.7Very high47 Ų4746.2 Ų46.225%0.24624%0.236CC..BIsolated β-bridgetrans-96.6149.6-176.4-56.3-179000111.7H35 G45 R137 I138L33-H35 VanDerWaalsContact C-N 3.32Å; L33-H35 PolarHBondContact O-N 3.43Å; L33-G45 WeakPolarHBondContact O-CA 3.48Å; L33-R137 HydrophobicContact CD1-CG 4.48Å; L33-R137 HydrophobicContact CD2-CB 4.26Å; L33-I138 WeakPolarHBondContact CA-O 3.23Å
34F97.7Very high96.7Very high14 Ų1447 Ų476%0.06124%0.24CC..  trans-75.692.9151.9-65.2-69.3000107.5R36 I37 V43 Q44 F93 I123 P134 I138 I140F34-R36 VanDerWaalsContact C-N 3.33Å; F34-I37 HydrophobicContact CB-CD1 4.26Å; F34-I37 HydrophobicContact CB-CG1 4.46Å; F34-V43 HydrophobicContact CB-CG1 4.11Å; F34-V43 HydrophobicContact CD1-CG1 3.45Å; F34-V43 VanDerWaalsContact CD1-CG1 3.45Å; F34-V43 HydrophobicContact CD2-CG1 4.5Å; F34-V43 HydrophobicContact CE1-CG1 3.92Å; F34-V43 HydrophobicContact CG-CG1 3.77Å; F34-Q44 CarbonylContact C-O 3.51Å; F34-Q44 WeakPolarHBondContact CA-O 3.28Å; F34-F93 HydrophobicContact CE1-CE2 4.14Å; F34-F93 HydrophobicContact CE1-CZ 4.42Å; F34-I123 HydrophobicContact CD2-CD1 4.41Å; F34-I123 HydrophobicContact CD2-CG2 4.38Å; F34-I123 HydrophobicContact CE2-CD1 4.04Å; F34-P134 WeakPolarHBondContact O-CG 3.36Å; F34-I138 HydrophobicContact CD2-CB 4.27Å; F34-I138 HydrophobicContact CD2-CG2 3.72Å; F34-I138 HydrophobicContact CE2-CG2 4.35Å; F34-I138 PolarHBondContact N-O 3.18Å; F34-I140 HydrophobicContact CE1-CD1 4.45Å; F34-I140 HydrophobicContact CE2-CG1 3.96Å; F34-I140 HydrophobicContact CZ-CD1 4.1Å; F34-I140 HydrophobicContact CZ-CG1 3.97Å
35H96.9Very high96.8Very high16 Ų1646.8 Ų46.87%0.07424%0.239CC..  trans-85-8.4-170.558.3-92.9000113L33 Q44 G52 Q92L33-H35 VanDerWaalsContact C-N 3.32Å; L33-H35 PolarHBondContact O-N 3.43Å; H35-Q44 PolarHBondContact N-O 2.83Å; H35-Q44 VanDerWaalsContact N-O 3.15Å; H35-G52 WeakPolarHBondContact CD2-CA 3.46Å; H35-G52 WeakPolarHBondContact NE2-CA 3.39Å; H35-Q92 PolarHBondContact CE1-OE1 3.37Å; H35-Q92 PolarHBondContact NE2-OE1 3.3Å
36R97.7Very high96.9Very high93 Ų9341 Ų4135%0.35121%0.212SC..EExtended strand (participates in β ladder)trans-145.9123.9178.4-175-178.7-170.9-158.23.3111F34 Q44 D132F34-R36 VanDerWaalsContact C-N 3.33Å; R36-Q44 HydrophobicContact CB-CB 4.14Å; R36-Q44 PolarHBondContact N-O 3.28Å; R36-Q44 PolarHBondContact O-N 3.07Å; R36-D132 CarbonylContact C-O 3.54Å; R36-D132 WeakPolarHBondContact CA-O 3.45Å; R36-D132 HydrophobicContact CG-CB 3.77Å; R36-D132 IonicContact CZ-OD2 3.85Å; R36-D132 IonicContact NE-OD2 3.59Å; R36-D132 PolarHBondContact NE-OD2 3.44Å; R36-D132 VanDerWaalsContact NE-OD2 3.17Å; R36-D132 IonicContact NH2-OD2 3.24Å; R36-D132 PolarHBondContact NH2-OD2 3.43Å
37I97.6Very high97Very high0 Ų033.5 Ų33.50%018%0.183CC..EExtended strand (participates in β ladder)trans-134123.4-179.5-61.2-174.3000108.8F34 V43 I123 V126 T128 D132 P134 I138F34-I37 HydrophobicContact CB-CD1 4.26Å; F34-I37 HydrophobicContact CB-CG1 4.46Å; I37-V43 HydrophobicContact CD1-CG1 4.4Å; I37-V43 HydrophobicContact CG1-CG1 4.26Å; I37-V43 HydrophobicContact CG2-CG2 4.3Å; I37-I123 HydrophobicContact CD1-CG2 3.48Å; I37-I123 VanDerWaalsContact CD1-CG2 3.48Å; I37-I123 WeakPolarHBondContact CD1-O 3.16Å; I37-V126 HydrophobicContact CD1-CG2 3.7Å; I37-V126 HydrophobicContact CG2-CG2 4.49Å; I37-T128 HydrophobicContact CB-CG2 4Å; I37-T128 HydrophobicContact CG2-CG2 4.49Å; I37-T128 WeakPolarHBondContact O-CG2 3.1Å; I37-D132 PolarHBondContact N-O 3.41Å; I37-P134 HydrophobicContact CB-CG 4.15Å; I37-P134 HydrophobicContact CD1-CB 4.4Å; I37-P134 HydrophobicContact CD1-CG 3.41Å; I37-P134 VanDerWaalsContact CD1-CG 3.41Å; I37-P134 HydrophobicContact CG1-CG 3.64Å; I37-I138 HydrophobicContact CD1-CD1 4.02Å
38I96.6Very high97Very high32 Ų3235.5 Ų35.516%0.16419%0.193CC..EExtended strand (participates in β ladder)trans-121112.3175.5-58171.5000107D40 F41 I42 D132I38-D40 PolarHBondContact O-N 2.86Å; I38-F41 HydrophobicContact CB-CB 3.96Å; I38-F41 HydrophobicContact CB-CD1 3.99Å; I38-F41 HydrophobicContact CB-CG 4.47Å; I38-F41 HydrophobicContact CD1-CD1 3.67Å; I38-F41 HydrophobicContact CD1-CE1 4.11Å; I38-F41 HydrophobicContact CG1-CD1 4.42Å; I38-F41 HydrophobicContact CG2-CB 3.72Å; I38-F41 HydrophobicContact CG2-CD1 3.96Å; I38-F41 HydrophobicContact CG2-CG 4.35Å; I38-F41 PolarHBondContact O-N 2.7Å; I38-I42 HydrophobicContact CD1-CG1 4.35Å; I38-I42 PolarHBondContact N-O 2.81Å; I38-I42 PolarHBondContact O-N 3.4Å; I38-I42 VanDerWaalsContact O-N 3.13Å; I38-D132 WeakPolarHBondContact CD1-OD2 3.38Å; I38-D132 HydrophobicContact CG1-CB 3.89Å
39P94.5Very high96.9Very high70 Ų7036.3 Ų36.346%0.45521%0.205SC..THydrogen-bonded Turntrans-51139.5178.2-27.935.5000111.9F41P39-F41 PolarHBondContact O-N 2.8Å
40D93.4Very high96.7Very high134 Ų13437.4 Ų37.472%0.71722%0.217SC*.THydrogen-bonded Turntrans5519.2-176.6-60.1-38.7000115.2I38 A98I38-D40 PolarHBondContact O-N 2.86Å; D40-A98 WeakPolarHBondContact O-CB 3.09Å
41F96.9Very high96.5Very high46 Ų4637.3 Ų37.320%0.20222%0.219CC..THydrogen-bonded Turntrans-131.6-78.9176.2-177.4-142.2000112.5I38 P39 L97 C100 W102 L103I38-F41 HydrophobicContact CB-CB 3.96Å; I38-F41 HydrophobicContact CB-CD1 3.99Å; I38-F41 HydrophobicContact CB-CG 4.47Å; I38-F41 HydrophobicContact CD1-CD1 3.67Å; I38-F41 HydrophobicContact CD1-CE1 4.11Å; I38-F41 HydrophobicContact CG1-CD1 4.42Å; I38-F41 HydrophobicContact CG2-CB 3.72Å; I38-F41 HydrophobicContact CG2-CD1 3.96Å; I38-F41 HydrophobicContact CG2-CG 4.35Å; I38-F41 PolarHBondContact O-N 2.7Å; P39-F41 PolarHBondContact O-N 2.8Å; F41-L97 PolarHBondContact O-N 3.02Å; F41-C100 HydrophobicContact CD2-CB 4.43Å; F41-C100 WeakPolarHBondContact CD2-SG 3.4Å; F41-C100 HydrophobicContact CE2-CB 4.07Å; F41-W102 AromaticContact CD2-CZ2 3.63Å; F41-W102 HydrophobicContact CD2-CZ2 3.63Å; F41-W102 AromaticContact CE2-CE2 3.64Å; F41-W102 AromaticContact CE2-CZ2 3.44Å; F41-W102 HydrophobicContact CE2-CZ2 3.44Å; F41-W102 VanDerWaalsContact CE2-CZ2 3.44Å; F41-W102 AromaticContact CE2-NE1 3.32Å; F41-W102 VanDerWaalsContact CE2-NE1 3.32Å; F41-W102 HydrophobicContact CZ-CZ2 4.32Å; F41-W102 AromaticContact CZ-NE1 3.55Å; F41-L103 HydrophobicContact CE2-CD1 3.86Å; F41-L103 HydrophobicContact CE2-CG 4.39Å; F41-L103 HydrophobicContact CZ-CD1 4.11Å; F41-L103 HydrophobicContact CZ-CD2 4.36Å
42I97.4Very high96.4Very high8 Ų836.1 Ų36.14%0.04121%0.207CC..EExtended strand (participates in β ladder)trans-143.9155.2-174.462.7171000113.6I38 Q44 F94 F95I38-I42 HydrophobicContact CD1-CG1 4.35Å; I38-I42 PolarHBondContact N-O 2.81Å; I38-I42 PolarHBondContact O-N 3.4Å; I38-I42 VanDerWaalsContact O-N 3.13Å; I42-Q44 HydrophobicContact CD1-CB 4.41Å; I42-F94 HydrophobicContact CB-CB 4.34Å; I42-F94 HydrophobicContact CB-CD2 4.2Å; I42-F94 HydrophobicContact CG2-CD2 3.6Å; I42-F94 HydrophobicContact CG2-CE2 4.05Å; I42-F94 HydrophobicContact CG2-CG 4.31Å; I42-F95 CarbonylContact C-O 3.58Å; I42-F95 VanDerWaalsContact CA-O 3.27Å; I42-F95 WeakPolarHBondContact CA-O 3.39Å
43V98.1Very high96.2Very high0 Ų046.1 Ų46.10%024%0.244CC..EExtended strand (participates in β ladder)trans-119.5110.3163.9174.90000107.7F34 I37 F94 F95 L97 L120 I123F34-V43 HydrophobicContact CB-CG1 4.11Å; F34-V43 HydrophobicContact CD1-CG1 3.45Å; F34-V43 VanDerWaalsContact CD1-CG1 3.45Å; F34-V43 HydrophobicContact CD2-CG1 4.5Å; F34-V43 HydrophobicContact CE1-CG1 3.92Å; F34-V43 HydrophobicContact CG-CG1 3.77Å; I37-V43 HydrophobicContact CD1-CG1 4.4Å; I37-V43 HydrophobicContact CG1-CG1 4.26Å; I37-V43 HydrophobicContact CG2-CG2 4.3Å; V43-F94 CarbonylContact O-C 3.58Å; V43-F94 WeakPolarHBondContact O-CA 3.32Å; V43-F95 PolarHBondContact N-O 2.94Å; V43-F95 PolarHBondContact O-N 3Å; V43-L97 HydrophobicContact CG2-CD1 3.86Å; V43-L97 HydrophobicContact CG2-CD2 3.98Å; V43-L97 HydrophobicContact CG2-CG 4.03Å; V43-L120 HydrophobicContact CB-CD1 3.93Å; V43-L120 HydrophobicContact CG1-CD1 4.37Å; V43-L120 HydrophobicContact CG2-CD1 3.8Å; V43-I123 HydrophobicContact CB-CG2 4.43Å; V43-I123 HydrophobicContact CG1-CG2 3.52Å; V43-I123 HydrophobicContact CG2-CG2 3.99Å
44Q98.4Very high96.1Very high23 Ų2344.9 Ų44.911%0.10724%0.242CC..EExtended strand (participates in β ladder)trans-107.8137.8-175.5177.2-178.8-8.900111.6F34 H35 R36 I42 A82 F93 F94F34-Q44 CarbonylContact C-O 3.51Å; F34-Q44 WeakPolarHBondContact CA-O 3.28Å; H35-Q44 PolarHBondContact N-O 2.83Å; H35-Q44 VanDerWaalsContact N-O 3.15Å; R36-Q44 HydrophobicContact CB-CB 4.14Å; R36-Q44 PolarHBondContact N-O 3.28Å; R36-Q44 PolarHBondContact O-N 3.07Å; I42-Q44 HydrophobicContact CD1-CB 4.41Å; Q44-A82 HydrophobicContact CG-CB 4.46Å; Q44-F93 WeakPolarHBondContact CA-O 3.28Å; Q44-F94 HydrophobicContact CB-CB 3.97Å; Q44-F94 HydrophobicContact CG-CB 4.43Å
45G98.2Very high96Very high0 Ų045.2 Ų45.20%025%0.249CC..EExtended strand (participates in β ladder)trans-154.3-166.7-177.800000112.7L33 Q92 F93L33-G45 WeakPolarHBondContact O-CA 3.48Å; G45-Q92 VanDerWaalsContact O-CA 3.31Å; G45-Q92 WeakPolarHBondContact O-CA 3.46Å; G45-F93 PolarHBondContact N-O 3.05Å; G45-F93 PolarHBondContact O-N 3.21Å
46G97.4Very high96Very high0 Ų047 Ų470%026%0.264CS..  trans86.913.2175.800000115.6S91G46-S91 CarbonylContact O-C 3.5Å; G46-S91 WeakPolarHBondContact O-CB 3.28Å; G46-S91 PolarHBondContact O-OG 3.34Å
47D97.4Very high96Very high0 Ų043.1 Ų43.10%025%0.251CS..BIsolated β-bridgetrans-97.3113168.4-179.70.6000110.1T49 G50 T51 G52 R53 G54 Q92D47-T49 PolarHBondContact O-N 3.19Å; D47-T49 WeakPolarHBondContact OD1-CB 3.22Å; D47-T49 PolarHBondContact OD1-N 2.84Å; D47-T49 PolarHBondContact OD1-OG1 3.08Å; D47-T49 PolarHBondContact OD2-OG1 3.09Å; D47-G50 PolarHBondContact O-N 2.7Å; D47-T51 PolarHBondContact OD2-N 3.44Å; D47-T51 VanDerWaalsContact OD2-N 3.07Å; D47-T51 PolarHBondContact OD2-OG1 3.45Å; D47-G52 WeakPolarHBondContact OD2-CA 3.23Å; D47-G52 PolarHBondContact OD2-N 2.73Å; D47-R53 PolarHBondContact OD2-N 3.02Å; D47-G54 VanDerWaalsContact OD1-CA 3.23Å; D47-G54 WeakPolarHBondContact OD1-CA 3.24Å; D47-G54 PolarHBondContact OD2-N 2.85Å; D47-Q92 HydrophobicContact CB-CG 4Å
48P95.6Very high96Very high63 Ų6345.2 Ų45.241%0.40926%0.262SS..THydrogen-bonded Turntrans-63.9-23.1176.7-20.331.7000115Y28 T32 G50Y28-P48 HydrophobicContact CD1-CG 4.08Å; Y28-P48 HydrophobicContact CE1-CG 3.3Å; Y28-P48 HydrophobicContact CE2-CG 3.87Å; Y28-P48 WeakPolarHBondContact OH-CD 3.4Å; Y28-P48 VanDerWaalsContact OH-CG 3.24Å; Y28-P48 WeakPolarHBondContact OH-CG 3.34Å; T32-P48 HydrophobicContact CG2-CB 4.29Å; T32-P48 HydrophobicContact CG2-CG 4.35Å; P48-G50 VanDerWaalsContact C-N 3.28Å
49T95Very high96Very high87 Ų8748 Ų4853%0.53427%0.271SS..THydrogen-bonded Turntrans-79.1-17.7175.8730000111.8D47 T51D47-T49 PolarHBondContact O-N 3.19Å; D47-T49 WeakPolarHBondContact OD1-CB 3.22Å; D47-T49 PolarHBondContact OD1-N 2.84Å; D47-T49 PolarHBondContact OD1-OG1 3.08Å; D47-T49 PolarHBondContact OD2-OG1 3.09Å; T49-T51 PolarHBondContact O-N 3.02Å; T49-T51 PolarHBondContact OG1-N 3.49Å; T49-T51 PolarHBondContact OG1-OG1 3.25Å
50G93.7Very high96Very high24 Ų2446.6 Ų46.625%0.24727%0.27CS..SBendtrans68.610.5-175.600000114.5D47 P48D47-G50 PolarHBondContact O-N 2.7Å; P48-G50 VanDerWaalsContact C-N 3.28Å
51T94Very high95.9Very high70 Ų7045.2 Ų45.243%0.42927%0.266SS..SBendtrans-95-11.9-173.765.70000114D47 T49 R53D47-T51 PolarHBondContact OD2-N 3.44Å; D47-T51 VanDerWaalsContact OD2-N 3.07Å; D47-T51 PolarHBondContact OD2-OG1 3.45Å; T49-T51 PolarHBondContact O-N 3.02Å; T49-T51 PolarHBondContact OG1-N 3.49Å; T49-T51 PolarHBondContact OG1-OG1 3.25Å; T51-R53 PolarHBondContact O-N 2.9Å; T51-R53 PolarHBondContact OG1-N 3.15Å
52G93.6Very high95.8Very high26 Ų2646.5 Ų46.527%0.26828%0.278SS..SBendtrans75.5-0.7-169.300000114.2H35 D47 Q92H35-G52 WeakPolarHBondContact CD2-CA 3.46Å; H35-G52 WeakPolarHBondContact NE2-CA 3.39Å; D47-G52 WeakPolarHBondContact OD2-CA 3.23Å; D47-G52 PolarHBondContact OD2-N 2.73Å; G52-Q92 VanDerWaalsContact C-NE2 3.27Å; G52-Q92 PolarHBondContact O-NE2 3.5Å
53R93.8Very high95.9Very high216 Ų21646.5 Ų46.582%0.81528%0.277SS*.SBendtrans-112.3-8.9-178.8-64.7-173.3-71.2-92.40.9113.5D47 T51D47-R53 PolarHBondContact OD2-N 3.02Å; T51-R53 PolarHBondContact O-N 2.9Å; T51-R53 PolarHBondContact OG1-N 3.15Å
54G94.4Very high95.9Very high20 Ų2050.4 Ų50.421%0.20630%0.296CS..  trans-94.8-172.1179.500000113D47 Q92D47-G54 VanDerWaalsContact OD1-CA 3.23Å; D47-G54 WeakPolarHBondContact OD1-CA 3.24Å; D47-G54 PolarHBondContact OD2-N 2.85Å; G54-Q92 PolarHBondContact O-NE2 2.82Å
55G95.4Very high95.9Very high21 Ų2150.8 Ų50.822%0.21630%0.298CS..  trans107.1145178.500000113.2Y28 S91Y28-G55 WeakPolarHBondContact OH-CA 3.48Å; G55-S91 WeakPolarHBondContact CA-OG 3.41Å
56S96.4Very high95.9Very high54 Ų5452.2 Ų52.238%0.37831%0.305SS..  trans-145.1149.2177.4-60.80000109.7Y28 S91Y28-S56 PolarHBondContact OH-N 3.21Å; Y28-S56 VanDerWaalsContact OH-N 3.09Å; S56-S91 PolarHBondContact N-OG 3.36Å; S56-S91 WeakPolarHBondContact O-CB 3.43Å
57S97.6Very high95.9Very high12 Ų1256 Ų568%0.08433%0.325CS..BIsolated β-bridgetrans-81.8171.2177.878.60000111.7N19 Y59 G60 T61N19-S57 VanDerWaalsContact OD1-CA 3.25Å; N19-S57 WeakPolarHBondContact OD1-CA 3.45Å; N19-S57 WeakPolarHBondContact OD1-CB 3.39Å; S57-Y59 PolarHBondContact O-N 3.44Å; S57-Y59 PolarHBondContact OG-N 3.49Å; S57-G60 CarbonylContact C-O 3.53Å; S57-G60 WeakPolarHBondContact CA-O 3.42Å; S57-G60 PolarHBondContact N-O 2.97Å; S57-G60 PolarHBondContact OG-N 2.89Å; S57-G60 PolarHBondContact OG-O 2.93Å; S57-T61 PolarHBondContact N-O 2.94Å
58I97.5Very high95.8Very high43 Ų4357 Ų5722%0.22133%0.333CS..THydrogen-bonded Turntrans-69.9-11.6169.467.5170.5000113.2R18 N19 E22 L23R18-I58 HydrophobicContact CG-CD1 3.87Å; N19-I58 HydrophobicContact CB-CG1 4.31Å; N19-I58 PolarHBondContact OD1-N 2.76Å; E22-I58 HydrophobicContact CB-CD1 4.04Å; E22-I58 HydrophobicContact CB-CG2 3.96Å; E22-I58 HydrophobicContact CG-CB 4.5Å; E22-I58 HydrophobicContact CG-CD1 4.19Å; E22-I58 HydrophobicContact CG-CG2 3.76Å; L23-I58 HydrophobicContact CD2-CG2 3.83Å; L23-I58 HydrophobicContact CG-CG2 3.86Å
59Y97.2Very high95.6Very high90 Ų9062.7 Ų62.735%0.35335%0.354SS..THydrogen-bonded Turntrans-992.9-176.3-52.4-67.7000113K15 R18 N19 S57 F63K15-Y59 HydrophobicContact CB-CE2 4.19Å; K15-Y59 PolarHBondContact O-OH 2.87Å; R18-Y59 WeakPolarHBondContact CB-OH 3.31Å; R18-Y59 WeakPolarHBondContact CD-OH 3.41Å; N19-Y59 HydrophobicContact CB-CE2 4.04Å; S57-Y59 PolarHBondContact O-N 3.44Å; S57-Y59 PolarHBondContact OG-N 3.49Å; Y59-F63 HydrophobicContact CD2-CB 3.94Å; Y59-F63 HydrophobicContact CD2-CD1 4.15Å; Y59-F63 HydrophobicContact CD2-CG 4.03Å; Y59-F63 HydrophobicContact CE2-CG 4.41Å
60G94.8Very high95.6Very high42 Ų4264 Ų6443%0.43336%0.358SS..BIsolated β-bridgetrans118.7-155-16700000110.6S57S57-G60 CarbonylContact C-O 3.53Å; S57-G60 WeakPolarHBondContact CA-O 3.42Å; S57-G60 PolarHBondContact N-O 2.97Å; S57-G60 PolarHBondContact OG-N 2.89Å; S57-G60 PolarHBondContact OG-O 2.93Å
61T90.1Very high95.8Very high105 Ų10564.5 Ų64.564%0.64435%0.354SS*.SBendtrans-63.3-52.1-176.6-47.40000111.9S57S57-T61 PolarHBondContact N-O 2.94Å
62V96.8Very high95.9Very high73 Ų7368.4 Ų68.444%0.44236%0.361SS..  trans-136.5161.9-175.3-62.30000113N89V62-N89 CarbonylContact C-O 3.57Å; V62-N89 WeakPolarHBondContact CA-O 3.45Å
63F98.2Very high96.1Very high7 Ų767.1 Ų67.13%0.03135%0.348CS..BIsolated β-bridgetrans-137.8165.6170.869.4-82.5000112.3K15 A16 N19 Y59 M81 N87 N89 G90K15-F63 HydrophobicContact CB-CD2 4.26Å; K15-F63 HydrophobicContact CB-CE2 4.42Å; A16-F63 HydrophobicContact CB-CE2 4.03Å; A16-F63 HydrophobicContact CB-CZ 4.13Å; N19-F63 HydrophobicContact CB-CE1 4.19Å; N19-F63 HydrophobicContact CB-CZ 4.3Å; N19-F63 WeakPolarHBondContact ND2-CE1 3.43Å; Y59-F63 HydrophobicContact CD2-CB 3.94Å; Y59-F63 HydrophobicContact CD2-CD1 4.15Å; Y59-F63 HydrophobicContact CD2-CG 4.03Å; Y59-F63 HydrophobicContact CE2-CG 4.41Å; F63-M81 HydrophobicContact CE1-CE 3.92Å; F63-M81 HydrophobicContact CZ-CE 3.82Å; F63-M81 HydrophobicContact CZ-CG 4.23Å; F63-M81 HydrophobicContact CZ-SD 4.24Å; F63-N87 CarbonylContact O-C 3.46Å; F63-N87 VanDerWaalsContact O-C 3.31Å; F63-N89 HydrophobicContact CD1-CB 3.72Å; F63-N89 WeakPolarHBondContact CD1-O 3.25Å; F63-N89 HydrophobicContact CD2-CB 4.05Å; F63-N89 HydrophobicContact CE1-CB 3.38Å; F63-N89 WeakPolarHBondContact CE1-O 3.35Å; F63-N89 HydrophobicContact CE2-CB 3.74Å; F63-N89 HydrophobicContact CG-CB 4.04Å; F63-N89 HydrophobicContact CZ-CB 3.39Å; F63-N89 PolarHBondContact N-O 2.91Å; F63-N89 WeakPolarHBondContact O-CB 3.45Å; F63-N89 PolarHBondContact O-N 2.91Å; F63-N89 VanDerWaalsContact O-N 3.12Å; F63-N89 PolarHBondContact O-ND2 2.9Å; F63-G90 WeakPolarHBondContact CE1-O 3.33Å
64E98Very high96.3Very high83 Ų8361.8 Ų61.839%0.38834%0.34SS..  trans-64.9158.9-176.966.9-88.7-150.800114.3K15 N87 N89K15-E64 HydrophobicContact CD-CG 4.46Å; K15-E64 WeakPolarHBondContact CD-OE1 3.49Å; K15-E64 WeakPolarHBondContact CE-OE1 3.48Å; K15-E64 IonicContact NZ-OE1 2.81Å; K15-E64 PolarHBondContact NZ-OE1 3.32Å; K15-E64 IonicContact NZ-OE2 2.64Å; K15-E64 PolarHBondContact NZ-OE2 3.44Å; E64-N87 WeakPolarHBondContact CA-OD1 3.23Å; E64-N87 HydrophobicContact CB-CB 4.4Å; E64-N87 WeakPolarHBondContact CB-OD1 3.38Å; E64-N89 VanDerWaalsContact C-ND2 3.35Å; E64-N89 PolarHBondContact O-ND2 2.87Å
65D98.3Very high96.3Very high31 Ų3161.7 Ų61.717%0.16634%0.338CS..  trans-76.8143171.6-67.3-49.8000111.5I67 N83 P86 N87 N89 T108D65-I67 HydrophobicContact CB-CD1 4.11Å; D65-I67 HydrophobicContact CB-CG1 4.12Å; D65-N83 PolarHBondContact OD1-ND2 2.92Å; D65-P86 WeakPolarHBondContact OD2-CA 3.29Å; D65-N87 PolarHBondContact N-OD1 3.41Å; D65-N87 PolarHBondContact OD2-N 3.17Å; D65-N89 WeakPolarHBondContact CA-ND2 3.45Å; D65-N89 PolarHBondContact N-ND2 3.05Å; D65-N89 PolarHBondContact OD1-ND2 3.13Å; D65-N89 PolarHBondContact OD1-OD1 3.02Å; D65-T108 WeakPolarHBondContact CA-OG1 3.41Å
66E98.1Very high96.4Very high30 Ų3063.1 Ų63.114%0.1435%0.348CS..  trans-115.586.7172-63.3175.6122.900108.3A13 P14 K15 A16 T108A13-E66 WeakPolarHBondContact CA-OE2 3.24Å; A13-E66 HydrophobicContact CB-CB 3.97Å; A13-E66 WeakPolarHBondContact CB-OE2 3.41Å; P14-E66 WeakPolarHBondContact CD-OE1 3.15Å; P14-E66 VanDerWaalsContact CG-OE1 3.29Å; P14-E66 WeakPolarHBondContact CG-OE1 3.2Å; K15-E66 WeakPolarHBondContact CB-OE1 3.32Å; K15-E66 WeakPolarHBondContact CB-OE2 3.25Å; K15-E66 WeakPolarHBondContact CG-OE1 3.24Å; K15-E66 PolarHBondContact N-OE1 2.8Å; K15-E66 PolarHBondContact N-OE2 2.85Å; A16-E66 PolarHBondContact N-OE2 3.5Å; E66-T108 HydrophobicContact CB-CG2 3.81Å; E66-T108 PolarHBondContact N-OG1 2.92Å; E66-T108 WeakPolarHBondContact O-CG2 3.14Å
67I97.1Very high96.4Very high80 Ų8060.8 Ų60.841%0.4133%0.332SS..  trans-92.2119.7-177.3-55.2-54.7000109.9D65D65-I67 HydrophobicContact CB-CD1 4.11Å; D65-I67 HydrophobicContact CB-CG1 4.12Å
68A95.3Very high96.5Very high21 Ų2161 Ų6117%0.17433%0.333CS..  trans-108.8130.5174.500000111.1H12 D70 L71H12-A68 HydrophobicContact CB-CB 4.22Å; A68-D70 VanDerWaalsContact C-N 3.25Å; A68-D70 WeakPolarHBondContact CB-OD1 3.39Å; A68-D70 PolarHBondContact O-N 2.9Å; A68-L71 HydrophobicContact CB-CB 4.29Å; A68-L71 HydrophobicContact CB-CD1 4.1Å; A68-L71 HydrophobicContact CB-CG 4.04Å; A68-L71 PolarHBondContact O-N 2.76Å
69E93Very high96.5Very high181 Ų18159 Ų5985%0.84632%0.322SS*.THydrogen-bonded Turntrans-66.8-25.2-174.6-63.1-173.3169.500113.9
70D95.4Very high96.6Very high116 Ų11654.7 Ų54.762%0.6231%0.306SS*.THydrogen-bonded Turntrans-87.7-8.1179.566.6-31.5000113.3H12 A68H12-D70 IonicContact CD2-OD1 3.17Å; H12-D70 PolarHBondContact CD2-OD1 3.44Å; H12-D70 VanDerWaalsContact CD2-OD1 3.24Å; H12-D70 IonicContact CD2-OD2 2.62Å; H12-D70 IonicContact CE1-OD2 3.21Å; H12-D70 IonicContact NE2-OD1 3.28Å; H12-D70 PolarHBondContact NE2-OD1 2.85Å; H12-D70 IonicContact NE2-OD2 3.66Å; H12-D70 PolarHBondContact NE2-OD2 3.25Å; A68-D70 VanDerWaalsContact C-N 3.25Å; A68-D70 WeakPolarHBondContact CB-OD1 3.39Å; A68-D70 PolarHBondContact O-N 2.9Å
71L96.8Very high96.8Very high33 Ų3352.7 Ų52.717%0.17329%0.285CS..  trans-101.6126.6174.8-62.5-175.1000110.9Y9 H12 A68 I109Y9-L71 HydrophobicContact CD2-CD1 3.75Å; Y9-L71 HydrophobicContact CD2-CD2 4.08Å; Y9-L71 HydrophobicContact CE2-CD1 4.35Å; Y9-L71 HydrophobicContact CE2-CD2 3.99Å; H12-L71 HydrophobicContact CB-CD1 3.58Å; A68-L71 HydrophobicContact CB-CB 4.29Å; A68-L71 HydrophobicContact CB-CD1 4.1Å; A68-L71 HydrophobicContact CB-CG 4.04Å; A68-L71 PolarHBondContact O-N 2.76Å; L71-I109 HydrophobicContact CB-CB 4.14Å; L71-I109 HydrophobicContact CB-CD1 3.87Å; L71-I109 HydrophobicContact CB-CG2 4.3Å; L71-I109 HydrophobicContact CD1-CB 4.12Å; L71-I109 HydrophobicContact CD1-CG2 4.04Å
72R97.1Very high97.1Very high152 Ų15248.2 Ų48.257%0.57426%0.259SS*.  trans-139.4152.4179.9-64.9-176.7-171.6178.5-0.7110.6T74 I78 D104R72-T74 HydrophobicContact CB-CG2 3.78Å; R72-T74 PolarHBondContact O-N 3.17Å; R72-I78 VanDerWaalsContact O-CD1 3.3Å; R72-I78 WeakPolarHBondContact O-CD1 3.33Å; R72-D104 WeakPolarHBondContact CA-OD1 3.28Å; R72-D104 WeakPolarHBondContact CB-OD2 3.39Å
73H97.6Very high97.1Very high0 Ų046.6 Ų46.60%025%0.247CC..  trans-76.165.4175.3-60.288.8000110.6G75 S80 F94 T96 P99 C100 L103 D104H73-G75 VanDerWaalsContact C-N 3.35Å; H73-G75 PolarHBondContact O-N 3.24Å; H73-S80 PolarHBondContact NE2-OG 2.9Å; H73-F94 AromaticContact NE2-CZ 3.88Å; H73-T96 HydrophobicContact CB-CG2 4.38Å; H73-P99 CarbonylContact O-C 3.31Å; H73-P99 WeakPolarHBondContact O-CA 3.47Å; H73-C100 HydrophobicContact CB-CB 3.97Å; H73-C100 WeakPolarHBondContact CB-O 3.3Å; H73-C100 PolarHBondContact O-N 3Å; H73-L103 PolarHBondContact CE1-O 3.28Å; H73-D104 WeakPolarHBondContact CB-OD1 3.02Å; H73-D104 IonicContact CE1-OD1 3.14Å; H73-D104 IonicContact CG-OD1 2.8Å; H73-D104 PolarHBondContact N-OD1 2.71Å; H73-D104 IonicContact ND1-OD1 2.71Å; H73-D104 PolarHBondContact ND1-OD1 2.8Å
74T96.5Very high96.9Very high104 Ų10451 Ų5164%0.63829%0.285SS*.  trans-78.5-11.7-171.655.20000114.9R72 I78 P99R72-T74 HydrophobicContact CB-CG2 3.78Å; R72-T74 PolarHBondContact O-N 3.17Å; T74-I78 VanDerWaalsContact N-CD1 3.28Å; T74-P99 WeakPolarHBondContact O-CG 3.45Å
75G95.2Very high96.7Very high17 Ų1748.3 Ų48.318%0.17528%0.279CS..SBendtrans-179.6-170.7-177.300000113.3H73 T96H73-G75 VanDerWaalsContact C-N 3.35Å; H73-G75 PolarHBondContact O-N 3.24Å; G75-T96 WeakPolarHBondContact O-CB 3.23Å; G75-T96 PolarHBondContact O-OG1 2.83Å
76A97.2Very high96.5Very high52 Ų5252 Ų5243%0.4331%0.305SS..THydrogen-bonded Turntrans-69.9149.2-179.600000112.7T96 L97 I117A76-T96 CarbonylContact C-O 3.57Å; A76-T96 WeakPolarHBondContact CA-O 3.24Å; A76-L97 VanDerWaalsContact CB-O 3.28Å; A76-L97 WeakPolarHBondContact CB-O 3.45Å; A76-I117 HydrophobicContact CB-CD1 4.35Å
77G97.7Very high96.4Very high4 Ų454.6 Ų54.64%0.04132%0.32CS..THydrogen-bonded Turntrans85.78.4174.400000114.9T96 R112 L113G77-T96 PolarHBondContact N-O 2.92Å; G77-T96 PolarHBondContact N-OG1 3.41Å; G77-R112 CarbonylContact O-C 3.56Å; G77-R112 WeakPolarHBondContact O-CA 3.02Å; G77-L113 WeakPolarHBondContact O-CB 3.45Å; G77-L113 PolarHBondContact O-N 3.38Å
78I98.3Very high96.4Very high18 Ų1853 Ų539%0.09231%0.314CS..EExtended strand (participates in β ladder)trans-77.1135173.2-63.4172.5000108.6R72 T74 F95 T96 I109R72-I78 VanDerWaalsContact O-CD1 3.3Å; R72-I78 WeakPolarHBondContact O-CD1 3.33Å; T74-I78 VanDerWaalsContact N-CD1 3.28Å; I78-F95 CarbonylContact O-C 3.57Å; I78-F95 VanDerWaalsContact O-CA 3.25Å; I78-F95 WeakPolarHBondContact O-CA 3.49Å; I78-T96 HydrophobicContact CB-CG2 4.2Å; I78-T96 WeakPolarHBondContact CB-OG1 3.39Å; I78-T96 PolarHBondContact N-OG1 2.92Å; I78-T96 PolarHBondContact O-N 3.32Å; I78-I109 HydrophobicContact CG2-CD1 4.45Å; I78-I109 HydrophobicContact CG2-CG1 4.16Å; I78-I109 HydrophobicContact CG2-CG2 3.66Å
79L98.5Very high96.6Very high0 Ų052 Ų520%031%0.306CS..EExtended strand (participates in β ladder)trans-104.9121.8-179.1176.662.7000110V6 L8 F20 F93 F95 F110 G111V6-L79 HydrophobicContact CB-CD2 4.16Å; V6-L79 HydrophobicContact CG1-CD2 4.17Å; V6-L79 HydrophobicContact CG2-CD2 4.22Å; L8-L79 HydrophobicContact CD2-CD2 4.13Å; F20-L79 HydrophobicContact CE1-CD2 4.41Å; F20-L79 HydrophobicContact CZ-CD2 4.28Å; L79-F93 HydrophobicContact CD1-CB 4.06Å; L79-F93 HydrophobicContact CD1-CD2 3.52Å; L79-F93 HydrophobicContact CD1-CE2 4.32Å; L79-F93 HydrophobicContact CD1-CG 4.07Å; L79-F95 HydrophobicContact CB-CD1 4.13Å; L79-F95 HydrophobicContact CB-CE1 3.9Å; L79-F95 HydrophobicContact CD1-CD1 4.11Å; L79-F95 HydrophobicContact CD1-CE1 3.76Å; L79-F95 HydrophobicContact CD1-CE2 4.29Å; L79-F95 HydrophobicContact CD1-CZ 3.85Å; L79-F95 HydrophobicContact CD2-CE1 4.41Å; L79-F95 HydrophobicContact CG-CE1 4.22Å; L79-F110 HydrophobicContact CD1-CE1 4.12Å; L79-F110 HydrophobicContact CD1-CE2 4.46Å; L79-F110 HydrophobicContact CD1-CZ 3.75Å; L79-F110 HydrophobicContact CD2-CD2 4.11Å; L79-F110 HydrophobicContact CD2-CE1 4.34Å; L79-F110 HydrophobicContact CD2-CE2 3.38Å; L79-F110 HydrophobicContact CD2-CZ 3.54Å; L79-F110 HydrophobicContact CG-CD1 4.34Å; L79-F110 HydrophobicContact CG-CD2 4.35Å; L79-F110 HydrophobicContact CG-CE1 3.72Å; L79-F110 HydrophobicContact CG-CE2 3.7Å; L79-F110 HydrophobicContact CG-CZ 3.37Å; L79-F110 PolarHBondContact O-N 3.38Å; L79-G111 PolarHBondContact N-O 3.47Å; L79-G111 PolarHBondContact O-N 3.07Å
80S98.5Very high96.8Very high0 Ų043.9 Ų43.90%027%0.27CS..EExtended strand (participates in β ladder)trans-137.7152.5-174-61.30000112.5H73 F93 F94 T108 I109 F110H73-S80 PolarHBondContact NE2-OG 2.9Å; S80-F93 CarbonylContact O-C 3.55Å; S80-F93 VanDerWaalsContact O-CA 3.25Å; S80-F93 WeakPolarHBondContact O-CA 3.27Å; S80-F93 WeakPolarHBondContact O-CB 3.39Å; S80-F94 PolarHBondContact N-O 2.8Å; S80-F94 PolarHBondContact O-N 3.34Å; S80-T108 CarbonylContact C-O 3.41Å; S80-T108 VanDerWaalsContact CA-O 3.24Å; S80-T108 WeakPolarHBondContact CA-O 3.22Å; S80-I109 WeakPolarHBondContact OG-CG1 3.29Å; S80-F110 VanDerWaalsContact C-CE1 3.42Å
81M98.4Very high96.9Very high0 Ų038.3 Ų38.30%024%0.241CC..EExtended strand (participates in β ladder)trans-73.9133.7176.3-68-57.8-6000111A16 F63 N89 G90 Q92 F94 H107 T108 F110A16-M81 HydrophobicContact CB-CG 4.04Å; A16-M81 HydrophobicContact CB-SD 4.43Å; F63-M81 HydrophobicContact CE1-CE 3.92Å; F63-M81 HydrophobicContact CZ-CE 3.82Å; F63-M81 HydrophobicContact CZ-CG 4.23Å; F63-M81 HydrophobicContact CZ-SD 4.24Å; M81-N89 HydrophobicContact CB-CB 4.38Å; M81-N89 WeakPolarHBondContact CB-OD1 3.28Å; M81-N89 HydrophobicContact CE-CB 4.09Å; M81-N89 HydrophobicContact CG-CB 4.49Å; M81-G90 WeakPolarHBondContact CE-O 3.48Å; M81-Q92 VanDerWaalsContact CE-O 3.28Å; M81-Q92 WeakPolarHBondContact CE-O 3.35Å; M81-F94 WeakPolarHBondContact O-CE1 3.04Å; M81-H107 PolarHBondContact O-ND1 3.34Å; M81-T108 HydrophobicContact CG-CG2 4.44Å; M81-T108 PolarHBondContact N-O 3.4Å; M81-F110 HydrophobicContact CG-CD1 3.75Å; M81-F110 HydrophobicContact CG-CE1 3.81Å; M81-F110 HydrophobicContact SD-CD1 3.91Å; M81-F110 HydrophobicContact SD-CE1 3.43Å; M81-F110 WeakPolarHBondContact SD-CE1 3.4Å; M81-F110 HydrophobicContact SD-CZ 3.93Å
82A97.8Very high97Very high11 Ų1137.7 Ų37.79%0.09124%0.237CC..  trans-83137.2167.300000109.3Q44 Q92 F94Q44-A82 HydrophobicContact CG-CB 4.46Å; A82-Q92 HydrophobicContact CB-CB 3.81Å; A82-Q92 PolarHBondContact N-O 2.86Å; A82-F94 HydrophobicContact CB-CD1 4.22Å
83N96.2Very high97.1Very high38 Ų3830.7 Ų30.720%0.20321%0.211CC..  trans-139.7166.2179.966.628.3000110.5D65 R106 H107D65-N83 PolarHBondContact OD1-ND2 2.92Å; N83-R106 PolarHBondContact ND2-O 3.34Å; N83-H107 PolarHBondContact OD1-CE1 2.88Å
84A93.3Very high97.1Very high100 Ų10031 Ų3183%0.82621%0.212SC*.SBendtrans-108.726.5176.600000111.6T88A84-T88 PolarHBondContact N-OG1 2.93Å
85G93.7Very high97.2Very high26 Ų2626.5 Ų26.527%0.26818%0.184SC..SBendtrans128.6173.9-169.500000111.9N87 T88G85-N87 PolarHBondContact O-N 3.21Å; G85-T88 PolarHBondContact N-OG1 3.05Å; G85-T88 PolarHBondContact O-N 3.29Å; G85-T88 PolarHBondContact O-OG1 3.43Å
86P95.4Very high97.4Very high108 Ų10825.7 Ų25.770%0.70118%0.175SC*.THydrogen-bonded Turntrans-55.7136-176.2-25.334.4000112.6D65 T88D65-P86 WeakPolarHBondContact OD2-CA 3.29Å; P86-T88 VanDerWaalsContact C-N 3.34Å; P86-T88 PolarHBondContact O-N 2.75Å
87N96Very high97.4Very high85 Ų8524.4 Ų24.446%0.45516%0.161SC..THydrogen-bonded Turntrans60.235175.6-54-52000114.9F63 E64 D65 G85F63-N87 CarbonylContact O-C 3.46Å; F63-N87 VanDerWaalsContact O-C 3.31Å; E64-N87 WeakPolarHBondContact CA-OD1 3.23Å; E64-N87 HydrophobicContact CB-CB 4.4Å; E64-N87 WeakPolarHBondContact CB-OD1 3.38Å; D65-N87 PolarHBondContact N-OD1 3.41Å; D65-N87 PolarHBondContact OD2-N 3.17Å; G85-N87 PolarHBondContact O-N 3.21Å
88T97.4Very high97.4Very high47 Ų4725.3 Ų25.329%0.28817%0.168SC..  trans-117.931178.962.60000113.2A84 G85 P86 G90A84-T88 PolarHBondContact N-OG1 2.93Å; G85-T88 PolarHBondContact N-OG1 3.05Å; G85-T88 PolarHBondContact O-N 3.29Å; G85-T88 PolarHBondContact O-OG1 3.43Å; P86-T88 VanDerWaalsContact C-N 3.34Å; P86-T88 PolarHBondContact O-N 2.75Å; T88-G90 PolarHBondContact O-N 3.02Å
89N97.9Very high97.3Very high0 Ų027.8 Ų27.80%019%0.185CC..BIsolated β-bridgetrans-70.2127.1-178.6-62.2-59.3000111V62 F63 E64 D65 M81V62-N89 CarbonylContact C-O 3.57Å; V62-N89 WeakPolarHBondContact CA-O 3.45Å; F63-N89 HydrophobicContact CD1-CB 3.72Å; F63-N89 WeakPolarHBondContact CD1-O 3.25Å; F63-N89 HydrophobicContact CD2-CB 4.05Å; F63-N89 HydrophobicContact CE1-CB 3.38Å; F63-N89 WeakPolarHBondContact CE1-O 3.35Å; F63-N89 HydrophobicContact CE2-CB 3.74Å; F63-N89 HydrophobicContact CG-CB 4.04Å; F63-N89 HydrophobicContact CZ-CB 3.39Å; F63-N89 PolarHBondContact N-O 2.91Å; F63-N89 WeakPolarHBondContact O-CB 3.45Å; F63-N89 PolarHBondContact O-N 2.91Å; F63-N89 VanDerWaalsContact O-N 3.12Å; F63-N89 PolarHBondContact O-ND2 2.9Å; E64-N89 VanDerWaalsContact C-ND2 3.35Å; E64-N89 PolarHBondContact O-ND2 2.87Å; D65-N89 WeakPolarHBondContact CA-ND2 3.45Å; D65-N89 PolarHBondContact N-ND2 3.05Å; D65-N89 PolarHBondContact OD1-ND2 3.13Å; D65-N89 PolarHBondContact OD1-OD1 3.02Å; M81-N89 HydrophobicContact CB-CB 4.38Å; M81-N89 WeakPolarHBondContact CB-OD1 3.28Å; M81-N89 HydrophobicContact CE-CB 4.09Å; M81-N89 HydrophobicContact CG-CB 4.49Å
90G97.9Very high97.1Very high10 Ų1027.8 Ų27.810%0.10319%0.185CC..  trans-112.5-122.3178.800000112.5N19 F63 M81 T88N19-G90 PolarHBondContact ND2-O 3.18Å; F63-G90 WeakPolarHBondContact CE1-O 3.33Å; M81-G90 WeakPolarHBondContact CE-O 3.48Å; T88-G90 PolarHBondContact O-N 3.02Å
91S98.2Very high96.9Very high0 Ų034.4 Ų34.40%022%0.216CC..SBendtrans-101.6-13.4170.561.20000113.9Y28 Y29 G46 G55 S56Y28-S91 VanDerWaalsContact CE1-CB 3.41Å; Y28-S91 WeakPolarHBondContact CE1-OG 3.25Å; Y28-S91 PolarHBondContact OH-OG 3.02Å; Y29-S91 VanDerWaalsContact CE1-O 3.29Å; Y29-S91 WeakPolarHBondContact CE1-O 3.43Å; Y29-S91 PolarHBondContact OH-O 3.49Å; G46-S91 CarbonylContact O-C 3.5Å; G46-S91 WeakPolarHBondContact O-CB 3.28Å; G46-S91 PolarHBondContact O-OG 3.34Å; G55-S91 WeakPolarHBondContact CA-OG 3.41Å; S56-S91 PolarHBondContact N-OG 3.36Å; S56-S91 WeakPolarHBondContact O-CB 3.43Å
92Q98.5Very high96.6Very high20 Ų2041.9 Ų41.99%0.09325%0.245CC..  trans-75.8144.3-174.4-63.5-17038.200111.7H35 G45 D47 G52 G54 M81 A82H35-Q92 PolarHBondContact CE1-OE1 3.37Å; H35-Q92 PolarHBondContact NE2-OE1 3.3Å; G45-Q92 VanDerWaalsContact O-CA 3.31Å; G45-Q92 WeakPolarHBondContact O-CA 3.46Å; D47-Q92 HydrophobicContact CB-CG 4Å; G52-Q92 VanDerWaalsContact C-NE2 3.27Å; G52-Q92 PolarHBondContact O-NE2 3.5Å; G54-Q92 PolarHBondContact O-NE2 2.82Å; M81-Q92 VanDerWaalsContact CE-O 3.28Å; M81-Q92 WeakPolarHBondContact CE-O 3.35Å; A82-Q92 HydrophobicContact CB-CB 3.81Å; A82-Q92 PolarHBondContact N-O 2.86Å
93F98.6Very high96.5Very high5 Ų542.2 Ų42.22%0.02225%0.245CC..EExtended strand (participates in β ladder)trans-144.5164.9179.963-90.3000109.7F20 Y29 F34 Q44 G45 L79 S80 F95 F110 I140F20-F93 HydrophobicContact CD2-CD1 4.13Å; F20-F93 AromaticContact CE2-CD1 3.64Å; F20-F93 HydrophobicContact CE2-CD1 3.64Å; F20-F93 HydrophobicContact CE2-CD2 4.34Å; F20-F93 AromaticContact CE2-CE1 3.69Å; F20-F93 HydrophobicContact CE2-CE1 3.69Å; F20-F93 HydrophobicContact CE2-CE2 4.39Å; F20-F93 AromaticContact CE2-CG 3.98Å; F20-F93 HydrophobicContact CE2-CG 3.98Å; F20-F93 HydrophobicContact CE2-CZ 4.07Å; Y29-F93 HydrophobicContact CD1-CE1 4.11Å; Y29-F93 HydrophobicContact CE1-CD1 4.15Å; Y29-F93 AromaticContact CE1-CE1 3.8Å; Y29-F93 HydrophobicContact CE1-CE1 3.8Å; Y29-F93 HydrophobicContact CE2-CE1 4.38Å; Y29-F93 AromaticContact CZ-CE1 3.94Å; F34-F93 HydrophobicContact CE1-CE2 4.14Å; F34-F93 HydrophobicContact CE1-CZ 4.42Å; Q44-F93 WeakPolarHBondContact CA-O 3.28Å; G45-F93 PolarHBondContact N-O 3.05Å; G45-F93 PolarHBondContact O-N 3.21Å; L79-F93 HydrophobicContact CD1-CB 4.06Å; L79-F93 HydrophobicContact CD1-CD2 3.52Å; L79-F93 HydrophobicContact CD1-CE2 4.32Å; L79-F93 HydrophobicContact CD1-CG 4.07Å; S80-F93 CarbonylContact O-C 3.55Å; S80-F93 VanDerWaalsContact O-CA 3.25Å; S80-F93 WeakPolarHBondContact O-CA 3.27Å; S80-F93 WeakPolarHBondContact O-CB 3.39Å; F93-F95 HydrophobicContact CD2-CE2 4.26Å; F93-F95 HydrophobicContact CE2-CD2 4.26Å; F93-F95 AromaticContact CE2-CE2 3.74Å; F93-F95 HydrophobicContact CE2-CE2 3.74Å; F93-F95 HydrophobicContact CE2-CZ 4.48Å; F93-F110 HydrophobicContact CB-CE1 4.24Å; F93-F110 HydrophobicContact CB-CZ 4.15Å; F93-I140 HydrophobicContact CE1-CD1 4.48Å; F93-I140 HydrophobicContact CZ-CD1 3.84Å
94F98.6Very high96.4Very high6 Ų642.3 Ų42.33%0.02625%0.245CC..EExtended strand (participates in β ladder)trans-137.2153.617164.9-90.6000111.9I42 V43 Q44 H73 S80 M81 A82 T96 L103 H107I42-F94 HydrophobicContact CB-CB 4.34Å; I42-F94 HydrophobicContact CB-CD2 4.2Å; I42-F94 HydrophobicContact CG2-CD2 3.6Å; I42-F94 HydrophobicContact CG2-CE2 4.05Å; I42-F94 HydrophobicContact CG2-CG 4.31Å; V43-F94 CarbonylContact O-C 3.58Å; V43-F94 WeakPolarHBondContact O-CA 3.32Å; Q44-F94 HydrophobicContact CB-CB 3.97Å; Q44-F94 HydrophobicContact CG-CB 4.43Å; H73-F94 AromaticContact NE2-CZ 3.88Å; S80-F94 PolarHBondContact N-O 2.8Å; S80-F94 PolarHBondContact O-N 3.34Å; M81-F94 WeakPolarHBondContact O-CE1 3.04Å; A82-F94 HydrophobicContact CB-CD1 4.22Å; F94-T96 HydrophobicContact CD2-CG2 4.45Å; F94-T96 HydrophobicContact CE2-CG2 4.09Å; F94-L103 HydrophobicContact CE2-CD1 3.76Å; F94-L103 HydrophobicContact CZ-CD1 3.77Å; F94-H107 HydrophobicContact CE1-CB 4.12Å; F94-H107 AromaticContact CE1-CG 3.85Å; F94-H107 AromaticContact CE1-ND1 3.78Å; F94-H107 HydrophobicContact CZ-CB 4.02Å; F94-H107 AromaticContact CZ-CG 3.95Å
95F98.5Very high96.5Very high9 Ų940.1 Ų40.14%0.03923%0.232CC..EExtended strand (participates in β ladder)trans-101.5137.9163.9-68.7-78.6000109.8M4 V6 I42 V43 I78 L79 F93 L113 L120M4-F95 HydrophobicContact CE-CD1 4.49Å; M4-F95 HydrophobicContact CE-CD2 3.88Å; M4-F95 HydrophobicContact CE-CE1 4.2Å; M4-F95 HydrophobicContact CE-CE2 3.54Å; M4-F95 HydrophobicContact CE-CG 4.34Å; M4-F95 HydrophobicContact CE-CZ 3.71Å; V6-F95 HydrophobicContact CG1-CE1 3.64Å; V6-F95 HydrophobicContact CG1-CZ 3.62Å; I42-F95 CarbonylContact C-O 3.58Å; I42-F95 VanDerWaalsContact CA-O 3.27Å; I42-F95 WeakPolarHBondContact CA-O 3.39Å; V43-F95 PolarHBondContact N-O 2.94Å; V43-F95 PolarHBondContact O-N 3Å; I78-F95 CarbonylContact O-C 3.57Å; I78-F95 VanDerWaalsContact O-CA 3.25Å; I78-F95 WeakPolarHBondContact O-CA 3.49Å; L79-F95 HydrophobicContact CB-CD1 4.13Å; L79-F95 HydrophobicContact CB-CE1 3.9Å; L79-F95 HydrophobicContact CD1-CD1 4.11Å; L79-F95 HydrophobicContact CD1-CE1 3.76Å; L79-F95 HydrophobicContact CD1-CE2 4.29Å; L79-F95 HydrophobicContact CD1-CZ 3.85Å; L79-F95 HydrophobicContact CD2-CE1 4.41Å; L79-F95 HydrophobicContact CG-CE1 4.22Å; F93-F95 HydrophobicContact CD2-CE2 4.26Å; F93-F95 HydrophobicContact CE2-CD2 4.26Å; F93-F95 AromaticContact CE2-CE2 3.74Å; F93-F95 HydrophobicContact CE2-CE2 3.74Å; F93-F95 HydrophobicContact CE2-CZ 4.48Å; F95-L113 HydrophobicContact CE1-CB 4.41Å; F95-L113 HydrophobicContact CE1-CD1 4.22Å; F95-L120 HydrophobicContact CB-CD1 3.61Å; F95-L120 HydrophobicContact CB-CD2 3.74Å; F95-L120 HydrophobicContact CB-CG 4.35Å; F95-L120 HydrophobicContact CD1-CD2 4.44Å; F95-L120 HydrophobicContact CD2-CD1 4.19Å; F95-L120 HydrophobicContact CG-CD1 4.05Å; F95-L120 HydrophobicContact CG-CD2 4.2Å
96T98.4Very high96.6Very high0 Ų047 Ų470%025%0.25CS..EExtended strand (participates in β ladder)trans-74.5144.2169.356.20000111.4H73 G75 A76 G77 I78 F94 C100H73-T96 HydrophobicContact CB-CG2 4.38Å; G75-T96 WeakPolarHBondContact O-CB 3.23Å; G75-T96 PolarHBondContact O-OG1 2.83Å; A76-T96 CarbonylContact C-O 3.57Å; A76-T96 WeakPolarHBondContact CA-O 3.24Å; G77-T96 PolarHBondContact N-O 2.92Å; G77-T96 PolarHBondContact N-OG1 3.41Å; I78-T96 HydrophobicContact CB-CG2 4.2Å; I78-T96 WeakPolarHBondContact CB-OG1 3.39Å; I78-T96 PolarHBondContact N-OG1 2.92Å; I78-T96 PolarHBondContact O-N 3.32Å; F94-T96 HydrophobicContact CD2-CG2 4.45Å; F94-T96 HydrophobicContact CE2-CG2 4.09Å; T96-C100 HydrophobicContact CG2-CB 4.5Å
97L97.9Very high96.7Very high26 Ų2643.3 Ų43.314%0.13622%0.224CC..SBendtrans-104.4-18170.7-66.3175.2000112.6F41 V43 A76 L120F41-L97 PolarHBondContact O-N 3.02Å; V43-L97 HydrophobicContact CG2-CD1 3.86Å; V43-L97 HydrophobicContact CG2-CD2 3.98Å; V43-L97 HydrophobicContact CG2-CG 4.03Å; A76-L97 VanDerWaalsContact CB-O 3.28Å; A76-L97 WeakPolarHBondContact CB-O 3.45Å; L97-L120 HydrophobicContact CD2-CD1 4.03Å; L97-L120 HydrophobicContact CD2-CD2 4.33Å; L97-L120 HydrophobicContact CD2-CG 3.75Å
98A96.8Very high96.8Very high23 Ų2339.3 Ų39.319%0.1920%0.202CC..SBendtrans-147.3175.6177.600000110.1D40 C100D40-A98 WeakPolarHBondContact O-CB 3.09Å; A98-C100 PolarHBondContact O-N 3.26Å; A98-C100 PolarHBondContact O-SG 3Å
99P96.8Very high96.8Very high69 Ų6937.5 Ų37.545%0.44819%0.191SC..  trans-60.6132.4170-20.332.3000111.5H73 T74H73-P99 CarbonylContact O-C 3.31Å; H73-P99 WeakPolarHBondContact O-CA 3.47Å; T74-P99 WeakPolarHBondContact O-CG 3.45Å
100C94.3Very high96.9Very high0 Ų037.5 Ų37.50%019%0.191CC..  trans-134.755.2-174-56.30000111.8F41 H73 T96 A98 W102 L103F41-C100 HydrophobicContact CD2-CB 4.43Å; F41-C100 WeakPolarHBondContact CD2-SG 3.4Å; F41-C100 HydrophobicContact CE2-CB 4.07Å; H73-C100 HydrophobicContact CB-CB 3.97Å; H73-C100 WeakPolarHBondContact CB-O 3.3Å; H73-C100 PolarHBondContact O-N 3Å; T96-C100 HydrophobicContact CG2-CB 4.5Å; A98-C100 PolarHBondContact O-N 3.26Å; A98-C100 PolarHBondContact O-SG 3Å; C100-W102 HydrophobicContact CB-CH2 4.45Å; C100-W102 HydrophobicContact CB-CZ2 4.05Å; C100-W102 PolarHBondContact O-N 3.15Å; C100-L103 HydrophobicContact CB-CD1 3.76Å; C100-L103 HydrophobicContact CB-CG 4.03Å; C100-L103 WeakPolarHBondContact O-CB 3.3Å; C100-L103 PolarHBondContact O-N 3.46Å
101Q93.3Very high96.9Very high140 Ų14037 Ų3765%0.65419%0.186SC*.G310 helixtrans-57.4-24-172.5-66.1175.354.900114.3L103 D104Q101-L103 PolarHBondContact O-N 2.82Å; Q101-D104 VanDerWaalsContact O-CB 3.23Å; Q101-D104 WeakPolarHBondContact O-CB 3.48Å; Q101-D104 VanDerWaalsContact O-CG 3.32Å; Q101-D104 PolarHBondContact O-N 2.61Å; Q101-D104 VanDerWaalsContact O-N 3.08Å
102W93.8Very high96.8Very high157 Ų15742.2 Ų42.260%0.59521%0.205SC*.G310 helixtrans-67.7-14.6175.356.486.9000114F41 C100F41-W102 AromaticContact CD2-CZ2 3.63Å; F41-W102 HydrophobicContact CD2-CZ2 3.63Å; F41-W102 AromaticContact CE2-CE2 3.64Å; F41-W102 AromaticContact CE2-CZ2 3.44Å; F41-W102 HydrophobicContact CE2-CZ2 3.44Å; F41-W102 VanDerWaalsContact CE2-CZ2 3.44Å; F41-W102 AromaticContact CE2-NE1 3.32Å; F41-W102 VanDerWaalsContact CE2-NE1 3.32Å; F41-W102 HydrophobicContact CZ-CZ2 4.32Å; F41-W102 AromaticContact CZ-NE1 3.55Å; C100-W102 HydrophobicContact CB-CH2 4.45Å; C100-W102 HydrophobicContact CB-CZ2 4.05Å; C100-W102 PolarHBondContact O-N 3.15Å
103L95.5Very high96.8Very high17 Ų1742.3 Ų42.39%0.08921%0.206CC..G310 helixtrans-87.7-11173.3-57.8-176.7000112.6F41 H73 F94 C100 Q101 R106 H107F41-L103 HydrophobicContact CE2-CD1 3.86Å; F41-L103 HydrophobicContact CE2-CG 4.39Å; F41-L103 HydrophobicContact CZ-CD1 4.11Å; F41-L103 HydrophobicContact CZ-CD2 4.36Å; H73-L103 PolarHBondContact CE1-O 3.28Å; F94-L103 HydrophobicContact CE2-CD1 3.76Å; F94-L103 HydrophobicContact CZ-CD1 3.77Å; C100-L103 HydrophobicContact CB-CD1 3.76Å; C100-L103 HydrophobicContact CB-CG 4.03Å; C100-L103 WeakPolarHBondContact O-CB 3.3Å; C100-L103 PolarHBondContact O-N 3.46Å; Q101-L103 PolarHBondContact O-N 2.82Å; L103-R106 PolarHBondContact O-N 3.35Å; L103-R106 VanDerWaalsContact O-N 3.15Å; L103-H107 PolarHBondContact O-N 3.08Å
104D94.2Very high96.6Very high40 Ų4044.9 Ų44.921%0.21422%0.224CC..THydrogen-bonded Turntrans-62.3137.4179.1-64.5-13.3000110.5R72 H73 Q101 R106R72-D104 WeakPolarHBondContact CA-OD1 3.28Å; R72-D104 WeakPolarHBondContact CB-OD2 3.39Å; H73-D104 WeakPolarHBondContact CB-OD1 3.02Å; H73-D104 IonicContact CE1-OD1 3.14Å; H73-D104 IonicContact CG-OD1 2.8Å; H73-D104 PolarHBondContact N-OD1 2.71Å; H73-D104 IonicContact ND1-OD1 2.71Å; H73-D104 PolarHBondContact ND1-OD1 2.8Å; Q101-D104 VanDerWaalsContact O-CB 3.23Å; Q101-D104 WeakPolarHBondContact O-CB 3.48Å; Q101-D104 VanDerWaalsContact O-CG 3.32Å; Q101-D104 PolarHBondContact O-N 2.61Å; Q101-D104 VanDerWaalsContact O-N 3.08Å; D104-R106 PolarHBondContact O-N 3Å
105G93.9Very high96.5Very high54 Ų5449.6 Ų49.656%0.55725%0.249SC*.THydrogen-bonded Turntrans71.20.5-176.500000115.5
106R95.9Very high96.4Very high172 Ų17250.1 Ų50.165%0.64926%0.257SS*.THydrogen-bonded Turntrans-114.1-26.3-179.6-59.7-177.5-175.9-135.1-0.6113.8N83 L103 D104N83-R106 PolarHBondContact ND2-O 3.34Å; L103-R106 PolarHBondContact O-N 3.35Å; L103-R106 VanDerWaalsContact O-N 3.15Å; D104-R106 PolarHBondContact O-N 3Å
107H97.8Very high96.4Very high30 Ų3053.5 Ų53.514%0.13928%0.275CS..SBendtrans-125.7134.7-179.1-65.4-80000109.9M81 N83 F94 L103 I109M81-H107 PolarHBondContact O-ND1 3.34Å; N83-H107 PolarHBondContact OD1-CE1 2.88Å; F94-H107 HydrophobicContact CE1-CB 4.12Å; F94-H107 AromaticContact CE1-CG 3.85Å; F94-H107 AromaticContact CE1-ND1 3.78Å; F94-H107 HydrophobicContact CZ-CB 4.02Å; F94-H107 AromaticContact CZ-CG 3.95Å; L103-H107 PolarHBondContact O-N 3.08Å; H107-I109 PolarHBondContact O-N 3.45Å; H107-I109 VanDerWaalsContact O-N 3.15Å
108T98.3Very high96.3Very high0 Ų059.9 Ų59.90%030%0.301CS..  trans-68.2109.2176.1-62.20000109.4A13 A16 D65 E66 S80 M81 F110A13-T108 HydrophobicContact CB-CG2 3.78Å; A16-T108 HydrophobicContact CB-CG2 3.74Å; D65-T108 WeakPolarHBondContact CA-OG1 3.41Å; E66-T108 HydrophobicContact CB-CG2 3.81Å; E66-T108 PolarHBondContact N-OG1 2.92Å; E66-T108 WeakPolarHBondContact O-CG2 3.14Å; S80-T108 CarbonylContact C-O 3.41Å; S80-T108 VanDerWaalsContact CA-O 3.24Å; S80-T108 WeakPolarHBondContact CA-O 3.22Å; M81-T108 HydrophobicContact CG-CG2 4.44Å; M81-T108 PolarHBondContact N-O 3.4Å; T108-F110 HydrophobicContact CG2-CB 4.4Å
109I98.6Very high96.4Very high10 Ų1059.3 Ų59.35%0.05130%0.295CS..EExtended strand (participates in β ladder)trans-78.5119.4169.6-62.4165.6000107.3Y9 L71 I78 S80 H107Y9-I109 HydrophobicContact CD2-CG2 4.21Å; Y9-I109 HydrophobicContact CE2-CG2 4.1Å; L71-I109 HydrophobicContact CB-CB 4.14Å; L71-I109 HydrophobicContact CB-CD1 3.87Å; L71-I109 HydrophobicContact CB-CG2 4.3Å; L71-I109 HydrophobicContact CD1-CB 4.12Å; L71-I109 HydrophobicContact CD1-CG2 4.04Å; I78-I109 HydrophobicContact CG2-CD1 4.45Å; I78-I109 HydrophobicContact CG2-CG1 4.16Å; I78-I109 HydrophobicContact CG2-CG2 3.66Å; S80-I109 WeakPolarHBondContact OG-CG1 3.29Å; H107-I109 PolarHBondContact O-N 3.45Å; H107-I109 VanDerWaalsContact O-N 3.15Å
110F98.4Very high96.4Very high0 Ų056.1 Ų56.10%027%0.274CS..EExtended strand (participates in β ladder)trans-127.45.8-17572.3-86.8000113.6L8 Y9 A13 A16 C17 F20 L79 S80 M81 F93 T108L8-F110 WeakPolarHBondContact CA-O 3.41Å; L8-F110 HydrophobicContact CD2-CD2 3.95Å; L8-F110 HydrophobicContact CD2-CE2 4.02Å; Y9-F110 PolarHBondContact N-O 3.1Å; A13-F110 HydrophobicContact CB-CB 3.75Å; A16-F110 HydrophobicContact CB-CB 3.65Å; A16-F110 HydrophobicContact CB-CD1 4.32Å; A16-F110 HydrophobicContact CB-CG 3.95Å; C17-F110 PolarHBondContact SG-O 3.05Å; C17-F110 VanDerWaalsContact SG-O 3.34Å; F20-F110 HydrophobicContact CB-CD2 4.32Å; F20-F110 HydrophobicContact CB-CE2 3.56Å; F20-F110 HydrophobicContact CB-CZ 4.15Å; F20-F110 AromaticContact CD1-CE2 3.99Å; F20-F110 HydrophobicContact CD1-CE2 3.99Å; F20-F110 AromaticContact CD2-CE2 3.72Å; F20-F110 HydrophobicContact CD2-CE2 3.72Å; F20-F110 AromaticContact CD2-CZ 3.66Å; F20-F110 HydrophobicContact CD2-CZ 3.66Å; F20-F110 HydrophobicContact CE2-CE2 4.39Å; F20-F110 HydrophobicContact CE2-CZ 4.21Å; F20-F110 AromaticContact CG-CE2 3.48Å; F20-F110 HydrophobicContact CG-CE2 3.48Å; F20-F110 VanDerWaalsContact CG-CE2 3.48Å; F20-F110 AromaticContact CG-CZ 3.94Å; F20-F110 HydrophobicContact CG-CZ 3.94Å; L79-F110 HydrophobicContact CD1-CE1 4.12Å; L79-F110 HydrophobicContact CD1-CE2 4.46Å; L79-F110 HydrophobicContact CD1-CZ 3.75Å; L79-F110 HydrophobicContact CD2-CD2 4.11Å; L79-F110 HydrophobicContact CD2-CE1 4.34Å; L79-F110 HydrophobicContact CD2-CE2 3.38Å; L79-F110 HydrophobicContact CD2-CZ 3.54Å; L79-F110 HydrophobicContact CG-CD1 4.34Å; L79-F110 HydrophobicContact CG-CD2 4.35Å; L79-F110 HydrophobicContact CG-CE1 3.72Å; L79-F110 HydrophobicContact CG-CE2 3.7Å; L79-F110 HydrophobicContact CG-CZ 3.37Å; L79-F110 PolarHBondContact O-N 3.38Å; S80-F110 VanDerWaalsContact C-CE1 3.42Å; M81-F110 HydrophobicContact CG-CD1 3.75Å; M81-F110 HydrophobicContact CG-CE1 3.81Å; M81-F110 HydrophobicContact SD-CD1 3.91Å; M81-F110 HydrophobicContact SD-CE1 3.43Å; M81-F110 WeakPolarHBondContact SD-CE1 3.4Å; M81-F110 HydrophobicContact SD-CZ 3.93Å; F93-F110 HydrophobicContact CB-CE1 4.24Å; F93-F110 HydrophobicContact CB-CZ 4.15Å; T108-F110 HydrophobicContact CG2-CB 4.4Å
111G98.1Very high96.5Very high0 Ų060.8 Ų60.80%030%0.296CS..EExtended strand (participates in β ladder)trans177.7-169.617300000114.5E7 L79E7-G111 CarbonylContact O-C 3.4Å; E7-G111 WeakPolarHBondContact O-CA 3.49Å; L79-G111 PolarHBondContact N-O 3.47Å; L79-G111 PolarHBondContact O-N 3.07Å
112R97.8Very high96.7Very high109 Ų10960.1 Ų60.141%0.41129%0.288SS..EExtended strand (participates in β ladder)trans-146.3160.8173.662.8170.7172.2-133.72.2111.8V6 E7 Y9 G77V6-R112 CarbonylContact C-O 3.54Å; V6-R112 WeakPolarHBondContact CA-O 3.25Å; V6-R112 WeakPolarHBondContact CB-O 3.29Å; E7-R112 HydrophobicContact CB-CG 4.37Å; E7-R112 VanDerWaalsContact CD-NH2 3.34Å; E7-R112 PolarHBondContact N-O 3.42Å; E7-R112 PolarHBondContact O-N 2.87Å; E7-R112 IonicContact OE1-NH2 2.78Å; E7-R112 PolarHBondContact OE1-NH2 3.48Å; E7-R112 IonicContact OE2-CZ 3.2Å; E7-R112 IonicContact OE2-NE 3.33Å; E7-R112 PolarHBondContact OE2-NE 2.98Å; E7-R112 IonicContact OE2-NH2 3.49Å; E7-R112 PolarHBondContact OE2-NH2 3.42Å; Y9-R112 HydrophobicContact CE1-CG 4.01Å; Y9-R112 WeakPolarHBondContact OH-CB 3.18Å; Y9-R112 VanDerWaalsContact OH-CD 3.22Å; Y9-R112 WeakPolarHBondContact OH-CD 3.47Å; Y9-R112 VanDerWaalsContact OH-CG 3.29Å; Y9-R112 WeakPolarHBondContact OH-CG 3.46Å; Y9-R112 PolarHBondContact OH-NH1 3.39Å; G77-R112 CarbonylContact O-C 3.56Å; G77-R112 WeakPolarHBondContact O-CA 3.02Å
113L97.5Very high96.8Very high22 Ų2252.8 Ų52.812%0.11526%0.26CS..EExtended strand (participates in β ladder)trans-79.2118.2171.3-167.371.9000110.4M4 M5 V6 G77 F95 L115 I117 L120M4-L113 HydrophobicContact CB-CD1 3.75Å; M4-L113 HydrophobicContact CE-CD1 3.52Å; M4-L113 HydrophobicContact CE-CD2 4.05Å; M4-L113 HydrophobicContact CE-CG 4.45Å; M4-L113 HydrophobicContact CG-CD1 4.06Å; M5-L113 WeakPolarHBondContact O-CD1 3.32Å; V6-L113 HydrophobicContact CG1-CD1 3.99Å; G77-L113 WeakPolarHBondContact O-CB 3.45Å; G77-L113 PolarHBondContact O-N 3.38Å; F95-L113 HydrophobicContact CE1-CB 4.41Å; F95-L113 HydrophobicContact CE1-CD1 4.22Å; L113-L115 VanDerWaalsContact CD1-O 3.28Å; L113-L115 WeakPolarHBondContact CD1-O 3.11Å; L113-L115 WeakPolarHBondContact CG-O 3.42Å; L113-I117 HydrophobicContact CD2-CB 4.28Å; L113-I117 HydrophobicContact CD2-CD1 4.08Å; L113-L120 HydrophobicContact CD2-CB 3.89Å; L113-L120 HydrophobicContact CD2-CD2 3.92Å
114C95.3Very high96.9Very high59 Ų5952.2 Ų52.240%0.39926%0.258SS..EExtended strand (participates in β ladder)trans-92.1-36.4175.7-600000112.6M5 E7M5-C114 PolarHBondContact O-N 3.42Å; E7-C114 WeakPolarHBondContact CB-SG 3.45Å; E7-C114 PolarHBondContact OE2-SG 2.72Å
115L96.2Very high97Very high104 Ų10457.1 Ų57.155%0.54528%0.282SS..EExtended strand (participates in β ladder)trans-135.3146.3177.9-62.4171.3000110M4 M5 L113M4-L115 WeakPolarHBondContact CA-O 3.19Å; M5-L115 HydrophobicContact CB-CB 3.86Å; M5-L115 HydrophobicContact CB-CD1 4.28Å; M5-L115 HydrophobicContact CB-CG 4.34Å; M5-L115 HydrophobicContact CE-CD1 3.92Å; M5-L115 PolarHBondContact N-O 2.75Å; M5-L115 PolarHBondContact O-N 3.27Å; M5-L115 HydrophobicContact SD-CD1 3.91Å; L113-L115 VanDerWaalsContact CD1-O 3.28Å; L113-L115 WeakPolarHBondContact CD1-O 3.11Å; L113-L115 WeakPolarHBondContact CG-O 3.42Å
116G96.8Very high97.1Very high20 Ų2055.5 Ų55.521%0.20626%0.261CS..  trans95.423.3176.600000114.7K118 V119 L120G116-K118 VanDerWaalsContact C-N 3.25Å; G116-K118 PolarHBondContact O-N 3.48Å; G116-V119 WeakPolarHBondContact O-CA 3.47Å; G116-V119 WeakPolarHBondContact O-CB 3.18Å; G116-V119 PolarHBondContact O-N 2.99Å; G116-L120 PolarHBondContact O-N 3.18Å
117I96.7Very high97.1Very high72 Ų7254.5 Ų54.537%0.36926%0.264SS..Hα-helixtrans-56.5-38.6176.4-168.561.3000112.8A76 L113 V119 L120 Q121A76-I117 HydrophobicContact CB-CD1 4.35Å; L113-I117 HydrophobicContact CD2-CB 4.28Å; L113-I117 HydrophobicContact CD2-CD1 4.08Å; I117-V119 PolarHBondContact O-N 3.12Å; I117-L120 HydrophobicContact CD1-CD2 4.17Å; I117-L120 PolarHBondContact O-N 2.62Å; I117-Q121 WeakPolarHBondContact O-CG 3.5Å; I117-Q121 PolarHBondContact O-N 2.88Å
118K97Very high97.1Very high159 Ų15954.9 Ų54.969%0.69127%0.268SS*.Hα-helixtrans-64.2-27.8173.2-64.7-175.2179.4-178.20112.9G116 R122G116-K118 VanDerWaalsContact C-N 3.25Å; G116-K118 PolarHBondContact O-N 3.48Å; K118-R122 WeakPolarHBondContact O-CB 3.42Å; K118-R122 VanDerWaalsContact O-CG 3.32Å; K118-R122 WeakPolarHBondContact O-CG 3.35Å; K118-R122 PolarHBondContact O-N 3.38Å; K118-R122 VanDerWaalsContact O-N 3.16Å; K118-R122 PolarHBondContact O-NE 2.84Å
119V97.8Very high96.9Very high12 Ų1257.8 Ų57.87%0.07328%0.284CS..Hα-helixtrans-71.4-48.9174.2-177.30000109M1 M4 G116 I117 Q121 R122 I123M1-V119 HydrophobicContact CB-CG1 3.9Å; M4-V119 HydrophobicContact CG-CB 3.98Å; M4-V119 HydrophobicContact CG-CG1 4Å; M4-V119 HydrophobicContact SD-CB 4.38Å; M4-V119 HydrophobicContact SD-CG1 4.04Å; G116-V119 WeakPolarHBondContact O-CA 3.47Å; G116-V119 WeakPolarHBondContact O-CB 3.18Å; G116-V119 PolarHBondContact O-N 2.99Å; I117-V119 PolarHBondContact O-N 3.12Å; V119-Q121 VanDerWaalsContact C-N 3.35Å; V119-Q121 PolarHBondContact O-N 3.15Å; V119-R122 PolarHBondContact O-N 3.01Å; V119-I123 HydrophobicContact CG1-CD1 3.99Å; V119-I123 VanDerWaalsContact O-CG1 3.3Å; V119-I123 WeakPolarHBondContact O-CG1 3.36Å; V119-I123 PolarHBondContact O-N 2.78Å
120L97.5Very high96.8Very high1 Ų163 Ų631%0.00532%0.32CS..Hα-helixtrans-58.4-45.1176.6178.560.9000112M4 V43 F95 L97 L113 G116 I117 R122 I123 G124M4-L120 HydrophobicContact CE-CB 3.98Å; M4-L120 HydrophobicContact CE-CD1 4.14Å; M4-L120 HydrophobicContact CE-CG 4.48Å; M4-L120 HydrophobicContact SD-CB 4.48Å; V43-L120 HydrophobicContact CB-CD1 3.93Å; V43-L120 HydrophobicContact CG1-CD1 4.37Å; V43-L120 HydrophobicContact CG2-CD1 3.8Å; F95-L120 HydrophobicContact CB-CD1 3.61Å; F95-L120 HydrophobicContact CB-CD2 3.74Å; F95-L120 HydrophobicContact CB-CG 4.35Å; F95-L120 HydrophobicContact CD1-CD2 4.44Å; F95-L120 HydrophobicContact CD2-CD1 4.19Å; F95-L120 HydrophobicContact CG-CD1 4.05Å; F95-L120 HydrophobicContact CG-CD2 4.2Å; L97-L120 HydrophobicContact CD2-CD1 4.03Å; L97-L120 HydrophobicContact CD2-CD2 4.33Å; L97-L120 HydrophobicContact CD2-CG 3.75Å; L113-L120 HydrophobicContact CD2-CB 3.89Å; L113-L120 HydrophobicContact CD2-CD2 3.92Å; G116-L120 PolarHBondContact O-N 3.18Å; I117-L120 HydrophobicContact CD1-CD2 4.17Å; I117-L120 PolarHBondContact O-N 2.62Å; L120-R122 PolarHBondContact O-N 3.01Å; L120-I123 WeakPolarHBondContact O-CB 3.45Å; L120-I123 PolarHBondContact O-N 2.91Å; L120-G124 PolarHBondContact O-N 2.88Å
121Q96.5Very high96.6Very high99 Ų9968.5 Ų68.546%0.46335%0.35SS..Hα-helixtrans-59.9-44.5175.7-73.9172.5-30.300112.2I117 V119 I123 G124 M125I117-Q121 WeakPolarHBondContact O-CG 3.5Å; I117-Q121 PolarHBondContact O-N 2.88Å; V119-Q121 VanDerWaalsContact C-N 3.35Å; V119-Q121 PolarHBondContact O-N 3.15Å; Q121-I123 VanDerWaalsContact C-N 3.31Å; Q121-I123 PolarHBondContact O-N 3.02Å; Q121-G124 PolarHBondContact O-N 2.9Å; Q121-M125 WeakPolarHBondContact O-CG 3.46Å; Q121-M125 PolarHBondContact O-N 2.97Å
122R96.6Very high96.5Very high125 Ų12570.8 Ų70.847%0.47236%0.362SS..Hα-helixtrans-62.6-38.1175.6-77.5-171.7-63.9-171.8-0.9112.7M1 K118 V119 L120 G124 M125 V126M1-R122 PolarHBondContact O-NH2 3.49Å; M1-R122 HydrophobicContact SD-CB 4.25Å; K118-R122 WeakPolarHBondContact O-CB 3.42Å; K118-R122 VanDerWaalsContact O-CG 3.32Å; K118-R122 WeakPolarHBondContact O-CG 3.35Å; K118-R122 PolarHBondContact O-N 3.38Å; K118-R122 VanDerWaalsContact O-N 3.16Å; K118-R122 PolarHBondContact O-NE 2.84Å; V119-R122 PolarHBondContact O-N 3.01Å; L120-R122 PolarHBondContact O-N 3.01Å; R122-G124 VanDerWaalsContact C-N 3.35Å; R122-M125 HydrophobicContact CG-CE 4.18Å; R122-M125 PolarHBondContact O-N 2.76Å; R122-V126 WeakPolarHBondContact O-CG1 3.41Å
123I97.1Very high96.3Very high4 Ų467.9 Ų67.92%0.02136%0.358CS..Hα-helixtrans-63.7-43.9173.8-66.5168.3000109.8M1 M4 F34 I37 V43 V119 L120 Q121 M125 V126 I138M1-I123 HydrophobicContact CB-CD1 4.41Å; M1-I123 HydrophobicContact CB-CG1 4.25Å; M1-I123 HydrophobicContact CG-CG1 4.01Å; M4-I123 HydrophobicContact SD-CD1 4.11Å; F34-I123 HydrophobicContact CD2-CD1 4.41Å; F34-I123 HydrophobicContact CD2-CG2 4.38Å; F34-I123 HydrophobicContact CE2-CD1 4.04Å; I37-I123 HydrophobicContact CD1-CG2 3.48Å; I37-I123 VanDerWaalsContact CD1-CG2 3.48Å; I37-I123 WeakPolarHBondContact CD1-O 3.16Å; V43-I123 HydrophobicContact CB-CG2 4.43Å; V43-I123 HydrophobicContact CG1-CG2 3.52Å; V43-I123 HydrophobicContact CG2-CG2 3.99Å; V119-I123 HydrophobicContact CG1-CD1 3.99Å; V119-I123 VanDerWaalsContact O-CG1 3.3Å; V119-I123 WeakPolarHBondContact O-CG1 3.36Å; V119-I123 PolarHBondContact O-N 2.78Å; L120-I123 WeakPolarHBondContact O-CB 3.45Å; L120-I123 PolarHBondContact O-N 2.91Å; Q121-I123 VanDerWaalsContact C-N 3.31Å; Q121-I123 PolarHBondContact O-N 3.02Å; I123-M125 PolarHBondContact O-N 2.85Å; I123-V126 VanDerWaalsContact O-CG2 3.28Å; I123-V126 WeakPolarHBondContact O-CG2 3.46Å; I123-V126 PolarHBondContact O-N 3.33Å; I123-I138 HydrophobicContact CB-CD1 4.3Å; I123-I138 HydrophobicContact CD1-CG2 4.27Å; I123-I138 HydrophobicContact CG1-CD1 4.25Å; I123-I138 HydrophobicContact CG1-CG2 4.11Å; I123-I138 HydrophobicContact CG2-CD1 3.85Å; I123-I138 HydrophobicContact CG2-CG2 4.49Å
124G96.9Very high96.2Very high4 Ų467.4 Ų67.44%0.04136%0.356CS..Hα-helixtrans-67.3-11.4178.700000116.3L120 Q121 R122L120-G124 PolarHBondContact O-N 2.88Å; Q121-G124 PolarHBondContact O-N 2.9Å; R122-G124 VanDerWaalsContact C-N 3.35Å
125M95.6Very high96.2Very high144 Ų14469.5 Ų69.571%0.70936%0.363SS*.THydrogen-bonded Turntrans-102.72.6179.8-70.1-175.5-62.600113.5Q121 R122 I123Q121-M125 WeakPolarHBondContact O-CG 3.46Å; Q121-M125 PolarHBondContact O-N 2.97Å; R122-M125 HydrophobicContact CG-CE 4.18Å; R122-M125 PolarHBondContact O-N 2.76Å; I123-M125 PolarHBondContact O-N 2.85Å
126V96.1Very high96.1Very high20 Ų2071.5 Ų71.512%0.12137%0.37CS..SBendtrans-72.2149.5179.2-56.90000111.3M1 I37 R122 I123 P134 I138M1-V126 HydrophobicContact CE-CG1 4Å; I37-V126 HydrophobicContact CD1-CG2 3.7Å; I37-V126 HydrophobicContact CG2-CG2 4.49Å; R122-V126 WeakPolarHBondContact O-CG1 3.41Å; I123-V126 VanDerWaalsContact O-CG2 3.28Å; I123-V126 WeakPolarHBondContact O-CG2 3.46Å; I123-V126 PolarHBondContact O-N 3.33Å; V126-P134 HydrophobicContact CG2-CB 3.91Å; V126-P134 HydrophobicContact CG2-CG 4.18Å; V126-I138 HydrophobicContact CB-CD1 4.23Å; V126-I138 HydrophobicContact CG1-CD1 3.61Å; V126-I138 HydrophobicContact CG2-CD1 3.81Å
127E96.6Very high95.9Very high151 Ų15180.9 Ų80.971%0.70640%0.399SS*.  trans-67.9137176.5-165.4177-178.900110.7P134 L135E127-P134 WeakPolarHBondContact O-CA 3.42Å; E127-L135 HydrophobicContact CB-CD1 4.04Å; E127-L135 HydrophobicContact CB-CG 4.4Å; E127-L135 VanDerWaalsContact CD-CD1 3.45Å; E127-L135 HydrophobicContact CG-CD1 3.59Å; E127-L135 HydrophobicContact CG-CG 4.25Å; E127-L135 PolarHBondContact O-N 2.77Å
128T96.9Very high95.8Very high37 Ų3778.1 Ų78.123%0.22739%0.385CS..BIsolated β-bridgetrans-124.6153.4-177.952.90000111I37 C133 P134I37-T128 HydrophobicContact CB-CG2 4Å; I37-T128 HydrophobicContact CG2-CG2 4.49Å; I37-T128 WeakPolarHBondContact O-CG2 3.1Å; T128-C133 CarbonylContact C-O 3.59Å; T128-C133 VanDerWaalsContact CA-O 3.22Å; T128-C133 WeakPolarHBondContact CA-O 3.48Å; T128-P134 HydrophobicContact CG2-CG 4.31Å
129D95.3Very high95.8Very high62 Ų6272.8 Ų72.833%0.33237%0.368SS..  trans-77-176.1171.575.62.6000111.8N131 D132 C133 L135D129-N131 PolarHBondContact O-N 2.87Å; D129-N131 VanDerWaalsContact OD1-CA 3.32Å; D129-N131 WeakPolarHBondContact OD1-CA 3.29Å; D129-N131 WeakPolarHBondContact OD1-CB 3.45Å; D129-N131 PolarHBondContact OD1-N 3.24Å; D129-D132 PolarHBondContact O-N 2.78Å; D129-D132 VanDerWaalsContact O-N 3.08Å; D129-D132 PolarHBondContact OD1-N 2.66Å; D129-C133 PolarHBondContact N-O 2.92Å; D129-C133 VanDerWaalsContact OD1-CB 3.28Å; D129-C133 WeakPolarHBondContact OD1-CB 3.49Å; D129-C133 PolarHBondContact OD1-N 3.34Å; D129-L135 HydrophobicContact CB-CD2 3.98Å
130S95.4Very high95.8Very high118 Ų11873.4 Ų73.483%0.82537%0.37SS*.THydrogen-bonded Turntrans-64.8-8.5178.560.40000115
131N94.3Very high95.7Very high117 Ų11780.1 Ų80.163%0.62641%0.405SS*.THydrogen-bonded Turntrans-105.217176.6-54.7-67.2000111.8D129 C133D129-N131 PolarHBondContact O-N 2.87Å; D129-N131 VanDerWaalsContact OD1-CA 3.32Å; D129-N131 WeakPolarHBondContact OD1-CA 3.29Å; D129-N131 WeakPolarHBondContact OD1-CB 3.45Å; D129-N131 PolarHBondContact OD1-N 3.24Å; N131-C133 PolarHBondContact O-N 2.64Å
132D96.3Very high95.7Very high47 Ų4783.5 Ų83.525%0.25142%0.418SS..SBendtrans61.616.7-173.9-48.7-46.9000112.9R36 I37 I38 D129R36-D132 CarbonylContact C-O 3.54Å; R36-D132 WeakPolarHBondContact CA-O 3.45Å; R36-D132 HydrophobicContact CG-CB 3.77Å; R36-D132 IonicContact CZ-OD2 3.85Å; R36-D132 IonicContact NE-OD2 3.59Å; R36-D132 PolarHBondContact NE-OD2 3.44Å; R36-D132 VanDerWaalsContact NE-OD2 3.17Å; R36-D132 IonicContact NH2-OD2 3.24Å; R36-D132 PolarHBondContact NH2-OD2 3.43Å; I37-D132 PolarHBondContact N-O 3.41Å; I38-D132 WeakPolarHBondContact CD1-OD2 3.38Å; I38-D132 HydrophobicContact CG1-CB 3.89Å; D129-D132 PolarHBondContact O-N 2.78Å; D129-D132 VanDerWaalsContact O-N 3.08Å; D129-D132 PolarHBondContact OD1-N 2.66Å
133C94.6Very high95.5Very high48 Ų4878.6 Ų78.632%0.32440%0.403SS..  trans-86.8128.4-178.6-172.80000110T128 D129 N131 L135T128-C133 CarbonylContact C-O 3.59Å; T128-C133 VanDerWaalsContact CA-O 3.22Å; T128-C133 WeakPolarHBondContact CA-O 3.48Å; D129-C133 PolarHBondContact N-O 2.92Å; D129-C133 VanDerWaalsContact OD1-CB 3.28Å; D129-C133 WeakPolarHBondContact OD1-CB 3.49Å; D129-C133 PolarHBondContact OD1-N 3.34Å; N131-C133 PolarHBondContact O-N 2.64Å; C133-L135 PolarHBondContact O-N 3.36Å
134P95Very high95.3Very high12 Ų1284.9 Ų84.98%0.07843%0.431CS..BIsolated β-bridgetrans-59.8130.9179.6-27.838.8000112.9F34 I37 V126 E127 T128 E136F34-P134 WeakPolarHBondContact O-CG 3.36Å; I37-P134 HydrophobicContact CB-CG 4.15Å; I37-P134 HydrophobicContact CD1-CB 4.4Å; I37-P134 HydrophobicContact CD1-CG 3.41Å; I37-P134 VanDerWaalsContact CD1-CG 3.41Å; I37-P134 HydrophobicContact CG1-CG 3.64Å; V126-P134 HydrophobicContact CG2-CB 3.91Å; V126-P134 HydrophobicContact CG2-CG 4.18Å; E127-P134 WeakPolarHBondContact O-CA 3.42Å; T128-P134 HydrophobicContact CG2-CG 4.31Å; P134-E136 VanDerWaalsContact C-N 3.26Å; P134-E136 VanDerWaalsContact CB-O 3.24Å; P134-E136 WeakPolarHBondContact CB-O 3.36Å; P134-E136 PolarHBondContact O-N 2.85Å
135L95.3Very high94.8Very high104 Ų10486.1 Ų86.155%0.54544%0.441SS..SBendtrans-62.9-37.8175.3-61.5-173.3000111.1E127 D129 C133E127-L135 HydrophobicContact CB-CD1 4.04Å; E127-L135 HydrophobicContact CB-CG 4.4Å; E127-L135 VanDerWaalsContact CD-CD1 3.45Å; E127-L135 HydrophobicContact CG-CD1 3.59Å; E127-L135 HydrophobicContact CG-CG 4.25Å; E127-L135 PolarHBondContact O-N 2.77Å; D129-L135 HydrophobicContact CB-CD2 3.98Å; C133-L135 PolarHBondContact O-N 3.36Å
136E93.7Very high94.2Very high145 Ų14587.2 Ų87.268%0.67844%0.441SS*.SBendtrans-95.9129.2169.7-66.9-170174.800111P134 I138P134-E136 VanDerWaalsContact C-N 3.26Å; P134-E136 VanDerWaalsContact CB-O 3.24Å; P134-E136 WeakPolarHBondContact CB-O 3.36Å; P134-E136 PolarHBondContact O-N 2.85Å; E136-I138 PolarHBondContact O-N 3.32Å
137R92.3Very high93.1Very high218 Ų21894 Ų9482%0.82347%0.465SS*.  trans-68.1116.5-180-69.8-179.1176.1164.3-0.9111.5L33L33-R137 HydrophobicContact CD1-CG 4.48Å; L33-R137 HydrophobicContact CD2-CB 4.26Å
138I95.7Very high91.4Very high13 Ų1396 Ų967%0.06748%0.475CS..  trans-103.5114.3171.7-51.3179.5000109M1 L33 F34 I37 I123 V126 E136M1-I138 HydrophobicContact CE-CD1 4.16Å; M1-I138 HydrophobicContact CG-CG2 4.17Å; L33-I138 WeakPolarHBondContact CA-O 3.23Å; F34-I138 HydrophobicContact CD2-CB 4.27Å; F34-I138 HydrophobicContact CD2-CG2 3.72Å; F34-I138 HydrophobicContact CE2-CG2 4.35Å; F34-I138 PolarHBondContact N-O 3.18Å; I37-I138 HydrophobicContact CD1-CD1 4.02Å; I123-I138 HydrophobicContact CB-CD1 4.3Å; I123-I138 HydrophobicContact CD1-CG2 4.27Å; I123-I138 HydrophobicContact CG1-CD1 4.25Å; I123-I138 HydrophobicContact CG1-CG2 4.11Å; I123-I138 HydrophobicContact CG2-CD1 3.85Å; I123-I138 HydrophobicContact CG2-CG2 4.49Å; V126-I138 HydrophobicContact CB-CD1 4.23Å; V126-I138 HydrophobicContact CG1-CD1 3.61Å; V126-I138 HydrophobicContact CG2-CD1 3.81Å; E136-I138 PolarHBondContact O-N 3.32Å
139S96.2Very high88.8Confident48 Ų48107.3 Ų107.334%0.33652%0.52SS..BIsolated β-bridgetrans-113.6150.5-177.760.10000113.2T32 L141T32-S139 CarbonylContact O-C 3.48Å; T32-S139 VanDerWaalsContact O-CA 3.25Å; T32-S139 WeakPolarHBondContact O-CA 3.42Å; S139-L141 PolarHBondContact O-N 3.24Å
140I97.2Very high88.4Confident25 Ų25109.6 Ų109.613%0.12853%0.53CS..  trans-8198.6166.6-60.2173.5000107Y29 N30 G31 T32 F34 F93 K142Y29-I140 WeakPolarHBondContact O-CB 3.36Å; N30-I140 CarbonylContact C-O 3.48Å; G31-I140 PolarHBondContact N-O 2.93Å; T32-I140 PolarHBondContact O-N 3.15Å; F34-I140 HydrophobicContact CE1-CD1 4.45Å; F34-I140 HydrophobicContact CE2-CG1 3.96Å; F34-I140 HydrophobicContact CZ-CD1 4.1Å; F34-I140 HydrophobicContact CZ-CG1 3.97Å; F93-I140 HydrophobicContact CE1-CD1 4.48Å; F93-I140 HydrophobicContact CZ-CD1 3.84Å; I140-K142 VanDerWaalsContact C-N 3.34Å; I140-K142 PolarHBondContact O-N 3.08Å
141L96.4Very high88.1Confident142 Ų142109.2 Ų109.274%0.74351%0.514SS*.  trans-61.6-44.2-178-64-179.9000112.1S139S139-L141 PolarHBondContact O-N 3.24Å
142K95.7Very high87.7Confident169 Ų169108.7 Ų108.774%0.73551%0.508SS*.  trans-148.2138.2175.6-66.7-171.5179.4-179.30110.1N30 I140N30-K142 VanDerWaalsContact OD1-CA 3.29Å; N30-K142 WeakPolarHBondContact OD1-CA 3.41Å; I140-K142 VanDerWaalsContact C-N 3.34Å; I140-K142 PolarHBondContact O-N 3.08Å
143S94Very high87.2Confident22 Ų22112.4 Ų112.415%0.15452%0.523CS..  trans-118.7149.4163.665.10000109.8S24 N30S24-S143 WeakPolarHBondContact CA-OG 3.47Å; N30-S143 PolarHBondContact OD1-N 3.2Å
144F91.1Very high86.8Confident137 Ų137116.4 Ų116.460%0.60154%0.536SS*.  trans-156.7144.9172.854-92.9000109.1K146F144-K146 HydrophobicContact CD2-CG 4.02Å; F144-K146 HydrophobicContact CE2-CD 4.16Å; F144-K146 HydrophobicContact CE2-CG 3.97Å
145A87.4Confident86.2Confident30 Ų30123.3 Ų123.325%0.24857%0.566CS.*  trans-90.2133171.500000109.7A21A21-A145 HydrophobicContact CB-CB 4.13Å
146K82.1Confident85.6Confident166 Ų166124.7 Ų124.772%0.72257%0.568SS**  trans-105.1122.5166.7-74.7-173.4171.5-178.20108.3F144F144-K146 HydrophobicContact CD2-CG 4.02Å; F144-K146 HydrophobicContact CE2-CD 4.16Å; F144-K146 HydrophobicContact CE2-CG 3.97Å
147W73.3Confident84.9Confident163 Ų163123.2 Ų123.262%0.61756%0.559SS**  trans-86.7120.2171.2-56.396.6000108.1W10 A21 K149W10-W147 AromaticContact CH2-CH2 3.67Å; W10-W147 HydrophobicContact CH2-CH2 3.67Å; W10-W147 AromaticContact CH2-CZ3 3.83Å; W10-W147 HydrophobicContact CH2-CZ3 3.83Å; W10-W147 AromaticContact CZ2-CH2 3.79Å; W10-W147 HydrophobicContact CZ2-CH2 3.79Å; W10-W147 AromaticContact CZ2-CZ3 3.6Å; W10-W147 HydrophobicContact CZ2-CZ3 3.6Å; A21-W147 HydrophobicContact CB-CH2 4.38Å; A21-W147 HydrophobicContact CB-CZ2 4.46Å; W147-K149 PolarHBondContact O-N 3.3Å
148Q61.3Low84.3Confident194 Ų194115.3 Ų115.391%0.90754%0.537SS*.  trans-73.6121.2166.1-68.6-172.6-20.400106.9
149K41.7Very low83.3Confident274 Ų274124.5 Ų124.5100%1.19158%0.58SS**  trans-75.70172.9-72.6-174.1177.8-176.90110.4W147W147-K149 PolarHBondContact O-N 3.3Å

Retrieved 149 of 149 residues in 79.6 ms (Link to these results)

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