A0A077ZDB5_TRITR Loading...

CoA binding 2 domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZDB5, 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
1M63.1Low92.2Very high140 Ų14082.6 Ų82.669%0.6942%0.415SS*.  0110.70-123.5178-73.600108.7C110 E112M1-C110 HydrophobicContact CE-CB 3.91Å; M1-C110 WeakPolarHBondContact CE-SG 3.33Å; M1-C110 HydrophobicContact SD-CB 3.47Å; M1-C110 WeakPolarHBondContact SD-CB 3.47Å; M1-C110 VanDerWaalsContact SD-SG 3.63Å; M1-E112 VanDerWaalsContact CA-OE2 3.29Å; M1-E112 WeakPolarHBondContact CA-OE2 3.46Å; M1-E112 HydrophobicContact CG-CB 4.1Å
2S81.7Confident92.7Very high98 Ų9877.7 Ų77.769%0.68539%0.389SS*.  trans-83.6-15.1177.765.90000113.4K4 E112S2-K4 PolarHBondContact O-N 3.18Å; S2-E112 VanDerWaalsContact CB-OE1 3.27Å; S2-E112 WeakPolarHBondContact CB-OE1 3.4Å; S2-E112 PolarHBondContact N-OE1 3.27Å; S2-E112 PolarHBondContact OG-OE1 3.17Å
3F91.8Very high93.1Very high40 Ų4077.3 Ų77.318%0.17539%0.386CS..  trans-58.2133.2-177.9179.4-100.8000112.3N5 A115 I126 M128F3-N5 WeakPolarHBondContact CE1-OD1 2.99Å; F3-A115 HydrophobicContact CD2-CB 3.68Å; F3-A115 HydrophobicContact CE2-CB 4.23Å; F3-A115 HydrophobicContact CG-CB 4.26Å; F3-I126 HydrophobicContact CE1-CG2 4.35Å; F3-I126 HydrophobicContact CE2-CB 3.87Å; F3-I126 HydrophobicContact CE2-CD1 4.3Å; F3-I126 HydrophobicContact CE2-CG2 3.84Å; F3-I126 HydrophobicContact CZ-CB 3.72Å; F3-I126 HydrophobicContact CZ-CG2 3.57Å; F3-M128 HydrophobicContact CD1-CB 4.24Å; F3-M128 HydrophobicContact CD1-CG 4.31Å; F3-M128 HydrophobicContact CD1-SD 4.1Å; F3-M128 HydrophobicContact CE1-CB 3.96Å; F3-M128 HydrophobicContact CE1-CG 3.97Å; F3-M128 HydrophobicContact CE1-SD 4.29Å
4K94.7Very high93.5Very high182 Ų18272.6 Ų72.679%0.79136%0.361SS*.  trans-120.7122.8177.5-171.8-179.6178.2-177.60109.2S2S2-K4 PolarHBondContact O-N 3.18Å
5N97.5Very high93.8Very high33 Ų3367.9 Ų67.918%0.17634%0.338CS..PPolyproline II helixtrans-59.8152.9172.5-80.6-53.7000111.5F3 V127 M128F3-N5 WeakPolarHBondContact CE1-OD1 2.99Å; N5-V127 VanDerWaalsContact OD1-CA 3.31Å; N5-V127 WeakPolarHBondContact OD1-CA 3.23Å; N5-M128 PolarHBondContact ND2-O 3.47Å; N5-M128 PolarHBondContact OD1-N 2.99Å; N5-M128 PolarHBondContact OD1-O 3.15Å
6P97.5Very high93.9Very high33 Ų3370.2 Ų70.221%0.21435%0.352CS..PPolyproline II helixtrans-52.8160.5165.3-2534.9000112.4K10 I11 Y14 I126P6-K10 HydrophobicContact CB-CB 3.99Å; P6-K10 HydrophobicContact CB-CG 3.95Å; P6-I11 HydrophobicContact CB-CG1 4.34Å; P6-Y14 HydrophobicContact CB-CE2 4.46Å; P6-Y14 HydrophobicContact CG-CE2 4.12Å; P6-I126 WeakPolarHBondContact CD-O 3.29Å
7N97.5Very high94.1Very high99 Ų9972.8 Ų72.853%0.52936%0.362SS..PPolyproline II helixtrans-67166.5174.271.67.8000111.1E9 K10 I11N7-E9 PolarHBondContact O-N 3.19Å; N7-K10 PolarHBondContact O-N 3.16Å; N7-K10 WeakPolarHBondContact OD1-CB 3.23Å; N7-K10 PolarHBondContact OD1-N 3.19Å; N7-I11 WeakPolarHBondContact O-CG1 3.33Å; N7-I11 PolarHBondContact O-N 3.34Å; N7-I11 VanDerWaalsContact O-N 3.1Å
8Q97.1Very high94.4Very high70 Ų7069.2 Ų69.233%0.32735%0.346SS..Hα-helixtrans-61.9-41.8-173.5-167.564.355.600112.7K10 I11 F12 E135Q8-K10 VanDerWaalsContact C-N 3.3Å; Q8-K10 PolarHBondContact O-N 3Å; Q8-I11 WeakPolarHBondContact O-CB 3.48Å; Q8-I11 PolarHBondContact O-N 2.79Å; Q8-F12 HydrophobicContact CG-CD2 4.33Å; Q8-F12 HydrophobicContact CG-CE1 4.13Å; Q8-F12 HydrophobicContact CG-CE2 3.76Å; Q8-F12 HydrophobicContact CG-CZ 3.65Å; Q8-F12 WeakPolarHBondContact O-CG 3.33Å; Q8-F12 PolarHBondContact O-N 2.63Å; Q8-E135 PolarHBondContact NE2-OE2 2.77Å
9E97.1Very high94.6Very high152 Ų15273.9 Ų73.971%0.7136%0.364SS*.Hα-helixtrans-57-44.5176.9-66.8172.4173.400111.6N7 F12 Q13N7-E9 PolarHBondContact O-N 3.19Å; E9-F12 PolarHBondContact O-N 2.76Å; E9-Q13 PolarHBondContact O-N 3.39Å
10K98.1Very high94.8Very high60 Ų6070.9 Ų70.926%0.26135%0.35SS..Hα-helixtrans-68-37.2179.1-172.652.3164.4165.10112.2P6 N7 Q8 F12 Q13 Y14P6-K10 HydrophobicContact CB-CB 3.99Å; P6-K10 HydrophobicContact CB-CG 3.95Å; N7-K10 PolarHBondContact O-N 3.16Å; N7-K10 WeakPolarHBondContact OD1-CB 3.23Å; N7-K10 PolarHBondContact OD1-N 3.19Å; Q8-K10 VanDerWaalsContact C-N 3.3Å; Q8-K10 PolarHBondContact O-N 3Å; K10-F12 VanDerWaalsContact C-N 3.35Å; K10-Q13 HydrophobicContact CD-CB 4.46Å; K10-Q13 WeakPolarHBondContact O-CB 3.43Å; K10-Q13 PolarHBondContact O-N 2.87Å; K10-Y14 HydrophobicContact CD-CD1 4.44Å; K10-Y14 HydrophobicContact CD-CE1 3.75Å; K10-Y14 WeakPolarHBondContact CE-OH 3.44Å; K10-Y14 HydrophobicContact CG-CE1 4.01Å; K10-Y14 HydrophobicContact CG-CE2 4.04Å; K10-Y14 VanDerWaalsContact CG-OH 3.3Å; K10-Y14 WeakPolarHBondContact CG-OH 3.34Å; K10-Y14 WeakPolarHBondContact O-CD2 3.46Å; K10-Y14 PolarHBondContact O-N 2.92Å
11I98.3Very high95Very high2 Ų267.6 Ų67.61%0.0133%0.334CS..Hα-helixtrans-62-43.9173.6-69.5173.6000110.7P6 N7 Q8 Y14 L15 W104 V127 E135P6-I11 HydrophobicContact CB-CG1 4.34Å; N7-I11 WeakPolarHBondContact O-CG1 3.33Å; N7-I11 PolarHBondContact O-N 3.34Å; N7-I11 VanDerWaalsContact O-N 3.1Å; Q8-I11 WeakPolarHBondContact O-CB 3.48Å; Q8-I11 PolarHBondContact O-N 2.79Å; I11-Y14 PolarHBondContact O-N 2.76Å; I11-L15 PolarHBondContact O-N 2.86Å; I11-W104 HydrophobicContact CG2-CH2 3.55Å; I11-W104 HydrophobicContact CG2-CZ3 3.98Å; I11-V127 HydrophobicContact CG1-CG2 4.37Å; I11-E135 HydrophobicContact CG2-CB 4.24Å; I11-E135 HydrophobicContact CG2-CG 4.07Å
12F97.9Very high96.7Very high23 Ų2360.9 Ų60.910%0.10130%0.301CS..Hα-helixtrans-64.9-40.7175.9-66.5-17.7000112.3Q8 E9 K10 Y14 L15 D16 E135 K138 K139 D142Q8-F12 HydrophobicContact CG-CD2 4.33Å; Q8-F12 HydrophobicContact CG-CE1 4.13Å; Q8-F12 HydrophobicContact CG-CE2 3.76Å; Q8-F12 HydrophobicContact CG-CZ 3.65Å; Q8-F12 WeakPolarHBondContact O-CG 3.33Å; Q8-F12 PolarHBondContact O-N 2.63Å; E9-F12 PolarHBondContact O-N 2.76Å; K10-F12 VanDerWaalsContact C-N 3.35Å; F12-Y14 VanDerWaalsContact C-N 3.31Å; F12-Y14 PolarHBondContact O-N 3.19Å; F12-L15 PolarHBondContact O-N 3.36Å; F12-L15 VanDerWaalsContact O-N 3.09Å; F12-D16 PolarHBondContact O-N 3.23Å; F12-E135 VanDerWaalsContact CE1-O 3.32Å; F12-E135 WeakPolarHBondContact CE1-O 3.29Å; F12-K138 HydrophobicContact CE1-CB 4.15Å; F12-K138 HydrophobicContact CZ-CB 3.87Å; F12-K139 HydrophobicContact CB-CD 4.12Å; F12-K139 HydrophobicContact CB-CG 4.39Å; F12-K139 HydrophobicContact CD1-CB 3.77Å; F12-K139 HydrophobicContact CD1-CD 4.19Å; F12-K139 HydrophobicContact CD1-CG 4.14Å; F12-K139 HydrophobicContact CD2-CB 4.34Å; F12-K139 HydrophobicContact CD2-CG 4.24Å; F12-K139 HydrophobicContact CE1-CB 3.63Å; F12-K139 HydrophobicContact CE1-CG 4.43Å; F12-K139 HydrophobicContact CE2-CB 4.25Å; F12-K139 HydrophobicContact CG-CB 4.12Å; F12-K139 HydrophobicContact CG-CD 4.16Å; F12-K139 HydrophobicContact CG-CG 4.03Å; F12-K139 HydrophobicContact CZ-CB 3.89Å; F12-D142 VanDerWaalsContact CE2-OD2 3.29Å; F12-D142 WeakPolarHBondContact CE2-OD2 3.4Å
13Q97.9Very high97.5Very high73 Ų7356.2 Ų56.234%0.34127%0.268SS..Hα-helixtrans-56.1-44.7174.7-175.5-174.34.600111.6E9 K10 L15 D16 E17E9-Q13 PolarHBondContact O-N 3.39Å; K10-Q13 HydrophobicContact CD-CB 4.46Å; K10-Q13 WeakPolarHBondContact O-CB 3.43Å; K10-Q13 PolarHBondContact O-N 2.87Å; Q13-L15 VanDerWaalsContact C-N 3.28Å; Q13-L15 PolarHBondContact O-N 3.24Å; Q13-D16 PolarHBondContact O-N 3.01Å; Q13-E17 HydrophobicContact CG-CG 4.2Å; Q13-E17 VanDerWaalsContact CG-OE1 3.23Å; Q13-E17 WeakPolarHBondContact CG-OE1 3.19Å; Q13-E17 PolarHBondContact NE2-OE1 2.93Å; Q13-E17 WeakPolarHBondContact O-CB 3.48Å; Q13-E17 WeakPolarHBondContact O-CG 3.48Å; Q13-E17 PolarHBondContact O-N 2.85Å
14Y98.4Very high97.8Very high12 Ų1254.9 Ų54.95%0.04726%0.263CS..Hα-helixtrans-57.7-42.8176.3-61.2-33.8000112.3P6 K10 I11 F12 A18 V102 D125 V127P6-Y14 HydrophobicContact CB-CE2 4.46Å; P6-Y14 HydrophobicContact CG-CE2 4.12Å; K10-Y14 HydrophobicContact CD-CD1 4.44Å; K10-Y14 HydrophobicContact CD-CE1 3.75Å; K10-Y14 WeakPolarHBondContact CE-OH 3.44Å; K10-Y14 HydrophobicContact CG-CE1 4.01Å; K10-Y14 HydrophobicContact CG-CE2 4.04Å; K10-Y14 VanDerWaalsContact CG-OH 3.3Å; K10-Y14 WeakPolarHBondContact CG-OH 3.34Å; K10-Y14 WeakPolarHBondContact O-CD2 3.46Å; K10-Y14 PolarHBondContact O-N 2.92Å; I11-Y14 PolarHBondContact O-N 2.76Å; F12-Y14 VanDerWaalsContact C-N 3.31Å; F12-Y14 PolarHBondContact O-N 3.19Å; Y14-A18 VanDerWaalsContact O-CB 3.22Å; Y14-A18 WeakPolarHBondContact O-CB 3.35Å; Y14-A18 PolarHBondContact O-N 3.38Å; Y14-A18 VanDerWaalsContact O-N 3.17Å; Y14-V102 HydrophobicContact CD1-CG2 3.71Å; Y14-V102 HydrophobicContact CD2-CG1 4.04Å; Y14-V102 HydrophobicContact CD2-CG2 4.23Å; Y14-V102 HydrophobicContact CE1-CG2 4.17Å; Y14-V102 HydrophobicContact CE2-CG1 4.4Å; Y14-V102 HydrophobicContact CG-CG1 4.35Å; Y14-V102 HydrophobicContact CG-CG2 3.76Å; Y14-D125 HydrophobicContact CE1-CB 4.1Å; Y14-D125 PolarHBondContact OH-OD1 2.99Å; Y14-V127 HydrophobicContact CD2-CG2 4.13Å; Y14-V127 HydrophobicContact CE2-CG2 4.07Å
15L98.1Very high98Very high1 Ų147.2 Ų47.21%0.00524%0.235CC..Hα-helixtrans-70.5-38.1-179.9-65.1170.2000111.9I11 F12 Q13 Y46 I78 W104 V132 E135 L136I11-L15 PolarHBondContact O-N 2.86Å; F12-L15 PolarHBondContact O-N 3.36Å; F12-L15 VanDerWaalsContact O-N 3.09Å; Q13-L15 VanDerWaalsContact C-N 3.28Å; Q13-L15 PolarHBondContact O-N 3.24Å; L15-Y46 WeakPolarHBondContact O-CE1 3.5Å; L15-Y46 PolarHBondContact O-OH 3.45Å; L15-I78 HydrophobicContact CD2-CD1 4.13Å; L15-W104 HydrophobicContact CD1-CH2 4.23Å; L15-W104 HydrophobicContact CD2-CH2 4.3Å; L15-W104 HydrophobicContact CD2-CZ3 4.13Å; L15-W104 HydrophobicContact CG-CH2 4.39Å; L15-W104 HydrophobicContact CG-CZ3 4.27Å; L15-V132 HydrophobicContact CD2-CG1 4.45Å; L15-E135 HydrophobicContact CD1-CB 3.73Å; L15-L136 HydrophobicContact CB-CD2 4.17Å; L15-L136 HydrophobicContact CD1-CD2 4.11Å; L15-L136 HydrophobicContact CD1-CG 4.19Å; L15-L136 HydrophobicContact CD2-CD2 4.48Å; L15-L136 HydrophobicContact CG-CD2 4.49Å
16D96.8Very high98Very high105 Ų10545.7 Ų45.756%0.56123%0.227SC*.Hα-helixtrans-68.4-40177.6-85.4-35.4000113.2F12 Q13 K139F12-D16 PolarHBondContact O-N 3.23Å; Q13-D16 PolarHBondContact O-N 3.01Å; D16-K139 WeakPolarHBondContact OD1-CE 3.41Å; D16-K139 IonicContact OD1-NZ 2.68Å; D16-K139 PolarHBondContact OD1-NZ 3.41Å; D16-K139 WeakPolarHBondContact OD2-CE 3.48Å; D16-K139 IonicContact OD2-NZ 3.48Å; D16-K139 PolarHBondContact OD2-NZ 3.36Å
17E97.4Very high98.1Very high114 Ų11445 Ų4553%0.53322%0.224SC..Hα-helixtrans-81.1-23.1-175.7-69.1178.2178.800113Q13Q13-E17 HydrophobicContact CG-CG 4.2Å; Q13-E17 VanDerWaalsContact CG-OE1 3.23Å; Q13-E17 WeakPolarHBondContact CG-OE1 3.19Å; Q13-E17 PolarHBondContact NE2-OE1 2.93Å; Q13-E17 WeakPolarHBondContact O-CB 3.48Å; Q13-E17 WeakPolarHBondContact O-CG 3.48Å; Q13-E17 PolarHBondContact O-N 2.85Å
18A98.4Very high98.1Very high8 Ų844.9 Ų44.97%0.06622%0.223CC..  trans-67.5139-177.700000112.5Y14 Y46 D77 I78Y14-A18 VanDerWaalsContact O-CB 3.22Å; Y14-A18 WeakPolarHBondContact O-CB 3.35Å; Y14-A18 PolarHBondContact O-N 3.38Å; Y14-A18 VanDerWaalsContact O-N 3.17Å; A18-Y46 HydrophobicContact CB-CD1 4.4Å; A18-Y46 HydrophobicContact CB-CE1 3.98Å; A18-Y46 WeakPolarHBondContact O-CD1 3.06Å; A18-Y46 VanDerWaalsContact O-CE1 3.27Å; A18-Y46 WeakPolarHBondContact O-CE1 3.42Å; A18-D77 HydrophobicContact CB-CB 3.79Å; A18-I78 HydrophobicContact CB-CD1 3.63Å; A18-I78 HydrophobicContact CB-CG1 3.84Å
19K98.1Very high98.2Very high160 Ų16044.5 Ų44.570%0.69622%0.223SC*.  trans-119.8-39172.2-63.1177.8-176.5175.80111K47 D77K19-K47 PolarHBondContact O-N 2.95Å; K19-D77 PolarHBondContact N-OD2 3.44Å
20V98.7Very high98.2Very high13 Ų1340.5 Ų40.58%0.07921%0.21CC..EExtended strand (participates in β ladder)trans-114.8124.3-178.1-177.30000110.4K47 Y49 T75 D77 I78V20-K47 WeakPolarHBondContact CA-O 3.23Å; V20-K47 HydrophobicContact CG2-CB 4.39Å; V20-Y49 HydrophobicContact CG1-CD2 4Å; V20-Y49 HydrophobicContact CG1-CE2 4.26Å; V20-T75 WeakPolarHBondContact CB-O 3.36Å; V20-D77 PolarHBondContact N-OD2 3.01Å; V20-D77 WeakPolarHBondContact O-CB 3.5Å; V20-D77 PolarHBondContact O-N 2.89Å; V20-I78 PolarHBondContact O-N 3.47Å
21I98.8Very high98.2Very high1 Ų144 Ų441%0.00523%0.232CC..EExtended strand (participates in β ladder)trans-120.8125.3176.1-53.4-179.9000109.8V23 L41 Y46 K47 L48 Y49 I78 D80I21-V23 HydrophobicContact CG2-CG2 4.41Å; I21-L41 HydrophobicContact CD1-CD1 4.07Å; I21-L41 HydrophobicContact CD1-CD2 3.96Å; I21-L41 HydrophobicContact CD1-CG 4.5Å; I21-L41 HydrophobicContact CG2-CD1 4.21Å; I21-Y46 HydrophobicContact CD1-CD1 3.74Å; I21-Y46 HydrophobicContact CD1-CD2 3.93Å; I21-Y46 HydrophobicContact CD1-CE1 4.14Å; I21-Y46 HydrophobicContact CD1-CE2 4.32Å; I21-Y46 HydrophobicContact CD1-CG 3.64Å; I21-Y46 HydrophobicContact CG1-CD1 4.19Å; I21-Y46 HydrophobicContact CG1-CG 4.28Å; I21-K47 PolarHBondContact N-O 2.87Å; I21-L48 HydrophobicContact CB-CD2 3.67Å; I21-L48 HydrophobicContact CG1-CD2 4.42Å; I21-L48 HydrophobicContact CG2-CD2 4.37Å; I21-L48 WeakPolarHBondContact O-CA 3.24Å; I21-Y49 PolarHBondContact O-N 2.73Å; I21-Y49 VanDerWaalsContact O-N 3.07Å; I21-I78 CarbonylContact C-O 3.49Å; I21-I78 WeakPolarHBondContact CA-O 3.06Å; I21-I78 HydrophobicContact CD1-CD1 4.36Å; I21-I78 HydrophobicContact CG1-CB 4.14Å; I21-I78 HydrophobicContact CG2-CB 4.23Å; I21-I78 HydrophobicContact CG2-CG2 4.46Å; I21-D80 HydrophobicContact CG2-CB 3.79Å
22A98.8Very high98.2Very high0 Ų049.3 Ų49.30%026%0.255CS..EExtended strand (participates in β ladder)trans-93.7120.4171.700000110Y49 V51 L69 V72 I76 I78 V79 D80A22-Y49 CarbonylContact C-O 3.49Å; A22-Y49 VanDerWaalsContact CA-O 3.31Å; A22-Y49 WeakPolarHBondContact CA-O 3.31Å; A22-V51 HydrophobicContact CB-CG2 4.28Å; A22-L69 HydrophobicContact CB-CD2 3.78Å; A22-V72 HydrophobicContact CB-CG2 4.44Å; A22-I76 HydrophobicContact CB-CD1 3.91Å; A22-I76 HydrophobicContact CB-CG1 4.14Å; A22-I76 HydrophobicContact CB-CG2 3.83Å; A22-I78 PolarHBondContact N-O 3.19Å; A22-V79 HydrophobicContact CB-CG2 4.47Å; A22-V79 CarbonylContact O-C 3.57Å; A22-D80 PolarHBondContact O-N 2.96Å
23V98.8Very high98.1Very high0 Ų052.2 Ų52.20%028%0.275CS..EExtended strand (participates in β ladder)trans-98.398.5-177.5-175.70000110.2I21 G25 L26 A38 Y49 V51 D80 F82I21-V23 HydrophobicContact CG2-CG2 4.41Å; V23-G25 PolarHBondContact O-N 2.88Å; V23-L26 HydrophobicContact CB-CB 4.4Å; V23-L26 HydrophobicContact CG1-CB 4.14Å; V23-L26 HydrophobicContact CG1-CD1 4.22Å; V23-L26 PolarHBondContact O-N 3.45Å; V23-A38 HydrophobicContact CG2-CB 4.35Å; V23-Y49 PolarHBondContact N-O 2.93Å; V23-V51 PolarHBondContact O-N 3.3Å; V23-D80 CarbonylContact C-O 3.59Å; V23-D80 WeakPolarHBondContact CA-O 3.4Å; V23-F82 HydrophobicContact CG1-CD2 3.83Å; V23-F82 HydrophobicContact CG1-CE2 3.81Å
24V98.8Very high98.1Very high12 Ų1249.2 Ų49.27%0.07326%0.261CS..EExtended strand (participates in β ladder)trans-78.6119.5-179.9-179.70000110.5V51 L69 V79 D80 I81 F82 R83 V91V24-V51 HydrophobicContact CG2-CB 4.09Å; V24-V51 HydrophobicContact CG2-CG1 4.43Å; V24-V51 HydrophobicContact CG2-CG2 4.43Å; V24-L69 HydrophobicContact CG2-CD1 4.42Å; V24-L69 HydrophobicContact CG2-CD2 3.83Å; V24-L69 HydrophobicContact CG2-CG 4.24Å; V24-V79 HydrophobicContact CG2-CG1 3.62Å; V24-D80 PolarHBondContact N-O 2.93Å; V24-I81 HydrophobicContact CB-CB 4.5Å; V24-I81 HydrophobicContact CB-CG1 4.26Å; V24-I81 HydrophobicContact CB-CG2 4.34Å; V24-I81 HydrophobicContact CG1-CG2 4.38Å; V24-I81 HydrophobicContact CG2-CG1 4.46Å; V24-F82 PolarHBondContact O-N 2.66Å; V24-R83 HydrophobicContact CG1-CG 3.91Å; V24-V91 HydrophobicContact CG1-CG1 4.3Å; V24-V91 HydrophobicContact CG1-CG2 4.16Å; V24-V91 HydrophobicContact CG2-CG1 4.43Å
25G98Very high98.2Very high20 Ų2051 Ų5121%0.20627%0.268CS..THydrogen-bonded Turntrans86.226.6-173.500000113.5V23 S27 S34 V51V23-G25 PolarHBondContact O-N 2.88Å; G25-S27 PolarHBondContact O-N 3.49Å; G25-S34 WeakPolarHBondContact O-CB 3.17Å; G25-S34 PolarHBondContact O-OG 3.44Å; G25-V51 PolarHBondContact N-O 3.49Å
26L98.6Very high98.2Very high1 Ų155.6 Ų55.61%0.00529%0.29CS..  trans-55.7127.8169.9-175.363000110.1V23 A38 N52 V60 I63 V65V23-L26 HydrophobicContact CB-CB 4.4Å; V23-L26 HydrophobicContact CG1-CB 4.14Å; V23-L26 HydrophobicContact CG1-CD1 4.22Å; V23-L26 PolarHBondContact O-N 3.45Å; L26-A38 HydrophobicContact CD1-CB 3.74Å; L26-N52 PolarHBondContact O-ND2 3.22Å; L26-V60 HydrophobicContact CD2-CB 3.97Å; L26-V60 HydrophobicContact CD2-CG1 4.23Å; L26-V60 HydrophobicContact CG-CB 4.45Å; L26-V60 HydrophobicContact CG-CG1 4.3Å; L26-I63 HydrophobicContact CD2-CB 4.32Å; L26-I63 HydrophobicContact CD2-CD1 4.45Å; L26-I63 HydrophobicContact CD2-CG2 4.08Å; L26-V65 HydrophobicContact CD2-CG2 4.06Å
27S98.3Very high98.2Very high20 Ų2051 Ų5114%0.1427%0.265CS..  trans-102.1144.9177.1172.30000109.6G25 N29 K32 S34 Y35 V60G25-S27 PolarHBondContact O-N 3.49Å; S27-N29 WeakPolarHBondContact OG-CB 3.38Å; S27-N29 PolarHBondContact OG-N 3.42Å; S27-N29 VanDerWaalsContact OG-N 3.09Å; S27-K32 VanDerWaalsContact OG-CG 3.31Å; S27-K32 WeakPolarHBondContact OG-CG 3.3Å; S27-S34 WeakPolarHBondContact CB-OG 3.45Å; S27-S34 PolarHBondContact N-OG 3.41Å; S27-Y35 WeakPolarHBondContact O-CD2 3.48Å; S27-V60 WeakPolarHBondContact O-CG1 3.34Å
28D98.1Very high98.3Very high96 Ų9645.6 Ų45.651%0.51324%0.24SC..SBendtrans-79.3-17.4169.858.9-12.1000113.3P30 L55 V60D28-P30 WeakPolarHBondContact O-CD 3.23Å; D28-L55 HydrophobicContact CB-CD1 3.88Å; D28-L55 HydrophobicContact CB-CD2 4.4Å; D28-V60 HydrophobicContact CB-CG2 3.97Å
29N98.1Very high98.3Very high61 Ų6147.6 Ų47.633%0.32625%0.25SC..  trans-74.2118.8173-179.3-13.5000112.5S27 D31 K32 Y35S27-N29 WeakPolarHBondContact OG-CB 3.38Å; S27-N29 PolarHBondContact OG-N 3.42Å; S27-N29 VanDerWaalsContact OG-N 3.09Å; N29-D31 PolarHBondContact O-N 2.79Å; N29-D31 WeakPolarHBondContact OD1-CB 3.49Å; N29-D31 PolarHBondContact OD1-N 2.91Å; N29-K32 HydrophobicContact CB-CG 3.92Å; N29-K32 WeakPolarHBondContact O-CB 3.23Å; N29-K32 PolarHBondContact O-N 2.94Å; N29-K32 VanDerWaalsContact O-N 3.1Å; N29-Y35 WeakPolarHBondContact O-CB 3.42Å
30P97.7Very high98.3Very high69 Ų6941.4 Ų41.445%0.44823%0.225SC..THydrogen-bonded Turntrans-61.7-21.2179-2435.6000116.2D28 K32 Y35 Q36D28-P30 WeakPolarHBondContact O-CD 3.23Å; P30-K32 VanDerWaalsContact C-N 3.26Å; P30-K32 PolarHBondContact O-N 3.3Å; P30-Y35 HydrophobicContact CB-CD1 4.17Å; P30-Y35 HydrophobicContact CB-CE1 4.05Å; P30-Y35 HydrophobicContact CG-CE1 4.47Å; P30-Y35 HydrophobicContact CG-CE2 4.27Å; P30-Q36 WeakPolarHBondContact O-CG 3.41Å; P30-Q36 PolarHBondContact O-NE2 2.88Å
31D97.9Very high98.2Very high133 Ų13340.8 Ų40.871%0.71122%0.222SC*.THydrogen-bonded Turntrans-78.5-12.8178-61-34.4000112.4N29N29-D31 PolarHBondContact O-N 2.79Å; N29-D31 WeakPolarHBondContact OD1-CB 3.49Å; N29-D31 PolarHBondContact OD1-N 2.91Å
32K98Very high98.2Very high114 Ų11443.5 Ų43.550%0.49623%0.233SC..SBendtrans-80.8138.3179.9-66.3-63.1-172.8-176.40111S27 N29 P30 S34 Y35 Q36S27-K32 VanDerWaalsContact OG-CG 3.31Å; S27-K32 WeakPolarHBondContact OG-CG 3.3Å; N29-K32 HydrophobicContact CB-CG 3.92Å; N29-K32 WeakPolarHBondContact O-CB 3.23Å; N29-K32 PolarHBondContact O-N 2.94Å; N29-K32 VanDerWaalsContact O-N 3.1Å; P30-K32 VanDerWaalsContact C-N 3.26Å; P30-K32 PolarHBondContact O-N 3.3Å; K32-S34 PolarHBondContact O-N 2.75Å; K32-Y35 WeakPolarHBondContact O-CB 3.23Å; K32-Y35 PolarHBondContact O-N 3.05Å; K32-Q36 PolarHBondContact O-N 2.99Å
33T97.5Very high98Very high84 Ų8449 Ų4952%0.51526%0.262SS..Hα-helixtrans-55.3-37.6179.2-46.70000112.6Y35 Q36 I37 F82T33-Y35 VanDerWaalsContact C-N 3.32Å; T33-Y35 PolarHBondContact O-N 3.05Å; T33-Q36 PolarHBondContact O-N 2.9Å; T33-I37 HydrophobicContact CG2-CG1 3.94Å; T33-I37 WeakPolarHBondContact O-CB 3.33Å; T33-I37 VanDerWaalsContact O-CG1 3.27Å; T33-I37 WeakPolarHBondContact O-CG1 3.48Å; T33-I37 PolarHBondContact O-N 3.36Å; T33-F82 HydrophobicContact CG2-CE1 4.04Å
34S98Very high97.9Very high9 Ų953.8 Ų53.86%0.06328%0.281CS..Hα-helixtrans-62.9-36177.458.50000113.1G25 S27 K32 A38 F82G25-S34 WeakPolarHBondContact O-CB 3.17Å; G25-S34 PolarHBondContact O-OG 3.44Å; S27-S34 WeakPolarHBondContact CB-OG 3.45Å; S27-S34 PolarHBondContact N-OG 3.41Å; K32-S34 PolarHBondContact O-N 2.75Å; S34-A38 WeakPolarHBondContact O-CB 3.48Å; S34-A38 PolarHBondContact O-N 2.73Å; S34-A38 VanDerWaalsContact O-N 3.12Å; S34-F82 VanDerWaalsContact CB-CG 3.45Å
35Y98.6Very high97.8Very high49 Ų4956.3 Ų56.319%0.19231%0.31CS..Hα-helixtrans-66.3-49.9173.3-174.7-74.7000110.8S27 N29 P30 K32 T33 I37 A38 D39 V60 N61S27-Y35 WeakPolarHBondContact O-CD2 3.48Å; N29-Y35 WeakPolarHBondContact O-CB 3.42Å; P30-Y35 HydrophobicContact CB-CD1 4.17Å; P30-Y35 HydrophobicContact CB-CE1 4.05Å; P30-Y35 HydrophobicContact CG-CE1 4.47Å; P30-Y35 HydrophobicContact CG-CE2 4.27Å; K32-Y35 WeakPolarHBondContact O-CB 3.23Å; K32-Y35 PolarHBondContact O-N 3.05Å; T33-Y35 VanDerWaalsContact C-N 3.32Å; T33-Y35 PolarHBondContact O-N 3.05Å; Y35-I37 PolarHBondContact O-N 3.35Å; Y35-A38 PolarHBondContact O-N 3.11Å; Y35-D39 PolarHBondContact O-N 2.95Å; Y35-V60 HydrophobicContact CD2-CG1 3.67Å; Y35-V60 HydrophobicContact CE2-CG1 3.71Å; Y35-N61 HydrophobicContact CE1-CB 4.41Å; Y35-N61 HydrophobicContact CE2-CB 3.84Å; Y35-N61 WeakPolarHBondContact OH-CB 3.46Å
36Q98.3Very high97.8Very high99 Ų9956.7 Ų56.746%0.46331%0.306SS..Hα-helixtrans-64.5-40.2-175.7-65.2176.3-8.700112.5P30 K32 T33 D39 V40P30-Q36 WeakPolarHBondContact O-CG 3.41Å; P30-Q36 PolarHBondContact O-NE2 2.88Å; K32-Q36 PolarHBondContact O-N 2.99Å; T33-Q36 PolarHBondContact O-N 2.9Å; Q36-D39 PolarHBondContact O-N 3.48Å; Q36-V40 WeakPolarHBondContact O-CG2 3.48Å; Q36-V40 PolarHBondContact O-N 2.86Å; Q36-V40 VanDerWaalsContact O-N 3.12Å
37I98.1Very high97.8Very high8 Ų861.2 Ų61.24%0.04133%0.325CS..Hα-helixtrans-71-40.3177.3-63.8-64.4000110.9T33 Y35 D39 V40 L41 F82 V132 K133T33-I37 HydrophobicContact CG2-CG1 3.94Å; T33-I37 WeakPolarHBondContact O-CB 3.33Å; T33-I37 VanDerWaalsContact O-CG1 3.27Å; T33-I37 WeakPolarHBondContact O-CG1 3.48Å; T33-I37 PolarHBondContact O-N 3.36Å; Y35-I37 PolarHBondContact O-N 3.35Å; I37-D39 VanDerWaalsContact C-N 3.28Å; I37-D39 PolarHBondContact O-N 2.92Å; I37-V40 PolarHBondContact O-N 3.26Å; I37-L41 HydrophobicContact CG2-CD1 4.27Å; I37-L41 HydrophobicContact CG2-CG 4.4Å; I37-L41 WeakPolarHBondContact O-CG 3.18Å; I37-L41 PolarHBondContact O-N 2.88Å; I37-F82 HydrophobicContact CB-CE1 4.32Å; I37-F82 HydrophobicContact CB-CZ 3.64Å; I37-F82 HydrophobicContact CG1-CE1 4.14Å; I37-F82 HydrophobicContact CG1-CZ 3.93Å; I37-F82 HydrophobicContact CG2-CE2 4.49Å; I37-F82 HydrophobicContact CG2-CZ 3.76Å; I37-V132 HydrophobicContact CG2-CG2 3.28Å; I37-K133 HydrophobicContact CD1-CB 3.53Å; I37-K133 HydrophobicContact CD1-CD 3.96Å; I37-K133 HydrophobicContact CD1-CG 4.38Å
38A98.5Very high97.9Very high0 Ų060.7 Ų60.70%032%0.321CS..Hα-helixtrans-60.1-39.4173.700000111.8V23 L26 S34 Y35 L41 K42 L48 I63V23-A38 HydrophobicContact CG2-CB 4.35Å; L26-A38 HydrophobicContact CD1-CB 3.74Å; S34-A38 WeakPolarHBondContact O-CB 3.48Å; S34-A38 PolarHBondContact O-N 2.73Å; S34-A38 VanDerWaalsContact O-N 3.12Å; Y35-A38 PolarHBondContact O-N 3.11Å; A38-L41 PolarHBondContact O-N 2.8Å; A38-K42 WeakPolarHBondContact O-CB 3.24Å; A38-K42 PolarHBondContact O-N 2.84Å; A38-L48 HydrophobicContact CB-CD1 4.17Å; A38-L48 WeakPolarHBondContact O-CD1 3.43Å; A38-I63 HydrophobicContact CB-CD1 3.76Å
39D98Very high97.9Very high50 Ų5057.2 Ų57.227%0.26730%0.301SS..Hα-helixtrans-63.3-41.6174.5-168.861.7000112.5Y35 Q36 I37 K42 N43 N61Y35-D39 PolarHBondContact O-N 2.95Å; Q36-D39 PolarHBondContact O-N 3.48Å; I37-D39 VanDerWaalsContact C-N 3.28Å; I37-D39 PolarHBondContact O-N 2.92Å; D39-K42 WeakPolarHBondContact O-CB 3.45Å; D39-K42 PolarHBondContact O-N 2.86Å; D39-K42 WeakPolarHBondContact OD1-CE 3.37Å; D39-K42 IonicContact OD1-NZ 2.76Å; D39-N43 WeakPolarHBondContact O-CB 3.31Å; D39-N43 VanDerWaalsContact O-CG 3.24Å; D39-N43 PolarHBondContact O-N 2.84Å; D39-N43 PolarHBondContact O-ND2 3.14Å; D39-N43 VanDerWaalsContact O-ND2 3.13Å; D39-N43 PolarHBondContact OD2-ND2 3.35Å; D39-N61 PolarHBondContact OD1-ND2 2.62Å
40V97.7Very high97.9Very high31 Ų3154.3 Ų54.319%0.18829%0.285CS..Hα-helixtrans-60.4-47.8173.8170.10000111.3Q36 I37 K42 N43 Y44 K133Q36-V40 WeakPolarHBondContact O-CG2 3.48Å; Q36-V40 PolarHBondContact O-N 2.86Å; Q36-V40 VanDerWaalsContact O-N 3.12Å; I37-V40 PolarHBondContact O-N 3.26Å; V40-K42 VanDerWaalsContact C-N 3.31Å; V40-K42 PolarHBondContact O-N 3.31Å; V40-N43 PolarHBondContact O-N 2.81Å; V40-Y44 HydrophobicContact CG1-CD2 3.93Å; V40-Y44 HydrophobicContact CG1-CE2 4.11Å; V40-Y44 WeakPolarHBondContact O-CD2 3.32Å; V40-Y44 PolarHBondContact O-N 3.07Å; V40-K133 HydrophobicContact CG1-CB 4.32Å; V40-K133 HydrophobicContact CG1-CG 4.17Å; V40-K133 HydrophobicContact CG2-CD 4.17Å
41L98.2Very high98Very high0 Ų051.5 Ų51.50%027%0.267CS..Hα-helixtrans-61.3-40.9178.2-67.8173.8000111.5I21 I37 A38 N43 Y44 G45 Y46 L48 V132 L136I21-L41 HydrophobicContact CD1-CD1 4.07Å; I21-L41 HydrophobicContact CD1-CD2 3.96Å; I21-L41 HydrophobicContact CD1-CG 4.5Å; I21-L41 HydrophobicContact CG2-CD1 4.21Å; I37-L41 HydrophobicContact CG2-CD1 4.27Å; I37-L41 HydrophobicContact CG2-CG 4.4Å; I37-L41 WeakPolarHBondContact O-CG 3.18Å; I37-L41 PolarHBondContact O-N 2.88Å; A38-L41 PolarHBondContact O-N 2.8Å; L41-N43 VanDerWaalsContact C-N 3.34Å; L41-N43 PolarHBondContact O-N 2.89Å; L41-Y44 PolarHBondContact O-N 3.16Å; L41-G45 PolarHBondContact O-N 2.98Å; L41-Y46 HydrophobicContact CB-CD2 4.05Å; L41-Y46 HydrophobicContact CD2-CD2 3.8Å; L41-Y46 HydrophobicContact CD2-CE2 3.89Å; L41-Y46 VanDerWaalsContact O-CD2 3.31Å; L41-Y46 WeakPolarHBondContact O-CD2 3.5Å; L41-Y46 PolarHBondContact O-N 3.35Å; L41-L48 HydrophobicContact CB-CD1 4Å; L41-L48 HydrophobicContact CB-CD2 3.99Å; L41-L48 HydrophobicContact CD1-CD2 4.37Å; L41-V132 HydrophobicContact CD1-CG2 4.11Å; L41-V132 HydrophobicContact CD2-CB 4.3Å; L41-V132 HydrophobicContact CD2-CG2 3.89Å; L41-V132 HydrophobicContact CG-CG2 4.16Å; L41-L136 HydrophobicContact CD2-CD1 3.85Å
42K97.2Very high98Very high57 Ų5746.7 Ų46.725%0.24824%0.241CC..Hα-helixtrans-59.4-45.5174.6-174.1178.265.9171.90111.3A38 D39 V40 Y44 G45 L48 N61 D62A38-K42 WeakPolarHBondContact O-CB 3.24Å; A38-K42 PolarHBondContact O-N 2.84Å; D39-K42 WeakPolarHBondContact O-CB 3.45Å; D39-K42 PolarHBondContact O-N 2.86Å; D39-K42 WeakPolarHBondContact OD1-CE 3.37Å; D39-K42 IonicContact OD1-NZ 2.76Å; V40-K42 VanDerWaalsContact C-N 3.31Å; V40-K42 PolarHBondContact O-N 3.31Å; K42-Y44 VanDerWaalsContact C-N 3.28Å; K42-Y44 PolarHBondContact O-N 3.5Å; K42-G45 WeakPolarHBondContact O-CA 3.29Å; K42-G45 PolarHBondContact O-N 3.38Å; K42-L48 HydrophobicContact CB-CD1 3.99Å; K42-N61 PolarHBondContact NZ-ND2 2.97Å; K42-N61 PolarHBondContact NZ-O 3.17Å; K42-N61 PolarHBondContact NZ-OD1 3.33Å; K42-D62 IonicContact NZ-OD2 3.78Å
43N96.3Very high98Very high115 Ų11545.3 Ų45.362%0.61524%0.243SC*.Hα-helixtrans-68.7-25.4179.3-68-30.3000113.2D39 V40 L41 G45D39-N43 WeakPolarHBondContact O-CB 3.31Å; D39-N43 VanDerWaalsContact O-CG 3.24Å; D39-N43 PolarHBondContact O-N 2.84Å; D39-N43 PolarHBondContact O-ND2 3.14Å; D39-N43 VanDerWaalsContact O-ND2 3.13Å; D39-N43 PolarHBondContact OD2-ND2 3.35Å; V40-N43 PolarHBondContact O-N 2.81Å; L41-N43 VanDerWaalsContact C-N 3.34Å; L41-N43 PolarHBondContact O-N 2.89Å; N43-G45 PolarHBondContact O-N 3.12Å
44Y96.3Very high98Very high101 Ų10150.2 Ų50.240%0.39626%0.258SS..Hα-helixtrans-74-12.1169.4-97.6-90.3000113.5V40 L41 K42 L136 S140V40-Y44 HydrophobicContact CG1-CD2 3.93Å; V40-Y44 HydrophobicContact CG1-CE2 4.11Å; V40-Y44 WeakPolarHBondContact O-CD2 3.32Å; V40-Y44 PolarHBondContact O-N 3.07Å; L41-Y44 PolarHBondContact O-N 3.16Å; K42-Y44 VanDerWaalsContact C-N 3.28Å; K42-Y44 PolarHBondContact O-N 3.5Å; Y44-L136 HydrophobicContact CD1-CD1 4.37Å; Y44-L136 HydrophobicContact CD1-CD2 4.2Å; Y44-L136 HydrophobicContact CD2-CD1 3.94Å; Y44-L136 HydrophobicContact CE1-CB 4.3Å; Y44-L136 HydrophobicContact CE1-CD2 4.15Å; Y44-L136 HydrophobicContact CE2-CB 4.22Å; Y44-L136 HydrophobicContact CE2-CD1 4.09Å; Y44-L136 HydrophobicContact CG-CD1 4.08Å; Y44-S140 PolarHBondContact OH-OG 3.4Å
45G97Very high98Very high66 Ų6650.4 Ų50.468%0.6826%0.258SS*.THydrogen-bonded Turntrans99.77.3175.700000115.3L41 K42 N43L41-G45 PolarHBondContact O-N 2.98Å; K42-G45 WeakPolarHBondContact O-CA 3.29Å; K42-G45 PolarHBondContact O-N 3.38Å; N43-G45 PolarHBondContact O-N 3.12Å
46Y98.4Very high98Very high28 Ų2850 Ų5011%0.1127%0.265CS..  trans-69.4144.9173-62-74000111.2L15 A18 I21 L41 L136L15-Y46 WeakPolarHBondContact O-CE1 3.5Å; L15-Y46 PolarHBondContact O-OH 3.45Å; A18-Y46 HydrophobicContact CB-CD1 4.4Å; A18-Y46 HydrophobicContact CB-CE1 3.98Å; A18-Y46 WeakPolarHBondContact O-CD1 3.06Å; A18-Y46 VanDerWaalsContact O-CE1 3.27Å; A18-Y46 WeakPolarHBondContact O-CE1 3.42Å; I21-Y46 HydrophobicContact CD1-CD1 3.74Å; I21-Y46 HydrophobicContact CD1-CD2 3.93Å; I21-Y46 HydrophobicContact CD1-CE1 4.14Å; I21-Y46 HydrophobicContact CD1-CE2 4.32Å; I21-Y46 HydrophobicContact CD1-CG 3.64Å; I21-Y46 HydrophobicContact CG1-CD1 4.19Å; I21-Y46 HydrophobicContact CG1-CG 4.28Å; L41-Y46 HydrophobicContact CB-CD2 4.05Å; L41-Y46 HydrophobicContact CD2-CD2 3.8Å; L41-Y46 HydrophobicContact CD2-CE2 3.89Å; L41-Y46 VanDerWaalsContact O-CD2 3.31Å; L41-Y46 WeakPolarHBondContact O-CD2 3.5Å; L41-Y46 PolarHBondContact O-N 3.35Å; Y46-L136 HydrophobicContact CE2-CD1 4.25Å; Y46-L136 HydrophobicContact CE2-CD2 4.4Å
47K98.6Very high98Very high96 Ų9649.1 Ų49.142%0.41728%0.282SS..EExtended strand (participates in β ladder)trans-81.8127.8166.1-172.4174.3-174.7-178.40108.8K19 V20 I21 Y49 E74K19-K47 PolarHBondContact O-N 2.95Å; V20-K47 WeakPolarHBondContact CA-O 3.23Å; V20-K47 HydrophobicContact CG2-CB 4.39Å; I21-K47 PolarHBondContact N-O 2.87Å; K47-Y49 HydrophobicContact CD-CE2 4.3Å; K47-Y49 WeakPolarHBondContact CE-OH 3.48Å; K47-Y49 HydrophobicContact CG-CE2 4.26Å; K47-E74 WeakPolarHBondContact CD-OE1 3.37Å; K47-E74 WeakPolarHBondContact CE-OE1 3.43Å; K47-E74 IonicContact NZ-OE1 4Å; K47-E74 PolarHBondContact NZ-OE1 3.46Å; K47-E74 IonicContact NZ-OE2 2.75Å; K47-E74 PolarHBondContact NZ-OE2 3.48Å
48L98.7Very high98Very high9 Ų953.6 Ų53.65%0.04730%0.303CS..EExtended strand (participates in β ladder)trans-115.3145.2-174.5-56.9-175.4000112.4I21 A38 L41 K42 I63I21-L48 HydrophobicContact CB-CD2 3.67Å; I21-L48 HydrophobicContact CG1-CD2 4.42Å; I21-L48 HydrophobicContact CG2-CD2 4.37Å; I21-L48 WeakPolarHBondContact O-CA 3.24Å; A38-L48 HydrophobicContact CB-CD1 4.17Å; A38-L48 WeakPolarHBondContact O-CD1 3.43Å; L41-L48 HydrophobicContact CB-CD1 4Å; L41-L48 HydrophobicContact CB-CD2 3.99Å; L41-L48 HydrophobicContact CD1-CD2 4.37Å; K42-L48 HydrophobicContact CB-CD1 3.99Å; L48-I63 HydrophobicContact CB-CD1 4.19Å; L48-I63 HydrophobicContact CB-CG1 4.11Å; L48-I63 HydrophobicContact CB-CG2 3.74Å; L48-I63 HydrophobicContact CD1-CD1 3.64Å; L48-I63 HydrophobicContact CD1-CG1 4.25Å
49Y98.8Very high98Very high23 Ų2360.7 Ų60.79%0.0933%0.334CS..EExtended strand (participates in β ladder)trans-126.7126.9163.3-71.8-90.6000109.1V20 I21 A22 V23 K47 P64 V72 P73 E74V20-Y49 HydrophobicContact CG1-CD2 4Å; V20-Y49 HydrophobicContact CG1-CE2 4.26Å; I21-Y49 PolarHBondContact O-N 2.73Å; I21-Y49 VanDerWaalsContact O-N 3.07Å; A22-Y49 CarbonylContact C-O 3.49Å; A22-Y49 VanDerWaalsContact CA-O 3.31Å; A22-Y49 WeakPolarHBondContact CA-O 3.31Å; V23-Y49 PolarHBondContact N-O 2.93Å; K47-Y49 HydrophobicContact CD-CE2 4.3Å; K47-Y49 WeakPolarHBondContact CE-OH 3.48Å; K47-Y49 HydrophobicContact CG-CE2 4.26Å; Y49-P64 HydrophobicContact CD1-CB 4.32Å; Y49-P64 HydrophobicContact CD1-CG 3.61Å; Y49-P64 HydrophobicContact CE1-CB 4.38Å; Y49-P64 HydrophobicContact CE1-CG 3.61Å; Y49-P64 HydrophobicContact CG-CG 4.43Å; Y49-V72 HydrophobicContact CD1-CG1 4.28Å; Y49-V72 HydrophobicContact CD2-CG1 3.67Å; Y49-V72 HydrophobicContact CE2-CG1 4.16Å; Y49-V72 HydrophobicContact CG-CG1 3.76Å; Y49-V72 HydrophobicContact CG-CG2 4.42Å; Y49-P73 VanDerWaalsContact CE1-CD 3.49Å; Y49-P73 HydrophobicContact CE1-CG 3.72Å; Y49-E74 VanDerWaalsContact CE2-OE1 3.23Å; Y49-E74 WeakPolarHBondContact CE2-OE1 3.46Å; Y49-E74 PolarHBondContact OH-OE1 3.22Å
50G98.7Very high98Very high0 Ų058.8 Ų58.80%032%0.324CS..EExtended strand (participates in β ladder)trans-77.9142.3170.800000110.4P64 V65 V66G50-P64 PolarHBondContact N-O 3.37Å; G50-V65 CarbonylContact O-C 3.58Å; G50-V65 WeakPolarHBondContact O-CA 3.44Å; G50-V66 PolarHBondContact O-N 3.29Å
51V98.8Very high97.9Very high10 Ų1059.3 Ų59.36%0.06133%0.325CS..EExtended strand (participates in β ladder)trans-120.2105.6171.4-178.30000108.8A22 V23 V24 G25 V66 L69 V72A22-V51 HydrophobicContact CB-CG2 4.28Å; V23-V51 PolarHBondContact O-N 3.3Å; V24-V51 HydrophobicContact CG2-CB 4.09Å; V24-V51 HydrophobicContact CG2-CG1 4.43Å; V24-V51 HydrophobicContact CG2-CG2 4.43Å; G25-V51 PolarHBondContact N-O 3.49Å; V51-V66 WeakPolarHBondContact CA-O 3.43Å; V51-V66 HydrophobicContact CG2-CG2 4.03Å; V51-L69 HydrophobicContact CG2-CD2 4Å; V51-V72 HydrophobicContact CG2-CG2 4.37Å
52N98.2Very high97.9Very high31 Ų3165.1 Ų65.117%0.16636%0.356CS..  trans-158.8109.9177.6-176-14.9000109.7L26 K54 L55 A56 V65 V66L26-N52 PolarHBondContact O-ND2 3.22Å; N52-K54 PolarHBondContact O-N 3.32Å; N52-K54 WeakPolarHBondContact OD1-CB 3.49Å; N52-K54 PolarHBondContact OD1-N 3.18Å; N52-L55 HydrophobicContact CB-CB 4.36Å; N52-L55 CarbonylContact O-C 3.35Å; N52-L55 PolarHBondContact O-N 3.07Å; N52-A56 PolarHBondContact O-N 3.45Å; N52-A56 VanDerWaalsContact O-N 3.11Å; N52-V65 HydrophobicContact CB-CG1 4.1Å; N52-V66 PolarHBondContact N-O 2.68Å
53P97.5Very high98Very high85 Ų8562.6 Ų62.655%0.55235%0.346SS*.G310 helixtrans-52.2-33179.7-28.333.4000114.4L55 E67P53-L55 PolarHBondContact O-N 2.91Å; P53-E67 HydrophobicContact CB-CG 4.01Å; P53-E67 VanDerWaalsContact CD-O 3.3Å; P53-E67 WeakPolarHBondContact CD-O 3.38Å; P53-E67 HydrophobicContact CG-CG 4.17Å; P53-E67 WeakPolarHBondContact CG-O 3.41Å
54K97.9Very high98.1Very high187 Ų18759.4 Ų59.481%0.81333%0.331SS*.G310 helixtrans-71.8-20.8-178.2-60.2-174.4178.3-174.60113.5N52N52-K54 PolarHBondContact O-N 3.32Å; N52-K54 WeakPolarHBondContact OD1-CB 3.49Å; N52-K54 PolarHBondContact OD1-N 3.18Å
55L98.3Very high98.2Very high13 Ų1354.8 Ų54.87%0.06831%0.313CS..G310 helixtrans-117.37.6-176.2-60.3177.8000111.6D28 N52 P53 G57 Q58 V60 V65D28-L55 HydrophobicContact CB-CD1 3.88Å; D28-L55 HydrophobicContact CB-CD2 4.4Å; N52-L55 HydrophobicContact CB-CB 4.36Å; N52-L55 CarbonylContact O-C 3.35Å; N52-L55 PolarHBondContact O-N 3.07Å; P53-L55 PolarHBondContact O-N 2.91Å; L55-G57 PolarHBondContact O-N 3.41Å; L55-Q58 VanDerWaalsContact O-CB 3.23Å; L55-Q58 WeakPolarHBondContact O-CB 3.44Å; L55-Q58 WeakPolarHBondContact O-CG 3.35Å; L55-Q58 PolarHBondContact O-N 3.26Å; L55-V60 HydrophobicContact CD1-CG2 3.96Å; L55-V65 HydrophobicContact CB-CB 4.39Å; L55-V65 HydrophobicContact CB-CG1 3.87Å; L55-V65 WeakPolarHBondContact O-CB 3.5Å
56A97.9Very high98.3Very high42 Ų4252.8 Ų52.835%0.34729%0.288SS..THydrogen-bonded Turntrans-55.5133.9-178.400000111.3N52 Q58 E67N52-A56 PolarHBondContact O-N 3.45Å; N52-A56 VanDerWaalsContact O-N 3.11Å; A56-Q58 VanDerWaalsContact C-N 3.3Å; A56-E67 HydrophobicContact CB-CB 3.94Å
57G98.2Very high98.3Very high79 Ų7957 Ų5781%0.81431%0.309SS*.THydrogen-bonded Turntrans84.6-4-17600000114.8L55 V65L55-G57 PolarHBondContact O-N 3.41Å; G57-V65 PolarHBondContact N-O 2.91Å
58Q98.4Very high98.2Very high102 Ų10255 Ų5548%0.47730%0.302SS..  trans-97.6177.4176.9-53.9-176.442.700112L55 A56 V65L55-Q58 VanDerWaalsContact O-CB 3.23Å; L55-Q58 WeakPolarHBondContact O-CB 3.44Å; L55-Q58 WeakPolarHBondContact O-CG 3.35Å; L55-Q58 PolarHBondContact O-N 3.26Å; A56-Q58 VanDerWaalsContact C-N 3.3Å; Q58-V65 PolarHBondContact O-N 2.97Å
59K98.4Very high98.2Very high150 Ų15054.7 Ų54.765%0.65230%0.301SS*.EExtended strand (participates in β ladder)trans-119137.2165.3-67.2-172.1179.2-174.30110.2I63K59-I63 CarbonylContact C-O 3.58Å; K59-I63 VanDerWaalsContact CA-O 3.23Å; K59-I63 WeakPolarHBondContact CA-O 2.79Å
60V98.3Very high98.2Very high9 Ų956.9 Ų56.96%0.05532%0.32CS..EExtended strand (participates in β ladder)trans-117.1116.5171.8172.90000107.6L26 S27 D28 Y35 L55 D62 I63 V65L26-V60 HydrophobicContact CD2-CB 3.97Å; L26-V60 HydrophobicContact CD2-CG1 4.23Å; L26-V60 HydrophobicContact CG-CB 4.45Å; L26-V60 HydrophobicContact CG-CG1 4.3Å; S27-V60 WeakPolarHBondContact O-CG1 3.34Å; D28-V60 HydrophobicContact CB-CG2 3.97Å; Y35-V60 HydrophobicContact CD2-CG1 3.67Å; Y35-V60 HydrophobicContact CE2-CG1 3.71Å; L55-V60 HydrophobicContact CD1-CG2 3.96Å; V60-D62 VanDerWaalsContact C-N 3.26Å; V60-D62 PolarHBondContact O-N 2.85Å; V60-I63 PolarHBondContact N-O 3.07Å; V60-I63 WeakPolarHBondContact O-CA 3.22Å; V60-I63 WeakPolarHBondContact O-CB 3.27Å; V60-I63 WeakPolarHBondContact O-CG1 3.4Å; V60-I63 PolarHBondContact O-N 2.92Å; V60-V65 HydrophobicContact CB-CG2 4.25Å; V60-V65 HydrophobicContact CG2-CG2 3.9Å
61N96.6Very high98.1Very high42 Ų4259.1 Ų59.123%0.22534%0.338CS..THydrogen-bonded Turntrans51.445.6-178.7-166.620.4000113Y35 D39 K42 I63Y35-N61 HydrophobicContact CE1-CB 4.41Å; Y35-N61 HydrophobicContact CE2-CB 3.84Å; Y35-N61 WeakPolarHBondContact OH-CB 3.46Å; D39-N61 PolarHBondContact OD1-ND2 2.62Å; K42-N61 PolarHBondContact NZ-ND2 2.97Å; K42-N61 PolarHBondContact NZ-O 3.17Å; K42-N61 PolarHBondContact NZ-OD1 3.33Å; N61-I63 PolarHBondContact O-N 3.35Å; N61-I63 VanDerWaalsContact O-N 3.16Å
62D97.6Very high98.1Very high122 Ų12259.4 Ų59.465%0.65234%0.34SS*.THydrogen-bonded Turntrans66.11.3-173.7-54.3-55.9000116.5K42 V60K42-D62 IonicContact NZ-OD2 3.78Å; V60-D62 VanDerWaalsContact C-N 3.26Å; V60-D62 PolarHBondContact O-N 2.85Å
63I98.6Very high98Very high5 Ų562.5 Ų62.53%0.02636%0.362CS..EExtended strand (participates in β ladder)trans-85.9120.1177.4-55.9167.2000108.9L26 A38 L48 K59 V60 N61L26-I63 HydrophobicContact CD2-CB 4.32Å; L26-I63 HydrophobicContact CD2-CD1 4.45Å; L26-I63 HydrophobicContact CD2-CG2 4.08Å; A38-I63 HydrophobicContact CB-CD1 3.76Å; L48-I63 HydrophobicContact CB-CD1 4.19Å; L48-I63 HydrophobicContact CB-CG1 4.11Å; L48-I63 HydrophobicContact CB-CG2 3.74Å; L48-I63 HydrophobicContact CD1-CD1 3.64Å; L48-I63 HydrophobicContact CD1-CG1 4.25Å; K59-I63 CarbonylContact C-O 3.58Å; K59-I63 VanDerWaalsContact CA-O 3.23Å; K59-I63 WeakPolarHBondContact CA-O 2.79Å; V60-I63 PolarHBondContact N-O 3.07Å; V60-I63 WeakPolarHBondContact O-CA 3.22Å; V60-I63 WeakPolarHBondContact O-CB 3.27Å; V60-I63 WeakPolarHBondContact O-CG1 3.4Å; V60-I63 PolarHBondContact O-N 2.92Å; N61-I63 PolarHBondContact O-N 3.35Å; N61-I63 VanDerWaalsContact O-N 3.16Å
64P98.7Very high98Very high47 Ų4762.1 Ų62.131%0.30535%0.353SS..EExtended strand (participates in β ladder)trans-64.8138.2173.728.2-34.3000111Y49 G50Y49-P64 HydrophobicContact CD1-CB 4.32Å; Y49-P64 HydrophobicContact CD1-CG 3.61Å; Y49-P64 HydrophobicContact CE1-CB 4.38Å; Y49-P64 HydrophobicContact CE1-CG 3.61Å; Y49-P64 HydrophobicContact CG-CG 4.43Å; G50-P64 PolarHBondContact N-O 3.37Å
65V98.8Very high97.9Very high4 Ų456.5 Ų56.52%0.02433%0.334CS..EExtended strand (participates in β ladder)trans-114.6130-178.5-172.50000111.1L26 G50 N52 L55 G57 Q58 V60L26-V65 HydrophobicContact CD2-CG2 4.06Å; G50-V65 CarbonylContact O-C 3.58Å; G50-V65 WeakPolarHBondContact O-CA 3.44Å; N52-V65 HydrophobicContact CB-CG1 4.1Å; L55-V65 HydrophobicContact CB-CB 4.39Å; L55-V65 HydrophobicContact CB-CG1 3.87Å; L55-V65 WeakPolarHBondContact O-CB 3.5Å; G57-V65 PolarHBondContact N-O 2.91Å; Q58-V65 PolarHBondContact O-N 2.97Å; V60-V65 HydrophobicContact CB-CG2 4.25Å; V60-V65 HydrophobicContact CG2-CG2 3.9Å
66V98.7Very high98Very high25 Ų2556 Ų5615%0.15233%0.331CS..EExtended strand (participates in β ladder)trans-115.4166.8177.3-59.70000110.9G50 V51 N52 N68 A71 V72G50-V66 PolarHBondContact O-N 3.29Å; V51-V66 WeakPolarHBondContact CA-O 3.43Å; V51-V66 HydrophobicContact CG2-CG2 4.03Å; N52-V66 PolarHBondContact N-O 2.68Å; V66-N68 WeakPolarHBondContact CG2-O 3.44Å; V66-A71 HydrophobicContact CB-CB 3.84Å; V66-A71 HydrophobicContact CG1-CB 4.4Å; V66-A71 HydrophobicContact CG2-CB 4.15Å; V66-V72 HydrophobicContact CG2-CG2 3.8Å
67E98Very high98Very high116 Ų11654.8 Ų54.854%0.54232%0.319SS..SBendtrans-71.9-46-175.6-177.9174.2-16500112.8P53 A56P53-E67 HydrophobicContact CB-CG 4.01Å; P53-E67 VanDerWaalsContact CD-O 3.3Å; P53-E67 WeakPolarHBondContact CD-O 3.38Å; P53-E67 HydrophobicContact CG-CG 4.17Å; P53-E67 WeakPolarHBondContact CG-O 3.41Å; A56-E67 HydrophobicContact CB-CB 3.94Å
68N98.1Very high98Very high53 Ų5351 Ų5128%0.28328%0.28SS..SBendtrans-144.1171.6-175.359.264.2000110.6V66 S70 A71V66-N68 WeakPolarHBondContact CG2-O 3.44Å; N68-S70 VanDerWaalsContact C-N 3.32Å; N68-S70 PolarHBondContact O-N 2.82Å; N68-S70 PolarHBondContact OD1-N 2.89Å; N68-A71 WeakPolarHBondContact O-CB 3.21Å; N68-A71 PolarHBondContact O-N 3.19Å; N68-A71 VanDerWaalsContact O-N 3.16Å; N68-A71 PolarHBondContact OD1-N 3.29Å
69L98.4Very high98.1Very high4 Ų446.2 Ų46.22%0.02126%0.258CS..G310 helixtrans-61.2-38.2-176.4-72.8168.5000113A22 V24 V51 A71 V72 I76 V79 D94 F95 T98A22-L69 HydrophobicContact CB-CD2 3.78Å; V24-L69 HydrophobicContact CG2-CD1 4.42Å; V24-L69 HydrophobicContact CG2-CD2 3.83Å; V24-L69 HydrophobicContact CG2-CG 4.24Å; V51-L69 HydrophobicContact CG2-CD2 4Å; L69-A71 PolarHBondContact O-N 3.08Å; L69-V72 WeakPolarHBondContact O-CB 3.44Å; L69-V72 WeakPolarHBondContact O-CG2 3.2Å; L69-V72 PolarHBondContact O-N 3.43Å; L69-V72 VanDerWaalsContact O-N 3.15Å; L69-I76 HydrophobicContact CD2-CD1 4.01Å; L69-V79 HydrophobicContact CD1-CG1 3.95Å; L69-V79 HydrophobicContact CD1-CG2 4.29Å; L69-V79 HydrophobicContact CD2-CB 4.45Å; L69-V79 HydrophobicContact CD2-CG1 3.81Å; L69-V79 HydrophobicContact CD2-CG2 3.75Å; L69-D94 HydrophobicContact CD1-CB 3.98Å; L69-F95 HydrophobicContact CD1-CB 4.37Å; L69-T98 HydrophobicContact CB-CG2 3.9Å
70S97.3Very high98.1Very high69 Ų6939 Ų3948%0.48323%0.227SC..G310 helixtrans-68.6-13179.4-550000113.9N68N68-S70 VanDerWaalsContact C-N 3.32Å; N68-S70 PolarHBondContact O-N 2.82Å; N68-S70 PolarHBondContact OD1-N 2.89Å
71A97.8Very high98.1Very high47 Ų4738.6 Ų38.639%0.38822%0.224SC..G310 helixtrans-87.7-4.3175.800000113.3V66 N68 L69V66-A71 HydrophobicContact CB-CB 3.84Å; V66-A71 HydrophobicContact CG1-CB 4.4Å; V66-A71 HydrophobicContact CG2-CB 4.15Å; N68-A71 WeakPolarHBondContact O-CB 3.21Å; N68-A71 PolarHBondContact O-N 3.19Å; N68-A71 VanDerWaalsContact O-N 3.16Å; N68-A71 PolarHBondContact OD1-N 3.29Å; L69-A71 PolarHBondContact O-N 3.08Å
72V98.2Very high98.2Very high15 Ų1538.6 Ų38.69%0.09122%0.222CC..  trans-69.5126.4172.1-1800000108.7A22 Y49 V51 V66 L69 E74 I76A22-V72 HydrophobicContact CB-CG2 4.44Å; Y49-V72 HydrophobicContact CD1-CG1 4.28Å; Y49-V72 HydrophobicContact CD2-CG1 3.67Å; Y49-V72 HydrophobicContact CE2-CG1 4.16Å; Y49-V72 HydrophobicContact CG-CG1 3.76Å; Y49-V72 HydrophobicContact CG-CG2 4.42Å; V51-V72 HydrophobicContact CG2-CG2 4.37Å; V66-V72 HydrophobicContact CG2-CG2 3.8Å; L69-V72 WeakPolarHBondContact O-CB 3.44Å; L69-V72 WeakPolarHBondContact O-CG2 3.2Å; L69-V72 PolarHBondContact O-N 3.43Å; L69-V72 VanDerWaalsContact O-N 3.15Å; V72-E74 PolarHBondContact O-N 3.22Å; V72-I76 HydrophobicContact CB-CD1 3.96Å; V72-I76 HydrophobicContact CB-CG1 4.14Å; V72-I76 HydrophobicContact CG1-CD1 4.25Å; V72-I76 HydrophobicContact CG1-CG1 3.87Å; V72-I76 HydrophobicContact CG2-CD1 3.95Å; V72-I76 HydrophobicContact CG2-CG1 4.41Å
73P97Very high98.2Very high97 Ų9737.6 Ų37.663%0.6321%0.209SC*.SBendtrans-80.77.4-170.633.9-38.1000114.3Y49Y49-P73 VanDerWaalsContact CE1-CD 3.49Å; Y49-P73 HydrophobicContact CE1-CG 3.72Å
74E96.4Very high98.1Very high77 Ų7744.7 Ų44.736%0.3624%0.236SC..SBendtrans-141.4157.8-175.4-68.8176.6-61.400110.1K47 Y49 V72 I76K47-E74 WeakPolarHBondContact CD-OE1 3.37Å; K47-E74 WeakPolarHBondContact CE-OE1 3.43Å; K47-E74 IonicContact NZ-OE1 4Å; K47-E74 PolarHBondContact NZ-OE1 3.46Å; K47-E74 IonicContact NZ-OE2 2.75Å; K47-E74 PolarHBondContact NZ-OE2 3.48Å; Y49-E74 VanDerWaalsContact CE2-OE1 3.23Å; Y49-E74 WeakPolarHBondContact CE2-OE1 3.46Å; Y49-E74 PolarHBondContact OH-OE1 3.22Å; V72-E74 PolarHBondContact O-N 3.22Å; E74-I76 PolarHBondContact O-N 3.24Å
75T97.3Very high98.1Very high69 Ų6944.3 Ų44.342%0.42323%0.234SC..  trans-59.3128.1171.7-63.40000110.2V20 D99V20-T75 WeakPolarHBondContact CB-O 3.36Å; T75-D99 WeakPolarHBondContact CB-OD2 3.31Å; T75-D99 VanDerWaalsContact CG2-OD2 3.23Å; T75-D99 WeakPolarHBondContact CG2-OD2 3.44Å; T75-D99 PolarHBondContact OG1-OD2 3.09Å
76I98.7Very high98Very high2 Ų250.1 Ų50.11%0.0126%0.261CS..  trans-89.3129.9179.5-59.1160.8000108.9A22 L69 V72 E74 I78 V79 A100 K101A22-I76 HydrophobicContact CB-CD1 3.91Å; A22-I76 HydrophobicContact CB-CG1 4.14Å; A22-I76 HydrophobicContact CB-CG2 3.83Å; L69-I76 HydrophobicContact CD2-CD1 4.01Å; V72-I76 HydrophobicContact CB-CD1 3.96Å; V72-I76 HydrophobicContact CB-CG1 4.14Å; V72-I76 HydrophobicContact CG1-CD1 4.25Å; V72-I76 HydrophobicContact CG1-CG1 3.87Å; V72-I76 HydrophobicContact CG2-CD1 3.95Å; V72-I76 HydrophobicContact CG2-CG1 4.41Å; E74-I76 PolarHBondContact O-N 3.24Å; I76-I78 WeakPolarHBondContact CG2-O 3.31Å; I76-V79 HydrophobicContact CG2-CG2 3.73Å; I76-A100 HydrophobicContact CB-CB 3.93Å; I76-A100 HydrophobicContact CG2-CB 4.15Å; I76-A100 VanDerWaalsContact O-CA 3.24Å; I76-A100 WeakPolarHBondContact O-CA 3.43Å; I76-K101 PolarHBondContact O-N 2.94Å
77D98.8Very high98Very high16 Ų1652.1 Ų52.19%0.08627%0.268CS..SBendtrans-85.4-45.4172.6-61.4-64.1000110.8A18 K19 V20 K101 V102A18-D77 HydrophobicContact CB-CB 3.79Å; K19-D77 PolarHBondContact N-OD2 3.44Å; V20-D77 PolarHBondContact N-OD2 3.01Å; V20-D77 WeakPolarHBondContact O-CB 3.5Å; V20-D77 PolarHBondContact O-N 2.89Å; D77-K101 WeakPolarHBondContact O-CB 3.18Å; D77-K101 PolarHBondContact O-N 3.29Å; D77-K101 IonicContact OD1-NZ 2.63Å; D77-K101 PolarHBondContact OD1-NZ 3.19Å; D77-V102 PolarHBondContact O-N 2.79Å
78I98.9Very high98Very high1 Ų146.6 Ų46.61%0.00524%0.242CC..EExtended strand (participates in β ladder)trans-128.4131.7180-52.6179.7000110.2L15 A18 V20 I21 A22 I76 V102 W104L15-I78 HydrophobicContact CD2-CD1 4.13Å; A18-I78 HydrophobicContact CB-CD1 3.63Å; A18-I78 HydrophobicContact CB-CG1 3.84Å; V20-I78 PolarHBondContact O-N 3.47Å; I21-I78 CarbonylContact C-O 3.49Å; I21-I78 WeakPolarHBondContact CA-O 3.06Å; I21-I78 HydrophobicContact CD1-CD1 4.36Å; I21-I78 HydrophobicContact CG1-CB 4.14Å; I21-I78 HydrophobicContact CG2-CB 4.23Å; I21-I78 HydrophobicContact CG2-CG2 4.46Å; A22-I78 PolarHBondContact N-O 3.19Å; I76-I78 WeakPolarHBondContact CG2-O 3.31Å; I78-V102 HydrophobicContact CB-CB 4.43Å; I78-V102 HydrophobicContact CG1-CB 4.06Å; I78-V102 HydrophobicContact CG1-CG2 4.31Å; I78-V102 HydrophobicContact CG2-CB 4.35Å; I78-V102 HydrophobicContact CG2-CG1 4.47Å; I78-W104 HydrophobicContact CG2-CB 3.85Å
79V98.9Very high98Very high0 Ų044.8 Ų44.80%023%0.233CC..EExtended strand (participates in β ladder)trans-98104.5165.21770000108.1A22 V24 L69 I76 I81 F95 A100 V102 W104A22-V79 HydrophobicContact CB-CG2 4.47Å; A22-V79 CarbonylContact O-C 3.57Å; V24-V79 HydrophobicContact CG2-CG1 3.62Å; L69-V79 HydrophobicContact CD1-CG1 3.95Å; L69-V79 HydrophobicContact CD1-CG2 4.29Å; L69-V79 HydrophobicContact CD2-CB 4.45Å; L69-V79 HydrophobicContact CD2-CG1 3.81Å; L69-V79 HydrophobicContact CD2-CG2 3.75Å; I76-V79 HydrophobicContact CG2-CG2 3.73Å; V79-I81 HydrophobicContact CG1-CD1 4.14Å; V79-I81 HydrophobicContact CG1-CG1 3.8Å; V79-F95 HydrophobicContact CB-CD2 3.89Å; V79-F95 HydrophobicContact CB-CE2 4.19Å; V79-F95 HydrophobicContact CG1-CD2 4.48Å; V79-F95 HydrophobicContact CG2-CD2 3.62Å; V79-F95 HydrophobicContact CG2-CE2 3.94Å; V79-A100 HydrophobicContact CG2-CB 3.8Å; V79-V102 PolarHBondContact N-O 3.1Å; V79-W104 WeakPolarHBondContact O-CA 3.48Å; V79-W104 PolarHBondContact O-N 3.09Å
80D98.9Very high98Very high0 Ų047 Ų470%025%0.252CS..EExtended strand (participates in β ladder)trans-95.4116.8-178.3-174.225.8000111.1I21 A22 V23 V24 F82 Q106I21-D80 HydrophobicContact CG2-CB 3.79Å; A22-D80 PolarHBondContact O-N 2.96Å; V23-D80 CarbonylContact C-O 3.59Å; V23-D80 WeakPolarHBondContact CA-O 3.4Å; V24-D80 PolarHBondContact N-O 2.93Å; D80-F82 VanDerWaalsContact OD2-CE2 3.31Å; D80-F82 WeakPolarHBondContact OD2-CE2 3.25Å; D80-Q106 WeakPolarHBondContact OD1-CG 3.49Å; D80-Q106 PolarHBondContact OD1-NE2 2.74Å; D80-Q106 PolarHBondContact OD2-NE2 3.1Å
81I98.9Very high98.1Very high0 Ų044.3 Ų44.30%023%0.233CC..EExtended strand (participates in β ladder)trans-115.9124.3-160.3-52.5160.2000111.2V24 V79 R83 L88 V91 F103 W104 Q106 L109V24-I81 HydrophobicContact CB-CB 4.5Å; V24-I81 HydrophobicContact CB-CG1 4.26Å; V24-I81 HydrophobicContact CB-CG2 4.34Å; V24-I81 HydrophobicContact CG1-CG2 4.38Å; V24-I81 HydrophobicContact CG2-CG1 4.46Å; V79-I81 HydrophobicContact CG1-CD1 4.14Å; V79-I81 HydrophobicContact CG1-CG1 3.8Å; I81-R83 HydrophobicContact CG2-CB 3.98Å; I81-R83 HydrophobicContact CG2-CG 4.48Å; I81-L88 HydrophobicContact CB-CD2 4.34Å; I81-L88 HydrophobicContact CD1-CD2 4.29Å; I81-L88 HydrophobicContact CG2-CD2 3.61Å; I81-V91 HydrophobicContact CD1-CG1 3.62Å; I81-V91 HydrophobicContact CG1-CG1 3.92Å; I81-V91 HydrophobicContact CG2-CG1 4.3Å; I81-V91 HydrophobicContact CG2-CG2 4.39Å; I81-F103 HydrophobicContact CD1-CD1 3.89Å; I81-F103 HydrophobicContact CD1-CD2 3.75Å; I81-F103 HydrophobicContact CD1-CE1 3.49Å; I81-F103 VanDerWaalsContact CD1-CE1 3.49Å; I81-F103 HydrophobicContact CD1-CE2 3.34Å; I81-F103 HydrophobicContact CD1-CG 4.02Å; I81-F103 HydrophobicContact CD1-CZ 3.21Å; I81-W104 WeakPolarHBondContact CB-O 3.48Å; I81-W104 PolarHBondContact N-O 2.82Å; I81-Q106 WeakPolarHBondContact O-CB 3.27Å; I81-Q106 WeakPolarHBondContact O-CG 3.45Å; I81-Q106 PolarHBondContact O-N 3.21Å; I81-Q106 VanDerWaalsContact O-N 3.12Å; I81-L109 WeakPolarHBondContact O-CD1 3.2Å
82F98.4Very high98.1Very high41 Ų4142.1 Ų42.118%0.1821%0.214CC..  trans-111.911.6176-69.3-90.9000113.4V23 V24 T33 S34 I37 D80 Q106V23-F82 HydrophobicContact CG1-CD2 3.83Å; V23-F82 HydrophobicContact CG1-CE2 3.81Å; V24-F82 PolarHBondContact O-N 2.66Å; T33-F82 HydrophobicContact CG2-CE1 4.04Å; S34-F82 VanDerWaalsContact CB-CG 3.45Å; I37-F82 HydrophobicContact CB-CE1 4.32Å; I37-F82 HydrophobicContact CB-CZ 3.64Å; I37-F82 HydrophobicContact CG1-CE1 4.14Å; I37-F82 HydrophobicContact CG1-CZ 3.93Å; I37-F82 HydrophobicContact CG2-CE2 4.49Å; I37-F82 HydrophobicContact CG2-CZ 3.76Å; D80-F82 VanDerWaalsContact OD2-CE2 3.31Å; D80-F82 WeakPolarHBondContact OD2-CE2 3.25Å; F82-Q106 HydrophobicContact CD1-CB 4.22Å; F82-Q106 HydrophobicContact CD1-CG 3.99Å; F82-Q106 HydrophobicContact CD2-CG 4.26Å; F82-Q106 HydrophobicContact CE1-CB 4.1Å; F82-Q106 HydrophobicContact CE1-CG 3.57Å; F82-Q106 HydrophobicContact CE2-CG 3.87Å; F82-Q106 HydrophobicContact CG-CG 4.31Å; F82-Q106 HydrophobicContact CZ-CB 4.5Å; F82-Q106 HydrophobicContact CZ-CG 3.5Å; F82-Q106 VanDerWaalsContact CZ-CG 3.5Å
83R96.9Very high98.1Very high102 Ų10246.3 Ų46.339%0.38523%0.233SC..SBendtrans-81140.7175.6-69.6-67-53.2-173.70.2110.3V24 I81 F87 L109V24-R83 HydrophobicContact CG1-CG 3.91Å; I81-R83 HydrophobicContact CG2-CB 3.98Å; I81-R83 HydrophobicContact CG2-CG 4.48Å; R83-F87 HydrophobicContact CB-CB 4.22Å; R83-F87 VanDerWaalsContact NH2-CZ 3.28Å; R83-L109 VanDerWaalsContact O-CD1 3.24Å; R83-L109 WeakPolarHBondContact O-CD1 3.49Å; R83-L109 WeakPolarHBondContact O-CD2 3.34Å
84R97.3Very high98.2Very high154 Ų15444.2 Ų44.258%0.58122%0.217SC*.  trans-51.7148.8177.2-62.9-169.2-63.2-106.85.4111.6E86 F87R84-E86 HydrophobicContact CB-CG 4.19Å; R84-E86 IonicContact CZ-OE1 3.19Å; R84-E86 IonicContact NE-OE1 2.77Å; R84-E86 PolarHBondContact NE-OE1 3.3Å; R84-E86 IonicContact NH2-OE1 2.74Å; R84-E86 PolarHBondContact NH2-OE1 2.72Å; R84-E86 PolarHBondContact O-N 2.83Å; R84-F87 HydrophobicContact CB-CD2 4Å; R84-F87 HydrophobicContact CB-CE2 4.24Å; R84-F87 PolarHBondContact O-N 2.92Å
85S98Very high98.3Very high39 Ų3940.6 Ų40.627%0.27320%0.2SC..G310 helixtrans-47.5-38.5-177-620000114.7F87 L88 C110S85-F87 PolarHBondContact O-N 3.17Å; S85-F87 VanDerWaalsContact O-N 3.09Å; S85-L88 WeakPolarHBondContact O-CB 3.46Å; S85-L88 PolarHBondContact O-N 3.39Å; S85-C110 WeakPolarHBondContact CB-O 3.36Å; S85-C110 PolarHBondContact OG-N 3.09Å; S85-C110 VanDerWaalsContact OG-N 3.16Å; S85-C110 PolarHBondContact OG-O 2.86Å
86E97.7Very high98.3Very high126 Ų12639.8 Ų39.859%0.58919%0.192SC*.G310 helixtrans-59.4-18.4177.369.2-170.8171.100114.3R84R84-E86 HydrophobicContact CB-CG 4.19Å; R84-E86 IonicContact CZ-OE1 3.19Å; R84-E86 IonicContact NE-OE1 2.77Å; R84-E86 PolarHBondContact NE-OE1 3.3Å; R84-E86 IonicContact NH2-OE1 2.74Å; R84-E86 PolarHBondContact NH2-OE1 2.72Å; R84-E86 PolarHBondContact O-N 2.83Å
87F98Very high98.3Very high67 Ų6745.9 Ų45.929%0.29422%0.219SC..G310 helixtrans-102-5.3177.5-58.1-68.8000113.6R83 R84 S85 P89 A90 V91R83-F87 HydrophobicContact CB-CB 4.22Å; R83-F87 VanDerWaalsContact NH2-CZ 3.28Å; R84-F87 HydrophobicContact CB-CD2 4Å; R84-F87 HydrophobicContact CB-CE2 4.24Å; R84-F87 PolarHBondContact O-N 2.92Å; S85-F87 PolarHBondContact O-N 3.17Å; S85-F87 VanDerWaalsContact O-N 3.09Å; F87-P89 VanDerWaalsContact C-CD 3.49Å; F87-A90 PolarHBondContact O-N 2.94Å; F87-V91 WeakPolarHBondContact O-CG2 3.35Å; F87-V91 PolarHBondContact O-N 3.42Å; F87-V91 VanDerWaalsContact O-N 3.08Å
88L98.4Very high98.2Very high0 Ų046 Ų460%022%0.22CC..Hα-helixtrans-61.3-35.3-179-66.4179.3000113.7I81 S85 A90 V91 A92 F103 A105 L109 A114I81-L88 HydrophobicContact CB-CD2 4.34Å; I81-L88 HydrophobicContact CD1-CD2 4.29Å; I81-L88 HydrophobicContact CG2-CD2 3.61Å; S85-L88 WeakPolarHBondContact O-CB 3.46Å; S85-L88 PolarHBondContact O-N 3.39Å; L88-A90 PolarHBondContact O-N 3.19Å; L88-V91 PolarHBondContact O-N 3.34Å; L88-A92 WeakPolarHBondContact O-CB 3.23Å; L88-A92 PolarHBondContact O-N 3.13Å; L88-F103 HydrophobicContact CB-CZ 4.41Å; L88-F103 HydrophobicContact CD2-CE1 4.38Å; L88-F103 HydrophobicContact CD2-CZ 4.14Å; L88-A105 HydrophobicContact CD1-CB 3.91Å; L88-A105 HydrophobicContact CD2-CB 4.1Å; L88-L109 HydrophobicContact CD1-CB 4.36Å; L88-A114 HydrophobicContact CB-CB 3.94Å
89P98.6Very high98Very high14 Ų1450.4 Ų50.49%0.09124%0.244CC..Hα-helixtrans-57.6-45.9173.2-27.737000112.7F87 V91 A92 E93 E113 M117F87-P89 VanDerWaalsContact C-CD 3.49Å; P89-V91 VanDerWaalsContact C-N 3.35Å; P89-V91 PolarHBondContact O-N 3.12Å; P89-A92 WeakPolarHBondContact O-CB 3.1Å; P89-A92 PolarHBondContact O-N 3.45Å; P89-A92 VanDerWaalsContact O-N 3.1Å; P89-E93 PolarHBondContact O-N 2.88Å; P89-E113 HydrophobicContact CB-CG 4.34Å; P89-E113 HydrophobicContact CG-CB 4.28Å; P89-E113 HydrophobicContact CG-CG 4.05Å; P89-E113 WeakPolarHBondContact CG-OE2 3.3Å; P89-M117 HydrophobicContact CB-SD 3.91Å
90A98.3Very high98Very high51 Ų5150.4 Ų50.442%0.42124%0.244SC..Hα-helixtrans-64.3-38.4176.500000112.4F87 L88 A92 E93 D94F87-A90 PolarHBondContact O-N 2.94Å; L88-A90 PolarHBondContact O-N 3.19Å; A90-A92 VanDerWaalsContact C-N 3.3Å; A90-A92 PolarHBondContact O-N 3.46Å; A90-E93 PolarHBondContact O-N 3.32Å; A90-D94 PolarHBondContact O-N 2.9Å; A90-D94 VanDerWaalsContact O-N 3.14Å
91V98.5Very high97.9Very high13 Ų1355.5 Ų55.58%0.07927%0.266CS..Hα-helixtrans-67.2-33.3174.3-177.70000111.1V24 I81 F87 L88 P89 D94 F95 F103V24-V91 HydrophobicContact CG1-CG1 4.3Å; V24-V91 HydrophobicContact CG1-CG2 4.16Å; V24-V91 HydrophobicContact CG2-CG1 4.43Å; I81-V91 HydrophobicContact CD1-CG1 3.62Å; I81-V91 HydrophobicContact CG1-CG1 3.92Å; I81-V91 HydrophobicContact CG2-CG1 4.3Å; I81-V91 HydrophobicContact CG2-CG2 4.39Å; F87-V91 WeakPolarHBondContact O-CG2 3.35Å; F87-V91 PolarHBondContact O-N 3.42Å; F87-V91 VanDerWaalsContact O-N 3.08Å; L88-V91 PolarHBondContact O-N 3.34Å; P89-V91 VanDerWaalsContact C-N 3.35Å; P89-V91 PolarHBondContact O-N 3.12Å; V91-D94 PolarHBondContact O-N 3.41Å; V91-F95 VanDerWaalsContact O-CB 3.29Å; V91-F95 WeakPolarHBondContact O-CB 3.4Å; V91-F95 PolarHBondContact O-N 2.9Å; V91-F103 HydrophobicContact CB-CE2 4.31Å; V91-F103 HydrophobicContact CG1-CE2 3.94Å; V91-F103 HydrophobicContact CG1-CZ 4.42Å
92A98.6Very high97.9Very high0 Ų055.8 Ų55.80%027%0.268CS..Hα-helixtrans-67-39.3174.800000111.7L88 P89 A90 D94 F95 L96 F103 A114 L118L88-A92 WeakPolarHBondContact O-CB 3.23Å; L88-A92 PolarHBondContact O-N 3.13Å; P89-A92 WeakPolarHBondContact O-CB 3.1Å; P89-A92 PolarHBondContact O-N 3.45Å; P89-A92 VanDerWaalsContact O-N 3.1Å; A90-A92 VanDerWaalsContact C-N 3.3Å; A90-A92 PolarHBondContact O-N 3.46Å; A92-D94 PolarHBondContact O-N 3.28Å; A92-F95 WeakPolarHBondContact O-CB 3.3Å; A92-F95 PolarHBondContact O-N 2.93Å; A92-L96 WeakPolarHBondContact O-CB 2.9Å; A92-L96 VanDerWaalsContact O-CG 3.24Å; A92-L96 WeakPolarHBondContact O-CG 3.3Å; A92-L96 PolarHBondContact O-N 3.38Å; A92-F103 HydrophobicContact CB-CE2 4.01Å; A92-F103 HydrophobicContact CB-CZ 4.39Å; A92-A114 HydrophobicContact CB-CB 4.16Å; A92-L118 HydrophobicContact CB-CD1 4.26Å; A92-L118 HydrophobicContact CB-CD2 4.07Å; A92-L118 HydrophobicContact CB-CG 3.98Å
93E98.4Very high98Very high103 Ų10353.9 Ų53.948%0.48126%0.259SS..Hα-helixtrans-59.7-45.3171.6-66.9177.2-173.400111.9P89 A90 L96 K97 M117P89-E93 PolarHBondContact O-N 2.88Å; A90-E93 PolarHBondContact O-N 3.32Å; E93-L96 PolarHBondContact O-N 3.14Å; E93-K97 WeakPolarHBondContact O-CG 3.47Å; E93-K97 PolarHBondContact O-N 3.43Å; E93-M117 HydrophobicContact CG-CE 3.46Å; E93-M117 VanDerWaalsContact CG-CE 3.46Å
94D98Very high98.1Very high54 Ų5449 Ų4929%0.28924%0.241SC..Hα-helixtrans-67.5-38177.6-75.5-13.5000112L69 A90 V91 A92 L96 K97L69-D94 HydrophobicContact CD1-CB 3.98Å; A90-D94 PolarHBondContact O-N 2.9Å; A90-D94 VanDerWaalsContact O-N 3.14Å; V91-D94 PolarHBondContact O-N 3.41Å; A92-D94 PolarHBondContact O-N 3.28Å; D94-L96 VanDerWaalsContact C-N 3.33Å; D94-L96 PolarHBondContact O-N 3.13Å; D94-K97 WeakPolarHBondContact O-CB 3.14Å; D94-K97 PolarHBondContact O-N 2.81Å; D94-K97 IonicContact OD1-NZ 2.79Å; D94-K97 PolarHBondContact OD1-NZ 2.96Å
95F98.6Very high98.1Very high1 Ų141.7 Ų41.70%0.00421%0.213CC..Hα-helixtrans-58.5-44.8173.2178.1-86.5000111.6L69 V79 V91 A92 K97 T98 A100 F103 L118 R123L69-F95 HydrophobicContact CD1-CB 4.37Å; V79-F95 HydrophobicContact CB-CD2 3.89Å; V79-F95 HydrophobicContact CB-CE2 4.19Å; V79-F95 HydrophobicContact CG1-CD2 4.48Å; V79-F95 HydrophobicContact CG2-CD2 3.62Å; V79-F95 HydrophobicContact CG2-CE2 3.94Å; V91-F95 VanDerWaalsContact O-CB 3.29Å; V91-F95 WeakPolarHBondContact O-CB 3.4Å; V91-F95 PolarHBondContact O-N 2.9Å; A92-F95 WeakPolarHBondContact O-CB 3.3Å; A92-F95 PolarHBondContact O-N 2.93Å; F95-K97 PolarHBondContact O-N 2.86Å; F95-T98 PolarHBondContact O-N 2.89Å; F95-T98 PolarHBondContact O-OG1 3.33Å; F95-A100 HydrophobicContact CD2-CB 3.83Å; F95-A100 HydrophobicContact CE2-CB 3.45Å; F95-A100 VanDerWaalsContact CE2-CB 3.45Å; F95-A100 HydrophobicContact CZ-CB 4.02Å; F95-A100 WeakPolarHBondContact CZ-O 3.39Å; F95-F103 HydrophobicContact CB-CD2 4.03Å; F95-F103 HydrophobicContact CB-CE2 4.42Å; F95-F103 HydrophobicContact CD1-CD2 4.48Å; F95-F103 HydrophobicContact CD2-CB 4.22Å; F95-F103 AromaticContact CD2-CD2 3.9Å; F95-F103 HydrophobicContact CD2-CD2 3.9Å; F95-F103 HydrophobicContact CE2-CB 3.96Å; F95-F103 HydrophobicContact CE2-CD2 4.5Å; F95-F103 AromaticContact CG-CD2 3.9Å; F95-F103 HydrophobicContact CG-CD2 3.9Å; F95-F103 HydrophobicContact CZ-CB 4.11Å; F95-L118 HydrophobicContact CD1-CD2 3.47Å; F95-L118 VanDerWaalsContact CD1-CD2 3.47Å; F95-L118 HydrophobicContact CE1-CD2 3.93Å; F95-L118 HydrophobicContact CG-CD2 4.31Å; F95-R123 HydrophobicContact CE1-CB 4.34Å; F95-R123 HydrophobicContact CE1-CG 4.29Å
96L98.3Very high98.1Very high52 Ų5240.1 Ų40.127%0.27220%0.202SC..Hα-helixtrans-65.3-20.8179.8-73.2168.4000113.7A92 E93 D94 T98 L118 Q121 R123A92-L96 WeakPolarHBondContact O-CB 2.9Å; A92-L96 VanDerWaalsContact O-CG 3.24Å; A92-L96 WeakPolarHBondContact O-CG 3.3Å; A92-L96 PolarHBondContact O-N 3.38Å; E93-L96 PolarHBondContact O-N 3.14Å; D94-L96 VanDerWaalsContact C-N 3.33Å; D94-L96 PolarHBondContact O-N 3.13Å; L96-T98 PolarHBondContact O-N 3.47Å; L96-L118 HydrophobicContact CD1-CD2 4.42Å; L96-L118 HydrophobicContact CD2-CD2 4.03Å; L96-L118 HydrophobicContact CG-CD2 3.95Å; L96-Q121 HydrophobicContact CD1-CG 3.92Å; L96-Q121 HydrophobicContact CD2-CB 3.58Å; L96-Q121 HydrophobicContact CD2-CG 3.84Å; L96-R123 HydrophobicContact CD2-CG 3.76Å
97K97.4Very high98.1Very high129 Ų12939.2 Ų39.256%0.56120%0.2SC*.THydrogen-bonded Turntrans-78.2-2.6172.5-62.4165.8-160.8160.70112.9E93 D94 F95E93-K97 WeakPolarHBondContact O-CG 3.47Å; E93-K97 PolarHBondContact O-N 3.43Å; D94-K97 WeakPolarHBondContact O-CB 3.14Å; D94-K97 PolarHBondContact O-N 2.81Å; D94-K97 IonicContact OD1-NZ 2.79Å; D94-K97 PolarHBondContact OD1-NZ 2.96Å; F95-K97 PolarHBondContact O-N 2.86Å
98T97.4Very high98.1Very high20 Ų2038.6 Ų38.612%0.12321%0.213CC..SBendtrans-118.9169.6179.773.20000112L69 F95 L96 A100 R123L69-T98 HydrophobicContact CB-CG2 3.9Å; F95-T98 PolarHBondContact O-N 2.89Å; F95-T98 PolarHBondContact O-OG1 3.33Å; L96-T98 PolarHBondContact O-N 3.47Å; T98-A100 PolarHBondContact O-N 3.33Å; T98-A100 WeakPolarHBondContact OG1-CB 3.35Å; T98-A100 PolarHBondContact OG1-N 3.35Å; T98-R123 PolarHBondContact O-NH1 3.32Å; T98-R123 PolarHBondContact O-NH2 3.06Å
99D95.3Very high98.1Very high93 Ų9339.7 Ų39.750%0.49722%0.218SC..  trans-85.612.8169.764.9-17.1000113T75T75-D99 WeakPolarHBondContact CB-OD2 3.31Å; T75-D99 VanDerWaalsContact CG2-OD2 3.23Å; T75-D99 WeakPolarHBondContact CG2-OD2 3.44Å; T75-D99 PolarHBondContact OG1-OD2 3.09Å
100A98.3Very high98Very high0 Ų040.6 Ų40.60%023%0.225CC..  trans-59139.2-176.100000113.3I76 V79 F95 T98 R123I76-A100 HydrophobicContact CB-CB 3.93Å; I76-A100 HydrophobicContact CG2-CB 4.15Å; I76-A100 VanDerWaalsContact O-CA 3.24Å; I76-A100 WeakPolarHBondContact O-CA 3.43Å; V79-A100 HydrophobicContact CG2-CB 3.8Å; F95-A100 HydrophobicContact CD2-CB 3.83Å; F95-A100 HydrophobicContact CE2-CB 3.45Å; F95-A100 VanDerWaalsContact CE2-CB 3.45Å; F95-A100 HydrophobicContact CZ-CB 4.02Å; F95-A100 WeakPolarHBondContact CZ-O 3.39Å; T98-A100 PolarHBondContact O-N 3.33Å; T98-A100 WeakPolarHBondContact OG1-CB 3.35Å; T98-A100 PolarHBondContact OG1-N 3.35Å; A100-R123 PolarHBondContact O-NE 2.9Å; A100-R123 PolarHBondContact O-NH2 3.46Å
101K97.6Very high98Very high107 Ų10738.9 Ų38.947%0.46521%0.21SC..  trans-86-53.8-172.1-58.1170-173157.90112.3I76 D77 D125I76-K101 PolarHBondContact O-N 2.94Å; D77-K101 WeakPolarHBondContact O-CB 3.18Å; D77-K101 PolarHBondContact O-N 3.29Å; D77-K101 IonicContact OD1-NZ 2.63Å; D77-K101 PolarHBondContact OD1-NZ 3.19Å; K101-D125 WeakPolarHBondContact O-CB 3.5Å
102V98.9Very high97.9Very high6 Ų641.4 Ų41.44%0.03622%0.221CC..EExtended strand (participates in β ladder)trans-111.6126.1-170.7-173.20000111.5Y14 D77 I78 V79 W104 D125 V127Y14-V102 HydrophobicContact CD1-CG2 3.71Å; Y14-V102 HydrophobicContact CD2-CG1 4.04Å; Y14-V102 HydrophobicContact CD2-CG2 4.23Å; Y14-V102 HydrophobicContact CE1-CG2 4.17Å; Y14-V102 HydrophobicContact CE2-CG1 4.4Å; Y14-V102 HydrophobicContact CG-CG1 4.35Å; Y14-V102 HydrophobicContact CG-CG2 3.76Å; D77-V102 PolarHBondContact O-N 2.79Å; I78-V102 HydrophobicContact CB-CB 4.43Å; I78-V102 HydrophobicContact CG1-CB 4.06Å; I78-V102 HydrophobicContact CG1-CG2 4.31Å; I78-V102 HydrophobicContact CG2-CB 4.35Å; I78-V102 HydrophobicContact CG2-CG1 4.47Å; V79-V102 PolarHBondContact N-O 3.1Å; V102-W104 HydrophobicContact CG1-CE3 4.37Å; V102-D125 WeakPolarHBondContact CA-O 3.43Å; V102-D125 HydrophobicContact CG2-CB 4.21Å; V102-V127 HydrophobicContact CG1-CG2 4.37Å
103F98.9Very high97.9Very high1 Ų147 Ų470%0.00425%0.247CC..EExtended strand (participates in β ladder)trans-93.7112.5169.9-175.3-82.4000109.2I81 L88 V91 A92 F95 A105 L118 D125 I126 V127 M128I81-F103 HydrophobicContact CD1-CD1 3.89Å; I81-F103 HydrophobicContact CD1-CD2 3.75Å; I81-F103 HydrophobicContact CD1-CE1 3.49Å; I81-F103 VanDerWaalsContact CD1-CE1 3.49Å; I81-F103 HydrophobicContact CD1-CE2 3.34Å; I81-F103 HydrophobicContact CD1-CG 4.02Å; I81-F103 HydrophobicContact CD1-CZ 3.21Å; L88-F103 HydrophobicContact CB-CZ 4.41Å; L88-F103 HydrophobicContact CD2-CE1 4.38Å; L88-F103 HydrophobicContact CD2-CZ 4.14Å; V91-F103 HydrophobicContact CB-CE2 4.31Å; V91-F103 HydrophobicContact CG1-CE2 3.94Å; V91-F103 HydrophobicContact CG1-CZ 4.42Å; A92-F103 HydrophobicContact CB-CE2 4.01Å; A92-F103 HydrophobicContact CB-CZ 4.39Å; F95-F103 HydrophobicContact CB-CD2 4.03Å; F95-F103 HydrophobicContact CB-CE2 4.42Å; F95-F103 HydrophobicContact CD1-CD2 4.48Å; F95-F103 HydrophobicContact CD2-CB 4.22Å; F95-F103 AromaticContact CD2-CD2 3.9Å; F95-F103 HydrophobicContact CD2-CD2 3.9Å; F95-F103 HydrophobicContact CE2-CB 3.96Å; F95-F103 HydrophobicContact CE2-CD2 4.5Å; F95-F103 AromaticContact CG-CD2 3.9Å; F95-F103 HydrophobicContact CG-CD2 3.9Å; F95-F103 HydrophobicContact CZ-CB 4.11Å; F103-A105 HydrophobicContact CE1-CB 4.36Å; F103-L118 HydrophobicContact CB-CD1 3.83Å; F103-L118 HydrophobicContact CD1-CD1 3.93Å; F103-L118 HydrophobicContact CD2-CD1 3.76Å; F103-L118 HydrophobicContact CE1-CD1 4.39Å; F103-L118 HydrophobicContact CE2-CD1 4.23Å; F103-L118 HydrophobicContact CG-CD1 3.58Å; F103-D125 PolarHBondContact N-O 3.48Å; F103-I126 HydrophobicContact CD1-CG2 4.19Å; F103-I126 CarbonylContact O-C 3.5Å; F103-I126 WeakPolarHBondContact O-CA 3.37Å; F103-V127 PolarHBondContact O-N 2.96Å; F103-M128 HydrophobicContact CD1-CE 4.5Å; F103-M128 HydrophobicContact CE1-CE 4.13Å
104W98.9Very high97.9Very high0 Ų042.1 Ų42.10%022%0.224CC..EExtended strand (participates in β ladder)trans-118.6105.2-175.7-165.7-59.5000111.5I11 L15 I78 V79 I81 V102 V127 R130 V132 E135I11-W104 HydrophobicContact CG2-CH2 3.55Å; I11-W104 HydrophobicContact CG2-CZ3 3.98Å; L15-W104 HydrophobicContact CD1-CH2 4.23Å; L15-W104 HydrophobicContact CD2-CH2 4.3Å; L15-W104 HydrophobicContact CD2-CZ3 4.13Å; L15-W104 HydrophobicContact CG-CH2 4.39Å; L15-W104 HydrophobicContact CG-CZ3 4.27Å; I78-W104 HydrophobicContact CG2-CB 3.85Å; V79-W104 WeakPolarHBondContact O-CA 3.48Å; V79-W104 PolarHBondContact O-N 3.09Å; I81-W104 WeakPolarHBondContact CB-O 3.48Å; I81-W104 PolarHBondContact N-O 2.82Å; V102-W104 HydrophobicContact CG1-CE3 4.37Å; W104-V127 CarbonylContact C-O 3.52Å; W104-V127 WeakPolarHBondContact CA-O 3.24Å; W104-V127 HydrophobicContact CD2-CB 3.74Å; W104-V127 HydrophobicContact CD2-CG1 3.7Å; W104-V127 HydrophobicContact CD2-CG2 4.29Å; W104-V127 HydrophobicContact CE3-CB 3.79Å; W104-V127 HydrophobicContact CE3-CG1 3.96Å; W104-V127 HydrophobicContact CE3-CG2 3.81Å; W104-V127 HydrophobicContact CG-CB 4.09Å; W104-V127 HydrophobicContact CG-CG1 4.28Å; W104-V127 HydrophobicContact CH2-CG1 4.15Å; W104-V127 HydrophobicContact CZ2-CG1 3.86Å; W104-V127 HydrophobicContact CZ3-CB 4.34Å; W104-V127 HydrophobicContact CZ3-CG1 4.18Å; W104-V127 HydrophobicContact CZ3-CG2 4.06Å; W104-R130 HydrophobicContact CZ2-CB 3.72Å; W104-R130 PolarHBondContact NE1-O 3.44Å; W104-V132 HydrophobicContact CD2-CG1 3.79Å; W104-V132 VanDerWaalsContact CE2-CG1 3.45Å; W104-V132 HydrophobicContact CE3-CG1 4.31Å; W104-V132 HydrophobicContact CG-CG1 4.19Å; W104-V132 HydrophobicContact CH2-CG1 4.18Å; W104-V132 HydrophobicContact CZ2-CB 4.41Å; W104-V132 HydrophobicContact CZ2-CG1 3.68Å; W104-V132 HydrophobicContact CZ3-CG1 4.48Å; W104-E135 HydrophobicContact CH2-CB 4.17Å; W104-E135 HydrophobicContact CH2-CG 3.9Å; W104-E135 HydrophobicContact CZ2-CB 4.42Å; W104-E135 HydrophobicContact CZ2-CG 3.83Å
105A98.7Very high97.9Very high0 Ų039.7 Ų39.70%021%0.211CC..EExtended strand (participates in β ladder)trans-88.4122.5169.900000110.4L88 F103 L109 V127 M128 D129L88-A105 HydrophobicContact CD1-CB 3.91Å; L88-A105 HydrophobicContact CD2-CB 4.1Å; F103-A105 HydrophobicContact CE1-CB 4.36Å; A105-L109 HydrophobicContact CB-CB 3.94Å; A105-V127 PolarHBondContact N-O 3.23Å; A105-M128 HydrophobicContact CB-CB 4.37Å; A105-M128 HydrophobicContact CB-CG 4.02Å; A105-M128 CarbonylContact O-C 3.58Å; A105-D129 PolarHBondContact O-N 3.1Å; A105-D129 VanDerWaalsContact O-N 3.15Å
106Q98.4Very high97.9Very high6 Ų645.1 Ų45.13%0.02824%0.237CC..PPolyproline II helixtrans-62.7170.2-175.9-78.9-82.8-30.200113.6D80 I81 F82 G108 L109 R130D80-Q106 WeakPolarHBondContact OD1-CG 3.49Å; D80-Q106 PolarHBondContact OD1-NE2 2.74Å; D80-Q106 PolarHBondContact OD2-NE2 3.1Å; I81-Q106 WeakPolarHBondContact O-CB 3.27Å; I81-Q106 WeakPolarHBondContact O-CG 3.45Å; I81-Q106 PolarHBondContact O-N 3.21Å; I81-Q106 VanDerWaalsContact O-N 3.12Å; F82-Q106 HydrophobicContact CD1-CB 4.22Å; F82-Q106 HydrophobicContact CD1-CG 3.99Å; F82-Q106 HydrophobicContact CD2-CG 4.26Å; F82-Q106 HydrophobicContact CE1-CB 4.1Å; F82-Q106 HydrophobicContact CE1-CG 3.57Å; F82-Q106 HydrophobicContact CE2-CG 3.87Å; F82-Q106 HydrophobicContact CG-CG 4.31Å; F82-Q106 HydrophobicContact CZ-CB 4.5Å; F82-Q106 HydrophobicContact CZ-CG 3.5Å; F82-Q106 VanDerWaalsContact CZ-CG 3.5Å; Q106-G108 PolarHBondContact O-N 3.31Å; Q106-L109 HydrophobicContact CB-CD1 4.11Å; Q106-L109 WeakPolarHBondContact O-CA 3.43Å; Q106-L109 WeakPolarHBondContact O-CB 3.43Å; Q106-L109 WeakPolarHBondContact O-CG 3.19Å; Q106-L109 PolarHBondContact O-N 3.48Å; Q106-R130 CarbonylContact C-O 3.48Å; Q106-R130 VanDerWaalsContact CA-O 3.3Å; Q106-R130 WeakPolarHBondContact CA-O 3.38Å
107L97.5Very high97.8Very high106 Ų10645 Ų4556%0.55524%0.235SC*.THydrogen-bonded Turntrans-49.2131.8179.3-171.871.2000112L109 D129 R130 C131L107-L109 VanDerWaalsContact C-N 3.3Å; L107-D129 WeakPolarHBondContact CD1-OD1 3.37Å; L107-R130 PolarHBondContact N-O 3.4Å; L107-C131 HydrophobicContact CB-CB 4.14Å
108G97.1Very high97.9Very high54 Ų5438.8 Ų38.856%0.55721%0.208SC*.THydrogen-bonded Turntrans82-1.1-174.800000115Q106 D129Q106-G108 PolarHBondContact O-N 3.31Å; G108-D129 WeakPolarHBondContact CA-OD1 3.43Å; G108-D129 PolarHBondContact N-OD1 3.29Å
109L98Very high97.9Very high23 Ų2342.1 Ų42.112%0.1222%0.222CC..  trans-112.9130.4-178.3-52176.6000111.4I81 R83 L88 A105 Q106 L107 D129I81-L109 WeakPolarHBondContact O-CD1 3.2Å; R83-L109 VanDerWaalsContact O-CD1 3.24Å; R83-L109 WeakPolarHBondContact O-CD1 3.49Å; R83-L109 WeakPolarHBondContact O-CD2 3.34Å; L88-L109 HydrophobicContact CD1-CB 4.36Å; A105-L109 HydrophobicContact CB-CB 3.94Å; Q106-L109 HydrophobicContact CB-CD1 4.11Å; Q106-L109 WeakPolarHBondContact O-CA 3.43Å; Q106-L109 WeakPolarHBondContact O-CB 3.43Å; Q106-L109 WeakPolarHBondContact O-CG 3.19Å; Q106-L109 PolarHBondContact O-N 3.48Å; L107-L109 VanDerWaalsContact C-N 3.3Å; L109-D129 PolarHBondContact O-N 3.03Å
110C97.7Very high98Very high33 Ų3341.5 Ų41.522%0.22323%0.23CC..  trans-165.2145.9-176.752.60000110.9M1 S85 M128M1-C110 HydrophobicContact CE-CB 3.91Å; M1-C110 WeakPolarHBondContact CE-SG 3.33Å; M1-C110 HydrophobicContact SD-CB 3.47Å; M1-C110 WeakPolarHBondContact SD-CB 3.47Å; M1-C110 VanDerWaalsContact SD-SG 3.63Å; S85-C110 WeakPolarHBondContact CB-O 3.36Å; S85-C110 PolarHBondContact OG-N 3.09Å; S85-C110 VanDerWaalsContact OG-N 3.16Å; S85-C110 PolarHBondContact OG-O 2.86Å; C110-M128 HydrophobicContact CB-CB 4.2Å; C110-M128 HydrophobicContact CB-SD 4.19Å
111S97.9Very high98Very high15 Ų1548 Ų4811%0.10526%0.26CS..  trans-153.4119.2177.7172.40000110.1A114 A115 M128S111-A114 PolarHBondContact O-N 3.31Å; S111-A114 PolarHBondContact OG-N 3.18Å; S111-A114 VanDerWaalsContact OG-N 3.14Å; S111-A115 PolarHBondContact O-N 3.39Å; S111-A115 VanDerWaalsContact O-N 3.14Å; S111-M128 PolarHBondContact N-SD 3.05Å; S111-M128 VanDerWaalsContact N-SD 3.39Å; S111-M128 VanDerWaalsContact O-CE 3.3Å; S111-M128 WeakPolarHBondContact O-CE 3.3Å
112E97Very high98Very high67 Ų6745.3 Ų45.331%0.31326%0.263SS..Hα-helixtrans-66.4-41.8177.2-169.6151.5-148.800110.9M1 S2 A114 A115 E116M1-E112 VanDerWaalsContact CA-OE2 3.29Å; M1-E112 WeakPolarHBondContact CA-OE2 3.46Å; M1-E112 HydrophobicContact CG-CB 4.1Å; S2-E112 VanDerWaalsContact CB-OE1 3.27Å; S2-E112 WeakPolarHBondContact CB-OE1 3.4Å; S2-E112 PolarHBondContact N-OE1 3.27Å; S2-E112 PolarHBondContact OG-OE1 3.17Å; E112-A114 PolarHBondContact O-N 2.94Å; E112-A115 WeakPolarHBondContact O-CB 3.46Å; E112-A115 PolarHBondContact O-N 2.99Å; E112-A115 VanDerWaalsContact O-N 3.13Å; E112-E116 WeakPolarHBondContact O-CG 3.44Å; E112-E116 PolarHBondContact O-N 3.12Å
113E97.7Very high97.9Very high118 Ų11848 Ų4855%0.55127%0.273SS*.Hα-helixtrans-57.7-46.7174.3179.8-179-17000112.1P89 A115 E116 M117P89-E113 HydrophobicContact CB-CG 4.34Å; P89-E113 HydrophobicContact CG-CB 4.28Å; P89-E113 HydrophobicContact CG-CG 4.05Å; P89-E113 WeakPolarHBondContact CG-OE2 3.3Å; E113-A115 VanDerWaalsContact C-N 3.29Å; E113-A115 PolarHBondContact O-N 3.44Å; E113-E116 PolarHBondContact O-N 2.89Å; E113-M117 HydrophobicContact CG-SD 4.03Å; E113-M117 WeakPolarHBondContact O-CG 3.45Å; E113-M117 PolarHBondContact O-N 3.12Å
114A98.3Very high97.8Very high0 Ų052.6 Ų52.60%030%0.298CS..Hα-helixtrans-62.6-38.9177.600000111.6L88 A92 S111 E112 L118 M128L88-A114 HydrophobicContact CB-CB 3.94Å; A92-A114 HydrophobicContact CB-CB 4.16Å; S111-A114 PolarHBondContact O-N 3.31Å; S111-A114 PolarHBondContact OG-N 3.18Å; S111-A114 VanDerWaalsContact OG-N 3.14Å; E112-A114 PolarHBondContact O-N 2.94Å; A114-L118 WeakPolarHBondContact O-CD1 3.43Å; A114-L118 VanDerWaalsContact O-CG 3.23Å; A114-L118 WeakPolarHBondContact O-CG 3.31Å; A114-L118 PolarHBondContact O-N 3.39Å; A114-L118 VanDerWaalsContact O-N 3.12Å; A114-M128 HydrophobicContact CB-CE 4.24Å
115A98.2Very high97.8Very high3 Ų355.4 Ų55.43%0.02531%0.313CS..Hα-helixtrans-64.9-45.1176.600000111.7F3 S111 E112 E113 L118 Q119 I126 M128F3-A115 HydrophobicContact CD2-CB 3.68Å; F3-A115 HydrophobicContact CE2-CB 4.23Å; F3-A115 HydrophobicContact CG-CB 4.26Å; S111-A115 PolarHBondContact O-N 3.39Å; S111-A115 VanDerWaalsContact O-N 3.14Å; E112-A115 WeakPolarHBondContact O-CB 3.46Å; E112-A115 PolarHBondContact O-N 2.99Å; E112-A115 VanDerWaalsContact O-N 3.13Å; E113-A115 VanDerWaalsContact C-N 3.29Å; E113-A115 PolarHBondContact O-N 3.44Å; A115-L118 PolarHBondContact O-N 2.79Å; A115-Q119 WeakPolarHBondContact O-CB 3.42Å; A115-Q119 VanDerWaalsContact O-CG 3.23Å; A115-Q119 WeakPolarHBondContact O-CG 3.32Å; A115-Q119 PolarHBondContact O-N 2.95Å; A115-I126 HydrophobicContact CB-CD1 4.39Å; A115-M128 HydrophobicContact CB-CE 4.1Å
116E97.7Very high97.8Very high115 Ų11555.5 Ų55.554%0.53731%0.313SS..Hα-helixtrans-61.6-44.3177.2-72.2174.7174.700111.8E112 E113 L118 Q119 A120E112-E116 WeakPolarHBondContact O-CG 3.44Å; E112-E116 PolarHBondContact O-N 3.12Å; E113-E116 PolarHBondContact O-N 2.89Å; E116-L118 PolarHBondContact O-N 3.15Å; E116-Q119 PolarHBondContact O-N 3.24Å; E116-A120 VanDerWaalsContact O-CB 3.25Å; E116-A120 WeakPolarHBondContact O-CB 3.48Å; E116-A120 PolarHBondContact O-N 3.14Å
117M98Very high97.8Very high48 Ų4855.2 Ų55.224%0.23631%0.312CS..Hα-helixtrans-58.4-46.3176.4-70.6168.974.300112P89 E93 E113 Q121P89-M117 HydrophobicContact CB-SD 3.91Å; E93-M117 HydrophobicContact CG-CE 3.46Å; E93-M117 VanDerWaalsContact CG-CE 3.46Å; E113-M117 HydrophobicContact CG-SD 4.03Å; E113-M117 WeakPolarHBondContact O-CG 3.45Å; E113-M117 PolarHBondContact O-N 3.12Å; M117-Q121 WeakPolarHBondContact O-CG 3.39Å
118L98.5Very high97.9Very high0 Ų050.3 Ų50.30%029%0.286CS..Hα-helixtrans-67.1-46.4179.7-69.2169.2000111.3A92 F95 L96 F103 A114 A115 E116 A120 Q121 G122 R123 I126A92-L118 HydrophobicContact CB-CD1 4.26Å; A92-L118 HydrophobicContact CB-CD2 4.07Å; A92-L118 HydrophobicContact CB-CG 3.98Å; F95-L118 HydrophobicContact CD1-CD2 3.47Å; F95-L118 VanDerWaalsContact CD1-CD2 3.47Å; F95-L118 HydrophobicContact CE1-CD2 3.93Å; F95-L118 HydrophobicContact CG-CD2 4.31Å; L96-L118 HydrophobicContact CD1-CD2 4.42Å; L96-L118 HydrophobicContact CD2-CD2 4.03Å; L96-L118 HydrophobicContact CG-CD2 3.95Å; F103-L118 HydrophobicContact CB-CD1 3.83Å; F103-L118 HydrophobicContact CD1-CD1 3.93Å; F103-L118 HydrophobicContact CD2-CD1 3.76Å; F103-L118 HydrophobicContact CE1-CD1 4.39Å; F103-L118 HydrophobicContact CE2-CD1 4.23Å; F103-L118 HydrophobicContact CG-CD1 3.58Å; A114-L118 WeakPolarHBondContact O-CD1 3.43Å; A114-L118 VanDerWaalsContact O-CG 3.23Å; A114-L118 WeakPolarHBondContact O-CG 3.31Å; A114-L118 PolarHBondContact O-N 3.39Å; A114-L118 VanDerWaalsContact O-N 3.12Å; A115-L118 PolarHBondContact O-N 2.79Å; E116-L118 PolarHBondContact O-N 3.15Å; L118-A120 VanDerWaalsContact C-N 3.35Å; L118-A120 PolarHBondContact O-N 3.01Å; L118-Q121 CarbonylContact O-C 3.58Å; L118-Q121 PolarHBondContact O-N 3.18Å; L118-G122 PolarHBondContact O-N 2.85Å; L118-R123 CarbonylContact C-O 3.56Å; L118-R123 HydrophobicContact CB-CB 4.15Å; L118-R123 HydrophobicContact CD2-CB 4.32Å; L118-R123 WeakPolarHBondContact O-CB 3.44Å; L118-R123 PolarHBondContact O-N 2.85Å; L118-I126 HydrophobicContact CB-CD1 3.66Å; L118-I126 HydrophobicContact CB-CG1 4.33Å; L118-I126 HydrophobicContact CD1-CD1 3.89Å; L118-I126 HydrophobicContact CD1-CG1 3.97Å; L118-I126 HydrophobicContact CG-CD1 4.43Å
119Q97.5Very high97.9Very high89 Ų8950.8 Ų50.842%0.41628%0.276SS..Hα-helixtrans-64.5-37.5179.8-72.9175.2-17.500112.4A115 E116 Q121 G122 I126A115-Q119 WeakPolarHBondContact O-CB 3.42Å; A115-Q119 VanDerWaalsContact O-CG 3.23Å; A115-Q119 WeakPolarHBondContact O-CG 3.32Å; A115-Q119 PolarHBondContact O-N 2.95Å; E116-Q119 PolarHBondContact O-N 3.24Å; Q119-Q121 PolarHBondContact O-N 2.84Å; Q119-G122 PolarHBondContact O-N 3.32Å; Q119-I126 HydrophobicContact CG-CD1 4.02Å
120A97.6Very high97.9Very high80 Ų8053.6 Ų53.666%0.66129%0.285SS*.Hα-helixtrans-60.9-24174.400000112.9E116 L118E116-A120 VanDerWaalsContact O-CB 3.25Å; E116-A120 WeakPolarHBondContact O-CB 3.48Å; E116-A120 PolarHBondContact O-N 3.14Å; L118-A120 VanDerWaalsContact C-N 3.35Å; L118-A120 PolarHBondContact O-N 3.01Å
121Q97.9Very high97.9Very high136 Ų13652.6 Ų52.664%0.63628%0.278SS*.THydrogen-bonded Turntrans-98.912.2174.6-58.1-57.9-47.600112.9L96 M117 L118 Q119 R123L96-Q121 HydrophobicContact CD1-CG 3.92Å; L96-Q121 HydrophobicContact CD2-CB 3.58Å; L96-Q121 HydrophobicContact CD2-CG 3.84Å; M117-Q121 WeakPolarHBondContact O-CG 3.39Å; L118-Q121 CarbonylContact O-C 3.58Å; L118-Q121 PolarHBondContact O-N 3.18Å; Q119-Q121 PolarHBondContact O-N 2.84Å; Q121-R123 VanDerWaalsContact C-N 3.26Å; Q121-R123 PolarHBondContact O-N 3.21Å
122G97.1Very high97.9Very high51 Ų5152 Ų5253%0.52627%0.274SS..THydrogen-bonded Turntrans7410.9179.500000114.8L118 Q119 N124L118-G122 PolarHBondContact O-N 2.85Å; Q119-G122 PolarHBondContact O-N 3.32Å; G122-N124 PolarHBondContact O-N 3.28Å; G122-N124 PolarHBondContact O-ND2 2.78Å
123R97.6Very high97.9Very high63 Ų6353.1 Ų53.124%0.23828%0.278CS..  trans-89.498.7176.5-57.8-65.4-99.1-91.7-5.5109.1F95 L96 T98 A100 L118 Q121 I126F95-R123 HydrophobicContact CE1-CB 4.34Å; F95-R123 HydrophobicContact CE1-CG 4.29Å; L96-R123 HydrophobicContact CD2-CG 3.76Å; T98-R123 PolarHBondContact O-NH1 3.32Å; T98-R123 PolarHBondContact O-NH2 3.06Å; A100-R123 PolarHBondContact O-NE 2.9Å; A100-R123 PolarHBondContact O-NH2 3.46Å; L118-R123 CarbonylContact C-O 3.56Å; L118-R123 HydrophobicContact CB-CB 4.15Å; L118-R123 HydrophobicContact CD2-CB 4.32Å; L118-R123 WeakPolarHBondContact O-CB 3.44Å; L118-R123 PolarHBondContact O-N 2.85Å; Q121-R123 VanDerWaalsContact C-N 3.26Å; Q121-R123 PolarHBondContact O-N 3.21Å; R123-I126 WeakPolarHBondContact O-CD1 3.49Å
124N97Very high97.9Very high98 Ų9851.2 Ų51.252%0.52427%0.271SS..  trans-103.2-12-173.8-65.3-66.7000114.2G122 I126G122-N124 PolarHBondContact O-N 3.28Å; G122-N124 PolarHBondContact O-ND2 2.78Å; N124-I126 PolarHBondContact O-N 3.29Å
125D98.5Very high97.9Very high59 Ų5951.4 Ų51.432%0.31627%0.271SS..  trans-79.776179.3-62.1-26.2000109.7Y14 K101 V102 F103Y14-D125 HydrophobicContact CE1-CB 4.1Å; Y14-D125 PolarHBondContact OH-OD1 2.99Å; K101-D125 WeakPolarHBondContact O-CB 3.5Å; V102-D125 WeakPolarHBondContact CA-O 3.43Å; V102-D125 HydrophobicContact CG2-CB 4.21Å; F103-D125 PolarHBondContact N-O 3.48Å
126I98.7Very high97.8Very high1 Ų151.4 Ų51.41%0.00527%0.271CS..EExtended strand (participates in β ladder)trans-118132.2-175.6-51.8171.4000108F3 P6 F103 A115 L118 Q119 R123 N124 M128F3-I126 HydrophobicContact CE1-CG2 4.35Å; F3-I126 HydrophobicContact CE2-CB 3.87Å; F3-I126 HydrophobicContact CE2-CD1 4.3Å; F3-I126 HydrophobicContact CE2-CG2 3.84Å; F3-I126 HydrophobicContact CZ-CB 3.72Å; F3-I126 HydrophobicContact CZ-CG2 3.57Å; P6-I126 WeakPolarHBondContact CD-O 3.29Å; F103-I126 HydrophobicContact CD1-CG2 4.19Å; F103-I126 CarbonylContact O-C 3.5Å; F103-I126 WeakPolarHBondContact O-CA 3.37Å; A115-I126 HydrophobicContact CB-CD1 4.39Å; L118-I126 HydrophobicContact CB-CD1 3.66Å; L118-I126 HydrophobicContact CB-CG1 4.33Å; L118-I126 HydrophobicContact CD1-CD1 3.89Å; L118-I126 HydrophobicContact CD1-CG1 3.97Å; L118-I126 HydrophobicContact CG-CD1 4.43Å; Q119-I126 HydrophobicContact CG-CD1 4.02Å; R123-I126 WeakPolarHBondContact O-CD1 3.49Å; N124-I126 PolarHBondContact O-N 3.29Å; I126-M128 HydrophobicContact CG2-CE 3.8Å; I126-M128 HydrophobicContact CG2-CG 4.12Å
127V98.7Very high97.7Very high0 Ų049.4 Ų49.40%026%0.264CS..EExtended strand (participates in β ladder)trans-126.8130171.7-178.10000108N5 I11 Y14 V102 F103 W104 A105 R130N5-V127 VanDerWaalsContact OD1-CA 3.31Å; N5-V127 WeakPolarHBondContact OD1-CA 3.23Å; I11-V127 HydrophobicContact CG1-CG2 4.37Å; Y14-V127 HydrophobicContact CD2-CG2 4.13Å; Y14-V127 HydrophobicContact CE2-CG2 4.07Å; V102-V127 HydrophobicContact CG1-CG2 4.37Å; F103-V127 PolarHBondContact O-N 2.96Å; W104-V127 CarbonylContact C-O 3.52Å; W104-V127 WeakPolarHBondContact CA-O 3.24Å; W104-V127 HydrophobicContact CD2-CB 3.74Å; W104-V127 HydrophobicContact CD2-CG1 3.7Å; W104-V127 HydrophobicContact CD2-CG2 4.29Å; W104-V127 HydrophobicContact CE3-CB 3.79Å; W104-V127 HydrophobicContact CE3-CG1 3.96Å; W104-V127 HydrophobicContact CE3-CG2 3.81Å; W104-V127 HydrophobicContact CG-CB 4.09Å; W104-V127 HydrophobicContact CG-CG1 4.28Å; W104-V127 HydrophobicContact CH2-CG1 4.15Å; W104-V127 HydrophobicContact CZ2-CG1 3.86Å; W104-V127 HydrophobicContact CZ3-CB 4.34Å; W104-V127 HydrophobicContact CZ3-CG1 4.18Å; W104-V127 HydrophobicContact CZ3-CG2 4.06Å; A105-V127 PolarHBondContact N-O 3.23Å; V127-R130 HydrophobicContact CG1-CB 3.69Å; V127-R130 HydrophobicContact CG1-CG 3.69Å
128M98.3Very high97.5Very high3 Ų351.2 Ų51.22%0.01527%0.27CS..  trans-132.5152.7177.4-65.7-173.2176.200110.6F3 N5 F103 A105 C110 S111 A114 A115 I126 R130F3-M128 HydrophobicContact CD1-CB 4.24Å; F3-M128 HydrophobicContact CD1-CG 4.31Å; F3-M128 HydrophobicContact CD1-SD 4.1Å; F3-M128 HydrophobicContact CE1-CB 3.96Å; F3-M128 HydrophobicContact CE1-CG 3.97Å; F3-M128 HydrophobicContact CE1-SD 4.29Å; N5-M128 PolarHBondContact ND2-O 3.47Å; N5-M128 PolarHBondContact OD1-N 2.99Å; N5-M128 PolarHBondContact OD1-O 3.15Å; F103-M128 HydrophobicContact CD1-CE 4.5Å; F103-M128 HydrophobicContact CE1-CE 4.13Å; A105-M128 HydrophobicContact CB-CB 4.37Å; A105-M128 HydrophobicContact CB-CG 4.02Å; A105-M128 CarbonylContact O-C 3.58Å; C110-M128 HydrophobicContact CB-CB 4.2Å; C110-M128 HydrophobicContact CB-SD 4.19Å; S111-M128 PolarHBondContact N-SD 3.05Å; S111-M128 VanDerWaalsContact N-SD 3.39Å; S111-M128 VanDerWaalsContact O-CE 3.3Å; S111-M128 WeakPolarHBondContact O-CE 3.3Å; A114-M128 HydrophobicContact CB-CE 4.24Å; A115-M128 HydrophobicContact CB-CE 4.1Å; I126-M128 HydrophobicContact CG2-CE 3.8Å; I126-M128 HydrophobicContact CG2-CG 4.12Å; M128-R130 VanDerWaalsContact C-N 3.29Å; M128-R130 PolarHBondContact O-N 3.33Å
129D97.8Very high97.1Very high65 Ų6553.8 Ų53.835%0.34828%0.282SS..SBendtrans53.246.5178.6-169.338.6000112.6A105 L107 G108 L109A105-D129 PolarHBondContact O-N 3.1Å; A105-D129 VanDerWaalsContact O-N 3.15Å; L107-D129 WeakPolarHBondContact CD1-OD1 3.37Å; G108-D129 WeakPolarHBondContact CA-OD1 3.43Å; G108-D129 PolarHBondContact N-OD1 3.29Å; L109-D129 PolarHBondContact O-N 3.03Å
130R98.1Very high96.4Very high81 Ų8153 Ų5331%0.30629%0.286SS..  trans-138.7140.9176.6-67-66-174.8-97.25110.8W104 Q106 L107 V127 M128 E135W104-R130 HydrophobicContact CZ2-CB 3.72Å; W104-R130 PolarHBondContact NE1-O 3.44Å; Q106-R130 CarbonylContact C-O 3.48Å; Q106-R130 VanDerWaalsContact CA-O 3.3Å; Q106-R130 WeakPolarHBondContact CA-O 3.38Å; L107-R130 PolarHBondContact N-O 3.4Å; V127-R130 HydrophobicContact CG1-CB 3.69Å; V127-R130 HydrophobicContact CG1-CG 3.69Å; M128-R130 VanDerWaalsContact C-N 3.29Å; M128-R130 PolarHBondContact O-N 3.33Å; R130-E135 HydrophobicContact CB-CG 4.45Å; R130-E135 WeakPolarHBondContact CD-OE1 3.18Å
131C98.2Very high95.4Very high13 Ų1355.8 Ų55.89%0.08829%0.29CS..  trans-99.5118.7175.2-178.50000110L107 K133 I134 E135L107-C131 HydrophobicContact CB-CB 4.14Å; C131-K133 PolarHBondContact O-N 3.23Å; C131-I134 HydrophobicContact CB-CB 4.08Å; C131-I134 HydrophobicContact CB-CD1 3.85Å; C131-I134 HydrophobicContact CB-CG1 3.88Å; C131-I134 WeakPolarHBondContact O-CB 3.47Å; C131-I134 PolarHBondContact O-N 2.74Å; C131-E135 PolarHBondContact O-N 3.21Å
132V97.8Very high93.4Very high1 Ų157.9 Ų57.91%0.00631%0.305CS..Hα-helixtrans-53-38.7179-650000113L15 I37 L41 W104 I134 E135 L136L15-V132 HydrophobicContact CD2-CG1 4.45Å; I37-V132 HydrophobicContact CG2-CG2 3.28Å; L41-V132 HydrophobicContact CD1-CG2 4.11Å; L41-V132 HydrophobicContact CD2-CB 4.3Å; L41-V132 HydrophobicContact CD2-CG2 3.89Å; L41-V132 HydrophobicContact CG-CG2 4.16Å; W104-V132 HydrophobicContact CD2-CG1 3.79Å; W104-V132 VanDerWaalsContact CE2-CG1 3.45Å; W104-V132 HydrophobicContact CE3-CG1 4.31Å; W104-V132 HydrophobicContact CG-CG1 4.19Å; W104-V132 HydrophobicContact CH2-CG1 4.18Å; W104-V132 HydrophobicContact CZ2-CB 4.41Å; W104-V132 HydrophobicContact CZ2-CG1 3.68Å; W104-V132 HydrophobicContact CZ3-CG1 4.48Å; V132-I134 PolarHBondContact O-N 3.36Å; V132-E135 PolarHBondContact O-N 3.34Å; V132-L136 WeakPolarHBondContact O-CB 3.47Å; V132-L136 VanDerWaalsContact O-CG 3.3Å; V132-L136 WeakPolarHBondContact O-CG 3.27Å; V132-L136 PolarHBondContact O-N 3.16Å
133K97Very high93.3Very high92 Ų9258.3 Ų58.340%0.429%0.294SS..Hα-helixtrans-61.6-42.6175.6173.5-175.6-179.3179.50112.1I37 V40 C131 E135 N137I37-K133 HydrophobicContact CD1-CB 3.53Å; I37-K133 HydrophobicContact CD1-CD 3.96Å; I37-K133 HydrophobicContact CD1-CG 4.38Å; V40-K133 HydrophobicContact CG1-CB 4.32Å; V40-K133 HydrophobicContact CG1-CG 4.17Å; V40-K133 HydrophobicContact CG2-CD 4.17Å; C131-K133 PolarHBondContact O-N 3.23Å; K133-E135 VanDerWaalsContact C-N 3.34Å; K133-N137 WeakPolarHBondContact O-CB 3.5Å; K133-N137 PolarHBondContact O-N 3.38Å
134I97.6Very high93Very high78 Ų7858 Ų5840%0.430%0.297SS..Hα-helixtrans-65.9-42.9178.2-66.5178.4000109.5C131 V132 N137 K138C131-I134 HydrophobicContact CB-CB 4.08Å; C131-I134 HydrophobicContact CB-CD1 3.85Å; C131-I134 HydrophobicContact CB-CG1 3.88Å; C131-I134 WeakPolarHBondContact O-CB 3.47Å; C131-I134 PolarHBondContact O-N 2.74Å; V132-I134 PolarHBondContact O-N 3.36Å; I134-N137 PolarHBondContact O-N 3.34Å; I134-K138 HydrophobicContact CG2-CD 4.44Å; I134-K138 WeakPolarHBondContact O-CG 3.45Å; I134-K138 PolarHBondContact O-N 3.01Å
135E97.7Very high92.8Very high3 Ų355.8 Ų55.81%0.01429%0.285CS..Hα-helixtrans-66.1-41.9179.4-59.7-49.1135.800112.2Q8 I11 F12 L15 W104 R130 C131 V132 K133 N137 K138 K139Q8-E135 PolarHBondContact NE2-OE2 2.77Å; I11-E135 HydrophobicContact CG2-CB 4.24Å; I11-E135 HydrophobicContact CG2-CG 4.07Å; F12-E135 VanDerWaalsContact CE1-O 3.32Å; F12-E135 WeakPolarHBondContact CE1-O 3.29Å; L15-E135 HydrophobicContact CD1-CB 3.73Å; W104-E135 HydrophobicContact CH2-CB 4.17Å; W104-E135 HydrophobicContact CH2-CG 3.9Å; W104-E135 HydrophobicContact CZ2-CB 4.42Å; W104-E135 HydrophobicContact CZ2-CG 3.83Å; R130-E135 HydrophobicContact CB-CG 4.45Å; R130-E135 WeakPolarHBondContact CD-OE1 3.18Å; C131-E135 PolarHBondContact O-N 3.21Å; V132-E135 PolarHBondContact O-N 3.34Å; K133-E135 VanDerWaalsContact C-N 3.34Å; E135-N137 VanDerWaalsContact C-N 3.34Å; E135-N137 PolarHBondContact O-N 3.46Å; E135-K138 PolarHBondContact O-N 3.39Å; E135-K138 IonicContact OE1-NZ 2.77Å; E135-K138 PolarHBondContact OE1-NZ 2.74Å; E135-K138 IonicContact OE2-NZ 3.21Å; E135-K138 PolarHBondContact OE2-NZ 3.17Å; E135-K139 WeakPolarHBondContact O-CB 3.17Å; E135-K139 PolarHBondContact O-N 2.87Å
136L96.4Very high92.5Very high3 Ų355.6 Ų55.62%0.01628%0.283CS..Hα-helixtrans-59.3-44.4171.4-73.5169.5000111.8L15 L41 Y44 Y46 V132 K138 K139 S140L15-L136 HydrophobicContact CB-CD2 4.17Å; L15-L136 HydrophobicContact CD1-CD2 4.11Å; L15-L136 HydrophobicContact CD1-CG 4.19Å; L15-L136 HydrophobicContact CD2-CD2 4.48Å; L15-L136 HydrophobicContact CG-CD2 4.49Å; L41-L136 HydrophobicContact CD2-CD1 3.85Å; Y44-L136 HydrophobicContact CD1-CD1 4.37Å; Y44-L136 HydrophobicContact CD1-CD2 4.2Å; Y44-L136 HydrophobicContact CD2-CD1 3.94Å; Y44-L136 HydrophobicContact CE1-CB 4.3Å; Y44-L136 HydrophobicContact CE1-CD2 4.15Å; Y44-L136 HydrophobicContact CE2-CB 4.22Å; Y44-L136 HydrophobicContact CE2-CD1 4.09Å; Y44-L136 HydrophobicContact CG-CD1 4.08Å; Y46-L136 HydrophobicContact CE2-CD1 4.25Å; Y46-L136 HydrophobicContact CE2-CD2 4.4Å; V132-L136 WeakPolarHBondContact O-CB 3.47Å; V132-L136 VanDerWaalsContact O-CG 3.3Å; V132-L136 WeakPolarHBondContact O-CG 3.27Å; V132-L136 PolarHBondContact O-N 3.16Å; L136-K138 PolarHBondContact O-N 2.9Å; L136-K139 WeakPolarHBondContact O-CB 3.49Å; L136-K139 PolarHBondContact O-N 2.97Å; L136-S140 PolarHBondContact O-N 3.34Å; L136-S140 PolarHBondContact O-OG 2.74Å
137N94.7Very high92.1Very high73 Ų7359 Ų5939%0.3930%0.3SS..Hα-helixtrans-64.3-39.3178.2-76-5.5000112.7K133 I134 E135 K139 S140 N141K133-N137 WeakPolarHBondContact O-CB 3.5Å; K133-N137 PolarHBondContact O-N 3.38Å; I134-N137 PolarHBondContact O-N 3.34Å; E135-N137 VanDerWaalsContact C-N 3.34Å; E135-N137 PolarHBondContact O-N 3.46Å; N137-K139 VanDerWaalsContact C-N 3.34Å; N137-S140 PolarHBondContact O-N 2.58Å; N137-N141 PolarHBondContact O-ND2 2.76Å
138K94.3Very high91.6Very high86 Ų8662.9 Ų62.937%0.37432%0.32SS..Hα-helixtrans-60.8-48174.9-71.8169.9-177.9167.70110.4F12 I134 E135 L136 S140 N141 D142F12-K138 HydrophobicContact CE1-CB 4.15Å; F12-K138 HydrophobicContact CZ-CB 3.87Å; I134-K138 HydrophobicContact CG2-CD 4.44Å; I134-K138 WeakPolarHBondContact O-CG 3.45Å; I134-K138 PolarHBondContact O-N 3.01Å; E135-K138 PolarHBondContact O-N 3.39Å; E135-K138 IonicContact OE1-NZ 2.77Å; E135-K138 PolarHBondContact OE1-NZ 2.74Å; E135-K138 IonicContact OE2-NZ 3.21Å; E135-K138 PolarHBondContact OE2-NZ 3.17Å; L136-K138 PolarHBondContact O-N 2.9Å; K138-S140 VanDerWaalsContact C-N 3.3Å; K138-S140 PolarHBondContact O-N 2.92Å; K138-N141 PolarHBondContact O-N 2.77Å; K138-D142 PolarHBondContact O-N 3.46Å
139K91Very high91.2Very high55 Ų5567.2 Ų67.224%0.23934%0.342CS..Hα-helixtrans-59.9-36.2179.9-175.4-176.6171.2-680113.6F12 D16 E135 L136 N137 N141F12-K139 HydrophobicContact CB-CD 4.12Å; F12-K139 HydrophobicContact CB-CG 4.39Å; F12-K139 HydrophobicContact CD1-CB 3.77Å; F12-K139 HydrophobicContact CD1-CD 4.19Å; F12-K139 HydrophobicContact CD1-CG 4.14Å; F12-K139 HydrophobicContact CD2-CB 4.34Å; F12-K139 HydrophobicContact CD2-CG 4.24Å; F12-K139 HydrophobicContact CE1-CB 3.63Å; F12-K139 HydrophobicContact CE1-CG 4.43Å; F12-K139 HydrophobicContact CE2-CB 4.25Å; F12-K139 HydrophobicContact CG-CB 4.12Å; F12-K139 HydrophobicContact CG-CD 4.16Å; F12-K139 HydrophobicContact CG-CG 4.03Å; F12-K139 HydrophobicContact CZ-CB 3.89Å; D16-K139 WeakPolarHBondContact OD1-CE 3.41Å; D16-K139 IonicContact OD1-NZ 2.68Å; D16-K139 PolarHBondContact OD1-NZ 3.41Å; D16-K139 WeakPolarHBondContact OD2-CE 3.48Å; D16-K139 IonicContact OD2-NZ 3.48Å; D16-K139 PolarHBondContact OD2-NZ 3.36Å; E135-K139 WeakPolarHBondContact O-CB 3.17Å; E135-K139 PolarHBondContact O-N 2.87Å; L136-K139 WeakPolarHBondContact O-CB 3.49Å; L136-K139 PolarHBondContact O-N 2.97Å; N137-K139 VanDerWaalsContact C-N 3.34Å; K139-N141 PolarHBondContact O-N 2.94Å
140S81.9Confident90.7Very high72 Ų7267.4 Ų67.450%0.50334%0.342SS..THydrogen-bonded Turntrans-73-10176.6-63.20000114.2Y44 L136 N137 K138Y44-S140 PolarHBondContact OH-OG 3.4Å; L136-S140 PolarHBondContact O-N 3.34Å; L136-S140 PolarHBondContact O-OG 2.74Å; N137-S140 PolarHBondContact O-N 2.58Å; K138-S140 VanDerWaalsContact C-N 3.3Å; K138-S140 PolarHBondContact O-N 2.92Å
141N76.6Confident90Very high139 Ų13966.3 Ų66.374%0.74335%0.345SS*.THydrogen-bonded Turntrans-107.6-0.5178.7-68.5-59.2000113.4N137 K138 K139N137-N141 PolarHBondContact O-ND2 2.76Å; K138-N141 PolarHBondContact O-N 2.77Å; K139-N141 PolarHBondContact O-N 2.94Å
142D57Low89.3Confident180 Ų18071.1 Ų71.196%0.96337%0.368SS*.  trans-88.30168.6-85.1-27.5000110.6F12 K138F12-D142 VanDerWaalsContact CE2-OD2 3.29Å; F12-D142 WeakPolarHBondContact CE2-OD2 3.4Å; K138-D142 PolarHBondContact O-N 3.46Å

Retrieved 142 of 142 residues in 33.1 ms (Link to these results)

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