A0A3Q0KTE5_SCHMA Loading...

Intraflagellar transport protein 22 homolog

AlphaFold DB , UniProt , Accession A0A3Q0KTE5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 186 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
1M62.1Low92.6Very high128 Ų12830.5 Ų30.563%0.63115%0.152SC*.  090.90-174.5-173.2-6200106.7R172 N176M1-R172 HydrophobicContact SD-CG 4.18Å; M1-R172 PolarHBondContact SD-NE 3.39Å; M1-N176 HydrophobicContact CE-CB 3.99Å; M1-N176 VanDerWaalsContact CE-CG 3.41Å; M1-N176 WeakPolarHBondContact CE-ND2 3.44Å; M1-N176 HydrophobicContact SD-CB 4.48Å; M1-N176 PolarHBondContact SD-ND2 3.07Å
2N82.3Confident92.8Very high103 Ų10333 Ų3355%0.55117%0.166SC*.  trans-127.811.9-160.8-62.111.9000113.5V58 E59N2-V58 CarbonylContact O-C 3.59Å; N2-V58 WeakPolarHBondContact O-CA 3.03Å; N2-V58 WeakPolarHBondContact O-CG2 3.32Å; N2-E59 WeakPolarHBondContact O-CB 3.13Å; N2-E59 PolarHBondContact O-N 2.87Å
3H92.9Very high93Very high79 Ų7937.7 Ų37.737%0.36619%0.187SC..EExtended strand (participates in β ladder)trans-106.1151.3178.577.9-98.7000111.7E59 H83 R172H3-E59 CarbonylContact C-O 3.45Å; H3-E59 WeakPolarHBondContact CA-O 3.2Å; H3-H83 AromaticContact CD2-CE1 3.77Å; H3-H83 AromaticContact NE2-CE1 3.47Å; H3-H83 PolarHBondContact NE2-CE1 2.74Å; H3-H83 AromaticContact NE2-NE2 3.94Å; H3-R172 PolarHBondContact CD2-NH1 3.1Å; H3-R172 PolarHBondContact NE2-NH1 3.08Å; H3-R172 VanDerWaalsContact NE2-NH1 3.11Å; H3-R172 PolarHBondContact O-NH1 3.3Å
4L96.5Very high93.1Very high1 Ų135 Ų351%0.00517%0.174CC..EExtended strand (participates in β ladder)trans-139.3107.7174.7-166.985.2000109.9L6 V58 E59 V60 E61 H83 V165 V168L4-L6 HydrophobicContact CD2-CD1 3.88Å; L4-L6 HydrophobicContact CD2-CD2 3.77Å; L4-L6 HydrophobicContact CD2-CG 3.77Å; L4-L6 HydrophobicContact CG-CD2 4.18Å; L4-L6 HydrophobicContact CG-CG 4.22Å; L4-V58 HydrophobicContact CB-CG2 3.89Å; L4-E59 PolarHBondContact N-O 2.86Å; L4-V60 HydrophobicContact CB-CG2 4.49Å; L4-V60 WeakPolarHBondContact O-CA 3.39Å; L4-E61 PolarHBondContact O-N 3.01Å; L4-H83 HydrophobicContact CD1-CB 3.59Å; L4-H83 HydrophobicContact CG-CB 4.15Å; L4-V165 HydrophobicContact CD2-CG1 3.77Å; L4-V168 HydrophobicContact CD1-CB 4.28Å; L4-V168 HydrophobicContact CD1-CG1 3.75Å; L4-V168 HydrophobicContact CD2-CB 4.26Å; L4-V168 HydrophobicContact CD2-CG1 4.34Å
5K97.8Very high93.2Very high17 Ų1733.5 Ų33.57%0.07417%0.171CC..EExtended strand (participates in β ladder)trans-80.4117.6170172.8171.3175.5175.10111.4W63 I78 R80 H83 G84K5-W63 HydrophobicContact CD-CD2 4.33Å; K5-W63 HydrophobicContact CD-CZ2 4.01Å; K5-W63 VanDerWaalsContact CE-CE2 3.48Å; K5-W63 HydrophobicContact CG-CG 4.36Å; K5-I78 WeakPolarHBondContact CE-O 3.44Å; K5-I78 PolarHBondContact NZ-O 3.38Å; K5-R80 PolarHBondContact NZ-O 2.87Å; K5-H83 PolarHBondContact N-ND1 3.46Å; K5-H83 PolarHBondContact O-N 3.33Å; K5-G84 PolarHBondContact O-N 3.28Å
6L98.5Very high93.4Very high0 Ų032.1 Ų32.10%016%0.164CC..EExtended strand (participates in β ladder)trans-118.2122.5172.5-62.5-180000109.7L4 V60 E61 L62 W63 G84 F161 F164 V165L4-L6 HydrophobicContact CD2-CD1 3.88Å; L4-L6 HydrophobicContact CD2-CD2 3.77Å; L4-L6 HydrophobicContact CD2-CG 3.77Å; L4-L6 HydrophobicContact CG-CD2 4.18Å; L4-L6 HydrophobicContact CG-CG 4.22Å; L6-V60 HydrophobicContact CD1-CG1 3.98Å; L6-V60 HydrophobicContact CG-CG1 4.38Å; L6-E61 PolarHBondContact N-O 2.85Å; L6-L62 HydrophobicContact CB-CD2 4.14Å; L6-L62 HydrophobicContact CD1-CD2 4.25Å; L6-W63 PolarHBondContact O-N 2.6Å; L6-G84 WeakPolarHBondContact CA-O 3.4Å; L6-F161 HydrophobicContact CD1-CE1 4.18Å; L6-F161 HydrophobicContact CD1-CZ 3.87Å; L6-F164 HydrophobicContact CD1-CE1 4.21Å; L6-F164 HydrophobicContact CD2-CE1 4.27Å; L6-V165 HydrophobicContact CD1-CG2 3.95Å
7V98.4Very high93.5Very high0 Ų031.9 Ų31.90%017%0.166CC..EExtended strand (participates in β ladder)trans-92.9130.1176.4-1760000110V9 W63 I78 F79 S82 G84 V85 V86V7-V9 HydrophobicContact CG1-CG1 3.76Å; V7-W63 HydrophobicContact CB-CB 4.4Å; V7-W63 HydrophobicContact CG1-CB 4.39Å; V7-W63 HydrophobicContact CG2-CB 3.99Å; V7-W63 HydrophobicContact CG2-CG 4.37Å; V7-I78 HydrophobicContact CG1-CG2 3.75Å; V7-I78 HydrophobicContact CG2-CG2 4.29Å; V7-F79 HydrophobicContact CB-CD1 4.23Å; V7-F79 HydrophobicContact CB-CE1 4.45Å; V7-F79 HydrophobicContact CG1-CD1 3.87Å; V7-F79 HydrophobicContact CG1-CE1 3.79Å; V7-F79 HydrophobicContact CG2-CD1 4.37Å; V7-S82 WeakPolarHBondContact CG2-OG 3.24Å; V7-G84 PolarHBondContact N-O 2.98Å; V7-G84 VanDerWaalsContact N-O 3.16Å; V7-V85 WeakPolarHBondContact O-CA 3.28Å; V7-V86 PolarHBondContact O-N 3.47Å
8V98.5Very high93.6Very high3 Ų333.2 Ų33.22%0.01817%0.168CC..EExtended strand (participates in β ladder)trans-107.1113.8-179.5-170.10000108.8K16 L62 W63 A65 V86 V88V8-K16 HydrophobicContact CG1-CB 4.14Å; V8-K16 HydrophobicContact CG1-CD 4.33Å; V8-K16 HydrophobicContact CG1-CG 4.1Å; V8-L62 HydrophobicContact CG2-CD2 4.39Å; V8-W63 PolarHBondContact N-O 3.44Å; V8-A65 WeakPolarHBondContact O-CB 3.41Å; V8-A65 PolarHBondContact O-N 2.73Å; V8-A65 VanDerWaalsContact O-N 3.11Å; V8-V86 CarbonylContact C-O 3.51Å; V8-V86 VanDerWaalsContact CA-O 3.32Å; V8-V86 WeakPolarHBondContact CA-O 3.26Å; V8-V86 HydrophobicContact CG1-CB 4.37Å; V8-V86 HydrophobicContact CG1-CG1 4.41Å; V8-V86 HydrophobicContact CG2-CB 4.17Å; V8-V88 HydrophobicContact CG1-CG2 3.67Å
9V98Very high93.7Very high0 Ų031.5 Ų31.50%016%0.16CC..EExtended strand (participates in β ladder)trans-127.3164.7-174.6-63.80000112.4V7 K16 A65 F79 V85 V86 F87 V88 W103V7-V9 HydrophobicContact CG1-CG1 3.76Å; V9-K16 VanDerWaalsContact C-CD 3.44Å; V9-A65 HydrophobicContact CG1-CB 4.26Å; V9-F79 HydrophobicContact CG1-CE1 3.58Å; V9-F79 HydrophobicContact CG1-CZ 3.91Å; V9-V85 HydrophobicContact CG2-CG1 3.94Å; V9-V86 PolarHBondContact N-O 2.64Å; V9-F87 HydrophobicContact CG2-CD1 3.52Å; V9-F87 HydrophobicContact CG2-CE1 3.85Å; V9-F87 HydrophobicContact CG2-CG 4.33Å; V9-F87 CarbonylContact O-C 3.59Å; V9-F87 WeakPolarHBondContact O-CA 3.45Å; V9-V88 PolarHBondContact O-N 3.13Å; V9-W103 HydrophobicContact CB-CD2 4.04Å; V9-W103 HydrophobicContact CB-CE3 3.58Å; V9-W103 HydrophobicContact CB-CH2 4.25Å; V9-W103 HydrophobicContact CB-CZ3 3.69Å; V9-W103 HydrophobicContact CG1-CE3 4.01Å; V9-W103 HydrophobicContact CG1-CH2 4.4Å; V9-W103 HydrophobicContact CG1-CZ3 3.72Å; V9-W103 HydrophobicContact CG2-CD2 4.38Å; V9-W103 HydrophobicContact CG2-CE3 3.99Å
10G97Very high93.9Very high0 Ų030 Ų300%015%0.152CC..  trans144174.5-177.800000112.5K16 G67 V88G10-K16 PolarHBondContact O-NZ 3.07Å; G10-G67 VanDerWaalsContact O-CA 3.27Å; G10-G67 WeakPolarHBondContact O-CA 3.44Å; G10-V88 WeakPolarHBondContact CA-O 3.39Å
11P96.2Very high93.9Very high5 Ų529.2 Ų29.23%0.03215%0.149CC..  trans-58.2164.7-176.1-25.436.2000114.1C14 K16 V88 H96 D99P11-C14 PolarHBondContact O-SG 3.07Å; P11-K16 PolarHBondContact O-NZ 2.9Å; P11-V88 VanDerWaalsContact CD-O 3.31Å; P11-V88 WeakPolarHBondContact CD-O 3.23Å; P11-H96 WeakPolarHBondContact CB-NE2 3.22Å; P11-H96 HydrophobicContact CG-CB 4.06Å; P11-D99 HydrophobicContact CB-CB 4.42Å; P11-D99 HydrophobicContact CG-CB 3.48Å; P11-D99 VanDerWaalsContact CG-CB 3.48Å
12N95.9Very high95.5Very high60 Ų6024.3 Ų24.332%0.32112%0.124SC..THydrogen-bonded Turntrans-57.3151.5166.5-73.3-27.3000110.8C14 G67 D68 H96N12-C14 PolarHBondContact O-N 3.34Å; N12-G67 VanDerWaalsContact OD1-CA 3.27Å; N12-G67 WeakPolarHBondContact OD1-CA 3.4Å; N12-D68 PolarHBondContact OD1-N 3.48Å; N12-D68 VanDerWaalsContact OD1-N 3.09Å; N12-H96 PolarHBondContact O-CE1 3.4Å; N12-H96 PolarHBondContact O-NE2 3.22Å
13E94.3Very high96.2Very high94 Ų9419.7 Ų19.744%0.43910%0.099SC..THydrogen-bonded Turntrans58.111.2175.1-56.2-174157.200116.6G15 Y34 K125E13-G15 VanDerWaalsContact C-N 3.31Å; E13-G15 PolarHBondContact O-N 3.42Å; E13-Y34 HydrophobicContact CB-CE2 4.4Å; E13-Y34 HydrophobicContact CG-CD1 3.71Å; E13-Y34 HydrophobicContact CG-CD2 3.95Å; E13-Y34 HydrophobicContact CG-CE1 3.4Å; E13-Y34 VanDerWaalsContact CG-CE1 3.4Å; E13-Y34 HydrophobicContact CG-CE2 3.68Å; E13-Y34 HydrophobicContact CG-CG 3.96Å; E13-Y34 WeakPolarHBondContact OE1-CD1 3.2Å; E13-Y34 WeakPolarHBondContact OE1-CE1 3.44Å; E13-K125 WeakPolarHBondContact O-CE 3.27Å; E13-K125 PolarHBondContact O-NZ 3.45Å
14C95Very high96.3Very high0 Ų016.7 Ų16.70%09%0.087CC..SBendtrans-80.3-6.9179.171.60000114.4P11 N12 K16 V88 N90 H123P11-C14 PolarHBondContact O-SG 3.07Å; N12-C14 PolarHBondContact O-N 3.34Å; C14-K16 VanDerWaalsContact SG-CG 3.55Å; C14-V88 HydrophobicContact CB-CG1 4.41Å; C14-V88 PolarHBondContact SG-O 3.33Å; C14-N90 HydrophobicContact CB-CB 4.36Å; C14-H123 WeakPolarHBondContact O-CB 3.44Å; C14-H123 PolarHBondContact O-CD2 2.93Å
15G94.7Very high96.1Very high13 Ų1323.5 Ų23.513%0.13412%0.119CC..SBendtrans102.210.2174.900000116.5E13 S17 Y18 I19E13-G15 VanDerWaalsContact C-N 3.31Å; E13-G15 PolarHBondContact O-N 3.42Å; G15-S17 PolarHBondContact O-N 3.12Å; G15-Y18 PolarHBondContact O-N 3.05Å; G15-Y18 VanDerWaalsContact O-N 3.1Å; G15-I19 PolarHBondContact O-N 3.18Å
16K96.7Very high95.6Very high11 Ų1124 Ų245%0.04813%0.126CC..Hα-helixtrans-47-59.1178.4-62.4-173.8-60.3-72.40113.1V8 V9 G10 P11 C14 Y18 I19 C20 D64 A65 V88V8-K16 HydrophobicContact CG1-CB 4.14Å; V8-K16 HydrophobicContact CG1-CD 4.33Å; V8-K16 HydrophobicContact CG1-CG 4.1Å; V9-K16 VanDerWaalsContact C-CD 3.44Å; G10-K16 PolarHBondContact O-NZ 3.07Å; P11-K16 PolarHBondContact O-NZ 2.9Å; C14-K16 VanDerWaalsContact SG-CG 3.55Å; K16-Y18 VanDerWaalsContact C-N 3.26Å; K16-Y18 PolarHBondContact O-N 3.33Å; K16-I19 PolarHBondContact O-N 2.86Å; K16-I19 VanDerWaalsContact O-N 3.17Å; K16-C20 PolarHBondContact O-N 3.33Å; K16-C20 PolarHBondContact O-SG 3.15Å; K16-D64 WeakPolarHBondContact CB-OD1 3.46Å; K16-A65 WeakPolarHBondContact CE-O 3.48Å; K16-V88 HydrophobicContact CG-CB 3.87Å; K16-V88 HydrophobicContact CG-CG1 4.37Å; K16-V88 HydrophobicContact CG-CG2 4.02Å
17S95.5Very high94.3Very high28 Ų2830.7 Ų30.720%0.19617%0.166CC..Hα-helixtrans-61.2-35-179-48.20000113G15 N21 T37 D64G15-S17 PolarHBondContact O-N 3.12Å; S17-N21 WeakPolarHBondContact O-CB 3.44Å; S17-N21 PolarHBondContact O-N 2.74Å; S17-N21 PolarHBondContact O-OD1 2.93Å; S17-T37 PolarHBondContact OG-OG1 3.47Å; S17-D64 WeakPolarHBondContact CA-OD2 3.42Å; S17-D64 VanDerWaalsContact CB-OD2 3.24Å; S17-D64 WeakPolarHBondContact CB-OD2 3.39Å; S17-D64 PolarHBondContact OG-OD1 3.1Å; S17-D64 PolarHBondContact OG-OD2 3.22Å
18Y94.1Very high92.5Very high55 Ų5537 Ų3722%0.21620%0.2CC..Hα-helixtrans-68.3-42.8177.9-175.1-136.2000111.5G15 K16 F22 Q29 V30 H123 I150G15-Y18 PolarHBondContact O-N 3.05Å; G15-Y18 VanDerWaalsContact O-N 3.1Å; K16-Y18 VanDerWaalsContact C-N 3.26Å; K16-Y18 PolarHBondContact O-N 3.33Å; Y18-F22 VanDerWaalsContact O-CB 3.31Å; Y18-F22 WeakPolarHBondContact O-CB 3.48Å; Y18-F22 PolarHBondContact O-N 2.6Å; Y18-Q29 PolarHBondContact O-NE2 2.99Å; Y18-V30 HydrophobicContact CD2-CG2 4.17Å; Y18-V30 HydrophobicContact CE2-CG2 3.51Å; Y18-H123 AromaticContact CD1-CE1 3.85Å; Y18-H123 AromaticContact CD1-NE2 3.82Å; Y18-I150 HydrophobicContact CD1-CD1 3.57Å; Y18-I150 HydrophobicContact CE1-CB 3.78Å; Y18-I150 HydrophobicContact CE1-CD1 3.6Å; Y18-I150 HydrophobicContact CE1-CG1 4.22Å; Y18-I150 HydrophobicContact CE1-CG2 4.2Å; Y18-I150 HydrophobicContact CG-CD1 4.08Å
19I95.9Very high90.4Very high2 Ų239.6 Ų39.61%0.0121%0.212CC..Hα-helixtrans-63.7-48.7173-71.6161.5000111.1G15 K16 N21 F22 L23 V88 I121 H123 I150 L157G15-I19 PolarHBondContact O-N 3.18Å; K16-I19 PolarHBondContact O-N 2.86Å; K16-I19 VanDerWaalsContact O-N 3.17Å; I19-N21 PolarHBondContact O-N 3Å; I19-F22 PolarHBondContact O-N 2.76Å; I19-F22 VanDerWaalsContact O-N 3.12Å; I19-L23 HydrophobicContact CG2-CD1 3.57Å; I19-L23 HydrophobicContact CG2-CG 4.16Å; I19-L23 WeakPolarHBondContact O-CB 3.38Å; I19-L23 WeakPolarHBondContact O-CG 3.47Å; I19-L23 PolarHBondContact O-N 2.94Å; I19-V88 HydrophobicContact CD1-CG1 3.7Å; I19-V88 HydrophobicContact CD1-CG2 4.39Å; I19-I121 HydrophobicContact CD1-CG2 3.82Å; I19-I121 HydrophobicContact CG2-CD1 4.1Å; I19-H123 HydrophobicContact CD1-CB 3.76Å; I19-I150 HydrophobicContact CG1-CD1 3.94Å; I19-L157 HydrophobicContact CG2-CD2 4.5Å
20C97Very high88.3Confident1 Ų144.3 Ų44.31%0.00724%0.241CC..Hα-helixtrans-61.8-46.3-179.2-66.90000111.6K16 F22 L23 S24 L43 L62 D64K16-C20 PolarHBondContact O-N 3.33Å; K16-C20 PolarHBondContact O-SG 3.15Å; C20-F22 VanDerWaalsContact C-N 3.26Å; C20-F22 PolarHBondContact O-N 2.91Å; C20-L23 PolarHBondContact O-N 3.17Å; C20-S24 WeakPolarHBondContact O-CB 3.32Å; C20-S24 PolarHBondContact O-N 3.02Å; C20-S24 PolarHBondContact O-OG 3.38Å; C20-L43 HydrophobicContact CB-CD1 3.99Å; C20-L62 HydrophobicContact CB-CD1 4.14Å; C20-D64 HydrophobicContact CB-CB 4.32Å
21N95.1Very high86.4Confident14 Ų1451.1 Ų51.18%0.07528%0.282CS..Hα-helixtrans-60.7-38.3175.8-70.6-1.8000110.6S17 I19 S24 E25 A26 Q29 R41 L43S17-N21 WeakPolarHBondContact O-CB 3.44Å; S17-N21 PolarHBondContact O-N 2.74Å; S17-N21 PolarHBondContact O-OD1 2.93Å; I19-N21 PolarHBondContact O-N 3Å; N21-S24 PolarHBondContact O-OG 3.06Å; N21-E25 PolarHBondContact O-N 2.73Å; N21-E25 VanDerWaalsContact O-N 3.11Å; N21-A26 HydrophobicContact CB-CB 4.31Å; N21-A26 PolarHBondContact O-N 3.37Å; N21-Q29 HydrophobicContact CB-CG 3.97Å; N21-R41 PolarHBondContact OD1-NH1 2.89Å; N21-R41 PolarHBondContact OD1-NH2 3.44Å; N21-L43 VanDerWaalsContact OD1-CD2 3.26Å; N21-L43 WeakPolarHBondContact OD1-CD2 3.37Å
22F95Very high85.1Confident25 Ų2553.8 Ų53.811%0.1131%0.311CS..Hα-helixtrans-68.4-49.7-179169.3-99.4000110.8Y18 I19 C20 S24 E25 Q29 I150 G154 L157 R158Y18-F22 VanDerWaalsContact O-CB 3.31Å; Y18-F22 WeakPolarHBondContact O-CB 3.48Å; Y18-F22 PolarHBondContact O-N 2.6Å; I19-F22 PolarHBondContact O-N 2.76Å; I19-F22 VanDerWaalsContact O-N 3.12Å; C20-F22 VanDerWaalsContact C-N 3.26Å; C20-F22 PolarHBondContact O-N 2.91Å; F22-S24 VanDerWaalsContact C-N 3.34Å; F22-S24 PolarHBondContact O-N 2.7Å; F22-E25 PolarHBondContact O-N 2.72Å; F22-Q29 VanDerWaalsContact CA-NE2 3.33Å; F22-I150 HydrophobicContact CB-CD1 3.91Å; F22-I150 HydrophobicContact CB-CG2 4.41Å; F22-I150 HydrophobicContact CD1-CD1 4.4Å; F22-I150 HydrophobicContact CD1-CG1 4.27Å; F22-I150 HydrophobicContact CD2-CG2 3.56Å; F22-I150 HydrophobicContact CE2-CG2 3.94Å; F22-I150 HydrophobicContact CG-CD1 4.15Å; F22-I150 HydrophobicContact CG-CG1 4.25Å; F22-I150 HydrophobicContact CG-CG2 3.9Å; F22-G154 WeakPolarHBondContact CE1-O 3.3Å; F22-G154 VanDerWaalsContact CZ-O 3.22Å; F22-G154 WeakPolarHBondContact CZ-O 3.34Å; F22-L157 HydrophobicContact CD1-CD2 4.24Å; F22-L157 HydrophobicContact CE1-CD2 4.39Å; F22-R158 HydrophobicContact CE1-CB 4.17Å; F22-R158 PolarHBondContact O-NH2 2.8Å
23L96.6Very high84.3Confident5 Ų554 Ų543%0.02633%0.327CS..Hα-helixtrans-62.6-41.3-179-69172.1000111.9I19 C20 E25 L62 L157 R158 F161I19-L23 HydrophobicContact CG2-CD1 3.57Å; I19-L23 HydrophobicContact CG2-CG 4.16Å; I19-L23 WeakPolarHBondContact O-CB 3.38Å; I19-L23 WeakPolarHBondContact O-CG 3.47Å; I19-L23 PolarHBondContact O-N 2.94Å; C20-L23 PolarHBondContact O-N 3.17Å; L23-E25 VanDerWaalsContact C-N 3.3Å; L23-E25 PolarHBondContact O-N 2.7Å; L23-L62 HydrophobicContact CB-CD1 4Å; L23-L62 HydrophobicContact CD1-CD1 4.36Å; L23-L157 HydrophobicContact CD2-CG 4.48Å; L23-R158 PolarHBondContact O-NH1 3.2Å; L23-F161 HydrophobicContact CD1-CD1 3.7Å; L23-F161 HydrophobicContact CD1-CD2 4.06Å; L23-F161 HydrophobicContact CD1-CE1 3.77Å; L23-F161 HydrophobicContact CD1-CE2 4.12Å; L23-F161 HydrophobicContact CD1-CG 3.85Å; L23-F161 HydrophobicContact CD1-CZ 3.97Å; L23-F161 HydrophobicContact CD2-CB 4Å; L23-F161 HydrophobicContact CD2-CD1 3.98Å; L23-F161 HydrophobicContact CD2-CG 4.04Å; L23-F161 HydrophobicContact CG-CD1 4.39Å
24S95.8Very high84Confident16 Ų1654.6 Ų54.611%0.11233%0.326CS..THydrogen-bonded Turntrans-81.8-2.3178.860.30000114.7C20 N21 F22 A26 L43C20-S24 WeakPolarHBondContact O-CB 3.32Å; C20-S24 PolarHBondContact O-N 3.02Å; C20-S24 PolarHBondContact O-OG 3.38Å; N21-S24 PolarHBondContact O-OG 3.06Å; F22-S24 VanDerWaalsContact C-N 3.34Å; F22-S24 PolarHBondContact O-N 2.7Å; S24-A26 PolarHBondContact O-N 3.44Å; S24-L43 WeakPolarHBondContact OG-CD2 3.19Å
25E91.9Very high83.7Confident145 Ų14561.4 Ų61.468%0.67836%0.358SS*.THydrogen-bonded Turntrans56.527.3-174.6-57.5176.2-16800113.1N21 F22 L23 V27 R158N21-E25 PolarHBondContact O-N 2.73Å; N21-E25 VanDerWaalsContact O-N 3.11Å; F22-E25 PolarHBondContact O-N 2.72Å; L23-E25 VanDerWaalsContact C-N 3.3Å; L23-E25 PolarHBondContact O-N 2.7Å; E25-V27 PolarHBondContact O-N 3.18Å; E25-R158 IonicContact OE1-CZ 3.97Å; E25-R158 IonicContact OE1-NH1 3.18Å; E25-R158 PolarHBondContact OE1-NH1 3.38Å
26A88.1Confident83.7Confident27 Ų2764.2 Ų64.222%0.22337%0.374CS..  trans-67.9129.7178.800000110.9N21 S24 D28 Q29 L43N21-A26 HydrophobicContact CB-CB 4.31Å; N21-A26 PolarHBondContact O-N 3.37Å; S24-A26 PolarHBondContact O-N 3.44Å; A26-D28 VanDerWaalsContact C-N 3.26Å; A26-D28 PolarHBondContact O-N 3.47Å; A26-Q29 WeakPolarHBondContact O-CG 3.44Å; A26-L43 HydrophobicContact CB-CD2 3.87Å
27V70.5Confident83.5Confident140 Ų14064.4 Ų64.485%0.84838%0.376SS*.SBendtrans-70.2-16.3-171.8-177.20000113.7E25 Q29E25-V27 PolarHBondContact O-N 3.18Å; V27-Q29 PolarHBondContact O-N 3.03Å
28D60.4Low83.5Confident133 Ų13368.3 Ų68.371%0.71140%0.399SS*.  trans-70.225.5178.5-69.5-18.8000113.9A26A26-D28 VanDerWaalsContact C-N 3.26Å; A26-D28 PolarHBondContact O-N 3.47Å
29Q55Low83.5Confident57 Ų5766.3 Ų66.327%0.26640%0.395SS..  trans-76.5114.1178.4-80.3-99.9-42.600111.2Y18 N21 F22 A26 V27Y18-Q29 PolarHBondContact O-NE2 2.99Å; N21-Q29 HydrophobicContact CB-CG 3.97Å; F22-Q29 VanDerWaalsContact CA-NE2 3.33Å; A26-Q29 WeakPolarHBondContact O-CG 3.44Å; V27-Q29 PolarHBondContact O-N 3.03Å
30V53.8Low83.6Confident99 Ų9968.7 Ų68.760%0.641%0.409SS*.SBendtrans73.538.4146.2-150.20000117.8Y18Y18-V30 HydrophobicContact CD2-CG2 4.17Å; Y18-V30 HydrophobicContact CE2-CG2 3.51Å
31T57.3Low83.6Confident143 Ų14372.5 Ų72.588%0.87742%0.424SS*.SBendtrans-116.989.6158.262.40000110.5
32G69Low83.7Confident61 Ų6175.7 Ų75.763%0.62944%0.44SS*.SBendtrans128.8160.2173.900000113.1
33G79.6Confident83.8Confident65 Ų6575.1 Ų75.167%0.6744%0.438SS*.SBendtrans-64.1-161.2-176.800000114.4H35G33-H35 PolarHBondContact O-CE1 3.44Å; G33-H35 PolarHBondContact O-N 2.79Å; G33-H35 PolarHBondContact O-ND1 3.11Å
34Y87Confident83.8Confident107 Ų10780.6 Ų80.642%0.4246%0.464SS..  trans-66.8129.9-179.8172.6-120.5000112.2E13 P36E13-Y34 HydrophobicContact CB-CE2 4.4Å; E13-Y34 HydrophobicContact CG-CD1 3.71Å; E13-Y34 HydrophobicContact CG-CD2 3.95Å; E13-Y34 HydrophobicContact CG-CE1 3.4Å; E13-Y34 VanDerWaalsContact CG-CE1 3.4Å; E13-Y34 HydrophobicContact CG-CE2 3.68Å; E13-Y34 HydrophobicContact CG-CG 3.96Å; E13-Y34 WeakPolarHBondContact OE1-CD1 3.2Å; E13-Y34 WeakPolarHBondContact OE1-CE1 3.44Å; Y34-P36 HydrophobicContact CD1-CG 4.35Å; Y34-P36 HydrophobicContact CE1-CB 4.33Å; Y34-P36 HydrophobicContact CE1-CG 3.6Å
35H89.9Confident83.8Confident142 Ų14281.4 Ų81.466%0.65746%0.464SS*.  trans-124.3114.3171.2-61.986.5000108.7G33 T37G33-H35 PolarHBondContact O-CE1 3.44Å; G33-H35 PolarHBondContact O-N 2.79Å; G33-H35 PolarHBondContact O-ND1 3.11Å; H35-T37 PolarHBondContact O-N 3.26Å
36P93.3Very high84.1Confident72 Ų7280.5 Ų80.547%0.46846%0.46SS..  trans-61.9133.7176.9-18.527.6000111.8Y34 T38Y34-P36 HydrophobicContact CD1-CG 4.35Å; Y34-P36 HydrophobicContact CE1-CB 4.33Å; Y34-P36 HydrophobicContact CE1-CG 3.6Å; P36-T38 PolarHBondContact O-N 3.37Å
37T93.9Very high84.4Confident16 Ų1681 Ų8110%0.09846%0.458CS..  trans-61.4128.5168-56.40000109.7S17 H35 R41 D64 S66S17-T37 PolarHBondContact OG-OG1 3.47Å; H35-T37 PolarHBondContact O-N 3.26Å; T37-R41 HydrophobicContact CG2-CG 4.02Å; T37-D64 PolarHBondContact OG1-OD2 2.82Å; T37-S66 VanDerWaalsContact O-CB 3.25Å; T37-S66 WeakPolarHBondContact O-CB 3.41Å; T37-S66 PolarHBondContact O-OG 2.89Å
38T94.3Very high85.5Confident109 Ų10982 Ų8267%0.66945%0.451SS*.  trans-92.3107.2174.9-63.10000108.6P36 V40 Y71P36-T38 PolarHBondContact O-N 3.37Å; T38-V40 PolarHBondContact O-N 2.95Å; T38-Y71 WeakPolarHBondContact CG2-OH 3.35Å
39G94.6Very high87Confident14 Ų1476.3 Ų76.314%0.14442%0.42CS..SBendtrans72.3-97-179.500000112.1S66 Y71G39-S66 VanDerWaalsContact O-CB 3.28Å; G39-S66 WeakPolarHBondContact O-CB 3.31Å; G39-S66 PolarHBondContact O-N 3.07Å; G39-Y71 VanDerWaalsContact N-CE2 3.33Å
40V97.3Very high88.6Confident51 Ų5181.4 Ų81.431%0.30944%0.442SS..EExtended strand (participates in β ladder)trans-149.3143.2-179.862.90000111T38 W63 D64 I78T38-V40 PolarHBondContact O-N 2.95Å; V40-W63 HydrophobicContact CG2-CB 4.16Å; V40-W63 HydrophobicContact CG2-CE3 3.99Å; V40-D64 CarbonylContact C-O 3.57Å; V40-D64 WeakPolarHBondContact CA-O 3.33Å; V40-I78 HydrophobicContact CB-CD1 4.04Å; V40-I78 HydrophobicContact CB-CG1 4.33Å; V40-I78 HydrophobicContact CG1-CD1 4.34Å; V40-I78 HydrophobicContact CG1-CG1 4.29Å; V40-I78 HydrophobicContact CG2-CG2 4.44Å
41R96.5Very high90Very high81 Ų8178.7 Ų78.731%0.30642%0.423SS..EExtended strand (participates in β ladder)trans-114.8136.8168.6-68.3170.668.7-129.42.5108.9N21 T37 L43 W63 D64N21-R41 PolarHBondContact OD1-NH1 2.89Å; N21-R41 PolarHBondContact OD1-NH2 3.44Å; T37-R41 HydrophobicContact CG2-CG 4.02Å; R41-L43 HydrophobicContact CB-CD1 4.19Å; R41-W63 CarbonylContact O-C 3.33Å; R41-D64 HydrophobicContact CB-CB 4.22Å; R41-D64 PolarHBondContact N-O 3.03Å; R41-D64 IonicContact NH1-OD2 2.78Å; R41-D64 PolarHBondContact O-N 3.23Å
42I97.4Very high91.2Very high81 Ų8177.9 Ų77.942%0.41541%0.407SS..EExtended strand (participates in β ladder)trans-106123.4176.3-56.5173.2000107.2E44 E61 L62 W63I42-E44 HydrophobicContact CG2-CG 4.39Å; I42-E61 HydrophobicContact CG2-CB 4.23Å; I42-E61 HydrophobicContact CG2-CG 4.36Å; I42-L62 WeakPolarHBondContact CA-O 3.48Å; I42-W63 HydrophobicContact CD1-CD2 4.12Å; I42-W63 HydrophobicContact CD1-CE3 4.19Å; I42-W63 HydrophobicContact CD1-CH2 3.75Å; I42-W63 HydrophobicContact CD1-CZ2 3.67Å; I42-W63 HydrophobicContact CD1-CZ3 4.01Å; I42-W63 HydrophobicContact CG1-CD2 3.96Å; I42-W63 HydrophobicContact CG1-CE3 4.19Å; I42-W63 HydrophobicContact CG1-CG 4.34Å; I42-W63 HydrophobicContact CG1-CZ2 4.39Å
43L97.2Very high92Very high14 Ų1478.1 Ų78.17%0.07341%0.41CS..EExtended strand (participates in β ladder)trans-118.8127.5175.7-60.294.5000109C20 N21 S24 A26 R41 L62 D64C20-L43 HydrophobicContact CB-CD1 3.99Å; N21-L43 VanDerWaalsContact OD1-CD2 3.26Å; N21-L43 WeakPolarHBondContact OD1-CD2 3.37Å; S24-L43 WeakPolarHBondContact OG-CD2 3.19Å; A26-L43 HydrophobicContact CB-CD2 3.87Å; R41-L43 HydrophobicContact CB-CD1 4.19Å; L43-L62 HydrophobicContact CB-CB 4.41Å; L43-L62 PolarHBondContact N-O 3.09Å; L43-L62 PolarHBondContact O-N 3.39Å; L43-D64 HydrophobicContact CD1-CB 3.98Å
44E97.1Very high92.5Very high120 Ų12082.3 Ų82.356%0.56141%0.41SS*.EExtended strand (participates in β ladder)trans-109.5138.1-175-70.8163.7-172.100110.4I42 V60 E61I42-E44 HydrophobicContact CG2-CG 4.39Å; E44-V60 VanDerWaalsContact CA-O 3.3Å; E44-V60 WeakPolarHBondContact CA-O 3.3Å; E44-E61 HydrophobicContact CG-CG 4.11Å
45Y97Very high92.8Very high32 Ų3282.9 Ų82.913%0.12543%0.427CS..EExtended strand (participates in β ladder)trans-153158.8170.473.1-79.4000111.7Q47 V60 L62 F161Y45-Q47 HydrophobicContact CE2-CB 3.96Å; Y45-V60 HydrophobicContact CD1-CB 3.97Å; Y45-V60 HydrophobicContact CD1-CG1 4.32Å; Y45-V60 HydrophobicContact CE1-CB 3.53Å; Y45-V60 HydrophobicContact CE1-CG1 3.51Å; Y45-V60 HydrophobicContact CE1-CG2 4.27Å; Y45-V60 HydrophobicContact CE2-CB 4.36Å; Y45-V60 HydrophobicContact CE2-CG2 4.31Å; Y45-V60 PolarHBondContact N-O 3.13Å; Y45-V60 PolarHBondContact O-N 3.02Å; Y45-L62 HydrophobicContact CD1-CD1 4.35Å; Y45-L62 HydrophobicContact CD1-CG 4.42Å; Y45-L62 HydrophobicContact CE1-CD1 3.83Å; Y45-L62 HydrophobicContact CE1-CD2 4.26Å; Y45-L62 HydrophobicContact CE1-CG 3.85Å; Y45-F161 WeakPolarHBondContact OH-CE1 3.36Å
46E96.2Very high92.9Very high127 Ų12778 Ų7859%0.59341%0.408SS*.EExtended strand (participates in β ladder)trans-88.7120.1173.4-67.5-166.4140.300111.3K57E46-K57 IonicContact OE1-NZ 3.78Å; E46-K57 IonicContact OE2-NZ 2.74Å; E46-K57 PolarHBondContact OE2-NZ 2.94Å
47Q95.4Very high92.9Very high37 Ų3779.5 Ų79.517%0.17341%0.408CS..EExtended strand (participates in β ladder)trans-95.9124.4168.5179.863.158.800110.5Y45 I49 K57 V58 V60 V165Y45-Q47 HydrophobicContact CE2-CB 3.96Å; Q47-I49 HydrophobicContact CG-CG2 3.82Å; Q47-K57 WeakPolarHBondContact O-CA 3.44Å; Q47-V58 HydrophobicContact CB-CG1 3.92Å; Q47-V58 HydrophobicContact CG-CG1 4.47Å; Q47-V58 PolarHBondContact N-O 2.79Å; Q47-V58 PolarHBondContact O-N 3.3Å; Q47-V60 HydrophobicContact CB-CG2 3.77Å; Q47-V165 HydrophobicContact CB-CG1 3.97Å; Q47-V165 HydrophobicContact CG-CB 4.16Å; Q47-V165 HydrophobicContact CG-CG1 3.72Å
48K93.9Very high93Very high161 Ų16179.1 Ų79.170%0.741%0.405SS*.EExtended strand (participates in β ladder)trans-72.9129.8168.3-65.9177.1-175170.20109.5
49I91.4Very high93.1Very high13 Ų1378.3 Ų78.37%0.06739%0.394CS..EExtended strand (participates in β ladder)trans-135171.2179.964.1172.5000110.4Q47 I51 S56 V58 S166 A169Q47-I49 HydrophobicContact CG-CG2 3.82Å; I49-I51 HydrophobicContact CD1-CD1 3.8Å; I49-I51 HydrophobicContact CD1-CG1 3.87Å; I49-I51 HydrophobicContact CG1-CG1 4.32Å; I49-S56 PolarHBondContact N-O 3.15Å; I49-S56 PolarHBondContact O-N 3.05Å; I49-V58 HydrophobicContact CD1-CB 4.01Å; I49-V58 HydrophobicContact CD1-CG1 4.08Å; I49-V58 HydrophobicContact CG2-CG1 3.93Å; I49-S166 WeakPolarHBondContact CG2-OG 3.45Å; I49-A169 HydrophobicContact CD1-CB 3.9Å
50K89.3Confident93.3Very high165 Ų16577.7 Ų77.772%0.71739%0.387SS*.EExtended strand (participates in β ladder)trans-118.7123.6169.5-67.8-177.6-178.41790109.4K54K50-K54 WeakPolarHBondContact CA-O 3.41Å
51I82.6Confident93.4Very high41 Ų4177.3 Ų77.321%0.2138%0.382CS..EExtended strand (participates in β ladder)trans-114.2122173.8-62.2174000106.9I49 G53 K54 W170 V173I49-I51 HydrophobicContact CD1-CD1 3.8Å; I49-I51 HydrophobicContact CD1-CG1 3.87Å; I49-I51 HydrophobicContact CG1-CG1 4.32Å; I51-G53 PolarHBondContact O-N 3.43Å; I51-G53 VanDerWaalsContact O-N 3.15Å; I51-K54 PolarHBondContact N-O 3.18Å; I51-K54 PolarHBondContact O-N 3.22Å; I51-W170 HydrophobicContact CB-CZ3 4.34Å; I51-W170 HydrophobicContact CG2-CE3 4.26Å; I51-W170 HydrophobicContact CG2-CZ3 3.74Å; I51-V173 HydrophobicContact CD1-CG2 4.1Å; I51-V173 HydrophobicContact CG2-CG1 4.37Å
52K83.3Confident93.5Very high126 Ų12673.4 Ų73.455%0.54837%0.367SS..THydrogen-bonded Turntrans51.939.9179.7-64.2176.4174.7175.20112.2K54 W170 E177K52-K54 PolarHBondContact O-N 3.01Å; K52-K54 VanDerWaalsContact O-N 3.17Å; K52-W170 HydrophobicContact CG-CH2 3.63Å; K52-W170 HydrophobicContact CG-CZ3 3.88Å; K52-W170 VanDerWaalsContact N-CZ3 3.35Å; K52-E177 WeakPolarHBondContact CE-OE1 3.3Å; K52-E177 IonicContact NZ-OE1 2.6Å; K52-E177 PolarHBondContact NZ-OE1 3.38Å; K52-E177 IonicContact NZ-OE2 2.76Å; K52-E177 PolarHBondContact NZ-OE2 2.77Å
53G85.9Confident93.5Very high67 Ų6771.8 Ų71.869%0.69136%0.356SS*.THydrogen-bonded Turntrans75.1-9.6-177.600000115.8I51I51-G53 PolarHBondContact O-N 3.43Å; I51-G53 VanDerWaalsContact O-N 3.15Å
54K90Very high93.5Very high152 Ų15271.1 Ų71.166%0.66135%0.352SS*.EExtended strand (participates in β ladder)trans-86.9137.2178.6-64.7-176.7-179.3179.10110.9K50 I51 K52 S56K50-K54 WeakPolarHBondContact CA-O 3.41Å; I51-K54 PolarHBondContact N-O 3.18Å; I51-K54 PolarHBondContact O-N 3.22Å; K52-K54 PolarHBondContact O-N 3.01Å; K52-K54 VanDerWaalsContact O-N 3.17Å; K54-S56 PolarHBondContact O-N 2.81Å
55P92.3Very high93.5Very high119 Ų11965.4 Ų65.477%0.77333%0.326SS*.EExtended strand (participates in β ladder)trans-59.7126.5169.2-20.432000110.4
56S92.6Very high93.5Very high39 Ų3963.9 Ų63.927%0.27332%0.32SS..EExtended strand (participates in β ladder)trans-135.8173.4177.1-68.10000109.5I49 K54I49-S56 PolarHBondContact N-O 3.15Å; I49-S56 PolarHBondContact O-N 3.05Å; K54-S56 PolarHBondContact O-N 2.81Å
57K93.3Very high93.5Very high105 Ų10558.3 Ų58.346%0.45730%0.296SS..EExtended strand (participates in β ladder)trans-132.1150.1173.3-62.2-177.9177.8-170.90109.9E46 Q47E46-K57 IonicContact OE1-NZ 3.78Å; E46-K57 IonicContact OE2-NZ 2.74Å; E46-K57 PolarHBondContact OE2-NZ 2.94Å; Q47-K57 WeakPolarHBondContact O-CA 3.44Å
58V95.5Very high93.5Very high7 Ų758.6 Ų58.64%0.04230%0.299CS..EExtended strand (participates in β ladder)trans-129.3131.5169.467.40000108.1N2 L4 Q47 I49 V60 V165N2-V58 CarbonylContact O-C 3.59Å; N2-V58 WeakPolarHBondContact O-CA 3.03Å; N2-V58 WeakPolarHBondContact O-CG2 3.32Å; L4-V58 HydrophobicContact CB-CG2 3.89Å; Q47-V58 HydrophobicContact CB-CG1 3.92Å; Q47-V58 HydrophobicContact CG-CG1 4.47Å; Q47-V58 PolarHBondContact N-O 2.79Å; Q47-V58 PolarHBondContact O-N 3.3Å; I49-V58 HydrophobicContact CD1-CB 4.01Å; I49-V58 HydrophobicContact CD1-CG1 4.08Å; I49-V58 HydrophobicContact CG2-CG1 3.93Å; V58-V60 HydrophobicContact CG1-CG2 4.05Å; V58-V165 HydrophobicContact CG1-CG1 3.99Å
59E97.2Very high93.5Very high93 Ų9355.4 Ų55.444%0.43528%0.282SS..EExtended strand (participates in β ladder)trans-73.7120.5167.7-179.7174.1-150.800108.2N2 H3 L4N2-E59 WeakPolarHBondContact O-CB 3.13Å; N2-E59 PolarHBondContact O-N 2.87Å; H3-E59 CarbonylContact C-O 3.45Å; H3-E59 WeakPolarHBondContact CA-O 3.2Å; L4-E59 PolarHBondContact N-O 2.86Å
60V98.1Very high93.7Very high0 Ų061 Ų610%031%0.306CS..EExtended strand (participates in β ladder)trans-107.6127.4-178.2-178.60000108.5L4 L6 E44 Y45 Q47 V58 L62 V165L4-V60 HydrophobicContact CB-CG2 4.49Å; L4-V60 WeakPolarHBondContact O-CA 3.39Å; L6-V60 HydrophobicContact CD1-CG1 3.98Å; L6-V60 HydrophobicContact CG-CG1 4.38Å; E44-V60 VanDerWaalsContact CA-O 3.3Å; E44-V60 WeakPolarHBondContact CA-O 3.3Å; Y45-V60 HydrophobicContact CD1-CB 3.97Å; Y45-V60 HydrophobicContact CD1-CG1 4.32Å; Y45-V60 HydrophobicContact CE1-CB 3.53Å; Y45-V60 HydrophobicContact CE1-CG1 3.51Å; Y45-V60 HydrophobicContact CE1-CG2 4.27Å; Y45-V60 HydrophobicContact CE2-CB 4.36Å; Y45-V60 HydrophobicContact CE2-CG2 4.31Å; Y45-V60 PolarHBondContact N-O 3.13Å; Y45-V60 PolarHBondContact O-N 3.02Å; Q47-V60 HydrophobicContact CB-CG2 3.77Å; V58-V60 HydrophobicContact CG1-CG2 4.05Å; V60-L62 HydrophobicContact CG1-CD2 4.01Å; V60-L62 HydrophobicContact CG1-CG 4.39Å; V60-V165 HydrophobicContact CG2-CG1 3.64Å
61E98.4Very high94Very high43 Ų4355.2 Ų55.220%0.20128%0.28CS..EExtended strand (participates in β ladder)trans-99.5115167.1-65173-175.900108.8L4 L6 I42 E44 W63L4-E61 PolarHBondContact O-N 3.01Å; L6-E61 PolarHBondContact N-O 2.85Å; I42-E61 HydrophobicContact CG2-CB 4.23Å; I42-E61 HydrophobicContact CG2-CG 4.36Å; E44-E61 HydrophobicContact CG-CG 4.11Å; E61-W63 PolarHBondContact OE2-NE1 3.47Å
62L98.6Very high94.5Very high0 Ų057.4 Ų57.40%029%0.29CS..EExtended strand (participates in β ladder)trans-90.2110.9166.9-60.2179.5000108.9L6 V8 C20 L23 I42 L43 Y45 V60 D64 F161L6-L62 HydrophobicContact CB-CD2 4.14Å; L6-L62 HydrophobicContact CD1-CD2 4.25Å; V8-L62 HydrophobicContact CG2-CD2 4.39Å; C20-L62 HydrophobicContact CB-CD1 4.14Å; L23-L62 HydrophobicContact CB-CD1 4Å; L23-L62 HydrophobicContact CD1-CD1 4.36Å; I42-L62 WeakPolarHBondContact CA-O 3.48Å; L43-L62 HydrophobicContact CB-CB 4.41Å; L43-L62 PolarHBondContact N-O 3.09Å; L43-L62 PolarHBondContact O-N 3.39Å; Y45-L62 HydrophobicContact CD1-CD1 4.35Å; Y45-L62 HydrophobicContact CD1-CG 4.42Å; Y45-L62 HydrophobicContact CE1-CD1 3.83Å; Y45-L62 HydrophobicContact CE1-CD2 4.26Å; Y45-L62 HydrophobicContact CE1-CG 3.85Å; V60-L62 HydrophobicContact CG1-CD2 4.01Å; V60-L62 HydrophobicContact CG1-CG 4.39Å; L62-D64 PolarHBondContact O-N 2.81Å; L62-F161 HydrophobicContact CD2-CE1 4.19Å; L62-F161 HydrophobicContact CD2-CZ 4.05Å
63W98.3Very high95Very high46 Ų4657.5 Ų57.517%0.17430%0.301CS..EExtended strand (participates in β ladder)trans-89.987.8174.4-6958000108.5K5 L6 V7 V8 V40 R41 I42 E61 A65 I78K5-W63 HydrophobicContact CD-CD2 4.33Å; K5-W63 HydrophobicContact CD-CZ2 4.01Å; K5-W63 VanDerWaalsContact CE-CE2 3.48Å; K5-W63 HydrophobicContact CG-CG 4.36Å; L6-W63 PolarHBondContact O-N 2.6Å; V7-W63 HydrophobicContact CB-CB 4.4Å; V7-W63 HydrophobicContact CG1-CB 4.39Å; V7-W63 HydrophobicContact CG2-CB 3.99Å; V7-W63 HydrophobicContact CG2-CG 4.37Å; V8-W63 PolarHBondContact N-O 3.44Å; V40-W63 HydrophobicContact CG2-CB 4.16Å; V40-W63 HydrophobicContact CG2-CE3 3.99Å; R41-W63 CarbonylContact O-C 3.33Å; I42-W63 HydrophobicContact CD1-CD2 4.12Å; I42-W63 HydrophobicContact CD1-CE3 4.19Å; I42-W63 HydrophobicContact CD1-CH2 3.75Å; I42-W63 HydrophobicContact CD1-CZ2 3.67Å; I42-W63 HydrophobicContact CD1-CZ3 4.01Å; I42-W63 HydrophobicContact CG1-CD2 3.96Å; I42-W63 HydrophobicContact CG1-CE3 4.19Å; I42-W63 HydrophobicContact CG1-CG 4.34Å; I42-W63 HydrophobicContact CG1-CZ2 4.39Å; E61-W63 PolarHBondContact OE2-NE1 3.47Å; W63-A65 PolarHBondContact O-N 3.15Å; W63-A65 VanDerWaalsContact O-N 3.09Å; W63-I78 HydrophobicContact CE3-CG2 4.17Å
64D97.6Very high95.4Very high0 Ų056.9 Ų56.90%029%0.286CS..EExtended strand (participates in β ladder)trans-69.394.9174.3174.926.1000109.5K16 S17 C20 T37 V40 R41 L43 L62K16-D64 WeakPolarHBondContact CB-OD1 3.46Å; S17-D64 WeakPolarHBondContact CA-OD2 3.42Å; S17-D64 VanDerWaalsContact CB-OD2 3.24Å; S17-D64 WeakPolarHBondContact CB-OD2 3.39Å; S17-D64 PolarHBondContact OG-OD1 3.1Å; S17-D64 PolarHBondContact OG-OD2 3.22Å; C20-D64 HydrophobicContact CB-CB 4.32Å; T37-D64 PolarHBondContact OG1-OD2 2.82Å; V40-D64 CarbonylContact C-O 3.57Å; V40-D64 WeakPolarHBondContact CA-O 3.33Å; R41-D64 HydrophobicContact CB-CB 4.22Å; R41-D64 PolarHBondContact N-O 3.03Å; R41-D64 IonicContact NH1-OD2 2.78Å; R41-D64 PolarHBondContact O-N 3.23Å; L43-D64 HydrophobicContact CD1-CB 3.98Å; L62-D64 PolarHBondContact O-N 2.81Å
65A97.2Very high95.5Very high0 Ų050 Ų500%026%0.255CS..EExtended strand (participates in β ladder)trans-85.1146-177.800000111.7V8 V9 K16 W63 I78V8-A65 WeakPolarHBondContact O-CB 3.41Å; V8-A65 PolarHBondContact O-N 2.73Å; V8-A65 VanDerWaalsContact O-N 3.11Å; V9-A65 HydrophobicContact CG1-CB 4.26Å; K16-A65 WeakPolarHBondContact CE-O 3.48Å; W63-A65 PolarHBondContact O-N 3.15Å; W63-A65 VanDerWaalsContact O-N 3.09Å; A65-I78 HydrophobicContact CB-CG2 4.42Å
66S96.5Very high95.6Very high1 Ų148.1 Ų48.11%0.00724%0.243CC..  trans-60.8137.7169.9176.50000111.3T37 G39 D68 Y71T37-S66 VanDerWaalsContact O-CB 3.25Å; T37-S66 WeakPolarHBondContact O-CB 3.41Å; T37-S66 PolarHBondContact O-OG 2.89Å; G39-S66 VanDerWaalsContact O-CB 3.28Å; G39-S66 WeakPolarHBondContact O-CB 3.31Å; G39-S66 PolarHBondContact O-N 3.07Å; S66-D68 VanDerWaalsContact C-N 3.28Å; S66-D68 WeakPolarHBondContact OG-CB 3.49Å; S66-D68 PolarHBondContact OG-N 3.07Å; S66-Y71 VanDerWaalsContact CB-CD2 3.45Å; S66-Y71 VanDerWaalsContact OG-CD2 3.23Å; S66-Y71 WeakPolarHBondContact OG-CD2 3.39Å
67G95.4Very high95.6Very high9 Ų949.7 Ų49.79%0.09326%0.259CS..  trans-80.4-8.9170.700000113.9G10 N12G10-G67 VanDerWaalsContact O-CA 3.27Å; G10-G67 WeakPolarHBondContact O-CA 3.44Å; N12-G67 VanDerWaalsContact OD1-CA 3.27Å; N12-G67 WeakPolarHBondContact OD1-CA 3.4Å
68D95.9Very high95.8Very high43 Ų4345.2 Ų45.223%0.2324%0.24CC..  trans-75.7123.2-178.5-171.5-20.8000111.3N12 S66 K70 Y71N12-D68 PolarHBondContact OD1-N 3.48Å; N12-D68 VanDerWaalsContact OD1-N 3.09Å; S66-D68 VanDerWaalsContact C-N 3.28Å; S66-D68 WeakPolarHBondContact OG-CB 3.49Å; S66-D68 PolarHBondContact OG-N 3.07Å; D68-K70 HydrophobicContact CB-CG 4.31Å; D68-K70 PolarHBondContact O-N 3.41Å; D68-K70 VanDerWaalsContact O-N 3.09Å; D68-K70 WeakPolarHBondContact OD1-CG 3.49Å; D68-K70 PolarHBondContact OD1-N 3.14Å; D68-K70 WeakPolarHBondContact OD2-CD 3.33Å; D68-K70 WeakPolarHBondContact OD2-CE 3.04Å; D68-K70 IonicContact OD2-NZ 3.89Å; D68-K70 PolarHBondContact OD2-NZ 2.95Å; D68-Y71 HydrophobicContact CB-CD2 4.14Å; D68-Y71 HydrophobicContact CB-CE2 4.38Å; D68-Y71 PolarHBondContact O-N 3.12Å
69R94.3Very high95.8Very high94 Ų9445 Ų4536%0.35524%0.238SC..G310 helixtrans-57-20.8179-69.2-81.9175-172.8-5.7113.6Y71 E72 E106R69-Y71 PolarHBondContact O-N 3.41Å; R69-Y71 VanDerWaalsContact O-N 3.09Å; R69-E72 WeakPolarHBondContact CD-OE2 3.35Å; R69-E72 IonicContact CZ-OE2 3.41Å; R69-E72 IonicContact NH1-OE1 2.79Å; R69-E72 IonicContact NH1-OE2 3.92Å; R69-E72 PolarHBondContact NH1-OE2 3.49Å; R69-E72 WeakPolarHBondContact O-CB 3.35Å; R69-E72 PolarHBondContact O-N 3.43Å; R69-E106 IonicContact CZ-OE1 3.52Å; R69-E106 IonicContact CZ-OE2 2.68Å; R69-E106 IonicContact NH1-OE1 3.96Å; R69-E106 PolarHBondContact NH1-OE1 2.81Å; R69-E106 IonicContact NH1-OE2 3.8Å; R69-E106 IonicContact NH2-OE1 2.68Å; R69-E106 PolarHBondContact NH2-OE1 3.19Å; R69-E106 IonicContact NH2-OE2 3.48Å
70K96.4Very high95.7Very high131 Ų13150.3 Ų50.357%0.5725%0.254SS*.G310 helixtrans-60.9-18.9173.879.7-170.6175.5-146.70113.6D68D68-K70 HydrophobicContact CB-CG 4.31Å; D68-K70 PolarHBondContact O-N 3.41Å; D68-K70 VanDerWaalsContact O-N 3.09Å; D68-K70 WeakPolarHBondContact OD1-CG 3.49Å; D68-K70 PolarHBondContact OD1-N 3.14Å; D68-K70 WeakPolarHBondContact OD2-CD 3.33Å; D68-K70 WeakPolarHBondContact OD2-CE 3.04Å; D68-K70 IonicContact OD2-NZ 3.89Å; D68-K70 PolarHBondContact OD2-NZ 2.95Å
71Y95.3Very high95.5Very high44 Ų4452.6 Ų52.617%0.17328%0.278CS..G310 helixtrans-99.18.1175.3-59.5-73.5000113.7T38 G39 S66 D68 R69 T73 C74 W75T38-Y71 WeakPolarHBondContact CG2-OH 3.35Å; G39-Y71 VanDerWaalsContact N-CE2 3.33Å; S66-Y71 VanDerWaalsContact CB-CD2 3.45Å; S66-Y71 VanDerWaalsContact OG-CD2 3.23Å; S66-Y71 WeakPolarHBondContact OG-CD2 3.39Å; D68-Y71 HydrophobicContact CB-CD2 4.14Å; D68-Y71 HydrophobicContact CB-CE2 4.38Å; D68-Y71 PolarHBondContact O-N 3.12Å; R69-Y71 PolarHBondContact O-N 3.41Å; R69-Y71 VanDerWaalsContact O-N 3.09Å; Y71-T73 PolarHBondContact O-N 2.75Å; Y71-C74 WeakPolarHBondContact O-CA 3.21Å; Y71-C74 WeakPolarHBondContact O-CB 3.49Å; Y71-C74 PolarHBondContact O-N 3.22Å; Y71-W75 PolarHBondContact O-N 2.75Å
72E92.7Very high95.5Very high87 Ų8751 Ų5141%0.40727%0.272SS..G310 helixtrans-56.1-36.7-177178.8166.3166.700112.7R69 C74 W75R69-E72 WeakPolarHBondContact CD-OE2 3.35Å; R69-E72 IonicContact CZ-OE2 3.41Å; R69-E72 IonicContact NH1-OE1 2.79Å; R69-E72 IonicContact NH1-OE2 3.92Å; R69-E72 PolarHBondContact NH1-OE2 3.49Å; R69-E72 WeakPolarHBondContact O-CB 3.35Å; R69-E72 PolarHBondContact O-N 3.43Å; E72-C74 PolarHBondContact O-N 3.11Å; E72-W75 HydrophobicContact CB-CD2 4.26Å; E72-W75 HydrophobicContact CB-CE3 4.05Å; E72-W75 HydrophobicContact CB-CH2 4.06Å; E72-W75 HydrophobicContact CB-CZ2 4.24Å; E72-W75 HydrophobicContact CB-CZ3 3.93Å; E72-W75 HydrophobicContact CG-CD2 4.36Å; E72-W75 HydrophobicContact CG-CE3 3.71Å; E72-W75 HydrophobicContact CG-CH2 4.2Å; E72-W75 HydrophobicContact CG-CZ3 3.61Å; E72-W75 PolarHBondContact O-N 3.45Å; E72-W75 VanDerWaalsContact O-N 3.14Å
73T94.2Very high95.4Very high127 Ų12752.6 Ų52.678%0.77928%0.279SS*.G310 helixtrans-64.3-21175.9580000113.6Y71Y71-T73 PolarHBondContact O-N 2.75Å
74C93.4Very high95.3Very high55 Ų5550.4 Ų50.437%0.37227%0.271SS..G310 helixtrans-89.7-18.1177.5-570000113Y71 E72 A77 I78Y71-C74 WeakPolarHBondContact O-CA 3.21Å; Y71-C74 WeakPolarHBondContact O-CB 3.49Å; Y71-C74 PolarHBondContact O-N 3.22Å; E72-C74 PolarHBondContact O-N 3.11Å; C74-A77 WeakPolarHBondContact O-CB 3.16Å; C74-A77 PolarHBondContact O-N 3.48Å; C74-A77 VanDerWaalsContact O-N 3.12Å; C74-I78 HydrophobicContact CB-CD1 4.26Å; C74-I78 PolarHBondContact O-N 3.27Å; C74-I78 VanDerWaalsContact O-N 3.07Å
75W93.3Very high95.4Very high7 Ų750.4 Ų50.43%0.02727%0.271CS..Hα-helixtrans-58.8-40.9-175.4-64.1-17.5000114.1Y71 E72 A77 I78 F79 W103 E106Y71-W75 PolarHBondContact O-N 2.75Å; E72-W75 HydrophobicContact CB-CD2 4.26Å; E72-W75 HydrophobicContact CB-CE3 4.05Å; E72-W75 HydrophobicContact CB-CH2 4.06Å; E72-W75 HydrophobicContact CB-CZ2 4.24Å; E72-W75 HydrophobicContact CB-CZ3 3.93Å; E72-W75 HydrophobicContact CG-CD2 4.36Å; E72-W75 HydrophobicContact CG-CE3 3.71Å; E72-W75 HydrophobicContact CG-CH2 4.2Å; E72-W75 HydrophobicContact CG-CZ3 3.61Å; E72-W75 PolarHBondContact O-N 3.45Å; E72-W75 VanDerWaalsContact O-N 3.14Å; W75-A77 PolarHBondContact O-N 3.04Å; W75-I78 PolarHBondContact O-N 3.35Å; W75-I78 VanDerWaalsContact O-N 3.07Å; W75-F79 HydrophobicContact CB-CD2 4.1Å; W75-F79 HydrophobicContact CB-CE2 3.72Å; W75-F79 HydrophobicContact CB-CZ 4.3Å; W75-F79 WeakPolarHBondContact O-CB 3.26Å; W75-F79 WeakPolarHBondContact O-CD2 2.96Å; W75-F79 VanDerWaalsContact O-CG 3.26Å; W75-F79 WeakPolarHBondContact O-CG 3.46Å; W75-F79 PolarHBondContact O-N 2.96Å; W75-W103 AromaticContact CD2-CH2 3.84Å; W75-W103 HydrophobicContact CD2-CH2 3.84Å; W75-W103 AromaticContact CD2-CZ3 3.74Å; W75-W103 HydrophobicContact CD2-CZ3 3.74Å; W75-W103 AromaticContact CE2-CH2 3.27Å; W75-W103 AromaticContact CE2-CZ3 3.7Å; W75-W103 HydrophobicContact CE3-CH2 4.16Å; W75-W103 AromaticContact CE3-CZ3 3.84Å; W75-W103 HydrophobicContact CE3-CZ3 3.84Å; W75-W103 HydrophobicContact CG-CZ3 4.43Å; W75-W103 AromaticContact CH2-CH2 3.47Å; W75-W103 HydrophobicContact CH2-CH2 3.47Å; W75-W103 VanDerWaalsContact CH2-CH2 3.47Å; W75-W103 AromaticContact CH2-CZ2 3.73Å; W75-W103 HydrophobicContact CH2-CZ2 3.73Å; W75-W103 AromaticContact CH2-CZ3 3.9Å; W75-W103 HydrophobicContact CH2-CZ3 3.9Å; W75-W103 AromaticContact CZ2-CH2 3.09Å; W75-W103 HydrophobicContact CZ2-CH2 3.09Å; W75-W103 AromaticContact CZ2-CZ2 3.58Å; W75-W103 HydrophobicContact CZ2-CZ2 3.58Å; W75-W103 AromaticContact CZ2-CZ3 3.82Å; W75-W103 HydrophobicContact CZ2-CZ3 3.82Å; W75-W103 HydrophobicContact CZ3-CE3 4.46Å; W75-W103 AromaticContact CZ3-CH2 4Å; W75-W103 HydrophobicContact CZ3-CH2 4Å; W75-W103 HydrophobicContact CZ3-CZ2 4.5Å; W75-W103 AromaticContact CZ3-CZ3 3.93Å; W75-W103 HydrophobicContact CZ3-CZ3 3.93Å; W75-W103 AromaticContact NE1-CH2 3.76Å; W75-E106 WeakPolarHBondContact CZ3-OE2 3.42Å
76P92.9Very high95.4Very high80 Ų8050.5 Ų50.552%0.51927%0.271SS..Hα-helixtrans-56.8-38.4175.8-26.935.9000113.3R80P76-R80 PolarHBondContact O-N 2.91Å; P76-R80 VanDerWaalsContact O-N 3.14Å
77A94.1Very high95.5Very high72 Ų7250.4 Ų50.460%0.59527%0.271SS*.Hα-helixtrans-70.4-40.3176.400000111.8C74 W75 F79 R80C74-A77 WeakPolarHBondContact O-CB 3.16Å; C74-A77 PolarHBondContact O-N 3.48Å; C74-A77 VanDerWaalsContact O-N 3.12Å; W75-A77 PolarHBondContact O-N 3.04Å; A77-F79 VanDerWaalsContact C-N 3.32Å; A77-F79 PolarHBondContact O-N 3.4Å; A77-R80 PolarHBondContact O-N 3.42Å
78I96.1Very high95.6Very high11 Ų1150 Ų506%0.05627%0.266CS..Hα-helixtrans-62.3-41.4175.1-68.8163.9000110.6K5 V7 V40 W63 A65 C74 W75K5-I78 WeakPolarHBondContact CE-O 3.44Å; K5-I78 PolarHBondContact NZ-O 3.38Å; V7-I78 HydrophobicContact CG1-CG2 3.75Å; V7-I78 HydrophobicContact CG2-CG2 4.29Å; V40-I78 HydrophobicContact CB-CD1 4.04Å; V40-I78 HydrophobicContact CB-CG1 4.33Å; V40-I78 HydrophobicContact CG1-CD1 4.34Å; V40-I78 HydrophobicContact CG1-CG1 4.29Å; V40-I78 HydrophobicContact CG2-CG2 4.44Å; W63-I78 HydrophobicContact CE3-CG2 4.17Å; A65-I78 HydrophobicContact CB-CG2 4.42Å; C74-I78 HydrophobicContact CB-CD1 4.26Å; C74-I78 PolarHBondContact O-N 3.27Å; C74-I78 VanDerWaalsContact O-N 3.07Å; W75-I78 PolarHBondContact O-N 3.35Å; W75-I78 VanDerWaalsContact O-N 3.07Å
79F96.6Very high95.6Very high2 Ų248.2 Ų48.21%0.00926%0.256CS..Hα-helixtrans-72.3-26.2-179.5-69.9-38.2000114.4V7 V9 W75 A77 G81 S82 W103 P108 L111V7-F79 HydrophobicContact CB-CD1 4.23Å; V7-F79 HydrophobicContact CB-CE1 4.45Å; V7-F79 HydrophobicContact CG1-CD1 3.87Å; V7-F79 HydrophobicContact CG1-CE1 3.79Å; V7-F79 HydrophobicContact CG2-CD1 4.37Å; V9-F79 HydrophobicContact CG1-CE1 3.58Å; V9-F79 HydrophobicContact CG1-CZ 3.91Å; W75-F79 HydrophobicContact CB-CD2 4.1Å; W75-F79 HydrophobicContact CB-CE2 3.72Å; W75-F79 HydrophobicContact CB-CZ 4.3Å; W75-F79 WeakPolarHBondContact O-CB 3.26Å; W75-F79 WeakPolarHBondContact O-CD2 2.96Å; W75-F79 VanDerWaalsContact O-CG 3.26Å; W75-F79 WeakPolarHBondContact O-CG 3.46Å; W75-F79 PolarHBondContact O-N 2.96Å; A77-F79 VanDerWaalsContact C-N 3.32Å; A77-F79 PolarHBondContact O-N 3.4Å; F79-G81 PolarHBondContact O-N 2.99Å; F79-S82 VanDerWaalsContact O-CB 3.32Å; F79-S82 WeakPolarHBondContact O-CB 3.47Å; F79-S82 PolarHBondContact O-N 3Å; F79-S82 PolarHBondContact O-OG 3.1Å; F79-W103 HydrophobicContact CZ-CZ3 4.32Å; F79-P108 HydrophobicContact CB-CG 4.28Å; F79-P108 HydrophobicContact CD2-CG 3.83Å; F79-P108 HydrophobicContact CG-CG 4.43Å; F79-L111 HydrophobicContact CB-CD1 4.07Å; F79-L111 HydrophobicContact CB-CD2 4.39Å; F79-L111 WeakPolarHBondContact O-CD2 3.49Å
80R95.1Very high95.6Very high204 Ų20444.2 Ų44.277%0.7724%0.242SC*.THydrogen-bonded Turntrans-54.7126.9-175.5-166.8178.8105.8169.45.5111.8K5 P76 A77 S82K5-R80 PolarHBondContact NZ-O 2.87Å; P76-R80 PolarHBondContact O-N 2.91Å; P76-R80 VanDerWaalsContact O-N 3.14Å; A77-R80 PolarHBondContact O-N 3.42Å; R80-S82 VanDerWaalsContact C-N 3.28Å; R80-S82 PolarHBondContact O-N 2.98Å
81G93.9Very high95.4Very high49 Ų4938.7 Ų38.751%0.50522%0.22SC..THydrogen-bonded Turntrans71.618.2178.300000114.6F79 H83F79-G81 PolarHBondContact O-N 2.99Å; G81-H83 PolarHBondContact O-CE1 3.25Å
82S97.1Very high95.1Very high9 Ų938.2 Ų38.26%0.06322%0.22CC..  trans-66.6137.4172.7-550000110.5V7 F79 R80V7-S82 WeakPolarHBondContact CG2-OG 3.24Å; F79-S82 VanDerWaalsContact O-CB 3.32Å; F79-S82 WeakPolarHBondContact O-CB 3.47Å; F79-S82 PolarHBondContact O-N 3Å; F79-S82 PolarHBondContact O-OG 3.1Å; R80-S82 VanDerWaalsContact C-N 3.28Å; R80-S82 PolarHBondContact O-N 2.98Å
83H96.5Very high95.1Very high34 Ų3436.3 Ų36.316%0.15721%0.212CC..SBendtrans-93-19.8175.4-55.388.7000111.8H3 L4 K5 G81 L113 Q117 V168 R172H3-H83 AromaticContact CD2-CE1 3.77Å; H3-H83 AromaticContact NE2-CE1 3.47Å; H3-H83 PolarHBondContact NE2-CE1 2.74Å; H3-H83 AromaticContact NE2-NE2 3.94Å; L4-H83 HydrophobicContact CD1-CB 3.59Å; L4-H83 HydrophobicContact CG-CB 4.15Å; K5-H83 PolarHBondContact N-ND1 3.46Å; K5-H83 PolarHBondContact O-N 3.33Å; G81-H83 PolarHBondContact O-CE1 3.25Å; H83-L113 WeakPolarHBondContact O-CD2 3.23Å; H83-Q117 PolarHBondContact O-NE2 3.48Å; H83-Q117 VanDerWaalsContact O-NE2 3.09Å; H83-V168 HydrophobicContact CB-CG1 4.14Å; H83-V168 WeakPolarHBondContact O-CG1 3.29Å; H83-R172 PolarHBondContact CE1-NH1 3.34Å; H83-R172 VanDerWaalsContact CE1-NH1 3.26Å; H83-R172 VanDerWaalsContact NE2-CZ 3.27Å; H83-R172 PolarHBondContact NE2-NH1 3.11Å
84G97.7Very high94.7Very high0 Ų034.1 Ų34.10%020%0.2CC..EExtended strand (participates in β ladder)trans-161.516617200000112.2K5 L6 V7 Q117K5-G84 PolarHBondContact O-N 3.28Å; L6-G84 WeakPolarHBondContact CA-O 3.4Å; V7-G84 PolarHBondContact N-O 2.98Å; V7-G84 VanDerWaalsContact N-O 3.16Å; G84-Q117 CarbonylContact C-O 3.53Å; G84-Q117 WeakPolarHBondContact CA-O 3.33Å
85V98.2Very high94.7Very high0 Ų039.2 Ų39.20%021%0.213CC..EExtended strand (participates in β ladder)trans-125.4134.8179.7179.70000109.7V7 V9 F87 V107 L113 Q117 M118 C119V7-V85 WeakPolarHBondContact O-CA 3.28Å; V9-V85 HydrophobicContact CG2-CG1 3.94Å; V85-F87 HydrophobicContact CB-CE2 4.3Å; V85-F87 HydrophobicContact CB-CZ 4.35Å; V85-F87 HydrophobicContact CG1-CD1 4.26Å; V85-F87 HydrophobicContact CG1-CD2 4.2Å; V85-F87 HydrophobicContact CG1-CE1 3.84Å; V85-F87 HydrophobicContact CG1-CE2 3.79Å; V85-F87 HydrophobicContact CG1-CG 4.42Å; V85-F87 HydrophobicContact CG1-CZ 3.59Å; V85-V107 HydrophobicContact CG1-CG2 4.13Å; V85-V107 HydrophobicContact CG2-CG1 4.24Å; V85-V107 HydrophobicContact CG2-CG2 4.35Å; V85-L113 HydrophobicContact CG2-CD1 3.61Å; V85-Q117 PolarHBondContact N-O 2.97Å; V85-M118 CarbonylContact O-C 3.57Å; V85-M118 WeakPolarHBondContact O-CA 3.12Å; V85-C119 PolarHBondContact O-N 3.4Å
86V98.6Very high94.7Very high1 Ų139.3 Ų39.31%0.00621%0.214CC..EExtended strand (participates in β ladder)trans-115.1111.8175.5-174.80000107.9V7 V8 V9 V88 C119 I121 F161 F164V7-V86 PolarHBondContact O-N 3.47Å; V8-V86 CarbonylContact C-O 3.51Å; V8-V86 VanDerWaalsContact CA-O 3.32Å; V8-V86 WeakPolarHBondContact CA-O 3.26Å; V8-V86 HydrophobicContact CG1-CB 4.37Å; V8-V86 HydrophobicContact CG1-CG1 4.41Å; V8-V86 HydrophobicContact CG2-CB 4.17Å; V9-V86 PolarHBondContact N-O 2.64Å; V86-V88 HydrophobicContact CG1-CG2 4.29Å; V86-C119 CarbonylContact C-O 3.45Å; V86-C119 WeakPolarHBondContact CA-O 3.42Å; V86-I121 HydrophobicContact CG1-CD1 3.5Å; V86-I121 VanDerWaalsContact CG1-CD1 3.5Å; V86-I121 HydrophobicContact CG1-CG1 3.82Å; V86-F161 HydrophobicContact CG1-CE2 4.19Å; V86-F161 HydrophobicContact CG2-CE2 3.75Å; V86-F161 HydrophobicContact CG2-CZ 4Å; V86-F164 HydrophobicContact CG2-CE1 3.97Å
87F98Very high94.6Very high0 Ų036.4 Ų36.40%019%0.194CC..EExtended strand (participates in β ladder)trans-89.6138.1173-54.2-86.7000110V9 V85 L100 W103 Y104 V107 M118 C119 I120 I121V9-F87 HydrophobicContact CG2-CD1 3.52Å; V9-F87 HydrophobicContact CG2-CE1 3.85Å; V9-F87 HydrophobicContact CG2-CG 4.33Å; V9-F87 CarbonylContact O-C 3.59Å; V9-F87 WeakPolarHBondContact O-CA 3.45Å; V85-F87 HydrophobicContact CB-CE2 4.3Å; V85-F87 HydrophobicContact CB-CZ 4.35Å; V85-F87 HydrophobicContact CG1-CD1 4.26Å; V85-F87 HydrophobicContact CG1-CD2 4.2Å; V85-F87 HydrophobicContact CG1-CE1 3.84Å; V85-F87 HydrophobicContact CG1-CE2 3.79Å; V85-F87 HydrophobicContact CG1-CG 4.42Å; V85-F87 HydrophobicContact CG1-CZ 3.59Å; F87-L100 HydrophobicContact CB-CD1 3.33Å; F87-L100 HydrophobicContact CD1-CD1 4.23Å; F87-L100 HydrophobicContact CG-CD1 3.98Å; F87-W103 HydrophobicContact CD1-CB 4.05Å; F87-W103 HydrophobicContact CE1-CB 4.25Å; F87-Y104 HydrophobicContact CE2-CD2 4.18Å; F87-Y104 AromaticContact CZ-CD2 3.87Å; F87-Y104 HydrophobicContact CZ-CD2 3.87Å; F87-V107 HydrophobicContact CE1-CG2 3.73Å; F87-V107 HydrophobicContact CZ-CG2 3.6Å; F87-M118 HydrophobicContact CE2-CB 4.31Å; F87-M118 HydrophobicContact CE2-CG 4.41Å; F87-M118 HydrophobicContact CE2-SD 4.24Å; F87-C119 PolarHBondContact N-O 2.93Å; F87-I120 HydrophobicContact CB-CG1 4.17Å; F87-I120 HydrophobicContact CD2-CG1 4.07Å; F87-I120 CarbonylContact O-C 3.57Å; F87-I120 WeakPolarHBondContact O-CA 3.41Å; F87-I121 PolarHBondContact O-N 3.17Å
88V97.5Very high94.5Very high0 Ų038 Ų380%019%0.192CC..EExtended strand (participates in β ladder)trans-128131179.5-172.90000109.6V8 V9 G10 P11 C14 K16 I19 V86 I121 H123V8-V88 HydrophobicContact CG1-CG2 3.67Å; V9-V88 PolarHBondContact O-N 3.13Å; G10-V88 WeakPolarHBondContact CA-O 3.39Å; P11-V88 VanDerWaalsContact CD-O 3.31Å; P11-V88 WeakPolarHBondContact CD-O 3.23Å; C14-V88 HydrophobicContact CB-CG1 4.41Å; C14-V88 PolarHBondContact SG-O 3.33Å; K16-V88 HydrophobicContact CG-CB 3.87Å; K16-V88 HydrophobicContact CG-CG1 4.37Å; K16-V88 HydrophobicContact CG-CG2 4.02Å; I19-V88 HydrophobicContact CD1-CG1 3.7Å; I19-V88 HydrophobicContact CD1-CG2 4.39Å; V86-V88 HydrophobicContact CG1-CG2 4.29Å; V88-I121 WeakPolarHBondContact CA-O 3.11Å; V88-I121 HydrophobicContact CG2-CB 4.33Å; V88-H123 HydrophobicContact CG1-CB 4.02Å
89Y95.7Very high94.4Very high5 Ų539.9 Ų39.92%0.0220%0.202CC..EExtended strand (participates in β ladder)trans-136.3160.2173.982.8-80.3000110.3P91 I97 L100 I120 I121 C122 H123 L136Y89-P91 HydrophobicContact CE2-CB 4.17Å; Y89-I97 HydrophobicContact CD2-CG1 4.3Å; Y89-I97 HydrophobicContact CE2-CG1 4.17Å; Y89-L100 HydrophobicContact CD1-CD2 3.78Å; Y89-L100 HydrophobicContact CE1-CD2 4.17Å; Y89-L100 HydrophobicContact CG-CD2 4.19Å; Y89-I120 HydrophobicContact CD1-CG2 3.93Å; Y89-I120 HydrophobicContact CE1-CG2 3.81Å; Y89-I121 PolarHBondContact N-O 3.1Å; Y89-I121 VanDerWaalsContact N-O 3.1Å; Y89-C122 HydrophobicContact CD1-CB 4.37Å; Y89-C122 HydrophobicContact CE1-CB 3.53Å; Y89-C122 VanDerWaalsContact CZ-SG 3.59Å; Y89-C122 PolarHBondContact OH-SG 3.39Å; Y89-C122 VanDerWaalsContact OH-SG 3.39Å; Y89-H123 PolarHBondContact O-N 2.82Å; Y89-L136 HydrophobicContact CE1-CD1 4.34Å; Y89-L136 HydrophobicContact CE1-CD2 4.47Å
90N93.8Very high94.2Very high11 Ų1139.8 Ų39.86%0.05920%0.202CC..  trans-110.4116.6176.3172.111.7000107.8C14 D92 N93 H96 H123C14-N90 HydrophobicContact CB-CB 4.36Å; N90-D92 PolarHBondContact O-N 2.99Å; N90-D92 WeakPolarHBondContact OD1-CB 3.18Å; N90-D92 PolarHBondContact OD1-N 3.46Å; N90-D92 PolarHBondContact OD1-OD2 3.03Å; N90-N93 PolarHBondContact O-N 3.42Å; N90-N93 VanDerWaalsContact O-N 3.11Å; N90-H96 WeakPolarHBondContact CB-ND1 3.18Å; N90-H96 PolarHBondContact N-ND1 2.95Å; N90-H123 WeakPolarHBondContact CA-O 3.12Å; N90-H123 PolarHBondContact OD1-O 2.79Å
91P91.6Very high94.1Very high15 Ų1530.9 Ų30.910%0.09717%0.169CC..THydrogen-bonded Turntrans-66.3-18.9-177.130.3-37.5000113.2Y89 N93 C122 H123Y89-P91 HydrophobicContact CE2-CB 4.17Å; P91-N93 VanDerWaalsContact C-N 3.27Å; P91-N93 PolarHBondContact O-N 3.31Å; P91-C122 VanDerWaalsContact CG-SG 3.57Å; P91-H123 VanDerWaalsContact CD-O 3.31Å; P91-H123 WeakPolarHBondContact CD-O 3.25Å
92D90.3Very high94.1Very high33 Ų3331 Ų3118%0.17616%0.158CC..THydrogen-bonded Turntrans-75.4-16.9176.5-64.7-61000112.8N90 T128 S129N90-D92 PolarHBondContact O-N 2.99Å; N90-D92 WeakPolarHBondContact OD1-CB 3.18Å; N90-D92 PolarHBondContact OD1-N 3.46Å; N90-D92 PolarHBondContact OD1-OD2 3.03Å; D92-T128 WeakPolarHBondContact OD2-CB 3.37Å; D92-T128 PolarHBondContact OD2-OG1 3.37Å; D92-S129 PolarHBondContact OD1-OG 3.37Å
93N91.3Very high93.9Very high47 Ų4730.7 Ų30.725%0.25116%0.155SC..SBendtrans-99.1110172.6-172.9-16.5000110N90 P91 Y95 H96N90-N93 PolarHBondContact O-N 3.42Å; N90-N93 VanDerWaalsContact O-N 3.11Å; P91-N93 VanDerWaalsContact C-N 3.27Å; P91-N93 PolarHBondContact O-N 3.31Å; N93-Y95 PolarHBondContact O-N 3.21Å; N93-Y95 VanDerWaalsContact OD1-CD2 3.29Å; N93-Y95 WeakPolarHBondContact OD1-CD2 3.27Å; N93-Y95 PolarHBondContact OD1-N 3.3Å; N93-Y95 VanDerWaalsContact OD1-N 3.08Å; N93-H96 HydrophobicContact CB-CB 4.31Å; N93-H96 PolarHBondContact ND2-CD2 3.38Å; N93-H96 PolarHBondContact ND2-NE2 2.64Å; N93-H96 WeakPolarHBondContact O-CB 3.45Å; N93-H96 PolarHBondContact O-N 2.89Å; N93-H96 VanDerWaalsContact O-N 3.1Å
94P87.7Confident93.8Very high81 Ų8131.9 Ų31.953%0.52616%0.159SC..THydrogen-bonded Turntrans-62.5-25.9-176.526-34.8000113.6H96P94-H96 VanDerWaalsContact C-N 3.31Å; P94-H96 PolarHBondContact O-N 3.16Å
95Y92.2Very high93.4Very high163 Ų16339.4 Ų39.464%0.63919%0.187SC*.Hα-helixtrans-75.8-19.4179.3-55.7-68.9000113.1N93 I97 D98 D99N93-Y95 PolarHBondContact O-N 3.21Å; N93-Y95 VanDerWaalsContact OD1-CD2 3.29Å; N93-Y95 WeakPolarHBondContact OD1-CD2 3.27Å; N93-Y95 PolarHBondContact OD1-N 3.3Å; N93-Y95 VanDerWaalsContact OD1-N 3.08Å; Y95-I97 PolarHBondContact O-N 3.11Å; Y95-D98 PolarHBondContact O-N 2.87Å; Y95-D99 PolarHBondContact O-N 2.88Å; Y95-D99 VanDerWaalsContact O-N 3.08Å
96H94.1Very high93.1Very high8 Ų841.8 Ų41.84%0.03720%0.199CC..Hα-helixtrans-70.1-20.3-175.2-77.2-163.8000113.6P11 N12 N90 N93 P94 L100P11-H96 WeakPolarHBondContact CB-NE2 3.22Å; P11-H96 HydrophobicContact CG-CB 4.06Å; N12-H96 PolarHBondContact O-CE1 3.4Å; N12-H96 PolarHBondContact O-NE2 3.22Å; N90-H96 WeakPolarHBondContact CB-ND1 3.18Å; N90-H96 PolarHBondContact N-ND1 2.95Å; N93-H96 HydrophobicContact CB-CB 4.31Å; N93-H96 PolarHBondContact ND2-CD2 3.38Å; N93-H96 PolarHBondContact ND2-NE2 2.64Å; N93-H96 WeakPolarHBondContact O-CB 3.45Å; N93-H96 PolarHBondContact O-N 2.89Å; N93-H96 VanDerWaalsContact O-N 3.1Å; P94-H96 VanDerWaalsContact C-N 3.31Å; P94-H96 PolarHBondContact O-N 3.16Å; H96-L100 VanDerWaalsContact O-CB 3.29Å; H96-L100 WeakPolarHBondContact O-CB 3.22Å; H96-L100 PolarHBondContact O-N 2.95Å
97I90.7Very high92.6Very high20 Ų2042.5 Ų42.510%0.10320%0.203CC..Hα-helixtrans-70.7-49.8174.8-63.1170.1000109Y89 Y95 D99 L100 H101 V134 L136Y89-I97 HydrophobicContact CD2-CG1 4.3Å; Y89-I97 HydrophobicContact CE2-CG1 4.17Å; Y95-I97 PolarHBondContact O-N 3.11Å; I97-D99 VanDerWaalsContact C-N 3.27Å; I97-D99 PolarHBondContact O-N 2.87Å; I97-L100 WeakPolarHBondContact O-CA 3.33Å; I97-L100 VanDerWaalsContact O-CB 3.29Å; I97-L100 WeakPolarHBondContact O-CB 3.5Å; I97-L100 PolarHBondContact O-N 3.05Å; I97-H101 PolarHBondContact O-CD2 3.23Å; I97-H101 PolarHBondContact O-N 3.35Å; I97-H101 VanDerWaalsContact O-N 3.12Å; I97-V134 HydrophobicContact CD1-CB 3.54Å; I97-V134 HydrophobicContact CD1-CG1 3.92Å; I97-V134 HydrophobicContact CD1-CG2 3.93Å; I97-L136 HydrophobicContact CG2-CD2 4.18Å
98D91.9Very high91.9Very high105 Ų10544.2 Ų44.256%0.56121%0.214SC*.Hα-helixtrans-59.8-40.5176.4-67.2-26.3000111.4Y95 H101 N102Y95-D98 PolarHBondContact O-N 2.87Å; D98-H101 WeakPolarHBondContact O-CB 3.16Å; D98-H101 PolarHBondContact O-N 2.81Å; D98-N102 PolarHBondContact O-N 3.09Å; D98-N102 VanDerWaalsContact O-N 3.13Å; D98-N102 PolarHBondContact O-ND2 3.09Å
99D93.5Very high91.4Very high50 Ų5049.9 Ų49.927%0.26725%0.253SS..Hα-helixtrans-64.5-38.8173.9-72.3-36.4000112.6P11 Y95 I97 H101 N102 W103P11-D99 HydrophobicContact CB-CB 4.42Å; P11-D99 HydrophobicContact CG-CB 3.48Å; P11-D99 VanDerWaalsContact CG-CB 3.48Å; Y95-D99 PolarHBondContact O-N 2.88Å; Y95-D99 VanDerWaalsContact O-N 3.08Å; I97-D99 VanDerWaalsContact C-N 3.27Å; I97-D99 PolarHBondContact O-N 2.87Å; D99-H101 PolarHBondContact O-N 3.02Å; D99-N102 WeakPolarHBondContact O-CA 3.4Å; D99-N102 WeakPolarHBondContact O-CB 3.31Å; D99-N102 PolarHBondContact O-N 3.21Å; D99-W103 PolarHBondContact O-N 3.19Å
100L93.6Very high90.8Very high0 Ų054.7 Ų54.70%029%0.288CS..Hα-helixtrans-57.7-39.9175.3177.267.4000111F87 Y89 H96 I97 W103 Y104 I120 L136 L140F87-L100 HydrophobicContact CB-CD1 3.33Å; F87-L100 HydrophobicContact CD1-CD1 4.23Å; F87-L100 HydrophobicContact CG-CD1 3.98Å; Y89-L100 HydrophobicContact CD1-CD2 3.78Å; Y89-L100 HydrophobicContact CE1-CD2 4.17Å; Y89-L100 HydrophobicContact CG-CD2 4.19Å; H96-L100 VanDerWaalsContact O-CB 3.29Å; H96-L100 WeakPolarHBondContact O-CB 3.22Å; H96-L100 PolarHBondContact O-N 2.95Å; I97-L100 WeakPolarHBondContact O-CA 3.33Å; I97-L100 VanDerWaalsContact O-CB 3.29Å; I97-L100 WeakPolarHBondContact O-CB 3.5Å; I97-L100 PolarHBondContact O-N 3.05Å; L100-W103 PolarHBondContact O-N 2.87Å; L100-Y104 WeakPolarHBondContact O-CB 3.45Å; L100-Y104 PolarHBondContact O-N 3.31Å; L100-I120 HydrophobicContact CD1-CG2 4.48Å; L100-I120 HydrophobicContact CD2-CG2 3.99Å; L100-L136 HydrophobicContact CD2-CD1 4.22Å; L100-L136 HydrophobicContact CD2-CD2 3.77Å; L100-L140 HydrophobicContact CD2-CD1 3.81Å; L100-L140 HydrophobicContact CG-CD1 4.01Å
101H92Very high90.6Very high17 Ų1755.9 Ų55.98%0.07929%0.294CS..Hα-helixtrans-63.8-40.4172.7-75.1-72000113.1I97 D98 D99 Y104 R105 P137 D139 L140I97-H101 PolarHBondContact O-CD2 3.23Å; I97-H101 PolarHBondContact O-N 3.35Å; I97-H101 VanDerWaalsContact O-N 3.12Å; D98-H101 WeakPolarHBondContact O-CB 3.16Å; D98-H101 PolarHBondContact O-N 2.81Å; D99-H101 PolarHBondContact O-N 3.02Å; H101-Y104 PolarHBondContact O-N 2.94Å; H101-R105 WeakPolarHBondContact O-CG 3.49Å; H101-R105 PolarHBondContact O-N 3.38Å; H101-R105 VanDerWaalsContact O-N 3.13Å; H101-P137 VanDerWaalsContact CE1-CB 3.46Å; H101-P137 WeakPolarHBondContact CE1-CB 3.42Å; H101-P137 WeakPolarHBondContact CE1-CD 3.35Å; H101-P137 WeakPolarHBondContact CE1-CG 3.5Å; H101-P137 WeakPolarHBondContact NE2-CD 3.33Å; H101-P137 WeakPolarHBondContact NE2-CG 3.32Å; H101-D139 IonicContact CE1-OD1 3.76Å; H101-D139 PolarHBondContact CE1-OD1 3.3Å; H101-D139 IonicContact ND1-OD1 3.25Å; H101-D139 IonicContact ND1-OD2 3.19Å; H101-L140 WeakPolarHBondContact CE1-CD1 3.48Å
102N93.1Very high90.5Very high51 Ų5158.3 Ų58.327%0.27332%0.322SS..Hα-helixtrans-61.8-49.2175.6-67.6-37.2000110.5D98 D99 Y104 R105 E106D98-N102 PolarHBondContact O-N 3.09Å; D98-N102 VanDerWaalsContact O-N 3.13Å; D98-N102 PolarHBondContact O-ND2 3.09Å; D99-N102 WeakPolarHBondContact O-CA 3.4Å; D99-N102 WeakPolarHBondContact O-CB 3.31Å; D99-N102 PolarHBondContact O-N 3.21Å; N102-Y104 VanDerWaalsContact C-N 3.33Å; N102-Y104 PolarHBondContact O-N 3.03Å; N102-R105 PolarHBondContact O-N 3.14Å; N102-R105 VanDerWaalsContact O-N 3.13Å; N102-R105 PolarHBondContact OD1-NH2 3.43Å; N102-E106 WeakPolarHBondContact O-CB 2.85Å; N102-E106 VanDerWaalsContact O-CD 3.3Å; N102-E106 WeakPolarHBondContact O-CG 3.32Å; N102-E106 PolarHBondContact O-N 3.32Å
103W93.8Very high90.6Very high3 Ų358 Ų581%0.01132%0.32CS..Hα-helixtrans-58-43.1176.9-81.4108.5000112.8V9 W75 F79 F87 D99 L100 R105 E106 V107V9-W103 HydrophobicContact CB-CD2 4.04Å; V9-W103 HydrophobicContact CB-CE3 3.58Å; V9-W103 HydrophobicContact CB-CH2 4.25Å; V9-W103 HydrophobicContact CB-CZ3 3.69Å; V9-W103 HydrophobicContact CG1-CE3 4.01Å; V9-W103 HydrophobicContact CG1-CH2 4.4Å; V9-W103 HydrophobicContact CG1-CZ3 3.72Å; V9-W103 HydrophobicContact CG2-CD2 4.38Å; V9-W103 HydrophobicContact CG2-CE3 3.99Å; W75-W103 AromaticContact CD2-CH2 3.84Å; W75-W103 HydrophobicContact CD2-CH2 3.84Å; W75-W103 AromaticContact CD2-CZ3 3.74Å; W75-W103 HydrophobicContact CD2-CZ3 3.74Å; W75-W103 AromaticContact CE2-CH2 3.27Å; W75-W103 AromaticContact CE2-CZ3 3.7Å; W75-W103 HydrophobicContact CE3-CH2 4.16Å; W75-W103 AromaticContact CE3-CZ3 3.84Å; W75-W103 HydrophobicContact CE3-CZ3 3.84Å; W75-W103 HydrophobicContact CG-CZ3 4.43Å; W75-W103 AromaticContact CH2-CH2 3.47Å; W75-W103 HydrophobicContact CH2-CH2 3.47Å; W75-W103 VanDerWaalsContact CH2-CH2 3.47Å; W75-W103 AromaticContact CH2-CZ2 3.73Å; W75-W103 HydrophobicContact CH2-CZ2 3.73Å; W75-W103 AromaticContact CH2-CZ3 3.9Å; W75-W103 HydrophobicContact CH2-CZ3 3.9Å; W75-W103 AromaticContact CZ2-CH2 3.09Å; W75-W103 HydrophobicContact CZ2-CH2 3.09Å; W75-W103 AromaticContact CZ2-CZ2 3.58Å; W75-W103 HydrophobicContact CZ2-CZ2 3.58Å; W75-W103 AromaticContact CZ2-CZ3 3.82Å; W75-W103 HydrophobicContact CZ2-CZ3 3.82Å; W75-W103 HydrophobicContact CZ3-CE3 4.46Å; W75-W103 AromaticContact CZ3-CH2 4Å; W75-W103 HydrophobicContact CZ3-CH2 4Å; W75-W103 HydrophobicContact CZ3-CZ2 4.5Å; W75-W103 AromaticContact CZ3-CZ3 3.93Å; W75-W103 HydrophobicContact CZ3-CZ3 3.93Å; W75-W103 AromaticContact NE1-CH2 3.76Å; F79-W103 HydrophobicContact CZ-CZ3 4.32Å; F87-W103 HydrophobicContact CD1-CB 4.05Å; F87-W103 HydrophobicContact CE1-CB 4.25Å; D99-W103 PolarHBondContact O-N 3.19Å; L100-W103 PolarHBondContact O-N 2.87Å; W103-R105 VanDerWaalsContact C-N 3.32Å; W103-R105 PolarHBondContact O-N 2.97Å; W103-E106 PolarHBondContact O-N 3.2Å; W103-V107 PolarHBondContact O-N 2.68Å
104Y93.5Very high90.8Very high60 Ų6057.2 Ų57.224%0.23532%0.318CS..Hα-helixtrans-59.3-43.1176.6176.1-114.8000112F87 L100 H101 N102 E106 M118 L140 I143F87-Y104 HydrophobicContact CE2-CD2 4.18Å; F87-Y104 AromaticContact CZ-CD2 3.87Å; F87-Y104 HydrophobicContact CZ-CD2 3.87Å; L100-Y104 WeakPolarHBondContact O-CB 3.45Å; L100-Y104 PolarHBondContact O-N 3.31Å; H101-Y104 PolarHBondContact O-N 2.94Å; N102-Y104 VanDerWaalsContact C-N 3.33Å; N102-Y104 PolarHBondContact O-N 3.03Å; Y104-E106 VanDerWaalsContact C-N 3.32Å; Y104-E106 PolarHBondContact O-N 3.07Å; Y104-M118 HydrophobicContact CD2-SD 4.41Å; Y104-M118 HydrophobicContact CE2-SD 3.86Å; Y104-L140 HydrophobicContact CD1-CD2 3.75Å; Y104-L140 HydrophobicContact CD2-CD2 3.94Å; Y104-L140 HydrophobicContact CE1-CD2 4.19Å; Y104-L140 HydrophobicContact CE2-CD2 4.38Å; Y104-L140 HydrophobicContact CG-CD2 3.61Å; Y104-I143 HydrophobicContact CD2-CD1 3.99Å; Y104-I143 HydrophobicContact CE2-CD1 3.66Å
105R91.2Very high91Very high157 Ų15757 Ų5759%0.59231%0.31SS*.Hα-helixtrans-70.6-25.9177-71.9-171.3-68.3-99.14.1114.1H101 N102 W103 V107H101-R105 WeakPolarHBondContact O-CG 3.49Å; H101-R105 PolarHBondContact O-N 3.38Å; H101-R105 VanDerWaalsContact O-N 3.13Å; N102-R105 PolarHBondContact O-N 3.14Å; N102-R105 VanDerWaalsContact O-N 3.13Å; N102-R105 PolarHBondContact OD1-NH2 3.43Å; W103-R105 VanDerWaalsContact C-N 3.32Å; W103-R105 PolarHBondContact O-N 2.97Å; R105-V107 VanDerWaalsContact C-N 3.35Å
106E90.5Very high91.1Very high51 Ų5155.1 Ų55.124%0.23831%0.307CS..Hα-helixtrans-81.1-15.6-178.3-74.6159.3-169.900113.2R69 W75 N102 W103 Y104 P108R69-E106 IonicContact CZ-OE1 3.52Å; R69-E106 IonicContact CZ-OE2 2.68Å; R69-E106 IonicContact NH1-OE1 3.96Å; R69-E106 PolarHBondContact NH1-OE1 2.81Å; R69-E106 IonicContact NH1-OE2 3.8Å; R69-E106 IonicContact NH2-OE1 2.68Å; R69-E106 PolarHBondContact NH2-OE1 3.19Å; R69-E106 IonicContact NH2-OE2 3.48Å; W75-E106 WeakPolarHBondContact CZ3-OE2 3.42Å; N102-E106 WeakPolarHBondContact O-CB 2.85Å; N102-E106 VanDerWaalsContact O-CD 3.3Å; N102-E106 WeakPolarHBondContact O-CG 3.32Å; N102-E106 PolarHBondContact O-N 3.32Å; W103-E106 PolarHBondContact O-N 3.2Å; Y104-E106 VanDerWaalsContact C-N 3.32Å; Y104-E106 PolarHBondContact O-N 3.07Å; E106-P108 VanDerWaalsContact O-CD 3.23Å; E106-P108 WeakPolarHBondContact O-CD 3.25Å
107V88.7Confident91.2Very high16 Ų1657.4 Ų57.410%0.09732%0.318CS..SBendtrans-60.5119.3170.6177.20000108.6V85 F87 W103 R105 S109 L111V85-V107 HydrophobicContact CG1-CG2 4.13Å; V85-V107 HydrophobicContact CG2-CG1 4.24Å; V85-V107 HydrophobicContact CG2-CG2 4.35Å; F87-V107 HydrophobicContact CE1-CG2 3.73Å; F87-V107 HydrophobicContact CZ-CG2 3.6Å; W103-V107 PolarHBondContact O-N 2.68Å; R105-V107 VanDerWaalsContact C-N 3.35Å; V107-S109 PolarHBondContact O-N 3.44Å; V107-L111 HydrophobicContact CG1-CD1 3.79Å
108P84.2Confident91.5Very high35 Ų3557.1 Ų57.123%0.22732%0.316CS..  trans-61.4126.2-177.6-22.832.6000110.7F79 E106 S110 L111F79-P108 HydrophobicContact CB-CG 4.28Å; F79-P108 HydrophobicContact CD2-CG 3.83Å; F79-P108 HydrophobicContact CG-CG 4.43Å; E106-P108 VanDerWaalsContact O-CD 3.23Å; E106-P108 WeakPolarHBondContact O-CD 3.25Å; P108-S110 WeakPolarHBondContact CB-OG 3.27Å; P108-S110 PolarHBondContact O-N 3.44Å; P108-S110 VanDerWaalsContact O-N 3.09Å; P108-L111 HydrophobicContact CB-CG 4.3Å; P108-L111 WeakPolarHBondContact O-CB 3.27Å; P108-L111 WeakPolarHBondContact O-CG 3.33Å; P108-L111 PolarHBondContact O-N 2.91Å
109S85Confident91.8Very high119 Ų11952.1 Ų52.183%0.83229%0.29SS*.G310 helixtrans-57.7-24.5173.456.50000112.5V107 L111 G112V107-S109 PolarHBondContact O-N 3.44Å; S109-L111 PolarHBondContact O-N 2.88Å; S109-G112 PolarHBondContact O-N 3.06Å
110S83.3Confident92Very high107 Ų10749.9 Ų49.975%0.74828%0.278SS*.G310 helixtrans-63.5-14.1173.9590000114.5P108P108-S110 WeakPolarHBondContact CB-OG 3.27Å; P108-S110 PolarHBondContact O-N 3.44Å; P108-S110 VanDerWaalsContact O-N 3.09Å
111L89.4Confident92.2Very high36 Ų3649.9 Ų49.919%0.18828%0.278CS..G310 helixtrans-71.5-20.7170.7-60.4-177.1000112.7F79 V107 P108 S109 L113F79-L111 HydrophobicContact CB-CD1 4.07Å; F79-L111 HydrophobicContact CB-CD2 4.39Å; F79-L111 WeakPolarHBondContact O-CD2 3.49Å; V107-L111 HydrophobicContact CG1-CD1 3.79Å; P108-L111 HydrophobicContact CB-CG 4.3Å; P108-L111 WeakPolarHBondContact O-CB 3.27Å; P108-L111 WeakPolarHBondContact O-CG 3.33Å; P108-L111 PolarHBondContact O-N 2.91Å; S109-L111 PolarHBondContact O-N 2.88Å; L111-L113 HydrophobicContact CB-CD1 4.21Å; L111-L113 HydrophobicContact CB-CG 3.89Å; L111-L113 HydrophobicContact CD1-CD1 3.98Å; L111-L113 PolarHBondContact O-N 2.83Å; L111-L113 VanDerWaalsContact O-N 3.15Å
112G90.3Very high92.3Very high65 Ų6549.4 Ų49.467%0.6728%0.276SS*.  trans61.121.6179.100000114.8S109S109-G112 PolarHBondContact O-N 3.06Å
113L93.6Very high92.4Very high26 Ų2647.1 Ų47.114%0.13626%0.264CS..  trans-73.6131.9-179.9-61.5178.5000110.7H83 V85 L111 Q117 M118H83-L113 WeakPolarHBondContact O-CD2 3.23Å; V85-L113 HydrophobicContact CG2-CD1 3.61Å; L111-L113 HydrophobicContact CB-CD1 4.21Å; L111-L113 HydrophobicContact CB-CG 3.89Å; L111-L113 HydrophobicContact CD1-CD1 3.98Å; L111-L113 PolarHBondContact O-N 2.83Å; L111-L113 VanDerWaalsContact O-N 3.15Å; L113-Q117 HydrophobicContact CB-CB 4.25Å; L113-Q117 HydrophobicContact CD2-CB 4.05Å; L113-Q117 HydrophobicContact CD2-CG 4.48Å; L113-Q117 VanDerWaalsContact CD2-NE2 3.3Å; L113-M118 HydrophobicContact CB-CE 3.87Å
114S93.5Very high92.3Very high32 Ų3249.1 Ų49.122%0.22427%0.273CS..  trans-82.6168.9168.374.30000111.3Q116 Q117S114-Q116 PolarHBondContact O-N 3.23Å; S114-Q116 VanDerWaalsContact O-N 3.11Å; S114-Q116 WeakPolarHBondContact OG-CB 3.08Å; S114-Q116 PolarHBondContact OG-N 3.23Å; S114-Q116 PolarHBondContact OG-OE1 3Å; S114-Q117 PolarHBondContact O-N 3.12Å
115E93.2Very high91.9Very high76 Ų7649.5 Ų49.536%0.35528%0.275SS..G310 helixtrans-59.6-23.3176.1-59.992.7150.200112.7Q117 M118 K142 I143E115-Q117 PolarHBondContact O-N 2.88Å; E115-M118 PolarHBondContact O-N 3.11Å; E115-K142 HydrophobicContact CB-CB 4.45Å; E115-K142 HydrophobicContact CG-CB 4.18Å; E115-I143 HydrophobicContact CB-CG1 4.21Å; E115-I143 HydrophobicContact CG-CG1 4.29Å
116Q93.8Very high91.5Very high124 Ų12444.7 Ų44.758%0.57927%0.265SS*.G310 helixtrans-70.1-20.3175.9-65.9142.3-9.200113S114 M118S114-Q116 PolarHBondContact O-N 3.23Å; S114-Q116 VanDerWaalsContact O-N 3.11Å; S114-Q116 WeakPolarHBondContact OG-CB 3.08Å; S114-Q116 PolarHBondContact OG-N 3.23Å; S114-Q116 PolarHBondContact OG-OE1 3Å; Q116-M118 VanDerWaalsContact C-N 3.34Å
117Q96.8Very high90.9Very high56 Ų5650.2 Ų50.226%0.26230%0.296SS..G310 helixtrans-97.78.9176.7-61.2168.3-86.100111.6H83 G84 V85 L113 S114 E115 V168H83-Q117 PolarHBondContact O-NE2 3.48Å; H83-Q117 VanDerWaalsContact O-NE2 3.09Å; G84-Q117 CarbonylContact C-O 3.53Å; G84-Q117 WeakPolarHBondContact CA-O 3.33Å; V85-Q117 PolarHBondContact N-O 2.97Å; L113-Q117 HydrophobicContact CB-CB 4.25Å; L113-Q117 HydrophobicContact CD2-CB 4.05Å; L113-Q117 HydrophobicContact CD2-CG 4.48Å; L113-Q117 VanDerWaalsContact CD2-NE2 3.3Å; S114-Q117 PolarHBondContact O-N 3.12Å; E115-Q117 PolarHBondContact O-N 2.88Å; Q117-V168 HydrophobicContact CG-CG1 4.38Å
118M97.6Very high90.3Very high14 Ų1451.9 Ų51.97%0.06931%0.306CS..EExtended strand (participates in β ladder)trans-117.4146.3179.8-60.4-177.7-170.700110.6V85 F87 Y104 L113 E115 Q116 I143 F164V85-M118 CarbonylContact O-C 3.57Å; V85-M118 WeakPolarHBondContact O-CA 3.12Å; F87-M118 HydrophobicContact CE2-CB 4.31Å; F87-M118 HydrophobicContact CE2-CG 4.41Å; F87-M118 HydrophobicContact CE2-SD 4.24Å; Y104-M118 HydrophobicContact CD2-SD 4.41Å; Y104-M118 HydrophobicContact CE2-SD 3.86Å; L113-M118 HydrophobicContact CB-CE 3.87Å; E115-M118 PolarHBondContact O-N 3.11Å; Q116-M118 VanDerWaalsContact C-N 3.34Å; M118-I143 HydrophobicContact CB-CD1 4.26Å; M118-I143 HydrophobicContact CB-CG1 4.25Å; M118-I143 HydrophobicContact CB-CG2 3.67Å; M118-I143 WeakPolarHBondContact O-CG2 3.2Å; M118-I143 HydrophobicContact SD-CD1 4.07Å; M118-F164 WeakPolarHBondContact O-CE2 2.9Å
119C98Very high89.5Confident0 Ų053 Ų530%032%0.315CS..EExtended strand (participates in β ladder)trans-140138.2175.4177.70000109.3V85 V86 F87 L144 L146 F164V85-C119 PolarHBondContact O-N 3.4Å; V86-C119 CarbonylContact C-O 3.45Å; V86-C119 WeakPolarHBondContact CA-O 3.42Å; F87-C119 PolarHBondContact N-O 2.93Å; C119-L144 CarbonylContact C-O 3.58Å; C119-L144 WeakPolarHBondContact CA-O 3.41Å; C119-L146 VanDerWaalsContact SG-CD1 3.58Å; C119-F164 HydrophobicContact CB-CD1 4.04Å; C119-F164 HydrophobicContact CB-CD2 4Å; C119-F164 HydrophobicContact CB-CE1 3.83Å; C119-F164 HydrophobicContact CB-CE2 3.79Å; C119-F164 HydrophobicContact CB-CG 4.12Å; C119-F164 HydrophobicContact CB-CZ 3.7Å
120I97.5Very high88.5Confident2 Ų253.7 Ų53.71%0.0131%0.314CS..EExtended strand (participates in β ladder)trans-109.9125.1171.4-62.8168.3000108.1F87 Y89 L100 L136 L140 I143 L144 H145 L146F87-I120 HydrophobicContact CB-CG1 4.17Å; F87-I120 HydrophobicContact CD2-CG1 4.07Å; F87-I120 CarbonylContact O-C 3.57Å; F87-I120 WeakPolarHBondContact O-CA 3.41Å; Y89-I120 HydrophobicContact CD1-CG2 3.93Å; Y89-I120 HydrophobicContact CE1-CG2 3.81Å; L100-I120 HydrophobicContact CD1-CG2 4.48Å; L100-I120 HydrophobicContact CD2-CG2 3.99Å; I120-L136 HydrophobicContact CD1-CD1 4.22Å; I120-L136 HydrophobicContact CG2-CD1 4.15Å; I120-L140 HydrophobicContact CD1-CB 3.84Å; I120-L140 HydrophobicContact CD1-CD1 4.19Å; I120-L140 HydrophobicContact CD1-CD2 4.16Å; I120-L140 HydrophobicContact CD1-CG 4.28Å; I120-I143 HydrophobicContact CD1-CB 4.06Å; I120-I143 HydrophobicContact CD1-CD1 4.2Å; I120-I143 HydrophobicContact CD1-CG2 4.06Å; I120-I143 HydrophobicContact CG1-CB 4.4Å; I120-I143 HydrophobicContact CG1-CG2 3.85Å; I120-L144 PolarHBondContact N-O 3.15Å; I120-H145 CarbonylContact O-C 3.55Å; I120-H145 WeakPolarHBondContact O-CA 3.41Å; I120-L146 PolarHBondContact O-N 2.98Å
121I97Very high87.6Confident0 Ų056.3 Ų56.30%031%0.308CS..EExtended strand (participates in β ladder)trans-107112.8173.7-54.2-179.8000108.7I19 V86 F87 V88 Y89 H123 L146 L157 F161I19-I121 HydrophobicContact CD1-CG2 3.82Å; I19-I121 HydrophobicContact CG2-CD1 4.1Å; V86-I121 HydrophobicContact CG1-CD1 3.5Å; V86-I121 VanDerWaalsContact CG1-CD1 3.5Å; V86-I121 HydrophobicContact CG1-CG1 3.82Å; F87-I121 PolarHBondContact O-N 3.17Å; V88-I121 WeakPolarHBondContact CA-O 3.11Å; V88-I121 HydrophobicContact CG2-CB 4.33Å; Y89-I121 PolarHBondContact N-O 3.1Å; Y89-I121 VanDerWaalsContact N-O 3.1Å; I121-H123 PolarHBondContact O-N 3.27Å; I121-L146 CarbonylContact C-O 3.57Å; I121-L146 WeakPolarHBondContact CA-O 3.44Å; I121-L146 HydrophobicContact CG1-CB 4.28Å; I121-L157 HydrophobicContact CD1-CD1 4.41Å; I121-L157 HydrophobicContact CG2-CD1 4.37Å; I121-F161 HydrophobicContact CD1-CD2 4.21Å; I121-F161 HydrophobicContact CD1-CE2 4.28Å
122C95Very high86.7Confident8 Ų861.2 Ų61.25%0.05433%0.334CS..EExtended strand (participates in β ladder)trans-80.9102.7166.4-1800000108.5Y89 P91 L146 F147 S148Y89-C122 HydrophobicContact CD1-CB 4.37Å; Y89-C122 HydrophobicContact CE1-CB 3.53Å; Y89-C122 VanDerWaalsContact CZ-SG 3.59Å; Y89-C122 PolarHBondContact OH-SG 3.39Å; Y89-C122 VanDerWaalsContact OH-SG 3.39Å; P91-C122 VanDerWaalsContact CG-SG 3.57Å; C122-L146 PolarHBondContact N-O 3.15Å; C122-F147 HydrophobicContact CB-CD1 3.71Å; C122-F147 HydrophobicContact CB-CE1 3.87Å; C122-S148 PolarHBondContact O-N 2.99Å
123H94.5Very high85.6Confident2 Ų260.9 Ų60.91%0.00932%0.32CS..EExtended strand (participates in β ladder)trans-102.6112.4-175.1-177.163.1000112.5C14 Y18 I19 V88 Y89 N90 P91 I121 S148C14-H123 WeakPolarHBondContact O-CB 3.44Å; C14-H123 PolarHBondContact O-CD2 2.93Å; Y18-H123 AromaticContact CD1-CE1 3.85Å; Y18-H123 AromaticContact CD1-NE2 3.82Å; I19-H123 HydrophobicContact CD1-CB 3.76Å; V88-H123 HydrophobicContact CG1-CB 4.02Å; Y89-H123 PolarHBondContact O-N 2.82Å; N90-H123 WeakPolarHBondContact CA-O 3.12Å; N90-H123 PolarHBondContact OD1-O 2.79Å; P91-H123 VanDerWaalsContact CD-O 3.31Å; P91-H123 WeakPolarHBondContact CD-O 3.25Å; I121-H123 PolarHBondContact O-N 3.27Å; H123-S148 WeakPolarHBondContact CA-O 3.31Å; H123-S148 PolarHBondContact ND1-O 2.8Å; H123-S148 PolarHBondContact ND1-OG 3.48Å
124K90.7Very high84.7Confident45 Ų4563.8 Ų63.820%0.19634%0.339CS..PPolyproline II helixtrans-91.6121173.1-165.7167.3-166.1146.40109.7T128 S129 R131 S148K124-T128 WeakPolarHBondContact CG-OG1 3.49Å; K124-S129 WeakPolarHBondContact CE-O 3.47Å; K124-S129 PolarHBondContact NZ-O 3.18Å; K124-R131 PolarHBondContact NZ-O 3.37Å; K124-S148 PolarHBondContact N-O 2.89Å
125K86.3Confident84.2Confident68 Ų6866.7 Ų66.730%0.29636%0.359SS..PPolyproline II helixtrans-63.3154.5175.1-71.2-177.5-178.8175.70110.3E13 T128E13-K125 WeakPolarHBondContact O-CE 3.27Å; E13-K125 PolarHBondContact O-NZ 3.45Å; K125-T128 HydrophobicContact CB-CG2 3.71Å; K125-T128 PolarHBondContact O-OG1 2.87Å; K125-T128 VanDerWaalsContact O-OG1 3.09Å
126P81.9Confident83.8Confident56 Ų5663.5 Ų63.536%0.36434%0.344SS..THydrogen-bonded Turntrans-55.6144.1171.3-21.433.2000110.7T128 P151P126-T128 PolarHBondContact O-N 2.95Å; P126-T128 VanDerWaalsContact O-N 3.12Å; P126-P151 HydrophobicContact CB-CG 4.18Å; P126-P151 HydrophobicContact CG-CG 3.77Å
127D78.7Confident83.3Confident167 Ų16760.2 Ų60.289%0.89333%0.334SS*.THydrogen-bonded Turntrans6117.7173.1-49.6-42.5000116.9
128T76Confident82.9Confident52 Ų5263.7 Ų63.732%0.31935%0.354SS..  trans-89.3164.9173.364.60000113.7D92 K124 K125 P126D92-T128 WeakPolarHBondContact OD2-CB 3.37Å; D92-T128 PolarHBondContact OD2-OG1 3.37Å; K124-T128 WeakPolarHBondContact CG-OG1 3.49Å; K125-T128 HydrophobicContact CB-CG2 3.71Å; K125-T128 PolarHBondContact O-OG1 2.87Å; K125-T128 VanDerWaalsContact O-OG1 3.09Å; P126-T128 PolarHBondContact O-N 2.95Å; P126-T128 VanDerWaalsContact O-N 3.12Å
129S67.7Low82.4Confident59 Ų5966.3 Ų66.341%0.41337%0.368SS..  trans-52.1149.1-173.379.10000113.5D92 K124 R131D92-S129 PolarHBondContact OD1-OG 3.37Å; K124-S129 WeakPolarHBondContact CE-O 3.47Å; K124-S129 PolarHBondContact NZ-O 3.18Å; S129-R131 PolarHBondContact O-N 2.8Å; S129-R131 WeakPolarHBondContact OG-CG 3.38Å
130T63.7Low82Confident132 Ų13266.3 Ų66.381%0.8137%0.368SS*.  trans-72.817.8179.7570000114.7D132T130-D132 PolarHBondContact O-N 2.73Å
131R64.6Low81.7Confident163 Ų16370.6 Ų70.662%0.61539%0.388SS*.PPolyproline II helixtrans-53.3131.3179.1-76.3-178.3-177.9-173.31.9110.7K124 S129K124-R131 PolarHBondContact NZ-O 3.37Å; S129-R131 PolarHBondContact O-N 2.8Å; S129-R131 WeakPolarHBondContact OG-CG 3.38Å
132D69.4Low81.4Confident139 Ų13978.3 Ų78.374%0.74342%0.422SS*.PPolyproline II helixtrans-67.2148.2170-68.4-42.1000109.1T130 V134T130-D132 PolarHBondContact O-N 2.73Å; D132-V134 PolarHBondContact O-N 2.89Å
133P69.1Low81.4Confident57 Ų5778.2 Ų78.237%0.3742%0.42SS..PPolyproline II helixtrans-53.2130.9169.7-18.428.4000110.1F147P133-F147 HydrophobicContact CB-CE1 3.92Å; P133-F147 HydrophobicContact CG-CD1 4.01Å; P133-F147 HydrophobicContact CG-CE1 3.29Å; P133-F147 HydrophobicContact CG-CZ 4.02Å
134V74.2Confident81.5Confident88 Ų8881.5 Ų81.553%0.53344%0.438SS..PPolyproline II helixtrans-66.1145.3168.2-177.90000108.3I97 D132 L136I97-V134 HydrophobicContact CD1-CB 3.54Å; I97-V134 HydrophobicContact CD1-CG1 3.92Å; I97-V134 HydrophobicContact CD1-CG2 3.93Å; D132-V134 PolarHBondContact O-N 2.89Å; V134-L136 PolarHBondContact O-N 2.83Å
135S81.8Confident81.7Confident93 Ų9382.4 Ų82.465%0.6544%0.443SS*.PPolyproline II helixtrans-55.3127.5173-168.30000109.6
136L85.7Confident82.1Confident9 Ų979.5 Ų79.55%0.04743%0.43CS..PPolyproline II helixtrans-72.1156.6168.3-67.8176.8000109Y89 I97 L100 I120 V134 L140 H141 H145Y89-L136 HydrophobicContact CE1-CD1 4.34Å; Y89-L136 HydrophobicContact CE1-CD2 4.47Å; I97-L136 HydrophobicContact CG2-CD2 4.18Å; L100-L136 HydrophobicContact CD2-CD1 4.22Å; L100-L136 HydrophobicContact CD2-CD2 3.77Å; I120-L136 HydrophobicContact CD1-CD1 4.22Å; I120-L136 HydrophobicContact CG2-CD1 4.15Å; V134-L136 PolarHBondContact O-N 2.83Å; L136-L140 HydrophobicContact CB-CB 4.28Å; L136-L140 HydrophobicContact CB-CD1 4.49Å; L136-L140 HydrophobicContact CD2-CD1 4.4Å; L136-H141 PolarHBondContact O-CE1 3.18Å; L136-H141 PolarHBondContact O-NE2 3.09Å; L136-H145 VanDerWaalsContact CD1-CE1 3.41Å; L136-H145 WeakPolarHBondContact CD1-CE1 3.39Å
137P83.9Confident82.7Confident54 Ų5481.6 Ų81.635%0.35143%0.434SS..PPolyproline II helixtrans-67.2160170.9-27.740.1000113.2H101 D139 L140H101-P137 VanDerWaalsContact CE1-CB 3.46Å; H101-P137 WeakPolarHBondContact CE1-CB 3.42Å; H101-P137 WeakPolarHBondContact CE1-CD 3.35Å; H101-P137 WeakPolarHBondContact CE1-CG 3.5Å; H101-P137 WeakPolarHBondContact NE2-CD 3.33Å; H101-P137 WeakPolarHBondContact NE2-CG 3.32Å; P137-D139 VanDerWaalsContact C-N 3.26Å; P137-D139 WeakPolarHBondContact CB-OD1 3.47Å; P137-D139 PolarHBondContact O-N 3.05Å; P137-L140 PolarHBondContact O-N 3.21Å
138D87.4Confident83.4Confident130 Ų13073.8 Ų73.870%0.69539%0.392SS*.G310 helixtrans-62.9-28.4-166.6-68.1-33.4000114.7L140 H141D138-L140 PolarHBondContact O-N 3.44Å; D138-H141 PolarHBondContact O-N 2.98Å; D138-H141 IonicContact OD1-CE1 3.64Å; D138-H141 PolarHBondContact OD1-CE1 3.06Å; D138-H141 VanDerWaalsContact OD1-CE1 3.25Å; D138-H141 IonicContact OD1-ND1 3.59Å; D138-H141 PolarHBondContact OD1-ND1 2.79Å
139D86.6Confident84.1Confident69 Ų6972.1 Ų72.137%0.36938%0.382SS..G310 helixtrans-64.5-29.1176.560.4-24000112.2H101 P137H101-D139 IonicContact CE1-OD1 3.76Å; H101-D139 PolarHBondContact CE1-OD1 3.3Å; H101-D139 IonicContact ND1-OD1 3.25Å; H101-D139 IonicContact ND1-OD2 3.19Å; P137-D139 VanDerWaalsContact C-N 3.26Å; P137-D139 WeakPolarHBondContact CB-OD1 3.47Å; P137-D139 PolarHBondContact O-N 3.05Å
140L91.1Very high85.2Confident0 Ų070 Ų700%037%0.365CS..G310 helixtrans-89.8-12.6179.5-59.1-176.3000113.6L100 H101 Y104 I120 L136 P137 D138 K142 I143 H145L100-L140 HydrophobicContact CD2-CD1 3.81Å; L100-L140 HydrophobicContact CG-CD1 4.01Å; H101-L140 WeakPolarHBondContact CE1-CD1 3.48Å; Y104-L140 HydrophobicContact CD1-CD2 3.75Å; Y104-L140 HydrophobicContact CD2-CD2 3.94Å; Y104-L140 HydrophobicContact CE1-CD2 4.19Å; Y104-L140 HydrophobicContact CE2-CD2 4.38Å; Y104-L140 HydrophobicContact CG-CD2 3.61Å; I120-L140 HydrophobicContact CD1-CB 3.84Å; I120-L140 HydrophobicContact CD1-CD1 4.19Å; I120-L140 HydrophobicContact CD1-CD2 4.16Å; I120-L140 HydrophobicContact CD1-CG 4.28Å; L136-L140 HydrophobicContact CB-CB 4.28Å; L136-L140 HydrophobicContact CB-CD1 4.49Å; L136-L140 HydrophobicContact CD2-CD1 4.4Å; P137-L140 PolarHBondContact O-N 3.21Å; D138-L140 PolarHBondContact O-N 3.44Å; L140-K142 PolarHBondContact O-N 3.48Å; L140-I143 HydrophobicContact CD2-CD1 4Å; L140-I143 PolarHBondContact O-N 2.99Å; L140-H145 PolarHBondContact O-NE2 3.24Å
141H89.9Confident86.5Confident92 Ų9267.5 Ų67.543%0.42635%0.352SS..THydrogen-bonded Turntrans-64.5-22.8-177.3-74.1163.8000114.6L136 D138 I143L136-H141 PolarHBondContact O-CE1 3.18Å; L136-H141 PolarHBondContact O-NE2 3.09Å; D138-H141 PolarHBondContact O-N 2.98Å; D138-H141 IonicContact OD1-CE1 3.64Å; D138-H141 PolarHBondContact OD1-CE1 3.06Å; D138-H141 VanDerWaalsContact OD1-CE1 3.25Å; D138-H141 IonicContact OD1-ND1 3.59Å; D138-H141 PolarHBondContact OD1-ND1 2.79Å; H141-I143 VanDerWaalsContact C-N 3.33Å
142K90.9Very high87.6Confident161 Ų16167.7 Ų67.770%0.736%0.357SS*.THydrogen-bonded Turntrans-80.8-16.6178.9-64.3-179.6-176.7174.20113.4E115 L140E115-K142 HydrophobicContact CB-CB 4.45Å; E115-K142 HydrophobicContact CG-CB 4.18Å; L140-K142 PolarHBondContact O-N 3.48Å
143I94.9Very high88.6Confident6 Ų664.3 Ų64.33%0.03134%0.339CS..SBendtrans-81.8147-179.8-59.4174.4000108.6Y104 E115 M118 I120 L140 H141 H145Y104-I143 HydrophobicContact CD2-CD1 3.99Å; Y104-I143 HydrophobicContact CE2-CD1 3.66Å; E115-I143 HydrophobicContact CB-CG1 4.21Å; E115-I143 HydrophobicContact CG-CG1 4.29Å; M118-I143 HydrophobicContact CB-CD1 4.26Å; M118-I143 HydrophobicContact CB-CG1 4.25Å; M118-I143 HydrophobicContact CB-CG2 3.67Å; M118-I143 WeakPolarHBondContact O-CG2 3.2Å; M118-I143 HydrophobicContact SD-CD1 4.07Å; I120-I143 HydrophobicContact CD1-CB 4.06Å; I120-I143 HydrophobicContact CD1-CD1 4.2Å; I120-I143 HydrophobicContact CD1-CG2 4.06Å; I120-I143 HydrophobicContact CG1-CB 4.4Å; I120-I143 HydrophobicContact CG1-CG2 3.85Å; L140-I143 HydrophobicContact CD2-CD1 4Å; L140-I143 PolarHBondContact O-N 2.99Å; H141-I143 VanDerWaalsContact C-N 3.33Å; I143-H145 PolarHBondContact O-CD2 3.09Å; I143-H145 PolarHBondContact O-N 3.33Å; I143-H145 PolarHBondContact O-NE2 3.41Å
144L96.3Very high89.8Confident72 Ų7261.8 Ų61.838%0.37732%0.323SS..EExtended strand (participates in β ladder)trans-62.5126.9175174.965.2000110.8C119 I120 L146 F164C119-L144 CarbonylContact C-O 3.58Å; C119-L144 WeakPolarHBondContact CA-O 3.41Å; I120-L144 PolarHBondContact N-O 3.15Å; L144-L146 HydrophobicContact CD1-CD2 4.24Å; L144-L146 HydrophobicContact CD2-CD2 4.23Å; L144-L146 HydrophobicContact CG-CD2 4.12Å; L144-L146 HydrophobicContact CG-CG 4.4Å; L144-F164 HydrophobicContact CD2-CB 3.74Å; L144-F164 HydrophobicContact CD2-CD2 3.97Å; L144-F164 HydrophobicContact CD2-CG 4.17Å
145H95.3Very high90.8Very high63 Ų6363.9 Ų63.929%0.29233%0.327SS..EExtended strand (participates in β ladder)trans-106.8126.5176.7-65.1-173.2000111.1I120 L136 L140 I143I120-H145 CarbonylContact O-C 3.55Å; I120-H145 WeakPolarHBondContact O-CA 3.41Å; L136-H145 VanDerWaalsContact CD1-CE1 3.41Å; L136-H145 WeakPolarHBondContact CD1-CE1 3.39Å; L140-H145 PolarHBondContact O-NE2 3.24Å; I143-H145 PolarHBondContact O-CD2 3.09Å; I143-H145 PolarHBondContact O-N 3.33Å; I143-H145 PolarHBondContact O-NE2 3.41Å
146L95.9Very high91.5Very high8 Ų866.4 Ų66.44%0.04232%0.323CS..EExtended strand (participates in β ladder)trans-115.9141.4174.1-56.5-175.2000110C119 I120 I121 C122 L144 L157 Q160 F161C119-L146 VanDerWaalsContact SG-CD1 3.58Å; I120-L146 PolarHBondContact O-N 2.98Å; I121-L146 CarbonylContact C-O 3.57Å; I121-L146 WeakPolarHBondContact CA-O 3.44Å; I121-L146 HydrophobicContact CG1-CB 4.28Å; C122-L146 PolarHBondContact N-O 3.15Å; L144-L146 HydrophobicContact CD1-CD2 4.24Å; L144-L146 HydrophobicContact CD2-CD2 4.23Å; L144-L146 HydrophobicContact CG-CD2 4.12Å; L144-L146 HydrophobicContact CG-CG 4.4Å; L146-L157 HydrophobicContact CB-CD1 4.37Å; L146-L157 HydrophobicContact CD1-CD1 4.35Å; L146-Q160 HydrophobicContact CD1-CB 4.3Å; L146-Q160 HydrophobicContact CD2-CB 3.59Å; L146-Q160 HydrophobicContact CD2-CG 4.43Å; L146-F161 HydrophobicContact CD1-CB 4.28Å; L146-F161 HydrophobicContact CD1-CD2 4.2Å
147F93.3Very high92Very high100 Ų10066 Ų6644%0.43932%0.321SS..EExtended strand (participates in β ladder)trans-100.6137.8171.5-64.9-74.2000109.8C122 P133C122-F147 HydrophobicContact CB-CD1 3.71Å; C122-F147 HydrophobicContact CB-CE1 3.87Å; P133-F147 HydrophobicContact CB-CE1 3.92Å; P133-F147 HydrophobicContact CG-CD1 4.01Å; P133-F147 HydrophobicContact CG-CE1 3.29Å; P133-F147 HydrophobicContact CG-CZ 4.02Å
148S92.8Very high92.6Very high3 Ų366 Ų662%0.02131%0.314CS..EExtended strand (participates in β ladder)trans-130.9117.3-178.5173.40000110.9C122 H123 K124 L157C122-S148 PolarHBondContact O-N 2.99Å; H123-S148 WeakPolarHBondContact CA-O 3.31Å; H123-S148 PolarHBondContact ND1-O 2.8Å; H123-S148 PolarHBondContact ND1-OG 3.48Å; K124-S148 PolarHBondContact N-O 2.89Å; S148-L157 WeakPolarHBondContact OG-CD2 3.4Å
149N91.5Very high93.1Very high17 Ų1765 Ų659%0.09131%0.305CS..  trans-129.992.5156.7-179.1-50.3000105.8P151 K152 D153N149-P151 WeakPolarHBondContact OD1-CD 3.19Å; N149-K152 HydrophobicContact CB-CB 4.42Å; N149-K152 PolarHBondContact O-N 2.95Å; N149-K152 PolarHBondContact OD1-N 3.36Å; N149-D153 WeakPolarHBondContact O-CA 3.45Å; N149-D153 PolarHBondContact O-N 2.81Å
150I91.2Very high93.6Very high13 Ų1364.7 Ų64.77%0.06730%0.301CS..Hα-helixtrans-56.8-44.4-166.1-72.7162.4000113.4Y18 I19 F22 K152 G154 L157Y18-I150 HydrophobicContact CD1-CD1 3.57Å; Y18-I150 HydrophobicContact CE1-CB 3.78Å; Y18-I150 HydrophobicContact CE1-CD1 3.6Å; Y18-I150 HydrophobicContact CE1-CG1 4.22Å; Y18-I150 HydrophobicContact CE1-CG2 4.2Å; Y18-I150 HydrophobicContact CG-CD1 4.08Å; I19-I150 HydrophobicContact CG1-CD1 3.94Å; F22-I150 HydrophobicContact CB-CD1 3.91Å; F22-I150 HydrophobicContact CB-CG2 4.41Å; F22-I150 HydrophobicContact CD1-CD1 4.4Å; F22-I150 HydrophobicContact CD1-CG1 4.27Å; F22-I150 HydrophobicContact CD2-CG2 3.56Å; F22-I150 HydrophobicContact CE2-CG2 3.94Å; F22-I150 HydrophobicContact CG-CD1 4.15Å; F22-I150 HydrophobicContact CG-CG1 4.25Å; F22-I150 HydrophobicContact CG-CG2 3.9Å; I150-K152 VanDerWaalsContact C-N 3.25Å; I150-K152 PolarHBondContact O-N 3.35Å; I150-G154 VanDerWaalsContact O-CA 3.27Å; I150-G154 WeakPolarHBondContact O-CA 3.42Å; I150-G154 PolarHBondContact O-N 2.81Å; I150-L157 HydrophobicContact CG1-CD2 4.06Å
151P89.8Confident93.9Very high81 Ų8164.8 Ų64.853%0.52630%0.302SS..Hα-helixtrans-60.4-30.3177.5-27.135.6000114.9P126 N149P126-P151 HydrophobicContact CB-CG 4.18Å; P126-P151 HydrophobicContact CG-CG 3.77Å; N149-P151 WeakPolarHBondContact OD1-CD 3.19Å
152K89.4Confident94.2Very high166 Ų16660.7 Ų60.772%0.72228%0.284SS*.Hα-helixtrans-98.7-39.8-177.2-65.7-176.6180179.90113.3N149 I150N149-K152 HydrophobicContact CB-CB 4.42Å; N149-K152 PolarHBondContact O-N 2.95Å; N149-K152 PolarHBondContact OD1-N 3.36Å; I150-K152 VanDerWaalsContact C-N 3.25Å; I150-K152 PolarHBondContact O-N 3.35Å
153D90.2Very high94.5Very high68 Ų6858 Ų5836%0.36427%0.273SS..Hα-helixtrans-128.716.9-164.8-59.4-60.8000112.6N149 E155 R156 L157N149-D153 WeakPolarHBondContact O-CA 3.45Å; N149-D153 PolarHBondContact O-N 2.81Å; D153-E155 PolarHBondContact O-N 3.2Å; D153-R156 WeakPolarHBondContact O-CB 3.49Å; D153-R156 PolarHBondContact O-N 2.75Å; D153-R156 VanDerWaalsContact O-N 3.15Å; D153-L157 PolarHBondContact O-N 3.42Å
154G93.2Very high94.6Very high5 Ų558 Ų585%0.05227%0.272CS..Hα-helixtrans-54.2-45.8-17700000113.7F22 I150 R156 L157 R158F22-G154 WeakPolarHBondContact CE1-O 3.3Å; F22-G154 VanDerWaalsContact CZ-O 3.22Å; F22-G154 WeakPolarHBondContact CZ-O 3.34Å; I150-G154 VanDerWaalsContact O-CA 3.27Å; I150-G154 WeakPolarHBondContact O-CA 3.42Å; I150-G154 PolarHBondContact O-N 2.81Å; G154-R156 VanDerWaalsContact C-N 3.33Å; G154-R156 PolarHBondContact O-N 3.18Å; G154-L157 WeakPolarHBondContact O-CB 3.5Å; G154-L157 PolarHBondContact O-N 3.45Å; G154-L157 VanDerWaalsContact O-N 3.15Å; G154-R158 PolarHBondContact O-N 3.09Å
155E95.5Very high94.6Very high132 Ų13254.6 Ų54.662%0.61725%0.254SS*.Hα-helixtrans-64.9-36.9179.5-68-52118.600112.6D153 R158 E159D153-E155 PolarHBondContact O-N 3.2Å; E155-R158 PolarHBondContact O-N 3.1Å; E155-R158 IonicContact OE1-NE 3.71Å; E155-E159 PolarHBondContact O-N 3.38Å
156R96.2Very high94.6Very high146 Ų14653.4 Ų53.455%0.55125%0.253SS*.Hα-helixtrans-64.1-42.4173.6179.2-179.3169.6-164.5-2.6110.8D153 G154 E159 Q160D153-R156 WeakPolarHBondContact O-CB 3.49Å; D153-R156 PolarHBondContact O-N 2.75Å; D153-R156 VanDerWaalsContact O-N 3.15Å; G154-R156 VanDerWaalsContact C-N 3.33Å; G154-R156 PolarHBondContact O-N 3.18Å; R156-E159 PolarHBondContact O-N 2.91Å; R156-Q160 HydrophobicContact CG-CG 4.38Å; R156-Q160 WeakPolarHBondContact O-CB 3.22Å; R156-Q160 VanDerWaalsContact O-CG 3.25Å; R156-Q160 WeakPolarHBondContact O-CG 3.5Å; R156-Q160 PolarHBondContact O-N 3.46Å
157L96.6Very high94.6Very high1 Ų157.7 Ų57.71%0.00527%0.273CS..Hα-helixtrans-59.3-48.2174.317666.7000110.9I19 F22 L23 I121 L146 S148 I150 D153 G154 E159 Q160 F161I19-L157 HydrophobicContact CG2-CD2 4.5Å; F22-L157 HydrophobicContact CD1-CD2 4.24Å; F22-L157 HydrophobicContact CE1-CD2 4.39Å; L23-L157 HydrophobicContact CD2-CG 4.48Å; I121-L157 HydrophobicContact CD1-CD1 4.41Å; I121-L157 HydrophobicContact CG2-CD1 4.37Å; L146-L157 HydrophobicContact CB-CD1 4.37Å; L146-L157 HydrophobicContact CD1-CD1 4.35Å; S148-L157 WeakPolarHBondContact OG-CD2 3.4Å; I150-L157 HydrophobicContact CG1-CD2 4.06Å; D153-L157 PolarHBondContact O-N 3.42Å; G154-L157 WeakPolarHBondContact O-CB 3.5Å; G154-L157 PolarHBondContact O-N 3.45Å; G154-L157 VanDerWaalsContact O-N 3.15Å; L157-E159 VanDerWaalsContact C-N 3.35Å; L157-E159 PolarHBondContact O-N 3.09Å; L157-Q160 PolarHBondContact O-N 3.41Å; L157-F161 WeakPolarHBondContact O-CB 3.16Å; L157-F161 PolarHBondContact O-N 2.86Å
158R97.1Very high94.7Very high54 Ų5453.1 Ų53.120%0.20425%0.253CS..Hα-helixtrans-57.7-46.5178.6-174.8-178.2-62.7-73.7-9.2111.5F22 L23 E25 G154 E155 G162F22-R158 HydrophobicContact CE1-CB 4.17Å; F22-R158 PolarHBondContact O-NH2 2.8Å; L23-R158 PolarHBondContact O-NH1 3.2Å; E25-R158 IonicContact OE1-CZ 3.97Å; E25-R158 IonicContact OE1-NH1 3.18Å; E25-R158 PolarHBondContact OE1-NH1 3.38Å; G154-R158 PolarHBondContact O-N 3.09Å; E155-R158 PolarHBondContact O-N 3.1Å; E155-R158 IonicContact OE1-NE 3.71Å; R158-G162 PolarHBondContact O-N 3.13Å
159E96.9Very high94.7Very high108 Ų10853.3 Ų53.351%0.50526%0.255SS..Hα-helixtrans-62.8-49.1179.6-168.6-158154.100111.9E155 R156 L157 G162 K163E155-E159 PolarHBondContact O-N 3.38Å; R156-E159 PolarHBondContact O-N 2.91Å; L157-E159 VanDerWaalsContact C-N 3.35Å; L157-E159 PolarHBondContact O-N 3.09Å; E159-G162 PolarHBondContact O-N 3.46Å; E159-K163 PolarHBondContact O-N 3.36Å; E159-K163 VanDerWaalsContact O-N 3.07Å; E159-K163 VanDerWaalsContact OE1-CE 3.27Å; E159-K163 WeakPolarHBondContact OE1-CE 3.46Å; E159-K163 IonicContact OE1-NZ 3.06Å; E159-K163 PolarHBondContact OE1-NZ 2.92Å
160Q97.6Very high94.8Very high63 Ų6356.2 Ų56.229%0.29427%0.265SS..Hα-helixtrans-70.4-38.5-177.2-63-67.1-46.300111.8L146 R156 L157 G162 K163 F164L146-Q160 HydrophobicContact CD1-CB 4.3Å; L146-Q160 HydrophobicContact CD2-CB 3.59Å; L146-Q160 HydrophobicContact CD2-CG 4.43Å; R156-Q160 HydrophobicContact CG-CG 4.38Å; R156-Q160 WeakPolarHBondContact O-CB 3.22Å; R156-Q160 VanDerWaalsContact O-CG 3.25Å; R156-Q160 WeakPolarHBondContact O-CG 3.5Å; R156-Q160 PolarHBondContact O-N 3.46Å; L157-Q160 PolarHBondContact O-N 3.41Å; Q160-G162 VanDerWaalsContact C-N 3.34Å; Q160-K163 WeakPolarHBondContact O-CB 3.31Å; Q160-K163 PolarHBondContact O-N 3.35Å; Q160-F164 PolarHBondContact O-N 2.78Å
161F98Very high94.8Very high2 Ų257.3 Ų57.31%0.00928%0.279CS..Hα-helixtrans-63.7-40.8172.6-166.1-95.4000111.2L6 L23 Y45 L62 V86 I121 L146 L157 K163 F164 V165L6-F161 HydrophobicContact CD1-CE1 4.18Å; L6-F161 HydrophobicContact CD1-CZ 3.87Å; L23-F161 HydrophobicContact CD1-CD1 3.7Å; L23-F161 HydrophobicContact CD1-CD2 4.06Å; L23-F161 HydrophobicContact CD1-CE1 3.77Å; L23-F161 HydrophobicContact CD1-CE2 4.12Å; L23-F161 HydrophobicContact CD1-CG 3.85Å; L23-F161 HydrophobicContact CD1-CZ 3.97Å; L23-F161 HydrophobicContact CD2-CB 4Å; L23-F161 HydrophobicContact CD2-CD1 3.98Å; L23-F161 HydrophobicContact CD2-CG 4.04Å; L23-F161 HydrophobicContact CG-CD1 4.39Å; Y45-F161 WeakPolarHBondContact OH-CE1 3.36Å; L62-F161 HydrophobicContact CD2-CE1 4.19Å; L62-F161 HydrophobicContact CD2-CZ 4.05Å; V86-F161 HydrophobicContact CG1-CE2 4.19Å; V86-F161 HydrophobicContact CG2-CE2 3.75Å; V86-F161 HydrophobicContact CG2-CZ 4Å; I121-F161 HydrophobicContact CD1-CD2 4.21Å; I121-F161 HydrophobicContact CD1-CE2 4.28Å; L146-F161 HydrophobicContact CD1-CB 4.28Å; L146-F161 HydrophobicContact CD1-CD2 4.2Å; L157-F161 WeakPolarHBondContact O-CB 3.16Å; L157-F161 PolarHBondContact O-N 2.86Å; F161-K163 VanDerWaalsContact C-N 3.28Å; F161-K163 PolarHBondContact O-N 3.13Å; F161-F164 HydrophobicContact CD2-CD1 4.32Å; F161-F164 HydrophobicContact CE2-CD1 4.03Å; F161-F164 HydrophobicContact CE2-CE1 4.4Å; F161-F164 HydrophobicContact CZ-CD1 4.36Å; F161-F164 WeakPolarHBondContact O-CA 3.46Å; F161-F164 WeakPolarHBondContact O-CB 3.45Å; F161-F164 PolarHBondContact O-N 3.06Å; F161-F164 VanDerWaalsContact O-N 3.1Å; F161-V165 HydrophobicContact CD1-CG2 3.72Å; F161-V165 HydrophobicContact CE1-CG2 3.51Å; F161-V165 HydrophobicContact CZ-CG2 4.3Å; F161-V165 WeakPolarHBondContact O-CG2 3.47Å; F161-V165 PolarHBondContact O-N 3.35Å
162G96.9Very high94.8Very high6 Ų656.1 Ų56.16%0.06226%0.264CS..Hα-helixtrans-60.1-35.2173.800000113.5R158 E159 Q160 S166R158-G162 PolarHBondContact O-N 3.13Å; E159-G162 PolarHBondContact O-N 3.46Å; Q160-G162 VanDerWaalsContact C-N 3.34Å; G162-S166 WeakPolarHBondContact O-CB 3.47Å; G162-S166 PolarHBondContact O-N 2.86Å; G162-S166 PolarHBondContact O-OG 2.83Å
163K96.1Very high94.8Very high105 Ų10549.8 Ų49.846%0.45724%0.239SC..Hα-helixtrans-66.3-42.6172-69.7172.3-172.8164.40111.7E159 Q160 F161 S166 H167E159-K163 PolarHBondContact O-N 3.36Å; E159-K163 VanDerWaalsContact O-N 3.07Å; E159-K163 VanDerWaalsContact OE1-CE 3.27Å; E159-K163 WeakPolarHBondContact OE1-CE 3.46Å; E159-K163 IonicContact OE1-NZ 3.06Å; E159-K163 PolarHBondContact OE1-NZ 2.92Å; Q160-K163 WeakPolarHBondContact O-CB 3.31Å; Q160-K163 PolarHBondContact O-N 3.35Å; F161-K163 VanDerWaalsContact C-N 3.28Å; F161-K163 PolarHBondContact O-N 3.13Å; K163-S166 WeakPolarHBondContact O-CB 3.29Å; K163-S166 PolarHBondContact O-N 2.85Å; K163-H167 PolarHBondContact O-N 3.13Å
164F97.5Very high94.7Very high5 Ų550.4 Ų50.42%0.02224%0.24CC..Hα-helixtrans-58.4-52.8173.1169.3-111.2000111.3L6 V86 M118 C119 L144 Q160 F161 S166 H167 V168L6-F164 HydrophobicContact CD1-CE1 4.21Å; L6-F164 HydrophobicContact CD2-CE1 4.27Å; V86-F164 HydrophobicContact CG2-CE1 3.97Å; M118-F164 WeakPolarHBondContact O-CE2 2.9Å; C119-F164 HydrophobicContact CB-CD1 4.04Å; C119-F164 HydrophobicContact CB-CD2 4Å; C119-F164 HydrophobicContact CB-CE1 3.83Å; C119-F164 HydrophobicContact CB-CE2 3.79Å; C119-F164 HydrophobicContact CB-CG 4.12Å; C119-F164 HydrophobicContact CB-CZ 3.7Å; L144-F164 HydrophobicContact CD2-CB 3.74Å; L144-F164 HydrophobicContact CD2-CD2 3.97Å; L144-F164 HydrophobicContact CD2-CG 4.17Å; Q160-F164 PolarHBondContact O-N 2.78Å; F161-F164 HydrophobicContact CD2-CD1 4.32Å; F161-F164 HydrophobicContact CE2-CD1 4.03Å; F161-F164 HydrophobicContact CE2-CE1 4.4Å; F161-F164 HydrophobicContact CZ-CD1 4.36Å; F161-F164 WeakPolarHBondContact O-CA 3.46Å; F161-F164 WeakPolarHBondContact O-CB 3.45Å; F161-F164 PolarHBondContact O-N 3.06Å; F161-F164 VanDerWaalsContact O-N 3.1Å; F164-S166 VanDerWaalsContact C-N 3.27Å; F164-S166 PolarHBondContact O-N 3.36Å; F164-H167 WeakPolarHBondContact O-CB 3.36Å; F164-H167 PolarHBondContact O-N 3.06Å; F164-V168 HydrophobicContact CD2-CG2 4.04Å; F164-V168 HydrophobicContact CE1-CG2 4.24Å; F164-V168 HydrophobicContact CE2-CG2 3.59Å; F164-V168 HydrophobicContact CZ-CG2 3.7Å; F164-V168 WeakPolarHBondContact O-CG2 3.41Å; F164-V168 PolarHBondContact O-N 2.68Å
165V96.9Very high94.5Very high0 Ų052.7 Ų52.70%026%0.258CS..Hα-helixtrans-55-44177175.80000111.3L4 L6 Q47 V58 V60 F161 H167 V168 A169L4-V165 HydrophobicContact CD2-CG1 3.77Å; L6-V165 HydrophobicContact CD1-CG2 3.95Å; Q47-V165 HydrophobicContact CB-CG1 3.97Å; Q47-V165 HydrophobicContact CG-CB 4.16Å; Q47-V165 HydrophobicContact CG-CG1 3.72Å; V58-V165 HydrophobicContact CG1-CG1 3.99Å; V60-V165 HydrophobicContact CG2-CG1 3.64Å; F161-V165 HydrophobicContact CD1-CG2 3.72Å; F161-V165 HydrophobicContact CE1-CG2 3.51Å; F161-V165 HydrophobicContact CZ-CG2 4.3Å; F161-V165 WeakPolarHBondContact O-CG2 3.47Å; F161-V165 PolarHBondContact O-N 3.35Å; V165-H167 VanDerWaalsContact C-N 3.31Å; V165-H167 PolarHBondContact O-N 3.05Å; V165-V168 PolarHBondContact O-N 2.73Å; V165-A169 VanDerWaalsContact O-CB 3.3Å; V165-A169 WeakPolarHBondContact O-CB 3.31Å; V165-A169 PolarHBondContact O-N 2.79Å
166S94.8Very high94.1Very high38 Ų3848.1 Ų48.127%0.26624%0.238SC..Hα-helixtrans-60.9-40.2177.3-59.70000112.2I49 G162 K163 F164 W170I49-S166 WeakPolarHBondContact CG2-OG 3.45Å; G162-S166 WeakPolarHBondContact O-CB 3.47Å; G162-S166 PolarHBondContact O-N 2.86Å; G162-S166 PolarHBondContact O-OG 2.83Å; K163-S166 WeakPolarHBondContact O-CB 3.29Å; K163-S166 PolarHBondContact O-N 2.85Å; F164-S166 VanDerWaalsContact C-N 3.27Å; F164-S166 PolarHBondContact O-N 3.36Å; S166-W170 WeakPolarHBondContact O-CB 3.49Å; S166-W170 PolarHBondContact O-N 3.38Å
167H94.8Very high93.7Very high98 Ų9844.6 Ų44.645%0.45423%0.228SC..Hα-helixtrans-67.2-45.9178.5-170.974.2000111.8K163 F164 V165 A169 W170 G171K163-H167 PolarHBondContact O-N 3.13Å; F164-H167 WeakPolarHBondContact O-CB 3.36Å; F164-H167 PolarHBondContact O-N 3.06Å; V165-H167 VanDerWaalsContact C-N 3.31Å; V165-H167 PolarHBondContact O-N 3.05Å; H167-A169 VanDerWaalsContact C-N 3.34Å; H167-A169 PolarHBondContact O-N 3.39Å; H167-W170 PolarHBondContact O-N 2.99Å; H167-G171 PolarHBondContact O-N 3.19Å
168V95.7Very high93.3Very high5 Ų549.9 Ų49.93%0.0325%0.253CS..Hα-helixtrans-62.7-42.5176.4-172.90000111L4 H83 Q117 F164 V165 W170 G171 R172L4-V168 HydrophobicContact CD1-CB 4.28Å; L4-V168 HydrophobicContact CD1-CG1 3.75Å; L4-V168 HydrophobicContact CD2-CB 4.26Å; L4-V168 HydrophobicContact CD2-CG1 4.34Å; H83-V168 HydrophobicContact CB-CG1 4.14Å; H83-V168 WeakPolarHBondContact O-CG1 3.29Å; Q117-V168 HydrophobicContact CG-CG1 4.38Å; F164-V168 HydrophobicContact CD2-CG2 4.04Å; F164-V168 HydrophobicContact CE1-CG2 4.24Å; F164-V168 HydrophobicContact CE2-CG2 3.59Å; F164-V168 HydrophobicContact CZ-CG2 3.7Å; F164-V168 WeakPolarHBondContact O-CG2 3.41Å; F164-V168 PolarHBondContact O-N 2.68Å; V165-V168 PolarHBondContact O-N 2.73Å; V168-W170 VanDerWaalsContact C-N 3.32Å; V168-W170 PolarHBondContact O-N 3.37Å; V168-G171 PolarHBondContact O-N 2.9Å; V168-R172 PolarHBondContact O-N 2.82Å; V168-R172 VanDerWaalsContact O-N 3.15Å
169A94.3Very high93Very high7 Ų752.8 Ų52.86%0.05827%0.268CS..Hα-helixtrans-62.2-39.7176.300000112.1I49 V165 H167 R172 V173I49-A169 HydrophobicContact CD1-CB 3.9Å; V165-A169 VanDerWaalsContact O-CB 3.3Å; V165-A169 WeakPolarHBondContact O-CB 3.31Å; V165-A169 PolarHBondContact O-N 2.79Å; H167-A169 VanDerWaalsContact C-N 3.34Å; H167-A169 PolarHBondContact O-N 3.39Å; A169-R172 PolarHBondContact O-N 3.33Å; A169-V173 WeakPolarHBondContact O-CG2 2.94Å; A169-V173 PolarHBondContact O-N 3.23Å; A169-V173 VanDerWaalsContact O-N 3.13Å
170W91.9Very high92.6Very high78 Ų7853.2 Ų53.230%0.29527%0.27SS..Hα-helixtrans-63.7-48.9176.8-178-99.2000112.3I51 K52 S166 H167 V168 R172 V173 E174I51-W170 HydrophobicContact CB-CZ3 4.34Å; I51-W170 HydrophobicContact CG2-CE3 4.26Å; I51-W170 HydrophobicContact CG2-CZ3 3.74Å; K52-W170 HydrophobicContact CG-CH2 3.63Å; K52-W170 HydrophobicContact CG-CZ3 3.88Å; K52-W170 VanDerWaalsContact N-CZ3 3.35Å; S166-W170 WeakPolarHBondContact O-CB 3.49Å; S166-W170 PolarHBondContact O-N 3.38Å; H167-W170 PolarHBondContact O-N 2.99Å; V168-W170 VanDerWaalsContact C-N 3.32Å; V168-W170 PolarHBondContact O-N 3.37Å; W170-R172 PolarHBondContact O-N 3.23Å; W170-V173 PolarHBondContact O-N 2.92Å; W170-E174 HydrophobicContact CZ2-CG 4.22Å; W170-E174 PolarHBondContact NE1-OE1 3.01Å; W170-E174 PolarHBondContact NE1-OE2 3.48Å; W170-E174 PolarHBondContact O-N 3.04Å
171G91.3Very high92.3Very high36 Ų3654.6 Ų54.637%0.37128%0.279SS..Hα-helixtrans-58-34.7177.400000112.6H167 V168 A175H167-G171 PolarHBondContact O-N 3.19Å; V168-G171 PolarHBondContact O-N 2.9Å; G171-A175 WeakPolarHBondContact O-CB 3.03Å; G171-A175 PolarHBondContact O-N 2.67Å
172R89.8Confident92Very high56 Ų5661.4 Ų61.421%0.21131%0.309CS..Hα-helixtrans-64.7-47.1172.7-175.2-179.5179156.817.6111.9M1 H3 H83 V168 A169 W170 E174 A175 N176M1-R172 HydrophobicContact SD-CG 4.18Å; M1-R172 PolarHBondContact SD-NE 3.39Å; H3-R172 PolarHBondContact CD2-NH1 3.1Å; H3-R172 PolarHBondContact NE2-NH1 3.08Å; H3-R172 VanDerWaalsContact NE2-NH1 3.11Å; H3-R172 PolarHBondContact O-NH1 3.3Å; H83-R172 PolarHBondContact CE1-NH1 3.34Å; H83-R172 VanDerWaalsContact CE1-NH1 3.26Å; H83-R172 VanDerWaalsContact NE2-CZ 3.27Å; H83-R172 PolarHBondContact NE2-NH1 3.11Å; V168-R172 PolarHBondContact O-N 2.82Å; V168-R172 VanDerWaalsContact O-N 3.15Å; A169-R172 PolarHBondContact O-N 3.33Å; W170-R172 PolarHBondContact O-N 3.23Å; R172-E174 VanDerWaalsContact C-N 3.32Å; R172-E174 PolarHBondContact O-N 3.31Å; R172-A175 PolarHBondContact O-N 3.12Å; R172-N176 PolarHBondContact O-N 3.09Å; R172-N176 PolarHBondContact O-ND2 2.57Å
173V89.2Confident91.6Very high32 Ų3266.6 Ų66.619%0.19433%0.334CS..Hα-helixtrans-59.1-45.9179.1172.40000110.5I51 A169 W170 N176 E177I51-V173 HydrophobicContact CD1-CG2 4.1Å; I51-V173 HydrophobicContact CG2-CG1 4.37Å; A169-V173 WeakPolarHBondContact O-CG2 2.94Å; A169-V173 PolarHBondContact O-N 3.23Å; A169-V173 VanDerWaalsContact O-N 3.13Å; W170-V173 PolarHBondContact O-N 2.92Å; V173-N176 PolarHBondContact O-N 3.27Å; V173-E177 HydrophobicContact CG1-CG 4.5Å; V173-E177 WeakPolarHBondContact O-CG 3.27Å; V173-E177 PolarHBondContact O-N 3.12Å
174E89Confident91.1Very high81 Ų8168 Ų6838%0.37934%0.344SS..Hα-helixtrans-63-43.3178.7-70.1-175.5147.600112.9W170 R172 N176 E177 Q178W170-E174 HydrophobicContact CZ2-CG 4.22Å; W170-E174 PolarHBondContact NE1-OE1 3.01Å; W170-E174 PolarHBondContact NE1-OE2 3.48Å; W170-E174 PolarHBondContact O-N 3.04Å; R172-E174 VanDerWaalsContact C-N 3.32Å; R172-E174 PolarHBondContact O-N 3.31Å; E174-N176 VanDerWaalsContact C-N 3.3Å; E174-N176 PolarHBondContact O-N 3.06Å; E174-E177 PolarHBondContact O-N 3.43Å; E174-Q178 VanDerWaalsContact O-CG 3.31Å; E174-Q178 WeakPolarHBondContact O-CG 3.19Å; E174-Q178 PolarHBondContact O-N 2.94Å
175A88Confident90.6Very high53 Ų5374.3 Ų74.344%0.43838%0.378SS..Hα-helixtrans-60.3-40.6179.200000112.3G171 R172 Q178 E179G171-A175 WeakPolarHBondContact O-CB 3.03Å; G171-A175 PolarHBondContact O-N 2.67Å; R172-A175 PolarHBondContact O-N 3.12Å; A175-Q178 PolarHBondContact O-N 3Å; A175-E179 PolarHBondContact O-N 3.21Å
176N86.9Confident89.9Confident37 Ų3781.2 Ų81.220%0.19843%0.426CS..Hα-helixtrans-71.2-41.9178.2-68.6-67.3000112.1M1 R172 V173 E174 Q178 E179 E180M1-N176 HydrophobicContact CE-CB 3.99Å; M1-N176 VanDerWaalsContact CE-CG 3.41Å; M1-N176 WeakPolarHBondContact CE-ND2 3.44Å; M1-N176 HydrophobicContact SD-CB 4.48Å; M1-N176 PolarHBondContact SD-ND2 3.07Å; R172-N176 PolarHBondContact O-N 3.09Å; R172-N176 PolarHBondContact O-ND2 2.57Å; V173-N176 PolarHBondContact O-N 3.27Å; E174-N176 VanDerWaalsContact C-N 3.3Å; E174-N176 PolarHBondContact O-N 3.06Å; N176-Q178 PolarHBondContact O-N 2.66Å; N176-E179 PolarHBondContact O-N 3.25Å; N176-E179 VanDerWaalsContact O-N 3.1Å; N176-E180 WeakPolarHBondContact O-CG 2.79Å; N176-E180 PolarHBondContact O-N 3.43Å
177E88.5Confident89.7Confident71 Ų7183.4 Ų83.433%0.33243%0.434SS..Hα-helixtrans-59.6-38.6175.5-72.6-178.9-177.700111.2K52 V173 E174 L181K52-E177 WeakPolarHBondContact CE-OE1 3.3Å; K52-E177 IonicContact NZ-OE1 2.6Å; K52-E177 PolarHBondContact NZ-OE1 3.38Å; K52-E177 IonicContact NZ-OE2 2.76Å; K52-E177 PolarHBondContact NZ-OE2 2.77Å; V173-E177 HydrophobicContact CG1-CG 4.5Å; V173-E177 WeakPolarHBondContact O-CG 3.27Å; V173-E177 PolarHBondContact O-N 3.12Å; E174-E177 PolarHBondContact O-N 3.43Å; E177-L181 WeakPolarHBondContact O-CB 3.34Å; E177-L181 WeakPolarHBondContact O-CD1 3.45Å; E177-L181 WeakPolarHBondContact O-CG 3.05Å; E177-L181 PolarHBondContact O-N 3.11Å; E177-L181 VanDerWaalsContact O-N 3.07Å
178Q89.1Confident89.4Confident113 Ų11382.6 Ų82.653%0.52843%0.433SS..Hα-helixtrans-67.6-36.4174.7-71.2177.91400113.1E174 A175 N176 K182E174-Q178 VanDerWaalsContact O-CG 3.31Å; E174-Q178 WeakPolarHBondContact O-CG 3.19Å; E174-Q178 PolarHBondContact O-N 2.94Å; A175-Q178 PolarHBondContact O-N 3Å; N176-Q178 PolarHBondContact O-N 2.66Å; Q178-K182 VanDerWaalsContact O-CG 3.3Å; Q178-K182 WeakPolarHBondContact O-CG 3.29Å; Q178-K182 PolarHBondContact O-N 3.18Å
179E89.2Confident89.1Confident114 Ų11486.9 Ų86.953%0.53346%0.456SS..Hα-helixtrans-68.6-44.8176.7-171.9170.6-168.800111.6A175 N176 L181 K182 I183A175-E179 PolarHBondContact O-N 3.21Å; N176-E179 PolarHBondContact O-N 3.25Å; N176-E179 VanDerWaalsContact O-N 3.1Å; E179-L181 VanDerWaalsContact C-N 3.34Å; E179-L181 PolarHBondContact O-N 3.27Å; E179-K182 WeakPolarHBondContact O-CB 3.46Å; E179-K182 PolarHBondContact O-N 2.91Å; E179-K182 VanDerWaalsContact O-N 3.12Å; E179-I183 HydrophobicContact CG-CD1 4.36Å; E179-I183 WeakPolarHBondContact O-CG1 3.5Å; E179-I183 PolarHBondContact O-N 3.08Å; E179-I183 VanDerWaalsContact O-N 3.13Å
180E89.7Confident88.8Confident117 Ų11791.6 Ų91.655%0.54748%0.479SS..Hα-helixtrans-59.4-43.4175.1-71.5177-178.300111.7N176 K182 I183 M184N176-E180 WeakPolarHBondContact O-CG 2.79Å; N176-E180 PolarHBondContact O-N 3.43Å; E180-K182 VanDerWaalsContact C-N 3.3Å; E180-K182 PolarHBondContact O-N 3.25Å; E180-I183 PolarHBondContact O-N 3.19Å; E180-M184 WeakPolarHBondContact O-CG 3.45Å; E180-M184 PolarHBondContact O-N 3.49Å; E180-M184 VanDerWaalsContact O-N 3.07Å
181L91.2Very high88.6Confident93 Ų9392.5 Ų92.549%0.48749%0.491SS..Hα-helixtrans-62.8-33.9175.8-74.8167.9000112.9E177 E179 M184 N185E177-L181 WeakPolarHBondContact O-CB 3.34Å; E177-L181 WeakPolarHBondContact O-CD1 3.45Å; E177-L181 WeakPolarHBondContact O-CG 3.05Å; E177-L181 PolarHBondContact O-N 3.11Å; E177-L181 VanDerWaalsContact O-N 3.07Å; E179-L181 VanDerWaalsContact C-N 3.34Å; E179-L181 PolarHBondContact O-N 3.27Å; L181-M184 HydrophobicContact CD2-CE 3.84Å; L181-M184 HydrophobicContact CG-CE 4.38Å; L181-N185 WeakPolarHBondContact O-CB 3.46Å; L181-N185 VanDerWaalsContact O-CG 3.31Å; L181-N185 PolarHBondContact O-N 3.3Å; L181-N185 PolarHBondContact O-ND2 3.1Å
182K90.8Very high88.4Confident145 Ų14596.3 Ų96.363%0.6350%0.499SS*.Hα-helixtrans-69.5-40.3176.8-74.1168.8-174.5173.40111.7Q178 E179 E180 N185 S186Q178-K182 VanDerWaalsContact O-CG 3.3Å; Q178-K182 WeakPolarHBondContact O-CG 3.29Å; Q178-K182 PolarHBondContact O-N 3.18Å; E179-K182 WeakPolarHBondContact O-CB 3.46Å; E179-K182 PolarHBondContact O-N 2.91Å; E179-K182 VanDerWaalsContact O-N 3.12Å; E180-K182 VanDerWaalsContact C-N 3.3Å; E180-K182 PolarHBondContact O-N 3.25Å; K182-N185 PolarHBondContact O-N 2.93Å; K182-S186 PolarHBondContact O-N 3.26Å; K182-S186 PolarHBondContact O-OG 3.31Å
183I89.3Confident88.3Confident114 Ų11499.1 Ų99.159%0.58552%0.519SS*.Hα-helixtrans-67.1-37.2178.4-63.9165.8000111.2E179 E180 N185 S186E179-I183 HydrophobicContact CG-CD1 4.36Å; E179-I183 WeakPolarHBondContact O-CG1 3.5Å; E179-I183 PolarHBondContact O-N 3.08Å; E179-I183 VanDerWaalsContact O-N 3.13Å; E180-I183 PolarHBondContact O-N 3.19Å; I183-N185 VanDerWaalsContact C-N 3.33Å; I183-S186 PolarHBondContact O-OG 3.48Å
184M85.5Confident88.2Confident134 Ų134104.3 Ų104.366%0.6654%0.544SS*.Hα-helixtrans-72.9-24.6178.2-70.1-173.7-6600113.8E180 L181E180-M184 WeakPolarHBondContact O-CG 3.45Å; E180-M184 PolarHBondContact O-N 3.49Å; E180-M184 VanDerWaalsContact O-N 3.07Å; L181-M184 HydrophobicContact CD2-CE 3.84Å; L181-M184 HydrophobicContact CG-CE 4.38Å
185N87.4Confident88.1Confident139 Ų139106.3 Ų106.374%0.74356%0.558SS**THydrogen-bonded Turntrans-98.30.1-178.4-68.9-41.1000113.6L181 K182 I183L181-N185 WeakPolarHBondContact O-CB 3.46Å; L181-N185 VanDerWaalsContact O-CG 3.31Å; L181-N185 PolarHBondContact O-N 3.3Å; L181-N185 PolarHBondContact O-ND2 3.1Å; K182-N185 PolarHBondContact O-N 2.93Å; I183-N185 VanDerWaalsContact C-N 3.33Å
186S82.1Confident88.1Confident145 Ų145111.1 Ų111.1100%1.01457%0.569SS**  trans-96.30174.164.30000111.5K182 I183K182-S186 PolarHBondContact O-N 3.26Å; K182-S186 PolarHBondContact O-OG 3.31Å; I183-S186 PolarHBondContact O-OG 3.48Å

Retrieved 186 of 186 residues in 244.4 ms (Link to these results)

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