A0A093H1L4_STRCA Loading...

E2 ubiquitin-conjugating enzyme

AlphaFold DB (D3ZYE1), UniProt , Accession A0A093H1L4, Species STRCA (Struthio camelus australis), Gene n/a, Length 126 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1S85.3Confident94.9Very high115 Ų11584.9 Ų84.980%0.80449%0.49SS*.  0155.6050.20000109.1S14 T15S1-S14 CarbonylContact O-C 3.49Å; S1-S14 VanDerWaalsContact O-CA 3.23Å; S1-S14 WeakPolarHBondContact O-CA 3.34Å; S1-S14 PolarHBondContact O-OG 3.43Å; S1-S14 VanDerWaalsContact O-OG 3.11Å; S1-T15 PolarHBondContact N-O 2.79Å; S1-T15 PolarHBondContact O-N 3.38Å
2A94Very high95.2Very high41 Ų4183.6 Ų83.634%0.33947%0.471SS..EExtended strand (participates in β ladder)trans-147.2149.9174.200000111.5W12 R13 I33 I78 L82A2-W12 HydrophobicContact CB-CE3 4.15Å; A2-W12 HydrophobicContact CB-CZ3 4.5Å; A2-R13 VanDerWaalsContact CA-O 3.25Å; A2-R13 WeakPolarHBondContact CA-O 3.48Å; A2-I33 HydrophobicContact CB-CD1 4.3Å; A2-I78 HydrophobicContact CB-CG2 4.48Å; A2-L82 HydrophobicContact CB-CD1 3.79Å
3G95.6Very high95.4Very high21 Ų2184.7 Ų84.722%0.21646%0.463CS..EExtended strand (participates in β ladder)trans-175.7173.3176.300000112.9W12 R13G3-W12 CarbonylContact O-C 3.51Å; G3-W12 WeakPolarHBondContact O-CA 3.38Å; G3-W12 WeakPolarHBondContact O-CB 3.36Å; G3-R13 PolarHBondContact N-O 2.67Å; G3-R13 PolarHBondContact O-N 3.46Å
4P96.7Very high95.6Very high69 Ų6978.7 Ų78.745%0.44843%0.43SS..EExtended strand (participates in β ladder)trans-55.5142.7176.9-22.932.3000112.3G6 E11 W12P4-G6 VanDerWaalsContact C-N 3.26Å; P4-G6 WeakPolarHBondContact CB-O 3.42Å; P4-E11 WeakPolarHBondContact CA-O 3.24Å; P4-W12 HydrophobicContact CG-CZ2 4.39Å
5K94.5Very high95.8Very high93 Ų9376.2 Ų76.240%0.40442%0.418SS..SBendtrans-72.5-21.7174.4-71.6175.4-177.7174.90113E11 W12 R13 D32K5-E11 HydrophobicContact CD-CB 4.41Å; K5-E11 PolarHBondContact N-O 2.76Å; K5-W12 VanDerWaalsContact CE-O 3.29Å; K5-W12 WeakPolarHBondContact CE-O 3.46Å; K5-R13 HydrophobicContact CG-CB 3.91Å; K5-D32 WeakPolarHBondContact CE-OD1 3.35Å; K5-D32 IonicContact NZ-OD1 3.75Å; K5-D32 PolarHBondContact NZ-OD1 2.85Å; K5-D32 IonicContact NZ-OD2 3.83Å
6G95.3Very high95.9Very high46 Ų4671.9 Ų71.947%0.47439%0.394SS..SBendtrans-179.3-142.2-175.500000108.8P4 N8P4-G6 VanDerWaalsContact C-N 3.26Å; P4-G6 WeakPolarHBondContact CB-O 3.42Å; G6-N8 VanDerWaalsContact C-N 3.29Å; G6-N8 PolarHBondContact O-N 2.71Å
7D95.6Very high96Very high170 Ų17074.8 Ų74.891%0.90941%0.408SS*.SBendtrans-72.5-21.5-174-55.6-32000113.8I9D7-I9 PolarHBondContact O-N 3.32Å; D7-I9 VanDerWaalsContact O-N 3.13Å
8N95.5Very high96.1Very high75 Ų7571 Ų7140%0.40139%0.39SS..  trans-76.9101176.6-174.2-0.1000111G6 Y10 E11G6-N8 VanDerWaalsContact C-N 3.29Å; G6-N8 PolarHBondContact O-N 2.71Å; N8-Y10 PolarHBondContact O-N 2.91Å; N8-Y10 VanDerWaalsContact O-N 3.1Å; N8-Y10 WeakPolarHBondContact OD1-CB 3.42Å; N8-Y10 PolarHBondContact OD1-N 3.32Å; N8-E11 HydrophobicContact CB-CB 4.45Å; N8-E11 PolarHBondContact O-N 3.46Å; N8-E11 VanDerWaalsContact O-N 3.07Å
9I96Very high96.2Very high111 Ų11168.1 Ų68.157%0.56937%0.374SS*.THydrogen-bonded Turntrans-62.6-15.9178.765.4167.8000114D7 W12D7-I9 PolarHBondContact O-N 3.32Å; D7-I9 VanDerWaalsContact O-N 3.13Å; I9-W12 VanDerWaalsContact O-CD1 3.24Å; I9-W12 PolarHBondContact O-NE1 3.44Å
10Y97.4Very high96.2Very high110 Ų11070.5 Ų70.543%0.43139%0.393SS..THydrogen-bonded Turntrans-86.7-7.4177.6-63-85.8000113.2N8 T34 F35N8-Y10 PolarHBondContact O-N 2.91Å; N8-Y10 VanDerWaalsContact O-N 3.1Å; N8-Y10 WeakPolarHBondContact OD1-CB 3.42Å; N8-Y10 PolarHBondContact OD1-N 3.32Å; Y10-T34 WeakPolarHBondContact O-CA 3.41Å; Y10-F35 HydrophobicContact CD1-CB 3.86Å; Y10-F35 WeakPolarHBondContact O-CD2 3.45Å; Y10-F35 PolarHBondContact O-N 3.08Å
11E98.2Very high96.2Very high83 Ų8370.6 Ų70.639%0.38841%0.411SS..EExtended strand (participates in β ladder)trans-119.4109.2-179.2-75.9-171.4-16400111.7P4 K5 N8P4-E11 WeakPolarHBondContact CA-O 3.24Å; K5-E11 HydrophobicContact CD-CB 4.41Å; K5-E11 PolarHBondContact N-O 2.76Å; N8-E11 HydrophobicContact CB-CB 4.45Å; N8-E11 PolarHBondContact O-N 3.46Å; N8-E11 VanDerWaalsContact O-N 3.07Å
12W98.4Very high96.8Very high69 Ų6966 Ų6626%0.26138%0.379SS..EExtended strand (participates in β ladder)trans-115.5154.8-175.6-7739.6000111.4A2 G3 P4 K5 I9 I33 F35A2-W12 HydrophobicContact CB-CE3 4.15Å; A2-W12 HydrophobicContact CB-CZ3 4.5Å; G3-W12 CarbonylContact O-C 3.51Å; G3-W12 WeakPolarHBondContact O-CA 3.38Å; G3-W12 WeakPolarHBondContact O-CB 3.36Å; P4-W12 HydrophobicContact CG-CZ2 4.39Å; K5-W12 VanDerWaalsContact CE-O 3.29Å; K5-W12 WeakPolarHBondContact CE-O 3.46Å; I9-W12 VanDerWaalsContact O-CD1 3.24Å; I9-W12 PolarHBondContact O-NE1 3.44Å; W12-I33 HydrophobicContact CB-CB 3.87Å; W12-I33 HydrophobicContact CB-CG2 4.3Å; W12-I33 PolarHBondContact N-O 2.84Å; W12-I33 PolarHBondContact O-N 3.04Å; W12-F35 HydrophobicContact CB-CE2 4.18Å; W12-F35 AromaticContact CD1-CE2 3.58Å; W12-F35 AromaticContact CD2-CE2 3.78Å; W12-F35 HydrophobicContact CD2-CE2 3.78Å; W12-F35 HydrophobicContact CD2-CZ 4.19Å; W12-F35 AromaticContact CE2-CE2 3.84Å; W12-F35 HydrophobicContact CE3-CE2 4.49Å; W12-F35 HydrophobicContact CE3-CZ 4.5Å; W12-F35 AromaticContact CG-CE2 3.63Å; W12-F35 HydrophobicContact CG-CE2 3.63Å; W12-F35 HydrophobicContact CG-CZ 4.45Å; W12-F35 AromaticContact NE1-CE2 3.68Å
13R98.2Very high97Very high98 Ų9864.9 Ų64.937%0.3737%0.367SS..EExtended strand (participates in β ladder)trans-116.8139.9167.9-161.4172.4-157.6173.3-1.7109A2 G3 K5 L31 R49A2-R13 VanDerWaalsContact CA-O 3.25Å; A2-R13 WeakPolarHBondContact CA-O 3.48Å; G3-R13 PolarHBondContact N-O 2.67Å; G3-R13 PolarHBondContact O-N 3.46Å; K5-R13 HydrophobicContact CG-CB 3.91Å; R13-L31 WeakPolarHBondContact CA-O 3.31Å; R13-R49 VanDerWaalsContact NH2-NH1 3.16Å
14S98.3Very high97.1Very high1 Ų164.1 Ų64.11%0.00736%0.358CS..EExtended strand (participates in β ladder)trans-120.3149.8171.8-1790000110.8S1 F30 L31 L82S1-S14 CarbonylContact O-C 3.49Å; S1-S14 VanDerWaalsContact O-CA 3.23Å; S1-S14 WeakPolarHBondContact O-CA 3.34Å; S1-S14 PolarHBondContact O-OG 3.43Å; S1-S14 VanDerWaalsContact O-OG 3.11Å; S14-F30 WeakPolarHBondContact O-CA 3.37Å; S14-L31 PolarHBondContact N-O 3.05Å; S14-L31 PolarHBondContact O-N 2.87Å; S14-L82 VanDerWaalsContact OG-CD2 3.28Å; S14-L82 WeakPolarHBondContact OG-CD2 3.47Å
15T97.8Very high97.2Very high41 Ų4166.3 Ų66.325%0.25236%0.363SS..EExtended strand (participates in β ladder)trans-121121.7170.1-53.30000108.2S1 V28 F29 F30S1-T15 PolarHBondContact N-O 2.79Å; S1-T15 PolarHBondContact O-N 3.38Å; T15-V28 HydrophobicContact CG2-CG1 3.58Å; T15-F29 WeakPolarHBondContact CA-O 3.45Å; T15-F30 HydrophobicContact CG2-CD1 4.49Å; T15-F30 HydrophobicContact CG2-CE1 4.27Å
16I97.5Very high97.3Very high7 Ų764.8 Ų64.84%0.03637%0.373CS..EExtended strand (participates in β ladder)trans-111.5127.1172.6-68.4179.4000107.7F29 L31 L82 I85 L89I16-F29 PolarHBondContact N-O 2.77Å; I16-F29 PolarHBondContact O-N 3.47Å; I16-L31 HydrophobicContact CB-CD1 4.04Å; I16-L31 HydrophobicContact CD1-CD1 3.72Å; I16-L31 HydrophobicContact CD1-CD2 4.05Å; I16-L31 HydrophobicContact CG1-CD1 3.78Å; I16-L82 HydrophobicContact CD1-CD2 4.02Å; I16-L82 HydrophobicContact CG1-CD2 4.41Å; I16-I85 HydrophobicContact CD1-CB 4.17Å; I16-I85 HydrophobicContact CD1-CG2 3.62Å; I16-L89 HydrophobicContact CG2-CD1 3.98Å
17L97.5Very high97.5Very high121 Ų12162.6 Ų62.663%0.63435%0.351SS*.EExtended strand (participates in β ladder)trans-81.3137.3166-59.5179.8000107.9G27 V28L17-G27 WeakPolarHBondContact CA-O 3.48Å; L17-V28 HydrophobicContact CD2-CG2 3.95Å
18G97.9Very high97.6Very high7 Ų757 Ų577%0.07232%0.322CS..PPolyproline II helixtrans-55.9128.6174.700000110.8Y24 G27G18-Y24 WeakPolarHBondContact CA-O 3.33Å; G18-G27 PolarHBondContact N-O 3.17Å
19P97.8Very high97.8Very high15 Ų1553.4 Ų53.410%0.09730%0.303CS..PPolyproline II helixtrans-55.8136.3-175.9-26.834000112.1G21 S22 L89 T90P19-G21 PolarHBondContact O-N 3.01Å; P19-S22 VanDerWaalsContact O-CB 3.29Å; P19-S22 WeakPolarHBondContact O-CB 3.29Å; P19-S22 PolarHBondContact O-N 3.24Å; P19-S22 VanDerWaalsContact O-N 3.09Å; P19-S22 PolarHBondContact O-OG 2.96Å; P19-L89 HydrophobicContact CG-CB 3.99Å; P19-T90 WeakPolarHBondContact CB-OG1 3.38Å
20P96.6Very high97.9Very high116 Ų11651.7 Ų51.775%0.75329%0.292SS*.THydrogen-bonded Turntrans-56.3138.4173.4-23.833.8000111.4S22P20-S22 PolarHBondContact O-N 3.36Å
21G95.5Very high97.9Very high74 Ų7446.5 Ų46.576%0.76327%0.271SS*.THydrogen-bonded Turntrans79.4-9.3-175.700000115P19 E25P19-G21 PolarHBondContact O-N 3.01Å; G21-E25 WeakPolarHBondContact CA-OE2 3.35Å; G21-E25 PolarHBondContact N-OE2 2.93Å
22S97.6Very high97.9Very high18 Ų1844 Ų4413%0.12626%0.261CS..SBendtrans-85.2165.7175.278.70000112P19 P20 Y24 E25P19-S22 VanDerWaalsContact O-CB 3.29Å; P19-S22 WeakPolarHBondContact O-CB 3.29Å; P19-S22 PolarHBondContact O-N 3.24Å; P19-S22 VanDerWaalsContact O-N 3.09Å; P19-S22 PolarHBondContact O-OG 2.96Å; P20-S22 PolarHBondContact O-N 3.36Å; S22-Y24 PolarHBondContact O-N 3.42Å; S22-Y24 VanDerWaalsContact O-N 3.08Å; S22-Y24 PolarHBondContact OG-N 3.32Å; S22-Y24 VanDerWaalsContact OG-N 3.12Å; S22-E25 WeakPolarHBondContact O-CB 3.49Å; S22-E25 PolarHBondContact O-N 3.48Å; S22-E25 VanDerWaalsContact O-N 3.16Å; S22-E25 PolarHBondContact OG-N 2.87Å
23V98.5Very high98Very high17 Ų1740.8 Ų40.810%0.10325%0.248CC..THydrogen-bonded Turntrans-64-9.2170.4-62.10000113.6D114 A117 R118 T121V23-D114 HydrophobicContact CG1-CB 3.62Å; V23-A117 HydrophobicContact CB-CB 3.73Å; V23-A117 HydrophobicContact CG1-CB 4.41Å; V23-A117 HydrophobicContact CG2-CB 3.5Å; V23-R118 HydrophobicContact CB-CG 4.09Å; V23-R118 WeakPolarHBondContact O-CG 3.46Å; V23-T121 PolarHBondContact O-OG1 3.06Å; V23-T121 VanDerWaalsContact O-OG1 3.1Å
24Y98.7Very high98Very high5 Ų538.8 Ų38.82%0.0225%0.247CC..THydrogen-bonded Turntrans-100.3-5.1179.6-49.8-64.8000113G18 S22 G26 G27 F29 I52 Y53 H54 L89 A117 T121G18-Y24 WeakPolarHBondContact CA-O 3.33Å; S22-Y24 PolarHBondContact O-N 3.42Å; S22-Y24 VanDerWaalsContact O-N 3.08Å; S22-Y24 PolarHBondContact OG-N 3.32Å; S22-Y24 VanDerWaalsContact OG-N 3.12Å; Y24-G26 PolarHBondContact O-N 3.17Å; Y24-G27 PolarHBondContact O-N 3.19Å; Y24-F29 HydrophobicContact CD1-CZ 4.09Å; Y24-F29 HydrophobicContact CG-CZ 4.36Å; Y24-I52 HydrophobicContact CD1-CD1 3.81Å; Y24-I52 HydrophobicContact CD1-CG1 3.95Å; Y24-I52 HydrophobicContact CE1-CD1 3.71Å; Y24-I52 HydrophobicContact CE1-CG1 3.62Å; Y24-I52 HydrophobicContact CG-CD1 4.4Å; Y24-Y53 PolarHBondContact OH-O 3.01Å; Y24-H54 AromaticContact CE2-CD2 3.86Å; Y24-H54 AromaticContact CZ-CD2 3.64Å; Y24-H54 PolarHBondContact OH-CD2 2.85Å; Y24-L89 HydrophobicContact CD2-CB 3.91Å; Y24-L89 HydrophobicContact CD2-CD2 4.13Å; Y24-L89 VanDerWaalsContact CD2-O 3.27Å; Y24-L89 WeakPolarHBondContact CD2-O 3.44Å; Y24-L89 HydrophobicContact CE2-CB 4.2Å; Y24-L89 HydrophobicContact CE2-CD2 4.05Å; Y24-L89 WeakPolarHBondContact CE2-O 3.35Å; Y24-A117 HydrophobicContact CE1-CB 4.24Å; Y24-T121 WeakPolarHBondContact O-CG2 3.33Å
25E98.2Very high97.9Very high116 Ų11639.6 Ų39.654%0.54225%0.251SS..THydrogen-bonded Turntrans-49.5137.3-179.7-176.5174.6171.700112.2G21 S22 G27G21-E25 WeakPolarHBondContact CA-OE2 3.35Å; G21-E25 PolarHBondContact N-OE2 2.93Å; S22-E25 WeakPolarHBondContact O-CB 3.49Å; S22-E25 PolarHBondContact O-N 3.48Å; S22-E25 VanDerWaalsContact O-N 3.16Å; S22-E25 PolarHBondContact OG-N 2.87Å; E25-G27 PolarHBondContact O-N 2.88Å
26G97.7Very high97.9Very high61 Ų6139.3 Ų39.363%0.62925%0.251SS*.THydrogen-bonded Turntrans80.3-10.9-175.600000114.7Y24Y24-G26 PolarHBondContact O-N 3.17Å
27G98.4Very high97.9Very high0 Ų044.5 Ų44.50%029%0.285CS..  trans-79147.7174.900000113.9L17 G18 Y24 E25 A125L17-G27 WeakPolarHBondContact CA-O 3.48Å; G18-G27 PolarHBondContact N-O 3.17Å; Y24-G27 PolarHBondContact O-N 3.19Å; E25-G27 PolarHBondContact O-N 2.88Å; G27-A125 CarbonylContact C-O 3.5Å; G27-A125 WeakPolarHBondContact CA-O 3.46Å
28V98.5Very high97.9Very high52 Ų5242.4 Ų42.432%0.31527%0.274SS..EExtended strand (participates in β ladder)trans-114.7110.8172.5-174.90000108.7T15 L17 F30 A125T15-V28 HydrophobicContact CG2-CG1 3.58Å; L17-V28 HydrophobicContact CD2-CG2 3.95Å; V28-F30 HydrophobicContact CG1-CE1 4.34Å; V28-F30 HydrophobicContact CG1-CZ 4.07Å; V28-A125 PolarHBondContact N-O 3.35Å
29F98.6Very high97.8Very high0 Ų045.5 Ų45.50%028%0.284CS..EExtended strand (participates in β ladder)trans-106.9123.6-176.6-58.6-89000110.3T15 I16 Y24 L31 F48 T50 I52 T121 A125T15-F29 WeakPolarHBondContact CA-O 3.45Å; I16-F29 PolarHBondContact N-O 2.77Å; I16-F29 PolarHBondContact O-N 3.47Å; Y24-F29 HydrophobicContact CD1-CZ 4.09Å; Y24-F29 HydrophobicContact CG-CZ 4.36Å; F29-L31 HydrophobicContact CB-CD1 4.44Å; F29-F48 HydrophobicContact CB-CD1 4.21Å; F29-F48 HydrophobicContact CB-CE1 3.8Å; F29-F48 HydrophobicContact CD1-CD1 4.29Å; F29-F48 HydrophobicContact CD1-CE1 4.07Å; F29-F48 HydrophobicContact CG-CE1 4.09Å; F29-T50 HydrophobicContact CD1-CG2 3.79Å; F29-T50 HydrophobicContact CE1-CG2 4.32Å; F29-I52 HydrophobicContact CD1-CB 4.38Å; F29-I52 HydrophobicContact CD1-CD1 4.02Å; F29-I52 HydrophobicContact CD1-CG1 4.41Å; F29-I52 HydrophobicContact CE1-CB 4.07Å; F29-I52 HydrophobicContact CE1-CD1 3.67Å; F29-I52 HydrophobicContact CE1-CG1 3.8Å; F29-I52 HydrophobicContact CZ-CD1 4.16Å; F29-I52 HydrophobicContact CZ-CG1 4.47Å; F29-T121 HydrophobicContact CZ-CG2 4.26Å; F29-A125 HydrophobicContact CD1-CB 4.04Å; F29-A125 HydrophobicContact CE1-CB 3.59Å; F29-A125 HydrophobicContact CE2-CB 4.21Å; F29-A125 HydrophobicContact CZ-CB 3.69Å
30F98.3Very high97.8Very high75 Ų7547 Ų4733%0.32929%0.293SS..EExtended strand (participates in β ladder)trans-92.1134.9172.5-60.1-67.9000109.9S14 T15 V28 R49 T50S14-F30 WeakPolarHBondContact O-CA 3.37Å; T15-F30 HydrophobicContact CG2-CD1 4.49Å; T15-F30 HydrophobicContact CG2-CE1 4.27Å; V28-F30 HydrophobicContact CG1-CE1 4.34Å; V28-F30 HydrophobicContact CG1-CZ 4.07Å; F30-R49 HydrophobicContact CB-CB 4.29Å; F30-R49 WeakPolarHBondContact O-CA 3.42Å; F30-R49 WeakPolarHBondContact O-CB 3.34Å; F30-R49 PolarHBondContact O-N 3.49Å; F30-T50 PolarHBondContact N-OG1 2.91Å; F30-T50 PolarHBondContact O-N 2.65Å
31L98.7Very high97.8Very high0 Ų049.4 Ų49.40%029%0.292CS..EExtended strand (participates in β ladder)trans-123.8145.6174.3-59.383.6000109.4R13 S14 I16 F29 V46 T47 F48 I63 I85R13-L31 WeakPolarHBondContact CA-O 3.31Å; S14-L31 PolarHBondContact N-O 3.05Å; S14-L31 PolarHBondContact O-N 2.87Å; I16-L31 HydrophobicContact CB-CD1 4.04Å; I16-L31 HydrophobicContact CD1-CD1 3.72Å; I16-L31 HydrophobicContact CD1-CD2 4.05Å; I16-L31 HydrophobicContact CG1-CD1 3.78Å; F29-L31 HydrophobicContact CB-CD1 4.44Å; L31-V46 HydrophobicContact CB-CG1 4.45Å; L31-V46 HydrophobicContact CD2-CG1 3.85Å; L31-T47 CarbonylContact C-O 3.53Å; L31-T47 VanDerWaalsContact CA-O 3.23Å; L31-T47 WeakPolarHBondContact CA-O 3.38Å; L31-F48 HydrophobicContact CD1-CE1 4.33Å; L31-F48 HydrophobicContact CD1-CZ 4.42Å; L31-F48 HydrophobicContact CD2-CD2 3.87Å; L31-F48 HydrophobicContact CD2-CE1 4.49Å; L31-F48 HydrophobicContact CD2-CE2 3.61Å; L31-F48 HydrophobicContact CD2-CG 4.41Å; L31-F48 HydrophobicContact CD2-CZ 3.95Å; L31-F48 HydrophobicContact CG-CD1 4.34Å; L31-F48 HydrophobicContact CG-CD2 4.19Å; L31-F48 HydrophobicContact CG-CE1 4.38Å; L31-F48 HydrophobicContact CG-CE2 4.23Å; L31-F48 HydrophobicContact CG-CG 4.25Å; L31-F48 HydrophobicContact CG-CZ 4.33Å; L31-I63 HydrophobicContact CD2-CD1 4.23Å; L31-I85 HydrophobicContact CD2-CD1 4.11Å; L31-I85 HydrophobicContact CD2-CG2 4.34Å
32D98.3Very high97.8Very high31 Ų3151.3 Ų51.317%0.16628%0.28CS..EExtended strand (participates in β ladder)trans-98.6134.7168-71.8-37.6000108.8K5 V46 T47K5-D32 WeakPolarHBondContact CE-OD1 3.35Å; K5-D32 IonicContact NZ-OD1 3.75Å; K5-D32 PolarHBondContact NZ-OD1 2.85Å; K5-D32 IonicContact NZ-OD2 3.83Å; D32-V46 WeakPolarHBondContact O-CA 3.45Å; D32-T47 PolarHBondContact N-O 3.09Å; D32-T47 PolarHBondContact O-N 3.33Å
33I98.5Very high97.8Very high1 Ų152.2 Ų52.21%0.00529%0.285CS..EExtended strand (participates in β ladder)trans-122.6126.7177.9-59.7170.9000107A2 W12 F35 P44 K45 V46 I78 L82A2-I33 HydrophobicContact CB-CD1 4.3Å; W12-I33 HydrophobicContact CB-CB 3.87Å; W12-I33 HydrophobicContact CB-CG2 4.3Å; W12-I33 PolarHBondContact N-O 2.84Å; W12-I33 PolarHBondContact O-N 3.04Å; I33-F35 HydrophobicContact CG2-CD2 4.45Å; I33-F35 HydrophobicContact CG2-CE2 3.84Å; I33-F35 HydrophobicContact CG2-CZ 3.92Å; I33-P44 HydrophobicContact CG2-CB 4.08Å; I33-K45 CarbonylContact C-O 3.56Å; I33-K45 WeakPolarHBondContact CA-O 3.49Å; I33-V46 HydrophobicContact CG1-CG1 4.12Å; I33-V46 HydrophobicContact CG1-CG2 4.19Å; I33-V46 HydrophobicContact CG2-CG2 4.41Å; I33-I78 HydrophobicContact CD1-CG2 4.05Å; I33-I78 HydrophobicContact CG2-CD1 4.15Å; I33-L82 HydrophobicContact CD1-CD2 4.35Å
34T98.3Very high97.8Very high56 Ų5651.5 Ų51.534%0.34428%0.281SS..EExtended strand (participates in β ladder)trans-127.5127.5178.4-48.20000109.9Y10 P44 K45Y10-T34 WeakPolarHBondContact O-CA 3.41Å; T34-P44 CarbonylContact O-C 3.38Å; T34-P44 WeakPolarHBondContact O-CA 3.48Å; T34-K45 PolarHBondContact N-O 2.97Å; T34-K45 PolarHBondContact O-N 3.17Å
35F98Very high97.8Very high19 Ų1958 Ų588%0.08331%0.31CS..  trans-97134.9175.7-57-92.1000109.1Y10 W12 I33 Y39 P44 I78Y10-F35 HydrophobicContact CD1-CB 3.86Å; Y10-F35 WeakPolarHBondContact O-CD2 3.45Å; Y10-F35 PolarHBondContact O-N 3.08Å; W12-F35 HydrophobicContact CB-CE2 4.18Å; W12-F35 AromaticContact CD1-CE2 3.58Å; W12-F35 AromaticContact CD2-CE2 3.78Å; W12-F35 HydrophobicContact CD2-CE2 3.78Å; W12-F35 HydrophobicContact CD2-CZ 4.19Å; W12-F35 AromaticContact CE2-CE2 3.84Å; W12-F35 HydrophobicContact CE3-CE2 4.49Å; W12-F35 HydrophobicContact CE3-CZ 4.5Å; W12-F35 AromaticContact CG-CE2 3.63Å; W12-F35 HydrophobicContact CG-CE2 3.63Å; W12-F35 HydrophobicContact CG-CZ 4.45Å; W12-F35 AromaticContact NE1-CE2 3.68Å; I33-F35 HydrophobicContact CG2-CD2 4.45Å; I33-F35 HydrophobicContact CG2-CE2 3.84Å; I33-F35 HydrophobicContact CG2-CZ 3.92Å; F35-Y39 AromaticContact CD1-CD1 3.94Å; F35-Y39 HydrophobicContact CD1-CD1 3.94Å; F35-Y39 AromaticContact CD1-CD2 3.62Å; F35-Y39 HydrophobicContact CD1-CD2 3.62Å; F35-Y39 HydrophobicContact CD1-CE1 4.11Å; F35-Y39 AromaticContact CD1-CE2 3.78Å; F35-Y39 HydrophobicContact CD1-CE2 3.78Å; F35-Y39 AromaticContact CD1-CG 3.69Å; F35-Y39 HydrophobicContact CD1-CG 3.69Å; F35-Y39 HydrophobicContact CE1-CD1 4.41Å; F35-Y39 HydrophobicContact CE1-CD2 4.2Å; F35-Y39 HydrophobicContact CE1-CE1 4.12Å; F35-Y39 AromaticContact CE1-CE2 3.87Å; F35-Y39 HydrophobicContact CE1-CE2 3.87Å; F35-Y39 HydrophobicContact CE1-CG 4.45Å; F35-Y39 AromaticContact CE1-CZ 3.83Å; F35-P44 HydrophobicContact CD1-CB 4.01Å; F35-P44 HydrophobicContact CE1-CB 4.13Å; F35-I78 HydrophobicContact CE1-CD1 3.53Å; F35-I78 HydrophobicContact CE1-CG1 3.7Å; F35-I78 HydrophobicContact CZ-CD1 3.67Å; F35-I78 HydrophobicContact CZ-CG1 3.57Å
36S97.3Very high97.8Very high35 Ų3552.9 Ų52.925%0.24529%0.286CS..  trans-80.9164.1167.569.10000110.2D38 Y39S36-D38 PolarHBondContact O-N 3.16Å; S36-D38 VanDerWaalsContact O-N 3.11Å; S36-D38 PolarHBondContact OG-N 3.42Å; S36-Y39 WeakPolarHBondContact O-CB 3.44Å; S36-Y39 PolarHBondContact O-N 2.95Å; S36-Y39 VanDerWaalsContact O-N 3.09Å
37P97.1Very high97.8Very high116 Ų11651.4 Ų51.475%0.75327%0.265SS*.THydrogen-bonded Turntrans-57.5-20.8170.1-2636000113.9Y39P37-Y39 VanDerWaalsContact C-N 3.32Å
38D97Very high97.8Very high76 Ų7651.9 Ų51.941%0.40627%0.267SS..THydrogen-bonded Turntrans-84.7-1179.7-56.4-38.7000113.2S36 F41 K42S36-D38 PolarHBondContact O-N 3.16Å; S36-D38 VanDerWaalsContact O-N 3.11Å; S36-D38 PolarHBondContact OG-N 3.42Å; D38-F41 WeakPolarHBondContact O-CA 3.39Å; D38-F41 WeakPolarHBondContact O-CB 3.42Å; D38-F41 PolarHBondContact O-N 3.08Å; D38-K42 HydrophobicContact CB-CB 4.17Å; D38-K42 HydrophobicContact CB-CD 3.92Å; D38-K42 HydrophobicContact CB-CG 3.94Å; D38-K42 PolarHBondContact O-N 3.12Å; D38-K42 WeakPolarHBondContact OD2-CD 3.09Å; D38-K42 WeakPolarHBondContact OD2-CE 3.27Å; D38-K42 IonicContact OD2-NZ 2.73Å; D38-K42 PolarHBondContact OD2-NZ 2.93Å
39Y96.9Very high97.8Very high73 Ų7356.3 Ų56.329%0.28628%0.278SS..THydrogen-bonded Turntrans-64.3133.2176-176.2-91.7000110.3F35 S36 P37 K42 P44 W72F35-Y39 AromaticContact CD1-CD1 3.94Å; F35-Y39 HydrophobicContact CD1-CD1 3.94Å; F35-Y39 AromaticContact CD1-CD2 3.62Å; F35-Y39 HydrophobicContact CD1-CD2 3.62Å; F35-Y39 HydrophobicContact CD1-CE1 4.11Å; F35-Y39 AromaticContact CD1-CE2 3.78Å; F35-Y39 HydrophobicContact CD1-CE2 3.78Å; F35-Y39 AromaticContact CD1-CG 3.69Å; F35-Y39 HydrophobicContact CD1-CG 3.69Å; F35-Y39 HydrophobicContact CE1-CD1 4.41Å; F35-Y39 HydrophobicContact CE1-CD2 4.2Å; F35-Y39 HydrophobicContact CE1-CE1 4.12Å; F35-Y39 AromaticContact CE1-CE2 3.87Å; F35-Y39 HydrophobicContact CE1-CE2 3.87Å; F35-Y39 HydrophobicContact CE1-CG 4.45Å; F35-Y39 AromaticContact CE1-CZ 3.83Å; S36-Y39 WeakPolarHBondContact O-CB 3.44Å; S36-Y39 PolarHBondContact O-N 2.95Å; S36-Y39 VanDerWaalsContact O-N 3.09Å; P37-Y39 VanDerWaalsContact C-N 3.32Å; Y39-K42 WeakPolarHBondContact CD2-O 3.5Å; Y39-P44 HydrophobicContact CE2-CG 4.49Å; Y39-W72 HydrophobicContact CD2-CZ2 4.17Å; Y39-W72 AromaticContact CE2-CH2 3.73Å; Y39-W72 HydrophobicContact CE2-CH2 3.73Å; Y39-W72 AromaticContact CE2-CZ2 3.57Å; Y39-W72 HydrophobicContact CE2-CZ2 3.57Å
40P96.7Very high97.8Very high45 Ų4557 Ų5729%0.29228%0.282SS..THydrogen-bonded Turncis-96.512.214.138.5-37.1000115.4W72 P74P40-W72 PolarHBondContact O-NE1 3.1Å; P40-P74 HydrophobicContact CB-CB 4.13Å; P40-P74 HydrophobicContact CG-CB 4.13Å; P40-P74 WeakPolarHBondContact O-CA 3.28Å
41F96.7Very high97.8Very high167 Ų16761 Ų6173%0.73230%0.295SS*.THydrogen-bonded Turntrans-77.3-21.1178.6-55.5-75.9000113.3D38 P74D38-F41 WeakPolarHBondContact O-CA 3.39Å; D38-F41 WeakPolarHBondContact O-CB 3.42Å; D38-F41 PolarHBondContact O-N 3.08Å; F41-P74 HydrophobicContact CD1-CG 4.22Å
42K96.5Very high97.8Very high114 Ų11461.6 Ų61.650%0.49630%0.298SS..SBendtrans-113.3145.1164.9-71.3-175.2-176.2155.40111.1D38 Y39D38-K42 HydrophobicContact CB-CB 4.17Å; D38-K42 HydrophobicContact CB-CD 3.92Å; D38-K42 HydrophobicContact CB-CG 3.94Å; D38-K42 PolarHBondContact O-N 3.12Å; D38-K42 WeakPolarHBondContact OD2-CD 3.09Å; D38-K42 WeakPolarHBondContact OD2-CE 3.27Å; D38-K42 IonicContact OD2-NZ 2.73Å; D38-K42 PolarHBondContact OD2-NZ 2.93Å; Y39-K42 WeakPolarHBondContact CD2-O 3.5Å
43P97.5Very high97.8Very high38 Ų3861.4 Ų61.425%0.24730%0.295CS..PPolyproline II helixtrans-63.1153.4176.624.6-31.8000111.5W72P43-W72 HydrophobicContact CB-CB 3.92Å; P43-W72 HydrophobicContact CB-CD2 3.58Å; P43-W72 HydrophobicContact CB-CE3 3.85Å; P43-W72 HydrophobicContact CB-CG 3.59Å; P43-W72 HydrophobicContact CG-CB 4.07Å; P43-W72 HydrophobicContact CG-CG 4.05Å
44P97.8Very high97.8Very high2 Ų261.4 Ų61.41%0.01330%0.295CS..PPolyproline II helixtrans-67.5143.9168.432.5-34.7000109.4I33 T34 F35 Y39 V46 I78I33-P44 HydrophobicContact CG2-CB 4.08Å; T34-P44 CarbonylContact O-C 3.38Å; T34-P44 WeakPolarHBondContact O-CA 3.48Å; F35-P44 HydrophobicContact CD1-CB 4.01Å; F35-P44 HydrophobicContact CE1-CB 4.13Å; Y39-P44 HydrophobicContact CE2-CG 4.49Å; P44-V46 HydrophobicContact CB-CG2 4.41Å; P44-V46 HydrophobicContact CG-CG2 4.21Å; P44-V46 PolarHBondContact O-N 2.82Å; P44-I78 HydrophobicContact CB-CD1 4.01Å; P44-I78 HydrophobicContact CG-CD1 3.62Å
45K97.9Very high97.8Very high142 Ų14258.8 Ų58.862%0.61728%0.279SS*.EExtended strand (participates in β ladder)trans-77.8118.3168.3-177.1177.1179.1179.80108.6I33 T34I33-K45 CarbonylContact C-O 3.56Å; I33-K45 WeakPolarHBondContact CA-O 3.49Å; T34-K45 PolarHBondContact N-O 2.97Å; T34-K45 PolarHBondContact O-N 3.17Å
46V98.4Very high97.8Very high8 Ų857.9 Ų57.95%0.04828%0.275CS..EExtended strand (participates in β ladder)trans-118.8127.9178.1-171.60000109.9L31 D32 I33 P44 I63 L68 V81 I85L31-V46 HydrophobicContact CB-CG1 4.45Å; L31-V46 HydrophobicContact CD2-CG1 3.85Å; D32-V46 WeakPolarHBondContact O-CA 3.45Å; I33-V46 HydrophobicContact CG1-CG1 4.12Å; I33-V46 HydrophobicContact CG1-CG2 4.19Å; I33-V46 HydrophobicContact CG2-CG2 4.41Å; P44-V46 HydrophobicContact CB-CG2 4.41Å; P44-V46 HydrophobicContact CG-CG2 4.21Å; P44-V46 PolarHBondContact O-N 2.82Å; V46-I63 HydrophobicContact CB-CD1 4.3Å; V46-I63 HydrophobicContact CG1-CD1 3.89Å; V46-L68 HydrophobicContact CB-CD1 4.11Å; V46-L68 HydrophobicContact CB-CD2 4.47Å; V46-L68 HydrophobicContact CG2-CD1 4.48Å; V46-L68 HydrophobicContact CG2-CD2 3.95Å; V46-V81 HydrophobicContact CG2-CG1 4.15Å; V46-I85 HydrophobicContact CG1-CD1 3.81Å
47T98.4Very high97.9Very high29 Ų2956.4 Ų56.418%0.17826%0.264CS..EExtended strand (participates in β ladder)trans-138.4140.8179.452.40000112.1L31 D32 R49 G61L31-T47 CarbonylContact C-O 3.53Å; L31-T47 VanDerWaalsContact CA-O 3.23Å; L31-T47 WeakPolarHBondContact CA-O 3.38Å; D32-T47 PolarHBondContact N-O 3.09Å; D32-T47 PolarHBondContact O-N 3.33Å; T47-R49 PolarHBondContact O-N 3.44Å; T47-G61 CarbonylContact C-O 3.52Å; T47-G61 WeakPolarHBondContact CA-O 3.41Å
48F98.6Very high97.9Very high10 Ų1052.6 Ų52.64%0.04424%0.238CC..EExtended strand (participates in β ladder)trans-69.5126.9169.7-85.7-105.3000110.7F29 L31 I52 I57 G61 I63 I85 L89F29-F48 HydrophobicContact CB-CD1 4.21Å; F29-F48 HydrophobicContact CB-CE1 3.8Å; F29-F48 HydrophobicContact CD1-CD1 4.29Å; F29-F48 HydrophobicContact CD1-CE1 4.07Å; F29-F48 HydrophobicContact CG-CE1 4.09Å; L31-F48 HydrophobicContact CD1-CE1 4.33Å; L31-F48 HydrophobicContact CD1-CZ 4.42Å; L31-F48 HydrophobicContact CD2-CD2 3.87Å; L31-F48 HydrophobicContact CD2-CE1 4.49Å; L31-F48 HydrophobicContact CD2-CE2 3.61Å; L31-F48 HydrophobicContact CD2-CG 4.41Å; L31-F48 HydrophobicContact CD2-CZ 3.95Å; L31-F48 HydrophobicContact CG-CD1 4.34Å; L31-F48 HydrophobicContact CG-CD2 4.19Å; L31-F48 HydrophobicContact CG-CE1 4.38Å; L31-F48 HydrophobicContact CG-CE2 4.23Å; L31-F48 HydrophobicContact CG-CG 4.25Å; L31-F48 HydrophobicContact CG-CZ 4.33Å; F48-I52 HydrophobicContact CD1-CG2 4.09Å; F48-I52 HydrophobicContact CE1-CD1 4.02Å; F48-I52 HydrophobicContact CG-CG2 4.36Å; F48-I57 HydrophobicContact CB-CG2 4.14Å; F48-I57 HydrophobicContact CD2-CD1 3.8Å; F48-I57 HydrophobicContact CD2-CG1 4.37Å; F48-I57 HydrophobicContact CD2-CG2 3.99Å; F48-I57 HydrophobicContact CE1-CD1 4.3Å; F48-I57 HydrophobicContact CE2-CD1 3.45Å; F48-I57 VanDerWaalsContact CE2-CD1 3.45Å; F48-I57 HydrophobicContact CE2-CG1 4.33Å; F48-I57 HydrophobicContact CG-CD1 4.36Å; F48-I57 HydrophobicContact CG-CG2 4.15Å; F48-I57 HydrophobicContact CZ-CD1 3.74Å; F48-G61 PolarHBondContact N-O 3.06Å; F48-G61 WeakPolarHBondContact O-CA 3.35Å; F48-I63 HydrophobicContact CD2-CD1 3.66Å; F48-I63 HydrophobicContact CD2-CG1 3.73Å; F48-I63 HydrophobicContact CE2-CD1 3.64Å; F48-I63 HydrophobicContact CE2-CG1 3.99Å; F48-I85 HydrophobicContact CE2-CG2 3.89Å; F48-I85 HydrophobicContact CZ-CG2 3.9Å; F48-L89 HydrophobicContact CZ-CD1 4.38Å; F48-L89 HydrophobicContact CZ-CD2 4.25Å
49R97.9Very high97.9Very high146 Ų14654.5 Ų54.555%0.55126%0.257SS*.  trans-92-35.8169.7-173.1171.4175.2177.80.9111.1R13 F30 T47R13-R49 VanDerWaalsContact NH2-NH1 3.16Å; F30-R49 HydrophobicContact CB-CB 4.29Å; F30-R49 WeakPolarHBondContact O-CA 3.42Å; F30-R49 WeakPolarHBondContact O-CB 3.34Å; F30-R49 PolarHBondContact O-N 3.49Å; T47-R49 PolarHBondContact O-N 3.44Å
50T98.3Very high97.9Very high14 Ų1457.2 Ų57.29%0.08627%0.272CS..SBendtrans-74.2130170.9-59.50000109.7F29 F30 I52 Y124 A125F29-T50 HydrophobicContact CD1-CG2 3.79Å; F29-T50 HydrophobicContact CE1-CG2 4.32Å; F30-T50 PolarHBondContact N-OG1 2.91Å; F30-T50 PolarHBondContact O-N 2.65Å; T50-I52 PolarHBondContact O-N 3.04Å; T50-Y124 VanDerWaalsContact CG2-O 3.24Å; T50-Y124 WeakPolarHBondContact CG2-O 3.36Å; T50-A125 HydrophobicContact CG2-CB 3.82Å
51R98.4Very high98Very high159 Ų15955.3 Ų55.360%0.626%0.261SS*.  trans-63.1136.5174.9-67.3-177.6-179.1-179.90.5110W120 Y124R51-W120 HydrophobicContact CB-CE3 4.44Å; R51-W120 HydrophobicContact CB-CZ3 4.23Å; R51-Y124 HydrophobicContact CB-CD1 4.47Å; R51-Y124 HydrophobicContact CB-CD2 4.13Å; R51-Y124 HydrophobicContact CB-CG 3.99Å
52I98.7Very high98.1Very high13 Ų1350.3 Ų50.37%0.06724%0.244CC..  trans-140146.3-178.8-168.6170.8000110Y24 F29 F48 T50 H54 I57 L89Y24-I52 HydrophobicContact CD1-CD1 3.81Å; Y24-I52 HydrophobicContact CD1-CG1 3.95Å; Y24-I52 HydrophobicContact CE1-CD1 3.71Å; Y24-I52 HydrophobicContact CE1-CG1 3.62Å; Y24-I52 HydrophobicContact CG-CD1 4.4Å; F29-I52 HydrophobicContact CD1-CB 4.38Å; F29-I52 HydrophobicContact CD1-CD1 4.02Å; F29-I52 HydrophobicContact CD1-CG1 4.41Å; F29-I52 HydrophobicContact CE1-CB 4.07Å; F29-I52 HydrophobicContact CE1-CD1 3.67Å; F29-I52 HydrophobicContact CE1-CG1 3.8Å; F29-I52 HydrophobicContact CZ-CD1 4.16Å; F29-I52 HydrophobicContact CZ-CG1 4.47Å; F48-I52 HydrophobicContact CD1-CG2 4.09Å; F48-I52 HydrophobicContact CE1-CD1 4.02Å; F48-I52 HydrophobicContact CG-CG2 4.36Å; T50-I52 PolarHBondContact O-N 3.04Å; I52-H54 HydrophobicContact CD1-CB 4.47Å; I52-H54 HydrophobicContact CG1-CB 4.28Å; I52-H54 HydrophobicContact CG2-CB 4.37Å; I52-I57 HydrophobicContact CD1-CD1 4.19Å; I52-I57 HydrophobicContact CG2-CB 3.91Å; I52-I57 HydrophobicContact CG2-CD1 3.8Å; I52-I57 HydrophobicContact CG2-CG1 4.47Å; I52-I57 HydrophobicContact CG2-CG2 3.67Å; I52-L89 HydrophobicContact CD1-CD2 3.49Å; I52-L89 VanDerWaalsContact CD1-CD2 3.49Å
53Y98.6Very high98.1Very high27 Ų2745.2 Ų45.211%0.10622%0.222CC..  trans-97.493.7174.9-167.8-94.4000108.8Y24 I102 Q105 H113 M116 A117 W120Y24-Y53 PolarHBondContact OH-O 3.01Å; Y53-I102 HydrophobicContact CD1-CD1 4.28Å; Y53-I102 HydrophobicContact CD1-CG2 4.06Å; Y53-I102 HydrophobicContact CD2-CD1 3.81Å; Y53-I102 HydrophobicContact CD2-CG1 4.4Å; Y53-I102 HydrophobicContact CE1-CB 4.43Å; Y53-I102 HydrophobicContact CE1-CD1 4.24Å; Y53-I102 HydrophobicContact CE1-CG1 4.06Å; Y53-I102 HydrophobicContact CE1-CG2 3.72Å; Y53-I102 HydrophobicContact CE2-CD1 3.74Å; Y53-I102 HydrophobicContact CE2-CG1 3.84Å; Y53-I102 HydrophobicContact CG-CD1 4.08Å; Y53-Q105 PolarHBondContact OH-OE1 3.26Å; Y53-H113 AromaticContact CE1-CD2 3.87Å; Y53-M116 HydrophobicContact CD1-CB 4.14Å; Y53-M116 HydrophobicContact CE1-CB 3.84Å; Y53-M116 HydrophobicContact CE2-CB 4.44Å; Y53-M116 HydrophobicContact CE2-CE 4.33Å; Y53-A117 HydrophobicContact CD1-CB 4.2Å; Y53-W120 HydrophobicContact CD2-CD2 4.07Å; Y53-W120 AromaticContact CD2-CE2 3.87Å; Y53-W120 HydrophobicContact CD2-CG 4.4Å; Y53-W120 HydrophobicContact CD2-CZ2 4.16Å; Y53-W120 HydrophobicContact CG-CD2 4.42Å; Y53-W120 HydrophobicContact CG-CG 4.45Å
54H98.7Very high98.1Very high1 Ų143.7 Ų43.71%0.00521%0.212CC..BIsolated β-bridgetrans-149.3136.8-173.4-169-71000110.4Y24 I52 N56 I57 L88Y24-H54 AromaticContact CE2-CD2 3.86Å; Y24-H54 AromaticContact CZ-CD2 3.64Å; Y24-H54 PolarHBondContact OH-CD2 2.85Å; I52-H54 HydrophobicContact CD1-CB 4.47Å; I52-H54 HydrophobicContact CG1-CB 4.28Å; I52-H54 HydrophobicContact CG2-CB 4.37Å; H54-N56 PolarHBondContact CE1-OD1 3.03Å; H54-N56 PolarHBondContact ND1-N 3.21Å; H54-N56 PolarHBondContact O-N 3.42Å; H54-I57 HydrophobicContact CB-CB 4.1Å; H54-I57 HydrophobicContact CB-CD1 3.96Å; H54-I57 HydrophobicContact CB-CG1 4.15Å; H54-I57 PolarHBondContact O-N 3.5Å; H54-L88 PolarHBondContact NE2-O 2.89Å
55C98.3Very high98Very high0 Ų044.5 Ų44.50%022%0.216CC..THydrogen-bonded Turntrans-68.1-32.5-17561.80000113.6P97 L98 V99 I102 A103C55-P97 HydrophobicContact CB-CB 4.24Å; C55-L98 PolarHBondContact O-N 2.82Å; C55-V99 PolarHBondContact O-N 2.82Å; C55-I102 HydrophobicContact CB-CB 4.15Å; C55-I102 HydrophobicContact CB-CG2 3.94Å; C55-A103 HydrophobicContact CB-CB 3.87Å
56N98.6Very high97.8Very high1 Ų141.6 Ų41.61%0.00521%0.207CC..THydrogen-bonded Turntrans-87.65.6175-48.3103.1000114.7H54 C64 L88 N93 D96 L98H54-N56 PolarHBondContact CE1-OD1 3.03Å; H54-N56 PolarHBondContact ND1-N 3.21Å; H54-N56 PolarHBondContact O-N 3.42Å; N56-C64 HydrophobicContact CB-CB 4.27Å; N56-C64 PolarHBondContact O-N 3.38Å; N56-L88 HydrophobicContact CB-CD1 4.37Å; N56-L88 HydrophobicContact CB-CD2 4.02Å; N56-L88 HydrophobicContact CB-CG 4.48Å; N56-N93 PolarHBondContact ND2-O 3.46Å; N56-N93 PolarHBondContact OD1-N 3.06Å; N56-D96 PolarHBondContact ND2-O 2.8Å; N56-L98 WeakPolarHBondContact O-CD1 3.4Å
57I98.6Very high97.7Very high3 Ų342.2 Ų42.22%0.01521%0.21CC..BIsolated β-bridgetrans-129.6117.8178.7-52.2165.9000109.3F48 I52 H54 V62 I63 L89F48-I57 HydrophobicContact CB-CG2 4.14Å; F48-I57 HydrophobicContact CD2-CD1 3.8Å; F48-I57 HydrophobicContact CD2-CG1 4.37Å; F48-I57 HydrophobicContact CD2-CG2 3.99Å; F48-I57 HydrophobicContact CE1-CD1 4.3Å; F48-I57 HydrophobicContact CE2-CD1 3.45Å; F48-I57 VanDerWaalsContact CE2-CD1 3.45Å; F48-I57 HydrophobicContact CE2-CG1 4.33Å; F48-I57 HydrophobicContact CG-CD1 4.36Å; F48-I57 HydrophobicContact CG-CG2 4.15Å; F48-I57 HydrophobicContact CZ-CD1 3.74Å; I52-I57 HydrophobicContact CD1-CD1 4.19Å; I52-I57 HydrophobicContact CG2-CB 3.91Å; I52-I57 HydrophobicContact CG2-CD1 3.8Å; I52-I57 HydrophobicContact CG2-CG1 4.47Å; I52-I57 HydrophobicContact CG2-CG2 3.67Å; H54-I57 HydrophobicContact CB-CB 4.1Å; H54-I57 HydrophobicContact CB-CD1 3.96Å; H54-I57 HydrophobicContact CB-CG1 4.15Å; H54-I57 PolarHBondContact O-N 3.5Å; I57-V62 VanDerWaalsContact CA-O 3.3Å; I57-V62 WeakPolarHBondContact CA-O 3.37Å; I57-I63 HydrophobicContact CG1-CG1 4.47Å; I57-I63 HydrophobicContact CG1-CG2 4.44Å; I57-L89 HydrophobicContact CD1-CD2 4.09Å
58N97.5Very high97.6Very high37 Ų3742 Ų4220%0.19821%0.207CC..  trans-85.5179-177.674.39000113.2Q60 G61 V62 L98 V99N58-Q60 PolarHBondContact ND2-OE1 2.59Å; N58-Q60 VanDerWaalsContact ND2-OE1 3.1Å; N58-Q60 PolarHBondContact O-N 2.89Å; N58-Q60 PolarHBondContact OD1-N 2.91Å; N58-Q60 VanDerWaalsContact OD1-N 3.11Å; N58-Q60 PolarHBondContact OD1-OE1 2.83Å; N58-G61 WeakPolarHBondContact O-CA 3.46Å; N58-G61 PolarHBondContact O-N 3.23Å; N58-G61 PolarHBondContact OD1-N 2.8Å; N58-V62 PolarHBondContact N-O 3.48Å; N58-V62 VanDerWaalsContact N-O 3.11Å; N58-V62 WeakPolarHBondContact OD1-CB 3.38Å; N58-V62 PolarHBondContact OD1-N 2.98Å; N58-L98 HydrophobicContact CB-CB 4.04Å; N58-L98 HydrophobicContact CB-CD1 4.29Å; N58-V99 HydrophobicContact CB-CG2 4.18Å
59S96.8Very high97.2Very high115 Ų11546.1 Ų46.180%0.80423%0.226SC*.THydrogen-bonded Turntrans-66.9-19.7-177.458.20000114.3G61S59-G61 VanDerWaalsContact C-N 3.27Å
60Q97.6Very high96.9Very high131 Ų13146.5 Ų46.561%0.61224%0.239SC*.THydrogen-bonded Turntrans-85.6-0.1171.2-58.782.14.800112.5N58 V62N58-Q60 PolarHBondContact ND2-OE1 2.59Å; N58-Q60 VanDerWaalsContact ND2-OE1 3.1Å; N58-Q60 PolarHBondContact O-N 2.89Å; N58-Q60 PolarHBondContact OD1-N 2.91Å; N58-Q60 VanDerWaalsContact OD1-N 3.11Å; N58-Q60 PolarHBondContact OD1-OE1 2.83Å; Q60-V62 VanDerWaalsContact C-N 3.29Å; Q60-V62 HydrophobicContact CB-CG2 4.34Å; Q60-V62 PolarHBondContact O-N 2.94Å
61G98Very high96.8Very high5 Ų550.6 Ų50.65%0.05226%0.26CS..  trans77.79.2-178.900000114.6T47 F48 N58 S59T47-G61 CarbonylContact C-O 3.52Å; T47-G61 WeakPolarHBondContact CA-O 3.41Å; F48-G61 PolarHBondContact N-O 3.06Å; F48-G61 WeakPolarHBondContact O-CA 3.35Å; N58-G61 WeakPolarHBondContact O-CA 3.46Å; N58-G61 PolarHBondContact O-N 3.23Å; N58-G61 PolarHBondContact OD1-N 2.8Å; S59-G61 VanDerWaalsContact C-N 3.27Å
62V98Very high96.8Very high62 Ų6244.5 Ų44.538%0.37624%0.237SC..BIsolated β-bridgetrans-65.8136.3174.4179.80000108.7I57 N58 Q60 L98I57-V62 VanDerWaalsContact CA-O 3.3Å; I57-V62 WeakPolarHBondContact CA-O 3.37Å; N58-V62 PolarHBondContact N-O 3.48Å; N58-V62 VanDerWaalsContact N-O 3.11Å; N58-V62 WeakPolarHBondContact OD1-CB 3.38Å; N58-V62 PolarHBondContact OD1-N 2.98Å; Q60-V62 VanDerWaalsContact C-N 3.29Å; Q60-V62 HydrophobicContact CB-CG2 4.34Å; Q60-V62 PolarHBondContact O-N 2.94Å; V62-L98 HydrophobicContact CB-CD1 4.34Å; V62-L98 HydrophobicContact CG1-CD1 4.18Å; V62-L98 WeakPolarHBondContact O-CD1 3.26Å
63I98.1Very high96.7Very high7 Ų746.3 Ų46.34%0.03625%0.251CS..BIsolated β-bridgetrans-105.3127.5-177.6-49.8171.4000108.5L31 V46 F48 I57 L65 L68 I85 L88L31-I63 HydrophobicContact CD2-CD1 4.23Å; V46-I63 HydrophobicContact CB-CD1 4.3Å; V46-I63 HydrophobicContact CG1-CD1 3.89Å; F48-I63 HydrophobicContact CD2-CD1 3.66Å; F48-I63 HydrophobicContact CD2-CG1 3.73Å; F48-I63 HydrophobicContact CE2-CD1 3.64Å; F48-I63 HydrophobicContact CE2-CG1 3.99Å; I57-I63 HydrophobicContact CG1-CG1 4.47Å; I57-I63 HydrophobicContact CG1-CG2 4.44Å; I63-L65 HydrophobicContact CG2-CB 3.92Å; I63-L65 PolarHBondContact O-N 3.4Å; I63-L68 HydrophobicContact CB-CD1 4.21Å; I63-L68 HydrophobicContact CD1-CD1 4.43Å; I63-I85 HydrophobicContact CD1-CD1 3.8Å; I63-I85 HydrophobicContact CD1-CG1 4.22Å; I63-L88 HydrophobicContact CG2-CD2 3.9Å
64C96.8Very high96.6Very high6 Ų648.2 Ų48.24%0.04127%0.267CS..  trans-86.397.7164.7-154.20000108.9N56 K69 D96 L98N56-C64 HydrophobicContact CB-CB 4.27Å; N56-C64 PolarHBondContact O-N 3.38Å; C64-K69 PolarHBondContact SG-NZ 3.21Å; C64-D96 PolarHBondContact SG-OD2 2.72Å; C64-L98 HydrophobicContact CB-CD1 3.93Å; C64-L98 HydrophobicContact CB-CD2 3.98Å; C64-L98 HydrophobicContact CB-CG 3.68Å
65L95.9Very high96.6Very high19 Ų1951.5 Ų51.510%0.09929%0.294CS..  trans-140.3125.1175.1-176.964.5000106.7I63 I67 L68 I85 L88I63-L65 HydrophobicContact CG2-CB 3.92Å; I63-L65 PolarHBondContact O-N 3.4Å; L65-I67 VanDerWaalsContact C-N 3.32Å; L65-I67 HydrophobicContact CD1-CG1 4.44Å; L65-I67 HydrophobicContact CD2-CD1 4.01Å; L65-I67 HydrophobicContact CD2-CG1 3.7Å; L65-I67 HydrophobicContact CG-CD1 4.47Å; L65-I67 HydrophobicContact CG-CG1 3.68Å; L65-I67 PolarHBondContact O-N 2.83Å; L65-L68 HydrophobicContact CB-CD1 4.13Å; L65-L68 HydrophobicContact CB-CG 4.28Å; L65-L68 HydrophobicContact CD2-CD1 4.28Å; L65-L68 HydrophobicContact CD2-CG 4.27Å; L65-L68 WeakPolarHBondContact O-CB 3.33Å; L65-L68 PolarHBondContact O-N 2.88Å; L65-I85 HydrophobicContact CD2-CG1 3.88Å; L65-L88 HydrophobicContact CD1-CD2 4.47Å
66D94Very high96.5Very high81 Ų8153 Ų5343%0.43330%0.302SS..G310 helixtrans-59.2-38.8-172.265.9-32.7000113.1L68 K69 D70 N71D66-L68 PolarHBondContact O-N 3.18Å; D66-K69 CarbonylContact O-C 3.5Å; D66-K69 WeakPolarHBondContact O-CA 3.16Å; D66-K69 PolarHBondContact O-N 2.9Å; D66-D70 PolarHBondContact O-N 3.3Å; D66-N71 HydrophobicContact CB-CB 4.21Å; D66-N71 PolarHBondContact O-N 3.03Å; D66-N71 VanDerWaalsContact O-N 3.08Å; D66-N71 PolarHBondContact OD2-ND2 3.22Å
67I96.1Very high96.4Very high21 Ų2155.9 Ų55.911%0.10832%0.319CS..G310 helixtrans-67.8-13.2176.661.9160000113.5L65 K69 N71 W72 L76 V81 S84L65-I67 VanDerWaalsContact C-N 3.32Å; L65-I67 HydrophobicContact CD1-CG1 4.44Å; L65-I67 HydrophobicContact CD2-CD1 4.01Å; L65-I67 HydrophobicContact CD2-CG1 3.7Å; L65-I67 HydrophobicContact CG-CD1 4.47Å; L65-I67 HydrophobicContact CG-CG1 3.68Å; L65-I67 PolarHBondContact O-N 2.83Å; I67-K69 VanDerWaalsContact C-N 3.32Å; I67-N71 HydrophobicContact CG2-CB 4.42Å; I67-W72 WeakPolarHBondContact O-CA 3.41Å; I67-W72 WeakPolarHBondContact O-CB 3.42Å; I67-L76 HydrophobicContact CB-CD1 3.78Å; I67-L76 HydrophobicContact CD1-CD1 4.42Å; I67-L76 HydrophobicContact CG2-CD1 3.92Å; I67-V81 HydrophobicContact CD1-CB 4.49Å; I67-V81 HydrophobicContact CD1-CG2 4.13Å; I67-S84 WeakPolarHBondContact CD1-OG 3.23Å
68L95.4Very high96.3Very high23 Ų2356.6 Ų56.612%0.1232%0.323CS..G310 helixtrans-90.71.8170.9-63.8178.4000112.5V46 I63 L65 D66 V81V46-L68 HydrophobicContact CB-CD1 4.11Å; V46-L68 HydrophobicContact CB-CD2 4.47Å; V46-L68 HydrophobicContact CG2-CD1 4.48Å; V46-L68 HydrophobicContact CG2-CD2 3.95Å; I63-L68 HydrophobicContact CB-CD1 4.21Å; I63-L68 HydrophobicContact CD1-CD1 4.43Å; L65-L68 HydrophobicContact CB-CD1 4.13Å; L65-L68 HydrophobicContact CB-CG 4.28Å; L65-L68 HydrophobicContact CD2-CD1 4.28Å; L65-L68 HydrophobicContact CD2-CG 4.27Å; L65-L68 WeakPolarHBondContact O-CB 3.33Å; L65-L68 PolarHBondContact O-N 2.88Å; D66-L68 PolarHBondContact O-N 3.18Å; L68-V81 HydrophobicContact CD2-CG1 3.77Å; L68-V81 HydrophobicContact CD2-CG2 4.49Å
69K91.9Very high96.3Very high98 Ų9858.7 Ų58.743%0.42634%0.341SS..THydrogen-bonded Turntrans-132-112-177.8-60.7179.6-177.3174.30109.8C64 D66 I67C64-K69 PolarHBondContact SG-NZ 3.21Å; D66-K69 CarbonylContact O-C 3.5Å; D66-K69 WeakPolarHBondContact O-CA 3.16Å; D66-K69 PolarHBondContact O-N 2.9Å; I67-K69 VanDerWaalsContact C-N 3.32Å
70D91.7Very high96.3Very high154 Ų15457.9 Ų57.982%0.82432%0.323SS*.THydrogen-bonded Turntrans-78.7-23.2-167.4-51.2-49.9000113D66D66-D70 PolarHBondContact O-N 3.3Å
71N95.9Very high96.3Very high99 Ų9951.7 Ų51.753%0.52929%0.294SS..THydrogen-bonded Turntrans-97.416.3179.1-71.8-20.1000113D66 I67D66-N71 HydrophobicContact CB-CB 4.21Å; D66-N71 PolarHBondContact O-N 3.03Å; D66-N71 VanDerWaalsContact O-N 3.08Å; D66-N71 PolarHBondContact OD2-ND2 3.22Å; I67-N71 HydrophobicContact CG2-CB 4.42Å
72W97.6Very high96.3Very high31 Ų3152.6 Ų52.612%0.11730%0.297CS..  trans-65.8136.7172.4176-105.8000110.9Y39 P40 P43 I67 L76 V81Y39-W72 HydrophobicContact CD2-CZ2 4.17Å; Y39-W72 AromaticContact CE2-CH2 3.73Å; Y39-W72 HydrophobicContact CE2-CH2 3.73Å; Y39-W72 AromaticContact CE2-CZ2 3.57Å; Y39-W72 HydrophobicContact CE2-CZ2 3.57Å; P40-W72 PolarHBondContact O-NE1 3.1Å; P43-W72 HydrophobicContact CB-CB 3.92Å; P43-W72 HydrophobicContact CB-CD2 3.58Å; P43-W72 HydrophobicContact CB-CE3 3.85Å; P43-W72 HydrophobicContact CB-CG 3.59Å; P43-W72 HydrophobicContact CG-CB 4.07Å; P43-W72 HydrophobicContact CG-CG 4.05Å; I67-W72 WeakPolarHBondContact O-CA 3.41Å; I67-W72 WeakPolarHBondContact O-CB 3.42Å; W72-L76 HydrophobicContact CE3-CB 4Å; W72-L76 HydrophobicContact CE3-CD1 3.82Å; W72-L76 HydrophobicContact CH2-CB 3.89Å; W72-L76 HydrophobicContact CZ3-CB 3.52Å; W72-L76 HydrophobicContact CZ3-CD1 4.12Å; W72-L76 HydrophobicContact CZ3-CG 4.47Å; W72-V81 HydrophobicContact CZ3-CG2 3.84Å
73S97.3Very high96.2Very high51 Ų5155.4 Ų55.436%0.35731%0.309SS..  trans-129.6139.5171.5174.20000109.2A75 L76S73-A75 PolarHBondContact O-N 3.11Å; S73-A75 PolarHBondContact OG-N 3.25Å; S73-L76 WeakPolarHBondContact O-CB 3.23Å; S73-L76 PolarHBondContact O-N 3.13Å
74P96.9Very high96.1Very high68 Ų6857 Ų5744%0.44232%0.321SS..THydrogen-bonded Turntrans-56.9-15173.4-2533.9000114.7P40 F41 L76P40-P74 HydrophobicContact CB-CB 4.13Å; P40-P74 HydrophobicContact CG-CB 4.13Å; P40-P74 WeakPolarHBondContact O-CA 3.28Å; F41-P74 HydrophobicContact CD1-CG 4.22Å; P74-L76 VanDerWaalsContact C-N 3.32Å
75A97.1Very high96.2Very high69 Ų6956.8 Ų56.857%0.5732%0.32SS*.THydrogen-bonded Turntrans-81.6-7.4173.900000114S73 K80S73-A75 PolarHBondContact O-N 3.11Å; S73-A75 PolarHBondContact OG-N 3.25Å; A75-K80 PolarHBondContact O-NZ 3.28Å
76L97.4Very high96.2Very high32 Ų3257.9 Ų57.917%0.16833%0.328CS..  trans-78.7146171.6-66.7177.3000110.4I67 W72 S73 P74 K80I67-L76 HydrophobicContact CB-CD1 3.78Å; I67-L76 HydrophobicContact CD1-CD1 4.42Å; I67-L76 HydrophobicContact CG2-CD1 3.92Å; W72-L76 HydrophobicContact CE3-CB 4Å; W72-L76 HydrophobicContact CE3-CD1 3.82Å; W72-L76 HydrophobicContact CH2-CB 3.89Å; W72-L76 HydrophobicContact CZ3-CB 3.52Å; W72-L76 HydrophobicContact CZ3-CD1 4.12Å; W72-L76 HydrophobicContact CZ3-CG 4.47Å; S73-L76 WeakPolarHBondContact O-CB 3.23Å; S73-L76 PolarHBondContact O-N 3.13Å; P74-L76 VanDerWaalsContact C-N 3.32Å; L76-K80 HydrophobicContact CD2-CB 4.31Å; L76-K80 HydrophobicContact CD2-CD 3.81Å
77T96.4Very high96.4Very high62 Ų6257.3 Ų57.338%0.3833%0.331SS..  trans-117.9161.6178.266.70000109.6S79 K80 V81T77-S79 PolarHBondContact O-N 3.45Å; T77-K80 WeakPolarHBondContact O-CB 3.44Å; T77-K80 PolarHBondContact O-N 3.1Å; T77-K80 PolarHBondContact OG1-N 2.87Å; T77-V81 PolarHBondContact O-N 2.67Å
78I96.8Very high96.4Very high17 Ų1757.1 Ų57.19%0.08733%0.33CS..Hα-helixtrans-55.7-37.1172.8-64.6-53.6000112.2A2 I33 F35 P44 K80 V81 L82A2-I78 HydrophobicContact CB-CG2 4.48Å; I33-I78 HydrophobicContact CD1-CG2 4.05Å; I33-I78 HydrophobicContact CG2-CD1 4.15Å; F35-I78 HydrophobicContact CE1-CD1 3.53Å; F35-I78 HydrophobicContact CE1-CG1 3.7Å; F35-I78 HydrophobicContact CZ-CD1 3.67Å; F35-I78 HydrophobicContact CZ-CG1 3.57Å; P44-I78 HydrophobicContact CB-CD1 4.01Å; P44-I78 HydrophobicContact CG-CD1 3.62Å; I78-K80 VanDerWaalsContact C-N 3.33Å; I78-K80 PolarHBondContact O-N 3.25Å; I78-V81 PolarHBondContact O-N 3.35Å; I78-L82 HydrophobicContact CG2-CD1 3.83Å; I78-L82 HydrophobicContact CG2-CG 4.14Å; I78-L82 WeakPolarHBondContact O-CB 3.29Å; I78-L82 VanDerWaalsContact O-CG 3.29Å; I78-L82 WeakPolarHBondContact O-CG 3.01Å; I78-L82 PolarHBondContact O-N 2.84Å
79S96.4Very high96.5Very high82 Ų8256.3 Ų56.357%0.57333%0.326SS*.Hα-helixtrans-59.7-43.6174.9-52.80000111.8T77 L82 L83T77-S79 PolarHBondContact O-N 3.45Å; S79-L82 PolarHBondContact O-N 3.1Å; S79-L83 WeakPolarHBondContact O-CB 3.25Å; S79-L83 VanDerWaalsContact O-CG 3.26Å; S79-L83 WeakPolarHBondContact O-CG 3.42Å; S79-L83 PolarHBondContact O-N 2.98Å
80K96.9Very high96.7Very high98 Ų9854.9 Ų54.943%0.42633%0.326SS..Hα-helixtrans-65.4-42.5175.7-69.2177.5-178.51740111.8A75 L76 T77 I78 L82 L83 S84A75-K80 PolarHBondContact O-NZ 3.28Å; L76-K80 HydrophobicContact CD2-CB 4.31Å; L76-K80 HydrophobicContact CD2-CD 3.81Å; T77-K80 WeakPolarHBondContact O-CB 3.44Å; T77-K80 PolarHBondContact O-N 3.1Å; T77-K80 PolarHBondContact OG1-N 2.87Å; I78-K80 VanDerWaalsContact C-N 3.33Å; I78-K80 PolarHBondContact O-N 3.25Å; K80-L82 PolarHBondContact O-N 3.35Å; K80-L83 PolarHBondContact O-N 3.04Å; K80-S84 PolarHBondContact O-N 2.87Å; K80-S84 PolarHBondContact O-OG 3.43Å
81V97.4Very high96.9Very high1 Ų152.9 Ų52.91%0.00632%0.315CS..Hα-helixtrans-58.4-47.3175.8172.30000111.2V46 I67 L68 W72 T77 I78 L83 S84 I85V46-V81 HydrophobicContact CG2-CG1 4.15Å; I67-V81 HydrophobicContact CD1-CB 4.49Å; I67-V81 HydrophobicContact CD1-CG2 4.13Å; L68-V81 HydrophobicContact CD2-CG1 3.77Å; L68-V81 HydrophobicContact CD2-CG2 4.49Å; W72-V81 HydrophobicContact CZ3-CG2 3.84Å; T77-V81 PolarHBondContact O-N 2.67Å; I78-V81 PolarHBondContact O-N 3.35Å; V81-L83 PolarHBondContact O-N 3.11Å; V81-S84 PolarHBondContact O-N 3.34Å; V81-I85 HydrophobicContact CG1-CD1 4Å; V81-I85 WeakPolarHBondContact O-CG1 3.45Å; V81-I85 PolarHBondContact O-N 2.91Å
82L97.5Very high96.9Very high24 Ų2449.1 Ų49.113%0.12630%0.296CS..Hα-helixtrans-65.7-37.7178.9-68.4173.4000112.2A2 S14 I16 I33 I78 S79 K80 I85 C86A2-L82 HydrophobicContact CB-CD1 3.79Å; S14-L82 VanDerWaalsContact OG-CD2 3.28Å; S14-L82 WeakPolarHBondContact OG-CD2 3.47Å; I16-L82 HydrophobicContact CD1-CD2 4.02Å; I16-L82 HydrophobicContact CG1-CD2 4.41Å; I33-L82 HydrophobicContact CD1-CD2 4.35Å; I78-L82 HydrophobicContact CG2-CD1 3.83Å; I78-L82 HydrophobicContact CG2-CG 4.14Å; I78-L82 WeakPolarHBondContact O-CB 3.29Å; I78-L82 VanDerWaalsContact O-CG 3.29Å; I78-L82 WeakPolarHBondContact O-CG 3.01Å; I78-L82 PolarHBondContact O-N 2.84Å; S79-L82 PolarHBondContact O-N 3.1Å; K80-L82 PolarHBondContact O-N 3.35Å; L82-I85 HydrophobicContact CD2-CD1 4.48Å; L82-I85 PolarHBondContact O-N 2.84Å; L82-C86 PolarHBondContact O-N 3.31Å; L82-C86 PolarHBondContact O-SG 3.11Å; L82-C86 VanDerWaalsContact O-SG 3.34Å
83L96.5Very high96.8Very high120 Ų12051.2 Ų51.263%0.62831%0.309SS*.Hα-helixtrans-61.9-44.1173.3-75.2166.5000111.6S79 K80 V81 I85 C86 S87S79-L83 WeakPolarHBondContact O-CB 3.25Å; S79-L83 VanDerWaalsContact O-CG 3.26Å; S79-L83 WeakPolarHBondContact O-CG 3.42Å; S79-L83 PolarHBondContact O-N 2.98Å; K80-L83 PolarHBondContact O-N 3.04Å; V81-L83 PolarHBondContact O-N 3.11Å; L83-I85 VanDerWaalsContact C-N 3.34Å; L83-I85 PolarHBondContact O-N 3.24Å; L83-C86 PolarHBondContact O-N 3.39Å; L83-S87 PolarHBondContact O-N 3.26Å
84S97.1Very high96.8Very high41 Ų4150.4 Ų50.429%0.28730%0.303SS..Hα-helixtrans-63.2-38.2175.2-63.60000112.4I67 K80 V81 S87 L88I67-S84 WeakPolarHBondContact CD1-OG 3.23Å; K80-S84 PolarHBondContact O-N 2.87Å; K80-S84 PolarHBondContact O-OG 3.43Å; V81-S84 PolarHBondContact O-N 3.34Å; S84-S87 WeakPolarHBondContact O-CB 3.22Å; S84-S87 PolarHBondContact O-N 3.4Å; S84-L88 WeakPolarHBondContact O-CB 3.38Å; S84-L88 PolarHBondContact O-N 2.9Å
85I97.6Very high96.7Very high1 Ų151.6 Ų51.61%0.00532%0.319CS..Hα-helixtrans-64.6-43.9173.7-66.6165.5000110.7I16 L31 V46 F48 I63 L65 V81 L82 L83 S87 L88 L89I16-I85 HydrophobicContact CD1-CB 4.17Å; I16-I85 HydrophobicContact CD1-CG2 3.62Å; L31-I85 HydrophobicContact CD2-CD1 4.11Å; L31-I85 HydrophobicContact CD2-CG2 4.34Å; V46-I85 HydrophobicContact CG1-CD1 3.81Å; F48-I85 HydrophobicContact CE2-CG2 3.89Å; F48-I85 HydrophobicContact CZ-CG2 3.9Å; I63-I85 HydrophobicContact CD1-CD1 3.8Å; I63-I85 HydrophobicContact CD1-CG1 4.22Å; L65-I85 HydrophobicContact CD2-CG1 3.88Å; V81-I85 HydrophobicContact CG1-CD1 4Å; V81-I85 WeakPolarHBondContact O-CG1 3.45Å; V81-I85 PolarHBondContact O-N 2.91Å; L82-I85 HydrophobicContact CD2-CD1 4.48Å; L82-I85 PolarHBondContact O-N 2.84Å; L83-I85 VanDerWaalsContact C-N 3.34Å; L83-I85 PolarHBondContact O-N 3.24Å; I85-S87 VanDerWaalsContact C-N 3.3Å; I85-S87 PolarHBondContact O-N 3.03Å; I85-L88 WeakPolarHBondContact O-CB 3.44Å; I85-L88 PolarHBondContact O-N 3.19Å; I85-L89 WeakPolarHBondContact O-CG 3.13Å; I85-L89 PolarHBondContact O-N 3.42Å
86C96.9Very high96.6Very high42 Ų4252.2 Ų52.228%0.28431%0.312SS..Hα-helixtrans-60.1-41174.5-69.90000111.9L82 L83 L88 L89 T90L82-C86 PolarHBondContact O-N 3.31Å; L82-C86 PolarHBondContact O-SG 3.11Å; L82-C86 VanDerWaalsContact O-SG 3.34Å; L83-C86 PolarHBondContact O-N 3.39Å; C86-L88 VanDerWaalsContact C-N 3.34Å; C86-L89 PolarHBondContact O-N 2.89Å; C86-T90 PolarHBondContact O-N 2.87Å; C86-T90 PolarHBondContact O-OG1 2.96Å
87S96.8Very high96.5Very high70 Ų7052.9 Ų52.949%0.4932%0.319SS..Hα-helixtrans-62.1-42174.8-166.70000111.6L83 S84 I85 L89 T90 D91L83-S87 PolarHBondContact O-N 3.26Å; S84-S87 WeakPolarHBondContact O-CB 3.22Å; S84-S87 PolarHBondContact O-N 3.4Å; I85-S87 VanDerWaalsContact C-N 3.3Å; I85-S87 PolarHBondContact O-N 3.03Å; S87-L89 VanDerWaalsContact C-N 3.29Å; S87-L89 PolarHBondContact O-N 3.49Å; S87-T90 PolarHBondContact O-N 2.92Å; S87-T90 VanDerWaalsContact O-N 3.11Å; S87-D91 PolarHBondContact O-N 3.31Å
88L97.2Very high96.6Very high17 Ų1753 Ų539%0.08932%0.316CS..Hα-helixtrans-62.8-35.7178-172.266.4000112.1H54 N56 I63 L65 S84 I85 C86 T90 D91 C92H54-L88 PolarHBondContact NE2-O 2.89Å; N56-L88 HydrophobicContact CB-CD1 4.37Å; N56-L88 HydrophobicContact CB-CD2 4.02Å; N56-L88 HydrophobicContact CB-CG 4.48Å; I63-L88 HydrophobicContact CG2-CD2 3.9Å; L65-L88 HydrophobicContact CD1-CD2 4.47Å; S84-L88 WeakPolarHBondContact O-CB 3.38Å; S84-L88 PolarHBondContact O-N 2.9Å; I85-L88 WeakPolarHBondContact O-CB 3.44Å; I85-L88 PolarHBondContact O-N 3.19Å; C86-L88 VanDerWaalsContact C-N 3.34Å; L88-T90 VanDerWaalsContact C-N 3.3Å; L88-D91 CarbonylContact O-C 3.02Å; L88-D91 VanDerWaalsContact O-C 3.22Å; L88-D91 PolarHBondContact O-N 2.88Å; L88-C92 WeakPolarHBondContact O-CA 3.3Å; L88-C92 PolarHBondContact O-N 3.32Å
89L97.8Very high96.6Very high5 Ų553.8 Ų53.83%0.02632%0.322CS..Hα-helixtrans-67.6-29.5174.7-68.1-177.6000112.8I16 P19 Y24 F48 I52 I57 I85 C86 S87I16-L89 HydrophobicContact CG2-CD1 3.98Å; P19-L89 HydrophobicContact CG-CB 3.99Å; Y24-L89 HydrophobicContact CD2-CB 3.91Å; Y24-L89 HydrophobicContact CD2-CD2 4.13Å; Y24-L89 VanDerWaalsContact CD2-O 3.27Å; Y24-L89 WeakPolarHBondContact CD2-O 3.44Å; Y24-L89 HydrophobicContact CE2-CB 4.2Å; Y24-L89 HydrophobicContact CE2-CD2 4.05Å; Y24-L89 WeakPolarHBondContact CE2-O 3.35Å; F48-L89 HydrophobicContact CZ-CD1 4.38Å; F48-L89 HydrophobicContact CZ-CD2 4.25Å; I52-L89 HydrophobicContact CD1-CD2 3.49Å; I52-L89 VanDerWaalsContact CD1-CD2 3.49Å; I57-L89 HydrophobicContact CD1-CD2 4.09Å; I85-L89 WeakPolarHBondContact O-CG 3.13Å; I85-L89 PolarHBondContact O-N 3.42Å; C86-L89 PolarHBondContact O-N 2.89Å; S87-L89 VanDerWaalsContact C-N 3.29Å; S87-L89 PolarHBondContact O-N 3.49Å
90T96.4Very high96.7Very high69 Ų6951.8 Ų51.842%0.42332%0.315SS..Hα-helixtrans-77.9-46.4173.6-54.70000110.6P19 C86 S87 L88P19-T90 WeakPolarHBondContact CB-OG1 3.38Å; C86-T90 PolarHBondContact O-N 2.87Å; C86-T90 PolarHBondContact O-OG1 2.96Å; S87-T90 PolarHBondContact O-N 2.92Å; S87-T90 VanDerWaalsContact O-N 3.11Å; L88-T90 VanDerWaalsContact C-N 3.3Å
91D95.5Very high96.7Very high112 Ų11251.2 Ų51.260%0.59932%0.323SS*.SBendtrans-127.490.2-173.8-62-67.1000110.3S87 L88S87-D91 PolarHBondContact O-N 3.31Å; L88-D91 CarbonylContact O-C 3.02Å; L88-D91 VanDerWaalsContact O-C 3.22Å; L88-D91 PolarHBondContact O-N 2.88Å
92C96.1Very high96.8Very high20 Ų2051.8 Ų51.814%0.13533%0.326CS..  trans-69.2156.5178.773.60000111.6L88 P94 Y106L88-C92 WeakPolarHBondContact O-CA 3.3Å; L88-C92 PolarHBondContact O-N 3.32Å; C92-P94 WeakPolarHBondContact O-CD 3.18Å; C92-Y106 WeakPolarHBondContact SG-CE2 3.4Å
93N95.7Very high96.8Very high74 Ų7450.9 Ų50.940%0.39632%0.322SS..  trans-104.990176.2-177.23.8000111.3N56 A95 D96N56-N93 PolarHBondContact ND2-O 3.46Å; N56-N93 PolarHBondContact OD1-N 3.06Å; N93-A95 PolarHBondContact O-N 3.24Å; N93-A95 WeakPolarHBondContact OD1-CB 3.41Å; N93-A95 PolarHBondContact OD1-N 3.21Å; N93-A95 VanDerWaalsContact OD1-N 3.16Å; N93-D96 PolarHBondContact O-N 2.85Å
94P95.9Very high96.9Very high35 Ų3549.2 Ų49.223%0.22732%0.317CS..THydrogen-bonded Turntrans-69.7-11.5-179.529.9-36.5000114C92 A103 Y106 M107C92-P94 WeakPolarHBondContact O-CD 3.18Å; P94-A103 HydrophobicContact CB-CB 4.34Å; P94-Y106 HydrophobicContact CB-CD1 4.04Å; P94-Y106 HydrophobicContact CG-CD1 4Å; P94-Y106 HydrophobicContact CG-CE1 4.06Å; P94-M107 HydrophobicContact CB-CG 3.97Å; P94-M107 HydrophobicContact CB-SD 3.86Å; P94-M107 HydrophobicContact CG-CG 4.34Å; P94-M107 HydrophobicContact CG-SD 3.56Å; P94-M107 VanDerWaalsContact CG-SD 3.56Å
95A95.4Very high96.9Very high93 Ų9349.2 Ų49.277%0.76931%0.312SS*.THydrogen-bonded Turntrans-80-20.6177.900000113.3N93 P97N93-A95 PolarHBondContact O-N 3.24Å; N93-A95 WeakPolarHBondContact OD1-CB 3.41Å; N93-A95 PolarHBondContact OD1-N 3.21Å; N93-A95 VanDerWaalsContact OD1-N 3.16Å; A95-P97 VanDerWaalsContact C-CD 3.48Å
96D94Very high97Very high82 Ų8251 Ų5144%0.43932%0.319SS..SBendtrans-128.367.2174.8-176.526.9000111.9N56 C64 N93N56-D96 PolarHBondContact ND2-O 2.8Å; C64-D96 PolarHBondContact SG-OD2 2.72Å; N93-D96 PolarHBondContact O-N 2.85Å
97P96.5Very high97Very high46 Ų4655.4 Ų55.430%0.29934%0.337SS..  trans-87.5146.5-173.936.2-34.9000112.7C55 A95 A103C55-P97 HydrophobicContact CB-CB 4.24Å; A95-P97 VanDerWaalsContact C-CD 3.48Å; P97-A103 HydrophobicContact CB-CB 3.53Å; P97-A103 HydrophobicContact CG-CB 3.81Å
98L97.4Very high97.1Very high63 Ų6357.2 Ų57.233%0.3335%0.346SS..SBendtrans-85.9-24.3161.9-62.1178.1000112.1C55 N56 N58 V62 C64C55-L98 PolarHBondContact O-N 2.82Å; N56-L98 WeakPolarHBondContact O-CD1 3.4Å; N58-L98 HydrophobicContact CB-CB 4.04Å; N58-L98 HydrophobicContact CB-CD1 4.29Å; V62-L98 HydrophobicContact CB-CD1 4.34Å; V62-L98 HydrophobicContact CG1-CD1 4.18Å; V62-L98 WeakPolarHBondContact O-CD1 3.26Å; C64-L98 HydrophobicContact CB-CD1 3.93Å; C64-L98 HydrophobicContact CB-CD2 3.98Å; C64-L98 HydrophobicContact CB-CG 3.68Å
99V97.8Very high97.1Very high35 Ų3560.2 Ų60.221%0.21236%0.362CS..SBendtrans-122.589-179.9-164.80000109.1C55 N58 S101 I102 A103C55-V99 PolarHBondContact O-N 2.82Å; N58-V99 HydrophobicContact CB-CG2 4.18Å; V99-S101 VanDerWaalsContact C-N 3.28Å; V99-S101 PolarHBondContact O-N 3.04Å; V99-I102 HydrophobicContact CB-CB 4.26Å; V99-I102 HydrophobicContact CB-CD1 3.98Å; V99-I102 HydrophobicContact CB-CG1 4.08Å; V99-I102 HydrophobicContact CG1-CB 4.24Å; V99-I102 HydrophobicContact CG1-CD1 3.71Å; V99-I102 HydrophobicContact CG1-CG1 3.63Å; V99-I102 HydrophobicContact CG2-CD1 4.4Å; V99-I102 PolarHBondContact O-N 3.19Å; V99-I102 VanDerWaalsContact O-N 3.1Å; V99-A103 PolarHBondContact O-N 2.83Å; V99-A103 VanDerWaalsContact O-N 3.13Å
100G97.6Very high97.1Very high40 Ų4065.3 Ų65.341%0.41238%0.381SS..Hα-helixtrans-57.7-35.6-174.600000114I102 A103 T104G100-I102 PolarHBondContact O-N 3.1Å; G100-A103 PolarHBondContact O-N 3.45Å; G100-T104 PolarHBondContact O-N 3.46Å; G100-T104 PolarHBondContact O-OG1 2.93Å; G100-T104 VanDerWaalsContact O-OG1 3.1Å
101S97.9Very high97.2Very high86 Ų8665.6 Ų65.660%0.60139%0.39SS*.Hα-helixtrans-63.2-39.8176.653.80000113V99 Q105V99-S101 VanDerWaalsContact C-N 3.28Å; V99-S101 PolarHBondContact O-N 3.04Å; S101-Q105 WeakPolarHBondContact O-CB 3.48Å; S101-Q105 PolarHBondContact O-N 3.11Å
102I98.5Very high97.4Very high12 Ų1263.1 Ų63.16%0.06238%0.375CS..Hα-helixtrans-68.6-41.1176.3-59.3-178.3000109.9Y53 C55 V99 G100 Q105 Y106Y53-I102 HydrophobicContact CD1-CD1 4.28Å; Y53-I102 HydrophobicContact CD1-CG2 4.06Å; Y53-I102 HydrophobicContact CD2-CD1 3.81Å; Y53-I102 HydrophobicContact CD2-CG1 4.4Å; Y53-I102 HydrophobicContact CE1-CB 4.43Å; Y53-I102 HydrophobicContact CE1-CD1 4.24Å; Y53-I102 HydrophobicContact CE1-CG1 4.06Å; Y53-I102 HydrophobicContact CE1-CG2 3.72Å; Y53-I102 HydrophobicContact CE2-CD1 3.74Å; Y53-I102 HydrophobicContact CE2-CG1 3.84Å; Y53-I102 HydrophobicContact CG-CD1 4.08Å; C55-I102 HydrophobicContact CB-CB 4.15Å; C55-I102 HydrophobicContact CB-CG2 3.94Å; V99-I102 HydrophobicContact CB-CB 4.26Å; V99-I102 HydrophobicContact CB-CD1 3.98Å; V99-I102 HydrophobicContact CB-CG1 4.08Å; V99-I102 HydrophobicContact CG1-CB 4.24Å; V99-I102 HydrophobicContact CG1-CD1 3.71Å; V99-I102 HydrophobicContact CG1-CG1 3.63Å; V99-I102 HydrophobicContact CG2-CD1 4.4Å; V99-I102 PolarHBondContact O-N 3.19Å; V99-I102 VanDerWaalsContact O-N 3.1Å; G100-I102 PolarHBondContact O-N 3.1Å; I102-Q105 PolarHBondContact O-N 2.97Å; I102-Y106 WeakPolarHBondContact O-CB 3.48Å; I102-Y106 PolarHBondContact O-N 3.47Å
103A98.4Very high97.5Very high6 Ų662.4 Ų62.45%0.0537%0.369CS..Hα-helixtrans-62-47.4176.200000112.2C55 P94 P97 V99 G100 Q105 Y106 M107C55-A103 HydrophobicContact CB-CB 3.87Å; P94-A103 HydrophobicContact CB-CB 4.34Å; P97-A103 HydrophobicContact CB-CB 3.53Å; P97-A103 HydrophobicContact CG-CB 3.81Å; V99-A103 PolarHBondContact O-N 2.83Å; V99-A103 VanDerWaalsContact O-N 3.13Å; G100-A103 PolarHBondContact O-N 3.45Å; A103-Q105 VanDerWaalsContact C-N 3.32Å; A103-Q105 PolarHBondContact O-N 3.23Å; A103-Y106 WeakPolarHBondContact O-CB 3.45Å; A103-Y106 PolarHBondContact O-N 2.96Å; A103-M107 WeakPolarHBondContact O-CG 3.43Å; A103-M107 PolarHBondContact O-N 3.28Å
104T98.3Very high97.6Very high85 Ų8559.9 Ų59.952%0.52136%0.356SS..Hα-helixtrans-60.5-43.2176-61.60000111G100 M107 T108G100-T104 PolarHBondContact O-N 3.46Å; G100-T104 PolarHBondContact O-OG1 2.93Å; G100-T104 VanDerWaalsContact O-OG1 3.1Å; T104-M107 PolarHBondContact O-N 2.94Å; T104-T108 HydrophobicContact CG2-CG2 4.23Å; T104-T108 WeakPolarHBondContact O-CB 3.49Å; T104-T108 WeakPolarHBondContact O-CG2 3.29Å; T104-T108 PolarHBondContact O-N 3.49Å; T104-T108 PolarHBondContact O-OG1 2.99Å
105Q98.3Very high97.7Very high41 Ų4163.5 Ų63.519%0.19237%0.365CS..Hα-helixtrans-65.3-40177-168.8-17653.600111.7Y53 S101 I102 A103 M107 T108 N109 H113Y53-Q105 PolarHBondContact OH-OE1 3.26Å; S101-Q105 WeakPolarHBondContact O-CB 3.48Å; S101-Q105 PolarHBondContact O-N 3.11Å; I102-Q105 PolarHBondContact O-N 2.97Å; A103-Q105 VanDerWaalsContact C-N 3.32Å; A103-Q105 PolarHBondContact O-N 3.23Å; Q105-M107 VanDerWaalsContact C-N 3.28Å; Q105-M107 PolarHBondContact O-N 2.79Å; Q105-T108 PolarHBondContact O-N 2.88Å; Q105-N109 CarbonylContact O-C 3.22Å; Q105-N109 WeakPolarHBondContact O-CA 3.36Å; Q105-N109 PolarHBondContact O-N 3.46Å; Q105-N109 VanDerWaalsContact O-O 3.1Å; Q105-H113 HydrophobicContact CG-CB 4.11Å
106Y98.3Very high97.9Very high39 Ų3961 Ų6115%0.15334%0.338CS..Hα-helixtrans-57.3-42.7174.7-179.6-95.5000111.8C92 P94 I102 A103 R110 H113C92-Y106 WeakPolarHBondContact SG-CE2 3.4Å; P94-Y106 HydrophobicContact CB-CD1 4.04Å; P94-Y106 HydrophobicContact CG-CD1 4Å; P94-Y106 HydrophobicContact CG-CE1 4.06Å; I102-Y106 WeakPolarHBondContact O-CB 3.48Å; I102-Y106 PolarHBondContact O-N 3.47Å; A103-Y106 WeakPolarHBondContact O-CB 3.45Å; A103-Y106 PolarHBondContact O-N 2.96Å; Y106-R110 VanDerWaalsContact CE2-NH1 3.33Å; Y106-R110 PolarHBondContact OH-NH1 3.22Å; Y106-H113 AromaticContact CD2-CE1 3.6Å; Y106-H113 AromaticContact CD2-CG 3.96Å; Y106-H113 AromaticContact CD2-ND1 3.66Å; Y106-H113 AromaticContact CD2-NE2 3.84Å
107M97.6Very high98.1Very high133 Ų13357.1 Ų57.166%0.65532%0.317SS*.Hα-helixtrans-78.3-35.6-178.3-64.3-60.2-71.800113.7P94 A103 T104 Q105P94-M107 HydrophobicContact CB-CG 3.97Å; P94-M107 HydrophobicContact CB-SD 3.86Å; P94-M107 HydrophobicContact CG-CG 4.34Å; P94-M107 HydrophobicContact CG-SD 3.56Å; P94-M107 VanDerWaalsContact CG-SD 3.56Å; A103-M107 WeakPolarHBondContact O-CG 3.43Å; A103-M107 PolarHBondContact O-N 3.28Å; T104-M107 PolarHBondContact O-N 2.94Å; Q105-M107 VanDerWaalsContact C-N 3.28Å; Q105-M107 PolarHBondContact O-N 2.79Å
108T98.1Very high98.2Very high109 Ų10961.1 Ų61.167%0.66933%0.326SS*.Hα-helixtrans-101.8-23.9-17260.30000114T104 Q105T104-T108 HydrophobicContact CG2-CG2 4.23Å; T104-T108 WeakPolarHBondContact O-CB 3.49Å; T104-T108 WeakPolarHBondContact O-CG2 3.29Å; T104-T108 PolarHBondContact O-N 3.49Å; T104-T108 PolarHBondContact O-OG1 2.99Å; Q105-T108 PolarHBondContact O-N 2.88Å
109N97.9Very high98.3Very high79 Ų7962.6 Ų62.642%0.42233%0.331SS..  trans-150.769.2-179.6-169.2-12.4000111.1Q105 A111 E112 H113Q105-N109 CarbonylContact O-C 3.22Å; Q105-N109 WeakPolarHBondContact O-CA 3.36Å; Q105-N109 PolarHBondContact O-N 3.46Å; Q105-N109 VanDerWaalsContact O-O 3.1Å; N109-A111 PolarHBondContact O-N 3.13Å; N109-E112 HydrophobicContact CB-CB 4.4Å; N109-E112 PolarHBondContact O-N 3.1Å; N109-E112 WeakPolarHBondContact OD1-CB 3.34Å; N109-E112 PolarHBondContact OD1-N 3.07Å; N109-H113 PolarHBondContact O-N 2.81Å
110R98Very high98.3Very high113 Ų11364.4 Ų64.443%0.42633%0.334SS..Hα-helixtrans-55-36.3-179.1-178.459.5-176.8-89.92.3113.3Y106 H113 D114Y106-R110 VanDerWaalsContact CE2-NH1 3.33Å; Y106-R110 PolarHBondContact OH-NH1 3.22Å; R110-H113 PolarHBondContact O-N 3.27Å; R110-D114 WeakPolarHBondContact CD-OD1 3.47Å; R110-D114 IonicContact CZ-OD1 3.99Å; R110-D114 IonicContact CZ-OD2 3.78Å; R110-D114 VanDerWaalsContact NE-CG 3.27Å; R110-D114 IonicContact NE-OD1 3.79Å; R110-D114 PolarHBondContact NE-OD1 3.42Å; R110-D114 IonicContact NE-OD2 2.72Å; R110-D114 PolarHBondContact NE-OD2 3.35Å; R110-D114 IonicContact NH2-OD1 2.82Å; R110-D114 IonicContact NH2-OD2 3.04Å; R110-D114 WeakPolarHBondContact O-CB 3.45Å; R110-D114 VanDerWaalsContact O-CG 3.25Å; R110-D114 PolarHBondContact O-N 2.91Å
111A98.4Very high98.4Very high75 Ų7562.8 Ų62.862%0.6232%0.317SS*.Hα-helixtrans-62.7-46.1179.800000112.1N109 D114 R115N109-A111 PolarHBondContact O-N 3.13Å; A111-D114 PolarHBondContact O-N 3.01Å; A111-R115 WeakPolarHBondContact O-CB 3.38Å; A111-R115 PolarHBondContact O-N 2.83Å
112E98.5Very high98.4Very high60 Ų6066.5 Ų66.528%0.2832%0.322SS..Hα-helixtrans-70.8-39.2177.4178.759.6-169.200112N109 D114 R115 M116N109-E112 HydrophobicContact CB-CB 4.4Å; N109-E112 PolarHBondContact O-N 3.1Å; N109-E112 WeakPolarHBondContact OD1-CB 3.34Å; N109-E112 PolarHBondContact OD1-N 3.07Å; E112-D114 VanDerWaalsContact C-N 3.33Å; E112-D114 PolarHBondContact O-N 2.84Å; E112-R115 PolarHBondContact O-N 2.78Å; E112-R115 IonicContact OE1-CZ 3.46Å; E112-R115 IonicContact OE1-NE 3.46Å; E112-R115 PolarHBondContact OE1-NE 3.16Å; E112-R115 IonicContact OE1-NH2 2.67Å; E112-R115 PolarHBondContact OE1-NH2 3.14Å; E112-R115 IonicContact OE2-CZ 3.58Å; E112-R115 IonicContact OE2-NE 2.76Å; E112-R115 PolarHBondContact OE2-NE 3.21Å; E112-R115 IonicContact OE2-NH2 3.54Å; E112-M116 WeakPolarHBondContact O-CB 3.49Å; E112-M116 WeakPolarHBondContact O-CG 3.42Å; E112-M116 PolarHBondContact O-N 3.3Å
113H98.6Very high98.4Very high4 Ų474.3 Ų74.32%0.01935%0.351CS..Hα-helixtrans-53.2-52.5171.7169.5-81.4000110.9Y53 Q105 Y106 N109 R110 R115 M116 A117Y53-H113 AromaticContact CE1-CD2 3.87Å; Q105-H113 HydrophobicContact CG-CB 4.11Å; Y106-H113 AromaticContact CD2-CE1 3.6Å; Y106-H113 AromaticContact CD2-CG 3.96Å; Y106-H113 AromaticContact CD2-ND1 3.66Å; Y106-H113 AromaticContact CD2-NE2 3.84Å; N109-H113 PolarHBondContact O-N 2.81Å; R110-H113 PolarHBondContact O-N 3.27Å; H113-R115 VanDerWaalsContact C-N 3.32Å; H113-R115 PolarHBondContact O-N 3.36Å; H113-M116 PolarHBondContact O-N 2.99Å; H113-A117 WeakPolarHBondContact O-CB 3.49Å; H113-A117 PolarHBondContact O-N 3.43Å
114D98.6Very high98.3Very high22 Ų2277.3 Ų77.312%0.11836%0.361CS..Hα-helixtrans-69.4-32.5-175.8-69.60.9000112V23 R110 A111 E112 R118V23-D114 HydrophobicContact CG1-CB 3.62Å; R110-D114 WeakPolarHBondContact CD-OD1 3.47Å; R110-D114 IonicContact CZ-OD1 3.99Å; R110-D114 IonicContact CZ-OD2 3.78Å; R110-D114 VanDerWaalsContact NE-CG 3.27Å; R110-D114 IonicContact NE-OD1 3.79Å; R110-D114 PolarHBondContact NE-OD1 3.42Å; R110-D114 IonicContact NE-OD2 2.72Å; R110-D114 PolarHBondContact NE-OD2 3.35Å; R110-D114 IonicContact NH2-OD1 2.82Å; R110-D114 IonicContact NH2-OD2 3.04Å; R110-D114 WeakPolarHBondContact O-CB 3.45Å; R110-D114 VanDerWaalsContact O-CG 3.25Å; R110-D114 PolarHBondContact O-N 2.91Å; A111-D114 PolarHBondContact O-N 3.01Å; E112-D114 VanDerWaalsContact C-N 3.33Å; E112-D114 PolarHBondContact O-N 2.84Å; D114-R118 VanDerWaalsContact CB-NH2 3.26Å; D114-R118 WeakPolarHBondContact O-CB 3.41Å; D114-R118 WeakPolarHBondContact O-CG 3.43Å; D114-R118 PolarHBondContact O-N 3.2Å; D114-R118 PolarHBondContact O-NE 3Å
115R98.6Very high98.3Very high111 Ų11173.6 Ų73.642%0.41934%0.339SS..Hα-helixtrans-60.8-47.4170.8-167.8-165.368.267.80.4110.8A111 E112 H113 Q119A111-R115 WeakPolarHBondContact O-CB 3.38Å; A111-R115 PolarHBondContact O-N 2.83Å; E112-R115 PolarHBondContact O-N 2.78Å; E112-R115 IonicContact OE1-CZ 3.46Å; E112-R115 IonicContact OE1-NE 3.46Å; E112-R115 PolarHBondContact OE1-NE 3.16Å; E112-R115 IonicContact OE1-NH2 2.67Å; E112-R115 PolarHBondContact OE1-NH2 3.14Å; E112-R115 IonicContact OE2-CZ 3.58Å; E112-R115 IonicContact OE2-NE 2.76Å; E112-R115 PolarHBondContact OE2-NE 3.21Å; E112-R115 IonicContact OE2-NH2 3.54Å; H113-R115 VanDerWaalsContact C-N 3.32Å; H113-R115 PolarHBondContact O-N 3.36Å; R115-Q119 WeakPolarHBondContact O-CB 3.32Å; R115-Q119 PolarHBondContact O-N 3.35Å
116M98.6Very high98Very high40 Ų4078.2 Ų78.220%0.19737%0.37CS..Hα-helixtrans-65.3-43.9178.8-75.2-65.3-69.700112.1Y53 E112 H113 Q119 W120Y53-M116 HydrophobicContact CD1-CB 4.14Å; Y53-M116 HydrophobicContact CE1-CB 3.84Å; Y53-M116 HydrophobicContact CE2-CB 4.44Å; Y53-M116 HydrophobicContact CE2-CE 4.33Å; E112-M116 WeakPolarHBondContact O-CB 3.49Å; E112-M116 WeakPolarHBondContact O-CG 3.42Å; E112-M116 PolarHBondContact O-N 3.3Å; H113-M116 PolarHBondContact O-N 2.99Å; M116-Q119 WeakPolarHBondContact O-CB 3.4Å; M116-Q119 PolarHBondContact O-N 2.8Å; M116-W120 VanDerWaalsContact O-CD1 3.32Å; M116-W120 PolarHBondContact O-N 2.92Å
117A98.6Very high98Very high0 Ų080.2 Ų80.20%038%0.381CS..Hα-helixtrans-60.4-49.1176.900000111.8V23 Y24 Y53 H113 Q119 W120 T121V23-A117 HydrophobicContact CB-CB 3.73Å; V23-A117 HydrophobicContact CG1-CB 4.41Å; V23-A117 HydrophobicContact CG2-CB 3.5Å; Y24-A117 HydrophobicContact CE1-CB 4.24Å; Y53-A117 HydrophobicContact CD1-CB 4.2Å; H113-A117 WeakPolarHBondContact O-CB 3.49Å; H113-A117 PolarHBondContact O-N 3.43Å; A117-Q119 VanDerWaalsContact C-N 3.32Å; A117-Q119 PolarHBondContact O-N 2.82Å; A117-W120 PolarHBondContact O-N 2.95Å; A117-W120 VanDerWaalsContact O-N 3.17Å; A117-T121 PolarHBondContact O-N 3.08Å; A117-T121 PolarHBondContact O-OG1 3.18Å
118R98.6Very high98.1Very high131 Ų13177.4 Ų77.449%0.49437%0.366SS..Hα-helixtrans-60.6-39.3174.4-75.5-175.9-80.5-98.21.3112.8V23 D114 W120 T121 K122V23-R118 HydrophobicContact CB-CG 4.09Å; V23-R118 WeakPolarHBondContact O-CG 3.46Å; D114-R118 VanDerWaalsContact CB-NH2 3.26Å; D114-R118 WeakPolarHBondContact O-CB 3.41Å; D114-R118 WeakPolarHBondContact O-CG 3.43Å; D114-R118 PolarHBondContact O-N 3.2Å; D114-R118 PolarHBondContact O-NE 3Å; R118-W120 VanDerWaalsContact C-N 3.35Å; R118-T121 PolarHBondContact O-N 3.3Å; R118-K122 PolarHBondContact O-N 2.86Å
119Q98.6Very high98.1Very high93 Ų9375.6 Ų75.644%0.43535%0.35SS..Hα-helixtrans-62.7-42.2175.8-177.6177.41300111.7R115 M116 A117 R123R115-Q119 WeakPolarHBondContact O-CB 3.32Å; R115-Q119 PolarHBondContact O-N 3.35Å; M116-Q119 WeakPolarHBondContact O-CB 3.4Å; M116-Q119 PolarHBondContact O-N 2.8Å; A117-Q119 VanDerWaalsContact C-N 3.32Å; A117-Q119 PolarHBondContact O-N 2.82Å; Q119-R123 VanDerWaalsContact O-CB 3.31Å; Q119-R123 WeakPolarHBondContact O-CB 3.32Å; Q119-R123 PolarHBondContact O-N 3.09Å
120W98.6Very high98.1Very high73 Ų7375.4 Ų75.428%0.27735%0.345SS..Hα-helixtrans-68.6-41.5176.8-87.254.6000112.3R51 Y53 M116 A117 R118 K122 R123 Y124R51-W120 HydrophobicContact CB-CE3 4.44Å; R51-W120 HydrophobicContact CB-CZ3 4.23Å; Y53-W120 HydrophobicContact CD2-CD2 4.07Å; Y53-W120 AromaticContact CD2-CE2 3.87Å; Y53-W120 HydrophobicContact CD2-CG 4.4Å; Y53-W120 HydrophobicContact CD2-CZ2 4.16Å; Y53-W120 HydrophobicContact CG-CD2 4.42Å; Y53-W120 HydrophobicContact CG-CG 4.45Å; M116-W120 VanDerWaalsContact O-CD1 3.32Å; M116-W120 PolarHBondContact O-N 2.92Å; A117-W120 PolarHBondContact O-N 2.95Å; A117-W120 VanDerWaalsContact O-N 3.17Å; R118-W120 VanDerWaalsContact C-N 3.35Å; W120-K122 VanDerWaalsContact C-N 3.34Å; W120-K122 PolarHBondContact O-N 2.96Å; W120-R123 PolarHBondContact O-N 2.78Å; W120-R123 VanDerWaalsContact O-N 3.08Å; W120-Y124 HydrophobicContact CB-CD2 4.1Å; W120-Y124 HydrophobicContact CB-CE2 4.46Å; W120-Y124 AromaticContact CD2-CD2 3.84Å; W120-Y124 HydrophobicContact CD2-CD2 3.84Å; W120-Y124 AromaticContact CD2-CE2 3.56Å; W120-Y124 HydrophobicContact CD2-CE2 3.56Å; W120-Y124 AromaticContact CE2-CE2 3.95Å; W120-Y124 AromaticContact CE3-CD2 3.76Å; W120-Y124 HydrophobicContact CE3-CD2 3.76Å; W120-Y124 AromaticContact CE3-CE2 3.73Å; W120-Y124 HydrophobicContact CE3-CE2 3.73Å; W120-Y124 HydrophobicContact CG-CD2 4.02Å; W120-Y124 AromaticContact CG-CE2 3.91Å; W120-Y124 HydrophobicContact CG-CE2 3.91Å; W120-Y124 HydrophobicContact CZ2-CE2 4.44Å; W120-Y124 HydrophobicContact CZ3-CE2 4.26Å; W120-Y124 WeakPolarHBondContact O-CD2 3.32Å; W120-Y124 PolarHBondContact O-N 3.21Å
121T98.6Very high98.1Very high7 Ų773.1 Ų73.14%0.04334%0.34CS..Hα-helixtrans-53.4-52.3173.3-58.40000110.3V23 Y24 F29 A117 R118 R123 A125 T126V23-T121 PolarHBondContact O-OG1 3.06Å; V23-T121 VanDerWaalsContact O-OG1 3.1Å; Y24-T121 WeakPolarHBondContact O-CG2 3.33Å; F29-T121 HydrophobicContact CZ-CG2 4.26Å; A117-T121 PolarHBondContact O-N 3.08Å; A117-T121 PolarHBondContact O-OG1 3.18Å; R118-T121 PolarHBondContact O-N 3.3Å; T121-R123 VanDerWaalsContact C-N 3.29Å; T121-R123 PolarHBondContact O-N 2.77Å; T121-A125 CarbonylContact O-C 3.55Å; T121-A125 WeakPolarHBondContact O-CA 3.41Å; T121-A125 WeakPolarHBondContact O-CB 3.46Å; T121-A125 PolarHBondContact O-N 2.73Å; T121-T126 PolarHBondContact O-N 3.11Å
122K98.3Very high98Very high164 Ų16472.9 Ų72.971%0.71332%0.322SS*.Hα-helixtrans-65.9-26.4177.7-173.2174.7-179.3178.50114R118 W120 T126R118-K122 PolarHBondContact O-N 2.86Å; W120-K122 VanDerWaalsContact C-N 3.34Å; W120-K122 PolarHBondContact O-N 2.96Å; K122-T126 PolarHBondContact O-OG1 3.36Å
123R98.3Very high98Very high175 Ų17573.9 Ų73.966%0.6633%0.325SS*.Hα-helixtrans-86.9-34.9-176.9-175.3172.6179.1172.51.1113Q119 W120 T121Q119-R123 VanDerWaalsContact O-CB 3.31Å; Q119-R123 WeakPolarHBondContact O-CB 3.32Å; Q119-R123 PolarHBondContact O-N 3.09Å; W120-R123 PolarHBondContact O-N 2.78Å; W120-R123 VanDerWaalsContact O-N 3.08Å; T121-R123 VanDerWaalsContact C-N 3.29Å; T121-R123 PolarHBondContact O-N 2.77Å
124Y98Very high98Very high70 Ų7079.2 Ų79.228%0.27535%0.348SS..Hα-helixtrans-120.9-16.1-167.1-59-59.7000113.9T50 R51 W120T50-Y124 VanDerWaalsContact CG2-O 3.24Å; T50-Y124 WeakPolarHBondContact CG2-O 3.36Å; R51-Y124 HydrophobicContact CB-CD1 4.47Å; R51-Y124 HydrophobicContact CB-CD2 4.13Å; R51-Y124 HydrophobicContact CB-CG 3.99Å; W120-Y124 HydrophobicContact CB-CD2 4.1Å; W120-Y124 HydrophobicContact CB-CE2 4.46Å; W120-Y124 AromaticContact CD2-CD2 3.84Å; W120-Y124 HydrophobicContact CD2-CD2 3.84Å; W120-Y124 AromaticContact CD2-CE2 3.56Å; W120-Y124 HydrophobicContact CD2-CE2 3.56Å; W120-Y124 AromaticContact CE2-CE2 3.95Å; W120-Y124 AromaticContact CE3-CD2 3.76Å; W120-Y124 HydrophobicContact CE3-CD2 3.76Å; W120-Y124 AromaticContact CE3-CE2 3.73Å; W120-Y124 HydrophobicContact CE3-CE2 3.73Å; W120-Y124 HydrophobicContact CG-CD2 4.02Å; W120-Y124 AromaticContact CG-CE2 3.91Å; W120-Y124 HydrophobicContact CG-CE2 3.91Å; W120-Y124 HydrophobicContact CZ2-CE2 4.44Å; W120-Y124 HydrophobicContact CZ3-CE2 4.26Å; W120-Y124 WeakPolarHBondContact O-CD2 3.32Å; W120-Y124 PolarHBondContact O-N 3.21Å
125A97.6Very high97.9Very high6 Ų684 Ų845%0.0537%0.367CS..  trans-1239.9-174.100000113.4G27 V28 F29 T50 T121G27-A125 CarbonylContact C-O 3.5Å; G27-A125 WeakPolarHBondContact CA-O 3.46Å; V28-A125 PolarHBondContact N-O 3.35Å; F29-A125 HydrophobicContact CD1-CB 4.04Å; F29-A125 HydrophobicContact CE1-CB 3.59Å; F29-A125 HydrophobicContact CE2-CB 4.21Å; F29-A125 HydrophobicContact CZ-CB 3.69Å; T50-A125 HydrophobicContact CG2-CB 3.82Å; T121-A125 CarbonylContact O-C 3.55Å; T121-A125 WeakPolarHBondContact O-CA 3.41Å; T121-A125 WeakPolarHBondContact O-CB 3.46Å; T121-A125 PolarHBondContact O-N 2.73Å
126T92.6Very high97.9Very high138 Ų13881.5 Ų81.585%0.84736%0.363SS*.  trans-120.70172.961.10000111.2T121 K122T121-T126 PolarHBondContact O-N 3.11Å; K122-T126 PolarHBondContact O-OG1 3.36Å

Retrieved 126 of 126 residues in 202.4 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).