A0A087XEP4_POEFO Loading...

Persulfide dioxygenase ETHE1, mitochondrial

AlphaFold DB , UniProt , Accession A0A087XEP4, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 235 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
1M49Very low80.8Confident245 Ų24594.5 Ų94.5100%1.20750%0.501SS*.  0132.90-70.7178.317400107.5
2A53.5Low82.3Confident98 Ų9888.2 Ų88.281%0.8147%0.468SS*.PPolyproline II helixtrans-62.6140.5175.400000109.4
3K58.9Low83.5Confident200 Ų20088.3 Ų88.387%0.8746%0.462SS*.PPolyproline II helixtrans-57.7134.7170.5-85-175.8174-175.90108E5K3-E5 PolarHBondContact O-N 2.8Å
4P65.1Low84.6Confident97 Ų9783.3 Ų83.363%0.6344%0.435SS*.PPolyproline II helixtrans-55.3134.9173.421.5-29.1000108.9A6P4-A6 PolarHBondContact O-N 3.04Å
5E83.3Confident85.5Confident96 Ų9683.9 Ų83.945%0.44945%0.45SS..PPolyproline II helixtrans-62.8131.2-179.1-172.3-175.6-165.600109.9K3 R27 K108 H109K3-E5 PolarHBondContact O-N 2.8Å; E5-R27 WeakPolarHBondContact OE1-CD 3.02Å; E5-R27 IonicContact OE1-NE 3.81Å; E5-K108 IonicContact OE2-NZ 3.73Å; E5-K108 PolarHBondContact OE2-NZ 3.19Å; E5-H109 PolarHBondContact O-CE1 3.26Å
6A89.8Confident86.3Confident62 Ų6286.5 Ų86.551%0.51246%0.458SS..PPolyproline II helixtrans-67.5146.5-178.600000111.8P4 R27P4-A6 PolarHBondContact O-N 3.04Å; A6-R27 PolarHBondContact O-NE 3.44Å
7P95.9Very high86.9Confident8 Ų882.1 Ų82.15%0.05244%0.436CS..PPolyproline II helixtrans-61.8162.5176.928.1-35000111.3F9 L24 A25 F106 L128P7-F9 PolarHBondContact O-N 3.44Å; P7-L24 HydrophobicContact CG-CD2 4.49Å; P7-A25 CarbonylContact C-O 3.52Å; P7-A25 WeakPolarHBondContact CA-O 3.37Å; P7-A25 WeakPolarHBondContact CB-O 3.31Å; P7-F106 HydrophobicContact CB-CE2 4.21Å; P7-L128 HydrophobicContact CG-CD2 4.17Å
8I97.4Very high87.6Confident22 Ų2278.9 Ų78.911%0.11342%0.421CS..EExtended strand (participates in β ladder)trans-61.4131.9159.2-58.8176.6000106.7L24 A25 R27 L54I8-L24 CarbonylContact O-C 3.56Å; I8-L24 VanDerWaalsContact O-CA 3.27Å; I8-L24 WeakPolarHBondContact O-CA 3.44Å; I8-A25 HydrophobicContact CB-CB 4.15Å; I8-A25 HydrophobicContact CD1-CB 4.42Å; I8-A25 PolarHBondContact N-O 3.37Å; I8-A25 PolarHBondContact O-N 2.97Å; I8-R27 HydrophobicContact CD1-CG 4.24Å; I8-R27 HydrophobicContact CG1-CG 3.66Å; I8-L54 HydrophobicContact CD1-CD2 4.3Å
9F98.4Very high88.2Confident47 Ų4774.8 Ų74.821%0.20640%0.399CS..EExtended strand (participates in β ladder)trans-133.6133.1179.9176.8-116.6000110.9P7 Q11 Y22 L23 L24 M133 F135 Y176P7-F9 PolarHBondContact O-N 3.44Å; F9-Q11 HydrophobicContact CE1-CB 4.38Å; F9-Q11 HydrophobicContact CZ-CB 4.15Å; F9-Y22 AromaticContact CE2-CD1 3.71Å; F9-Y22 HydrophobicContact CE2-CD1 3.71Å; F9-Y22 HydrophobicContact CE2-CG 4.45Å; F9-Y22 AromaticContact CZ-CD1 3.74Å; F9-Y22 HydrophobicContact CZ-CD1 3.74Å; F9-Y22 HydrophobicContact CZ-CE1 4.17Å; F9-L23 WeakPolarHBondContact CA-O 3.36Å; F9-L24 HydrophobicContact CD2-CG 4.22Å; F9-M133 HydrophobicContact CD1-CE 3.9Å; F9-M133 HydrophobicContact CD2-CE 3.65Å; F9-M133 HydrophobicContact CE1-CE 3.77Å; F9-M133 HydrophobicContact CE2-CE 3.52Å; F9-M133 HydrophobicContact CG-CE 3.83Å; F9-M133 HydrophobicContact CZ-CE 3.57Å; F9-F135 AromaticContact CE2-CE1 3.83Å; F9-F135 HydrophobicContact CE2-CE1 3.83Å; F9-F135 HydrophobicContact CE2-CZ 4.01Å; F9-F135 HydrophobicContact CZ-CE1 4.42Å; F9-Y176 AromaticContact CE1-CE1 3.76Å; F9-Y176 HydrophobicContact CE1-CE1 3.76Å; F9-Y176 HydrophobicContact CE1-CE2 4.47Å; F9-Y176 AromaticContact CE1-CZ 3.68Å; F9-Y176 AromaticContact CZ-CD1 3.96Å; F9-Y176 HydrophobicContact CZ-CD1 3.96Å; F9-Y176 AromaticContact CZ-CE1 3.56Å; F9-Y176 HydrophobicContact CZ-CE1 3.56Å; F9-Y176 HydrophobicContact CZ-CE2 4.19Å; F9-Y176 HydrophobicContact CZ-CG 4.4Å; F9-Y176 AromaticContact CZ-CZ 3.68Å
10R98.5Very high88.7Confident111 Ų11171.7 Ų71.742%0.41938%0.382SS..EExtended strand (participates in β ladder)trans-135132.6168.6-62.5-67.2-179.1-89.61109.4L12 Y22 L23R10-L12 HydrophobicContact CB-CD2 4.46Å; R10-Y22 WeakPolarHBondContact O-CA 3.36Å; R10-L23 HydrophobicContact CB-CB 4.3Å; R10-L23 PolarHBondContact N-O 3.05Å; R10-L23 PolarHBondContact O-N 2.81Å
11Q98.8Very high89.2Confident53 Ų5368.2 Ų68.225%0.24836%0.363CS..EExtended strand (participates in β ladder)trans-102.5122165.4178.9172.72400107.4F9 Y20 Y22 T185F9-Q11 HydrophobicContact CE1-CB 4.38Å; F9-Q11 HydrophobicContact CZ-CB 4.15Å; Q11-Y20 HydrophobicContact CG-CD1 3.6Å; Q11-Y20 HydrophobicContact CG-CE1 4.06Å; Q11-Y20 HydrophobicContact CG-CG 4.16Å; Q11-Y20 VanDerWaalsContact NE2-CD1 3.31Å; Q11-Y22 HydrophobicContact CB-CD1 4.06Å; Q11-Y22 HydrophobicContact CB-CE1 3.98Å; Q11-Y22 HydrophobicContact CG-CD1 4.07Å; Q11-Y22 HydrophobicContact CG-CE1 3.55Å; Q11-Y22 PolarHBondContact NE2-OH 3.46Å; Q11-T185 PolarHBondContact NE2-O 3.25Å; Q11-T185 PolarHBondContact OE1-O 2.83Å
12L98.6Very high91.6Very high19 Ų1956.6 Ų56.610%0.09931%0.306CS..EExtended strand (participates in β ladder)trans-113.5149.6179.5-54172.7000107.9R10 Y20 T21 D45R10-L12 HydrophobicContact CB-CD2 4.46Å; L12-Y20 CarbonylContact O-C 3.57Å; L12-Y20 VanDerWaalsContact O-CA 3.3Å; L12-Y20 WeakPolarHBondContact O-CA 3.42Å; L12-T21 PolarHBondContact N-O 2.9Å; L12-T21 PolarHBondContact O-N 3.33Å; L12-D45 VanDerWaalsContact CD1-OD1 3.29Å; L12-D45 WeakPolarHBondContact CD1-OD1 2.8Å
13F98.8Very high93.7Very high90 Ų9052 Ų5240%0.39527%0.268SS..EExtended strand (participates in β ladder)trans-123.6133.7-176.2-176.4-113.3000110.5S18 T19 Y20 R44F13-S18 VanDerWaalsContact CE2-C 3.47Å; F13-S18 VanDerWaalsContact CE2-CA 3.47Å; F13-T19 WeakPolarHBondContact CA-O 3.48Å; F13-Y20 HydrophobicContact CB-CD1 4.21Å; F13-Y20 HydrophobicContact CB-CE1 4.14Å; F13-Y20 AromaticContact CD2-CD1 3.73Å; F13-Y20 HydrophobicContact CD2-CD1 3.73Å; F13-Y20 AromaticContact CD2-CE1 3.49Å; F13-Y20 HydrophobicContact CD2-CE1 3.49Å; F13-Y20 VanDerWaalsContact CD2-CE1 3.49Å; F13-Y20 HydrophobicContact CE2-CE1 4.26Å; F13-Y20 HydrophobicContact CG-CD1 4.45Å; F13-Y20 HydrophobicContact CG-CE1 4.16Å; F13-R44 PolarHBondContact O-NH1 2.66Å
14E98.6Very high95.6Very high18 Ų1842.5 Ų42.58%0.08423%0.227CC..EExtended strand (participates in β ladder)trans-104.4122.6166.8-161.4-65113.700108E16 S17 S18 T19 V38 T41E14-E16 VanDerWaalsContact CD-N 3.27Å; E14-E16 WeakPolarHBondContact OE1-CB 3.41Å; E14-E16 PolarHBondContact OE1-N 2.87Å; E14-E16 WeakPolarHBondContact OE2-CA 3.4Å; E14-E16 WeakPolarHBondContact OE2-CB 3.43Å; E14-E16 PolarHBondContact OE2-N 2.79Å; E14-S17 PolarHBondContact OE2-N 3.42Å; E14-S17 PolarHBondContact OE2-OG 2.79Å; E14-S18 CarbonylContact O-C 3.59Å; E14-S18 WeakPolarHBondContact O-CA 3.21Å; E14-S18 PolarHBondContact O-N 3.43Å; E14-T19 PolarHBondContact N-O 2.81Å; E14-T19 PolarHBondContact O-N 3.28Å; E14-T19 VanDerWaalsContact O-N 3.13Å; E14-V38 HydrophobicContact CB-CB 4.37Å; E14-V38 HydrophobicContact CB-CG2 4.05Å; E14-V38 HydrophobicContact CG-CB 4.21Å; E14-V38 HydrophobicContact CG-CG1 3.93Å; E14-V38 HydrophobicContact CG-CG2 4.38Å; E14-T41 HydrophobicContact CB-CG2 4.08Å; E14-T41 HydrophobicContact CG-CG2 3.58Å
15S97.8Very high97.2Very high93 Ų9337.9 Ų37.965%0.6520%0.197SC*.THydrogen-bonded Turntrans-82-23.5-166.851.80000115
16E97.8Very high97.9Very high125 Ų12533.4 Ų33.458%0.58418%0.176SC*.THydrogen-bonded Turntrans-74.6-47-177.6-163.7-168.8151.900111.5E14 K220E14-E16 VanDerWaalsContact CD-N 3.27Å; E14-E16 WeakPolarHBondContact OE1-CB 3.41Å; E14-E16 PolarHBondContact OE1-N 2.87Å; E14-E16 WeakPolarHBondContact OE2-CA 3.4Å; E14-E16 WeakPolarHBondContact OE2-CB 3.43Å; E14-E16 PolarHBondContact OE2-N 2.79Å; E16-K220 WeakPolarHBondContact OE1-CE 3.26Å; E16-K220 IonicContact OE1-NZ 3.7Å; E16-K220 PolarHBondContact OE1-NZ 2.91Å; E16-K220 IonicContact OE2-NZ 3.11Å; E16-K220 PolarHBondContact OE2-NZ 3.26Å
17S97.9Very high98.3Very high11 Ų1135.5 Ų35.58%0.07717%0.17CC..THydrogen-bonded Turntrans-92.8-10176.661.70000113.4E14 T19 D67E14-S17 PolarHBondContact OE2-N 3.42Å; E14-S17 PolarHBondContact OE2-OG 2.79Å; S17-T19 VanDerWaalsContact C-N 3.27Å; S17-T19 WeakPolarHBondContact CB-OG1 3.43Å; S17-T19 WeakPolarHBondContact OG-CB 3.35Å; S17-T19 PolarHBondContact OG-OG1 3.17Å; S17-D67 VanDerWaalsContact CB-OD2 3.32Å; S17-D67 WeakPolarHBondContact CB-OD2 3.46Å
18S98.6Very high98.3Very high26 Ų2640.4 Ų40.418%0.18220%0.196CC..THydrogen-bonded Turntrans62.533.5-173.4-48.90000113.1F13 E14 H179 D180F13-S18 VanDerWaalsContact CE2-C 3.47Å; F13-S18 VanDerWaalsContact CE2-CA 3.47Å; E14-S18 CarbonylContact O-C 3.59Å; E14-S18 WeakPolarHBondContact O-CA 3.21Å; E14-S18 PolarHBondContact O-N 3.43Å; S18-H179 WeakPolarHBondContact O-CA 3.41Å; S18-H179 PolarHBondContact O-CD2 2.87Å; S18-D180 WeakPolarHBondContact CB-O 3.45Å
19T98.9Very high98.3Very high0 Ų042.8 Ų42.80%021%0.212CC..EExtended strand (participates in β ladder)trans-87135.9-177-550000111.1F13 E14 S17 V38 D67 H68 A178 H179F13-T19 WeakPolarHBondContact CA-O 3.48Å; E14-T19 PolarHBondContact N-O 2.81Å; E14-T19 PolarHBondContact O-N 3.28Å; E14-T19 VanDerWaalsContact O-N 3.13Å; S17-T19 VanDerWaalsContact C-N 3.27Å; S17-T19 WeakPolarHBondContact CB-OG1 3.43Å; S17-T19 WeakPolarHBondContact OG-CB 3.35Å; S17-T19 PolarHBondContact OG-OG1 3.17Å; T19-V38 HydrophobicContact CG2-CG2 3.74Å; T19-D67 PolarHBondContact OG1-OD2 3.12Å; T19-H68 PolarHBondContact OG1-ND1 2.94Å; T19-A178 CarbonylContact C-O 3.54Å; T19-A178 WeakPolarHBondContact CA-O 3.3Å; T19-H179 PolarHBondContact OG1-CD2 2.92Å; T19-H179 PolarHBondContact OG1-NE2 2.82Å
20Y98.9Very high98.3Very high12 Ų1244.5 Ų44.55%0.04722%0.219CC..EExtended strand (participates in β ladder)trans-91.2127.1164.5-70.9-55.6000111.2Q11 L12 F13 Y22 P177 A178 D180 Q184Q11-Y20 HydrophobicContact CG-CD1 3.6Å; Q11-Y20 HydrophobicContact CG-CE1 4.06Å; Q11-Y20 HydrophobicContact CG-CG 4.16Å; Q11-Y20 VanDerWaalsContact NE2-CD1 3.31Å; L12-Y20 CarbonylContact O-C 3.57Å; L12-Y20 VanDerWaalsContact O-CA 3.3Å; L12-Y20 WeakPolarHBondContact O-CA 3.42Å; F13-Y20 HydrophobicContact CB-CD1 4.21Å; F13-Y20 HydrophobicContact CB-CE1 4.14Å; F13-Y20 AromaticContact CD2-CD1 3.73Å; F13-Y20 HydrophobicContact CD2-CD1 3.73Å; F13-Y20 AromaticContact CD2-CE1 3.49Å; F13-Y20 HydrophobicContact CD2-CE1 3.49Å; F13-Y20 VanDerWaalsContact CD2-CE1 3.49Å; F13-Y20 HydrophobicContact CE2-CE1 4.26Å; F13-Y20 HydrophobicContact CG-CD1 4.45Å; F13-Y20 HydrophobicContact CG-CE1 4.16Å; Y20-Y22 VanDerWaalsContact CB-CZ 3.47Å; Y20-Y22 VanDerWaalsContact CB-OH 3.28Å; Y20-Y22 WeakPolarHBondContact CB-OH 3.37Å; Y20-P177 HydrophobicContact CD2-CG 4.38Å; Y20-A178 PolarHBondContact N-O 3.26Å; Y20-D180 HydrophobicContact CE2-CB 3.6Å; Y20-Q184 WeakPolarHBondContact CE2-O 3.43Å; Y20-Q184 PolarHBondContact OH-O 3.04Å
21T98.9Very high98.3Very high0 Ų042.2 Ų42.20%021%0.213CC..EExtended strand (participates in β ladder)trans-106134.4168.6-58.70000108.7L12 I34 I35 D36 P37L12-T21 PolarHBondContact N-O 2.9Å; L12-T21 PolarHBondContact O-N 3.33Å; T21-I34 HydrophobicContact CG2-CD1 3.64Å; T21-I34 HydrophobicContact CG2-CG1 3.58Å; T21-I35 WeakPolarHBondContact CA-O 3.33Å; T21-I35 WeakPolarHBondContact CG2-O 3.33Å; T21-D36 PolarHBondContact OG1-O 3.21Å; T21-P37 HydrophobicContact CG2-CB 4.27Å
22Y98.9Very high98.3Very high1 Ų139.7 Ų39.70%0.00420%0.201CC..EExtended strand (participates in β ladder)trans-115.6127.7-176.9-56.7-79.8000111.7F9 R10 Q11 Y20 I34 I35 F135 Y176 P177F9-Y22 AromaticContact CE2-CD1 3.71Å; F9-Y22 HydrophobicContact CE2-CD1 3.71Å; F9-Y22 HydrophobicContact CE2-CG 4.45Å; F9-Y22 AromaticContact CZ-CD1 3.74Å; F9-Y22 HydrophobicContact CZ-CD1 3.74Å; F9-Y22 HydrophobicContact CZ-CE1 4.17Å; R10-Y22 WeakPolarHBondContact O-CA 3.36Å; Q11-Y22 HydrophobicContact CB-CD1 4.06Å; Q11-Y22 HydrophobicContact CB-CE1 3.98Å; Q11-Y22 HydrophobicContact CG-CD1 4.07Å; Q11-Y22 HydrophobicContact CG-CE1 3.55Å; Q11-Y22 PolarHBondContact NE2-OH 3.46Å; Y20-Y22 VanDerWaalsContact CB-CZ 3.47Å; Y20-Y22 VanDerWaalsContact CB-OH 3.28Å; Y20-Y22 WeakPolarHBondContact CB-OH 3.37Å; Y22-I34 CarbonylContact O-C 3.49Å; Y22-I34 VanDerWaalsContact O-CA 3.25Å; Y22-I34 WeakPolarHBondContact O-CA 3.4Å; Y22-I35 HydrophobicContact CD2-CB 4.39Å; Y22-I35 PolarHBondContact N-O 2.94Å; Y22-I35 PolarHBondContact O-N 3.06Å; Y22-F135 HydrophobicContact CD1-CD1 4.02Å; Y22-F135 AromaticContact CD1-CE1 3.68Å; Y22-F135 HydrophobicContact CD1-CE1 3.68Å; Y22-F135 AromaticContact CD2-CD1 3.54Å; Y22-F135 HydrophobicContact CD2-CD1 3.54Å; Y22-F135 HydrophobicContact CD2-CE1 4.02Å; Y22-F135 HydrophobicContact CE1-CD1 4.36Å; Y22-F135 HydrophobicContact CE1-CE1 4.26Å; Y22-F135 AromaticContact CE2-CD1 3.95Å; Y22-F135 HydrophobicContact CE2-CD1 3.95Å; Y22-F135 AromaticContact CG-CD1 3.57Å; Y22-F135 HydrophobicContact CG-CD1 3.57Å; Y22-F135 AromaticContact CG-CE1 3.52Å; Y22-F135 HydrophobicContact CG-CE1 3.52Å; Y22-Y176 HydrophobicContact CD1-CD1 4.4Å; Y22-Y176 AromaticContact CE1-CD1 3.55Å; Y22-Y176 HydrophobicContact CE1-CD1 3.55Å; Y22-Y176 HydrophobicContact CE1-CE1 4.46Å; Y22-Y176 AromaticContact CE1-CG 3.93Å; Y22-Y176 HydrophobicContact CE1-CG 3.93Å; Y22-P177 WeakPolarHBondContact CE2-O 3.31Å; Y22-P177 PolarHBondContact OH-O 3.14Å
23L98.8Very high98.3Very high2 Ų238.8 Ų38.81%0.0120%0.197CC..EExtended strand (participates in β ladder)trans-111121.2174.2176.466.6000109.3F9 R10 A32 I34 V49 L52 L54 L56F9-L23 WeakPolarHBondContact CA-O 3.36Å; R10-L23 HydrophobicContact CB-CB 4.3Å; R10-L23 PolarHBondContact N-O 3.05Å; R10-L23 PolarHBondContact O-N 2.81Å; L23-A32 HydrophobicContact CD1-CB 4.24Å; L23-I34 HydrophobicContact CD1-CB 4.39Å; L23-V49 HydrophobicContact CD1-CG2 4.2Å; L23-V49 HydrophobicContact CD2-CG2 4.37Å; L23-L52 HydrophobicContact CD2-CD1 4.43Å; L23-L54 HydrophobicContact CD1-CD1 4.23Å; L23-L54 HydrophobicContact CD2-CD1 3.82Å; L23-L54 HydrophobicContact CG-CD1 4.22Å; L23-L56 HydrophobicContact CD1-CD1 4.03Å
24L98.8Very high98.3Very high0 Ų034.6 Ų34.60%018%0.178CC..EExtended strand (participates in β ladder)trans-117.7140.7174.7-61.988.7000109.7P7 I8 F9 A32 V33 I35 F106 L111 L128 F135P7-L24 HydrophobicContact CG-CD2 4.49Å; I8-L24 CarbonylContact O-C 3.56Å; I8-L24 VanDerWaalsContact O-CA 3.27Å; I8-L24 WeakPolarHBondContact O-CA 3.44Å; F9-L24 HydrophobicContact CD2-CG 4.22Å; L24-A32 CarbonylContact O-C 3.58Å; L24-A32 WeakPolarHBondContact O-CA 3.26Å; L24-A32 VanDerWaalsContact O-CB 3.31Å; L24-A32 WeakPolarHBondContact O-CB 3.48Å; L24-V33 HydrophobicContact CB-CG1 3.86Å; L24-V33 HydrophobicContact CD1-CG1 4.29Å; L24-V33 PolarHBondContact N-O 3.15Å; L24-V33 PolarHBondContact O-N 3.48Å; L24-I35 HydrophobicContact CD1-CD1 3.76Å; L24-I35 HydrophobicContact CD1-CG1 4.31Å; L24-F106 HydrophobicContact CB-CE2 3.87Å; L24-F106 HydrophobicContact CB-CZ 3.94Å; L24-F106 HydrophobicContact CD2-CZ 4.11Å; L24-L111 HydrophobicContact CD2-CD2 4.39Å; L24-L128 HydrophobicContact CD2-CD1 4.25Å; L24-F135 HydrophobicContact CD1-CE1 4.36Å; L24-F135 HydrophobicContact CD1-CE2 4.02Å; L24-F135 HydrophobicContact CD1-CZ 3.72Å; L24-F135 HydrophobicContact CD2-CE2 3.88Å; L24-F135 HydrophobicContact CD2-CZ 3.84Å; L24-F135 HydrophobicContact CG-CZ 4.22Å
25A98.6Very high98.3Very high0 Ų033.7 Ų33.70%017%0.174CC..EExtended strand (participates in β ladder)trans-147.9149.2173.800000113.3P7 I8 E31 A32 L54P7-A25 CarbonylContact C-O 3.52Å; P7-A25 WeakPolarHBondContact CA-O 3.37Å; P7-A25 WeakPolarHBondContact CB-O 3.31Å; I8-A25 HydrophobicContact CB-CB 4.15Å; I8-A25 HydrophobicContact CD1-CB 4.42Å; I8-A25 PolarHBondContact N-O 3.37Å; I8-A25 PolarHBondContact O-N 2.97Å; A25-E31 CarbonylContact C-O 3.58Å; A25-E31 VanDerWaalsContact CA-O 3.26Å; A25-E31 WeakPolarHBondContact CA-O 3.48Å; A25-A32 HydrophobicContact CB-CB 3.63Å; A25-L54 HydrophobicContact CB-CD1 4.05Å; A25-L54 HydrophobicContact CB-CD2 3.68Å; A25-L54 HydrophobicContact CB-CG 4.41Å
26D98.3Very high98.4Very high2 Ų229.3 Ų29.31%0.01114%0.144CC..  trans-71.7136.6167.1-173.7-75.4000110.1D28 T29 K30 E31 K108 H109D26-D28 WeakPolarHBondContact OD1-CA 3.26Å; D26-D28 WeakPolarHBondContact OD1-CB 3.42Å; D26-D28 PolarHBondContact OD1-N 3.25Å; D26-T29 WeakPolarHBondContact CB-OG1 3.36Å; D26-T29 PolarHBondContact OD1-N 3.41Å; D26-K30 VanDerWaalsContact O-CA 3.26Å; D26-K30 WeakPolarHBondContact O-CA 3.27Å; D26-K30 PolarHBondContact O-N 3.43Å; D26-K30 VanDerWaalsContact O-N 3.17Å; D26-E31 PolarHBondContact N-O 3.31Å; D26-K108 VanDerWaalsContact OD2-CG 3.26Å; D26-K108 WeakPolarHBondContact OD2-CG 3.42Å; D26-K108 PolarHBondContact OD2-N 3.33Å; D26-H109 IonicContact OD2-CD2 2.79Å; D26-H109 PolarHBondContact OD2-CD2 2.93Å; D26-H109 IonicContact OD2-NE2 3.28Å
27R96.4Very high98.4Very high105 Ų10523.4 Ų23.440%0.39612%0.116SC..THydrogen-bonded Turntrans-72.4-32.3-175.8-72.2172.4179.9-89.1-3.7113E5 A6 I8 K30E5-R27 WeakPolarHBondContact OE1-CD 3.02Å; E5-R27 IonicContact OE1-NE 3.81Å; A6-R27 PolarHBondContact O-NE 3.44Å; I8-R27 HydrophobicContact CD1-CG 4.24Å; I8-R27 HydrophobicContact CG1-CG 3.66Å; R27-K30 WeakPolarHBondContact O-CE 3.49Å; R27-K30 PolarHBondContact O-NZ 3.2Å
28D96.2Very high98.5Very high111 Ų11122.9 Ų22.959%0.59411%0.112SC*.THydrogen-bonded Turntrans-89.2-54.1-172.4-56.9-45.2000109.9D26 K108D26-D28 WeakPolarHBondContact OD1-CA 3.26Å; D26-D28 WeakPolarHBondContact OD1-CB 3.42Å; D26-D28 PolarHBondContact OD1-N 3.25Å; D28-K108 IonicContact OD2-NZ 3.77Å; D28-K108 PolarHBondContact OD2-NZ 3.32Å
29T97.8Very high98.5Very high72 Ų7225.3 Ų25.344%0.44212%0.12SC..THydrogen-bonded Turntrans-83.1-16.3-176.272.90000113.4D26 E31 G107D26-T29 WeakPolarHBondContact CB-OG1 3.36Å; D26-T29 PolarHBondContact OD1-N 3.41Å; T29-E31 PolarHBondContact O-N 3.45Å; T29-E31 VanDerWaalsContact O-N 3.12Å; T29-E31 WeakPolarHBondContact OG1-CB 3.47Å; T29-E31 WeakPolarHBondContact OG1-CG 3.19Å; T29-E31 PolarHBondContact OG1-N 3Å; T29-G107 WeakPolarHBondContact OG1-CA 3.4Å
30K98.1Very high98.4Very high84 Ų8429.9 Ų29.937%0.36514%0.141SC..  trans61.47.1-171.9-52.4-56.4-173.5-165.10114.6D26 R27 A32 G53 L54 N55D26-K30 VanDerWaalsContact O-CA 3.26Å; D26-K30 WeakPolarHBondContact O-CA 3.27Å; D26-K30 PolarHBondContact O-N 3.43Å; D26-K30 VanDerWaalsContact O-N 3.17Å; R27-K30 WeakPolarHBondContact O-CE 3.49Å; R27-K30 PolarHBondContact O-NZ 3.2Å; K30-A32 PolarHBondContact O-N 3.03Å; K30-G53 WeakPolarHBondContact CB-O 3.26Å; K30-L54 HydrophobicContact CB-CD2 4.4Å; K30-L54 HydrophobicContact CD-CD2 4.33Å; K30-N55 PolarHBondContact O-N 3.07Å
31E98.7Very high98.4Very high62 Ų6230.1 Ų30.129%0.2914%0.144SC..EExtended strand (participates in β ladder)trans-65.1134.4174.2-68.2-172.4146.600110.3A25 D26 T29 N55 K57 F106 G107A25-E31 CarbonylContact C-O 3.58Å; A25-E31 VanDerWaalsContact CA-O 3.26Å; A25-E31 WeakPolarHBondContact CA-O 3.48Å; D26-E31 PolarHBondContact N-O 3.31Å; T29-E31 PolarHBondContact O-N 3.45Å; T29-E31 VanDerWaalsContact O-N 3.12Å; T29-E31 WeakPolarHBondContact OG1-CB 3.47Å; T29-E31 WeakPolarHBondContact OG1-CG 3.19Å; T29-E31 PolarHBondContact OG1-N 3Å; E31-N55 WeakPolarHBondContact CA-O 3.4Å; E31-K57 HydrophobicContact CB-CG 4.26Å; E31-K57 HydrophobicContact CG-CG 4.31Å; E31-F106 HydrophobicContact CB-CB 4.18Å; E31-G107 WeakPolarHBondContact OE2-CA 3.22Å; E31-G107 PolarHBondContact OE2-N 3.44Å
32A98.8Very high98.4Very high0 Ų030.2 Ų30.20%014%0.144CC..EExtended strand (participates in β ladder)trans-134.5156.7-171.200000113.2L23 L24 A25 K30 L54 N55 L56 K57L23-A32 HydrophobicContact CD1-CB 4.24Å; L24-A32 CarbonylContact O-C 3.58Å; L24-A32 WeakPolarHBondContact O-CA 3.26Å; L24-A32 VanDerWaalsContact O-CB 3.31Å; L24-A32 WeakPolarHBondContact O-CB 3.48Å; A25-A32 HydrophobicContact CB-CB 3.63Å; K30-A32 PolarHBondContact O-N 3.03Å; A32-L54 HydrophobicContact CB-CB 4.09Å; A32-L54 HydrophobicContact CB-CD1 4.26Å; A32-N55 PolarHBondContact N-O 3.06Å; A32-L56 HydrophobicContact CB-CD1 3.93Å; A32-K57 PolarHBondContact O-N 2.84Å
33V98.9Very high98.4Very high1 Ų135.8 Ų35.81%0.00617%0.174CC..EExtended strand (participates in β ladder)trans-129.3142.7170.259.50000109.3L24 I58 V60 I104 F106 L111L24-V33 HydrophobicContact CB-CG1 3.86Å; L24-V33 HydrophobicContact CD1-CG1 4.29Å; L24-V33 PolarHBondContact N-O 3.15Å; L24-V33 PolarHBondContact O-N 3.48Å; V33-I58 WeakPolarHBondContact CA-O 3.45Å; V33-I58 HydrophobicContact CG2-CB 4.05Å; V33-I58 HydrophobicContact CG2-CG2 4.13Å; V33-V60 HydrophobicContact CG2-CG1 3.92Å; V33-I104 HydrophobicContact CG2-CG2 4.12Å; V33-F106 HydrophobicContact CG1-CD1 3.83Å; V33-F106 HydrophobicContact CG1-CE1 3.91Å; V33-F106 HydrophobicContact CG1-CG 4.2Å; V33-F106 HydrophobicContact CG1-CZ 4.29Å; V33-L111 HydrophobicContact CG1-CD1 3.9Å; V33-L111 HydrophobicContact CG2-CD1 4.29Å
34I98.9Very high98.4Very high1 Ų139 Ų391%0.00519%0.186CC..EExtended strand (participates in β ladder)trans-118.1135.7171.8-164.9167.5000109.8T21 Y22 L23 P37 D45 L56 I58 A59 V60 M75T21-I34 HydrophobicContact CG2-CD1 3.64Å; T21-I34 HydrophobicContact CG2-CG1 3.58Å; Y22-I34 CarbonylContact O-C 3.49Å; Y22-I34 VanDerWaalsContact O-CA 3.25Å; Y22-I34 WeakPolarHBondContact O-CA 3.4Å; L23-I34 HydrophobicContact CD1-CB 4.39Å; I34-P37 HydrophobicContact CD1-CB 4.19Å; I34-P37 HydrophobicContact CG1-CB 4.4Å; I34-P37 HydrophobicContact CG2-CG 4.32Å; I34-D45 HydrophobicContact CD1-CB 3.97Å; I34-L56 HydrophobicContact CB-CD1 3.94Å; I34-L56 HydrophobicContact CB-CD2 4.48Å; I34-L56 HydrophobicContact CG2-CD1 4.03Å; I34-L56 HydrophobicContact CG2-CD2 3.89Å; I34-L56 HydrophobicContact CG2-CG 4.45Å; I34-I58 PolarHBondContact N-O 2.96Å; I34-A59 HydrophobicContact CG2-CB 3.48Å; I34-A59 VanDerWaalsContact CG2-CB 3.48Å; I34-A59 CarbonylContact O-C 3.48Å; I34-A59 WeakPolarHBondContact O-CA 3.31Å; I34-V60 PolarHBondContact O-N 3.39Å; I34-M75 HydrophobicContact CD1-CE 3.97Å; I34-M75 HydrophobicContact CD1-SD 4.32Å; I34-M75 HydrophobicContact CG2-CE 4.13Å; I34-M75 HydrophobicContact CG2-SD 4.1Å
35I98.9Very high98.4Very high0 Ų039 Ų390%019%0.186CC..EExtended strand (participates in β ladder)trans-114.3132.1-176.7-49.8173.2000108.6T21 Y22 L24 V60 T62 L111 L126 F135T21-I35 WeakPolarHBondContact CA-O 3.33Å; T21-I35 WeakPolarHBondContact CG2-O 3.33Å; Y22-I35 HydrophobicContact CD2-CB 4.39Å; Y22-I35 PolarHBondContact N-O 2.94Å; Y22-I35 PolarHBondContact O-N 3.06Å; L24-I35 HydrophobicContact CD1-CD1 3.76Å; L24-I35 HydrophobicContact CD1-CG1 4.31Å; I35-V60 CarbonylContact C-O 3.58Å; I35-V60 VanDerWaalsContact CA-O 3.31Å; I35-V60 WeakPolarHBondContact CA-O 3.15Å; I35-V60 HydrophobicContact CB-CG1 4.23Å; I35-V60 HydrophobicContact CG1-CG1 3.78Å; I35-V60 HydrophobicContact CG2-CG1 4.31Å; I35-T62 HydrophobicContact CG2-CG2 3.86Å; I35-L111 HydrophobicContact CD1-CD1 3.81Å; I35-L111 HydrophobicContact CG1-CD1 4.33Å; I35-L126 HydrophobicContact CD1-CD1 3.94Å; I35-L126 HydrophobicContact CG1-CD1 4.08Å; I35-L126 HydrophobicContact CG2-CD1 3.89Å; I35-F135 HydrophobicContact CD1-CB 4.01Å; I35-F135 HydrophobicContact CD1-CD1 3.85Å; I35-F135 HydrophobicContact CD1-CD2 3.4Å; I35-F135 HydrophobicContact CD1-CE1 4.22Å; I35-F135 HydrophobicContact CD1-CE2 3.81Å; I35-F135 HydrophobicContact CD1-CG 3.44Å; I35-F135 VanDerWaalsContact CD1-CG 3.44Å; I35-F135 HydrophobicContact CD1-CZ 4.21Å
36D98.9Very high98.4Very high1 Ų139.1 Ų39.11%0.00519%0.187CC..SBendtrans50.954178.1-63.2-31.1000113.6T21 V60 N61 T62 H65T21-D36 PolarHBondContact OG1-O 3.21Å; D36-V60 PolarHBondContact N-O 3.02Å; D36-N61 WeakPolarHBondContact OD1-CA 3.42Å; D36-T62 PolarHBondContact OD1-N 3.23Å; D36-T62 PolarHBondContact OD1-OG1 3.36Å; D36-T62 WeakPolarHBondContact OD2-CB 3.49Å; D36-T62 WeakPolarHBondContact OD2-CG2 3.27Å; D36-T62 PolarHBondContact OD2-OG1 2.66Å; D36-H65 VanDerWaalsContact CG-NE2 3.26Å; D36-H65 IonicContact OD1-CE1 2.97Å; D36-H65 PolarHBondContact OD1-CE1 3.11Å; D36-H65 IonicContact OD1-NE2 3.66Å; D36-H65 PolarHBondContact OD1-NE2 3.28Å; D36-H65 IonicContact OD2-CE1 3.7Å; D36-H65 IonicContact OD2-NE2 3.67Å
37P98.8Very high98.3Very high0 Ų044.8 Ų44.80%021%0.212CC..  trans-70142.1174.631.6-35.2000111T21 I34 A59 T70 G71 T72 M75T21-P37 HydrophobicContact CG2-CB 4.27Å; I34-P37 HydrophobicContact CD1-CB 4.19Å; I34-P37 HydrophobicContact CG1-CB 4.4Å; I34-P37 HydrophobicContact CG2-CG 4.32Å; P37-A59 HydrophobicContact CG-CB 4.43Å; P37-T70 CarbonylContact O-C 3.48Å; P37-T70 WeakPolarHBondContact O-CA 3.43Å; P37-G71 PolarHBondContact O-N 3.48Å; P37-T72 HydrophobicContact CG-CG2 3.66Å; P37-M75 HydrophobicContact CB-SD 3.69Å; P37-M75 HydrophobicContact CG-SD 4.04Å
38V98.8Very high98.2Very high0 Ų043.3 Ų43.30%021%0.208CC..BIsolated β-bridgetrans-102.7139.3-179.3-174.90000110.7E14 T19 E40 T41 V42 H68E14-V38 HydrophobicContact CB-CB 4.37Å; E14-V38 HydrophobicContact CB-CG2 4.05Å; E14-V38 HydrophobicContact CG-CB 4.21Å; E14-V38 HydrophobicContact CG-CG1 3.93Å; E14-V38 HydrophobicContact CG-CG2 4.38Å; T19-V38 HydrophobicContact CG2-CG2 3.74Å; V38-E40 VanDerWaalsContact C-N 3.3Å; V38-E40 VanDerWaalsContact CG1-OE2 3.23Å; V38-E40 WeakPolarHBondContact CG1-OE2 3.3Å; V38-E40 PolarHBondContact O-N 2.86Å; V38-T41 PolarHBondContact O-N 3.39Å; V38-T41 VanDerWaalsContact O-N 3.1Å; V38-T41 PolarHBondContact O-OG1 2.9Å; V38-V42 PolarHBondContact O-N 3.4Å; V38-H68 HydrophobicContact CG1-CB 3.95Å
39K98.4Very high98.3Very high77 Ų7738.3 Ų38.334%0.33518%0.181SC..G310 helixtrans-53-45.8-177.7163.4164.9-178.7-1750112.5T41 V42 V69 L74K39-T41 PolarHBondContact O-N 2.84Å; K39-V42 WeakPolarHBondContact O-CG2 3.43Å; K39-V42 PolarHBondContact O-N 2.77Å; K39-V69 HydrophobicContact CB-CB 4.05Å; K39-V69 HydrophobicContact CB-CG1 4.13Å; K39-V69 VanDerWaalsContact CB-O 3.22Å; K39-V69 WeakPolarHBondContact CB-O 3.37Å; K39-V69 HydrophobicContact CD-CB 4.04Å; K39-V69 HydrophobicContact CD-CG1 3.76Å; K39-V69 PolarHBondContact N-O 2.8Å; K39-L74 HydrophobicContact CB-CD1 4.35Å; K39-L74 HydrophobicContact CD-CD1 3.99Å; K39-L74 HydrophobicContact CG-CD1 3.61Å
40E98.4Very high98.2Very high97 Ų9741.4 Ų41.445%0.45319%0.189SC..G310 helixtrans-67.8-20.6-176.3-68.476.1-171.800112.7V38V38-E40 VanDerWaalsContact C-N 3.3Å; V38-E40 VanDerWaalsContact CG1-OE2 3.23Å; V38-E40 WeakPolarHBondContact CG1-OE2 3.3Å; V38-E40 PolarHBondContact O-N 2.86Å
41T98.7Very high98.2Very high16 Ų1643.6 Ų43.610%0.09820%0.2CC..G310 helixtrans-107.76.9-179.261.90000114.4E14 V38 K39 D43 R44 D45E14-T41 HydrophobicContact CB-CG2 4.08Å; E14-T41 HydrophobicContact CG-CG2 3.58Å; V38-T41 PolarHBondContact O-N 3.39Å; V38-T41 VanDerWaalsContact O-N 3.1Å; V38-T41 PolarHBondContact O-OG1 2.9Å; K39-T41 PolarHBondContact O-N 2.84Å; T41-D43 VanDerWaalsContact C-N 3.29Å; T41-D43 PolarHBondContact O-N 2.99Å; T41-R44 VanDerWaalsContact CB-CZ 3.43Å; T41-R44 VanDerWaalsContact CB-NH2 3.33Å; T41-R44 WeakPolarHBondContact O-CB 3.13Å; T41-R44 PolarHBondContact O-N 2.78Å; T41-R44 PolarHBondContact OG1-NH2 3.31Å; T41-R44 VanDerWaalsContact OG1-NH2 3.11Å; T41-D45 VanDerWaalsContact O-CG 3.24Å; T41-D45 PolarHBondContact O-N 2.91Å; T41-D45 PolarHBondContact OG1-OD2 2.9Å
42V98.6Very high98.1Very high3 Ų343.5 Ų43.52%0.01820%0.201CC..Hα-helixtrans-53.2-45.6-178.3166.80000112.2V38 K39 R44 D45 V46 L74 M75V38-V42 PolarHBondContact O-N 3.4Å; K39-V42 WeakPolarHBondContact O-CG2 3.43Å; K39-V42 PolarHBondContact O-N 2.77Å; V42-R44 VanDerWaalsContact C-N 3.32Å; V42-R44 PolarHBondContact O-N 2.74Å; V42-D45 PolarHBondContact O-N 2.93Å; V42-D45 VanDerWaalsContact O-N 3.15Å; V42-V46 HydrophobicContact CG1-CG2 3.98Å; V42-V46 WeakPolarHBondContact O-CB 3.4Å; V42-V46 VanDerWaalsContact O-CG2 3.25Å; V42-V46 WeakPolarHBondContact O-CG2 3.29Å; V42-V46 PolarHBondContact O-N 3.2Å; V42-L74 HydrophobicContact CG1-CB 4.21Å; V42-L74 HydrophobicContact CG2-CB 4.07Å; V42-M75 HydrophobicContact CB-CG 4.4Å; V42-M75 HydrophobicContact CG1-CG 3.81Å; V42-M75 HydrophobicContact CG2-CG 3.94Å
43D98.4Very high98Very high117 Ų11745.9 Ų45.963%0.62623%0.226SC*.Hα-helixtrans-65.4-36.2-178.4-69.1-16000112.2T41 K47 Q78T41-D43 VanDerWaalsContact C-N 3.29Å; T41-D43 PolarHBondContact O-N 2.99Å; D43-K47 WeakPolarHBondContact O-CB 3.39Å; D43-K47 PolarHBondContact O-N 2.88Å; D43-Q78 PolarHBondContact OD1-NE2 3.23Å
44R98.6Very high98Very high69 Ų6946.6 Ų46.626%0.2623%0.23SC..Hα-helixtrans-61.3-50171.6176.3-159.570.8-165.3-3.9109.9F13 T41 V42 K47 F48F13-R44 PolarHBondContact O-NH1 2.66Å; T41-R44 VanDerWaalsContact CB-CZ 3.43Å; T41-R44 VanDerWaalsContact CB-NH2 3.33Å; T41-R44 WeakPolarHBondContact O-CB 3.13Å; T41-R44 PolarHBondContact O-N 2.78Å; T41-R44 PolarHBondContact OG1-NH2 3.31Å; T41-R44 VanDerWaalsContact OG1-NH2 3.11Å; V42-R44 VanDerWaalsContact C-N 3.32Å; V42-R44 PolarHBondContact O-N 2.74Å; R44-K47 WeakPolarHBondContact O-CB 3.26Å; R44-K47 PolarHBondContact O-N 2.82Å; R44-F48 HydrophobicContact CG-CD2 4.14Å; R44-F48 HydrophobicContact CG-CE2 4.29Å; R44-F48 WeakPolarHBondContact O-CD2 3.11Å; R44-F48 PolarHBondContact O-N 3.13Å
45D98.7Very high98Very high1 Ų150 Ų501%0.00525%0.248CC..Hα-helixtrans-68.2-43.8-172.7-61-20.5000111.4L12 I34 T41 V42 K47 F48 V49 M75L12-D45 VanDerWaalsContact CD1-OD1 3.29Å; L12-D45 WeakPolarHBondContact CD1-OD1 2.8Å; I34-D45 HydrophobicContact CD1-CB 3.97Å; T41-D45 VanDerWaalsContact O-CG 3.24Å; T41-D45 PolarHBondContact O-N 2.91Å; T41-D45 PolarHBondContact OG1-OD2 2.9Å; V42-D45 PolarHBondContact O-N 2.93Å; V42-D45 VanDerWaalsContact O-N 3.15Å; D45-K47 VanDerWaalsContact C-N 3.32Å; D45-K47 PolarHBondContact O-N 2.88Å; D45-F48 PolarHBondContact O-N 2.86Å; D45-V49 WeakPolarHBondContact O-CG2 3.25Å; D45-V49 PolarHBondContact O-N 2.88Å; D45-M75 HydrophobicContact CB-CE 4.27Å
46V98.3Very high97.9Very high3 Ų350.1 Ų50.12%0.01825%0.249CC..Hα-helixtrans-62.6-39.9174.91730000111V42 V49 K50 M75 Q78 I79V42-V46 HydrophobicContact CG1-CG2 3.98Å; V42-V46 WeakPolarHBondContact O-CB 3.4Å; V42-V46 VanDerWaalsContact O-CG2 3.25Å; V42-V46 WeakPolarHBondContact O-CG2 3.29Å; V42-V46 PolarHBondContact O-N 3.2Å; V46-V49 PolarHBondContact O-N 3.19Å; V46-K50 HydrophobicContact CG1-CD 4.11Å; V46-K50 WeakPolarHBondContact O-CG 3.31Å; V46-K50 PolarHBondContact O-N 3.21Å; V46-M75 HydrophobicContact CG2-CE 4.2Å; V46-M75 HydrophobicContact CG2-CG 4.38Å; V46-Q78 HydrophobicContact CG2-CB 4.33Å; V46-I79 HydrophobicContact CG1-CD1 4.5Å; V46-I79 HydrophobicContact CG1-CG1 4.41Å; V46-I79 HydrophobicContact CG2-CD1 3.99Å; V46-I79 HydrophobicContact CG2-CG1 4.34Å
47K97.4Very high97.9Very high121 Ų12153.5 Ų53.553%0.52626%0.263SS..Hα-helixtrans-61-47.6174.4178.5178173.2-178.40111.4D43 R44 D45 V49 K50 E51D43-K47 WeakPolarHBondContact O-CB 3.39Å; D43-K47 PolarHBondContact O-N 2.88Å; R44-K47 WeakPolarHBondContact O-CB 3.26Å; R44-K47 PolarHBondContact O-N 2.82Å; D45-K47 VanDerWaalsContact C-N 3.32Å; D45-K47 PolarHBondContact O-N 2.88Å; K47-V49 VanDerWaalsContact C-N 3.35Å; K47-V49 PolarHBondContact O-N 3.11Å; K47-K50 PolarHBondContact O-N 3.24Å; K47-E51 WeakPolarHBondContact CE-OE1 3.33Å; K47-E51 HydrophobicContact CG-CG 4.32Å; K47-E51 IonicContact NZ-OE1 3.72Å; K47-E51 WeakPolarHBondContact O-CG 3.31Å; K47-E51 PolarHBondContact O-N 3.27Å
48F94.2Very high97.9Very high73 Ų7354.7 Ų54.732%0.3227%0.27SS..Hα-helixtrans-58.3-44.8176.5-99.8-88.9000112.5R44 D45 K50 E51 L52R44-F48 HydrophobicContact CG-CD2 4.14Å; R44-F48 HydrophobicContact CG-CE2 4.29Å; R44-F48 WeakPolarHBondContact O-CD2 3.11Å; R44-F48 PolarHBondContact O-N 3.13Å; D45-F48 PolarHBondContact O-N 2.86Å; F48-K50 VanDerWaalsContact C-N 3.32Å; F48-K50 PolarHBondContact O-N 3.02Å; F48-E51 PolarHBondContact O-N 2.97Å; F48-L52 HydrophobicContact CD1-CD1 4.43Å; F48-L52 WeakPolarHBondContact O-CB 3.48Å; F48-L52 VanDerWaalsContact O-CG 3.31Å; F48-L52 WeakPolarHBondContact O-CG 3.29Å; F48-L52 PolarHBondContact O-N 2.87Å
49V97.6Very high97.9Very high6 Ų654.7 Ų54.74%0.03627%0.27CS..Hα-helixtrans-58.2-45176.6166.10000111L23 D45 V46 K47 G53 L54 L56 I79L23-V49 HydrophobicContact CD1-CG2 4.2Å; L23-V49 HydrophobicContact CD2-CG2 4.37Å; D45-V49 WeakPolarHBondContact O-CG2 3.25Å; D45-V49 PolarHBondContact O-N 2.88Å; V46-V49 PolarHBondContact O-N 3.19Å; K47-V49 VanDerWaalsContact C-N 3.35Å; K47-V49 PolarHBondContact O-N 3.11Å; V49-G53 PolarHBondContact O-N 3.28Å; V49-L54 HydrophobicContact CG1-CB 4.12Å; V49-L54 PolarHBondContact O-N 3.19Å; V49-L56 HydrophobicContact CG1-CB 3.97Å; V49-L56 HydrophobicContact CG2-CB 4.5Å; V49-L56 HydrophobicContact CG2-CD2 4.28Å; V49-I79 HydrophobicContact CG1-CD1 4.36Å
50K97.3Very high98Very high138 Ų13851 Ų5160%0.625%0.254SS*.Hα-helixtrans-67.5-46.9178.9-72.6173.6179.4174.20112.6V46 K47 F48 L52 G53V46-K50 HydrophobicContact CG1-CD 4.11Å; V46-K50 WeakPolarHBondContact O-CG 3.31Å; V46-K50 PolarHBondContact O-N 3.21Å; K47-K50 PolarHBondContact O-N 3.24Å; F48-K50 VanDerWaalsContact C-N 3.32Å; F48-K50 PolarHBondContact O-N 3.02Å; K50-L52 VanDerWaalsContact C-N 3.28Å; K50-L52 PolarHBondContact O-N 2.85Å; K50-G53 PolarHBondContact O-N 3.38Å
51E96.8Very high98Very high130 Ų13046.8 Ų46.861%0.60723%0.234SC*.Hα-helixtrans-62.9-34.4-179.8-74.2178.8167.100112.6K47 F48 G53K47-E51 WeakPolarHBondContact CE-OE1 3.33Å; K47-E51 HydrophobicContact CG-CG 4.32Å; K47-E51 IonicContact NZ-OE1 3.72Å; K47-E51 WeakPolarHBondContact O-CG 3.31Å; K47-E51 PolarHBondContact O-N 3.27Å; F48-E51 PolarHBondContact O-N 2.97Å; E51-G53 VanDerWaalsContact C-N 3.28Å
52L96.5Very high98Very high59 Ų5946.1 Ų46.131%0.30923%0.23SC..THydrogen-bonded Turntrans-83.6-2.3176.3-65.8177.4000113.4L23 F48 K50 L54L23-L52 HydrophobicContact CD2-CD1 4.43Å; F48-L52 HydrophobicContact CD1-CD1 4.43Å; F48-L52 WeakPolarHBondContact O-CB 3.48Å; F48-L52 VanDerWaalsContact O-CG 3.31Å; F48-L52 WeakPolarHBondContact O-CG 3.29Å; F48-L52 PolarHBondContact O-N 2.87Å; K50-L52 VanDerWaalsContact C-N 3.28Å; K50-L52 PolarHBondContact O-N 2.85Å; L52-L54 VanDerWaalsContact C-N 3.31Å; L52-L54 HydrophobicContact CB-CD1 3.9Å; L52-L54 HydrophobicContact CB-CD2 4.18Å; L52-L54 HydrophobicContact CB-CG 3.64Å; L52-L54 HydrophobicContact CD1-CD1 4.05Å; L52-L54 PolarHBondContact O-N 3.39Å
53G97.8Very high98Very high50 Ų5046 Ų4652%0.51523%0.229SC..THydrogen-bonded Turntrans62.535.7-178.800000113.2K30 V49 K50 E51K30-G53 WeakPolarHBondContact CB-O 3.26Å; V49-G53 PolarHBondContact O-N 3.28Å; K50-G53 PolarHBondContact O-N 3.38Å; E51-G53 VanDerWaalsContact C-N 3.28Å
54L98.3Very high98Very high16 Ų1640.7 Ų40.78%0.08420%0.201CC..  trans-88.6143.6-175-56.5179.4000112.2I8 L23 A25 K30 A32 V49 L52I8-L54 HydrophobicContact CD1-CD2 4.3Å; L23-L54 HydrophobicContact CD1-CD1 4.23Å; L23-L54 HydrophobicContact CD2-CD1 3.82Å; L23-L54 HydrophobicContact CG-CD1 4.22Å; A25-L54 HydrophobicContact CB-CD1 4.05Å; A25-L54 HydrophobicContact CB-CD2 3.68Å; A25-L54 HydrophobicContact CB-CG 4.41Å; K30-L54 HydrophobicContact CB-CD2 4.4Å; K30-L54 HydrophobicContact CD-CD2 4.33Å; A32-L54 HydrophobicContact CB-CB 4.09Å; A32-L54 HydrophobicContact CB-CD1 4.26Å; V49-L54 HydrophobicContact CG1-CB 4.12Å; V49-L54 PolarHBondContact O-N 3.19Å; L52-L54 VanDerWaalsContact C-N 3.31Å; L52-L54 HydrophobicContact CB-CD1 3.9Å; L52-L54 HydrophobicContact CB-CD2 4.18Å; L52-L54 HydrophobicContact CB-CG 3.64Å; L52-L54 HydrophobicContact CD1-CD1 4.05Å; L52-L54 PolarHBondContact O-N 3.39Å
55N98.1Very high98Very high74 Ų7437.4 Ų37.440%0.39619%0.189SC..EExtended strand (participates in β ladder)trans-96.887.6171-178.69.1000109.1K30 E31 A32 K57K30-N55 PolarHBondContact O-N 3.07Å; E31-N55 WeakPolarHBondContact CA-O 3.4Å; A32-N55 PolarHBondContact N-O 3.06Å; N55-K57 PolarHBondContact O-N 3.2Å; N55-K57 WeakPolarHBondContact OD1-CD 3.34Å
56L98.6Very high98Very high2 Ų237.7 Ų37.71%0.0119%0.191CC..EExtended strand (participates in β ladder)trans-72.1110.8-178.2-170.271.6000110.7L23 A32 I34 V49 M75 I79 L82L23-L56 HydrophobicContact CD1-CD1 4.03Å; A32-L56 HydrophobicContact CB-CD1 3.93Å; I34-L56 HydrophobicContact CB-CD1 3.94Å; I34-L56 HydrophobicContact CB-CD2 4.48Å; I34-L56 HydrophobicContact CG2-CD1 4.03Å; I34-L56 HydrophobicContact CG2-CD2 3.89Å; I34-L56 HydrophobicContact CG2-CG 4.45Å; V49-L56 HydrophobicContact CG1-CB 3.97Å; V49-L56 HydrophobicContact CG2-CB 4.5Å; V49-L56 HydrophobicContact CG2-CD2 4.28Å; L56-M75 HydrophobicContact CD2-CE 3.45Å; L56-M75 VanDerWaalsContact CD2-CE 3.45Å; L56-I79 HydrophobicContact CB-CD1 4.34Å; L56-I79 HydrophobicContact CD2-CD1 3.71Å; L56-L82 HydrophobicContact CB-CD1 4.47Å; L56-L82 HydrophobicContact CD2-CD1 3.91Å; L56-L82 HydrophobicContact CD2-CD2 4.04Å; L56-L82 HydrophobicContact CG-CD1 3.78Å
57K98.5Very high98Very high71 Ų7139.1 Ų39.131%0.30920%0.198SC..EExtended strand (participates in β ladder)trans-92.3-43.4-174.7-59-52.3-58.4173.90112.8E31 A32 N55 K83E31-K57 HydrophobicContact CB-CG 4.26Å; E31-K57 HydrophobicContact CG-CG 4.31Å; A32-K57 PolarHBondContact O-N 2.84Å; N55-K57 PolarHBondContact O-N 3.2Å; N55-K57 WeakPolarHBondContact OD1-CD 3.34Å; K57-K83 PolarHBondContact O-N 2.85Å
58I98.8Very high98.1Very high26 Ų2633.4 Ų33.413%0.13317%0.174CC..EExtended strand (participates in β ladder)trans-130.5134.3-173.9-61.3-62.2000109.9V33 I34 V60 K83 A85 I104V33-I58 WeakPolarHBondContact CA-O 3.45Å; V33-I58 HydrophobicContact CG2-CB 4.05Å; V33-I58 HydrophobicContact CG2-CG2 4.13Å; I34-I58 PolarHBondContact N-O 2.96Å; I58-V60 HydrophobicContact CG2-CB 4.04Å; I58-K83 WeakPolarHBondContact CA-O 3.21Å; I58-K83 HydrophobicContact CD1-CB 3.85Å; I58-A85 HydrophobicContact CG2-CB 3.84Å; I58-I104 HydrophobicContact CB-CG2 4.03Å; I58-I104 HydrophobicContact CG1-CG2 3.91Å; I58-I104 HydrophobicContact CG2-CD1 4.47Å; I58-I104 HydrophobicContact CG2-CG2 4.06Å
59A98.9Very high98.3Very high0 Ų030.4 Ų30.40%016%0.162CC..EExtended strand (participates in β ladder)trans-113.6109.9163.300000108.2I34 P37 T72 L82 K83 S84 A85I34-A59 HydrophobicContact CG2-CB 3.48Å; I34-A59 VanDerWaalsContact CG2-CB 3.48Å; I34-A59 CarbonylContact O-C 3.48Å; I34-A59 WeakPolarHBondContact O-CA 3.31Å; P37-A59 HydrophobicContact CG-CB 4.43Å; A59-T72 HydrophobicContact CB-CG2 3.79Å; A59-L82 HydrophobicContact CB-CD1 4.06Å; A59-L82 HydrophobicContact CB-CD2 4.19Å; A59-L82 HydrophobicContact CB-CG 4.39Å; A59-K83 PolarHBondContact N-O 2.88Å; A59-S84 CarbonylContact O-C 3.22Å; A59-S84 VanDerWaalsContact O-CA 3.31Å; A59-S84 WeakPolarHBondContact O-CA 3.34Å; A59-A85 PolarHBondContact O-N 2.64Å
60V98.9Very high98.3Very high0 Ų030.3 Ų30.30%016%0.161CC..EExtended strand (participates in β ladder)trans-111140.2-171.2590000110.7V33 I34 I35 D36 I58 A85 L98 I104 L126V33-V60 HydrophobicContact CG2-CG1 3.92Å; I34-V60 PolarHBondContact O-N 3.39Å; I35-V60 CarbonylContact C-O 3.58Å; I35-V60 VanDerWaalsContact CA-O 3.31Å; I35-V60 WeakPolarHBondContact CA-O 3.15Å; I35-V60 HydrophobicContact CB-CG1 4.23Å; I35-V60 HydrophobicContact CG1-CG1 3.78Å; I35-V60 HydrophobicContact CG2-CG1 4.31Å; D36-V60 PolarHBondContact N-O 3.02Å; I58-V60 HydrophobicContact CG2-CB 4.04Å; V60-A85 VanDerWaalsContact CA-O 3.29Å; V60-A85 WeakPolarHBondContact CA-O 3.39Å; V60-A85 HydrophobicContact CB-CB 4.09Å; V60-A85 HydrophobicContact CG2-CB 4.07Å; V60-L98 HydrophobicContact CG2-CD1 3.76Å; V60-I104 HydrophobicContact CB-CD1 4.15Å; V60-I104 HydrophobicContact CG1-CD1 4.23Å; V60-I104 HydrophobicContact CG2-CD1 3.96Å; V60-L126 HydrophobicContact CB-CD1 4.49Å; V60-L126 HydrophobicContact CG1-CD1 3.62Å; V60-L126 HydrophobicContact CG2-CD1 4Å
61N98.9Very high98.4Very high8 Ų823.7 Ų23.74%0.04313%0.132CC..  trans-103.8139.6166-67-77.2000110.6D36 H63 T70 T72 A85 I86D36-N61 WeakPolarHBondContact OD1-CA 3.42Å; N61-H63 VanDerWaalsContact C-N 3.27Å; N61-H63 WeakPolarHBondContact CB-O 3.45Å; N61-T70 PolarHBondContact ND2-OG1 2.94Å; N61-T70 PolarHBondContact OD1-OG1 2.96Å; N61-T72 VanDerWaalsContact ND2-CG2 3.33Å; N61-T72 WeakPolarHBondContact ND2-CG2 3.34Å; N61-A85 PolarHBondContact N-O 3.17Å; N61-I86 HydrophobicContact CB-CD1 3.92Å; N61-I86 HydrophobicContact CB-CG1 4.17Å
62T98.9Very high98.5Very high1 Ų117.6 Ų17.61%0.00610%0.103CC..SBendtrans-68.6-28.8173.554.80000112.1I35 D36 C123 I124 L126 G137I35-T62 HydrophobicContact CG2-CG2 3.86Å; D36-T62 PolarHBondContact OD1-N 3.23Å; D36-T62 PolarHBondContact OD1-OG1 3.36Å; D36-T62 WeakPolarHBondContact OD2-CB 3.49Å; D36-T62 WeakPolarHBondContact OD2-CG2 3.27Å; D36-T62 PolarHBondContact OD2-OG1 2.66Å; T62-C123 WeakPolarHBondContact O-CA 3.44Å; T62-I124 VanDerWaalsContact O-CG1 3.29Å; T62-I124 WeakPolarHBondContact O-CG1 3.33Å; T62-I124 PolarHBondContact O-N 2.94Å; T62-L126 HydrophobicContact CG2-CD1 4.49Å; T62-G137 WeakPolarHBondContact OG1-CA 3.31Å
63H98.9Very high98.5Very high1 Ų114.9 Ų14.91%0.0059%0.09CC..SBendtrans-163.9179.1175.365.5-69.1000111.2N61 H65 H119 C123 D138N61-H63 VanDerWaalsContact C-N 3.27Å; N61-H63 WeakPolarHBondContact CB-O 3.45Å; H63-H65 AromaticContact CE1-CE1 3.25Å; H63-H65 PolarHBondContact CE1-CE1 3.06Å; H63-H65 AromaticContact CE1-ND1 3.07Å; H63-H65 PolarHBondContact CE1-ND1 3.03Å; H63-H65 AromaticContact ND1-CE1 3.54Å; H63-H65 AromaticContact ND1-ND1 3.73Å; H63-H65 AromaticContact NE2-ND1 3.43Å; H63-H65 PolarHBondContact NE2-ND1 2.68Å; H63-H65 PolarHBondContact O-CD2 2.94Å; H63-H65 PolarHBondContact O-N 3.26Å; H63-H119 AromaticContact CD2-CD2 3.55Å; H63-H119 AromaticContact CD2-NE2 3.67Å; H63-H119 AromaticContact NE2-CD2 3.49Å; H63-H119 PolarHBondContact NE2-CD2 3.15Å; H63-H119 AromaticContact NE2-NE2 3.36Å; H63-H119 PolarHBondContact NE2-NE2 3.13Å; H63-C123 HydrophobicContact CB-CB 4.37Å; H63-C123 VanDerWaalsContact CB-SG 3.55Å; H63-D138 IonicContact CE1-OD2 3.6Å; H63-D138 IonicContact NE2-OD2 3.57Å
64C98.6Very high98.5Very high5 Ų514.9 Ų14.93%0.0348%0.078CC..  trans-79.2100.3170.6-174.60000109Q151 N228C64-Q151 PolarHBondContact O-NE2 3.09Å; C64-N228 VanDerWaalsContact SG-CB 3.54Å
65H98.7Very high98.5Very high1 Ų114.1 Ų14.11%0.0057%0.074CC..  trans-65.5151-175.8-61.8-81.7000112.6D36 H63 H68 N228D36-H65 VanDerWaalsContact CG-NE2 3.26Å; D36-H65 IonicContact OD1-CE1 2.97Å; D36-H65 PolarHBondContact OD1-CE1 3.11Å; D36-H65 IonicContact OD1-NE2 3.66Å; D36-H65 PolarHBondContact OD1-NE2 3.28Å; D36-H65 IonicContact OD2-CE1 3.7Å; D36-H65 IonicContact OD2-NE2 3.67Å; H63-H65 AromaticContact CE1-CE1 3.25Å; H63-H65 PolarHBondContact CE1-CE1 3.06Å; H63-H65 AromaticContact CE1-ND1 3.07Å; H63-H65 PolarHBondContact CE1-ND1 3.03Å; H63-H65 AromaticContact ND1-CE1 3.54Å; H63-H65 AromaticContact ND1-ND1 3.73Å; H63-H65 AromaticContact NE2-ND1 3.43Å; H63-H65 PolarHBondContact NE2-ND1 2.68Å; H63-H65 PolarHBondContact O-CD2 2.94Å; H63-H65 PolarHBondContact O-N 3.26Å; H65-H68 AromaticContact CD2-CE1 3.54Å; H65-H68 AromaticContact CD2-NE2 3.48Å; H65-H68 PolarHBondContact CD2-NE2 2.8Å; H65-H68 AromaticContact CE1-CE1 3.74Å; H65-H68 AromaticContact CG-CE1 3.19Å; H65-H68 AromaticContact CG-ND1 3.99Å; H65-H68 AromaticContact CG-NE2 3.56Å; H65-H68 AromaticContact ND1-CE1 3.35Å; H65-H68 PolarHBondContact ND1-CE1 2.88Å; H65-H68 VanDerWaalsContact ND1-CE1 3.35Å; H65-H68 AromaticContact NE2-CE1 3.87Å; H65-H68 AromaticContact NE2-NE2 3.96Å; H65-N228 PolarHBondContact O-ND2 2.75Å
66A98.3Very high98.5Very high7 Ų713.5 Ų13.56%0.0587%0.068CC..SBendtrans-115.8-8.6179.800000113.9Q151 K220 I221 V225A66-Q151 VanDerWaalsContact CB-OE1 3.27Å; A66-K220 CarbonylContact O-C 3.35Å; A66-K220 VanDerWaalsContact O-C 3.22Å; A66-I221 HydrophobicContact CB-CB 4.17Å; A66-I221 HydrophobicContact CB-CD1 4.14Å; A66-I221 HydrophobicContact CB-CG1 3.79Å; A66-I221 VanDerWaalsContact O-CA 3.25Å; A66-I221 WeakPolarHBondContact O-CA 3.29Å; A66-I221 PolarHBondContact O-N 2.9Å; A66-I221 VanDerWaalsContact O-N 3.09Å; A66-V225 HydrophobicContact CB-CG2 3.94Å
67D98Very high98.4Very high32 Ų3220.9 Ų20.917%0.17110%0.1CC..SBendtrans-104.6-22.5-174.458.4-74000112.3S17 T19 H179 K220S17-D67 VanDerWaalsContact CB-OD2 3.32Å; S17-D67 WeakPolarHBondContact CB-OD2 3.46Å; T19-D67 PolarHBondContact OG1-OD2 3.12Å; D67-H179 IonicContact OD1-CE1 3.94Å; D67-H179 IonicContact OD1-NE2 2.74Å; D67-H179 IonicContact OD2-CD2 2.69Å; D67-H179 IonicContact OD2-CE1 3.07Å; D67-H179 IonicContact OD2-NE2 2.89Å; D67-H179 PolarHBondContact OD2-NE2 3.35Å; D67-K220 WeakPolarHBondContact O-CD 3.47Å
68H98.4Very high98.4Very high1 Ų121.3 Ų21.31%0.00510%0.103CC..SBendtrans-144.8163.4176.768.9-89.6000112.5T19 V38 H65 A224 N228T19-H68 PolarHBondContact OG1-ND1 2.94Å; V38-H68 HydrophobicContact CG1-CB 3.95Å; H65-H68 AromaticContact CD2-CE1 3.54Å; H65-H68 AromaticContact CD2-NE2 3.48Å; H65-H68 PolarHBondContact CD2-NE2 2.8Å; H65-H68 AromaticContact CE1-CE1 3.74Å; H65-H68 AromaticContact CG-CE1 3.19Å; H65-H68 AromaticContact CG-ND1 3.99Å; H65-H68 AromaticContact CG-NE2 3.56Å; H65-H68 AromaticContact ND1-CE1 3.35Å; H65-H68 PolarHBondContact ND1-CE1 2.88Å; H65-H68 VanDerWaalsContact ND1-CE1 3.35Å; H65-H68 AromaticContact NE2-CE1 3.87Å; H65-H68 AromaticContact NE2-NE2 3.96Å; H68-A224 WeakPolarHBondContact O-CB 3.47Å; H68-N228 PolarHBondContact O-ND2 2.65Å
69V98.6Very high98.3Very high11 Ų1121.2 Ų21.27%0.06710%0.102CC..  trans-89.7130.2171.1178.10000108.9K39 A227 N228K39-V69 HydrophobicContact CB-CB 4.05Å; K39-V69 HydrophobicContact CB-CG1 4.13Å; K39-V69 VanDerWaalsContact CB-O 3.22Å; K39-V69 WeakPolarHBondContact CB-O 3.37Å; K39-V69 HydrophobicContact CD-CB 4.04Å; K39-V69 HydrophobicContact CD-CG1 3.76Å; K39-V69 PolarHBondContact N-O 2.8Å; V69-A227 HydrophobicContact CB-CB 4.41Å; V69-A227 HydrophobicContact CG1-CB 3.77Å; V69-A227 HydrophobicContact CG2-CB 3.83Å; V69-N228 WeakPolarHBondContact CA-OD1 3.45Å
70T98.8Very high98.2Very high3 Ų330.5 Ų30.52%0.01815%0.145CC..BIsolated β-bridgetrans-62.1139.5179.1-173.80000111.6P37 N61 T72 N228P37-T70 CarbonylContact O-C 3.48Å; P37-T70 WeakPolarHBondContact O-CA 3.43Å; N61-T70 PolarHBondContact ND2-OG1 2.94Å; N61-T70 PolarHBondContact OD1-OG1 2.96Å; T70-T72 VanDerWaalsContact C-N 3.3Å; T70-T72 WeakPolarHBondContact CG2-OG1 3.34Å; T70-T72 WeakPolarHBondContact OG1-CG2 3.47Å; T70-T72 PolarHBondContact OG1-N 2.93Å; T70-T72 PolarHBondContact OG1-OG1 2.98Å; T70-N228 WeakPolarHBondContact CG2-OD1 3.39Å; T70-N228 PolarHBondContact N-OD1 2.95Å
71G98.6Very high98.1Very high0 Ų033 Ų330%017%0.172CC..SBendtrans-79.8-9.2174.900000114.1P37 G73 L74 M75P37-G71 PolarHBondContact O-N 3.48Å; G71-G73 PolarHBondContact O-N 3.09Å; G71-L74 PolarHBondContact O-N 2.86Å; G71-L74 VanDerWaalsContact O-N 3.12Å; G71-M75 WeakPolarHBondContact O-CG 3.28Å; G71-M75 PolarHBondContact O-N 2.86Å
72T98.4Very high98.1Very high1 Ų133.1 Ų33.11%0.00617%0.172CC..Hα-helixtrans-55-47.3-171.251.60000113.4P37 A59 N61 T70 L74 M75 K76 C231P37-T72 HydrophobicContact CG-CG2 3.66Å; A59-T72 HydrophobicContact CB-CG2 3.79Å; N61-T72 VanDerWaalsContact ND2-CG2 3.33Å; N61-T72 WeakPolarHBondContact ND2-CG2 3.34Å; T70-T72 VanDerWaalsContact C-N 3.3Å; T70-T72 WeakPolarHBondContact CG2-OG1 3.34Å; T70-T72 WeakPolarHBondContact OG1-CG2 3.47Å; T70-T72 PolarHBondContact OG1-N 2.93Å; T70-T72 PolarHBondContact OG1-OG1 2.98Å; T72-L74 PolarHBondContact O-N 3.09Å; T72-M75 PolarHBondContact O-N 3.18Å; T72-K76 WeakPolarHBondContact O-CG 3.31Å; T72-K76 PolarHBondContact O-N 2.8Å; T72-K76 VanDerWaalsContact O-N 3.07Å; T72-C231 PolarHBondContact OG1-SG 2.87Å; T72-C231 VanDerWaalsContact OG1-SG 3.38Å
73G97.8Very high98.1Very high2 Ų238.4 Ų38.42%0.02120%0.195CC..Hα-helixtrans-62.8-38.8178.700000113.8G71 C231G71-G73 PolarHBondContact O-N 3.09Å; G73-C231 WeakPolarHBondContact CA-O 3.38Å; G73-C231 PolarHBondContact N-O 3.13Å
74L97.9Very high98.1Very high50 Ų5038.4 Ų38.426%0.26220%0.195SC..Hα-helixtrans-72.4-42.2176.6-78.6167.6000112K39 V42 G71 T72 K76 K77 Q78K39-L74 HydrophobicContact CB-CD1 4.35Å; K39-L74 HydrophobicContact CD-CD1 3.99Å; K39-L74 HydrophobicContact CG-CD1 3.61Å; V42-L74 HydrophobicContact CG1-CB 4.21Å; V42-L74 HydrophobicContact CG2-CB 4.07Å; G71-L74 PolarHBondContact O-N 2.86Å; G71-L74 VanDerWaalsContact O-N 3.12Å; T72-L74 PolarHBondContact O-N 3.09Å; L74-K76 PolarHBondContact O-N 3.01Å; L74-K77 WeakPolarHBondContact O-CB 3.34Å; L74-K77 PolarHBondContact O-N 3.38Å; L74-Q78 PolarHBondContact O-N 2.76Å
75M98.2Very high98.1Very high0 Ų038.2 Ų38.20%019%0.194CC..Hα-helixtrans-58.1-39.6175.9-69.7-174.584.500111.4I34 P37 V42 D45 V46 L56 G71 T72 K77 Q78 I79 L82I34-M75 HydrophobicContact CD1-CE 3.97Å; I34-M75 HydrophobicContact CD1-SD 4.32Å; I34-M75 HydrophobicContact CG2-CE 4.13Å; I34-M75 HydrophobicContact CG2-SD 4.1Å; P37-M75 HydrophobicContact CB-SD 3.69Å; P37-M75 HydrophobicContact CG-SD 4.04Å; V42-M75 HydrophobicContact CB-CG 4.4Å; V42-M75 HydrophobicContact CG1-CG 3.81Å; V42-M75 HydrophobicContact CG2-CG 3.94Å; D45-M75 HydrophobicContact CB-CE 4.27Å; V46-M75 HydrophobicContact CG2-CE 4.2Å; V46-M75 HydrophobicContact CG2-CG 4.38Å; L56-M75 HydrophobicContact CD2-CE 3.45Å; L56-M75 VanDerWaalsContact CD2-CE 3.45Å; G71-M75 WeakPolarHBondContact O-CG 3.28Å; G71-M75 PolarHBondContact O-N 2.86Å; T72-M75 PolarHBondContact O-N 3.18Å; M75-K77 PolarHBondContact O-N 2.77Å; M75-Q78 CarbonylContact O-C 3.52Å; M75-Q78 PolarHBondContact O-N 2.56Å; M75-I79 HydrophobicContact CE-CD1 4.19Å; M75-I79 PolarHBondContact O-N 3Å; M75-L82 HydrophobicContact CB-CD2 3.53Å
76K97.8Very high98.1Very high62 Ų6238.5 Ų38.527%0.2720%0.196SC..Hα-helixtrans-60.2-30175.7-75.1174.156.9175.20113.7T72 L74 Q78 L82 D95T72-K76 WeakPolarHBondContact O-CG 3.31Å; T72-K76 PolarHBondContact O-N 2.8Å; T72-K76 VanDerWaalsContact O-N 3.07Å; L74-K76 PolarHBondContact O-N 3.01Å; K76-Q78 VanDerWaalsContact C-N 3.31Å; K76-L82 HydrophobicContact CG-CB 4.47Å; K76-L82 HydrophobicContact CG-CD2 4.32Å; K76-L82 HydrophobicContact CG-CG 4.21Å; K76-D95 WeakPolarHBondContact CD-OD2 3.25Å; K76-D95 WeakPolarHBondContact CE-OD2 3.44Å; K76-D95 IonicContact NZ-OD1 2.76Å; K76-D95 PolarHBondContact NZ-OD1 2.88Å; K76-D95 IonicContact NZ-OD2 3.94Å; K76-D95 PolarHBondContact NZ-OD2 3.12Å
77K96.9Very high98.1Very high157 Ų15738.2 Ų38.268%0.68319%0.193SC*.Hα-helixtrans-74.4-23.3174.5-64.6-180-179.9179.70112.4L74 M75L74-K77 WeakPolarHBondContact O-CB 3.34Å; L74-K77 PolarHBondContact O-N 3.38Å; M75-K77 PolarHBondContact O-N 2.77Å
78Q97.2Very high98.1Very high80 Ų8041.7 Ų41.737%0.37421%0.207SC..Hα-helixtrans-101.9-20.4-175.9-60.3-166.421.500114.1D43 V46 L74 M75 K76D43-Q78 PolarHBondContact OD1-NE2 3.23Å; V46-Q78 HydrophobicContact CG2-CB 4.33Å; L74-Q78 PolarHBondContact O-N 2.76Å; M75-Q78 CarbonylContact O-C 3.52Å; M75-Q78 PolarHBondContact O-N 2.56Å; K76-Q78 VanDerWaalsContact C-N 3.31Å
79I97.4Very high98.1Very high24 Ų2445.9 Ų45.912%0.12323%0.226CC..SBendtrans-124.6110.1-176.8-59.6176.5000108.8V46 V49 L56 M75 G81 L82V46-I79 HydrophobicContact CG1-CD1 4.5Å; V46-I79 HydrophobicContact CG1-CG1 4.41Å; V46-I79 HydrophobicContact CG2-CD1 3.99Å; V46-I79 HydrophobicContact CG2-CG1 4.34Å; V49-I79 HydrophobicContact CG1-CD1 4.36Å; L56-I79 HydrophobicContact CB-CD1 4.34Å; L56-I79 HydrophobicContact CD2-CD1 3.71Å; M75-I79 HydrophobicContact CE-CD1 4.19Å; M75-I79 PolarHBondContact O-N 3Å; I79-G81 PolarHBondContact O-N 2.86Å; I79-L82 HydrophobicContact CB-CB 4.07Å; I79-L82 HydrophobicContact CB-CD2 4.23Å; I79-L82 HydrophobicContact CD1-CD2 4.4Å; I79-L82 HydrophobicContact CG2-CB 3.95Å; I79-L82 WeakPolarHBondContact O-CB 3.42Å; I79-L82 PolarHBondContact O-N 2.76Å
80E96.3Very high98.1Very high194 Ų19446.1 Ų46.191%0.90723%0.228SC*.THydrogen-bonded Turntrans-62.6133.6179-171.8177.1179.200111.5L82E80-L82 PolarHBondContact O-N 2.85Å
81G97.1Very high98Very high54 Ų5449 Ų4956%0.55726%0.259SS*.THydrogen-bonded Turntrans75.21.1177.300000115.5I79I79-G81 PolarHBondContact O-N 2.86Å
82L98.5Very high97.9Very high9 Ų949.2 Ų49.25%0.04726%0.261CS..  trans-64.2134.4169.4178.561.6000110L56 A59 M75 K76 I79 E80L56-L82 HydrophobicContact CB-CD1 4.47Å; L56-L82 HydrophobicContact CD2-CD1 3.91Å; L56-L82 HydrophobicContact CD2-CD2 4.04Å; L56-L82 HydrophobicContact CG-CD1 3.78Å; A59-L82 HydrophobicContact CB-CD1 4.06Å; A59-L82 HydrophobicContact CB-CD2 4.19Å; A59-L82 HydrophobicContact CB-CG 4.39Å; M75-L82 HydrophobicContact CB-CD2 3.53Å; K76-L82 HydrophobicContact CG-CB 4.47Å; K76-L82 HydrophobicContact CG-CD2 4.32Å; K76-L82 HydrophobicContact CG-CG 4.21Å; I79-L82 HydrophobicContact CB-CB 4.07Å; I79-L82 HydrophobicContact CB-CD2 4.23Å; I79-L82 HydrophobicContact CD1-CD2 4.4Å; I79-L82 HydrophobicContact CG2-CB 3.95Å; I79-L82 WeakPolarHBondContact O-CB 3.42Å; I79-L82 PolarHBondContact O-N 2.76Å; E80-L82 PolarHBondContact O-N 2.85Å
83K98.8Very high97.9Very high113 Ų11352.6 Ų52.649%0.49128%0.284SS..EExtended strand (participates in β ladder)trans-111139.4172.3-61.4-178.5178.6-176.70111.3K57 I58 A59 D95 V96K57-K83 PolarHBondContact O-N 2.85Å; I58-K83 WeakPolarHBondContact CA-O 3.21Å; I58-K83 HydrophobicContact CD1-CB 3.85Å; A59-K83 PolarHBondContact N-O 2.88Å; K83-D95 VanDerWaalsContact CA-OD2 3.31Å; K83-D95 WeakPolarHBondContact CA-OD2 3.45Å; K83-D95 HydrophobicContact CB-CB 3.98Å; K83-D95 HydrophobicContact CG-CB 4.33Å; K83-V96 HydrophobicContact CB-CG2 4.38Å; K83-V96 HydrophobicContact CD-CG2 4.18Å
84S98.8Very high97.9Very high1 Ų153.7 Ų53.71%0.00729%0.293CS..EExtended strand (participates in β ladder)trans-81.6143.8167.758.80000110.7A59 A94 D95 V96 C231A59-S84 CarbonylContact O-C 3.22Å; A59-S84 VanDerWaalsContact O-CA 3.31Å; A59-S84 WeakPolarHBondContact O-CA 3.34Å; S84-A94 WeakPolarHBondContact OG-CA 3.36Å; S84-D95 PolarHBondContact N-OD2 2.92Å; S84-D95 PolarHBondContact O-N 3.06Å; S84-D95 VanDerWaalsContact O-N 3.15Å; S84-D95 PolarHBondContact OG-N 3.25Å; S84-D95 PolarHBondContact OG-OD2 2.78Å; S84-V96 PolarHBondContact O-N 3.38Å; S84-C231 VanDerWaalsContact CB-SG 3.51Å; S84-C231 PolarHBondContact OG-SG 2.81Å
85A98.9Very high97.9Very high1 Ų155.2 Ų55.21%0.00830%0.301CS..EExtended strand (participates in β ladder)trans-134.2142.7175.800000111.7I58 A59 V60 N61 V96 L98I58-A85 HydrophobicContact CG2-CB 3.84Å; A59-A85 PolarHBondContact O-N 2.64Å; V60-A85 VanDerWaalsContact CA-O 3.29Å; V60-A85 WeakPolarHBondContact CA-O 3.39Å; V60-A85 HydrophobicContact CB-CB 4.09Å; V60-A85 HydrophobicContact CG2-CB 4.07Å; N61-A85 PolarHBondContact N-O 3.17Å; A85-V96 VanDerWaalsContact CA-O 3.3Å; A85-V96 WeakPolarHBondContact CA-O 3.46Å; A85-V96 HydrophobicContact CB-CB 3.99Å; A85-L98 HydrophobicContact CB-CD1 3.95Å; A85-L98 HydrophobicContact CB-CG 4.29Å
86I98.9Very high97.9Very high7 Ų757.5 Ų57.54%0.03632%0.315CS..EExtended strand (participates in β ladder)trans-156.3163.6173.6-159.3163.8000109.5N61 A92 A94 V96 Q97 L98N61-I86 HydrophobicContact CB-CD1 3.92Å; N61-I86 HydrophobicContact CB-CG1 4.17Å; I86-A92 HydrophobicContact CD1-CB 3.96Å; I86-A92 HydrophobicContact CG2-CB 4.23Å; I86-A94 HydrophobicContact CB-CB 4.32Å; I86-A94 HydrophobicContact CG2-CB 3.65Å; I86-V96 PolarHBondContact N-O 3.3Å; I86-V96 VanDerWaalsContact N-O 3.12Å; I86-Q97 CarbonylContact O-C 3.57Å; I86-Q97 WeakPolarHBondContact O-CA 3.39Å; I86-L98 PolarHBondContact O-N 3.4Å
87S98.8Very high98Very high1 Ų158.2 Ų58.21%0.00732%0.32CS..EExtended strand (participates in β ladder)trans-60.5138.6175177.20000112.5H89 S90 Q97 G122S87-H89 PolarHBondContact O-N 3.3Å; S87-H89 VanDerWaalsContact O-N 3.12Å; S87-H89 PolarHBondContact OG-N 2.99Å; S87-H89 VanDerWaalsContact OG-N 3.16Å; S87-S90 VanDerWaalsContact O-CB 3.29Å; S87-S90 WeakPolarHBondContact O-CB 3.32Å; S87-S90 PolarHBondContact O-N 3.32Å; S87-S90 PolarHBondContact O-OG 2.78Å; S87-Q97 PolarHBondContact O-OE1 2.94Å; S87-G122 WeakPolarHBondContact CB-O 3.39Å
88K98.6Very high98.1Very high104 Ų10451 Ų5145%0.45229%0.289SS..G310 helixtrans-58.7-22171.274.2179.9174.8-159.60113.9Q97 L98 S99K88-Q97 HydrophobicContact CB-CB 4.09Å; K88-L98 PolarHBondContact N-O 3.45Å; K88-S99 VanDerWaalsContact CD-OG 3.28Å; K88-S99 WeakPolarHBondContact CD-OG 3.49Å; K88-S99 VanDerWaalsContact CE-OG 3.28Å; K88-S99 WeakPolarHBondContact CE-OG 3.38Å; K88-S99 PolarHBondContact NZ-OG 3.48Å
89H98.4Very high98.2Very high90 Ų9048.5 Ų48.542%0.41728%0.279SS..G310 helixtrans-88.3-3.4-180-63.9-64.2000113.2S87 G91 E115 D121S87-H89 PolarHBondContact O-N 3.3Å; S87-H89 VanDerWaalsContact O-N 3.12Å; S87-H89 PolarHBondContact OG-N 2.99Å; S87-H89 VanDerWaalsContact OG-N 3.16Å; H89-G91 VanDerWaalsContact C-N 3.33Å; H89-E115 IonicContact CD2-OE1 3.71Å; H89-E115 IonicContact CD2-OE2 2.6Å; H89-E115 IonicContact NE2-OE1 2.69Å; H89-D121 WeakPolarHBondContact CB-O 3.35Å
90S97.8Very high98.2Very high16 Ų1651.3 Ų51.311%0.11229%0.292CS..G310 helixtrans-76.2-18.6179.468.30000114.3S87 A92S87-S90 VanDerWaalsContact O-CB 3.29Å; S87-S90 WeakPolarHBondContact O-CB 3.32Å; S87-S90 PolarHBondContact O-N 3.32Å; S87-S90 PolarHBondContact O-OG 2.78Å; S90-A92 PolarHBondContact O-N 3.1Å; S90-A92 WeakPolarHBondContact OG-CB 3.44Å; S90-A92 PolarHBondContact OG-N 3.39Å; S90-A92 VanDerWaalsContact OG-N 3.16Å
91G96.6Very high98.3Very high64 Ų6444 Ų4466%0.6627%0.269SS*.  trans70.6-1-169.900000114.4H89H89-G91 VanDerWaalsContact C-N 3.33Å
92A97.7Very high98.4Very high4 Ų444.6 Ų44.63%0.03326%0.259CS..  trans-88.9148.3-178.300000112.5I86 S90 Q97 L229I86-A92 HydrophobicContact CD1-CB 3.96Å; I86-A92 HydrophobicContact CG2-CB 4.23Å; S90-A92 PolarHBondContact O-N 3.1Å; S90-A92 WeakPolarHBondContact OG-CB 3.44Å; S90-A92 PolarHBondContact OG-N 3.39Å; S90-A92 VanDerWaalsContact OG-N 3.16Å; A92-Q97 PolarHBondContact O-NE2 3.31Å; A92-L229 WeakPolarHBondContact CA-O 3.23Å; A92-L229 HydrophobicContact CB-CD2 4.21Å
93S96.9Very high98.4Very high71 Ų7150.9 Ų50.950%0.49729%0.286SS..  trans-75.8138.3173.3-60.30000111.5L229 C231S93-L229 PolarHBondContact N-O 3.3Å; S93-C231 WeakPolarHBondContact O-CB 3.44Å
94A98.3Very high98.4Very high25 Ų2546 Ų4621%0.20727%0.265CS..  trans-159.1163.1172.400000109.7S84 I86 V96S84-A94 WeakPolarHBondContact OG-CA 3.36Å; I86-A94 HydrophobicContact CB-CB 4.32Å; I86-A94 HydrophobicContact CG2-CB 3.65Å; A94-V96 VanDerWaalsContact C-N 3.25Å; A94-V96 PolarHBondContact O-N 3.07Å
95D98.6Very high98.4Very high83 Ų8350 Ų5044%0.44429%0.29SS..SBendtrans-68-28.9176.2-54.6-50.3000112.2K76 K83 S84K76-D95 WeakPolarHBondContact CD-OD2 3.25Å; K76-D95 WeakPolarHBondContact CE-OD2 3.44Å; K76-D95 IonicContact NZ-OD1 2.76Å; K76-D95 PolarHBondContact NZ-OD1 2.88Å; K76-D95 IonicContact NZ-OD2 3.94Å; K76-D95 PolarHBondContact NZ-OD2 3.12Å; K83-D95 VanDerWaalsContact CA-OD2 3.31Å; K83-D95 WeakPolarHBondContact CA-OD2 3.45Å; K83-D95 HydrophobicContact CB-CB 3.98Å; K83-D95 HydrophobicContact CG-CB 4.33Å; S84-D95 PolarHBondContact N-OD2 2.92Å; S84-D95 PolarHBondContact O-N 3.06Å; S84-D95 VanDerWaalsContact O-N 3.15Å; S84-D95 PolarHBondContact OG-N 3.25Å; S84-D95 PolarHBondContact OG-OD2 2.78Å
96V98.7Very high98.4Very high48 Ų4850 Ų5029%0.29129%0.29SS..EExtended strand (participates in β ladder)trans-127.7123.1179.1-175.50000109.7K83 S84 A85 I86 A94 L98K83-V96 HydrophobicContact CB-CG2 4.38Å; K83-V96 HydrophobicContact CD-CG2 4.18Å; S84-V96 PolarHBondContact O-N 3.38Å; A85-V96 VanDerWaalsContact CA-O 3.3Å; A85-V96 WeakPolarHBondContact CA-O 3.46Å; A85-V96 HydrophobicContact CB-CB 3.99Å; I86-V96 PolarHBondContact N-O 3.3Å; I86-V96 VanDerWaalsContact N-O 3.12Å; A94-V96 VanDerWaalsContact C-N 3.25Å; A94-V96 PolarHBondContact O-N 3.07Å; V96-L98 HydrophobicContact CG1-CD2 3.96Å; V96-L98 HydrophobicContact CG1-CG 4.5Å
97Q98.6Very high98.3Very high77 Ų7750.7 Ų50.736%0.3630%0.299SS..EExtended strand (participates in β ladder)trans-100.2115.8174.4-65.2-68.5-29.200109I86 S87 K88 A92I86-Q97 CarbonylContact O-C 3.57Å; I86-Q97 WeakPolarHBondContact O-CA 3.39Å; S87-Q97 PolarHBondContact O-OE1 2.94Å; K88-Q97 HydrophobicContact CB-CB 4.09Å; A92-Q97 PolarHBondContact O-NE2 3.31Å
98L98.8Very high98.2Very high6 Ų656 Ų563%0.03132%0.322CS..EExtended strand (participates in β ladder)trans-91.8148.3-173.3-61.5168.8000111.9V60 A85 I86 K88 V96 D102 I104 V113 I124V60-L98 HydrophobicContact CG2-CD1 3.76Å; A85-L98 HydrophobicContact CB-CD1 3.95Å; A85-L98 HydrophobicContact CB-CG 4.29Å; I86-L98 PolarHBondContact O-N 3.4Å; K88-L98 PolarHBondContact N-O 3.45Å; V96-L98 HydrophobicContact CG1-CD2 3.96Å; V96-L98 HydrophobicContact CG1-CG 4.5Å; L98-D102 HydrophobicContact CD2-CB 4.31Å; L98-I104 HydrophobicContact CD1-CD1 3.9Å; L98-I104 HydrophobicContact CD2-CD1 4.4Å; L98-I104 HydrophobicContact CD2-CG1 4.19Å; L98-V113 HydrophobicContact CB-CG1 4.43Å; L98-V113 HydrophobicContact CB-CG2 4.19Å; L98-V113 HydrophobicContact CD1-CG2 4.09Å; L98-V113 HydrophobicContact CD2-CG2 4.19Å; L98-V113 HydrophobicContact CG-CG2 4.39Å; L98-I124 HydrophobicContact CD1-CD1 3.84Å
99S98.8Very high98.2Very high26 Ų2652 Ų5218%0.18230%0.304CS..  trans-129166.3174.1-530000111.7K88 G101 D102 V113K88-S99 VanDerWaalsContact CD-OG 3.28Å; K88-S99 WeakPolarHBondContact CD-OG 3.49Å; K88-S99 VanDerWaalsContact CE-OG 3.28Å; K88-S99 WeakPolarHBondContact CE-OG 3.38Å; K88-S99 PolarHBondContact NZ-OG 3.48Å; S99-G101 PolarHBondContact O-N 3.34Å; S99-D102 PolarHBondContact N-OD2 2.89Å; S99-D102 WeakPolarHBondContact O-CB 3.33Å; S99-D102 PolarHBondContact O-N 2.87Å; S99-D102 VanDerWaalsContact O-N 3.13Å; S99-V113 WeakPolarHBondContact O-CB 3.07Å; S99-V113 VanDerWaalsContact O-CG1 3.31Å; S99-V113 WeakPolarHBondContact O-CG1 3.32Å
100E98.7Very high98.2Very high84 Ų8448.9 Ų48.939%0.39329%0.293SS..THydrogen-bonded Turntrans-43.1127168.4-18067-169.400112.3D102 R114 E115E100-D102 VanDerWaalsContact C-N 3.3Å; E100-D102 PolarHBondContact O-N 3.02Å; E100-R114 IonicContact OE1-CZ 3.46Å; E100-R114 IonicContact OE1-NE 3.9Å; E100-R114 PolarHBondContact OE1-NE 2.75Å; E100-R114 IonicContact OE1-NH2 3.76Å; E100-R114 VanDerWaalsContact OE2-CA 3.23Å; E100-R114 WeakPolarHBondContact OE2-CA 3.32Å; E100-R114 IonicContact OE2-NE 3.43Å; E100-E115 HydrophobicContact CB-CG 3.99Å; E100-E115 PolarHBondContact N-OE1 2.71Å; E100-E115 PolarHBondContact OE2-N 3.26Å
101G98.7Very high98.2Very high41 Ų4148.1 Ų48.142%0.42329%0.287SS..THydrogen-bonded Turntrans84-8.9175.200000115.6S99 V113S99-G101 PolarHBondContact O-N 3.34Å; G101-V113 PolarHBondContact N-O 2.69Å
102D98.9Very high98.3Very high66 Ų6647.1 Ų47.135%0.35327%0.266SS..  trans-59.3152.4174.5-76.6-20.7000111.4L98 S99 E100 I112 V113L98-D102 HydrophobicContact CD2-CB 4.31Å; S99-D102 PolarHBondContact N-OD2 2.89Å; S99-D102 WeakPolarHBondContact O-CB 3.33Å; S99-D102 PolarHBondContact O-N 2.87Å; S99-D102 VanDerWaalsContact O-N 3.13Å; E100-D102 VanDerWaalsContact C-N 3.3Å; E100-D102 PolarHBondContact O-N 3.02Å; D102-I112 WeakPolarHBondContact O-CA 3.38Å; D102-V113 HydrophobicContact CB-CB 4.33Å; D102-V113 HydrophobicContact CB-CG2 4.09Å; D102-V113 PolarHBondContact O-N 2.79Å
103K98.8Very high98.4Very high140 Ų14046.9 Ų46.961%0.60927%0.265SS*.EExtended strand (participates in β ladder)trans-120127.1-178.6-63.5-175.8-177.3177.40111.5L111 I112K103-L111 CarbonylContact C-O 3.6Å; K103-L111 WeakPolarHBondContact CA-O 3.36Å; K103-I112 HydrophobicContact CG-CG1 4.35Å
104I98.8Very high98.5Very high10 Ų1047 Ų475%0.05125%0.254CS..EExtended strand (participates in β ladder)trans-97.299.5167.5-56.2171.3000107.6V33 I58 V60 L98 C110 L111 L126V33-I104 HydrophobicContact CG2-CG2 4.12Å; I58-I104 HydrophobicContact CB-CG2 4.03Å; I58-I104 HydrophobicContact CG1-CG2 3.91Å; I58-I104 HydrophobicContact CG2-CD1 4.47Å; I58-I104 HydrophobicContact CG2-CG2 4.06Å; V60-I104 HydrophobicContact CB-CD1 4.15Å; V60-I104 HydrophobicContact CG1-CD1 4.23Å; V60-I104 HydrophobicContact CG2-CD1 3.96Å; L98-I104 HydrophobicContact CD1-CD1 3.9Å; L98-I104 HydrophobicContact CD2-CD1 4.4Å; L98-I104 HydrophobicContact CD2-CG1 4.19Å; I104-C110 CarbonylContact O-C 3.55Å; I104-C110 WeakPolarHBondContact O-CA 3.29Å; I104-L111 HydrophobicContact CB-CB 4.3Å; I104-L111 PolarHBondContact N-O 3.47Å; I104-L111 PolarHBondContact O-N 2.99Å; I104-L126 HydrophobicContact CD1-CD2 4.12Å
105T98.5Very high98.5Very high87 Ų8748.2 Ų48.253%0.53426%0.256SS..EExtended strand (participates in β ladder)trans-87.4141.3-179-54.70000111.5H109T105-H109 WeakPolarHBondContact CA-O 3.15Å; T105-H109 WeakPolarHBondContact CG2-O 3.46Å
106F98.2Very high98.5Very high1 Ų144.3 Ų44.30%0.00424%0.235CC..EExtended strand (participates in β ladder)trans-147.5108.5172.957.1-77.6000108.5P7 L24 E31 V33 K108 H109 L111 L128P7-F106 HydrophobicContact CB-CE2 4.21Å; L24-F106 HydrophobicContact CB-CE2 3.87Å; L24-F106 HydrophobicContact CB-CZ 3.94Å; L24-F106 HydrophobicContact CD2-CZ 4.11Å; E31-F106 HydrophobicContact CB-CB 4.18Å; V33-F106 HydrophobicContact CG1-CD1 3.83Å; V33-F106 HydrophobicContact CG1-CE1 3.91Å; V33-F106 HydrophobicContact CG1-CG 4.2Å; V33-F106 HydrophobicContact CG1-CZ 4.29Å; F106-K108 PolarHBondContact O-N 3.19Å; F106-H109 HydrophobicContact CD1-CB 4.32Å; F106-H109 HydrophobicContact CD2-CB 3.91Å; F106-H109 HydrophobicContact CE1-CB 3.84Å; F106-H109 HydrophobicContact CE2-CB 3.41Å; F106-H109 VanDerWaalsContact CE2-CB 3.41Å; F106-H109 AromaticContact CE2-CG 3.96Å; F106-H109 HydrophobicContact CG-CB 4.35Å; F106-H109 HydrophobicContact CZ-CB 3.37Å; F106-H109 PolarHBondContact N-O 3.41Å; F106-H109 PolarHBondContact O-N 3.46Å; F106-H109 VanDerWaalsContact O-N 3.09Å; F106-L111 HydrophobicContact CE1-CG 4.08Å; F106-L128 HydrophobicContact CZ-CD1 3.99Å
107G97.1Very high98.5Very high21 Ų2143 Ų4322%0.21623%0.228CC..THydrogen-bonded Turntrans57-128.2-169.700000112.3T29 E31 H109T29-G107 WeakPolarHBondContact OG1-CA 3.4Å; E31-G107 WeakPolarHBondContact OE2-CA 3.22Å; E31-G107 PolarHBondContact OE2-N 3.44Å; G107-H109 VanDerWaalsContact C-N 3.29Å
108K96.8Very high98.5Very high112 Ų11239.4 Ų39.449%0.48721%0.211SC..THydrogen-bonded Turntrans-83.2-3177.775.5-151.7171-169.30113.7E5 D26 D28 F106E5-K108 IonicContact OE2-NZ 3.73Å; E5-K108 PolarHBondContact OE2-NZ 3.19Å; D26-K108 VanDerWaalsContact OD2-CG 3.26Å; D26-K108 WeakPolarHBondContact OD2-CG 3.42Å; D26-K108 PolarHBondContact OD2-N 3.33Å; D28-K108 IonicContact OD2-NZ 3.77Å; D28-K108 PolarHBondContact OD2-NZ 3.32Å; F106-K108 PolarHBondContact O-N 3.19Å
109H98.1Very high98.5Very high19 Ų1939.7 Ų39.79%0.08821%0.212CC..EExtended strand (participates in β ladder)trans-103.2159.5-177-56.3-72.8000112E5 D26 T105 F106 G107E5-H109 PolarHBondContact O-CE1 3.26Å; D26-H109 IonicContact OD2-CD2 2.79Å; D26-H109 PolarHBondContact OD2-CD2 2.93Å; D26-H109 IonicContact OD2-NE2 3.28Å; T105-H109 WeakPolarHBondContact CA-O 3.15Å; T105-H109 WeakPolarHBondContact CG2-O 3.46Å; F106-H109 HydrophobicContact CD1-CB 4.32Å; F106-H109 HydrophobicContact CD2-CB 3.91Å; F106-H109 HydrophobicContact CE1-CB 3.84Å; F106-H109 HydrophobicContact CE2-CB 3.41Å; F106-H109 VanDerWaalsContact CE2-CB 3.41Å; F106-H109 AromaticContact CE2-CG 3.96Å; F106-H109 HydrophobicContact CG-CB 4.35Å; F106-H109 HydrophobicContact CZ-CB 3.37Å; F106-H109 PolarHBondContact N-O 3.41Å; F106-H109 PolarHBondContact O-N 3.46Å; F106-H109 VanDerWaalsContact O-N 3.09Å; G107-H109 VanDerWaalsContact C-N 3.29Å
110C98.4Very high98.5Very high26 Ų2638.7 Ų38.718%0.17621%0.205CC..EExtended strand (participates in β ladder)trans-147152168.763.90000111.8I104 G129I104-C110 CarbonylContact O-C 3.55Å; I104-C110 WeakPolarHBondContact O-CA 3.29Å; C110-G129 PolarHBondContact O-N 3.35Å
111L98.9Very high98.5Very high0 Ų037.1 Ų37.10%020%0.199CC..EExtended strand (participates in β ladder)trans-99.2127.2162.3-61.9169.2000108.5L24 V33 I35 K103 I104 F106 L126 V127 L128 F135L24-L111 HydrophobicContact CD2-CD2 4.39Å; V33-L111 HydrophobicContact CG1-CD1 3.9Å; V33-L111 HydrophobicContact CG2-CD1 4.29Å; I35-L111 HydrophobicContact CD1-CD1 3.81Å; I35-L111 HydrophobicContact CG1-CD1 4.33Å; K103-L111 CarbonylContact C-O 3.6Å; K103-L111 WeakPolarHBondContact CA-O 3.36Å; I104-L111 HydrophobicContact CB-CB 4.3Å; I104-L111 PolarHBondContact N-O 3.47Å; I104-L111 PolarHBondContact O-N 2.99Å; F106-L111 HydrophobicContact CE1-CG 4.08Å; L111-L126 HydrophobicContact CB-CB 4.27Å; L111-L126 HydrophobicContact CD1-CB 4.26Å; L111-L126 HydrophobicContact CD1-CD1 4.25Å; L111-L126 HydrophobicContact CD2-CB 4.41Å; L111-V127 CarbonylContact C-O 3.52Å; L111-V127 WeakPolarHBondContact CA-O 3.35Å; L111-L128 HydrophobicContact CD2-CB 4.44Å; L111-L128 HydrophobicContact CD2-CD1 4.1Å; L111-F135 HydrophobicContact CD2-CD2 4.02Å; L111-F135 HydrophobicContact CD2-CE2 3.84Å
112I98.9Very high98.5Very high42 Ų4235.2 Ų35.222%0.21518%0.18CC..EExtended strand (participates in β ladder)trans-94.7124.5174.6-55.5171.9000107.6D102 K103 V127D102-I112 WeakPolarHBondContact O-CA 3.38Å; K103-I112 HydrophobicContact CG-CG1 4.35Å; I112-V127 PolarHBondContact N-O 3.46Å; I112-V127 PolarHBondContact O-N 2.84Å
113V98.9Very high98.5Very high0 Ų032.3 Ų32.30%016%0.164CC..EExtended strand (participates in β ladder)trans-74.2127.2177.71790000109.2L98 S99 G101 D102 I124 L126L98-V113 HydrophobicContact CB-CG1 4.43Å; L98-V113 HydrophobicContact CB-CG2 4.19Å; L98-V113 HydrophobicContact CD1-CG2 4.09Å; L98-V113 HydrophobicContact CD2-CG2 4.19Å; L98-V113 HydrophobicContact CG-CG2 4.39Å; S99-V113 WeakPolarHBondContact O-CB 3.07Å; S99-V113 VanDerWaalsContact O-CG1 3.31Å; S99-V113 WeakPolarHBondContact O-CG1 3.32Å; G101-V113 PolarHBondContact N-O 2.69Å; D102-V113 HydrophobicContact CB-CB 4.33Å; D102-V113 HydrophobicContact CB-CG2 4.09Å; D102-V113 PolarHBondContact O-N 2.79Å; V113-I124 HydrophobicContact CG1-CB 4.03Å; V113-I124 HydrophobicContact CG1-CD1 4.06Å; V113-I124 HydrophobicContact CG1-CG2 3.78Å; V113-L126 HydrophobicContact CG2-CD2 3.89Å
114R98.9Very high98.5Very high72 Ų7225.7 Ų25.727%0.27214%0.135SC..EExtended strand (participates in β ladder)trans-121.1123.9166.6-56.2-61.2-60.3-81.1-1.8109.5E100 T116 I124 T125 V127 V165E100-R114 IonicContact OE1-CZ 3.46Å; E100-R114 IonicContact OE1-NE 3.9Å; E100-R114 PolarHBondContact OE1-NE 2.75Å; E100-R114 IonicContact OE1-NH2 3.76Å; E100-R114 VanDerWaalsContact OE2-CA 3.23Å; E100-R114 WeakPolarHBondContact OE2-CA 3.32Å; E100-R114 IonicContact OE2-NE 3.43Å; R114-T116 PolarHBondContact O-N 3.04Å; R114-I124 CarbonylContact O-C 3.53Å; R114-I124 VanDerWaalsContact O-CA 3.32Å; R114-I124 WeakPolarHBondContact O-CA 3.33Å; R114-T125 PolarHBondContact N-O 3.35Å; R114-T125 PolarHBondContact O-N 3.07Å; R114-V127 HydrophobicContact CG-CG2 3.87Å; R114-V165 HydrophobicContact CB-CG1 3.44Å; R114-V165 VanDerWaalsContact CB-CG1 3.44Å; R114-V165 HydrophobicContact CG-CG1 3.92Å
115E98.9Very high98.5Very high52 Ų5225.2 Ų25.224%0.24313%0.133CC..EExtended strand (participates in β ladder)trans-68.1122.4175.3-70.1178.6-171.400109.5H89 E100 P117 I124H89-E115 IonicContact CD2-OE1 3.71Å; H89-E115 IonicContact CD2-OE2 2.6Å; H89-E115 IonicContact NE2-OE1 2.69Å; E100-E115 HydrophobicContact CB-CG 3.99Å; E100-E115 PolarHBondContact N-OE1 2.71Å; E100-E115 PolarHBondContact OE2-N 3.26Å; E115-P117 VanDerWaalsContact C-CD 3.43Å; E115-I124 HydrophobicContact CG-CG2 4.28Å
116T98.9Very high98.6Very high0 Ų021 Ų210%011%0.107CC..  trans-132.958.3179.253.50000110.3R114 C123 T125 V165 V166R114-T116 PolarHBondContact O-N 3.04Å; T116-C123 CarbonylContact C-O 3.32Å; T116-C123 VanDerWaalsContact C-O 3.32Å; T116-C123 PolarHBondContact N-O 2.82Å; T116-C123 WeakPolarHBondContact O-CB 3.2Å; T116-T125 WeakPolarHBondContact CG2-OG1 3.28Å; T116-T125 PolarHBondContact OG1-N 3.08Å; T116-T125 PolarHBondContact OG1-OG1 2.97Å; T116-V165 HydrophobicContact CG2-CB 3.9Å; T116-V165 HydrophobicContact CG2-CG1 3.77Å; T116-V165 HydrophobicContact CG2-CG2 4.25Å; T116-V166 HydrophobicContact CG2-CG2 4.15Å
117P98.9Very high98.6Very high22 Ų2221.3 Ų21.314%0.14311%0.109CC..  trans-65.3156.8-178.730.5-37.8000111.7E115 T120 R157 S161E115-P117 VanDerWaalsContact C-CD 3.43Å; P117-T120 WeakPolarHBondContact CA-O 3.49Å; P117-R157 CarbonylContact O-C 3.38Å; P117-S161 VanDerWaalsContact CD-OG 3.24Å; P117-S161 WeakPolarHBondContact CD-OG 3.49Å; P117-S161 WeakPolarHBondContact O-CB 3.28Å; P117-S161 PolarHBondContact O-OG 3.37Å
118G98.7Very high98.7Very high1 Ų120.4 Ų20.41%0.0110%0.099CC..SBendtrans145.4-43173.700000112.8T120 T148 G153 S154G118-T120 PolarHBondContact N-O 2.8Å; G118-T148 WeakPolarHBondContact O-CG2 3.13Å; G118-G153 CarbonylContact O-C 3.52Å; G118-G153 WeakPolarHBondContact O-CA 3.25Å; G118-S154 PolarHBondContact O-N 3.04Å
119H98.8Very high98.7Very high11 Ų1116.9 Ų16.95%0.0519%0.094CC..SBendtrans-67.2-48.216417153.6000109.9H63 D138 R147H63-H119 AromaticContact CD2-CD2 3.55Å; H63-H119 AromaticContact CD2-NE2 3.67Å; H63-H119 AromaticContact NE2-CD2 3.49Å; H63-H119 PolarHBondContact NE2-CD2 3.15Å; H63-H119 AromaticContact NE2-NE2 3.36Å; H63-H119 PolarHBondContact NE2-NE2 3.13Å; H119-D138 HydrophobicContact CB-CB 4.42Å; H119-D138 WeakPolarHBondContact CD2-CB 3.31Å; H119-D138 IonicContact NE2-OD2 3.66Å; H119-R147 PolarHBondContact ND1-O 3.18Å
120T98.8Very high98.7Very high5 Ų519.8 Ų19.83%0.03111%0.111CC..SBendtrans-134.7170.4164.276.30000109.6P117 G118 G122 C123 Q151P117-T120 WeakPolarHBondContact CA-O 3.49Å; G118-T120 PolarHBondContact N-O 2.8Å; T120-G122 PolarHBondContact O-N 2.95Å; T120-G122 PolarHBondContact OG1-N 2.83Å; T120-C123 PolarHBondContact N-SG 2.84Å; T120-C123 PolarHBondContact OG1-N 2.9Å; T120-C123 PolarHBondContact OG1-SG 2.88Å; T120-Q151 WeakPolarHBondContact CA-O 3.49Å; T120-Q151 HydrophobicContact CG2-CB 3.68Å; T120-Q151 HydrophobicContact CG2-CG 4.41Å
121D98.4Very high98.7Very high52 Ų5223.7 Ų23.728%0.27813%0.125SC..THydrogen-bonded Turntrans-64.4-27.9171-83.9-20.5000113.7H89 Q152 R157H89-D121 WeakPolarHBondContact CB-O 3.35Å; D121-Q152 WeakPolarHBondContact OD2-CB 3.37Å; D121-R157 IonicContact OD1-CZ 2.81Å; D121-R157 IonicContact OD1-NH1 2.72Å; D121-R157 PolarHBondContact OD1-NH1 3.2Å; D121-R157 IonicContact OD1-NH2 2.7Å; D121-R157 PolarHBondContact OD1-NH2 3.41Å
122G98.5Very high98.6Very high1 Ų126 Ų261%0.0114%0.141CC..THydrogen-bonded Turntrans-95.35.9-174.800000115.4S87 T120 I124S87-G122 WeakPolarHBondContact CB-O 3.39Å; T120-G122 PolarHBondContact O-N 2.95Å; T120-G122 PolarHBondContact OG1-N 2.83Å; G122-I124 PolarHBondContact O-N 2.74Å
123C98.9Very high98.6Very high4 Ų424.8 Ų24.83%0.02713%0.134CC..  trans-66.5130.2-177.4-700000112.1T62 H63 T116 T120T62-C123 WeakPolarHBondContact O-CA 3.44Å; H63-C123 HydrophobicContact CB-CB 4.37Å; H63-C123 VanDerWaalsContact CB-SG 3.55Å; T116-C123 CarbonylContact C-O 3.32Å; T116-C123 VanDerWaalsContact C-O 3.32Å; T116-C123 PolarHBondContact N-O 2.82Å; T116-C123 WeakPolarHBondContact O-CB 3.2Å; T120-C123 PolarHBondContact N-SG 2.84Å; T120-C123 PolarHBondContact OG1-N 2.9Å; T120-C123 PolarHBondContact OG1-SG 2.88Å
124I98.9Very high98.6Very high1 Ų124.8 Ų24.81%0.00513%0.134CC..EExtended strand (participates in β ladder)trans-125.1146.5170.856.3170.6000110.4T62 L98 V113 R114 E115 G122 L126T62-I124 VanDerWaalsContact O-CG1 3.29Å; T62-I124 WeakPolarHBondContact O-CG1 3.33Å; T62-I124 PolarHBondContact O-N 2.94Å; L98-I124 HydrophobicContact CD1-CD1 3.84Å; V113-I124 HydrophobicContact CG1-CB 4.03Å; V113-I124 HydrophobicContact CG1-CD1 4.06Å; V113-I124 HydrophobicContact CG1-CG2 3.78Å; R114-I124 CarbonylContact O-C 3.53Å; R114-I124 VanDerWaalsContact O-CA 3.32Å; R114-I124 WeakPolarHBondContact O-CA 3.33Å; E115-I124 HydrophobicContact CG-CG2 4.28Å; G122-I124 PolarHBondContact O-N 2.74Å; I124-L126 HydrophobicContact CD1-CD2 3.94Å
125T98.9Very high98.6Very high0 Ų021.4 Ų21.40%012%0.122CC..EExtended strand (participates in β ladder)trans-100131.2165.2-67.90000108.7R114 T116 V127 A134 F135 T136R114-T125 PolarHBondContact N-O 3.35Å; R114-T125 PolarHBondContact O-N 3.07Å; T116-T125 WeakPolarHBondContact CG2-OG1 3.28Å; T116-T125 PolarHBondContact OG1-N 3.08Å; T116-T125 PolarHBondContact OG1-OG1 2.97Å; T125-V127 HydrophobicContact CG2-CG2 3.96Å; T125-A134 HydrophobicContact CG2-CB 4Å; T125-F135 CarbonylContact C-O 3.57Å; T125-F135 VanDerWaalsContact CA-O 3.28Å; T125-F135 WeakPolarHBondContact CA-O 3.19Å; T125-T136 HydrophobicContact CG2-CG2 4.14Å
126L98.9Very high98.6Very high0 Ų019 Ų190%011%0.11CC..EExtended strand (participates in β ladder)trans-100.7112.5178-61.7170.2000109.2I35 V60 T62 I104 L111 V113 I124 A134 F135I35-L126 HydrophobicContact CD1-CD1 3.94Å; I35-L126 HydrophobicContact CG1-CD1 4.08Å; I35-L126 HydrophobicContact CG2-CD1 3.89Å; V60-L126 HydrophobicContact CB-CD1 4.49Å; V60-L126 HydrophobicContact CG1-CD1 3.62Å; V60-L126 HydrophobicContact CG2-CD1 4Å; T62-L126 HydrophobicContact CG2-CD1 4.49Å; I104-L126 HydrophobicContact CD1-CD2 4.12Å; L111-L126 HydrophobicContact CB-CB 4.27Å; L111-L126 HydrophobicContact CD1-CB 4.26Å; L111-L126 HydrophobicContact CD1-CD1 4.25Å; L111-L126 HydrophobicContact CD2-CB 4.41Å; V113-L126 HydrophobicContact CG2-CD2 3.89Å; I124-L126 HydrophobicContact CD1-CD2 3.94Å; L126-A134 CarbonylContact O-C 3.52Å; L126-A134 WeakPolarHBondContact O-CA 3.45Å; L126-F135 HydrophobicContact CB-CB 4.24Å; L126-F135 HydrophobicContact CB-CD2 4.27Å; L126-F135 PolarHBondContact N-O 3Å; L126-F135 WeakPolarHBondContact O-CD2 3.29Å; L126-F135 PolarHBondContact O-N 2.77Å
127V98.9Very high98.6Very high6 Ų619 Ų194%0.03611%0.111CC..EExtended strand (participates in β ladder)trans-103.4125.1-175.7-173.80000109.8L111 I112 R114 T125 K131 A134 L169L111-V127 CarbonylContact C-O 3.52Å; L111-V127 WeakPolarHBondContact CA-O 3.35Å; I112-V127 PolarHBondContact N-O 3.46Å; I112-V127 PolarHBondContact O-N 2.84Å; R114-V127 HydrophobicContact CG-CG2 3.87Å; T125-V127 HydrophobicContact CG2-CG2 3.96Å; V127-K131 HydrophobicContact CG1-CG 4.31Å; V127-A134 HydrophobicContact CG2-CB 4.1Å; V127-L169 HydrophobicContact CG1-CD1 4.4Å; V127-L169 HydrophobicContact CG1-CD2 3.84Å; V127-L169 HydrophobicContact CG2-CD1 4.16Å; V127-L169 HydrophobicContact CG2-CD2 4.33Å
128L98.7Very high98.6Very high3 Ų318.5 Ų18.52%0.01611%0.107CC..EExtended strand (participates in β ladder)trans-60.7141.2173.9-166.566.4000109.9P7 L24 F106 L111 D130 K131 M133P7-L128 HydrophobicContact CG-CD2 4.17Å; L24-L128 HydrophobicContact CD2-CD1 4.25Å; F106-L128 HydrophobicContact CZ-CD1 3.99Å; L111-L128 HydrophobicContact CD2-CB 4.44Å; L111-L128 HydrophobicContact CD2-CD1 4.1Å; L128-D130 WeakPolarHBondContact CD2-OD1 3.48Å; L128-D130 PolarHBondContact O-N 3.25Å; L128-K131 VanDerWaalsContact O-CA 3.32Å; L128-K131 WeakPolarHBondContact O-CA 3.35Å; L128-K131 PolarHBondContact O-N 3.43Å; L128-M133 HydrophobicContact CB-CB 4.26Å; L128-M133 HydrophobicContact CD2-SD 4.25Å; L128-M133 PolarHBondContact N-O 3.18Å
129G97.9Very high98.6Very high37 Ų3718.4 Ų18.438%0.38111%0.107SC..THydrogen-bonded Turntrans-57.5-25.9-170.300000115.7C110 K131C110-G129 PolarHBondContact O-N 3.35Å; G129-K131 VanDerWaalsContact C-N 3.33Å
130D96.9Very high98.6Very high81 Ų8117.9 Ų17.943%0.43310%0.104SC..THydrogen-bonded Turntrans-87.50.3174.368.24.4000113.9L128 S132L128-D130 WeakPolarHBondContact CD2-OD1 3.48Å; L128-D130 PolarHBondContact O-N 3.25Å; D130-S132 PolarHBondContact O-N 3.07Å; D130-S132 VanDerWaalsContact OD1-CB 3.31Å; D130-S132 WeakPolarHBondContact OD1-CB 3.49Å; D130-S132 PolarHBondContact OD1-N 3.35Å; D130-S132 PolarHBondContact OD1-OG 2.81Å; D130-S132 PolarHBondContact OD2-OG 2.73Å
131K98.3Very high98.6Very high108 Ų10818.6 Ų18.647%0.4711%0.107SC..SBendtrans60.918.8-178.6-51.8178.7-176.4179.10114.6V127 L128 G129 M133 L169 P170 C173V127-K131 HydrophobicContact CG1-CG 4.31Å; L128-K131 VanDerWaalsContact O-CA 3.32Å; L128-K131 WeakPolarHBondContact O-CA 3.35Å; L128-K131 PolarHBondContact O-N 3.43Å; G129-K131 VanDerWaalsContact C-N 3.33Å; K131-M133 VanDerWaalsContact C-N 3.33Å; K131-L169 HydrophobicContact CD-CD2 4.49Å; K131-P170 HydrophobicContact CB-CG 4.02Å; K131-P170 HydrophobicContact CD-CG 4.41Å; K131-C173 WeakPolarHBondContact O-CB 3.17Å; K131-C173 PolarHBondContact O-SG 3.43Å
132S98.3Very high98.7Very high49 Ų4916.5 Ų16.534%0.34310%0.096SC..SBendtrans-74.7-23.9175.963.10000113.3D130 L174D130-S132 PolarHBondContact O-N 3.07Å; D130-S132 VanDerWaalsContact OD1-CB 3.31Å; D130-S132 WeakPolarHBondContact OD1-CB 3.49Å; D130-S132 PolarHBondContact OD1-N 3.35Å; D130-S132 PolarHBondContact OD1-OG 2.81Å; D130-S132 PolarHBondContact OD2-OG 2.73Å; S132-L174 PolarHBondContact O-N 3.39Å
133M98.8Very high98.7Very high15 Ų1519.2 Ų19.27%0.07411%0.106CC..EExtended strand (participates in β ladder)trans-139.9144.8-178.6-55.8171.379.500110.7F9 L128 K131 F135 L174 Y176F9-M133 HydrophobicContact CD1-CE 3.9Å; F9-M133 HydrophobicContact CD2-CE 3.65Å; F9-M133 HydrophobicContact CE1-CE 3.77Å; F9-M133 HydrophobicContact CE2-CE 3.52Å; F9-M133 HydrophobicContact CG-CE 3.83Å; F9-M133 HydrophobicContact CZ-CE 3.57Å; L128-M133 HydrophobicContact CB-CB 4.26Å; L128-M133 HydrophobicContact CD2-SD 4.25Å; L128-M133 PolarHBondContact N-O 3.18Å; K131-M133 VanDerWaalsContact C-N 3.33Å; M133-F135 HydrophobicContact CE-CE1 4.5Å; M133-F135 HydrophobicContact CE-CZ 4Å; M133-L174 CarbonylContact C-O 3.58Å; M133-L174 WeakPolarHBondContact CA-O 3.3Å; M133-L174 HydrophobicContact CG-CB 4.44Å; M133-L174 HydrophobicContact CG-CD1 4.48Å; M133-Y176 HydrophobicContact CB-CD2 4.39Å; M133-Y176 HydrophobicContact CB-CE2 4.34Å; M133-Y176 HydrophobicContact CE-CD2 3.78Å; M133-Y176 HydrophobicContact CE-CE2 3.14Å; M133-Y176 HydrophobicContact CG-CE2 4.1Å; M133-Y176 HydrophobicContact SD-CE2 4.44Å
134A98.9Very high98.7Very high0 Ų019.4 Ų19.40%011%0.109CC..EExtended strand (participates in β ladder)trans-136.5135.2167.900000110.8T125 L126 V127 L169 L174 L175 Y176T125-A134 HydrophobicContact CG2-CB 4Å; L126-A134 CarbonylContact O-C 3.52Å; L126-A134 WeakPolarHBondContact O-CA 3.45Å; V127-A134 HydrophobicContact CG2-CB 4.1Å; A134-L169 HydrophobicContact CB-CD1 3.74Å; A134-L174 PolarHBondContact N-O 3.35Å; A134-L175 HydrophobicContact CB-CD2 3.9Å; A134-L175 WeakPolarHBondContact O-CA 3.42Å; A134-Y176 PolarHBondContact O-N 3.09Å
135F98.9Very high98.7Very high1 Ų119.6 Ų19.60%0.00411%0.11CC..EExtended strand (participates in β ladder)trans-100.5105.8177.4-54.6-84.7000108.3F9 Y22 L24 I35 L111 T125 L126 M133 Y176F9-F135 AromaticContact CE2-CE1 3.83Å; F9-F135 HydrophobicContact CE2-CE1 3.83Å; F9-F135 HydrophobicContact CE2-CZ 4.01Å; F9-F135 HydrophobicContact CZ-CE1 4.42Å; Y22-F135 HydrophobicContact CD1-CD1 4.02Å; Y22-F135 AromaticContact CD1-CE1 3.68Å; Y22-F135 HydrophobicContact CD1-CE1 3.68Å; Y22-F135 AromaticContact CD2-CD1 3.54Å; Y22-F135 HydrophobicContact CD2-CD1 3.54Å; Y22-F135 HydrophobicContact CD2-CE1 4.02Å; Y22-F135 HydrophobicContact CE1-CD1 4.36Å; Y22-F135 HydrophobicContact CE1-CE1 4.26Å; Y22-F135 AromaticContact CE2-CD1 3.95Å; Y22-F135 HydrophobicContact CE2-CD1 3.95Å; Y22-F135 AromaticContact CG-CD1 3.57Å; Y22-F135 HydrophobicContact CG-CD1 3.57Å; Y22-F135 AromaticContact CG-CE1 3.52Å; Y22-F135 HydrophobicContact CG-CE1 3.52Å; L24-F135 HydrophobicContact CD1-CE1 4.36Å; L24-F135 HydrophobicContact CD1-CE2 4.02Å; L24-F135 HydrophobicContact CD1-CZ 3.72Å; L24-F135 HydrophobicContact CD2-CE2 3.88Å; L24-F135 HydrophobicContact CD2-CZ 3.84Å; L24-F135 HydrophobicContact CG-CZ 4.22Å; I35-F135 HydrophobicContact CD1-CB 4.01Å; I35-F135 HydrophobicContact CD1-CD1 3.85Å; I35-F135 HydrophobicContact CD1-CD2 3.4Å; I35-F135 HydrophobicContact CD1-CE1 4.22Å; I35-F135 HydrophobicContact CD1-CE2 3.81Å; I35-F135 HydrophobicContact CD1-CG 3.44Å; I35-F135 VanDerWaalsContact CD1-CG 3.44Å; I35-F135 HydrophobicContact CD1-CZ 4.21Å; L111-F135 HydrophobicContact CD2-CD2 4.02Å; L111-F135 HydrophobicContact CD2-CE2 3.84Å; T125-F135 CarbonylContact C-O 3.57Å; T125-F135 VanDerWaalsContact CA-O 3.28Å; T125-F135 WeakPolarHBondContact CA-O 3.19Å; L126-F135 HydrophobicContact CB-CB 4.24Å; L126-F135 HydrophobicContact CB-CD2 4.27Å; L126-F135 PolarHBondContact N-O 3Å; L126-F135 WeakPolarHBondContact O-CD2 3.29Å; L126-F135 PolarHBondContact O-N 2.77Å; M133-F135 HydrophobicContact CE-CE1 4.5Å; M133-F135 HydrophobicContact CE-CZ 4Å; F135-Y176 CarbonylContact C-O 3.57Å; F135-Y176 VanDerWaalsContact CA-O 3.27Å; F135-Y176 WeakPolarHBondContact CA-O 3.25Å; F135-Y176 HydrophobicContact CD1-CG 4.27Å; F135-Y176 HydrophobicContact CE1-CD2 4.1Å; F135-Y176 HydrophobicContact CE1-CG 4.05Å
136T98.9Very high98.6Very high1 Ų119.8 Ų19.81%0.00611%0.113CC..EExtended strand (participates in β ladder)trans-91.91.6-161.949.30000114.2T125 D138 A139 L140 V166 L175 Y176T125-T136 HydrophobicContact CG2-CG2 4.14Å; T136-D138 PolarHBondContact O-N 3.15Å; T136-A139 WeakPolarHBondContact O-CB 3.4Å; T136-A139 PolarHBondContact O-N 2.96Å; T136-L140 HydrophobicContact CG2-CB 4.3Å; T136-L140 HydrophobicContact CG2-CD2 4.46Å; T136-L140 PolarHBondContact OG1-O 2.91Å; T136-V166 HydrophobicContact CG2-CG1 4.2Å; T136-L175 HydrophobicContact CG2-CB 4.38Å; T136-L175 HydrophobicContact CG2-CD2 3.98Å; T136-Y176 PolarHBondContact N-O 3.24Å
137G98.9Very high98.6Very high2 Ų221.7 Ų21.72%0.02112%0.12CC..EExtended strand (participates in β ladder)trans51.2-135.6-171.300000110.4T62 A178T62-G137 WeakPolarHBondContact OG1-CA 3.31Å; G137-A178 PolarHBondContact O-N 2.77Å
138D98.9Very high98.6Very high10 Ų1021.9 Ų21.95%0.05312%0.121CC..THydrogen-bonded Turntrans-987.7172.7-79.5-6000113.8H63 H119 T136 L141 G146 H179H63-D138 IonicContact CE1-OD2 3.6Å; H63-D138 IonicContact NE2-OD2 3.57Å; H119-D138 HydrophobicContact CB-CB 4.42Å; H119-D138 WeakPolarHBondContact CD2-CB 3.31Å; H119-D138 IonicContact NE2-OD2 3.66Å; T136-D138 PolarHBondContact O-N 3.15Å; D138-L141 WeakPolarHBondContact OD1-CD2 3.46Å; D138-G146 WeakPolarHBondContact O-CA 3.33Å; D138-G146 PolarHBondContact O-N 3.24Å; D138-H179 VanDerWaalsContact CG-ND1 3.27Å; D138-H179 IonicContact OD1-CE1 3.6Å; D138-H179 IonicContact OD1-CG 3.91Å; D138-H179 IonicContact OD1-ND1 2.65Å; D138-H179 PolarHBondContact OD1-ND1 3.15Å; D138-H179 IonicContact OD2-CE1 3.69Å; D138-H179 PolarHBondContact OD2-CE1 3.2Å; D138-H179 IonicContact OD2-ND1 3.34Å; D138-H179 PolarHBondContact OD2-ND1 3.21Å
139A98.8Very high98.6Very high0 Ų026 Ų260%014%0.143CC..THydrogen-bonded Turntrans-63.4-51.6171.400000110T136 C145 L158 I162T136-A139 WeakPolarHBondContact O-CB 3.4Å; T136-A139 PolarHBondContact O-N 2.96Å; A139-C145 WeakPolarHBondContact O-CB 3.44Å; A139-L158 HydrophobicContact CB-CD1 4.01Å; A139-L158 WeakPolarHBondContact O-CD1 3.33Å; A139-I162 WeakPolarHBondContact O-CD1 3.32Å
140L98.9Very high98.5Very high0 Ų027.2 Ų27.20%014%0.138CC..SBendtrans-123.3130.7175.5179.9149.2000110.4T136 I162 V166 F167 L175 E192 L199T136-L140 HydrophobicContact CG2-CB 4.3Å; T136-L140 HydrophobicContact CG2-CD2 4.46Å; T136-L140 PolarHBondContact OG1-O 2.91Å; L140-I162 HydrophobicContact CD1-CG2 4.09Å; L140-V166 HydrophobicContact CD1-CG1 4.17Å; L140-F167 HydrophobicContact CD1-CE1 3.84Å; L140-F167 HydrophobicContact CD1-CZ 4.46Å; L140-L175 HydrophobicContact CD1-CD1 4.08Å; L140-L175 HydrophobicContact CD2-CB 4.24Å; L140-L175 HydrophobicContact CD2-CD1 3.74Å; L140-E192 HydrophobicContact CD1-CB 4.16Å; L140-E192 HydrophobicContact CD1-CG 4.33Å; L140-E192 HydrophobicContact CD2-CG 4.16Å; L140-L199 HydrophobicContact CD1-CD1 4.26Å
141L98.9Very high98.5Very high19 Ų1924.6 Ų24.610%0.09912%0.123CC..BIsolated β-bridgetrans-112.8163.1172.7-55.8-178.6000109.6D138 R143 G144 P177 H179 Y181D138-L141 WeakPolarHBondContact OD1-CD2 3.46Å; L141-R143 PolarHBondContact O-N 2.83Å; L141-R143 VanDerWaalsContact O-N 3.13Å; L141-G144 PolarHBondContact N-O 2.94Å; L141-G144 CarbonylContact O-C 3.54Å; L141-G144 PolarHBondContact O-N 3.02Å; L141-G144 VanDerWaalsContact O-N 3.08Å; L141-P177 HydrophobicContact CD2-CB 3.79Å; L141-H179 HydrophobicContact CD2-CB 4.38Å; L141-Y181 HydrophobicContact CD1-CE2 4.35Å
142I98.9Very high98.5Very high9 Ų926 Ų265%0.04613%0.131CC..THydrogen-bonded Turntrans-64.1118.1176.3-59.9163.1000109.1G144 P177 Q184 T187I142-G144 PolarHBondContact O-N 3.15Å; I142-G144 VanDerWaalsContact O-N 3.15Å; I142-P177 HydrophobicContact CD1-CG 4.05Å; I142-P177 HydrophobicContact CG1-CG 4.02Å; I142-Q184 HydrophobicContact CB-CB 4.44Å; I142-Q184 HydrophobicContact CD1-CB 3.66Å; I142-Q184 HydrophobicContact CG2-CB 4.06Å; I142-Q184 HydrophobicContact CG2-CG 4.44Å; I142-T187 HydrophobicContact CG1-CG2 3.91Å
143R98.8Very high98.4Very high58 Ų5824.8 Ų24.822%0.21913%0.126CC..THydrogen-bonded Turntrans5232.4-174-51.8-62.4-177.5-108.1-3113.2L141 T187 E191 E192 P197L141-R143 PolarHBondContact O-N 2.83Å; L141-R143 VanDerWaalsContact O-N 3.13Å; R143-T187 PolarHBondContact NH1-OG1 3.35Å; R143-E191 IonicContact NH2-OE1 3.73Å; R143-E191 PolarHBondContact NH2-OE1 3.24Å; R143-E191 VanDerWaalsContact NH2-OE1 3.11Å; R143-E192 IonicContact CZ-OE1 3.8Å; R143-E192 PolarHBondContact N-OE1 3.03Å; R143-E192 PolarHBondContact N-OE2 3.45Å; R143-E192 IonicContact NH1-OE1 3.48Å; R143-E192 PolarHBondContact NH1-OE1 3.48Å; R143-P197 WeakPolarHBondContact O-CD 3.23Å; R143-P197 WeakPolarHBondContact O-CG 3.45Å
144G98.6Very high98.4Very high8 Ų824.9 Ų24.98%0.08213%0.128CC..BIsolated β-bridgetrans-164.8-161.3179.800000113.3L141 I142 N196L141-G144 PolarHBondContact N-O 2.94Å; L141-G144 CarbonylContact O-C 3.54Å; L141-G144 PolarHBondContact O-N 3.02Å; L141-G144 VanDerWaalsContact O-N 3.08Å; I142-G144 PolarHBondContact O-N 3.15Å; I142-G144 VanDerWaalsContact O-N 3.15Å; G144-N196 PolarHBondContact N-ND2 3.38Å; G144-N196 PolarHBondContact O-ND2 2.77Å
145C98.8Very high98.4Very high4 Ų425.4 Ų25.43%0.02713%0.132CC..  trans-160160.3173.251.60000108.4A139 L158 R198 L199A139-C145 WeakPolarHBondContact O-CB 3.44Å; C145-L158 HydrophobicContact CB-CD2 4.11Å; C145-R198 PolarHBondContact O-NH1 2.94Å; C145-R198 VanDerWaalsContact O-NH1 3.07Å; C145-L199 HydrophobicContact CB-CD1 4.2Å
146G98.5Very high98.4Very high5 Ų529.7 Ų29.75%0.05215%0.152CC..  trans-61.1157.617300000111.9D138 M210D138-G146 WeakPolarHBondContact O-CA 3.33Å; D138-G146 PolarHBondContact O-N 3.24Å; G146-M210 VanDerWaalsContact O-CE 3.24Å; G146-M210 WeakPolarHBondContact O-CE 3.28Å
147R98.4Very high98.4Very high40 Ų4034.5 Ų34.515%0.15117%0.17CC..  trans-67.1160.217569.3-171.2-59.7159.33.4111.2H119 D149 L215 P216H119-R147 PolarHBondContact ND1-O 3.18Å; R147-D149 WeakPolarHBondContact CB-OD1 3.07Å; R147-D149 IonicContact CZ-OD1 2.63Å; R147-D149 IonicContact CZ-OD2 3.4Å; R147-D149 IonicContact NE-OD1 3.97Å; R147-D149 PolarHBondContact NE-OD1 2.72Å; R147-D149 IonicContact NE-OD2 2.71Å; R147-D149 IonicContact NH2-OD1 2.71Å; R147-D149 PolarHBondContact NH2-OD1 2.82Å; R147-D149 IonicContact NH2-OD2 3.27Å; R147-D149 PolarHBondContact NH2-OD2 2.78Å; R147-L215 HydrophobicContact CB-CD1 4.35Å; R147-L215 PolarHBondContact NH2-O 2.63Å; R147-P216 PolarHBondContact NH1-O 3.32Å; R147-P216 PolarHBondContact NH2-O 2.7Å
148T98.6Very high98.4Very high9 Ų934.4 Ų34.46%0.05517%0.169CC..  trans-130.713.6-175.856.10000113.6G118 G153 L158 M210G118-T148 WeakPolarHBondContact O-CG2 3.13Å; T148-G153 CarbonylContact O-C 3.1Å; T148-G153 WeakPolarHBondContact O-CA 3.37Å; T148-G153 VanDerWaalsContact O-O 3.14Å; T148-L158 HydrophobicContact CG2-CB 4.06Å; T148-L158 HydrophobicContact CG2-CD2 3.37Å; T148-L158 HydrophobicContact CG2-CG 4.35Å; T148-M210 HydrophobicContact CG2-CE 3.99Å
149D97.7Very high98.4Very high90 Ų9035.7 Ų35.748%0.48117%0.173SC..SBendtrans-101.83.1-173.460.4-33.2000113.7R147R147-D149 WeakPolarHBondContact CB-OD1 3.07Å; R147-D149 IonicContact CZ-OD1 2.63Å; R147-D149 IonicContact CZ-OD2 3.4Å; R147-D149 IonicContact NE-OD1 3.97Å; R147-D149 PolarHBondContact NE-OD1 2.72Å; R147-D149 IonicContact NE-OD2 2.71Å; R147-D149 IonicContact NH2-OD1 2.71Å; R147-D149 PolarHBondContact NH2-OD1 2.82Å; R147-D149 IonicContact NH2-OD2 3.27Å; R147-D149 PolarHBondContact NH2-OD2 2.78Å
150F97.1Very high98.4Very high62 Ų6240.6 Ų40.627%0.27219%0.194SC..SBendtrans-132.5170.6175-74.6-93.3000110.2Q152 G153 K217 I221F150-Q152 VanDerWaalsContact C-N 3.31Å; F150-Q152 PolarHBondContact O-N 3.3Å; F150-G153 WeakPolarHBondContact O-CA 3.34Å; F150-G153 PolarHBondContact O-N 3.03Å; F150-K217 HydrophobicContact CE1-CG 3.97Å; F150-K217 HydrophobicContact CZ-CB 4.13Å; F150-K217 HydrophobicContact CZ-CG 3.93Å; F150-I221 HydrophobicContact CB-CD1 4.02Å; F150-I221 HydrophobicContact CD1-CD1 3.58Å; F150-I221 HydrophobicContact CE1-CD1 4.36Å; F150-I221 HydrophobicContact CG-CD1 3.99Å
151Q96.1Very high98.4Very high26 Ų2641.1 Ų41.112%0.12120%0.198CC..THydrogen-bonded Turntrans50.545.2171.2-61.9178.8-87.700114.5C64 A66 T120 G153 I221 V225C64-Q151 PolarHBondContact O-NE2 3.09Å; A66-Q151 VanDerWaalsContact CB-OE1 3.27Å; T120-Q151 WeakPolarHBondContact CA-O 3.49Å; T120-Q151 HydrophobicContact CG2-CB 3.68Å; T120-Q151 HydrophobicContact CG2-CG 4.41Å; Q151-G153 PolarHBondContact O-N 3.21Å; Q151-G153 VanDerWaalsContact O-N 3.16Å; Q151-I221 HydrophobicContact CG-CD1 4.4Å; Q151-V225 HydrophobicContact CG-CG2 4.4Å
152Q98.1Very high98.4Very high139 Ų13940.2 Ų40.265%0.6519%0.193SC*.THydrogen-bonded Turntrans61.320.3-179.1-55.470.95000113.5D121 F150D121-Q152 WeakPolarHBondContact OD2-CB 3.37Å; F150-Q152 VanDerWaalsContact C-N 3.31Å; F150-Q152 PolarHBondContact O-N 3.3Å
153G97.7Very high98.4Very high22 Ų2242 Ų4223%0.22720%0.202CC..  trans-57.7150179.600000112.9G118 T148 F150 Q151G118-G153 CarbonylContact O-C 3.52Å; G118-G153 WeakPolarHBondContact O-CA 3.25Å; T148-G153 CarbonylContact O-C 3.1Å; T148-G153 WeakPolarHBondContact O-CA 3.37Å; T148-G153 VanDerWaalsContact O-O 3.14Å; F150-G153 WeakPolarHBondContact O-CA 3.34Å; F150-G153 PolarHBondContact O-N 3.03Å; Q151-G153 PolarHBondContact O-N 3.21Å; Q151-G153 VanDerWaalsContact O-N 3.16Å
154S98.8Very high98.4Very high18 Ų1845.3 Ų45.313%0.12622%0.219CC..  trans-145.4121.5176.31590000109.2G118 E156 R157 L158G118-S154 PolarHBondContact O-N 3.04Å; S154-E156 VanDerWaalsContact C-N 3.33Å; S154-E156 PolarHBondContact O-N 3.03Å; S154-E156 PolarHBondContact OG-N 3.17Å; S154-E156 PolarHBondContact OG-OE2 2.87Å; S154-E156 VanDerWaalsContact OG-OE2 3.13Å; S154-R157 PolarHBondContact O-N 3.25Å; S154-R157 PolarHBondContact OG-N 3.33Å; S154-R157 VanDerWaalsContact OG-N 3.14Å; S154-L158 WeakPolarHBondContact O-CB 3.2Å; S154-L158 PolarHBondContact O-N 3.02Å
155P98.7Very high98.4Very high11 Ų1145.6 Ų45.67%0.07122%0.22CC..Hα-helixtrans-64-36.617626.2-32.8000111.8R157 L158 Y159 F206 V207 M210P155-R157 PolarHBondContact O-N 3.02Å; P155-L158 PolarHBondContact O-N 3.49Å; P155-Y159 WeakPolarHBondContact O-CB 3.36Å; P155-Y159 PolarHBondContact O-N 3.06Å; P155-F206 HydrophobicContact CB-CD1 4.26Å; P155-F206 HydrophobicContact CB-CE1 3.82Å; P155-F206 VanDerWaalsContact O-CE1 3.23Å; P155-F206 WeakPolarHBondContact O-CE1 3.09Å; P155-V207 HydrophobicContact CB-CB 4.48Å; P155-V207 HydrophobicContact CB-CG2 4.09Å; P155-V207 HydrophobicContact CG-CB 4.41Å; P155-V207 HydrophobicContact CG-CG1 4Å; P155-V207 HydrophobicContact CG-CG2 4.18Å; P155-M210 HydrophobicContact CB-CB 3.9Å; P155-M210 HydrophobicContact CB-CG 4.18Å
156E98.8Very high98.4Very high91 Ų9145.4 Ų45.443%0.42522%0.218SC..Hα-helixtrans-64-42.3177.2-57.1101.7163.200112.2S154 Y159 K160 L203 V207S154-E156 VanDerWaalsContact C-N 3.33Å; S154-E156 PolarHBondContact O-N 3.03Å; S154-E156 PolarHBondContact OG-N 3.17Å; S154-E156 PolarHBondContact OG-OE2 2.87Å; S154-E156 VanDerWaalsContact OG-OE2 3.13Å; E156-Y159 PolarHBondContact O-N 2.87Å; E156-K160 WeakPolarHBondContact O-CG 3.11Å; E156-K160 PolarHBondContact O-N 3Å; E156-K160 VanDerWaalsContact O-N 3.08Å; E156-L203 HydrophobicContact CB-CD1 4.35Å; E156-L203 HydrophobicContact CG-CD1 4.38Å; E156-V207 HydrophobicContact CG-CG2 3.81Å
157R98.7Very high98.4Very high101 Ų10145.8 Ų45.838%0.38122%0.218SC..Hα-helixtrans-66.5-42.3177.5-72.5174.264-166.1-3.1111.1P117 D121 S154 P155 Y159 K160 S161P117-R157 CarbonylContact O-C 3.38Å; D121-R157 IonicContact OD1-CZ 2.81Å; D121-R157 IonicContact OD1-NH1 2.72Å; D121-R157 PolarHBondContact OD1-NH1 3.2Å; D121-R157 IonicContact OD1-NH2 2.7Å; D121-R157 PolarHBondContact OD1-NH2 3.41Å; S154-R157 PolarHBondContact O-N 3.25Å; S154-R157 PolarHBondContact OG-N 3.33Å; S154-R157 VanDerWaalsContact OG-N 3.14Å; P155-R157 PolarHBondContact O-N 3.02Å; R157-Y159 VanDerWaalsContact C-N 3.35Å; R157-Y159 PolarHBondContact O-N 2.93Å; R157-K160 PolarHBondContact O-N 3.23Å; R157-S161 WeakPolarHBondContact O-CB 3.48Å; R157-S161 PolarHBondContact O-N 2.76Å; R157-S161 PolarHBondContact O-OG 2.85Å
158L98.9Very high98.4Very high0 Ų050.5 Ų50.50%024%0.242CC..Hα-helixtrans-59.4-47.6177.2-174.756.1000111.6A139 C145 T148 S154 P155 K160 S161 I162 F206A139-L158 HydrophobicContact CB-CD1 4.01Å; A139-L158 WeakPolarHBondContact O-CD1 3.33Å; C145-L158 HydrophobicContact CB-CD2 4.11Å; T148-L158 HydrophobicContact CG2-CB 4.06Å; T148-L158 HydrophobicContact CG2-CD2 3.37Å; T148-L158 HydrophobicContact CG2-CG 4.35Å; S154-L158 WeakPolarHBondContact O-CB 3.2Å; S154-L158 PolarHBondContact O-N 3.02Å; P155-L158 PolarHBondContact O-N 3.49Å; L158-K160 PolarHBondContact O-N 2.83Å; L158-S161 PolarHBondContact O-N 3.06Å; L158-I162 HydrophobicContact CD1-CD1 3.8Å; L158-I162 HydrophobicContact CD1-CG1 4.33Å; L158-I162 HydrophobicContact CG-CD1 3.87Å; L158-I162 WeakPolarHBondContact O-CD1 3.23Å; L158-I162 WeakPolarHBondContact O-CG1 3.34Å; L158-I162 PolarHBondContact O-N 3.4Å; L158-F206 HydrophobicContact CD2-CZ 4.19Å; L158-F206 HydrophobicContact CG-CZ 4.43Å
159Y98.9Very high98.4Very high37 Ų3750.8 Ų50.815%0.14524%0.243CC..Hα-helixtrans-58.5-48.2178.6-175.7-84000111.6P155 E156 R157 I162 H163 K201 L203 F206P155-Y159 WeakPolarHBondContact O-CB 3.36Å; P155-Y159 PolarHBondContact O-N 3.06Å; E156-Y159 PolarHBondContact O-N 2.87Å; R157-Y159 VanDerWaalsContact C-N 3.35Å; R157-Y159 PolarHBondContact O-N 2.93Å; Y159-I162 PolarHBondContact O-N 3.25Å; Y159-H163 AromaticContact CD1-ND1 3.64Å; Y159-H163 AromaticContact CD2-CE1 3.73Å; Y159-H163 AromaticContact CD2-ND1 3.94Å; Y159-H163 AromaticContact CE1-CE1 3.61Å; Y159-H163 AromaticContact CE1-CG 3.83Å; Y159-H163 AromaticContact CE1-ND1 3.48Å; Y159-H163 WeakPolarHBondContact CE1-ND1 3.43Å; Y159-H163 AromaticContact CE2-CE1 3.26Å; Y159-H163 WeakPolarHBondContact CE2-CE1 3.35Å; Y159-H163 AromaticContact CE2-ND1 3.82Å; Y159-H163 AromaticContact CE2-NE2 3.96Å; Y159-H163 AromaticContact CG-ND1 3.87Å; Y159-H163 AromaticContact CZ-CE1 3.18Å; Y159-H163 AromaticContact CZ-ND1 3.59Å; Y159-H163 AromaticContact CZ-NE2 3.53Å; Y159-H163 WeakPolarHBondContact O-CB 3.31Å; Y159-H163 PolarHBondContact O-N 3.13Å; Y159-H163 PolarHBondContact O-ND1 3.07Å; Y159-H163 PolarHBondContact OH-NE2 3.38Å; Y159-K201 VanDerWaalsContact CE2-O 3.32Å; Y159-K201 WeakPolarHBondContact CE2-O 3.24Å; Y159-K201 PolarHBondContact OH-O 3.42Å; Y159-K201 VanDerWaalsContact OH-O 3.1Å; Y159-L203 HydrophobicContact CD1-CB 4.12Å; Y159-L203 HydrophobicContact CD1-CD1 3.67Å; Y159-L203 HydrophobicContact CD1-CG 4.4Å; Y159-L203 HydrophobicContact CD2-CD1 4.26Å; Y159-L203 HydrophobicContact CE1-CB 3.96Å; Y159-L203 HydrophobicContact CE1-CD1 4.39Å; Y159-L203 HydrophobicContact CG-CB 4.48Å; Y159-L203 HydrophobicContact CG-CD1 3.6Å; Y159-F206 HydrophobicContact CD2-CB 3.76Å; Y159-F206 AromaticContact CD2-CD1 3.78Å; Y159-F206 HydrophobicContact CD2-CD1 3.78Å; Y159-F206 HydrophobicContact CD2-CD2 4.22Å; Y159-F206 HydrophobicContact CD2-CE1 4.46Å; Y159-F206 AromaticContact CD2-CG 3.64Å; Y159-F206 HydrophobicContact CD2-CG 3.64Å; Y159-F206 HydrophobicContact CE2-CB 4.09Å; Y159-F206 HydrophobicContact CE2-CG 4.39Å; Y159-F206 HydrophobicContact CG-CD1 4.23Å
160K98.9Very high98.5Very high103 Ų10349 Ų4945%0.44824%0.237SC..Hα-helixtrans-62.1-49.5178-73177.6-179.4-178.90111.6E156 R157 L158 I162 H163 E164E156-K160 WeakPolarHBondContact O-CG 3.11Å; E156-K160 PolarHBondContact O-N 3Å; E156-K160 VanDerWaalsContact O-N 3.08Å; R157-K160 PolarHBondContact O-N 3.23Å; L158-K160 PolarHBondContact O-N 2.83Å; K160-I162 VanDerWaalsContact C-N 3.26Å; K160-I162 PolarHBondContact O-N 2.87Å; K160-H163 PolarHBondContact O-N 3.07Å; K160-H163 VanDerWaalsContact O-N 3.16Å; K160-E164 VanDerWaalsContact O-CB 3.27Å; K160-E164 WeakPolarHBondContact O-CB 3.46Å; K160-E164 WeakPolarHBondContact O-CG 3.23Å; K160-E164 PolarHBondContact O-N 2.9Å
161S98.8Very high98.5Very high11 Ų1151.8 Ų51.88%0.07725%0.25CS..Hα-helixtrans-50.5-47.6176.1-71.60000111.7P117 R157 L158 V165P117-S161 VanDerWaalsContact CD-OG 3.24Å; P117-S161 WeakPolarHBondContact CD-OG 3.49Å; P117-S161 WeakPolarHBondContact O-CB 3.28Å; P117-S161 PolarHBondContact O-OG 3.37Å; R157-S161 WeakPolarHBondContact O-CB 3.48Å; R157-S161 PolarHBondContact O-N 2.76Å; R157-S161 PolarHBondContact O-OG 2.85Å; L158-S161 PolarHBondContact O-N 3.06Å; S161-V165 WeakPolarHBondContact O-CA 3.36Å; S161-V165 WeakPolarHBondContact O-CB 3.47Å; S161-V165 WeakPolarHBondContact O-CG2 3.15Å; S161-V165 PolarHBondContact O-N 3.41Å
162I98.8Very high98.6Very high0 Ų056.7 Ų56.70%028%0.278CS..Hα-helixtrans-69.3-45.3-178.7-66.2162.5000111.4A139 L140 L158 Y159 K160 V166 F167 L199A139-I162 WeakPolarHBondContact O-CD1 3.32Å; L140-I162 HydrophobicContact CD1-CG2 4.09Å; L158-I162 HydrophobicContact CD1-CD1 3.8Å; L158-I162 HydrophobicContact CD1-CG1 4.33Å; L158-I162 HydrophobicContact CG-CD1 3.87Å; L158-I162 WeakPolarHBondContact O-CD1 3.23Å; L158-I162 WeakPolarHBondContact O-CG1 3.34Å; L158-I162 PolarHBondContact O-N 3.4Å; Y159-I162 PolarHBondContact O-N 3.25Å; K160-I162 VanDerWaalsContact C-N 3.26Å; K160-I162 PolarHBondContact O-N 2.87Å; I162-V166 HydrophobicContact CG2-CB 4.41Å; I162-V166 PolarHBondContact O-N 3.36Å; I162-F167 HydrophobicContact CG2-CD1 3.97Å; I162-F167 HydrophobicContact CG2-CD2 4.04Å; I162-F167 HydrophobicContact CG2-CE1 3.78Å; I162-F167 HydrophobicContact CG2-CE2 3.85Å; I162-F167 HydrophobicContact CG2-CG 4.12Å; I162-F167 HydrophobicContact CG2-CZ 3.73Å; I162-F167 PolarHBondContact O-N 3.49Å; I162-L199 HydrophobicContact CB-CD2 4.37Å; I162-L199 HydrophobicContact CD1-CD1 3.61Å; I162-L199 HydrophobicContact CD1-CD2 3.45Å; I162-L199 VanDerWaalsContact CD1-CD2 3.45Å; I162-L199 HydrophobicContact CD1-CG 4.18Å; I162-L199 HydrophobicContact CG2-CD1 4.11Å; I162-L199 HydrophobicContact CG2-CD2 4.31Å
163H98.8Very high98.7Very high48 Ų4850.1 Ų50.122%0.22225%0.247CC..Hα-helixtrans-70.5-36.7-176.7-7876.5000113.4Y159 K160 F167 Q168 L199Y159-H163 AromaticContact CD1-ND1 3.64Å; Y159-H163 AromaticContact CD2-CE1 3.73Å; Y159-H163 AromaticContact CD2-ND1 3.94Å; Y159-H163 AromaticContact CE1-CE1 3.61Å; Y159-H163 AromaticContact CE1-CG 3.83Å; Y159-H163 AromaticContact CE1-ND1 3.48Å; Y159-H163 WeakPolarHBondContact CE1-ND1 3.43Å; Y159-H163 AromaticContact CE2-CE1 3.26Å; Y159-H163 WeakPolarHBondContact CE2-CE1 3.35Å; Y159-H163 AromaticContact CE2-ND1 3.82Å; Y159-H163 AromaticContact CE2-NE2 3.96Å; Y159-H163 AromaticContact CG-ND1 3.87Å; Y159-H163 AromaticContact CZ-CE1 3.18Å; Y159-H163 AromaticContact CZ-ND1 3.59Å; Y159-H163 AromaticContact CZ-NE2 3.53Å; Y159-H163 WeakPolarHBondContact O-CB 3.31Å; Y159-H163 PolarHBondContact O-N 3.13Å; Y159-H163 PolarHBondContact O-ND1 3.07Å; Y159-H163 PolarHBondContact OH-NE2 3.38Å; K160-H163 PolarHBondContact O-N 3.07Å; K160-H163 VanDerWaalsContact O-N 3.16Å; H163-F167 AromaticContact CD2-CD2 3.91Å; H163-F167 AromaticContact CE1-CE2 3.98Å; H163-F167 AromaticContact NE2-CD2 3.99Å; H163-F167 AromaticContact NE2-CE2 3.93Å; H163-Q168 PolarHBondContact O-NE2 2.87Å; H163-L199 PolarHBondContact CE1-O 3.49Å; H163-L199 PolarHBondContact NE2-O 3.35Å
164E98.6Very high98.7Very high127 Ų12751.9 Ų51.959%0.59325%0.251SS*.Hα-helixtrans-90.7-19.9-175.1-62.9174.9-16800112.6K160 Q168K160-E164 VanDerWaalsContact O-CB 3.27Å; K160-E164 WeakPolarHBondContact O-CB 3.46Å; K160-E164 WeakPolarHBondContact O-CG 3.23Å; K160-E164 PolarHBondContact O-N 2.9Å; E164-Q168 WeakPolarHBondContact O-CG 3.42Å
165V98.6Very high98.8Very high14 Ų1451 Ų519%0.08525%0.245CC..THydrogen-bonded Turntrans-115.1-66.9-179.1-175.40000111.8R114 T116 S161 Q168R114-V165 HydrophobicContact CB-CG1 3.44Å; R114-V165 VanDerWaalsContact CB-CG1 3.44Å; R114-V165 HydrophobicContact CG-CG1 3.92Å; T116-V165 HydrophobicContact CG2-CB 3.9Å; T116-V165 HydrophobicContact CG2-CG1 3.77Å; T116-V165 HydrophobicContact CG2-CG2 4.25Å; S161-V165 WeakPolarHBondContact O-CA 3.36Å; S161-V165 WeakPolarHBondContact O-CB 3.47Å; S161-V165 WeakPolarHBondContact O-CG2 3.15Å; S161-V165 PolarHBondContact O-N 3.41Å; V165-Q168 PolarHBondContact O-N 3.27Å
166V98.7Very high98.8Very high0 Ų051.5 Ų51.50%025%0.245CC..G310 helixtrans-70.3-44.4-168.9-176.40000111.1T116 T136 L140 I162 Q168 L169 L175T116-V166 HydrophobicContact CG2-CG2 4.15Å; T136-V166 HydrophobicContact CG2-CG1 4.2Å; L140-V166 HydrophobicContact CD1-CG1 4.17Å; I162-V166 HydrophobicContact CG2-CB 4.41Å; I162-V166 PolarHBondContact O-N 3.36Å; V166-Q168 PolarHBondContact O-N 3.41Å; V166-L169 VanDerWaalsContact O-CB 3.32Å; V166-L169 WeakPolarHBondContact O-CB 3.29Å; V166-L169 WeakPolarHBondContact O-CG 3.47Å; V166-L169 PolarHBondContact O-N 3.12Å; V166-L175 HydrophobicContact CG1-CD1 3.98Å; V166-L175 HydrophobicContact CG1-CD2 3.91Å
167F98.8Very high98.8Very high13 Ų1347.2 Ų47.26%0.05723%0.225CC..G310 helixtrans-74.5-5.5179.1-70.7-8.9000114.2L140 I162 H163 V189 E192 R193 L199L140-F167 HydrophobicContact CD1-CE1 3.84Å; L140-F167 HydrophobicContact CD1-CZ 4.46Å; I162-F167 HydrophobicContact CG2-CD1 3.97Å; I162-F167 HydrophobicContact CG2-CD2 4.04Å; I162-F167 HydrophobicContact CG2-CE1 3.78Å; I162-F167 HydrophobicContact CG2-CE2 3.85Å; I162-F167 HydrophobicContact CG2-CG 4.12Å; I162-F167 HydrophobicContact CG2-CZ 3.73Å; I162-F167 PolarHBondContact O-N 3.49Å; H163-F167 AromaticContact CD2-CD2 3.91Å; H163-F167 AromaticContact CE1-CE2 3.98Å; H163-F167 AromaticContact NE2-CD2 3.99Å; H163-F167 AromaticContact NE2-CE2 3.93Å; F167-V189 HydrophobicContact CD1-CG1 4.46Å; F167-E192 HydrophobicContact CE1-CB 3.96Å; F167-E192 HydrophobicContact CZ-CB 4.39Å; F167-R193 HydrophobicContact CB-CG 3.92Å; F167-R193 HydrophobicContact CD1-CG 3.46Å; F167-R193 VanDerWaalsContact CD1-CG 3.46Å; F167-R193 HydrophobicContact CD2-CG 3.73Å; F167-R193 HydrophobicContact CE1-CG 3.76Å; F167-R193 HydrophobicContact CE2-CG 4.02Å; F167-R193 HydrophobicContact CG-CG 3.44Å; F167-R193 VanDerWaalsContact CG-CG 3.44Å; F167-R193 HydrophobicContact CZ-CG 4.03Å; F167-L199 HydrophobicContact CE2-CB 4.31Å; F167-L199 HydrophobicContact CZ-CB 4.15Å
168Q98.6Very high98.8Very high139 Ų13942.4 Ų42.465%0.6521%0.207SC*.G310 helixtrans-89.6-3.3171.5-56.3-54.9-45.800112.8H163 E164 V165 V166H163-Q168 PolarHBondContact O-NE2 2.87Å; E164-Q168 WeakPolarHBondContact O-CG 3.42Å; V165-Q168 PolarHBondContact O-N 3.27Å; V166-Q168 PolarHBondContact O-N 3.41Å
169L98.8Very high98.8Very high15 Ų1542.4 Ų42.48%0.07921%0.207CC..SBendtrans-75.3162.2171.5-64.1173.8000111V127 K131 A134 V166 C173 V189V127-L169 HydrophobicContact CG1-CD1 4.4Å; V127-L169 HydrophobicContact CG1-CD2 3.84Å; V127-L169 HydrophobicContact CG2-CD1 4.16Å; V127-L169 HydrophobicContact CG2-CD2 4.33Å; K131-L169 HydrophobicContact CD-CD2 4.49Å; A134-L169 HydrophobicContact CB-CD1 3.74Å; V166-L169 VanDerWaalsContact O-CB 3.32Å; V166-L169 WeakPolarHBondContact O-CB 3.29Å; V166-L169 WeakPolarHBondContact O-CG 3.47Å; V166-L169 PolarHBondContact O-N 3.12Å; L169-C173 HydrophobicContact CB-CB 4.15Å; L169-V189 HydrophobicContact CB-CG2 3.87Å
170P98.8Very high98.8Very high52 Ų5241.1 Ų41.134%0.33820%0.203SC..  trans-53.9145.2174.9-25.835.7000112.3K131 D172 C173 V189K131-P170 HydrophobicContact CB-CG 4.02Å; K131-P170 HydrophobicContact CD-CG 4.41Å; P170-D172 VanDerWaalsContact CB-OD1 3.26Å; P170-D172 WeakPolarHBondContact CB-OD1 3.38Å; P170-D172 PolarHBondContact O-N 2.78Å; P170-C173 HydrophobicContact CB-CB 4.43Å; P170-C173 WeakPolarHBondContact O-CB 3.39Å; P170-C173 PolarHBondContact O-N 3.11Å; P170-V189 WeakPolarHBondContact O-CB 3.23Å
171E98.6Very high98.7Very high121 Ų12143.2 Ų43.257%0.56521%0.209SC*.THydrogen-bonded Turntrans-61.7-29.7-176.3-65.4-16315700113.3C173 G190 R193E171-C173 VanDerWaalsContact C-N 3.34Å; E171-G190 PolarHBondContact O-N 3.44Å; E171-R193 IonicContact OE1-CZ 3.57Å; E171-R193 IonicContact OE1-NH1 3.58Å; E171-R193 PolarHBondContact OE1-NH1 2.8Å
172D98.5Very high98.7Very high129 Ų12950.2 Ų50.269%0.6924%0.238SC*.THydrogen-bonded Turntrans-86.4-1176.965.1-27.2000113.8P170 L174P170-D172 VanDerWaalsContact CB-OD1 3.26Å; P170-D172 WeakPolarHBondContact CB-OD1 3.38Å; P170-D172 PolarHBondContact O-N 2.78Å; D172-L174 PolarHBondContact O-N 2.77Å
173C98.8Very high98.7Very high0 Ų053.5 Ų53.50%027%0.272CS..  trans-61.1121.9174-177.10000109.8K131 L169 P170 E171 T188 V189K131-C173 WeakPolarHBondContact O-CB 3.17Å; K131-C173 PolarHBondContact O-SG 3.43Å; L169-C173 HydrophobicContact CB-CB 4.15Å; P170-C173 HydrophobicContact CB-CB 4.43Å; P170-C173 WeakPolarHBondContact O-CB 3.39Å; P170-C173 PolarHBondContact O-N 3.11Å; E171-C173 VanDerWaalsContact C-N 3.34Å; C173-T188 VanDerWaalsContact O-CA 3.26Å; C173-T188 WeakPolarHBondContact O-CA 3.15Å; C173-V189 HydrophobicContact CB-CG2 3.79Å; C173-V189 PolarHBondContact O-N 3.18Å; C173-V189 VanDerWaalsContact O-N 3.09Å
174L98.9Very high98.6Very high59 Ų5954.6 Ų54.631%0.30928%0.277SS..EExtended strand (participates in β ladder)trans-73.5130.5177.8-63.6171.2000109.9S132 M133 A134 D172 Y176 V186 T187 T188S132-L174 PolarHBondContact O-N 3.39Å; M133-L174 CarbonylContact C-O 3.58Å; M133-L174 WeakPolarHBondContact CA-O 3.3Å; M133-L174 HydrophobicContact CG-CB 4.44Å; M133-L174 HydrophobicContact CG-CD1 4.48Å; A134-L174 PolarHBondContact N-O 3.35Å; D172-L174 PolarHBondContact O-N 2.77Å; L174-Y176 HydrophobicContact CB-CD2 4.2Å; L174-Y176 HydrophobicContact CB-CE2 3.58Å; L174-Y176 HydrophobicContact CD1-CE2 4.17Å; L174-V186 HydrophobicContact CB-CG2 3.97Å; L174-V186 HydrophobicContact CD2-CG2 3.86Å; L174-V186 HydrophobicContact CG-CG2 4.4Å; L174-T187 CarbonylContact C-O 3.59Å; L174-T187 WeakPolarHBondContact CA-O 3.48Å; L174-T188 HydrophobicContact CD2-CG2 3.91Å
175L98.9Very high98.7Very high0 Ų051.8 Ų51.80%027%0.269CS..EExtended strand (participates in β ladder)trans-106.4122.1178.1-57.3-178.2000109.5A134 T136 L140 V166 T187 V189 E192A134-L175 HydrophobicContact CB-CD2 3.9Å; A134-L175 WeakPolarHBondContact O-CA 3.42Å; T136-L175 HydrophobicContact CG2-CB 4.38Å; T136-L175 HydrophobicContact CG2-CD2 3.98Å; L140-L175 HydrophobicContact CD1-CD1 4.08Å; L140-L175 HydrophobicContact CD2-CB 4.24Å; L140-L175 HydrophobicContact CD2-CD1 3.74Å; V166-L175 HydrophobicContact CG1-CD1 3.98Å; V166-L175 HydrophobicContact CG1-CD2 3.91Å; L175-T187 HydrophobicContact CB-CG2 3.86Å; L175-T187 HydrophobicContact CD1-CG2 4.43Å; L175-T187 PolarHBondContact N-O 3.17Å; L175-T187 PolarHBondContact O-N 3.1Å; L175-V189 HydrophobicContact CD1-CG2 3.97Å; L175-V189 HydrophobicContact CD2-CG2 3.74Å; L175-V189 HydrophobicContact CG-CG2 4Å; L175-E192 HydrophobicContact CD1-CG 4.22Å
176Y98.9Very high98.7Very high21 Ų2153.7 Ų53.78%0.08228%0.28CS..EExtended strand (participates in β ladder)trans-115.2102.7-177.5-75.9-77000109.4F9 Y22 M133 A134 F135 T136 L174 V186F9-Y176 AromaticContact CE1-CE1 3.76Å; F9-Y176 HydrophobicContact CE1-CE1 3.76Å; F9-Y176 HydrophobicContact CE1-CE2 4.47Å; F9-Y176 AromaticContact CE1-CZ 3.68Å; F9-Y176 AromaticContact CZ-CD1 3.96Å; F9-Y176 HydrophobicContact CZ-CD1 3.96Å; F9-Y176 AromaticContact CZ-CE1 3.56Å; F9-Y176 HydrophobicContact CZ-CE1 3.56Å; F9-Y176 HydrophobicContact CZ-CE2 4.19Å; F9-Y176 HydrophobicContact CZ-CG 4.4Å; F9-Y176 AromaticContact CZ-CZ 3.68Å; Y22-Y176 HydrophobicContact CD1-CD1 4.4Å; Y22-Y176 AromaticContact CE1-CD1 3.55Å; Y22-Y176 HydrophobicContact CE1-CD1 3.55Å; Y22-Y176 HydrophobicContact CE1-CE1 4.46Å; Y22-Y176 AromaticContact CE1-CG 3.93Å; Y22-Y176 HydrophobicContact CE1-CG 3.93Å; M133-Y176 HydrophobicContact CB-CD2 4.39Å; M133-Y176 HydrophobicContact CB-CE2 4.34Å; M133-Y176 HydrophobicContact CE-CD2 3.78Å; M133-Y176 HydrophobicContact CE-CE2 3.14Å; M133-Y176 HydrophobicContact CG-CE2 4.1Å; M133-Y176 HydrophobicContact SD-CE2 4.44Å; A134-Y176 PolarHBondContact O-N 3.09Å; F135-Y176 CarbonylContact C-O 3.57Å; F135-Y176 VanDerWaalsContact CA-O 3.27Å; F135-Y176 WeakPolarHBondContact CA-O 3.25Å; F135-Y176 HydrophobicContact CD1-CG 4.27Å; F135-Y176 HydrophobicContact CE1-CD2 4.1Å; F135-Y176 HydrophobicContact CE1-CG 4.05Å; T136-Y176 PolarHBondContact N-O 3.24Å; L174-Y176 HydrophobicContact CB-CD2 4.2Å; L174-Y176 HydrophobicContact CB-CE2 3.58Å; L174-Y176 HydrophobicContact CD1-CE2 4.17Å; Y176-V186 HydrophobicContact CD1-CB 4.26Å; Y176-V186 HydrophobicContact CD1-CG2 4.08Å; Y176-V186 HydrophobicContact CD2-CG2 4.41Å; Y176-V186 HydrophobicContact CE1-CB 3.77Å; Y176-V186 HydrophobicContact CE1-CG2 3.62Å; Y176-V186 HydrophobicContact CE2-CG2 3.94Å; Y176-V186 HydrophobicContact CG-CG2 4.48Å
177P98.9Very high98.7Very high1 Ų153.8 Ų53.81%0.00628%0.281CS..EExtended strand (participates in β ladder)trans-77164.3-17735.5-39.4000112.1Y20 Y22 L141 I142 H179Y20-P177 HydrophobicContact CD2-CG 4.38Å; Y22-P177 WeakPolarHBondContact CE2-O 3.31Å; Y22-P177 PolarHBondContact OH-O 3.14Å; L141-P177 HydrophobicContact CD2-CB 3.79Å; I142-P177 HydrophobicContact CD1-CG 4.05Å; I142-P177 HydrophobicContact CG1-CG 4.02Å; P177-H179 VanDerWaalsContact C-N 3.28Å; P177-H179 WeakPolarHBondContact CB-O 3.23Å; P177-H179 WeakPolarHBondContact CG-O 3.31Å
178A98.9Very high98.7Very high1 Ų154.5 Ų54.51%0.00829%0.287CS..SBendtrans-71.8-24.916900000112.4T19 Y20 G137T19-A178 CarbonylContact C-O 3.54Å; T19-A178 WeakPolarHBondContact CA-O 3.3Å; Y20-A178 PolarHBondContact N-O 3.26Å; G137-A178 PolarHBondContact O-N 2.77Å
179H98.9Very high98.7Very high0 Ų047.9 Ų47.90%026%0.256CS..BIsolated β-bridgetrans-137.4151.5-177.6-59.995.9000113.1S18 T19 D67 D138 L141 P177 Y181S18-H179 WeakPolarHBondContact O-CA 3.41Å; S18-H179 PolarHBondContact O-CD2 2.87Å; T19-H179 PolarHBondContact OG1-CD2 2.92Å; T19-H179 PolarHBondContact OG1-NE2 2.82Å; D67-H179 IonicContact OD1-CE1 3.94Å; D67-H179 IonicContact OD1-NE2 2.74Å; D67-H179 IonicContact OD2-CD2 2.69Å; D67-H179 IonicContact OD2-CE1 3.07Å; D67-H179 IonicContact OD2-NE2 2.89Å; D67-H179 PolarHBondContact OD2-NE2 3.35Å; D138-H179 VanDerWaalsContact CG-ND1 3.27Å; D138-H179 IonicContact OD1-CE1 3.6Å; D138-H179 IonicContact OD1-CG 3.91Å; D138-H179 IonicContact OD1-ND1 2.65Å; D138-H179 PolarHBondContact OD1-ND1 3.15Å; D138-H179 IonicContact OD2-CE1 3.69Å; D138-H179 PolarHBondContact OD2-CE1 3.2Å; D138-H179 IonicContact OD2-ND1 3.34Å; D138-H179 PolarHBondContact OD2-ND1 3.21Å; L141-H179 HydrophobicContact CD2-CB 4.38Å; P177-H179 VanDerWaalsContact C-N 3.28Å; P177-H179 WeakPolarHBondContact CB-O 3.23Å; P177-H179 WeakPolarHBondContact CG-O 3.31Å; H179-Y181 HydrophobicContact CB-CE1 4.32Å; H179-Y181 HydrophobicContact CB-CE2 4.19Å
180D98.8Very high98.7Very high10 Ų1048.1 Ų48.15%0.05326%0.262CS..  trans-146.3140.9160.8-177.8-92.6000110.3S18 Y20 K182 G183 Q184S18-D180 WeakPolarHBondContact CB-O 3.45Å; Y20-D180 HydrophobicContact CE2-CB 3.6Å; D180-K182 VanDerWaalsContact OD1-C 3.31Å; D180-K182 WeakPolarHBondContact OD1-CA 3.34Å; D180-K182 PolarHBondContact OD1-N 2.96Å; D180-G183 PolarHBondContact OD1-N 3.22Å; D180-Q184 WeakPolarHBondContact CB-O 3.45Å; D180-Q184 PolarHBondContact OD1-N 3.49Å
181Y97.9Very high98.7Very high146 Ų14649.1 Ų49.157%0.57326%0.262SS*.SBendtrans-115.412.9-175.2-49-72.3000112.8L141 H179L141-Y181 HydrophobicContact CD1-CE2 4.35Å; H179-Y181 HydrophobicContact CB-CE1 4.32Å; H179-Y181 HydrophobicContact CB-CE2 4.19Å
182K98.1Very high98.7Very high158 Ų15843.4 Ų43.469%0.68724%0.235SC*.SBendtrans-130.53-173.6-65.1-179.4-175.7170.70113.5D180 Q184D180-K182 VanDerWaalsContact OD1-C 3.31Å; D180-K182 WeakPolarHBondContact OD1-CA 3.34Å; D180-K182 PolarHBondContact OD1-N 2.96Å; K182-Q184 HydrophobicContact CB-CG 4.2Å
183G97.8Very high98.7Very high70 Ų7042.7 Ų42.772%0.72222%0.223SC*.SBendtrans79.317.5-177.100000114.1D180D180-G183 PolarHBondContact OD1-N 3.22Å
184Q98.6Very high98.7Very high70 Ų7050 Ų5033%0.32725%0.254SS..  trans-89.7140.1175.2-49.1-174-90.600109.8Y20 I142 D180 K182Y20-Q184 WeakPolarHBondContact CE2-O 3.43Å; Y20-Q184 PolarHBondContact OH-O 3.04Å; I142-Q184 HydrophobicContact CB-CB 4.44Å; I142-Q184 HydrophobicContact CD1-CB 3.66Å; I142-Q184 HydrophobicContact CG2-CB 4.06Å; I142-Q184 HydrophobicContact CG2-CG 4.44Å; D180-Q184 WeakPolarHBondContact CB-O 3.45Å; D180-Q184 PolarHBondContact OD1-N 3.49Å; K182-Q184 HydrophobicContact CB-CG 4.2Å
185T98.8Very high98.7Very high69 Ų6951.7 Ų51.742%0.42326%0.261SS..  trans-110.3-27.6-171.2540000114Q11Q11-T185 PolarHBondContact NE2-O 3.25Å; Q11-T185 PolarHBondContact OE1-O 2.83Å
186V98.9Very high98.7Very high53 Ų5351.7 Ų51.732%0.32126%0.261SS..  trans-155.2153.3-176.565.70000110.8L174 Y176L174-V186 HydrophobicContact CB-CG2 3.97Å; L174-V186 HydrophobicContact CD2-CG2 3.86Å; L174-V186 HydrophobicContact CG-CG2 4.4Å; Y176-V186 HydrophobicContact CD1-CB 4.26Å; Y176-V186 HydrophobicContact CD1-CG2 4.08Å; Y176-V186 HydrophobicContact CD2-CG2 4.41Å; Y176-V186 HydrophobicContact CE1-CB 3.77Å; Y176-V186 HydrophobicContact CE1-CG2 3.62Å; Y176-V186 HydrophobicContact CE2-CG2 3.94Å; Y176-V186 HydrophobicContact CG-CG2 4.48Å
187T98.9Very high98.7Very high3 Ų354.2 Ų54.22%0.01828%0.28CS..EExtended strand (participates in β ladder)trans-138.4-169.6165.2-1670000109.9I142 R143 L174 L175 E191 E192I142-T187 HydrophobicContact CG1-CG2 3.91Å; R143-T187 PolarHBondContact NH1-OG1 3.35Å; L174-T187 CarbonylContact C-O 3.59Å; L174-T187 WeakPolarHBondContact CA-O 3.48Å; L175-T187 HydrophobicContact CB-CG2 3.86Å; L175-T187 HydrophobicContact CD1-CG2 4.43Å; L175-T187 PolarHBondContact N-O 3.17Å; L175-T187 PolarHBondContact O-N 3.1Å; T187-E191 VanDerWaalsContact CA-OE2 3.29Å; T187-E191 WeakPolarHBondContact CA-OE2 3.25Å; T187-E191 PolarHBondContact OG1-OE2 2.76Å; T187-E192 HydrophobicContact CG2-CG 3.47Å; T187-E192 VanDerWaalsContact CG2-CG 3.47Å; T187-E192 WeakPolarHBondContact CG2-OE1 3.43Å; T187-E192 PolarHBondContact OG1-OE1 3.2Å
188T98.9Very high98.6Very high27 Ų2757.2 Ų57.217%0.16629%0.291CS..EExtended strand (participates in β ladder)trans-130.7161176.757.30000110.9C173 L174 G190 E191 E192C173-T188 VanDerWaalsContact O-CA 3.26Å; C173-T188 WeakPolarHBondContact O-CA 3.15Å; L174-T188 HydrophobicContact CD2-CG2 3.91Å; T188-G190 VanDerWaalsContact C-N 3.3Å; T188-G190 PolarHBondContact O-N 3.4Å; T188-E191 PolarHBondContact N-OE2 3.28Å; T188-E191 PolarHBondContact O-N 3Å; T188-E191 VanDerWaalsContact OG1-CB 3.31Å; T188-E191 WeakPolarHBondContact OG1-CB 3.19Å; T188-E191 WeakPolarHBondContact OG1-CG 3.42Å; T188-E191 PolarHBondContact OG1-N 3.36Å; T188-E191 PolarHBondContact OG1-OE2 2.89Å; T188-E191 VanDerWaalsContact OG1-OE2 3.07Å; T188-E192 WeakPolarHBondContact O-CG 3.26Å; T188-E192 PolarHBondContact O-N 2.87Å
189V98.9Very high98.6Very high0 Ų057.1 Ų57.10%029%0.29CS..Hα-helixtrans-55.3-46.7172.3173.80000111.4F167 L169 P170 C173 L175 E191 E192 R193F167-V189 HydrophobicContact CD1-CG1 4.46Å; L169-V189 HydrophobicContact CB-CG2 3.87Å; P170-V189 WeakPolarHBondContact O-CB 3.23Å; C173-V189 HydrophobicContact CB-CG2 3.79Å; C173-V189 PolarHBondContact O-N 3.18Å; C173-V189 VanDerWaalsContact O-N 3.09Å; L175-V189 HydrophobicContact CD1-CG2 3.97Å; L175-V189 HydrophobicContact CD2-CG2 3.74Å; L175-V189 HydrophobicContact CG-CG2 4Å; V189-E191 VanDerWaalsContact C-N 3.35Å; V189-E191 PolarHBondContact O-N 2.82Å; V189-E192 PolarHBondContact O-N 3.03Å; V189-R193 HydrophobicContact CG1-CG 4.21Å; V189-R193 WeakPolarHBondContact O-CB 3.27Å; V189-R193 VanDerWaalsContact O-CG 3.29Å; V189-R193 WeakPolarHBondContact O-CG 3.32Å; V189-R193 PolarHBondContact O-N 3.16Å
190G98.8Very high98.6Very high20 Ų2060.2 Ų60.221%0.20631%0.309CS..Hα-helixtrans-62.3-41.4-179.100000112.6E171 T188 K194E171-G190 PolarHBondContact O-N 3.44Å; T188-G190 VanDerWaalsContact C-N 3.3Å; T188-G190 PolarHBondContact O-N 3.4Å; G190-K194 WeakPolarHBondContact O-CB 3.49Å; G190-K194 PolarHBondContact O-N 2.93Å
191E98.9Very high98.6Very high74 Ų7463.3 Ų63.335%0.34632%0.322SS..Hα-helixtrans-63.9-47.6175.6-75.4178.4113.700112.3R143 T187 T188 V189 K194 H195R143-E191 IonicContact NH2-OE1 3.73Å; R143-E191 PolarHBondContact NH2-OE1 3.24Å; R143-E191 VanDerWaalsContact NH2-OE1 3.11Å; T187-E191 VanDerWaalsContact CA-OE2 3.29Å; T187-E191 WeakPolarHBondContact CA-OE2 3.25Å; T187-E191 PolarHBondContact OG1-OE2 2.76Å; T188-E191 PolarHBondContact N-OE2 3.28Å; T188-E191 PolarHBondContact O-N 3Å; T188-E191 VanDerWaalsContact OG1-CB 3.31Å; T188-E191 WeakPolarHBondContact OG1-CB 3.19Å; T188-E191 WeakPolarHBondContact OG1-CG 3.42Å; T188-E191 PolarHBondContact OG1-N 3.36Å; T188-E191 PolarHBondContact OG1-OE2 2.89Å; T188-E191 VanDerWaalsContact OG1-OE2 3.07Å; V189-E191 VanDerWaalsContact C-N 3.35Å; V189-E191 PolarHBondContact O-N 2.82Å; E191-K194 PolarHBondContact O-N 3.46Å; E191-H195 WeakPolarHBondContact O-CA 3.38Å; E191-H195 VanDerWaalsContact O-CB 3.25Å; E191-H195 WeakPolarHBondContact O-CB 3.1Å; E191-H195 PolarHBondContact O-CD2 2.85Å; E191-H195 PolarHBondContact O-N 2.67Å
192E98.9Very high98.6Very high0 Ų063.9 Ų63.90%033%0.328CS..Hα-helixtrans-69.6-37.6-177-67.8-63.5143.700112.3L140 R143 F167 L175 T187 T188 V189 K194 H195 N196L140-E192 HydrophobicContact CD1-CB 4.16Å; L140-E192 HydrophobicContact CD1-CG 4.33Å; L140-E192 HydrophobicContact CD2-CG 4.16Å; R143-E192 IonicContact CZ-OE1 3.8Å; R143-E192 PolarHBondContact N-OE1 3.03Å; R143-E192 PolarHBondContact N-OE2 3.45Å; R143-E192 IonicContact NH1-OE1 3.48Å; R143-E192 PolarHBondContact NH1-OE1 3.48Å; F167-E192 HydrophobicContact CE1-CB 3.96Å; F167-E192 HydrophobicContact CZ-CB 4.39Å; L175-E192 HydrophobicContact CD1-CG 4.22Å; T187-E192 HydrophobicContact CG2-CG 3.47Å; T187-E192 VanDerWaalsContact CG2-CG 3.47Å; T187-E192 WeakPolarHBondContact CG2-OE1 3.43Å; T187-E192 PolarHBondContact OG1-OE1 3.2Å; T188-E192 WeakPolarHBondContact O-CG 3.26Å; T188-E192 PolarHBondContact O-N 2.87Å; V189-E192 PolarHBondContact O-N 3.03Å; E192-K194 PolarHBondContact O-N 3.39Å; E192-H195 PolarHBondContact O-N 3.01Å; E192-N196 WeakPolarHBondContact O-CB 3.38Å; E192-N196 PolarHBondContact O-N 2.91Å; E192-N196 VanDerWaalsContact OE2-CB 3.28Å; E192-N196 WeakPolarHBondContact OE2-CB 3.27Å; E192-N196 PolarHBondContact OE2-ND2 3.5Å
193R98.6Very high98.6Very high114 Ų11458.6 Ų58.643%0.4331%0.307SS..Hα-helixtrans-59.6-26.6172.5-77.2178.368.7-147.8-4.7113.3F167 E171 V189 T200F167-R193 HydrophobicContact CB-CG 3.92Å; F167-R193 HydrophobicContact CD1-CG 3.46Å; F167-R193 VanDerWaalsContact CD1-CG 3.46Å; F167-R193 HydrophobicContact CD2-CG 3.73Å; F167-R193 HydrophobicContact CE1-CG 3.76Å; F167-R193 HydrophobicContact CE2-CG 4.02Å; F167-R193 HydrophobicContact CG-CG 3.44Å; F167-R193 VanDerWaalsContact CG-CG 3.44Å; F167-R193 HydrophobicContact CZ-CG 4.03Å; E171-R193 IonicContact OE1-CZ 3.57Å; E171-R193 IonicContact OE1-NH1 3.58Å; E171-R193 PolarHBondContact OE1-NH1 2.8Å; V189-R193 HydrophobicContact CG1-CG 4.21Å; V189-R193 WeakPolarHBondContact O-CB 3.27Å; V189-R193 VanDerWaalsContact O-CG 3.29Å; V189-R193 WeakPolarHBondContact O-CG 3.32Å; V189-R193 PolarHBondContact O-N 3.16Å; R193-T200 WeakPolarHBondContact O-CG2 3.48Å
194K98.7Very high98.7Very high153 Ų15361.7 Ų61.767%0.66530%0.302SS*.Hα-helixtrans-100.7-30.5-177.6-171.2176.5171.4-171.70113.3G190 E191 E192G190-K194 WeakPolarHBondContact O-CB 3.49Å; G190-K194 PolarHBondContact O-N 2.93Å; E191-K194 PolarHBondContact O-N 3.46Å; E192-K194 PolarHBondContact O-N 3.39Å
195H98.7Very high98.7Very high96 Ų9662.5 Ų62.544%0.44431%0.306SS..Hα-helixtrans-127.8-2.9-164.1-59.6-61.7000114.8E191 E192 P197E191-H195 WeakPolarHBondContact O-CA 3.38Å; E191-H195 VanDerWaalsContact O-CB 3.25Å; E191-H195 WeakPolarHBondContact O-CB 3.1Å; E191-H195 PolarHBondContact O-CD2 2.85Å; E191-H195 PolarHBondContact O-N 2.67Å; E192-H195 PolarHBondContact O-N 3.01Å; H195-P197 WeakPolarHBondContact O-CD 3.48Å
196N98.8Very high98.7Very high0 Ų059.2 Ų59.20%029%0.286CS..  trans-68.1115.7175.6-168.1-70000110.6G144 E192 R198 L199 T200G144-N196 PolarHBondContact N-ND2 3.38Å; G144-N196 PolarHBondContact O-ND2 2.77Å; E192-N196 WeakPolarHBondContact O-CB 3.38Å; E192-N196 PolarHBondContact O-N 2.91Å; E192-N196 VanDerWaalsContact OE2-CB 3.28Å; E192-N196 WeakPolarHBondContact OE2-CB 3.27Å; E192-N196 PolarHBondContact OE2-ND2 3.5Å; N196-R198 PolarHBondContact O-N 2.68Å; N196-R198 PolarHBondContact OD1-N 3.15Å; N196-L199 HydrophobicContact CB-CB 3.97Å; N196-L199 PolarHBondContact O-N 2.92Å; N196-L199 WeakPolarHBondContact OD1-CB 3.47Å; N196-L199 PolarHBondContact OD1-N 3.18Å; N196-T200 HydrophobicContact CB-CG2 4.39Å; N196-T200 VanDerWaalsContact O-CG2 3.23Å; N196-T200 WeakPolarHBondContact O-CG2 3.32Å; N196-T200 PolarHBondContact O-N 2.85Å; N196-T200 PolarHBondContact O-OG1 3.3Å
197P98.4Very high98.7Very high74 Ų7457.8 Ų57.848%0.48128%0.277SS..THydrogen-bonded Turntrans-65.7-17.1-170.927.5-35.7000114R143 H195 K201R143-P197 WeakPolarHBondContact O-CD 3.23Å; R143-P197 WeakPolarHBondContact O-CG 3.45Å; H195-P197 WeakPolarHBondContact O-CD 3.48Å; P197-K201 WeakPolarHBondContact O-CE 3.48Å
198R98.4Very high98.6Very high63 Ų6364.7 Ų64.724%0.23831%0.307CS..THydrogen-bonded Turntrans-103.9-49.4179-57.6178.9-174.7159.20.7111.2C145 N196 T200 K201 F206 I209C145-R198 PolarHBondContact O-NH1 2.94Å; C145-R198 VanDerWaalsContact O-NH1 3.07Å; N196-R198 PolarHBondContact O-N 2.68Å; N196-R198 PolarHBondContact OD1-N 3.15Å; R198-T200 VanDerWaalsContact C-N 3.33Å; R198-T200 PolarHBondContact O-N 3.1Å; R198-K201 VanDerWaalsContact O-CB 3.25Å; R198-K201 WeakPolarHBondContact O-CB 3.34Å; R198-K201 VanDerWaalsContact O-CG 3.27Å; R198-K201 WeakPolarHBondContact O-CG 3.4Å; R198-K201 PolarHBondContact O-N 2.96Å; R198-F206 HydrophobicContact CB-CD2 3.92Å; R198-F206 HydrophobicContact CB-CE2 3.95Å; R198-I209 HydrophobicContact CG-CG2 4.34Å
199L98.4Very high98.6Very high0 Ų065.9 Ų65.90%031%0.312CS..THydrogen-bonded Turntrans-80.3-11.5-169.4-65.2160.6000113.8L140 C145 I162 H163 F167 N196 K201 F206L140-L199 HydrophobicContact CD1-CD1 4.26Å; C145-L199 HydrophobicContact CB-CD1 4.2Å; I162-L199 HydrophobicContact CB-CD2 4.37Å; I162-L199 HydrophobicContact CD1-CD1 3.61Å; I162-L199 HydrophobicContact CD1-CD2 3.45Å; I162-L199 VanDerWaalsContact CD1-CD2 3.45Å; I162-L199 HydrophobicContact CD1-CG 4.18Å; I162-L199 HydrophobicContact CG2-CD1 4.11Å; I162-L199 HydrophobicContact CG2-CD2 4.31Å; H163-L199 PolarHBondContact CE1-O 3.49Å; H163-L199 PolarHBondContact NE2-O 3.35Å; F167-L199 HydrophobicContact CE2-CB 4.31Å; F167-L199 HydrophobicContact CZ-CB 4.15Å; N196-L199 HydrophobicContact CB-CB 3.97Å; N196-L199 PolarHBondContact O-N 2.92Å; N196-L199 WeakPolarHBondContact OD1-CB 3.47Å; N196-L199 PolarHBondContact OD1-N 3.18Å; L199-K201 VanDerWaalsContact C-N 3.26Å; L199-F206 HydrophobicContact CD2-CD2 4.07Å; L199-F206 HydrophobicContact CD2-CE2 3.54Å; L199-F206 HydrophobicContact CD2-CZ 4.01Å; L199-F206 HydrophobicContact CG-CE2 4.13Å
200T98.3Very high98.6Very high65 Ų6566.4 Ų66.440%0.39931%0.314SS..THydrogen-bonded Turntrans-83.7-2.6168.968.30000113R193 N196 R198R193-T200 WeakPolarHBondContact O-CG2 3.48Å; N196-T200 HydrophobicContact CB-CG2 4.39Å; N196-T200 VanDerWaalsContact O-CG2 3.23Å; N196-T200 WeakPolarHBondContact O-CG2 3.32Å; N196-T200 PolarHBondContact O-N 2.85Å; N196-T200 PolarHBondContact O-OG1 3.3Å; R198-T200 VanDerWaalsContact C-N 3.33Å; R198-T200 PolarHBondContact O-N 3.1Å
201K98.6Very high98.6Very high75 Ų7570.3 Ų70.333%0.32633%0.331SS..SBendtrans-80.4162.7175.2-55.6-49.5-167.1175.80110.3Y159 P197 R198 L199 E205 I209Y159-K201 VanDerWaalsContact CE2-O 3.32Å; Y159-K201 WeakPolarHBondContact CE2-O 3.24Å; Y159-K201 PolarHBondContact OH-O 3.42Å; Y159-K201 VanDerWaalsContact OH-O 3.1Å; P197-K201 WeakPolarHBondContact O-CE 3.48Å; R198-K201 VanDerWaalsContact O-CB 3.25Å; R198-K201 WeakPolarHBondContact O-CB 3.34Å; R198-K201 VanDerWaalsContact O-CG 3.27Å; R198-K201 WeakPolarHBondContact O-CG 3.4Å; R198-K201 PolarHBondContact O-N 2.96Å; L199-K201 VanDerWaalsContact C-N 3.26Å; K201-E205 HydrophobicContact CB-CB 4.05Å; K201-E205 HydrophobicContact CB-CG 4.01Å; K201-E205 VanDerWaalsContact CD-OE1 3.23Å; K201-E205 WeakPolarHBondContact CD-OE1 3.33Å; K201-E205 WeakPolarHBondContact CE-OE1 3.49Å; K201-E205 HydrophobicContact CG-CG 4.14Å; K201-E205 IonicContact NZ-OE1 3.54Å; K201-I209 HydrophobicContact CG-CD1 4.04Å
202K98.4Very high98.5Very high158 Ų15871.4 Ų71.469%0.68734%0.339SS*.  trans-66.6155167.8-65.4-175.8179-178.60109.8E204 E205 F206K202-E204 VanDerWaalsContact C-N 3.27Å; K202-E204 PolarHBondContact O-N 3.33Å; K202-E205 PolarHBondContact O-N 2.92Å; K202-F206 PolarHBondContact O-N 3.16Å
203L98.6Very high98.3Very high46 Ų4673.8 Ų73.824%0.24135%0.351CS..Hα-helixtrans-48.9-46.9-178.2173.360.9000112.6E156 Y159 E205 F206 V207E156-L203 HydrophobicContact CB-CD1 4.35Å; E156-L203 HydrophobicContact CG-CD1 4.38Å; Y159-L203 HydrophobicContact CD1-CB 4.12Å; Y159-L203 HydrophobicContact CD1-CD1 3.67Å; Y159-L203 HydrophobicContact CD1-CG 4.4Å; Y159-L203 HydrophobicContact CD2-CD1 4.26Å; Y159-L203 HydrophobicContact CE1-CB 3.96Å; Y159-L203 HydrophobicContact CE1-CD1 4.39Å; Y159-L203 HydrophobicContact CG-CB 4.48Å; Y159-L203 HydrophobicContact CG-CD1 3.6Å; L203-E205 VanDerWaalsContact C-N 3.34Å; L203-E205 PolarHBondContact O-N 2.82Å; L203-F206 WeakPolarHBondContact O-CB 3.4Å; L203-F206 PolarHBondContact O-N 3.35Å; L203-V207 HydrophobicContact CD1-CG2 3.89Å; L203-V207 HydrophobicContact CG-CG2 4.45Å; L203-V207 VanDerWaalsContact O-CG2 3.29Å; L203-V207 WeakPolarHBondContact O-CG2 3.24Å; L203-V207 PolarHBondContact O-N 3.2Å
204E98.6Very high98Very high135 Ų13575.1 Ų75.163%0.63137%0.367SS*.Hα-helixtrans-65.2-38.4-177-56.778.4-168.600112.1K202 K208K202-E204 VanDerWaalsContact C-N 3.27Å; K202-E204 PolarHBondContact O-N 3.33Å; E204-K208 WeakPolarHBondContact O-CB 3.35Å; E204-K208 PolarHBondContact O-N 2.86Å; E204-K208 VanDerWaalsContact O-N 3.11Å
205E98.6Very high97.8Very high88 Ų8871.5 Ų71.541%0.41136%0.355SS..Hα-helixtrans-71.4-39.9176.4-177.3-175.8169.300110.9K201 K202 L203 K208 I209K201-E205 HydrophobicContact CB-CB 4.05Å; K201-E205 HydrophobicContact CB-CG 4.01Å; K201-E205 VanDerWaalsContact CD-OE1 3.23Å; K201-E205 WeakPolarHBondContact CD-OE1 3.33Å; K201-E205 WeakPolarHBondContact CE-OE1 3.49Å; K201-E205 HydrophobicContact CG-CG 4.14Å; K201-E205 IonicContact NZ-OE1 3.54Å; K202-E205 PolarHBondContact O-N 2.92Å; L203-E205 VanDerWaalsContact C-N 3.34Å; L203-E205 PolarHBondContact O-N 2.82Å; E205-K208 PolarHBondContact O-N 3.01Å; E205-I209 HydrophobicContact CG-CD1 4.01Å; E205-I209 VanDerWaalsContact O-CG1 3.25Å; E205-I209 WeakPolarHBondContact O-CG1 3.41Å; E205-I209 PolarHBondContact O-N 3.38Å
206F98.8Very high97.7Very high0 Ų072 Ų720%037%0.366CS..Hα-helixtrans-58.8-51.6174.4173.5-95.2000111.7P155 L158 Y159 R198 L199 K202 L203 K208 I209 M210P155-F206 HydrophobicContact CB-CD1 4.26Å; P155-F206 HydrophobicContact CB-CE1 3.82Å; P155-F206 VanDerWaalsContact O-CE1 3.23Å; P155-F206 WeakPolarHBondContact O-CE1 3.09Å; L158-F206 HydrophobicContact CD2-CZ 4.19Å; L158-F206 HydrophobicContact CG-CZ 4.43Å; Y159-F206 HydrophobicContact CD2-CB 3.76Å; Y159-F206 AromaticContact CD2-CD1 3.78Å; Y159-F206 HydrophobicContact CD2-CD1 3.78Å; Y159-F206 HydrophobicContact CD2-CD2 4.22Å; Y159-F206 HydrophobicContact CD2-CE1 4.46Å; Y159-F206 AromaticContact CD2-CG 3.64Å; Y159-F206 HydrophobicContact CD2-CG 3.64Å; Y159-F206 HydrophobicContact CE2-CB 4.09Å; Y159-F206 HydrophobicContact CE2-CG 4.39Å; Y159-F206 HydrophobicContact CG-CD1 4.23Å; R198-F206 HydrophobicContact CB-CD2 3.92Å; R198-F206 HydrophobicContact CB-CE2 3.95Å; L199-F206 HydrophobicContact CD2-CD2 4.07Å; L199-F206 HydrophobicContact CD2-CE2 3.54Å; L199-F206 HydrophobicContact CD2-CZ 4.01Å; L199-F206 HydrophobicContact CG-CE2 4.13Å; K202-F206 PolarHBondContact O-N 3.16Å; L203-F206 WeakPolarHBondContact O-CB 3.4Å; L203-F206 PolarHBondContact O-N 3.35Å; F206-K208 VanDerWaalsContact C-N 3.33Å; F206-K208 PolarHBondContact O-N 3.19Å; F206-I209 WeakPolarHBondContact O-CB 3.32Å; F206-I209 PolarHBondContact O-N 3.03Å; F206-I209 VanDerWaalsContact O-N 3.12Å; F206-M210 HydrophobicContact CD1-CG 4.17Å; F206-M210 HydrophobicContact CD2-CG 4.26Å; F206-M210 HydrophobicContact CE1-CG 3.69Å; F206-M210 HydrophobicContact CE2-CG 3.82Å; F206-M210 HydrophobicContact CE2-SD 4.04Å; F206-M210 HydrophobicContact CG-CG 4.43Å; F206-M210 HydrophobicContact CZ-CG 3.52Å; F206-M210 HydrophobicContact CZ-SD 4.03Å; F206-M210 WeakPolarHBondContact O-CG 3.28Å; F206-M210 PolarHBondContact O-N 3.15Å
207V98.8Very high97.5Very high22 Ų2277 Ų7713%0.13339%0.388CS..Hα-helixtrans-56.9-49178.3171.20000110.1P155 E156 L203 I209 M210 D211P155-V207 HydrophobicContact CB-CB 4.48Å; P155-V207 HydrophobicContact CB-CG2 4.09Å; P155-V207 HydrophobicContact CG-CB 4.41Å; P155-V207 HydrophobicContact CG-CG1 4Å; P155-V207 HydrophobicContact CG-CG2 4.18Å; E156-V207 HydrophobicContact CG-CG2 3.81Å; L203-V207 HydrophobicContact CD1-CG2 3.89Å; L203-V207 HydrophobicContact CG-CG2 4.45Å; L203-V207 VanDerWaalsContact O-CG2 3.29Å; L203-V207 WeakPolarHBondContact O-CG2 3.24Å; L203-V207 PolarHBondContact O-N 3.2Å; V207-I209 VanDerWaalsContact C-N 3.31Å; V207-I209 PolarHBondContact O-N 3.12Å; V207-M210 PolarHBondContact O-N 2.69Å; V207-M210 VanDerWaalsContact O-N 3.15Å; V207-D211 WeakPolarHBondContact CG1-OD2 3.44Å; V207-D211 PolarHBondContact O-N 2.73Å
208K98.6Very high97.3Very high149 Ų14974.7 Ų74.765%0.64837%0.373SS*.Hα-helixtrans-58.2-41.4176.7-173.6178.4179.41800112.4E204 E205 F206 N212E204-K208 WeakPolarHBondContact O-CB 3.35Å; E204-K208 PolarHBondContact O-N 2.86Å; E204-K208 VanDerWaalsContact O-N 3.11Å; E205-K208 PolarHBondContact O-N 3.01Å; F206-K208 VanDerWaalsContact C-N 3.33Å; F206-K208 PolarHBondContact O-N 3.19Å; K208-N212 WeakPolarHBondContact O-CB 3.19Å; K208-N212 PolarHBondContact O-N 2.69Å; K208-N212 PolarHBondContact O-ND2 3.16Å
209I98.5Very high97.2Very high52 Ų5281.7 Ų81.727%0.26741%0.405SS..Hα-helixtrans-62.4-49.6176.5-71.8163000110.3R198 K201 E205 F206 V207 D211 N212 L213R198-I209 HydrophobicContact CG-CG2 4.34Å; K201-I209 HydrophobicContact CG-CD1 4.04Å; E205-I209 HydrophobicContact CG-CD1 4.01Å; E205-I209 VanDerWaalsContact O-CG1 3.25Å; E205-I209 WeakPolarHBondContact O-CG1 3.41Å; E205-I209 PolarHBondContact O-N 3.38Å; F206-I209 WeakPolarHBondContact O-CB 3.32Å; F206-I209 PolarHBondContact O-N 3.03Å; F206-I209 VanDerWaalsContact O-N 3.12Å; V207-I209 VanDerWaalsContact C-N 3.31Å; V207-I209 PolarHBondContact O-N 3.12Å; I209-D211 PolarHBondContact O-N 3.35Å; I209-N212 PolarHBondContact O-N 2.9Å; I209-L213 HydrophobicContact CG2-CD2 4.31Å; I209-L213 WeakPolarHBondContact O-CG 3.08Å; I209-L213 PolarHBondContact O-N 3.41Å
210M98.4Very high97Very high10 Ų1084.1 Ų84.15%0.04942%0.416CS..Hα-helixtrans-62.5-43.8-175.7-67.1-56.2-71.200112.2G146 T148 P155 F206 V207 N212 L213G146-M210 VanDerWaalsContact O-CE 3.24Å; G146-M210 WeakPolarHBondContact O-CE 3.28Å; T148-M210 HydrophobicContact CG2-CE 3.99Å; P155-M210 HydrophobicContact CB-CB 3.9Å; P155-M210 HydrophobicContact CB-CG 4.18Å; F206-M210 HydrophobicContact CD1-CG 4.17Å; F206-M210 HydrophobicContact CD2-CG 4.26Å; F206-M210 HydrophobicContact CE1-CG 3.69Å; F206-M210 HydrophobicContact CE2-CG 3.82Å; F206-M210 HydrophobicContact CE2-SD 4.04Å; F206-M210 HydrophobicContact CG-CG 4.43Å; F206-M210 HydrophobicContact CZ-CG 3.52Å; F206-M210 HydrophobicContact CZ-SD 4.03Å; F206-M210 WeakPolarHBondContact O-CG 3.28Å; F206-M210 PolarHBondContact O-N 3.15Å; V207-M210 PolarHBondContact O-N 2.69Å; V207-M210 VanDerWaalsContact O-N 3.15Å; M210-N212 PolarHBondContact O-N 3.27Å; M210-L213 HydrophobicContact CE-CD1 4.03Å; M210-L213 PolarHBondContact O-N 3.21Å; M210-L213 HydrophobicContact SD-CD1 3.84Å
211D97.8Very high96.9Very high102 Ų10281.8 Ų81.855%0.54540%0.4SS..Hα-helixtrans-65.7-19.8178.7-67.8-17.1000113.2V207 I209V207-D211 WeakPolarHBondContact CG1-OD2 3.44Å; V207-D211 PolarHBondContact O-N 2.73Å; I209-D211 PolarHBondContact O-N 3.35Å
212N97.5Very high96.9Very high98 Ų9883.4 Ų83.452%0.52441%0.413SS..THydrogen-bonded Turntrans-107.610.9-176.6-71.6-76.8000113.8K208 I209 M210 N214K208-N212 WeakPolarHBondContact O-CB 3.19Å; K208-N212 PolarHBondContact O-N 2.69Å; K208-N212 PolarHBondContact O-ND2 3.16Å; I209-N212 PolarHBondContact O-N 2.9Å; M210-N212 PolarHBondContact O-N 3.27Å; N212-N214 VanDerWaalsContact C-N 3.27Å; N212-N214 PolarHBondContact O-N 2.71Å; N212-N214 PolarHBondContact O-ND2 3.32Å
213L94.4Very high96.8Very high49 Ų4980.7 Ų80.726%0.25741%0.405SS..  trans-67.7-25.1178.1-67.3178000113.5I209 M210 L215I209-L213 HydrophobicContact CG2-CD2 4.31Å; I209-L213 WeakPolarHBondContact O-CG 3.08Å; I209-L213 PolarHBondContact O-N 3.41Å; M210-L213 HydrophobicContact CE-CD1 4.03Å; M210-L213 PolarHBondContact O-N 3.21Å; M210-L213 HydrophobicContact SD-CD1 3.84Å; L213-L215 HydrophobicContact CB-CD1 4.3Å; L213-L215 HydrophobicContact CB-CD2 4.42Å; L213-L215 HydrophobicContact CB-CG 3.89Å; L213-L215 HydrophobicContact CD1-CD1 4.28Å; L213-L215 PolarHBondContact O-N 2.84Å; L213-L215 VanDerWaalsContact O-N 3.15Å
214N93.5Very high96.7Very high142 Ų14278.6 Ų78.676%0.75939%0.394SS*.  trans47.742.5177-65.4-63.4000113.9N212N212-N214 VanDerWaalsContact C-N 3.27Å; N212-N214 PolarHBondContact O-N 2.71Å; N212-N214 PolarHBondContact O-ND2 3.32Å
215L94.5Very high96.7Very high78 Ų7873.4 Ų73.441%0.40837%0.371SS..PPolyproline II helixtrans-75.2145.3-177.1-61.2177.2000111R147 L213R147-L215 HydrophobicContact CB-CD1 4.35Å; R147-L215 PolarHBondContact NH2-O 2.63Å; L213-L215 HydrophobicContact CB-CD1 4.3Å; L213-L215 HydrophobicContact CB-CD2 4.42Å; L213-L215 HydrophobicContact CB-CG 3.89Å; L213-L215 HydrophobicContact CD1-CD1 4.28Å; L213-L215 PolarHBondContact O-N 2.84Å; L213-L215 VanDerWaalsContact O-N 3.15Å
216P95.5Very high96.7Very high106 Ų10672.2 Ų72.269%0.68837%0.372SS*.PPolyproline II helixtrans-59.7154.1172.927.3-34.8000110.9R147R147-P216 PolarHBondContact NH1-O 3.32Å; R147-P216 PolarHBondContact NH2-O 2.7Å
217K95.3Very high96.6Very high106 Ų10672.2 Ų72.246%0.46137%0.372SS..PPolyproline II helixtrans-52.4134.9170.3-176.2179.2-177.8-173.50109.6F150 K219 I221 D222F150-K217 HydrophobicContact CE1-CG 3.97Å; F150-K217 HydrophobicContact CZ-CB 4.13Å; F150-K217 HydrophobicContact CZ-CG 3.93Å; K217-K219 PolarHBondContact O-N 2.71Å; K217-I221 HydrophobicContact CD-CG2 4.27Å; K217-I221 HydrophobicContact CG-CG2 3.98Å; K217-D222 WeakPolarHBondContact CE-OD1 3.38Å; K217-D222 WeakPolarHBondContact CE-OD2 3.35Å; K217-D222 IonicContact NZ-OD1 2.81Å; K217-D222 PolarHBondContact NZ-OD1 3.11Å; K217-D222 IonicContact NZ-OD2 3.09Å; K217-D222 PolarHBondContact NZ-OD2 3.32Å
218P94.4Very high96.6Very high25 Ų2571.5 Ų71.516%0.16237%0.367CS..PPolyproline II helixtrans-59.4134.6178.2-16.226000111K220 I221P218-K220 VanDerWaalsContact C-N 3.3Å; P218-K220 PolarHBondContact O-N 2.89Å; P218-I221 HydrophobicContact CB-CB 4.11Å; P218-I221 HydrophobicContact CG-CB 4.35Å; P218-I221 HydrophobicContact CG-CD1 4.22Å; P218-I221 VanDerWaalsContact O-CG2 3.31Å; P218-I221 WeakPolarHBondContact O-CG2 3.39Å; P218-I221 PolarHBondContact O-N 3.42Å
219K94.8Very high96.6Very high209 Ų20967.4 Ų67.491%0.90935%0.352SS*.THydrogen-bonded Turntrans-60.9-34.9-168.4-66.8179.8-179.3175.40114K217K217-K219 PolarHBondContact O-N 2.71Å
220K95.5Very high96.5Very high52 Ų5269.8 Ų69.823%0.22636%0.364CS..THydrogen-bonded Turntrans-105.32.8-174.6-76.3-178.4170.9-178.60113.7E16 A66 D67 P218 D222 I223 A224E16-K220 WeakPolarHBondContact OE1-CE 3.26Å; E16-K220 IonicContact OE1-NZ 3.7Å; E16-K220 PolarHBondContact OE1-NZ 2.91Å; E16-K220 IonicContact OE2-NZ 3.11Å; E16-K220 PolarHBondContact OE2-NZ 3.26Å; A66-K220 CarbonylContact O-C 3.35Å; A66-K220 VanDerWaalsContact O-C 3.22Å; D67-K220 WeakPolarHBondContact O-CD 3.47Å; P218-K220 VanDerWaalsContact C-N 3.3Å; P218-K220 PolarHBondContact O-N 2.89Å; K220-D222 VanDerWaalsContact C-N 3.28Å; K220-D222 PolarHBondContact O-N 3.06Å; K220-D222 VanDerWaalsContact O-N 3.15Å; K220-I223 PolarHBondContact O-N 3.2Å; K220-A224 HydrophobicContact CB-CB 4.39Å; K220-A224 VanDerWaalsContact O-CB 3.3Å; K220-A224 WeakPolarHBondContact O-CB 3.49Å; K220-A224 PolarHBondContact O-N 3.08Å
221I96.6Very high96.4Very high15 Ų1569.8 Ų69.88%0.07737%0.365CS..Hα-helixtrans-57.7-38.4-170.8-167.4169000113.5A66 F150 Q151 K217 P218 I223 V225A66-I221 HydrophobicContact CB-CB 4.17Å; A66-I221 HydrophobicContact CB-CD1 4.14Å; A66-I221 HydrophobicContact CB-CG1 3.79Å; A66-I221 VanDerWaalsContact O-CA 3.25Å; A66-I221 WeakPolarHBondContact O-CA 3.29Å; A66-I221 PolarHBondContact O-N 2.9Å; A66-I221 VanDerWaalsContact O-N 3.09Å; F150-I221 HydrophobicContact CB-CD1 4.02Å; F150-I221 HydrophobicContact CD1-CD1 3.58Å; F150-I221 HydrophobicContact CE1-CD1 4.36Å; F150-I221 HydrophobicContact CG-CD1 3.99Å; Q151-I221 HydrophobicContact CG-CD1 4.4Å; K217-I221 HydrophobicContact CD-CG2 4.27Å; K217-I221 HydrophobicContact CG-CG2 3.98Å; P218-I221 HydrophobicContact CB-CB 4.11Å; P218-I221 HydrophobicContact CG-CB 4.35Å; P218-I221 HydrophobicContact CG-CD1 4.22Å; P218-I221 VanDerWaalsContact O-CG2 3.31Å; P218-I221 WeakPolarHBondContact O-CG2 3.39Å; P218-I221 PolarHBondContact O-N 3.42Å; I221-I223 PolarHBondContact O-N 3.41Å; I221-V225 HydrophobicContact CG1-CG2 3.65Å; I221-V225 WeakPolarHBondContact O-CB 3.49Å; I221-V225 PolarHBondContact O-N 2.93Å; I221-V225 VanDerWaalsContact O-N 3.14Å
222D96.9Very high96.3Very high109 Ų10965.1 Ų65.158%0.58334%0.341SS*.Hα-helixtrans-73-11.7-178.8-59.2-38.6000113.1K217 K220 P226K217-D222 WeakPolarHBondContact CE-OD1 3.38Å; K217-D222 WeakPolarHBondContact CE-OD2 3.35Å; K217-D222 IonicContact NZ-OD1 2.81Å; K217-D222 PolarHBondContact NZ-OD1 3.11Å; K217-D222 IonicContact NZ-OD2 3.09Å; K217-D222 PolarHBondContact NZ-OD2 3.32Å; K220-D222 VanDerWaalsContact C-N 3.28Å; K220-D222 PolarHBondContact O-N 3.06Å; K220-D222 VanDerWaalsContact O-N 3.15Å; D222-P226 WeakPolarHBondContact O-CG 3.43Å
223I96.6Very high95.9Very high102 Ų10263.7 Ų63.752%0.52333%0.333SS..Hα-helixtrans-106.9-50.5177.8-60.2171.5000109.7K220 I221 A227K220-I223 PolarHBondContact O-N 3.2Å; I221-I223 PolarHBondContact O-N 3.41Å; I223-A227 WeakPolarHBondContact O-CB 3.29Å; I223-A227 PolarHBondContact O-N 3.36Å
224A97.6Very high94.9Very high1 Ų165.8 Ų65.81%0.00834%0.342CS..Hα-helixtrans-65.1-50.3-174.700000112.1H68 K220 A227 N228H68-A224 WeakPolarHBondContact O-CB 3.47Å; K220-A224 HydrophobicContact CB-CB 4.39Å; K220-A224 VanDerWaalsContact O-CB 3.3Å; K220-A224 WeakPolarHBondContact O-CB 3.49Å; K220-A224 PolarHBondContact O-N 3.08Å; A224-A227 WeakPolarHBondContact O-CB 3.25Å; A224-A227 PolarHBondContact O-N 3.35Å; A224-N228 VanDerWaalsContact O-CB 3.23Å; A224-N228 WeakPolarHBondContact O-CB 3.38Å; A224-N228 PolarHBondContact O-N 3.31Å; A224-N228 PolarHBondContact O-ND2 3.42Å
225V97.9Very high93Very high26 Ų2670.8 Ų70.816%0.15837%0.369CS..Hα-helixtrans-62.8-49.3-175.5174.70000111.6A66 Q151 I221 A227 N228 L229A66-V225 HydrophobicContact CB-CG2 3.94Å; Q151-V225 HydrophobicContact CG-CG2 4.4Å; I221-V225 HydrophobicContact CG1-CG2 3.65Å; I221-V225 WeakPolarHBondContact O-CB 3.49Å; I221-V225 PolarHBondContact O-N 2.93Å; I221-V225 VanDerWaalsContact O-N 3.14Å; V225-A227 VanDerWaalsContact C-N 3.31Å; V225-A227 PolarHBondContact O-N 3.45Å; V225-N228 PolarHBondContact O-N 3.12Å; V225-L229 HydrophobicContact CG1-CD1 4.15Å; V225-L229 HydrophobicContact CG1-CG 4.36Å; V225-L229 VanDerWaalsContact O-CG 3.31Å; V225-L229 WeakPolarHBondContact O-CG 3.38Å; V225-L229 PolarHBondContact O-N 3.14Å
226P97.8Very high93Very high64 Ų6470.5 Ų70.542%0.41637%0.367SS..Hα-helixtrans-58.6-40.2175.2-26.136.3000113.5D222D222-P226 WeakPolarHBondContact O-CG 3.43Å
227A97.9Very high92.8Very high0 Ų068.6 Ų68.60%035%0.35CS..Hα-helixtrans-62.3-46.1175.600000111.8V69 I223 A224 V225 L230 C231 G232 Q234V69-A227 HydrophobicContact CB-CB 4.41Å; V69-A227 HydrophobicContact CG1-CB 3.77Å; V69-A227 HydrophobicContact CG2-CB 3.83Å; I223-A227 WeakPolarHBondContact O-CB 3.29Å; I223-A227 PolarHBondContact O-N 3.36Å; A224-A227 WeakPolarHBondContact O-CB 3.25Å; A224-A227 PolarHBondContact O-N 3.35Å; V225-A227 VanDerWaalsContact C-N 3.31Å; V225-A227 PolarHBondContact O-N 3.45Å; A227-L230 CarbonylContact O-C 3.45Å; A227-L230 WeakPolarHBondContact O-CA 3.43Å; A227-L230 PolarHBondContact O-N 3.45Å; A227-C231 PolarHBondContact O-N 3.47Å; A227-G232 WeakPolarHBondContact O-CA 3.47Å; A227-G232 PolarHBondContact O-N 2.6Å; A227-Q234 VanDerWaalsContact CB-CD 3.5Å; A227-Q234 HydrophobicContact CB-CG 3.77Å; A227-Q234 VanDerWaalsContact CB-NE2 3.27Å
228N98.4Very high92.7Very high6 Ų666.5 Ų66.53%0.03234%0.343CS..Hα-helixtrans-73.2-30.4-172.1-69-17.2000112C64 H65 H68 V69 T70 A224 V225 L230 C231C64-N228 VanDerWaalsContact SG-CB 3.54Å; H65-N228 PolarHBondContact O-ND2 2.75Å; H68-N228 PolarHBondContact O-ND2 2.65Å; V69-N228 WeakPolarHBondContact CA-OD1 3.45Å; T70-N228 WeakPolarHBondContact CG2-OD1 3.39Å; T70-N228 PolarHBondContact N-OD1 2.95Å; A224-N228 VanDerWaalsContact O-CB 3.23Å; A224-N228 WeakPolarHBondContact O-CB 3.38Å; A224-N228 PolarHBondContact O-N 3.31Å; A224-N228 PolarHBondContact O-ND2 3.42Å; V225-N228 PolarHBondContact O-N 3.12Å; N228-L230 PolarHBondContact O-N 3.42Å; N228-C231 PolarHBondContact O-N 2.74Å; N228-C231 VanDerWaalsContact O-N 3.11Å
229L97.9Very high92.6Very high64 Ų6468.9 Ų68.934%0.33535%0.354SS..Hα-helixtrans-59.3-24.1168.6-71.5172.4000112.7A92 S93 V225A92-L229 WeakPolarHBondContact CA-O 3.23Å; A92-L229 HydrophobicContact CB-CD2 4.21Å; S93-L229 PolarHBondContact N-O 3.3Å; V225-L229 HydrophobicContact CG1-CD1 4.15Å; V225-L229 HydrophobicContact CG1-CG 4.36Å; V225-L229 VanDerWaalsContact O-CG 3.31Å; V225-L229 WeakPolarHBondContact O-CG 3.38Å; V225-L229 PolarHBondContact O-N 3.14Å
230L97.6Very high92.5Very high101 Ų10160.2 Ų60.253%0.52932%0.319SS..THydrogen-bonded Turntrans-108.430.7177.8-58.4177.7000112.2A227 N228 G232 L233A227-L230 CarbonylContact O-C 3.45Å; A227-L230 WeakPolarHBondContact O-CA 3.43Å; A227-L230 PolarHBondContact O-N 3.45Å; N228-L230 PolarHBondContact O-N 3.42Å; L230-G232 PolarHBondContact O-N 2.88Å; L230-L233 WeakPolarHBondContact CB-O 3.32Å; L230-L233 WeakPolarHBondContact O-CB 3.48Å; L230-L233 PolarHBondContact O-N 3.16Å
231C96.9Very high92.2Very high10 Ų1060.7 Ų60.77%0.06833%0.326CS..THydrogen-bonded Turntrans60.427.9177.6-162.70000113.7T72 G73 S84 S93 A227 N228 L233T72-C231 PolarHBondContact OG1-SG 2.87Å; T72-C231 VanDerWaalsContact OG1-SG 3.38Å; G73-C231 WeakPolarHBondContact CA-O 3.38Å; G73-C231 PolarHBondContact N-O 3.13Å; S84-C231 VanDerWaalsContact CB-SG 3.51Å; S84-C231 PolarHBondContact OG-SG 2.81Å; S93-C231 WeakPolarHBondContact O-CB 3.44Å; A227-C231 PolarHBondContact O-N 3.47Å; N228-C231 PolarHBondContact O-N 2.74Å; N228-C231 VanDerWaalsContact O-N 3.11Å; C231-L233 PolarHBondContact O-N 3.19Å
232G94.8Very high91.9Very high4 Ų464 Ų644%0.04134%0.343CS..THydrogen-bonded Turntrans73.18.1-176.800000113.9A227 L230A227-G232 WeakPolarHBondContact O-CA 3.47Å; A227-G232 PolarHBondContact O-N 2.6Å; L230-G232 PolarHBondContact O-N 2.88Å
233L88.6Confident91.6Very high69 Ų6960.5 Ų60.536%0.36133%0.325SS..  trans-89109.4173-58.1175.2000107.9L230 C231L230-L233 WeakPolarHBondContact CB-O 3.32Å; L230-L233 WeakPolarHBondContact O-CB 3.48Å; L230-L233 PolarHBondContact O-N 3.16Å; C231-L233 PolarHBondContact O-N 3.19Å
234Q73.8Confident91.1Very high93 Ų9357.1 Ų57.144%0.43531%0.309SS..  trans-112.9142.1164.4-67.7-176.5-38.500107.3A227A227-Q234 VanDerWaalsContact CB-CD 3.5Å; A227-Q234 HydrophobicContact CB-CG 3.77Å; A227-Q234 VanDerWaalsContact CB-NE2 3.27Å
235D54.5Low90.5Very high247 Ų24762.2 Ų62.2100%1.32134%0.336SS*.  trans-700169.8-66.3-36.6000111.4

Retrieved 235 of 235 residues in 68 ms (Link to these results)

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