A0A5K4F3C8_SCHMA Loading...

Aldedh domain-containing protein

AlphaFold DB , UniProt , Accession A0A5K4F3C8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 206 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
1M68.7Low94Very high87 Ų8743.6 Ų43.643%0.42927%0.268SS..  0131.80-166175.2-89.500108.5R35 P109 Q111M1-R35 PolarHBondContact O-NH1 3.44Å; M1-R35 PolarHBondContact O-NH2 3.32Å; M1-R35 VanDerWaalsContact O-NH2 3.14Å; M1-P109 VanDerWaalsContact SD-C 3.51Å; M1-P109 WeakPolarHBondContact SD-CA 3.23Å; M1-P109 HydrophobicContact SD-CB 3.51Å; M1-P109 VanDerWaalsContact SD-CB 3.51Å; M1-Q111 HydrophobicContact CE-CB 4.02Å
2V91.8Very high94.3Very high85 Ų8543.9 Ų43.952%0.51527%0.269SS..  trans-114.1149.9-173.4174.10000108.8H4 G5V2-H4 VanDerWaalsContact C-N 3.28Å; V2-H4 PolarHBondContact O-N 3.21Å; V2-H4 VanDerWaalsContact O-N 3.11Å; V2-G5 PolarHBondContact O-N 2.86Å
3N97Very high94.6Very high87 Ų8745.2 Ų45.247%0.46527%0.266SS..G310 helixtrans44.347.9175.7-168.331.8000114.1G5 Q6N3-G5 PolarHBondContact O-N 3.5Å; N3-Q6 PolarHBondContact ND2-O 2.87Å; N3-Q6 WeakPolarHBondContact O-CB 3.44Å; N3-Q6 PolarHBondContact O-N 2.88Å
4H96.9Very high94.9Very high32 Ų3245.1 Ų45.115%0.14826%0.263CS..G310 helixtrans6311.8177.1-39.182.5000114.8V2 Q6 Q47 G48 Q50 G108 P109V2-H4 VanDerWaalsContact C-N 3.28Å; V2-H4 PolarHBondContact O-N 3.21Å; V2-H4 VanDerWaalsContact O-N 3.11Å; H4-Q6 VanDerWaalsContact C-N 3.29Å; H4-Q6 HydrophobicContact CB-CG 4.32Å; H4-Q47 VanDerWaalsContact CD2-CG 3.45Å; H4-Q47 WeakPolarHBondContact CD2-CG 3.43Å; H4-G48 PolarHBondContact CD2-N 2.91Å; H4-G48 PolarHBondContact CD2-O 3.08Å; H4-G48 WeakPolarHBondContact NE2-CA 3.43Å; H4-G48 PolarHBondContact NE2-N 3.42Å; H4-Q50 PolarHBondContact O-OE1 3.33Å; H4-G108 CarbonylContact O-C 3.54Å; H4-G108 VanDerWaalsContact O-C 3.27Å; H4-G108 WeakPolarHBondContact O-CA 3.23Å; H4-P109 VanDerWaalsContact O-CD 3.27Å; H4-P109 WeakPolarHBondContact O-CD 3.22Å
5G97.7Very high95.1Very high4 Ų444.7 Ų44.74%0.04126%0.257CS..G310 helixtrans83.70.9-17000000114.3V2 N3 C7 F107 G108V2-G5 PolarHBondContact O-N 2.86Å; N3-G5 PolarHBondContact O-N 3.5Å; G5-C7 PolarHBondContact O-N 2.76Å; G5-F107 CarbonylContact O-C 3.55Å; G5-F107 WeakPolarHBondContact O-CA 3.15Å; G5-G108 PolarHBondContact O-N 2.84Å
6Q98.5Very high95.4Very high26 Ų2642.4 Ų42.412%0.12124%0.244CC..  trans-85.565.1176.7-54.5173.6135.800109.5N3 H4 F107N3-Q6 PolarHBondContact ND2-O 2.87Å; N3-Q6 WeakPolarHBondContact O-CB 3.44Å; N3-Q6 PolarHBondContact O-N 2.88Å; H4-Q6 VanDerWaalsContact C-N 3.29Å; H4-Q6 HydrophobicContact CB-CG 4.32Å; Q6-F107 VanDerWaalsContact C-CZ 3.46Å; Q6-F107 HydrophobicContact CB-CD1 3.91Å; Q6-F107 HydrophobicContact CB-CE1 3.62Å; Q6-F107 HydrophobicContact CB-CZ 4.19Å; Q6-F107 HydrophobicContact CG-CD1 4.13Å; Q6-F107 HydrophobicContact CG-CE1 4.28Å
7C97.5Very high95.5Very high24 Ų2445.2 Ų45.216%0.16225%0.254CS..  trans-142.8125.7-179.6-177.60000108.5G5 V9 A10 F107G5-C7 PolarHBondContact O-N 2.76Å; C7-V9 PolarHBondContact O-N 2.93Å; C7-V9 VanDerWaalsContact SG-CG2 3.52Å; C7-A10 WeakPolarHBondContact O-CB 3.49Å; C7-A10 PolarHBondContact O-N 3.03Å; C7-F107 VanDerWaalsContact C-CE2 3.47Å
8C97.1Very high95.7Very high68 Ų6844.3 Ų44.346%0.45925%0.254SS..THydrogen-bonded Turntrans-62.6-26.4-176.153.30000112.9L133C8-L133 HydrophobicContact CB-CD2 3.5Å
9V96.9Very high95.9Very high5 Ų547.9 Ų47.93%0.0328%0.279CS..THydrogen-bonded Turntrans-97.522.6174.2-69.40000112.9C7 G11 L133 W158 Y162 N163 F171C7-V9 PolarHBondContact O-N 2.93Å; C7-V9 VanDerWaalsContact SG-CG2 3.52Å; V9-G11 PolarHBondContact O-N 2.74Å; V9-L133 HydrophobicContact CG1-CB 4.28Å; V9-L133 HydrophobicContact CG1-CD2 3.64Å; V9-L133 HydrophobicContact CG1-CG 3.59Å; V9-W158 HydrophobicContact CB-CH2 3.89Å; V9-W158 HydrophobicContact CB-CZ3 4.34Å; V9-W158 HydrophobicContact CG1-CH2 3.98Å; V9-W158 HydrophobicContact CG2-CH2 4.14Å; V9-Y162 VanDerWaalsContact O-CE1 3.23Å; V9-Y162 WeakPolarHBondContact O-CE1 3.18Å; V9-Y162 PolarHBondContact O-OH 3.13Å; V9-N163 VanDerWaalsContact CG2-OD1 3.23Å; V9-N163 WeakPolarHBondContact CG2-OD1 3.43Å; V9-F171 HydrophobicContact CG1-CE2 3.67Å; V9-F171 HydrophobicContact CG1-CZ 3.44Å; V9-F171 VanDerWaalsContact CG1-CZ 3.44Å
10A96.5Very high96Very high33 Ų3349.7 Ų49.727%0.27329%0.286SS..  trans-56127.7174.200000110.3C7 T12C7-A10 WeakPolarHBondContact O-CB 3.49Å; C7-A10 PolarHBondContact O-N 3.03Å; A10-T12 HydrophobicContact CB-CG2 3.86Å; A10-T12 PolarHBondContact O-N 3.05Å
11G96Very high96.1Very high29 Ų2947.3 Ų47.330%0.29927%0.273SS..  trans-72.469.2172.700000111.2V9 I14 Y162V9-G11 PolarHBondContact O-N 2.74Å; G11-I14 WeakPolarHBondContact O-CG1 3.25Å; G11-Y162 VanDerWaalsContact CA-OH 3.22Å; G11-Y162 WeakPolarHBondContact CA-OH 3.41Å; G11-Y162 PolarHBondContact N-OH 3.45Å
12T96.7Very high97.6Very high47 Ų4748.2 Ų48.229%0.28828%0.28SS..  trans-73.8-28-173.2510000112.7A10 C112A10-T12 HydrophobicContact CB-CG2 3.86Å; A10-T12 PolarHBondContact O-N 3.05Å; T12-C112 VanDerWaalsContact O-CB 3.24Å; T12-C112 WeakPolarHBondContact O-CB 3.45Å; T12-C112 PolarHBondContact O-N 2.64Å
13R98.4Very high97.9Very high60 Ų6049.6 Ų49.623%0.22628%0.28CS..EExtended strand (participates in β ladder)trans-106.1107171.3-67-170.6-65.2150.74.1110.6F15 A102 L114 R125 A126R13-F15 HydrophobicContact CB-CE2 3.95Å; R13-A102 VanDerWaalsContact CD-O 3.25Å; R13-A102 WeakPolarHBondContact CD-O 2.94Å; R13-L114 HydrophobicContact CB-CD1 3.93Å; R13-L114 HydrophobicContact CG-CD1 4.25Å; R13-R125 PolarHBondContact NH1-O 2.99Å; R13-A126 PolarHBondContact NH2-O 3.17Å
14I98.5Very high97.9Very high44 Ų4448.2 Ų48.223%0.22627%0.272CS..EExtended strand (participates in β ladder)trans-105.3103.1178.5-54.9-176.2000109G11 V16 Q111 C112 I113 L114G11-I14 WeakPolarHBondContact O-CG1 3.25Å; I14-V16 HydrophobicContact CG2-CG2 3.9Å; I14-Q111 HydrophobicContact CD1-CG 3.56Å; I14-Q111 HydrophobicContact CG1-CG 4.4Å; I14-C112 PolarHBondContact N-O 3.06Å; I14-I113 WeakPolarHBondContact O-CA 3.39Å; I14-L114 PolarHBondContact O-N 3.08Å
15F98.8Very high98Very high39 Ų3947 Ų4717%0.17127%0.266CS..EExtended strand (participates in β ladder)trans-80.6123.3173.2-65.2-84.6000109.9R13 L114 F116 V122 R125R13-F15 HydrophobicContact CB-CE2 3.95Å; F15-L114 CarbonylContact C-O 3.57Å; F15-L114 WeakPolarHBondContact CA-O 3.29Å; F15-L114 HydrophobicContact CD1-CB 3.73Å; F15-L114 HydrophobicContact CE1-CB 3.87Å; F15-L114 HydrophobicContact CE1-CD2 3.84Å; F15-L114 HydrophobicContact CE1-CG 4.31Å; F15-L114 HydrophobicContact CG-CB 4.47Å; F15-L114 HydrophobicContact CZ-CD2 4.14Å; F15-F116 HydrophobicContact CB-CD1 3.71Å; F15-F116 HydrophobicContact CB-CE1 4.04Å; F15-V122 HydrophobicContact CB-CG2 3.51Å; F15-V122 HydrophobicContact CD1-CG2 4.02Å; F15-V122 HydrophobicContact CD2-CG2 4.21Å; F15-V122 HydrophobicContact CG-CG2 3.66Å; F15-R125 HydrophobicContact CE1-CB 4.01Å; F15-R125 HydrophobicContact CZ-CB 4.13Å
16V98.8Very high98.1Very high8 Ų850.5 Ų50.55%0.04828%0.282CS..EExtended strand (participates in β ladder)trans-123.1132178.1-177.40000110I14 I20 Y21 M24 I113 L114 K115 F116I14-V16 HydrophobicContact CG2-CG2 3.9Å; V16-I20 HydrophobicContact CG1-CD1 4.11Å; V16-I20 HydrophobicContact CG1-CG1 3.77Å; V16-Y21 HydrophobicContact CB-CD2 3.97Å; V16-Y21 HydrophobicContact CG1-CD2 4.41Å; V16-M24 HydrophobicContact CG1-CB 3.79Å; V16-M24 HydrophobicContact CG1-CG 3.67Å; V16-M24 HydrophobicContact CG2-CB 4.26Å; V16-I113 HydrophobicContact CB-CG2 4.49Å; V16-I113 HydrophobicContact CG2-CG2 3.89Å; V16-L114 PolarHBondContact N-O 2.98Å; V16-K115 WeakPolarHBondContact O-CA 3.13Å; V16-F116 WeakPolarHBondContact O-CD1 3.5Å; V16-F116 PolarHBondContact O-N 2.61Å; V16-F116 VanDerWaalsContact O-N 3.12Å
17Q98.5Very high98.1Very high90 Ų9054.7 Ų54.742%0.42130%0.299SS..EExtended strand (participates in β ladder)trans-69.1138.8-177-157.2-179.413.400110.6P19 I20 Y21 F116 N117Q17-P19 VanDerWaalsContact O-N 3.11Å; Q17-I20 WeakPolarHBondContact O-CG1 3.24Å; Q17-I20 PolarHBondContact O-N 2.82Å; Q17-I20 VanDerWaalsContact O-N 3.08Å; Q17-Y21 PolarHBondContact O-N 3.11Å; Q17-F116 CarbonylContact C-O 3.56Å; Q17-F116 WeakPolarHBondContact CA-O 3.39Å; Q17-F116 HydrophobicContact CB-CE1 3.89Å; Q17-F116 HydrophobicContact CB-CE2 3.94Å; Q17-F116 HydrophobicContact CB-CZ 3.57Å; Q17-F116 HydrophobicContact CG-CD2 4.25Å; Q17-F116 HydrophobicContact CG-CE2 3.74Å; Q17-F116 HydrophobicContact CG-CZ 3.93Å; Q17-N117 PolarHBondContact NE2-O 3.4Å; Q17-N117 VanDerWaalsContact NE2-O 3.1Å
18A98.6Very high98.1Very high30 Ų3054.7 Ų54.725%0.24830%0.298CS..G310 helixtrans-45.7-44.2-171.600000115.7I20 Y21 K115 F116A18-I20 PolarHBondContact O-N 2.91Å; A18-Y21 WeakPolarHBondContact O-CB 3.44Å; A18-Y21 PolarHBondContact O-N 3.06Å; A18-K115 HydrophobicContact CB-CD 4.16Å; A18-K115 HydrophobicContact CB-CG 4.13Å; A18-F116 PolarHBondContact N-O 3.42Å
19P98.6Very high98.2Very high113 Ų11354.4 Ų54.473%0.73429%0.289SS*.G310 helixtrans-63.5-23.5-176.7-24.836.3000115.3Q17Q17-P19 VanDerWaalsContact O-N 3.11Å
20I98.5Very high98.3Very high82 Ų8259.1 Ų59.142%0.42131%0.309SS..G310 helixtrans-113.82.6-179.262.8165.4000112.7V16 Q17 A18 D22 Q23 M24V16-I20 HydrophobicContact CG1-CD1 4.11Å; V16-I20 HydrophobicContact CG1-CG1 3.77Å; Q17-I20 WeakPolarHBondContact O-CG1 3.24Å; Q17-I20 PolarHBondContact O-N 2.82Å; Q17-I20 VanDerWaalsContact O-N 3.08Å; A18-I20 PolarHBondContact O-N 2.91Å; I20-D22 PolarHBondContact O-N 2.69Å; I20-Q23 PolarHBondContact O-N 3.17Å; I20-M24 HydrophobicContact CB-CG 4.5Å; I20-M24 HydrophobicContact CD1-CG 4.09Å; I20-M24 HydrophobicContact CG1-CG 4.29Å; I20-M24 WeakPolarHBondContact O-CB 3.33Å; I20-M24 WeakPolarHBondContact O-CG 3.35Å; I20-M24 PolarHBondContact O-N 3.39Å
21Y98.8Very high98.3Very high0 Ų062.8 Ų62.80%032%0.323CS..Hα-helixtrans-58.7-53.4-170178.8-90.5000112.8V16 Q17 A18 Q23 M24 V25 D94 I113 K115V16-Y21 HydrophobicContact CB-CD2 3.97Å; V16-Y21 HydrophobicContact CG1-CD2 4.41Å; Q17-Y21 PolarHBondContact O-N 3.11Å; A18-Y21 WeakPolarHBondContact O-CB 3.44Å; A18-Y21 PolarHBondContact O-N 3.06Å; Y21-Q23 VanDerWaalsContact C-N 3.3Å; Y21-Q23 PolarHBondContact O-N 2.99Å; Y21-M24 PolarHBondContact O-N 3.21Å; Y21-M24 VanDerWaalsContact O-N 3.12Å; Y21-V25 HydrophobicContact CD1-CG2 4.07Å; Y21-V25 HydrophobicContact CE1-CG2 3.73Å; Y21-V25 HydrophobicContact CE2-CG2 4.33Å; Y21-V25 WeakPolarHBondContact O-CG2 3.37Å; Y21-V25 PolarHBondContact O-N 3.15Å; Y21-D94 VanDerWaalsContact CE1-OD1 3.28Å; Y21-D94 WeakPolarHBondContact CE1-OD1 3.28Å; Y21-D94 VanDerWaalsContact OH-CA 3.32Å; Y21-D94 WeakPolarHBondContact OH-CA 3.46Å; Y21-D94 PolarHBondContact OH-N 2.94Å; Y21-D94 PolarHBondContact OH-OD1 3.21Å; Y21-I113 HydrophobicContact CD2-CG2 4.38Å; Y21-I113 HydrophobicContact CE2-CG2 3.73Å; Y21-K115 HydrophobicContact CD1-CD 4.45Å; Y21-K115 HydrophobicContact CD2-CB 3.6Å; Y21-K115 HydrophobicContact CD2-CD 4.42Å; Y21-K115 HydrophobicContact CD2-CG 3.81Å; Y21-K115 VanDerWaalsContact CE1-CE 3.47Å; Y21-K115 HydrophobicContact CE2-CB 3.57Å; Y21-K115 HydrophobicContact CE2-CG 4.28Å; Y21-K115 HydrophobicContact CG-CB 4.24Å; Y21-K115 HydrophobicContact CG-CD 4.21Å; Y21-K115 HydrophobicContact CG-CG 4.04Å
22D98.7Very high98.4Very high107 Ų10762.1 Ų62.157%0.57232%0.315SS*.Hα-helixtrans-64.9-38.1-176.8-63.3-34000111.4I20 M24 V25 E26I20-D22 PolarHBondContact O-N 2.69Å; D22-M24 VanDerWaalsContact C-N 3.33Å; D22-M24 PolarHBondContact O-N 2.87Å; D22-V25 PolarHBondContact O-N 3.08Å; D22-E26 WeakPolarHBondContact O-CB 3.36Å; D22-E26 PolarHBondContact O-N 3.03Å
23Q98.6Very high98.5Very high113 Ų11364.8 Ų64.853%0.52832%0.324SS..Hα-helixtrans-62.8-40.8175-170.5-17429.100111.5I20 Y21 K27I20-Q23 PolarHBondContact O-N 3.17Å; Y21-Q23 VanDerWaalsContact C-N 3.3Å; Y21-Q23 PolarHBondContact O-N 2.99Å; Q23-K27 WeakPolarHBondContact O-CG 3.35Å; Q23-K27 PolarHBondContact O-N 3.42Å
24M98.4Very high98.5Very high59 Ų5968.8 Ų68.829%0.29135%0.345SS..Hα-helixtrans-69-42.4177.7-76-61.7-64.700112.1V16 I20 Y21 D22 E26 K27 L28V16-M24 HydrophobicContact CG1-CB 3.79Å; V16-M24 HydrophobicContact CG1-CG 3.67Å; V16-M24 HydrophobicContact CG2-CB 4.26Å; I20-M24 HydrophobicContact CB-CG 4.5Å; I20-M24 HydrophobicContact CD1-CG 4.09Å; I20-M24 HydrophobicContact CG1-CG 4.29Å; I20-M24 WeakPolarHBondContact O-CB 3.33Å; I20-M24 WeakPolarHBondContact O-CG 3.35Å; I20-M24 PolarHBondContact O-N 3.39Å; Y21-M24 PolarHBondContact O-N 3.21Å; Y21-M24 VanDerWaalsContact O-N 3.12Å; D22-M24 VanDerWaalsContact C-N 3.33Å; D22-M24 PolarHBondContact O-N 2.87Å; M24-E26 VanDerWaalsContact C-N 3.31Å; M24-E26 PolarHBondContact O-N 3.05Å; M24-K27 PolarHBondContact O-N 3.44Å; M24-L28 WeakPolarHBondContact O-CB 3.42Å; M24-L28 VanDerWaalsContact O-CG 3.3Å; M24-L28 WeakPolarHBondContact O-CG 3.41Å; M24-L28 PolarHBondContact O-N 2.86Å
25V98.8Very high98.4Very high6 Ų669 Ų694%0.03634%0.343CS..Hα-helixtrans-57.3-46.9174.9172.30000110.4Y21 D22 K27 L28 K29 V74 A93 I113Y21-V25 HydrophobicContact CD1-CG2 4.07Å; Y21-V25 HydrophobicContact CE1-CG2 3.73Å; Y21-V25 HydrophobicContact CE2-CG2 4.33Å; Y21-V25 WeakPolarHBondContact O-CG2 3.37Å; Y21-V25 PolarHBondContact O-N 3.15Å; D22-V25 PolarHBondContact O-N 3.08Å; V25-K27 PolarHBondContact O-N 3.47Å; V25-L28 PolarHBondContact O-N 3.44Å; V25-K29 WeakPolarHBondContact O-CB 3.18Å; V25-K29 PolarHBondContact O-N 2.9Å; V25-V74 HydrophobicContact CG1-CG1 4.12Å; V25-V74 HydrophobicContact CG1-CG2 3.93Å; V25-A93 HydrophobicContact CG1-CB 3.93Å; V25-A93 HydrophobicContact CG2-CB 3.97Å; V25-I113 HydrophobicContact CB-CD1 4.43Å; V25-I113 HydrophobicContact CG2-CD1 3.95Å; V25-I113 HydrophobicContact CG2-CG2 4.13Å
26E98.8Very high98.3Very high77 Ų7771.4 Ų71.436%0.3635%0.354SS..Hα-helixtrans-64.7-40.1179.3177.656.2-159.300112.7D22 M24 K30D22-E26 WeakPolarHBondContact O-CB 3.36Å; D22-E26 PolarHBondContact O-N 3.03Å; M24-E26 VanDerWaalsContact C-N 3.31Å; M24-E26 PolarHBondContact O-N 3.05Å; E26-K30 PolarHBondContact O-N 3.34Å; E26-K30 VanDerWaalsContact O-N 3.15Å; E26-K30 WeakPolarHBondContact OE1-CE 3.28Å; E26-K30 IonicContact OE1-NZ 3.37Å; E26-K30 PolarHBondContact OE1-NZ 3.03Å
27K98.5Very high98.3Very high114 Ų11472.3 Ų72.350%0.49636%0.359SS..Hα-helixtrans-65.8-43.3175.3-76.3-177.8176.8-169.20112.1Q23 M24 V25 K30 L31Q23-K27 WeakPolarHBondContact O-CG 3.35Å; Q23-K27 PolarHBondContact O-N 3.42Å; M24-K27 PolarHBondContact O-N 3.44Å; V25-K27 PolarHBondContact O-N 3.47Å; K27-K30 PolarHBondContact O-N 3.44Å; K27-L31 WeakPolarHBondContact O-CG 3.15Å; K27-L31 PolarHBondContact O-N 2.78Å; K27-L31 VanDerWaalsContact O-N 3.08Å
28L98Very high98.3Very high25 Ų2568.9 Ų68.913%0.13135%0.348CS..Hα-helixtrans-67.1-38.1179.3-72.4173.8000111.8M24 V25 L31 A32 I113M24-L28 WeakPolarHBondContact O-CB 3.42Å; M24-L28 VanDerWaalsContact O-CG 3.3Å; M24-L28 WeakPolarHBondContact O-CG 3.41Å; M24-L28 PolarHBondContact O-N 2.86Å; V25-L28 PolarHBondContact O-N 3.44Å; L28-L31 PolarHBondContact O-N 3.34Å; L28-A32 WeakPolarHBondContact O-CB 3.36Å; L28-A32 PolarHBondContact O-N 3.09Å; L28-I113 HydrophobicContact CB-CD1 4.18Å; L28-I113 HydrophobicContact CD1-CD1 3.51Å; L28-I113 HydrophobicContact CD1-CG1 4Å; L28-I113 HydrophobicContact CG-CD1 4.49Å
29K98.5Very high98.2Very high61 Ų6171.5 Ų71.527%0.26536%0.358SS..Hα-helixtrans-54.1-55.4170178.2-173.9175.1-176.90111.4V25 L31 A32 E33 V74 T75V25-K29 WeakPolarHBondContact O-CB 3.18Å; V25-K29 PolarHBondContact O-N 2.9Å; K29-L31 VanDerWaalsContact C-N 3.3Å; K29-L31 PolarHBondContact O-N 3.29Å; K29-A32 WeakPolarHBondContact O-CB 3.22Å; K29-A32 PolarHBondContact O-N 3.43Å; K29-A32 VanDerWaalsContact O-N 3.08Å; K29-E33 WeakPolarHBondContact CE-OE1 2.91Å; K29-E33 HydrophobicContact CG-CG 4.45Å; K29-E33 IonicContact NZ-OE1 3.99Å; K29-E33 WeakPolarHBondContact O-CG 3.46Å; K29-E33 PolarHBondContact O-N 2.97Å; K29-V74 HydrophobicContact CB-CG1 3.71Å; K29-V74 HydrophobicContact CD-CG1 3.76Å; K29-V74 HydrophobicContact CG-CG1 3.79Å; K29-T75 HydrophobicContact CG-CG2 4.27Å
30K98.5Very high98.2Very high105 Ų10569.9 Ų69.946%0.45735%0.348SS..Hα-helixtrans-56.6-43.9-179.4-77.9171.4167.7140.10112.1E26 K27 E33 Q34E26-K30 PolarHBondContact O-N 3.34Å; E26-K30 VanDerWaalsContact O-N 3.15Å; E26-K30 WeakPolarHBondContact OE1-CE 3.28Å; E26-K30 IonicContact OE1-NZ 3.37Å; E26-K30 PolarHBondContact OE1-NZ 3.03Å; K27-K30 PolarHBondContact O-N 3.44Å; K30-E33 PolarHBondContact O-N 3.09Å; K30-Q34 WeakPolarHBondContact O-CB 3.41Å; K30-Q34 WeakPolarHBondContact O-CG 3.21Å; K30-Q34 PolarHBondContact O-N 2.71Å
31L97.8Very high98.2Very high110 Ų11075 Ų7558%0.57637%0.367SS*.Hα-helixtrans-65.7-37.1177.5-70.4173000112.7K27 L28 K29 R35K27-L31 WeakPolarHBondContact O-CG 3.15Å; K27-L31 PolarHBondContact O-N 2.78Å; K27-L31 VanDerWaalsContact O-N 3.08Å; L28-L31 PolarHBondContact O-N 3.34Å; K29-L31 VanDerWaalsContact C-N 3.3Å; K29-L31 PolarHBondContact O-N 3.29Å; L31-R35 PolarHBondContact O-N 3.09Å
32A98Very high98.1Very high14 Ų1478.2 Ų78.212%0.11639%0.386CS..Hα-helixtrans-67.7-42.717600000111.7L28 K29 Q34 R35 T75 P89 V91L28-A32 WeakPolarHBondContact O-CB 3.36Å; L28-A32 PolarHBondContact O-N 3.09Å; K29-A32 WeakPolarHBondContact O-CB 3.22Å; K29-A32 PolarHBondContact O-N 3.43Å; K29-A32 VanDerWaalsContact O-N 3.08Å; A32-Q34 PolarHBondContact O-N 2.92Å; A32-R35 WeakPolarHBondContact O-CB 3.41Å; A32-R35 PolarHBondContact O-N 3.21Å; A32-T75 HydrophobicContact CB-CG2 3.84Å; A32-P89 HydrophobicContact CB-CB 4.1Å; A32-V91 HydrophobicContact CB-CG2 3.61Å
33E98.2Very high98Very high103 Ų10379.2 Ų79.248%0.48140%0.402SS..Hα-helixtrans-68.6-32.2179.4-72.2174168.500113.1K29 K30 R35 T75K29-E33 WeakPolarHBondContact CE-OE1 2.91Å; K29-E33 HydrophobicContact CG-CG 4.45Å; K29-E33 IonicContact NZ-OE1 3.99Å; K29-E33 WeakPolarHBondContact O-CG 3.46Å; K29-E33 PolarHBondContact O-N 2.97Å; K30-E33 PolarHBondContact O-N 3.09Å; E33-R35 VanDerWaalsContact C-N 3.27Å; E33-R35 PolarHBondContact O-N 3Å; E33-T75 HydrophobicContact CG-CG2 4.12Å; E33-T75 WeakPolarHBondContact CG-OG1 3.35Å; E33-T75 WeakPolarHBondContact OE1-CB 3.39Å; E33-T75 PolarHBondContact OE1-OG1 3.46Å
34Q97.7Very high98Very high144 Ų14477.9 Ų77.967%0.67340%0.399SS*.THydrogen-bonded Turntrans-77.7-11176.7-72.2172.1-3.100113.6K30 A32 K36K30-Q34 WeakPolarHBondContact O-CB 3.41Å; K30-Q34 WeakPolarHBondContact O-CG 3.21Å; K30-Q34 PolarHBondContact O-N 2.71Å; A32-Q34 PolarHBondContact O-N 2.92Å; Q34-K36 PolarHBondContact O-N 3.49Å; Q34-K36 VanDerWaalsContact O-N 3.15Å
35R97.5Very high97.9Very high49 Ų4976.4 Ų76.419%0.18539%0.393CS..  trans-74.9108.8-174-177.1174.9-171.775.69110.4M1 L31 A32 E33 V37 I46 Q47 P89M1-R35 PolarHBondContact O-NH1 3.44Å; M1-R35 PolarHBondContact O-NH2 3.32Å; M1-R35 VanDerWaalsContact O-NH2 3.14Å; L31-R35 PolarHBondContact O-N 3.09Å; A32-R35 WeakPolarHBondContact O-CB 3.41Å; A32-R35 PolarHBondContact O-N 3.21Å; E33-R35 VanDerWaalsContact C-N 3.27Å; E33-R35 PolarHBondContact O-N 3Å; R35-V37 PolarHBondContact O-N 3.09Å; R35-I46 HydrophobicContact CG-CB 4.32Å; R35-I46 HydrophobicContact CG-CG2 4.31Å; R35-I46 VanDerWaalsContact NH1-CG2 3.3Å; R35-I46 PolarHBondContact NH2-O 3.27Å; R35-I46 VanDerWaalsContact NH2-O 3.09Å; R35-Q47 HydrophobicContact CG-CB 4.45Å; R35-P89 HydrophobicContact CB-CG 3.97Å; R35-P89 HydrophobicContact CG-CG 4.13Å
36K97.5Very high97.9Very high90 Ų9080.8 Ų80.839%0.39142%0.415SS..  trans-66115.6178.3-165.8178.8-170.5-177.60111.4Q34 D44 I46 Q47Q34-K36 PolarHBondContact O-N 3.49Å; Q34-K36 VanDerWaalsContact O-N 3.15Å; K36-D44 HydrophobicContact CD-CB 4.4Å; K36-D44 WeakPolarHBondContact CD-O 3.33Å; K36-D44 WeakPolarHBondContact CD-OD2 3.46Å; K36-D44 IonicContact NZ-OD1 3.7Å; K36-D44 PolarHBondContact NZ-OD1 3.05Å; K36-D44 IonicContact NZ-OD2 2.64Å; K36-D44 PolarHBondContact NZ-OD2 3.12Å; K36-I46 HydrophobicContact CB-CG1 4.32Å; K36-I46 PolarHBondContact O-N 3.14Å; K36-Q47 PolarHBondContact O-N 3.5Å; K36-Q47 VanDerWaalsContact O-N 3.08Å
37V98.3Very high97.9Very high26 Ų2677.1 Ų77.116%0.15840%0.398CS..BIsolated β-bridgetrans-102.7132.4172.5-169.20000109.6R35 Q47 I80 F86 P89R35-V37 PolarHBondContact O-N 3.09Å; V37-Q47 CarbonylContact C-O 3.58Å; V37-Q47 WeakPolarHBondContact CA-O 3.42Å; V37-Q47 HydrophobicContact CG1-CB 4.42Å; V37-Q47 HydrophobicContact CG1-CG 4.34Å; V37-Q47 VanDerWaalsContact CG1-O 3.28Å; V37-Q47 WeakPolarHBondContact CG1-O 3.45Å; V37-Q47 HydrophobicContact CG2-CB 4.13Å; V37-Q47 HydrophobicContact CG2-CG 4.36Å; V37-I80 HydrophobicContact CB-CD1 3.59Å; V37-I80 HydrophobicContact CG1-CD1 3.78Å; V37-I80 HydrophobicContact CG2-CD1 3.83Å; V37-F86 HydrophobicContact CG1-CB 4.33Å; V37-F86 HydrophobicContact CG1-CD1 3.83Å; V37-P89 HydrophobicContact CG2-CG 3.86Å
38G97.8Very high97.8Very high19 Ų1971.8 Ų71.820%0.19638%0.375CS..SBendtrans179.2-165.9-176.200000114.5T45 Q47 G48 F86G38-T45 WeakPolarHBondContact O-CG2 3.38Å; G38-Q47 PolarHBondContact N-O 3.46Å; G38-G48 WeakPolarHBondContact O-CA 3.39Å; G38-F86 WeakPolarHBondContact O-CE1 3.48Å
39D97.6Very high97.9Very high84 Ų8472.5 Ų72.545%0.44938%0.381SS..  trans-57.9124176-177.9-17.4000110.3F41 V42 T45D39-F41 PolarHBondContact O-N 2.79Å; D39-F41 VanDerWaalsContact O-N 3.13Å; D39-F41 WeakPolarHBondContact OD1-CB 3.19Å; D39-F41 WeakPolarHBondContact OD1-CD2 3.3Å; D39-F41 PolarHBondContact OD1-N 2.87Å; D39-V42 HydrophobicContact CB-CG2 3.92Å; D39-V42 WeakPolarHBondContact O-CB 3.47Å; D39-V42 PolarHBondContact O-N 3.11Å; D39-T45 VanDerWaalsContact O-CB 3.25Å; D39-T45 WeakPolarHBondContact O-CB 3.27Å; D39-T45 PolarHBondContact O-OG1 3.22Å
40P97.6Very high97.9Very high80 Ų8069.7 Ų69.752%0.51937%0.369SS..THydrogen-bonded Turntrans-62.7-16-179.227.3-36.6000114.2
41F98Very high97.9Very high189 Ų18970.7 Ų70.783%0.82938%0.378SS*.THydrogen-bonded Turntrans-85.5-10.9174.9-65.9-72.8000113.8D39D39-F41 PolarHBondContact O-N 2.79Å; D39-F41 VanDerWaalsContact O-N 3.13Å; D39-F41 WeakPolarHBondContact OD1-CB 3.19Å; D39-F41 WeakPolarHBondContact OD1-CD2 3.3Å; D39-F41 PolarHBondContact OD1-N 2.87Å
42V97.7Very high97.9Very high67 Ų6768.4 Ų68.441%0.40637%0.367SS..SBendtrans-81.2128.4174173.70000109.3D39 D44 T45D39-V42 HydrophobicContact CB-CG2 3.92Å; D39-V42 WeakPolarHBondContact O-CB 3.47Å; D39-V42 PolarHBondContact O-N 3.11Å; V42-D44 VanDerWaalsContact C-N 3.3Å; V42-D44 VanDerWaalsContact CG1-OD1 3.24Å; V42-D44 WeakPolarHBondContact CG1-OD1 3.46Å; V42-D44 PolarHBondContact O-N 2.84Å; V42-T45 VanDerWaalsContact O-CB 3.29Å; V42-T45 WeakPolarHBondContact O-CB 3.48Å; V42-T45 PolarHBondContact O-N 2.84Å; V42-T45 PolarHBondContact O-OG1 3.09Å
43S97Very high97.9Very high129 Ų12971.5 Ų71.590%0.90238%0.381SS*.THydrogen-bonded Turntrans-63.1-26.6-164.9550000115.8
44D97.1Very high97.9Very high85 Ų8571.1 Ų71.146%0.45539%0.386SS..THydrogen-bonded Turntrans-1015.517970.4-21.7000113.2K36 V42 I46K36-D44 HydrophobicContact CD-CB 4.4Å; K36-D44 WeakPolarHBondContact CD-O 3.33Å; K36-D44 WeakPolarHBondContact CD-OD2 3.46Å; K36-D44 IonicContact NZ-OD1 3.7Å; K36-D44 PolarHBondContact NZ-OD1 3.05Å; K36-D44 IonicContact NZ-OD2 2.64Å; K36-D44 PolarHBondContact NZ-OD2 3.12Å; V42-D44 VanDerWaalsContact C-N 3.3Å; V42-D44 VanDerWaalsContact CG1-OD1 3.24Å; V42-D44 WeakPolarHBondContact CG1-OD1 3.46Å; V42-D44 PolarHBondContact O-N 2.84Å; D44-I46 PolarHBondContact O-N 3.39Å
45T97.8Very high98Very high27 Ų2765.4 Ų65.417%0.16636%0.359CS..  trans-66.5125.1169.8-690000109.9G38 D39 V42 Q47G38-T45 WeakPolarHBondContact O-CG2 3.38Å; D39-T45 VanDerWaalsContact O-CB 3.25Å; D39-T45 WeakPolarHBondContact O-CB 3.27Å; D39-T45 PolarHBondContact O-OG1 3.22Å; V42-T45 VanDerWaalsContact O-CB 3.29Å; V42-T45 WeakPolarHBondContact O-CB 3.48Å; V42-T45 PolarHBondContact O-N 2.84Å; V42-T45 PolarHBondContact O-OG1 3.09Å; T45-Q47 WeakPolarHBondContact CG2-O 3.18Å
46I97.4Very high98Very high99 Ų9963.9 Ų63.951%0.50835%0.354SS..SBendtrans-98.5-24.1177.3-50.1-179.7000110.6R35 K36 D44R35-I46 HydrophobicContact CG-CB 4.32Å; R35-I46 HydrophobicContact CG-CG2 4.31Å; R35-I46 VanDerWaalsContact NH1-CG2 3.3Å; R35-I46 PolarHBondContact NH2-O 3.27Å; R35-I46 VanDerWaalsContact NH2-O 3.09Å; K36-I46 HydrophobicContact CB-CG1 4.32Å; K36-I46 PolarHBondContact O-N 3.14Å; D44-I46 PolarHBondContact O-N 3.39Å
47Q98.4Very high98.1Very high0 Ų064.1 Ų64.10%036%0.359CS..BIsolated β-bridgetrans-141.3116.8-179.2-176.1174.8-59.300110.1H4 R35 K36 V37 G38 T45 I87H4-Q47 VanDerWaalsContact CD2-CG 3.45Å; H4-Q47 WeakPolarHBondContact CD2-CG 3.43Å; R35-Q47 HydrophobicContact CG-CB 4.45Å; K36-Q47 PolarHBondContact O-N 3.5Å; K36-Q47 VanDerWaalsContact O-N 3.08Å; V37-Q47 CarbonylContact C-O 3.58Å; V37-Q47 WeakPolarHBondContact CA-O 3.42Å; V37-Q47 HydrophobicContact CG1-CB 4.42Å; V37-Q47 HydrophobicContact CG1-CG 4.34Å; V37-Q47 VanDerWaalsContact CG1-O 3.28Å; V37-Q47 WeakPolarHBondContact CG1-O 3.45Å; V37-Q47 HydrophobicContact CG2-CB 4.13Å; V37-Q47 HydrophobicContact CG2-CG 4.36Å; G38-Q47 PolarHBondContact N-O 3.46Å; T45-Q47 WeakPolarHBondContact CG2-O 3.18Å; Q47-I87 PolarHBondContact NE2-O 3.1Å
48G98.3Very high98.1Very high2 Ų266.8 Ų66.82%0.02137%0.369CS..  trans-79-155.5164.500000114.7H4 G38 F86H4-G48 PolarHBondContact CD2-N 2.91Å; H4-G48 PolarHBondContact CD2-O 3.08Å; H4-G48 WeakPolarHBondContact NE2-CA 3.43Å; H4-G48 PolarHBondContact NE2-N 3.42Å; G38-G48 WeakPolarHBondContact O-CA 3.39Å; G48-F86 VanDerWaalsContact C-CE1 3.45Å
49P98.5Very high98.2Very high40 Ų4065.9 Ų65.926%0.2636%0.359SS..  trans-85.6170.2-178.135-33.8000112.5F86P49-F86 HydrophobicContact CB-CD1 3.84Å; P49-F86 HydrophobicContact CB-CD2 4.32Å; P49-F86 HydrophobicContact CB-CE1 3.67Å; P49-F86 HydrophobicContact CB-CE2 4.17Å; P49-F86 HydrophobicContact CB-CG 4.17Å; P49-F86 HydrophobicContact CB-CZ 3.84Å; P49-F86 VanDerWaalsContact CD-CE1 3.47Å; P49-F86 HydrophobicContact CG-CE1 3.99Å; P49-F86 HydrophobicContact CG-CZ 4.04Å; P49-F86 VanDerWaalsContact N-CE1 3.28Å
50Q98.8Very high98.2Very high2 Ų263.7 Ų63.71%0.00935%0.347CS..  trans-69.1160.7160.4-49.5-46.3-63.800110.1H4 D52 I59 Y85 I87H4-Q50 PolarHBondContact O-OE1 3.33Å; Q50-D52 PolarHBondContact O-N 3.08Å; Q50-I59 HydrophobicContact CB-CD1 4.45Å; Q50-I59 HydrophobicContact CG-CD1 3.69Å; Q50-I59 VanDerWaalsContact OE1-CD1 3.31Å; Q50-Y85 WeakPolarHBondContact CG-O 3.47Å; Q50-Y85 PolarHBondContact N-O 2.93Å; Q50-I87 HydrophobicContact CG-CD1 3.7Å; Q50-I87 HydrophobicContact CG-CG1 4.08Å
51I98.5Very high98.3Very high126 Ų12662.8 Ų62.865%0.64634%0.343SS*.SBendtrans-62.4-41.5-171.5-169.861.1000113.9Q55I51-Q55 HydrophobicContact CG2-CB 3.9Å; I51-Q55 HydrophobicContact CG2-CG 4.23Å
52D98.5Very high98.3Very high62 Ų6254.8 Ų54.833%0.33231%0.307SS..SBendtrans-154.1-179.1-177.664.227.6000112.2Q50 V54 Q55 F56Q50-D52 PolarHBondContact O-N 3.08Å; D52-V54 PolarHBondContact OD1-N 2.72Å; D52-Q55 WeakPolarHBondContact OD1-CB 3.37Å; D52-Q55 PolarHBondContact OD1-N 2.9Å; D52-F56 WeakPolarHBondContact O-CB 3.39Å; D52-F56 PolarHBondContact O-N 3.15Å; D52-F56 VanDerWaalsContact O-N 3.09Å
53N98.1Very high98.4Very high79 Ų7951.6 Ų51.642%0.42229%0.288SS..Hα-helixtrans-68.6-34.9178.667.3-59000112.7F56 D57 Y85N53-F56 PolarHBondContact O-N 3.36Å; N53-D57 WeakPolarHBondContact O-CB 3.02Å; N53-D57 VanDerWaalsContact O-CG 3.26Å; N53-D57 PolarHBondContact O-N 3.39Å; N53-Y85 HydrophobicContact CB-CD1 4.32Å; N53-Y85 HydrophobicContact CB-CE1 3.56Å
54V98.7Very high98.4Very high94 Ų9449 Ų4957%0.5726%0.261SS*.Hα-helixtrans-63.2-47.3-178.8177.40000109.9D52 K58D52-V54 PolarHBondContact OD1-N 2.72Å; V54-K58 WeakPolarHBondContact O-CB 3.47Å; V54-K58 PolarHBondContact O-N 3.47Å
55Q98.7Very high98.5Very high25 Ų2548.5 Ų48.512%0.11726%0.255CS..Hα-helixtrans-68.7-39.7178.1-170.952.533.400111.2I51 D52 K58 I59 I106 F107I51-Q55 HydrophobicContact CG2-CB 3.9Å; I51-Q55 HydrophobicContact CG2-CG 4.23Å; D52-Q55 WeakPolarHBondContact OD1-CB 3.37Å; D52-Q55 PolarHBondContact OD1-N 2.9Å; Q55-K58 PolarHBondContact O-N 3.08Å; Q55-I59 HydrophobicContact CG-CD1 3.92Å; Q55-I59 VanDerWaalsContact O-CD1 3.3Å; Q55-I59 WeakPolarHBondContact O-CD1 3.4Å; Q55-I59 WeakPolarHBondContact O-CG1 3.48Å; Q55-I59 PolarHBondContact O-N 3.24Å; Q55-I106 PolarHBondContact NE2-O 3.46Å; Q55-I106 VanDerWaalsContact NE2-O 3.08Å; Q55-F107 PolarHBondContact NE2-O 3.49Å
56F98.7Very high98.6Very high17 Ų1747.2 Ų47.28%0.07525%0.247CC..Hα-helixtrans-57-53.1173.6177.4-90.8000112.4D52 N53 K58 I59 M60 R79 Y85 I87D52-F56 WeakPolarHBondContact O-CB 3.39Å; D52-F56 PolarHBondContact O-N 3.15Å; D52-F56 VanDerWaalsContact O-N 3.09Å; N53-F56 PolarHBondContact O-N 3.36Å; F56-K58 VanDerWaalsContact C-N 3.32Å; F56-K58 PolarHBondContact O-N 3.45Å; F56-I59 PolarHBondContact O-N 3.24Å; F56-M60 HydrophobicContact CD1-CG 4.18Å; F56-M60 HydrophobicContact CE1-CG 3.82Å; F56-M60 HydrophobicContact CE2-CG 4.31Å; F56-M60 HydrophobicContact CZ-CG 3.91Å; F56-M60 HydrophobicContact CZ-SD 4.39Å; F56-M60 WeakPolarHBondContact O-CG 3.4Å; F56-M60 PolarHBondContact O-N 2.96Å; F56-R79 HydrophobicContact CE2-CB 4.04Å; F56-R79 HydrophobicContact CZ-CB 3.66Å; F56-Y85 HydrophobicContact CB-CD1 4.08Å; F56-Y85 HydrophobicContact CB-CG 4.31Å; F56-Y85 HydrophobicContact CG-CD1 4.21Å; F56-I87 HydrophobicContact CD2-CD1 3.71Å; F56-I87 HydrophobicContact CD2-CG1 3.54Å; F56-I87 HydrophobicContact CE2-CD1 4.09Å; F56-I87 HydrophobicContact CE2-CG1 3.51Å; F56-I87 HydrophobicContact CG-CD1 4.41Å
57D98.6Very high98.6Very high94 Ų9445.7 Ų45.750%0.50324%0.237SC..Hα-helixtrans-63.3-39.8-178.5-70.2-24.9000111.2N53 M60 S61N53-D57 WeakPolarHBondContact O-CB 3.02Å; N53-D57 VanDerWaalsContact O-CG 3.26Å; N53-D57 PolarHBondContact O-N 3.39Å; D57-M60 PolarHBondContact O-N 3.47Å; D57-S61 WeakPolarHBondContact O-CB 3.35Å; D57-S61 PolarHBondContact O-N 2.88Å
58K98.7Very high98.6Very high82 Ų8253.9 Ų53.936%0.35727%0.273SS..Hα-helixtrans-58.5-48.9173.5177.6178.6171.1-173.20111.5V54 Q55 F56 S61 Y62V54-K58 WeakPolarHBondContact O-CB 3.47Å; V54-K58 PolarHBondContact O-N 3.47Å; Q55-K58 PolarHBondContact O-N 3.08Å; F56-K58 VanDerWaalsContact C-N 3.32Å; F56-K58 PolarHBondContact O-N 3.45Å; K58-S61 WeakPolarHBondContact O-CB 3.3Å; K58-S61 PolarHBondContact O-N 3.38Å; K58-Y62 HydrophobicContact CD-CE2 4.27Å; K58-Y62 HydrophobicContact CG-CD2 4.05Å; K58-Y62 HydrophobicContact CG-CE2 3.65Å; K58-Y62 WeakPolarHBondContact O-CD2 3.18Å; K58-Y62 PolarHBondContact O-N 3.25Å; K58-Y62 VanDerWaalsContact O-N 3.08Å
59I98.8Very high98.6Very high0 Ų058 Ų580%029%0.291CS..Hα-helixtrans-64.5-45.7179.7-65157.2000110.8Q50 Q55 F56 S61 Y62 I63 I87 I106 G108 V110Q50-I59 HydrophobicContact CB-CD1 4.45Å; Q50-I59 HydrophobicContact CG-CD1 3.69Å; Q50-I59 VanDerWaalsContact OE1-CD1 3.31Å; Q55-I59 HydrophobicContact CG-CD1 3.92Å; Q55-I59 VanDerWaalsContact O-CD1 3.3Å; Q55-I59 WeakPolarHBondContact O-CD1 3.4Å; Q55-I59 WeakPolarHBondContact O-CG1 3.48Å; Q55-I59 PolarHBondContact O-N 3.24Å; F56-I59 PolarHBondContact O-N 3.24Å; I59-S61 VanDerWaalsContact C-N 3.25Å; I59-S61 PolarHBondContact O-N 2.89Å; I59-Y62 PolarHBondContact O-N 2.94Å; I59-Y62 VanDerWaalsContact O-N 3.09Å; I59-I63 HydrophobicContact CG2-CD1 4.11Å; I59-I63 WeakPolarHBondContact O-CG1 3.41Å; I59-I63 PolarHBondContact O-N 3.08Å; I59-I87 HydrophobicContact CB-CD1 3.66Å; I59-I87 HydrophobicContact CD1-CD1 4Å; I59-I87 HydrophobicContact CG1-CD1 4.47Å; I59-I87 HydrophobicContact CG2-CD1 3.49Å; I59-I87 VanDerWaalsContact CG2-CD1 3.49Å; I59-I87 HydrophobicContact CG2-CG2 4.48Å; I59-I106 HydrophobicContact CB-CG2 4.45Å; I59-I106 HydrophobicContact CG1-CG2 4.2Å; I59-I106 HydrophobicContact CG2-CG2 4.08Å; I59-G108 VanDerWaalsContact CD1-CA 3.44Å; I59-V110 HydrophobicContact CG2-CG2 3.99Å
60M98.7Very high98.6Very high38 Ų3858.9 Ų58.919%0.18731%0.307CS..Hα-helixtrans-59.2-39.1177-69.2-55.6-58.100111.3F56 D57 Y62 I63 E64 I87F56-M60 HydrophobicContact CD1-CG 4.18Å; F56-M60 HydrophobicContact CE1-CG 3.82Å; F56-M60 HydrophobicContact CE2-CG 4.31Å; F56-M60 HydrophobicContact CZ-CG 3.91Å; F56-M60 HydrophobicContact CZ-SD 4.39Å; F56-M60 WeakPolarHBondContact O-CG 3.4Å; F56-M60 PolarHBondContact O-N 2.96Å; D57-M60 PolarHBondContact O-N 3.47Å; M60-Y62 PolarHBondContact O-N 3.08Å; M60-I63 PolarHBondContact O-N 3.3Å; M60-I63 HydrophobicContact SD-CD1 4.1Å; M60-E64 PolarHBondContact O-N 2.8Å; M60-E64 VanDerWaalsContact O-N 3.09Å; M60-I87 HydrophobicContact CG-CD1 4.27Å; M60-I87 HydrophobicContact SD-CD1 4.1Å; M60-I87 HydrophobicContact SD-CG1 4.12Å; M60-I87 HydrophobicContact SD-CG2 4.22Å
61S98.7Very high98.6Very high62 Ų6259.1 Ų59.143%0.43431%0.309SS..Hα-helixtrans-59.6-44.5173-170.10000112.5D57 K58 I59 I63 E64 K65D57-S61 WeakPolarHBondContact O-CB 3.35Å; D57-S61 PolarHBondContact O-N 2.88Å; K58-S61 WeakPolarHBondContact O-CB 3.3Å; K58-S61 PolarHBondContact O-N 3.38Å; I59-S61 VanDerWaalsContact C-N 3.25Å; I59-S61 PolarHBondContact O-N 2.89Å; S61-I63 PolarHBondContact O-N 3.44Å; S61-E64 PolarHBondContact O-N 3.46Å; S61-K65 WeakPolarHBondContact O-CG 3.32Å; S61-K65 PolarHBondContact O-N 2.86Å
62Y98.8Very high98.6Very high20 Ų2058.3 Ų58.38%0.07830%0.298CS..Hα-helixtrans-64.6-38.6176.6-78.3-64.8000113.3K58 I59 M60 E64 K65 G66 C100 I101 E104 I106K58-Y62 HydrophobicContact CD-CE2 4.27Å; K58-Y62 HydrophobicContact CG-CD2 4.05Å; K58-Y62 HydrophobicContact CG-CE2 3.65Å; K58-Y62 WeakPolarHBondContact O-CD2 3.18Å; K58-Y62 PolarHBondContact O-N 3.25Å; K58-Y62 VanDerWaalsContact O-N 3.08Å; I59-Y62 PolarHBondContact O-N 2.94Å; I59-Y62 VanDerWaalsContact O-N 3.09Å; M60-Y62 PolarHBondContact O-N 3.08Å; Y62-E64 VanDerWaalsContact C-N 3.28Å; Y62-E64 PolarHBondContact O-N 3.47Å; Y62-K65 HydrophobicContact CD1-CD 4.11Å; Y62-K65 HydrophobicContact CE1-CD 4.49Å; Y62-K65 PolarHBondContact O-N 2.84Å; Y62-G66 PolarHBondContact O-N 3.11Å; Y62-C100 VanDerWaalsContact CE1-SG 3.56Å; Y62-I101 VanDerWaalsContact O-CG2 3.25Å; Y62-I101 WeakPolarHBondContact O-CG2 3.42Å; Y62-E104 HydrophobicContact CE1-CB 3.71Å; Y62-E104 HydrophobicContact CE1-CG 4.49Å; Y62-E104 VanDerWaalsContact CE1-OE2 3.28Å; Y62-E104 WeakPolarHBondContact CE1-OE2 3.42Å; Y62-E104 WeakPolarHBondContact OH-CB 3.46Å; Y62-E104 PolarHBondContact OH-OE2 2.95Å; Y62-I106 HydrophobicContact CD1-CG1 4.33Å; Y62-I106 HydrophobicContact CD2-CB 4.21Å; Y62-I106 HydrophobicContact CD2-CG1 4.14Å; Y62-I106 HydrophobicContact CD2-CG2 3.99Å; Y62-I106 HydrophobicContact CG-CB 4.48Å; Y62-I106 HydrophobicContact CG-CG1 3.96Å; Y62-I106 HydrophobicContact CG-CG2 4.3Å
63I98.8Very high98.6Very high0 Ų058.4 Ų58.40%030%0.298CS..Hα-helixtrans-58.8-45174.4-68.6168.9000109.8I59 M60 S61 G66 K67 G77 I87 T90 F92 V110I59-I63 HydrophobicContact CG2-CD1 4.11Å; I59-I63 WeakPolarHBondContact O-CG1 3.41Å; I59-I63 PolarHBondContact O-N 3.08Å; M60-I63 PolarHBondContact O-N 3.3Å; M60-I63 HydrophobicContact SD-CD1 4.1Å; S61-I63 PolarHBondContact O-N 3.44Å; I63-G66 PolarHBondContact O-N 3.4Å; I63-K67 WeakPolarHBondContact O-CG 3.45Å; I63-K67 PolarHBondContact O-N 3.24Å; I63-K67 VanDerWaalsContact O-N 3.08Å; I63-G77 WeakPolarHBondContact CG2-O 3.36Å; I63-I87 HydrophobicContact CD1-CG2 3.91Å; I63-T90 HydrophobicContact CG1-CG2 4.47Å; I63-F92 HydrophobicContact CG2-CE2 4.5Å; I63-F92 HydrophobicContact CG2-CZ 4.32Å; I63-F92 WeakPolarHBondContact O-CZ 3.25Å; I63-V110 HydrophobicContact CD1-CG2 3.96Å; I63-V110 HydrophobicContact CG1-CG2 3.69Å
64E98.7Very high98.7Very high75 Ų7555.7 Ų55.735%0.3529%0.285SS..Hα-helixtrans-65.7-39.6176.3-68.7-52.9126.500113M60 S61 Y62 G66 K67 K68M60-E64 PolarHBondContact O-N 2.8Å; M60-E64 VanDerWaalsContact O-N 3.09Å; S61-E64 PolarHBondContact O-N 3.46Å; Y62-E64 VanDerWaalsContact C-N 3.28Å; Y62-E64 PolarHBondContact O-N 3.47Å; E64-G66 VanDerWaalsContact C-N 3.32Å; E64-G66 PolarHBondContact O-N 3.05Å; E64-K67 PolarHBondContact O-N 3.18Å; E64-K67 IonicContact OE1-NZ 3.44Å; E64-K67 PolarHBondContact OE1-NZ 2.92Å; E64-K68 WeakPolarHBondContact O-CB 3.36Å; E64-K68 VanDerWaalsContact O-CG 3.3Å; E64-K68 WeakPolarHBondContact O-CG 3.4Å; E64-K68 PolarHBondContact O-N 3.48Å
65K98.7Very high98.7Very high74 Ų7452.4 Ų52.432%0.32227%0.265SS..Hα-helixtrans-59.3-44.2172.8-69.6179.8-171.3176.10111.1S61 Y62 K68 Q69 C100 E104S61-K65 WeakPolarHBondContact O-CG 3.32Å; S61-K65 PolarHBondContact O-N 2.86Å; Y62-K65 HydrophobicContact CD1-CD 4.11Å; Y62-K65 HydrophobicContact CE1-CD 4.49Å; Y62-K65 PolarHBondContact O-N 2.84Å; K65-K68 PolarHBondContact O-N 2.85Å; K65-Q69 WeakPolarHBondContact O-CB 3.41Å; K65-Q69 WeakPolarHBondContact O-CG 3.3Å; K65-Q69 PolarHBondContact O-N 2.74Å; K65-C100 HydrophobicContact CB-CB 4.48Å; K65-C100 HydrophobicContact CD-CB 4.12Å; K65-C100 WeakPolarHBondContact CD-SG 3.46Å; K65-E104 IonicContact NZ-OE2 2.71Å
66G98.7Very high98.7Very high0 Ų052 Ų520%027%0.267CS..Hα-helixtrans-57.1-50.2176.700000112.5Y62 I63 E64 K68 Q69 G70 A71Y62-G66 PolarHBondContact O-N 3.11Å; I63-G66 PolarHBondContact O-N 3.4Å; E64-G66 VanDerWaalsContact C-N 3.32Å; E64-G66 PolarHBondContact O-N 3.05Å; G66-K68 PolarHBondContact O-N 2.89Å; G66-Q69 PolarHBondContact O-N 3.38Å; G66-G70 PolarHBondContact O-N 3.01Å; G66-A71 WeakPolarHBondContact O-CB 3.49Å; G66-A71 PolarHBondContact O-N 2.93Å; G66-A71 VanDerWaalsContact O-N 3.11Å
67K98.6Very high98.7Very high67 Ų6751.2 Ų51.229%0.29126%0.264SS..Hα-helixtrans-57.2-48.1174.8-66.5169.1-175.3166.30111.4I63 E64 Q69 G70 G77 F92I63-K67 WeakPolarHBondContact O-CG 3.45Å; I63-K67 PolarHBondContact O-N 3.24Å; I63-K67 VanDerWaalsContact O-N 3.08Å; E64-K67 PolarHBondContact O-N 3.18Å; E64-K67 IonicContact OE1-NZ 3.44Å; E64-K67 PolarHBondContact OE1-NZ 2.92Å; K67-Q69 VanDerWaalsContact C-N 3.35Å; K67-Q69 PolarHBondContact O-N 2.9Å; K67-G70 PolarHBondContact O-N 3.49Å; K67-G77 PolarHBondContact NZ-O 2.83Å; K67-G77 VanDerWaalsContact NZ-O 3.09Å; K67-F92 HydrophobicContact CG-CE1 4.17Å; K67-F92 HydrophobicContact CG-CZ 4.1Å
68K98.6Very high98.7Very high173 Ų17349.8 Ų49.875%0.75226%0.26SS*.Hα-helixtrans-66.5-32.4-177.7-74175.7-178.51790113.8E64 K65 G66 G70E64-K68 WeakPolarHBondContact O-CB 3.36Å; E64-K68 VanDerWaalsContact O-CG 3.3Å; E64-K68 WeakPolarHBondContact O-CG 3.4Å; E64-K68 PolarHBondContact O-N 3.48Å; K65-K68 PolarHBondContact O-N 2.85Å; G66-K68 PolarHBondContact O-N 2.89Å; K68-G70 PolarHBondContact O-N 3.1Å
69Q98.6Very high98.6Very high89 Ų8951 Ų5142%0.41626%0.263SS..THydrogen-bonded Turntrans-83.92.3178.7-69-178.1-49.600113.3K65 G66 K67 M99 C100K65-Q69 WeakPolarHBondContact O-CB 3.41Å; K65-Q69 WeakPolarHBondContact O-CG 3.3Å; K65-Q69 PolarHBondContact O-N 2.74Å; G66-Q69 PolarHBondContact O-N 3.38Å; K67-Q69 VanDerWaalsContact C-N 3.35Å; K67-Q69 PolarHBondContact O-N 2.9Å; Q69-M99 HydrophobicContact CB-CG 4.2Å; Q69-C100 VanDerWaalsContact OE1-CB 3.26Å
70G98.3Very high98.6Very high57 Ų5753.9 Ų53.959%0.58828%0.277SS*.THydrogen-bonded Turntrans88.811173.300000115G66 K67 K68 R72G66-G70 PolarHBondContact O-N 3.01Å; K67-G70 PolarHBondContact O-N 3.49Å; K68-G70 PolarHBondContact O-N 3.1Å; G70-R72 PolarHBondContact O-N 3.36Å
71A98.6Very high98.5Very high7 Ų754.5 Ų54.56%0.05829%0.294CS..  trans-63.113616900000109.7G66 L73 F92 V95 M99 I101G66-A71 WeakPolarHBondContact O-CB 3.49Å; G66-A71 PolarHBondContact O-N 2.93Å; G66-A71 VanDerWaalsContact O-N 3.11Å; A71-L73 PolarHBondContact O-N 3.42Å; A71-F92 HydrophobicContact CB-CB 4.21Å; A71-F92 HydrophobicContact CB-CD1 3.49Å; A71-F92 VanDerWaalsContact CB-CD1 3.49Å; A71-F92 HydrophobicContact CB-CE1 4.09Å; A71-F92 HydrophobicContact CB-CG 4.04Å; A71-V95 HydrophobicContact CB-CG2 4.11Å; A71-M99 HydrophobicContact CB-CE 4.36Å; A71-M99 HydrophobicContact CB-SD 3.72Å; A71-I101 HydrophobicContact CB-CD1 3.77Å
72R98.8Very high98.4Very high110 Ų11060.3 Ų60.342%0.41531%0.314SS..EExtended strand (participates in β ladder)trans-75.1110.7177.7-179.1168.959.2114-4.1109.6G70 V74 F92 A93 D94G70-R72 PolarHBondContact O-N 3.36Å; R72-V74 PolarHBondContact O-N 3.03Å; R72-F92 WeakPolarHBondContact O-CA 3.37Å; R72-A93 PolarHBondContact N-O 2.88Å; R72-A93 PolarHBondContact O-N 3.21Å; R72-D94 IonicContact CZ-OD2 2.64Å; R72-D94 IonicContact NE-OD2 4Å; R72-D94 PolarHBondContact NE-OD2 3.28Å; R72-D94 IonicContact NH2-OD2 2.61Å; R72-D94 PolarHBondContact NH2-OD2 3.03Å; R72-D94 VanDerWaalsContact NH2-OD2 3.1Å
73L98.8Very high98.3Very high63 Ų6368.4 Ų68.433%0.3335%0.35SS..EExtended strand (participates in β ladder)trans-70.1111.3170.4-178.264.5000109.5A71 T75 T90 F92A71-L73 PolarHBondContact O-N 3.42Å; L73-T75 WeakPolarHBondContact CD1-O 3.38Å; L73-T90 HydrophobicContact CD1-CG2 3.68Å; L73-F92 HydrophobicContact CB-CD1 4.2Å; L73-F92 HydrophobicContact CB-CE1 3.78Å; L73-F92 HydrophobicContact CD1-CD1 4.3Å; L73-F92 HydrophobicContact CD1-CE1 3.86Å; L73-F92 HydrophobicContact CD1-CE2 4.39Å; L73-F92 HydrophobicContact CD1-CZ 3.9Å; L73-F92 HydrophobicContact CG-CE1 4.4Å
74V98.8Very high98.2Very high23 Ų2369.9 Ų69.914%0.13937%0.365CS..EExtended strand (participates in β ladder)trans-87.4-40.6-176.8-179.80000111.4V25 K29 R72 V91 A93V25-V74 HydrophobicContact CG1-CG1 4.12Å; V25-V74 HydrophobicContact CG1-CG2 3.93Å; K29-V74 HydrophobicContact CB-CG1 3.71Å; K29-V74 HydrophobicContact CD-CG1 3.76Å; K29-V74 HydrophobicContact CG-CG1 3.79Å; R72-V74 PolarHBondContact O-N 3.03Å; V74-V91 HydrophobicContact CB-CB 4.2Å; V74-V91 HydrophobicContact CB-CG1 4.17Å; V74-V91 WeakPolarHBondContact CB-O 3.18Å; V74-V91 HydrophobicContact CG2-CG1 4.38Å; V74-V91 PolarHBondContact N-O 3.4Å; V74-A93 HydrophobicContact CG2-CB 3.48Å; V74-A93 VanDerWaalsContact CG2-CB 3.48Å
75T98.8Very high98.2Very high25 Ų2570.7 Ų70.715%0.15337%0.366CS..EExtended strand (participates in β ladder)trans-162.1163.8176-163.20000110.8K29 A32 E33 L73 T90 V91K29-T75 HydrophobicContact CG-CG2 4.27Å; A32-T75 HydrophobicContact CB-CG2 3.84Å; E33-T75 HydrophobicContact CG-CG2 4.12Å; E33-T75 WeakPolarHBondContact CG-OG1 3.35Å; E33-T75 WeakPolarHBondContact OE1-CB 3.39Å; E33-T75 PolarHBondContact OE1-OG1 3.46Å; L73-T75 WeakPolarHBondContact CD1-O 3.38Å; T75-T90 WeakPolarHBondContact O-CA 3.37Å; T75-V91 HydrophobicContact CG2-CB 4.14Å; T75-V91 HydrophobicContact CG2-CG2 4Å; T75-V91 PolarHBondContact O-N 3.29Å; T75-V91 VanDerWaalsContact O-N 3.12Å
76G98.6Very high98.2Very high16 Ų1668.9 Ų68.917%0.16536%0.358CS..  trans72.3-139-178.800000113.5
77G98.4Very high98.2Very high0 Ų068.9 Ų68.90%036%0.358CS..  trans87.311.1175.500000115.4I63 K67 T90I63-G77 WeakPolarHBondContact CG2-O 3.36Å; K67-G77 PolarHBondContact NZ-O 2.83Å; K67-G77 VanDerWaalsContact NZ-O 3.09Å; G77-T90 WeakPolarHBondContact CA-OG1 3.24Å; G77-T90 PolarHBondContact N-OG1 3.24Å
78C98.4Very high98.2Very high64 Ų6468.9 Ų68.943%0.43236%0.359SS..SBendtrans-132.8164.8178.9-63.40000111.8Q88C78-Q88 WeakPolarHBondContact O-CB 3.47Å; C78-Q88 WeakPolarHBondContact O-CG 3.28Å; C78-Q88 PolarHBondContact O-N 3.19Å
79R98.1Very high98.2Very high109 Ų10961.3 Ų61.341%0.41133%0.328SS..BIsolated β-bridgetrans-71.2158.3166.873.3174.8-65.3173.14.3111.6F56 G81 E82 F86F56-R79 HydrophobicContact CE2-CB 4.04Å; F56-R79 HydrophobicContact CZ-CB 3.66Å; R79-G81 VanDerWaalsContact CZ-O 3.24Å; R79-G81 PolarHBondContact NE-O 3.01Å; R79-G81 PolarHBondContact NH2-O 3.44Å; R79-E82 PolarHBondContact NH2-O 3.22Å; R79-F86 CarbonylContact C-O 3.53Å; R79-F86 WeakPolarHBondContact CA-O 3.34Å
80I98Very high98.2Very high59 Ų5957.1 Ų57.130%0.30331%0.308SS..  trans-110.2123.8170.7-59.9179.9000109.2V37 F86 Q88V37-I80 HydrophobicContact CB-CD1 3.59Å; V37-I80 HydrophobicContact CG1-CD1 3.78Å; V37-I80 HydrophobicContact CG2-CD1 3.83Å; I80-F86 HydrophobicContact CB-CB 3.85Å; I80-F86 PolarHBondContact N-O 3.09Å; I80-Q88 HydrophobicContact CD1-CG 3.8Å; I80-Q88 HydrophobicContact CG1-CB 4.46Å; I80-Q88 HydrophobicContact CG1-CG 3.46Å; I80-Q88 VanDerWaalsContact CG1-CG 3.46Å
81G96.6Very high98.3Very high52 Ų5254.5 Ų54.554%0.53628%0.281SS..SBendtrans62.1-172.8179.700000113.8R79R79-G81 VanDerWaalsContact CZ-O 3.24Å; R79-G81 PolarHBondContact NE-O 3.01Å; R79-G81 PolarHBondContact NH2-O 3.44Å
82E96.1Very high98.3Very high184 Ų18454.1 Ų54.186%0.8628%0.278SS*.SBendtrans-106.9-18.8-176.9-63.6-176.2172.200113.6R79R79-E82 PolarHBondContact NH2-O 3.22Å
83K96.8Very high98.3Very high189 Ų18948.9 Ų48.982%0.82226%0.258SS*.SBendtrans-109.5139.4-178.5-172.7177.7179.3-177.90111.4F86K83-F86 WeakPolarHBondContact O-CD2 3.46Å
84G97.7Very high98.3Very high32 Ų3249.1 Ų49.133%0.3326%0.26SS..SBendtrans73.5178-175.600000112.5F86G84-F86 PolarHBondContact O-N 3.28Å
85Y98.7Very high98.3Very high92 Ų9248.4 Ų48.436%0.36126%0.255SS..  trans-105.750.1-169.7-53.1-57.1000111.7Q50 N53 F56Q50-Y85 WeakPolarHBondContact CG-O 3.47Å; Q50-Y85 PolarHBondContact N-O 2.93Å; N53-Y85 HydrophobicContact CB-CD1 4.32Å; N53-Y85 HydrophobicContact CB-CE1 3.56Å; F56-Y85 HydrophobicContact CB-CD1 4.08Å; F56-Y85 HydrophobicContact CB-CG 4.31Å; F56-Y85 HydrophobicContact CG-CD1 4.21Å
86F98.7Very high98.2Very high35 Ų3549.7 Ų49.715%0.15427%0.265CS..  trans-86.9129.8-175.7-59.9-85000111.4V37 G38 G48 P49 R79 I80 K83 G84V37-F86 HydrophobicContact CG1-CB 4.33Å; V37-F86 HydrophobicContact CG1-CD1 3.83Å; G38-F86 WeakPolarHBondContact O-CE1 3.48Å; G48-F86 VanDerWaalsContact C-CE1 3.45Å; P49-F86 HydrophobicContact CB-CD1 3.84Å; P49-F86 HydrophobicContact CB-CD2 4.32Å; P49-F86 HydrophobicContact CB-CE1 3.67Å; P49-F86 HydrophobicContact CB-CE2 4.17Å; P49-F86 HydrophobicContact CB-CG 4.17Å; P49-F86 HydrophobicContact CB-CZ 3.84Å; P49-F86 VanDerWaalsContact CD-CE1 3.47Å; P49-F86 HydrophobicContact CG-CE1 3.99Å; P49-F86 HydrophobicContact CG-CZ 4.04Å; P49-F86 VanDerWaalsContact N-CE1 3.28Å; R79-F86 CarbonylContact C-O 3.53Å; R79-F86 WeakPolarHBondContact CA-O 3.34Å; I80-F86 HydrophobicContact CB-CB 3.85Å; I80-F86 PolarHBondContact N-O 3.09Å; K83-F86 WeakPolarHBondContact O-CD2 3.46Å; G84-F86 PolarHBondContact O-N 3.28Å
87I98.7Very high98.2Very high0 Ų051.3 Ų51.30%027%0.27CS..BIsolated β-bridgetrans-121.3137.9177.8-59179000108.2Q47 Q50 F56 I59 M60 I63 P109Q47-I87 PolarHBondContact NE2-O 3.1Å; Q50-I87 HydrophobicContact CG-CD1 3.7Å; Q50-I87 HydrophobicContact CG-CG1 4.08Å; F56-I87 HydrophobicContact CD2-CD1 3.71Å; F56-I87 HydrophobicContact CD2-CG1 3.54Å; F56-I87 HydrophobicContact CE2-CD1 4.09Å; F56-I87 HydrophobicContact CE2-CG1 3.51Å; F56-I87 HydrophobicContact CG-CD1 4.41Å; I59-I87 HydrophobicContact CB-CD1 3.66Å; I59-I87 HydrophobicContact CD1-CD1 4Å; I59-I87 HydrophobicContact CG1-CD1 4.47Å; I59-I87 HydrophobicContact CG2-CD1 3.49Å; I59-I87 VanDerWaalsContact CG2-CD1 3.49Å; I59-I87 HydrophobicContact CG2-CG2 4.48Å; M60-I87 HydrophobicContact CG-CD1 4.27Å; M60-I87 HydrophobicContact SD-CD1 4.1Å; M60-I87 HydrophobicContact SD-CG1 4.12Å; M60-I87 HydrophobicContact SD-CG2 4.22Å; I63-I87 HydrophobicContact CD1-CG2 3.91Å; I87-P109 HydrophobicContact CB-CG 3.8Å; I87-P109 HydrophobicContact CG2-CG 3.85Å
88Q98.6Very high98.2Very high67 Ų6757.9 Ų57.931%0.31330%0.301SS..  trans-61.7140.9174.8-71.4-179.3-37.500111C78 I80 T90C78-Q88 WeakPolarHBondContact O-CB 3.47Å; C78-Q88 WeakPolarHBondContact O-CG 3.28Å; C78-Q88 PolarHBondContact O-N 3.19Å; I80-Q88 HydrophobicContact CD1-CG 3.8Å; I80-Q88 HydrophobicContact CG1-CB 4.46Å; I80-Q88 HydrophobicContact CG1-CG 3.46Å; I80-Q88 VanDerWaalsContact CG1-CG 3.46Å; Q88-T90 PolarHBondContact O-N 2.91Å; Q88-T90 PolarHBondContact O-OG1 3.29Å
89P98.6Very high98.2Very high15 Ų1555.6 Ų55.610%0.09728%0.284CS..  trans-56.9116167.6-19.233.4000108.6A32 R35 V37A32-P89 HydrophobicContact CB-CB 4.1Å; R35-P89 HydrophobicContact CB-CG 3.97Å; R35-P89 HydrophobicContact CG-CG 4.13Å; V37-P89 HydrophobicContact CG2-CG 3.86Å
90T98.8Very high98.2Very high1 Ų150.9 Ų50.91%0.00627%0.268CS..EExtended strand (participates in β ladder)trans-113.1133-168.2-59.20000109.8I63 L73 T75 G77 Q88 F92 P109 V110 Q111I63-T90 HydrophobicContact CG1-CG2 4.47Å; L73-T90 HydrophobicContact CD1-CG2 3.68Å; T75-T90 WeakPolarHBondContact O-CA 3.37Å; G77-T90 WeakPolarHBondContact CA-OG1 3.24Å; G77-T90 PolarHBondContact N-OG1 3.24Å; Q88-T90 PolarHBondContact O-N 2.91Å; Q88-T90 PolarHBondContact O-OG1 3.29Å; T90-F92 HydrophobicContact CG2-CD2 4.24Å; T90-F92 HydrophobicContact CG2-CE2 3.95Å; T90-P109 PolarHBondContact N-O 2.58Å; T90-V110 HydrophobicContact CG2-CG1 4.27Å; T90-V110 WeakPolarHBondContact O-CA 3.34Å; T90-Q111 PolarHBondContact O-N 2.92Å
91V98.8Very high98.3Very high1 Ų148.2 Ų48.21%0.00625%0.254CS..EExtended strand (participates in β ladder)trans-123.4122177.2-178.40000109A32 V74 T75 Q111 I113A32-V91 HydrophobicContact CB-CG2 3.61Å; V74-V91 HydrophobicContact CB-CB 4.2Å; V74-V91 HydrophobicContact CB-CG1 4.17Å; V74-V91 WeakPolarHBondContact CB-O 3.18Å; V74-V91 HydrophobicContact CG2-CG1 4.38Å; V74-V91 PolarHBondContact N-O 3.4Å; T75-V91 HydrophobicContact CG2-CB 4.14Å; T75-V91 HydrophobicContact CG2-CG2 4Å; T75-V91 PolarHBondContact O-N 3.29Å; T75-V91 VanDerWaalsContact O-N 3.12Å; V91-Q111 HydrophobicContact CG2-CB 4.48Å; V91-I113 HydrophobicContact CG1-CD1 3.52Å; V91-I113 HydrophobicContact CG1-CG1 4.24Å
92F98.9Very high98.3Very high0 Ų046.2 Ų46.20%023%0.233CC..EExtended strand (participates in β ladder)trans-102.8131.9166.2-77.1-73.6000109.8I63 K67 A71 R72 L73 T90 V95 I101 V110 Q111 I113I63-F92 HydrophobicContact CG2-CE2 4.5Å; I63-F92 HydrophobicContact CG2-CZ 4.32Å; I63-F92 WeakPolarHBondContact O-CZ 3.25Å; K67-F92 HydrophobicContact CG-CE1 4.17Å; K67-F92 HydrophobicContact CG-CZ 4.1Å; A71-F92 HydrophobicContact CB-CB 4.21Å; A71-F92 HydrophobicContact CB-CD1 3.49Å; A71-F92 VanDerWaalsContact CB-CD1 3.49Å; A71-F92 HydrophobicContact CB-CE1 4.09Å; A71-F92 HydrophobicContact CB-CG 4.04Å; R72-F92 WeakPolarHBondContact O-CA 3.37Å; L73-F92 HydrophobicContact CB-CD1 4.2Å; L73-F92 HydrophobicContact CB-CE1 3.78Å; L73-F92 HydrophobicContact CD1-CD1 4.3Å; L73-F92 HydrophobicContact CD1-CE1 3.86Å; L73-F92 HydrophobicContact CD1-CE2 4.39Å; L73-F92 HydrophobicContact CD1-CZ 3.9Å; L73-F92 HydrophobicContact CG-CE1 4.4Å; T90-F92 HydrophobicContact CG2-CD2 4.24Å; T90-F92 HydrophobicContact CG2-CE2 3.95Å; F92-V95 HydrophobicContact CB-CG2 3.7Å; F92-I101 HydrophobicContact CB-CD1 4.01Å; F92-I101 HydrophobicContact CD1-CD1 4.45Å; F92-I101 HydrophobicContact CD2-CD1 3.81Å; F92-I101 HydrophobicContact CE2-CD1 4.39Å; F92-I101 HydrophobicContact CG-CD1 3.85Å; F92-V110 HydrophobicContact CD2-CG1 3.79Å; F92-V110 HydrophobicContact CE2-CG1 4.05Å; F92-Q111 PolarHBondContact N-O 3.24Å; F92-I113 PolarHBondContact O-N 3.23Å
93A98.8Very high98.4Very high0 Ų042.4 Ų42.40%021%0.213CC..EExtended strand (participates in β ladder)trans-111167.5167.700000110V25 R72 V74 V95V25-A93 HydrophobicContact CG1-CB 3.93Å; V25-A93 HydrophobicContact CG2-CB 3.97Å; R72-A93 PolarHBondContact N-O 2.88Å; R72-A93 PolarHBondContact O-N 3.21Å; V74-A93 HydrophobicContact CG2-CB 3.48Å; V74-A93 VanDerWaalsContact CG2-CB 3.48Å; A93-V95 PolarHBondContact O-N 3.49Å
94D98.6Very high98.5Very high68 Ų6837.3 Ų37.336%0.36419%0.192SC..SBendtrans60.434.7177.1-48.8-47.3000111Y21 R72 I113Y21-D94 VanDerWaalsContact CE1-OD1 3.28Å; Y21-D94 WeakPolarHBondContact CE1-OD1 3.28Å; Y21-D94 VanDerWaalsContact OH-CA 3.32Å; Y21-D94 WeakPolarHBondContact OH-CA 3.46Å; Y21-D94 PolarHBondContact OH-N 2.94Å; Y21-D94 PolarHBondContact OH-OD1 3.21Å; R72-D94 IonicContact CZ-OD2 2.64Å; R72-D94 IonicContact NE-OD2 4Å; R72-D94 PolarHBondContact NE-OD2 3.28Å; R72-D94 IonicContact NH2-OD2 2.61Å; R72-D94 PolarHBondContact NH2-OD2 3.03Å; R72-D94 VanDerWaalsContact NH2-OD2 3.1Å; D94-I113 PolarHBondContact N-O 3.17Å
95V98.8Very high98.5Very high7 Ų739.3 Ų39.34%0.04219%0.193CC..  trans-76.1132.6177.6179.50000108.9A71 F92 A93 M99 I101 A102 C112 I113 L114A71-V95 HydrophobicContact CB-CG2 4.11Å; F92-V95 HydrophobicContact CB-CG2 3.7Å; A93-V95 PolarHBondContact O-N 3.49Å; V95-M99 HydrophobicContact CB-SD 4.31Å; V95-M99 HydrophobicContact CG1-CB 4.33Å; V95-M99 HydrophobicContact CG1-SD 3.92Å; V95-I101 HydrophobicContact CG1-CD1 4.22Å; V95-I101 HydrophobicContact CG1-CG1 4.12Å; V95-I101 HydrophobicContact CG2-CD1 3.91Å; V95-A102 HydrophobicContact CG1-CB 3.82Å; V95-C112 HydrophobicContact CB-CB 4.37Å; V95-C112 HydrophobicContact CG1-CB 4.2Å; V95-C112 HydrophobicContact CG2-CB 3.98Å; V95-I113 PolarHBondContact N-O 3.25Å; V95-L114 HydrophobicContact CB-CG 4.09Å; V95-L114 HydrophobicContact CG1-CD2 4.39Å; V95-L114 HydrophobicContact CG1-CG 4.28Å; V95-L114 WeakPolarHBondContact O-CG 3.32Å
96S98.4Very high98.5Very high52 Ų5235 Ų3536%0.36418%0.176SC..  trans-100157.3172.3730000111.2E98 M99 A102S96-E98 PolarHBondContact O-N 2.66Å; S96-E98 VanDerWaalsContact O-N 3.13Å; S96-M99 WeakPolarHBondContact O-CB 3.34Å; S96-M99 PolarHBondContact O-N 2.76Å; S96-M99 VanDerWaalsContact O-N 3.12Å; S96-M99 WeakPolarHBondContact OG-CG 3.37Å; S96-A102 WeakPolarHBondContact O-CB 3.42Å
97D98.5Very high98.5Very high50 Ų5036.2 Ų36.227%0.26718%0.182SC..THydrogen-bonded Turntrans-63.7-21.4-176.1-56.3-27.4000112.6K103 L114 R125D97-K103 WeakPolarHBondContact O-CE 3.4Å; D97-K103 WeakPolarHBondContact O-CG 3.25Å; D97-L114 WeakPolarHBondContact OD1-CD2 3.46Å; D97-R125 IonicContact OD1-CZ 3.8Å; D97-R125 IonicContact OD1-NE 2.66Å; D97-R125 PolarHBondContact OD1-NE 2.79Å; D97-R125 IonicContact OD1-NH2 2.77Å; D97-R125 PolarHBondContact OD1-NH2 2.86Å; D97-R125 IonicContact OD2-CZ 3.55Å; D97-R125 IonicContact OD2-NE 3.39Å; D97-R125 PolarHBondContact OD2-NE 2.92Å; D97-R125 IonicContact OD2-NH2 2.81Å; D97-R125 PolarHBondContact OD2-NH2 3.38Å
98E98.1Very high98.5Very high138 Ų13836.5 Ų36.565%0.64519%0.185SC*.THydrogen-bonded Turntrans-78.6-16179.1-63.1-52.4140.500114.1S96 K103S96-E98 PolarHBondContact O-N 2.66Å; S96-E98 VanDerWaalsContact O-N 3.13Å; E98-K103 IonicContact OE1-NZ 2.72Å; E98-K103 IonicContact OE2-NZ 2.71Å; E98-K103 PolarHBondContact OE2-NZ 3.24Å
99M98.6Very high98.5Very high16 Ų1633.3 Ų33.38%0.07917%0.17CC..SBendtrans-70.8144.2-178.1-62.3-179.5-176.700111.3Q69 A71 V95 S96 I101 A102 K103Q69-M99 HydrophobicContact CB-CG 4.2Å; A71-M99 HydrophobicContact CB-CE 4.36Å; A71-M99 HydrophobicContact CB-SD 3.72Å; V95-M99 HydrophobicContact CB-SD 4.31Å; V95-M99 HydrophobicContact CG1-CB 4.33Å; V95-M99 HydrophobicContact CG1-SD 3.92Å; S96-M99 WeakPolarHBondContact O-CB 3.34Å; S96-M99 PolarHBondContact O-N 2.76Å; S96-M99 VanDerWaalsContact O-N 3.12Å; S96-M99 WeakPolarHBondContact OG-CG 3.37Å; M99-I101 VanDerWaalsContact C-N 3.26Å; M99-I101 HydrophobicContact CB-CG1 4.04Å; M99-I101 PolarHBondContact O-N 3.47Å; M99-A102 WeakPolarHBondContact O-CB 3.46Å; M99-A102 PolarHBondContact O-N 3.48Å; M99-K103 PolarHBondContact O-N 3.37Å
100C98.2Very high98.5Very high11 Ų1132.8 Ų32.87%0.07417%0.166CC..Hα-helixtrans-57.4-41178.6-179.70000111.2Y62 K65 Q69 A102 K103 E104Y62-C100 VanDerWaalsContact CE1-SG 3.56Å; K65-C100 HydrophobicContact CB-CB 4.48Å; K65-C100 HydrophobicContact CD-CB 4.12Å; K65-C100 WeakPolarHBondContact CD-SG 3.46Å; Q69-C100 VanDerWaalsContact OE1-CB 3.26Å; C100-A102 PolarHBondContact O-N 2.9Å; C100-K103 PolarHBondContact O-N 2.92Å; C100-K103 VanDerWaalsContact O-N 3.1Å; C100-E104 PolarHBondContact O-N 3.12Å; C100-E104 PolarHBondContact SG-OE1 3.34Å; C100-E104 PolarHBondContact SG-OE2 3.12Å
101I98.6Very high98.4Very high2 Ų234.2 Ų34.21%0.0117%0.173CC..Hα-helixtrans-66.8-13.3176.963.2170.4000114.3Y62 A71 F92 V95 M99 I106 C112Y62-I101 VanDerWaalsContact O-CG2 3.25Å; Y62-I101 WeakPolarHBondContact O-CG2 3.42Å; A71-I101 HydrophobicContact CB-CD1 3.77Å; F92-I101 HydrophobicContact CB-CD1 4.01Å; F92-I101 HydrophobicContact CD1-CD1 4.45Å; F92-I101 HydrophobicContact CD2-CD1 3.81Å; F92-I101 HydrophobicContact CE2-CD1 4.39Å; F92-I101 HydrophobicContact CG-CD1 3.85Å; V95-I101 HydrophobicContact CG1-CD1 4.22Å; V95-I101 HydrophobicContact CG1-CG1 4.12Å; V95-I101 HydrophobicContact CG2-CD1 3.91Å; M99-I101 VanDerWaalsContact C-N 3.26Å; M99-I101 HydrophobicContact CB-CG1 4.04Å; M99-I101 PolarHBondContact O-N 3.47Å; I101-I106 HydrophobicContact CB-CD1 4Å; I101-I106 HydrophobicContact CG2-CD1 4.12Å; I101-C112 PolarHBondContact O-SG 3.25Å
102A98.3Very high98.4Very high11 Ų1134.2 Ų34.29%0.09117%0.172CC..Hα-helixtrans-95.2-23.3173.100000112.5R13 V95 S96 M99 C100R13-A102 VanDerWaalsContact CD-O 3.25Å; R13-A102 WeakPolarHBondContact CD-O 2.94Å; V95-A102 HydrophobicContact CG1-CB 3.82Å; S96-A102 WeakPolarHBondContact O-CB 3.42Å; M99-A102 WeakPolarHBondContact O-CB 3.46Å; M99-A102 PolarHBondContact O-N 3.48Å; C100-A102 PolarHBondContact O-N 2.9Å
103K98.2Very high98.4Very high103 Ų10334.2 Ų34.245%0.44817%0.172SC..Hα-helixtrans-100.7-38-174.9-67-173.8179.4177.80114D97 E98 M99 C100D97-K103 WeakPolarHBondContact O-CE 3.4Å; D97-K103 WeakPolarHBondContact O-CG 3.25Å; E98-K103 IonicContact OE1-NZ 2.72Å; E98-K103 IonicContact OE2-NZ 2.71Å; E98-K103 PolarHBondContact OE2-NZ 3.24Å; M99-K103 PolarHBondContact O-N 3.37Å; C100-K103 PolarHBondContact O-N 2.92Å; C100-K103 VanDerWaalsContact O-N 3.1Å
104E97.9Very high98.4Very high83 Ų8334.2 Ų34.239%0.38817%0.172SC..SBendtrans-101.1146.1-171.1-67.7173-137.900111.7Y62 K65 C100 I106Y62-E104 HydrophobicContact CE1-CB 3.71Å; Y62-E104 HydrophobicContact CE1-CG 4.49Å; Y62-E104 VanDerWaalsContact CE1-OE2 3.28Å; Y62-E104 WeakPolarHBondContact CE1-OE2 3.42Å; Y62-E104 WeakPolarHBondContact OH-CB 3.46Å; Y62-E104 PolarHBondContact OH-OE2 2.95Å; K65-E104 IonicContact NZ-OE2 2.71Å; C100-E104 PolarHBondContact O-N 3.12Å; C100-E104 PolarHBondContact SG-OE1 3.34Å; C100-E104 PolarHBondContact SG-OE2 3.12Å; E104-I106 PolarHBondContact O-N 3.13Å
105E98.1Very high98.4Very high74 Ų7435 Ų3535%0.34617%0.173SC..  trans-73.6113.1176.5-171-175.9-135.500110.7F107E105-F107 HydrophobicContact CG-CB 4.17Å; E105-F107 HydrophobicContact CG-CD2 4.16Å; E105-F107 WeakPolarHBondContact OE1-CD2 3.45Å
106I98.5Very high98.4Very high2 Ų236 Ų361%0.0118%0.176CC..  trans-76.6-42.5177.5-56176000110.8Q55 I59 Y62 I101 E104 G108 V110Q55-I106 PolarHBondContact NE2-O 3.46Å; Q55-I106 VanDerWaalsContact NE2-O 3.08Å; I59-I106 HydrophobicContact CB-CG2 4.45Å; I59-I106 HydrophobicContact CG1-CG2 4.2Å; I59-I106 HydrophobicContact CG2-CG2 4.08Å; Y62-I106 HydrophobicContact CD1-CG1 4.33Å; Y62-I106 HydrophobicContact CD2-CB 4.21Å; Y62-I106 HydrophobicContact CD2-CG1 4.14Å; Y62-I106 HydrophobicContact CD2-CG2 3.99Å; Y62-I106 HydrophobicContact CG-CB 4.48Å; Y62-I106 HydrophobicContact CG-CG1 3.96Å; Y62-I106 HydrophobicContact CG-CG2 4.3Å; I101-I106 HydrophobicContact CB-CD1 4Å; I101-I106 HydrophobicContact CG2-CD1 4.12Å; E104-I106 PolarHBondContact O-N 3.13Å; I106-G108 VanDerWaalsContact C-N 3.33Å; I106-G108 PolarHBondContact O-N 2.85Å; I106-V110 HydrophobicContact CD1-CB 3.93Å; I106-V110 HydrophobicContact CD1-CG1 3.86Å; I106-V110 HydrophobicContact CG2-CB 4.17Å; I106-V110 HydrophobicContact CG2-CG2 3.96Å
107F98.2Very high98.4Very high60 Ų6038.2 Ų38.226%0.26318%0.184SC..  trans56.643.4-178.9-146.9-111000113.4G5 Q6 C7 Q55 E105G5-F107 CarbonylContact O-C 3.55Å; G5-F107 WeakPolarHBondContact O-CA 3.15Å; Q6-F107 VanDerWaalsContact C-CZ 3.46Å; Q6-F107 HydrophobicContact CB-CD1 3.91Å; Q6-F107 HydrophobicContact CB-CE1 3.62Å; Q6-F107 HydrophobicContact CB-CZ 4.19Å; Q6-F107 HydrophobicContact CG-CD1 4.13Å; Q6-F107 HydrophobicContact CG-CE1 4.28Å; C7-F107 VanDerWaalsContact C-CE2 3.47Å; Q55-F107 PolarHBondContact NE2-O 3.49Å; E105-F107 HydrophobicContact CG-CB 4.17Å; E105-F107 HydrophobicContact CG-CD2 4.16Å; E105-F107 WeakPolarHBondContact OE1-CD2 3.45Å
108G98.6Very high98.4Very high6 Ų639 Ų396%0.06219%0.191CC..SBendtrans-156.9-176.5-17700000111.4H4 G5 I59 I106 V110H4-G108 CarbonylContact O-C 3.54Å; H4-G108 VanDerWaalsContact O-C 3.27Å; H4-G108 WeakPolarHBondContact O-CA 3.23Å; G5-G108 PolarHBondContact O-N 2.84Å; I59-G108 VanDerWaalsContact CD1-CA 3.44Å; I106-G108 VanDerWaalsContact C-N 3.33Å; I106-G108 PolarHBondContact O-N 2.85Å; G108-V110 PolarHBondContact O-N 3.12Å
109P98.5Very high98.4Very high0 Ų033.8 Ų33.80%017%0.168CC..SBendtrans-83.354.5-166.633.5-36.6000113.5M1 H4 I87 T90M1-P109 VanDerWaalsContact SD-C 3.51Å; M1-P109 WeakPolarHBondContact SD-CA 3.23Å; M1-P109 HydrophobicContact SD-CB 3.51Å; M1-P109 VanDerWaalsContact SD-CB 3.51Å; H4-P109 VanDerWaalsContact O-CD 3.27Å; H4-P109 WeakPolarHBondContact O-CD 3.22Å; I87-P109 HydrophobicContact CB-CG 3.8Å; I87-P109 HydrophobicContact CG2-CG 3.85Å; T90-P109 PolarHBondContact N-O 2.58Å
110V98.7Very high98.4Very high3 Ų337.6 Ų37.62%0.01819%0.185CC..EExtended strand (participates in β ladder)trans-122123.1-176.5-172.70000109.7I59 I63 T90 F92 I106 G108I59-V110 HydrophobicContact CG2-CG2 3.99Å; I63-V110 HydrophobicContact CD1-CG2 3.96Å; I63-V110 HydrophobicContact CG1-CG2 3.69Å; T90-V110 HydrophobicContact CG2-CG1 4.27Å; T90-V110 WeakPolarHBondContact O-CA 3.34Å; F92-V110 HydrophobicContact CD2-CG1 3.79Å; F92-V110 HydrophobicContact CE2-CG1 4.05Å; I106-V110 HydrophobicContact CD1-CB 3.93Å; I106-V110 HydrophobicContact CD1-CG1 3.86Å; I106-V110 HydrophobicContact CG2-CB 4.17Å; I106-V110 HydrophobicContact CG2-CG2 3.96Å; G108-V110 PolarHBondContact O-N 3.12Å
111Q98.1Very high98.4Very high32 Ų3239.5 Ų39.515%0.1519%0.193CC..EExtended strand (participates in β ladder)trans-110.1130178.7-174.6175.355.600110M1 I14 T90 V91 F92M1-Q111 HydrophobicContact CE-CB 4.02Å; I14-Q111 HydrophobicContact CD1-CG 3.56Å; I14-Q111 HydrophobicContact CG1-CG 4.4Å; T90-Q111 PolarHBondContact O-N 2.92Å; V91-Q111 HydrophobicContact CG2-CB 4.48Å; F92-Q111 PolarHBondContact N-O 3.24Å
112C98.6Very high98.4Very high0 Ų040 Ų400%020%0.196CC..EExtended strand (participates in β ladder)trans-110.6123.4177.7-55.50000109.7T12 I14 V95 I101 L114T12-C112 VanDerWaalsContact O-CB 3.24Å; T12-C112 WeakPolarHBondContact O-CB 3.45Å; T12-C112 PolarHBondContact O-N 2.64Å; I14-C112 PolarHBondContact N-O 3.06Å; V95-C112 HydrophobicContact CB-CB 4.37Å; V95-C112 HydrophobicContact CG1-CB 4.2Å; V95-C112 HydrophobicContact CG2-CB 3.98Å; I101-C112 PolarHBondContact O-SG 3.25Å; C112-L114 HydrophobicContact CB-CD1 4.43Å
113I98.8Very high98.4Very high0 Ų040.4 Ų40.40%020%0.197CC..EExtended strand (participates in β ladder)trans-108.3124.4-179.8-48.6169.6000108.7I14 V16 Y21 V25 L28 V91 F92 D94 V95I14-I113 WeakPolarHBondContact O-CA 3.39Å; V16-I113 HydrophobicContact CB-CG2 4.49Å; V16-I113 HydrophobicContact CG2-CG2 3.89Å; Y21-I113 HydrophobicContact CD2-CG2 4.38Å; Y21-I113 HydrophobicContact CE2-CG2 3.73Å; V25-I113 HydrophobicContact CB-CD1 4.43Å; V25-I113 HydrophobicContact CG2-CD1 3.95Å; V25-I113 HydrophobicContact CG2-CG2 4.13Å; L28-I113 HydrophobicContact CB-CD1 4.18Å; L28-I113 HydrophobicContact CD1-CD1 3.51Å; L28-I113 HydrophobicContact CD1-CG1 4Å; L28-I113 HydrophobicContact CG-CD1 4.49Å; V91-I113 HydrophobicContact CG1-CD1 3.52Å; V91-I113 HydrophobicContact CG1-CG1 4.24Å; F92-I113 PolarHBondContact O-N 3.23Å; D94-I113 PolarHBondContact N-O 3.17Å; V95-I113 PolarHBondContact N-O 3.25Å
114L98.8Very high98.4Very high0 Ų042.5 Ų42.50%021%0.208CC..EExtended strand (participates in β ladder)trans-117.4137.6-178.1-58.991.4000109.1R13 I14 F15 V16 V95 D97 C112R13-L114 HydrophobicContact CB-CD1 3.93Å; R13-L114 HydrophobicContact CG-CD1 4.25Å; I14-L114 PolarHBondContact O-N 3.08Å; F15-L114 CarbonylContact C-O 3.57Å; F15-L114 WeakPolarHBondContact CA-O 3.29Å; F15-L114 HydrophobicContact CD1-CB 3.73Å; F15-L114 HydrophobicContact CE1-CB 3.87Å; F15-L114 HydrophobicContact CE1-CD2 3.84Å; F15-L114 HydrophobicContact CE1-CG 4.31Å; F15-L114 HydrophobicContact CG-CB 4.47Å; F15-L114 HydrophobicContact CZ-CD2 4.14Å; V16-L114 PolarHBondContact N-O 2.98Å; V95-L114 HydrophobicContact CB-CG 4.09Å; V95-L114 HydrophobicContact CG1-CD2 4.39Å; V95-L114 HydrophobicContact CG1-CG 4.28Å; V95-L114 WeakPolarHBondContact O-CG 3.32Å; D97-L114 WeakPolarHBondContact OD1-CD2 3.46Å; C112-L114 HydrophobicContact CB-CD1 4.43Å
115K98.7Very high98.4Very high86 Ų8640.3 Ų40.337%0.37420%0.196SC..EExtended strand (participates in β ladder)trans-88.9141.8176.8-169.5176-69.7177.60110V16 A18 Y21 R125V16-K115 WeakPolarHBondContact O-CA 3.13Å; A18-K115 HydrophobicContact CB-CD 4.16Å; A18-K115 HydrophobicContact CB-CG 4.13Å; Y21-K115 HydrophobicContact CD1-CD 4.45Å; Y21-K115 HydrophobicContact CD2-CB 3.6Å; Y21-K115 HydrophobicContact CD2-CD 4.42Å; Y21-K115 HydrophobicContact CD2-CG 3.81Å; Y21-K115 VanDerWaalsContact CE1-CE 3.47Å; Y21-K115 HydrophobicContact CE2-CB 3.57Å; Y21-K115 HydrophobicContact CE2-CG 4.28Å; Y21-K115 HydrophobicContact CG-CB 4.24Å; Y21-K115 HydrophobicContact CG-CD 4.21Å; Y21-K115 HydrophobicContact CG-CG 4.04Å; K115-R125 PolarHBondContact O-NH1 2.98Å
116F98.7Very high98.5Very high26 Ų2637.7 Ų37.711%0.11419%0.187CC..EExtended strand (participates in β ladder)trans-138.9164.2169.977-88.2000111.4F15 V16 Q17 A18 T118 V122F15-F116 HydrophobicContact CB-CD1 3.71Å; F15-F116 HydrophobicContact CB-CE1 4.04Å; V16-F116 WeakPolarHBondContact O-CD1 3.5Å; V16-F116 PolarHBondContact O-N 2.61Å; V16-F116 VanDerWaalsContact O-N 3.12Å; Q17-F116 CarbonylContact C-O 3.56Å; Q17-F116 WeakPolarHBondContact CA-O 3.39Å; Q17-F116 HydrophobicContact CB-CE1 3.89Å; Q17-F116 HydrophobicContact CB-CE2 3.94Å; Q17-F116 HydrophobicContact CB-CZ 3.57Å; Q17-F116 HydrophobicContact CG-CD2 4.25Å; Q17-F116 HydrophobicContact CG-CE2 3.74Å; Q17-F116 HydrophobicContact CG-CZ 3.93Å; A18-F116 PolarHBondContact N-O 3.42Å; F116-T118 VanDerWaalsContact CD2-O 3.3Å; F116-T118 WeakPolarHBondContact CD2-O 3.37Å; F116-V122 HydrophobicContact CB-CB 4.14Å; F116-V122 HydrophobicContact CB-CG2 4.4Å; F116-V122 HydrophobicContact CD1-CB 4.25Å; F116-V122 HydrophobicContact CD1-CG2 3.95Å; F116-V122 HydrophobicContact CD2-CB 3.62Å; F116-V122 HydrophobicContact CD2-CG1 3.92Å; F116-V122 HydrophobicContact CD2-CG2 4.23Å; F116-V122 HydrophobicContact CE1-CG2 4.18Å; F116-V122 HydrophobicContact CE2-CB 3.99Å; F116-V122 HydrophobicContact CE2-CG1 3.79Å; F116-V122 HydrophobicContact CE2-CG2 4.47Å; F116-V122 HydrophobicContact CG-CB 3.76Å; F116-V122 HydrophobicContact CG-CG1 4.47Å; F116-V122 HydrophobicContact CG-CG2 3.95Å; F116-V122 HydrophobicContact CZ-CB 4.43Å; F116-V122 HydrophobicContact CZ-CG1 4.24Å; F116-V122 HydrophobicContact CZ-CG2 4.43Å
117N98.5Very high98.5Very high99 Ų9939.1 Ų39.153%0.52920%0.195SC..  trans-113.3-47.8-179.1-60.2-76.4000113Q17 E121Q17-N117 PolarHBondContact NE2-O 3.4Å; Q17-N117 VanDerWaalsContact NE2-O 3.1Å; N117-E121 PolarHBondContact N-OE2 3.32Å
118T98.3Very high98.5Very high67 Ų6740 Ų4041%0.41121%0.213SC..  trans-115.8160.7-173.672.30000112.8F116 E121 V122F116-T118 VanDerWaalsContact CD2-O 3.3Å; F116-T118 WeakPolarHBondContact CD2-O 3.37Å; T118-E121 PolarHBondContact N-OE2 2.88Å; T118-E121 WeakPolarHBondContact OG1-CB 3.29Å; T118-E121 PolarHBondContact OG1-N 2.64Å; T118-V122 PolarHBondContact O-N 2.78Å
119L97.3Very high98.5Very high29 Ų2941.4 Ų41.415%0.15222%0.22CC..Hα-helixtrans-65.5-42.9178.6-170.668.1000111.4V122 I123 K144 R147 I148L119-V122 VanDerWaalsContact O-CG1 3.22Å; L119-V122 WeakPolarHBondContact O-CG1 3.46Å; L119-V122 PolarHBondContact O-N 2.78Å; L119-I123 HydrophobicContact CG-CD1 4.05Å; L119-I123 VanDerWaalsContact O-CG1 3.28Å; L119-I123 WeakPolarHBondContact O-CG1 3.36Å; L119-I123 PolarHBondContact O-N 3.46Å; L119-I123 VanDerWaalsContact O-N 3.1Å; L119-K144 HydrophobicContact CD2-CG 4.38Å; L119-R147 HydrophobicContact CD2-CG 4.29Å; L119-I148 HydrophobicContact CD1-CD1 3.31Å; L119-I148 HydrophobicContact CD1-CG1 3.35Å; L119-I148 HydrophobicContact CG-CG1 4.24Å
120E98.2Very high98.4Very high96 Ų9648.2 Ų48.245%0.44925%0.252SS..Hα-helixtrans-63.9-45-179.7-67.570-156.400110.9V122 I123 E124 R147E120-V122 PolarHBondContact O-N 3.41Å; E120-I123 PolarHBondContact O-N 3.37Å; E120-E124 PolarHBondContact O-N 2.81Å; E120-E124 VanDerWaalsContact O-N 3.09Å; E120-R147 IonicContact OE1-CZ 3.2Å; E120-R147 IonicContact OE1-NH1 2.88Å; E120-R147 PolarHBondContact OE1-NH1 3.05Å; E120-R147 IonicContact OE1-NH2 2.78Å; E120-R147 PolarHBondContact OE1-NH2 3.19Å
121E98.3Very high98.4Very high50 Ų5053.2 Ų53.223%0.23427%0.271CS..Hα-helixtrans-58.2-48.7176.5-177.6-150.6146.500111.3N117 T118 I123 E124 R125N117-E121 PolarHBondContact N-OE2 3.32Å; T118-E121 PolarHBondContact N-OE2 2.88Å; T118-E121 WeakPolarHBondContact OG1-CB 3.29Å; T118-E121 PolarHBondContact OG1-N 2.64Å; E121-I123 VanDerWaalsContact C-N 3.34Å; E121-I123 PolarHBondContact O-N 2.71Å; E121-E124 PolarHBondContact O-N 3.39Å; E121-R125 WeakPolarHBondContact O-CB 3.41Å; E121-R125 VanDerWaalsContact O-CG 3.24Å; E121-R125 WeakPolarHBondContact O-CG 3.32Å; E121-R125 PolarHBondContact O-N 3.3Å; E121-R125 IonicContact OE1-CZ 3.36Å; E121-R125 IonicContact OE1-NH1 3.1Å; E121-R125 PolarHBondContact OE1-NH1 2.91Å
122V98.5Very high98.4Very high12 Ų1252 Ų527%0.07327%0.267CS..Hα-helixtrans-69.5-32.3-176.870.10000112.4F15 F116 T118 L119 E120 A126F15-V122 HydrophobicContact CB-CG2 3.51Å; F15-V122 HydrophobicContact CD1-CG2 4.02Å; F15-V122 HydrophobicContact CD2-CG2 4.21Å; F15-V122 HydrophobicContact CG-CG2 3.66Å; F116-V122 HydrophobicContact CB-CB 4.14Å; F116-V122 HydrophobicContact CB-CG2 4.4Å; F116-V122 HydrophobicContact CD1-CB 4.25Å; F116-V122 HydrophobicContact CD1-CG2 3.95Å; F116-V122 HydrophobicContact CD2-CB 3.62Å; F116-V122 HydrophobicContact CD2-CG1 3.92Å; F116-V122 HydrophobicContact CD2-CG2 4.23Å; F116-V122 HydrophobicContact CE1-CG2 4.18Å; F116-V122 HydrophobicContact CE2-CB 3.99Å; F116-V122 HydrophobicContact CE2-CG1 3.79Å; F116-V122 HydrophobicContact CE2-CG2 4.47Å; F116-V122 HydrophobicContact CG-CB 3.76Å; F116-V122 HydrophobicContact CG-CG1 4.47Å; F116-V122 HydrophobicContact CG-CG2 3.95Å; F116-V122 HydrophobicContact CZ-CB 4.43Å; F116-V122 HydrophobicContact CZ-CG1 4.24Å; F116-V122 HydrophobicContact CZ-CG2 4.43Å; T118-V122 PolarHBondContact O-N 2.78Å; L119-V122 VanDerWaalsContact O-CG1 3.22Å; L119-V122 WeakPolarHBondContact O-CG1 3.46Å; L119-V122 PolarHBondContact O-N 2.78Å; E120-V122 PolarHBondContact O-N 3.41Å; V122-A126 WeakPolarHBondContact O-CB 3.36Å; V122-A126 PolarHBondContact O-N 2.89Å
123I98.6Very high98.4Very high21 Ų2153.2 Ų53.211%0.10827%0.273CS..Hα-helixtrans-64.7-48.2174.5-72.4166.8000110.3L119 E120 E121 R125 A126 N127 I148 C151L119-I123 HydrophobicContact CG-CD1 4.05Å; L119-I123 VanDerWaalsContact O-CG1 3.28Å; L119-I123 WeakPolarHBondContact O-CG1 3.36Å; L119-I123 PolarHBondContact O-N 3.46Å; L119-I123 VanDerWaalsContact O-N 3.1Å; E120-I123 PolarHBondContact O-N 3.37Å; E121-I123 VanDerWaalsContact C-N 3.34Å; E121-I123 PolarHBondContact O-N 2.71Å; I123-R125 PolarHBondContact O-N 3.05Å; I123-A126 PolarHBondContact O-N 2.87Å; I123-N127 PolarHBondContact O-N 3.04Å; I123-I148 HydrophobicContact CD1-CG1 4.23Å; I123-I148 HydrophobicContact CG1-CG1 4.28Å; I123-I148 HydrophobicContact CG1-CG2 4.47Å; I123-C151 HydrophobicContact CD1-CB 4.03Å; I123-C151 HydrophobicContact CG1-CB 4.39Å; I123-C151 HydrophobicContact CG2-CB 3.58Å
124E98.6Very high98.4Very high147 Ų14754.2 Ų54.269%0.68728%0.284SS*.Hα-helixtrans-57.9-50.7177.7-176.8179.9175.400110.9E120 E121 A126 N127 A128E120-E124 PolarHBondContact O-N 2.81Å; E120-E124 VanDerWaalsContact O-N 3.09Å; E121-E124 PolarHBondContact O-N 3.39Å; E124-A126 PolarHBondContact O-N 2.78Å; E124-N127 PolarHBondContact O-N 2.79Å; E124-N127 VanDerWaalsContact O-N 3.16Å; E124-A128 WeakPolarHBondContact O-CB 3.45Å; E124-A128 PolarHBondContact O-N 3.04Å
125R98.6Very high98.3Very high37 Ų3755.1 Ų55.114%0.1429%0.292CS..Hα-helixtrans-66-36-179.9-65.8172.165.4-164.8-3.9112.7R13 F15 D97 K115 E121 I123 N127 A128R13-R125 PolarHBondContact NH1-O 2.99Å; F15-R125 HydrophobicContact CE1-CB 4.01Å; F15-R125 HydrophobicContact CZ-CB 4.13Å; D97-R125 IonicContact OD1-CZ 3.8Å; D97-R125 IonicContact OD1-NE 2.66Å; D97-R125 PolarHBondContact OD1-NE 2.79Å; D97-R125 IonicContact OD1-NH2 2.77Å; D97-R125 PolarHBondContact OD1-NH2 2.86Å; D97-R125 IonicContact OD2-CZ 3.55Å; D97-R125 IonicContact OD2-NE 3.39Å; D97-R125 PolarHBondContact OD2-NE 2.92Å; D97-R125 IonicContact OD2-NH2 2.81Å; D97-R125 PolarHBondContact OD2-NH2 3.38Å; K115-R125 PolarHBondContact O-NH1 2.98Å; E121-R125 WeakPolarHBondContact O-CB 3.41Å; E121-R125 VanDerWaalsContact O-CG 3.24Å; E121-R125 WeakPolarHBondContact O-CG 3.32Å; E121-R125 PolarHBondContact O-N 3.3Å; E121-R125 IonicContact OE1-CZ 3.36Å; E121-R125 IonicContact OE1-NH1 3.1Å; E121-R125 PolarHBondContact OE1-NH1 2.91Å; I123-R125 PolarHBondContact O-N 3.05Å; R125-N127 VanDerWaalsContact C-N 3.3Å; R125-N127 PolarHBondContact O-N 2.76Å; R125-A128 PolarHBondContact O-N 2.77Å
126A98.6Very high98.3Very high19 Ų1952.5 Ų52.516%0.15729%0.289CS..Hα-helixtrans-62-39.5174.300000111.3R13 V122 I123 E124 V152R13-A126 PolarHBondContact NH2-O 3.17Å; V122-A126 WeakPolarHBondContact O-CB 3.36Å; V122-A126 PolarHBondContact O-N 2.89Å; I123-A126 PolarHBondContact O-N 2.87Å; E124-A126 PolarHBondContact O-N 2.78Å; A126-V152 HydrophobicContact CB-CG2 4.19Å
127N98.6Very high98.3Very high32 Ų3252 Ų5217%0.17129%0.288CS..Hα-helixtrans-83.2-16.2180-72.2-16.9000114.6I123 E124 R125 T129 C151 V152 E153 K175I123-N127 PolarHBondContact O-N 3.04Å; E124-N127 PolarHBondContact O-N 2.79Å; E124-N127 VanDerWaalsContact O-N 3.16Å; R125-N127 VanDerWaalsContact C-N 3.3Å; R125-N127 PolarHBondContact O-N 2.76Å; N127-T129 PolarHBondContact O-N 2.9Å; N127-C151 PolarHBondContact ND2-O 2.82Å; N127-V152 WeakPolarHBondContact OD1-CA 3.13Å; N127-E153 PolarHBondContact OD1-N 3.34Å; N127-K175 PolarHBondContact O-NZ 3.24Å
128A98.4Very high98.3Very high78 Ų7854 Ų5465%0.64529%0.292SS*.SBendtrans-70.761.5176.900000112.8E124 R125E124-A128 WeakPolarHBondContact O-CB 3.45Å; E124-A128 PolarHBondContact O-N 3.04Å; R125-A128 PolarHBondContact O-N 2.77Å
129T98.2Very high98.3Very high35 Ų3552.3 Ų52.322%0.21528%0.282CS..SBendtrans-155.7155179.41800000110.3N127 Y131 K175N127-T129 PolarHBondContact O-N 2.9Å; T129-Y131 VanDerWaalsContact C-N 3.26Å; T129-Y131 WeakPolarHBondContact CG2-O 3.25Å; T129-Y131 PolarHBondContact OG1-N 3.08Å; T129-K175 WeakPolarHBondContact O-CD 3.34Å; T129-K175 PolarHBondContact O-NZ 2.81Å
130H97.6Very high98.3Very high143 Ų14356.8 Ų56.866%0.66232%0.316SS*.SBendtrans-78-11.7171.4-57.7-60.1000112.9K175 M176H130-K175 WeakPolarHBondContact O-CB 3.49Å; H130-M176 HydrophobicContact CB-CG 4.34Å; H130-M176 HydrophobicContact CB-SD 4.04Å; H130-M176 WeakPolarHBondContact O-CB 3.48Å; H130-M176 PolarHBondContact O-N 3.01Å
131Y98.5Very high98.4Very high109 Ų10954.7 Ų54.743%0.42731%0.307SS..  trans-93165.4179.2-59.8-60.2000112.5T129 S177T129-Y131 VanDerWaalsContact C-N 3.26Å; T129-Y131 WeakPolarHBondContact CG2-O 3.25Å; T129-Y131 PolarHBondContact OG1-N 3.08Å; Y131-S177 WeakPolarHBondContact CA-OG 3.22Å
132G98.4Very high98.3Very high6 Ų657.5 Ų57.56%0.06232%0.322CS..  trans-17243.4179.600000113E153 A154 G155 Y174 S177G132-E153 WeakPolarHBondContact CA-O 3.38Å; G132-A154 WeakPolarHBondContact O-CA 3.3Å; G132-G155 PolarHBondContact O-N 2.88Å; G132-Y174 PolarHBondContact O-N 3.13Å; G132-S177 PolarHBondContact N-OG 3.45Å
133L98.4Very high98.3Very high25 Ų2563.5 Ų63.513%0.13135%0.353CS..SBendtrans-80.8-62.7-176.2-167.559.1000112.6C8 V9 G155 S156 F171 S177C8-L133 HydrophobicContact CB-CD2 3.5Å; V9-L133 HydrophobicContact CG1-CB 4.28Å; V9-L133 HydrophobicContact CG1-CD2 3.64Å; V9-L133 HydrophobicContact CG1-CG 3.59Å; L133-G155 PolarHBondContact O-N 2.85Å; L133-S156 PolarHBondContact O-N 3.08Å; L133-F171 HydrophobicContact CD1-CE1 3.95Å; L133-F171 HydrophobicContact CD1-CZ 4.01Å; L133-F171 HydrophobicContact CD2-CE1 4.42Å; L133-F171 HydrophobicContact CD2-CZ 4.13Å; L133-F171 HydrophobicContact CG-CE1 4.37Å; L133-F171 HydrophobicContact CG-CZ 3.97Å; L133-S177 PolarHBondContact N-OG 3.33Å
134G97.6Very high98.3Very high22 Ų2267.1 Ų67.123%0.22737%0.368CS..EExtended strand (participates in β ladder)trans-137.7143.3-177.900000111.8S156G134-S156 CarbonylContact C-O 3.43Å; G134-S156 VanDerWaalsContact CA-O 3.3Å; G134-S156 WeakPolarHBondContact CA-O 3.45Å
135A98.5Very high98.2Very high19 Ų1960.1 Ų60.116%0.15734%0.336CS..EExtended strand (participates in β ladder)trans-144.6167.9175.200000110.6V152 A154 S156 F157 W158A135-V152 HydrophobicContact CB-CG1 3.71Å; A135-A154 HydrophobicContact CB-CB 3.67Å; A135-S156 PolarHBondContact N-O 3.48Å; A135-F157 HydrophobicContact CB-CD2 3.74Å; A135-F157 HydrophobicContact CB-CE2 3.89Å; A135-F157 CarbonylContact O-C 3.37Å; A135-F157 VanDerWaalsContact O-CA 3.3Å; A135-F157 WeakPolarHBondContact O-CA 3.35Å; A135-W158 PolarHBondContact O-N 3.4Å
136G98Very high98.2Very high31 Ų3162.5 Ų62.532%0.3235%0.35SS..EExtended strand (participates in β ladder)trans-165163.5173.700000113.8W158G136-W158 CarbonylContact C-O 3.59Å; G136-W158 WeakPolarHBondContact CA-O 3.38Å
137V98.5Very high98.2Very high14 Ų1467.2 Ų67.29%0.08536%0.363CS..EExtended strand (participates in β ladder)trans-127.2141.2179.665.60000110.3T139 A145 I148 F157 W158 I159 N160V137-T139 HydrophobicContact CG1-CG2 4.47Å; V137-T139 HydrophobicContact CG2-CG2 3.76Å; V137-A145 HydrophobicContact CG1-CB 4.26Å; V137-I148 HydrophobicContact CB-CD1 4.41Å; V137-I148 HydrophobicContact CG2-CD1 3.65Å; V137-F157 HydrophobicContact CB-CE1 4.12Å; V137-F157 HydrophobicContact CB-CZ 4.01Å; V137-F157 HydrophobicContact CG1-CE1 3.65Å; V137-F157 HydrophobicContact CG1-CZ 4.04Å; V137-W158 PolarHBondContact N-O 3Å; V137-I159 HydrophobicContact CG1-CB 4.3Å; V137-I159 HydrophobicContact CG1-CG1 3.91Å; V137-I159 HydrophobicContact CG1-CG2 4.23Å; V137-N160 PolarHBondContact O-N 2.98Å
138F98.5Very high98.2Very high142 Ų14266.8 Ų66.862%0.62336%0.361SS*.  trans-116.4109.1169.4-68.1-95.9000109N160 Y162F138-N160 VanDerWaalsContact CA-OD1 3.32Å; F138-N160 WeakPolarHBondContact CA-OD1 3.3Å; F138-Y162 HydrophobicContact CE2-CD2 4.41Å
139T98.5Very high98.1Very high31 Ų3164.3 Ų64.319%0.1934%0.34CS..  trans-160.3146.9-179-179.10000110.3V137 D141 K144 A145 N160V137-T139 HydrophobicContact CG1-CG2 4.47Å; V137-T139 HydrophobicContact CG2-CG2 3.76Å; T139-D141 VanDerWaalsContact C-N 3.35Å; T139-D141 VanDerWaalsContact CG2-O 3.3Å; T139-D141 WeakPolarHBondContact CG2-O 2.97Å; T139-D141 WeakPolarHBondContact OG1-CB 3.3Å; T139-D141 PolarHBondContact OG1-N 3.17Å; T139-D141 VanDerWaalsContact OG1-N 3.08Å; T139-K144 HydrophobicContact CG2-CB 4.48Å; T139-A145 HydrophobicContact CG2-CB 3.69Å; T139-N160 PolarHBondContact N-OD1 3.37Å; T139-N160 PolarHBondContact O-ND2 3.09Å; T139-N160 PolarHBondContact O-OD1 3.36Å; T139-N160 VanDerWaalsContact O-OD1 3.08Å
140S98.3Very high98.1Very high124 Ų12469.9 Ų69.987%0.86736%0.364SS*.SBendtrans-86.2-9.2169.358.50000113.2
141D98.4Very high98.2Very high51 Ų5165.7 Ų65.727%0.27335%0.35SS..  trans-90.3111179.2-178.4-31.2000110T139 D143 K144 A145T139-D141 VanDerWaalsContact C-N 3.35Å; T139-D141 VanDerWaalsContact CG2-O 3.3Å; T139-D141 WeakPolarHBondContact CG2-O 2.97Å; T139-D141 WeakPolarHBondContact OG1-CB 3.3Å; T139-D141 PolarHBondContact OG1-N 3.17Å; T139-D141 VanDerWaalsContact OG1-N 3.08Å; D141-D143 PolarHBondContact OD1-N 2.92Å; D141-K144 HydrophobicContact CB-CB 4.15Å; D141-K144 HydrophobicContact CB-CD 4.1Å; D141-K144 HydrophobicContact CB-CG 4.18Å; D141-K144 PolarHBondContact O-N 3.07Å; D141-K144 PolarHBondContact OD1-N 3.07Å; D141-K144 WeakPolarHBondContact OD2-CE 3.4Å; D141-K144 IonicContact OD2-NZ 2.73Å; D141-K144 PolarHBondContact OD2-NZ 3.16Å; D141-A145 WeakPolarHBondContact O-CB 3.32Å; D141-A145 PolarHBondContact O-N 2.66Å
142M96.8Very high98.2Very high109 Ų10961.3 Ų61.354%0.53733%0.334SS..Hα-helixtrans-70.8-29.6-175.9-72.5-57.7-57.400113.4A145 M146M142-A145 PolarHBondContact O-N 2.76Å; M142-M146 WeakPolarHBondContact O-CB 3.49Å; M142-M146 WeakPolarHBondContact O-CG 3.3Å; M142-M146 PolarHBondContact O-N 2.94Å
143D98.1Very high98.2Very high138 Ų13865.2 Ų65.274%0.73835%0.351SS*.Hα-helixtrans-68.1-43.3176.9-68.5-19.6000109.7D141 R147D141-D143 PolarHBondContact OD1-N 2.92Å; D143-R147 WeakPolarHBondContact O-CB 3.1Å; D143-R147 PolarHBondContact O-N 3.44Å
144K98.2Very high98.2Very high97 Ų9764.6 Ų64.642%0.42235%0.35SS..Hα-helixtrans-62.9-44.9171.7-68.8-176-175.1108.60111.6L119 T139 D141 M146 R147 I148L119-K144 HydrophobicContact CD2-CG 4.38Å; T139-K144 HydrophobicContact CG2-CB 4.48Å; D141-K144 HydrophobicContact CB-CB 4.15Å; D141-K144 HydrophobicContact CB-CD 4.1Å; D141-K144 HydrophobicContact CB-CG 4.18Å; D141-K144 PolarHBondContact O-N 3.07Å; D141-K144 PolarHBondContact OD1-N 3.07Å; D141-K144 WeakPolarHBondContact OD2-CE 3.4Å; D141-K144 IonicContact OD2-NZ 2.73Å; D141-K144 PolarHBondContact OD2-NZ 3.16Å; K144-M146 PolarHBondContact O-N 2.82Å; K144-R147 PolarHBondContact O-N 2.85Å; K144-I148 VanDerWaalsContact O-CG1 3.29Å; K144-I148 WeakPolarHBondContact O-CG1 3.42Å; K144-I148 PolarHBondContact O-N 2.87Å
145A98.4Very high98.2Very high0 Ų064.4 Ų64.40%035%0.348CS..Hα-helixtrans-57-50.6-179.400000111.4V137 T139 D141 M142 A149 I159V137-A145 HydrophobicContact CG1-CB 4.26Å; T139-A145 HydrophobicContact CG2-CB 3.69Å; D141-A145 WeakPolarHBondContact O-CB 3.32Å; D141-A145 PolarHBondContact O-N 2.66Å; M142-A145 PolarHBondContact O-N 2.76Å; A145-A149 VanDerWaalsContact O-CB 3.27Å; A145-A149 WeakPolarHBondContact O-CB 2.87Å; A145-A149 PolarHBondContact O-N 3.3Å; A145-I159 HydrophobicContact CB-CD1 4.23Å; A145-I159 HydrophobicContact CB-CG2 3.93Å
146M98.1Very high98.1Very high88 Ų8864.3 Ų64.343%0.43335%0.346SS..Hα-helixtrans-68.9-40.4-179.4-68.8-53.7-57.600112.4M142 K144 A149 Q150 I159M142-M146 WeakPolarHBondContact O-CB 3.49Å; M142-M146 WeakPolarHBondContact O-CG 3.3Å; M142-M146 PolarHBondContact O-N 2.94Å; K144-M146 PolarHBondContact O-N 2.82Å; M146-A149 PolarHBondContact O-N 3.04Å; M146-Q150 WeakPolarHBondContact O-CB 3.48Å; M146-Q150 VanDerWaalsContact O-CG 3.31Å; M146-Q150 WeakPolarHBondContact O-CG 3.24Å; M146-Q150 PolarHBondContact O-N 3.28Å; M146-I159 HydrophobicContact SD-CD1 4.07Å
147R98Very high98.2Very high117 Ų11765.2 Ų65.244%0.44234%0.341SS..Hα-helixtrans-61.3-46.5177.7-175.5167.6179.9-152.8-8.2111.8L119 E120 D143 K144 Q150 C151L119-R147 HydrophobicContact CD2-CG 4.29Å; E120-R147 IonicContact OE1-CZ 3.2Å; E120-R147 IonicContact OE1-NH1 2.88Å; E120-R147 PolarHBondContact OE1-NH1 3.05Å; E120-R147 IonicContact OE1-NH2 2.78Å; E120-R147 PolarHBondContact OE1-NH2 3.19Å; D143-R147 WeakPolarHBondContact O-CB 3.1Å; D143-R147 PolarHBondContact O-N 3.44Å; K144-R147 PolarHBondContact O-N 2.85Å; R147-Q150 PolarHBondContact O-N 3.29Å; R147-C151 WeakPolarHBondContact O-CB 3.28Å; R147-C151 PolarHBondContact O-N 3.06Å; R147-C151 VanDerWaalsContact O-N 3.14Å; R147-C151 PolarHBondContact O-SG 3.07Å
148I98Very high98.1Very high23 Ų2365.5 Ų65.512%0.11834%0.341CS..Hα-helixtrans-65.3-45.2176.9-60.2175.4000110.3L119 I123 V137 K144 Q150 C151 V152 F157L119-I148 HydrophobicContact CD1-CD1 3.31Å; L119-I148 HydrophobicContact CD1-CG1 3.35Å; L119-I148 HydrophobicContact CG-CG1 4.24Å; I123-I148 HydrophobicContact CD1-CG1 4.23Å; I123-I148 HydrophobicContact CG1-CG1 4.28Å; I123-I148 HydrophobicContact CG1-CG2 4.47Å; V137-I148 HydrophobicContact CB-CD1 4.41Å; V137-I148 HydrophobicContact CG2-CD1 3.65Å; K144-I148 VanDerWaalsContact O-CG1 3.29Å; K144-I148 WeakPolarHBondContact O-CG1 3.42Å; K144-I148 PolarHBondContact O-N 2.87Å; I148-Q150 PolarHBondContact O-N 3.16Å; I148-C151 PolarHBondContact O-N 3.23Å; I148-C151 VanDerWaalsContact O-N 3.13Å; I148-V152 HydrophobicContact CG2-CG2 3.56Å; I148-V152 WeakPolarHBondContact O-CB 3.38Å; I148-V152 WeakPolarHBondContact O-CG2 3.48Å; I148-V152 PolarHBondContact O-N 3.28Å; I148-F157 HydrophobicContact CB-CZ 4.33Å; I148-F157 HydrophobicContact CG2-CE2 4.08Å; I148-F157 HydrophobicContact CG2-CZ 3.67Å
149A98Very high98.1Very high26 Ų2661.4 Ų61.422%0.21533%0.325CS..Hα-helixtrans-58.6-34.1-179.300000113A145 M146 F157 I159A145-A149 VanDerWaalsContact O-CB 3.27Å; A145-A149 WeakPolarHBondContact O-CB 2.87Å; A145-A149 PolarHBondContact O-N 3.3Å; M146-A149 PolarHBondContact O-N 3.04Å; A149-F157 HydrophobicContact CB-CD1 3.47Å; A149-F157 VanDerWaalsContact CB-CD1 3.47Å; A149-F157 HydrophobicContact CB-CE1 3.51Å; A149-F157 HydrophobicContact CB-CG 4.1Å; A149-F157 HydrophobicContact CB-CZ 4.18Å; A149-I159 HydrophobicContact CB-CD1 4.33Å
150Q98.1Very high98.1Very high152 Ų15263.9 Ų63.971%0.7134%0.337SS*.Hα-helixtrans-77.9-33.4176.9-73.3176.1-18.200113.4M146 R147 I148M146-Q150 WeakPolarHBondContact O-CB 3.48Å; M146-Q150 VanDerWaalsContact O-CG 3.31Å; M146-Q150 WeakPolarHBondContact O-CG 3.24Å; M146-Q150 PolarHBondContact O-N 3.28Å; R147-Q150 PolarHBondContact O-N 3.29Å; I148-Q150 PolarHBondContact O-N 3.16Å
151C98.3Very high98.1Very high55 Ų5560.2 Ų60.237%0.37231%0.312SS..Hα-helixtrans-89.7-27.7-174.7-65.50000113.9I123 N127 R147 I148I123-C151 HydrophobicContact CD1-CB 4.03Å; I123-C151 HydrophobicContact CG1-CB 4.39Å; I123-C151 HydrophobicContact CG2-CB 3.58Å; N127-C151 PolarHBondContact ND2-O 2.82Å; R147-C151 WeakPolarHBondContact O-CB 3.28Å; R147-C151 PolarHBondContact O-N 3.06Å; R147-C151 VanDerWaalsContact O-N 3.14Å; R147-C151 PolarHBondContact O-SG 3.07Å; I148-C151 PolarHBondContact O-N 3.23Å; I148-C151 VanDerWaalsContact O-N 3.13Å
152V98.6Very high98Very high17 Ų1761.5 Ų61.510%0.10331%0.313CS..SBendtrans-77.7126-178.6172.60000110.5A126 N127 A135 I148 A154 F157A126-V152 HydrophobicContact CB-CG2 4.19Å; N127-V152 WeakPolarHBondContact OD1-CA 3.13Å; A135-V152 HydrophobicContact CB-CG1 3.71Å; I148-V152 HydrophobicContact CG2-CG2 3.56Å; I148-V152 WeakPolarHBondContact O-CB 3.38Å; I148-V152 WeakPolarHBondContact O-CG2 3.48Å; I148-V152 PolarHBondContact O-N 3.28Å; V152-A154 HydrophobicContact CG1-CB 4.38Å; V152-A154 PolarHBondContact O-N 2.83Å; V152-F157 HydrophobicContact CB-CD2 4.09Å; V152-F157 HydrophobicContact CB-CE2 3.69Å; V152-F157 HydrophobicContact CG1-CD2 4.16Å; V152-F157 HydrophobicContact CG1-CE2 3.93Å; V152-F157 HydrophobicContact CG2-CE2 4.09Å
153E98.5Very high97.9Very high88 Ų8858.9 Ų58.941%0.41130%0.301SS..  trans-83.778.6-176.6-63.7175.8144.700110.9N127 G132 Y174 K175N127-E153 PolarHBondContact OD1-N 3.34Å; G132-E153 WeakPolarHBondContact CA-O 3.38Å; E153-Y174 HydrophobicContact CB-CD2 4.06Å; E153-K175 WeakPolarHBondContact OE2-CE 3.41Å; E153-K175 IonicContact OE2-NZ 2.74Å; E153-K175 PolarHBondContact OE2-NZ 3.1Å
154A98.4Very high97.8Very high12 Ų1259.6 Ų59.610%0.09930%0.298CS..  trans-134.9145.9174.900000111.4G132 A135 V152 S156G132-A154 WeakPolarHBondContact O-CA 3.3Å; A135-A154 HydrophobicContact CB-CB 3.67Å; V152-A154 HydrophobicContact CG1-CB 4.38Å; V152-A154 PolarHBondContact O-N 2.83Å; A154-S156 VanDerWaalsContact C-N 3.34Å
155G97.8Very high97.6Very high19 Ų1958.3 Ų58.320%0.19630%0.298CS..SBendtrans-77.3-17.9-179.900000114.9G132 L133 G172 Y174G132-G155 PolarHBondContact O-N 2.88Å; L133-G155 PolarHBondContact O-N 2.85Å; G155-G172 VanDerWaalsContact CA-O 3.25Å; G155-G172 WeakPolarHBondContact CA-O 3.41Å; G155-Y174 VanDerWaalsContact CA-CD1 3.47Å
156S97.7Very high97.5Very high17 Ų1759.8 Ų59.812%0.11931%0.309CS..EExtended strand (participates in β ladder)trans-130.9132.2165.1-66.70000110.1L133 G134 A135 A154 F171L133-S156 PolarHBondContact O-N 3.08Å; G134-S156 CarbonylContact C-O 3.43Å; G134-S156 VanDerWaalsContact CA-O 3.3Å; G134-S156 WeakPolarHBondContact CA-O 3.45Å; A135-S156 PolarHBondContact N-O 3.48Å; A154-S156 VanDerWaalsContact C-N 3.34Å; S156-F171 WeakPolarHBondContact OG-CD2 3.19Å
157F98.2Very high97.4Very high49 Ų4960.1 Ų60.122%0.21532%0.317CS..EExtended strand (participates in β ladder)trans-128.5122.8179.7-163.6-79.8000110.7A135 V137 I148 A149 V152 I159A135-F157 HydrophobicContact CB-CD2 3.74Å; A135-F157 HydrophobicContact CB-CE2 3.89Å; A135-F157 CarbonylContact O-C 3.37Å; A135-F157 VanDerWaalsContact O-CA 3.3Å; A135-F157 WeakPolarHBondContact O-CA 3.35Å; V137-F157 HydrophobicContact CB-CE1 4.12Å; V137-F157 HydrophobicContact CB-CZ 4.01Å; V137-F157 HydrophobicContact CG1-CE1 3.65Å; V137-F157 HydrophobicContact CG1-CZ 4.04Å; I148-F157 HydrophobicContact CB-CZ 4.33Å; I148-F157 HydrophobicContact CG2-CE2 4.08Å; I148-F157 HydrophobicContact CG2-CZ 3.67Å; A149-F157 HydrophobicContact CB-CD1 3.47Å; A149-F157 VanDerWaalsContact CB-CD1 3.47Å; A149-F157 HydrophobicContact CB-CE1 3.51Å; A149-F157 HydrophobicContact CB-CG 4.1Å; A149-F157 HydrophobicContact CB-CZ 4.18Å; V152-F157 HydrophobicContact CB-CD2 4.09Å; V152-F157 HydrophobicContact CB-CE2 3.69Å; V152-F157 HydrophobicContact CG1-CD2 4.16Å; V152-F157 HydrophobicContact CG1-CE2 3.93Å; V152-F157 HydrophobicContact CG2-CE2 4.09Å; F157-I159 HydrophobicContact CD1-CG1 4.21Å; F157-I159 HydrophobicContact CE1-CG1 4.11Å
158W98.4Very high97.4Very high20 Ų2061 Ų618%0.07633%0.327CS..EExtended strand (participates in β ladder)trans-106.4133-178.9-58.8-77.5000111.9V9 A135 G136 V137 S161 Y162 F164V9-W158 HydrophobicContact CB-CH2 3.89Å; V9-W158 HydrophobicContact CB-CZ3 4.34Å; V9-W158 HydrophobicContact CG1-CH2 3.98Å; V9-W158 HydrophobicContact CG2-CH2 4.14Å; A135-W158 PolarHBondContact O-N 3.4Å; G136-W158 CarbonylContact C-O 3.59Å; G136-W158 WeakPolarHBondContact CA-O 3.38Å; V137-W158 PolarHBondContact N-O 3Å; W158-S161 WeakPolarHBondContact CB-O 3.11Å; W158-Y162 HydrophobicContact CE3-CD1 4.43Å; W158-Y162 AromaticContact CE3-CD2 3.96Å; W158-Y162 HydrophobicContact CE3-CD2 3.96Å; W158-Y162 HydrophobicContact CE3-CE1 4.41Å; W158-Y162 AromaticContact CE3-CE2 3.94Å; W158-Y162 HydrophobicContact CE3-CE2 3.94Å; W158-Y162 HydrophobicContact CE3-CG 4.21Å; W158-Y162 HydrophobicContact CZ3-CE1 4.18Å; W158-Y162 HydrophobicContact CZ3-CE2 4.28Å; W158-F164 PolarHBondContact NE1-O 3.2Å
159I98.3Very high97.4Very high56 Ų5663.8 Ų63.829%0.28735%0.345SS..EExtended strand (participates in β ladder)trans-105.6126173.4-61.3172.3000108.2V137 A145 M146 A149 F157 S161V137-I159 HydrophobicContact CG1-CB 4.3Å; V137-I159 HydrophobicContact CG1-CG1 3.91Å; V137-I159 HydrophobicContact CG1-CG2 4.23Å; A145-I159 HydrophobicContact CB-CD1 4.23Å; A145-I159 HydrophobicContact CB-CG2 3.93Å; M146-I159 HydrophobicContact SD-CD1 4.07Å; A149-I159 HydrophobicContact CB-CD1 4.33Å; F157-I159 HydrophobicContact CD1-CG1 4.21Å; F157-I159 HydrophobicContact CE1-CG1 4.11Å; I159-S161 PolarHBondContact O-N 3.1Å; I159-S161 PolarHBondContact O-OG 3.45Å; I159-S161 VanDerWaalsContact O-OG 3.06Å
160N97.9Very high97.4Very high83 Ų8364.4 Ų64.444%0.44435%0.346SS..SBendtrans50.825.9-179.9-65.8-37.1000114.6V137 F138 T139V137-N160 PolarHBondContact O-N 2.98Å; F138-N160 VanDerWaalsContact CA-OD1 3.32Å; F138-N160 WeakPolarHBondContact CA-OD1 3.3Å; T139-N160 PolarHBondContact N-OD1 3.37Å; T139-N160 PolarHBondContact O-ND2 3.09Å; T139-N160 PolarHBondContact O-OD1 3.36Å; T139-N160 VanDerWaalsContact O-OD1 3.08Å
161S97.1Very high97.4Very high48 Ų4858.4 Ų58.434%0.33632%0.318SS..  trans-155.8171.6179.656.40000108W158 I159W158-S161 WeakPolarHBondContact CB-O 3.11Å; I159-S161 PolarHBondContact O-N 3.1Å; I159-S161 PolarHBondContact O-OG 3.45Å; I159-S161 VanDerWaalsContact O-OG 3.06Å
162Y97.3Very high97.4Very high78 Ų7856.3 Ų56.331%0.30631%0.305SS..  trans-156.3145.1176.5-151.7-92.1000110.6V9 G11 F138 W158 F164V9-Y162 VanDerWaalsContact O-CE1 3.23Å; V9-Y162 WeakPolarHBondContact O-CE1 3.18Å; V9-Y162 PolarHBondContact O-OH 3.13Å; G11-Y162 VanDerWaalsContact CA-OH 3.22Å; G11-Y162 WeakPolarHBondContact CA-OH 3.41Å; G11-Y162 PolarHBondContact N-OH 3.45Å; F138-Y162 HydrophobicContact CE2-CD2 4.41Å; W158-Y162 HydrophobicContact CE3-CD1 4.43Å; W158-Y162 AromaticContact CE3-CD2 3.96Å; W158-Y162 HydrophobicContact CE3-CD2 3.96Å; W158-Y162 HydrophobicContact CE3-CE1 4.41Å; W158-Y162 AromaticContact CE3-CE2 3.94Å; W158-Y162 HydrophobicContact CE3-CE2 3.94Å; W158-Y162 HydrophobicContact CE3-CG 4.21Å; W158-Y162 HydrophobicContact CZ3-CE1 4.18Å; W158-Y162 HydrophobicContact CZ3-CE2 4.28Å; Y162-F164 PolarHBondContact O-N 3.45Å
163N95.4Very high97.3Very high53 Ų5355.7 Ų55.728%0.28330%0.303SS..SBendtrans55.933.3178.4-166.637.8000113.7V9 V165V9-N163 VanDerWaalsContact CG2-OD1 3.23Å; V9-N163 WeakPolarHBondContact CG2-OD1 3.43Å; N163-V165 PolarHBondContact O-N 3.47Å
164F94.9Very high97.3Very high154 Ų15456.7 Ų56.768%0.67530%0.304SS*.  trans-87.6104.5171.2-170.8-95.8000108.6W158 Y162W158-F164 PolarHBondContact NE1-O 3.2Å; Y162-F164 PolarHBondContact O-N 3.45Å
165V94.3Very high97.2Very high70 Ų7060.1 Ų60.142%0.42432%0.316SS..  trans-116.5134-177.8-177.10000108.8N163 F183N163-V165 PolarHBondContact O-N 3.47Å; V165-F183 HydrophobicContact CG1-CE2 4.36Å
166S95.7Very high97.3Very high31 Ų3166.2 Ų66.222%0.21734%0.341CS..  trans-133.2143.3-177.9-154.40000110.5Q168 T169S166-Q168 PolarHBondContact O-N 3.44Å; S166-Q168 PolarHBondContact OG-OE1 3.21Å; S166-T169 PolarHBondContact O-N 2.86Å
167P97.1Very high97.3Very high94 Ų9467 Ų6761%0.6135%0.347SS*.THydrogen-bonded Turntrans-57.5-23178.5-2634.4000114.7G184P167-G184 PolarHBondContact O-N 3.04Å
168Q97.8Very high97.3Very high137 Ų13766.2 Ų66.264%0.6435%0.353SS*.THydrogen-bonded Turntrans-84.5-13.9-178.9-56.677.61200113.4S166 G184S166-Q168 PolarHBondContact O-N 3.44Å; S166-Q168 PolarHBondContact OG-OE1 3.21Å; Q168-G184 WeakPolarHBondContact O-CA 3.5Å
169T97.5Very high97.2Very high81 Ų8174.4 Ų74.450%0.49739%0.394SS..SBendtrans-108.1127.4-174.3-53.40000109.4S166 F183S166-T169 PolarHBondContact O-N 2.86Å; T169-F183 WeakPolarHBondContact O-CB 3.29Å
170P97.9Very high97.1Very high38 Ų3874.2 Ų74.225%0.24741%0.407CS..  trans-63.5144.8177.528.2-36.1000111.3R181 E182 E186P170-R181 HydrophobicContact CB-CB 4.12Å; P170-R181 HydrophobicContact CB-CG 4.33Å; P170-E182 CarbonylContact C-O 3.5Å; P170-E182 WeakPolarHBondContact CA-O 3.27Å; P170-E186 HydrophobicContact CB-CB 4.05Å; P170-E186 HydrophobicContact CB-CG 4.23Å; P170-E186 HydrophobicContact CG-CG 4.25Å
171F98.4Very high97.1Very high26 Ų2674 Ų7411%0.11440%0.4CS..BIsolated β-bridgetrans-132.9141.8179.8-177.1-94.6000109.9V9 L133 S156 R181 E182 F183V9-F171 HydrophobicContact CG1-CE2 3.67Å; V9-F171 HydrophobicContact CG1-CZ 3.44Å; V9-F171 VanDerWaalsContact CG1-CZ 3.44Å; L133-F171 HydrophobicContact CD1-CE1 3.95Å; L133-F171 HydrophobicContact CD1-CZ 4.01Å; L133-F171 HydrophobicContact CD2-CE1 4.42Å; L133-F171 HydrophobicContact CD2-CZ 4.13Å; L133-F171 HydrophobicContact CG-CE1 4.37Å; L133-F171 HydrophobicContact CG-CZ 3.97Å; S156-F171 WeakPolarHBondContact OG-CD2 3.19Å; F171-R181 CarbonylContact O-C 3.27Å; F171-R181 WeakPolarHBondContact O-CA 3.24Å; F171-E182 PolarHBondContact N-O 3.04Å; F171-E182 PolarHBondContact O-N 2.73Å; F171-F183 HydrophobicContact CB-CD2 3.66Å; F171-F183 HydrophobicContact CB-CE2 4.12Å
172G97.5Very high97.1Very high11 Ų1177.2 Ų77.211%0.11341%0.409CS..  trans162.7173176.800000111.4G155G155-G172 VanDerWaalsContact CA-O 3.25Å; G155-G172 WeakPolarHBondContact CA-O 3.41Å
173G97.5Very high97.1Very high5 Ų578 Ų785%0.05242%0.415CS..  trans-91.4157.3-170.900000115.3R181G173-R181 PolarHBondContact O-NH1 2.9Å
174Y97.7Very high97.2Very high108 Ų10876.5 Ų76.542%0.42441%0.411SS..SBendtrans-93.5162.9153-81.240.3000109G132 E153 G155 M176 S177G132-Y174 PolarHBondContact O-N 3.13Å; E153-Y174 HydrophobicContact CB-CD2 4.06Å; G155-Y174 VanDerWaalsContact CA-CD1 3.47Å; Y174-M176 PolarHBondContact O-N 3.33Å; Y174-S177 WeakPolarHBondContact O-CB 3.28Å; Y174-S177 PolarHBondContact O-N 2.98Å
175K98Very high97.3Very high85 Ų8576.6 Ų76.637%0.3741%0.412SS..G310 helixtrans53.6-130.9174.2-56.7174.7179.2167.70111.8N127 T129 H130 E153 S177N127-K175 PolarHBondContact O-NZ 3.24Å; T129-K175 WeakPolarHBondContact O-CD 3.34Å; T129-K175 PolarHBondContact O-NZ 2.81Å; H130-K175 WeakPolarHBondContact O-CB 3.49Å; E153-K175 WeakPolarHBondContact OE2-CE 3.41Å; E153-K175 IonicContact OE2-NZ 2.74Å; E153-K175 PolarHBondContact OE2-NZ 3.1Å; K175-S177 VanDerWaalsContact C-N 3.25Å; K175-S177 PolarHBondContact O-N 3.39Å
176M98.3Very high97.5Very high146 Ų14676.5 Ų76.572%0.71941%0.406SS*.G310 helixtrans-82.22.4-179.3-59.6-169.271.900113.6H130 Y174 G178H130-M176 HydrophobicContact CB-CG 4.34Å; H130-M176 HydrophobicContact CB-SD 4.04Å; H130-M176 WeakPolarHBondContact O-CB 3.48Å; H130-M176 PolarHBondContact O-N 3.01Å; Y174-M176 PolarHBondContact O-N 3.33Å; M176-G178 PolarHBondContact O-N 2.95Å
177S98.4Very high97.5Very high33 Ų3375.6 Ų75.623%0.23140%0.401CS..G310 helixtrans-78.9-3.9175.4-70.80000114Y131 G132 L133 Y174 K175Y131-S177 WeakPolarHBondContact CA-OG 3.22Å; G132-S177 PolarHBondContact N-OG 3.45Å; L133-S177 PolarHBondContact N-OG 3.33Å; Y174-S177 WeakPolarHBondContact O-CB 3.28Å; Y174-S177 PolarHBondContact O-N 2.98Å; K175-S177 VanDerWaalsContact C-N 3.25Å; K175-S177 PolarHBondContact O-N 3.39Å
178G97.6Very high97.5Very high34 Ų3476 Ų7635%0.35140%0.397SS..  trans144.8173171.600000113.5M176M176-G178 PolarHBondContact O-N 2.95Å
179M96.4Very high97.4Very high191 Ų19175.5 Ų75.594%0.94140%0.399SS*.SBendtrans-125143.7174.7-64.1-175.1-67.100109.3
180G96.5Very high97.3Very high53 Ų5375 Ų7555%0.54641%0.41SS..SBendtrans77.4-169.8-175.600000113.5
181R97.8Very high97.3Very high79 Ų7982.3 Ų82.330%0.29843%0.434SS..  trans-137.6146.7178.4-64.3-65.1178.6-97.53.1110P170 F171 G173 E186 A187P170-R181 HydrophobicContact CB-CB 4.12Å; P170-R181 HydrophobicContact CB-CG 4.33Å; F171-R181 CarbonylContact O-C 3.27Å; F171-R181 WeakPolarHBondContact O-CA 3.24Å; G173-R181 PolarHBondContact O-NH1 2.9Å; R181-E186 HydrophobicContact CB-CB 4.35Å; R181-A187 WeakPolarHBondContact O-CA 3.5Å
182E97.8Very high97.2Very high114 Ų11486.6 Ų86.653%0.53346%0.457SS..BIsolated β-bridgetrans-110.2161.5168.9-63.3-174.3148.800109.5P170 F171P170-E182 CarbonylContact C-O 3.5Å; P170-E182 WeakPolarHBondContact CA-O 3.27Å; F171-E182 PolarHBondContact N-O 3.04Å; F171-E182 PolarHBondContact O-N 2.73Å
183F97.4Very high97.2Very high96 Ų9694.9 Ų94.942%0.42149%0.493SS..SBendtrans58.5179.3-170.7-44.8-66.5000114.4V165 T169 F171 A187V165-F183 HydrophobicContact CG1-CE2 4.36Å; T169-F183 WeakPolarHBondContact O-CB 3.29Å; F171-F183 HydrophobicContact CB-CD2 3.66Å; F171-F183 HydrophobicContact CB-CE2 4.12Å; F183-A187 WeakPolarHBondContact O-CB 3.48Å; F183-A187 PolarHBondContact O-N 3.45Å
184G97.4Very high97.2Very high21 Ų21100.5 Ų100.522%0.21653%0.526CS..THydrogen-bonded Turntrans60.4-170.1-176.200000112.8P167 Q168 E186P167-G184 PolarHBondContact O-N 3.04Å; Q168-G184 WeakPolarHBondContact O-CA 3.5Å; G184-E186 VanDerWaalsContact C-N 3.35Å
185K97.4Very high97.2Very high156 Ų156103.9 Ų103.968%0.67854%0.543SS*.THydrogen-bonded Turntrans-77.5-28.5175.264.6176.5-176.6177.80111.3A187 L188K185-A187 PolarHBondContact O-N 3.5Å; K185-L188 VanDerWaalsContact O-CB 3.28Å; K185-L188 WeakPolarHBondContact O-CB 3.31Å; K185-L188 WeakPolarHBondContact O-CG 3.39Å; K185-L188 PolarHBondContact O-N 2.83Å
186E96.8Very high97.2Very high68 Ų68105.5 Ų105.532%0.31856%0.56SS.*G310 helixtrans-63.2-28.8-176.4-65.471.5-162.800111.5P170 R181 G184 L188 D189P170-E186 HydrophobicContact CB-CB 4.05Å; P170-E186 HydrophobicContact CB-CG 4.23Å; P170-E186 HydrophobicContact CG-CG 4.25Å; R181-E186 HydrophobicContact CB-CB 4.35Å; G184-E186 VanDerWaalsContact C-N 3.35Å; E186-L188 PolarHBondContact O-N 2.99Å; E186-D189 WeakPolarHBondContact O-CB 3.44Å; E186-D189 PolarHBondContact O-N 3.45Å
187A97.3Very high97.2Very high12 Ų12105.2 Ų105.210%0.09956%0.56CS.*G310 helixtrans-61.8-29.6174.200000113.2R181 F183 K185 D189 G190 Y191R181-A187 WeakPolarHBondContact O-CA 3.5Å; F183-A187 WeakPolarHBondContact O-CB 3.48Å; F183-A187 PolarHBondContact O-N 3.45Å; K185-A187 PolarHBondContact O-N 3.5Å; A187-D189 PolarHBondContact O-N 3.27Å; A187-G190 PolarHBondContact O-N 3.14Å; A187-G190 VanDerWaalsContact O-N 3.07Å; A187-Y191 VanDerWaalsContact O-CD2 3.29Å; A187-Y191 WeakPolarHBondContact O-CD2 3.47Å
188L97Very high97.1Very high103 Ų103108.7 Ų108.754%0.53958%0.584SS.*G310 helixtrans-60.2-32.9-179.6-60.9178.5000111.4K185 E186 G190 Y191 L192K185-L188 VanDerWaalsContact O-CB 3.28Å; K185-L188 WeakPolarHBondContact O-CB 3.31Å; K185-L188 WeakPolarHBondContact O-CG 3.39Å; K185-L188 PolarHBondContact O-N 2.83Å; E186-L188 PolarHBondContact O-N 2.99Å; L188-G190 PolarHBondContact O-N 2.88Å; L188-G190 VanDerWaalsContact O-N 3.16Å; L188-Y191 PolarHBondContact O-N 2.78Å; L188-L192 HydrophobicContact CB-CD1 4.21Å; L188-L192 VanDerWaalsContact O-CG 3.24Å; L188-L192 WeakPolarHBondContact O-CG 3.2Å; L188-L192 PolarHBondContact O-N 2.94Å; L188-L192 VanDerWaalsContact O-N 3.07Å
189D95.2Very high97Very high126 Ų126113.9 Ų113.967%0.67460%0.601SS**G310 helixtrans-59.2-29.6178.7-64.2-25.3000112.3E186 A187 Y191E186-D189 WeakPolarHBondContact O-CB 3.44Å; E186-D189 PolarHBondContact O-N 3.45Å; A187-D189 PolarHBondContact O-N 3.27Å; D189-Y191 VanDerWaalsContact C-N 3.34Å
190G95.2Very high97Very high70 Ų70111.1 Ų111.172%0.72260%0.598SS**G310 helixtrans-77.9-13.1175.600000114.9A187 L188A187-G190 PolarHBondContact O-N 3.14Å; A187-G190 VanDerWaalsContact O-N 3.07Å; L188-G190 PolarHBondContact O-N 2.88Å; L188-G190 VanDerWaalsContact O-N 3.16Å
191Y97.5Very high96.9Very high192 Ų192113.3 Ų113.375%0.75360%0.596SS**THydrogen-bonded Turntrans-113.4-5.4-178.2-69.1-80.9000113.6A187 L188 D189A187-Y191 VanDerWaalsContact O-CD2 3.29Å; A187-Y191 WeakPolarHBondContact O-CD2 3.47Å; L188-Y191 PolarHBondContact O-N 2.78Å; D189-Y191 VanDerWaalsContact C-N 3.34Å
192L97.6Very high96.8Very high115 Ų115115.8 Ų115.860%0.60263%0.625SS**  trans-96.9140.5-179.5-68.3172.1000111.3L188L188-L192 HydrophobicContact CB-CD1 4.21Å; L188-L192 VanDerWaalsContact O-CG 3.24Å; L188-L192 WeakPolarHBondContact O-CG 3.2Å; L188-L192 PolarHBondContact O-N 2.94Å; L188-L192 VanDerWaalsContact O-N 3.07Å
193Q97.5Very high96.7Very high186 Ų186115.5 Ų115.587%0.86963%0.631SS**  trans-114.9102.1172.1-172.968.723.300109.7K195Q193-K195 PolarHBondContact O-N 2.93Å
194T96.6Very high96.5Very high122 Ų122119.1 Ų119.175%0.74865%0.646SS**  trans-70.2131.1-179.5-59.60000111.4V196T194-V196 HydrophobicContact CG2-CG2 4.44Å
195K98.1Very high96.3Very high179 Ų179124.7 Ų124.778%0.77867%0.671SS**  trans-117.5119.3170.1-178.9-179.5-67.5179.80109.4Q193 I197Q193-K195 PolarHBondContact O-N 2.93Å; K195-I197 HydrophobicContact CD-CD1 4.42Å; K195-I197 HydrophobicContact CD-CG1 4.34Å; K195-I197 HydrophobicContact CG-CG1 4.25Å
196V98.1Very high96Very high119 Ų119126 Ų12672%0.72170%0.7SS**  trans-91.3128.5172.3-178.50000108.8T194T194-V196 HydrophobicContact CG2-CG2 4.44Å
197I97.1Very high96Very high140 Ų140129 Ų12972%0.71872%0.72SS**  trans-116.5123.4172.8-57.4176.4000107.1K195K195-I197 HydrophobicContact CD-CD1 4.42Å; K195-I197 HydrophobicContact CD-CG1 4.34Å; K195-I197 HydrophobicContact CG-CG1 4.25Å
198S97Very high95.9Very high107 Ų107135.1 Ų135.175%0.74875%0.752SS**  trans-120.9134.6177.8-57.30000109.1
199M96Very high95.8Very high143 Ų143136.9 Ų136.970%0.70476%0.764SS**  trans-129.4141.2176.585.6-178.277.300110.4I201M199-I201 HydrophobicContact CG-CG2 3.68Å; M199-I201 HydrophobicContact SD-CG2 4.1Å
200P95Very high95.9Very high133 Ų133137.5 Ų137.586%0.86477%0.769SS**  trans-66.4134.3167.829.3-32.9000109.3
201I95.8Very high95.9Very high99 Ų99141.8 Ų141.851%0.50877%0.772SS.*  trans-125.9145.2172.762.6175.4000109.9M199 V203 K204M199-I201 HydrophobicContact CG-CG2 3.68Å; M199-I201 HydrophobicContact SD-CG2 4.1Å; I201-V203 VanDerWaalsContact C-N 3.33Å; I201-V203 PolarHBondContact O-N 3.41Å; I201-K204 HydrophobicContact CD1-CB 3.76Å; I201-K204 HydrophobicContact CD1-CG 4.23Å; I201-K204 HydrophobicContact CG1-CB 4.32Å
202S96.3Very high95.8Very high130 Ų130138.4 Ų138.491%0.90977%0.774SS**SBendtrans-64.5-37.1-173.5-470000112.7
203V93.9Very high95.7Very high108 Ų108140.1 Ų140.166%0.65579%0.786SS**  trans-146127.4173.6-178.30000108.1I201I201-V203 VanDerWaalsContact C-N 3.33Å; I201-V203 PolarHBondContact O-N 3.41Å
204K94.5Very high95.6Very high172 Ų172136.5 Ų136.575%0.74878%0.779SS**  trans-95.7125.8168.6-179-159.4155.4-170.70108.4I201I201-K204 HydrophobicContact CD1-CB 3.76Å; I201-K204 HydrophobicContact CD1-CG 4.23Å; I201-K204 HydrophobicContact CG1-CB 4.32Å
205N92.2Very high95.5Very high138 Ų138137.8 Ų137.874%0.73878%0.782SS**  trans-108.1155.6163.1-68.7-46.2000109.8
206S91.9Very high95.2Very high185 Ų185134 Ų134100%1.29478%0.782SS**  trans-72.50172.356.70000112.1

Retrieved 206 of 206 residues in 64 ms (Link to these results)

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