A0A060VD09_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A060VD09, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB1, Length 183 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
1D83.9Confident96.1Very high213 Ų21399.1 Ų99.1100%1.13951%0.505SS*.  0142.60-56.3-19.6000111
2F93.7Very high96.2Very high148 Ų14896.8 Ų96.865%0.64949%0.489SS*.  trans-125.1151.4173.364.2-90.5000109.5Y27 N28F2-Y27 HydrophobicContact CB-CE2 4.13Å; F2-Y27 VanDerWaalsContact CB-OH 3.31Å; F2-Y27 WeakPolarHBondContact CB-OH 3.42Å; F2-Y27 HydrophobicContact CD2-CE2 4.01Å; F2-Y27 HydrophobicContact CG-CE2 4.37Å; F2-N28 WeakPolarHBondContact CA-OD1 3.43Å
3V97.8Very high96.2Very high78 Ų7896.2 Ų96.247%0.47349%0.493SS..  trans-127133.8179.7-1790000109.2Q5 N28V3-Q5 HydrophobicContact CG1-CG 3.92Å; V3-N28 PolarHBondContact N-OD1 3.11Å; V3-N28 WeakPolarHBondContact O-CA 3.01Å; V3-N28 PolarHBondContact O-N 2.97Å
4F97.4Very high96.1Very high109 Ų10998.4 Ų98.448%0.47851%0.506SS..EExtended strand (participates in β ladder)trans-112.7136.3169.1-170.9-91000109.3Y25 Y27 Y32F4-Y25 HydrophobicContact CE1-CD1 4.48Å; F4-Y25 HydrophobicContact CZ-CD1 4.01Å; F4-Y27 HydrophobicContact CD2-CD2 4.31Å; F4-Y32 HydrophobicContact CD2-CE1 4.46Å; F4-Y32 AromaticContact CE2-CE1 3.6Å; F4-Y32 HydrophobicContact CE2-CE1 3.6Å; F4-Y32 AromaticContact CE2-CZ 3.86Å; F4-Y32 VanDerWaalsContact CE2-OH 3.26Å; F4-Y32 WeakPolarHBondContact CE2-OH 3.35Å; F4-Y32 HydrophobicContact CZ-CE1 4.2Å; F4-Y32 WeakPolarHBondContact CZ-OH 3.18Å
5Q98.4Very high95.8Very high68 Ų6893.7 Ų93.732%0.31849%0.492SS..EExtended strand (participates in β ladder)trans-132.1139.4178-51.9169.367.400110.2V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 3.92Å; Q5-I26 HydrophobicContact CB-CB 4.18Å; Q5-I26 PolarHBondContact N-O 2.92Å; Q5-I26 PolarHBondContact O-N 2.95Å; Q5-N28 PolarHBondContact NE2-O 2.84Å
6F97.5Very high95.8Very high117 Ų11791.3 Ų91.351%0.51348%0.483SS..EExtended strand (participates in β ladder)trans-115.1135169.1173.7-89.3000108.6T23 R24 Y25F6-T23 HydrophobicContact CD2-CG2 3.93Å; F6-T23 HydrophobicContact CE1-CG2 4.43Å; F6-T23 HydrophobicContact CE2-CG2 3.09Å; F6-T23 HydrophobicContact CZ-CG2 3.39Å; F6-R24 WeakPolarHBondContact CA-O 3.39Å; F6-Y25 AromaticContact CD2-CD1 3.99Å; F6-Y25 HydrophobicContact CD2-CD1 3.99Å; F6-Y25 AromaticContact CD2-CE1 3.57Å; F6-Y25 HydrophobicContact CD2-CE1 3.57Å; F6-Y25 AromaticContact CD2-CZ 3.91Å; F6-Y25 AromaticContact CE2-CE1 3.85Å; F6-Y25 HydrophobicContact CE2-CE1 3.85Å; F6-Y25 HydrophobicContact CE2-CE2 4.39Å; F6-Y25 AromaticContact CE2-CZ 3.73Å
7K98.1Very high95.7Very high89 Ų8994.4 Ų94.439%0.38749%0.494SS..EExtended strand (participates in β ladder)trans-131.5113.4175.8-60.7-170.8178.2-171.90110.8M9 T23 R24 I26K7-M9 HydrophobicContact CB-CG 4.29Å; K7-M9 HydrophobicContact CB-SD 4.3Å; K7-T23 CarbonylContact O-C 3.42Å; K7-T23 WeakPolarHBondContact O-CA 3.2Å; K7-R24 HydrophobicContact CB-CB 4.37Å; K7-R24 PolarHBondContact N-O 2.73Å; K7-R24 PolarHBondContact O-N 2.88Å; K7-I26 HydrophobicContact CD-CD1 4.03Å; K7-I26 HydrophobicContact CG-CD1 4.32Å
8G97.1Very high95.8Very high55 Ų5597.6 Ų97.657%0.56750%0.498SS*.EExtended strand (participates in β ladder)trans-90.4104.816700000109.9
9M98Very high95.9Very high69 Ų6993.1 Ų93.134%0.3448%0.476SS..EExtended strand (participates in β ladder)trans-105.3137.2-175.9-55.3-73.7-68.100109.8K7 Y11 G21 V22K7-M9 HydrophobicContact CB-CG 4.29Å; K7-M9 HydrophobicContact CB-SD 4.3Å; M9-Y11 HydrophobicContact CB-CE2 3.7Å; M9-Y11 HydrophobicContact CE-CE1 4.4Å; M9-Y11 WeakPolarHBondContact CE-OH 3.41Å; M9-G21 CarbonylContact O-C 3.57Å; M9-G21 WeakPolarHBondContact O-CA 3.28Å; M9-V22 HydrophobicContact CB-CB 4.33Å; M9-V22 WeakPolarHBondContact CB-O 3.34Å; M9-V22 PolarHBondContact N-O 3.36Å; M9-V22 PolarHBondContact O-N 3.15Å
10C97.9Very high96Very high43 Ų4392.9 Ų92.929%0.29147%0.469SS..EExtended strand (participates in β ladder)trans-123.4121.5173.2-60.10000109F12 C74C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE1 4.48Å; C10-F12 HydrophobicContact CB-CE2 3.44Å; C10-F12 VanDerWaalsContact CB-CE2 3.44Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; C10-F12 WeakPolarHBondContact O-CE2 3.25Å; C10-C74 HydrophobicContact CB-CB 3.56Å; C10-C74 WeakPolarHBondContact CB-SG 3.49Å; C10-C74 WeakPolarHBondContact SG-CA 3.31Å; C10-C74 WeakPolarHBondContact SG-CB 3.47Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.72Å
11Y97.6Very high96.1Very high101 Ų10188.6 Ų88.640%0.39645%0.448SS..EExtended strand (participates in β ladder)trans-106.9125.3177.2-57.5-88.2000109.3M9 V19 R20 V22M9-Y11 HydrophobicContact CB-CE2 3.7Å; M9-Y11 HydrophobicContact CE-CE1 4.4Å; M9-Y11 WeakPolarHBondContact CE-OH 3.41Å; Y11-V19 WeakPolarHBondContact O-CA 3.41Å; Y11-R20 PolarHBondContact N-O 3.43Å; Y11-R20 PolarHBondContact O-N 3.02Å; Y11-V22 HydrophobicContact CD2-CG2 4.14Å; Y11-V22 HydrophobicContact CE2-CB 4.14Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å
12F96.8Very high96.8Very high72 Ų7278.7 Ų78.732%0.31640%0.395SS..EExtended strand (participates in β ladder)trans-112.5132.2-174.8-59.7-83.8000109.4C10 G15 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.4Å; C10-F12 HydrophobicContact CB-CE1 4.48Å; C10-F12 HydrophobicContact CB-CE2 3.44Å; C10-F12 VanDerWaalsContact CB-CE2 3.44Å; C10-F12 HydrophobicContact CB-CZ 3.48Å; C10-F12 VanDerWaalsContact CB-CZ 3.48Å; C10-F12 WeakPolarHBondContact O-CE2 3.25Å; F12-G15 WeakPolarHBondContact CB-O 3.46Å; F12-V19 HydrophobicContact CD1-CG1 4.07Å; F12-V19 HydrophobicContact CD1-CG2 3.75Å; F12-V19 HydrophobicContact CE1-CG1 3.8Å; F12-V19 HydrophobicContact CE1-CG2 4.05Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 HydrophobicContact CZ-CB 4.02Å; F12-C74 WeakPolarHBondContact CZ-O 3.22Å; F12-Y78 HydrophobicContact CB-CD2 4.28Å; F12-Y78 HydrophobicContact CB-CE2 4.06Å; F12-Y78 AromaticContact CD1-CD2 3.33Å; F12-Y78 HydrophobicContact CD1-CD2 3.33Å; F12-Y78 AromaticContact CD1-CE2 3.9Å; F12-Y78 HydrophobicContact CD1-CE2 3.9Å; F12-Y78 AromaticContact CD1-CG 4Å; F12-Y78 HydrophobicContact CD1-CG 4Å; F12-Y78 AromaticContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CE2 4.37Å; F12-Y78 AromaticContact CE1-CD2 3.49Å; F12-Y78 HydrophobicContact CE1-CD2 3.49Å; F12-Y78 VanDerWaalsContact CE1-CD2 3.49Å; F12-Y78 HydrophobicContact CE1-CE2 4.48Å; F12-Y78 AromaticContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE2-CD2 4.02Å; F12-Y78 AromaticContact CG-CD2 3.56Å; F12-Y78 HydrophobicContact CG-CD2 3.56Å; F12-Y78 AromaticContact CG-CE2 3.85Å; F12-Y78 HydrophobicContact CG-CE2 3.85Å; F12-Y78 AromaticContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CG 4.29Å
13T96.4Very high97Very high88 Ų8872.1 Ų72.154%0.5437%0.367SS..EExtended strand (participates in β ladder)trans-131.7132174.9-54.90000109R18T13-R18 PolarHBondContact N-O 2.82Å; T13-R18 PolarHBondContact O-N 3.41Å
14N94.4Very high97Very high127 Ų12772 Ų7268%0.67936%0.358SS*.THydrogen-bonded Turntrans50.757.3-173-156.123.3000111.9T16 E17N14-T16 PolarHBondContact O-N 2.78Å; N14-E17 HydrophobicContact CB-CB 4.22Å; N14-E17 PolarHBondContact ND2-OE2 2.75Å; N14-E17 WeakPolarHBondContact O-CB 3.36Å; N14-E17 PolarHBondContact O-N 3.36Å
15G92.3Very high97.1Very high29 Ų2968.2 Ų68.230%0.29934%0.341SS..THydrogen-bonded Turntrans66.5-120.7-171.300000111.4F12 Y78F12-G15 WeakPolarHBondContact CB-O 3.46Å; G15-Y78 WeakPolarHBondContact CA-OH 3.39Å
16T95.8Very high97.1Very high55 Ų5565.7 Ų65.734%0.33733%0.329SS..THydrogen-bonded Turntrans-103.317.3176.856.90000112.2N14 R75 Y78N14-T16 PolarHBondContact O-N 2.78Å; T16-R75 PolarHBondContact O-NH1 2.94Å; T16-Y78 HydrophobicContact CG2-CD1 3.31Å; T16-Y78 HydrophobicContact CG2-CD2 4.33Å; T16-Y78 HydrophobicContact CG2-CE1 3.66Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å
17E94.7Very high97.1Very high144 Ų14464.3 Ų64.367%0.67332%0.322SS*.THydrogen-bonded Turntrans-63.2-52.4176.8-171.6-178.4166.600111.1N14N14-E17 HydrophobicContact CB-CB 4.22Å; N14-E17 PolarHBondContact ND2-OE2 2.75Å; N14-E17 WeakPolarHBondContact O-CB 3.36Å; N14-E17 PolarHBondContact O-N 3.36Å
18R96.9Very high97Very high152 Ų15263.2 Ų63.257%0.57432%0.32SS*.EExtended strand (participates in β ladder)trans-115.8123.7172.9-176.6176.3-178.7165.31110.2T13 D38T13-R18 PolarHBondContact N-O 2.82Å; T13-R18 PolarHBondContact O-N 3.41Å; R18-D38 IonicContact NH2-OD2 3.16Å; R18-D38 PolarHBondContact NH2-OD2 2.85Å; R18-D38 VanDerWaalsContact NH2-OD2 3.16Å
19V98.1Very high97Very high12 Ų1272.2 Ų72.27%0.07334%0.337CS..EExtended strand (participates in β ladder)trans-127.7127.6177.7-1760000108.9Y11 F12 V70 C74 R75Y11-V19 WeakPolarHBondContact O-CA 3.41Å; F12-V19 HydrophobicContact CD1-CG1 4.07Å; F12-V19 HydrophobicContact CD1-CG2 3.75Å; F12-V19 HydrophobicContact CE1-CG1 3.8Å; F12-V19 HydrophobicContact CE1-CG2 4.05Å; V19-V70 HydrophobicContact CB-CG1 3.94Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; V19-C74 HydrophobicContact CG1-CB 3.62Å; V19-R75 HydrophobicContact CG2-CG 4.15Å
20R97.9Very high97Very high89 Ų8973.4 Ų73.434%0.33634%0.341SS..EExtended strand (participates in β ladder)trans-118.8119175.3-179.8-178.6172.3-158.52.4109.7Y11 V22 D36 S37Y11-R20 PolarHBondContact N-O 3.43Å; Y11-R20 PolarHBondContact O-N 3.02Å; R20-V22 HydrophobicContact CG-CG2 4.01Å; R20-D36 IonicContact CZ-OD1 2.68Å; R20-D36 IonicContact CZ-OD2 3.7Å; R20-D36 IonicContact NE-OD1 2.89Å; R20-D36 PolarHBondContact NE-OD1 2.98Å; R20-D36 IonicContact NE-OD2 3.69Å; R20-D36 PolarHBondContact NE-OD2 3.08Å; R20-D36 IonicContact NH2-OD1 3.04Å; R20-D36 IonicContact NH2-OD2 3.41Å; R20-D36 PolarHBondContact NH2-OD2 2.85Å; R20-S37 WeakPolarHBondContact CA-OG 3.37Å
21G97.9Very high97.1Very high3 Ų372.5 Ų72.53%0.03133%0.333CS..EExtended strand (participates in β ladder)trans-90.6131.6172.300000110.2M9 S37M9-G21 CarbonylContact O-C 3.57Å; M9-G21 WeakPolarHBondContact O-CA 3.28Å; G21-S37 PolarHBondContact N-OG 2.87Å; G21-S37 WeakPolarHBondContact O-CB 3.26Å; G21-S37 PolarHBondContact O-N 2.8Å; G21-S37 PolarHBondContact O-OG 3.04Å
22V98.2Very high97.1Very high5 Ų568.4 Ų68.43%0.0332%0.317CS..EExtended strand (participates in β ladder)trans-134.7117.3175.7-174.90000109.6M9 Y11 R20 R24 F35M9-V22 HydrophobicContact CB-CB 4.33Å; M9-V22 WeakPolarHBondContact CB-O 3.34Å; M9-V22 PolarHBondContact N-O 3.36Å; M9-V22 PolarHBondContact O-N 3.15Å; Y11-V22 HydrophobicContact CD2-CG2 4.14Å; Y11-V22 HydrophobicContact CE2-CB 4.14Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å; R20-V22 HydrophobicContact CG-CG2 4.01Å; V22-R24 HydrophobicContact CG1-CG 3.9Å; V22-F35 CarbonylContact C-O 3.56Å; V22-F35 WeakPolarHBondContact CA-O 3.21Å
23T97.8Very high97.2Very high10 Ų1065 Ų656%0.06130%0.302CS..EExtended strand (participates in β ladder)trans-99.8125.5173.6-58.50000109.1F6 K7 Y25 R34 F35F6-T23 HydrophobicContact CD2-CG2 3.93Å; F6-T23 HydrophobicContact CE1-CG2 4.43Å; F6-T23 HydrophobicContact CE2-CG2 3.09Å; F6-T23 HydrophobicContact CZ-CG2 3.39Å; K7-T23 CarbonylContact O-C 3.42Å; K7-T23 WeakPolarHBondContact O-CA 3.2Å; T23-Y25 HydrophobicContact CG2-CD2 4.35Å; T23-Y25 HydrophobicContact CG2-CE2 3.56Å; T23-R34 CarbonylContact O-C 3.48Å; T23-R34 WeakPolarHBondContact O-CA 3.13Å; T23-R34 VanDerWaalsContact O-CB 3.25Å; T23-R34 WeakPolarHBondContact O-CB 3.48Å; T23-F35 PolarHBondContact N-O 2.94Å; T23-F35 PolarHBondContact O-N 2.85Å
24R98.3Very high97.3Very high74 Ų7464 Ų6428%0.27929%0.288SS..EExtended strand (participates in β ladder)trans-119.4132.7-177.7-51.5177.388.5177.13.3110.6F6 K7 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 3.39Å; K7-R24 HydrophobicContact CB-CB 4.37Å; K7-R24 PolarHBondContact N-O 2.73Å; K7-R24 PolarHBondContact O-N 2.88Å; V22-R24 HydrophobicContact CG1-CG 3.9Å; R24-I26 HydrophobicContact CB-CD1 4.44Å; R24-E31 HydrophobicContact CB-CG 4.34Å; R24-E31 WeakPolarHBondContact CG-OE1 3.48Å; R24-E31 IonicContact CZ-OE1 2.75Å; R24-E31 IonicContact CZ-OE2 2.87Å; R24-E31 VanDerWaalsContact CZ-OE2 3.23Å; R24-E31 IonicContact NE-OE1 3.41Å; R24-E31 PolarHBondContact NE-OE1 2.81Å; R24-E31 IonicContact NE-OE2 3.85Å; R24-E31 PolarHBondContact NE-OE2 3.18Å; R24-E31 VanDerWaalsContact NE-OE2 3.09Å; R24-E31 IonicContact NH2-OE1 3.09Å; R24-E31 IonicContact NH2-OE2 2.63Å; R24-E31 PolarHBondContact NH2-OE2 2.99Å
25Y98.4Very high97.5Very high30 Ų3058 Ų5812%0.11826%0.256CS..EExtended strand (participates in β ladder)trans-111.3122.3175.2-60.5-96.8000109.2F4 F6 T23 E31 Y32 A33 Y42 W56F4-Y25 HydrophobicContact CE1-CD1 4.48Å; F4-Y25 HydrophobicContact CZ-CD1 4.01Å; F6-Y25 AromaticContact CD2-CD1 3.99Å; F6-Y25 HydrophobicContact CD2-CD1 3.99Å; F6-Y25 AromaticContact CD2-CE1 3.57Å; F6-Y25 HydrophobicContact CD2-CE1 3.57Å; F6-Y25 AromaticContact CD2-CZ 3.91Å; F6-Y25 AromaticContact CE2-CE1 3.85Å; F6-Y25 HydrophobicContact CE2-CE1 3.85Å; F6-Y25 HydrophobicContact CE2-CE2 4.39Å; F6-Y25 AromaticContact CE2-CZ 3.73Å; T23-Y25 HydrophobicContact CG2-CD2 4.35Å; T23-Y25 HydrophobicContact CG2-CE2 3.56Å; Y25-E31 WeakPolarHBondContact O-CA 3.43Å; Y25-Y32 VanDerWaalsContact O-CD1 3.3Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.43Å; Y25-Y32 PolarHBondContact O-N 3.31Å; Y25-A33 PolarHBondContact N-O 2.77Å; Y25-Y42 HydrophobicContact CE2-CD1 4.41Å; Y25-Y42 AromaticContact CE2-CE1 3.63Å; Y25-Y42 HydrophobicContact CE2-CE1 3.63Å; Y25-Y42 PolarHBondContact OH-OH 3.33Å; Y25-W56 AromaticContact CD1-CH2 3.78Å; Y25-W56 HydrophobicContact CD1-CH2 3.78Å; Y25-W56 HydrophobicContact CD1-CZ2 4.47Å; Y25-W56 AromaticContact CD2-CH2 3.93Å; Y25-W56 HydrophobicContact CD2-CH2 3.93Å; Y25-W56 AromaticContact CD2-CZ3 3.87Å; Y25-W56 HydrophobicContact CD2-CZ3 3.87Å; Y25-W56 AromaticContact CE1-CH2 3.79Å; Y25-W56 HydrophobicContact CE1-CH2 3.79Å; Y25-W56 HydrophobicContact CE1-CZ2 4.18Å; Y25-W56 AromaticContact CE2-CH2 3.99Å; Y25-W56 HydrophobicContact CE2-CH2 3.99Å; Y25-W56 AromaticContact CE2-CZ3 3.88Å; Y25-W56 HydrophobicContact CE2-CZ3 3.88Å; Y25-W56 AromaticContact CG-CH2 3.82Å; Y25-W56 HydrophobicContact CG-CH2 3.82Å; Y25-W56 HydrophobicContact CG-CZ3 4.21Å; Y25-W56 AromaticContact CZ-CH2 3.88Å
26I98.6Very high97.8Very high15 Ų1557.4 Ų57.48%0.07725%0.246CC..EExtended strand (participates in β ladder)trans-129.9124.2-168.5-57.2158.6000109.2Q5 K7 R24 E30 E31Q5-I26 HydrophobicContact CB-CB 4.18Å; Q5-I26 PolarHBondContact N-O 2.92Å; Q5-I26 PolarHBondContact O-N 2.95Å; K7-I26 HydrophobicContact CD-CD1 4.03Å; K7-I26 HydrophobicContact CG-CD1 4.32Å; R24-I26 HydrophobicContact CB-CD1 4.44Å; I26-E30 CarbonylContact C-O 3.5Å; I26-E30 WeakPolarHBondContact CA-O 3.03Å; I26-E31 HydrophobicContact CG1-CB 3.95Å; I26-E31 HydrophobicContact CG1-CG 4.18Å
27Y98Very high97.9Very high89 Ų8956 Ų5635%0.34924%0.239SC..EExtended strand (participates in β ladder)trans-105.5121.6171.2-172.3-102.4000109.1F2 F4 R29 E30F2-Y27 HydrophobicContact CB-CE2 4.13Å; F2-Y27 VanDerWaalsContact CB-OH 3.31Å; F2-Y27 WeakPolarHBondContact CB-OH 3.42Å; F2-Y27 HydrophobicContact CD2-CE2 4.01Å; F2-Y27 HydrophobicContact CG-CE2 4.37Å; F4-Y27 HydrophobicContact CD2-CD2 4.31Å; Y27-R29 PolarHBondContact O-N 3.41Å; Y27-E30 PolarHBondContact N-O 3.19Å; Y27-E30 PolarHBondContact O-N 2.95Å
28N96.9Very high98Very high65 Ų6553.3 Ų53.335%0.34823%0.229SC..THydrogen-bonded Turntrans53.6-95.9-165.5-60.8-41.4000111.6F2 V3 Q5F2-N28 WeakPolarHBondContact CA-OD1 3.43Å; V3-N28 PolarHBondContact N-OD1 3.11Å; V3-N28 WeakPolarHBondContact O-CA 3.01Å; V3-N28 PolarHBondContact O-N 2.97Å; Q5-N28 PolarHBondContact NE2-O 2.84Å
29R96.8Very high98Very high245 Ų24548.7 Ų48.793%0.92522%0.217SC*.THydrogen-bonded Turntrans-1253175.8-63.9-176.1176.4-174-1112.6Y27Y27-R29 PolarHBondContact O-N 3.41Å
30E98Very high98Very high94 Ų9448.6 Ų48.644%0.43922%0.219SC..EExtended strand (participates in β ladder)trans-96.3111.6179.7-172.3-179.8159.300109.1I26 Y27 Y32 T46I26-E30 CarbonylContact C-O 3.5Å; I26-E30 WeakPolarHBondContact CA-O 3.03Å; Y27-E30 PolarHBondContact N-O 3.19Å; Y27-E30 PolarHBondContact O-N 2.95Å; E30-Y32 PolarHBondContact O-N 2.87Å; E30-T46 HydrophobicContact CG-CG2 3.86Å; E30-T46 WeakPolarHBondContact OE1-CB 3.41Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.3Å; E30-T46 PolarHBondContact OE1-OG1 2.9Å
31E98.6Very high98Very high23 Ų2346.6 Ų46.611%0.10722%0.217CC..EExtended strand (participates in β ladder)trans-71.3114.6167-177.1-173.6-173.500108.7R24 Y25 I26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.34Å; R24-E31 WeakPolarHBondContact CG-OE1 3.48Å; R24-E31 IonicContact CZ-OE1 2.75Å; R24-E31 IonicContact CZ-OE2 2.87Å; R24-E31 VanDerWaalsContact CZ-OE2 3.23Å; R24-E31 IonicContact NE-OE1 3.41Å; R24-E31 PolarHBondContact NE-OE1 2.81Å; R24-E31 IonicContact NE-OE2 3.85Å; R24-E31 PolarHBondContact NE-OE2 3.18Å; R24-E31 VanDerWaalsContact NE-OE2 3.09Å; R24-E31 IonicContact NH2-OE1 3.09Å; R24-E31 IonicContact NH2-OE2 2.63Å; R24-E31 PolarHBondContact NH2-OE2 2.99Å; Y25-E31 WeakPolarHBondContact O-CA 3.43Å; I26-E31 HydrophobicContact CG1-CB 3.95Å; I26-E31 HydrophobicContact CG1-CG 4.18Å; E31-R34 IonicContact OE1-CZ 3.23Å; E31-R34 IonicContact OE1-NE 3.19Å; E31-R34 PolarHBondContact OE1-NE 2.98Å; E31-R34 IonicContact OE1-NH2 3.76Å; E31-R34 PolarHBondContact OE1-NH2 3.26Å; E31-R34 IonicContact OE2-CZ 2.66Å; E31-R34 IonicContact OE2-NE 3.62Å; E31-R34 IonicContact OE2-NH2 3.81Å; E31-R34 PolarHBondContact OE2-NH2 2.84Å; E31-V45 HydrophobicContact CG-CG2 4.15Å; E31-V45 VanDerWaalsContact O-CB 3.31Å; E31-V45 WeakPolarHBondContact O-CB 3.49Å; E31-V45 WeakPolarHBondContact O-CG1 3.36Å; E31-T46 WeakPolarHBondContact O-CG2 3.23Å
32Y98.5Very high98Very high16 Ų1646.8 Ų46.86%0.06322%0.216CC..EExtended strand (participates in β ladder)trans-102.1-28.5-172.270.1-93.9000112.5F4 Y25 E30 V45 T46 L48 G49 D52 W56F4-Y32 HydrophobicContact CD2-CE1 4.46Å; F4-Y32 AromaticContact CE2-CE1 3.6Å; F4-Y32 HydrophobicContact CE2-CE1 3.6Å; F4-Y32 AromaticContact CE2-CZ 3.86Å; F4-Y32 VanDerWaalsContact CE2-OH 3.26Å; F4-Y32 WeakPolarHBondContact CE2-OH 3.35Å; F4-Y32 HydrophobicContact CZ-CE1 4.2Å; F4-Y32 WeakPolarHBondContact CZ-OH 3.18Å; Y25-Y32 VanDerWaalsContact O-CD1 3.3Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.43Å; Y25-Y32 PolarHBondContact O-N 3.31Å; E30-Y32 PolarHBondContact O-N 2.87Å; Y32-V45 PolarHBondContact O-N 2.9Å; Y32-T46 PolarHBondContact O-N 2.85Å; Y32-L48 HydrophobicContact CD1-CD2 4.49Å; Y32-L48 HydrophobicContact CG-CD2 4.16Å; Y32-L48 HydrophobicContact CG-CG 4.35Å; Y32-G49 WeakPolarHBondContact O-CA 3.28Å; Y32-D52 HydrophobicContact CE2-CB 4.35Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.27Å; Y32-W56 HydrophobicContact CE2-CH2 4.46Å
33A98.5Very high98Very high0 Ų053.7 Ų53.70%024%0.242CC..EExtended strand (participates in β ladder)trans-146.4154.1176.400000111.5Y25 R43 W56Y25-A33 PolarHBondContact N-O 2.77Å; A33-R43 WeakPolarHBondContact CA-O 3.46Å; A33-W56 HydrophobicContact CB-CZ3 3.81Å
34R98.4Very high98Very high68 Ų6855.3 Ų55.326%0.25726%0.256SS..EExtended strand (participates in β ladder)trans-148.1153.7173.967172.664.6164.68.1112.9T23 E31 Y42 R43 V45T23-R34 CarbonylContact O-C 3.48Å; T23-R34 WeakPolarHBondContact O-CA 3.13Å; T23-R34 VanDerWaalsContact O-CB 3.25Å; T23-R34 WeakPolarHBondContact O-CB 3.48Å; E31-R34 IonicContact OE1-CZ 3.23Å; E31-R34 IonicContact OE1-NE 3.19Å; E31-R34 PolarHBondContact OE1-NE 2.98Å; E31-R34 IonicContact OE1-NH2 3.76Å; E31-R34 PolarHBondContact OE1-NH2 3.26Å; E31-R34 IonicContact OE2-CZ 2.66Å; E31-R34 IonicContact OE2-NE 3.62Å; E31-R34 IonicContact OE2-NH2 3.81Å; E31-R34 PolarHBondContact OE2-NH2 2.84Å; R34-Y42 CarbonylContact O-C 3.57Å; R34-Y42 WeakPolarHBondContact O-CA 3.24Å; R34-R43 PolarHBondContact N-O 2.95Å; R34-R43 PolarHBondContact O-N 3.29Å; R34-V45 HydrophobicContact CB-CG2 4.31Å; R34-V45 HydrophobicContact CG-CG2 3.79Å
35F98.4Very high98Very high0 Ų054.9 Ų54.90%026%0.262CS..EExtended strand (participates in β ladder)trans-105.7138.1158.9177.2-89.9000108.8V22 T23 G40 Y42 L63 D66 R67V22-F35 CarbonylContact C-O 3.56Å; V22-F35 WeakPolarHBondContact CA-O 3.21Å; T23-F35 PolarHBondContact N-O 2.94Å; T23-F35 PolarHBondContact O-N 2.85Å; F35-G40 VanDerWaalsContact CE2-C 3.47Å; F35-Y42 HydrophobicContact CB-CD1 3.93Å; F35-Y42 HydrophobicContact CB-CD2 4.42Å; F35-Y42 HydrophobicContact CB-CE1 3.85Å; F35-Y42 HydrophobicContact CB-CE2 4.27Å; F35-Y42 HydrophobicContact CB-CG 4.25Å; F35-Y42 AromaticContact CD2-CD2 3.96Å; F35-Y42 HydrophobicContact CD2-CD2 3.96Å; F35-Y42 AromaticContact CD2-CE2 4Å; F35-Y42 HydrophobicContact CD2-CE2 4Å; F35-Y42 HydrophobicContact CD2-CG 4.42Å; F35-Y42 HydrophobicContact CG-CE2 4.47Å; F35-L63 HydrophobicContact CD2-CD1 4.31Å; F35-L63 HydrophobicContact CE2-CD1 3.86Å; F35-D66 HydrophobicContact CD1-CB 3.98Å; F35-D66 HydrophobicContact CD2-CB 3.99Å; F35-D66 HydrophobicContact CE1-CB 3.89Å; F35-D66 WeakPolarHBondContact CE1-O 3.08Å; F35-D66 HydrophobicContact CE2-CB 3.9Å; F35-D66 HydrophobicContact CG-CB 4.04Å; F35-D66 HydrophobicContact CZ-CB 3.86Å; F35-R67 HydrophobicContact CE2-CG 4.24Å; F35-R67 HydrophobicContact CZ-CB 4.46Å; F35-R67 HydrophobicContact CZ-CG 3.78Å
36D98.3Very high98Very high16 Ų1654.8 Ų54.89%0.08626%0.264CS..EExtended strand (participates in β ladder)trans-132121.2178.6-170.7-25.7000108.2R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 2.68Å; R20-D36 IonicContact CZ-OD2 3.7Å; R20-D36 IonicContact NE-OD1 2.89Å; R20-D36 PolarHBondContact NE-OD1 2.98Å; R20-D36 IonicContact NE-OD2 3.69Å; R20-D36 PolarHBondContact NE-OD2 3.08Å; R20-D36 IonicContact NH2-OD1 3.04Å; R20-D36 IonicContact NH2-OD2 3.41Å; R20-D36 PolarHBondContact NH2-OD2 2.85Å; D36-D38 PolarHBondContact O-N 3.12Å; D36-D38 PolarHBondContact OD1-N 2.95Å; D36-V39 HydrophobicContact CB-CB 4.18Å; D36-V39 HydrophobicContact CB-CG2 4.02Å; D36-V39 CarbonylContact O-C 3.55Å; D36-V39 WeakPolarHBondContact O-CA 3.27Å; D36-V39 WeakPolarHBondContact O-CB 3.38Å; D36-V39 PolarHBondContact O-N 3.02Å; D36-G40 PolarHBondContact O-N 3.27Å
37S97.8Very high98Very high27 Ų2759 Ų5919%0.18929%0.293CS..THydrogen-bonded Turntrans-61.7-30.5-174.664.30000113R20 G21 V39 G40R20-S37 WeakPolarHBondContact CA-OG 3.37Å; G21-S37 PolarHBondContact N-OG 2.87Å; G21-S37 WeakPolarHBondContact O-CB 3.26Å; G21-S37 PolarHBondContact O-N 2.8Å; G21-S37 PolarHBondContact O-OG 3.04Å; S37-V39 PolarHBondContact O-N 2.98Å; S37-G40 PolarHBondContact O-N 2.84Å
38D97.3Very high98Very high87 Ų8759.4 Ų59.447%0.46530%0.3SS..THydrogen-bonded Turntrans-69.1-19.6176.8-75.310000111.4R18 D36R18-D38 IonicContact NH2-OD2 3.16Å; R18-D38 PolarHBondContact NH2-OD2 2.85Å; R18-D38 VanDerWaalsContact NH2-OD2 3.16Å; D36-D38 PolarHBondContact O-N 3.12Å; D36-D38 PolarHBondContact OD1-N 2.95Å
39V97.8Very high98Very high54 Ų5456.3 Ų56.333%0.32728%0.284SS..THydrogen-bonded Turntrans-98.9-36.1176.5178.70000111.4D36 S37 V41D36-V39 HydrophobicContact CB-CB 4.18Å; D36-V39 HydrophobicContact CB-CG2 4.02Å; D36-V39 CarbonylContact O-C 3.55Å; D36-V39 WeakPolarHBondContact O-CA 3.27Å; D36-V39 WeakPolarHBondContact O-CB 3.38Å; D36-V39 PolarHBondContact O-N 3.02Å; S37-V39 PolarHBondContact O-N 2.98Å; V39-V41 VanDerWaalsContact C-N 3.31Å; V39-V41 HydrophobicContact CG1-CG2 3.72Å; V39-V41 PolarHBondContact O-N 2.83Å
40G97.2Very high98.1Very high11 Ų1151.7 Ų51.711%0.11327%0.266CS..THydrogen-bonded Turntrans74.513.317700000115.3F35 D36 S37 L63 R67F35-G40 VanDerWaalsContact CE2-C 3.47Å; D36-G40 PolarHBondContact O-N 3.27Å; S37-G40 PolarHBondContact O-N 2.84Å; G40-L63 WeakPolarHBondContact O-CD1 3.48Å; G40-R67 VanDerWaalsContact O-CZ 3.29Å; G40-R67 PolarHBondContact O-NE 3.27Å; G40-R67 PolarHBondContact O-NH2 3.41Å
41V98Very high98.1Very high47 Ų4753.4 Ų53.429%0.28528%0.278SS..EExtended strand (participates in β ladder)trans-146.3159.4174.5-67.40000111.8V39 N57 L63V39-V41 VanDerWaalsContact C-N 3.31Å; V39-V41 HydrophobicContact CG1-CG2 3.72Å; V39-V41 PolarHBondContact O-N 2.83Å; V41-N57 WeakPolarHBondContact CB-OD1 3.33Å; V41-L63 HydrophobicContact CB-CD1 4.45Å; V41-L63 HydrophobicContact CG1-CD1 4.24Å; V41-L63 HydrophobicContact CG1-CD2 4.25Å
42Y98.3Very high98.1Very high7 Ų755 Ų553%0.02729%0.287CS..EExtended strand (participates in β ladder)trans-69.5139.7171.2-75.5-93.9000111.3Y25 R34 F35 W56 N57 I62 L63 D66Y25-Y42 HydrophobicContact CE2-CD1 4.41Å; Y25-Y42 AromaticContact CE2-CE1 3.63Å; Y25-Y42 HydrophobicContact CE2-CE1 3.63Å; Y25-Y42 PolarHBondContact OH-OH 3.33Å; R34-Y42 CarbonylContact O-C 3.57Å; R34-Y42 WeakPolarHBondContact O-CA 3.24Å; F35-Y42 HydrophobicContact CB-CD1 3.93Å; F35-Y42 HydrophobicContact CB-CD2 4.42Å; F35-Y42 HydrophobicContact CB-CE1 3.85Å; F35-Y42 HydrophobicContact CB-CE2 4.27Å; F35-Y42 HydrophobicContact CB-CG 4.25Å; F35-Y42 AromaticContact CD2-CD2 3.96Å; F35-Y42 HydrophobicContact CD2-CD2 3.96Å; F35-Y42 AromaticContact CD2-CE2 4Å; F35-Y42 HydrophobicContact CD2-CE2 4Å; F35-Y42 HydrophobicContact CD2-CG 4.42Å; F35-Y42 HydrophobicContact CG-CE2 4.47Å; Y42-W56 HydrophobicContact CD1-CB 4.36Å; Y42-W56 HydrophobicContact CD1-CD2 4.12Å; Y42-W56 AromaticContact CD1-CE3 3.23Å; Y42-W56 HydrophobicContact CD1-CE3 3.23Å; Y42-W56 AromaticContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD2-CB 3.73Å; Y42-W56 HydrophobicContact CE1-CB 4.46Å; Y42-W56 AromaticContact CE1-CD2 3.99Å; Y42-W56 HydrophobicContact CE1-CD2 3.99Å; Y42-W56 AromaticContact CE1-CE3 3.39Å; Y42-W56 HydrophobicContact CE1-CE3 3.39Å; Y42-W56 HydrophobicContact CE1-CG 4.47Å; Y42-W56 AromaticContact CE1-CZ3 3.83Å; Y42-W56 HydrophobicContact CE1-CZ3 3.83Å; Y42-W56 HydrophobicContact CE2-CB 3.94Å; Y42-W56 HydrophobicContact CG-CB 3.95Å; Y42-W56 AromaticContact CG-CE3 3.89Å; Y42-W56 HydrophobicContact CG-CE3 3.89Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.25Å; Y42-N57 PolarHBondContact N-OD1 2.92Å; Y42-N57 PolarHBondContact O-ND2 2.87Å; Y42-I62 HydrophobicContact CE2-CG2 4.21Å; Y42-L63 HydrophobicContact CD2-CD1 4.3Å; Y42-D66 WeakPolarHBondContact CE2-OD2 3.5Å; Y42-D66 PolarHBondContact OH-OD1 2.84Å; Y42-D66 PolarHBondContact OH-OD2 3.17Å
43R98.4Very high98Very high150 Ų15054.5 Ų54.557%0.56629%0.287SS*.EExtended strand (participates in β ladder)trans-129.1134.4173.7-69.8-170.3173.4176.63.7110.5A33 R34 V45A33-R43 WeakPolarHBondContact CA-O 3.46Å; R34-R43 PolarHBondContact N-O 2.95Å; R34-R43 PolarHBondContact O-N 3.29Å; R43-V45 PolarHBondContact O-N 2.02Å
44A98.3Very high98Very high44 Ų4460 Ų6036%0.36431%0.312SS..EExtended strand (participates in β ladder)trans-65.7124.7163.600000108.9G49 R50 A53A44-G49 VanDerWaalsContact CB-C 3.49Å; A44-G49 WeakPolarHBondContact CB-O 3.44Å; A44-R50 HydrophobicContact CB-CB 4.46Å; A44-A53 HydrophobicContact CB-CB 4.27Å
45V98.4Very high98Very high64 Ų6463.1 Ų63.139%0.38833%0.325SS..SBendtrans-87.3-33.1173179.50000109.6E31 Y32 R34 R43E31-V45 HydrophobicContact CG-CG2 4.15Å; E31-V45 VanDerWaalsContact O-CB 3.31Å; E31-V45 WeakPolarHBondContact O-CB 3.49Å; E31-V45 WeakPolarHBondContact O-CG1 3.36Å; Y32-V45 PolarHBondContact O-N 2.9Å; R34-V45 HydrophobicContact CB-CG2 4.31Å; R34-V45 HydrophobicContact CG-CG2 3.79Å; R43-V45 PolarHBondContact O-N 2.02Å
46T98.3Very high98Very high29 Ų2965 Ų6518%0.17833%0.332CS..SBendtrans-132.3167.6174.775.10000110.3E30 E31 Y32 L48 G49E30-T46 HydrophobicContact CG-CG2 3.86Å; E30-T46 WeakPolarHBondContact OE1-CB 3.41Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.3Å; E30-T46 PolarHBondContact OE1-OG1 2.9Å; E31-T46 WeakPolarHBondContact O-CG2 3.23Å; Y32-T46 PolarHBondContact O-N 2.85Å; T46-L48 PolarHBondContact O-N 2.85Å; T46-L48 VanDerWaalsContact O-N 3.11Å; T46-G49 PolarHBondContact O-N 3Å; T46-G49 VanDerWaalsContact O-N 3.08Å
47P98.1Very high98Very high103 Ų10366.8 Ų66.867%0.66934%0.342SS*.G310 helixtrans-55.7-29.8-179.2-27.636.6000114.1G49 R50P47-G49 VanDerWaalsContact C-N 3.25Å; P47-G49 PolarHBondContact O-N 2.93Å; P47-R50 WeakPolarHBondContact O-CB 3.38Å; P47-R50 PolarHBondContact O-N 3.05Å
48L97.2Very high98Very high98 Ų9869 Ų6951%0.51336%0.358SS..G310 helixtrans-57.4-38.6177.9179.363.7000111.9Y32 T46 R50Y32-L48 HydrophobicContact CD1-CD2 4.49Å; Y32-L48 HydrophobicContact CG-CD2 4.16Å; Y32-L48 HydrophobicContact CG-CG 4.35Å; T46-L48 PolarHBondContact O-N 2.85Å; T46-L48 VanDerWaalsContact O-N 3.11Å; L48-R50 VanDerWaalsContact C-N 3.34Å; L48-R50 PolarHBondContact O-N 3.12Å
49G98.3Very high98Very high0 Ų067.7 Ų67.70%035%0.348CS..G310 helixtrans-85.34.7-177.300000116.4Y32 A44 T46 P47 A53Y32-G49 WeakPolarHBondContact O-CA 3.28Å; A44-G49 VanDerWaalsContact CB-C 3.49Å; A44-G49 WeakPolarHBondContact CB-O 3.44Å; T46-G49 PolarHBondContact O-N 3Å; T46-G49 VanDerWaalsContact O-N 3.08Å; P47-G49 VanDerWaalsContact C-N 3.25Å; P47-G49 PolarHBondContact O-N 2.93Å; G49-A53 VanDerWaalsContact O-CB 3.28Å; G49-A53 WeakPolarHBondContact O-CB 2.9Å; G49-A53 PolarHBondContact O-N 2.9Å
50R98.3Very high97.9Very high147 Ų14772.8 Ų72.856%0.55537%0.366SS*.Hα-helixtrans-60.4-51.9-177.8-174.6-178.8-60.6166.31.7111.7A44 P47 L48 D52 A53 E54A44-R50 HydrophobicContact CB-CB 4.46Å; P47-R50 WeakPolarHBondContact O-CB 3.38Å; P47-R50 PolarHBondContact O-N 3.05Å; L48-R50 VanDerWaalsContact C-N 3.34Å; L48-R50 PolarHBondContact O-N 3.12Å; R50-D52 VanDerWaalsContact C-N 3.34Å; R50-D52 PolarHBondContact O-N 2.83Å; R50-A53 PolarHBondContact O-N 3.19Å; R50-E54 VanDerWaalsContact CG-OE1 3.28Å; R50-E54 WeakPolarHBondContact CG-OE1 3.31Å; R50-E54 WeakPolarHBondContact O-CB 3.44Å; R50-E54 WeakPolarHBondContact O-CG 3.31Å; R50-E54 PolarHBondContact O-N 3.21Å
51L97.9Very high97.8Very high131 Ų13177.2 Ų77.269%0.68639%0.387SS*.Hα-helixtrans-64.3-41.2-177.7-65.6177.1000111.5E54 Y55L51-E54 PolarHBondContact O-N 3.11Å; L51-Y55 VanDerWaalsContact O-CB 3.25Å; L51-Y55 WeakPolarHBondContact O-CB 3.32Å; L51-Y55 PolarHBondContact O-N 3.28Å
52D97.7Very high97.6Very high55 Ų5577.4 Ų77.429%0.29439%0.386SS..Hα-helixtrans-65.1-45.5178-66.3-37000111.6Y32 R50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.35Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.27Å; R50-D52 VanDerWaalsContact C-N 3.34Å; R50-D52 PolarHBondContact O-N 2.83Å; D52-E54 PolarHBondContact O-N 2.7Å; D52-Y55 PolarHBondContact O-N 2.89Å; D52-W56 HydrophobicContact CB-CD2 4.25Å; D52-W56 HydrophobicContact CB-CE3 3.99Å; D52-W56 HydrophobicContact CB-CH2 3.83Å; D52-W56 HydrophobicContact CB-CZ2 4.03Å; D52-W56 HydrophobicContact CB-CZ3 3.8Å; D52-W56 WeakPolarHBondContact O-CB 3.49Å; D52-W56 VanDerWaalsContact O-CD2 3.24Å; D52-W56 VanDerWaalsContact O-CG 3.22Å; D52-W56 PolarHBondContact O-N 2.63Å
53A98.1Very high97.5Very high7 Ų777.9 Ų77.96%0.05839%0.389CS..Hα-helixtrans-63.7-41.7178.200000112.1A44 G49 R50 N57A44-A53 HydrophobicContact CB-CB 4.27Å; G49-A53 VanDerWaalsContact O-CB 3.28Å; G49-A53 WeakPolarHBondContact O-CB 2.9Å; G49-A53 PolarHBondContact O-N 2.9Å; R50-A53 PolarHBondContact O-N 3.19Å; A53-N57 VanDerWaalsContact O-CB 3.23Å; A53-N57 WeakPolarHBondContact O-CB 3.45Å; A53-N57 PolarHBondContact O-N 2.96Å; A53-N57 PolarHBondContact O-ND2 2.92Å
54E97.9Very high97.4Very high115 Ų11576.7 Ų76.754%0.53739%0.39SS..Hα-helixtrans-62.9-46.6174.9-74.5170.8-169.300111.4R50 L51 D52 S58R50-E54 VanDerWaalsContact CG-OE1 3.28Å; R50-E54 WeakPolarHBondContact CG-OE1 3.31Å; R50-E54 WeakPolarHBondContact O-CB 3.44Å; R50-E54 WeakPolarHBondContact O-CG 3.31Å; R50-E54 PolarHBondContact O-N 3.21Å; L51-E54 PolarHBondContact O-N 3.11Å; D52-E54 PolarHBondContact O-N 2.7Å; E54-S58 PolarHBondContact O-N 2.98Å
55Y97.9Very high97.3Very high133 Ų13381.5 Ų81.552%0.52241%0.405SS..Hα-helixtrans-62.6-53179177.9-105.9000111.8L51 D52 N57 S58 Q59L51-Y55 VanDerWaalsContact O-CB 3.25Å; L51-Y55 WeakPolarHBondContact O-CB 3.32Å; L51-Y55 PolarHBondContact O-N 3.28Å; D52-Y55 PolarHBondContact O-N 2.89Å; Y55-N57 VanDerWaalsContact C-N 3.32Å; Y55-N57 PolarHBondContact O-N 3.27Å; Y55-S58 WeakPolarHBondContact O-CB 3.36Å; Y55-S58 PolarHBondContact O-N 2.72Å; Y55-S58 PolarHBondContact O-OG 3.04Å; Y55-Q59 HydrophobicContact CE1-CG 4.34Å; Y55-Q59 PolarHBondContact O-N 2.87Å
56W98Very high97.1Very high39 Ų3979.5 Ų79.515%0.14839%0.392CS..Hα-helixtrans-63.1-37.1-179.3-62.9-35.8000112.5Y25 Y32 A33 Y42 D52 S58 Q59Y25-W56 AromaticContact CD1-CH2 3.78Å; Y25-W56 HydrophobicContact CD1-CH2 3.78Å; Y25-W56 HydrophobicContact CD1-CZ2 4.47Å; Y25-W56 AromaticContact CD2-CH2 3.93Å; Y25-W56 HydrophobicContact CD2-CH2 3.93Å; Y25-W56 AromaticContact CD2-CZ3 3.87Å; Y25-W56 HydrophobicContact CD2-CZ3 3.87Å; Y25-W56 AromaticContact CE1-CH2 3.79Å; Y25-W56 HydrophobicContact CE1-CH2 3.79Å; Y25-W56 HydrophobicContact CE1-CZ2 4.18Å; Y25-W56 AromaticContact CE2-CH2 3.99Å; Y25-W56 HydrophobicContact CE2-CH2 3.99Å; Y25-W56 AromaticContact CE2-CZ3 3.88Å; Y25-W56 HydrophobicContact CE2-CZ3 3.88Å; Y25-W56 AromaticContact CG-CH2 3.82Å; Y25-W56 HydrophobicContact CG-CH2 3.82Å; Y25-W56 HydrophobicContact CG-CZ3 4.21Å; Y25-W56 AromaticContact CZ-CH2 3.88Å; Y32-W56 HydrophobicContact CE2-CH2 4.46Å; A33-W56 HydrophobicContact CB-CZ3 3.81Å; Y42-W56 HydrophobicContact CD1-CB 4.36Å; Y42-W56 HydrophobicContact CD1-CD2 4.12Å; Y42-W56 AromaticContact CD1-CE3 3.23Å; Y42-W56 HydrophobicContact CD1-CE3 3.23Å; Y42-W56 AromaticContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD1-CZ3 3.78Å; Y42-W56 HydrophobicContact CD2-CB 3.73Å; Y42-W56 HydrophobicContact CE1-CB 4.46Å; Y42-W56 AromaticContact CE1-CD2 3.99Å; Y42-W56 HydrophobicContact CE1-CD2 3.99Å; Y42-W56 AromaticContact CE1-CE3 3.39Å; Y42-W56 HydrophobicContact CE1-CE3 3.39Å; Y42-W56 HydrophobicContact CE1-CG 4.47Å; Y42-W56 AromaticContact CE1-CZ3 3.83Å; Y42-W56 HydrophobicContact CE1-CZ3 3.83Å; Y42-W56 HydrophobicContact CE2-CB 3.94Å; Y42-W56 HydrophobicContact CG-CB 3.95Å; Y42-W56 AromaticContact CG-CE3 3.89Å; Y42-W56 HydrophobicContact CG-CE3 3.89Å; D52-W56 HydrophobicContact CB-CD2 4.25Å; D52-W56 HydrophobicContact CB-CE3 3.99Å; D52-W56 HydrophobicContact CB-CH2 3.83Å; D52-W56 HydrophobicContact CB-CZ2 4.03Å; D52-W56 HydrophobicContact CB-CZ3 3.8Å; D52-W56 WeakPolarHBondContact O-CB 3.49Å; D52-W56 VanDerWaalsContact O-CD2 3.24Å; D52-W56 VanDerWaalsContact O-CG 3.22Å; D52-W56 PolarHBondContact O-N 2.63Å; W56-S58 PolarHBondContact O-N 3.24Å; W56-Q59 PolarHBondContact O-N 2.91Å; W56-Q59 VanDerWaalsContact O-N 3.14Å
57N98.3Very high97Very high54 Ų5483.7 Ų83.729%0.28940%0.404SS..Hα-helixtrans-68.3-19.5175-73.8-34.3000113.6V41 Y42 A53 Y55V41-N57 WeakPolarHBondContact CB-OD1 3.33Å; Y42-N57 WeakPolarHBondContact CB-OD1 3.25Å; Y42-N57 PolarHBondContact N-OD1 2.92Å; Y42-N57 PolarHBondContact O-ND2 2.87Å; A53-N57 VanDerWaalsContact O-CB 3.23Å; A53-N57 WeakPolarHBondContact O-CB 3.45Å; A53-N57 PolarHBondContact O-N 2.96Å; A53-N57 PolarHBondContact O-ND2 2.92Å; Y55-N57 VanDerWaalsContact C-N 3.32Å; Y55-N57 PolarHBondContact O-N 3.27Å
58S97.8Very high97Very high75 Ų7580.8 Ų80.852%0.52439%0.389SS..Hα-helixtrans-80.3-19.4173.578.50000113.2E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 2.98Å; Y55-S58 WeakPolarHBondContact O-CB 3.36Å; Y55-S58 PolarHBondContact O-N 2.72Å; Y55-S58 PolarHBondContact O-OG 3.04Å; W56-S58 PolarHBondContact O-N 3.24Å; S58-K60 PolarHBondContact O-N 3.13Å
59Q97.7Very high96.9Very high58 Ų5877 Ų7727%0.27137%0.371SS..  trans-90.398.9178.4-57-64.5-25.300109.4Y55 W56 D61 I62 L63Y55-Q59 HydrophobicContact CE1-CG 4.34Å; Y55-Q59 PolarHBondContact O-N 2.87Å; W56-Q59 PolarHBondContact O-N 2.91Å; W56-Q59 VanDerWaalsContact O-N 3.14Å; Q59-D61 VanDerWaalsContact C-N 3.35Å; Q59-D61 PolarHBondContact O-N 3.16Å; Q59-I62 HydrophobicContact CB-CB 3.99Å; Q59-I62 HydrophobicContact CB-CD1 3.71Å; Q59-I62 HydrophobicContact CB-CG1 3.91Å; Q59-I62 HydrophobicContact CG-CD1 3.97Å; Q59-I62 PolarHBondContact O-N 2.97Å; Q59-L63 WeakPolarHBondContact O-CB 3.07Å; Q59-L63 PolarHBondContact O-N 3Å; Q59-L63 VanDerWaalsContact O-N 3.11Å
60K95.6Very high96.8Very high161 Ų16177.8 Ų77.870%0.738%0.376SS*.Hα-helixtrans-65-38.2-172.7-70-173.6178.2-178.60113.3S58 L63 E64S58-K60 PolarHBondContact O-N 3.13Å; K60-L63 PolarHBondContact O-N 3.29Å; K60-E64 WeakPolarHBondContact O-CB 3.48Å; K60-E64 WeakPolarHBondContact O-CG 3.42Å; K60-E64 PolarHBondContact O-N 2.86Å
61D96.1Very high96.8Very high104 Ų10475.3 Ų75.356%0.55637%0.373SS*.Hα-helixtrans-59.7-50.1176.455.3-26.4000111.6Q59 L63 E64 E65Q59-D61 VanDerWaalsContact C-N 3.35Å; Q59-D61 PolarHBondContact O-N 3.16Å; D61-L63 VanDerWaalsContact C-N 3.33Å; D61-L63 PolarHBondContact O-N 2.98Å; D61-E64 PolarHBondContact O-N 3.09Å; D61-E65 WeakPolarHBondContact O-CB 3.23Å; D61-E65 PolarHBondContact O-N 3.45Å
62I93.9Very high96.7Very high52 Ų5273.3 Ų73.327%0.26737%0.367SS..Hα-helixtrans-59-47.8176.6-63.8-179.1000110.2Y42 Q59 E64 E65 D66Y42-I62 HydrophobicContact CE2-CG2 4.21Å; Q59-I62 HydrophobicContact CB-CB 3.99Å; Q59-I62 HydrophobicContact CB-CD1 3.71Å; Q59-I62 HydrophobicContact CB-CG1 3.91Å; Q59-I62 HydrophobicContact CG-CD1 3.97Å; Q59-I62 PolarHBondContact O-N 2.97Å; I62-E64 VanDerWaalsContact C-N 3.34Å; I62-E64 PolarHBondContact O-N 3.25Å; I62-E65 PolarHBondContact O-N 2.67Å; I62-D66 WeakPolarHBondContact CG2-OD2 3.33Å; I62-D66 PolarHBondContact O-N 2.75Å; I62-D66 VanDerWaalsContact O-OD2 3.13Å
63L95.8Very high96.7Very high16 Ų1673.9 Ų73.98%0.08437%0.372CS..Hα-helixtrans-64.8-37.1-177-174.162.3000113F35 G40 V41 Y42 Q59 K60 D61 R67F35-L63 HydrophobicContact CD2-CD1 4.31Å; F35-L63 HydrophobicContact CE2-CD1 3.86Å; G40-L63 WeakPolarHBondContact O-CD1 3.48Å; V41-L63 HydrophobicContact CB-CD1 4.45Å; V41-L63 HydrophobicContact CG1-CD1 4.24Å; V41-L63 HydrophobicContact CG1-CD2 4.25Å; Y42-L63 HydrophobicContact CD2-CD1 4.3Å; Q59-L63 WeakPolarHBondContact O-CB 3.07Å; Q59-L63 PolarHBondContact O-N 3Å; Q59-L63 VanDerWaalsContact O-N 3.11Å; K60-L63 PolarHBondContact O-N 3.29Å; D61-L63 VanDerWaalsContact C-N 3.33Å; D61-L63 PolarHBondContact O-N 2.98Å; L63-R67 WeakPolarHBondContact O-CD 3.3Å; L63-R67 WeakPolarHBondContact O-CG 3.31Å; L63-R67 PolarHBondContact O-N 2.97Å; L63-R67 VanDerWaalsContact O-N 3.15Å
64E96.6Very high96.7Very high126 Ų12673.7 Ų73.759%0.58937%0.371SS*.Hα-helixtrans-69.6-40.3174.7-75.6178.2-178.200111.9K60 D61 I62 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.48Å; K60-E64 WeakPolarHBondContact O-CG 3.42Å; K60-E64 PolarHBondContact O-N 2.86Å; D61-E64 PolarHBondContact O-N 3.09Å; I62-E64 VanDerWaalsContact C-N 3.34Å; I62-E64 PolarHBondContact O-N 3.25Å; E64-R67 PolarHBondContact O-N 3.49Å; E64-A68 WeakPolarHBondContact O-CB 3.16Å; E64-A68 PolarHBondContact O-N 2.66Å
65E94.9Very high96.7Very high144 Ų14471.2 Ų71.267%0.67336%0.356SS*.Hα-helixtrans-60.2-47174.3-173.8178174.900111.5D61 I62 R67 A68 S69D61-E65 WeakPolarHBondContact O-CB 3.23Å; D61-E65 PolarHBondContact O-N 3.45Å; I62-E65 PolarHBondContact O-N 2.67Å; E65-R67 VanDerWaalsContact C-N 3.33Å; E65-R67 PolarHBondContact O-N 3.14Å; E65-A68 WeakPolarHBondContact O-CB 3.39Å; E65-A68 PolarHBondContact O-N 2.72Å; E65-A68 VanDerWaalsContact O-N 3.12Å; E65-S69 PolarHBondContact O-N 2.84Å
66D95.3Very high96.6Very high23 Ų2369.4 Ų69.412%0.12335%0.353CS..Hα-helixtrans-65.6-35.7179.3-76.7-56.2000112.9F35 Y42 I62 A68 S69F35-D66 HydrophobicContact CD1-CB 3.98Å; F35-D66 HydrophobicContact CD2-CB 3.99Å; F35-D66 HydrophobicContact CE1-CB 3.89Å; F35-D66 WeakPolarHBondContact CE1-O 3.08Å; F35-D66 HydrophobicContact CE2-CB 3.9Å; F35-D66 HydrophobicContact CG-CB 4.04Å; F35-D66 HydrophobicContact CZ-CB 3.86Å; Y42-D66 WeakPolarHBondContact CE2-OD2 3.5Å; Y42-D66 PolarHBondContact OH-OD1 2.84Å; Y42-D66 PolarHBondContact OH-OD2 3.17Å; I62-D66 WeakPolarHBondContact CG2-OD2 3.33Å; I62-D66 PolarHBondContact O-N 2.75Å; I62-D66 VanDerWaalsContact O-OD2 3.13Å; D66-A68 VanDerWaalsContact C-N 3.33Å; D66-S69 VanDerWaalsContact O-CB 3.3Å; D66-S69 WeakPolarHBondContact O-CB 3.19Å; D66-S69 PolarHBondContact O-N 2.91Å; D66-S69 PolarHBondContact O-OG 2.89Å
67R96.6Very high96.5Very high116 Ų11671.2 Ų71.244%0.43837%0.365SS..Hα-helixtrans-64.3-40.1172.5-74.3166.9179.4169.70111.4F35 G40 L63 E64 E65 S69F35-R67 HydrophobicContact CE2-CG 4.24Å; F35-R67 HydrophobicContact CZ-CB 4.46Å; F35-R67 HydrophobicContact CZ-CG 3.78Å; G40-R67 VanDerWaalsContact O-CZ 3.29Å; G40-R67 PolarHBondContact O-NE 3.27Å; G40-R67 PolarHBondContact O-NH2 3.41Å; L63-R67 WeakPolarHBondContact O-CD 3.3Å; L63-R67 WeakPolarHBondContact O-CG 3.31Å; L63-R67 PolarHBondContact O-N 2.97Å; L63-R67 VanDerWaalsContact O-N 3.15Å; E64-R67 PolarHBondContact O-N 3.49Å; E65-R67 VanDerWaalsContact C-N 3.33Å; E65-R67 PolarHBondContact O-N 3.14Å; R67-S69 PolarHBondContact O-N 2.83Å
68A96.9Very high96.4Very high42 Ų4270.7 Ų70.735%0.34736%0.359SS..Hα-helixtrans-70.7-19.3178.200000112.9E64 E65 D66 V70 D71 T72E64-A68 WeakPolarHBondContact O-CB 3.16Å; E64-A68 PolarHBondContact O-N 2.66Å; E65-A68 WeakPolarHBondContact O-CB 3.39Å; E65-A68 PolarHBondContact O-N 2.72Å; E65-A68 VanDerWaalsContact O-N 3.12Å; D66-A68 VanDerWaalsContact C-N 3.33Å; A68-V70 PolarHBondContact O-N 3.26Å; A68-V70 VanDerWaalsContact O-N 3.09Å; A68-D71 PolarHBondContact O-N 3.11Å; A68-T72 HydrophobicContact CB-CG2 4.28Å; A68-T72 PolarHBondContact O-N 3.29Å; A68-T72 PolarHBondContact O-OG1 3.4Å
69S95.4Very high96.2Very high19 Ų1972.9 Ų72.913%0.13336%0.361CS..Hα-helixtrans-58.6-25.1-176.776.80000114E65 D66 R67 D71 T72 V73 C74E65-S69 PolarHBondContact O-N 2.84Å; D66-S69 VanDerWaalsContact O-CB 3.3Å; D66-S69 WeakPolarHBondContact O-CB 3.19Å; D66-S69 PolarHBondContact O-N 2.91Å; D66-S69 PolarHBondContact O-OG 2.89Å; R67-S69 PolarHBondContact O-N 2.83Å; S69-D71 VanDerWaalsContact C-N 3.28Å; S69-D71 PolarHBondContact O-N 3.25Å; S69-T72 WeakPolarHBondContact CA-OG1 3.38Å; S69-V73 WeakPolarHBondContact O-CA 3.39Å; S69-V73 VanDerWaalsContact O-CB 3.28Å; S69-V73 WeakPolarHBondContact O-CB 3.38Å; S69-V73 PolarHBondContact O-N 3.24Å; S69-C74 PolarHBondContact O-N 3.33Å
70V97.3Very high96.1Very high16 Ų1674.4 Ų74.410%0.09737%0.371CS..Iπ-helixtrans-56.7-44171.51760000111.2V19 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.94Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; A68-V70 PolarHBondContact O-N 3.26Å; A68-V70 VanDerWaalsContact O-N 3.09Å; V70-C74 VanDerWaalsContact O-CB 3.28Å; V70-C74 WeakPolarHBondContact O-CB 3.39Å; V70-R75 WeakPolarHBondContact O-CG 3.34Å; V70-R75 PolarHBondContact O-N 3.42Å
71D97.5Very high95.9Very high95 Ų9570.6 Ų70.651%0.50836%0.356SS..Iπ-helixtrans-89.7-47.5-177.4-64.3-34.5000111.3A68 S69 V73 R75 H76A68-D71 PolarHBondContact O-N 3.11Å; S69-D71 VanDerWaalsContact C-N 3.28Å; S69-D71 PolarHBondContact O-N 3.25Å; D71-V73 PolarHBondContact O-N 2.82Å; D71-R75 WeakPolarHBondContact OD1-CD 3.26Å; D71-R75 IonicContact OD1-CZ 3.86Å; D71-R75 IonicContact OD1-NE 2.72Å; D71-R75 PolarHBondContact OD1-NE 3.08Å; D71-H76 PolarHBondContact O-N 2.93Å
72T96.6Very high95.8Very high90 Ų9068.9 Ų68.955%0.55235%0.346SS*.Iπ-helixtrans-74.3-27.8-172.761.60000113.4A68 S69 H76A68-T72 HydrophobicContact CB-CG2 4.28Å; A68-T72 PolarHBondContact O-N 3.29Å; A68-T72 PolarHBondContact O-OG1 3.4Å; S69-T72 WeakPolarHBondContact CA-OG1 3.38Å; T72-H76 WeakPolarHBondContact O-CB 3.26Å
73V96.6Very high95.5Very high66 Ų6676.3 Ų76.340%0.437%0.371SS..Iπ-helixtrans-111.2-61.2179.9-1770000110.5S69 D71 N77S69-V73 WeakPolarHBondContact O-CA 3.39Å; S69-V73 VanDerWaalsContact O-CB 3.28Å; S69-V73 WeakPolarHBondContact O-CB 3.38Å; S69-V73 PolarHBondContact O-N 3.24Å; D71-V73 PolarHBondContact O-N 2.82Å; V73-N77 VanDerWaalsContact O-CB 3.23Å; V73-N77 WeakPolarHBondContact O-CB 3.34Å; V73-N77 VanDerWaalsContact O-CG 3.24Å; V73-N77 PolarHBondContact O-N 3.04Å; V73-N77 PolarHBondContact O-ND2 2.68Å
74C97.7Very high95.1Very high4 Ų479.5 Ų79.53%0.02739%0.391CS..Iπ-helixtrans-66-54.9-170.5-62.50000112.3C10 F12 V19 S69 V70 Y78C10-C74 HydrophobicContact CB-CB 3.56Å; C10-C74 WeakPolarHBondContact CB-SG 3.49Å; C10-C74 WeakPolarHBondContact SG-CA 3.31Å; C10-C74 WeakPolarHBondContact SG-CB 3.47Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.72Å; F12-C74 HydrophobicContact CE1-CB 4.21Å; F12-C74 HydrophobicContact CZ-CB 4.02Å; F12-C74 WeakPolarHBondContact CZ-O 3.22Å; V19-C74 HydrophobicContact CG1-CB 3.62Å; S69-C74 PolarHBondContact O-N 3.33Å; V70-C74 VanDerWaalsContact O-CB 3.28Å; V70-C74 WeakPolarHBondContact O-CB 3.39Å; C74-Y78 VanDerWaalsContact O-CB 3.31Å; C74-Y78 WeakPolarHBondContact O-CB 3.31Å; C74-Y78 PolarHBondContact O-N 2.87Å
75R97.6Very high94.7Very high63 Ų6375 Ų7524%0.23837%0.372CS..Iπ-helixtrans-66.7-41.6179.3-68.4179.9-164.7-71.3-0.4112.3T16 V19 V70 D71 Y78 Q79T16-R75 PolarHBondContact O-NH1 2.94Å; V19-R75 HydrophobicContact CG2-CG 4.15Å; V70-R75 WeakPolarHBondContact O-CG 3.34Å; V70-R75 PolarHBondContact O-N 3.42Å; D71-R75 WeakPolarHBondContact OD1-CD 3.26Å; D71-R75 IonicContact OD1-CZ 3.86Å; D71-R75 IonicContact OD1-NE 2.72Å; D71-R75 PolarHBondContact OD1-NE 3.08Å; R75-Y78 PolarHBondContact O-N 2.95Å; R75-Q79 WeakPolarHBondContact O-CG 3.13Å; R75-Q79 PolarHBondContact O-N 3.4Å
76H95.9Very high94.5Very high95 Ų9572 Ų7244%0.4436%0.36SS..Hα-helixtrans-55.5-54.3176.2179.773000111.4D71 T72 Y78 Q79 L80D71-H76 PolarHBondContact O-N 2.93Å; T72-H76 WeakPolarHBondContact O-CB 3.26Å; H76-Y78 PolarHBondContact O-N 2.87Å; H76-Q79 WeakPolarHBondContact O-CB 3.47Å; H76-Q79 PolarHBondContact O-N 3.19Å; H76-L80 PolarHBondContact O-N 3.04Å
77N96.2Very high94.3Very high76 Ų7676.9 Ų76.941%0.40638%0.382SS..Hα-helixtrans-65.8-37.9179.8-70.2-23.1000111.9V73 Q79 L80 E81V73-N77 VanDerWaalsContact O-CB 3.23Å; V73-N77 WeakPolarHBondContact O-CB 3.34Å; V73-N77 VanDerWaalsContact O-CG 3.24Å; V73-N77 PolarHBondContact O-N 3.04Å; V73-N77 PolarHBondContact O-ND2 2.68Å; N77-Q79 VanDerWaalsContact C-N 3.26Å; N77-Q79 PolarHBondContact O-N 3.11Å; N77-L80 WeakPolarHBondContact O-CB 3.42Å; N77-L80 PolarHBondContact O-N 3.39Å; N77-L80 VanDerWaalsContact O-N 3.1Å; N77-E81 WeakPolarHBondContact O-CB 3.36Å; N77-E81 WeakPolarHBondContact O-CG 3.25Å; N77-E81 PolarHBondContact O-N 3.01Å
78Y96.4Very high94.3Very high43 Ų4376.3 Ų76.317%0.16938%0.38CS..Hα-helixtrans-56.2-41.7174.2-174.5-80.3000111.9F12 G15 T16 C74 R75 H76 L80 E81 L82 L86F12-Y78 HydrophobicContact CB-CD2 4.28Å; F12-Y78 HydrophobicContact CB-CE2 4.06Å; F12-Y78 AromaticContact CD1-CD2 3.33Å; F12-Y78 HydrophobicContact CD1-CD2 3.33Å; F12-Y78 AromaticContact CD1-CE2 3.9Å; F12-Y78 HydrophobicContact CD1-CE2 3.9Å; F12-Y78 AromaticContact CD1-CG 4Å; F12-Y78 HydrophobicContact CD1-CG 4Å; F12-Y78 AromaticContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CD2 3.9Å; F12-Y78 HydrophobicContact CD2-CE2 4.37Å; F12-Y78 AromaticContact CE1-CD2 3.49Å; F12-Y78 HydrophobicContact CE1-CD2 3.49Å; F12-Y78 VanDerWaalsContact CE1-CD2 3.49Å; F12-Y78 HydrophobicContact CE1-CE2 4.48Å; F12-Y78 AromaticContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE1-CG 3.83Å; F12-Y78 HydrophobicContact CE2-CD2 4.02Å; F12-Y78 AromaticContact CG-CD2 3.56Å; F12-Y78 HydrophobicContact CG-CD2 3.56Å; F12-Y78 AromaticContact CG-CE2 3.85Å; F12-Y78 HydrophobicContact CG-CE2 3.85Å; F12-Y78 AromaticContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CD2 3.83Å; F12-Y78 HydrophobicContact CZ-CG 4.29Å; G15-Y78 WeakPolarHBondContact CA-OH 3.39Å; T16-Y78 HydrophobicContact CG2-CD1 3.31Å; T16-Y78 HydrophobicContact CG2-CD2 4.33Å; T16-Y78 HydrophobicContact CG2-CE1 3.66Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å; C74-Y78 VanDerWaalsContact O-CB 3.31Å; C74-Y78 WeakPolarHBondContact O-CB 3.31Å; C74-Y78 PolarHBondContact O-N 2.87Å; R75-Y78 PolarHBondContact O-N 2.95Å; H76-Y78 PolarHBondContact O-N 2.87Å; Y78-L80 VanDerWaalsContact C-N 3.31Å; Y78-L80 PolarHBondContact O-N 2.81Å; Y78-E81 PolarHBondContact O-N 3.05Å; Y78-L82 HydrophobicContact CE1-CB 4.5Å; Y78-L82 HydrophobicContact CE1-CD1 4.24Å; Y78-L82 VanDerWaalsContact O-CB 3.31Å; Y78-L82 WeakPolarHBondContact O-CB 3.47Å; Y78-L82 PolarHBondContact O-N 2.55Å; Y78-L86 HydrophobicContact CD1-CD1 4.16Å; Y78-L86 HydrophobicContact CD2-CD1 3.67Å; Y78-L86 HydrophobicContact CE1-CD1 3.88Å; Y78-L86 HydrophobicContact CE2-CD1 3.38Å; Y78-L86 HydrophobicContact CG-CD1 4.06Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.47Å
79Q94.3Very high94.3Very high122 Ų12280.5 Ų80.557%0.5739%0.387SS*.Hα-helixtrans-65.8-33.9178.5-72175.6-10.800112.8R75 H76 N77R75-Q79 WeakPolarHBondContact O-CG 3.13Å; R75-Q79 PolarHBondContact O-N 3.4Å; H76-Q79 WeakPolarHBondContact O-CB 3.47Å; H76-Q79 PolarHBondContact O-N 3.19Å; N77-Q79 VanDerWaalsContact C-N 3.26Å; N77-Q79 PolarHBondContact O-N 3.11Å
80L94Very high94.4Very high90 Ų9081.6 Ų81.647%0.47139%0.392SS..Hα-helixtrans-69.2-48.5173.5-61.3178.5000110.5H76 N77 Y78 L82 R83H76-L80 PolarHBondContact O-N 3.04Å; N77-L80 WeakPolarHBondContact O-CB 3.42Å; N77-L80 PolarHBondContact O-N 3.39Å; N77-L80 VanDerWaalsContact O-N 3.1Å; Y78-L80 VanDerWaalsContact C-N 3.31Å; Y78-L80 PolarHBondContact O-N 2.81Å; L80-L82 VanDerWaalsContact C-N 3.26Å; L80-L82 PolarHBondContact O-N 3.41Å; L80-R83 PolarHBondContact O-N 2.89Å
81E93.4Very high94.4Very high81 Ų8186.5 Ų86.538%0.37941%0.414SS..Hα-helixtrans-67.9-24.8-179.7-67.7-61.516800113.4N77 Y78 R83 T84 T85 L86N77-E81 WeakPolarHBondContact O-CB 3.36Å; N77-E81 WeakPolarHBondContact O-CG 3.25Å; N77-E81 PolarHBondContact O-N 3.01Å; Y78-E81 PolarHBondContact O-N 3.05Å; E81-R83 PolarHBondContact O-N 3.47Å; E81-T84 WeakPolarHBondContact CA-OG1 3.36Å; E81-T84 CarbonylContact O-C 3.54Å; E81-T84 PolarHBondContact O-N 3.47Å; E81-T84 PolarHBondContact O-OG1 2.98Å; E81-T84 PolarHBondContact OE2-OG1 2.63Å; E81-T84 VanDerWaalsContact OE2-OG1 3.11Å; E81-T85 PolarHBondContact O-N 3.39Å; E81-T85 WeakPolarHBondContact OE2-CB 3.35Å; E81-T85 WeakPolarHBondContact OE2-CG2 3.37Å; E81-T85 PolarHBondContact OE2-OG1 2.84Å; E81-L86 HydrophobicContact CB-CD1 4.24Å; E81-L86 HydrophobicContact CB-CG 4.13Å; E81-L86 PolarHBondContact O-N 3.33Å
82L92.3Very high94.5Very high67 Ų6782.3 Ų82.335%0.35139%0.392SS..THydrogen-bonded Turntrans-57.7-32173.9-172.263000111.6Y78 L80 T84 L86 Q87Y78-L82 HydrophobicContact CE1-CB 4.5Å; Y78-L82 HydrophobicContact CE1-CD1 4.24Å; Y78-L82 VanDerWaalsContact O-CB 3.31Å; Y78-L82 WeakPolarHBondContact O-CB 3.47Å; Y78-L82 PolarHBondContact O-N 2.55Å; L80-L82 VanDerWaalsContact C-N 3.26Å; L80-L82 PolarHBondContact O-N 3.41Å; L82-T84 VanDerWaalsContact C-N 3.31Å; L82-L86 HydrophobicContact CB-CD1 4.36Å; L82-L86 HydrophobicContact CD1-CB 4.38Å; L82-L86 HydrophobicContact CD1-CD1 4.33Å; L82-Q87 HydrophobicContact CD1-CG 4.43Å; L82-Q87 WeakPolarHBondContact O-CG 3.38Å; L82-Q87 PolarHBondContact O-NE2 3.48Å; L82-Q87 PolarHBondContact O-OE1 2.81Å
83R87.3Confident94.6Very high209 Ų20981.6 Ų81.679%0.78939%0.388SS*.THydrogen-bonded Turntrans-83-9.5179.6-58.4-179.7-179.3-174.6-0.3113.2L80 E81L80-R83 PolarHBondContact O-N 2.89Å; E81-R83 PolarHBondContact O-N 3.47Å
84T88.4Confident94.7Very high83 Ų8379.3 Ų79.351%0.50937%0.374SS..THydrogen-bonded Turntrans-130.5-90.5-171.554.30000110.7E81 L82 R88E81-T84 WeakPolarHBondContact CA-OG1 3.36Å; E81-T84 CarbonylContact O-C 3.54Å; E81-T84 PolarHBondContact O-N 3.47Å; E81-T84 PolarHBondContact O-OG1 2.98Å; E81-T84 PolarHBondContact OE2-OG1 2.63Å; E81-T84 VanDerWaalsContact OE2-OG1 3.11Å; L82-T84 VanDerWaalsContact C-N 3.31Å; T84-R88 PolarHBondContact O-N 2.89Å
85T87.6Confident94.7Very high32 Ų3282.5 Ų82.520%0.19639%0.393CS..THydrogen-bonded Turntrans-75.4-31.6-165.760.40000113.5E81 R88 Y118 W148E81-T85 PolarHBondContact O-N 3.39Å; E81-T85 WeakPolarHBondContact OE2-CB 3.35Å; E81-T85 WeakPolarHBondContact OE2-CG2 3.37Å; E81-T85 PolarHBondContact OE2-OG1 2.84Å; T85-R88 WeakPolarHBondContact O-CB 3.35Å; T85-R88 PolarHBondContact O-N 2.94Å; T85-Y118 PolarHBondContact O-OH 3.45Å; T85-W148 HydrophobicContact CG2-CH2 3.76Å; T85-W148 HydrophobicContact CG2-CZ3 3.75Å
86L91.4Very high94.7Very high79 Ų7980.8 Ų80.841%0.41439%0.389SS..SBendtrans-75.3-28.9-178.4-63.1178.2000112.7Y78 E81 L82Y78-L86 HydrophobicContact CD1-CD1 4.16Å; Y78-L86 HydrophobicContact CD2-CD1 3.67Å; Y78-L86 HydrophobicContact CE1-CD1 3.88Å; Y78-L86 HydrophobicContact CE2-CD1 3.38Å; Y78-L86 HydrophobicContact CG-CD1 4.06Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.47Å; E81-L86 HydrophobicContact CB-CD1 4.24Å; E81-L86 HydrophobicContact CB-CG 4.13Å; E81-L86 PolarHBondContact O-N 3.33Å; L82-L86 HydrophobicContact CB-CD1 4.36Å; L82-L86 HydrophobicContact CD1-CB 4.38Å; L82-L86 HydrophobicContact CD1-CD1 4.33Å
87Q91.8Very high94.5Very high126 Ų12678.8 Ų78.859%0.58939%0.386SS*.SBendtrans-93.9-3.2175-74179.3-3.700112.9L82 R89L82-Q87 HydrophobicContact CD1-CG 4.43Å; L82-Q87 WeakPolarHBondContact O-CG 3.38Å; L82-Q87 PolarHBondContact O-NE2 3.48Å; L82-Q87 PolarHBondContact O-OE1 2.81Å; Q87-R89 PolarHBondContact O-N 2.89Å
88R95.1Very high94.2Very high104 Ų10477.8 Ų77.839%0.39238%0.383SS..  trans-58.6128.7179.4-177.7-179.517784.4-1.7109.8T84 T85 V90 Y118T84-R88 PolarHBondContact O-N 2.89Å; T85-R88 WeakPolarHBondContact O-CB 3.35Å; T85-R88 PolarHBondContact O-N 2.94Å; R88-V90 HydrophobicContact CG-CG2 4.3Å; R88-Y118 HydrophobicContact CB-CD1 3.86Å; R88-Y118 HydrophobicContact CB-CE1 3.75Å; R88-Y118 HydrophobicContact CG-CD1 3.72Å; R88-Y118 HydrophobicContact CG-CE1 4.06Å; R88-Y118 HydrophobicContact CG-CG 4.43Å; R88-Y118 VanDerWaalsContact O-CD1 3.26Å; R88-Y118 WeakPolarHBondContact O-CD1 3.44Å; R88-Y118 WeakPolarHBondContact O-CE1 3.46Å
89R97Very high93.5Very high131 Ų13177.2 Ų77.249%0.49439%0.386SS..  trans-131.5129.4173.7-66.4-61.7-167.3-154.5-2107.7Q87 Y118 P119 P173Q87-R89 PolarHBondContact O-N 2.89Å; R89-Y118 CarbonylContact C-O 3.56Å; R89-Y118 WeakPolarHBondContact CA-O 3.37Å; R89-P119 VanDerWaalsContact NH1-CD 3.25Å; R89-P173 PolarHBondContact NE-O 3.42Å; R89-P173 VanDerWaalsContact NH1-CB 3.26Å
90V97.9Very high92.2Very high41 Ų4182.7 Ų82.725%0.24840%0.401CS..BIsolated β-bridgetrans-131.1125.1173.1-173.20000107.1R88 D116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.3Å; V90-D116 WeakPolarHBondContact CG1-O 3.42Å; V90-F117 WeakPolarHBondContact O-CA 3.03Å; V90-Y118 PolarHBondContact N-O 2.79Å; V90-Y118 PolarHBondContact O-N 3.44Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; V90-H172 PolarHBondContact O-CE1 3.25Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; V90-S174 PolarHBondContact O-OG 2.89Å
91E98.5Very high90.4Very high119 Ų11982.6 Ų82.656%0.55640%0.404SS*.PPolyproline II helixtrans-69.6139.8-179.3-63.5-174.716800111.6S174 L175E91-S174 VanDerWaalsContact CA-OG 3.23Å; E91-S174 WeakPolarHBondContact CA-OG 3.13Å; E91-S174 WeakPolarHBondContact CG-OG 3.35Å; E91-L175 HydrophobicContact CB-CD2 3.98Å; E91-L175 HydrophobicContact CG-CD2 3.69Å
92P98.6Very high88.4Confident7 Ų788.6 Ų88.65%0.04543%0.433CS..PPolyproline II helixtrans-69.9147.2175.224.1-28.5000112.1V94 V114 T115 F117 V170 H172 L175 I179P92-V94 HydrophobicContact CB-CG2 4.33Å; P92-V94 HydrophobicContact CG-CG2 4.49Å; P92-V114 HydrophobicContact CB-CG1 3.5Å; P92-V114 HydrophobicContact CG-CG1 4.32Å; P92-T115 WeakPolarHBondContact CA-O 3.37Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.14Å; P92-F117 HydrophobicContact CB-CG 4.25Å; P92-F117 HydrophobicContact CG-CB 4.39Å; P92-V170 HydrophobicContact CG-CG1 3.97Å; P92-H172 HydrophobicContact CG-CB 4.28Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; P92-I179 HydrophobicContact CG-CD1 4.16Å
93T98.5Very high86.5Confident75 Ų7590 Ų9046%0.4645%0.453SS..EExtended strand (participates in β ladder)trans-89129.8157.8-60.20000108.6V114 T115T93-V114 WeakPolarHBondContact O-CA 3.49Å; T93-T115 PolarHBondContact N-O 2.93Å; T93-T115 PolarHBondContact O-N 3.27Å
94V98.6Very high84.7Confident19 Ų1985.9 Ų85.912%0.11545%0.446CS..EExtended strand (participates in β ladder)trans-119.2127.2-177.5-173.60000109.4P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.33Å; P92-V94 HydrophobicContact CG-CG2 4.49Å; V94-S113 WeakPolarHBondContact CA-O 3.33Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.3Å; V94-V170 HydrophobicContact CG1-CG2 3.97Å; V94-V170 HydrophobicContact CG2-CB 4.11Å; V94-V170 HydrophobicContact CG2-CG1 4.33Å; V94-V170 HydrophobicContact CG2-CG2 3.74Å; V94-I179 HydrophobicContact CB-CG2 3.94Å; V94-I179 HydrophobicContact CG2-CB 4.22Å; V94-I179 HydrophobicContact CG2-CD1 4.12Å; V94-I179 HydrophobicContact CG2-CG2 3.74Å; V94-V181 HydrophobicContact CB-CG2 3.83Å; V94-V181 HydrophobicContact CG1-CB 4.23Å; V94-V181 HydrophobicContact CG1-CG2 3.61Å
95T98.1Very high82.8Confident70 Ų7089.8 Ų89.843%0.42946%0.464SS..EExtended strand (participates in β ladder)trans-136.3143.617555.60000110.2C112 S113T95-C112 WeakPolarHBondContact O-CA 3.47Å; T95-S113 PolarHBondContact N-O 2.91Å; T95-S113 PolarHBondContact O-N 2.03Å
96I96.6Very high81.2Confident27 Ų2794.6 Ų94.614%0.13848%0.484CS..EExtended strand (participates in β ladder)trans-108.1133.8170.9-60.8174.2000108.6L110 V111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CD2 4.31Å; I96-V111 WeakPolarHBondContact CA-O 3.48Å; I96-W126 HydrophobicContact CD1-CH2 3.84Å; I96-W126 HydrophobicContact CD1-CZ3 3.85Å; I96-W126 HydrophobicContact CG1-CH2 3.98Å; I96-W126 HydrophobicContact CG1-CZ3 4.49Å; I96-W126 HydrophobicContact CG2-CH2 3.82Å; I96-C168 HydrophobicContact CD1-CB 3.71Å; I96-C168 HydrophobicContact CG1-CB 4Å; I96-V181 HydrophobicContact CD1-CB 4.04Å; I96-V181 HydrophobicContact CD1-CG1 3.9Å; I96-V181 WeakPolarHBondContact CD1-O 3.07Å; I96-V181 HydrophobicContact CG1-CB 4.29Å; I96-V181 HydrophobicContact CG1-CG1 3.95Å; I96-W183 HydrophobicContact CB-CB 4.18Å; I96-W183 HydrophobicContact CD1-CB 4.18Å; I96-W183 HydrophobicContact CG2-CB 3.6Å; I96-W183 HydrophobicContact CG2-CG 3.89Å
97S92.8Very high79.7Confident54 Ų5497.2 Ų97.238%0.37849%0.494SS..EExtended strand (participates in β ladder)trans-143146172.860.30000111.4V111S97-V111 PolarHBondContact N-O 2.81Å; S97-V111 PolarHBondContact O-N 3.45Å
98P90.8Very high79.1Confident55 Ų5593.6 Ų93.636%0.35748%0.479SS..EExtended strand (participates in β ladder)trans-69.6141168.629.3-33.1000109.9R100 L109 L110P98-R100 PolarHBondContact O-N 3.34Å; P98-L109 WeakPolarHBondContact CA-O 3.28Å; P98-L110 HydrophobicContact CB-CD2 4.44Å
99S81.8Confident78.8Confident31 Ų3191 Ų9122%0.21747%0.472CS..  trans-65.7126.4172.8-175.70000110.4T101 L109S99-T101 PolarHBondContact O-N 2.88Å; S99-L109 PolarHBondContact N-O 2.47Å
100R66Low78.6Confident236 Ų23684.8 Ų84.889%0.89145%0.449SS*.  trans-90.286171.2-66.7-173.7-172.9-172.92.8109P98P98-R100 PolarHBondContact O-N 3.34Å
101T56Low78.6Confident89 Ų8983.7 Ų83.755%0.54644%0.442SS..  trans-105.5108.5166.220.30000108.8S99 A103S99-T101 PolarHBondContact O-N 2.88Å; T101-A103 PolarHBondContact O-N 2.88Å
102E51Low78.5Confident207 Ų20778 Ų7897%0.96742%0.416SS*.THydrogen-bonded Turntrans-62.1-8.5-176.6-69.4177.6154.800114.2
103A52.8Low78.5Confident95 Ų9578.8 Ų78.879%0.78542%0.422SS*.THydrogen-bonded Turntrans-97-13-169.700000115.5T101T101-A103 PolarHBondContact O-N 2.88Å
104L49.8Very low78.5Confident123 Ų12375.2 Ų75.264%0.64440%0.4SS*.  trans-134.3116.8-177.3-80151000109.6H106L104-H106 PolarHBondContact O-N 2.95Å
105N48.8Very low78.5Confident165 Ų16575.5 Ų75.588%0.88240%0.401SS*.SBendtrans-67.331.2177.2-86.3-24.9000114.1
106H52.8Low78.5Confident133 Ų13375.5 Ų75.562%0.61640%0.399SS*.  trans-135.1104.7173.2-66.6-57.9000108.4L104 N108L104-H106 PolarHBondContact O-N 2.95Å; H106-N108 WeakPolarHBondContact CB-OD1 3.37Å; H106-N108 PolarHBondContact O-N 2.97Å
107H60.2Low78.6Confident135 Ų13574.2 Ų74.263%0.62539%0.392SS*.  trans-68.275.2170.4-65.1-67.4000109.5
108N79.1Confident78.9Confident49 Ų4973.4 Ų73.426%0.26238%0.381SS..  trans-102.411.2-173.1-72.53.5000112.8H106 E157 M158H106-N108 WeakPolarHBondContact CB-OD1 3.37Å; H106-N108 PolarHBondContact O-N 2.97Å; N108-E157 CarbonylContact O-C 3.42Å; N108-E157 WeakPolarHBondContact O-CA 3.5Å; N108-M158 VanDerWaalsContact CA-O 3.25Å; N108-M158 WeakPolarHBondContact CA-O 3.45Å; N108-M158 WeakPolarHBondContact CB-O 3.28Å; N108-M158 VanDerWaalsContact CG-O 3.26Å; N108-M158 PolarHBondContact O-N 3.35Å; N108-M158 PolarHBondContact OD1-O 2.98Å
109L89.3Confident79.2Confident50 Ų5072 Ų7226%0.26237%0.372SS..EExtended strand (participates in β ladder)trans-131.1121.3-178.9-159.580.4000111P98 S99 V111 M155 L156 E157P98-L109 WeakPolarHBondContact CA-O 3.28Å; S99-L109 PolarHBondContact N-O 2.47Å; L109-V111 HydrophobicContact CD2-CG2 4.33Å; L109-M155 HydrophobicContact CD1-CB 4.02Å; L109-M155 HydrophobicContact CD2-CB 4.01Å; L109-M155 HydrophobicContact CD2-CG 4.13Å; L109-M155 HydrophobicContact CD2-SD 4.07Å; L109-M155 HydrophobicContact CG-CB 4.07Å; L109-L156 WeakPolarHBondContact CA-O 3.25Å; L109-E157 HydrophobicContact CD1-CB 4.31Å
110L93.6Very high79.9Confident0 Ų072.1 Ų72.10%038%0.375CS..EExtended strand (participates in β ladder)trans-96.7139.1165.1-68.4176.2000109.3I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CD2 4.31Å; P98-L110 HydrophobicContact CB-CD2 4.44Å; L110-W126 HydrophobicContact CB-CH2 3.79Å; L110-W126 HydrophobicContact CB-CZ2 4.01Å; L110-W126 HydrophobicContact CD1-CH2 4.41Å; L110-W126 HydrophobicContact CD1-CZ3 4.43Å; L110-M155 CarbonylContact O-C 3.59Å; L110-M155 WeakPolarHBondContact O-CA 3.4Å; L110-L156 PolarHBondContact N-O 3.14Å; L110-L156 PolarHBondContact O-N 3.03Å; L110-M158 HydrophobicContact CD1-CE 4.06Å; L110-M158 HydrophobicContact CD1-CG 4.27Å; L110-M158 HydrophobicContact CD2-CE 3.95Å; L110-M158 HydrophobicContact CG-CE 3.74Å; L110-M158 HydrophobicContact CG-CG 4.1Å; L110-Y166 HydrophobicContact CD1-CD1 4.05Å; L110-Y166 HydrophobicContact CD1-CD2 3.95Å; L110-Y166 HydrophobicContact CD1-CG 3.6Å; L110-W183 HydrophobicContact CD1-CD2 4.05Å; L110-W183 HydrophobicContact CD1-CE3 3.62Å; L110-W183 HydrophobicContact CD1-CZ3 4.09Å; L110-W183 HydrophobicContact CD2-CD2 3.57Å; L110-W183 HydrophobicContact CD2-CE3 3.85Å; L110-W183 HydrophobicContact CD2-CG 4.03Å; L110-W183 HydrophobicContact CD2-CH2 4.23Å; L110-W183 HydrophobicContact CD2-CZ2 3.99Å; L110-W183 HydrophobicContact CD2-CZ3 4.16Å; L110-W183 HydrophobicContact CG-CD2 4.48Å; L110-W183 HydrophobicContact CG-CE3 4.36Å
111V96.1Very high81.4Confident18 Ų1867.8 Ų67.811%0.10937%0.365CS..EExtended strand (participates in β ladder)trans-118.4116.1-180-171.50000108.3I96 S97 L109 L153 M155I96-V111 WeakPolarHBondContact CA-O 3.48Å; S97-V111 PolarHBondContact N-O 2.81Å; S97-V111 PolarHBondContact O-N 3.45Å; L109-V111 HydrophobicContact CD2-CG2 4.33Å; V111-L153 HydrophobicContact CG1-CB 4.21Å; V111-L153 HydrophobicContact CG1-CD2 4.38Å; V111-M155 HydrophobicContact CB-CG 4.46Å; V111-M155 HydrophobicContact CG1-CG 4.06Å; V111-M155 HydrophobicContact CG2-CG 4.09Å
112C98.1Very high83.4Confident0 Ų065.2 Ų65.20%035%0.347CS..EExtended strand (participates in β ladder)trans-89105.7166.5-176.30000108T95 W126 V154 C168T95-C112 WeakPolarHBondContact O-CA 3.47Å; C112-W126 HydrophobicContact CB-CH2 4.09Å; C112-W126 HydrophobicContact CB-CZ2 3.49Å; C112-W126 VanDerWaalsContact CB-CZ2 3.49Å; C112-V154 PolarHBondContact N-O 2.59Å; C112-V154 PolarHBondContact O-N 2.97Å; C112-C168 HydrophobicContact CB-CB 3.65Å; C112-C168 WeakPolarHBondContact CB-SG 3.34Å; C112-C168 WeakPolarHBondContact SG-CB 3.38Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.84Å
113S98.3Very high85.7Confident24 Ų2459.8 Ų59.817%0.16832%0.32CS..EExtended strand (participates in β ladder)trans-91.8116.5176.5-1770000109.1V94 T95 T115 L153V94-S113 WeakPolarHBondContact CA-O 3.33Å; T95-S113 PolarHBondContact N-O 2.91Å; T95-S113 PolarHBondContact O-N 2.03Å; S113-T115 WeakPolarHBondContact OG-CG2 3.12Å; S113-L153 WeakPolarHBondContact OG-CD2 3.32Å
114V98.7Very high87.9Confident0 Ų056.5 Ų56.50%029%0.291CS..EExtended strand (participates in β ladder)trans-115.2109.7179.8-170.70000107.9P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.5Å; P92-V114 HydrophobicContact CG-CG1 4.32Å; T93-V114 WeakPolarHBondContact O-CA 3.49Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.3Å; V114-F117 HydrophobicContact CB-CE1 4.4Å; V114-F117 HydrophobicContact CG1-CD1 3.94Å; V114-F117 HydrophobicContact CG1-CE1 3.95Å; V114-F117 WeakPolarHBondContact O-CE1 3.4Å; V114-I122 HydrophobicContact CG1-CD1 3.5Å; V114-I122 VanDerWaalsContact CG1-CD1 3.5Å; V114-V124 HydrophobicContact CG2-CG1 4.27Å; V114-V124 HydrophobicContact CG2-CG2 4.03Å; V114-Q151 CarbonylContact O-C 3.54Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.5Å; V114-I152 HydrophobicContact CB-CG2 3.96Å; V114-I152 PolarHBondContact N-O 2.62Å; V114-I152 PolarHBondContact O-N 3.29Å; V114-V170 HydrophobicContact CG1-CG1 4.05Å; V114-V170 HydrophobicContact CG2-CG2 3.86Å
115T98.6Very high90.2Very high25 Ų2552.1 Ų52.115%0.15327%0.267CS..EExtended strand (participates in β ladder)trans-125.3164.8-169.565.30000112.6P92 T93 S113 F117 Q151P92-T115 WeakPolarHBondContact CA-O 3.37Å; T93-T115 PolarHBondContact N-O 2.93Å; T93-T115 PolarHBondContact O-N 3.27Å; S113-T115 WeakPolarHBondContact OG-CG2 3.12Å; T115-F117 VanDerWaalsContact C-N 3.27Å; T115-F117 PolarHBondContact O-N 3.34Å; T115-Q151 HydrophobicContact CG2-CB 4.11Å
116D98.1Very high92.5Very high69 Ų6944.3 Ų44.337%0.36923%0.225SC..EExtended strand (participates in β ladder)trans6226.4166.4-48.9-54.2000115.3V90 F150V90-D116 WeakPolarHBondContact CG1-O 3.42Å; D116-F150 PolarHBondContact N-O 3.37Å; D116-F150 VanDerWaalsContact N-O 3.11Å
117F98.6Very high94.7Very high0 Ų039.9 Ų39.90%020%0.204CC..EExtended strand (participates in β ladder)trans-102.3157.5-176.965.3-90.1000114V90 P92 V114 T115 P119 I122 L142 T149 F150 I152 H172V90-F117 WeakPolarHBondContact O-CA 3.03Å; P92-F117 HydrophobicContact CB-CB 3.75Å; P92-F117 HydrophobicContact CB-CD1 4.14Å; P92-F117 HydrophobicContact CB-CG 4.25Å; P92-F117 HydrophobicContact CG-CB 4.39Å; V114-F117 HydrophobicContact CB-CE1 4.4Å; V114-F117 HydrophobicContact CG1-CD1 3.94Å; V114-F117 HydrophobicContact CG1-CE1 3.95Å; V114-F117 WeakPolarHBondContact O-CE1 3.4Å; T115-F117 VanDerWaalsContact C-N 3.27Å; T115-F117 PolarHBondContact O-N 3.34Å; F117-P119 WeakPolarHBondContact CD2-O 3.23Å; F117-I122 HydrophobicContact CD1-CD1 3.94Å; F117-I122 HydrophobicContact CD2-CB 4.47Å; F117-I122 HydrophobicContact CD2-CD1 3.86Å; F117-I122 HydrophobicContact CE1-CD1 3.78Å; F117-I122 HydrophobicContact CE2-CB 3.83Å; F117-I122 HydrophobicContact CE2-CD1 3.72Å; F117-I122 HydrophobicContact CE2-CG1 4.39Å; F117-I122 HydrophobicContact CE2-CG2 3.86Å; F117-I122 HydrophobicContact CG-CD1 3.98Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.67Å; F117-I122 HydrophobicContact CZ-CG2 3.77Å; F117-L142 HydrophobicContact CE2-CD1 4.11Å; F117-L142 HydrophobicContact CZ-CD1 3.63Å; F117-T149 CarbonylContact O-C 3.55Å; F117-T149 WeakPolarHBondContact O-CA 3.43Å; F117-F150 VanDerWaalsContact CD1-O 3.23Å; F117-F150 WeakPolarHBondContact CD1-O 2.99Å; F117-F150 HydrophobicContact CD2-CB 4.17Å; F117-F150 HydrophobicContact CE1-CB 4.3Å; F117-F150 WeakPolarHBondContact CE1-O 3.48Å; F117-F150 HydrophobicContact CE2-CB 3.76Å; F117-F150 HydrophobicContact CZ-CB 3.83Å; F117-F150 PolarHBondContact N-O 3.15Å; F117-F150 PolarHBondContact O-N 2.95Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.1Å; F117-H172 AromaticContact CD2-CD2 3.89Å; F117-H172 AromaticContact CD2-NE2 3.71Å
118Y98.1Very high96.4Very high37 Ų3736.3 Ų36.315%0.14519%0.185CC..BIsolated β-bridgetrans-153.5136.8171.4-175.8-81.9000110.7T85 R88 R89 V90 W148 F150 H172T85-Y118 PolarHBondContact O-OH 3.45Å; R88-Y118 HydrophobicContact CB-CD1 3.86Å; R88-Y118 HydrophobicContact CB-CE1 3.75Å; R88-Y118 HydrophobicContact CG-CD1 3.72Å; R88-Y118 HydrophobicContact CG-CE1 4.06Å; R88-Y118 HydrophobicContact CG-CG 4.43Å; R88-Y118 VanDerWaalsContact O-CD1 3.26Å; R88-Y118 WeakPolarHBondContact O-CD1 3.44Å; R88-Y118 WeakPolarHBondContact O-CE1 3.46Å; R89-Y118 CarbonylContact C-O 3.56Å; R89-Y118 WeakPolarHBondContact CA-O 3.37Å; V90-Y118 PolarHBondContact N-O 2.79Å; V90-Y118 PolarHBondContact O-N 3.44Å; V90-Y118 VanDerWaalsContact O-N 3.13Å; Y118-W148 WeakPolarHBondContact CB-O 3.45Å; Y118-W148 WeakPolarHBondContact CD2-O 3.39Å; Y118-W148 HydrophobicContact CE2-CE3 4.14Å; Y118-F150 HydrophobicContact CD2-CD2 4.08Å; Y118-F150 AromaticContact CD2-CE2 3.63Å; Y118-F150 HydrophobicContact CD2-CE2 3.63Å; Y118-F150 AromaticContact CE2-CE2 3.93Å; Y118-F150 HydrophobicContact CE2-CE2 3.93Å; Y118-H172 VanDerWaalsContact C-CE1 3.43Å; Y118-H172 PolarHBondContact O-CE1 3.35Å
119P97.4Very high97.2Very high25 Ų2537.6 Ų37.616%0.16219%0.192CC..SBendcis-82.1-177.38.436.6-41000114R89 F117 Q121 H172R89-P119 VanDerWaalsContact NH1-CD 3.25Å; F117-P119 WeakPolarHBondContact CD2-O 3.23Å; P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 PolarHBondContact O-N 3.47Å; P119-H172 PolarHBondContact O-NE2 2.87Å
120A97.4Very high97.4Very high35 Ų3542.1 Ų42.129%0.28922%0.217SC..SBendtrans-58-29.9179.800000115.5I122 L142 F150A120-I122 PolarHBondContact O-N 3.1Å; A120-L142 HydrophobicContact CB-CD2 3.4Å; A120-L142 VanDerWaalsContact CB-CD2 3.4Å; A120-F150 HydrophobicContact CB-CD1 4.24Å; A120-F150 HydrophobicContact CB-CD2 4.1Å; A120-F150 HydrophobicContact CB-CE1 3.94Å; A120-F150 HydrophobicContact CB-CE2 3.8Å; A120-F150 HydrophobicContact CB-CG 4.31Å; A120-F150 HydrophobicContact CB-CZ 3.72Å
121Q96.8Very high97.5Very high145 Ų14549 Ų4968%0.67825%0.249SC*.  trans-70118.1-176.7179.8-166.5-1.900109.9P119 H172 P173P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 PolarHBondContact O-N 3.47Å; Q121-H172 PolarHBondContact O-CD2 3.34Å; Q121-P173 WeakPolarHBondContact O-CD 3.42Å
122I98.4Very high97.6Very high35 Ų3553 Ų5318%0.17927%0.266CS..  trans-145.9153.6179.1-164.3160.4000110V114 F117 A120 V124 I152 V170 H172V114-I122 HydrophobicContact CG1-CD1 3.5Å; V114-I122 VanDerWaalsContact CG1-CD1 3.5Å; F117-I122 HydrophobicContact CD1-CD1 3.94Å; F117-I122 HydrophobicContact CD2-CB 4.47Å; F117-I122 HydrophobicContact CD2-CD1 3.86Å; F117-I122 HydrophobicContact CE1-CD1 3.78Å; F117-I122 HydrophobicContact CE2-CB 3.83Å; F117-I122 HydrophobicContact CE2-CD1 3.72Å; F117-I122 HydrophobicContact CE2-CG1 4.39Å; F117-I122 HydrophobicContact CE2-CG2 3.86Å; F117-I122 HydrophobicContact CG-CD1 3.98Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.67Å; F117-I122 HydrophobicContact CZ-CG2 3.77Å; A120-I122 PolarHBondContact O-N 3.1Å; I122-V124 HydrophobicContact CD1-CG2 4.33Å; I122-V124 HydrophobicContact CG1-CG2 4.08Å; I122-V124 HydrophobicContact CG2-CG2 4.49Å; I122-I152 HydrophobicContact CG2-CG2 4.23Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.11Å; I122-H172 HydrophobicContact CD1-CB 4.35Å; I122-H172 HydrophobicContact CG1-CB 4.19Å
123K98.5Very high97.5Very high92 Ų9255.5 Ų55.540%0.428%0.278SS..EExtended strand (participates in β ladder)trans-126.6126171.6176.3-177.6176.2-133.40108.5Q125 V170 E171K123-Q125 HydrophobicContact CG-CG 4.41Å; K123-V170 WeakPolarHBondContact O-CA 3.49Å; K123-E171 HydrophobicContact CB-CB 4.19Å; K123-E171 PolarHBondContact N-O 3.29Å; K123-E171 IonicContact NZ-OE1 3.68Å; K123-E171 PolarHBondContact NZ-OE1 3.17Å; K123-E171 IonicContact NZ-OE2 2.95Å; K123-E171 PolarHBondContact O-N 3.21Å
124V98.6Very high97.4Very high26 Ų2659 Ų5916%0.15830%0.299CS..EExtended strand (participates in β ladder)trans-130.3125.5-176.4-177.30000107.6V114 I122 I152 V154 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.27Å; V114-V124 HydrophobicContact CG2-CG2 4.03Å; I122-V124 HydrophobicContact CD1-CG2 4.33Å; I122-V124 HydrophobicContact CG1-CG2 4.08Å; I122-V124 HydrophobicContact CG2-CG2 4.49Å; V124-I152 HydrophobicContact CG2-CG2 4.3Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.83Å; V124-V154 HydrophobicContact CG1-CG1 4.3Å; V124-V154 HydrophobicContact CG1-CG2 3.57Å; V124-V154 HydrophobicContact CG2-CG2 4.34Å; V124-H169 WeakPolarHBondContact CA-O 3.18Å; V124-V170 HydrophobicContact CG1-CG2 4.22Å; V124-V170 HydrophobicContact CG2-CG1 4.43Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å
125Q98.5Very high97.2Very high31 Ų3164.4 Ų64.415%0.14533%0.332CS..EExtended strand (participates in β ladder)trans-132.2146.8-176-68174.1-76.400110.1K123 F127 E132 H169K123-Q125 HydrophobicContact CG-CG 4.41Å; Q125-F127 HydrophobicContact CB-CD2 4.41Å; Q125-F127 HydrophobicContact CB-CE2 3.75Å; Q125-E132 PolarHBondContact NE2-OE1 2.91Å; Q125-E132 PolarHBondContact NE2-OE2 2.85Å; Q125-H169 HydrophobicContact CB-CB 4.49Å; Q125-H169 PolarHBondContact N-O 3.42Å; Q125-H169 PolarHBondContact O-N 3.47Å
126W98.3Very high96.8Very high1 Ų164.6 Ų64.60%0.00434%0.339CS..EExtended strand (participates in β ladder)trans-99143.9172.2-83.9108.2000110.4I96 L110 C112 E132 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.84Å; I96-W126 HydrophobicContact CD1-CZ3 3.85Å; I96-W126 HydrophobicContact CG1-CH2 3.98Å; I96-W126 HydrophobicContact CG1-CZ3 4.49Å; I96-W126 HydrophobicContact CG2-CH2 3.82Å; L110-W126 HydrophobicContact CB-CH2 3.79Å; L110-W126 HydrophobicContact CB-CZ2 4.01Å; L110-W126 HydrophobicContact CD1-CH2 4.41Å; L110-W126 HydrophobicContact CD1-CZ3 4.43Å; C112-W126 HydrophobicContact CB-CH2 4.09Å; C112-W126 HydrophobicContact CB-CZ2 3.49Å; C112-W126 VanDerWaalsContact CB-CZ2 3.49Å; W126-E132 WeakPolarHBondContact O-CA 3.48Å; W126-E133 HydrophobicContact CB-CB 4.27Å; W126-E133 PolarHBondContact O-N 2.84Å; W126-V137 HydrophobicContact CB-CG2 4.26Å; W126-V137 HydrophobicContact CG-CG2 4.48Å; W126-V154 PolarHBondContact NE1-O 3.21Å; W126-V154 VanDerWaalsContact NE1-O 3.08Å; W126-L156 HydrophobicContact CB-CD2 4.2Å; W126-L156 HydrophobicContact CD2-CB 3.92Å; W126-L156 HydrophobicContact CD2-CD2 4.03Å; W126-L156 HydrophobicContact CE3-CD2 4.11Å; W126-L156 HydrophobicContact CG-CB 3.9Å; W126-L156 HydrophobicContact CG-CD2 4.1Å; W126-L156 HydrophobicContact CG-CG 4.46Å; W126-L156 HydrophobicContact CZ2-CB 4.36Å; W126-T167 CarbonylContact C-O 3.57Å; W126-C168 HydrophobicContact CE3-CB 4.34Å; W126-C168 HydrophobicContact CH2-CB 4.24Å; W126-C168 HydrophobicContact CZ3-CB 4.11Å
127F97.9Very high96.7Very high41 Ų4163.6 Ų63.618%0.1834%0.335CS..EExtended strand (participates in β ladder)trans-129.5147171.8-70.1-103.4000109.3Q125 Q131 E132 Y166 T167 H169Q125-F127 HydrophobicContact CB-CD2 4.41Å; Q125-F127 HydrophobicContact CB-CE2 3.75Å; F127-Q131 CarbonylContact C-O 3.58Å; F127-Q131 WeakPolarHBondContact CA-O 3.31Å; F127-E132 HydrophobicContact CD1-CB 4.1Å; F127-E132 HydrophobicContact CE1-CB 3.69Å; F127-E132 HydrophobicContact CE1-CG 4.36Å; F127-E132 HydrophobicContact CZ-CB 4Å; F127-E132 HydrophobicContact CZ-CG 4.17Å; F127-Y166 WeakPolarHBondContact O-CA 3.31Å; F127-T167 PolarHBondContact N-O 3.35Å; F127-T167 PolarHBondContact O-N 3.26Å; F127-H169 HydrophobicContact CD2-CB 3.91Å; F127-H169 HydrophobicContact CE2-CB 3.72Å; F127-H169 AromaticContact CE2-ND1 3.66Å
128R96.2Very high96.6Very high59 Ų5967.7 Ų67.722%0.22336%0.36CS..EExtended strand (participates in β ladder)trans-127.2121.2168.3179.3-174.5177.3176.93.7108D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.25Å; R128-D130 PolarHBondContact O-N 3.31Å; R128-Q131 PolarHBondContact N-O 3.41Å; R128-Q131 PolarHBondContact O-N 2.92Å; R128-E133 HydrophobicContact CB-CG 3.56Å; R128-D164 IonicContact CZ-OD1 3.38Å; R128-D164 IonicContact CZ-OD2 3.34Å; R128-D164 VanDerWaalsContact NE-CG 3.33Å; R128-D164 IonicContact NE-OD1 3.41Å; R128-D164 PolarHBondContact NE-OD1 3.16Å; R128-D164 IonicContact NE-OD2 2.72Å; R128-D164 PolarHBondContact NE-OD2 3.03Å; R128-D164 IonicContact NH2-OD1 2.95Å; R128-D164 PolarHBondContact NH2-OD1 3.19Å; R128-D164 IonicContact NH2-OD2 2.73Å; R128-D164 PolarHBondContact NH2-OD2 3.29Å; R128-V165 WeakPolarHBondContact CA-O 3.1Å; R128-Y166 HydrophobicContact CB-CD1 4.17Å; R128-Y166 HydrophobicContact CB-CE1 4.12Å; R128-Y166 HydrophobicContact CG-CD1 4.23Å; R128-Y166 HydrophobicContact CG-CE1 3.86Å
129N95.1Very high96.5Very high76 Ų7669.3 Ų69.341%0.40638%0.376SS..THydrogen-bonded Turntrans49.248.3-178.8-52.5-36.7000112Q131 D164 V165N129-Q131 PolarHBondContact O-N 3.37Å; N129-Q131 VanDerWaalsContact O-N 3.17Å; N129-D164 PolarHBondContact ND2-OD1 2.92Å; N129-V165 PolarHBondContact N-O 3.01Å; N129-V165 PolarHBondContact OD1-N 3.05Å
130D94Very high96.5Very high146 Ų14669.8 Ų69.878%0.78138%0.379SS*.THydrogen-bonded Turntrans64.18.6-177.6-56-47.3000116.7R128R128-D130 VanDerWaalsContact C-N 3.25Å; R128-D130 PolarHBondContact O-N 3.31Å
131Q96.5Very high96.5Very high145 Ų14573.5 Ų73.568%0.67840%0.4SS*.EExtended strand (participates in β ladder)trans-103.9131.8173.1-61.9-170.4-4.400110.6F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.58Å; F127-Q131 WeakPolarHBondContact CA-O 3.31Å; R128-Q131 PolarHBondContact N-O 3.41Å; R128-Q131 PolarHBondContact O-N 2.92Å; N129-Q131 PolarHBondContact O-N 3.37Å; N129-Q131 VanDerWaalsContact O-N 3.17Å; Q131-E133 PolarHBondContact O-N 2.79Å
132E97.4Very high96.5Very high100 Ų10069.9 Ų69.947%0.46739%0.385SS..EExtended strand (participates in β ladder)trans-64.8125.6179.7-173.1177.9172.100110.6Q125 W126 F127 T134Q125-E132 PolarHBondContact NE2-OE1 2.91Å; Q125-E132 PolarHBondContact NE2-OE2 2.85Å; W126-E132 WeakPolarHBondContact O-CA 3.48Å; F127-E132 HydrophobicContact CD1-CB 4.1Å; F127-E132 HydrophobicContact CE1-CB 3.69Å; F127-E132 HydrophobicContact CE1-CG 4.36Å; F127-E132 HydrophobicContact CZ-CB 4Å; F127-E132 HydrophobicContact CZ-CG 4.17Å; E132-T134 HydrophobicContact CG-CG2 4.27Å
133E95.9Very high96.5Very high54 Ų5471.2 Ų71.225%0.25239%0.392SS..EExtended strand (participates in β ladder)trans-100.5122.3176.4-71.8-68.1-179.900109.8W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.27Å; W126-E133 PolarHBondContact O-N 2.84Å; R128-E133 HydrophobicContact CB-CG 3.56Å; Q131-E133 PolarHBondContact O-N 2.79Å; E133-V137 WeakPolarHBondContact O-CG2 3.35Å; E133-L156 HydrophobicContact CB-CD1 4.22Å
134T96.3Very high96.5Very high98 Ų9875.3 Ų75.360%0.60141%0.405SS*.  trans-119.3-20.2177.155.50000112.4E132E132-T134 HydrophobicContact CG-CG2 4.27Å
135T94.4Very high96.4Very high113 Ų11376.7 Ų76.769%0.69341%0.411SS*.THydrogen-bonded Turntrans-78.2133.4177.9-59.10000109.3V137T135-V137 PolarHBondContact O-N 3.46Å
136G91.1Very high96.3Very high29 Ų2978.4 Ų78.430%0.29944%0.437SS..THydrogen-bonded Turntrans747.4-178.400000114.3E157G136-E157 PolarHBondContact O-N 2.98Å
137V96.2Very high96.2Very high47 Ų4782.7 Ų82.729%0.28546%0.46SS..EExtended strand (participates in β ladder)trans-85.2126.7174.9179.60000110.6W126 E133 T135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.26Å; W126-V137 HydrophobicContact CG-CG2 4.48Å; E133-V137 WeakPolarHBondContact O-CG2 3.35Å; T135-V137 PolarHBondContact O-N 3.46Å; V137-V154 HydrophobicContact CG1-CG1 3.65Å; V137-M155 CarbonylContact C-O 3.54Å; V137-M155 VanDerWaalsContact CA-O 3.26Å; V137-M155 WeakPolarHBondContact CA-O 3.3Å; V137-L156 HydrophobicContact CG2-CD1 3.68Å
138V95.5Very high96.1Very high87 Ų8787.4 Ų87.453%0.52748%0.477SS..EExtended strand (participates in β ladder)trans-133135.9177.2-177.50000109.4M155V138-M155 HydrophobicContact CB-CE 4.3Å; V138-M155 HydrophobicContact CG1-CE 4.1Å; V138-M155 PolarHBondContact N-O 3.32Å; V138-M155 PolarHBondContact O-N 3.23Å
139S96.4Very high96.2Very high71 Ų7185.1 Ų85.150%0.49747%0.469SS..EExtended strand (participates in β ladder)trans-116.2150.4175.961.50000112.4L153S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.43Å
140T96.3Very high96.3Very high34 Ų3482 Ų8221%0.20945%0.452CS..PPolyproline II helixtrans-70.4158.6165.161.50000110L153 M155T140-L153 HydrophobicContact CG2-CB 3.87Å; T140-L153 HydrophobicContact CG2-CD1 4.27Å; T140-L153 HydrophobicContact CG2-CG 4.29Å; T140-L153 PolarHBondContact N-O 2.94Å; T140-L153 PolarHBondContact OG1-N 3.09Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å; T140-M155 HydrophobicContact CG2-CE 4.38Å
141P97.6Very high96.5Very high113 Ų11377.8 Ų77.873%0.73443%0.428SS*.PPolyproline II helixtrans-52.6152.2157.8-21.833.4000110.2I143P141-I143 PolarHBondContact O-N 3.24Å
142L97.6Very high96.6Very high70 Ų7071.9 Ų71.937%0.36640%0.401SS..PPolyproline II helixtrans-63.2124.7172.7-17473.6000109.6F117 A120 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.11Å; F117-L142 HydrophobicContact CZ-CD1 3.63Å; A120-L142 HydrophobicContact CB-CD2 3.4Å; A120-L142 VanDerWaalsContact CB-CD2 3.4Å; L142-F150 HydrophobicContact CD1-CB 3.99Å; L142-F150 HydrophobicContact CD1-CD1 4.41Å; L142-F150 HydrophobicContact CD2-CD1 3.6Å; L142-F150 HydrophobicContact CD2-CE1 4.01Å; L142-F150 HydrophobicContact CD2-CG 4.18Å; L142-F150 HydrophobicContact CG-CB 4.32Å; L142-F150 HydrophobicContact CG-CD1 3.83Å; L142-F150 HydrophobicContact CG-CG 4.39Å; L142-I152 HydrophobicContact CD1-CB 4.28Å
143I98Very high96.6Very high63 Ų6369.8 Ų69.832%0.32339%0.392SS..EExtended strand (participates in β ladder)trans-97.6132.9-178.1-60.7162.9000108.6P141 F150 Q151P141-I143 PolarHBondContact O-N 3.24Å; I143-F150 VanDerWaalsContact O-CA 3.24Å; I143-F150 WeakPolarHBondContact O-CA 3.44Å; I143-Q151 HydrophobicContact CB-CG 3.58Å; I143-Q151 HydrophobicContact CD1-CG 4.08Å; I143-Q151 HydrophobicContact CG1-CG 4.39Å; I143-Q151 HydrophobicContact CG2-CG 3.83Å; I143-Q151 PolarHBondContact N-O 2.72Å; I143-Q151 PolarHBondContact O-N 2.63Å
144R97.9Very high96.7Very high177 Ų17767.5 Ų67.567%0.66838%0.382SS*.EExtended strand (participates in β ladder)trans-99.8120.4173.8-177.6-174.2-66.2-94.10.5109F150R144-F150 HydrophobicContact CB-CD1 4.18Å; R144-F150 HydrophobicContact CB-CE1 3.99Å; R144-F150 HydrophobicContact CG-CE1 4.07Å
145N97.1Very high96.7Very high56 Ų5664.8 Ų64.830%0.29936%0.363SS..  trans-78.6-20.2-173.4-67-17.5000113.6D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.28Å; N145-D147 WeakPolarHBondContact CB-OD1 3.23Å; N145-T149 PolarHBondContact N-O 3.4Å; N145-T149 VanDerWaalsContact N-O 3.12Å; N145-T149 PolarHBondContact ND2-OG1 3.39Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.1Å; N145-Q151 PolarHBondContact OD1-OE1 3.41Å
146G96.2Very high96.8Very high67 Ų6759.5 Ų59.569%0.69133%0.331SS*.SBendtrans91.8-3.2-179.100000114.3
147D96.4Very high96.9Very high90 Ų9064.2 Ų64.248%0.48135%0.345SS..SBendtrans-112.822.8179.867.1-8.4000112.9N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.28Å; N145-D147 WeakPolarHBondContact CB-OD1 3.23Å; D147-T149 VanDerWaalsContact C-N 3.29Å; D147-T149 WeakPolarHBondContact OD1-CB 3.49Å; D147-T149 PolarHBondContact OD1-N 3.14Å; D147-T149 PolarHBondContact OD1-OG1 3.25Å
148W95.4Very high96.4Very high141 Ų14162.4 Ų62.453%0.53433%0.333SS..SBendtrans68.121-172.9-6076.1000115.3T85 Y118T85-W148 HydrophobicContact CG2-CH2 3.76Å; T85-W148 HydrophobicContact CG2-CZ3 3.75Å; Y118-W148 WeakPolarHBondContact CB-O 3.45Å; Y118-W148 WeakPolarHBondContact CD2-O 3.39Å; Y118-W148 HydrophobicContact CE2-CE3 4.14Å
149T98.1Very high96Very high11 Ų1162.9 Ų62.97%0.06734%0.337CS..  trans-117.6164167.370.90000112.1F117 N145 D147F117-T149 CarbonylContact O-C 3.55Å; F117-T149 WeakPolarHBondContact O-CA 3.43Å; N145-T149 PolarHBondContact N-O 3.4Å; N145-T149 VanDerWaalsContact N-O 3.12Å; N145-T149 PolarHBondContact ND2-OG1 3.39Å; D147-T149 VanDerWaalsContact C-N 3.29Å; D147-T149 WeakPolarHBondContact OD1-CB 3.49Å; D147-T149 PolarHBondContact OD1-N 3.14Å; D147-T149 PolarHBondContact OD1-OG1 3.25Å
150F98.6Very high95.3Very high9 Ų962.7 Ų62.74%0.03933%0.334CS..EExtended strand (participates in β ladder)trans-124.6161.3175.7-63.6-88.9000110.6D116 F117 Y118 A120 L142 I143 R144D116-F150 PolarHBondContact N-O 3.37Å; D116-F150 VanDerWaalsContact N-O 3.11Å; F117-F150 VanDerWaalsContact CD1-O 3.23Å; F117-F150 WeakPolarHBondContact CD1-O 2.99Å; F117-F150 HydrophobicContact CD2-CB 4.17Å; F117-F150 HydrophobicContact CE1-CB 4.3Å; F117-F150 WeakPolarHBondContact CE1-O 3.48Å; F117-F150 HydrophobicContact CE2-CB 3.76Å; F117-F150 HydrophobicContact CZ-CB 3.83Å; F117-F150 PolarHBondContact N-O 3.15Å; F117-F150 PolarHBondContact O-N 2.95Å; Y118-F150 HydrophobicContact CD2-CD2 4.08Å; Y118-F150 AromaticContact CD2-CE2 3.63Å; Y118-F150 HydrophobicContact CD2-CE2 3.63Å; Y118-F150 AromaticContact CE2-CE2 3.93Å; Y118-F150 HydrophobicContact CE2-CE2 3.93Å; A120-F150 HydrophobicContact CB-CD1 4.24Å; A120-F150 HydrophobicContact CB-CD2 4.1Å; A120-F150 HydrophobicContact CB-CE1 3.94Å; A120-F150 HydrophobicContact CB-CE2 3.8Å; A120-F150 HydrophobicContact CB-CG 4.31Å; A120-F150 HydrophobicContact CB-CZ 3.72Å; L142-F150 HydrophobicContact CD1-CB 3.99Å; L142-F150 HydrophobicContact CD1-CD1 4.41Å; L142-F150 HydrophobicContact CD2-CD1 3.6Å; L142-F150 HydrophobicContact CD2-CE1 4.01Å; L142-F150 HydrophobicContact CD2-CG 4.18Å; L142-F150 HydrophobicContact CG-CB 4.32Å; L142-F150 HydrophobicContact CG-CD1 3.83Å; L142-F150 HydrophobicContact CG-CG 4.39Å; I143-F150 VanDerWaalsContact O-CA 3.24Å; I143-F150 WeakPolarHBondContact O-CA 3.44Å; R144-F150 HydrophobicContact CB-CD1 4.18Å; R144-F150 HydrophobicContact CB-CE1 3.99Å; R144-F150 HydrophobicContact CG-CE1 4.07Å
151Q98.4Very high94.9Very high59 Ų5967.3 Ų67.328%0.27635%0.353SS..EExtended strand (participates in β ladder)trans-143.3153.3170.565.5-175.135.500111.2V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.54Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.5Å; T115-Q151 HydrophobicContact CG2-CB 4.11Å; I143-Q151 HydrophobicContact CB-CG 3.58Å; I143-Q151 HydrophobicContact CD1-CG 4.08Å; I143-Q151 HydrophobicContact CG1-CG 4.39Å; I143-Q151 HydrophobicContact CG2-CG 3.83Å; I143-Q151 PolarHBondContact N-O 2.72Å; I143-Q151 PolarHBondContact O-N 2.63Å; N145-Q151 WeakPolarHBondContact OD1-CG 3.1Å; N145-Q151 PolarHBondContact OD1-OE1 3.41Å
152I98.5Very high94.4Very high21 Ų2174.4 Ų74.411%0.10837%0.365CS..EExtended strand (participates in β ladder)trans-146.4142.3174.4-170.1169.2000109.4V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.96Å; V114-I152 PolarHBondContact N-O 2.62Å; V114-I152 PolarHBondContact O-N 3.29Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.1Å; I122-I152 HydrophobicContact CG2-CG2 4.23Å; V124-I152 HydrophobicContact CG2-CG2 4.3Å; L142-I152 HydrophobicContact CD1-CB 4.28Å; I152-V154 HydrophobicContact CD1-CG2 4.45Å; I152-V154 HydrophobicContact CG1-CG2 4.32Å
153L97.9Very high94Very high55 Ų5574.3 Ų74.329%0.28838%0.381SS..EExtended strand (participates in β ladder)trans-108.8128.3171.3-52.8178.5000108.5V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.21Å; V111-L153 HydrophobicContact CG1-CD2 4.38Å; S113-L153 WeakPolarHBondContact OG-CD2 3.32Å; S139-L153 VanDerWaalsContact CA-O 3.28Å; S139-L153 WeakPolarHBondContact CA-O 3.43Å; T140-L153 HydrophobicContact CG2-CB 3.87Å; T140-L153 HydrophobicContact CG2-CD1 4.27Å; T140-L153 HydrophobicContact CG2-CG 4.29Å; T140-L153 PolarHBondContact N-O 2.94Å; T140-L153 PolarHBondContact OG1-N 3.09Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å
154V97.9Very high93.8Very high6 Ų672.6 Ų72.64%0.03637%0.372CS..EExtended strand (participates in β ladder)trans-118.7113.8174.5-173.60000108.7C112 V124 W126 V137 I152C112-V154 PolarHBondContact N-O 2.59Å; C112-V154 PolarHBondContact O-N 2.97Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.83Å; V124-V154 HydrophobicContact CG1-CG1 4.3Å; V124-V154 HydrophobicContact CG1-CG2 3.57Å; V124-V154 HydrophobicContact CG2-CG2 4.34Å; W126-V154 PolarHBondContact NE1-O 3.21Å; W126-V154 VanDerWaalsContact NE1-O 3.08Å; V137-V154 HydrophobicContact CG1-CG1 3.65Å; I152-V154 HydrophobicContact CD1-CG2 4.45Å; I152-V154 HydrophobicContact CG1-CG2 4.32Å
155M96.1Very high93.6Very high41 Ų4166.4 Ų66.420%0.20235%0.354CS..EExtended strand (participates in β ladder)trans-104.8140.1-171.4-59.3164.5-76.700109.5L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD1-CB 4.02Å; L109-M155 HydrophobicContact CD2-CB 4.01Å; L109-M155 HydrophobicContact CD2-CG 4.13Å; L109-M155 HydrophobicContact CD2-SD 4.07Å; L109-M155 HydrophobicContact CG-CB 4.07Å; L110-M155 CarbonylContact O-C 3.59Å; L110-M155 WeakPolarHBondContact O-CA 3.4Å; V111-M155 HydrophobicContact CB-CG 4.46Å; V111-M155 HydrophobicContact CG1-CG 4.06Å; V111-M155 HydrophobicContact CG2-CG 4.09Å; V137-M155 CarbonylContact C-O 3.54Å; V137-M155 VanDerWaalsContact CA-O 3.26Å; V137-M155 WeakPolarHBondContact CA-O 3.3Å; V138-M155 HydrophobicContact CB-CE 4.3Å; V138-M155 HydrophobicContact CG1-CE 4.1Å; V138-M155 PolarHBondContact N-O 3.32Å; V138-M155 PolarHBondContact O-N 3.23Å; T140-M155 HydrophobicContact CG2-CE 4.38Å
156L95.6Very high93.6Very high3 Ų363.9 Ų63.92%0.01634%0.34CS..EExtended strand (participates in β ladder)trans-120.7120.3175.7172.466.4000109.2L109 L110 W126 E133 V137 M158 Y166L109-L156 WeakPolarHBondContact CA-O 3.25Å; L110-L156 PolarHBondContact N-O 3.14Å; L110-L156 PolarHBondContact O-N 3.03Å; W126-L156 HydrophobicContact CB-CD2 4.2Å; W126-L156 HydrophobicContact CD2-CB 3.92Å; W126-L156 HydrophobicContact CD2-CD2 4.03Å; W126-L156 HydrophobicContact CE3-CD2 4.11Å; W126-L156 HydrophobicContact CG-CB 3.9Å; W126-L156 HydrophobicContact CG-CD2 4.1Å; W126-L156 HydrophobicContact CG-CG 4.46Å; W126-L156 HydrophobicContact CZ2-CB 4.36Å; E133-L156 HydrophobicContact CB-CD1 4.22Å; V137-L156 HydrophobicContact CG2-CD1 3.68Å; L156-M158 HydrophobicContact CG-CB 4.45Å; L156-Y166 HydrophobicContact CD2-CD1 3.65Å; L156-Y166 HydrophobicContact CD2-CE1 3.97Å
157E92.5Very high93.7Very high127 Ų12761.3 Ų61.359%0.59331%0.311SS*.EExtended strand (participates in β ladder)trans-72.9126.1166-169.2173.6-170.700110.1N108 L109 G136N108-E157 CarbonylContact O-C 3.42Å; N108-E157 WeakPolarHBondContact O-CA 3.5Å; L109-E157 HydrophobicContact CD1-CB 4.31Å; G136-E157 PolarHBondContact O-N 2.98Å
158M87.6Confident93.8Very high9 Ų957 Ų574%0.04429%0.288CS..  trans-140.9159-173.564.680.9154.800112.4N108 L110 L156 P160 Y166 W183N108-M158 VanDerWaalsContact CA-O 3.25Å; N108-M158 WeakPolarHBondContact CA-O 3.45Å; N108-M158 WeakPolarHBondContact CB-O 3.28Å; N108-M158 VanDerWaalsContact CG-O 3.26Å; N108-M158 PolarHBondContact O-N 3.35Å; N108-M158 PolarHBondContact OD1-O 2.98Å; L110-M158 HydrophobicContact CD1-CE 4.06Å; L110-M158 HydrophobicContact CD1-CG 4.27Å; L110-M158 HydrophobicContact CD2-CE 3.95Å; L110-M158 HydrophobicContact CG-CE 3.74Å; L110-M158 HydrophobicContact CG-CG 4.1Å; L156-M158 HydrophobicContact CG-CB 4.45Å; M158-P160 HydrophobicContact CE-CB 3.91Å; M158-P160 HydrophobicContact CE-CG 3.94Å; M158-P160 HydrophobicContact SD-CB 3.62Å; M158-P160 WeakPolarHBondContact SD-CD 3.28Å; M158-P160 HydrophobicContact SD-CG 3.59Å; M158-P160 VanDerWaalsContact SD-CG 3.59Å; M158-Y166 HydrophobicContact CB-CE1 3.93Å; M158-Y166 HydrophobicContact CG-CE1 4.49Å; M158-W183 HydrophobicContact CE-CH2 3.65Å; M158-W183 HydrophobicContact CE-CZ3 3.73Å
159T86.8Confident93.9Very high97 Ų9752 Ų5260%0.59527%0.271SS*.  trans-127.895.7170.9-55.50000106.5Q161T159-Q161 PolarHBondContact O-N 3.39Å
160P81.9Confident94Very high67 Ų6751.5 Ų51.544%0.43527%0.267SS..  trans-72.5131.4-162.327-26.6000110.1M158M158-P160 HydrophobicContact CE-CB 3.91Å; M158-P160 HydrophobicContact CE-CG 3.94Å; M158-P160 HydrophobicContact SD-CB 3.62Å; M158-P160 WeakPolarHBondContact SD-CD 3.28Å; M158-P160 HydrophobicContact SD-CG 3.59Å; M158-P160 VanDerWaalsContact SD-CG 3.59Å
161Q86.6Confident94Very high131 Ų13154.5 Ų54.561%0.61228%0.282SS*.  trans-107.4150.4170.3-58.8-173.415.900109.7T159 G163 D164T159-Q161 PolarHBondContact O-N 3.39Å; Q161-G163 PolarHBondContact O-N 3.49Å; Q161-G163 VanDerWaalsContact O-N 3.15Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.42Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.48Å; Q161-D164 PolarHBondContact N-OD2 3.28Å; Q161-D164 WeakPolarHBondContact O-CB 3.48Å; Q161-D164 PolarHBondContact O-N 2.97Å
162R87Confident94Very high263 Ų26352.1 Ų52.199%0.99227%0.271SS*.THydrogen-bonded Turntrans-61.9121.4179.4-172.9179.4-176.2-174.81.1109.6
163G90.1Very high93.9Very high67 Ų6753.6 Ų53.669%0.69128%0.281SS*.THydrogen-bonded Turntrans95.3-1.8-17900000114.5Q161Q161-G163 PolarHBondContact O-N 3.49Å; Q161-G163 VanDerWaalsContact O-N 3.15Å
164D92.6Very high93.9Very high28 Ų2851.9 Ų51.915%0.1527%0.274CS..  trans-63.6140.3165.1-75.6-34.4000110.4R128 N129 Q161 Y166R128-D164 IonicContact CZ-OD1 3.38Å; R128-D164 IonicContact CZ-OD2 3.34Å; R128-D164 VanDerWaalsContact NE-CG 3.33Å; R128-D164 IonicContact NE-OD1 3.41Å; R128-D164 PolarHBondContact NE-OD1 3.16Å; R128-D164 IonicContact NE-OD2 2.72Å; R128-D164 PolarHBondContact NE-OD2 3.03Å; R128-D164 IonicContact NH2-OD1 2.95Å; R128-D164 PolarHBondContact NH2-OD1 3.19Å; R128-D164 IonicContact NH2-OD2 2.73Å; R128-D164 PolarHBondContact NH2-OD2 3.29Å; N129-D164 PolarHBondContact ND2-OD1 2.92Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.42Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.48Å; Q161-D164 PolarHBondContact N-OD2 3.28Å; Q161-D164 WeakPolarHBondContact O-CB 3.48Å; Q161-D164 PolarHBondContact O-N 2.97Å; D164-Y166 HydrophobicContact CB-CD2 4.18Å; D164-Y166 HydrophobicContact CB-CE2 3.48Å; D164-Y166 VanDerWaalsContact CB-CE2 3.48Å; D164-Y166 PolarHBondContact OD2-OH 3.3Å; D164-Y166 VanDerWaalsContact OD2-OH 3.11Å
165V95.6Very high93.9Very high47 Ų4753 Ų5329%0.28528%0.279SS..  trans-119.7122.8170.7179.60000107.8R128 N129 E182R128-V165 WeakPolarHBondContact CA-O 3.1Å; N129-V165 PolarHBondContact N-O 3.01Å; N129-V165 PolarHBondContact OD1-N 3.05Å; V165-E182 HydrophobicContact CG1-CG 3.33Å
166Y96.1Very high94Very high3 Ų360.1 Ų60.11%0.01231%0.313CS..EExtended strand (participates in β ladder)trans-108134.8178.6-66-91.8000110.2L110 F127 R128 L156 M158 D164 E182 W183L110-Y166 HydrophobicContact CD1-CD1 4.05Å; L110-Y166 HydrophobicContact CD1-CD2 3.95Å; L110-Y166 HydrophobicContact CD1-CG 3.6Å; F127-Y166 WeakPolarHBondContact O-CA 3.31Å; R128-Y166 HydrophobicContact CB-CD1 4.17Å; R128-Y166 HydrophobicContact CB-CE1 4.12Å; R128-Y166 HydrophobicContact CG-CD1 4.23Å; R128-Y166 HydrophobicContact CG-CE1 3.86Å; L156-Y166 HydrophobicContact CD2-CD1 3.65Å; L156-Y166 HydrophobicContact CD2-CE1 3.97Å; M158-Y166 HydrophobicContact CB-CE1 3.93Å; M158-Y166 HydrophobicContact CG-CE1 4.49Å; D164-Y166 HydrophobicContact CB-CD2 4.18Å; D164-Y166 HydrophobicContact CB-CE2 3.48Å; D164-Y166 VanDerWaalsContact CB-CE2 3.48Å; D164-Y166 PolarHBondContact OD2-OH 3.3Å; D164-Y166 VanDerWaalsContact OD2-OH 3.11Å; Y166-E182 CarbonylContact O-C 3.49Å; Y166-E182 WeakPolarHBondContact O-CA 3.28Å; Y166-W183 AromaticContact CD2-CE3 3.84Å; Y166-W183 HydrophobicContact CD2-CE3 3.84Å; Y166-W183 AromaticContact CD2-CZ3 3.95Å; Y166-W183 HydrophobicContact CD2-CZ3 3.95Å; Y166-W183 HydrophobicContact CE2-CZ3 4.3Å; Y166-W183 PolarHBondContact N-O 2.97Å; Y166-W183 PolarHBondContact O-N 3.18Å
167T97.9Very high94.1Very high13 Ų1365.8 Ų65.88%0.0834%0.343CS..EExtended strand (participates in β ladder)trans-131.5128.4-172.7-29.30000110.9W126 F127 I180 V181W126-T167 CarbonylContact C-O 3.57Å; F127-T167 PolarHBondContact N-O 3.35Å; F127-T167 PolarHBondContact O-N 3.26Å; T167-I180 HydrophobicContact CG2-CG2 3.18Å; T167-V181 CarbonylContact C-O 3.57Å; T167-V181 VanDerWaalsContact CA-O 3.3Å; T167-V181 WeakPolarHBondContact CA-O 3.45Å; T167-V181 VanDerWaalsContact CG2-O 3.27Å; T167-V181 WeakPolarHBondContact CG2-O 3.41Å
168C98.3Very high94.3Very high0 Ų062.5 Ų62.50%033%0.333CS..EExtended strand (participates in β ladder)trans-96.2119.7169.3-175.20000109.5I96 C112 W126 V181I96-C168 HydrophobicContact CD1-CB 3.71Å; I96-C168 HydrophobicContact CG1-CB 4Å; C112-C168 HydrophobicContact CB-CB 3.65Å; C112-C168 WeakPolarHBondContact CB-SG 3.34Å; C112-C168 WeakPolarHBondContact SG-CB 3.38Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 2.84Å; W126-C168 HydrophobicContact CE3-CB 4.34Å; W126-C168 HydrophobicContact CH2-CB 4.24Å; W126-C168 HydrophobicContact CZ3-CB 4.11Å; C168-V181 PolarHBondContact N-O 2.88Å; C168-V181 PolarHBondContact O-N 2.72Å
169H98.4Very high94.8Very high35 Ų3564.3 Ų64.316%0.16234%0.342CS..EExtended strand (participates in β ladder)trans-106.2120.4-179.5-174.1-167.1000109.5V124 Q125 F127 P178V124-H169 WeakPolarHBondContact CA-O 3.18Å; Q125-H169 HydrophobicContact CB-CB 4.49Å; Q125-H169 PolarHBondContact N-O 3.42Å; Q125-H169 PolarHBondContact O-N 3.47Å; F127-H169 HydrophobicContact CD2-CB 3.91Å; F127-H169 HydrophobicContact CE2-CB 3.72Å; F127-H169 AromaticContact CE2-ND1 3.66Å; H169-P178 WeakPolarHBondContact CD2-CB 3.48Å; H169-P178 WeakPolarHBondContact NE2-CB 3.41Å; H169-P178 VanDerWaalsContact NE2-CG 3.27Å; H169-P178 WeakPolarHBondContact NE2-CG 3.36Å
170V98.8Very high95.3Very high0 Ų065.1 Ų65.10%034%0.341CS..EExtended strand (participates in β ladder)trans-119.9114.4-176.3-178.80000110.3P92 V94 V114 I122 K123 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 3.97Å; V94-V170 HydrophobicContact CG1-CG2 3.97Å; V94-V170 HydrophobicContact CG2-CB 4.11Å; V94-V170 HydrophobicContact CG2-CG1 4.33Å; V94-V170 HydrophobicContact CG2-CG2 3.74Å; V114-V170 HydrophobicContact CG1-CG1 4.05Å; V114-V170 HydrophobicContact CG2-CG2 3.86Å; I122-V170 HydrophobicContact CD1-CG1 3.84Å; I122-V170 HydrophobicContact CG1-CG1 4.11Å; K123-V170 WeakPolarHBondContact O-CA 3.49Å; V124-V170 HydrophobicContact CG1-CG2 4.22Å; V124-V170 HydrophobicContact CG2-CG1 4.43Å; V124-V170 HydrophobicContact CG2-CG2 4.28Å; V170-P178 WeakPolarHBondContact O-CA 3.48Å; V170-I179 HydrophobicContact CB-CB 4.39Å; V170-I179 PolarHBondContact N-O 3.39Å; V170-I179 PolarHBondContact O-N 3.11Å
171E98.7Very high96.1Very high72 Ų7263.7 Ų63.734%0.33633%0.331SS..EExtended strand (participates in β ladder)trans-101.9127.6169.7-65.5174.1-139.100109.3K123 P178K123-E171 HydrophobicContact CB-CB 4.19Å; K123-E171 PolarHBondContact N-O 3.29Å; K123-E171 IonicContact NZ-OE1 3.68Å; K123-E171 PolarHBondContact NZ-OE1 3.17Å; K123-E171 IonicContact NZ-OE2 2.95Å; K123-E171 PolarHBondContact O-N 3.21Å; E171-P178 HydrophobicContact CG-CB 4.15Å; E171-P178 HydrophobicContact CG-CG 4.03Å
172H98.6Very high96.6Very high10 Ų1064 Ų645%0.04633%0.333CS..  trans-147141179-179.3-104.4000110.1V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 3.25Å; V90-H172 VanDerWaalsContact O-CE1 3.25Å; P92-H172 HydrophobicContact CG-CB 4.28Å; F117-H172 AromaticContact CD2-CD2 3.89Å; F117-H172 AromaticContact CD2-NE2 3.71Å; Y118-H172 VanDerWaalsContact C-CE1 3.43Å; Y118-H172 PolarHBondContact O-CE1 3.35Å; P119-H172 PolarHBondContact O-NE2 2.87Å; Q121-H172 PolarHBondContact O-CD2 3.34Å; I122-H172 HydrophobicContact CD1-CB 4.35Å; I122-H172 HydrophobicContact CG1-CB 4.19Å; H172-S174 PolarHBondContact CE1-OG 3.12Å; H172-S174 VanDerWaalsContact ND1-CB 3.31Å; H172-S174 WeakPolarHBondContact ND1-CB 3.19Å; H172-S174 PolarHBondContact ND1-N 3.43Å; H172-S174 PolarHBondContact ND1-OG 3Å; H172-S174 PolarHBondContact O-N 3.44Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.33Å; H172-L175 PolarHBondContact O-N 2.95Å
173P97.5Very high96.8Very high51 Ų5157.7 Ų57.733%0.33131%0.309SS..THydrogen-bonded Turntrans-62.7-8.5-176.4-28.337.5000116.8R89 Q121 L175R89-P173 PolarHBondContact NE-O 3.42Å; R89-P173 VanDerWaalsContact NH1-CB 3.26Å; Q121-P173 WeakPolarHBondContact O-CD 3.42Å; P173-L175 VanDerWaalsContact C-N 3.33Å
174S97.7Very high97.2Very high19 Ų1957.2 Ų57.213%0.13329%0.29CS..THydrogen-bonded Turntrans-80.5-18.2170.970.90000113V90 E91 H172V90-S174 PolarHBondContact O-OG 2.89Å; E91-S174 VanDerWaalsContact CA-OG 3.23Å; E91-S174 WeakPolarHBondContact CA-OG 3.13Å; E91-S174 WeakPolarHBondContact CG-OG 3.35Å; H172-S174 PolarHBondContact CE1-OG 3.12Å; H172-S174 VanDerWaalsContact ND1-CB 3.31Å; H172-S174 WeakPolarHBondContact ND1-CB 3.19Å; H172-S174 PolarHBondContact ND1-N 3.43Å; H172-S174 PolarHBondContact ND1-OG 3Å; H172-S174 PolarHBondContact O-N 3.44Å
175L98Very high97.4Very high29 Ų2958.7 Ų58.715%0.15230%0.297CS..  trans-96139.9-171.6-61.7171.1000110.3E91 P92 H172 P173 N177 I179E91-L175 HydrophobicContact CB-CD2 3.98Å; E91-L175 HydrophobicContact CG-CD2 3.69Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.33Å; H172-L175 PolarHBondContact O-N 2.95Å; P173-L175 VanDerWaalsContact C-N 3.33Å; L175-N177 WeakPolarHBondContact CB-O 3.46Å; L175-I179 HydrophobicContact CD1-CB 4.48Å; L175-I179 HydrophobicContact CD1-CD1 3.93Å; L175-I179 HydrophobicContact CD1-CG1 3.81Å; L175-I179 HydrophobicContact CD2-CD1 3.85Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å
176Q96.9Very high97.5Very high192 Ų19259.4 Ų59.490%0.89730%0.298SS*.SBendtrans-77.8-38.2170-66.2-177.25.700111.8
177N97.7Very high97.6Very high122 Ų12262.7 Ų62.765%0.65232%0.315SS*.SBendtrans-127.8148.6175.7-60.9-65.5000108.6L175L175-N177 WeakPolarHBondContact CB-O 3.46Å
178P97.6Very high97.6Very high58 Ų5865.8 Ų65.838%0.37733%0.329SS..  trans-61.3149.7178.7-20.232.4000112.7H169 V170 E171H169-P178 WeakPolarHBondContact CD2-CB 3.48Å; H169-P178 WeakPolarHBondContact NE2-CB 3.41Å; H169-P178 VanDerWaalsContact NE2-CG 3.27Å; H169-P178 WeakPolarHBondContact NE2-CG 3.36Å; V170-P178 WeakPolarHBondContact O-CA 3.48Å; E171-P178 HydrophobicContact CG-CB 4.15Å; E171-P178 HydrophobicContact CG-CG 4.03Å
179I98.3Very high97.5Very high46 Ų4670.2 Ų70.224%0.23635%0.351CS..EExtended strand (participates in β ladder)trans-84.2132169.8-67.5172.3000108.3P92 V94 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.16Å; V94-I179 HydrophobicContact CB-CG2 3.94Å; V94-I179 HydrophobicContact CG2-CB 4.22Å; V94-I179 HydrophobicContact CG2-CD1 4.12Å; V94-I179 HydrophobicContact CG2-CG2 3.74Å; V170-I179 HydrophobicContact CB-CB 4.39Å; V170-I179 PolarHBondContact N-O 3.39Å; V170-I179 PolarHBondContact O-N 3.11Å; L175-I179 HydrophobicContact CD1-CB 4.48Å; L175-I179 HydrophobicContact CD1-CD1 3.93Å; L175-I179 HydrophobicContact CD1-CG1 3.81Å; L175-I179 HydrophobicContact CD2-CD1 3.85Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å; I179-V181 HydrophobicContact CG2-CG2 3.85Å
180I98Very high97.5Very high115 Ų11572.7 Ų72.759%0.5937%0.365SS*.EExtended strand (participates in β ladder)trans-124.5115.4178.9-58.7179.5000106.8T167T167-I180 HydrophobicContact CG2-CG2 3.18Å
181V98Very high97.4Very high37 Ų3778.3 Ų78.322%0.22439%0.393CS..EExtended strand (participates in β ladder)trans-115.8131176.5-177.10000108.5V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.83Å; V94-V181 HydrophobicContact CG1-CB 4.23Å; V94-V181 HydrophobicContact CG1-CG2 3.61Å; I96-V181 HydrophobicContact CD1-CB 4.04Å; I96-V181 HydrophobicContact CD1-CG1 3.9Å; I96-V181 WeakPolarHBondContact CD1-O 3.07Å; I96-V181 HydrophobicContact CG1-CB 4.29Å; I96-V181 HydrophobicContact CG1-CG1 3.95Å; T167-V181 CarbonylContact C-O 3.57Å; T167-V181 VanDerWaalsContact CA-O 3.3Å; T167-V181 WeakPolarHBondContact CA-O 3.45Å; T167-V181 VanDerWaalsContact CG2-O 3.27Å; T167-V181 WeakPolarHBondContact CG2-O 3.41Å; C168-V181 PolarHBondContact N-O 2.88Å; C168-V181 PolarHBondContact O-N 2.72Å; I179-V181 HydrophobicContact CG2-CG2 3.85Å
182E96.5Very high97.3Very high137 Ų13778.8 Ų78.864%0.6440%0.398SS*.EExtended strand (participates in β ladder)trans-102.6146.7-179.2-169.2177.5119.100110.8V165 Y166V165-E182 HydrophobicContact CG1-CG 3.33Å; Y166-E182 CarbonylContact O-C 3.49Å; Y166-E182 WeakPolarHBondContact O-CA 3.28Å
183W92.4Very high97.2Very high130 Ų13085.1 Ų85.149%0.49243%0.43SS..  trans-130.50170179.190.8000111I96 L110 M158 Y166I96-W183 HydrophobicContact CB-CB 4.18Å; I96-W183 HydrophobicContact CD1-CB 4.18Å; I96-W183 HydrophobicContact CG2-CB 3.6Å; I96-W183 HydrophobicContact CG2-CG 3.89Å; L110-W183 HydrophobicContact CD1-CD2 4.05Å; L110-W183 HydrophobicContact CD1-CE3 3.62Å; L110-W183 HydrophobicContact CD1-CZ3 4.09Å; L110-W183 HydrophobicContact CD2-CD2 3.57Å; L110-W183 HydrophobicContact CD2-CE3 3.85Å; L110-W183 HydrophobicContact CD2-CG 4.03Å; L110-W183 HydrophobicContact CD2-CH2 4.23Å; L110-W183 HydrophobicContact CD2-CZ2 3.99Å; L110-W183 HydrophobicContact CD2-CZ3 4.16Å; L110-W183 HydrophobicContact CG-CD2 4.48Å; L110-W183 HydrophobicContact CG-CE3 4.36Å; M158-W183 HydrophobicContact CE-CH2 3.65Å; M158-W183 HydrophobicContact CE-CZ3 3.73Å; Y166-W183 AromaticContact CD2-CE3 3.84Å; Y166-W183 HydrophobicContact CD2-CE3 3.84Å; Y166-W183 AromaticContact CD2-CZ3 3.95Å; Y166-W183 HydrophobicContact CD2-CZ3 3.95Å; Y166-W183 HydrophobicContact CE2-CZ3 4.3Å; Y166-W183 PolarHBondContact N-O 2.97Å; Y166-W183 PolarHBondContact O-N 3.18Å

Retrieved 183 of 183 residues in 896.5 ms (Link to these results)

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