A0A076N2Z3_HUMAN Loading...

MHC class II antigen

AlphaFold DB (I4EPF7), UniProt , Accession A0A076N2Z3, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB3, 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
1D83Confident96.6Very high196 Ų19697.5 Ų97.5100%1.04849%0.487SS*.  01430-58.9-16000111.2
2F94.6Very high96.7Very high166 Ų16695.4 Ų95.473%0.72847%0.472SS*.  trans-114.5131.1174.3-61.6-74.8000108.5Y27F2-Y27 HydrophobicContact CB-CE2 4.29Å; F2-Y27 HydrophobicContact CD1-CE1 4.38Å; F2-Y27 AromaticContact CD1-CZ 3.72Å; F2-Y27 WeakPolarHBondContact CD1-OH 3.48Å; F2-Y27 WeakPolarHBondContact CE1-OH 3.45Å; F2-Y27 WeakPolarHBondContact CG-OH 3.48Å
3V98.1Very high96.8Very high73 Ų7394.7 Ų94.744%0.44248%0.477SS..  trans-119134.5-177.6-178.80000109.2Q5 N28V3-Q5 HydrophobicContact CG1-CG 4.06Å; V3-N28 PolarHBondContact N-OD1 2.95Å; V3-N28 WeakPolarHBondContact O-CA 3.41Å; V3-N28 PolarHBondContact O-N 3.37Å
4Y97.8Very high96.7Very high121 Ų12196.9 Ų96.948%0.47549%0.491SS..EExtended strand (participates in β ladder)trans-118.3134172.2-165.8-82.5000109.3Y25 Y27 Y32Y4-Y25 HydrophobicContact CE1-CD1 4.48Å; Y4-Y25 VanDerWaalsContact OH-CD1 3.31Å; Y4-Y25 WeakPolarHBondContact OH-CD1 3.39Å; Y4-Y27 HydrophobicContact CD2-CD2 4.13Å; Y4-Y32 AromaticContact CE2-CE1 3.64Å; Y4-Y32 HydrophobicContact CE2-CE1 3.64Å; Y4-Y32 AromaticContact CZ-CE1 3.92Å; Y4-Y32 PolarHBondContact OH-OH 2.63Å
5Q98.6Very high96.5Very high71 Ų7192.5 Ų92.533%0.33248%0.479SS..EExtended strand (participates in β ladder)trans-131.4141.2179-56.2169.96500110.4V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 4.06Å; Q5-I26 HydrophobicContact CB-CB 4.19Å; Q5-I26 PolarHBondContact N-O 3.02Å; Q5-I26 PolarHBondContact O-N 3.06Å; Q5-N28 PolarHBondContact NE2-O 2.82Å; Q5-N28 VanDerWaalsContact NE2-O 3.12Å
6F98.3Very high96.5Very high109 Ų10989.4 Ų89.448%0.47847%0.466SS..EExtended strand (participates in β ladder)trans-117.6135.7166.7170.9-99.6000108.9T23 R24 Y25F6-T23 HydrophobicContact CE2-CG2 4.3Å; F6-T23 HydrophobicContact CZ-CG2 4.13Å; F6-R24 WeakPolarHBondContact CA-O 2.87Å; F6-Y25 AromaticContact CD2-CD1 3.8Å; F6-Y25 HydrophobicContact CD2-CD1 3.8Å; F6-Y25 AromaticContact CD2-CE1 3.47Å; F6-Y25 HydrophobicContact CD2-CE1 3.47Å; F6-Y25 VanDerWaalsContact CD2-CE1 3.47Å; F6-Y25 HydrophobicContact CD2-CE2 4.3Å; F6-Y25 HydrophobicContact CD2-CG 4.38Å; F6-Y25 AromaticContact CD2-CZ 3.76Å; F6-Y25 HydrophobicContact CE2-CD1 4.48Å; F6-Y25 AromaticContact CE2-CE1 3.82Å; F6-Y25 HydrophobicContact CE2-CE1 3.82Å; F6-Y25 HydrophobicContact CE2-CE2 4.11Å; F6-Y25 AromaticContact CE2-CZ 3.61Å
7K98.6Very high96.5Very high89 Ų8992.9 Ų92.939%0.38748%0.479SS..EExtended strand (participates in β ladder)trans-127.5117.1175-57.7-172.5178.9-174.40110.3M9 T23 R24 I26K7-M9 HydrophobicContact CB-CG 4.13Å; K7-M9 HydrophobicContact CB-SD 4.07Å; K7-M9 HydrophobicContact CD-SD 4.5Å; K7-T23 CarbonylContact O-C 3.56Å; K7-T23 VanDerWaalsContact O-CA 3.28Å; K7-T23 WeakPolarHBondContact O-CA 3.22Å; K7-R24 HydrophobicContact CB-CB 4.32Å; K7-R24 PolarHBondContact N-O 3.41Å; K7-R24 PolarHBondContact O-N 3.13Å; K7-I26 HydrophobicContact CD-CD1 3.99Å; K7-I26 HydrophobicContact CG-CD1 4.27Å
8G98.3Very high96.5Very high48 Ų4896.4 Ų96.450%0.49549%0.485SS..EExtended strand (participates in β ladder)trans-93.595.5167.800000110
9M98.6Very high96.6Very high69 Ų6991.8 Ų91.834%0.3446%0.463SS..EExtended strand (participates in β ladder)trans-96.8134.1-174.4-54.9-69.7-67.800110.4K7 Y11 L21 V22K7-M9 HydrophobicContact CB-CG 4.13Å; K7-M9 HydrophobicContact CB-SD 4.07Å; K7-M9 HydrophobicContact CD-SD 4.5Å; M9-Y11 HydrophobicContact CB-CD2 4.48Å; M9-Y11 HydrophobicContact CB-CE2 3.61Å; M9-L21 CarbonylContact O-C 3.52Å; M9-L21 WeakPolarHBondContact O-CA 3.03Å; M9-V22 HydrophobicContact CB-CB 4.41Å; M9-V22 WeakPolarHBondContact CB-O 3.43Å; M9-V22 PolarHBondContact N-O 3.31Å; M9-V22 PolarHBondContact O-N 2.94Å
10C98.6Very high96.7Very high40 Ų4091.6 Ų91.627%0.2746%0.456SS..EExtended strand (participates in β ladder)trans-119.5125.3172.3-60.10000109.3F12 R20 C74C10-F12 HydrophobicContact CB-CD2 4.43Å; C10-F12 HydrophobicContact CB-CE2 3.48Å; C10-F12 VanDerWaalsContact CB-CE2 3.48Å; C10-F12 HydrophobicContact CB-CZ 3.57Å; C10-R20 WeakPolarHBondContact CA-O 3.16Å; C10-C74 HydrophobicContact CB-CB 3.57Å; C10-C74 WeakPolarHBondContact CB-SG 3.48Å; C10-C74 WeakPolarHBondContact SG-CA 3.47Å; C10-C74 WeakPolarHBondContact SG-CB 3.45Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.74Å
11Y98.4Very high96.8Very high91 Ų9187.3 Ų87.336%0.35744%0.435SS..EExtended strand (participates in β ladder)trans-110.8128.2177.6-56.3-91.7000109.1M9 V19 R20 V22M9-Y11 HydrophobicContact CB-CD2 4.48Å; M9-Y11 HydrophobicContact CB-CE2 3.61Å; Y11-V19 WeakPolarHBondContact O-CA 3.46Å; Y11-R20 PolarHBondContact N-O 2.72Å; Y11-R20 PolarHBondContact O-N 3.5Å; Y11-V22 HydrophobicContact CD2-CG2 4.23Å; Y11-V22 HydrophobicContact CE2-CB 4.1Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å
12F98Very high97.6Very high72 Ų7278.1 Ų78.132%0.31639%0.385SS..EExtended strand (participates in β ladder)trans-118130-174.8-58.8-85.5000109.6C10 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.43Å; C10-F12 HydrophobicContact CB-CE2 3.48Å; C10-F12 VanDerWaalsContact CB-CE2 3.48Å; C10-F12 HydrophobicContact CB-CZ 3.57Å; F12-V19 HydrophobicContact CD1-CB 4.49Å; F12-V19 HydrophobicContact CD1-CG1 3.96Å; F12-V19 HydrophobicContact CD1-CG2 3.84Å; F12-V19 HydrophobicContact CE1-CG1 3.73Å; F12-V19 HydrophobicContact CE1-CG2 4.14Å; F12-V19 HydrophobicContact CZ-CG1 4.47Å; F12-C74 HydrophobicContact CE1-CB 4.19Å; F12-C74 HydrophobicContact CZ-CB 3.95Å; F12-C74 WeakPolarHBondContact CZ-O 3.33Å; F12-Y78 HydrophobicContact CB-CD2 4.23Å; F12-Y78 HydrophobicContact CB-CE2 3.94Å; F12-Y78 AromaticContact CD1-CD2 3.33Å; F12-Y78 HydrophobicContact CD1-CD2 3.33Å; F12-Y78 AromaticContact CD1-CE2 3.87Å; F12-Y78 HydrophobicContact CD1-CE2 3.87Å; F12-Y78 AromaticContact CD1-CG 3.9Å; F12-Y78 HydrophobicContact CD1-CG 3.9Å; F12-Y78 AromaticContact CD2-CD2 3.83Å; F12-Y78 HydrophobicContact CD2-CD2 3.83Å; F12-Y78 HydrophobicContact CD2-CE2 4.24Å; F12-Y78 AromaticContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CE2 4.46Å; F12-Y78 AromaticContact CE1-CG 3.76Å; F12-Y78 HydrophobicContact CE1-CG 3.76Å; F12-Y78 AromaticContact CE2-CD2 3.96Å; F12-Y78 HydrophobicContact CE2-CD2 3.96Å; F12-Y78 AromaticContact CG-CD2 3.52Å; F12-Y78 HydrophobicContact CG-CD2 3.52Å; F12-Y78 AromaticContact CG-CE2 3.75Å; F12-Y78 HydrophobicContact CG-CE2 3.75Å; F12-Y78 HydrophobicContact CG-CG 4.5Å; F12-Y78 AromaticContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CG 4.24Å
13T97.4Very high97.7Very high86 Ų8670.2 Ų70.253%0.52835%0.351SS..EExtended strand (participates in β ladder)trans-129.4133174.5-51.90000108.9R18T13-R18 PolarHBondContact N-O 2.91Å; T13-R18 PolarHBondContact O-N 2.87Å
14N95.6Very high97.8Very high126 Ų12670 Ų7067%0.67434%0.342SS*.THydrogen-bonded Turntrans49.759.5-174.6-160.124.1000112.4T16 E17N14-T16 PolarHBondContact O-N 2.75Å; N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 PolarHBondContact ND2-OE2 2.85Å; N14-E17 WeakPolarHBondContact O-CB 3.32Å; N14-E17 PolarHBondContact O-N 3.25Å
15G93.7Very high97.8Very high30 Ų3066 Ų6631%0.30933%0.326SS..THydrogen-bonded Turntrans68.4-122-172.900000111.7Y78G15-Y78 WeakPolarHBondContact CA-OH 3.21Å
16T96.6Very high97.8Very high44 Ų4463.3 Ų63.327%0.2731%0.314SS..THydrogen-bonded Turntrans-104.815.3174.960.40000112.7N14 R75 Y78N14-T16 PolarHBondContact O-N 2.75Å; T16-R75 PolarHBondContact O-NH1 2.53Å; T16-Y78 HydrophobicContact CG2-CD1 3.2Å; T16-Y78 HydrophobicContact CG2-CE1 3.59Å; T16-Y78 HydrophobicContact CG2-CG 3.77Å
17E95.6Very high97.8Very high149 Ų14962 Ų6270%0.69631%0.307SS*.THydrogen-bonded Turntrans-62-50178.3-172.9-178.7171.800110.7N14N14-E17 HydrophobicContact CB-CB 4.29Å; N14-E17 PolarHBondContact ND2-OE2 2.85Å; N14-E17 WeakPolarHBondContact O-CB 3.32Å; N14-E17 PolarHBondContact O-N 3.25Å
18R97.6Very high97.8Very high155 Ų15560.4 Ų60.459%0.58530%0.302SS*.EExtended strand (participates in β ladder)trans-117.3121.5171.9-175.5177.8-178.6179.70.8110T13 D38T13-R18 PolarHBondContact N-O 2.91Å; T13-R18 PolarHBondContact O-N 2.87Å; R18-D38 IonicContact NH2-OD2 3.37Å
19V98.4Very high97.7Very high10 Ų1069.6 Ų69.66%0.06132%0.322CS..EExtended strand (participates in β ladder)trans-125.7135.5176.6-172.40000108.3Y11 F12 L70 C74 R75Y11-V19 WeakPolarHBondContact O-CA 3.46Å; F12-V19 HydrophobicContact CD1-CB 4.49Å; F12-V19 HydrophobicContact CD1-CG1 3.96Å; F12-V19 HydrophobicContact CD1-CG2 3.84Å; F12-V19 HydrophobicContact CE1-CG1 3.73Å; F12-V19 HydrophobicContact CE1-CG2 4.14Å; F12-V19 HydrophobicContact CZ-CG1 4.47Å; V19-L70 HydrophobicContact CB-CD1 4.07Å; V19-L70 HydrophobicContact CG1-CD1 3.73Å; V19-C74 HydrophobicContact CG1-CB 3.74Å; V19-R75 HydrophobicContact CG2-CG 4.16Å; V19-R75 VanDerWaalsContact CG2-NH1 3.31Å
20R98.6Very high97.7Very high87 Ų8770.4 Ų70.433%0.32833%0.325SS..EExtended strand (participates in β ladder)trans-127.9125.3174.8179.8-179.5171-1650.4109.9C10 Y11 V22 D36 S37 D38C10-R20 WeakPolarHBondContact CA-O 3.16Å; Y11-R20 PolarHBondContact N-O 2.72Å; Y11-R20 PolarHBondContact O-N 3.5Å; R20-V22 HydrophobicContact CG-CG2 4.09Å; R20-D36 IonicContact CZ-OD1 3.64Å; R20-D36 IonicContact CZ-OD2 2.84Å; R20-D36 IonicContact NE-OD1 3.84Å; R20-D36 PolarHBondContact NE-OD1 3.48Å; R20-D36 IonicContact NE-OD2 3.86Å; R20-D36 PolarHBondContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 2.82Å; R20-D36 IonicContact NH2-OD2 3.74Å; R20-D36 PolarHBondContact NH2-OD2 3.24Å; R20-S37 WeakPolarHBondContact CA-OG 3.13Å; R20-D38 WeakPolarHBondContact CD-OD2 3.04Å; R20-D38 IonicContact NE-OD2 3.84Å
21L98.8Very high97.7Very high2 Ų269.8 Ų69.81%0.0132%0.318CS..EExtended strand (participates in β ladder)trans-95.5132.4172.3172.873.5000108.9M9 T23 F35 S37 T66 E69 L70 C74M9-L21 CarbonylContact O-C 3.52Å; M9-L21 WeakPolarHBondContact O-CA 3.03Å; L21-T23 HydrophobicContact CD1-CG2 4.47Å; L21-F35 HydrophobicContact CD2-CE1 4.44Å; L21-S37 PolarHBondContact N-OG 3.38Å; L21-S37 PolarHBondContact O-N 2.88Å; L21-S37 PolarHBondContact O-OG 3.33Å; L21-T66 WeakPolarHBondContact CD2-O 3.17Å; L21-E69 HydrophobicContact CD2-CB 3.55Å; L21-L70 HydrophobicContact CB-CB 4.49Å; L21-L70 HydrophobicContact CB-CD1 3.82Å; L21-C74 VanDerWaalsContact CD1-SG 3.51Å
22V98.8Very high97.7Very high2 Ų266.1 Ų66.11%0.01230%0.304CS..EExtended strand (participates in β ladder)trans-133114.3170.5-174.80000109.3M9 Y11 R20 R24 F35M9-V22 HydrophobicContact CB-CB 4.41Å; M9-V22 WeakPolarHBondContact CB-O 3.43Å; M9-V22 PolarHBondContact N-O 3.31Å; M9-V22 PolarHBondContact O-N 2.94Å; Y11-V22 HydrophobicContact CD2-CG2 4.23Å; Y11-V22 HydrophobicContact CE2-CB 4.1Å; Y11-V22 HydrophobicContact CE2-CG2 3.82Å; R20-V22 HydrophobicContact CG-CG2 4.09Å; V22-R24 HydrophobicContact CG1-CG 3.92Å; V22-F35 CarbonylContact C-O 3.5Å; V22-F35 VanDerWaalsContact CA-O 3.25Å; V22-F35 WeakPolarHBondContact CA-O 3.27Å
23T98.6Very high97.7Very high1 Ų162.7 Ų62.71%0.00629%0.289CS..EExtended strand (participates in β ladder)trans-92137.3168.474.10000109.4F6 K7 L21 R34 F35 T66F6-T23 HydrophobicContact CE2-CG2 4.3Å; F6-T23 HydrophobicContact CZ-CG2 4.13Å; K7-T23 CarbonylContact O-C 3.56Å; K7-T23 VanDerWaalsContact O-CA 3.28Å; K7-T23 WeakPolarHBondContact O-CA 3.22Å; L21-T23 HydrophobicContact CD1-CG2 4.47Å; T23-R34 CarbonylContact O-C 3.55Å; T23-R34 WeakPolarHBondContact O-CA 3.34Å; T23-R34 WeakPolarHBondContact O-CB 3.48Å; T23-F35 PolarHBondContact N-O 3.1Å; T23-F35 PolarHBondContact O-N 2.91Å; T23-F35 VanDerWaalsContact OG1-CB 3.26Å; T23-F35 WeakPolarHBondContact OG1-CB 3.24Å; T23-F35 PolarHBondContact OG1-N 3.06Å; T23-T66 HydrophobicContact CG2-CG2 4.33Å
24R98.7Very high97.8Very high69 Ų6961.7 Ų61.726%0.2628%0.275SS..EExtended strand (participates in β ladder)trans-129.2129.8-178.6-56.4-174.9176.3-146.511.8110.4F6 K7 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 2.87Å; K7-R24 HydrophobicContact CB-CB 4.32Å; K7-R24 PolarHBondContact N-O 3.41Å; K7-R24 PolarHBondContact O-N 3.13Å; V22-R24 HydrophobicContact CG1-CG 3.92Å; R24-I26 HydrophobicContact CB-CD1 4.36Å; R24-I26 HydrophobicContact CB-CG1 4.36Å; R24-E31 HydrophobicContact CB-CG 4.18Å; R24-E31 WeakPolarHBondContact CD-OE2 3.4Å; R24-E31 WeakPolarHBondContact CG-OE1 3.33Å; R24-E31 IonicContact CZ-OE2 3.36Å; R24-E31 IonicContact NE-OE1 3.79Å; R24-E31 IonicContact NE-OE2 3.72Å; R24-E31 IonicContact NH1-OE2 3.71Å; R24-E31 PolarHBondContact NH1-OE2 2.85Å
25Y98.6Very high98Very high36 Ų3655.8 Ų55.814%0.14124%0.243CC..EExtended strand (participates in β ladder)trans-108.7121.5174.5-61-92.5000108.7Y4 F6 E31 Y32 A33 Y42 W56Y4-Y25 HydrophobicContact CE1-CD1 4.48Å; Y4-Y25 VanDerWaalsContact OH-CD1 3.31Å; Y4-Y25 WeakPolarHBondContact OH-CD1 3.39Å; F6-Y25 AromaticContact CD2-CD1 3.8Å; F6-Y25 HydrophobicContact CD2-CD1 3.8Å; F6-Y25 AromaticContact CD2-CE1 3.47Å; F6-Y25 HydrophobicContact CD2-CE1 3.47Å; F6-Y25 VanDerWaalsContact CD2-CE1 3.47Å; F6-Y25 HydrophobicContact CD2-CE2 4.3Å; F6-Y25 HydrophobicContact CD2-CG 4.38Å; F6-Y25 AromaticContact CD2-CZ 3.76Å; F6-Y25 HydrophobicContact CE2-CD1 4.48Å; F6-Y25 AromaticContact CE2-CE1 3.82Å; F6-Y25 HydrophobicContact CE2-CE1 3.82Å; F6-Y25 HydrophobicContact CE2-CE2 4.11Å; F6-Y25 AromaticContact CE2-CZ 3.61Å; Y25-E31 CarbonylContact O-C 3.57Å; Y25-E31 WeakPolarHBondContact O-CA 3.4Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.49Å; Y25-Y32 PolarHBondContact O-N 2.67Å; Y25-A33 HydrophobicContact CD2-CB 4.48Å; Y25-A33 PolarHBondContact N-O 3.37Å; Y25-Y42 HydrophobicContact CE2-CD1 4.37Å; Y25-Y42 AromaticContact CE2-CE1 3.92Å; Y25-Y42 HydrophobicContact CE2-CE1 3.92Å; Y25-W56 AromaticContact CD1-CH2 3.77Å; Y25-W56 HydrophobicContact CD1-CH2 3.77Å; Y25-W56 HydrophobicContact CD1-CZ2 4.45Å; Y25-W56 AromaticContact CD2-CH2 3.69Å; Y25-W56 HydrophobicContact CD2-CH2 3.69Å; Y25-W56 AromaticContact CD2-CZ3 3.63Å; Y25-W56 HydrophobicContact CD2-CZ3 3.63Å; Y25-W56 AromaticContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CZ2 4.15Å; Y25-W56 HydrophobicContact CE1-CZ3 4.44Å; Y25-W56 HydrophobicContact CE2-CE3 4.35Å; Y25-W56 AromaticContact CE2-CH2 3.7Å; Y25-W56 HydrophobicContact CE2-CH2 3.7Å; Y25-W56 AromaticContact CE2-CZ3 3.55Å; Y25-W56 HydrophobicContact CE2-CZ3 3.55Å; Y25-W56 AromaticContact CG-CH2 3.71Å; Y25-W56 HydrophobicContact CG-CH2 3.71Å; Y25-W56 HydrophobicContact CG-CZ3 4.12Å; Y25-W56 AromaticContact CZ-CH2 3.71Å; Y25-W56 AromaticContact CZ-CZ3 3.96Å
26I98.8Very high98.2Very high15 Ų1555 Ų558%0.07723%0.232CC..EExtended strand (participates in β ladder)trans-129.8122.4-167.6-54.2165.2000108.9Q5 K7 R24 E30 E31Q5-I26 HydrophobicContact CB-CB 4.19Å; Q5-I26 PolarHBondContact N-O 3.02Å; Q5-I26 PolarHBondContact O-N 3.06Å; K7-I26 HydrophobicContact CD-CD1 3.99Å; K7-I26 HydrophobicContact CG-CD1 4.27Å; R24-I26 HydrophobicContact CB-CD1 4.36Å; R24-I26 HydrophobicContact CB-CG1 4.36Å; I26-E30 CarbonylContact C-O 3.57Å; I26-E30 WeakPolarHBondContact CA-O 3.3Å; I26-E31 HydrophobicContact CG1-CB 3.97Å; I26-E31 HydrophobicContact CG1-CG 4.07Å
27Y98.3Very high98.3Very high82 Ų8254.2 Ų54.232%0.32223%0.229SC..EExtended strand (participates in β ladder)trans-104.1121.8171.1-174.9-111.5000109.3F2 Y4 R29 E30F2-Y27 HydrophobicContact CB-CE2 4.29Å; F2-Y27 HydrophobicContact CD1-CE1 4.38Å; F2-Y27 AromaticContact CD1-CZ 3.72Å; F2-Y27 WeakPolarHBondContact CD1-OH 3.48Å; F2-Y27 WeakPolarHBondContact CE1-OH 3.45Å; F2-Y27 WeakPolarHBondContact CG-OH 3.48Å; Y4-Y27 HydrophobicContact CD2-CD2 4.13Å; Y27-R29 PolarHBondContact O-N 2.91Å; Y27-E30 PolarHBondContact N-O 3.03Å; Y27-E30 PolarHBondContact O-N 2.96Å
28N97.4Very high98.4Very high55 Ų5551.5 Ų51.529%0.29422%0.219SC..THydrogen-bonded Turntrans53.2-96.9-165.6-59.9-44.6000111.4V3 Q5V3-N28 PolarHBondContact N-OD1 2.95Å; V3-N28 WeakPolarHBondContact O-CA 3.41Å; V3-N28 PolarHBondContact O-N 3.37Å; Q5-N28 PolarHBondContact NE2-O 2.82Å; Q5-N28 VanDerWaalsContact NE2-O 3.12Å
29R97.3Very high98.5Very high241 Ų24147.1 Ų47.191%0.90921%0.209SC*.THydrogen-bonded Turntrans-123.95176.4-61.3-177.867.4-178.50.8112.6Y27Y27-R29 PolarHBondContact O-N 2.91Å
30E98.2Very high98.4Very high85 Ų8547.2 Ų47.240%0.39721%0.213SC..EExtended strand (participates in β ladder)trans-98.8109.9-179.1-171.7178.9159.700109.3I26 Y27 Y32 T46I26-E30 CarbonylContact C-O 3.57Å; I26-E30 WeakPolarHBondContact CA-O 3.3Å; Y27-E30 PolarHBondContact N-O 3.03Å; Y27-E30 PolarHBondContact O-N 2.96Å; E30-Y32 PolarHBondContact O-N 3.32Å; E30-T46 HydrophobicContact CG-CG2 3.7Å; E30-T46 WeakPolarHBondContact OE1-CB 3.27Å; E30-T46 VanDerWaalsContact OE1-CG2 3.22Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.4Å; E30-T46 PolarHBondContact OE1-OG1 3.01Å
31E98.6Very high98.4Very high27 Ų2745.2 Ų45.213%0.12621%0.21CC..EExtended strand (participates in β ladder)trans-72.7110169.7-175-175.2162.200108.4R24 Y25 I26 R34 V45 T46R24-E31 HydrophobicContact CB-CG 4.18Å; R24-E31 WeakPolarHBondContact CD-OE2 3.4Å; R24-E31 WeakPolarHBondContact CG-OE1 3.33Å; R24-E31 IonicContact CZ-OE2 3.36Å; R24-E31 IonicContact NE-OE1 3.79Å; R24-E31 IonicContact NE-OE2 3.72Å; R24-E31 IonicContact NH1-OE2 3.71Å; R24-E31 PolarHBondContact NH1-OE2 2.85Å; Y25-E31 CarbonylContact O-C 3.57Å; Y25-E31 WeakPolarHBondContact O-CA 3.4Å; I26-E31 HydrophobicContact CG1-CB 3.97Å; I26-E31 HydrophobicContact CG1-CG 4.07Å; E31-R34 WeakPolarHBondContact OE1-CB 3.31Å; E31-R34 IonicContact OE1-CZ 3.91Å; E31-R34 IonicContact OE1-NE 3.4Å; E31-R34 PolarHBondContact OE1-NE 3.42Å; E31-R34 IonicContact OE1-NH2 2.75Å; E31-R34 PolarHBondContact OE1-NH2 3.12Å; E31-R34 IonicContact OE2-CZ 3.81Å; E31-R34 IonicContact OE2-NH2 2.91Å; E31-R34 PolarHBondContact OE2-NH2 2.89Å; E31-V45 HydrophobicContact CG-CG2 4.45Å; E31-V45 VanDerWaalsContact O-CB 3.27Å; E31-V45 WeakPolarHBondContact O-CB 3.3Å; E31-V45 VanDerWaalsContact O-CG1 3.3Å; E31-V45 WeakPolarHBondContact O-CG1 3.24Å; E31-T46 WeakPolarHBondContact O-CG2 3.28Å
32Y98.6Very high98.4Very high15 Ų1545.5 Ų45.56%0.05921%0.211CC..EExtended strand (participates in β ladder)trans-99.9-27.2-170.374-97.8000112.7Y4 Y25 E30 V45 T46 G49 D52Y4-Y32 AromaticContact CE2-CE1 3.64Å; Y4-Y32 HydrophobicContact CE2-CE1 3.64Å; Y4-Y32 AromaticContact CZ-CE1 3.92Å; Y4-Y32 PolarHBondContact OH-OH 2.63Å; Y25-Y32 WeakPolarHBondContact O-CD1 3.49Å; Y25-Y32 PolarHBondContact O-N 2.67Å; E30-Y32 PolarHBondContact O-N 3.32Å; Y32-V45 PolarHBondContact O-N 2.65Å; Y32-T46 PolarHBondContact O-N 2.94Å; Y32-G49 WeakPolarHBondContact O-CA 3.45Å; Y32-D52 HydrophobicContact CE2-CB 4.16Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.47Å; Y32-D52 VanDerWaalsContact CZ-OD2 3.32Å; Y32-D52 PolarHBondContact OH-OD2 3.04Å
33A98.7Very high98.4Very high0 Ų052.7 Ų52.70%024%0.238CC..EExtended strand (participates in β ladder)trans-146.5152.2176.400000111.5Y25 R43 W56Y25-A33 HydrophobicContact CD2-CB 4.48Å; Y25-A33 PolarHBondContact N-O 3.37Å; A33-R43 WeakPolarHBondContact CA-O 3.38Å; A33-W56 HydrophobicContact CB-CZ3 3.91Å
34R98.7Very high98.4Very high65 Ų6554.7 Ų54.725%0.24526%0.255CS..EExtended strand (participates in β ladder)trans-147154.9175.766.3171.959.4165.94.7113T23 E31 Y42 R43 V45T23-R34 CarbonylContact O-C 3.55Å; T23-R34 WeakPolarHBondContact O-CA 3.34Å; T23-R34 WeakPolarHBondContact O-CB 3.48Å; E31-R34 WeakPolarHBondContact OE1-CB 3.31Å; E31-R34 IonicContact OE1-CZ 3.91Å; E31-R34 IonicContact OE1-NE 3.4Å; E31-R34 PolarHBondContact OE1-NE 3.42Å; E31-R34 IonicContact OE1-NH2 2.75Å; E31-R34 PolarHBondContact OE1-NH2 3.12Å; E31-R34 IonicContact OE2-CZ 3.81Å; E31-R34 IonicContact OE2-NH2 2.91Å; E31-R34 PolarHBondContact OE2-NH2 2.89Å; R34-Y42 CarbonylContact O-C 3.5Å; R34-Y42 VanDerWaalsContact O-CA 3.27Å; R34-Y42 WeakPolarHBondContact O-CA 3.38Å; R34-R43 PolarHBondContact N-O 2.81Å; R34-R43 PolarHBondContact O-N 2.95Å; R34-V45 HydrophobicContact CB-CG2 4.31Å; R34-V45 HydrophobicContact CG-CG2 3.76Å
35F98.8Very high98.4Very high1 Ų154.7 Ų54.70%0.00426%0.262CS..EExtended strand (participates in β ladder)trans-106.4140.7156.7179.8-88000108.7L21 V22 T23 G40 Y42 L63 T66 R67L21-F35 HydrophobicContact CD2-CE1 4.44Å; V22-F35 CarbonylContact C-O 3.5Å; V22-F35 VanDerWaalsContact CA-O 3.25Å; V22-F35 WeakPolarHBondContact CA-O 3.27Å; T23-F35 PolarHBondContact N-O 3.1Å; T23-F35 PolarHBondContact O-N 2.91Å; T23-F35 VanDerWaalsContact OG1-CB 3.26Å; T23-F35 WeakPolarHBondContact OG1-CB 3.24Å; T23-F35 PolarHBondContact OG1-N 3.06Å; F35-G40 WeakPolarHBondContact CE2-O 3.15Å; F35-Y42 HydrophobicContact CB-CD1 3.69Å; F35-Y42 HydrophobicContact CB-CE1 3.65Å; F35-Y42 HydrophobicContact CB-CG 4.3Å; F35-Y42 HydrophobicContact CD2-CD2 4.2Å; F35-Y42 HydrophobicContact CD2-CE2 4.22Å; F35-Y42 HydrophobicContact CD2-CG 4.36Å; F35-Y42 HydrophobicContact CG-CE1 4.5Å; F35-L63 HydrophobicContact CD2-CD1 4.25Å; F35-L63 HydrophobicContact CE2-CD1 3.78Å; F35-T66 HydrophobicContact CB-CG2 4.01Å; F35-T66 HydrophobicContact CD1-CG2 3.57Å; F35-T66 HydrophobicContact CD2-CG2 3.83Å; F35-T66 HydrophobicContact CE1-CG2 3.9Å; F35-T66 HydrophobicContact CE2-CG2 4.14Å; F35-T66 HydrophobicContact CG-CG2 3.54Å; F35-T66 HydrophobicContact CZ-CG2 4.17Å; F35-R67 HydrophobicContact CE2-CG 4.2Å; F35-R67 HydrophobicContact CZ-CG 3.72Å
36D98.8Very high98.4Very high14 Ų1454.4 Ų54.48%0.07526%0.264CS..EExtended strand (participates in β ladder)trans-130.4124175.2-164.6-36.3000108.5R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.64Å; R20-D36 IonicContact CZ-OD2 2.84Å; R20-D36 IonicContact NE-OD1 3.84Å; R20-D36 PolarHBondContact NE-OD1 3.48Å; R20-D36 IonicContact NE-OD2 3.86Å; R20-D36 PolarHBondContact NE-OD2 3.45Å; R20-D36 IonicContact NH2-OD1 2.82Å; R20-D36 IonicContact NH2-OD2 3.74Å; R20-D36 PolarHBondContact NH2-OD2 3.24Å; D36-D38 PolarHBondContact O-N 3Å; D36-D38 PolarHBondContact OD1-N 3.35Å; D36-V39 HydrophobicContact CB-CB 4.18Å; D36-V39 HydrophobicContact CB-CG2 3.98Å; D36-V39 CarbonylContact O-C 3.6Å; D36-V39 WeakPolarHBondContact O-CA 3.5Å; D36-V39 PolarHBondContact O-N 3.17Å; D36-G40 PolarHBondContact O-N 2.83Å
37S98.6Very high98.4Very high28 Ų2859.5 Ų59.520%0.19630%0.298CS..THydrogen-bonded Turntrans-61.5-29.1-176.859.70000113R20 L21 V39R20-S37 WeakPolarHBondContact CA-OG 3.13Å; L21-S37 PolarHBondContact N-OG 3.38Å; L21-S37 PolarHBondContact O-N 2.88Å; L21-S37 PolarHBondContact O-OG 3.33Å; S37-V39 PolarHBondContact O-N 2.82Å
38D98.3Very high98.3Very high91 Ų9160.3 Ų60.349%0.48731%0.308SS..THydrogen-bonded Turntrans-70.4-19.2176.8-69.82.2000111.5R18 R20 D36R18-D38 IonicContact NH2-OD2 3.37Å; R20-D38 WeakPolarHBondContact CD-OD2 3.04Å; R20-D38 IonicContact NE-OD2 3.84Å; D36-D38 PolarHBondContact O-N 3Å; D36-D38 PolarHBondContact OD1-N 3.35Å
39V98.4Very high98.4Very high63 Ų6357.7 Ų57.738%0.38229%0.294SS..THydrogen-bonded Turntrans-101.5-35177.6-179.10000111.6D36 S37 V41D36-V39 HydrophobicContact CB-CB 4.18Å; D36-V39 HydrophobicContact CB-CG2 3.98Å; D36-V39 CarbonylContact O-C 3.6Å; D36-V39 WeakPolarHBondContact O-CA 3.5Å; D36-V39 PolarHBondContact O-N 3.17Å; S37-V39 PolarHBondContact O-N 2.82Å; V39-V41 VanDerWaalsContact C-N 3.34Å; V39-V41 HydrophobicContact CG1-CG2 3.86Å; V39-V41 PolarHBondContact O-N 2.8Å
40G98.2Very high98.4Very high13 Ų1348.5 Ų48.513%0.13427%0.265CS..  trans77.48.7175.400000115.6F35 D36 R67F35-G40 WeakPolarHBondContact CE2-O 3.15Å; D36-G40 PolarHBondContact O-N 2.83Å; G40-R67 VanDerWaalsContact O-CZ 3.27Å; G40-R67 PolarHBondContact O-NE 3.29Å; G40-R67 PolarHBondContact O-NH2 2.03Å
41V98.5Very high98.4Very high45 Ų4548.5 Ų48.527%0.27327%0.273SS..SBendtrans-143.4160.5176.2-65.40000111.9V39 N57 L63V39-V41 VanDerWaalsContact C-N 3.34Å; V39-V41 HydrophobicContact CG1-CG2 3.86Å; V39-V41 PolarHBondContact O-N 2.8Å; V41-N57 WeakPolarHBondContact CB-OD1 3.48Å; V41-L63 HydrophobicContact CB-CD1 4.47Å; V41-L63 HydrophobicContact CG1-CD1 4.31Å; V41-L63 HydrophobicContact CG1-CD2 4.24Å
42Y98.8Very high98.4Very high7 Ų749.8 Ų49.83%0.02728%0.28CS..EExtended strand (participates in β ladder)trans-71140.4170.6-66.2-87.8000110.5Y25 R34 F35 W56 N57 V62 L63 T66Y25-Y42 HydrophobicContact CE2-CD1 4.37Å; Y25-Y42 AromaticContact CE2-CE1 3.92Å; Y25-Y42 HydrophobicContact CE2-CE1 3.92Å; R34-Y42 CarbonylContact O-C 3.5Å; R34-Y42 VanDerWaalsContact O-CA 3.27Å; R34-Y42 WeakPolarHBondContact O-CA 3.38Å; F35-Y42 HydrophobicContact CB-CD1 3.69Å; F35-Y42 HydrophobicContact CB-CE1 3.65Å; F35-Y42 HydrophobicContact CB-CG 4.3Å; F35-Y42 HydrophobicContact CD2-CD2 4.2Å; F35-Y42 HydrophobicContact CD2-CE2 4.22Å; F35-Y42 HydrophobicContact CD2-CG 4.36Å; F35-Y42 HydrophobicContact CG-CE1 4.5Å; Y42-W56 HydrophobicContact CD1-CD2 4.34Å; Y42-W56 AromaticContact CD1-CE3 3.43Å; Y42-W56 HydrophobicContact CD1-CE3 3.43Å; Y42-W56 VanDerWaalsContact CD1-CE3 3.43Å; Y42-W56 AromaticContact CD1-CZ3 3.98Å; Y42-W56 HydrophobicContact CD1-CZ3 3.98Å; Y42-W56 HydrophobicContact CD2-CB 3.58Å; Y42-W56 HydrophobicContact CD2-CE3 4.46Å; Y42-W56 HydrophobicContact CE1-CD2 4.38Å; Y42-W56 AromaticContact CE1-CE3 3.77Å; Y42-W56 HydrophobicContact CE1-CE3 3.77Å; Y42-W56 HydrophobicContact CE1-CZ3 4.28Å; Y42-W56 HydrophobicContact CE2-CB 3.74Å; Y42-W56 HydrophobicContact CE2-CG 4.49Å; Y42-W56 HydrophobicContact CG-CB 4.02Å; Y42-W56 AromaticContact CG-CE3 3.8Å; Y42-W56 HydrophobicContact CG-CE3 3.8Å; Y42-N57 PolarHBondContact N-OD1 2.67Å; Y42-N57 PolarHBondContact O-ND2 3.23Å; Y42-V62 HydrophobicContact CE2-CG1 4.2Å; Y42-L63 HydrophobicContact CD2-CD1 4.19Å; Y42-L63 HydrophobicContact CE2-CD1 4.32Å; Y42-T66 PolarHBondContact OH-OG1 3.34Å
43R98.6Very high98.4Very high153 Ų15349.3 Ų49.358%0.57728%0.28SS*.EExtended strand (participates in β ladder)trans-130.5138.4172.9-68.8-165.3176.81803.4110.5A33 R34A33-R43 WeakPolarHBondContact CA-O 3.38Å; R34-R43 PolarHBondContact N-O 2.81Å; R34-R43 PolarHBondContact O-N 2.95Å
44A98.4Very high98.4Very high44 Ų4456 Ų5636%0.36431%0.311SS..EExtended strand (participates in β ladder)trans-64.2135162.900000109.4P50 A53A44-P50 HydrophobicContact CB-CG 3.94Å; A44-A53 HydrophobicContact CB-CB 4.44Å
45V98.4Very high98.4Very high68 Ų6859.4 Ų59.441%0.41233%0.325SS..SBendtrans-101.1-32.7174.6179.30000109.8E31 Y32 R34E31-V45 HydrophobicContact CG-CG2 4.45Å; E31-V45 VanDerWaalsContact O-CB 3.27Å; E31-V45 WeakPolarHBondContact O-CB 3.3Å; E31-V45 VanDerWaalsContact O-CG1 3.3Å; E31-V45 WeakPolarHBondContact O-CG1 3.24Å; Y32-V45 PolarHBondContact O-N 2.65Å; R34-V45 HydrophobicContact CB-CG2 4.31Å; R34-V45 HydrophobicContact CG-CG2 3.76Å
46T98.4Very high98.4Very high30 Ų3061.1 Ų61.118%0.18433%0.331CS..SBendtrans-131.6171.4174.977.50000111.1E30 E31 Y32 L48 G49 P50E30-T46 HydrophobicContact CG-CG2 3.7Å; E30-T46 WeakPolarHBondContact OE1-CB 3.27Å; E30-T46 VanDerWaalsContact OE1-CG2 3.22Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.4Å; E30-T46 PolarHBondContact OE1-OG1 3.01Å; E31-T46 WeakPolarHBondContact O-CG2 3.28Å; Y32-T46 PolarHBondContact O-N 2.94Å; T46-L48 PolarHBondContact O-N 2.9Å; T46-G49 PolarHBondContact O-N 2.82Å; T46-P50 WeakPolarHBondContact O-CD 3.24Å
47P98.2Very high98.4Very high123 Ų12362.8 Ų62.880%0.79934%0.34SS*.THydrogen-bonded Turntrans-60.7-14.2-179.2-25.836.4000115.6P50P47-P50 VanDerWaalsContact C-CD 3.49Å; P47-P50 WeakPolarHBondContact O-CD 3.47Å
48L97.4Very high98.3Very high99 Ų9965.1 Ų65.152%0.51836%0.357SS..THydrogen-bonded Turntrans-75.4-25.4173.9-72.9171000112.8T46 P50T46-L48 PolarHBondContact O-N 2.9Å; L48-P50 VanDerWaalsContact C-CD 3.48Å
49G98.1Very high98.3Very high0 Ų064.3 Ų64.30%035%0.35CS..SBendtrans-84.6-16.7-172.900000120.1Y32 T46 D52 A53Y32-G49 WeakPolarHBondContact O-CA 3.45Å; T46-G49 PolarHBondContact O-N 2.82Å; G49-D52 PolarHBondContact O-N 3.36Å; G49-A53 WeakPolarHBondContact O-CB 3.26Å; G49-A53 PolarHBondContact O-N 2.93Å
50P98.6Very high98.3Very high47 Ų4769.6 Ų69.631%0.30537%0.367SS..Hα-helixtrans-54.1-45.7-179.6-25.334000114.4A44 T46 P47 L48 D52 A53 E54A44-P50 HydrophobicContact CB-CG 3.94Å; T46-P50 WeakPolarHBondContact O-CD 3.24Å; P47-P50 VanDerWaalsContact C-CD 3.49Å; P47-P50 WeakPolarHBondContact O-CD 3.47Å; L48-P50 VanDerWaalsContact C-CD 3.48Å; P50-D52 VanDerWaalsContact C-N 3.34Å; P50-D52 PolarHBondContact O-N 2.78Å; P50-A53 PolarHBondContact O-N 3.5Å; P50-E54 WeakPolarHBondContact O-CB 3.49Å; P50-E54 VanDerWaalsContact O-CG 3.3Å; P50-E54 WeakPolarHBondContact O-CG 3.47Å; P50-E54 PolarHBondContact O-N 2.92Å
51P98.4Very high98.3Very high86 Ų8677.2 Ų77.256%0.55840%0.4SS*.Hα-helixtrans-56.8-45.9180-25.135000113.1Y55P51-Y55 VanDerWaalsContact O-CB 3.24Å; P51-Y55 WeakPolarHBondContact O-CB 3.38Å; P51-Y55 PolarHBondContact O-N 2.85Å
52D98.1Very high98.2Very high53 Ų5376.9 Ų76.928%0.28340%0.398SS..Hα-helixtrans-70.5-45.1-179.9-78.9-20000111.7Y32 G49 P50 E54 Y55 W56Y32-D52 HydrophobicContact CE2-CB 4.16Å; Y32-D52 WeakPolarHBondContact CE2-OD2 3.47Å; Y32-D52 VanDerWaalsContact CZ-OD2 3.32Å; Y32-D52 PolarHBondContact OH-OD2 3.04Å; G49-D52 PolarHBondContact O-N 3.36Å; P50-D52 VanDerWaalsContact C-N 3.34Å; P50-D52 PolarHBondContact O-N 2.78Å; D52-E54 PolarHBondContact O-N 2.76Å; D52-Y55 PolarHBondContact O-N 2.92Å; D52-W56 HydrophobicContact CB-CD2 4.31Å; D52-W56 HydrophobicContact CB-CE3 4.17Å; D52-W56 HydrophobicContact CB-CH2 3.72Å; D52-W56 HydrophobicContact CB-CZ2 3.84Å; D52-W56 HydrophobicContact CB-CZ3 3.89Å; D52-W56 WeakPolarHBondContact O-CB 3.25Å; D52-W56 PolarHBondContact O-N 3.32Å
53A98.4Very high98.2Very high6 Ų677.3 Ų77.35%0.0540%0.4CS..Hα-helixtrans-63.7-42.8-179.300000111.9A44 G49 P50 N57A44-A53 HydrophobicContact CB-CB 4.44Å; G49-A53 WeakPolarHBondContact O-CB 3.26Å; G49-A53 PolarHBondContact O-N 2.93Å; P50-A53 PolarHBondContact O-N 3.5Å; A53-N57 VanDerWaalsContact O-CB 3.24Å; A53-N57 WeakPolarHBondContact O-CB 3.34Å; A53-N57 PolarHBondContact O-N 3.43Å; A53-N57 PolarHBondContact O-ND2 2.98Å
54E98.4Very high98.2Very high139 Ų13975 Ų7565%0.6540%0.396SS*.Hα-helixtrans-64.6-47176-72.3173.7-167.100111.2P50 D52 N57 S58P50-E54 WeakPolarHBondContact O-CB 3.49Å; P50-E54 VanDerWaalsContact O-CG 3.3Å; P50-E54 WeakPolarHBondContact O-CG 3.47Å; P50-E54 PolarHBondContact O-N 2.92Å; D52-E54 PolarHBondContact O-N 2.76Å; E54-N57 PolarHBondContact O-N 3.03Å; E54-S58 PolarHBondContact O-N 2.89Å
55Y98.4Very high98.2Very high137 Ų13780.4 Ų80.454%0.53741%0.407SS..Hα-helixtrans-59.7-51.7178.1177.9-109.4000111.6P51 D52 N57 S58 Q59P51-Y55 VanDerWaalsContact O-CB 3.24Å; P51-Y55 WeakPolarHBondContact O-CB 3.38Å; P51-Y55 PolarHBondContact O-N 2.85Å; D52-Y55 PolarHBondContact O-N 2.92Å; Y55-N57 VanDerWaalsContact C-N 3.35Å; Y55-N57 PolarHBondContact O-N 2.99Å; Y55-S58 WeakPolarHBondContact O-CB 3.35Å; Y55-S58 PolarHBondContact O-N 2.65Å; Y55-S58 VanDerWaalsContact O-N 3.13Å; Y55-S58 PolarHBondContact O-OG 2.64Å; Y55-Q59 HydrophobicContact CE1-CG 4.49Å; Y55-Q59 HydrophobicContact CE2-CG 4.39Å; Y55-Q59 WeakPolarHBondContact O-CG 3.48Å; Y55-Q59 PolarHBondContact O-N 3.36Å; Y55-Q59 PolarHBondContact OH-NE2 3.42Å
56W98.5Very high98.2Very high37 Ų3777.2 Ų77.214%0.1439%0.388CS..Hα-helixtrans-64.8-36.8-179.2-61.5-30.9000113Y25 A33 Y42 D52 S58 Q59 V62Y25-W56 AromaticContact CD1-CH2 3.77Å; Y25-W56 HydrophobicContact CD1-CH2 3.77Å; Y25-W56 HydrophobicContact CD1-CZ2 4.45Å; Y25-W56 AromaticContact CD2-CH2 3.69Å; Y25-W56 HydrophobicContact CD2-CH2 3.69Å; Y25-W56 AromaticContact CD2-CZ3 3.63Å; Y25-W56 HydrophobicContact CD2-CZ3 3.63Å; Y25-W56 AromaticContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CH2 3.75Å; Y25-W56 HydrophobicContact CE1-CZ2 4.15Å; Y25-W56 HydrophobicContact CE1-CZ3 4.44Å; Y25-W56 HydrophobicContact CE2-CE3 4.35Å; Y25-W56 AromaticContact CE2-CH2 3.7Å; Y25-W56 HydrophobicContact CE2-CH2 3.7Å; Y25-W56 AromaticContact CE2-CZ3 3.55Å; Y25-W56 HydrophobicContact CE2-CZ3 3.55Å; Y25-W56 AromaticContact CG-CH2 3.71Å; Y25-W56 HydrophobicContact CG-CH2 3.71Å; Y25-W56 HydrophobicContact CG-CZ3 4.12Å; Y25-W56 AromaticContact CZ-CH2 3.71Å; Y25-W56 AromaticContact CZ-CZ3 3.96Å; A33-W56 HydrophobicContact CB-CZ3 3.91Å; Y42-W56 HydrophobicContact CD1-CD2 4.34Å; Y42-W56 AromaticContact CD1-CE3 3.43Å; Y42-W56 HydrophobicContact CD1-CE3 3.43Å; Y42-W56 VanDerWaalsContact CD1-CE3 3.43Å; Y42-W56 AromaticContact CD1-CZ3 3.98Å; Y42-W56 HydrophobicContact CD1-CZ3 3.98Å; Y42-W56 HydrophobicContact CD2-CB 3.58Å; Y42-W56 HydrophobicContact CD2-CE3 4.46Å; Y42-W56 HydrophobicContact CE1-CD2 4.38Å; Y42-W56 AromaticContact CE1-CE3 3.77Å; Y42-W56 HydrophobicContact CE1-CE3 3.77Å; Y42-W56 HydrophobicContact CE1-CZ3 4.28Å; Y42-W56 HydrophobicContact CE2-CB 3.74Å; Y42-W56 HydrophobicContact CE2-CG 4.49Å; Y42-W56 HydrophobicContact CG-CB 4.02Å; Y42-W56 AromaticContact CG-CE3 3.8Å; Y42-W56 HydrophobicContact CG-CE3 3.8Å; D52-W56 HydrophobicContact CB-CD2 4.31Å; D52-W56 HydrophobicContact CB-CE3 4.17Å; D52-W56 HydrophobicContact CB-CH2 3.72Å; D52-W56 HydrophobicContact CB-CZ2 3.84Å; D52-W56 HydrophobicContact CB-CZ3 3.89Å; D52-W56 WeakPolarHBondContact O-CB 3.25Å; D52-W56 PolarHBondContact O-N 3.32Å; W56-S58 VanDerWaalsContact C-N 3.29Å; W56-S58 PolarHBondContact O-N 2.78Å; W56-Q59 PolarHBondContact O-N 2.93Å; W56-V62 HydrophobicContact CB-CG1 4.47Å
57N98.6Very high98.2Very high49 Ų4980.4 Ų80.426%0.26240%0.396SS..Hα-helixtrans-68.9-26.8175.5-73.8-31.9000112.8V41 Y42 A53 E54 Y55 Q59V41-N57 WeakPolarHBondContact CB-OD1 3.48Å; Y42-N57 PolarHBondContact N-OD1 2.67Å; Y42-N57 PolarHBondContact O-ND2 3.23Å; A53-N57 VanDerWaalsContact O-CB 3.24Å; A53-N57 WeakPolarHBondContact O-CB 3.34Å; A53-N57 PolarHBondContact O-N 3.43Å; A53-N57 PolarHBondContact O-ND2 2.98Å; E54-N57 PolarHBondContact O-N 3.03Å; Y55-N57 VanDerWaalsContact C-N 3.35Å; Y55-N57 PolarHBondContact O-N 2.99Å; N57-Q59 VanDerWaalsContact C-N 3.28Å
58S98.3Very high98.2Very high78 Ų7876.6 Ų76.655%0.54538%0.375SS..Hα-helixtrans-71.8-23.6174.379.50000113E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 2.89Å; Y55-S58 WeakPolarHBondContact O-CB 3.35Å; Y55-S58 PolarHBondContact O-N 2.65Å; Y55-S58 VanDerWaalsContact O-N 3.13Å; Y55-S58 PolarHBondContact O-OG 2.64Å; W56-S58 VanDerWaalsContact C-N 3.29Å; W56-S58 PolarHBondContact O-N 2.78Å; S58-K60 PolarHBondContact O-N 3.37Å
59Q98.4Very high98.3Very high74 Ų7473.9 Ų73.935%0.34636%0.36SS..  trans-90.691.5-178.1-60.7-68-400110.6Y55 W56 N57 E61 V62 L63Y55-Q59 HydrophobicContact CE1-CG 4.49Å; Y55-Q59 HydrophobicContact CE2-CG 4.39Å; Y55-Q59 WeakPolarHBondContact O-CG 3.48Å; Y55-Q59 PolarHBondContact O-N 3.36Å; Y55-Q59 PolarHBondContact OH-NE2 3.42Å; W56-Q59 PolarHBondContact O-N 2.93Å; N57-Q59 VanDerWaalsContact C-N 3.28Å; Q59-E61 VanDerWaalsContact C-N 3.27Å; Q59-E61 PolarHBondContact O-N 2.79Å; Q59-E61 VanDerWaalsContact O-N 3.17Å; Q59-V62 HydrophobicContact CB-CB 3.91Å; Q59-V62 HydrophobicContact CB-CG2 3.7Å; Q59-V62 HydrophobicContact CG-CG2 4.49Å; Q59-V62 WeakPolarHBondContact O-CB 3.34Å; Q59-V62 PolarHBondContact O-N 2.84Å; Q59-L63 PolarHBondContact O-N 3.41Å; Q59-L63 VanDerWaalsContact O-N 3.1Å
60K97.1Very high98.3Very high173 Ų17375.3 Ų75.375%0.75237%0.368SS*.Hα-helixtrans-51.3-43.4-176.2-71.2-174.2178.5-1800113.5S58 V62 L63 E64S58-K60 PolarHBondContact O-N 3.37Å; K60-V62 VanDerWaalsContact C-N 3.33Å; K60-V62 PolarHBondContact O-N 3.14Å; K60-L63 PolarHBondContact O-N 3.33Å; K60-E64 WeakPolarHBondContact O-CB 3.47Å; K60-E64 WeakPolarHBondContact O-CG 3.42Å; K60-E64 PolarHBondContact O-N 3.29Å
61E97.7Very high98.3Very high174 Ų17477.2 Ų77.281%0.81338%0.375SS*.Hα-helixtrans-63.1-38.6-179.9-64.2-179.3-178.400112.5Q59 R65Q59-E61 VanDerWaalsContact C-N 3.27Å; Q59-E61 PolarHBondContact O-N 2.79Å; Q59-E61 VanDerWaalsContact O-N 3.17Å; E61-R65 VanDerWaalsContact O-CB 3.24Å; E61-R65 WeakPolarHBondContact O-CB 3.49Å; E61-R65 PolarHBondContact O-N 3.08Å
62V97.7Very high98.3Very high37 Ų3777.3 Ų77.322%0.22437%0.374CS..Hα-helixtrans-66.1-45.4177.31760000110.3Y42 W56 Q59 K60 R65 T66Y42-V62 HydrophobicContact CE2-CG1 4.2Å; W56-V62 HydrophobicContact CB-CG1 4.47Å; Q59-V62 HydrophobicContact CB-CB 3.91Å; Q59-V62 HydrophobicContact CB-CG2 3.7Å; Q59-V62 HydrophobicContact CG-CG2 4.49Å; Q59-V62 WeakPolarHBondContact O-CB 3.34Å; Q59-V62 PolarHBondContact O-N 2.84Å; K60-V62 VanDerWaalsContact C-N 3.33Å; K60-V62 PolarHBondContact O-N 3.14Å; V62-R65 PolarHBondContact O-N 3Å; V62-T66 WeakPolarHBondContact O-CB 3.37Å; V62-T66 PolarHBondContact O-N 3.4Å; V62-T66 PolarHBondContact O-OG1 3.14Å
63L98.2Very high98.3Very high16 Ų1677.5 Ų77.58%0.08438%0.377CS..Hα-helixtrans-66.1-46-178.5-175.261.2000112F35 V41 Y42 Q59 K60 T66 R67F35-L63 HydrophobicContact CD2-CD1 4.25Å; F35-L63 HydrophobicContact CE2-CD1 3.78Å; V41-L63 HydrophobicContact CB-CD1 4.47Å; V41-L63 HydrophobicContact CG1-CD1 4.31Å; V41-L63 HydrophobicContact CG1-CD2 4.24Å; Y42-L63 HydrophobicContact CD2-CD1 4.19Å; Y42-L63 HydrophobicContact CE2-CD1 4.32Å; Q59-L63 PolarHBondContact O-N 3.41Å; Q59-L63 VanDerWaalsContact O-N 3.1Å; K60-L63 PolarHBondContact O-N 3.33Å; L63-T66 PolarHBondContact O-N 2.91Å; L63-R67 WeakPolarHBondContact O-CG 3.41Å; L63-R67 PolarHBondContact O-N 3.46Å
64E98.3Very high98.3Very high104 Ų10477.2 Ų77.249%0.48638%0.375SS..Hα-helixtrans-65.1-40.9176.9-69.9-52.3136.300112.2K60 T66 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.47Å; K60-E64 WeakPolarHBondContact O-CG 3.42Å; K60-E64 PolarHBondContact O-N 3.29Å; E64-T66 VanDerWaalsContact C-N 3.31Å; E64-T66 PolarHBondContact O-N 3.24Å; E64-R67 PolarHBondContact O-N 2.83Å; E64-R67 IonicContact OE1-CZ 3.47Å; E64-R67 IonicContact OE1-NH1 3.17Å; E64-R67 PolarHBondContact OE1-NH1 3.4Å; E64-A68 PolarHBondContact O-N 3.03Å
65R98.4Very high98.3Very high158 Ų15873.9 Ų73.960%0.59636%0.356SS*.Hα-helixtrans-58.3-46174.4-173.8179.472.5-163.4-0.7111.2E61 V62 R67 A68 E69E61-R65 VanDerWaalsContact O-CB 3.24Å; E61-R65 WeakPolarHBondContact O-CB 3.49Å; E61-R65 PolarHBondContact O-N 3.08Å; V62-R65 PolarHBondContact O-N 3Å; R65-R67 VanDerWaalsContact C-N 3.34Å; R65-R67 PolarHBondContact O-N 2.86Å; R65-A68 WeakPolarHBondContact O-CB 3.22Å; R65-A68 PolarHBondContact O-N 2.94Å; R65-A68 VanDerWaalsContact O-N 3.14Å; R65-E69 WeakPolarHBondContact O-CG 2.99Å; R65-E69 PolarHBondContact O-N 3.43Å; R65-E69 VanDerWaalsContact O-N 3.08Å
66T98.3Very high98.2Very high2 Ų272.3 Ų72.31%0.01235%0.354CS..Hα-helixtrans-67.9-33.7-178.6-50.50000112.2L21 T23 F35 Y42 V62 L63 E64 A68 E69L21-T66 WeakPolarHBondContact CD2-O 3.17Å; T23-T66 HydrophobicContact CG2-CG2 4.33Å; F35-T66 HydrophobicContact CB-CG2 4.01Å; F35-T66 HydrophobicContact CD1-CG2 3.57Å; F35-T66 HydrophobicContact CD2-CG2 3.83Å; F35-T66 HydrophobicContact CE1-CG2 3.9Å; F35-T66 HydrophobicContact CE2-CG2 4.14Å; F35-T66 HydrophobicContact CG-CG2 3.54Å; F35-T66 HydrophobicContact CZ-CG2 4.17Å; Y42-T66 PolarHBondContact OH-OG1 3.34Å; V62-T66 WeakPolarHBondContact O-CB 3.37Å; V62-T66 PolarHBondContact O-N 3.4Å; V62-T66 PolarHBondContact O-OG1 3.14Å; L63-T66 PolarHBondContact O-N 2.91Å; E64-T66 VanDerWaalsContact C-N 3.31Å; E64-T66 PolarHBondContact O-N 3.24Å; T66-A68 VanDerWaalsContact C-N 3.35Å; T66-E69 WeakPolarHBondContact O-CB 3.03Å; T66-E69 PolarHBondContact O-N 3.12Å
67R98.6Very high98.2Very high96 Ų9674 Ų7436%0.36237%0.365SS..Hα-helixtrans-62.1-43.8170.4-72.6166.9178.4170.9-3.4111.3F35 G40 L63 E64 R65 E69 L70F35-R67 HydrophobicContact CE2-CG 4.2Å; F35-R67 HydrophobicContact CZ-CG 3.72Å; G40-R67 VanDerWaalsContact O-CZ 3.27Å; G40-R67 PolarHBondContact O-NE 3.29Å; G40-R67 PolarHBondContact O-NH2 2.03Å; L63-R67 WeakPolarHBondContact O-CG 3.41Å; L63-R67 PolarHBondContact O-N 3.46Å; E64-R67 PolarHBondContact O-N 2.83Å; E64-R67 IonicContact OE1-CZ 3.47Å; E64-R67 IonicContact OE1-NH1 3.17Å; E64-R67 PolarHBondContact OE1-NH1 3.4Å; R65-R67 VanDerWaalsContact C-N 3.34Å; R65-R67 PolarHBondContact O-N 2.86Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.94Å; R67-L70 PolarHBondContact O-N 3.31Å
68A98.6Very high98.2Very high43 Ų4373.3 Ų73.336%0.35536%0.36SS..Hα-helixtrans-67.8-24179.900000113.7E64 R65 T66 L70 D71 T72E64-A68 PolarHBondContact O-N 3.03Å; R65-A68 WeakPolarHBondContact O-CB 3.22Å; R65-A68 PolarHBondContact O-N 2.94Å; R65-A68 VanDerWaalsContact O-N 3.14Å; T66-A68 VanDerWaalsContact C-N 3.35Å; A68-L70 PolarHBondContact O-N 2.97Å; A68-L70 VanDerWaalsContact O-N 3.11Å; A68-D71 PolarHBondContact O-N 3.11Å; A68-T72 HydrophobicContact CB-CG2 4.5Å; A68-T72 PolarHBondContact O-N 2.95Å; A68-T72 PolarHBondContact O-OG1 2.85Å; A68-T72 VanDerWaalsContact O-OG1 3.12Å
69E98.6Very high98.1Very high42 Ų4274 Ų7420%0.19635%0.354CS..Hα-helixtrans-58.5-22.3176.6-73.9171.4-169.600113.2L21 R65 T66 R67 D71 T72 V73 C74L21-E69 HydrophobicContact CD2-CB 3.55Å; R65-E69 WeakPolarHBondContact O-CG 2.99Å; R65-E69 PolarHBondContact O-N 3.43Å; R65-E69 VanDerWaalsContact O-N 3.08Å; T66-E69 WeakPolarHBondContact O-CB 3.03Å; T66-E69 PolarHBondContact O-N 3.12Å; R67-E69 VanDerWaalsContact C-N 3.28Å; R67-E69 PolarHBondContact O-N 2.94Å; E69-D71 PolarHBondContact O-N 3.4Å; E69-T72 WeakPolarHBondContact CA-OG1 3.4Å; E69-V73 HydrophobicContact CB-CB 4.31Å; E69-V73 HydrophobicContact CB-CG2 3.95Å; E69-V73 HydrophobicContact CG-CG2 3.87Å; E69-V73 WeakPolarHBondContact O-CA 3.37Å; E69-V73 VanDerWaalsContact O-CB 3.22Å; E69-V73 WeakPolarHBondContact O-CB 3.34Å; E69-V73 PolarHBondContact O-N 2.95Å; E69-C74 PolarHBondContact O-N 2.62Å
70L98.4Very high98Very high31 Ų3174.9 Ų74.916%0.16236%0.361CS..Iπ-helixtrans-55.4-42.3171.5-174.571.1000111.3V19 L21 R67 A68 C74 R75V19-L70 HydrophobicContact CB-CD1 4.07Å; V19-L70 HydrophobicContact CG1-CD1 3.73Å; L21-L70 HydrophobicContact CB-CB 4.49Å; L21-L70 HydrophobicContact CB-CD1 3.82Å; R67-L70 PolarHBondContact O-N 3.31Å; A68-L70 PolarHBondContact O-N 2.97Å; A68-L70 VanDerWaalsContact O-N 3.11Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.24Å; L70-R75 PolarHBondContact O-N 3.09Å; L70-R75 VanDerWaalsContact O-N 3.09Å
71D98.4Very high97.9Very high87 Ų8770.2 Ų70.247%0.46534%0.342SS..Iπ-helixtrans-94-46.3-178.3-61.5-39.6000111.3A68 E69 V73 R75 H76A68-D71 PolarHBondContact O-N 3.11Å; E69-D71 PolarHBondContact O-N 3.4Å; D71-V73 VanDerWaalsContact C-N 3.33Å; D71-V73 PolarHBondContact O-N 3.02Å; D71-R75 WeakPolarHBondContact OD1-CD 3.41Å; D71-R75 IonicContact OD1-CZ 2.83Å; D71-R75 IonicContact OD1-NE 3.97Å; D71-R75 PolarHBondContact OD1-NE 2.84Å; D71-H76 PolarHBondContact O-N 3.33Å
72T98.3Very high97.8Very high88 Ų8864.6 Ų64.654%0.5432%0.317SS..Iπ-helixtrans-74.8-22.2-173.863.90000113.5A68 E69 H76A68-T72 HydrophobicContact CB-CG2 4.5Å; A68-T72 PolarHBondContact O-N 2.95Å; A68-T72 PolarHBondContact O-OG1 2.85Å; A68-T72 VanDerWaalsContact O-OG1 3.12Å; E69-T72 WeakPolarHBondContact CA-OG1 3.4Å; T72-H76 WeakPolarHBondContact O-CB 3.25Å
73V98.3Very high97.5Very high56 Ų5672.9 Ų72.934%0.33934%0.344SS..Iπ-helixtrans-111.4-63.3176.1-177.70000110.4E69 D71 N77E69-V73 HydrophobicContact CB-CB 4.31Å; E69-V73 HydrophobicContact CB-CG2 3.95Å; E69-V73 HydrophobicContact CG-CG2 3.87Å; E69-V73 WeakPolarHBondContact O-CA 3.37Å; E69-V73 VanDerWaalsContact O-CB 3.22Å; E69-V73 WeakPolarHBondContact O-CB 3.34Å; E69-V73 PolarHBondContact O-N 2.95Å; D71-V73 VanDerWaalsContact C-N 3.33Å; D71-V73 PolarHBondContact O-N 3.02Å; V73-N77 WeakPolarHBondContact O-CB 2.98Å; V73-N77 PolarHBondContact O-N 3.48Å; V73-N77 PolarHBondContact O-ND2 3.25Å
74C98.5Very high97.3Very high1 Ų176 Ų761%0.00736%0.364CS..Iπ-helixtrans-65.9-57.1-170.9-600000112.2C10 F12 V19 L21 E69 L70 Y78C10-C74 HydrophobicContact CB-CB 3.57Å; C10-C74 WeakPolarHBondContact CB-SG 3.48Å; C10-C74 WeakPolarHBondContact SG-CA 3.47Å; C10-C74 WeakPolarHBondContact SG-CB 3.45Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 2.74Å; F12-C74 HydrophobicContact CE1-CB 4.19Å; F12-C74 HydrophobicContact CZ-CB 3.95Å; F12-C74 WeakPolarHBondContact CZ-O 3.33Å; V19-C74 HydrophobicContact CG1-CB 3.74Å; L21-C74 VanDerWaalsContact CD1-SG 3.51Å; E69-C74 PolarHBondContact O-N 2.62Å; L70-C74 VanDerWaalsContact O-CB 3.25Å; L70-C74 WeakPolarHBondContact O-CB 3.24Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 3.12Å
75R98.4Very high97.1Very high68 Ų6872.6 Ų72.626%0.25735%0.35SS..Iπ-helixtrans-65.7-43.1-179.8-65.1-177.7-166.9-79.8-3.8111.7T16 V19 L70 D71 N77 Y78 Q79T16-R75 PolarHBondContact O-NH1 2.53Å; V19-R75 HydrophobicContact CG2-CG 4.16Å; V19-R75 VanDerWaalsContact CG2-NH1 3.31Å; L70-R75 PolarHBondContact O-N 3.09Å; L70-R75 VanDerWaalsContact O-N 3.09Å; D71-R75 WeakPolarHBondContact OD1-CD 3.41Å; D71-R75 IonicContact OD1-CZ 2.83Å; D71-R75 IonicContact OD1-NE 3.97Å; D71-R75 PolarHBondContact OD1-NE 2.84Å; R75-N77 PolarHBondContact O-N 2.92Å; R75-Y78 PolarHBondContact O-N 2.91Å; R75-Q79 WeakPolarHBondContact O-CG 3.25Å; R75-Q79 PolarHBondContact O-N 2.83Å; R75-Q79 VanDerWaalsContact O-N 3.09Å
76H97.4Very high97Very high104 Ų10468.1 Ų68.148%0.48134%0.338SS..Hα-helixtrans-53.7-54.2176.7179.476.5000111.7D71 T72 Y78 Q79 L80D71-H76 PolarHBondContact O-N 3.33Å; T72-H76 WeakPolarHBondContact O-CB 3.25Å; H76-Y78 VanDerWaalsContact C-N 3.34Å; H76-Y78 PolarHBondContact O-N 2.98Å; H76-Q79 WeakPolarHBondContact O-CB 3.41Å; H76-Q79 PolarHBondContact O-N 3.25Å; H76-L80 PolarHBondContact O-N 2.95Å
77N98Very high96.8Very high72 Ų7273.5 Ų73.539%0.38536%0.363SS..Hα-helixtrans-65-38.6-179.9-69.6-18.7000111.7V73 R75 Q79 L80 E81V73-N77 WeakPolarHBondContact O-CB 2.98Å; V73-N77 PolarHBondContact O-N 3.48Å; V73-N77 PolarHBondContact O-ND2 3.25Å; R75-N77 PolarHBondContact O-N 2.92Å; N77-Q79 PolarHBondContact O-N 3.49Å; N77-L80 WeakPolarHBondContact O-CA 3.44Å; N77-L80 WeakPolarHBondContact O-CB 3.37Å; N77-L80 PolarHBondContact O-N 3.18Å; N77-E81 WeakPolarHBondContact O-CG 3.47Å; N77-E81 PolarHBondContact O-N 3.43Å
78Y97.8Very high96.8Very high36 Ų3673.7 Ų73.714%0.14136%0.364CS..Hα-helixtrans-56.8-37.7175.6-170.2-87000112.5F12 G15 T16 C74 R75 H76 L80 E81 L82 L86F12-Y78 HydrophobicContact CB-CD2 4.23Å; F12-Y78 HydrophobicContact CB-CE2 3.94Å; F12-Y78 AromaticContact CD1-CD2 3.33Å; F12-Y78 HydrophobicContact CD1-CD2 3.33Å; F12-Y78 AromaticContact CD1-CE2 3.87Å; F12-Y78 HydrophobicContact CD1-CE2 3.87Å; F12-Y78 AromaticContact CD1-CG 3.9Å; F12-Y78 HydrophobicContact CD1-CG 3.9Å; F12-Y78 AromaticContact CD2-CD2 3.83Å; F12-Y78 HydrophobicContact CD2-CD2 3.83Å; F12-Y78 HydrophobicContact CD2-CE2 4.24Å; F12-Y78 AromaticContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CD2 3.5Å; F12-Y78 HydrophobicContact CE1-CE2 4.46Å; F12-Y78 AromaticContact CE1-CG 3.76Å; F12-Y78 HydrophobicContact CE1-CG 3.76Å; F12-Y78 AromaticContact CE2-CD2 3.96Å; F12-Y78 HydrophobicContact CE2-CD2 3.96Å; F12-Y78 AromaticContact CG-CD2 3.52Å; F12-Y78 HydrophobicContact CG-CD2 3.52Å; F12-Y78 AromaticContact CG-CE2 3.75Å; F12-Y78 HydrophobicContact CG-CE2 3.75Å; F12-Y78 HydrophobicContact CG-CG 4.5Å; F12-Y78 AromaticContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CD2 3.81Å; F12-Y78 HydrophobicContact CZ-CG 4.24Å; G15-Y78 WeakPolarHBondContact CA-OH 3.21Å; T16-Y78 HydrophobicContact CG2-CD1 3.2Å; T16-Y78 HydrophobicContact CG2-CE1 3.59Å; T16-Y78 HydrophobicContact CG2-CG 3.77Å; C74-Y78 WeakPolarHBondContact O-CB 3.48Å; C74-Y78 PolarHBondContact O-N 3.12Å; R75-Y78 PolarHBondContact O-N 2.91Å; H76-Y78 VanDerWaalsContact C-N 3.34Å; H76-Y78 PolarHBondContact O-N 2.98Å; Y78-L80 VanDerWaalsContact C-N 3.27Å; Y78-L80 PolarHBondContact O-N 2.9Å; Y78-E81 PolarHBondContact O-N 3.29Å; Y78-L82 HydrophobicContact CD1-CD1 3.8Å; Y78-L82 HydrophobicContact CD1-CD2 4.44Å; Y78-L82 HydrophobicContact CD1-CG 3.75Å; Y78-L82 HydrophobicContact CE1-CD1 3.66Å; Y78-L82 HydrophobicContact CE1-CD2 3.66Å; Y78-L82 HydrophobicContact CE1-CG 3.47Å; Y78-L82 VanDerWaalsContact CE1-CG 3.47Å; Y78-L82 WeakPolarHBondContact O-CG 3.26Å; Y78-L82 PolarHBondContact O-N 3.03Å; Y78-L86 HydrophobicContact CD2-CD1 4.17Å; Y78-L86 HydrophobicContact CE1-CD1 3.95Å; Y78-L86 HydrophobicContact CE2-CD1 3.55Å; Y78-L86 WeakPolarHBondContact OH-CD1 3.35Å
79Q96.3Very high96.7Very high92 Ų9276.9 Ų76.943%0.4337%0.366SS..Hα-helixtrans-64.8-30.9176-64.3-55.6-41.400113.2R75 H76 N77R75-Q79 WeakPolarHBondContact O-CG 3.25Å; R75-Q79 PolarHBondContact O-N 2.83Å; R75-Q79 VanDerWaalsContact O-N 3.09Å; H76-Q79 WeakPolarHBondContact O-CB 3.41Å; H76-Q79 PolarHBondContact O-N 3.25Å; N77-Q79 PolarHBondContact O-N 3.49Å
80L96Very high96.7Very high92 Ų9276.9 Ų76.948%0.48237%0.369SS..Hα-helixtrans-72.3-45.4172.8-56.6177.4000110.2H76 N77 Y78 L82 R83 T84H76-L80 PolarHBondContact O-N 2.95Å; N77-L80 WeakPolarHBondContact O-CA 3.44Å; N77-L80 WeakPolarHBondContact O-CB 3.37Å; N77-L80 PolarHBondContact O-N 3.18Å; Y78-L80 VanDerWaalsContact C-N 3.27Å; Y78-L80 PolarHBondContact O-N 2.9Å; L80-L82 VanDerWaalsContact C-N 3.27Å; L80-L82 PolarHBondContact O-N 2.94Å; L80-R83 PolarHBondContact O-N 3Å; L80-R83 VanDerWaalsContact O-N 3.08Å; L80-T84 PolarHBondContact O-OG1 2.87Å
81E96.2Very high96.7Very high76 Ų7681.1 Ų81.136%0.35539%0.388SS..Hα-helixtrans-64.7-28.3179-63.3-57.8162.900113.5N77 Y78 R83 T84 T85 L86N77-E81 WeakPolarHBondContact O-CG 3.47Å; N77-E81 PolarHBondContact O-N 3.43Å; Y78-E81 PolarHBondContact O-N 3.29Å; E81-R83 PolarHBondContact O-N 3.27Å; E81-R83 VanDerWaalsContact O-N 3.13Å; E81-T84 CarbonylContact O-C 3.57Å; E81-T84 PolarHBondContact O-N 2.64Å; E81-T84 VanDerWaalsContact O-N 3.11Å; E81-T84 PolarHBondContact OE2-OG1 2.97Å; E81-T85 PolarHBondContact O-N 3.24Å; E81-T85 VanDerWaalsContact O-N 3.16Å; E81-T85 WeakPolarHBondContact OE2-CB 3.47Å; E81-T85 PolarHBondContact OE2-OG1 3.09Å; E81-L86 HydrophobicContact CB-CD1 4.33Å; E81-L86 HydrophobicContact CB-CG 4.27Å; E81-L86 WeakPolarHBondContact O-CB 3.47Å; E81-L86 PolarHBondContact O-N 2.91Å
82L94.4Very high96.8Very high55 Ų5577.3 Ų77.329%0.28837%0.368SS..THydrogen-bonded Turntrans-59-19.6172.8-87176.5000113.6Y78 L80 L86 Q87Y78-L82 HydrophobicContact CD1-CD1 3.8Å; Y78-L82 HydrophobicContact CD1-CD2 4.44Å; Y78-L82 HydrophobicContact CD1-CG 3.75Å; Y78-L82 HydrophobicContact CE1-CD1 3.66Å; Y78-L82 HydrophobicContact CE1-CD2 3.66Å; Y78-L82 HydrophobicContact CE1-CG 3.47Å; Y78-L82 VanDerWaalsContact CE1-CG 3.47Å; Y78-L82 WeakPolarHBondContact O-CG 3.26Å; Y78-L82 PolarHBondContact O-N 3.03Å; L80-L82 VanDerWaalsContact C-N 3.27Å; L80-L82 PolarHBondContact O-N 2.94Å; L82-L86 HydrophobicContact CD2-CD1 3.72Å; L82-L86 HydrophobicContact CG-CD1 3.99Å; L82-Q87 WeakPolarHBondContact O-CG 3.41Å; L82-Q87 PolarHBondContact O-NE2 2.98Å
83R92.9Very high96.8Very high211 Ų21176.8 Ų76.880%0.79637%0.365SS*.THydrogen-bonded Turntrans-100.8-15.4178.4-58.8-179.8-176.8-1780.1112.8L80 E81L80-R83 PolarHBondContact O-N 3Å; L80-R83 VanDerWaalsContact O-N 3.08Å; E81-R83 PolarHBondContact O-N 3.27Å; E81-R83 VanDerWaalsContact O-N 3.13Å
84T93.4Very high96.8Very high83 Ų8375 Ų7551%0.50935%0.354SS..THydrogen-bonded Turntrans-122.4-91.4-173.454.40000110.1L80 E81 L86 Q87 R88L80-T84 PolarHBondContact O-OG1 2.87Å; E81-T84 CarbonylContact O-C 3.57Å; E81-T84 PolarHBondContact O-N 2.64Å; E81-T84 VanDerWaalsContact O-N 3.11Å; E81-T84 PolarHBondContact OE2-OG1 2.97Å; T84-L86 VanDerWaalsContact C-N 3.34Å; T84-L86 PolarHBondContact O-N 3.21Å; T84-Q87 PolarHBondContact O-N 2.75Å; T84-Q87 VanDerWaalsContact O-N 3.15Å; T84-R88 PolarHBondContact O-N 2.92Å
85T94.4Very high96.8Very high32 Ų3278.3 Ų78.320%0.19637%0.374CS..THydrogen-bonded Turntrans-61.3-38.5-168.8-60.20000113.3E81 Q87 R88 Y118 W148E81-T85 PolarHBondContact O-N 3.24Å; E81-T85 VanDerWaalsContact O-N 3.16Å; E81-T85 WeakPolarHBondContact OE2-CB 3.47Å; E81-T85 PolarHBondContact OE2-OG1 3.09Å; T85-Q87 VanDerWaalsContact C-N 3.32Å; T85-Q87 PolarHBondContact O-N 2.95Å; T85-R88 WeakPolarHBondContact O-CB 3.29Å; T85-R88 PolarHBondContact O-N 3.15Å; T85-Y118 WeakPolarHBondContact CG2-OH 3.34Å; T85-W148 HydrophobicContact CG2-CE3 4.46Å; T85-W148 HydrophobicContact CG2-CH2 4.16Å; T85-W148 HydrophobicContact CG2-CZ3 3.52Å
86L95.1Very high96.8Very high64 Ų6476.3 Ų76.334%0.33537%0.368SS..THydrogen-bonded Turntrans-76-23-177.4-61.2177.5000112.6Y78 E81 L82 T84 R89Y78-L86 HydrophobicContact CD2-CD1 4.17Å; Y78-L86 HydrophobicContact CE1-CD1 3.95Å; Y78-L86 HydrophobicContact CE2-CD1 3.55Å; Y78-L86 WeakPolarHBondContact OH-CD1 3.35Å; E81-L86 HydrophobicContact CB-CD1 4.33Å; E81-L86 HydrophobicContact CB-CG 4.27Å; E81-L86 WeakPolarHBondContact O-CB 3.47Å; E81-L86 PolarHBondContact O-N 2.91Å; L82-L86 HydrophobicContact CD2-CD1 3.72Å; L82-L86 HydrophobicContact CG-CD1 3.99Å; T84-L86 VanDerWaalsContact C-N 3.34Å; T84-L86 PolarHBondContact O-N 3.21Å; L86-R89 PolarHBondContact O-NH1 3.24Å
87Q95.6Very high96.6Very high115 Ų11573.8 Ų73.854%0.53736%0.363SS..THydrogen-bonded Turntrans-94.5-9.8175-58.1-59.7-20.600113L82 T84 T85 R89L82-Q87 WeakPolarHBondContact O-CG 3.41Å; L82-Q87 PolarHBondContact O-NE2 2.98Å; T84-Q87 PolarHBondContact O-N 2.75Å; T84-Q87 VanDerWaalsContact O-N 3.15Å; T85-Q87 VanDerWaalsContact C-N 3.32Å; T85-Q87 PolarHBondContact O-N 2.95Å; Q87-R89 PolarHBondContact O-N 3.13Å
88R97.3Very high96.5Very high100 Ų10072.5 Ų72.538%0.37736%0.358SS..  trans-57.9127.3177.7-177.6179.9175.483.3-2.3109.7T84 T85 V90 Y118T84-R88 PolarHBondContact O-N 2.92Å; T85-R88 WeakPolarHBondContact O-CB 3.29Å; T85-R88 PolarHBondContact O-N 3.15Å; R88-V90 HydrophobicContact CG-CG2 4.31Å; R88-Y118 HydrophobicContact CB-CD1 3.85Å; R88-Y118 HydrophobicContact CB-CE1 3.8Å; R88-Y118 HydrophobicContact CG-CD1 3.65Å; R88-Y118 HydrophobicContact CG-CE1 4.04Å; R88-Y118 HydrophobicContact CG-CG 4.32Å; R88-Y118 WeakPolarHBondContact O-CD1 3.25Å
89R98.1Very high96.1Very high109 Ų10973.6 Ų73.641%0.41137%0.371SS..  trans-133.9127.1174.6-65.8-58.4178.9-86.4-6.3107.5L86 Q87 Y118L86-R89 PolarHBondContact O-NH1 3.24Å; Q87-R89 PolarHBondContact O-N 3.13Å; R89-Y118 CarbonylContact C-O 3.56Å; R89-Y118 WeakPolarHBondContact CA-O 3.47Å
90V98.4Very high95.7Very high42 Ų4278.6 Ų78.626%0.25539%0.386SS..BIsolated β-bridgetrans-130.8123.1173.9-172.90000106.8R88 D116 F117 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.31Å; V90-D116 WeakPolarHBondContact CG1-O 3.45Å; V90-F117 WeakPolarHBondContact O-CA 3.48Å; V90-Y118 PolarHBondContact N-O 2.91Å; V90-Y118 PolarHBondContact O-N 2.97Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; V90-H172 PolarHBondContact O-CE1 3.14Å; V90-H172 VanDerWaalsContact O-CE1 3.29Å; V90-S174 PolarHBondContact O-OG 3.28Å
91E98.6Very high95.1Very high120 Ų12080.8 Ų80.856%0.56140%0.403SS*.PPolyproline II helixtrans-70.1139.6-179-63.1-175.6174.400111.5S174 L175E91-S174 VanDerWaalsContact CA-OG 3.24Å; E91-S174 WeakPolarHBondContact CA-OG 3.02Å; E91-S174 WeakPolarHBondContact CG-OG 3.41Å; E91-L175 HydrophobicContact CB-CD2 3.98Å; E91-L175 HydrophobicContact CG-CD2 3.72Å
92P98.7Very high94.1Very high7 Ų781.7 Ų81.75%0.04541%0.408CS..PPolyproline II helixtrans-70.414517624.5-29000112V94 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 3.51Å; P92-V114 HydrophobicContact CG-CG1 4.31Å; P92-T115 CarbonylContact C-O 3.56Å; P92-T115 VanDerWaalsContact CA-O 3.3Å; P92-T115 WeakPolarHBondContact CA-O 3.4Å; P92-F117 HydrophobicContact CB-CB 3.77Å; P92-F117 HydrophobicContact CB-CD1 4.15Å; P92-F117 HydrophobicContact CB-CG 4.26Å; P92-F117 HydrophobicContact CG-CB 4.41Å; P92-V170 HydrophobicContact CG-CG1 3.98Å; P92-H172 HydrophobicContact CG-CB 4.37Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; P92-I179 HydrophobicContact CG-CD1 4.2Å; P92-I179 WeakPolarHBondContact O-CD1 3.23Å
93T98.6Very high93.3Very high77 Ų7781.2 Ų81.247%0.47241%0.412SS..EExtended strand (participates in β ladder)trans-88.5126.5159-59.90000108.7V114 T115T93-V114 WeakPolarHBondContact O-CA 3.48Å; T93-T115 PolarHBondContact N-O 2.81Å; T93-T115 PolarHBondContact O-N 3.01Å; T93-T115 PolarHBondContact O-OG1 3.02Å
94V98.7Very high92.5Very high19 Ų1975.4 Ų75.412%0.11540%0.396CS..EExtended strand (participates in β ladder)trans-116126.6-176.6-173.30000109.5P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.33Å; P92-V94 HydrophobicContact CG-CG2 4.49Å; V94-S113 WeakPolarHBondContact CA-O 3.37Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.33Å; V94-V170 HydrophobicContact CG1-CG2 4Å; V94-V170 HydrophobicContact CG2-CB 4.14Å; V94-V170 HydrophobicContact CG2-CG1 4.4Å; V94-V170 HydrophobicContact CG2-CG2 3.75Å; V94-I179 HydrophobicContact CB-CG2 3.95Å; V94-I179 HydrophobicContact CG2-CB 4.23Å; V94-I179 HydrophobicContact CG2-CD1 4.12Å; V94-I179 HydrophobicContact CG2-CG2 3.75Å; V94-V181 HydrophobicContact CB-CG2 3.79Å; V94-V181 HydrophobicContact CG1-CB 4.22Å; V94-V181 HydrophobicContact CG1-CG2 3.59Å
95T98.3Very high91.9Very high70 Ų7077.1 Ų77.143%0.42940%0.402SS..EExtended strand (participates in β ladder)trans-135145.7174.355.90000110.1C112 S113T95-C112 CarbonylContact O-C 3.59Å; T95-C112 WeakPolarHBondContact O-CA 3.45Å; T95-S113 PolarHBondContact N-O 2.79Å; T95-S113 PolarHBondContact O-N 3.02Å
96I97.9Very high91.4Very high26 Ų2681.4 Ų81.413%0.13342%0.42CS..EExtended strand (participates in β ladder)trans-112.2133.2172.9-60.2176.2000108.6L110 V111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CD1 3.56Å; I96-L110 HydrophobicContact CG2-CD2 3.81Å; I96-L110 HydrophobicContact CG2-CG 3.5Å; I96-V111 WeakPolarHBondContact CA-O 3.43Å; I96-W126 HydrophobicContact CD1-CH2 3.9Å; I96-W126 HydrophobicContact CD1-CZ3 3.92Å; I96-W126 HydrophobicContact CG1-CH2 4.06Å; I96-W126 HydrophobicContact CG2-CH2 3.85Å; I96-C168 HydrophobicContact CD1-CB 3.64Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; I96-V181 HydrophobicContact CB-CG1 4.45Å; I96-V181 HydrophobicContact CD1-CB 3.9Å; I96-V181 HydrophobicContact CD1-CG1 3.82Å; I96-V181 WeakPolarHBondContact CD1-O 3.14Å; I96-V181 HydrophobicContact CG1-CB 4.16Å; I96-V181 HydrophobicContact CG1-CG1 3.87Å; I96-W183 HydrophobicContact CB-CB 4.17Å; I96-W183 HydrophobicContact CD1-CB 4.2Å; I96-W183 HydrophobicContact CG2-CB 3.59Å; I96-W183 HydrophobicContact CG2-CG 3.86Å
97S95.1Very high91.1Very high52 Ų5284.5 Ų84.536%0.36443%0.432SS..EExtended strand (participates in β ladder)trans-145.3143.8173.257.20000110.9V111S97-V111 PolarHBondContact N-O 3.39Å; S97-V111 WeakPolarHBondContact O-CB 3.47Å; S97-V111 PolarHBondContact O-N 2.98Å
98P94.9Very high90.9Very high44 Ų4479.5 Ų79.529%0.28641%0.409SS..EExtended strand (participates in β ladder)trans-73.9145.6171.633-35.2000109.7R100 L110P98-R100 WeakPolarHBondContact CB-O 3.09Å; P98-R100 PolarHBondContact O-N 3.16Å; P98-L110 HydrophobicContact CB-CD1 4.33Å
99S90.4Very high90.8Very high60 Ų6076.7 Ų76.742%0.4240%0.401SS..SBendtrans-65.4-24.7179.673.40000113.3N108 L109S99-N108 PolarHBondContact OG-OD1 3.5Å; S99-L109 WeakPolarHBondContact CB-O 3.3Å; S99-L109 PolarHBondContact N-O 3.4Å
100R86.8Confident90.7Very high196 Ų19671.5 Ų71.574%0.7438%0.382SS*.SBendtrans-145.5161.9179.7-59.9-177.5-172.9-168.81.6109.6P98 E102 N108P98-R100 WeakPolarHBondContact CB-O 3.09Å; P98-R100 PolarHBondContact O-N 3.16Å; R100-E102 PolarHBondContact O-N 3.15Å; R100-N108 PolarHBondContact O-ND2 2.99Å
101T82.6Confident90.7Very high138 Ų13870.4 Ų70.485%0.84738%0.375SS*.  trans-49.6131.2174.8-49.70000110.9
102E76.9Confident90.7Very high95 Ų9564.7 Ų64.744%0.44435%0.348SS..  trans-69.1136-174.3-167-169.9165.200112R100 P160 W183R100-E102 PolarHBondContact O-N 3.15Å; E102-P160 HydrophobicContact CG-CG 4.15Å; E102-W183 VanDerWaalsContact CD-CH2 3.43Å; E102-W183 HydrophobicContact CG-CH2 4.12Å; E102-W183 HydrophobicContact CG-CZ2 4.25Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.42Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.47Å
103A77.8Confident90.7Very high46 Ų4665.4 Ų65.438%0.3835%0.354SS..  trans-137122.3167.500000108.5H106A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.47Å; A103-H106 PolarHBondContact O-N 3.38Å; A103-H106 VanDerWaalsContact O-N 3.16Å
104L75.8Confident90.7Very high88 Ų8861.7 Ų61.746%0.46133%0.331SS..THydrogen-bonded Turntrans-55.4143.2178.9-69.1173.9000110.9H106 P160L104-H106 PolarHBondContact O-N 3.11Å; L104-H106 VanDerWaalsContact O-N 3.13Å; L104-H106 PolarHBondContact O-ND1 2.86Å; L104-P160 HydrophobicContact CD2-CB 4.48Å
105N80.9Confident90.7Very high119 Ų11962.2 Ų62.264%0.63633%0.334SS*.THydrogen-bonded Turntrans59.915-178.6-50.3-54.9000115.2P160N105-P160 PolarHBondContact N-O 3.32Å
106H84.2Confident90.7Very high122 Ų12262.6 Ų62.657%0.56533%0.333SS*.SBendtrans-111142.5172-66.172000110.4A103 L104 N108 P160A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.47Å; A103-H106 PolarHBondContact O-N 3.38Å; A103-H106 VanDerWaalsContact O-N 3.16Å; L104-H106 PolarHBondContact O-N 3.11Å; L104-H106 VanDerWaalsContact O-N 3.13Å; L104-H106 PolarHBondContact O-ND1 2.86Å; H106-N108 PolarHBondContact O-N 3.13Å; H106-P160 WeakPolarHBondContact O-CD 3.41Å
107H88.5Confident90.7Very high129 Ų12961.3 Ų61.360%0.59733%0.327SS*.  trans-59.6132.1176.7176-83.1000111.4M158H107-M158 WeakPolarHBondContact CA-O 3.03Å
108N91.1Very high90.9Very high11 Ų1160.3 Ų60.36%0.05932%0.316CS..EExtended strand (participates in β ladder)trans-143.4174.5173.9-155-10.2000110.2S99 R100 H106 M158S99-N108 PolarHBondContact OG-OD1 3.5Å; R100-N108 PolarHBondContact O-ND2 2.99Å; H106-N108 PolarHBondContact O-N 3.13Å; N108-M158 HydrophobicContact CB-SD 4.03Å; N108-M158 PolarHBondContact N-O 2.98Å; N108-M158 PolarHBondContact O-N 2.87Å; N108-M158 VanDerWaalsContact O-O 3.06Å
109L94.2Very high91Very high40 Ų4059.5 Ų59.521%0.20931%0.31CS..EExtended strand (participates in β ladder)trans-122.7125.4174.9-171.972.9000107.8S99 V111 M155 L156 E157S99-L109 WeakPolarHBondContact CB-O 3.3Å; S99-L109 PolarHBondContact N-O 3.4Å; L109-V111 HydrophobicContact CD2-CG2 4.47Å; L109-M155 HydrophobicContact CD1-CB 3.7Å; L109-M155 HydrophobicContact CD2-CB 3.86Å; L109-M155 HydrophobicContact CD2-CG 3.94Å; L109-M155 HydrophobicContact CD2-SD 3.82Å; L109-M155 HydrophobicContact CG-CB 3.83Å; L109-M155 HydrophobicContact CG-CG 4.33Å; L109-L156 WeakPolarHBondContact CA-O 3.37Å; L109-E157 HydrophobicContact CD1-CG 3.91Å
110L96.3Very high91.4Very high1 Ų158.5 Ų58.51%0.00531%0.306CS..EExtended strand (participates in β ladder)trans-96.1127.7173.8-162.265.1000108.9I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CD1 3.56Å; I96-L110 HydrophobicContact CG2-CD2 3.81Å; I96-L110 HydrophobicContact CG2-CG 3.5Å; P98-L110 HydrophobicContact CB-CD1 4.33Å; L110-W126 HydrophobicContact CB-CH2 4.18Å; L110-W126 HydrophobicContact CB-CZ2 4.39Å; L110-W126 HydrophobicContact CD2-CH2 3.49Å; L110-W126 VanDerWaalsContact CD2-CH2 3.49Å; L110-W126 HydrophobicContact CD2-CZ2 4.44Å; L110-W126 HydrophobicContact CD2-CZ3 3.56Å; L110-W126 HydrophobicContact CG-CH2 3.64Å; L110-W126 HydrophobicContact CG-CZ2 4.27Å; L110-W126 HydrophobicContact CG-CZ3 4.24Å; L110-M155 CarbonylContact O-C 3.58Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.4Å; L110-L156 PolarHBondContact N-O 3.24Å; L110-L156 PolarHBondContact O-N 3.08Å; L110-M158 HydrophobicContact CB-CG 4.29Å; L110-Y166 HydrophobicContact CD2-CD1 4.4Å; L110-Y166 HydrophobicContact CD2-CG 3.93Å; L110-W183 HydrophobicContact CD1-CB 4.48Å; L110-W183 HydrophobicContact CD1-CD2 3.61Å; L110-W183 HydrophobicContact CD1-CE3 4.11Å; L110-W183 HydrophobicContact CD1-CG 3.77Å; L110-W183 HydrophobicContact CD1-CZ2 4.4Å; L110-W183 HydrophobicContact CD2-CB 4.11Å; L110-W183 HydrophobicContact CD2-CD2 4.07Å; L110-W183 HydrophobicContact CD2-CE3 3.97Å; L110-W183 HydrophobicContact CD2-CG 4.14Å
111V98Very high91.9Very high18 Ų1856.2 Ų56.211%0.10930%0.303CS..EExtended strand (participates in β ladder)trans-111.7115.3-172.5-170.60000109.5I96 S97 L109 L153 M155I96-V111 WeakPolarHBondContact CA-O 3.43Å; S97-V111 PolarHBondContact N-O 3.39Å; S97-V111 WeakPolarHBondContact O-CB 3.47Å; S97-V111 PolarHBondContact O-N 2.98Å; L109-V111 HydrophobicContact CD2-CG2 4.47Å; V111-L153 HydrophobicContact CG1-CB 4.33Å; V111-M155 HydrophobicContact CB-CG 4.41Å; V111-M155 HydrophobicContact CG1-CG 4.01Å; V111-M155 HydrophobicContact CG2-CG 4.1Å
112C98.6Very high92.7Very high0 Ų051.3 Ų51.30%027%0.271CS..EExtended strand (participates in β ladder)trans-90.3106.6167.9-176.60000108.5T95 W126 V154 C168T95-C112 CarbonylContact O-C 3.59Å; T95-C112 WeakPolarHBondContact O-CA 3.45Å; C112-W126 HydrophobicContact CB-CH2 3.97Å; C112-W126 HydrophobicContact CB-CZ2 3.41Å; C112-W126 VanDerWaalsContact CB-CZ2 3.41Å; C112-V154 WeakPolarHBondContact CB-O 3.43Å; C112-V154 PolarHBondContact N-O 2.02Å; C112-V154 PolarHBondContact O-N 3.34Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.49Å; C112-C168 WeakPolarHBondContact SG-CB 3.23Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.05Å
113S98.6Very high93.7Very high22 Ų2251.4 Ų51.415%0.15427%0.27CS..EExtended strand (participates in β ladder)trans-92.6113.5178.1-54.40000109V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.37Å; T95-S113 PolarHBondContact N-O 2.79Å; T95-S113 PolarHBondContact O-N 3.02Å; S113-L153 WeakPolarHBondContact OG-CD2 3.32Å
114V98.8Very high94.7Very high0 Ų050.5 Ų50.50%026%0.26CS..EExtended strand (participates in β ladder)trans-112.9111.8-179.5-170.90000108P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.51Å; P92-V114 HydrophobicContact CG-CG1 4.31Å; T93-V114 WeakPolarHBondContact O-CA 3.48Å; V94-V114 HydrophobicContact CG1-CG2 4.47Å; V94-V114 HydrophobicContact CG2-CG1 4.33Å; V114-F117 HydrophobicContact CB-CE1 4.45Å; V114-F117 HydrophobicContact CG1-CD1 3.97Å; V114-F117 HydrophobicContact CG1-CE1 3.98Å; V114-F117 WeakPolarHBondContact O-CE1 3.45Å; V114-I122 HydrophobicContact CG1-CD1 3.47Å; V114-I122 VanDerWaalsContact CG1-CD1 3.47Å; V114-V124 HydrophobicContact CG2-CG1 4.34Å; V114-V124 HydrophobicContact CG2-CG2 4.02Å; V114-Q151 CarbonylContact O-C 3.59Å; V114-Q151 VanDerWaalsContact O-CA 3.26Å; V114-Q151 WeakPolarHBondContact O-CA 3.06Å; V114-I152 HydrophobicContact CB-CG2 3.93Å; V114-I152 PolarHBondContact N-O 3.15Å; V114-I152 PolarHBondContact O-N 3.17Å; V114-V170 HydrophobicContact CG1-CG1 4.04Å; V114-V170 HydrophobicContact CG1-CG2 4.49Å; V114-V170 HydrophobicContact CG2-CG2 3.83Å
115T98.7Very high95.8Very high29 Ų2949 Ų4918%0.17825%0.248CC..EExtended strand (participates in β ladder)trans-128.8160-164.150.50000112.2P92 T93 F117 Q151P92-T115 CarbonylContact C-O 3.56Å; P92-T115 VanDerWaalsContact CA-O 3.3Å; P92-T115 WeakPolarHBondContact CA-O 3.4Å; T93-T115 PolarHBondContact N-O 2.81Å; T93-T115 PolarHBondContact O-N 3.01Å; T93-T115 PolarHBondContact O-OG1 3.02Å; T115-F117 VanDerWaalsContact C-N 3.32Å; T115-F117 PolarHBondContact O-N 2.82Å; T115-Q151 HydrophobicContact CG2-CB 4.08Å
116D98.3Very high96.6Very high78 Ų7843.4 Ų43.442%0.41722%0.218SC..EExtended strand (participates in β ladder)trans58.631.6169.1-53.5-30.8000116.2V90 F150V90-D116 WeakPolarHBondContact CG1-O 3.45Å; D116-F150 PolarHBondContact N-O 3.34Å; D116-F150 VanDerWaalsContact N-O 3.13Å
117F98.8Very high97.3Very high0 Ų039.1 Ų39.10%020%0.198CC..EExtended strand (participates in β ladder)trans-103.8158.5-177.365.1-90000114.4V90 P92 V114 T115 P119 I122 L142 T149 F150 I152 H172V90-F117 WeakPolarHBondContact O-CA 3.48Å; P92-F117 HydrophobicContact CB-CB 3.77Å; P92-F117 HydrophobicContact CB-CD1 4.15Å; P92-F117 HydrophobicContact CB-CG 4.26Å; P92-F117 HydrophobicContact CG-CB 4.41Å; V114-F117 HydrophobicContact CB-CE1 4.45Å; V114-F117 HydrophobicContact CG1-CD1 3.97Å; V114-F117 HydrophobicContact CG1-CE1 3.98Å; V114-F117 WeakPolarHBondContact O-CE1 3.45Å; T115-F117 VanDerWaalsContact C-N 3.32Å; T115-F117 PolarHBondContact O-N 2.82Å; F117-P119 WeakPolarHBondContact CD2-O 3.44Å; F117-I122 HydrophobicContact CD1-CD1 3.92Å; F117-I122 HydrophobicContact CD2-CB 4.47Å; F117-I122 HydrophobicContact CD2-CD1 3.88Å; F117-I122 HydrophobicContact CE1-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CB 3.81Å; F117-I122 HydrophobicContact CE2-CD1 3.7Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.87Å; F117-I122 HydrophobicContact CG-CD1 3.99Å; F117-I122 HydrophobicContact CZ-CB 4.13Å; F117-I122 HydrophobicContact CZ-CD1 3.62Å; F117-I122 HydrophobicContact CZ-CG1 4.49Å; F117-I122 HydrophobicContact CZ-CG2 3.77Å; F117-L142 HydrophobicContact CE2-CD1 4.08Å; F117-L142 HydrophobicContact CZ-CD1 3.6Å; F117-T149 CarbonylContact O-C 3.49Å; F117-T149 WeakPolarHBondContact O-CA 3.46Å; F117-F150 VanDerWaalsContact CD1-O 3.23Å; F117-F150 WeakPolarHBondContact CD1-O 3.24Å; F117-F150 HydrophobicContact CD2-CB 4.15Å; F117-F150 HydrophobicContact CE1-CB 4.27Å; F117-F150 WeakPolarHBondContact CE1-O 3.37Å; F117-F150 HydrophobicContact CE2-CB 3.73Å; F117-F150 HydrophobicContact CZ-CB 3.8Å; F117-F150 PolarHBondContact N-O 3.4Å; F117-F150 PolarHBondContact O-N 3.23Å; F117-I152 HydrophobicContact CE1-CG2 4.06Å; F117-I152 HydrophobicContact CZ-CG2 4.05Å; F117-H172 AromaticContact CD2-CD2 3.87Å; F117-H172 AromaticContact CD2-NE2 3.64Å
118Y98.6Very high97.7Very high31 Ų3137 Ų3712%0.12219%0.185CC..BIsolated β-bridgetrans-155136.3171.7-173.5-81.3000110.4T85 R88 R89 V90 W148 F150 H172T85-Y118 WeakPolarHBondContact CG2-OH 3.34Å; R88-Y118 HydrophobicContact CB-CD1 3.85Å; R88-Y118 HydrophobicContact CB-CE1 3.8Å; R88-Y118 HydrophobicContact CG-CD1 3.65Å; R88-Y118 HydrophobicContact CG-CE1 4.04Å; R88-Y118 HydrophobicContact CG-CG 4.32Å; R88-Y118 WeakPolarHBondContact O-CD1 3.25Å; R89-Y118 CarbonylContact C-O 3.56Å; R89-Y118 WeakPolarHBondContact CA-O 3.47Å; V90-Y118 PolarHBondContact N-O 2.91Å; V90-Y118 PolarHBondContact O-N 2.97Å; V90-Y118 VanDerWaalsContact O-N 3.14Å; Y118-W148 WeakPolarHBondContact CD2-O 3.43Å; Y118-W148 HydrophobicContact CE2-CE3 4.06Å; 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 3.89Å; Y118-F150 HydrophobicContact CE2-CE2 3.89Å; Y118-H172 VanDerWaalsContact C-CE1 3.4Å; Y118-H172 PolarHBondContact O-CE1 2.91Å
119P98.4Very high97.9Very high27 Ų2739.8 Ų39.818%0.17520%0.2CC..SBendcis-80.1-17810.434.1-38.9000114.6F117 Q121 H172 P173F117-P119 WeakPolarHBondContact CD2-O 3.44Å; P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 PolarHBondContact O-N 3.01Å; P119-H172 PolarHBondContact O-NE2 3.04Å; P119-P173 HydrophobicContact CG-CG 4.43Å
120A98.1Very high97.9Very high39 Ų3945 Ų4532%0.32223%0.228SC..SBendtrans-61.2-28.8-178.700000114.9I122 L142 F150A120-I122 PolarHBondContact O-N 3.28Å; A120-L142 HydrophobicContact CB-CD2 3.54Å; A120-L142 WeakPolarHBondContact O-CD2 3.13Å; A120-F150 HydrophobicContact CB-CD1 4.34Å; A120-F150 HydrophobicContact CB-CD2 4.11Å; A120-F150 HydrophobicContact CB-CE1 4Å; A120-F150 HydrophobicContact CB-CE2 3.75Å; A120-F150 HydrophobicContact CB-CG 4.39Å; A120-F150 HydrophobicContact CB-CZ 3.69Å
121Q97.8Very high98Very high147 Ų14751.7 Ų51.769%0.68726%0.259SS*.  trans-71.3118.9-176.7180-175.18.200110.2P119 H172 P173P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 PolarHBondContact O-N 3.01Å; Q121-H172 PolarHBondContact O-CD2 2.99Å; Q121-P173 WeakPolarHBondContact O-CD 3.44Å
122I98.6Very high97.9Very high35 Ų3555.2 Ų55.218%0.17928%0.275CS..  trans-144.5154.7179-165.3159.9000110.2V114 F117 A120 V124 I152 V170 H172V114-I122 HydrophobicContact CG1-CD1 3.47Å; V114-I122 VanDerWaalsContact CG1-CD1 3.47Å; F117-I122 HydrophobicContact CD1-CD1 3.92Å; F117-I122 HydrophobicContact CD2-CB 4.47Å; F117-I122 HydrophobicContact CD2-CD1 3.88Å; F117-I122 HydrophobicContact CE1-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CB 3.81Å; F117-I122 HydrophobicContact CE2-CD1 3.7Å; F117-I122 HydrophobicContact CE2-CG1 4.37Å; F117-I122 HydrophobicContact CE2-CG2 3.87Å; F117-I122 HydrophobicContact CG-CD1 3.99Å; F117-I122 HydrophobicContact CZ-CB 4.13Å; F117-I122 HydrophobicContact CZ-CD1 3.62Å; F117-I122 HydrophobicContact CZ-CG1 4.49Å; F117-I122 HydrophobicContact CZ-CG2 3.77Å; A120-I122 PolarHBondContact O-N 3.28Å; I122-V124 HydrophobicContact CD1-CG2 4.37Å; I122-V124 HydrophobicContact CG1-CG2 4.13Å; I122-I152 HydrophobicContact CG2-CG2 4.21Å; I122-V170 HydrophobicContact CD1-CG1 3.87Å; I122-V170 HydrophobicContact CG1-CG1 4.13Å; I122-H172 HydrophobicContact CD1-CB 4.47Å; I122-H172 HydrophobicContact CG1-CB 4.28Å
123K98.6Very high97.9Very high97 Ų9757.2 Ų57.242%0.42228%0.284SS..EExtended strand (participates in β ladder)trans-131.2124.6172.3178.5-176.6172.7-1480109E171K123-E171 HydrophobicContact CB-CB 4.23Å; K123-E171 PolarHBondContact N-O 3.14Å; K123-E171 IonicContact NZ-OE1 2.87Å; K123-E171 PolarHBondContact NZ-OE1 3.18Å; K123-E171 IonicContact NZ-OE2 3.36Å; K123-E171 PolarHBondContact NZ-OE2 2.9Å; K123-E171 PolarHBondContact O-N 2.98Å
124V98.7Very high97.8Very high27 Ų2761 Ų6116%0.16431%0.306CS..EExtended strand (participates in β ladder)trans-126.5130.5-176.8-1770000107.8V114 I122 I152 V154 C168 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.34Å; V114-V124 HydrophobicContact CG2-CG2 4.02Å; I122-V124 HydrophobicContact CD1-CG2 4.37Å; I122-V124 HydrophobicContact CG1-CG2 4.13Å; V124-I152 HydrophobicContact CG2-CG2 4.34Å; V124-V154 HydrophobicContact CB-CB 4.42Å; V124-V154 HydrophobicContact CB-CG2 3.78Å; V124-V154 HydrophobicContact CG1-CB 3.8Å; V124-V154 HydrophobicContact CG1-CG1 4.19Å; V124-V154 HydrophobicContact CG1-CG2 3.67Å; V124-V154 HydrophobicContact CG2-CG2 4.23Å; V124-C168 VanDerWaalsContact CG1-SG 3.58Å; V124-H169 CarbonylContact C-O 3.56Å; V124-H169 WeakPolarHBondContact CA-O 3.41Å; V124-V170 HydrophobicContact CG1-CG2 4.21Å; V124-V170 HydrophobicContact CG2-CG1 4.43Å; V124-V170 HydrophobicContact CG2-CG2 4.27Å
125R98.6Very high97.7Very high56 Ų5666.6 Ų66.621%0.21134%0.34CS..EExtended strand (participates in β ladder)trans-133.2148.8-177.8-68.2-173.3-78.3161.41.3110.5F127 E132 H169 E171R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.76Å; R125-E132 WeakPolarHBondContact CD-OE1 3Å; R125-E132 IonicContact CZ-OE2 2.65Å; R125-E132 IonicContact NH1-OE2 2.82Å; R125-E132 PolarHBondContact NH1-OE2 3.33Å; R125-H169 HydrophobicContact CB-CB 4.44Å; R125-H169 PolarHBondContact N-O 3Å; R125-H169 PolarHBondContact NH2-CE1 2.82Å; R125-H169 PolarHBondContact O-N 2.92Å; R125-E171 IonicContact CZ-OE1 3.38Å; R125-E171 IonicContact NE-OE1 3.09Å; R125-E171 PolarHBondContact NE-OE1 2.88Å; R125-E171 IonicContact NH2-OE1 2.64Å; R125-E171 PolarHBondContact NH2-OE1 3.13Å
126W98.5Very high97.5Very high2 Ų266.3 Ų66.31%0.00834%0.343CS..EExtended strand (participates in β ladder)trans-103.3143.8172.5-83.3109.4000110.3I96 L110 C112 E132 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.9Å; I96-W126 HydrophobicContact CD1-CZ3 3.92Å; I96-W126 HydrophobicContact CG1-CH2 4.06Å; I96-W126 HydrophobicContact CG2-CH2 3.85Å; L110-W126 HydrophobicContact CB-CH2 4.18Å; L110-W126 HydrophobicContact CB-CZ2 4.39Å; L110-W126 HydrophobicContact CD2-CH2 3.49Å; L110-W126 VanDerWaalsContact CD2-CH2 3.49Å; L110-W126 HydrophobicContact CD2-CZ2 4.44Å; L110-W126 HydrophobicContact CD2-CZ3 3.56Å; L110-W126 HydrophobicContact CG-CH2 3.64Å; L110-W126 HydrophobicContact CG-CZ2 4.27Å; L110-W126 HydrophobicContact CG-CZ3 4.24Å; C112-W126 HydrophobicContact CB-CH2 3.97Å; C112-W126 HydrophobicContact CB-CZ2 3.41Å; C112-W126 VanDerWaalsContact CB-CZ2 3.41Å; W126-E132 WeakPolarHBondContact O-CA 3.34Å; W126-E133 HydrophobicContact CB-CB 4.37Å; W126-E133 PolarHBondContact O-N 3.16Å; W126-V137 HydrophobicContact CB-CG2 4.26Å; W126-V137 HydrophobicContact CG-CG2 4.48Å; W126-V154 PolarHBondContact NE1-O 2.89Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; W126-L156 HydrophobicContact CB-CD2 4.19Å; W126-L156 HydrophobicContact CD2-CB 3.93Å; W126-L156 HydrophobicContact CD2-CD2 4.11Å; W126-L156 HydrophobicContact CE3-CD2 4.18Å; W126-L156 HydrophobicContact CG-CB 3.9Å; W126-L156 HydrophobicContact CG-CD2 4.14Å; W126-L156 HydrophobicContact CG-CG 4.47Å; W126-L156 HydrophobicContact CZ2-CB 4.44Å; W126-T167 WeakPolarHBondContact CA-O 3.43Å; W126-T167 VanDerWaalsContact CE3-O 3.23Å; W126-C168 HydrophobicContact CE3-CB 4.28Å; W126-C168 HydrophobicContact CH2-CB 4.07Å; W126-C168 HydrophobicContact CZ2-CB 4.44Å; W126-C168 HydrophobicContact CZ3-CB 3.98Å
127F98.3Very high97.4Very high32 Ų3264.9 Ų64.914%0.1434%0.337CS..EExtended strand (participates in β ladder)trans-131.6149.6169.2-63-110.5000109.3R125 Q131 E132 Y166 T167 H169R125-F127 HydrophobicContact CB-CD2 4.45Å; R125-F127 HydrophobicContact CB-CE2 3.76Å; F127-Q131 CarbonylContact C-O 3.5Å; F127-Q131 WeakPolarHBondContact CA-O 3.41Å; F127-E132 HydrophobicContact CD1-CB 3.92Å; F127-E132 HydrophobicContact CE1-CB 3.6Å; F127-E132 HydrophobicContact CE1-CG 4.15Å; F127-E132 HydrophobicContact CE2-CG 4.39Å; F127-E132 HydrophobicContact CZ-CB 3.98Å; F127-E132 HydrophobicContact CZ-CG 4.02Å; F127-Y166 WeakPolarHBondContact O-CA 3.42Å; F127-T167 WeakPolarHBondContact CB-OG1 3.42Å; F127-T167 PolarHBondContact N-O 2.84Å; F127-T167 PolarHBondContact O-N 3.17Å; F127-H169 HydrophobicContact CD2-CB 4Å; F127-H169 HydrophobicContact CE2-CB 3.72Å; F127-H169 AromaticContact CE2-ND1 3.57Å; F127-H169 AromaticContact CZ-ND1 3.95Å
128R96.8Very high97.4Very high84 Ų8468.6 Ų68.632%0.31736%0.36SS..EExtended strand (participates in β ladder)trans-127.3122.5168.9-177.7176.563.3121-0.3108.2D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.11Å; R128-Q131 PolarHBondContact N-O 2.92Å; R128-Q131 PolarHBondContact O-N 2.86Å; R128-E133 HydrophobicContact CB-CG 3.64Å; R128-E133 IonicContact CZ-OE1 2.8Å; R128-E133 IonicContact NE-OE1 3.74Å; R128-E133 PolarHBondContact NE-OE1 2.86Å; R128-E133 IonicContact NH2-OE1 2.67Å; R128-E133 PolarHBondContact NH2-OE1 2.77Å; R128-E133 VanDerWaalsContact NH2-OE1 3.17Å; R128-D164 IonicContact NH1-OD1 2.66Å; R128-V165 WeakPolarHBondContact CA-O 3.09Å; R128-Y166 HydrophobicContact CB-CD1 4.13Å; R128-Y166 HydrophobicContact CB-CE1 4.11Å; R128-Y166 VanDerWaalsContact CD-CE1 3.47Å; R128-Y166 HydrophobicContact CG-CD1 4.12Å; R128-Y166 HydrophobicContact CG-CE1 3.79Å
129N95.5Very high97.3Very high70 Ų7070.5 Ų70.537%0.37438%0.378SS..THydrogen-bonded Turntrans49.149-177.7-52.6-36.1000111.8Q131 D164 V165N129-Q131 PolarHBondContact O-N 3.31Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; N129-D164 PolarHBondContact ND2-OD1 3.46Å; N129-V165 PolarHBondContact N-O 2.86Å; N129-V165 PolarHBondContact OD1-N 2.89Å
130D94.3Very high97.3Very high149 Ų14970.8 Ų70.880%0.79738%0.379SS*.THydrogen-bonded Turntrans63.78.1-177.8-56.8-44.8000116.7R128R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.11Å
131Q96.8Very high97.3Very high143 Ų14374.1 Ų74.167%0.66840%0.397SS*.EExtended strand (participates in β ladder)trans-102.5129.3173.9-61.6-170.4-5.600110.7F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.5Å; F127-Q131 WeakPolarHBondContact CA-O 3.41Å; R128-Q131 PolarHBondContact N-O 2.92Å; R128-Q131 PolarHBondContact O-N 2.86Å; N129-Q131 PolarHBondContact O-N 3.31Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; Q131-E133 PolarHBondContact O-N 2.86Å
132E97.8Very high97.3Very high92 Ų9270.6 Ų70.643%0.4338%0.383SS..EExtended strand (participates in β ladder)trans-65.2121.7-179.5-170169.5158.200110.4R125 W126 F127 T134R125-E132 WeakPolarHBondContact CD-OE1 3Å; R125-E132 IonicContact CZ-OE2 2.65Å; R125-E132 IonicContact NH1-OE2 2.82Å; R125-E132 PolarHBondContact NH1-OE2 3.33Å; W126-E132 WeakPolarHBondContact O-CA 3.34Å; F127-E132 HydrophobicContact CD1-CB 3.92Å; F127-E132 HydrophobicContact CE1-CB 3.6Å; F127-E132 HydrophobicContact CE1-CG 4.15Å; F127-E132 HydrophobicContact CE2-CG 4.39Å; F127-E132 HydrophobicContact CZ-CB 3.98Å; F127-E132 HydrophobicContact CZ-CG 4.02Å; E132-T134 HydrophobicContact CG-CG2 4.39Å
133E97.1Very high97.3Very high42 Ų4272 Ų7220%0.19639%0.39CS..EExtended strand (participates in β ladder)trans-98.4121.1177.9-69.6-71.8-173.700109W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.37Å; W126-E133 PolarHBondContact O-N 3.16Å; R128-E133 HydrophobicContact CB-CG 3.64Å; R128-E133 IonicContact CZ-OE1 2.8Å; R128-E133 IonicContact NE-OE1 3.74Å; R128-E133 PolarHBondContact NE-OE1 2.86Å; R128-E133 IonicContact NH2-OE1 2.67Å; R128-E133 PolarHBondContact NH2-OE1 2.77Å; R128-E133 VanDerWaalsContact NH2-OE1 3.17Å; Q131-E133 PolarHBondContact O-N 2.86Å; E133-V137 WeakPolarHBondContact O-CG2 3.49Å; E133-L156 HydrophobicContact CB-CD1 4.13Å
134T96.9Very high97.2Very high102 Ų10276 Ų7663%0.62640%0.402SS*.  trans-117.8-21.3177.654.50000112.5E132E132-T134 HydrophobicContact CG-CG2 4.39Å
135T96.3Very high97.2Very high116 Ų11677.3 Ų77.371%0.71241%0.408SS*.THydrogen-bonded Turntrans-80136.3176.6-59.30000109.3V137T135-V137 PolarHBondContact O-N 2.96Å
136G94.4Very high97.1Very high23 Ų2377.9 Ų77.924%0.23743%0.432CS..THydrogen-bonded Turntrans74.27.8-177.800000114.3E157G136-E157 PolarHBondContact O-N 3.39Å
137V97.8Very high97Very high49 Ų4982 Ų8230%0.29745%0.454SS..EExtended strand (participates in β ladder)trans-86.6125.8174.3179.70000110.4W126 E133 T135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.26Å; W126-V137 HydrophobicContact CG-CG2 4.48Å; E133-V137 WeakPolarHBondContact O-CG2 3.49Å; T135-V137 PolarHBondContact O-N 2.96Å; V137-V154 HydrophobicContact CG1-CG1 3.69Å; V137-M155 CarbonylContact C-O 3.51Å; V137-M155 VanDerWaalsContact CA-O 3.27Å; V137-M155 WeakPolarHBondContact CA-O 3.15Å; V137-L156 HydrophobicContact CG2-CD1 3.7Å
138V97.1Very high97Very high77 Ų7787.2 Ų87.247%0.46747%0.473SS..EExtended strand (participates in β ladder)trans-130.3138.8177.3-176.90000109.2M155V138-M155 HydrophobicContact CB-CE 4.43Å; V138-M155 HydrophobicContact CG1-CE 4.23Å; V138-M155 PolarHBondContact N-O 3.2Å; V138-M155 PolarHBondContact O-N 2.83Å
139S97.5Very high97.1Very high72 Ų7283.9 Ų83.950%0.50346%0.462SS..EExtended strand (participates in β ladder)trans-120.7151.3176.161.30000112.3L153S139-L153 VanDerWaalsContact CA-O 3.29Å; S139-L153 WeakPolarHBondContact CA-O 3.37Å
140T97.5Very high97.2Very high33 Ų3381 Ų8120%0.20245%0.446CS..PPolyproline II helixtrans-69.9159.6164.161.70000109.9L153 M155T140-L153 HydrophobicContact CG2-CB 3.86Å; T140-L153 HydrophobicContact CG2-CD1 4.21Å; T140-L153 HydrophobicContact CG2-CG 4.25Å; T140-L153 PolarHBondContact N-O 2.83Å; T140-L153 PolarHBondContact OG1-N 2.86Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å; T140-M155 HydrophobicContact CG2-CE 4.28Å
141P98.1Very high97.4Very high109 Ų10976.7 Ų76.771%0.70842%0.421SS*.PPolyproline II helixtrans-53154.7157.5-21.633.5000110.3I143P141-I143 PolarHBondContact O-N 3.33Å
142L98Very high97.5Very high72 Ų7270.8 Ų70.838%0.37739%0.394SS..PPolyproline II helixtrans-64.2124.1171.5-173.372.8000109.5F117 A120 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.08Å; F117-L142 HydrophobicContact CZ-CD1 3.6Å; A120-L142 HydrophobicContact CB-CD2 3.54Å; A120-L142 WeakPolarHBondContact O-CD2 3.13Å; L142-F150 HydrophobicContact CD1-CB 4.01Å; L142-F150 HydrophobicContact CD1-CD1 4.45Å; L142-F150 HydrophobicContact CD2-CD1 3.66Å; L142-F150 HydrophobicContact CD2-CE1 4.06Å; L142-F150 HydrophobicContact CD2-CG 4.2Å; L142-F150 HydrophobicContact CG-CB 4.33Å; L142-F150 HydrophobicContact CG-CD1 3.86Å; L142-F150 HydrophobicContact CG-CG 4.39Å; L142-I152 HydrophobicContact CD1-CB 4.27Å
143I98.3Very high97.5Very high65 Ų6568.8 Ų68.833%0.33339%0.386SS..EExtended strand (participates in β ladder)trans-97.7130.7-177.1-57.7169000108.5P141 F150 Q151P141-I143 PolarHBondContact O-N 3.33Å; I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.49Å; I143-Q151 HydrophobicContact CB-CG 3.57Å; I143-Q151 HydrophobicContact CD1-CG 4.06Å; I143-Q151 HydrophobicContact CG1-CG 4.33Å; I143-Q151 HydrophobicContact CG2-CG 3.84Å; I143-Q151 PolarHBondContact N-O 3.25Å; I143-Q151 PolarHBondContact O-N 2.72Å
144R98Very high97.6Very high180 Ų18067.1 Ų67.168%0.67938%0.378SS*.EExtended strand (participates in β ladder)trans-98.1120.5174.1-177.9-175-67.3-95.80.4109.2F150R144-F150 HydrophobicContact CB-CD1 4.19Å; R144-F150 HydrophobicContact CB-CE1 4Å; R144-F150 HydrophobicContact CG-CE1 4.08Å
145N97.4Very high97.7Very high55 Ų5564 Ų6429%0.29436%0.357SS..  trans-77.6-21-174.6-67.5-18.7000113.7D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.24Å; N145-D147 WeakPolarHBondContact CB-OD1 3.27Å; N145-T149 PolarHBondContact N-O 2.68Å; N145-T149 VanDerWaalsContact N-O 3.14Å; N145-T149 PolarHBondContact ND2-OG1 2.85Å; N145-Q151 PolarHBondContact OD1-NE2 2.99Å
146G96.8Very high97.7Very high68 Ų6858.7 Ų58.770%0.70132%0.324SS*.SBendtrans91.4-0.8-178.400000114.4
147D97.5Very high97.8Very high90 Ų9062.7 Ų62.748%0.48134%0.337SS..SBendtrans-117.223-178.666.5-7.2000112.8N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.24Å; N145-D147 WeakPolarHBondContact CB-OD1 3.27Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.34Å; D147-T149 PolarHBondContact OD1-N 3.42Å; D147-T149 PolarHBondContact OD1-OG1 3.29Å
148W97.1Very high97.6Very high141 Ų14161 Ų6153%0.53433%0.326SS..SBendtrans67.624.1-173.3-58.978.9000115.2T85 Y118T85-W148 HydrophobicContact CG2-CE3 4.46Å; T85-W148 HydrophobicContact CG2-CH2 4.16Å; T85-W148 HydrophobicContact CG2-CZ3 3.52Å; Y118-W148 WeakPolarHBondContact CD2-O 3.43Å; Y118-W148 HydrophobicContact CE2-CE3 4.06Å
149T98.4Very high97.3Very high13 Ų1360.2 Ų60.28%0.0832%0.322CS..  trans-121.6163.3166.770.20000112.1F117 N145 D147F117-T149 CarbonylContact O-C 3.49Å; F117-T149 WeakPolarHBondContact O-CA 3.46Å; N145-T149 PolarHBondContact N-O 2.68Å; N145-T149 VanDerWaalsContact N-O 3.14Å; N145-T149 PolarHBondContact ND2-OG1 2.85Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.34Å; D147-T149 PolarHBondContact OD1-N 3.42Å; D147-T149 PolarHBondContact OD1-OG1 3.29Å
150F98.8Very high96.9Very high10 Ų1056.9 Ų56.94%0.04430%0.298CS..EExtended strand (participates in β ladder)trans-124.3160.2175.8-63-87.5000110.6D116 F117 Y118 A120 L142 I143 R144D116-F150 PolarHBondContact N-O 3.34Å; D116-F150 VanDerWaalsContact N-O 3.13Å; F117-F150 VanDerWaalsContact CD1-O 3.23Å; F117-F150 WeakPolarHBondContact CD1-O 3.24Å; F117-F150 HydrophobicContact CD2-CB 4.15Å; F117-F150 HydrophobicContact CE1-CB 4.27Å; F117-F150 WeakPolarHBondContact CE1-O 3.37Å; F117-F150 HydrophobicContact CE2-CB 3.73Å; F117-F150 HydrophobicContact CZ-CB 3.8Å; F117-F150 PolarHBondContact N-O 3.4Å; F117-F150 PolarHBondContact O-N 3.23Å; 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 3.89Å; Y118-F150 HydrophobicContact CE2-CE2 3.89Å; A120-F150 HydrophobicContact CB-CD1 4.34Å; A120-F150 HydrophobicContact CB-CD2 4.11Å; A120-F150 HydrophobicContact CB-CE1 4Å; A120-F150 HydrophobicContact CB-CE2 3.75Å; A120-F150 HydrophobicContact CB-CG 4.39Å; A120-F150 HydrophobicContact CB-CZ 3.69Å; L142-F150 HydrophobicContact CD1-CB 4.01Å; L142-F150 HydrophobicContact CD1-CD1 4.45Å; L142-F150 HydrophobicContact CD2-CD1 3.66Å; L142-F150 HydrophobicContact CD2-CE1 4.06Å; L142-F150 HydrophobicContact CD2-CG 4.2Å; L142-F150 HydrophobicContact CG-CB 4.33Å; L142-F150 HydrophobicContact CG-CD1 3.86Å; L142-F150 HydrophobicContact CG-CG 4.39Å; I143-F150 VanDerWaalsContact O-CA 3.25Å; I143-F150 WeakPolarHBondContact O-CA 3.49Å; R144-F150 HydrophobicContact CB-CD1 4.19Å; R144-F150 HydrophobicContact CB-CE1 4Å; R144-F150 HydrophobicContact CG-CE1 4.08Å
151Q98.6Very high96.5Very high58 Ų5860.8 Ų60.827%0.27131%0.314SS..EExtended strand (participates in β ladder)trans-141.1154169.564.8-179.9-57.500110.8V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.59Å; V114-Q151 VanDerWaalsContact O-CA 3.26Å; V114-Q151 WeakPolarHBondContact O-CA 3.06Å; T115-Q151 HydrophobicContact CG2-CB 4.08Å; I143-Q151 HydrophobicContact CB-CG 3.57Å; I143-Q151 HydrophobicContact CD1-CG 4.06Å; I143-Q151 HydrophobicContact CG1-CG 4.33Å; I143-Q151 HydrophobicContact CG2-CG 3.84Å; I143-Q151 PolarHBondContact N-O 3.25Å; I143-Q151 PolarHBondContact O-N 2.72Å; N145-Q151 PolarHBondContact OD1-NE2 2.99Å
152I98.7Very high96.2Very high20 Ų2067 Ų6710%0.10332%0.323CS..EExtended strand (participates in β ladder)trans-147.4141.3174.1-171.4168.6000109.4V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.93Å; V114-I152 PolarHBondContact N-O 3.15Å; V114-I152 PolarHBondContact O-N 3.17Å; F117-I152 HydrophobicContact CE1-CG2 4.06Å; F117-I152 HydrophobicContact CZ-CG2 4.05Å; I122-I152 HydrophobicContact CG2-CG2 4.21Å; V124-I152 HydrophobicContact CG2-CG2 4.34Å; L142-I152 HydrophobicContact CD1-CB 4.27Å; I152-V154 HydrophobicContact CD1-CG2 4.35Å; I152-V154 HydrophobicContact CG1-CG2 4.2Å
153L98.4Very high95.8Very high49 Ų4966.7 Ų66.726%0.25734%0.338SS..EExtended strand (participates in β ladder)trans-107.9127.8171.8-52177.5000108.3V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.33Å; S113-L153 WeakPolarHBondContact OG-CD2 3.32Å; S139-L153 VanDerWaalsContact CA-O 3.29Å; S139-L153 WeakPolarHBondContact CA-O 3.37Å; T140-L153 HydrophobicContact CG2-CB 3.86Å; T140-L153 HydrophobicContact CG2-CD1 4.21Å; T140-L153 HydrophobicContact CG2-CG 4.25Å; T140-L153 PolarHBondContact N-O 2.83Å; T140-L153 PolarHBondContact OG1-N 2.86Å; T140-L153 VanDerWaalsContact OG1-N 3.12Å
154V98.4Very high95.6Very high7 Ų764.9 Ų64.94%0.04233%0.329CS..EExtended strand (participates in β ladder)trans-120.9116.8175.9-173.70000108.9C112 V124 W126 V137 I152C112-V154 WeakPolarHBondContact CB-O 3.43Å; C112-V154 PolarHBondContact N-O 2.02Å; C112-V154 PolarHBondContact O-N 3.34Å; V124-V154 HydrophobicContact CB-CB 4.42Å; V124-V154 HydrophobicContact CB-CG2 3.78Å; V124-V154 HydrophobicContact CG1-CB 3.8Å; V124-V154 HydrophobicContact CG1-CG1 4.19Å; V124-V154 HydrophobicContact CG1-CG2 3.67Å; V124-V154 HydrophobicContact CG2-CG2 4.23Å; W126-V154 PolarHBondContact NE1-O 2.89Å; W126-V154 VanDerWaalsContact NE1-O 3.11Å; V137-V154 HydrophobicContact CG1-CG1 3.69Å; I152-V154 HydrophobicContact CD1-CG2 4.35Å; I152-V154 HydrophobicContact CG1-CG2 4.2Å
155M98.1Very high95.5Very high37 Ų3758.7 Ų58.718%0.18231%0.311CS..EExtended strand (participates in β ladder)trans-110.8139.9-167.7-63.1162.9-75.100109.7L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD1-CB 3.7Å; L109-M155 HydrophobicContact CD2-CB 3.86Å; L109-M155 HydrophobicContact CD2-CG 3.94Å; L109-M155 HydrophobicContact CD2-SD 3.82Å; L109-M155 HydrophobicContact CG-CB 3.83Å; L109-M155 HydrophobicContact CG-CG 4.33Å; L110-M155 CarbonylContact O-C 3.58Å; L110-M155 VanDerWaalsContact O-CA 3.25Å; L110-M155 WeakPolarHBondContact O-CA 3.4Å; V111-M155 HydrophobicContact CB-CG 4.41Å; V111-M155 HydrophobicContact CG1-CG 4.01Å; V111-M155 HydrophobicContact CG2-CG 4.1Å; V137-M155 CarbonylContact C-O 3.51Å; V137-M155 VanDerWaalsContact CA-O 3.27Å; V137-M155 WeakPolarHBondContact CA-O 3.15Å; V138-M155 HydrophobicContact CB-CE 4.43Å; V138-M155 HydrophobicContact CG1-CE 4.23Å; V138-M155 PolarHBondContact N-O 3.2Å; V138-M155 PolarHBondContact O-N 2.83Å; T140-M155 HydrophobicContact CG2-CE 4.28Å
156L98Very high95.5Very high4 Ų456.4 Ų56.42%0.02130%0.299CS..EExtended strand (participates in β ladder)trans-120.1119.6176174.567.4000110.1L109 L110 W126 E133 V137 Y166L109-L156 WeakPolarHBondContact CA-O 3.37Å; L110-L156 PolarHBondContact N-O 3.24Å; L110-L156 PolarHBondContact O-N 3.08Å; W126-L156 HydrophobicContact CB-CD2 4.19Å; W126-L156 HydrophobicContact CD2-CB 3.93Å; W126-L156 HydrophobicContact CD2-CD2 4.11Å; W126-L156 HydrophobicContact CE3-CD2 4.18Å; W126-L156 HydrophobicContact CG-CB 3.9Å; W126-L156 HydrophobicContact CG-CD2 4.14Å; W126-L156 HydrophobicContact CG-CG 4.47Å; W126-L156 HydrophobicContact CZ2-CB 4.44Å; E133-L156 HydrophobicContact CB-CD1 4.13Å; V137-L156 HydrophobicContact CG2-CD1 3.7Å; L156-Y166 HydrophobicContact CD2-CD1 3.66Å; L156-Y166 HydrophobicContact CD2-CE1 3.92Å
157E96.3Very high95.6Very high107 Ų10753.9 Ų53.950%0.527%0.27SS..EExtended strand (participates in β ladder)trans-67.4128.4168.1-69.7-179179.500109.8L109 G136L109-E157 HydrophobicContact CD1-CG 3.91Å; G136-E157 PolarHBondContact O-N 3.39Å
158M91.9Very high95.6Very high13 Ų1349.6 Ų49.66%0.06425%0.247CC..EExtended strand (participates in β ladder)trans-151162.1-173.961.688.375.300112.2H107 N108 L110 P160 Y166 W183H107-M158 WeakPolarHBondContact CA-O 3.03Å; N108-M158 HydrophobicContact CB-SD 4.03Å; N108-M158 PolarHBondContact N-O 2.98Å; N108-M158 PolarHBondContact O-N 2.87Å; N108-M158 VanDerWaalsContact O-O 3.06Å; L110-M158 HydrophobicContact CB-CG 4.29Å; M158-P160 HydrophobicContact CE-CB 3.52Å; M158-P160 HydrophobicContact CE-CG 4.05Å; M158-P160 HydrophobicContact SD-CB 4.06Å; M158-P160 WeakPolarHBondContact SD-CD 3.4Å; M158-P160 HydrophobicContact SD-CG 3.91Å; M158-Y166 HydrophobicContact CB-CE1 4.02Å; M158-Y166 HydrophobicContact CE-CD2 3.89Å; M158-Y166 HydrophobicContact CE-CE1 4.02Å; M158-Y166 HydrophobicContact CE-CE2 3.19Å; M158-Y166 WeakPolarHBondContact CE-OH 3.48Å; M158-W183 HydrophobicContact CE-CH2 4.21Å; M158-W183 HydrophobicContact CE-CZ3 3.76Å
159T92.6Very high95.7Very high62 Ų6244.3 Ų44.338%0.3823%0.228SC..  trans-130.8100.4169.9-61.90000106.1Q161T159-Q161 PolarHBondContact O-N 2.84Å
160P87.8Confident95.7Very high2 Ų243.7 Ų43.71%0.01322%0.224CC..  trans-65.4127.1-167.320-20.2000110E102 L104 N105 H106 M158 W183E102-P160 HydrophobicContact CG-CG 4.15Å; L104-P160 HydrophobicContact CD2-CB 4.48Å; N105-P160 PolarHBondContact N-O 3.32Å; H106-P160 WeakPolarHBondContact O-CD 3.41Å; M158-P160 HydrophobicContact CE-CB 3.52Å; M158-P160 HydrophobicContact CE-CG 4.05Å; M158-P160 HydrophobicContact SD-CB 4.06Å; M158-P160 WeakPolarHBondContact SD-CD 3.4Å; M158-P160 HydrophobicContact SD-CG 3.91Å; P160-W183 HydrophobicContact CB-CH2 4.45Å
161Q90.1Very high95.7Very high114 Ų11446 Ų4653%0.53324%0.235SC..  trans-106.7153.1167.2-54.4-171.3400109.9T159 G163 D164T159-Q161 PolarHBondContact O-N 2.84Å; Q161-G163 PolarHBondContact O-N 3.3Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.49Å; Q161-D164 PolarHBondContact N-OD2 3.06Å; Q161-D164 PolarHBondContact O-N 3.17Å; Q161-D164 VanDerWaalsContact O-N 3.14Å
162R90.3Very high95.7Very high239 Ų23943.9 Ų43.990%0.90223%0.225SC*.THydrogen-bonded Turntrans-64.2122.3179.2-171.6179.1-172.7-175.72.3109.7
163G91Very high95.7Very high67 Ų6745.8 Ų45.869%0.69124%0.239SC*.THydrogen-bonded Turntrans93.7-1.3179.600000114.4Q161Q161-G163 PolarHBondContact O-N 3.3Å
164D93.4Very high95.7Very high26 Ų2644.3 Ų44.314%0.13923%0.232CC..  trans-66.9137.3164.4-77.4-35.4000109.8R128 N129 Q161 Y166R128-D164 IonicContact NH1-OD1 2.66Å; N129-D164 PolarHBondContact ND2-OD1 3.46Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.49Å; Q161-D164 PolarHBondContact N-OD2 3.06Å; Q161-D164 PolarHBondContact O-N 3.17Å; Q161-D164 VanDerWaalsContact O-N 3.14Å; D164-Y166 HydrophobicContact CB-CD2 4.25Å; D164-Y166 HydrophobicContact CB-CE2 3.51Å; D164-Y166 PolarHBondContact OD2-OH 3.4Å
165V96.1Very high95.6Very high51 Ų5145.3 Ų45.331%0.30924%0.237SC..  trans-118.8122172.9179.60000107.8R128 N129 T167 E182R128-V165 WeakPolarHBondContact CA-O 3.09Å; N129-V165 PolarHBondContact N-O 2.86Å; N129-V165 PolarHBondContact OD1-N 2.89Å; V165-T167 HydrophobicContact CG1-CG2 4.31Å; V165-E182 HydrophobicContact CG1-CG 3.39Å
166Y97Very high95.6Very high7 Ų752.4 Ų52.43%0.02727%0.27CS..EExtended strand (participates in β ladder)trans-107133179.4-65.4-92.8000109.8L110 F127 R128 L156 M158 D164 E182 W183L110-Y166 HydrophobicContact CD2-CD1 4.4Å; L110-Y166 HydrophobicContact CD2-CG 3.93Å; F127-Y166 WeakPolarHBondContact O-CA 3.42Å; R128-Y166 HydrophobicContact CB-CD1 4.13Å; R128-Y166 HydrophobicContact CB-CE1 4.11Å; R128-Y166 VanDerWaalsContact CD-CE1 3.47Å; R128-Y166 HydrophobicContact CG-CD1 4.12Å; R128-Y166 HydrophobicContact CG-CE1 3.79Å; L156-Y166 HydrophobicContact CD2-CD1 3.66Å; L156-Y166 HydrophobicContact CD2-CE1 3.92Å; M158-Y166 HydrophobicContact CB-CE1 4.02Å; M158-Y166 HydrophobicContact CE-CD2 3.89Å; M158-Y166 HydrophobicContact CE-CE1 4.02Å; M158-Y166 HydrophobicContact CE-CE2 3.19Å; M158-Y166 WeakPolarHBondContact CE-OH 3.48Å; D164-Y166 HydrophobicContact CB-CD2 4.25Å; D164-Y166 HydrophobicContact CB-CE2 3.51Å; D164-Y166 PolarHBondContact OD2-OH 3.4Å; Y166-E182 CarbonylContact O-C 3.55Å; Y166-E182 WeakPolarHBondContact O-CA 3.16Å; Y166-W183 AromaticContact CD2-CE3 3.7Å; Y166-W183 HydrophobicContact CD2-CE3 3.7Å; Y166-W183 AromaticContact CD2-CZ3 3.82Å; Y166-W183 HydrophobicContact CD2-CZ3 3.82Å; Y166-W183 HydrophobicContact CE2-CE3 4.44Å; Y166-W183 HydrophobicContact CE2-CZ3 4.11Å; Y166-W183 HydrophobicContact CG-CE3 4.38Å; Y166-W183 PolarHBondContact N-O 3.28Å; Y166-W183 PolarHBondContact O-N 2.82Å
167T98.2Very high95.6Very high15 Ų1558.1 Ų58.19%0.09230%0.301CS..EExtended strand (participates in β ladder)trans-126.8134.4177.3650000112.1W126 F127 V165 I180 V181 E182W126-T167 WeakPolarHBondContact CA-O 3.43Å; W126-T167 VanDerWaalsContact CE3-O 3.23Å; F127-T167 WeakPolarHBondContact CB-OG1 3.42Å; F127-T167 PolarHBondContact N-O 2.84Å; F127-T167 PolarHBondContact O-N 3.17Å; V165-T167 HydrophobicContact CG1-CG2 4.31Å; T167-I180 HydrophobicContact CG2-CG2 4.3Å; T167-V181 CarbonylContact C-O 3.57Å; T167-V181 VanDerWaalsContact CA-O 3.23Å; T167-V181 WeakPolarHBondContact CA-O 3.39Å; T167-E182 HydrophobicContact CG2-CB 4.14Å; T167-E182 HydrophobicContact CG2-CG 4.07Å
168C98.5Very high95.7Very high0 Ų055.9 Ų55.90%030%0.296CS..EExtended strand (participates in β ladder)trans-97.3119.5168.4-176.40000109.1I96 C112 V124 W126 I180 V181I96-C168 HydrophobicContact CD1-CB 3.64Å; I96-C168 HydrophobicContact CG1-CB 3.98Å; C112-C168 HydrophobicContact CB-CB 3.63Å; C112-C168 WeakPolarHBondContact CB-SG 3.49Å; C112-C168 WeakPolarHBondContact SG-CB 3.23Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.05Å; V124-C168 VanDerWaalsContact CG1-SG 3.58Å; W126-C168 HydrophobicContact CE3-CB 4.28Å; W126-C168 HydrophobicContact CH2-CB 4.07Å; W126-C168 HydrophobicContact CZ2-CB 4.44Å; W126-C168 HydrophobicContact CZ3-CB 3.98Å; C168-I180 WeakPolarHBondContact O-CA 3.4Å; C168-V181 PolarHBondContact N-O 3.28Å; C168-V181 PolarHBondContact O-N 3.14Å
169H98.5Very high96Very high29 Ų2957.5 Ų57.513%0.13430%0.304CS..EExtended strand (participates in β ladder)trans-108.6117-177.4-175.7-179.1000109.7V124 R125 F127 P178 I179V124-H169 CarbonylContact C-O 3.56Å; V124-H169 WeakPolarHBondContact CA-O 3.41Å; R125-H169 HydrophobicContact CB-CB 4.44Å; R125-H169 PolarHBondContact N-O 3Å; R125-H169 PolarHBondContact NH2-CE1 2.82Å; R125-H169 PolarHBondContact O-N 2.92Å; F127-H169 HydrophobicContact CD2-CB 4Å; F127-H169 HydrophobicContact CE2-CB 3.72Å; F127-H169 AromaticContact CE2-ND1 3.57Å; F127-H169 AromaticContact CZ-ND1 3.95Å; H169-P178 WeakPolarHBondContact CD2-CB 3.47Å; H169-P178 WeakPolarHBondContact NE2-CB 2.96Å; H169-P178 VanDerWaalsContact NE2-CG 3.33Å; H169-P178 WeakPolarHBondContact NE2-CG 3.33Å; H169-I179 WeakPolarHBondContact CA-O 3.38Å
170V98.8Very high96.2Very high0 Ų059.8 Ų59.80%031%0.313CS..EExtended strand (participates in β ladder)trans-115.8117.4-175.8-1780000110.7P92 V94 V114 I122 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 3.98Å; V94-V170 HydrophobicContact CG1-CG2 4Å; V94-V170 HydrophobicContact CG2-CB 4.14Å; V94-V170 HydrophobicContact CG2-CG1 4.4Å; V94-V170 HydrophobicContact CG2-CG2 3.75Å; V114-V170 HydrophobicContact CG1-CG1 4.04Å; V114-V170 HydrophobicContact CG1-CG2 4.49Å; V114-V170 HydrophobicContact CG2-CG2 3.83Å; I122-V170 HydrophobicContact CD1-CG1 3.87Å; I122-V170 HydrophobicContact CG1-CG1 4.13Å; V124-V170 HydrophobicContact CG1-CG2 4.21Å; V124-V170 HydrophobicContact CG2-CG1 4.43Å; V124-V170 HydrophobicContact CG2-CG2 4.27Å; V170-P178 WeakPolarHBondContact O-CA 3.49Å; V170-P178 WeakPolarHBondContact O-CB 3.33Å; V170-I179 HydrophobicContact CB-CB 4.42Å; V170-I179 PolarHBondContact N-O 2.89Å; V170-I179 PolarHBondContact O-N 2.99Å
171E98.8Very high96.7Very high59 Ų5961.4 Ų61.428%0.27632%0.323SS..EExtended strand (participates in β ladder)trans-104.5130.5170.4-64168.2-129.600109.3K123 R125 P178K123-E171 HydrophobicContact CB-CB 4.23Å; K123-E171 PolarHBondContact N-O 3.14Å; K123-E171 IonicContact NZ-OE1 2.87Å; K123-E171 PolarHBondContact NZ-OE1 3.18Å; K123-E171 IonicContact NZ-OE2 3.36Å; K123-E171 PolarHBondContact NZ-OE2 2.9Å; K123-E171 PolarHBondContact O-N 2.98Å; R125-E171 IonicContact CZ-OE1 3.38Å; R125-E171 IonicContact NE-OE1 3.09Å; R125-E171 PolarHBondContact NE-OE1 2.88Å; R125-E171 IonicContact NH2-OE1 2.64Å; R125-E171 PolarHBondContact NH2-OE1 3.13Å; E171-P178 HydrophobicContact CG-CB 4.18Å; E171-P178 HydrophobicContact CG-CG 4.1Å
172H98.8Very high97.1Very high13 Ų1362.3 Ų62.36%0.0633%0.327CS..  trans-151.3143.2-179.3-179.2-104.8000110.7V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 3.14Å; V90-H172 VanDerWaalsContact O-CE1 3.29Å; P92-H172 HydrophobicContact CG-CB 4.37Å; F117-H172 AromaticContact CD2-CD2 3.87Å; F117-H172 AromaticContact CD2-NE2 3.64Å; Y118-H172 VanDerWaalsContact C-CE1 3.4Å; Y118-H172 PolarHBondContact O-CE1 2.91Å; P119-H172 PolarHBondContact O-NE2 3.04Å; Q121-H172 PolarHBondContact O-CD2 2.99Å; I122-H172 HydrophobicContact CD1-CB 4.47Å; I122-H172 HydrophobicContact CG1-CB 4.28Å; H172-S174 PolarHBondContact CE1-OG 3.36Å; H172-S174 VanDerWaalsContact ND1-CB 3.32Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.47Å; H172-S174 PolarHBondContact ND1-OG 2.66Å; H172-S174 PolarHBondContact O-N 2.87Å; H172-L175 HydrophobicContact CB-CD1 3.97Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.32Å; H172-L175 PolarHBondContact O-N 2.87Å
173P98.2Very high97.2Very high61 Ų6155 Ų5540%0.39630%0.299SS..THydrogen-bonded Turntrans-63-8.9-176.7-25.835.8000116.4P119 Q121P119-P173 HydrophobicContact CG-CG 4.43Å; Q121-P173 WeakPolarHBondContact O-CD 3.44Å
174S98.2Very high97.5Very high17 Ų1754.4 Ų54.412%0.11928%0.28CS..THydrogen-bonded Turntrans-82.6-17.6171.871.80000113.1V90 E91 H172V90-S174 PolarHBondContact O-OG 3.28Å; E91-S174 VanDerWaalsContact CA-OG 3.24Å; E91-S174 WeakPolarHBondContact CA-OG 3.02Å; E91-S174 WeakPolarHBondContact CG-OG 3.41Å; H172-S174 PolarHBondContact CE1-OG 3.36Å; H172-S174 VanDerWaalsContact ND1-CB 3.32Å; H172-S174 WeakPolarHBondContact ND1-CB 3.46Å; H172-S174 PolarHBondContact ND1-N 3.47Å; H172-S174 PolarHBondContact ND1-OG 2.66Å; H172-S174 PolarHBondContact O-N 2.87Å
175L98.3Very high97.7Very high28 Ų2855.9 Ų55.915%0.14729%0.287CS..  trans-96.3138.4-171.2-63.6172.1000110.3E91 P92 H172 N177 I179E91-L175 HydrophobicContact CB-CD2 3.98Å; E91-L175 HydrophobicContact CG-CD2 3.72Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; H172-L175 HydrophobicContact CB-CD1 3.97Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.32Å; H172-L175 PolarHBondContact O-N 2.87Å; L175-N177 WeakPolarHBondContact CB-O 3.33Å; L175-I179 HydrophobicContact CD1-CB 4.49Å; L175-I179 HydrophobicContact CD1-CD1 3.97Å; L175-I179 HydrophobicContact CD1-CG1 3.85Å; L175-I179 HydrophobicContact CD2-CD1 3.85Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å
176Q97.1Very high97.8Very high186 Ų18656.2 Ų56.287%0.86929%0.286SS*.SBendtrans-75.9-38.5169.8-65.1-178.510.900111.6
177N97.8Very high97.8Very high124 Ų12459.1 Ų59.166%0.66330%0.301SS*.SBendtrans-129.1148.8176.4-61.3-67000108.9L175L175-N177 WeakPolarHBondContact CB-O 3.33Å
178P97.8Very high97.8Very high61 Ų6161.8 Ų61.840%0.39631%0.314SS..  trans-61.1148.2178.3-19.731.8000112.6H169 V170 E171H169-P178 WeakPolarHBondContact CD2-CB 3.47Å; H169-P178 WeakPolarHBondContact NE2-CB 2.96Å; H169-P178 VanDerWaalsContact NE2-CG 3.33Å; H169-P178 WeakPolarHBondContact NE2-CG 3.33Å; V170-P178 WeakPolarHBondContact O-CA 3.49Å; V170-P178 WeakPolarHBondContact O-CB 3.33Å; E171-P178 HydrophobicContact CG-CB 4.18Å; E171-P178 HydrophobicContact CG-CG 4.1Å
179I98.4Very high97.8Very high46 Ų4665.9 Ų65.924%0.23634%0.335CS..EExtended strand (participates in β ladder)trans-83.7130.9169.6-67.5172.6000108.2P92 V94 H169 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.2Å; P92-I179 WeakPolarHBondContact O-CD1 3.23Å; V94-I179 HydrophobicContact CB-CG2 3.95Å; V94-I179 HydrophobicContact CG2-CB 4.23Å; V94-I179 HydrophobicContact CG2-CD1 4.12Å; V94-I179 HydrophobicContact CG2-CG2 3.75Å; H169-I179 WeakPolarHBondContact CA-O 3.38Å; V170-I179 HydrophobicContact CB-CB 4.42Å; V170-I179 PolarHBondContact N-O 2.89Å; V170-I179 PolarHBondContact O-N 2.99Å; L175-I179 HydrophobicContact CD1-CB 4.49Å; L175-I179 HydrophobicContact CD1-CD1 3.97Å; L175-I179 HydrophobicContact CD1-CG1 3.85Å; L175-I179 HydrophobicContact CD2-CD1 3.85Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å; I179-V181 HydrophobicContact CG2-CG2 3.86Å
180I98.1Very high97.7Very high110 Ų11068.6 Ų68.656%0.56435%0.349SS*.EExtended strand (participates in β ladder)trans-122.2117.2174.5-57.3172.6000106.7T167 C168T167-I180 HydrophobicContact CG2-CG2 4.3Å; C168-I180 WeakPolarHBondContact O-CA 3.4Å
181V98.1Very high97.6Very high37 Ų3773.8 Ų73.822%0.22438%0.376CS..EExtended strand (participates in β ladder)trans-111.7132.7173.3-176.80000107.7V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.79Å; V94-V181 HydrophobicContact CG1-CB 4.22Å; V94-V181 HydrophobicContact CG1-CG2 3.59Å; I96-V181 HydrophobicContact CB-CG1 4.45Å; I96-V181 HydrophobicContact CD1-CB 3.9Å; I96-V181 HydrophobicContact CD1-CG1 3.82Å; I96-V181 WeakPolarHBondContact CD1-O 3.14Å; I96-V181 HydrophobicContact CG1-CB 4.16Å; I96-V181 HydrophobicContact CG1-CG1 3.87Å; T167-V181 CarbonylContact C-O 3.57Å; T167-V181 VanDerWaalsContact CA-O 3.23Å; T167-V181 WeakPolarHBondContact CA-O 3.39Å; C168-V181 PolarHBondContact N-O 3.28Å; C168-V181 PolarHBondContact O-N 3.14Å; I179-V181 HydrophobicContact CG2-CG2 3.86Å
182E97.1Very high97.6Very high132 Ų13275.1 Ų75.162%0.61739%0.385SS*.EExtended strand (participates in β ladder)trans-101.8147.1178.8-171.4174.7120.400110.2V165 Y166 T167V165-E182 HydrophobicContact CG1-CG 3.39Å; Y166-E182 CarbonylContact O-C 3.55Å; Y166-E182 WeakPolarHBondContact O-CA 3.16Å; T167-E182 HydrophobicContact CG2-CB 4.14Å; T167-E182 HydrophobicContact CG2-CG 4.07Å
183W92.8Very high97.4Very high86 Ų8680.7 Ų80.733%0.32641%0.414SS..  trans-132.20169.3-179.191.9000109.6I96 E102 L110 M158 P160 Y166I96-W183 HydrophobicContact CB-CB 4.17Å; I96-W183 HydrophobicContact CD1-CB 4.2Å; I96-W183 HydrophobicContact CG2-CB 3.59Å; I96-W183 HydrophobicContact CG2-CG 3.86Å; E102-W183 VanDerWaalsContact CD-CH2 3.43Å; E102-W183 HydrophobicContact CG-CH2 4.12Å; E102-W183 HydrophobicContact CG-CZ2 4.25Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.42Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.47Å; L110-W183 HydrophobicContact CD1-CB 4.48Å; L110-W183 HydrophobicContact CD1-CD2 3.61Å; L110-W183 HydrophobicContact CD1-CE3 4.11Å; L110-W183 HydrophobicContact CD1-CG 3.77Å; L110-W183 HydrophobicContact CD1-CZ2 4.4Å; L110-W183 HydrophobicContact CD2-CB 4.11Å; L110-W183 HydrophobicContact CD2-CD2 4.07Å; L110-W183 HydrophobicContact CD2-CE3 3.97Å; L110-W183 HydrophobicContact CD2-CG 4.14Å; M158-W183 HydrophobicContact CE-CH2 4.21Å; M158-W183 HydrophobicContact CE-CZ3 3.76Å; P160-W183 HydrophobicContact CB-CH2 4.45Å; Y166-W183 AromaticContact CD2-CE3 3.7Å; Y166-W183 HydrophobicContact CD2-CE3 3.7Å; Y166-W183 AromaticContact CD2-CZ3 3.82Å; Y166-W183 HydrophobicContact CD2-CZ3 3.82Å; Y166-W183 HydrophobicContact CE2-CE3 4.44Å; Y166-W183 HydrophobicContact CE2-CZ3 4.11Å; Y166-W183 HydrophobicContact CG-CE3 4.38Å; Y166-W183 PolarHBondContact N-O 3.28Å; Y166-W183 PolarHBondContact O-N 2.82Å

Retrieved 183 of 183 residues in 221.1 ms (Link to these results)

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