A0A088DN13_HUMAN Loading...

MHC class II antigen

AlphaFold DB , UniProt , Accession A0A088DN13, Species HUMAN (Homo sapiens, Human), Gene HLA-DQB1, Length 183 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1D83.2Confident96.1Very high211 Ų21199.9 Ų99.9100%1.12850%0.499SS*.  0143.50-55.8-20.3000111.4
2F93.9Very high96.1Very high152 Ų15297.7 Ų97.767%0.66748%0.484SS*.  trans-125.9149.9173.763.3-90.6000109.7Y27 N28F2-Y27 HydrophobicContact CB-CE2 4.14Å; F2-Y27 WeakPolarHBondContact CB-OH 3.42Å; F2-Y27 HydrophobicContact CD2-CE2 4.16Å; F2-Y27 HydrophobicContact CG-CE2 4.45Å; F2-N28 WeakPolarHBondContact CA-OD1 3.41Å
3V97.8Very high96.1Very high79 Ų7997.1 Ų97.148%0.47949%0.489SS..  trans-125.5132.9178.6-178.70000109.1Q5 N28V3-Q5 HydrophobicContact CG1-CG 3.9Å; V3-N28 PolarHBondContact N-OD1 2.73Å; V3-N28 WeakPolarHBondContact O-CA 3.38Å; V3-N28 PolarHBondContact O-N 2.84Å
4Y96.9Very high95.9Very high118 Ų11898.3 Ų98.346%0.46350%0.498SS..EExtended strand (participates in β ladder)trans-116.3131.4169.6-172.5-95.1000109.7S25 I26 Y27 I32Y4-S25 VanDerWaalsContact OH-CB 3.27Å; Y4-S25 WeakPolarHBondContact OH-CB 3.41Å; Y4-S25 PolarHBondContact OH-OG 3.34Å; Y4-I26 WeakPolarHBondContact CA-O 3.38Å; Y4-Y27 HydrophobicContact CD2-CD2 4.23Å; Y4-I32 HydrophobicContact CE2-CD1 4.14Å
5Q98.3Very high95.6Very high70 Ų70104.4 Ų104.433%0.32751%0.512SS..EExtended strand (participates in β ladder)trans-126141.8-178.8-52.8171.663.900110.5V3 I26 N28V3-Q5 HydrophobicContact CG1-CG 3.9Å; Q5-I26 HydrophobicContact CB-CB 4.21Å; Q5-I26 PolarHBondContact N-O 3.02Å; Q5-I26 PolarHBondContact O-N 2.89Å; Q5-N28 PolarHBondContact NE2-O 2.86Å
6F97.5Very high95.5Very high117 Ų117101 Ų10151%0.51350%0.5SS..EExtended strand (participates in β ladder)trans-116.6131.4168.7175-94000109.2S23 R24F6-S23 WeakPolarHBondContact CE2-OG 3.34Å; F6-S23 WeakPolarHBondContact CZ-OG 3.27Å; F6-R24 WeakPolarHBondContact CA-O 3.46Å
7K98.1Very high95.4Very high85 Ų85103.5 Ų103.537%0.3751%0.509SS..EExtended strand (participates in β ladder)trans-126116.5175.7-62.7-170.6177.1-173.30110.4M9 S23 R24 I26K7-M9 HydrophobicContact CB-CG 4.42Å; K7-M9 HydrophobicContact CB-SD 4.41Å; K7-S23 CarbonylContact O-C 3.54Å; K7-S23 WeakPolarHBondContact O-CA 3.14Å; K7-R24 HydrophobicContact CB-CB 4.38Å; K7-R24 PolarHBondContact N-O 3.3Å; K7-R24 PolarHBondContact O-N 3.46Å; K7-I26 HydrophobicContact CD-CD1 4.03Å; K7-I26 HydrophobicContact CG-CD1 4.3Å
8G97.4Very high95.4Very high49 Ų49106.2 Ų106.251%0.50551%0.513SS..EExtended strand (participates in β ladder)trans-98.198.6170.300000110.3
9M98.1Very high95.6Very high73 Ų73101.3 Ų101.336%0.3649%0.49SS..EExtended strand (participates in β ladder)trans-98.9133.4-176.3-55.5-66.7-67.700110K7 Y11 L21 V22K7-M9 HydrophobicContact CB-CG 4.42Å; K7-M9 HydrophobicContact CB-SD 4.41Å; M9-Y11 HydrophobicContact CB-CD2 4.42Å; M9-Y11 HydrophobicContact CB-CE2 3.62Å; M9-L21 CarbonylContact O-C 3.59Å; M9-L21 WeakPolarHBondContact O-CA 3.4Å; M9-V22 HydrophobicContact CB-CB 4.42Å; M9-V22 WeakPolarHBondContact CB-O 3.26Å; M9-V22 PolarHBondContact N-O 2.94Å; M9-V22 PolarHBondContact O-N 3.17Å
10C98Very high95.7Very high38 Ų38100.7 Ų100.726%0.25748%0.483SS..EExtended strand (participates in β ladder)trans-117121.3172.4-62.50000108.9F12 C74C10-F12 HydrophobicContact CB-CD2 4.39Å; C10-F12 HydrophobicContact CB-CE2 3.45Å; C10-F12 VanDerWaalsContact CB-CE2 3.45Å; C10-F12 HydrophobicContact CB-CZ 3.54Å; C10-F12 WeakPolarHBondContact O-CD2 3.44Å; C10-F12 WeakPolarHBondContact O-CE2 3.5Å; C10-C74 HydrophobicContact CB-CB 3.55Å; C10-C74 WeakPolarHBondContact CB-SG 3.33Å; C10-C74 WeakPolarHBondContact SG-CA 3.31Å; C10-C74 WeakPolarHBondContact SG-CB 3.4Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.34Å
11Y97.7Very high95.8Very high107 Ų10796.4 Ų96.442%0.4246%0.462SS..EExtended strand (participates in β ladder)trans-105.2129.2177.6-58.9-88000109.2M9 V19 R20 V22M9-Y11 HydrophobicContact CB-CD2 4.42Å; M9-Y11 HydrophobicContact CB-CE2 3.62Å; Y11-V19 WeakPolarHBondContact O-CA 3.35Å; Y11-R20 PolarHBondContact N-O 3.18Å; Y11-R20 PolarHBondContact O-N 2.81Å; Y11-V22 HydrophobicContact CD2-CG2 4.12Å; Y11-V22 HydrophobicContact CE2-CB 4.03Å; Y11-V22 HydrophobicContact CE2-CG2 3.75Å
12F96.6Very high96.5Very high73 Ų7386.6 Ų86.632%0.3241%0.41SS..EExtended strand (participates in β ladder)trans-118.9122.2-173.1-62.3-82.6000109.2C10 R15 T16 V19 C74 Y78C10-F12 HydrophobicContact CB-CD2 4.39Å; C10-F12 HydrophobicContact CB-CE2 3.45Å; C10-F12 VanDerWaalsContact CB-CE2 3.45Å; C10-F12 HydrophobicContact CB-CZ 3.54Å; C10-F12 WeakPolarHBondContact O-CD2 3.44Å; C10-F12 WeakPolarHBondContact O-CE2 3.5Å; F12-R15 WeakPolarHBondContact CB-O 3.48Å; F12-T16 HydrophobicContact CD1-CG2 4.4Å; F12-V19 HydrophobicContact CD1-CG1 4.13Å; F12-V19 HydrophobicContact CD1-CG2 3.82Å; F12-V19 HydrophobicContact CE1-CG1 3.84Å; F12-V19 HydrophobicContact CE1-CG2 4.09Å; F12-C74 HydrophobicContact CE1-CB 4.17Å; F12-C74 HydrophobicContact CZ-CB 3.95Å; F12-C74 WeakPolarHBondContact CZ-O 3.45Å; F12-Y78 HydrophobicContact CB-CD2 4.35Å; F12-Y78 HydrophobicContact CB-CE2 4.11Å; F12-Y78 AromaticContact CD1-CD2 3.38Å; F12-Y78 HydrophobicContact CD1-CD2 3.38Å; F12-Y78 AromaticContact CD1-CE2 3.92Å; F12-Y78 HydrophobicContact CD1-CE2 3.92Å; F12-Y78 HydrophobicContact CD1-CG 4.03Å; F12-Y78 AromaticContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CE2 4.34Å; F12-Y78 AromaticContact CE1-CD2 3.48Å; F12-Y78 HydrophobicContact CE1-CD2 3.48Å; F12-Y78 VanDerWaalsContact CE1-CD2 3.48Å; F12-Y78 HydrophobicContact CE1-CE2 4.45Å; F12-Y78 AromaticContact CE1-CG 3.81Å; F12-Y78 HydrophobicContact CE1-CG 3.81Å; F12-Y78 AromaticContact CE2-CD2 3.95Å; F12-Y78 HydrophobicContact CE2-CD2 3.95Å; F12-Y78 AromaticContact CG-CD2 3.6Å; F12-Y78 HydrophobicContact CG-CD2 3.6Å; F12-Y78 AromaticContact CG-CE2 3.87Å; F12-Y78 HydrophobicContact CG-CE2 3.87Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.21Å
13T95.9Very high96.7Very high90 Ų9079.5 Ų79.555%0.55238%0.379SS*.EExtended strand (participates in β ladder)trans-121132.7175-52.90000109R18T13-R18 PolarHBondContact N-O 3.05Å; T13-R18 PolarHBondContact O-N 3.36Å
14N93.8Very high96.8Very high114 Ų11479.1 Ų79.161%0.6137%0.369SS*.THydrogen-bonded Turntrans47.962.4-171.4-162.918.6000111.6T16 E17N14-T16 PolarHBondContact O-N 3.33Å; N14-E17 HydrophobicContact CB-CB 4.16Å; N14-E17 PolarHBondContact ND2-OE2 2.77Å; N14-E17 WeakPolarHBondContact O-CB 3.48Å; N14-E17 PolarHBondContact O-N 3.44Å; N14-E17 VanDerWaalsContact O-N 3.1Å
15R90.3Very high96.8Very high190 Ų19073.8 Ų73.872%0.71735%0.349SS*.THydrogen-bonded Turntrans58.4-118.3-170.5-53.8176.5176.5179-1110.7F12F12-R15 WeakPolarHBondContact CB-O 3.48Å
16T94.1Very high96.8Very high50 Ų5071 Ų7131%0.30734%0.336SS..THydrogen-bonded Turntrans-104.523.9179.159.60000111.6F12 N14 R75 Y78F12-T16 HydrophobicContact CD1-CG2 4.4Å; N14-T16 PolarHBondContact O-N 3.33Å; T16-R75 PolarHBondContact O-NH1 3.47Å; T16-Y78 HydrophobicContact CG2-CD1 3.33Å; T16-Y78 HydrophobicContact CG2-CD2 4.29Å; T16-Y78 HydrophobicContact CG2-CE1 3.65Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å
17E93.6Very high96.8Very high143 Ų14369.5 Ų69.567%0.66833%0.328SS*.THydrogen-bonded Turntrans-67.5-57.3174.7-172.1-179.817000109.9N14N14-E17 HydrophobicContact CB-CB 4.16Å; N14-E17 PolarHBondContact ND2-OE2 2.77Å; N14-E17 WeakPolarHBondContact O-CB 3.48Å; N14-E17 PolarHBondContact O-N 3.44Å; N14-E17 VanDerWaalsContact O-N 3.1Å
18R96.4Very high96.8Very high153 Ų15368.5 Ų68.558%0.57733%0.327SS*.EExtended strand (participates in β ladder)trans-110.1124.1172.5-174.7176.4179.6178.9-0.4110.1T13 D38T13-R18 PolarHBondContact N-O 3.05Å; T13-R18 PolarHBondContact O-N 3.36Å; R18-D38 IonicContact NH2-OD2 3.06Å; R18-D38 PolarHBondContact NH2-OD2 2.02Å
19V98Very high96.7Very high12 Ų1277.9 Ų77.97%0.07335%0.347CS..EExtended strand (participates in β ladder)trans-126.9123.5178.5-176.20000108.9Y11 F12 V70 C74 R75Y11-V19 WeakPolarHBondContact O-CA 3.35Å; F12-V19 HydrophobicContact CD1-CG1 4.13Å; F12-V19 HydrophobicContact CD1-CG2 3.82Å; F12-V19 HydrophobicContact CE1-CG1 3.84Å; F12-V19 HydrophobicContact CE1-CG2 4.09Å; V19-V70 HydrophobicContact CB-CG1 3.98Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; V19-C74 HydrophobicContact CG1-CB 3.53Å; V19-R75 HydrophobicContact CG2-CG 4.13Å; V19-R75 VanDerWaalsContact CG2-NH1 3.26Å
20R98.1Very high96.7Very high90 Ų9078.8 Ų78.834%0.3435%0.35SS..EExtended strand (participates in β ladder)trans-116.9124.3176.4-180-179.7172.1-163.72.5109.7Y11 V22 D36 S37 D38Y11-R20 PolarHBondContact N-O 3.18Å; Y11-R20 PolarHBondContact O-N 2.81Å; R20-V22 HydrophobicContact CG-CG2 4.14Å; R20-D36 IonicContact CZ-OD1 3.99Å; R20-D36 IonicContact CZ-OD2 2.94Å; R20-D36 IonicContact NE-OD1 3.76Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 3.76Å; R20-D36 PolarHBondContact NE-OD2 2.99Å; R20-D36 IonicContact NH2-OD1 3.19Å; R20-D36 IonicContact NH2-OD2 3.35Å; R20-D36 PolarHBondContact NH2-OD2 2.9Å; R20-S37 WeakPolarHBondContact CA-OG 3.36Å; R20-D38 IonicContact NE-OD2 2.67Å
21L98.5Very high96.7Very high10 Ų1077.9 Ų77.95%0.05234%0.342CS..EExtended strand (participates in β ladder)trans-96.4128.8172.617474000109.1M9 F35 S37 A69 V70 C74M9-L21 CarbonylContact O-C 3.59Å; M9-L21 WeakPolarHBondContact O-CA 3.4Å; L21-F35 HydrophobicContact CD2-CE1 4.46Å; L21-S37 PolarHBondContact N-OG 3Å; L21-S37 PolarHBondContact O-N 3.15Å; L21-S37 PolarHBondContact O-OG 3.19Å; L21-A69 HydrophobicContact CD2-CB 3.52Å; L21-V70 HydrophobicContact CB-CG2 3.82Å; L21-C74 VanDerWaalsContact CD1-SG 3.51Å
22V98.5Very high96.7Very high5 Ų573.6 Ų73.63%0.0333%0.326CS..EExtended strand (participates in β ladder)trans-125.5116.7170.6-174.90000109.3M9 Y11 R20 R24 R34 F35M9-V22 HydrophobicContact CB-CB 4.42Å; M9-V22 WeakPolarHBondContact CB-O 3.26Å; M9-V22 PolarHBondContact N-O 2.94Å; M9-V22 PolarHBondContact O-N 3.17Å; Y11-V22 HydrophobicContact CD2-CG2 4.12Å; Y11-V22 HydrophobicContact CE2-CB 4.03Å; Y11-V22 HydrophobicContact CE2-CG2 3.75Å; R20-V22 HydrophobicContact CG-CG2 4.14Å; V22-R24 HydrophobicContact CG1-CG 3.85Å; V22-R34 HydrophobicContact CG1-CG 3.68Å; V22-F35 CarbonylContact C-O 3.5Å; V22-F35 WeakPolarHBondContact CA-O 3.42Å
23S98Very high96.8Very high4 Ų470.1 Ų70.13%0.02831%0.311CS..EExtended strand (participates in β ladder)trans-106.2117.1177.7165.30000108.7F6 K7 R34 F35 K66F6-S23 WeakPolarHBondContact CE2-OG 3.34Å; F6-S23 WeakPolarHBondContact CZ-OG 3.27Å; K7-S23 CarbonylContact O-C 3.54Å; K7-S23 WeakPolarHBondContact O-CA 3.14Å; S23-R34 CarbonylContact O-C 3.51Å; S23-R34 VanDerWaalsContact O-CA 3.3Å; S23-R34 WeakPolarHBondContact O-CA 3.39Å; S23-F35 PolarHBondContact N-O 3.46Å; S23-F35 PolarHBondContact O-N 3.14Å; S23-K66 PolarHBondContact OG-NZ 3.21Å
24R98.3Very high97Very high71 Ų7169.6 Ų69.627%0.26830%0.299SS..EExtended strand (participates in β ladder)trans-114.3131.8-174-51.4174.365.9-168.9-2.9110.5F6 K7 V22 I26 E31F6-R24 WeakPolarHBondContact CA-O 3.46Å; K7-R24 HydrophobicContact CB-CB 4.38Å; K7-R24 PolarHBondContact N-O 3.3Å; K7-R24 PolarHBondContact O-N 3.46Å; V22-R24 HydrophobicContact CG1-CG 3.85Å; R24-I26 HydrophobicContact CB-CD1 4.42Å; R24-I26 HydrophobicContact CB-CG1 4.42Å; R24-E31 HydrophobicContact CB-CG 4.43Å; R24-E31 VanDerWaalsContact CG-OE1 3.25Å; R24-E31 WeakPolarHBondContact CG-OE1 3.04Å; R24-E31 IonicContact CZ-OE2 3.35Å; R24-E31 IonicContact NE-OE1 3.34Å; R24-E31 PolarHBondContact NE-OE1 3.26Å; R24-E31 IonicContact NE-OE2 2.71Å; R24-E31 PolarHBondContact NE-OE2 2.84Å; R24-E31 IonicContact NH2-OE2 3.86Å; R24-E31 PolarHBondContact NH2-OE2 3.01Å
25S98.2Very high97.2Very high5 Ų564.1 Ų64.14%0.03527%0.27CS..EExtended strand (participates in β ladder)trans-106.4123.9170.1-66.60000108.7Y4 I32 V33Y4-S25 VanDerWaalsContact OH-CB 3.27Å; Y4-S25 WeakPolarHBondContact OH-CB 3.41Å; Y4-S25 PolarHBondContact OH-OG 3.34Å; S25-I32 WeakPolarHBondContact O-CG1 3.31Å; S25-I32 PolarHBondContact O-N 2.98Å; S25-V33 PolarHBondContact N-O 2.84Å; S25-V33 PolarHBondContact O-N 2.95Å
26I98.4Very high97.6Very high11 Ų1155.8 Ų55.86%0.05624%0.239CC..EExtended strand (participates in β ladder)trans-128.5124.3-170.7-58161.8000108.9Y4 Q5 K7 R24 E30 E31Y4-I26 WeakPolarHBondContact CA-O 3.38Å; Q5-I26 HydrophobicContact CB-CB 4.21Å; Q5-I26 PolarHBondContact N-O 3.02Å; Q5-I26 PolarHBondContact O-N 2.89Å; K7-I26 HydrophobicContact CD-CD1 4.03Å; K7-I26 HydrophobicContact CG-CD1 4.3Å; R24-I26 HydrophobicContact CB-CD1 4.42Å; R24-I26 HydrophobicContact CB-CG1 4.42Å; I26-E30 CarbonylContact C-O 3.56Å; I26-E30 VanDerWaalsContact CA-O 3.27Å; I26-E30 WeakPolarHBondContact CA-O 3.22Å; I26-E30 WeakPolarHBondContact CG2-O 3.25Å; I26-E31 HydrophobicContact CG1-CB 4.11Å; I26-E31 HydrophobicContact CG1-CG 4.33Å
27Y97.6Very high97.8Very high86 Ų8654.7 Ų54.734%0.33723%0.234SC..EExtended strand (participates in β ladder)trans-103.2122.4171.4-172.1-101000109.1F2 Y4 R29 E30 L48F2-Y27 HydrophobicContact CB-CE2 4.14Å; F2-Y27 WeakPolarHBondContact CB-OH 3.42Å; F2-Y27 HydrophobicContact CD2-CE2 4.16Å; F2-Y27 HydrophobicContact CG-CE2 4.45Å; Y4-Y27 HydrophobicContact CD2-CD2 4.23Å; Y27-R29 PolarHBondContact O-N 2.97Å; Y27-E30 PolarHBondContact N-O 2.84Å; Y27-E30 PolarHBondContact O-N 3.38Å; Y27-L48 HydrophobicContact CD1-CD2 4.37Å
28N96.5Very high98Very high65 Ų6551.9 Ų51.935%0.34822%0.223SC..THydrogen-bonded Turntrans52.1-99.3-165.1-62-37.5000111.5F2 V3 Q5F2-N28 WeakPolarHBondContact CA-OD1 3.41Å; V3-N28 PolarHBondContact N-OD1 2.73Å; V3-N28 WeakPolarHBondContact O-CA 3.38Å; V3-N28 PolarHBondContact O-N 2.84Å; Q5-N28 PolarHBondContact NE2-O 2.86Å
29R96.3Very high98Very high246 Ų24647.6 Ų47.693%0.92821%0.214SC*.THydrogen-bonded Turntrans-120.82.7175.8-63.3-175.8177.8-174.9-0.3112.7Y27Y27-R29 PolarHBondContact O-N 2.97Å
30E97.8Very high98Very high91 Ų9147.6 Ų47.643%0.42522%0.216SC..EExtended strand (participates in β ladder)trans-95.9119.5-179.9-172.5-177.7162.500109.4I26 Y27 I32 T46I26-E30 CarbonylContact C-O 3.56Å; I26-E30 VanDerWaalsContact CA-O 3.27Å; I26-E30 WeakPolarHBondContact CA-O 3.22Å; I26-E30 WeakPolarHBondContact CG2-O 3.25Å; Y27-E30 PolarHBondContact N-O 2.84Å; Y27-E30 PolarHBondContact O-N 3.38Å; E30-I32 HydrophobicContact CG-CG2 4.38Å; E30-I32 PolarHBondContact O-N 2.9Å; E30-T46 HydrophobicContact CG-CG2 3.91Å; E30-T46 WeakPolarHBondContact OE1-CB 3.47Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.41Å; E30-T46 PolarHBondContact OE1-OG1 2.97Å
31E98.4Very high98Very high19 Ų1946.7 Ų46.79%0.08922%0.216CC..EExtended strand (participates in β ladder)trans-74.1119.5169.7-179.4178.9-16900109.3R24 I26 R34 V45R24-E31 HydrophobicContact CB-CG 4.43Å; R24-E31 VanDerWaalsContact CG-OE1 3.25Å; R24-E31 WeakPolarHBondContact CG-OE1 3.04Å; R24-E31 IonicContact CZ-OE2 3.35Å; R24-E31 IonicContact NE-OE1 3.34Å; R24-E31 PolarHBondContact NE-OE1 3.26Å; R24-E31 IonicContact NE-OE2 2.71Å; R24-E31 PolarHBondContact NE-OE2 2.84Å; R24-E31 IonicContact NH2-OE2 3.86Å; R24-E31 PolarHBondContact NH2-OE2 3.01Å; I26-E31 HydrophobicContact CG1-CB 4.11Å; I26-E31 HydrophobicContact CG1-CG 4.33Å; E31-R34 VanDerWaalsContact CD-NH2 3.25Å; E31-R34 IonicContact OE1-CZ 3.9Å; E31-R34 VanDerWaalsContact OE1-CZ 3.3Å; E31-R34 IonicContact OE1-NE 3.87Å; E31-R34 PolarHBondContact OE1-NE 3.09Å; E31-R34 IonicContact OE1-NH2 2.73Å; E31-R34 PolarHBondContact OE1-NH2 2.64Å; E31-R34 IonicContact OE2-CZ 2.63Å; E31-R34 IonicContact OE2-NE 3.3Å; E31-R34 IonicContact OE2-NH2 2.83Å; E31-R34 PolarHBondContact OE2-NH2 3.15Å; E31-V45 HydrophobicContact CB-CG1 4.48Å; E31-V45 HydrophobicContact CG-CB 4.33Å; E31-V45 HydrophobicContact CG-CG1 4.44Å; E31-V45 HydrophobicContact CG-CG2 4.02Å; E31-V45 WeakPolarHBondContact O-CB 3.42Å; E31-V45 WeakPolarHBondContact O-CG1 3Å
32I98.3Very high98Very high17 Ų1746.6 Ų46.69%0.08722%0.215CC..EExtended strand (participates in β ladder)trans-100.1-37.3-173.160.2171.6000112.1Y4 S25 E30 V45 T46 L48 G49Y4-I32 HydrophobicContact CE2-CD1 4.14Å; S25-I32 WeakPolarHBondContact O-CG1 3.31Å; S25-I32 PolarHBondContact O-N 2.98Å; E30-I32 HydrophobicContact CG-CG2 4.38Å; E30-I32 PolarHBondContact O-N 2.9Å; I32-V45 PolarHBondContact O-N 2.96Å; I32-T46 PolarHBondContact O-N 2.84Å; I32-L48 HydrophobicContact CG2-CB 4.19Å; I32-L48 HydrophobicContact CG2-CD2 3.91Å; I32-L48 HydrophobicContact CG2-CG 4.24Å; I32-G49 WeakPolarHBondContact O-CA 3.09Å
33V98.5Very high98Very high1 Ų153 Ų531%0.00624%0.239CC..EExtended strand (participates in β ladder)trans-143.3141.8-178.6-177.30000110.1S25 F42 R43 G49 A52 A53 W56S25-V33 PolarHBondContact N-O 2.84Å; S25-V33 PolarHBondContact O-N 2.95Å; V33-F42 HydrophobicContact CG1-CB 4.11Å; V33-F42 HydrophobicContact CG1-CD1 4.02Å; V33-R43 WeakPolarHBondContact CA-O 3.35Å; V33-G49 VanDerWaalsContact CG2-O 3.25Å; V33-G49 WeakPolarHBondContact CG2-O 3.38Å; V33-A52 HydrophobicContact CG2-CB 3.93Å; V33-A53 HydrophobicContact CG1-CB 4.27Å; V33-W56 HydrophobicContact CB-CZ3 3.95Å; V33-W56 HydrophobicContact CG1-CE3 3.88Å; V33-W56 HydrophobicContact CG1-CZ3 3.62Å; V33-W56 HydrophobicContact CG2-CZ3 4.37Å
34R98.5Very high98Very high78 Ų7854.3 Ų54.329%0.29425%0.25SS..EExtended strand (participates in β ladder)trans-132137.1176.7-179-177.1-65.4178.35.5111V22 S23 E31 F42 R43 V45V22-R34 HydrophobicContact CG1-CG 3.68Å; S23-R34 CarbonylContact O-C 3.51Å; S23-R34 VanDerWaalsContact O-CA 3.3Å; S23-R34 WeakPolarHBondContact O-CA 3.39Å; E31-R34 VanDerWaalsContact CD-NH2 3.25Å; E31-R34 IonicContact OE1-CZ 3.9Å; E31-R34 VanDerWaalsContact OE1-CZ 3.3Å; E31-R34 IonicContact OE1-NE 3.87Å; E31-R34 PolarHBondContact OE1-NE 3.09Å; E31-R34 IonicContact OE1-NH2 2.73Å; E31-R34 PolarHBondContact OE1-NH2 2.64Å; E31-R34 IonicContact OE2-CZ 2.63Å; E31-R34 IonicContact OE2-NE 3.3Å; E31-R34 IonicContact OE2-NH2 2.83Å; E31-R34 PolarHBondContact OE2-NH2 3.15Å; R34-F42 CarbonylContact O-C 3.6Å; R34-F42 WeakPolarHBondContact O-CA 3.15Å; R34-R43 PolarHBondContact N-O 3.47Å; R34-R43 PolarHBondContact O-N 2.82Å; R34-V45 HydrophobicContact CB-CG2 3.89Å
35F98.6Very high98Very high0 Ų054.4 Ų54.40%026%0.258CS..EExtended strand (participates in β ladder)trans-101.3132.2156.8175.9-84.2000108.8L21 V22 S23 G40 E41 F42 L63 K66 R67L21-F35 HydrophobicContact CD2-CE1 4.46Å; V22-F35 CarbonylContact C-O 3.5Å; V22-F35 WeakPolarHBondContact CA-O 3.42Å; S23-F35 PolarHBondContact N-O 3.46Å; S23-F35 PolarHBondContact O-N 3.14Å; F35-G40 VanDerWaalsContact CE2-C 3.47Å; F35-E41 VanDerWaalsContact CD2-C 3.49Å; F35-F42 HydrophobicContact CB-CD1 3.67Å; F35-F42 HydrophobicContact CB-CE1 3.74Å; F35-F42 HydrophobicContact CB-CG 4.15Å; F35-F42 HydrophobicContact CB-CZ 4.26Å; F35-F42 HydrophobicContact CD2-CD2 4.04Å; F35-F42 HydrophobicContact CD2-CE2 4.1Å; F35-F42 HydrophobicContact CD2-CG 4.31Å; F35-F42 HydrophobicContact CD2-CZ 4.43Å; F35-L63 HydrophobicContact CD2-CD1 4.46Å; F35-L63 HydrophobicContact CE2-CD1 3.97Å; F35-K66 HydrophobicContact CD1-CB 4.24Å; F35-K66 HydrophobicContact CD2-CB 4.04Å; F35-K66 HydrophobicContact CE1-CB 4.04Å; F35-K66 HydrophobicContact CE2-CB 3.83Å; F35-K66 HydrophobicContact CG-CB 4.25Å; F35-K66 HydrophobicContact CZ-CB 3.83Å; F35-R67 HydrophobicContact CE2-CG 4.34Å; F35-R67 HydrophobicContact CZ-CG 3.91Å
36D98.4Very high98Very high14 Ų1456.1 Ų56.18%0.07527%0.269CS..EExtended strand (participates in β ladder)trans-124.3124.6177.1-163.8-38.4000108.8R20 D38 V39 G40R20-D36 IonicContact CZ-OD1 3.99Å; R20-D36 IonicContact CZ-OD2 2.94Å; R20-D36 IonicContact NE-OD1 3.76Å; R20-D36 PolarHBondContact NE-OD1 2.92Å; R20-D36 IonicContact NE-OD2 3.76Å; R20-D36 PolarHBondContact NE-OD2 2.99Å; R20-D36 IonicContact NH2-OD1 3.19Å; R20-D36 IonicContact NH2-OD2 3.35Å; R20-D36 PolarHBondContact NH2-OD2 2.9Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.9Å; D36-V39 HydrophobicContact CB-CB 4.21Å; D36-V39 HydrophobicContact CB-CG2 3.96Å; D36-V39 CarbonylContact O-C 3.56Å; D36-V39 PolarHBondContact O-N 3.18Å; D36-G40 PolarHBondContact O-N 2.85Å
37S98.1Very high97.9Very high28 Ų2862.6 Ų62.620%0.19630%0.303CS..THydrogen-bonded Turntrans-63.1-29.1-177.459.40000113.4R20 L21 V39 V70R20-S37 WeakPolarHBondContact CA-OG 3.36Å; L21-S37 PolarHBondContact N-OG 3Å; L21-S37 PolarHBondContact O-N 3.15Å; L21-S37 PolarHBondContact O-OG 3.19Å; S37-V39 PolarHBondContact O-N 2.87Å; S37-V70 VanDerWaalsContact CB-CG2 3.45Å
38D97.7Very high97.9Very high83 Ų8363.4 Ų63.444%0.44431%0.312SS..THydrogen-bonded Turntrans-70.8-18.9177.9-71.912.3000111.1R18 R20 D36R18-D38 IonicContact NH2-OD2 3.06Å; R18-D38 PolarHBondContact NH2-OD2 2.02Å; R20-D38 IonicContact NE-OD2 2.67Å; D36-D38 PolarHBondContact O-N 3.27Å; D36-D38 PolarHBondContact OD1-N 2.9Å
39V97.9Very high97.9Very high64 Ų6460.3 Ų60.339%0.38830%0.296SS..THydrogen-bonded Turntrans-99.8-37.9176.3-176.10000111.2D36 S37 E41 R43D36-V39 HydrophobicContact CB-CB 4.21Å; D36-V39 HydrophobicContact CB-CG2 3.96Å; D36-V39 CarbonylContact O-C 3.56Å; D36-V39 PolarHBondContact O-N 3.18Å; S37-V39 PolarHBondContact O-N 2.87Å; V39-E41 HydrophobicContact CG1-CG 3.77Å; V39-R43 VanDerWaalsContact CG1-CZ 3.4Å
40G97.4Very high98Very high11 Ų1153.1 Ų53.111%0.11328%0.275CS..THydrogen-bonded Turntrans83.213.3175.800000115.4F35 D36 L63 R67F35-G40 VanDerWaalsContact CE2-C 3.47Å; D36-G40 PolarHBondContact O-N 2.85Å; G40-L63 WeakPolarHBondContact O-CD1 3.47Å; G40-R67 VanDerWaalsContact O-CZ 3.28Å; G40-R67 PolarHBondContact O-NE 2.92Å; G40-R67 PolarHBondContact O-NH2 2.9Å
41E98.1Very high98Very high71 Ų7153.1 Ų53.133%0.33228%0.283SS..EExtended strand (participates in β ladder)trans-150.6165.8179.155.8173.5-159.500112.5F35 V39 R43 L63F35-E41 VanDerWaalsContact CD2-C 3.49Å; V39-E41 HydrophobicContact CG1-CG 3.77Å; E41-R43 IonicContact OE1-CZ 3.65Å; E41-R43 IonicContact OE1-NE 3.16Å; E41-R43 PolarHBondContact OE1-NE 3.15Å; E41-R43 VanDerWaalsContact OE1-NE 3.16Å; E41-R43 IonicContact OE1-NH2 3.19Å; E41-R43 PolarHBondContact OE1-NH2 2.9Å; E41-L63 HydrophobicContact CB-CD1 4.25Å
42F98.4Very high97.9Very high9 Ų953.5 Ų53.54%0.03929%0.289CS..EExtended strand (participates in β ladder)trans-78.7135.2172.4-65.9-93.8000110.1V33 R34 F35 A53 W56 N57 I62 L63 K66V33-F42 HydrophobicContact CG1-CB 4.11Å; V33-F42 HydrophobicContact CG1-CD1 4.02Å; R34-F42 CarbonylContact O-C 3.6Å; R34-F42 WeakPolarHBondContact O-CA 3.15Å; F35-F42 HydrophobicContact CB-CD1 3.67Å; F35-F42 HydrophobicContact CB-CE1 3.74Å; F35-F42 HydrophobicContact CB-CG 4.15Å; F35-F42 HydrophobicContact CB-CZ 4.26Å; F35-F42 HydrophobicContact CD2-CD2 4.04Å; F35-F42 HydrophobicContact CD2-CE2 4.1Å; F35-F42 HydrophobicContact CD2-CG 4.31Å; F35-F42 HydrophobicContact CD2-CZ 4.43Å; F42-A53 HydrophobicContact CB-CB 4.43Å; F42-W56 HydrophobicContact CD1-CB 4.43Å; F42-W56 HydrophobicContact CD1-CD2 4.28Å; F42-W56 AromaticContact CD1-CE3 3.39Å; F42-W56 HydrophobicContact CD1-CE3 3.39Å; F42-W56 HydrophobicContact CD1-CZ3 4.01Å; F42-W56 HydrophobicContact CD2-CB 3.61Å; F42-W56 HydrophobicContact CE1-CD2 4.14Å; F42-W56 AromaticContact CE1-CE3 3.53Å; F42-W56 HydrophobicContact CE1-CE3 3.53Å; F42-W56 HydrophobicContact CE1-CZ3 4.07Å; F42-W56 HydrophobicContact CE2-CB 3.74Å; F42-W56 HydrophobicContact CE2-CG 4.46Å; F42-W56 HydrophobicContact CG-CB 3.97Å; F42-W56 AromaticContact CG-CE3 3.97Å; F42-W56 HydrophobicContact CG-CE3 3.97Å; F42-W56 HydrophobicContact CZ-CB 4.17Å; F42-W56 HydrophobicContact CZ-CD2 4.39Å; F42-W56 HydrophobicContact CZ-CE3 4.21Å; F42-W56 HydrophobicContact CZ-CG 4.42Å; F42-N57 WeakPolarHBondContact CB-OD1 3.33Å; F42-N57 PolarHBondContact N-OD1 3.22Å; F42-N57 PolarHBondContact O-ND2 3.04Å; F42-I62 HydrophobicContact CE2-CG2 4.05Å; F42-I62 HydrophobicContact CZ-CG2 4.18Å; F42-L63 HydrophobicContact CD2-CD1 4.36Å; F42-K66 HydrophobicContact CE2-CG 4.11Å; F42-K66 HydrophobicContact CZ-CD 4.21Å; F42-K66 HydrophobicContact CZ-CG 3.73Å
43R98.4Very high97.9Very high139 Ų13953 Ų5353%0.52529%0.288SS..EExtended strand (participates in β ladder)trans-124.9133172.8-68.7-169.8171.8175.80.7109.9V33 R34 V39 E41 V45V33-R43 WeakPolarHBondContact CA-O 3.35Å; R34-R43 PolarHBondContact N-O 3.47Å; R34-R43 PolarHBondContact O-N 2.82Å; V39-R43 VanDerWaalsContact CG1-CZ 3.4Å; E41-R43 IonicContact OE1-CZ 3.65Å; E41-R43 IonicContact OE1-NE 3.16Å; E41-R43 PolarHBondContact OE1-NE 3.15Å; E41-R43 VanDerWaalsContact OE1-NE 3.16Å; E41-R43 IonicContact OE1-NH2 3.19Å; E41-R43 PolarHBondContact OE1-NH2 2.9Å; R43-V45 PolarHBondContact O-N 3.24Å
44A98.1Very high97.9Very high32 Ų3260.2 Ų60.226%0.26432%0.321SS..EExtended strand (participates in β ladder)trans-64128.5166.600000108.5L50 A53A44-L50 HydrophobicContact CB-CD2 3.71Å; A44-L50 HydrophobicContact CB-CG 4.06Å; A44-A53 HydrophobicContact CB-CB 4.11Å
45V98.2Very high97.9Very high73 Ų7363 Ų6344%0.44233%0.333SS..SBendtrans-89.7-30.9173.7177.90000109.5E31 I32 R34 R43E31-V45 HydrophobicContact CB-CG1 4.48Å; E31-V45 HydrophobicContact CG-CB 4.33Å; E31-V45 HydrophobicContact CG-CG1 4.44Å; E31-V45 HydrophobicContact CG-CG2 4.02Å; E31-V45 WeakPolarHBondContact O-CB 3.42Å; E31-V45 WeakPolarHBondContact O-CG1 3Å; I32-V45 PolarHBondContact O-N 2.96Å; R34-V45 HydrophobicContact CB-CG2 3.89Å; R43-V45 PolarHBondContact O-N 3.24Å
46T97.9Very high97.8Very high41 Ų4165.9 Ų65.925%0.25234%0.344SS..SBendtrans-133.6169.1173.273.60000111E30 I32 L48 G49E30-T46 HydrophobicContact CG-CG2 3.91Å; E30-T46 WeakPolarHBondContact OE1-CB 3.47Å; E30-T46 WeakPolarHBondContact OE1-CG2 3.41Å; E30-T46 PolarHBondContact OE1-OG1 2.97Å; I32-T46 PolarHBondContact O-N 2.84Å; T46-L48 PolarHBondContact O-N 2.9Å; T46-G49 PolarHBondContact O-N 3.3Å
47L97.2Very high97.8Very high147 Ų14767.4 Ų67.477%0.7735%0.352SS*.G310 helixtrans-57.1-33.8-178.1-66.1178.1000112.8G49 L50L47-G49 PolarHBondContact O-N 2.93Å; L47-L50 HydrophobicContact CB-CD1 4.48Å; L47-L50 HydrophobicContact CD2-CD1 3.69Å; L47-L50 WeakPolarHBondContact O-CB 3.39Å; L47-L50 PolarHBondContact O-N 3.5Å
48L96.7Very high97.8Very high103 Ų10369.8 Ų69.854%0.53937%0.368SS..G310 helixtrans-61.6-26.3178.3-174.259.4000112.3Y27 I32 T46Y27-L48 HydrophobicContact CD1-CD2 4.37Å; I32-L48 HydrophobicContact CG2-CB 4.19Å; I32-L48 HydrophobicContact CG2-CD2 3.91Å; I32-L48 HydrophobicContact CG2-CG 4.24Å; T46-L48 PolarHBondContact O-N 2.9Å
49G97.8Very high97.8Very high0 Ų068.9 Ų68.90%036%0.362CS..G310 helixtrans-85.5-10.3179.600000115.7I32 V33 T46 L47 A52 A53I32-G49 WeakPolarHBondContact O-CA 3.09Å; V33-G49 VanDerWaalsContact CG2-O 3.25Å; V33-G49 WeakPolarHBondContact CG2-O 3.38Å; T46-G49 PolarHBondContact O-N 3.3Å; L47-G49 PolarHBondContact O-N 2.93Å; G49-A52 PolarHBondContact O-N 2.98Å; G49-A53 WeakPolarHBondContact O-CB 3.47Å; G49-A53 PolarHBondContact O-N 2.86Å
50L98.1Very high97.8Very high95 Ų9573.6 Ų73.650%0.49738%0.377SS..Hα-helixtrans-55.4-50.3-175.8-70.7169.4000112.8A44 L47 A52 A53 E54A44-L50 HydrophobicContact CB-CD2 3.71Å; A44-L50 HydrophobicContact CB-CG 4.06Å; L47-L50 HydrophobicContact CB-CD1 4.48Å; L47-L50 HydrophobicContact CD2-CD1 3.69Å; L47-L50 WeakPolarHBondContact O-CB 3.39Å; L47-L50 PolarHBondContact O-N 3.5Å; L50-A52 VanDerWaalsContact C-N 3.3Å; L50-A52 PolarHBondContact O-N 2.75Å; L50-A53 PolarHBondContact O-N 3.15Å; L50-E54 PolarHBondContact O-N 3.09Å
51P97.9Very high97.7Very high90 Ų9078 Ų7858%0.58440%0.398SS*.Hα-helixtrans-63.5-37.6-178.3-20.633.8000112.3Y55P51-Y55 WeakPolarHBondContact O-CB 3.32Å; P51-Y55 PolarHBondContact O-N 2.96Å
52A96.8Very high97.6Very high27 Ų2777 Ų7722%0.22339%0.394CS..Hα-helixtrans-71.6-38.6-179.700000112.3V33 G49 L50 W56V33-A52 HydrophobicContact CG2-CB 3.93Å; G49-A52 PolarHBondContact O-N 2.98Å; L50-A52 VanDerWaalsContact C-N 3.3Å; L50-A52 PolarHBondContact O-N 2.75Å; A52-W56 HydrophobicContact CB-CE3 4.46Å; A52-W56 HydrophobicContact CB-CH2 4.38Å; A52-W56 HydrophobicContact CB-CZ3 4.32Å; A52-W56 WeakPolarHBondContact O-CB 3.4Å; A52-W56 PolarHBondContact O-N 3.26Å
53A98.1Very high97.5Very high8 Ų877.4 Ų77.47%0.06640%0.397CS..Hα-helixtrans-64.9-46.5175.900000111.4V33 F42 A44 G49 L50 N57V33-A53 HydrophobicContact CG1-CB 4.27Å; F42-A53 HydrophobicContact CB-CB 4.43Å; A44-A53 HydrophobicContact CB-CB 4.11Å; G49-A53 WeakPolarHBondContact O-CB 3.47Å; G49-A53 PolarHBondContact O-N 2.86Å; L50-A53 PolarHBondContact O-N 3.15Å; A53-N57 VanDerWaalsContact O-CB 3.32Å; A53-N57 WeakPolarHBondContact O-CB 3.39Å; A53-N57 VanDerWaalsContact O-CG 3.22Å; A53-N57 PolarHBondContact O-N 3.02Å; A53-N57 PolarHBondContact O-ND2 2.83Å
54E97.9Very high97.5Very high151 Ų15176.7 Ų76.771%0.70640%0.399SS*.Hα-helixtrans-60.9-49.3176.2-175.7175.5-16900111.3L50 W56 N57 S58L50-E54 PolarHBondContact O-N 3.09Å; E54-W56 PolarHBondContact O-N 2.83Å; E54-N57 PolarHBondContact O-N 2.87Å; E54-S58 PolarHBondContact O-N 2.87Å
55Y97.8Very high97.4Very high136 Ų13685 Ų8553%0.53342%0.424SS..Hα-helixtrans-57.6-51.7178.2178.8-104.9000111.7P51 N57 S58 Q59P51-Y55 WeakPolarHBondContact O-CB 3.32Å; P51-Y55 PolarHBondContact O-N 2.96Å; Y55-N57 PolarHBondContact O-N 2.84Å; Y55-S58 PolarHBondContact O-N 2.86Å; Y55-S58 PolarHBondContact O-OG 3.28Å; Y55-Q59 HydrophobicContact CE1-CG 4.49Å; Y55-Q59 WeakPolarHBondContact O-CG 3.25Å; Y55-Q59 PolarHBondContact O-N 2.97Å
56W97.8Very high97.3Very high62 Ų6284 Ų8424%0.23541%0.413CS..Hα-helixtrans-68.1-32.2-178.5-68.1-29.3000113.8V33 F42 A52 E54 S58 Q59V33-W56 HydrophobicContact CB-CZ3 3.95Å; V33-W56 HydrophobicContact CG1-CE3 3.88Å; V33-W56 HydrophobicContact CG1-CZ3 3.62Å; V33-W56 HydrophobicContact CG2-CZ3 4.37Å; F42-W56 HydrophobicContact CD1-CB 4.43Å; F42-W56 HydrophobicContact CD1-CD2 4.28Å; F42-W56 AromaticContact CD1-CE3 3.39Å; F42-W56 HydrophobicContact CD1-CE3 3.39Å; F42-W56 HydrophobicContact CD1-CZ3 4.01Å; F42-W56 HydrophobicContact CD2-CB 3.61Å; F42-W56 HydrophobicContact CE1-CD2 4.14Å; F42-W56 AromaticContact CE1-CE3 3.53Å; F42-W56 HydrophobicContact CE1-CE3 3.53Å; F42-W56 HydrophobicContact CE1-CZ3 4.07Å; F42-W56 HydrophobicContact CE2-CB 3.74Å; F42-W56 HydrophobicContact CE2-CG 4.46Å; F42-W56 HydrophobicContact CG-CB 3.97Å; F42-W56 AromaticContact CG-CE3 3.97Å; F42-W56 HydrophobicContact CG-CE3 3.97Å; F42-W56 HydrophobicContact CZ-CB 4.17Å; F42-W56 HydrophobicContact CZ-CD2 4.39Å; F42-W56 HydrophobicContact CZ-CE3 4.21Å; F42-W56 HydrophobicContact CZ-CG 4.42Å; A52-W56 HydrophobicContact CB-CE3 4.46Å; A52-W56 HydrophobicContact CB-CH2 4.38Å; A52-W56 HydrophobicContact CB-CZ3 4.32Å; A52-W56 WeakPolarHBondContact O-CB 3.4Å; A52-W56 PolarHBondContact O-N 3.26Å; E54-W56 PolarHBondContact O-N 2.83Å; W56-S58 VanDerWaalsContact C-N 3.3Å; W56-Q59 PolarHBondContact O-N 3.1Å
57N98.3Very high97.3Very high46 Ų4688 Ų8825%0.24642%0.424CS..Hα-helixtrans-71.4-26174.7-72.4-24.2000112.5F42 A53 E54 Y55 Q59F42-N57 WeakPolarHBondContact CB-OD1 3.33Å; F42-N57 PolarHBondContact N-OD1 3.22Å; F42-N57 PolarHBondContact O-ND2 3.04Å; A53-N57 VanDerWaalsContact O-CB 3.32Å; A53-N57 WeakPolarHBondContact O-CB 3.39Å; A53-N57 VanDerWaalsContact O-CG 3.22Å; A53-N57 PolarHBondContact O-N 3.02Å; A53-N57 PolarHBondContact O-ND2 2.83Å; E54-N57 PolarHBondContact O-N 2.87Å; Y55-N57 PolarHBondContact O-N 2.84Å; N57-Q59 VanDerWaalsContact C-N 3.27Å; N57-Q59 PolarHBondContact O-N 2.83Å
58S97.9Very high97.3Very high77 Ų7782.7 Ų82.754%0.53840%0.402SS..Hα-helixtrans-71.2-20.9173.878.30000113.6E54 Y55 W56 K60E54-S58 PolarHBondContact O-N 2.87Å; Y55-S58 PolarHBondContact O-N 2.86Å; Y55-S58 PolarHBondContact O-OG 3.28Å; W56-S58 VanDerWaalsContact C-N 3.3Å; S58-K60 PolarHBondContact O-N 3.03Å
59Q98Very high97.4Very high64 Ų6478.5 Ų78.530%0.29938%0.382SS..  trans-91.894.9-178.6-58-67.8-40.500110.3Y55 W56 N57 D61 I62 L63Y55-Q59 HydrophobicContact CE1-CG 4.49Å; Y55-Q59 WeakPolarHBondContact O-CG 3.25Å; Y55-Q59 PolarHBondContact O-N 2.97Å; W56-Q59 PolarHBondContact O-N 3.1Å; N57-Q59 VanDerWaalsContact C-N 3.27Å; N57-Q59 PolarHBondContact O-N 2.83Å; Q59-D61 VanDerWaalsContact C-N 3.31Å; Q59-D61 PolarHBondContact O-N 3.14Å; Q59-I62 HydrophobicContact CB-CB 3.95Å; Q59-I62 HydrophobicContact CB-CD1 3.64Å; Q59-I62 HydrophobicContact CB-CG1 3.8Å; Q59-I62 HydrophobicContact CG-CD1 3.91Å; Q59-I62 PolarHBondContact O-N 3.17Å; Q59-L63 PolarHBondContact O-N 3.4Å; Q59-L63 VanDerWaalsContact O-N 3.07Å
60K96.3Very high97.4Very high163 Ų16379.4 Ų79.471%0.70939%0.387SS*.Hα-helixtrans-58.2-40.7-174.3-69.8-174.6177.7-179.70113.4S58 L63 E64S58-K60 PolarHBondContact O-N 3.03Å; K60-L63 PolarHBondContact O-N 3.27Å; K60-E64 WeakPolarHBondContact O-CB 3.27Å; K60-E64 WeakPolarHBondContact O-CG 3.48Å; K60-E64 PolarHBondContact O-N 2.99Å
61D97.1Very high97.4Very high103 Ų10379.3 Ų79.355%0.55139%0.387SS*.Hα-helixtrans-62.1-42.3178.466.4-46.3000112.1Q59 R65Q59-D61 VanDerWaalsContact C-N 3.31Å; Q59-D61 PolarHBondContact O-N 3.14Å; D61-R65 VanDerWaalsContact O-CB 3.25Å; D61-R65 WeakPolarHBondContact O-CB 3.23Å; D61-R65 PolarHBondContact O-N 3.05Å
62I95.8Very high97.3Very high50 Ų5084.6 Ų84.626%0.25640%0.396SS..Hα-helixtrans-64.5-46.1176.4-62.8-177.4000110F42 Q59 R65 K66F42-I62 HydrophobicContact CE2-CG2 4.05Å; F42-I62 HydrophobicContact CZ-CG2 4.18Å; Q59-I62 HydrophobicContact CB-CB 3.95Å; Q59-I62 HydrophobicContact CB-CD1 3.64Å; Q59-I62 HydrophobicContact CB-CG1 3.8Å; Q59-I62 HydrophobicContact CG-CD1 3.91Å; Q59-I62 PolarHBondContact O-N 3.17Å; I62-R65 PolarHBondContact O-N 3.39Å; I62-K66 WeakPolarHBondContact O-CB 3.27Å; I62-K66 WeakPolarHBondContact O-CG 3.18Å; I62-K66 PolarHBondContact O-N 2.72Å
63L96.6Very high97.4Very high18 Ų1886.3 Ų86.39%0.09440%0.403CS..Hα-helixtrans-64-46.3-177.9-170.861.7000111.8F35 G40 E41 F42 Q59 K60 K66 R67F35-L63 HydrophobicContact CD2-CD1 4.46Å; F35-L63 HydrophobicContact CE2-CD1 3.97Å; G40-L63 WeakPolarHBondContact O-CD1 3.47Å; E41-L63 HydrophobicContact CB-CD1 4.25Å; F42-L63 HydrophobicContact CD2-CD1 4.36Å; Q59-L63 PolarHBondContact O-N 3.4Å; Q59-L63 VanDerWaalsContact O-N 3.07Å; K60-L63 PolarHBondContact O-N 3.27Å; L63-K66 PolarHBondContact O-N 3.17Å; L63-R67 VanDerWaalsContact O-CG 3.32Å; L63-R67 WeakPolarHBondContact O-CG 3.49Å; L63-R67 PolarHBondContact O-N 3.3Å
64E97.1Very high97.3Very high124 Ų12486 Ų8658%0.57940%0.401SS*.Hα-helixtrans-62.4-44.5175.1-74.2177.2-177.300111.8K60 K66 R67 A68K60-E64 WeakPolarHBondContact O-CB 3.27Å; K60-E64 WeakPolarHBondContact O-CG 3.48Å; K60-E64 PolarHBondContact O-N 2.99Å; E64-K66 VanDerWaalsContact C-N 3.28Å; E64-K66 PolarHBondContact O-N 3.28Å; E64-R67 PolarHBondContact O-N 3.11Å; E64-A68 WeakPolarHBondContact O-CB 3.46Å; E64-A68 PolarHBondContact O-N 2.91Å
65R96.8Very high97.3Very high206 Ų20681.9 Ų81.978%0.77738%0.379SS*.Hα-helixtrans-60-39.2176-176.6177.8177.2179.90.4111.9D61 I62 A69D61-R65 VanDerWaalsContact O-CB 3.25Å; D61-R65 WeakPolarHBondContact O-CB 3.23Å; D61-R65 PolarHBondContact O-N 3.05Å; I62-R65 PolarHBondContact O-N 3.39Å; R65-A69 PolarHBondContact O-N 3.03Å
66K96.4Very high97.2Very high52 Ų5279.9 Ų79.923%0.22637%0.374CS..Hα-helixtrans-70.3-40.3177.6-74.8-72.4-175.3176.60112.5S23 F35 F42 I62 L63 E64 A68 A69S23-K66 PolarHBondContact OG-NZ 3.21Å; F35-K66 HydrophobicContact CD1-CB 4.24Å; F35-K66 HydrophobicContact CD2-CB 4.04Å; F35-K66 HydrophobicContact CE1-CB 4.04Å; F35-K66 HydrophobicContact CE2-CB 3.83Å; F35-K66 HydrophobicContact CG-CB 4.25Å; F35-K66 HydrophobicContact CZ-CB 3.83Å; F42-K66 HydrophobicContact CE2-CG 4.11Å; F42-K66 HydrophobicContact CZ-CD 4.21Å; F42-K66 HydrophobicContact CZ-CG 3.73Å; I62-K66 WeakPolarHBondContact O-CB 3.27Å; I62-K66 WeakPolarHBondContact O-CG 3.18Å; I62-K66 PolarHBondContact O-N 2.72Å; L63-K66 PolarHBondContact O-N 3.17Å; E64-K66 VanDerWaalsContact C-N 3.28Å; E64-K66 PolarHBondContact O-N 3.28Å; K66-A68 VanDerWaalsContact C-N 3.35Å; K66-A69 WeakPolarHBondContact O-CB 3.05Å; K66-A69 PolarHBondContact O-N 3.29Å
67R97.5Very high97.1Very high125 Ų12580.6 Ų80.647%0.47238%0.382SS..Hα-helixtrans-60.2-45.4173-70.9167.7179.4172.8-2.4111.3F35 G40 L63 E64 A69F35-R67 HydrophobicContact CE2-CG 4.34Å; F35-R67 HydrophobicContact CZ-CG 3.91Å; G40-R67 VanDerWaalsContact O-CZ 3.28Å; G40-R67 PolarHBondContact O-NE 2.92Å; G40-R67 PolarHBondContact O-NH2 2.9Å; L63-R67 VanDerWaalsContact O-CG 3.32Å; L63-R67 WeakPolarHBondContact O-CG 3.49Å; L63-R67 PolarHBondContact O-N 3.3Å; E64-R67 PolarHBondContact O-N 3.11Å; R67-A69 PolarHBondContact O-N 2.95Å
68A97.8Very high97Very high37 Ų3780 Ų8031%0.30638%0.377SS..THydrogen-bonded Turntrans-68.8-14178.200000114.2E64 K66 V70 D71 R72E64-A68 WeakPolarHBondContact O-CB 3.46Å; E64-A68 PolarHBondContact O-N 2.91Å; K66-A68 VanDerWaalsContact C-N 3.35Å; A68-V70 PolarHBondContact O-N 3.34Å; A68-D71 PolarHBondContact O-N 2.83Å; A68-R72 WeakPolarHBondContact O-CB 3.37Å; A68-R72 PolarHBondContact O-N 3.13Å
69A97.8Very high96.8Very high15 Ų1582 Ų8212%0.12438%0.378CS..Hα-helixtrans-70.8-16.8-178.400000113.3L21 R65 K66 R67 D71 V73 C74L21-A69 HydrophobicContact CD2-CB 3.52Å; R65-A69 PolarHBondContact O-N 3.03Å; K66-A69 WeakPolarHBondContact O-CB 3.05Å; K66-A69 PolarHBondContact O-N 3.29Å; R67-A69 PolarHBondContact O-N 2.95Å; A69-D71 VanDerWaalsContact C-N 3.32Å; A69-D71 PolarHBondContact O-N 2.71Å; A69-V73 HydrophobicContact CB-CB 4.4Å; A69-V73 HydrophobicContact CB-CG2 3.97Å; A69-V73 WeakPolarHBondContact O-CA 3.42Å; A69-V73 VanDerWaalsContact O-CB 3.25Å; A69-V73 WeakPolarHBondContact O-CB 3.39Å; A69-V73 PolarHBondContact O-N 3.4Å; A69-C74 PolarHBondContact O-N 3.36Å; A69-C74 VanDerWaalsContact O-N 3.11Å
70V97.9Very high96.7Very high18 Ų1883.2 Ų83.211%0.10939%0.386CS..Iπ-helixtrans-56-49.8169.2177.40000110.1V19 L21 S37 A68 C74 R75V19-V70 HydrophobicContact CB-CG1 3.98Å; V19-V70 HydrophobicContact CG1-CG1 3.91Å; L21-V70 HydrophobicContact CB-CG2 3.82Å; S37-V70 VanDerWaalsContact CB-CG2 3.45Å; A68-V70 PolarHBondContact O-N 3.34Å; V70-C74 VanDerWaalsContact O-CB 3.22Å; V70-C74 WeakPolarHBondContact O-CB 3.37Å; V70-C74 PolarHBondContact O-N 3.21Å; V70-R75 PolarHBondContact O-N 3.11Å
71D97.6Very high96.5Very high93 Ų9379.2 Ų79.250%0.49737%0.37SS..Iπ-helixtrans-82.4-47.3-179-57.6-45.5000111.6A68 A69 V73 R75 H76A68-D71 PolarHBondContact O-N 2.83Å; A69-D71 VanDerWaalsContact C-N 3.32Å; A69-D71 PolarHBondContact O-N 2.71Å; D71-V73 PolarHBondContact O-N 3.38Å; D71-R75 WeakPolarHBondContact OD1-CD 3.38Å; D71-R75 IonicContact OD1-CZ 3.69Å; D71-R75 IonicContact OD1-NE 2.86Å; D71-R75 PolarHBondContact OD1-NE 3.24Å; D71-H76 PolarHBondContact O-N 2.56Å
72R97.1Very high96.3Very high201 Ų20177.7 Ų77.776%0.75836%0.361SS*.Iπ-helixtrans-72.6-25.5-172.9-68.1-167.2175.8-168.80.8114.5A68 H76A68-R72 WeakPolarHBondContact O-CB 3.37Å; A68-R72 PolarHBondContact O-N 3.13Å; R72-H76 VanDerWaalsContact O-CB 3.26Å; R72-H76 WeakPolarHBondContact O-CB 3.32Å
73V96.9Very high95.8Very high64 Ų6485.1 Ų85.139%0.38839%0.386SS..Iπ-helixtrans-112.6-60.6-179.7-176.90000109.9A69 D71 N77A69-V73 HydrophobicContact CB-CB 4.4Å; A69-V73 HydrophobicContact CB-CG2 3.97Å; A69-V73 WeakPolarHBondContact O-CA 3.42Å; A69-V73 VanDerWaalsContact O-CB 3.25Å; A69-V73 WeakPolarHBondContact O-CB 3.39Å; A69-V73 PolarHBondContact O-N 3.4Å; D71-V73 PolarHBondContact O-N 3.38Å; V73-N77 WeakPolarHBondContact O-CB 3.1Å; V73-N77 PolarHBondContact O-N 2.88Å; V73-N77 PolarHBondContact O-ND2 3.23Å
74C97.8Very high95.5Very high1 Ų188 Ų881%0.00741%0.405CS..Iπ-helixtrans-65.8-55.3-172.5-600000112.1C10 F12 V19 L21 A69 V70 Y78C10-C74 HydrophobicContact CB-CB 3.55Å; C10-C74 WeakPolarHBondContact CB-SG 3.33Å; C10-C74 WeakPolarHBondContact SG-CA 3.31Å; C10-C74 WeakPolarHBondContact SG-CB 3.4Å; C10-C74 CovalentContact SG-SG 2.03Å; C10-C74 PolarHBondContact SG-SG 3.34Å; F12-C74 HydrophobicContact CE1-CB 4.17Å; F12-C74 HydrophobicContact CZ-CB 3.95Å; F12-C74 WeakPolarHBondContact CZ-O 3.45Å; V19-C74 HydrophobicContact CG1-CB 3.53Å; L21-C74 VanDerWaalsContact CD1-SG 3.51Å; A69-C74 PolarHBondContact O-N 3.36Å; A69-C74 VanDerWaalsContact O-N 3.11Å; V70-C74 VanDerWaalsContact O-CB 3.22Å; V70-C74 WeakPolarHBondContact O-CB 3.37Å; V70-C74 PolarHBondContact O-N 3.21Å; C74-Y78 VanDerWaalsContact O-CB 3.28Å; C74-Y78 WeakPolarHBondContact O-CB 3.38Å; C74-Y78 PolarHBondContact O-N 2.81Å
75R97.3Very high95.1Very high65 Ų6583.7 Ų83.725%0.24539%0.387CS..Iπ-helixtrans-65.9-43.3-179.4-63.4-178.2-169.8-76.70112.1T16 V19 V70 D71 Y78 Q79T16-R75 PolarHBondContact O-NH1 3.47Å; V19-R75 HydrophobicContact CG2-CG 4.13Å; V19-R75 VanDerWaalsContact CG2-NH1 3.26Å; V70-R75 PolarHBondContact O-N 3.11Å; D71-R75 WeakPolarHBondContact OD1-CD 3.38Å; D71-R75 IonicContact OD1-CZ 3.69Å; D71-R75 IonicContact OD1-NE 2.86Å; D71-R75 PolarHBondContact OD1-NE 3.24Å; R75-Y78 PolarHBondContact O-N 3.22Å; R75-Q79 WeakPolarHBondContact O-CG 3.38Å; R75-Q79 PolarHBondContact O-N 2.9Å
76H95.8Very high94.8Very high94 Ų9477.7 Ų77.744%0.43537%0.369SS..Hα-helixtrans-56.1-53.4176.5179.168.8000111.9D71 R72 Y78 Q79 L80D71-H76 PolarHBondContact O-N 2.56Å; R72-H76 VanDerWaalsContact O-CB 3.26Å; R72-H76 WeakPolarHBondContact O-CB 3.32Å; H76-Y78 VanDerWaalsContact C-N 3.35Å; H76-Y78 PolarHBondContact O-N 3.04Å; H76-Q79 WeakPolarHBondContact O-CB 3.34Å; H76-Q79 PolarHBondContact O-N 2.71Å; H76-L80 PolarHBondContact O-N 3.02Å
77N96.1Very high94.6Very high77 Ų7781.2 Ų81.241%0.41239%0.387SS..Hα-helixtrans-66-38.3-179.8-68.9-10.6000111.6V73 Q79 L80 E81V73-N77 WeakPolarHBondContact O-CB 3.1Å; V73-N77 PolarHBondContact O-N 2.88Å; V73-N77 PolarHBondContact O-ND2 3.23Å; N77-Q79 VanDerWaalsContact C-N 3.26Å; N77-Q79 PolarHBondContact O-N 2.94Å; N77-L80 WeakPolarHBondContact O-CB 3.46Å; N77-L80 PolarHBondContact O-N 2.83Å; N77-L80 VanDerWaalsContact O-N 3.11Å; N77-E81 WeakPolarHBondContact O-CB 3.37Å; N77-E81 WeakPolarHBondContact O-CG 3.1Å; N77-E81 PolarHBondContact O-N 2.9Å
78Y96.2Very high94.5Very high34 Ų3480.2 Ų80.213%0.13338%0.383CS..Hα-helixtrans-56.8-41.2174.3-175.1-79.2000111.8F12 T16 C74 R75 H76 L80 E81 L82 L86F12-Y78 HydrophobicContact CB-CD2 4.35Å; F12-Y78 HydrophobicContact CB-CE2 4.11Å; F12-Y78 AromaticContact CD1-CD2 3.38Å; F12-Y78 HydrophobicContact CD1-CD2 3.38Å; F12-Y78 AromaticContact CD1-CE2 3.92Å; F12-Y78 HydrophobicContact CD1-CE2 3.92Å; F12-Y78 HydrophobicContact CD1-CG 4.03Å; F12-Y78 AromaticContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CD2 3.88Å; F12-Y78 HydrophobicContact CD2-CE2 4.34Å; F12-Y78 AromaticContact CE1-CD2 3.48Å; F12-Y78 HydrophobicContact CE1-CD2 3.48Å; F12-Y78 VanDerWaalsContact CE1-CD2 3.48Å; F12-Y78 HydrophobicContact CE1-CE2 4.45Å; F12-Y78 AromaticContact CE1-CG 3.81Å; F12-Y78 HydrophobicContact CE1-CG 3.81Å; F12-Y78 AromaticContact CE2-CD2 3.95Å; F12-Y78 HydrophobicContact CE2-CD2 3.95Å; F12-Y78 AromaticContact CG-CD2 3.6Å; F12-Y78 HydrophobicContact CG-CD2 3.6Å; F12-Y78 AromaticContact CG-CE2 3.87Å; F12-Y78 HydrophobicContact CG-CE2 3.87Å; F12-Y78 AromaticContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CD2 3.77Å; F12-Y78 HydrophobicContact CZ-CG 4.21Å; T16-Y78 HydrophobicContact CG2-CD1 3.33Å; T16-Y78 HydrophobicContact CG2-CD2 4.29Å; T16-Y78 HydrophobicContact CG2-CE1 3.65Å; T16-Y78 HydrophobicContact CG2-CG 3.71Å; C74-Y78 VanDerWaalsContact O-CB 3.28Å; C74-Y78 WeakPolarHBondContact O-CB 3.38Å; C74-Y78 PolarHBondContact O-N 2.81Å; R75-Y78 PolarHBondContact O-N 3.22Å; H76-Y78 VanDerWaalsContact C-N 3.35Å; H76-Y78 PolarHBondContact O-N 3.04Å; Y78-L80 VanDerWaalsContact C-N 3.32Å; Y78-L80 PolarHBondContact O-N 2.9Å; Y78-E81 PolarHBondContact O-N 3.31Å; Y78-L82 HydrophobicContact CE1-CD1 4.33Å; Y78-L82 WeakPolarHBondContact O-CB 3.42Å; Y78-L82 PolarHBondContact O-N 3.35Å; Y78-L86 HydrophobicContact CD1-CD1 4.09Å; Y78-L86 HydrophobicContact CD2-CD1 3.72Å; Y78-L86 HydrophobicContact CE1-CD1 3.8Å; Y78-L86 HydrophobicContact CE2-CD1 3.43Å; Y78-L86 VanDerWaalsContact CE2-CD1 3.43Å; Y78-L86 HydrophobicContact CG-CD1 4.05Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.45Å
79Q94.1Very high94.5Very high119 Ų11984.1 Ų84.156%0.55639%0.39SS*.Hα-helixtrans-65.6-34.9177.9-72.7174.5-14.700112.7R75 H76 N77R75-Q79 WeakPolarHBondContact O-CG 3.38Å; R75-Q79 PolarHBondContact O-N 2.9Å; H76-Q79 WeakPolarHBondContact O-CB 3.34Å; H76-Q79 PolarHBondContact O-N 2.71Å; N77-Q79 VanDerWaalsContact C-N 3.26Å; N77-Q79 PolarHBondContact O-N 2.94Å
80L94Very high94.5Very high88 Ų8885.4 Ų85.446%0.46140%0.396SS..Hα-helixtrans-68.4-47.5173.7-62.5177.7000110.7H76 N77 Y78 L82 R83H76-L80 PolarHBondContact O-N 3.02Å; N77-L80 WeakPolarHBondContact O-CB 3.46Å; N77-L80 PolarHBondContact O-N 2.83Å; N77-L80 VanDerWaalsContact O-N 3.11Å; Y78-L80 VanDerWaalsContact C-N 3.32Å; Y78-L80 PolarHBondContact O-N 2.9Å; L80-L82 VanDerWaalsContact C-N 3.25Å; L80-L82 PolarHBondContact O-N 2.86Å; L80-R83 PolarHBondContact O-N 3.45Å
81E93.5Very high94.5Very high80 Ų8090.1 Ų90.137%0.37442%0.417SS..Hα-helixtrans-67.4-24.2179.2-68-59.6162.200113.4N77 Y78 R83 T84 T85 L86N77-E81 WeakPolarHBondContact O-CB 3.37Å; N77-E81 WeakPolarHBondContact O-CG 3.1Å; N77-E81 PolarHBondContact O-N 2.9Å; Y78-E81 PolarHBondContact O-N 3.31Å; E81-R83 PolarHBondContact O-N 3.17Å; E81-T84 WeakPolarHBondContact CA-OG1 3.36Å; E81-T84 CarbonylContact O-C 3.54Å; E81-T84 PolarHBondContact O-N 2.86Å; E81-T84 PolarHBondContact O-OG1 2.82Å; E81-T84 PolarHBondContact OE2-OG1 3.44Å; E81-T84 VanDerWaalsContact OE2-OG1 3.13Å; E81-T85 PolarHBondContact O-N 3.39Å; E81-T85 WeakPolarHBondContact OE2-CB 3.35Å; E81-T85 WeakPolarHBondContact OE2-CG2 3.49Å; E81-T85 PolarHBondContact OE2-OG1 2.87Å; E81-L86 HydrophobicContact CB-CD1 4.25Å; E81-L86 HydrophobicContact CB-CG 4.14Å; E81-L86 PolarHBondContact O-N 3.01Å
82L91.9Very high94.5Very high70 Ų7086.1 Ų86.137%0.36640%0.396SS..THydrogen-bonded Turntrans-57.8-32.4174.5-172.163000111.9Y78 L80 T84 L86 Q87Y78-L82 HydrophobicContact CE1-CD1 4.33Å; Y78-L82 WeakPolarHBondContact O-CB 3.42Å; Y78-L82 PolarHBondContact O-N 3.35Å; L80-L82 VanDerWaalsContact C-N 3.25Å; L80-L82 PolarHBondContact O-N 2.86Å; L82-T84 VanDerWaalsContact C-N 3.31Å; L82-L86 HydrophobicContact CB-CD1 4.39Å; L82-L86 HydrophobicContact CD1-CB 4.36Å; L82-L86 HydrophobicContact CD1-CD1 4.32Å; L82-Q87 WeakPolarHBondContact O-CG 3.48Å; L82-Q87 PolarHBondContact O-OE1 2.93Å
83R86.6Confident94.6Very high206 Ų20680 Ų8078%0.77738%0.381SS*.THydrogen-bonded Turntrans-83.6-9-179.7-59.4-179.8-180-176.9-0.9113.1L80 E81L80-R83 PolarHBondContact O-N 3.45Å; E81-R83 PolarHBondContact O-N 3.17Å
84T88.6Confident94.7Very high80 Ų8077.9 Ų77.949%0.49137%0.368SS..THydrogen-bonded Turntrans-129.5-91.1-17255.40000110.3E81 L82 R88E81-T84 WeakPolarHBondContact CA-OG1 3.36Å; E81-T84 CarbonylContact O-C 3.54Å; E81-T84 PolarHBondContact O-N 2.86Å; E81-T84 PolarHBondContact O-OG1 2.82Å; E81-T84 PolarHBondContact OE2-OG1 3.44Å; E81-T84 VanDerWaalsContact OE2-OG1 3.13Å; L82-T84 VanDerWaalsContact C-N 3.31Å; T84-R88 PolarHBondContact O-N 2.89Å
85T88.6Confident94.7Very high33 Ų3381.1 Ų81.120%0.20239%0.388CS..THydrogen-bonded Turntrans-73.8-33.1-166.259.90000113.5E81 Q87 R88 W148E81-T85 PolarHBondContact O-N 3.39Å; E81-T85 WeakPolarHBondContact OE2-CB 3.35Å; E81-T85 WeakPolarHBondContact OE2-CG2 3.49Å; E81-T85 PolarHBondContact OE2-OG1 2.87Å; T85-Q87 VanDerWaalsContact C-N 3.34Å; T85-R88 WeakPolarHBondContact O-CB 3.1Å; T85-R88 PolarHBondContact O-N 3.21Å; T85-W148 HydrophobicContact CG2-CH2 3.81Å; T85-W148 HydrophobicContact CG2-CZ3 3.93Å
86L91.7Very high94.7Very high79 Ų7979.3 Ų79.341%0.41438%0.383SS..THydrogen-bonded Turntrans-75.9-24.4-177.6-61.6178.4000113Y78 E81 L82Y78-L86 HydrophobicContact CD1-CD1 4.09Å; Y78-L86 HydrophobicContact CD2-CD1 3.72Å; Y78-L86 HydrophobicContact CE1-CD1 3.8Å; Y78-L86 HydrophobicContact CE2-CD1 3.43Å; Y78-L86 VanDerWaalsContact CE2-CD1 3.43Å; Y78-L86 HydrophobicContact CG-CD1 4.05Å; Y78-L86 VanDerWaalsContact CZ-CD1 3.45Å; E81-L86 HydrophobicContact CB-CD1 4.25Å; E81-L86 HydrophobicContact CB-CG 4.14Å; E81-L86 PolarHBondContact O-N 3.01Å; L82-L86 HydrophobicContact CB-CD1 4.39Å; L82-L86 HydrophobicContact CD1-CB 4.36Å; L82-L86 HydrophobicContact CD1-CD1 4.32Å
87Q91.9Very high94.7Very high126 Ų12677.3 Ų77.359%0.58938%0.379SS*.THydrogen-bonded Turntrans-97.1-5.1174.8-75.7178.7-6.900112.8L82 T85 R89L82-Q87 WeakPolarHBondContact O-CG 3.48Å; L82-Q87 PolarHBondContact O-OE1 2.93Å; T85-Q87 VanDerWaalsContact C-N 3.34Å; Q87-R89 PolarHBondContact O-N 3.47Å
88R95.2Very high94.6Very high104 Ų10475.7 Ų75.739%0.39237%0.373SS..  trans-58.1128.3179.1-177.7-179.6175.284.8-2.5110.1T84 T85 V90 Y118T84-R88 PolarHBondContact O-N 2.89Å; T85-R88 WeakPolarHBondContact O-CB 3.1Å; T85-R88 PolarHBondContact O-N 3.21Å; R88-V90 HydrophobicContact CG-CG2 4.33Å; R88-Y118 HydrophobicContact CB-CD1 3.95Å; R88-Y118 HydrophobicContact CB-CE1 3.82Å; R88-Y118 HydrophobicContact CG-CD1 3.75Å; R88-Y118 HydrophobicContact CG-CE1 4.07Å; R88-Y118 VanDerWaalsContact O-CD1 3.31Å; R88-Y118 WeakPolarHBondContact O-CD1 3.47Å
89R97.1Very high94.2Very high119 Ų11977.4 Ų77.445%0.44939%0.39SS..  trans-131.5131.1173.2-66.1-60.9-170-159.8-1.4107.7Q87 Y118 P173Q87-R89 PolarHBondContact O-N 3.47Å; R89-Y118 CarbonylContact C-O 3.58Å; R89-Y118 WeakPolarHBondContact CA-O 3.32Å; R89-P173 PolarHBondContact NE-O 3.06Å; R89-P173 VanDerWaalsContact NH1-CB 3.32Å
90V98Very high93.8Very high42 Ų4281 Ų8126%0.25540%0.399SS..BIsolated β-bridgetrans-131.2125.9172.8-173.20000106.9R88 D116 Y118 H172 S174R88-V90 HydrophobicContact CG-CG2 4.33Å; V90-D116 WeakPolarHBondContact CG1-O 3.33Å; V90-Y118 PolarHBondContact N-O 2.67Å; V90-Y118 PolarHBondContact O-N 2.85Å; V90-Y118 VanDerWaalsContact O-N 3.1Å; V90-H172 PolarHBondContact O-CE1 2.95Å; V90-H172 VanDerWaalsContact O-CE1 3.24Å; V90-S174 PolarHBondContact O-OG 3.03Å
91E98.5Very high93.2Very high118 Ų11883.5 Ų83.555%0.55142%0.417SS*.PPolyproline II helixtrans-70.8142-178.8-64.1-174.8168.300111.7S174 L175E91-S174 VanDerWaalsContact CA-OG 3.25Å; E91-S174 WeakPolarHBondContact CA-OG 3.37Å; E91-S174 WeakPolarHBondContact CG-OG 3.49Å; E91-L175 HydrophobicContact CB-CD2 4.02Å; E91-L175 HydrophobicContact CG-CD2 3.74Å
92P98.6Very high92.3Very high8 Ų884.2 Ų84.25%0.05242%0.421CS..PPolyproline II helixtrans-71.3144.7175.124.4-29000112.4V94 V114 T115 F117 V170 H172 L175 I179P92-V94 HydrophobicContact CB-CG2 4.33Å; P92-V114 HydrophobicContact CB-CG1 3.49Å; P92-V114 VanDerWaalsContact CB-CG1 3.49Å; P92-V114 HydrophobicContact CG-CG1 4.36Å; P92-T115 WeakPolarHBondContact CA-O 3.04Å; P92-F117 HydrophobicContact CB-CB 3.76Å; P92-F117 HydrophobicContact CB-CD1 4.16Å; P92-F117 HydrophobicContact CB-CG 4.26Å; P92-F117 HydrophobicContact CG-CB 4.42Å; P92-V170 HydrophobicContact CG-CG1 4Å; P92-H172 HydrophobicContact CG-CB 4.22Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; P92-I179 HydrophobicContact CG-CD1 4.19Å
93T98.5Very high91.5Very high73 Ų7383 Ų8345%0.44842%0.421SS..EExtended strand (participates in β ladder)trans-88.7127.6158.8-58.80000108.7V114 T115T93-V114 WeakPolarHBondContact O-CA 3.27Å; T93-T115 PolarHBondContact N-O 2.73Å; T93-T115 PolarHBondContact O-N 2.84Å; T93-T115 PolarHBondContact O-OG1 3.05Å
94V98.6Very high90.9Very high19 Ų1977.2 Ų77.212%0.11541%0.405CS..EExtended strand (participates in β ladder)trans-118.6125.7-176.5-173.40000109.7P92 S113 V114 V170 I179 V181P92-V94 HydrophobicContact CB-CG2 4.33Å; V94-S113 WeakPolarHBondContact CA-O 3.43Å; V94-V114 HydrophobicContact CG1-CG2 4.46Å; V94-V114 HydrophobicContact CG2-CG1 4.27Å; V94-V114 HydrophobicContact CG2-CG2 4.5Å; V94-V170 HydrophobicContact CG1-CG2 4.02Å; V94-V170 HydrophobicContact CG2-CB 4.17Å; V94-V170 HydrophobicContact CG2-CG1 4.39Å; V94-V170 HydrophobicContact CG2-CG2 3.78Å; V94-I179 HydrophobicContact CB-CG2 4.06Å; V94-I179 HydrophobicContact CG2-CB 4.31Å; V94-I179 HydrophobicContact CG2-CD1 4.17Å; V94-I179 HydrophobicContact CG2-CG2 3.84Å; V94-V181 HydrophobicContact CB-CG2 3.86Å; V94-V181 HydrophobicContact CG1-CB 4.27Å; V94-V181 HydrophobicContact CG1-CG2 3.64Å
95T98.1Very high90.5Very high70 Ų7079 Ų7943%0.42941%0.411SS..EExtended strand (participates in β ladder)trans-135.9141175.459.70000110.4S113T95-S113 PolarHBondContact N-O 2.86Å; T95-S113 PolarHBondContact O-N 2.81Å
96I97.4Very high90.2Very high27 Ų2783.2 Ų83.214%0.13843%0.429CS..EExtended strand (participates in β ladder)trans-106.1135.7172.3-60.6176.5000109.5L110 V111 W126 C168 V181 W183I96-L110 HydrophobicContact CG2-CD1 3.54Å; I96-L110 HydrophobicContact CG2-CD2 3.85Å; I96-L110 HydrophobicContact CG2-CG 3.53Å; I96-V111 WeakPolarHBondContact CA-O 3.37Å; I96-W126 HydrophobicContact CD1-CH2 3.86Å; I96-W126 HydrophobicContact CD1-CZ3 3.89Å; I96-W126 HydrophobicContact CG1-CH2 4.04Å; I96-W126 HydrophobicContact CG2-CH2 3.91Å; I96-C168 HydrophobicContact CD1-CB 3.64Å; I96-C168 HydrophobicContact CG1-CB 3.97Å; I96-V181 HydrophobicContact CB-CG1 4.46Å; I96-V181 HydrophobicContact CD1-CB 3.93Å; I96-V181 HydrophobicContact CD1-CG1 3.86Å; I96-V181 WeakPolarHBondContact CD1-O 3.43Å; I96-V181 HydrophobicContact CG1-CB 4.18Å; I96-V181 HydrophobicContact CG1-CG1 3.91Å; I96-W183 HydrophobicContact CB-CB 4.22Å; I96-W183 HydrophobicContact CD1-CB 4.23Å; I96-W183 HydrophobicContact CG2-CB 3.61Å; I96-W183 HydrophobicContact CG2-CG 3.91Å
97S94.5Very high90Very high51 Ų5185.5 Ų85.536%0.35744%0.437SS..EExtended strand (participates in β ladder)trans-146.8143.1172.658.50000110.8V111S97-V111 PolarHBondContact N-O 3.36Å; S97-V111 WeakPolarHBondContact O-CB 3.44Å; S97-V111 PolarHBondContact O-N 2.8Å
98P94.1Very high89.9Confident43 Ų4380 Ų8028%0.27941%0.411SS..EExtended strand (participates in β ladder)trans-73.9145.9170.633-35.2000110R100 L110P98-R100 WeakPolarHBondContact CB-O 3.4Å; P98-R100 PolarHBondContact O-N 2.84Å; P98-L110 HydrophobicContact CB-CD1 4.32Å
99S89.1Confident89.8Confident70 Ų7077 Ų7749%0.4940%0.403SS..SBendtrans-64.4-29.8178.1177.60000112.3L109S99-L109 WeakPolarHBondContact CB-O 3.45Å; S99-L109 PolarHBondContact N-O 2.83Å
100R85.1Confident89.8Confident196 Ų19671.3 Ų71.374%0.7438%0.381SS*.SBendtrans-140.2163.2178.4-55.9-177.7-164.1-163.93.9110.3P98 E102 N108P98-R100 WeakPolarHBondContact CB-O 3.4Å; P98-R100 PolarHBondContact O-N 2.84Å; R100-E102 PolarHBondContact O-N 3.48Å; R100-N108 PolarHBondContact N-OD1 3.11Å; R100-N108 PolarHBondContact O-ND2 3.3Å
101T80.6Confident89.8Confident139 Ų13970.2 Ų70.285%0.85338%0.375SS*.  trans-49.7131.2173.9-49.40000110.6
102E75.4Confident89.8Confident95 Ų9564.6 Ų64.644%0.44435%0.349SS..  trans-68135.5-173.7-167.4-171.3166.700111.9R100 P160 W183R100-E102 PolarHBondContact O-N 3.48Å; E102-P160 HydrophobicContact CG-CG 4.28Å; E102-W183 VanDerWaalsContact CD-CH2 3.45Å; E102-W183 HydrophobicContact CG-CH2 4.08Å; E102-W183 HydrophobicContact CG-CZ2 4.16Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.26Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.2Å
103A75.6Confident89.7Confident45 Ų4565.2 Ų65.237%0.37235%0.353SS..  trans-137.8120.9168.300000108.4H106A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.46Å; A103-H106 PolarHBondContact O-N 2.94Å; A103-H106 VanDerWaalsContact O-N 3.17Å
104L73.6Confident89.8Confident85 Ų8561.8 Ų61.845%0.44533%0.332SS..THydrogen-bonded Turntrans-57.4142180-69.8171.8000110.9H106L104-H106 PolarHBondContact O-CD2 3Å; L104-H106 VanDerWaalsContact O-CD2 3.3Å; L104-H106 PolarHBondContact O-N 2.03Å
105N80.1Confident89.8Confident116 Ų11662.4 Ų62.462%0.6234%0.336SS*.THydrogen-bonded Turntrans61.513.1-177.7-49.6-55.2000115.3P160N105-P160 PolarHBondContact N-O 2.76Å
106H82.6Confident89.7Confident123 Ų12362.6 Ų62.657%0.56933%0.334SS*.SBendtrans-108.7143.3170.3-70.4-87.3000111A103 L104 N108 P160A103-H106 HydrophobicContact CB-CB 4.07Å; A103-H106 WeakPolarHBondContact O-CB 3.46Å; A103-H106 PolarHBondContact O-N 2.94Å; A103-H106 VanDerWaalsContact O-N 3.17Å; L104-H106 PolarHBondContact O-CD2 3Å; L104-H106 VanDerWaalsContact O-CD2 3.3Å; L104-H106 PolarHBondContact O-N 2.03Å; H106-N108 PolarHBondContact O-N 3.41Å; H106-P160 WeakPolarHBondContact O-CD 3.37Å
107H87Confident89.8Confident127 Ų12761.3 Ų61.359%0.58833%0.328SS*.  trans-60.1130.4176.1178-82.1000111.1M158H107-M158 WeakPolarHBondContact CA-O 3.36Å
108N90.6Very high90Very high10 Ų1060.7 Ų60.75%0.05332%0.318CS..EExtended strand (participates in β ladder)trans-141.5174.9174.3-154.7-8000109.8R100 H106 M158R100-N108 PolarHBondContact N-OD1 3.11Å; R100-N108 PolarHBondContact O-ND2 3.3Å; H106-N108 PolarHBondContact O-N 3.41Å; N108-M158 HydrophobicContact CB-SD 4.14Å; N108-M158 PolarHBondContact N-O 3.2Å; N108-M158 PolarHBondContact O-N 2.98Å
109L93.6Very high90.1Very high40 Ų4059.2 Ų59.221%0.20931%0.308CS..EExtended strand (participates in β ladder)trans-128.7123177.7-178.3130.5000108.4S99 V111 M155 L156 E157S99-L109 WeakPolarHBondContact CB-O 3.45Å; S99-L109 PolarHBondContact N-O 2.83Å; L109-V111 HydrophobicContact CD2-CG2 3.64Å; L109-M155 HydrophobicContact CD1-CB 3.97Å; L109-M155 HydrophobicContact CD2-CB 3.78Å; L109-M155 HydrophobicContact CD2-CG 3.76Å; L109-M155 HydrophobicContact CD2-SD 4Å; L109-M155 HydrophobicContact CG-CB 3.95Å; L109-M155 HydrophobicContact CG-CG 4.49Å; L109-L156 CarbonylContact C-O 3.59Å; L109-L156 WeakPolarHBondContact CA-O 3.33Å; L109-E157 HydrophobicContact CD1-CG 4.22Å
110L95.8Very high90.5Very high0 Ų057.5 Ų57.50%030%0.298CS..EExtended strand (participates in β ladder)trans-95.4126.1178.9-162.565.4000108.9I96 P98 W126 M155 L156 M158 Y166 W183I96-L110 HydrophobicContact CG2-CD1 3.54Å; I96-L110 HydrophobicContact CG2-CD2 3.85Å; I96-L110 HydrophobicContact CG2-CG 3.53Å; P98-L110 HydrophobicContact CB-CD1 4.32Å; L110-W126 HydrophobicContact CB-CH2 4.2Å; L110-W126 HydrophobicContact CB-CZ2 4.36Å; L110-W126 HydrophobicContact CD2-CH2 3.45Å; L110-W126 VanDerWaalsContact CD2-CH2 3.45Å; L110-W126 HydrophobicContact CD2-CZ2 4.36Å; L110-W126 HydrophobicContact CD2-CZ3 3.55Å; L110-W126 HydrophobicContact CG-CH2 3.62Å; L110-W126 HydrophobicContact CG-CZ2 4.22Å; L110-W126 HydrophobicContact CG-CZ3 4.26Å; L110-M155 CarbonylContact O-C 3.52Å; L110-M155 VanDerWaalsContact O-CA 3.26Å; L110-M155 WeakPolarHBondContact O-CA 3.28Å; L110-L156 PolarHBondContact N-O 2.95Å; L110-L156 PolarHBondContact O-N 3.01Å; L110-M158 HydrophobicContact CB-CE 4.35Å; L110-M158 HydrophobicContact CB-CG 4.32Å; L110-M158 HydrophobicContact CD1-CE 4.37Å; L110-Y166 HydrophobicContact CD2-CD1 4.45Å; L110-Y166 HydrophobicContact CD2-CD2 4.47Å; L110-Y166 HydrophobicContact CD2-CG 3.93Å; L110-W183 HydrophobicContact CD1-CB 4.48Å; L110-W183 HydrophobicContact CD1-CD2 3.63Å; L110-W183 HydrophobicContact CD1-CE3 4.06Å; L110-W183 HydrophobicContact CD1-CG 3.81Å; L110-W183 HydrophobicContact CD1-CZ2 4.48Å; L110-W183 HydrophobicContact CD2-CB 4.17Å; L110-W183 HydrophobicContact CD2-CD2 4.12Å; L110-W183 HydrophobicContact CD2-CE3 3.95Å; L110-W183 HydrophobicContact CD2-CG 4.23Å
111V97.6Very high91.1Very high20 Ų2053.1 Ų53.112%0.12129%0.286CS..EExtended strand (participates in β ladder)trans-107.8116.2-174.5-1700000109.3I96 S97 L109 L153 M155I96-V111 WeakPolarHBondContact CA-O 3.37Å; S97-V111 PolarHBondContact N-O 3.36Å; S97-V111 WeakPolarHBondContact O-CB 3.44Å; S97-V111 PolarHBondContact O-N 2.8Å; L109-V111 HydrophobicContact CD2-CG2 3.64Å; V111-L153 HydrophobicContact CG1-CB 4.28Å; V111-L153 HydrophobicContact CG1-CD2 4.43Å; V111-M155 HydrophobicContact CG1-CG 4.15Å; V111-M155 HydrophobicContact CG2-CG 4.22Å
112C98.4Very high91.9Very high0 Ų048.4 Ų48.40%026%0.255CS..EExtended strand (participates in β ladder)trans-90.4105.8164.9-1760000108.4W126 V154 C168C112-W126 HydrophobicContact CB-CH2 3.98Å; C112-W126 HydrophobicContact CB-CZ2 3.43Å; C112-W126 VanDerWaalsContact CB-CZ2 3.43Å; C112-V154 WeakPolarHBondContact CB-O 3.25Å; C112-V154 PolarHBondContact N-O 3.24Å; C112-V154 PolarHBondContact O-N 2.64Å; C112-C168 HydrophobicContact CB-CB 3.64Å; C112-C168 WeakPolarHBondContact CB-SG 3.48Å; C112-C168 WeakPolarHBondContact SG-CB 3.21Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.02Å
113S98.4Very high93Very high21 Ų2148.5 Ų48.515%0.14725%0.254CS..EExtended strand (participates in β ladder)trans-90.5117.4176.3-54.80000108.9V94 T95 L153V94-S113 WeakPolarHBondContact CA-O 3.43Å; T95-S113 PolarHBondContact N-O 2.86Å; T95-S113 PolarHBondContact O-N 2.81Å; S113-L153 WeakPolarHBondContact OG-CD2 3.27Å
114V98.7Very high94.1Very high0 Ų047.6 Ų47.60%024%0.244CC..EExtended strand (participates in β ladder)trans-116113.9179-169.90000108.1P92 T93 V94 F117 I122 V124 Q151 I152 V170P92-V114 HydrophobicContact CB-CG1 3.49Å; P92-V114 VanDerWaalsContact CB-CG1 3.49Å; P92-V114 HydrophobicContact CG-CG1 4.36Å; T93-V114 WeakPolarHBondContact O-CA 3.27Å; V94-V114 HydrophobicContact CG1-CG2 4.46Å; V94-V114 HydrophobicContact CG2-CG1 4.27Å; V94-V114 HydrophobicContact CG2-CG2 4.5Å; V114-F117 HydrophobicContact CB-CE1 4.39Å; V114-F117 HydrophobicContact CG1-CD1 3.94Å; V114-F117 HydrophobicContact CG1-CE1 3.96Å; V114-F117 WeakPolarHBondContact O-CE1 3.42Å; V114-I122 HydrophobicContact CB-CD1 4.48Å; V114-I122 HydrophobicContact CG1-CD1 3.48Å; V114-I122 VanDerWaalsContact CG1-CD1 3.48Å; V114-V124 HydrophobicContact CG2-CG1 4.33Å; V114-V124 HydrophobicContact CG2-CG2 4Å; V114-Q151 CarbonylContact O-C 3.6Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.43Å; V114-I152 HydrophobicContact CB-CG2 3.98Å; V114-I152 PolarHBondContact N-O 2.88Å; V114-I152 PolarHBondContact O-N 2.68Å; V114-V170 HydrophobicContact CG1-CG1 4.12Å; V114-V170 HydrophobicContact CG2-CG2 3.89Å
115T98.6Very high95.3Very high32 Ų3246 Ų4620%0.19623%0.232CC..EExtended strand (participates in β ladder)trans-131.1163.2-164.8500000112P92 T93 F117 Q151P92-T115 WeakPolarHBondContact CA-O 3.04Å; T93-T115 PolarHBondContact N-O 2.73Å; T93-T115 PolarHBondContact O-N 2.84Å; T93-T115 PolarHBondContact O-OG1 3.05Å; T115-F117 VanDerWaalsContact C-N 3.26Å; T115-F117 PolarHBondContact O-N 2.73Å; T115-F117 VanDerWaalsContact O-N 3.15Å; T115-Q151 HydrophobicContact CG2-CB 4Å
116D98.1Very high96.2Very high75 Ų7540.6 Ų40.640%0.40120%0.203SC..EExtended strand (participates in β ladder)trans5925.6170.1-53.9-34000116.2V90 F150V90-D116 WeakPolarHBondContact CG1-O 3.33Å; D116-F150 PolarHBondContact N-O 2.91Å
117F98.6Very high96.9Very high0 Ų036.3 Ų36.30%018%0.183CC..EExtended strand (participates in β ladder)trans-100156.9-17764.7-89.5000114.1P92 V114 T115 P119 I122 L142 T149 F150 I152 H172P92-F117 HydrophobicContact CB-CB 3.76Å; P92-F117 HydrophobicContact CB-CD1 4.16Å; P92-F117 HydrophobicContact CB-CG 4.26Å; P92-F117 HydrophobicContact CG-CB 4.42Å; V114-F117 HydrophobicContact CB-CE1 4.39Å; V114-F117 HydrophobicContact CG1-CD1 3.94Å; V114-F117 HydrophobicContact CG1-CE1 3.96Å; V114-F117 WeakPolarHBondContact O-CE1 3.42Å; T115-F117 VanDerWaalsContact C-N 3.26Å; T115-F117 PolarHBondContact O-N 2.73Å; T115-F117 VanDerWaalsContact O-N 3.15Å; F117-P119 WeakPolarHBondContact CD2-O 3.41Å; F117-I122 HydrophobicContact CD1-CD1 3.93Å; F117-I122 HydrophobicContact CD2-CB 4.46Å; F117-I122 HydrophobicContact CD2-CD1 3.9Å; F117-I122 HydrophobicContact CE1-CD1 3.74Å; F117-I122 HydrophobicContact CE2-CB 3.83Å; F117-I122 HydrophobicContact CE2-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.84Å; F117-I122 HydrophobicContact CG-CD1 4.01Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.77Å; F117-L142 HydrophobicContact CE2-CD1 4.1Å; F117-L142 HydrophobicContact CZ-CD1 3.63Å; F117-T149 CarbonylContact O-C 3.59Å; F117-T149 WeakPolarHBondContact O-CA 3.09Å; F117-F150 VanDerWaalsContact CD1-O 3.22Å; F117-F150 WeakPolarHBondContact CD1-O 3.44Å; F117-F150 HydrophobicContact CD2-CB 4.15Å; F117-F150 HydrophobicContact CE1-CB 4.33Å; F117-F150 WeakPolarHBondContact CE1-O 3.34Å; F117-F150 HydrophobicContact CE2-CB 3.73Å; F117-F150 HydrophobicContact CZ-CB 3.83Å; F117-F150 PolarHBondContact N-O 3.33Å; F117-F150 PolarHBondContact O-N 3.3Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.1Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.69Å
118Y98.1Very high97.4Very high37 Ų3733.4 Ų33.415%0.14517%0.167CC..BIsolated β-bridgetrans-152.6137.3170.8-176.5-83.3000110.7R88 R89 V90 W148 F150 H172R88-Y118 HydrophobicContact CB-CD1 3.95Å; R88-Y118 HydrophobicContact CB-CE1 3.82Å; R88-Y118 HydrophobicContact CG-CD1 3.75Å; R88-Y118 HydrophobicContact CG-CE1 4.07Å; R88-Y118 VanDerWaalsContact O-CD1 3.31Å; R88-Y118 WeakPolarHBondContact O-CD1 3.47Å; R89-Y118 CarbonylContact C-O 3.58Å; R89-Y118 WeakPolarHBondContact CA-O 3.32Å; V90-Y118 PolarHBondContact N-O 2.67Å; V90-Y118 PolarHBondContact O-N 2.85Å; V90-Y118 VanDerWaalsContact O-N 3.1Å; Y118-W148 WeakPolarHBondContact CB-O 3.36Å; Y118-W148 WeakPolarHBondContact CD2-O 3.49Å; Y118-W148 AromaticContact CE2-CE3 3.92Å; Y118-W148 HydrophobicContact CE2-CE3 3.92Å; Y118-F150 HydrophobicContact CD2-CD2 4.05Å; Y118-F150 AromaticContact CD2-CE2 3.61Å; Y118-F150 HydrophobicContact CD2-CE2 3.61Å; Y118-F150 AromaticContact CE2-CE2 3.9Å; Y118-F150 HydrophobicContact CE2-CE2 3.9Å; Y118-H172 VanDerWaalsContact C-CE1 3.44Å; Y118-H172 PolarHBondContact O-CE1 2.85Å
119P97.5Very high97.6Very high13 Ų1336.5 Ų36.58%0.08418%0.183CC..SBendcis-83.7-176.67.636.1-40.8000114.3F117 Q121 H172F117-P119 WeakPolarHBondContact CD2-O 3.41Å; P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 HydrophobicContact CG-CG 4.21Å; P119-Q121 VanDerWaalsContact CG-OE1 3.25Å; P119-Q121 PolarHBondContact O-N 3.41Å; P119-H172 PolarHBondContact O-NE2 2.88Å
120A97.4Very high97.7Very high33 Ų3341.5 Ų41.527%0.27321%0.21SC..SBendtrans-56.9-30.8-178.800000115.2I122 L142 F150A120-I122 PolarHBondContact O-N 2.97Å; A120-L142 HydrophobicContact CB-CD2 3.46Å; A120-L142 VanDerWaalsContact CB-CD2 3.46Å; A120-F150 HydrophobicContact CB-CD1 4.21Å; A120-F150 HydrophobicContact CB-CD2 4.13Å; A120-F150 HydrophobicContact CB-CE1 3.91Å; A120-F150 HydrophobicContact CB-CE2 3.83Å; A120-F150 HydrophobicContact CB-CG 4.32Å; A120-F150 HydrophobicContact CB-CZ 3.71Å
121Q96.8Very high97.7Very high105 Ų10548.3 Ų48.349%0.49124%0.242SC..  trans-70.2121.9-176.469.1-971400111.4P119 H172 P173P119-Q121 VanDerWaalsContact C-N 3.26Å; P119-Q121 HydrophobicContact CG-CG 4.21Å; P119-Q121 VanDerWaalsContact CG-OE1 3.25Å; P119-Q121 PolarHBondContact O-N 3.41Å; Q121-H172 PolarHBondContact O-CD2 3.39Å; Q121-P173 HydrophobicContact CG-CG 3.71Å; Q121-P173 WeakPolarHBondContact O-CD 3.45Å
122I98.4Very high97.7Very high39 Ų3951.8 Ų51.820%0.226%0.257CS..  trans-148.8152.4-178.8-166.2161.4000109.6V114 F117 A120 V124 I152 V170 H172V114-I122 HydrophobicContact CB-CD1 4.48Å; V114-I122 HydrophobicContact CG1-CD1 3.48Å; V114-I122 VanDerWaalsContact CG1-CD1 3.48Å; F117-I122 HydrophobicContact CD1-CD1 3.93Å; F117-I122 HydrophobicContact CD2-CB 4.46Å; F117-I122 HydrophobicContact CD2-CD1 3.9Å; F117-I122 HydrophobicContact CE1-CD1 3.74Å; F117-I122 HydrophobicContact CE2-CB 3.83Å; F117-I122 HydrophobicContact CE2-CD1 3.73Å; F117-I122 HydrophobicContact CE2-CG1 4.4Å; F117-I122 HydrophobicContact CE2-CG2 3.84Å; F117-I122 HydrophobicContact CG-CD1 4.01Å; F117-I122 HydrophobicContact CZ-CB 4.16Å; F117-I122 HydrophobicContact CZ-CD1 3.64Å; F117-I122 HydrophobicContact CZ-CG2 3.77Å; A120-I122 PolarHBondContact O-N 2.97Å; I122-V124 HydrophobicContact CD1-CG2 4.31Å; I122-V124 HydrophobicContact CG1-CG2 4.1Å; I122-I152 HydrophobicContact CG2-CG2 4.23Å; I122-V170 HydrophobicContact CD1-CG1 3.88Å; I122-V170 HydrophobicContact CG1-CG1 4.14Å; I122-H172 HydrophobicContact CD1-CB 4.43Å; I122-H172 HydrophobicContact CG1-CB 4.25Å
123K98.5Very high97.6Very high97 Ų9754.3 Ų54.342%0.42227%0.269SS..EExtended strand (participates in β ladder)trans-129.4122.9172.5178.9-177.9174-1470108.7E171K123-E171 HydrophobicContact CB-CB 4.22Å; K123-E171 WeakPolarHBondContact CE-OE1 3.5Å; K123-E171 PolarHBondContact N-O 3.18Å; K123-E171 IonicContact NZ-OE1 3.83Å; K123-E171 PolarHBondContact NZ-OE1 2.94Å; K123-E171 IonicContact NZ-OE2 3.97Å; K123-E171 PolarHBondContact O-N 3.28Å
124V98.6Very high97.6Very high26 Ų2658.3 Ų58.316%0.15829%0.293CS..EExtended strand (participates in β ladder)trans-124.3130.3-177.6-176.90000107.5V114 I122 I152 V154 H169 V170V114-V124 HydrophobicContact CG2-CG1 4.33Å; V114-V124 HydrophobicContact CG2-CG2 4Å; I122-V124 HydrophobicContact CD1-CG2 4.31Å; I122-V124 HydrophobicContact CG1-CG2 4.1Å; V124-I152 HydrophobicContact CG2-CG2 4.33Å; V124-V154 HydrophobicContact CB-CB 4.42Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.81Å; V124-V154 HydrophobicContact CG1-CG1 4.23Å; V124-V154 HydrophobicContact CG1-CG2 3.67Å; V124-V154 HydrophobicContact CG2-CG2 4.24Å; V124-H169 CarbonylContact C-O 3.58Å; V124-H169 WeakPolarHBondContact CA-O 3.25Å; V124-V170 HydrophobicContact CG1-CG2 4.21Å; V124-V170 HydrophobicContact CG2-CG1 4.47Å; V124-V170 HydrophobicContact CG2-CG2 4.27Å
125R98.5Very high97.4Very high53 Ų5361.6 Ų61.620%0.232%0.32CS..EExtended strand (participates in β ladder)trans-132.9148.7-177.9-68.8-174.3-77.9156.74.7110.4F127 E132 H169 E171R125-F127 HydrophobicContact CB-CD2 4.46Å; R125-F127 HydrophobicContact CB-CE2 3.8Å; R125-E132 VanDerWaalsContact CD-CD 3.5Å; R125-E132 WeakPolarHBondContact CD-OE1 3.03Å; R125-E132 IonicContact CZ-OE2 2.97Å; R125-E132 IonicContact NH1-OE2 3.72Å; R125-E132 PolarHBondContact NH1-OE2 3.26Å; R125-H169 HydrophobicContact CB-CB 4.42Å; R125-H169 PolarHBondContact N-O 3.27Å; R125-H169 PolarHBondContact NH2-NE2 3.35Å; R125-H169 PolarHBondContact O-N 2.96Å; R125-E171 IonicContact CZ-OE1 3.55Å; R125-E171 IonicContact NE-OE1 2.9Å; R125-E171 PolarHBondContact NE-OE1 3.2Å; R125-E171 IonicContact NH2-OE1 3.36Å; R125-E171 PolarHBondContact NH2-OE1 3.29Å
126W98.4Very high97.2Very high1 Ų161.5 Ų61.50%0.00433%0.325CS..EExtended strand (participates in β ladder)trans-101.7144172.1-83.4109.9000110.2I96 L110 C112 E132 E133 V137 V154 L156 T167 C168I96-W126 HydrophobicContact CD1-CH2 3.86Å; I96-W126 HydrophobicContact CD1-CZ3 3.89Å; I96-W126 HydrophobicContact CG1-CH2 4.04Å; I96-W126 HydrophobicContact CG2-CH2 3.91Å; L110-W126 HydrophobicContact CB-CH2 4.2Å; L110-W126 HydrophobicContact CB-CZ2 4.36Å; L110-W126 HydrophobicContact CD2-CH2 3.45Å; L110-W126 VanDerWaalsContact CD2-CH2 3.45Å; L110-W126 HydrophobicContact CD2-CZ2 4.36Å; L110-W126 HydrophobicContact CD2-CZ3 3.55Å; L110-W126 HydrophobicContact CG-CH2 3.62Å; L110-W126 HydrophobicContact CG-CZ2 4.22Å; L110-W126 HydrophobicContact CG-CZ3 4.26Å; C112-W126 HydrophobicContact CB-CH2 3.98Å; C112-W126 HydrophobicContact CB-CZ2 3.43Å; C112-W126 VanDerWaalsContact CB-CZ2 3.43Å; W126-E132 WeakPolarHBondContact O-CA 3.41Å; W126-E133 HydrophobicContact CB-CB 4.25Å; W126-E133 PolarHBondContact O-N 3.19Å; W126-V137 HydrophobicContact CB-CG2 4.23Å; W126-V137 HydrophobicContact CG-CG2 4.45Å; W126-V154 PolarHBondContact NE1-O 3.18Å; W126-V154 VanDerWaalsContact NE1-O 3.15Å; W126-L156 HydrophobicContact CB-CD2 4.24Å; W126-L156 HydrophobicContact CD2-CB 3.99Å; W126-L156 HydrophobicContact CD2-CD2 4.13Å; W126-L156 HydrophobicContact CE3-CD2 4.24Å; W126-L156 HydrophobicContact CG-CB 3.95Å; W126-L156 HydrophobicContact CG-CD2 4.16Å; W126-L156 HydrophobicContact CG-CG 4.5Å; W126-L156 HydrophobicContact CZ2-CB 4.44Å; W126-T167 CarbonylContact C-O 3.56Å; W126-C168 HydrophobicContact CE3-CB 4.31Å; W126-C168 HydrophobicContact CH2-CB 4.09Å; W126-C168 HydrophobicContact CZ2-CB 4.49Å; W126-C168 HydrophobicContact CZ3-CB 3.99Å
127F98.2Very high97.2Very high34 Ų3460.2 Ų60.215%0.14932%0.319CS..EExtended strand (participates in β ladder)trans-129.7146.7170.2-67.4-104.7000109R125 Q131 E132 Y166 T167 H169R125-F127 HydrophobicContact CB-CD2 4.46Å; R125-F127 HydrophobicContact CB-CE2 3.8Å; F127-Q131 CarbonylContact C-O 3.56Å; F127-Q131 WeakPolarHBondContact CA-O 3.36Å; F127-E132 HydrophobicContact CD1-CB 4Å; F127-E132 HydrophobicContact CE1-CB 3.64Å; F127-E132 HydrophobicContact CE1-CG 4.23Å; F127-E132 HydrophobicContact CE2-CG 4.47Å; F127-E132 HydrophobicContact CZ-CB 4.01Å; F127-E132 HydrophobicContact CZ-CG 4.1Å; F127-Y166 CarbonylContact O-C 3.52Å; F127-Y166 WeakPolarHBondContact O-CA 3.43Å; F127-T167 PolarHBondContact N-O 2.8Å; F127-T167 PolarHBondContact O-N 2.9Å; F127-H169 HydrophobicContact CD2-CB 3.89Å; F127-H169 HydrophobicContact CE2-CB 3.63Å
128R96.8Very high97.1Very high65 Ų6563.8 Ų63.825%0.24534%0.341CS..EExtended strand (participates in β ladder)trans-125.7121.5168-179.8-174.6179.3179.41.9107.8D130 Q131 E133 D164 V165 Y166R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.32Å; R128-Q131 PolarHBondContact N-O 2.98Å; R128-Q131 PolarHBondContact O-N 3.23Å; R128-E133 HydrophobicContact CB-CG 3.57Å; R128-D164 IonicContact CZ-OD1 3.05Å; R128-D164 IonicContact CZ-OD2 3.03Å; R128-D164 IonicContact NE-OD1 2.73Å; R128-D164 PolarHBondContact NE-OD1 3.47Å; R128-D164 IonicContact NE-OD2 3.3Å; R128-D164 IonicContact NH2-OD1 2.73Å; R128-D164 PolarHBondContact NH2-OD1 3.33Å; R128-D164 IonicContact NH2-OD2 2.95Å; R128-D164 PolarHBondContact NH2-OD2 3.19Å; R128-V165 WeakPolarHBondContact CA-O 3.08Å; R128-Y166 HydrophobicContact CB-CD1 4.17Å; R128-Y166 HydrophobicContact CB-CE1 4.17Å; R128-Y166 HydrophobicContact CG-CD1 4.21Å; R128-Y166 HydrophobicContact CG-CE1 3.87Å
129N95.5Very high97.1Very high76 Ų7665.4 Ų65.441%0.40636%0.358SS..THydrogen-bonded Turntrans49.149-179.1-52.6-35.8000111.8Q131 D164 V165N129-Q131 PolarHBondContact O-N 2.9Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; N129-D164 PolarHBondContact ND2-OD1 3.07Å; N129-D164 VanDerWaalsContact ND2-OD1 3.09Å; N129-V165 PolarHBondContact N-O 2.87Å; N129-V165 PolarHBondContact OD1-N 3.32Å
130D94.6Very high97Very high144 Ų14466.4 Ų66.477%0.7736%0.364SS*.THydrogen-bonded Turntrans64.26.7-177.4-57.5-49000116.9R128R128-D130 VanDerWaalsContact C-N 3.26Å; R128-D130 PolarHBondContact O-N 3.32Å
131Q96.8Very high97Very high144 Ų14470.2 Ų70.267%0.67339%0.386SS*.EExtended strand (participates in β ladder)trans-101.6130.5173.7-61.2-168.8-4.200110.7F127 R128 N129 E133F127-Q131 CarbonylContact C-O 3.56Å; F127-Q131 WeakPolarHBondContact CA-O 3.36Å; R128-Q131 PolarHBondContact N-O 2.98Å; R128-Q131 PolarHBondContact O-N 3.23Å; N129-Q131 PolarHBondContact O-N 2.9Å; N129-Q131 VanDerWaalsContact O-N 3.14Å; Q131-E133 PolarHBondContact O-N 2.98Å
132E97.7Very high97.1Very high92 Ų9268.6 Ų68.643%0.4338%0.38SS..EExtended strand (participates in β ladder)trans-66.1121.6-179.5-171.6170.315800110.4R125 W126 F127 T134R125-E132 VanDerWaalsContact CD-CD 3.5Å; R125-E132 WeakPolarHBondContact CD-OE1 3.03Å; R125-E132 IonicContact CZ-OE2 2.97Å; R125-E132 IonicContact NH1-OE2 3.72Å; R125-E132 PolarHBondContact NH1-OE2 3.26Å; W126-E132 WeakPolarHBondContact O-CA 3.41Å; F127-E132 HydrophobicContact CD1-CB 4Å; F127-E132 HydrophobicContact CE1-CB 3.64Å; F127-E132 HydrophobicContact CE1-CG 4.23Å; F127-E132 HydrophobicContact CE2-CG 4.47Å; F127-E132 HydrophobicContact CZ-CB 4.01Å; F127-E132 HydrophobicContact CZ-CG 4.1Å; E132-T134 HydrophobicContact CG-CG2 4.37Å
133E96.4Very high97Very high53 Ų5369.8 Ų69.825%0.24839%0.386CS..EExtended strand (participates in β ladder)trans-96.8123.4177.8-71.3-69.6-176.700109.5W126 R128 Q131 V137 L156W126-E133 HydrophobicContact CB-CB 4.25Å; W126-E133 PolarHBondContact O-N 3.19Å; R128-E133 HydrophobicContact CB-CG 3.57Å; Q131-E133 PolarHBondContact O-N 2.98Å; E133-V137 WeakPolarHBondContact O-CG2 2.99Å; E133-L156 HydrophobicContact CB-CD1 4.19Å
134T96.8Very high97Very high106 Ų10673.9 Ų73.965%0.6540%0.399SS*.  trans-121-23.3177.356.10000112.3E132E132-T134 HydrophobicContact CG-CG2 4.37Å
135A95.8Very high96.9Very high69 Ų6975.3 Ų75.357%0.5741%0.406SS*.THydrogen-bonded Turntrans-72.7137.4173.400000110.1V137A135-V137 PolarHBondContact O-N 2.73Å
136G93.8Very high96.8Very high29 Ų2976 Ų7630%0.29943%0.429SS..THydrogen-bonded Turntrans70.97.8-179.800000114.7E157G136-E157 PolarHBondContact O-N 3.46Å
137V97.6Very high96.7Very high48 Ų4880.2 Ų80.229%0.29145%0.452SS..EExtended strand (participates in β ladder)trans-85.9125175.2179.80000110.4W126 E133 A135 V154 M155 L156W126-V137 HydrophobicContact CB-CG2 4.23Å; W126-V137 HydrophobicContact CG-CG2 4.45Å; E133-V137 WeakPolarHBondContact O-CG2 2.99Å; A135-V137 PolarHBondContact O-N 2.73Å; V137-V154 HydrophobicContact CG1-CG1 3.66Å; V137-M155 CarbonylContact C-O 3.52Å; V137-M155 VanDerWaalsContact CA-O 3.27Å; V137-M155 WeakPolarHBondContact CA-O 3.3Å; V137-L156 HydrophobicContact CG2-CD1 3.7Å
138V96.9Very high96.6Very high75 Ų7585.3 Ų85.346%0.45547%0.47SS..EExtended strand (participates in β ladder)trans-130.4139.5177.7-176.80000109.4M155V138-M155 HydrophobicContact CB-CE 4.44Å; V138-M155 HydrophobicContact CG1-CE 4.23Å; V138-M155 PolarHBondContact N-O 3.42Å; V138-M155 WeakPolarHBondContact O-CB 3.22Å; V138-M155 PolarHBondContact O-N 2.6Å
139S97.1Very high96.7Very high71 Ų7182.7 Ų82.750%0.49746%0.462SS..EExtended strand (participates in β ladder)trans-121.9150.4176.461.50000112.5L153S139-L153 VanDerWaalsContact CA-O 3.27Å; S139-L153 WeakPolarHBondContact CA-O 3.39Å
140T96.6Very high96.8Very high34 Ų3479.6 Ų79.621%0.20945%0.445CS..PPolyproline II helixtrans-69.5158.1165.461.10000109.9L153 M155T140-L153 HydrophobicContact CG2-CB 3.83Å; T140-L153 HydrophobicContact CG2-CD1 4.2Å; T140-L153 HydrophobicContact CG2-CG 4.21Å; T140-L153 PolarHBondContact N-O 3.48Å; T140-L153 PolarHBondContact OG1-N 3.41Å; T140-L153 VanDerWaalsContact OG1-N 3.09Å; T140-M155 HydrophobicContact CG2-CE 4.26Å
141P97.6Very high97Very high113 Ų11375.5 Ų75.573%0.73442%0.421SS*.PPolyproline II helixtrans-52.4151.3157.8-22.233.6000110.3I143P141-I143 PolarHBondContact O-N 3.24Å
142L97.6Very high97.1Very high72 Ų7269.6 Ų69.638%0.37739%0.394SS..PPolyproline II helixtrans-63.2125.3172.8-174.873.9000109.7F117 A120 F150 I152F117-L142 HydrophobicContact CE2-CD1 4.1Å; F117-L142 HydrophobicContact CZ-CD1 3.63Å; A120-L142 HydrophobicContact CB-CD2 3.46Å; A120-L142 VanDerWaalsContact CB-CD2 3.46Å; L142-F150 HydrophobicContact CD1-CB 4.03Å; L142-F150 HydrophobicContact CD1-CD1 4.44Å; L142-F150 HydrophobicContact CD2-CD1 3.65Å; L142-F150 HydrophobicContact CD2-CE1 4.08Å; L142-F150 HydrophobicContact CD2-CG 4.25Å; L142-F150 HydrophobicContact CG-CB 4.38Å; L142-F150 HydrophobicContact CG-CD1 3.88Å; L142-F150 HydrophobicContact CG-CG 4.45Å; L142-I152 HydrophobicContact CD1-CB 4.26Å
143I97.8Very high97.1Very high64 Ų6467.8 Ų67.833%0.32839%0.387SS..EExtended strand (participates in β ladder)trans-97.7133.8-178.2-60.9162.3000108.7P141 F150 Q151P141-I143 PolarHBondContact O-N 3.24Å; I143-F150 VanDerWaalsContact O-CA 3.23Å; I143-F150 WeakPolarHBondContact O-CA 3.12Å; I143-F150 WeakPolarHBondContact O-CD1 3.25Å; I143-Q151 HydrophobicContact CB-CG 3.55Å; I143-Q151 HydrophobicContact CD1-CG 4.02Å; I143-Q151 HydrophobicContact CG1-CG 4.35Å; I143-Q151 HydrophobicContact CG2-CG 3.79Å; I143-Q151 PolarHBondContact N-O 3.1Å; I143-Q151 PolarHBondContact O-N 3.25Å
144R97.8Very high97.2Very high182 Ų18265.6 Ų65.669%0.68738%0.377SS*.EExtended strand (participates in β ladder)trans-102.3119.6174-179.1-173.2-67.6-96.4-0.2108.9G146 F150R144-G146 PolarHBondContact O-N 2.67Å; R144-F150 HydrophobicContact CB-CD1 4.14Å; R144-F150 HydrophobicContact CB-CE1 3.93Å; R144-F150 HydrophobicContact CG-CE1 4.02Å
145N97.1Very high97.2Very high56 Ų5662.3 Ų62.330%0.29936%0.355SS..  trans-78.8-20.3-173-66.5-16.5000113.6D147 T149 Q151N145-D147 VanDerWaalsContact CB-OD1 3.31Å; N145-D147 WeakPolarHBondContact CB-OD1 3.39Å; N145-T149 PolarHBondContact N-O 3.17Å; N145-T149 VanDerWaalsContact N-O 3.15Å; N145-T149 PolarHBondContact ND2-OG1 3.2Å; N145-Q151 PolarHBondContact ND2-OE1 2.96Å; N145-Q151 PolarHBondContact OD1-OE1 3.06Å
146G96.3Very high97.3Very high67 Ų6759.2 Ų59.269%0.69133%0.329SS*.SBendtrans92.8-4.3-179.900000114.4R144R144-G146 PolarHBondContact O-N 2.67Å
147D96.6Very high97.4Very high91 Ų9162.9 Ų62.949%0.48734%0.338SS..SBendtrans-110.921.3179.767-9.7000112.9N145 T149N145-D147 VanDerWaalsContact CB-OD1 3.31Å; N145-D147 WeakPolarHBondContact CB-OD1 3.39Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.38Å; D147-T149 PolarHBondContact OD1-N 2.98Å; D147-T149 PolarHBondContact OD1-OG1 3.2Å; D147-T149 PolarHBondContact OD2-OG1 3.49Å
148W95.5Very high97.1Very high140 Ų14061.1 Ų61.153%0.5333%0.326SS..SBendtrans68.122.6-172-60.976.3000115.3T85 Y118T85-W148 HydrophobicContact CG2-CH2 3.81Å; T85-W148 HydrophobicContact CG2-CZ3 3.93Å; Y118-W148 WeakPolarHBondContact CB-O 3.36Å; Y118-W148 WeakPolarHBondContact CD2-O 3.49Å; Y118-W148 AromaticContact CE2-CE3 3.92Å; Y118-W148 HydrophobicContact CE2-CE3 3.92Å
149T98.1Very high96.9Very high11 Ų1160.3 Ų60.37%0.06732%0.322CS..  trans-117.3164.3166.170.90000112F117 N145 D147F117-T149 CarbonylContact O-C 3.59Å; F117-T149 WeakPolarHBondContact O-CA 3.09Å; N145-T149 PolarHBondContact N-O 3.17Å; N145-T149 VanDerWaalsContact N-O 3.15Å; N145-T149 PolarHBondContact ND2-OG1 3.2Å; D147-T149 VanDerWaalsContact C-N 3.31Å; D147-T149 WeakPolarHBondContact OD1-CB 3.38Å; D147-T149 PolarHBondContact OD1-N 2.98Å; D147-T149 PolarHBondContact OD1-OG1 3.2Å; D147-T149 PolarHBondContact OD2-OG1 3.49Å
150F98.6Very high96.5Very high10 Ų1057 Ų574%0.04430%0.299CS..EExtended strand (participates in β ladder)trans-126.9160.8176.2-63.9-89.5000110.5D116 F117 Y118 A120 L142 I143 R144D116-F150 PolarHBondContact N-O 2.91Å; F117-F150 VanDerWaalsContact CD1-O 3.22Å; F117-F150 WeakPolarHBondContact CD1-O 3.44Å; F117-F150 HydrophobicContact CD2-CB 4.15Å; F117-F150 HydrophobicContact CE1-CB 4.33Å; F117-F150 WeakPolarHBondContact CE1-O 3.34Å; F117-F150 HydrophobicContact CE2-CB 3.73Å; F117-F150 HydrophobicContact CZ-CB 3.83Å; F117-F150 PolarHBondContact N-O 3.33Å; F117-F150 PolarHBondContact O-N 3.3Å; Y118-F150 HydrophobicContact CD2-CD2 4.05Å; Y118-F150 AromaticContact CD2-CE2 3.61Å; Y118-F150 HydrophobicContact CD2-CE2 3.61Å; Y118-F150 AromaticContact CE2-CE2 3.9Å; Y118-F150 HydrophobicContact CE2-CE2 3.9Å; A120-F150 HydrophobicContact CB-CD1 4.21Å; A120-F150 HydrophobicContact CB-CD2 4.13Å; A120-F150 HydrophobicContact CB-CE1 3.91Å; A120-F150 HydrophobicContact CB-CE2 3.83Å; A120-F150 HydrophobicContact CB-CG 4.32Å; A120-F150 HydrophobicContact CB-CZ 3.71Å; L142-F150 HydrophobicContact CD1-CB 4.03Å; L142-F150 HydrophobicContact CD1-CD1 4.44Å; L142-F150 HydrophobicContact CD2-CD1 3.65Å; L142-F150 HydrophobicContact CD2-CE1 4.08Å; L142-F150 HydrophobicContact CD2-CG 4.25Å; L142-F150 HydrophobicContact CG-CB 4.38Å; L142-F150 HydrophobicContact CG-CD1 3.88Å; L142-F150 HydrophobicContact CG-CG 4.45Å; I143-F150 VanDerWaalsContact O-CA 3.23Å; I143-F150 WeakPolarHBondContact O-CA 3.12Å; I143-F150 WeakPolarHBondContact O-CD1 3.25Å; R144-F150 HydrophobicContact CB-CD1 4.14Å; R144-F150 HydrophobicContact CB-CE1 3.93Å; R144-F150 HydrophobicContact CG-CE1 4.02Å
151Q98.4Very high96.2Very high58 Ų5860.6 Ų60.627%0.27131%0.313SS..EExtended strand (participates in β ladder)trans-143.4153.3171.464.6-174.34700111.3V114 T115 I143 N145V114-Q151 CarbonylContact O-C 3.6Å; V114-Q151 VanDerWaalsContact O-CA 3.25Å; V114-Q151 WeakPolarHBondContact O-CA 3.43Å; T115-Q151 HydrophobicContact CG2-CB 4Å; I143-Q151 HydrophobicContact CB-CG 3.55Å; I143-Q151 HydrophobicContact CD1-CG 4.02Å; I143-Q151 HydrophobicContact CG1-CG 4.35Å; I143-Q151 HydrophobicContact CG2-CG 3.79Å; I143-Q151 PolarHBondContact N-O 3.1Å; I143-Q151 PolarHBondContact O-N 3.25Å; N145-Q151 PolarHBondContact ND2-OE1 2.96Å; N145-Q151 PolarHBondContact OD1-OE1 3.06Å
152I98.6Very high95.8Very high21 Ų2166.4 Ų66.411%0.10832%0.32CS..EExtended strand (participates in β ladder)trans-147.3142.3174.8-169.5169.1000109.4V114 F117 I122 V124 L142 V154V114-I152 HydrophobicContact CB-CG2 3.98Å; V114-I152 PolarHBondContact N-O 2.88Å; V114-I152 PolarHBondContact O-N 2.68Å; F117-I152 HydrophobicContact CE1-CG2 4.12Å; F117-I152 HydrophobicContact CZ-CG2 4.1Å; I122-I152 HydrophobicContact CG2-CG2 4.23Å; V124-I152 HydrophobicContact CG2-CG2 4.33Å; L142-I152 HydrophobicContact CD1-CB 4.26Å; I152-V154 HydrophobicContact CD1-CG2 4.41Å; I152-V154 HydrophobicContact CG1-CG2 4.28Å
153L98.1Very high95.5Very high53 Ų5366 Ų6628%0.27733%0.334SS..EExtended strand (participates in β ladder)trans-107.9128.3171.2-52.1179.8000108.3V111 S113 S139 T140V111-L153 HydrophobicContact CG1-CB 4.28Å; V111-L153 HydrophobicContact CG1-CD2 4.43Å; S113-L153 WeakPolarHBondContact OG-CD2 3.27Å; S139-L153 VanDerWaalsContact CA-O 3.27Å; S139-L153 WeakPolarHBondContact CA-O 3.39Å; T140-L153 HydrophobicContact CG2-CB 3.83Å; T140-L153 HydrophobicContact CG2-CD1 4.2Å; T140-L153 HydrophobicContact CG2-CG 4.21Å; T140-L153 PolarHBondContact N-O 3.48Å; T140-L153 PolarHBondContact OG1-N 3.41Å; T140-L153 VanDerWaalsContact OG1-N 3.09Å
154V98.3Very high95.3Very high7 Ų764.2 Ų64.24%0.04233%0.325CS..EExtended strand (participates in β ladder)trans-120117.1174.8-173.90000108.8C112 V124 W126 V137 I152C112-V154 WeakPolarHBondContact CB-O 3.25Å; C112-V154 PolarHBondContact N-O 3.24Å; C112-V154 PolarHBondContact O-N 2.64Å; V124-V154 HydrophobicContact CB-CB 4.42Å; V124-V154 HydrophobicContact CB-CG2 3.77Å; V124-V154 HydrophobicContact CG1-CB 3.81Å; V124-V154 HydrophobicContact CG1-CG1 4.23Å; V124-V154 HydrophobicContact CG1-CG2 3.67Å; V124-V154 HydrophobicContact CG2-CG2 4.24Å; W126-V154 PolarHBondContact NE1-O 3.18Å; W126-V154 VanDerWaalsContact NE1-O 3.15Å; V137-V154 HydrophobicContact CG1-CG1 3.66Å; I152-V154 HydrophobicContact CD1-CG2 4.41Å; I152-V154 HydrophobicContact CG1-CG2 4.28Å
155M97.8Very high95.2Very high38 Ų3858.5 Ų58.519%0.18731%0.31CS..EExtended strand (participates in β ladder)trans-110.5139.5-167.8-63.2165.5-77.100109.5L109 L110 V111 V137 V138 T140L109-M155 HydrophobicContact CD1-CB 3.97Å; L109-M155 HydrophobicContact CD2-CB 3.78Å; L109-M155 HydrophobicContact CD2-CG 3.76Å; L109-M155 HydrophobicContact CD2-SD 4Å; L109-M155 HydrophobicContact CG-CB 3.95Å; L109-M155 HydrophobicContact CG-CG 4.49Å; L110-M155 CarbonylContact O-C 3.52Å; L110-M155 VanDerWaalsContact O-CA 3.26Å; L110-M155 WeakPolarHBondContact O-CA 3.28Å; V111-M155 HydrophobicContact CG1-CG 4.15Å; V111-M155 HydrophobicContact CG2-CG 4.22Å; V137-M155 CarbonylContact C-O 3.52Å; V137-M155 VanDerWaalsContact CA-O 3.27Å; V137-M155 WeakPolarHBondContact CA-O 3.3Å; V138-M155 HydrophobicContact CB-CE 4.44Å; V138-M155 HydrophobicContact CG1-CE 4.23Å; V138-M155 PolarHBondContact N-O 3.42Å; V138-M155 WeakPolarHBondContact O-CB 3.22Å; V138-M155 PolarHBondContact O-N 2.6Å; T140-M155 HydrophobicContact CG2-CE 4.26Å
156L97.8Very high95.2Very high4 Ų455.9 Ų55.92%0.02130%0.296CS..EExtended strand (participates in β ladder)trans-119.1120.8175.2175.267.1000109.3L109 L110 W126 E133 V137 M158 Y166L109-L156 CarbonylContact C-O 3.59Å; L109-L156 WeakPolarHBondContact CA-O 3.33Å; L110-L156 PolarHBondContact N-O 2.95Å; L110-L156 PolarHBondContact O-N 3.01Å; W126-L156 HydrophobicContact CB-CD2 4.24Å; W126-L156 HydrophobicContact CD2-CB 3.99Å; W126-L156 HydrophobicContact CD2-CD2 4.13Å; W126-L156 HydrophobicContact CE3-CD2 4.24Å; W126-L156 HydrophobicContact CG-CB 3.95Å; W126-L156 HydrophobicContact CG-CD2 4.16Å; W126-L156 HydrophobicContact CG-CG 4.5Å; W126-L156 HydrophobicContact CZ2-CB 4.44Å; E133-L156 HydrophobicContact CB-CD1 4.19Å; V137-L156 HydrophobicContact CG2-CD1 3.7Å; L156-M158 HydrophobicContact CG-CB 4.47Å; L156-Y166 HydrophobicContact CD2-CD1 3.63Å; L156-Y166 HydrophobicContact CD2-CE1 3.89Å
157E96Very high95.3Very high105 Ų10553.3 Ų53.349%0.49127%0.267SS..EExtended strand (participates in β ladder)trans-68.1125.9165.4-68.6-179.3178.500109.6L109 G136L109-E157 HydrophobicContact CD1-CG 4.22Å; G136-E157 PolarHBondContact O-N 3.46Å
158M91.7Very high95.4Very high11 Ų1149 Ų495%0.05424%0.244CC..EExtended strand (participates in β ladder)trans-148.1162.8-177.462.879.6141.700112.6H107 N108 L110 L156 P160 Y166 W183H107-M158 WeakPolarHBondContact CA-O 3.36Å; N108-M158 HydrophobicContact CB-SD 4.14Å; N108-M158 PolarHBondContact N-O 3.2Å; N108-M158 PolarHBondContact O-N 2.98Å; L110-M158 HydrophobicContact CB-CE 4.35Å; L110-M158 HydrophobicContact CB-CG 4.32Å; L110-M158 HydrophobicContact CD1-CE 4.37Å; L156-M158 HydrophobicContact CG-CB 4.47Å; M158-P160 HydrophobicContact CE-CB 3.86Å; M158-P160 HydrophobicContact CE-CG 4.09Å; M158-P160 HydrophobicContact SD-CB 3.78Å; M158-P160 WeakPolarHBondContact SD-CD 3.25Å; M158-P160 HydrophobicContact SD-CG 3.77Å; M158-Y166 HydrophobicContact CB-CE1 3.98Å; M158-Y166 HydrophobicContact CE-CE2 4.24Å; M158-Y166 HydrophobicContact CG-CE1 4.36Å; M158-W183 HydrophobicContact CE-CE3 4.16Å; M158-W183 HydrophobicContact CE-CH2 3.53Å; M158-W183 HydrophobicContact CE-CZ2 4.38Å; M158-W183 HydrophobicContact CE-CZ3 3.39Å
159T92.2Very high95.6Very high58 Ų5843.8 Ų43.836%0.35623%0.226SC..  trans-129.699.5170.1-61.80000105.8Q161T159-Q161 PolarHBondContact O-N 3.19Å
160P88.2Confident95.6Very high2 Ų243.3 Ų43.31%0.01322%0.222CC..  trans-70.8130.2-164.726.4-25.8000109.4E102 N105 H106 M158 W183E102-P160 HydrophobicContact CG-CG 4.28Å; N105-P160 PolarHBondContact N-O 2.76Å; H106-P160 WeakPolarHBondContact O-CD 3.37Å; M158-P160 HydrophobicContact CE-CB 3.86Å; M158-P160 HydrophobicContact CE-CG 4.09Å; M158-P160 HydrophobicContact SD-CB 3.78Å; M158-P160 WeakPolarHBondContact SD-CD 3.25Å; M158-P160 HydrophobicContact SD-CG 3.77Å; P160-W183 HydrophobicContact CB-CH2 4.3Å; P160-W183 HydrophobicContact CB-CZ3 4.43Å
161Q90.3Very high95.6Very high110 Ų11045.8 Ų45.851%0.51423%0.234SC..  trans-107.6154.9169.7-55.4-175.13.400109.6T159 G163 D164T159-Q161 PolarHBondContact O-N 3.19Å; Q161-G163 PolarHBondContact O-N 2.63Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.48Å; Q161-D164 VanDerWaalsContact CB-OD2 3.27Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.37Å; Q161-D164 PolarHBondContact N-OD2 2.79Å; Q161-D164 WeakPolarHBondContact O-CB 3.4Å; Q161-D164 PolarHBondContact O-N 3.3Å; Q161-D164 VanDerWaalsContact O-N 3.15Å
162R90.1Very high95.6Very high234 Ų23443.5 Ų43.588%0.88322%0.223SC*.THydrogen-bonded Turntrans-63.1123.6178.5-171.3-179.9-131.3-167.41.9109.8
163G91.1Very high95.6Very high65 Ų6545.3 Ų45.367%0.6724%0.236SC*.THydrogen-bonded Turntrans94-1.817900000114.4Q161Q161-G163 PolarHBondContact O-N 2.63Å
164D93.5Very high95.5Very high26 Ų2643.6 Ų43.614%0.13923%0.229CC..  trans-66.2137.3165.3-74.7-43.3000110.2R128 N129 Q161 Y166R128-D164 IonicContact CZ-OD1 3.05Å; R128-D164 IonicContact CZ-OD2 3.03Å; R128-D164 IonicContact NE-OD1 2.73Å; R128-D164 PolarHBondContact NE-OD1 3.47Å; R128-D164 IonicContact NE-OD2 3.3Å; R128-D164 IonicContact NH2-OD1 2.73Å; R128-D164 PolarHBondContact NH2-OD1 3.33Å; R128-D164 IonicContact NH2-OD2 2.95Å; R128-D164 PolarHBondContact NH2-OD2 3.19Å; N129-D164 PolarHBondContact ND2-OD1 3.07Å; N129-D164 VanDerWaalsContact ND2-OD1 3.09Å; Q161-D164 WeakPolarHBondContact CA-OD2 3.48Å; Q161-D164 VanDerWaalsContact CB-OD2 3.27Å; Q161-D164 WeakPolarHBondContact CB-OD2 3.37Å; Q161-D164 PolarHBondContact N-OD2 2.79Å; Q161-D164 WeakPolarHBondContact O-CB 3.4Å; Q161-D164 PolarHBondContact O-N 3.3Å; Q161-D164 VanDerWaalsContact O-N 3.15Å; D164-Y166 HydrophobicContact CB-CD2 4.22Å; D164-Y166 HydrophobicContact CB-CE2 3.56Å
165V96.1Very high95.5Very high61 Ų6144.7 Ų44.737%0.3723%0.234SC..  trans-117.8124.1169.7-177.80000107.8R128 N129 E182R128-V165 WeakPolarHBondContact CA-O 3.08Å; N129-V165 PolarHBondContact N-O 2.87Å; N129-V165 PolarHBondContact OD1-N 3.32Å; V165-E182 HydrophobicContact CG1-CB 4.36Å; V165-E182 HydrophobicContact CG1-CG 4.3Å
166Y96.8Very high95.5Very high2 Ų252.6 Ų52.61%0.00827%0.271CS..EExtended strand (participates in β ladder)trans-108.4129.1178.7-65.4-90.9000110.3L110 F127 R128 L156 M158 D164 E182 W183L110-Y166 HydrophobicContact CD2-CD1 4.45Å; L110-Y166 HydrophobicContact CD2-CD2 4.47Å; L110-Y166 HydrophobicContact CD2-CG 3.93Å; F127-Y166 CarbonylContact O-C 3.52Å; F127-Y166 WeakPolarHBondContact O-CA 3.43Å; R128-Y166 HydrophobicContact CB-CD1 4.17Å; R128-Y166 HydrophobicContact CB-CE1 4.17Å; R128-Y166 HydrophobicContact CG-CD1 4.21Å; R128-Y166 HydrophobicContact CG-CE1 3.87Å; L156-Y166 HydrophobicContact CD2-CD1 3.63Å; L156-Y166 HydrophobicContact CD2-CE1 3.89Å; M158-Y166 HydrophobicContact CB-CE1 3.98Å; M158-Y166 HydrophobicContact CE-CE2 4.24Å; M158-Y166 HydrophobicContact CG-CE1 4.36Å; D164-Y166 HydrophobicContact CB-CD2 4.22Å; D164-Y166 HydrophobicContact CB-CE2 3.56Å; Y166-E182 CarbonylContact O-C 3.43Å; Y166-E182 WeakPolarHBondContact O-CA 3.5Å; Y166-W183 AromaticContact CD2-CE3 3.62Å; Y166-W183 HydrophobicContact CD2-CE3 3.62Å; Y166-W183 AromaticContact CD2-CZ3 3.73Å; Y166-W183 HydrophobicContact CD2-CZ3 3.73Å; Y166-W183 HydrophobicContact CE2-CE3 4.33Å; Y166-W183 AromaticContact CE2-CZ3 3.97Å; Y166-W183 HydrophobicContact CE2-CZ3 3.97Å; Y166-W183 HydrophobicContact CG-CE3 4.34Å; Y166-W183 PolarHBondContact N-O 3.35Å; Y166-W183 PolarHBondContact O-N 3.42Å
167T98.3Very high95.5Very high12 Ų1256.3 Ų56.37%0.07430%0.298CS..EExtended strand (participates in β ladder)trans-121.3124.3-176.6-45.60000110.6W126 F127 T180 V181 E182W126-T167 CarbonylContact C-O 3.56Å; F127-T167 PolarHBondContact N-O 2.8Å; F127-T167 PolarHBondContact O-N 2.9Å; T167-T180 HydrophobicContact CG2-CG2 4.23Å; T167-V181 CarbonylContact C-O 3.49Å; T167-V181 WeakPolarHBondContact CA-O 3.42Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
168C98.4Very high95.6Very high0 Ų054.3 Ų54.30%029%0.293CS..EExtended strand (participates in β ladder)trans-89.6118.4165.5-175.30000109.5I96 C112 W126 T180 V181I96-C168 HydrophobicContact CD1-CB 3.64Å; I96-C168 HydrophobicContact CG1-CB 3.97Å; C112-C168 HydrophobicContact CB-CB 3.64Å; C112-C168 WeakPolarHBondContact CB-SG 3.48Å; C112-C168 WeakPolarHBondContact SG-CB 3.21Å; C112-C168 CovalentContact SG-SG 2.02Å; C112-C168 PolarHBondContact SG-SG 3.02Å; W126-C168 HydrophobicContact CE3-CB 4.31Å; W126-C168 HydrophobicContact CH2-CB 4.09Å; W126-C168 HydrophobicContact CZ2-CB 4.49Å; W126-C168 HydrophobicContact CZ3-CB 3.99Å; C168-T180 WeakPolarHBondContact O-CA 3.42Å; C168-V181 PolarHBondContact N-O 2.79Å; C168-V181 PolarHBondContact O-N 3.16Å
169H98.6Very high95.9Very high32 Ų3256 Ų5615%0.14830%0.302CS..EExtended strand (participates in β ladder)trans-107.5119.8-179.4-174.7100.2000110.3V124 R125 F127 E171 P178 I179 T180V124-H169 CarbonylContact C-O 3.58Å; V124-H169 WeakPolarHBondContact CA-O 3.25Å; R125-H169 HydrophobicContact CB-CB 4.42Å; R125-H169 PolarHBondContact N-O 3.27Å; R125-H169 PolarHBondContact NH2-NE2 3.35Å; R125-H169 PolarHBondContact O-N 2.96Å; F127-H169 HydrophobicContact CD2-CB 3.89Å; F127-H169 HydrophobicContact CE2-CB 3.63Å; H169-E171 IonicContact CD2-OE1 2.73Å; H169-E171 IonicContact NE2-OE1 3.47Å; H169-P178 WeakPolarHBondContact CE1-CB 3.34Å; H169-P178 VanDerWaalsContact NE2-CB 3.34Å; H169-P178 WeakPolarHBondContact NE2-CB 3.37Å; H169-I179 WeakPolarHBondContact CA-O 3.35Å; H169-T180 HydrophobicContact CB-CG2 4.47Å; H169-T180 WeakPolarHBondContact ND1-CG2 3.32Å
170V98.8Very high96.2Very high0 Ų057.1 Ų57.10%031%0.309CS..EExtended strand (participates in β ladder)trans-119117.1-174.9-178.90000110.6P92 V94 V114 I122 V124 P178 I179P92-V170 HydrophobicContact CG-CG1 4Å; V94-V170 HydrophobicContact CG1-CG2 4.02Å; V94-V170 HydrophobicContact CG2-CB 4.17Å; V94-V170 HydrophobicContact CG2-CG1 4.39Å; V94-V170 HydrophobicContact CG2-CG2 3.78Å; V114-V170 HydrophobicContact CG1-CG1 4.12Å; V114-V170 HydrophobicContact CG2-CG2 3.89Å; I122-V170 HydrophobicContact CD1-CG1 3.88Å; I122-V170 HydrophobicContact CG1-CG1 4.14Å; V124-V170 HydrophobicContact CG1-CG2 4.21Å; V124-V170 HydrophobicContact CG2-CG1 4.47Å; V124-V170 HydrophobicContact CG2-CG2 4.27Å; V170-P178 WeakPolarHBondContact O-CA 3.41Å; V170-I179 HydrophobicContact CB-CB 4.41Å; V170-I179 PolarHBondContact N-O 3.19Å; V170-I179 PolarHBondContact O-N 3.34Å
171E98.8Very high96.7Very high62 Ų6258.9 Ų58.929%0.2932%0.32SS..EExtended strand (participates in β ladder)trans-103.6126.4169.8-60.4169.8-123.600108.9K123 R125 H169 P178K123-E171 HydrophobicContact CB-CB 4.22Å; K123-E171 WeakPolarHBondContact CE-OE1 3.5Å; K123-E171 PolarHBondContact N-O 3.18Å; K123-E171 IonicContact NZ-OE1 3.83Å; K123-E171 PolarHBondContact NZ-OE1 2.94Å; K123-E171 IonicContact NZ-OE2 3.97Å; K123-E171 PolarHBondContact O-N 3.28Å; R125-E171 IonicContact CZ-OE1 3.55Å; R125-E171 IonicContact NE-OE1 2.9Å; R125-E171 PolarHBondContact NE-OE1 3.2Å; R125-E171 IonicContact NH2-OE1 3.36Å; R125-E171 PolarHBondContact NH2-OE1 3.29Å; H169-E171 IonicContact CD2-OE1 2.73Å; H169-E171 IonicContact NE2-OE1 3.47Å; E171-P178 HydrophobicContact CG-CB 4.22Å; E171-P178 HydrophobicContact CG-CG 4.11Å
172H98.6Very high97Very high10 Ų1060.1 Ų60.15%0.04633%0.326CS..  trans-146.6141178.7-179.7-102.6000110V90 P92 F117 Y118 P119 Q121 I122 S174 L175V90-H172 PolarHBondContact O-CE1 2.95Å; V90-H172 VanDerWaalsContact O-CE1 3.24Å; P92-H172 HydrophobicContact CG-CB 4.22Å; F117-H172 AromaticContact CD2-CD2 3.85Å; F117-H172 AromaticContact CD2-NE2 3.69Å; Y118-H172 VanDerWaalsContact C-CE1 3.44Å; Y118-H172 PolarHBondContact O-CE1 2.85Å; P119-H172 PolarHBondContact O-NE2 2.88Å; Q121-H172 PolarHBondContact O-CD2 3.39Å; I122-H172 HydrophobicContact CD1-CB 4.43Å; I122-H172 HydrophobicContact CG1-CB 4.25Å; H172-S174 PolarHBondContact CE1-OG 3.02Å; H172-S174 VanDerWaalsContact ND1-CB 3.33Å; H172-S174 WeakPolarHBondContact ND1-CB 3.32Å; H172-S174 PolarHBondContact ND1-N 3.32Å; H172-S174 PolarHBondContact ND1-OG 2.93Å; H172-S174 PolarHBondContact O-N 2.91Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.41Å; H172-L175 PolarHBondContact O-N 2.94Å
173P97.6Very high97.1Very high59 Ų5953.3 Ų53.338%0.38330%0.3SS..THydrogen-bonded Turntrans-66.5-5.4-174.4-26.437.5000116.6R89 Q121 L175R89-P173 PolarHBondContact NE-O 3.06Å; R89-P173 VanDerWaalsContact NH1-CB 3.32Å; Q121-P173 HydrophobicContact CG-CG 3.71Å; Q121-P173 WeakPolarHBondContact O-CD 3.45Å; P173-L175 VanDerWaalsContact C-N 3.33Å
174S97.8Very high97.4Very high18 Ų1852.8 Ų52.813%0.12628%0.282CS..THydrogen-bonded Turntrans-79.5-20.3169.369.30000112.7V90 E91 H172V90-S174 PolarHBondContact O-OG 3.03Å; E91-S174 VanDerWaalsContact CA-OG 3.25Å; E91-S174 WeakPolarHBondContact CA-OG 3.37Å; E91-S174 WeakPolarHBondContact CG-OG 3.49Å; H172-S174 PolarHBondContact CE1-OG 3.02Å; H172-S174 VanDerWaalsContact ND1-CB 3.33Å; H172-S174 WeakPolarHBondContact ND1-CB 3.32Å; H172-S174 PolarHBondContact ND1-N 3.32Å; H172-S174 PolarHBondContact ND1-OG 2.93Å; H172-S174 PolarHBondContact O-N 2.91Å
175L98.1Very high97.6Very high29 Ų2954.2 Ų54.215%0.15229%0.289CS..  trans-92.7140.5-171.3-60.7171000110.5E91 P92 H172 P173 S177 I179E91-L175 HydrophobicContact CB-CD2 4.02Å; E91-L175 HydrophobicContact CG-CD2 3.74Å; P92-L175 HydrophobicContact CG-CD1 4.15Å; H172-L175 HydrophobicContact CB-CD1 3.96Å; H172-L175 HydrophobicContact CB-CG 4.27Å; H172-L175 WeakPolarHBondContact O-CB 3.41Å; H172-L175 PolarHBondContact O-N 2.94Å; P173-L175 VanDerWaalsContact C-N 3.33Å; L175-S177 WeakPolarHBondContact CB-O 3.45Å; L175-I179 HydrophobicContact CD1-CD1 3.96Å; L175-I179 HydrophobicContact CD1-CG1 3.84Å; L175-I179 HydrophobicContact CD2-CD1 3.82Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å
176Q97.3Very high97.7Very high204 Ų20453.8 Ų53.895%0.95329%0.285SS*.SBendtrans-78.2-33.2170.5-63.1-177.714.100111.9
177S97.8Very high97.7Very high83 Ų8356.8 Ų56.858%0.5830%0.301SS*.SBendtrans-135.2149.4175.356.30000109.7L175L175-S177 WeakPolarHBondContact CB-O 3.45Å
178P98Very high97.7Very high62 Ų6259.6 Ų59.640%0.40332%0.315SS..  trans-58.3149178.3-21.532.9000112.5H169 V170 E171H169-P178 WeakPolarHBondContact CE1-CB 3.34Å; H169-P178 VanDerWaalsContact NE2-CB 3.34Å; H169-P178 WeakPolarHBondContact NE2-CB 3.37Å; V170-P178 WeakPolarHBondContact O-CA 3.41Å; E171-P178 HydrophobicContact CG-CB 4.22Å; E171-P178 HydrophobicContact CG-CG 4.11Å
179I98.3Very high97.7Very high46 Ų4663.6 Ų63.624%0.23634%0.336CS..EExtended strand (participates in β ladder)trans-86.6132.5168.7-67172.6000108.2P92 V94 H169 V170 L175 V181P92-I179 HydrophobicContact CG-CD1 4.19Å; V94-I179 HydrophobicContact CB-CG2 4.06Å; V94-I179 HydrophobicContact CG2-CB 4.31Å; V94-I179 HydrophobicContact CG2-CD1 4.17Å; V94-I179 HydrophobicContact CG2-CG2 3.84Å; H169-I179 WeakPolarHBondContact CA-O 3.35Å; V170-I179 HydrophobicContact CB-CB 4.41Å; V170-I179 PolarHBondContact N-O 3.19Å; V170-I179 PolarHBondContact O-N 3.34Å; L175-I179 HydrophobicContact CD1-CD1 3.96Å; L175-I179 HydrophobicContact CD1-CG1 3.84Å; L175-I179 HydrophobicContact CD2-CD1 3.82Å; L175-I179 HydrophobicContact CD2-CG1 4.05Å; I179-V181 HydrophobicContact CG2-CG2 3.96Å
180T97.9Very high97.6Very high82 Ų8265.9 Ų65.950%0.50335%0.35SS..EExtended strand (participates in β ladder)trans-121.4123.1170.950.20000108.9T167 C168 H169T167-T180 HydrophobicContact CG2-CG2 4.23Å; C168-T180 WeakPolarHBondContact O-CA 3.42Å; H169-T180 HydrophobicContact CB-CG2 4.47Å; H169-T180 WeakPolarHBondContact ND1-CG2 3.32Å
181V98.1Very high97.5Very high40 Ų4070.9 Ų70.924%0.24238%0.377CS..EExtended strand (participates in β ladder)trans-116131.2172.4-177.10000107.3V94 I96 T167 C168 I179V94-V181 HydrophobicContact CB-CG2 3.86Å; V94-V181 HydrophobicContact CG1-CB 4.27Å; V94-V181 HydrophobicContact CG1-CG2 3.64Å; I96-V181 HydrophobicContact CB-CG1 4.46Å; I96-V181 HydrophobicContact CD1-CB 3.93Å; I96-V181 HydrophobicContact CD1-CG1 3.86Å; I96-V181 WeakPolarHBondContact CD1-O 3.43Å; I96-V181 HydrophobicContact CG1-CB 4.18Å; I96-V181 HydrophobicContact CG1-CG1 3.91Å; T167-V181 CarbonylContact C-O 3.49Å; T167-V181 WeakPolarHBondContact CA-O 3.42Å; C168-V181 PolarHBondContact N-O 2.79Å; C168-V181 PolarHBondContact O-N 3.16Å; I179-V181 HydrophobicContact CG2-CG2 3.96Å
182E97.1Very high97.4Very high136 Ų13671.7 Ų71.764%0.63638%0.384SS*.EExtended strand (participates in β ladder)trans-101.8149.9178.4-66.5177.4179.500110.2V165 Y166 T167V165-E182 HydrophobicContact CG1-CB 4.36Å; V165-E182 HydrophobicContact CG1-CG 4.3Å; Y166-E182 CarbonylContact O-C 3.43Å; Y166-E182 WeakPolarHBondContact O-CA 3.5Å; T167-E182 HydrophobicContact CG2-CG 4.11Å
183W92.6Very high97.3Very high91 Ų9177.3 Ų77.335%0.34541%0.414SS..  trans-132.50170.3179.389.4000109.3I96 E102 L110 M158 P160 Y166I96-W183 HydrophobicContact CB-CB 4.22Å; I96-W183 HydrophobicContact CD1-CB 4.23Å; I96-W183 HydrophobicContact CG2-CB 3.61Å; I96-W183 HydrophobicContact CG2-CG 3.91Å; E102-W183 VanDerWaalsContact CD-CH2 3.45Å; E102-W183 HydrophobicContact CG-CH2 4.08Å; E102-W183 HydrophobicContact CG-CZ2 4.16Å; E102-W183 WeakPolarHBondContact OE1-CH2 3.26Å; E102-W183 WeakPolarHBondContact OE2-CZ2 3.2Å; L110-W183 HydrophobicContact CD1-CB 4.48Å; L110-W183 HydrophobicContact CD1-CD2 3.63Å; L110-W183 HydrophobicContact CD1-CE3 4.06Å; L110-W183 HydrophobicContact CD1-CG 3.81Å; L110-W183 HydrophobicContact CD1-CZ2 4.48Å; L110-W183 HydrophobicContact CD2-CB 4.17Å; L110-W183 HydrophobicContact CD2-CD2 4.12Å; L110-W183 HydrophobicContact CD2-CE3 3.95Å; L110-W183 HydrophobicContact CD2-CG 4.23Å; M158-W183 HydrophobicContact CE-CE3 4.16Å; M158-W183 HydrophobicContact CE-CH2 3.53Å; M158-W183 HydrophobicContact CE-CZ2 4.38Å; M158-W183 HydrophobicContact CE-CZ3 3.39Å; P160-W183 HydrophobicContact CB-CH2 4.3Å; P160-W183 HydrophobicContact CB-CZ3 4.43Å; Y166-W183 AromaticContact CD2-CE3 3.62Å; Y166-W183 HydrophobicContact CD2-CE3 3.62Å; Y166-W183 AromaticContact CD2-CZ3 3.73Å; Y166-W183 HydrophobicContact CD2-CZ3 3.73Å; Y166-W183 HydrophobicContact CE2-CE3 4.33Å; Y166-W183 AromaticContact CE2-CZ3 3.97Å; Y166-W183 HydrophobicContact CE2-CZ3 3.97Å; Y166-W183 HydrophobicContact CG-CE3 4.34Å; Y166-W183 PolarHBondContact N-O 3.35Å; Y166-W183 PolarHBondContact O-N 3.42Å

Retrieved 183 of 183 residues in 309.8 ms (Link to these results)

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