A0A078BPG3_HUMAN Loading...

MHC class I antigen

AlphaFold DB (K7SHJ4), UniProt , Accession A0A078BPG3, Species HUMAN (Homo sapiens, Human), Gene HLA-A, Length 273 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
1S94.9Very high98.4Very high95 Ų9537 Ų3766%0.66420%0.204SC*.  0161.6039.90000107.5V102S1-V102 WeakPolarHBondContact CA-O 3.32Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å
2H98.3Very high98.3Very high44 Ų4435.3 Ų35.320%0.20420%0.196CC..EExtended strand (participates in β ladder)trans-138.5159.2-178.2-64.8-76.9000111.3D28 D101 V102 L167 L171H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.49Å; H2-D28 IonicContact CE1-OD2 2.83Å; H2-D28 IonicContact CG-OD2 3.26Å; H2-D28 IonicContact ND1-OD1 3.7Å; H2-D28 IonicContact ND1-OD2 3.76Å; H2-D28 PolarHBondContact ND1-OD2 3Å; H2-D101 WeakPolarHBondContact O-CA 3.39Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.25Å; H2-V102 PolarHBondContact O-N 3.18Å; H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.47Å; H2-L171 HydrophobicContact CB-CD1 3.69Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å
3S98.6Very high98.2Very high23 Ų2338.2 Ų38.216%0.16120%0.202CC..EExtended strand (participates in β ladder)trans-133.4150177.9670000111.5V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.46Å; S3-D28 PolarHBondContact N-OD1 3.32Å; S3-D28 PolarHBondContact O-N 3.19Å; S3-D28 PolarHBondContact OG-OD1 2.66Å; S3-C100 WeakPolarHBondContact CA-O 3.45Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å
4M98.8Very high97.9Very high4 Ų439.4 Ų39.42%0.0221%0.213CC..EExtended strand (participates in β ladder)trans-123.8126.7165.7-174.9171.462.600108.6Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.33Å; M4-Y6 HydrophobicContact CG-CE2 4.33Å; M4-Y6 HydrophobicContact SD-CE2 4.22Å; M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; M4-V27 HydrophobicContact CG-CG2 4.31Å; M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact SD-CZ 4.26Å; M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.01Å; M4-C100 PolarHBondContact N-O 2.87Å; M4-C100 PolarHBondContact O-N 2.91Å; M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.49Å; M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.59Å; M4-Y170 VanDerWaalsContact SD-CE2 3.59Å
5R98.8Very high97.6Very high50 Ų5042.8 Ų42.819%0.18926%0.261CS..EExtended strand (participates in β ladder)trans-131.7139-177.2-57.1-63177.878.53.4111F7 G25 Y26 Y98 D101R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.53Å; R5-F7 HydrophobicContact CB-CZ 3.78Å; R5-F7 HydrophobicContact CG-CZ 4.38Å; R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.13Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 2.89Å; R5-Y98 WeakPolarHBondContact CA-O 3.22Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NE-OD1 2.74Å; R5-D101 PolarHBondContact NE-OD1 3.14Å; R5-D101 IonicContact NH2-OD1 2.68Å; R5-D101 PolarHBondContact NH2-OD1 2.81Å; R5-D101 IonicContact NH2-OD2 3Å; R5-D101 PolarHBondContact NH2-OD2 3Å
6Y98.8Very high97.4Very high9 Ų953.1 Ų53.14%0.03529%0.294CS..EExtended strand (participates in β ladder)trans-112.7136.3166.7-72.3-89.7000109.3M4 F8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.33Å; M4-Y6 HydrophobicContact CG-CE2 4.33Å; M4-Y6 HydrophobicContact SD-CE2 4.22Å; Y6-F8 HydrophobicContact CD1-CE1 4.33Å; Y6-V24 WeakPolarHBondContact CA-O 3.4Å; Y6-F32 HydrophobicContact CE1-CZ 4.17Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.46Å; Y6-V33 HydrophobicContact CE1-CG2 4Å; Y6-M97 WeakPolarHBondContact O-CA 3.39Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.45Å; Y6-Y98 AromaticContact CD2-CE2 3.63Å; Y6-Y98 HydrophobicContact CD2-CE2 3.63Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.44Å; Y6-Y98 HydrophobicContact CG-CE2 4.05Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 3.27Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å
7F98.9Very high97.1Very high82 Ų8253.4 Ų53.436%0.3631%0.311SS..EExtended strand (participates in β ladder)trans-122.4119.4177.9-56.9-93.3000109.1R5 A23 V24 Y26 I96 M97R5-F7 HydrophobicContact CB-CD2 4.35Å; R5-F7 HydrophobicContact CB-CE2 3.53Å; R5-F7 HydrophobicContact CB-CZ 3.78Å; R5-F7 HydrophobicContact CG-CZ 4.38Å; F7-A23 WeakPolarHBondContact O-CA 3.47Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 PolarHBondContact N-O 2.89Å; F7-V24 PolarHBondContact O-N 3.28Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; F7-I96 CarbonylContact C-O 3.58Å; F7-I96 WeakPolarHBondContact CA-O 3.44Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.2Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 VanDerWaalsContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.11Å
8F98.8Very high96.9Very high2 Ų255.5 Ų55.51%0.00932%0.318CS..EExtended strand (participates in β ladder)trans-109.2144.5175.2-52.8-18.9000109.9Y6 F21 I22 A23 M66 H69 Q95 I96 Y98Y6-F8 HydrophobicContact CD1-CE1 4.33Å; F8-F21 HydrophobicContact CB-CE2 3.92Å; F8-F21 HydrophobicContact CB-CZ 4.12Å; F8-F21 HydrophobicContact CD1-CZ 4.16Å; F8-F21 HydrophobicContact CD2-CE2 4.1Å; F8-F21 AromaticContact CD2-CZ 3.98Å; F8-F21 HydrophobicContact CD2-CZ 3.98Å; F8-F21 HydrophobicContact CE2-CZ 4.39Å; F8-F21 HydrophobicContact CG-CE2 4.06Å; F8-F21 AromaticContact CG-CZ 3.85Å; F8-F21 HydrophobicContact CG-CZ 3.85Å; F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.49Å; F8-A23 HydrophobicContact CD1-CB 3.34Å; F8-A23 HydrophobicContact CE1-CB 3.53Å; F8-A23 HydrophobicContact CG-CB 4.31Å; F8-M66 HydrophobicContact CE1-CE 4.31Å; F8-M66 HydrophobicContact CE1-SD 3.89Å; F8-M66 HydrophobicContact CZ-CE 3.8Å; F8-M66 HydrophobicContact CZ-SD 3.88Å; F8-H69 HydrophobicContact CE2-CB 4.44Å; F8-H69 AromaticContact CE2-CD2 3.72Å; F8-Q95 WeakPolarHBondContact O-CA 3.41Å; F8-I96 HydrophobicContact CB-CB 4.16Å; F8-I96 HydrophobicContact CD2-CB 4.41Å; F8-I96 HydrophobicContact CD2-CD1 4.34Å; F8-I96 PolarHBondContact N-O 3.11Å; F8-I96 PolarHBondContact O-N 2.88Å; F8-Y98 HydrophobicContact CD2-CE1 4.32Å; F8-Y98 HydrophobicContact CE1-CE1 4.1Å; F8-Y98 AromaticContact CE2-CE1 3.59Å; F8-Y98 HydrophobicContact CE2-CE1 3.59Å; F8-Y98 AromaticContact CZ-CE1 3.46Å; F8-Y98 HydrophobicContact CZ-CE1 3.46Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.46Å; F8-Y98 AromaticContact CZ-CZ 3.82Å; F8-Y98 VanDerWaalsContact CZ-OH 3.27Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.33Å
9T98.9Very high97Very high46 Ų4653.7 Ų53.728%0.28231%0.309SS..EExtended strand (participates in β ladder)trans-139.5121.8174.4-58.60000109V11 F21 I22 T93 I94 Q95T9-V11 HydrophobicContact CG2-CG2 3.93Å; T9-F21 WeakPolarHBondContact O-CA 3.14Å; T9-I22 PolarHBondContact N-O 2.88Å; T9-I22 PolarHBondContact O-N 3.36Å; T9-T93 HydrophobicContact CG2-CG2 4.06Å; T9-I94 WeakPolarHBondContact CA-O 3.4Å; T9-Q95 HydrophobicContact CG2-CG 4.21Å
10S98.8Very high97Very high2 Ų255.5 Ų55.51%0.01431%0.31CS..EExtended strand (participates in β ladder)trans-118.5115.7179.4-69.40000109.4R20 F21 D73 T93 I94S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.31Å; S10-F21 VanDerWaalsContact OG-CD2 3.24Å; S10-F21 WeakPolarHBondContact OG-CD2 3.11Å; S10-D73 WeakPolarHBondContact OG-CB 3.45Å; S10-D73 PolarHBondContact OG-OD2 3.28Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.48Å; S10-I94 PolarHBondContact N-O 2.96Å; S10-I94 PolarHBondContact O-N 2.96Å
11V98.6Very high97.1Very high50 Ų5052.9 Ų52.930%0.30330%0.295SS..EExtended strand (participates in β ladder)trans-116.5113-177-172.70000109.2T9 P19 R20 T93T9-V11 HydrophobicContact CG2-CG2 3.93Å; V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.45Å; V11-R20 PolarHBondContact N-O 2.98Å; V11-R20 PolarHBondContact O-N 2.99Å; V11-T93 HydrophobicContact CG2-CG2 4.2Å
12S98.1Very high97.3Very high16 Ų1650.5 Ų50.511%0.11228%0.275CS..  trans-68.7147.1171540000110.9S91 H92S12-S91 PolarHBondContact O-OG 2.85Å; S12-H92 PolarHBondContact N-O 2.89Å; S12-H92 WeakPolarHBondContact OG-CA 3.32Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 3.43Å
13R96.7Very high97.3Very high74 Ų7448.5 Ų48.528%0.27927%0.265SS..  trans-142.772.8-177.451.6174.4176.1-161.6-9.2111G15 R16 E18 D38R13-G15 PolarHBondContact O-N 2.79Å; R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.38Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 2.92Å; R13-R16 WeakPolarHBondContact O-CA 3.45Å; R13-R16 PolarHBondContact O-N 2.82Å; R13-E18 VanDerWaalsContact CZ-O 3.3Å; R13-E18 PolarHBondContact NE-O 3.06Å; R13-E18 PolarHBondContact NH2-O 2.94Å; R13-D38 IonicContact CZ-OD1 3.53Å; R13-D38 IonicContact CZ-OD2 3.75Å; R13-D38 IonicContact NH1-OD1 2.87Å; R13-D38 IonicContact NH1-OD2 2.62Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 3.13Å; R13-D38 PolarHBondContact NH2-OD1 3.36Å; R13-D38 IonicContact NH2-OD2 3.95Å; R13-D38 PolarHBondContact NH2-OD2 2.68Å
14P93.6Very high97.3Very high55 Ų5548.8 Ų48.836%0.35727%0.266SS..THydrogen-bonded Turntrans-48.3133.5-178-27.135.2000112.2R16 E88 G90P14-R16 PolarHBondContact O-N 2.73Å; P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.21Å; P14-G90 VanDerWaalsContact CG-O 3.29Å; P14-G90 WeakPolarHBondContact CG-O 3.42Å
15G93.2Very high97.3Very high90 Ų9048.6 Ų48.693%0.92827%0.265SS*.THydrogen-bonded Turntrans74.20.1-176.700000116.1R13R13-G15 PolarHBondContact O-N 2.79Å
16R94.3Very high97.3Very high208 Ų20849.4 Ų49.479%0.78527%0.269SS*.SBendtrans-12524.5-179.8-58.8-174.6-179-177.51.2113.6R13 P14R13-R16 HydrophobicContact CB-CB 4.14Å; R13-R16 WeakPolarHBondContact CD-O 3.38Å; R13-R16 HydrophobicContact CG-CB 4.19Å; R13-R16 PolarHBondContact NE-O 2.92Å; R13-R16 WeakPolarHBondContact O-CA 3.45Å; R13-R16 PolarHBondContact O-N 2.82Å; P14-R16 PolarHBondContact O-N 2.73Å
17G92.6Very high97.3Very high57 Ų5749 Ų4959%0.58827%0.267SS*.SBendtrans93-162.1179.200000113.7
18E94.6Very high97.3Very high92 Ų9246.7 Ų46.743%0.4326%0.259SS..SBendtrans-70155.2-176.3-63.8-56.9161.500112.9R13 R20 R74R13-E18 VanDerWaalsContact CZ-O 3.3Å; R13-E18 PolarHBondContact NE-O 3.06Å; R13-E18 PolarHBondContact NH2-O 2.94Å; E18-R20 PolarHBondContact O-N 3.32Å; E18-R74 IonicContact OE1-CZ 3.3Å; E18-R74 IonicContact OE1-NE 3.67Å; E18-R74 IonicContact OE1-NH1 3.8Å; E18-R74 PolarHBondContact OE1-NH1 3.42Å; E18-R74 VanDerWaalsContact OE1-NH1 3.13Å; E18-R74 IonicContact OE1-NH2 2.77Å; E18-R74 PolarHBondContact OE1-NH2 2.62Å; E18-R74 WeakPolarHBondContact OE2-CD 3.43Å; E18-R74 IonicContact OE2-CZ 3.66Å; E18-R74 IonicContact OE2-NE 2.71Å; E18-R74 PolarHBondContact OE2-NE 2.87Å; E18-R74 IonicContact OE2-NH1 2.71Å; E18-R74 PolarHBondContact OE2-NH1 3.27Å; E18-R74 IonicContact OE2-NH2 3.53Å; E18-R74 PolarHBondContact OE2-NH2 2.94Å
19P97.4Very high97.2Very high22 Ų2249.5 Ų49.514%0.14327%0.274CS..PPolyproline II helixtrans-51.8134.4172.8-25.534.5000111.9V11 R74 L77V11-P19 CarbonylContact O-C 3.58Å; V11-P19 WeakPolarHBondContact O-CA 3.45Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.21Å; P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.66Å
20R98.4Very high97.2Very high88 Ų8848.7 Ų48.733%0.33227%0.269SS..EExtended strand (participates in β ladder)trans-79.5127.4173.9-175.5-178.3-176-179.5-1.6108.9S10 V11 E18 I22 D36 S37 D38S10-R20 CarbonylContact C-O 3.58Å; S10-R20 VanDerWaalsContact CA-O 3.31Å; S10-R20 WeakPolarHBondContact CA-O 3.31Å; V11-R20 PolarHBondContact N-O 2.98Å; V11-R20 PolarHBondContact O-N 2.99Å; E18-R20 PolarHBondContact O-N 3.32Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; R20-D36 IonicContact CZ-OD1 3.83Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 3.7Å; R20-D36 PolarHBondContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 3.27Å; R20-D36 IonicContact NH2-OD1 3.95Å; R20-D36 PolarHBondContact NH2-OD1 3.08Å; R20-D36 IonicContact NH2-OD2 3.58Å; R20-D36 PolarHBondContact NH2-OD2 3.3Å; R20-S37 WeakPolarHBondContact CA-OG 2.94Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.03Å; R20-D38 HydrophobicContact CG-CB 4.38Å; R20-D38 IonicContact NE-OD2 3.13Å
21F98.7Very high97.2Very high1 Ų151.2 Ų51.20%0.00428%0.28CS..EExtended strand (participates in β ladder)trans-109.3125.2175.2175.7-88.2000109.6F8 T9 S10 A23 F35 S37 M66 H69 S70F8-F21 HydrophobicContact CB-CE2 3.92Å; F8-F21 HydrophobicContact CB-CZ 4.12Å; F8-F21 HydrophobicContact CD1-CZ 4.16Å; F8-F21 HydrophobicContact CD2-CE2 4.1Å; F8-F21 AromaticContact CD2-CZ 3.98Å; F8-F21 HydrophobicContact CD2-CZ 3.98Å; F8-F21 HydrophobicContact CE2-CZ 4.39Å; F8-F21 HydrophobicContact CG-CE2 4.06Å; F8-F21 AromaticContact CG-CZ 3.85Å; F8-F21 HydrophobicContact CG-CZ 3.85Å; T9-F21 WeakPolarHBondContact O-CA 3.14Å; S10-F21 VanDerWaalsContact OG-CD2 3.24Å; S10-F21 WeakPolarHBondContact OG-CD2 3.11Å; F21-A23 HydrophobicContact CE1-CB 3.65Å; F21-A23 HydrophobicContact CZ-CB 3.89Å; F21-F35 AromaticContact CD1-CD1 3.64Å; F21-F35 HydrophobicContact CD1-CD1 3.64Å; F21-F35 AromaticContact CD1-CE1 3.8Å; F21-F35 HydrophobicContact CD1-CE1 3.8Å; F21-F35 AromaticContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CE1 4.3Å; F21-S37 PolarHBondContact N-OG 2.87Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 2.84Å; F21-M66 HydrophobicContact CE1-CB 4.24Å; F21-M66 HydrophobicContact CE1-SD 4.12Å; F21-M66 HydrophobicContact CZ-SD 4.24Å; F21-H69 HydrophobicContact CE2-CB 4.16Å; F21-H69 HydrophobicContact CZ-CB 4Å; F21-S70 WeakPolarHBondContact CB-OG 3.32Å
22I98.8Very high97.2Very high46 Ų4648.9 Ų48.924%0.23627%0.266CS..EExtended strand (participates in β ladder)trans-122.1132.9173.3-58.2174.5000107.9F8 T9 R20 V24 F35F8-I22 CarbonylContact C-O 3.58Å; F8-I22 WeakPolarHBondContact CA-O 3.49Å; T9-I22 PolarHBondContact N-O 2.88Å; T9-I22 PolarHBondContact O-N 3.36Å; R20-I22 HydrophobicContact CG-CG1 4.28Å; I22-V24 HydrophobicContact CG2-CG1 4.43Å; I22-F35 WeakPolarHBondContact CA-O 3.39Å
23A98.8Very high97.2Very high1 Ų148.1 Ų48.11%0.00826%0.261CS..EExtended strand (participates in β ladder)trans-125.7138.217100000110.4F7 F8 F21 R34 F35 M66F7-A23 WeakPolarHBondContact O-CA 3.47Å; F8-A23 HydrophobicContact CD1-CB 3.34Å; F8-A23 HydrophobicContact CE1-CB 3.53Å; F8-A23 HydrophobicContact CG-CB 4.31Å; F21-A23 HydrophobicContact CE1-CB 3.65Å; F21-A23 HydrophobicContact CZ-CB 3.89Å; A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.23Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.32Å; A23-F35 PolarHBondContact O-N 3.5Å; A23-M66 HydrophobicContact CB-SD 3.56Å; A23-M66 VanDerWaalsContact CB-SD 3.56Å
24V98.9Very high97.3Very high29 Ų2948.5 Ų48.518%0.17626%0.262CS..EExtended strand (participates in β ladder)trans-133.3143.5173-62.80000110.1Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.4Å; F7-V24 HydrophobicContact CB-CG2 3.86Å; F7-V24 HydrophobicContact CD2-CG2 4.27Å; F7-V24 PolarHBondContact N-O 2.89Å; F7-V24 PolarHBondContact O-N 3.28Å; I22-V24 HydrophobicContact CG2-CG1 4.43Å; V24-Y26 HydrophobicContact CB-CE2 4.13Å; V24-Y26 HydrophobicContact CG2-CD2 4.31Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.24Å
25G98.8Very high97.6Very high0 Ų046 Ų460%025%0.246CC..EExtended strand (participates in β ladder)trans-117138.3176.500000110.8R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.55Å; R5-G25 WeakPolarHBondContact O-CA 3.13Å; G25-Q31 WeakPolarHBondContact O-CA 3.33Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 2.9Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.12Å
26Y98.8Very high97.8Very high68 Ų6842.4 Ų42.427%0.26721%0.205SC..EExtended strand (participates in β ladder)trans-125.8141.6178.1-78.1-102.1000110.9M4 R5 F7 V24 T30 Q31M4-Y26 CarbonylContact C-O 3.57Å; M4-Y26 VanDerWaalsContact CA-O 3.32Å; M4-Y26 WeakPolarHBondContact CA-O 3.49Å; R5-Y26 PolarHBondContact N-O 2.72Å; R5-Y26 PolarHBondContact O-N 2.89Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CE2-CD2 4.03Å; V24-Y26 HydrophobicContact CB-CE2 4.13Å; V24-Y26 HydrophobicContact CG2-CD2 4.31Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.43Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.04Å; Y26-Q31 HydrophobicContact CE2-CG 3.87Å
27V98.8Very high98Very high0 Ų033 Ų330%017%0.172CC..EExtended strand (participates in β ladder)trans-110.5118.1156.3176.80000106.2S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.46Å; M4-V27 HydrophobicContact CG-CG2 4.31Å; V27-D29 PolarHBondContact O-N 3.19Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.19Å; V27-T30 PolarHBondContact O-N 2.98Å; V27-F32 HydrophobicContact CG2-CD1 4.06Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; V27-L167 HydrophobicContact CB-CD1 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.55Å; V27-L167 HydrophobicContact CG2-CD1 4.18Å; V27-Y170 HydrophobicContact CG2-CD2 4.08Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; V27-L178 HydrophobicContact CB-CD1 4.27Å; V27-L178 HydrophobicContact CB-CD2 4.07Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.02Å; V27-L178 HydrophobicContact CG1-CG 4.47Å
28D98Very high98.2Very high33 Ų3333.7 Ų33.718%0.17616%0.162CC..THydrogen-bonded Turntrans48-124-166.5-52.6-41.7000110.8H2 S3 T30H2-D28 VanDerWaalsContact CA-OD1 3.24Å; H2-D28 WeakPolarHBondContact CA-OD1 3.49Å; H2-D28 IonicContact CE1-OD2 2.83Å; H2-D28 IonicContact CG-OD2 3.26Å; H2-D28 IonicContact ND1-OD1 3.7Å; H2-D28 IonicContact ND1-OD2 3.76Å; H2-D28 PolarHBondContact ND1-OD2 3Å; S3-D28 PolarHBondContact N-OD1 3.32Å; S3-D28 PolarHBondContact O-N 3.19Å; S3-D28 PolarHBondContact OG-OD1 2.66Å; D28-T30 VanDerWaalsContact C-N 3.33Å
29D97.8Very high98.4Very high62 Ų6230.7 Ų30.733%0.33215%0.153SC..THydrogen-bonded Turntrans-929.3179.7-64.3-50.2000113.4V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.19Å; D29-Y208 HydrophobicContact CB-CE2 3.83Å; D29-P209 WeakPolarHBondContact OD2-CB 3.35Å; D29-A210 WeakPolarHBondContact OD2-CB 3.45Å; D29-A210 PolarHBondContact OD2-N 2.96Å; D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.75Å
30T98.1Very high98.3Very high29 Ų2935.2 Ų35.218%0.17819%0.192CC..EExtended strand (participates in β ladder)trans-105.7113.1-176.9-60.90000111.7Y26 V27 D28 F32 A48 L178 Y208Y26-T30 WeakPolarHBondContact CA-O 3.43Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 2.9Å; V27-T30 WeakPolarHBondContact O-CB 3.19Å; V27-T30 PolarHBondContact O-N 2.98Å; D28-T30 VanDerWaalsContact C-N 3.33Å; T30-F32 PolarHBondContact O-N 2.83Å; T30-A48 HydrophobicContact CG2-CB 4.5Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; T30-Y208 PolarHBondContact OG1-OH 3.27Å
31Q98.4Very high97.9Very high55 Ų5533.7 Ų33.726%0.25720%0.195SC..EExtended strand (participates in β ladder)trans-68.3131.3172.1-167.8-178.90.100110.3V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.33Å; Y26-Q31 HydrophobicContact CD1-CB 4.1Å; Y26-Q31 HydrophobicContact CD2-CG 4.38Å; Y26-Q31 HydrophobicContact CE1-CB 3.59Å; Y26-Q31 HydrophobicContact CE1-CG 4.35Å; Y26-Q31 HydrophobicContact CE2-CB 4.04Å; Y26-Q31 HydrophobicContact CE2-CG 3.87Å; Q31-V33 PolarHBondContact NE2-O 3.02Å; Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.44Å
32F98.6Very high97.8Very high0 Ų037.6 Ų37.60%021%0.213CC..EExtended strand (participates in β ladder)trans-121.8-22.3-179.475-84.2000114.8M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.39Å; M4-F32 HydrophobicContact SD-CZ 4.26Å; Y6-F32 HydrophobicContact CE1-CZ 4.17Å; Y6-F32 AromaticContact CZ-CZ 3.81Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.46Å; G25-F32 WeakPolarHBondContact O-CD1 3.35Å; G25-F32 PolarHBondContact O-N 2.9Å; V27-F32 HydrophobicContact CG2-CD1 4.06Å; V27-F32 HydrophobicContact CG2-CE1 4.09Å; T30-F32 PolarHBondContact O-N 2.83Å; F32-R47 PolarHBondContact O-N 2.82Å; F32-A48 HydrophobicContact CB-CB 4.05Å; F32-W50 HydrophobicContact CB-CH2 3.12Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.1Å; F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.98Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.29Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; F32-Y170 HydrophobicContact CE2-CD2 4.33Å; F32-Y170 AromaticContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.38Å; F32-Y170 AromaticContact CZ-CE2 3.95Å; F32-Y170 HydrophobicContact CZ-CE2 3.95Å
33V98.7Very high97.8Very high0 Ų040.9 Ų40.90%023%0.226CC..EExtended strand (participates in β ladder)trans-141156.5176.3-72.40000112.9Y6 V24 G25 Q31 M44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4Å; V24-V33 WeakPolarHBondContact CA-O 3.5Å; G25-V33 PolarHBondContact N-O 2.82Å; G25-V33 VanDerWaalsContact N-O 3.12Å; Q31-V33 PolarHBondContact NE2-O 3.02Å; V33-M44 HydrophobicContact CB-CG 4.13Å; V33-M44 HydrophobicContact CB-SD 3.73Å; V33-M44 HydrophobicContact CG1-CG 4.19Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-CE 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.12Å; V33-E45 VanDerWaalsContact CA-O 3.32Å; V33-E45 WeakPolarHBondContact CA-O 3.31Å; V33-I51 HydrophobicContact CG1-CG1 4.38Å; V33-W59 HydrophobicContact CG1-CH2 4.04Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å
34R98.6Very high97.8Very high82 Ų8241.3 Ų41.331%0.30923%0.227SC..EExtended strand (participates in β ladder)trans-144.9142.6172178.9174.5171.6160.8-1.7111.5A23 V24 D36 M44 E45 R47A23-R34 CarbonylContact O-C 3.57Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.23Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.24Å; R34-D36 IonicContact CZ-OD2 2.94Å; R34-D36 IonicContact NH2-OD2 3.97Å; R34-D36 PolarHBondContact NH2-OD2 2.87Å; R34-M44 VanDerWaalsContact C-SD 3.52Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 2.95Å; R34-R47 HydrophobicContact CB-CG 3.94Å
35F98.8Very high97.7Very high2 Ų242.8 Ų42.81%0.00923%0.232CC..EExtended strand (participates in β ladder)trans-128.2142.4163.9178.6-81.2000109.5F21 I22 A23 Q42 M44 M66 K67F21-F35 AromaticContact CD1-CD1 3.64Å; F21-F35 HydrophobicContact CD1-CD1 3.64Å; F21-F35 AromaticContact CD1-CE1 3.8Å; F21-F35 HydrophobicContact CD1-CE1 3.8Å; F21-F35 AromaticContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CD1 3.87Å; F21-F35 HydrophobicContact CE1-CE1 4.3Å; I22-F35 WeakPolarHBondContact CA-O 3.39Å; A23-F35 HydrophobicContact CB-CB 4.29Å; A23-F35 PolarHBondContact N-O 3.32Å; A23-F35 PolarHBondContact O-N 3.5Å; F35-Q42 HydrophobicContact CE2-CB 4.44Å; F35-Q42 VanDerWaalsContact CE2-O 3.3Å; F35-Q42 WeakPolarHBondContact CE2-O 3.26Å; F35-Q42 HydrophobicContact CZ-CB 4.26Å; F35-M44 HydrophobicContact CB-CE 4.43Å; F35-M44 HydrophobicContact CB-SD 3.92Å; F35-M66 HydrophobicContact CB-CB 4.1Å; F35-M66 HydrophobicContact CB-CG 3.87Å; F35-M66 HydrophobicContact CD1-CB 3.91Å; F35-M66 HydrophobicContact CD2-CB 3.55Å; F35-M66 HydrophobicContact CD2-CG 4.1Å; F35-M66 HydrophobicContact CE1-CB 4.21Å; F35-M66 HydrophobicContact CE2-CB 3.86Å; F35-M66 HydrophobicContact CG-CB 3.58Å; F35-M66 HydrophobicContact CG-CG 3.94Å; F35-M66 HydrophobicContact CZ-CB 4.19Å; F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 3.9Å
36D98.6Very high97.7Very high15 Ų1545.1 Ų45.18%0.0825%0.248CC..EExtended strand (participates in β ladder)trans-139.3119.8176.1-164.2-27.3000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.83Å; R20-D36 IonicContact CZ-OD2 2.81Å; R20-D36 IonicContact NE-OD1 3.7Å; R20-D36 PolarHBondContact NE-OD1 3.14Å; R20-D36 IonicContact NE-OD2 3.27Å; R20-D36 IonicContact NH2-OD1 3.95Å; R20-D36 PolarHBondContact NH2-OD1 3.08Å; R20-D36 IonicContact NH2-OD2 3.58Å; R20-D36 PolarHBondContact NH2-OD2 3.3Å; R34-D36 IonicContact CZ-OD2 2.94Å; R34-D36 IonicContact NH2-OD2 3.97Å; R34-D36 PolarHBondContact NH2-OD2 2.87Å; D36-D38 PolarHBondContact O-N 3Å; D36-D38 PolarHBondContact OD1-N 2.9Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å; D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.14Å; D36-A39 PolarHBondContact O-N 2.03Å; D36-A39 VanDerWaalsContact O-N 3.11Å
37S98.2Very high97.7Very high11 Ų1147.4 Ų47.48%0.07726%0.256CS..THydrogen-bonded Turntrans-66-20.8-179.666.70000112.9R20 F21 Q42R20-S37 WeakPolarHBondContact CA-OG 2.94Å; F21-S37 PolarHBondContact N-OG 2.87Å; F21-S37 PolarHBondContact O-N 2.94Å; F21-S37 PolarHBondContact O-OG 2.84Å; S37-Q42 PolarHBondContact O-NE2 2.86Å
38D97.6Very high97.6Very high71 Ų7147.6 Ų47.638%0.3826%0.258SS..THydrogen-bonded Turntrans-87.2-7.7177.3-76.44.9000112.5R13 R20 D36R13-D38 IonicContact CZ-OD1 3.53Å; R13-D38 IonicContact CZ-OD2 3.75Å; R13-D38 IonicContact NH1-OD1 2.87Å; R13-D38 IonicContact NH1-OD2 2.62Å; R13-D38 PolarHBondContact NH1-OD2 2.98Å; R13-D38 IonicContact NH2-OD1 3.13Å; R13-D38 PolarHBondContact NH2-OD1 3.36Å; R13-D38 IonicContact NH2-OD2 3.95Å; R13-D38 PolarHBondContact NH2-OD2 2.68Å; R20-D38 VanDerWaalsContact CD-OD2 3.25Å; R20-D38 WeakPolarHBondContact CD-OD2 3.03Å; R20-D38 HydrophobicContact CG-CB 4.38Å; R20-D38 IonicContact NE-OD2 3.13Å; D36-D38 PolarHBondContact O-N 3Å; D36-D38 PolarHBondContact OD1-N 2.9Å; D36-D38 VanDerWaalsContact OD1-N 3.13Å
39A96.9Very high97.6Very high30 Ų3050.9 Ų50.925%0.24828%0.281CS..SBendtrans-69.3143.8174.500000110.8D36 S41 Q42D36-A39 HydrophobicContact CB-CB 4.15Å; D36-A39 WeakPolarHBondContact O-CB 3.14Å; D36-A39 PolarHBondContact O-N 2.03Å; D36-A39 VanDerWaalsContact O-N 3.11Å; A39-S41 VanDerWaalsContact C-N 3.27Å; A39-S41 PolarHBondContact O-N 2.89Å; A39-Q42 WeakPolarHBondContact O-CG 3.18Å; A39-Q42 PolarHBondContact O-N 3.24Å
40A95.4Very high97.5Very high116 Ų11648.8 Ų48.896%0.95927%0.268SS*.SBendtrans-59.8-34.8-177.700000113.7
41S91.8Very high97.5Very high57 Ų5747.4 Ų47.440%0.39926%0.259SS..SBendtrans-84.1-2618059.70000113.1A39 K43A39-S41 VanDerWaalsContact C-N 3.27Å; A39-S41 PolarHBondContact O-N 2.89Å; S41-K43 VanDerWaalsContact C-N 3.3Å; S41-K43 PolarHBondContact O-N 3.31Å
42Q95.9Very high97.5Very high82 Ų8250.7 Ų50.738%0.38328%0.275SS..  trans42.654.7-171.1-57.9-177.5-1900112.1F35 S37 A39 T63 K67F35-Q42 HydrophobicContact CE2-CB 4.44Å; F35-Q42 VanDerWaalsContact CE2-O 3.3Å; F35-Q42 WeakPolarHBondContact CE2-O 3.26Å; F35-Q42 HydrophobicContact CZ-CB 4.26Å; S37-Q42 PolarHBondContact O-NE2 2.86Å; A39-Q42 WeakPolarHBondContact O-CG 3.18Å; A39-Q42 PolarHBondContact O-N 3.24Å; Q42-T63 WeakPolarHBondContact O-CG2 3.36Å; Q42-K67 WeakPolarHBondContact O-CE 3.4Å; Q42-K67 PolarHBondContact O-NZ 3.01Å
43K98Very high97.3Very high116 Ų11656.5 Ų56.550%0.50430%0.302SS..  trans-116.4155.9178.4-71.3-174.5172-173.90110.8S41 T63S41-K43 VanDerWaalsContact C-N 3.3Å; S41-K43 PolarHBondContact O-N 3.31Å; K43-T63 HydrophobicContact CB-CG2 4.48Å; K43-T63 HydrophobicContact CG-CG2 4.28Å
44M98.3Very high97.3Very high9 Ų957 Ų574%0.04430%0.304CS..  trans-69.8128163.1-171.667.189.600107.9V33 R34 F35 W59 E62 T63 M66V33-M44 HydrophobicContact CB-CG 4.13Å; V33-M44 HydrophobicContact CB-SD 3.73Å; V33-M44 HydrophobicContact CG1-CG 4.19Å; V33-M44 HydrophobicContact CG1-SD 4.42Å; V33-M44 HydrophobicContact CG2-CE 4.44Å; V33-M44 HydrophobicContact CG2-SD 4.12Å; R34-M44 VanDerWaalsContact C-SD 3.52Å; F35-M44 HydrophobicContact CB-CE 4.43Å; F35-M44 HydrophobicContact CB-SD 3.92Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CB-CZ3 4.5Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.94Å; M44-E62 HydrophobicContact CB-CB 4.1Å; M44-E62 HydrophobicContact CE-CB 4.17Å; M44-E62 HydrophobicContact CG-CB 4.08Å; M44-T63 PolarHBondContact N-OG1 3.41Å; M44-M66 HydrophobicContact CE-CE 4.21Å; M44-M66 HydrophobicContact CE-CG 3.28Å; M44-M66 HydrophobicContact CE-SD 3.8Å; M44-M66 HydrophobicContact SD-CG 4.42Å
45E98.3Very high97.2Very high60 Ų6054.4 Ų54.428%0.2830%0.303SS..EExtended strand (participates in β ladder)trans-117139.3-174.5-64.9176.3159.300110.7V33 R34 R47V33-E45 VanDerWaalsContact CA-O 3.32Å; V33-E45 WeakPolarHBondContact CA-O 3.31Å; R34-E45 PolarHBondContact N-O 2.94Å; R34-E45 PolarHBondContact O-N 2.95Å; E45-R47 IonicContact OE2-CZ 3.52Å; E45-R47 IonicContact OE2-NH2 3.56Å; E45-R47 PolarHBondContact OE2-NH2 3.3Å
46P98.4Very high97.2Very high49 Ų4958.5 Ų58.532%0.31833%0.33SS..EExtended strand (participates in β ladder)trans-66.9144.7172.729.5-35000111I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.69Å; P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.14Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å
47R98Very high97.1Very high117 Ų11764.9 Ų64.944%0.44236%0.359SS..  trans-129.3-1174.6-60.2-64.8171.4-178.7-1.5113.4Q31 F32 R34 E45Q31-R47 HydrophobicContact CG-CB 4.18Å; Q31-R47 HydrophobicContact CG-CG 4.44Å; F32-R47 PolarHBondContact O-N 2.82Å; R34-R47 HydrophobicContact CB-CG 3.94Å; E45-R47 IonicContact OE2-CZ 3.52Å; E45-R47 IonicContact OE2-NH2 3.56Å; E45-R47 PolarHBondContact OE2-NH2 3.3Å
48A97.3Very high97.1Very high4 Ų465.9 Ų65.93%0.03336%0.362CS..SBendtrans-136.9145.317300000110.8T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.5Å; F32-A48 HydrophobicContact CB-CB 4.05Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.18Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 3.01Å; A48-I51 VanDerWaalsContact O-CG2 3.25Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 2.8Å
49P97.3Very high97.1Very high102 Ų10264.4 Ų64.466%0.66235%0.351SS*.G310 helixtrans-59.2-37.2-176.9-26.435000113.9I51 E52P49-I51 PolarHBondContact O-N 3.47Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 3.38Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W97.1Very high97.2Very high17 Ų1767.3 Ų67.36%0.06436%0.362CS..G310 helixtrans-71.2-13.2-175.153.2-106000114.6V27 F32 A48 Q53 Y170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CG2-CH2 3.89Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; F32-W50 HydrophobicContact CB-CH2 3.12Å; F32-W50 HydrophobicContact CB-CZ2 3.32Å; F32-W50 HydrophobicContact CB-CZ3 3.94Å; F32-W50 AromaticContact CD1-CH2 3.97Å; F32-W50 HydrophobicContact CD1-CH2 3.97Å; F32-W50 AromaticContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CH2 3.75Å; F32-W50 HydrophobicContact CD2-CZ3 4.02Å; F32-W50 AromaticContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CH2 3.37Å; F32-W50 HydrophobicContact CG-CZ2 4.05Å; F32-W50 HydrophobicContact CG-CZ3 4.1Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.18Å; A48-W50 HydrophobicContact CB-CG 4.39Å; A48-W50 HydrophobicContact CB-CZ2 4.01Å; A48-W50 PolarHBondContact O-N 3.01Å; W50-Q53 WeakPolarHBondContact O-CG 3.21Å; W50-Q53 PolarHBondContact O-NE2 3.16Å; W50-Y170 HydrophobicContact CE3-CD1 4.41Å; W50-Y170 HydrophobicContact CE3-CG 4.49Å; W50-Y170 HydrophobicContact CH2-CD2 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.18Å; W50-Y170 AromaticContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD2 4.23Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; W50-N173 HydrophobicContact CB-CB 4.41Å; W50-T177 VanDerWaalsContact CD1-OG1 3.32Å; W50-L178 HydrophobicContact CD2-CD1 4.37Å; W50-L178 HydrophobicContact CH2-CD1 4.32Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.06Å; W50-L178 HydrophobicContact CZ2-CG 4.34Å
51I98Very high97.3Very high0 Ų065.5 Ų65.50%033%0.334CS..G310 helixtrans-89.7-18.8172.8-16073.1000111.7F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.4Å; F32-I51 HydrophobicContact CD2-CD1 3.98Å; F32-I51 HydrophobicContact CD2-CG1 4.03Å; F32-I51 HydrophobicContact CE2-CD1 4.29Å; F32-I51 VanDerWaalsContact O-CG2 3.31Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.38Å; P46-I51 HydrophobicContact CB-CG2 3.69Å; A48-I51 VanDerWaalsContact O-CG2 3.25Å; A48-I51 WeakPolarHBondContact O-CG2 3.43Å; A48-I51 PolarHBondContact O-N 2.8Å; P49-I51 PolarHBondContact O-N 3.47Å; I51-Q53 PolarHBondContact O-N 2.83Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.61Å; I51-E54 HydrophobicContact CG1-CG 3.97Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.38Å; I51-E54 WeakPolarHBondContact O-CG 3.37Å; I51-E54 PolarHBondContact O-N 3.46Å; I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.82Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.81Å; I51-W59 HydrophobicContact CG2-CZ2 4.19Å; I51-W59 WeakPolarHBondContact O-CZ2 3.33Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.28Å
52E97.1Very high97.6Very high124 Ų12464.2 Ų64.258%0.57932%0.322SS*.THydrogen-bonded Turntrans-63.6-23.9-176.4-64.9-178.1-174.600113.4P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.83Å; P46-E52 HydrophobicContact CG-CG 4.14Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 3.38Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 2.73Å
53Q96Very high97.7Very high122 Ų12260.9 Ų60.957%0.5731%0.307SS*.THydrogen-bonded Turntrans-72-9.217565.2177.5-1.200114.2W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.21Å; W50-Q53 PolarHBondContact O-NE2 3.16Å; I51-Q53 PolarHBondContact O-N 2.83Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 2.9Å; Q53-N173 PolarHBondContact NE2-OD1 2.97Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.14Å
54E97.4Very high97.8Very high11 Ų1162.7 Ų62.75%0.05131%0.31CS..SBendtrans-63136.9173.1-68.9-64.3163.100111I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.61Å; I51-E54 HydrophobicContact CG1-CG 3.97Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.38Å; I51-E54 WeakPolarHBondContact O-CG 3.37Å; I51-E54 PolarHBondContact O-N 3.46Å; E52-E54 PolarHBondContact O-N 2.73Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.17Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 3.82Å; E54-Y58 HydrophobicContact CG-CD2 4.37Å; E54-Y58 HydrophobicContact CG-CE1 4.06Å; E54-Y58 HydrophobicContact CG-CG 4Å; E54-W59 HydrophobicContact CB-CZ2 4.34Å; E54-W59 PolarHBondContact O-NE1 3.37Å; E54-R169 VanDerWaalsContact CD-NH1 3.29Å; E54-R169 IonicContact OE1-CZ 3.3Å; E54-R169 IonicContact OE1-NE 2.78Å; E54-R169 PolarHBondContact OE1-NE 3.01Å; E54-R169 IonicContact OE1-NH1 3.53Å; E54-R169 PolarHBondContact OE1-NH1 2.93Å; E54-R169 IonicContact OE1-NH2 3.05Å; E54-R169 PolarHBondContact OE1-NH2 2.89Å; E54-R169 IonicContact OE2-CZ 3.58Å; E54-R169 IonicContact OE2-NH1 3.55Å; E54-R169 PolarHBondContact OE2-NH1 2.98Å; E54-R169 IonicContact OE2-NH2 3.33Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å
55G97.3Very high97.7Very high28 Ų2864.4 Ų64.429%0.28932%0.32SS..  trans-69167.4-177.500000113.7E57 Y58 W59G55-E57 PolarHBondContact O-N 3Å; G55-Y58 WeakPolarHBondContact O-CB 3.4Å; G55-Y58 PolarHBondContact O-N 2.87Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.85Å
56P97.6Very high97.7Very high88 Ų8861.7 Ų61.757%0.57131%0.307SS*.Hα-helixtrans-58.1-32.8179.824.7-33.9000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.95Å; P56-W59 PolarHBondContact O-N 3.44Å; P56-D60 WeakPolarHBondContact O-CB 3.36Å; P56-D60 PolarHBondContact O-N 3.32Å
57E97.9Very high97.7Very high148 Ų14863.4 Ų63.469%0.69231%0.31SS*.Hα-helixtrans-63.4-34.8178.6-59.198.3171.800112.6G55 Q61G55-E57 PolarHBondContact O-N 3Å; E57-Q61 WeakPolarHBondContact O-CB 3.38Å; E57-Q61 PolarHBondContact O-N 2.99Å
58Y97.8Very high97.7Very high33 Ų3360.5 Ų60.513%0.12931%0.31CS..Hα-helixtrans-62.7-52.7175.3172.9-93.6000110.3I51 E54 G55 P56 D60 Q61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.27Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CD1 3.51Å; E54-Y58 HydrophobicContact CB-CE1 4.17Å; E54-Y58 HydrophobicContact CB-CG 3.76Å; E54-Y58 HydrophobicContact CG-CD1 3.82Å; E54-Y58 HydrophobicContact CG-CD2 4.37Å; E54-Y58 HydrophobicContact CG-CE1 4.06Å; E54-Y58 HydrophobicContact CG-CG 4Å; G55-Y58 WeakPolarHBondContact O-CB 3.4Å; G55-Y58 PolarHBondContact O-N 2.87Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.28Å; P56-Y58 PolarHBondContact O-N 2.95Å; Y58-D60 PolarHBondContact O-N 3.26Å; Y58-Q61 PolarHBondContact O-N 2.94Å; Y58-E62 HydrophobicContact CD1-CG 4.44Å; Y58-E62 HydrophobicContact CD2-CG 4.3Å; Y58-E62 HydrophobicContact CE1-CG 4.07Å; Y58-E62 HydrophobicContact CE2-CG 3.9Å; Y58-E62 WeakPolarHBondContact O-CB 3.47Å; Y58-E62 WeakPolarHBondContact O-CG 3.3Å; Y58-E62 PolarHBondContact O-N 2.62Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.34Å; Y58-Y170 PolarHBondContact OH-OH 3.5Å
59W98.4Very high97.7Very high40 Ų4062.6 Ų62.615%0.15232%0.319CS..Hα-helixtrans-63.8-39.4-177.9-64.4112.4000112.8V33 M44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.04Å; V33-W59 HydrophobicContact CG1-CZ3 3.87Å; M44-W59 HydrophobicContact CB-CE3 4.23Å; M44-W59 HydrophobicContact CB-CZ3 4.5Å; M44-W59 HydrophobicContact CG-CE3 4.12Å; M44-W59 HydrophobicContact CG-CZ3 3.94Å; P46-W59 HydrophobicContact CB-CH2 3.65Å; P46-W59 HydrophobicContact CB-CZ2 3.98Å; P46-W59 HydrophobicContact CG-CH2 4.31Å; P46-W59 HydrophobicContact CG-CZ2 4.46Å; I51-W59 HydrophobicContact CB-CH2 4.42Å; I51-W59 HydrophobicContact CG1-CH2 3.82Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.81Å; I51-W59 HydrophobicContact CG2-CZ2 4.19Å; I51-W59 WeakPolarHBondContact O-CZ2 3.33Å; E54-W59 HydrophobicContact CB-CZ2 4.34Å; E54-W59 PolarHBondContact O-NE1 3.37Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.85Å; P56-W59 PolarHBondContact O-N 3.44Å; W59-T63 WeakPolarHBondContact O-CB 3.4Å; W59-T63 PolarHBondContact O-N 3.35Å; W59-T63 PolarHBondContact O-OG1 3.42Å
60D98.3Very high97.7Very high91 Ų9158.4 Ų58.449%0.48729%0.293SS..Hα-helixtrans-68.4-39.3176.3-76.8-17.6000111.8P56 Y58 R64P56-D60 WeakPolarHBondContact O-CB 3.36Å; P56-D60 PolarHBondContact O-N 3.32Å; Y58-D60 PolarHBondContact O-N 3.26Å; D60-R64 WeakPolarHBondContact O-CB 3.2Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.49Å; D60-R64 PolarHBondContact O-N 3.24Å; D60-R64 PolarHBondContact O-NE 3.14Å
61Q97.9Very high97.8Very high77 Ų7762.9 Ų62.936%0.3631%0.314SS..Hα-helixtrans-66.3-48.5175.7-174.560.550.900111.5E57 Y58 T63 R64 N65E57-Q61 WeakPolarHBondContact O-CB 3.38Å; E57-Q61 PolarHBondContact O-N 2.99Å; Y58-Q61 PolarHBondContact O-N 2.94Å; Q61-T63 PolarHBondContact O-N 3.11Å; Q61-R64 PolarHBondContact O-N 3.49Å; Q61-N65 PolarHBondContact NE2-OD1 3.18Å; Q61-N65 WeakPolarHBondContact O-CB 3.5Å; Q61-N65 PolarHBondContact O-N 2.81Å; Q61-N65 PolarHBondContact O-ND2 2.96Å; Q61-N65 PolarHBondContact O-OD1 2.82Å
62E98Very high97.8Very high30 Ų3066.4 Ų66.414%0.1434%0.336CS..Hα-helixtrans-65.2-39.6179.9-70.7-50.6116.400111.8M44 Y58 R64 N65 M66M44-E62 HydrophobicContact CB-CB 4.1Å; M44-E62 HydrophobicContact CE-CB 4.17Å; M44-E62 HydrophobicContact CG-CB 4.08Å; Y58-E62 HydrophobicContact CD1-CG 4.44Å; Y58-E62 HydrophobicContact CD2-CG 4.3Å; Y58-E62 HydrophobicContact CE1-CG 4.07Å; Y58-E62 HydrophobicContact CE2-CG 3.9Å; Y58-E62 WeakPolarHBondContact O-CB 3.47Å; Y58-E62 WeakPolarHBondContact O-CG 3.3Å; Y58-E62 PolarHBondContact O-N 2.62Å; E62-R64 PolarHBondContact O-N 2.81Å; E62-N65 PolarHBondContact O-N 3.44Å; E62-N65 PolarHBondContact OE1-ND2 2.97Å; E62-M66 WeakPolarHBondContact O-CG 3.5Å; E62-M66 PolarHBondContact O-N 3.35Å
63T98.6Very high97.8Very high12 Ų1260.6 Ų60.67%0.07431%0.309CS..Hα-helixtrans-60.3-45.4173.3-63.90000111.7Q42 K43 M44 W59 Q61 M66 K67Q42-T63 WeakPolarHBondContact O-CG2 3.36Å; K43-T63 HydrophobicContact CB-CG2 4.48Å; K43-T63 HydrophobicContact CG-CG2 4.28Å; M44-T63 PolarHBondContact N-OG1 3.41Å; W59-T63 WeakPolarHBondContact O-CB 3.4Å; W59-T63 PolarHBondContact O-N 3.35Å; W59-T63 PolarHBondContact O-OG1 3.42Å; Q61-T63 PolarHBondContact O-N 3.11Å; T63-M66 PolarHBondContact O-N 2.87Å; T63-K67 HydrophobicContact CG2-CD 4.34Å; T63-K67 WeakPolarHBondContact O-CG 3.27Å; T63-K67 PolarHBondContact O-N 2.88Å
64R98.4Very high97.8Very high154 Ų15459.9 Ų59.958%0.58130%0.301SS*.Hα-helixtrans-63.3-42.2176.6-76.5-175.2-65.3165.2-0.1111.6D60 Q61 E62 M66 K67 A68D60-R64 WeakPolarHBondContact O-CB 3.2Å; D60-R64 VanDerWaalsContact O-CG 3.28Å; D60-R64 WeakPolarHBondContact O-CG 3.49Å; D60-R64 PolarHBondContact O-N 3.24Å; D60-R64 PolarHBondContact O-NE 3.14Å; Q61-R64 PolarHBondContact O-N 3.49Å; E62-R64 PolarHBondContact O-N 2.81Å; R64-M66 PolarHBondContact O-N 3.32Å; R64-K67 PolarHBondContact O-N 2.9Å; R64-A68 WeakPolarHBondContact O-CB 3.39Å; R64-A68 PolarHBondContact O-N 2.75Å
65N97.4Very high97.8Very high46 Ų4662.2 Ų62.225%0.24632%0.322CS..Hα-helixtrans-59.6-44.7177.1-69.3-17.3000111.5Q61 E62 A68 H69Q61-N65 PolarHBondContact NE2-OD1 3.18Å; Q61-N65 WeakPolarHBondContact O-CB 3.5Å; Q61-N65 PolarHBondContact O-N 2.81Å; Q61-N65 PolarHBondContact O-ND2 2.96Å; Q61-N65 PolarHBondContact O-OD1 2.82Å; E62-N65 PolarHBondContact O-N 3.44Å; E62-N65 PolarHBondContact OE1-ND2 2.97Å; N65-A68 PolarHBondContact O-N 3.37Å; N65-H69 PolarHBondContact O-N 2.91Å; N65-H69 PolarHBondContact O-ND1 3.49Å
66M98.3Very high97.9Very high2 Ų263.9 Ų63.91%0.0132%0.324CS..Hα-helixtrans-69-39.5179.8-67.4-52.6103.500112.5F8 F21 A23 F35 M44 E62 T63 R64 A68 H69 S70F8-M66 HydrophobicContact CE1-CE 4.31Å; F8-M66 HydrophobicContact CE1-SD 3.89Å; F8-M66 HydrophobicContact CZ-CE 3.8Å; F8-M66 HydrophobicContact CZ-SD 3.88Å; F21-M66 HydrophobicContact CE1-CB 4.24Å; F21-M66 HydrophobicContact CE1-SD 4.12Å; F21-M66 HydrophobicContact CZ-SD 4.24Å; A23-M66 HydrophobicContact CB-SD 3.56Å; A23-M66 VanDerWaalsContact CB-SD 3.56Å; F35-M66 HydrophobicContact CB-CB 4.1Å; F35-M66 HydrophobicContact CB-CG 3.87Å; F35-M66 HydrophobicContact CD1-CB 3.91Å; F35-M66 HydrophobicContact CD2-CB 3.55Å; F35-M66 HydrophobicContact CD2-CG 4.1Å; F35-M66 HydrophobicContact CE1-CB 4.21Å; F35-M66 HydrophobicContact CE2-CB 3.86Å; F35-M66 HydrophobicContact CG-CB 3.58Å; F35-M66 HydrophobicContact CG-CG 3.94Å; F35-M66 HydrophobicContact CZ-CB 4.19Å; M44-M66 HydrophobicContact CE-CE 4.21Å; M44-M66 HydrophobicContact CE-CG 3.28Å; M44-M66 HydrophobicContact CE-SD 3.8Å; M44-M66 HydrophobicContact SD-CG 4.42Å; E62-M66 WeakPolarHBondContact O-CG 3.5Å; E62-M66 PolarHBondContact O-N 3.35Å; T63-M66 PolarHBondContact O-N 2.87Å; R64-M66 PolarHBondContact O-N 3.32Å; M66-A68 VanDerWaalsContact C-N 3.34Å; M66-A68 PolarHBondContact O-N 2.89Å; M66-H69 PolarHBondContact O-N 2.79Å; M66-S70 WeakPolarHBondContact O-CB 3.29Å; M66-S70 PolarHBondContact O-N 2.75Å
67K98.2Very high97.9Very high86 Ų8660.1 Ų60.137%0.37430%0.299SS..Hα-helixtrans-61.2-42.8173.4-75.4-178.3177.4179.80111.9F35 Q42 T63 R64 S70 Q71F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 3.9Å; Q42-K67 WeakPolarHBondContact O-CE 3.4Å; Q42-K67 PolarHBondContact O-NZ 3.01Å; T63-K67 HydrophobicContact CG2-CD 4.34Å; T63-K67 WeakPolarHBondContact O-CG 3.27Å; T63-K67 PolarHBondContact O-N 2.88Å; R64-K67 PolarHBondContact O-N 2.9Å; K67-S70 PolarHBondContact O-N 2.74Å; K67-Q71 WeakPolarHBondContact O-CG 3.47Å; K67-Q71 PolarHBondContact O-N 3Å
68A98.1Very high97.8Very high55 Ų5554.7 Ų54.746%0.45528%0.284SS..Hα-helixtrans-64.7-41.4176.200000112.3R64 N65 M66 Q71 T72R64-A68 WeakPolarHBondContact O-CB 3.39Å; R64-A68 PolarHBondContact O-N 2.75Å; N65-A68 PolarHBondContact O-N 3.37Å; M66-A68 VanDerWaalsContact C-N 3.34Å; M66-A68 PolarHBondContact O-N 2.89Å; A68-Q71 PolarHBondContact O-N 2.7Å; A68-T72 PolarHBondContact O-N 3.42Å; A68-T72 PolarHBondContact O-OG1 2.79Å
69H97.4Very high97.8Very high48 Ų4855.9 Ų55.922%0.22229%0.294CS..Hα-helixtrans-64-42.9174.9-82.284.6000112.1F8 F21 N65 M66 Q71 T72 D73F8-H69 HydrophobicContact CE2-CB 4.44Å; F8-H69 AromaticContact CE2-CD2 3.72Å; F21-H69 HydrophobicContact CE2-CB 4.16Å; F21-H69 HydrophobicContact CZ-CB 4Å; N65-H69 PolarHBondContact O-N 2.91Å; N65-H69 PolarHBondContact O-ND1 3.49Å; M66-H69 PolarHBondContact O-N 2.79Å; H69-Q71 VanDerWaalsContact C-N 3.3Å; H69-Q71 PolarHBondContact O-N 3.23Å; H69-T72 WeakPolarHBondContact O-CA 3.36Å; H69-T72 WeakPolarHBondContact O-CB 3.34Å; H69-T72 PolarHBondContact O-N 3.26Å; H69-D73 PolarHBondContact O-N 3.41Å
70S97.5Very high97.8Very high15 Ų1554.5 Ų54.511%0.10529%0.29CS..Hα-helixtrans-56.4-41.9175.7171.80000112.6F21 M66 K67 R74F21-S70 WeakPolarHBondContact CB-OG 3.32Å; M66-S70 WeakPolarHBondContact O-CB 3.29Å; M66-S70 PolarHBondContact O-N 2.75Å; K67-S70 PolarHBondContact O-N 2.74Å; S70-R74 WeakPolarHBondContact O-CB 3.44Å; S70-R74 PolarHBondContact O-N 3.17Å
71Q97.8Very high97.7Very high110 Ų11053.6 Ų53.651%0.51428%0.28SS..Hα-helixtrans-69-36.8175.2-62.9-54.2-44.200112.6K67 A68 H69 R74 A75K67-Q71 WeakPolarHBondContact O-CG 3.47Å; K67-Q71 PolarHBondContact O-N 3Å; A68-Q71 PolarHBondContact O-N 2.7Å; H69-Q71 VanDerWaalsContact C-N 3.3Å; H69-Q71 PolarHBondContact O-N 3.23Å; Q71-R74 PolarHBondContact O-N 2.99Å; Q71-A75 PolarHBondContact O-N 3.18Å; Q71-A75 VanDerWaalsContact O-N 3.16Å
72T97.8Very high97.7Very high74 Ų7452 Ų5245%0.45428%0.284SS..Hα-helixtrans-63.5-46.9175.9-57.80000110.8A68 H69 R74 A75 N76A68-T72 PolarHBondContact O-N 3.42Å; A68-T72 PolarHBondContact O-OG1 2.79Å; H69-T72 WeakPolarHBondContact O-CA 3.36Å; H69-T72 WeakPolarHBondContact O-CB 3.34Å; H69-T72 PolarHBondContact O-N 3.26Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.18Å; T72-A75 PolarHBondContact O-N 3.26Å; T72-A75 VanDerWaalsContact O-N 3.17Å; T72-N76 PolarHBondContact O-N 3.27Å; T72-N76 PolarHBondContact O-ND2 3.11Å
73D97.1Very high97.7Very high3 Ų353 Ų532%0.01629%0.287CS..Hα-helixtrans-66.5-35.5179.2-82.712.2000112.4S10 H69 A75 N76 L77S10-D73 WeakPolarHBondContact OG-CB 3.45Å; S10-D73 PolarHBondContact OG-OD2 3.28Å; H69-D73 PolarHBondContact O-N 3.41Å; D73-A75 VanDerWaalsContact C-N 3.34Å; D73-A75 PolarHBondContact O-N 3.2Å; D73-N76 PolarHBondContact O-N 2.97Å; D73-L77 WeakPolarHBondContact O-CG 3.36Å; D73-L77 PolarHBondContact O-N 3.25Å
74R97.1Very high97.6Very high106 Ų10655.7 Ų55.740%0.430%0.296SS..Hα-helixtrans-56.9-47.4170.5174.2-171.8168.6162.814.5111.5E18 P19 S70 Q71 T72 N76 L77 G78E18-R74 IonicContact OE1-CZ 3.3Å; E18-R74 IonicContact OE1-NE 3.67Å; E18-R74 IonicContact OE1-NH1 3.8Å; E18-R74 PolarHBondContact OE1-NH1 3.42Å; E18-R74 VanDerWaalsContact OE1-NH1 3.13Å; E18-R74 IonicContact OE1-NH2 2.77Å; E18-R74 PolarHBondContact OE1-NH2 2.62Å; E18-R74 WeakPolarHBondContact OE2-CD 3.43Å; E18-R74 IonicContact OE2-CZ 3.66Å; E18-R74 IonicContact OE2-NE 2.71Å; E18-R74 PolarHBondContact OE2-NE 2.87Å; E18-R74 IonicContact OE2-NH1 2.71Å; E18-R74 PolarHBondContact OE2-NH1 3.27Å; E18-R74 IonicContact OE2-NH2 3.53Å; E18-R74 PolarHBondContact OE2-NH2 2.94Å; P19-R74 HydrophobicContact CG-CB 4.38Å; P19-R74 HydrophobicContact CG-CG 4.21Å; S70-R74 WeakPolarHBondContact O-CB 3.44Å; S70-R74 PolarHBondContact O-N 3.17Å; Q71-R74 PolarHBondContact O-N 2.99Å; T72-R74 VanDerWaalsContact C-N 3.34Å; T72-R74 PolarHBondContact O-N 3.18Å; R74-N76 VanDerWaalsContact C-N 3.35Å; R74-L77 PolarHBondContact O-N 3.09Å; R74-G78 PolarHBondContact O-N 3.13Å
75A97.7Very high97.6Very high60 Ų6055.6 Ų55.650%0.49631%0.307SS..Hα-helixtrans-67.2-37.4177.200000112Q71 T72 D73 G78 T79Q71-A75 PolarHBondContact O-N 3.18Å; Q71-A75 VanDerWaalsContact O-N 3.16Å; T72-A75 PolarHBondContact O-N 3.26Å; T72-A75 VanDerWaalsContact O-N 3.17Å; D73-A75 VanDerWaalsContact C-N 3.34Å; D73-A75 PolarHBondContact O-N 3.2Å; A75-G78 PolarHBondContact O-N 2.98Å; A75-T79 PolarHBondContact O-N 2.92Å; A75-T79 PolarHBondContact O-OG1 2.84Å
76N97.9Very high97.5Very high63 Ų6356.4 Ų56.434%0.33731%0.309SS..Hα-helixtrans-65.7-38.6177.1-69.8-22.1000112.1T72 D73 R74 G78 T79 L80 I94T72-N76 PolarHBondContact O-N 3.27Å; T72-N76 PolarHBondContact O-ND2 3.11Å; D73-N76 PolarHBondContact O-N 2.97Å; R74-N76 VanDerWaalsContact C-N 3.35Å; N76-G78 VanDerWaalsContact C-N 3.3Å; N76-G78 PolarHBondContact O-N 3.25Å; N76-T79 WeakPolarHBondContact O-CB 3.2Å; N76-T79 PolarHBondContact O-N 2.67Å; N76-T79 VanDerWaalsContact O-N 3.1Å; N76-L80 WeakPolarHBondContact O-CB 3.41Å; N76-L80 WeakPolarHBondContact O-CG 3.47Å; N76-L80 PolarHBondContact O-N 2.97Å; N76-I94 HydrophobicContact CB-CD1 3.64Å
77L97.9Very high97.4Very high9 Ų959.8 Ų59.85%0.04733%0.333CS..Hα-helixtrans-57.7-43.8175.2-80.7161.9000111.3P19 D73 R74 R81 H92 I94 Y117P19-L77 HydrophobicContact CB-CD1 3.54Å; P19-L77 HydrophobicContact CG-CD1 3.66Å; D73-L77 WeakPolarHBondContact O-CG 3.36Å; D73-L77 PolarHBondContact O-N 3.25Å; R74-L77 PolarHBondContact O-N 3.09Å; L77-R81 WeakPolarHBondContact O-CB 3.11Å; L77-R81 PolarHBondContact O-N 3.31Å; L77-R81 VanDerWaalsContact O-N 3.07Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; L77-I94 HydrophobicContact CB-CD1 4.47Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.06Å; L77-Y117 HydrophobicContact CD2-CE2 4.33Å
78G96Very high97.1Very high35 Ų3561.8 Ų61.836%0.36134%0.344SS..Hα-helixtrans-65.1-38.9174.300000113.2R74 A75 N76 G82R74-G78 PolarHBondContact O-N 3.13Å; A75-G78 PolarHBondContact O-N 2.98Å; N76-G78 VanDerWaalsContact C-N 3.3Å; N76-G78 PolarHBondContact O-N 3.25Å; G78-G82 PolarHBondContact O-N 3.08Å
79T97.6Very high96.8Very high57 Ų5766.1 Ų66.135%0.3536%0.36SS..Hα-helixtrans-66.1-47.9177.9-59.40000111.9A75 N76 G82 Y83A75-T79 PolarHBondContact O-N 2.92Å; A75-T79 PolarHBondContact O-OG1 2.84Å; N76-T79 WeakPolarHBondContact O-CB 3.2Å; N76-T79 PolarHBondContact O-N 2.67Å; N76-T79 VanDerWaalsContact O-N 3.1Å; T79-G82 WeakPolarHBondContact O-CA 3.29Å; T79-G82 PolarHBondContact O-N 3.23Å; T79-G82 VanDerWaalsContact O-N 3.15Å; T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.45Å; T79-Y83 HydrophobicContact CG2-CE1 3.75Å; T79-Y83 HydrophobicContact CG2-CE2 3.85Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.46Å; T79-Y83 PolarHBondContact O-N 3.45Å
80L98Very high96.6Very high11 Ų1164.8 Ų64.86%0.05836%0.359CS..Hα-helixtrans-64.3-43.8-179.6-69.9173.7000111.2N76 G82 Y83 Y84 I94 Y117 Y122N76-L80 WeakPolarHBondContact O-CB 3.41Å; N76-L80 WeakPolarHBondContact O-CG 3.47Å; N76-L80 PolarHBondContact O-N 2.97Å; L80-G82 PolarHBondContact O-N 2.79Å; L80-Y83 HydrophobicContact CD2-CD2 4.15Å; L80-Y83 PolarHBondContact O-N 3.38Å; L80-Y84 HydrophobicContact CD2-CE2 4.41Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.18Å; L80-Y84 PolarHBondContact O-N 3.38Å; L80-I94 HydrophobicContact CD1-CD1 3.54Å; L80-I94 HydrophobicContact CD1-CG1 3.63Å; L80-Y117 HydrophobicContact CB-CD1 4.49Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.11Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CD2 3.47Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.47Å; L80-Y117 HydrophobicContact CD1-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CG 3.95Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; L80-Y122 HydrophobicContact CD2-CD2 4.32Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.57Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å
81R96.9Very high96.6Very high73 Ų7367.7 Ų67.728%0.27538%0.379SS..Hα-helixtrans-52.4-42.1172.9-173-172.167.1-179.110.4111.7L77 N85 Q86 E88L77-R81 WeakPolarHBondContact O-CB 3.11Å; L77-R81 PolarHBondContact O-N 3.31Å; L77-R81 VanDerWaalsContact O-N 3.07Å; R81-N85 PolarHBondContact O-N 2.88Å; R81-N85 VanDerWaalsContact O-N 3.08Å; R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.25Å; R81-Q86 PolarHBondContact O-N 3.37Å; R81-E88 IonicContact CZ-OE1 3.2Å; R81-E88 IonicContact NH1-OE1 3.43Å; R81-E88 PolarHBondContact NH1-OE1 3.03Å; R81-E88 IonicContact NH2-OE1 3.53Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å
82G97.1Very high96.6Very high44 Ų4463.3 Ų63.345%0.45436%0.358SS..Hα-helixtrans-65.6-44.3174.800000113.4G78 T79 L80 Y84 N85G78-G82 PolarHBondContact O-N 3.08Å; T79-G82 WeakPolarHBondContact O-CA 3.29Å; T79-G82 PolarHBondContact O-N 3.23Å; T79-G82 VanDerWaalsContact O-N 3.15Å; L80-G82 PolarHBondContact O-N 2.79Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.38Å; G82-N85 PolarHBondContact O-N 3.05Å; G82-N85 PolarHBondContact O-OD1 2.85Å
83Y98Very high96.7Very high51 Ų5161.3 Ų61.320%0.235%0.346CS..Hα-helixtrans-61.5-34.6177.8-66.9-11.1000113.2T79 L80 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.37Å; T79-Y83 HydrophobicContact CG2-CD2 4.45Å; T79-Y83 HydrophobicContact CG2-CE1 3.75Å; T79-Y83 HydrophobicContact CG2-CE2 3.85Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.46Å; T79-Y83 PolarHBondContact O-N 3.45Å; L80-Y83 HydrophobicContact CD2-CD2 4.15Å; L80-Y83 PolarHBondContact O-N 3.38Å; Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.16Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.26Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.31Å; Y83-K145 WeakPolarHBondContact OH-CE 3.47Å; Y83-K145 PolarHBondContact OH-NZ 2.7Å
84Y97.9Very high96.8Very high68 Ų6861.5 Ų61.527%0.26735%0.347SS..THydrogen-bonded Turntrans-94.63.1-179.9-69.7-73.4000113.9L80 G82 Q86 Y117 Y122 D136 A138L80-Y84 HydrophobicContact CD2-CE2 4.41Å; L80-Y84 VanDerWaalsContact O-CD2 3.26Å; L80-Y84 WeakPolarHBondContact O-CD2 3.18Å; L80-Y84 PolarHBondContact O-N 3.38Å; G82-Y84 VanDerWaalsContact C-N 3.26Å; G82-Y84 PolarHBondContact O-N 3.38Å; Y84-Q86 VanDerWaalsContact C-N 3.25Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.44Å; Y84-Y117 HydrophobicContact CD2-CE1 3.44Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.44Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.29Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.32Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.42Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.16Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.43Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.86Å; Y84-D136 PolarHBondContact OH-OD2 3.43Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å
85N96.9Very high96.8Very high152 Ų15260.4 Ų60.481%0.81335%0.347SS*.THydrogen-bonded Turntrans52.141.1-177.2-56.4-56.6000113.3R81 G82R81-N85 PolarHBondContact O-N 2.88Å; R81-N85 VanDerWaalsContact O-N 3.08Å; G82-N85 PolarHBondContact O-N 3.05Å; G82-N85 PolarHBondContact O-OD1 2.85Å
86Q97.2Very high96.9Very high62 Ų6257.8 Ų57.829%0.2932%0.324SS..  trans-89.2153.7-176.8-70.9163.8-3800112.1R81 Y84 H92 Y117 D118R81-Q86 HydrophobicContact CG-CB 3.83Å; R81-Q86 WeakPolarHBondContact CG-O 3.25Å; R81-Q86 PolarHBondContact O-N 3.37Å; Y84-Q86 VanDerWaalsContact C-N 3.25Å; Y84-Q86 PolarHBondContact O-N 2.87Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 2.66Å; Q86-Y117 PolarHBondContact OE1-OH 3.13Å; Q86-D118 PolarHBondContact NE2-OD2 2.91Å
87S94.9Very high96.9Very high74 Ų7455.6 Ų55.652%0.51731%0.312SS..  trans-68.4153.8179.258.70000113D89 G90S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 2.9Å; S87-G90 PolarHBondContact O-N 2.66Å
88E91.3Very high97Very high128 Ų12856 Ų5660%0.59831%0.313SS*.THydrogen-bonded Turntrans-71.4-22.9177.4-54.3-153.3128.800114.1P14 R81 G90P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.21Å; R81-E88 IonicContact CZ-OE1 3.2Å; R81-E88 IonicContact NH1-OE1 3.43Å; R81-E88 PolarHBondContact NH1-OE1 3.03Å; R81-E88 IonicContact NH2-OE1 3.53Å; R81-E88 PolarHBondContact NH2-OE1 3.2Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 2.94Å
89D92.1Very high97.1Very high146 Ų14654.3 Ų54.378%0.78130%0.296SS*.THydrogen-bonded Turntrans-80.1-8.7-177.5-57.5-40.7000113.1S87S87-D89 VanDerWaalsContact C-N 3.29Å; S87-D89 PolarHBondContact O-N 2.9Å
90G93.9Very high97.1Very high20 Ų2051.6 Ų51.621%0.20628%0.279CS..  trans-78.3134.9-179.200000112.8P14 S87 E88 H92P14-G90 VanDerWaalsContact CG-O 3.29Å; P14-G90 WeakPolarHBondContact CG-O 3.42Å; S87-G90 PolarHBondContact O-N 2.66Å; E88-G90 VanDerWaalsContact C-N 3.25Å; E88-G90 PolarHBondContact O-N 2.94Å; G90-H92 PolarHBondContact O-CD2 2.88Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å
91S97.5Very high97.2Very high75 Ų7552.4 Ų52.452%0.52428%0.284SS..  trans-82.9121.8166.4175.90000109.3S12S12-S91 PolarHBondContact O-OG 2.85Å
92H98.4Very high97.3Very high18 Ų1849 Ų498%0.08327%0.271CS..  trans-120.6153.6179.1-60.9-74.6000112.4S12 L77 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 2.89Å; S12-H92 WeakPolarHBondContact OG-CA 3.32Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 3.43Å; L77-H92 HydrophobicContact CD2-CB 4.09Å; Q86-H92 PolarHBondContact NE2-CE1 2.9Å; Q86-H92 PolarHBondContact OE1-CE1 2.66Å; G90-H92 PolarHBondContact O-CD2 2.88Å; G90-H92 VanDerWaalsContact O-CD2 3.24Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.4Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.38Å; H92-D118 IonicContact CE1-OD2 3.38Å; H92-D118 IonicContact CG-OD1 3.85Å; H92-D118 IonicContact CG-OD2 2.66Å; H92-D118 IonicContact ND1-OD1 2.73Å; H92-D118 IonicContact ND1-OD2 3.05Å; H92-D118 PolarHBondContact ND1-OD2 2.99Å
93T98.8Very high97.3Very high33 Ų3347.1 Ų47.120%0.20225%0.251CS..EExtended strand (participates in β ladder)trans-125.9131-175-57.60000111.5T9 S10 V11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 4.06Å; S10-T93 CarbonylContact O-C 3.58Å; S10-T93 VanDerWaalsContact O-CA 3.3Å; S10-T93 WeakPolarHBondContact O-CA 3.48Å; V11-T93 HydrophobicContact CG2-CG2 4.2Å; T93-Q95 HydrophobicContact CG2-CG 3.92Å; T93-Y117 WeakPolarHBondContact O-CA 3.49Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.48Å; T93-D118 PolarHBondContact N-OD1 3.2Å; T93-D118 PolarHBondContact O-N 3.25Å
94I98.8Very high97.1Very high7 Ų750.7 Ų50.74%0.03628%0.281CS..EExtended strand (participates in β ladder)trans-105.1133.1162.4-63.8173.6000108.1T9 S10 N76 L77 L80 I96 A116 Y117T9-I94 WeakPolarHBondContact CA-O 3.4Å; S10-I94 PolarHBondContact N-O 2.96Å; S10-I94 PolarHBondContact O-N 2.96Å; N76-I94 HydrophobicContact CB-CD1 3.64Å; L77-I94 HydrophobicContact CB-CD1 4.47Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.78Å; L77-I94 HydrophobicContact CG-CD1 3.73Å; L77-I94 HydrophobicContact CG-CG1 4.06Å; L80-I94 HydrophobicContact CD1-CD1 3.54Å; L80-I94 HydrophobicContact CD1-CG1 3.63Å; I94-I96 HydrophobicContact CG2-CD1 4.22Å; I94-I96 HydrophobicContact CG2-CG1 4Å; I94-A116 WeakPolarHBondContact CA-O 3.4Å; I94-Y117 HydrophobicContact CG1-CD2 3.98Å; I94-Y117 HydrophobicContact CG1-CE2 4.39Å
95Q98.8Very high97Very high82 Ų8251.9 Ų51.938%0.38329%0.292SS..EExtended strand (participates in β ladder)trans-122141.1170.4-67.5169.8-8700109.6F8 T9 T93 D115 A116F8-Q95 WeakPolarHBondContact O-CA 3.41Å; T9-Q95 HydrophobicContact CG2-CG 4.21Å; T93-Q95 HydrophobicContact CG2-CG 3.92Å; Q95-D115 CarbonylContact O-C 3.5Å; Q95-D115 VanDerWaalsContact O-CA 3.29Å; Q95-D115 WeakPolarHBondContact O-CA 3.35Å; Q95-A116 HydrophobicContact CB-CB 4.3Å; Q95-A116 PolarHBondContact N-O 3.24Å; Q95-A116 PolarHBondContact O-N 2.99Å
96I98.7Very high96.9Very high5 Ų545.3 Ų45.33%0.02626%0.26CS..EExtended strand (participates in β ladder)trans-134.4132-179.6-59.9169.2000108.2F7 F8 I94 Y98 Q114 D115F7-I96 CarbonylContact C-O 3.58Å; F7-I96 WeakPolarHBondContact CA-O 3.44Å; F8-I96 HydrophobicContact CB-CB 4.16Å; F8-I96 HydrophobicContact CD2-CB 4.41Å; F8-I96 HydrophobicContact CD2-CD1 4.34Å; F8-I96 PolarHBondContact N-O 3.11Å; F8-I96 PolarHBondContact O-N 2.88Å; I94-I96 HydrophobicContact CG2-CD1 4.22Å; I94-I96 HydrophobicContact CG2-CG1 4Å; I96-Y98 HydrophobicContact CG2-CD1 4.1Å; I96-Q114 WeakPolarHBondContact CA-O 3.3Å; I96-D115 HydrophobicContact CG1-CB 4.38Å
97M98.8Very high96.9Very high18 Ų1850.7 Ų50.79%0.08928%0.278CS..EExtended strand (participates in β ladder)trans-122.3130.3167.3-172.9-77.7-70.400109.4Y6 F7 Y112 R113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.39Å; F7-M97 HydrophobicContact CD1-CB 4.06Å; F7-M97 HydrophobicContact CD1-CG 3.68Å; F7-M97 HydrophobicContact CE1-CB 4.2Å; F7-M97 HydrophobicContact CE1-CG 3.4Å; F7-M97 VanDerWaalsContact CE1-CG 3.4Å; F7-M97 HydrophobicContact CZ-CG 4.11Å; M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.04Å; M97-R113 CarbonylContact O-C 3.53Å; M97-R113 WeakPolarHBondContact O-CA 3.26Å; M97-Q114 HydrophobicContact CB-CG 4.03Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.92Å; M97-Q114 VanDerWaalsContact CE-NE2 3.28Å; M97-Q114 PolarHBondContact N-O 3.29Å; M97-Q114 PolarHBondContact O-N 3.25Å
98Y98.8Very high97.1Very high17 Ų1750.1 Ų50.17%0.06727%0.266CS..EExtended strand (participates in β ladder)trans-145.7158.9168.669.4-89.9000111.2R5 Y6 F8 I96 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.22Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 HydrophobicContact CD2-CD2 4.45Å; Y6-Y98 AromaticContact CD2-CE2 3.63Å; Y6-Y98 HydrophobicContact CD2-CE2 3.63Å; Y6-Y98 AromaticContact CD2-CZ 3.83Å; Y6-Y98 HydrophobicContact CE2-CE2 4.47Å; Y6-Y98 HydrophobicContact CG-CE1 4.44Å; Y6-Y98 HydrophobicContact CG-CE2 4.05Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 3.27Å; Y6-Y98 PolarHBondContact O-N 2.82Å; Y6-Y98 VanDerWaalsContact O-N 3.14Å; F8-Y98 HydrophobicContact CD2-CE1 4.32Å; F8-Y98 HydrophobicContact CE1-CE1 4.1Å; F8-Y98 AromaticContact CE2-CE1 3.59Å; F8-Y98 HydrophobicContact CE2-CE1 3.59Å; F8-Y98 AromaticContact CZ-CE1 3.46Å; F8-Y98 HydrophobicContact CZ-CE1 3.46Å; F8-Y98 VanDerWaalsContact CZ-CE1 3.46Å; F8-Y98 AromaticContact CZ-CZ 3.82Å; F8-Y98 VanDerWaalsContact CZ-OH 3.27Å; F8-Y98 WeakPolarHBondContact CZ-OH 3.33Å; I96-Y98 HydrophobicContact CG2-CD1 4.1Å; Y98-Y112 WeakPolarHBondContact CA-O 3.17Å; Y98-Y112 WeakPolarHBondContact CB-O 3.47Å; Y98-Y158 AromaticContact CD2-CE1 3.78Å; Y98-Y158 HydrophobicContact CD2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å
99G98.7Very high97.4Very high0 Ų049.3 Ų49.30%027%0.265CS..EExtended strand (participates in β ladder)trans160-174.3-178.800000113.2M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.01Å; G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.24Å; G99-Y112 PolarHBondContact N-O 2.82Å; G99-Y112 VanDerWaalsContact N-O 3.11Å; G99-Y112 PolarHBondContact O-N 3.17Å; G99-L159 WeakPolarHBondContact O-CD2 3.31Å
100C98.8Very high97.7Very high0 Ų046.8 Ų46.80%025%0.245CC..EExtended strand (participates in β ladder)trans-135.4149.8-174.252.60000111S3 M4 F108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.45Å; M4-C100 PolarHBondContact N-O 2.87Å; M4-C100 PolarHBondContact O-N 2.91Å; C100-F108 HydrophobicContact CB-CD2 4.42Å; C100-F108 HydrophobicContact CB-CE2 4.23Å; C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.33Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 2.77Å; C100-C163 WeakPolarHBondContact SG-CB 3.25Å; C100-C163 PolarHBondContact SG-O 2.68Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.71Å; C100-V164 HydrophobicContact CB-CG2 4.37Å
101D98.7Very high97.9Very high28 Ų2846 Ų4615%0.1524%0.237CC..EExtended strand (participates in β ladder)trans-111.5140.9171-59.3-14.3000109.1H2 S3 R5 L109 R110 Y112H2-D101 WeakPolarHBondContact O-CA 3.39Å; S3-D101 WeakPolarHBondContact CB-OD1 3.22Å; R5-D101 IonicContact CZ-OD1 2.75Å; R5-D101 IonicContact NE-OD1 2.74Å; R5-D101 PolarHBondContact NE-OD1 3.14Å; R5-D101 IonicContact NH2-OD1 2.68Å; R5-D101 PolarHBondContact NH2-OD1 2.81Å; R5-D101 IonicContact NH2-OD2 3Å; R5-D101 PolarHBondContact NH2-OD2 3Å; D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 PolarHBondContact O-N 2.84Å; D101-R110 HydrophobicContact CB-CB 4.47Å; D101-R110 PolarHBondContact N-O 2.91Å; D101-R110 PolarHBondContact O-N 2.77Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.15Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.23Å
102V98.6Very high97.9Very high1 Ų144.4 Ų44.41%0.00622%0.22CC..EExtended strand (participates in β ladder)trans-125.5146.4176.6-610000111.9S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.32Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å; H2-V102 HydrophobicContact CB-CG2 4.07Å; H2-V102 PolarHBondContact N-O 3.25Å; H2-V102 PolarHBondContact O-N 3.18Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.44Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 3.98Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.22Å
103G97.6Very high97.9Very high4 Ų444.1 Ų44.14%0.04122%0.218CC..  trans-71174.9174.800000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 2.89Å; G103-G106 WeakPolarHBondContact O-CA 3.43Å; G103-G106 PolarHBondContact O-N 3.49Å; G103-R107 PolarHBondContact N-O 3.12Å
104P94.8Very high97.9Very high127 Ų12746.6 Ų46.683%0.82523%0.227SC*.THydrogen-bonded Turntrans-58.4-26.8173.6-23.134.1000113.6G106P104-G106 PolarHBondContact O-N 3.02Å
105D94.7Very high97.9Very high93 Ų9347.1 Ų47.150%0.49723%0.23SC..THydrogen-bonded Turntrans-835.2173.967.6-12.1000113.2G103 R107G103-D105 PolarHBondContact O-N 2.89Å; D105-R107 PolarHBondContact O-N 3.19Å; D105-R107 WeakPolarHBondContact OD1-CB 3.34Å; D105-R107 PolarHBondContact OD1-N 3.35Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 VanDerWaalsContact OD2-CG 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-CZ 3.26Å; D105-R107 IonicContact OD2-NE 3.33Å; D105-R107 PolarHBondContact OD2-NE 2.99Å; D105-R107 IonicContact OD2-NH1 2.82Å
106G94.9Very high97.9Very high14 Ų1444 Ų4414%0.14422%0.218CC..  trans71.76-177.800000114.1G103 P104 R168G103-G106 WeakPolarHBondContact O-CA 3.43Å; G103-G106 PolarHBondContact O-N 3.49Å; P104-G106 PolarHBondContact O-N 3.02Å; G106-R168 PolarHBondContact O-NE 2.93Å; G106-R168 PolarHBondContact O-NH2 3.49Å
107R97.4Very high97.9Very high174 Ų17444.2 Ų44.266%0.65722%0.219SC*.  trans-77147.1179.3-66.7-174.4-171.7160.7-0.3111.5V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 WeakPolarHBondContact CA-O 3.39Å; V102-R107 WeakPolarHBondContact CB-O 3.44Å; G103-R107 PolarHBondContact N-O 3.12Å; D105-R107 PolarHBondContact O-N 3.19Å; D105-R107 WeakPolarHBondContact OD1-CB 3.34Å; D105-R107 PolarHBondContact OD1-N 3.35Å; D105-R107 WeakPolarHBondContact OD2-CD 3.3Å; D105-R107 VanDerWaalsContact OD2-CG 3.28Å; D105-R107 WeakPolarHBondContact OD2-CG 3.34Å; D105-R107 IonicContact OD2-CZ 3.26Å; D105-R107 IonicContact OD2-NE 3.33Å; D105-R107 PolarHBondContact OD2-NE 2.99Å; D105-R107 IonicContact OD2-NH1 2.82Å; R107-L109 PolarHBondContact O-N 3.23Å
108F98.4Very high97.9Very high62 Ų6246.3 Ų46.327%0.27223%0.231SC..EExtended strand (participates in β ladder)trans-55.6127.2175.6179.7-97.5000110.8C100 R110 L129 L159 E160 V164C100-F108 HydrophobicContact CB-CD2 4.42Å; C100-F108 HydrophobicContact CB-CE2 4.23Å; F108-R110 VanDerWaalsContact CE2-C 3.4Å; F108-R110 VanDerWaalsContact CE2-O 3.29Å; F108-R110 WeakPolarHBondContact CE2-O 3.31Å; F108-L129 HydrophobicContact CE1-CD1 4.14Å; F108-L129 HydrophobicContact CZ-CD1 3.73Å; F108-L159 HydrophobicContact CE2-CB 4.45Å; F108-E160 HydrophobicContact CD1-CG 4.31Å; F108-E160 HydrophobicContact CE1-CG 4.23Å; F108-E160 HydrophobicContact CE2-CG 4.42Å; F108-E160 HydrophobicContact CG-CG 4.46Å; F108-E160 HydrophobicContact CZ-CG 4.29Å; F108-V164 HydrophobicContact CB-CG2 4.07Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.39Å
109L98Very high97.8Very high111 Ų11148.3 Ų48.358%0.58126%0.256SS*.EExtended strand (participates in β ladder)trans-106.5-48.5173.1-66.7179.6000111.3D101 R107D101-L109 HydrophobicContact CB-CB 4.44Å; D101-L109 PolarHBondContact O-N 2.84Å; R107-L109 PolarHBondContact O-N 3.23Å
110R97.9Very high97.8Very high93 Ų9356 Ų5635%0.35129%0.29SS..EExtended strand (participates in β ladder)trans-156.5150.6-172.6-173.2164.6169.7146.46.6111.3C100 D101 F108 Y112 E127C100-R110 CarbonylContact C-O 3.59Å; C100-R110 WeakPolarHBondContact CA-O 3.33Å; D101-R110 HydrophobicContact CB-CB 4.47Å; D101-R110 PolarHBondContact N-O 2.91Å; D101-R110 PolarHBondContact O-N 2.77Å; F108-R110 VanDerWaalsContact CE2-C 3.4Å; F108-R110 VanDerWaalsContact CE2-O 3.29Å; F108-R110 WeakPolarHBondContact CE2-O 3.31Å; R110-Y112 HydrophobicContact CB-CE2 4.23Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.34Å; R110-Y112 HydrophobicContact CG-CE1 4.15Å; R110-Y112 HydrophobicContact CG-CE2 3.87Å; R110-Y112 VanDerWaalsContact NE-CE1 3.25Å; R110-Y112 PolarHBondContact NE-OH 2.85Å; R110-E127 IonicContact CZ-OE1 2.9Å; R110-E127 IonicContact NH1-OE1 3.38Å; R110-E127 PolarHBondContact NH1-OE1 2.8Å; R110-E127 IonicContact NH1-OE2 3.17Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 2.73Å; R110-E127 PolarHBondContact NH2-OE1 2.87Å
111G98.3Very high97.8Very high5 Ų562.2 Ų62.25%0.05232%0.323CS..EExtended strand (participates in β ladder)trans-127.5151.717700000110.4G99G99-G111 CarbonylContact O-C 3.57Å; G99-G111 WeakPolarHBondContact O-CA 3.24Å
112Y98.5Very high97.8Very high41 Ų4161.4 Ų61.416%0.16132%0.318CS..EExtended strand (participates in β ladder)trans-132.5141.3-176.5-53.4-95.6000109.9M97 Y98 G99 D101 R110M97-Y112 HydrophobicContact CE-CD1 4.12Å; M97-Y112 HydrophobicContact CE-CG 4.04Å; Y98-Y112 WeakPolarHBondContact CA-O 3.17Å; Y98-Y112 WeakPolarHBondContact CB-O 3.47Å; G99-Y112 PolarHBondContact N-O 2.82Å; G99-Y112 VanDerWaalsContact N-O 3.11Å; G99-Y112 PolarHBondContact O-N 3.17Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.15Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.3Å; D101-Y112 PolarHBondContact OD2-OH 3.23Å; R110-Y112 HydrophobicContact CB-CE2 4.23Å; R110-Y112 VanDerWaalsContact CD-OH 3.23Å; R110-Y112 WeakPolarHBondContact CD-OH 3.34Å; R110-Y112 HydrophobicContact CG-CE1 4.15Å; R110-Y112 HydrophobicContact CG-CE2 3.87Å; R110-Y112 VanDerWaalsContact NE-CE1 3.25Å; R110-Y112 PolarHBondContact NE-OH 2.85Å
113R98.3Very high97.9Very high12 Ų1261.6 Ų61.65%0.04532%0.318CS..EExtended strand (participates in β ladder)trans-151.6111.3160.3171.161.4-171.1-149.43.8107.2M97 D115 A124 L125 W132M97-R113 CarbonylContact O-C 3.53Å; M97-R113 WeakPolarHBondContact O-CA 3.26Å; R113-D115 IonicContact CZ-OD1 3.89Å; R113-D115 VanDerWaalsContact CZ-OD1 3.26Å; R113-D115 IonicContact CZ-OD2 3.05Å; R113-D115 IonicContact NE-OD1 3.74Å; R113-D115 PolarHBondContact NE-OD1 3.48Å; R113-D115 IonicContact NE-OD2 2.72Å; R113-D115 IonicContact NH2-OD1 3.64Å; R113-D115 PolarHBondContact NH2-OD1 2.88Å; R113-D115 VanDerWaalsContact NH2-OD1 3.17Å; R113-D115 IonicContact NH2-OD2 3.03Å; R113-D115 PolarHBondContact NH2-OD2 3.34Å; R113-A124 WeakPolarHBondContact O-CA 3.16Å; R113-L125 HydrophobicContact CB-CB 3.93Å; R113-L125 HydrophobicContact CB-CD2 4.24Å; R113-L125 PolarHBondContact O-N 3.05Å; R113-W132 HydrophobicContact CG-CH2 4.06Å; R113-W132 HydrophobicContact CG-CZ3 4.08Å
114Q98.4Very high97.9Very high84 Ų8462.8 Ų62.839%0.39333%0.328SS..EExtended strand (participates in β ladder)trans-139.4139.2179.165.8-165.430.800110.4I96 M97 I123 A124I96-Q114 WeakPolarHBondContact CA-O 3.3Å; M97-Q114 HydrophobicContact CB-CG 4.03Å; M97-Q114 VanDerWaalsContact CE-CD 3.43Å; M97-Q114 HydrophobicContact CE-CG 3.92Å; M97-Q114 VanDerWaalsContact CE-NE2 3.28Å; M97-Q114 PolarHBondContact N-O 3.29Å; M97-Q114 PolarHBondContact O-N 3.25Å; Q114-I123 WeakPolarHBondContact CA-O 3.32Å; Q114-A124 HydrophobicContact CB-CB 3.95Å
115D98.7Very high98.1Very high18 Ų1857.4 Ų57.410%0.09629%0.292CS..EExtended strand (participates in β ladder)trans-122.7140.8-176.4-58.321.9000107.5Q95 I96 R113 Y122 I123Q95-D115 CarbonylContact O-C 3.5Å; Q95-D115 VanDerWaalsContact O-CA 3.29Å; Q95-D115 WeakPolarHBondContact O-CA 3.35Å; I96-D115 HydrophobicContact CG1-CB 4.38Å; R113-D115 IonicContact CZ-OD1 3.89Å; R113-D115 VanDerWaalsContact CZ-OD1 3.26Å; R113-D115 IonicContact CZ-OD2 3.05Å; R113-D115 IonicContact NE-OD1 3.74Å; R113-D115 PolarHBondContact NE-OD1 3.48Å; R113-D115 IonicContact NE-OD2 2.72Å; R113-D115 IonicContact NH2-OD1 3.64Å; R113-D115 PolarHBondContact NH2-OD1 2.88Å; R113-D115 VanDerWaalsContact NH2-OD1 3.17Å; R113-D115 IonicContact NH2-OD2 3.03Å; R113-D115 PolarHBondContact NH2-OD2 3.34Å; D115-Y122 WeakPolarHBondContact O-CA 3.35Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.3Å; D115-Y122 PolarHBondContact O-N 2.61Å; D115-I123 HydrophobicContact CB-CG2 4.12Å; D115-I123 PolarHBondContact N-O 2.91Å; D115-I123 PolarHBondContact O-N 3.17Å
116A98.9Very high98.3Very high16 Ų1655.2 Ų55.213%0.13228%0.281CS..EExtended strand (participates in β ladder)trans-127.4148.7177.700000110.4I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.4Å; Q95-A116 HydrophobicContact CB-CB 4.3Å; Q95-A116 PolarHBondContact N-O 3.24Å; Q95-A116 PolarHBondContact O-N 2.99Å; A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.38Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.35Å
117Y98.8Very high98.4Very high11 Ų1161 Ų614%0.04330%0.304CS..EExtended strand (participates in β ladder)trans-127.2126.8177.9-173.4-121.1000110.2L77 L80 Y84 Q86 H92 T93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.33Å; L80-Y117 HydrophobicContact CB-CD1 4.49Å; L80-Y117 HydrophobicContact CB-CD2 4.19Å; L80-Y117 HydrophobicContact CB-CE1 4.11Å; L80-Y117 HydrophobicContact CB-CE2 3.81Å; L80-Y117 HydrophobicContact CD1-CD2 3.47Å; L80-Y117 VanDerWaalsContact CD1-CD2 3.47Å; L80-Y117 HydrophobicContact CD1-CE2 3.82Å; L80-Y117 HydrophobicContact CD1-CG 3.95Å; L80-Y117 HydrophobicContact CG-CD2 4.42Å; L80-Y117 HydrophobicContact CG-CE2 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.66Å; Y84-Y117 HydrophobicContact CD2-CD1 3.66Å; Y84-Y117 AromaticContact CD2-CE1 3.44Å; Y84-Y117 HydrophobicContact CD2-CE1 3.44Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.44Å; Y84-Y117 AromaticContact CE2-CD1 3.44Å; Y84-Y117 HydrophobicContact CE2-CD1 3.44Å; Y84-Y117 VanDerWaalsContact CE2-CD1 3.44Å; Y84-Y117 AromaticContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CE1 3.76Å; Y84-Y117 HydrophobicContact CE2-CG 4.41Å; Y84-Y117 HydrophobicContact CG-CE1 4.29Å; Q86-Y117 PolarHBondContact OE1-OH 3.13Å; H92-Y117 HydrophobicContact CB-CE2 3.82Å; H92-Y117 WeakPolarHBondContact CB-OH 3.4Å; H92-Y117 AromaticContact ND1-CZ 3.93Å; H92-Y117 PolarHBondContact ND1-OH 2.9Å; T93-Y117 WeakPolarHBondContact O-CA 3.49Å; T93-Y117 VanDerWaalsContact O-CD2 3.25Å; T93-Y117 WeakPolarHBondContact O-CD2 3.48Å; I94-Y117 HydrophobicContact CG1-CD2 3.98Å; I94-Y117 HydrophobicContact CG1-CE2 4.39Å; Y117-G119 PolarHBondContact O-N 3Å; Y117-K120 PolarHBondContact N-O 2.99Å; Y117-K120 PolarHBondContact O-N 3.33Å
118D98.4Very high98.4Very high62 Ų6256.4 Ų56.433%0.33229%0.292SS..THydrogen-bonded Turntrans49.440.5-175.8-65.6-20.6000113.3Q86 H92 T93 K120Q86-D118 PolarHBondContact NE2-OD2 2.91Å; H92-D118 WeakPolarHBondContact CA-OD1 3.44Å; H92-D118 WeakPolarHBondContact CB-OD1 3.38Å; H92-D118 IonicContact CE1-OD2 3.38Å; H92-D118 IonicContact CG-OD1 3.85Å; H92-D118 IonicContact CG-OD2 2.66Å; H92-D118 IonicContact ND1-OD1 2.73Å; H92-D118 IonicContact ND1-OD2 3.05Å; H92-D118 PolarHBondContact ND1-OD2 2.99Å; T93-D118 PolarHBondContact N-OD1 3.2Å; T93-D118 PolarHBondContact O-N 3.25Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.15Å
119G97.9Very high98.4Very high58 Ų5853.6 Ų53.660%0.59828%0.28SS*.THydrogen-bonded Turntrans78.37.2177.500000115.2Y117Y117-G119 PolarHBondContact O-N 3Å
120K98.6Very high98.4Very high162 Ų16256.5 Ų56.570%0.70428%0.283SS*.EExtended strand (participates in β ladder)trans-114.3145.4176.5-62.4-179.7-177.2177.10110.9A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.54Å; A116-K120 WeakPolarHBondContact CA-O 3.38Å; A116-K120 VanDerWaalsContact CB-O 3.22Å; A116-K120 WeakPolarHBondContact CB-O 3.35Å; Y117-K120 PolarHBondContact N-O 2.99Å; Y117-K120 PolarHBondContact O-N 3.33Å; D118-K120 VanDerWaalsContact C-N 3.31Å; D118-K120 PolarHBondContact O-N 3.15Å; K120-Y122 PolarHBondContact O-N 2.83Å
121D98.8Very high98.4Very high131 Ų13153.9 Ų53.970%0.70128%0.279SS*.EExtended strand (participates in β ladder)trans-52.4134.5173.4-69.9-19.1000110.5A135D121-A135 HydrophobicContact CB-CB 4.4Å; D121-A135 WeakPolarHBondContact O-CB 3.09Å
122Y98.8Very high98.5Very high11 Ų1153.8 Ų53.84%0.04328%0.277CS..EExtended strand (participates in β ladder)trans-113.7-62.6179.3179-109.5000110.3L80 Y84 D115 K120 A135 A138 A139 T142L80-Y122 HydrophobicContact CD2-CD2 4.32Å; L80-Y122 HydrophobicContact CD2-CE1 3.85Å; L80-Y122 HydrophobicContact CD2-CE2 3.57Å; L80-Y122 WeakPolarHBondContact CD2-OH 3.39Å; Y84-Y122 HydrophobicContact CE2-CD2 4.4Å; Y84-Y122 HydrophobicContact CE2-CE2 4.1Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.32Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.42Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.16Å; D115-Y122 WeakPolarHBondContact O-CA 3.35Å; D115-Y122 VanDerWaalsContact O-CB 3.31Å; D115-Y122 WeakPolarHBondContact O-CB 3.3Å; D115-Y122 PolarHBondContact O-N 2.61Å; K120-Y122 PolarHBondContact O-N 2.83Å; Y122-A135 WeakPolarHBondContact O-CB 3.32Å; Y122-A135 PolarHBondContact O-N 2.8Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 3.45Å; Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.47Å; Y122-T142 PolarHBondContact OH-OG1 3.43Å
123I98.8Very high98.5Very high4 Ų455.6 Ų55.62%0.02129%0.293CS..EExtended strand (participates in β ladder)trans-149.7141.1178.5-162.8173.2000110.8Q114 D115 W132 T133 A134 T142 K143 W146Q114-I123 WeakPolarHBondContact CA-O 3.32Å; D115-I123 HydrophobicContact CB-CG2 4.12Å; D115-I123 PolarHBondContact N-O 2.91Å; D115-I123 PolarHBondContact O-N 3.17Å; I123-W132 HydrophobicContact CD1-CB 4.2Å; I123-W132 HydrophobicContact CD1-CD2 4.48Å; I123-W132 HydrophobicContact CD1-CE3 4.31Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.28Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; I123-T133 CarbonylContact C-O 3.49Å; I123-T133 WeakPolarHBondContact CA-O 3.4Å; I123-T133 WeakPolarHBondContact CG1-O 3.43Å; I123-A134 HydrophobicContact CG1-CB 4.48Å; I123-T142 HydrophobicContact CD1-CG2 4.18Å; I123-K143 HydrophobicContact CD1-CB 3.87Å; I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CH2 4.01Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å
124A98.8Very high98.5Very high29 Ų2955.8 Ų55.824%0.2430%0.297CS..EExtended strand (participates in β ladder)trans-134139.9179.300000111.8R113 Q114 W132 T133R113-A124 WeakPolarHBondContact O-CA 3.16Å; Q114-A124 HydrophobicContact CB-CB 3.95Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.44Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 3.48Å
125L98.8Very high98.5Very high15 Ų1554.7 Ų54.78%0.07930%0.302CS..EExtended strand (participates in β ladder)trans-73.3126.4168.5-175.265.2000108R113 L129 W132 A152 R155 L159R113-L125 HydrophobicContact CB-CB 3.93Å; R113-L125 HydrophobicContact CB-CD2 4.24Å; R113-L125 PolarHBondContact O-N 3.05Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; L125-W132 HydrophobicContact CB-CE3 3.91Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.54Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.44Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; L125-A152 HydrophobicContact CD1-CB 3.91Å; L125-R155 HydrophobicContact CD2-CB 3.99Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å
126N98.7Very high98.5Very high47 Ų4756.6 Ų56.625%0.25131%0.312SS..  trans-70.7163.1179.3-66.6-27.9000111.1D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.17Å; N126-D128 VanDerWaalsContact O-N 3.08Å; N126-L129 PolarHBondContact O-N 3.07Å; N126-S131 WeakPolarHBondContact CB-O 3.31Å; N126-S131 WeakPolarHBondContact CB-OG 3.5Å; N126-S131 PolarHBondContact N-O 3.1Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; N126-T133 PolarHBondContact ND2-OG1 3.24Å; N126-T133 WeakPolarHBondContact OD1-CB 3.35Å; N126-T133 PolarHBondContact OD1-OG1 2.87Å
127E97.8Very high98.4Very high136 Ų13662.6 Ų62.664%0.63634%0.339SS*.THydrogen-bonded Turntrans-58.3-24.2-179.2-64.7-178.2-165.500113.5R110 L129R110-E127 IonicContact CZ-OE1 2.9Å; R110-E127 IonicContact NH1-OE1 3.38Å; R110-E127 PolarHBondContact NH1-OE1 2.8Å; R110-E127 IonicContact NH1-OE2 3.17Å; R110-E127 VanDerWaalsContact NH2-CD 3.29Å; R110-E127 VanDerWaalsContact NH2-CG 3.28Å; R110-E127 IonicContact NH2-OE1 2.73Å; R110-E127 PolarHBondContact NH2-OE1 2.87Å; E127-L129 PolarHBondContact O-N 3.35Å
128D97.8Very high98.4Very high76 Ų7662.5 Ų62.541%0.40634%0.34SS..THydrogen-bonded Turntrans-68.9-10.3175.268.76.7000114N126 R130 S131N126-D128 PolarHBondContact O-N 3.17Å; N126-D128 VanDerWaalsContact O-N 3.08Å; D128-R130 WeakPolarHBondContact O-CG 3.31Å; D128-R130 PolarHBondContact O-N 3.47Å; D128-R130 PolarHBondContact OD1-N 2.91Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.39Å; D128-S131 PolarHBondContact OD1-OG 3.17Å; D128-S131 WeakPolarHBondContact OD2-CB 3.5Å; D128-S131 PolarHBondContact OD2-OG 3.47Å
129L98.3Very high98.4Very high4 Ų459.5 Ų59.52%0.02133%0.325CS..SBendtrans5326.3-173.4-52.6-176.5000114.3F108 L125 N126 E127 R156 L159 E160F108-L129 HydrophobicContact CE1-CD1 4.14Å; F108-L129 HydrophobicContact CZ-CD1 3.73Å; L125-L129 HydrophobicContact CD2-CB 4.45Å; L125-L129 HydrophobicContact CD2-CD2 3.75Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; N126-L129 PolarHBondContact O-N 3.07Å; E127-L129 PolarHBondContact O-N 3.35Å; L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 4.07Å; L129-R156 HydrophobicContact CD1-CG 4.08Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; L129-E160 HydrophobicContact CD1-CG 4.06Å
130R97.8Very high98.4Very high172 Ų17259.5 Ų59.565%0.64931%0.309SS*.SBendtrans-129.5-31.7-175.4-71.3172.7-176.4-92.94.3112.2D128 A152 R156D128-R130 WeakPolarHBondContact O-CG 3.31Å; D128-R130 PolarHBondContact O-N 3.47Å; D128-R130 PolarHBondContact OD1-N 2.91Å; R130-A152 WeakPolarHBondContact O-CB 3.45Å; R130-R156 VanDerWaalsContact NH2-NH1 3.18Å
131S98.1Very high98.4Very high37 Ų3754.8 Ų54.826%0.25929%0.291SS..  trans-118.6160-17565.70000112.4N126 D128N126-S131 WeakPolarHBondContact CB-O 3.31Å; N126-S131 WeakPolarHBondContact CB-OG 3.5Å; N126-S131 PolarHBondContact N-O 3.1Å; N126-S131 PolarHBondContact ND2-OG 3.16Å; D128-S131 VanDerWaalsContact CG-OG 3.27Å; D128-S131 PolarHBondContact OD1-N 3.39Å; D128-S131 PolarHBondContact OD1-OG 3.17Å; D128-S131 WeakPolarHBondContact OD2-CB 3.5Å; D128-S131 PolarHBondContact OD2-OG 3.47Å
132W98.8Very high98.4Very high4 Ų449.3 Ų49.32%0.01526%0.262CS..EExtended strand (participates in β ladder)trans-118.7139.8-178.3-59.992.3000111.6R113 I123 A124 L125 K143 W146 A151 A152 R155R113-W132 HydrophobicContact CG-CH2 4.06Å; R113-W132 HydrophobicContact CG-CZ3 4.08Å; I123-W132 HydrophobicContact CD1-CB 4.2Å; I123-W132 HydrophobicContact CD1-CD2 4.48Å; I123-W132 HydrophobicContact CD1-CE3 4.31Å; I123-W132 HydrophobicContact CD1-CG 4.46Å; I123-W132 HydrophobicContact CG1-CB 4.28Å; I123-W132 HydrophobicContact CG1-CE3 4.13Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.44Å; L125-W132 HydrophobicContact CB-CE3 3.91Å; L125-W132 HydrophobicContact CB-CH2 3.97Å; L125-W132 HydrophobicContact CB-CZ3 3.54Å; L125-W132 HydrophobicContact CD1-CD2 4.11Å; L125-W132 HydrophobicContact CD1-CE3 4.26Å; L125-W132 HydrophobicContact CD1-CH2 4.01Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.44Å; L125-W132 HydrophobicContact CG-CZ3 4.43Å; W132-K143 HydrophobicContact CB-CD 4.23Å; W132-K143 HydrophobicContact CB-CG 4.15Å; W132-K143 WeakPolarHBondContact O-CE 3.39Å; W132-K143 PolarHBondContact O-NZ 3.21Å; W132-W146 AromaticContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CZ3 4.28Å; W132-W146 AromaticContact CE2-CE3 3.66Å; W132-W146 AromaticContact CE3-CE3 3.72Å; W132-W146 HydrophobicContact CE3-CE3 3.72Å; W132-W146 AromaticContact CE3-CZ3 3.71Å; W132-W146 HydrophobicContact CE3-CZ3 3.71Å; W132-W146 AromaticContact CH2-CE3 3.43Å; W132-W146 HydrophobicContact CH2-CE3 3.43Å; W132-W146 VanDerWaalsContact CH2-CE3 3.43Å; W132-W146 HydrophobicContact CH2-CH2 4.42Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CH2 4.4Å; W132-W146 AromaticContact CZ3-CZ3 3.23Å; W132-W146 HydrophobicContact CZ3-CZ3 3.23Å; W132-A151 HydrophobicContact CZ2-CB 4.42Å; W132-A152 HydrophobicContact CZ2-CB 4.3Å; W132-R155 HydrophobicContact CH2-CG 4.32Å
133T98.8Very high98.4Very high79 Ų7951 Ų5149%0.48527%0.27SS..EExtended strand (participates in β ladder)trans-101.4123.2166.2-65.60000108.9I123 A124 N126I123-T133 CarbonylContact C-O 3.49Å; I123-T133 WeakPolarHBondContact CA-O 3.4Å; I123-T133 WeakPolarHBondContact CG1-O 3.43Å; A124-T133 PolarHBondContact N-O 2.83Å; A124-T133 PolarHBondContact O-N 3.48Å; N126-T133 PolarHBondContact ND2-OG1 3.24Å; N126-T133 WeakPolarHBondContact OD1-CB 3.35Å; N126-T133 PolarHBondContact OD1-OG1 2.87Å
134A98.7Very high98.4Very high16 Ų1658.1 Ų58.113%0.13230%0.296CS..EExtended strand (participates in β ladder)trans-107.5132.2178.400000109.1I123 A139 Q140 K143I123-A134 HydrophobicContact CG1-CB 4.48Å; A134-A139 HydrophobicContact CB-CB 3.69Å; A134-Q140 HydrophobicContact CB-CG 4.18Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.22Å
135A98.5Very high98.4Very high60 Ų6062.2 Ų62.250%0.49631%0.309SS..SBendtrans-74.4-31.6-172.800000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.4Å; D121-A135 WeakPolarHBondContact O-CB 3.09Å; Y122-A135 WeakPolarHBondContact O-CB 3.32Å; Y122-A135 PolarHBondContact O-N 2.8Å
136D98.3Very high98.3Very high58 Ų5864.3 Ų64.331%0.3132%0.316SS..SBendtrans-150.2-177-178.166.229.7000112.9Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.22Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.43Å; Y84-D136 VanDerWaalsContact OH-CG 3.26Å; Y84-D136 PolarHBondContact OH-OD1 2.86Å; Y84-D136 PolarHBondContact OH-OD2 3.43Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.6Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 3.04Å; D136-A139 PolarHBondContact O-N 3Å; D136-A139 PolarHBondContact OD1-N 3.47Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 2.98Å; D136-Q140 PolarHBondContact O-N 2.87Å
137M98Very high98.3Very high142 Ų14266.3 Ų66.370%0.732%0.323SS*.Hα-helixtrans-64-28.6-179.3-69.4-58.1-6300114
138A98Very high98.4Very high9 Ų963.6 Ų63.67%0.07433%0.325CS..Hα-helixtrans-72.6-42175.100000110.5Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.46Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.4Å; Y84-A138 HydrophobicContact CE1-CB 3.63Å; Y84-A138 HydrophobicContact CE2-CB 3.87Å; Y84-A138 VanDerWaalsContact CZ-CB 3.46Å; Y122-A138 HydrophobicContact CE2-CB 4.49Å; Y122-A138 PolarHBondContact OH-O 3.45Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 2.6Å; D136-A138 WeakPolarHBondContact OD1-CA 3.39Å; D136-A138 WeakPolarHBondContact OD1-CB 3.33Å; D136-A138 PolarHBondContact OD1-N 3.04Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.05Å; A138-I141 WeakPolarHBondContact O-CB 3.33Å; A138-I141 PolarHBondContact O-N 3.32Å; A138-I141 VanDerWaalsContact O-N 3.14Å
139A98.6Very high98.4Very high0 Ų064.4 Ų64.40%033%0.332CS..Hα-helixtrans-63.2-31.9173.200000113.1Y122 A134 D136 I141 T142 K143Y122-A139 HydrophobicContact CD2-CB 3.78Å; Y122-A139 HydrophobicContact CE1-CB 4.45Å; Y122-A139 VanDerWaalsContact CE2-CA 3.48Å; Y122-A139 HydrophobicContact CE2-CB 3.63Å; Y122-A139 HydrophobicContact CG-CB 4.25Å; Y122-A139 WeakPolarHBondContact O-CB 3.45Å; A134-A139 HydrophobicContact CB-CB 3.69Å; D136-A139 PolarHBondContact O-N 3Å; D136-A139 PolarHBondContact OD1-N 3.47Å; A139-I141 PolarHBondContact O-N 2.87Å; A139-T142 PolarHBondContact O-N 3.14Å; A139-T142 VanDerWaalsContact O-N 3.11Å; A139-K143 PolarHBondContact O-N 2.84Å
140Q98.7Very high98.3Very high58 Ų5869.8 Ų69.827%0.27136%0.357SS..Hα-helixtrans-60.1-30.9173.6-69.3-71.4-14.600112.6A134 D136 A138 K143 R144A134-Q140 HydrophobicContact CB-CG 4.18Å; D136-Q140 VanDerWaalsContact O-CG 3.31Å; D136-Q140 WeakPolarHBondContact O-CG 2.98Å; D136-Q140 PolarHBondContact O-N 2.87Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.05Å; Q140-K143 PolarHBondContact O-N 3.3Å; Q140-R144 WeakPolarHBondContact O-CG 3.46Å; Q140-R144 PolarHBondContact O-N 3.42Å; Q140-R144 VanDerWaalsContact O-N 3.08Å
141I98.4Very high98.3Very high62 Ų6262.2 Ų62.232%0.31833%0.331SS..Hα-helixtrans-64.8-45.9175-56.9171.2000109.8Y83 A138 A139 R144 K145Y83-I141 HydrophobicContact CD1-CD1 4.11Å; Y83-I141 HydrophobicContact CE1-CD1 4.27Å; Y83-I141 HydrophobicContact CE1-CG2 4Å; Y83-I141 HydrophobicContact CE2-CB 4.16Å; Y83-I141 HydrophobicContact CE2-CG2 4.14Å; Y83-I141 HydrophobicContact CG-CD1 4.26Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.31Å; A138-I141 WeakPolarHBondContact O-CB 3.33Å; A138-I141 PolarHBondContact O-N 3.32Å; A138-I141 VanDerWaalsContact O-N 3.14Å; A139-I141 PolarHBondContact O-N 2.87Å; I141-R144 PolarHBondContact O-N 2.87Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 2.91Å
142T98.4Very high98.3Very high17 Ų1760.8 Ų60.810%0.10432%0.322CS..Hα-helixtrans-65-43.2176.6-66.20000111.6Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.17Å; Y122-T142 WeakPolarHBondContact OH-CB 3.47Å; Y122-T142 PolarHBondContact OH-OG1 3.43Å; I123-T142 HydrophobicContact CD1-CG2 4.18Å; A139-T142 PolarHBondContact O-N 3.14Å; A139-T142 VanDerWaalsContact O-N 3.11Å; T142-R144 PolarHBondContact O-N 3.3Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 3.46Å; T142-K145 VanDerWaalsContact O-N 3.12Å; T142-W146 HydrophobicContact CG2-CD2 3.94Å; T142-W146 HydrophobicContact CG2-CE3 4.42Å; T142-W146 HydrophobicContact CG2-CG 4.27Å; T142-W146 HydrophobicContact CG2-CZ2 4.05Å; T142-W146 PolarHBondContact O-N 2.94Å
143K98.7Very high98.3Very high45 Ų4566.2 Ų66.220%0.19635%0.347CS..Hα-helixtrans-52.2-51.8174.8175.6170.3174.6171.60111.7I123 W132 A134 A139 Q140 K145 W146 E147I123-K143 HydrophobicContact CD1-CB 3.87Å; W132-K143 HydrophobicContact CB-CD 4.23Å; W132-K143 HydrophobicContact CB-CG 4.15Å; W132-K143 WeakPolarHBondContact O-CE 3.39Å; W132-K143 PolarHBondContact O-NZ 3.21Å; A134-K143 HydrophobicContact CB-CB 4.28Å; A134-K143 HydrophobicContact CB-CD 4.22Å; A139-K143 PolarHBondContact O-N 2.84Å; Q140-K143 PolarHBondContact O-N 3.3Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.77Å; K143-W146 PolarHBondContact O-N 2.77Å; K143-E147 WeakPolarHBondContact CE-OE1 3.39Å; K143-E147 HydrophobicContact CG-CG 4.35Å; K143-E147 IonicContact NZ-OE1 2.84Å; K143-E147 WeakPolarHBondContact O-CB 3.29Å; K143-E147 WeakPolarHBondContact O-CG 3.42Å; K143-E147 PolarHBondContact O-N 3.39Å
144R98.6Very high98.1Very high154 Ų15469.4 Ų69.458%0.58136%0.356SS*.Hα-helixtrans-59.2-41.3178.2-69.3171.1-169.3158.83.8112.6Q140 I141 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.46Å; Q140-R144 PolarHBondContact O-N 3.42Å; Q140-R144 VanDerWaalsContact O-N 3.08Å; I141-R144 PolarHBondContact O-N 2.87Å; T142-R144 PolarHBondContact O-N 3.3Å; R144-A148 WeakPolarHBondContact O-CB 3.23Å; R144-A148 PolarHBondContact O-N 3.47Å
145K98.2Very high98.1Very high115 Ų11571.9 Ų71.950%0.536%0.363SS..Hα-helixtrans-63.3-43.9176.9-72.6178.6175.1-176.60111.6Y83 I141 T142 K143 A148 V149Y83-K145 WeakPolarHBondContact OH-CE 3.47Å; Y83-K145 PolarHBondContact OH-NZ 2.7Å; I141-K145 WeakPolarHBondContact O-CG 3.47Å; I141-K145 PolarHBondContact O-N 2.91Å; T142-K145 WeakPolarHBondContact O-CB 3.4Å; T142-K145 PolarHBondContact O-N 3.46Å; T142-K145 VanDerWaalsContact O-N 3.12Å; K143-K145 VanDerWaalsContact C-N 3.32Å; K143-K145 PolarHBondContact O-N 2.77Å; K145-A148 PolarHBondContact O-N 3.04Å; K145-V149 WeakPolarHBondContact O-CG2 3.49Å; K145-V149 PolarHBondContact O-N 3.39Å
146W98.3Very high98.1Very high60 Ų6072.3 Ų72.323%0.22735%0.351CS..Hα-helixtrans-70.9-36.5-179.5-77.29.3000112.8I123 W132 T142 K143 V149 H150 A151I123-W146 HydrophobicContact CD1-CE3 4.05Å; I123-W146 HydrophobicContact CD1-CZ3 4.24Å; I123-W146 HydrophobicContact CG2-CH2 4.01Å; I123-W146 HydrophobicContact CG2-CZ3 3.74Å; W132-W146 AromaticContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CE3 3.8Å; W132-W146 HydrophobicContact CD2-CZ3 4.28Å; W132-W146 AromaticContact CE2-CE3 3.66Å; W132-W146 AromaticContact CE3-CE3 3.72Å; W132-W146 HydrophobicContact CE3-CE3 3.72Å; W132-W146 AromaticContact CE3-CZ3 3.71Å; W132-W146 HydrophobicContact CE3-CZ3 3.71Å; W132-W146 AromaticContact CH2-CE3 3.43Å; W132-W146 HydrophobicContact CH2-CE3 3.43Å; W132-W146 VanDerWaalsContact CH2-CE3 3.43Å; W132-W146 HydrophobicContact CH2-CH2 4.42Å; W132-W146 AromaticContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CH2-CZ3 3.35Å; W132-W146 HydrophobicContact CZ2-CD2 4.39Å; W132-W146 AromaticContact CZ2-CE3 3.48Å; W132-W146 HydrophobicContact CZ2-CE3 3.48Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.48Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CE3 3.57Å; W132-W146 HydrophobicContact CZ3-CH2 4.4Å; W132-W146 AromaticContact CZ3-CZ3 3.23Å; W132-W146 HydrophobicContact CZ3-CZ3 3.23Å; T142-W146 HydrophobicContact CG2-CD2 3.94Å; T142-W146 HydrophobicContact CG2-CE3 4.42Å; T142-W146 HydrophobicContact CG2-CG 4.27Å; T142-W146 HydrophobicContact CG2-CZ2 4.05Å; T142-W146 PolarHBondContact O-N 2.94Å; K143-W146 PolarHBondContact O-N 2.77Å; W146-V149 PolarHBondContact O-N 3.03Å; W146-H150 PolarHBondContact O-N 2.97Å; W146-H150 VanDerWaalsContact O-N 3.14Å; W146-A151 HydrophobicContact CB-CB 3.84Å; W146-A151 HydrophobicContact CD2-CB 4.49Å; W146-A151 HydrophobicContact CG-CB 4.02Å; W146-A151 WeakPolarHBondContact O-CB 3.48Å; W146-A151 PolarHBondContact O-N 2.84Å
147E98.4Very high98.1Very high88 Ų8874.6 Ų74.641%0.41137%0.367SS..Hα-helixtrans-64.7-42.9172.8-73.6172.816200111.5K143 V149 H150K143-E147 WeakPolarHBondContact CE-OE1 3.39Å; K143-E147 HydrophobicContact CG-CG 4.35Å; K143-E147 IonicContact NZ-OE1 2.84Å; K143-E147 WeakPolarHBondContact O-CB 3.29Å; K143-E147 WeakPolarHBondContact O-CG 3.42Å; K143-E147 PolarHBondContact O-N 3.39Å; E147-V149 PolarHBondContact O-N 2.71Å; E147-V149 VanDerWaalsContact O-N 3.15Å; E147-H150 PolarHBondContact O-N 2.74Å; E147-H150 VanDerWaalsContact O-N 3.11Å
148A98.3Very high98.1Very high80 Ų8069.8 Ų69.866%0.66134%0.341SS*.Hα-helixtrans-62.3-21.9179.100000114.2R144 K145R144-A148 WeakPolarHBondContact O-CB 3.23Å; R144-A148 PolarHBondContact O-N 3.47Å; K145-A148 PolarHBondContact O-N 3.04Å
149V97.9Very high98.1Very high93 Ų9369.4 Ų69.456%0.56434%0.338SS*.THydrogen-bonded Turntrans-113.312.2178.2-55.30000112.9K145 W146 E147 A151K145-V149 WeakPolarHBondContact O-CG2 3.49Å; K145-V149 PolarHBondContact O-N 3.39Å; W146-V149 PolarHBondContact O-N 3.03Å; E147-V149 PolarHBondContact O-N 2.71Å; E147-V149 VanDerWaalsContact O-N 3.15Å; V149-A151 HydrophobicContact CG2-CB 4.17Å; V149-A151 PolarHBondContact O-N 3.41Å
150H97.1Very high98.1Very high116 Ų11673.1 Ų73.154%0.53736%0.355SS..THydrogen-bonded Turntrans52.238.5-179.9-55.5-77.3000113.8W146 E147 A152 E153W146-H150 PolarHBondContact O-N 2.97Å; W146-H150 VanDerWaalsContact O-N 3.14Å; E147-H150 PolarHBondContact O-N 2.74Å; E147-H150 VanDerWaalsContact O-N 3.11Å; H150-A152 PolarHBondContact O-N 3.42Å; H150-A152 VanDerWaalsContact O-N 3.08Å; H150-E153 HydrophobicContact CB-CG 4.25Å; H150-E153 WeakPolarHBondContact O-CB 3.16Å; H150-E153 PolarHBondContact O-N 3.12Å
151A97.7Very high98.1Very high13 Ų1371.3 Ų71.311%0.10735%0.353CS..Hα-helixtrans-58.6-27.9-175.200000113.5W132 W146 V149 E153 Q154 R155W132-A151 HydrophobicContact CZ2-CB 4.42Å; W146-A151 HydrophobicContact CB-CB 3.84Å; W146-A151 HydrophobicContact CD2-CB 4.49Å; W146-A151 HydrophobicContact CG-CB 4.02Å; W146-A151 WeakPolarHBondContact O-CB 3.48Å; W146-A151 PolarHBondContact O-N 2.84Å; V149-A151 HydrophobicContact CG2-CB 4.17Å; V149-A151 PolarHBondContact O-N 3.41Å; A151-E153 VanDerWaalsContact C-N 3.3Å; A151-E153 PolarHBondContact O-N 2.8Å; A151-Q154 PolarHBondContact O-N 3.37Å; A151-R155 WeakPolarHBondContact O-CG 3.4Å; A151-R155 PolarHBondContact O-N 3.38Å
152A98.3Very high98.1Very high8 Ų876.8 Ų76.87%0.06637%0.369CS..Hα-helixtrans-60.9-37.5175.800000112.2L125 R130 W132 H150 Q154 R155 R156L125-A152 HydrophobicContact CD1-CB 3.91Å; R130-A152 WeakPolarHBondContact O-CB 3.45Å; W132-A152 HydrophobicContact CZ2-CB 4.3Å; H150-A152 PolarHBondContact O-N 3.42Å; H150-A152 VanDerWaalsContact O-N 3.08Å; A152-Q154 PolarHBondContact O-N 3.38Å; A152-R155 PolarHBondContact O-N 2.97Å; A152-R156 WeakPolarHBondContact O-CB 3.2Å; A152-R156 PolarHBondContact O-N 3.23Å
153E97.6Very high98.1Very high118 Ų11876 Ų7655%0.55136%0.364SS*.Hα-helixtrans-65.9-42.3-179.6-62.5-177.3169.800111.4H150 A151 R155 R156 V157H150-E153 HydrophobicContact CB-CG 4.25Å; H150-E153 WeakPolarHBondContact O-CB 3.16Å; H150-E153 PolarHBondContact O-N 3.12Å; A151-E153 VanDerWaalsContact C-N 3.3Å; A151-E153 PolarHBondContact O-N 2.8Å; E153-R155 VanDerWaalsContact C-N 3.32Å; E153-R155 PolarHBondContact O-N 3.03Å; E153-R156 WeakPolarHBondContact O-CB 3.32Å; E153-R156 PolarHBondContact O-N 2.99Å; E153-V157 WeakPolarHBondContact O-CG2 3.32Å; E153-V157 PolarHBondContact O-N 3.14Å
154Q96.1Very high98.1Very high145 Ų14574 Ų7468%0.67836%0.356SS*.Hα-helixtrans-62.5-40.6175.7-63.1-178.7-5.500111.7A151 A152 Y158A151-Q154 PolarHBondContact O-N 3.37Å; A152-Q154 PolarHBondContact O-N 3.38Å; Q154-Y158 PolarHBondContact O-N 2.87Å
155R97.9Very high98Very high69 Ų6971.1 Ų71.126%0.2635%0.352SS..Hα-helixtrans-66.5-44.6176.1-66.8-61.6178.5-167.8-3111.3L125 W132 A151 A152 E153 V157 Y158 L159L125-R155 HydrophobicContact CD2-CB 3.99Å; W132-R155 HydrophobicContact CH2-CG 4.32Å; A151-R155 WeakPolarHBondContact O-CG 3.4Å; A151-R155 PolarHBondContact O-N 3.38Å; A152-R155 PolarHBondContact O-N 2.97Å; E153-R155 VanDerWaalsContact C-N 3.32Å; E153-R155 PolarHBondContact O-N 3.03Å; R155-V157 PolarHBondContact O-N 3.15Å; R155-Y158 PolarHBondContact O-N 3.33Å; R155-L159 WeakPolarHBondContact O-CB 3.44Å; R155-L159 WeakPolarHBondContact O-CG 3.27Å; R155-L159 PolarHBondContact O-N 3.12Å
156R98.4Very high98Very high69 Ų6966.4 Ų66.426%0.2634%0.336SS..Hα-helixtrans-55.5-49.9175.2-179.9-173.8174.7132.315.5112L129 R130 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.08Å; L129-R156 HydrophobicContact CB-CG 4.07Å; L129-R156 HydrophobicContact CD1-CG 4.08Å; R130-R156 VanDerWaalsContact NH2-NH1 3.18Å; A152-R156 WeakPolarHBondContact O-CB 3.2Å; A152-R156 PolarHBondContact O-N 3.23Å; E153-R156 WeakPolarHBondContact O-CB 3.32Å; E153-R156 PolarHBondContact O-N 2.99Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.27Å; R156-L159 PolarHBondContact O-N 3.39Å; R156-L159 VanDerWaalsContact O-N 3.13Å; R156-E160 HydrophobicContact CG-CG 4.19Å; R156-E160 WeakPolarHBondContact CG-OE2 3.24Å; R156-E160 IonicContact CZ-OE1 3Å; R156-E160 IonicContact CZ-OE2 3.73Å; R156-E160 IonicContact NE-OE1 3.63Å; R156-E160 PolarHBondContact NE-OE1 3.23Å; R156-E160 IonicContact NE-OE2 3.62Å; R156-E160 PolarHBondContact NE-OE2 3.38Å; R156-E160 IonicContact NH2-OE1 2.7Å; R156-E160 PolarHBondContact NH2-OE1 3.11Å; R156-E160 IonicContact NH2-OE2 3.42Å; R156-E160 PolarHBondContact NH2-OE2 3.27Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 2.65Å
157V98.3Very high98Very high106 Ų10663.5 Ų63.564%0.64233%0.325SS*.Hα-helixtrans-58.7-39.9179.1170.60000111.7E153 R155 G161E153-V157 WeakPolarHBondContact O-CG2 3.32Å; E153-V157 PolarHBondContact O-N 3.14Å; R155-V157 PolarHBondContact O-N 3.15Å; V157-G161 PolarHBondContact O-N 3.4Å
158Y98.2Very high98Very high40 Ų4064.7 Ų64.716%0.15733%0.326CS..Iπ-helixtrans-66.7-47.4174.2173.3-94.3000112.2Y98 Q154 R155 R156 G161 R162 C163Y98-Y158 AromaticContact CD2-CE1 3.78Å; Y98-Y158 HydrophobicContact CD2-CE1 3.78Å; Y98-Y158 AromaticContact CE2-CE1 3.65Å; Y98-Y158 HydrophobicContact CE2-CE1 3.65Å; Y98-Y158 AromaticContact CE2-CZ 3.9Å; Q154-Y158 PolarHBondContact O-N 2.87Å; R155-Y158 PolarHBondContact O-N 3.33Å; R156-Y158 VanDerWaalsContact C-N 3.28Å; R156-Y158 PolarHBondContact O-N 3.27Å; Y158-G161 CarbonylContact O-C 3.46Å; Y158-R162 HydrophobicContact CD2-CB 3.87Å; Y158-R162 HydrophobicContact CE2-CB 4.05Å; Y158-R162 PolarHBondContact O-N 2.85Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.01Å; Y158-C163 PolarHBondContact O-N 3.01Å
159L98.7Very high98Very high2 Ų266.7 Ų66.71%0.0132%0.316CS..Iπ-helixtrans-69-42.2-173.4-70.6171.7000112.8G99 F108 L125 L129 R155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.31Å; F108-L159 HydrophobicContact CE2-CB 4.45Å; L125-L159 HydrophobicContact CD2-CD1 3.92Å; L129-L159 HydrophobicContact CD2-CD1 3.95Å; R155-L159 WeakPolarHBondContact O-CB 3.44Å; R155-L159 WeakPolarHBondContact O-CG 3.27Å; R155-L159 PolarHBondContact O-N 3.12Å; R156-L159 PolarHBondContact O-N 3.39Å; R156-L159 VanDerWaalsContact O-N 3.13Å; L159-V164 WeakPolarHBondContact O-CG2 3.36Å
160E98.4Very high98Very high77 Ų7762.8 Ų62.836%0.3629%0.292SS..Iπ-helixtrans-79.6-22.4178.5-67.5-179.6155.900112.6F108 L129 R156F108-E160 HydrophobicContact CD1-CG 4.31Å; F108-E160 HydrophobicContact CE1-CG 4.23Å; F108-E160 HydrophobicContact CE2-CG 4.42Å; F108-E160 HydrophobicContact CG-CG 4.46Å; F108-E160 HydrophobicContact CZ-CG 4.29Å; L129-E160 HydrophobicContact CD1-CG 4.06Å; R156-E160 HydrophobicContact CG-CG 4.19Å; R156-E160 WeakPolarHBondContact CG-OE2 3.24Å; R156-E160 IonicContact CZ-OE1 3Å; R156-E160 IonicContact CZ-OE2 3.73Å; R156-E160 IonicContact NE-OE1 3.63Å; R156-E160 PolarHBondContact NE-OE1 3.23Å; R156-E160 IonicContact NE-OE2 3.62Å; R156-E160 PolarHBondContact NE-OE2 3.38Å; R156-E160 IonicContact NH2-OE1 2.7Å; R156-E160 PolarHBondContact NH2-OE1 3.11Å; R156-E160 IonicContact NH2-OE2 3.42Å; R156-E160 PolarHBondContact NH2-OE2 3.27Å; R156-E160 WeakPolarHBondContact O-CB 3.43Å; R156-E160 PolarHBondContact O-N 2.65Å
161G98.2Very high98Very high21 Ų2158 Ų5822%0.21627%0.27CS..Iπ-helixtrans-108.7-95.3-178.300000112.7V157 Y158 C163 V164 D165V157-G161 PolarHBondContact O-N 3.4Å; Y158-G161 CarbonylContact O-C 3.46Å; G161-C163 PolarHBondContact O-N 2.83Å; G161-C163 VanDerWaalsContact O-N 3.07Å; G161-V164 PolarHBondContact O-N 2.68Å; G161-D165 PolarHBondContact O-N 2.89Å
162R97.6Very high98Very high176 Ų17663.3 Ų63.366%0.66429%0.293SS*.Iπ-helixtrans-52.9-36.2-171-73-167.1-71.3171.2-2.1114.4Y158 G166Y158-R162 HydrophobicContact CD2-CB 3.87Å; Y158-R162 HydrophobicContact CE2-CB 4.05Å; Y158-R162 PolarHBondContact O-N 2.85Å; Y158-R162 VanDerWaalsContact O-N 3.15Å; R162-G166 PolarHBondContact O-N 2.83Å
163C98.6Very high98Very high0 Ų065.4 Ų65.40%030%0.303CS..Iπ-helixtrans-64.7-50.2176.6-173.50000111.2M4 C100 Y158 G161 G166 L167M4-C163 HydrophobicContact CE-CB 4.16Å; M4-C163 WeakPolarHBondContact CE-O 3.45Å; M4-C163 VanDerWaalsContact CE-SG 3.54Å; C100-C163 HydrophobicContact CB-CB 3.9Å; C100-C163 WeakPolarHBondContact CB-SG 3.42Å; C100-C163 PolarHBondContact N-SG 2.77Å; C100-C163 WeakPolarHBondContact SG-CB 3.25Å; C100-C163 PolarHBondContact SG-O 2.68Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 2.71Å; Y158-C163 HydrophobicContact CD1-CB 4.27Å; Y158-C163 HydrophobicContact CE1-CB 3.86Å; Y158-C163 WeakPolarHBondContact O-CB 3.01Å; Y158-C163 PolarHBondContact O-N 3.01Å; G161-C163 PolarHBondContact O-N 2.83Å; G161-C163 VanDerWaalsContact O-N 3.07Å; C163-G166 PolarHBondContact O-N 2.8Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 2.85Å
164V98.6Very high98Very high4 Ų460 Ų602%0.02428%0.278CS..Hα-helixtrans-64.4-44.1179.4172.70000111.1C100 V102 F108 L159 G161 L167 R168C100-V164 HydrophobicContact CB-CG2 4.37Å; V102-V164 HydrophobicContact CG1-CB 4.44Å; V102-V164 HydrophobicContact CG1-CG1 3.98Å; V102-V164 HydrophobicContact CG1-CG2 4.03Å; F108-V164 HydrophobicContact CB-CG2 4.07Å; F108-V164 HydrophobicContact CD2-CG2 3.72Å; F108-V164 HydrophobicContact CG-CG2 4.39Å; L159-V164 WeakPolarHBondContact O-CG2 3.36Å; G161-V164 PolarHBondContact O-N 2.68Å; V164-L167 PolarHBondContact O-N 2.93Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.04Å
165D98.2Very high97.9Very high93 Ų9358.3 Ų58.350%0.49727%0.268SS..Hα-helixtrans-63.4-43.7178.7-66.7-26.9000111.6G161 R168 R169G161-D165 PolarHBondContact O-N 2.89Å; D165-R168 PolarHBondContact O-N 2.84Å; D165-R169 WeakPolarHBondContact O-CB 3.3Å; D165-R169 PolarHBondContact O-N 3.38Å
166G97.7Very high97.7Very high16 Ų1663.6 Ų63.617%0.16530%0.296CS..Hα-helixtrans-60.8-48.9174.200000111.9R162 C163 R168 R169 Y170R162-G166 PolarHBondContact O-N 2.83Å; C163-G166 PolarHBondContact O-N 2.8Å; G166-R168 PolarHBondContact O-N 3.17Å; G166-R169 WeakPolarHBondContact O-CB 3.43Å; G166-R169 PolarHBondContact O-N 2.73Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.25Å; G166-Y170 PolarHBondContact O-N 2.83Å
167L98.6Very high97.4Very high0 Ų062.4 Ų62.40%030%0.297CS..Hα-helixtrans-59.4-45.5178.4175.653.6000111.8H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.35Å; H2-L167 HydrophobicContact CB-CD2 4.47Å; M4-L167 HydrophobicContact CB-CB 4.02Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.13Å; M4-L167 HydrophobicContact CB-CG 4.27Å; M4-L167 HydrophobicContact CE-CB 4.41Å; M4-L167 HydrophobicContact SD-CB 4.49Å; V27-L167 HydrophobicContact CB-CD1 4.46Å; V27-L167 HydrophobicContact CG1-CD1 3.55Å; V27-L167 HydrophobicContact CG2-CD1 4.18Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.98Å; V102-L167 HydrophobicContact CG2-CD2 3.59Å; V102-L167 HydrophobicContact CG2-CG 4.22Å; C163-L167 WeakPolarHBondContact O-CB 3.37Å; C163-L167 PolarHBondContact O-N 2.85Å; V164-L167 PolarHBondContact O-N 2.93Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.05Å; L167-Y170 PolarHBondContact O-N 3.11Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.39Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.41Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.49Å; L167-L171 PolarHBondContact O-N 3.28Å
168R98.1Very high97.3Very high112 Ų11257.5 Ų57.542%0.42327%0.267SS..Hα-helixtrans-59.7-44.6176.1-73.5174.1-178.6175.10.1112G106 V164 D165 G166 Y170 L171 E172G106-R168 PolarHBondContact O-NE 2.93Å; G106-R168 PolarHBondContact O-NH2 3.49Å; V164-R168 WeakPolarHBondContact O-CG 3.47Å; V164-R168 PolarHBondContact O-N 3.04Å; D165-R168 PolarHBondContact O-N 2.84Å; G166-R168 PolarHBondContact O-N 3.17Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.4Å; R168-L171 PolarHBondContact O-N 3.42Å; R168-E172 PolarHBondContact O-N 2.89Å; R168-E172 VanDerWaalsContact O-N 3.1Å
169R97.7Very high97Very high122 Ų12259.7 Ų59.746%0.4628%0.279SS..Hα-helixtrans-60.2-44.7176.3-176.5178.6-176.6-153-8.1111.2E54 D165 G166 L167 E172 N173E54-R169 VanDerWaalsContact CD-NH1 3.29Å; E54-R169 IonicContact OE1-CZ 3.3Å; E54-R169 IonicContact OE1-NE 2.78Å; E54-R169 PolarHBondContact OE1-NE 3.01Å; E54-R169 IonicContact OE1-NH1 3.53Å; E54-R169 PolarHBondContact OE1-NH1 2.93Å; E54-R169 IonicContact OE1-NH2 3.05Å; E54-R169 PolarHBondContact OE1-NH2 2.89Å; E54-R169 IonicContact OE2-CZ 3.58Å; E54-R169 IonicContact OE2-NH1 3.55Å; E54-R169 PolarHBondContact OE2-NH1 2.98Å; E54-R169 IonicContact OE2-NH2 3.33Å; E54-R169 PolarHBondContact OE2-NH2 2.94Å; D165-R169 WeakPolarHBondContact O-CB 3.3Å; D165-R169 PolarHBondContact O-N 3.38Å; G166-R169 WeakPolarHBondContact O-CB 3.43Å; G166-R169 PolarHBondContact O-N 2.73Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.05Å; R169-E172 PolarHBondContact O-N 2.87Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.21Å; R169-N173 PolarHBondContact O-ND2 2.88Å; R169-N173 PolarHBondContact O-OD1 2.96Å
170Y98.3Very high96.8Very high12 Ų1263.3 Ų63.35%0.04729%0.292CS..Hα-helixtrans-67.6-38.4179.7-59.7-25.8000112.7M4 V27 F32 W50 I51 Y58 G166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.7Å; M4-Y170 HydrophobicContact SD-CE2 3.59Å; M4-Y170 VanDerWaalsContact SD-CE2 3.59Å; V27-Y170 HydrophobicContact CG2-CD2 4.08Å; F32-Y170 HydrophobicContact CE2-CD2 4.33Å; F32-Y170 AromaticContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.38Å; F32-Y170 AromaticContact CZ-CE2 3.95Å; F32-Y170 HydrophobicContact CZ-CE2 3.95Å; W50-Y170 HydrophobicContact CE3-CD1 4.41Å; W50-Y170 HydrophobicContact CE3-CG 4.49Å; W50-Y170 HydrophobicContact CH2-CD2 4.49Å; W50-Y170 HydrophobicContact CH2-CG 4.18Å; W50-Y170 AromaticContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD1 3.78Å; W50-Y170 HydrophobicContact CZ3-CD2 4.23Å; W50-Y170 AromaticContact CZ3-CG 3.6Å; W50-Y170 HydrophobicContact CZ3-CG 3.6Å; I51-Y170 HydrophobicContact CD1-CD1 3.79Å; I51-Y170 HydrophobicContact CD1-CE1 3.28Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.34Å; Y58-Y170 PolarHBondContact OH-OH 3.5Å; G166-Y170 VanDerWaalsContact O-CD2 3.23Å; G166-Y170 WeakPolarHBondContact O-CD2 3.25Å; G166-Y170 PolarHBondContact O-N 2.83Å; L167-Y170 PolarHBondContact O-N 3.11Å; R168-Y170 VanDerWaalsContact C-N 3.34Å; R168-Y170 PolarHBondContact O-N 3.4Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 2.88Å; Y170-N173 PolarHBondContact O-N 2.05Å; Y170-G174 PolarHBondContact O-N 3.47Å; Y170-L178 WeakPolarHBondContact O-CD1 3.41Å
171L98Very high96.7Very high14 Ų1462.2 Ų62.27%0.07329%0.291CS..Hα-helixtrans-63.8-33.7174.5-71.5168.6000112.9H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.69Å; H2-L171 HydrophobicContact CB-CD2 3.98Å; H2-L171 HydrophobicContact CB-CG 4.4Å; H2-L171 VanDerWaalsContact CG-CD2 3.48Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.42Å; V27-L171 HydrophobicContact CG1-CD2 4.08Å; L167-L171 HydrophobicContact CD1-CD1 3.83Å; L167-L171 HydrophobicContact CD1-CD2 4.39Å; L167-L171 HydrophobicContact CD1-CG 3.85Å; L167-L171 HydrophobicContact CG-CD1 3.94Å; L167-L171 HydrophobicContact CG-CG 4.41Å; L167-L171 WeakPolarHBondContact O-CB 3.4Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.49Å; L167-L171 PolarHBondContact O-N 3.28Å; R168-L171 PolarHBondContact O-N 3.42Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CB 3.34Å; L171-K175 PolarHBondContact O-N 3.27Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.37Å; L171-Q179 PolarHBondContact O-NE2 3.43Å
172E97.5Very high96.7Very high126 Ų12663.6 Ų63.659%0.58929%0.293SS*.Hα-helixtrans-73.6-49.1173.8-172.959.3-154.300111R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 2.89Å; R168-E172 VanDerWaalsContact O-N 3.1Å; R169-E172 PolarHBondContact O-N 2.87Å; Y170-E172 VanDerWaalsContact C-N 3.29Å; Y170-E172 PolarHBondContact O-N 2.88Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.39Å; E172-K175 WeakPolarHBondContact O-CB 3.41Å; E172-K175 PolarHBondContact O-N 2.89Å
173N97.4Very high96.7Very high52 Ų5258.3 Ų58.328%0.27828%0.282SS..Hα-helixtrans-58.8-42179.2-70.6-6.7000113W50 Q53 R169 Y170W50-N173 HydrophobicContact CB-CB 4.41Å; Q53-N173 PolarHBondContact NE2-ND2 2.9Å; Q53-N173 PolarHBondContact NE2-OD1 2.97Å; Q53-N173 VanDerWaalsContact NE2-OD1 3.14Å; R169-N173 WeakPolarHBondContact O-CB 3.47Å; R169-N173 PolarHBondContact O-N 3.21Å; R169-N173 PolarHBondContact O-ND2 2.88Å; R169-N173 PolarHBondContact O-OD1 2.96Å; Y170-N173 PolarHBondContact O-N 2.05Å
174G96.9Very high96.7Very high3 Ų358.7 Ų58.73%0.03128%0.284CS..THydrogen-bonded Turntrans-102.618.5-175.100000113.7Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 3.47Å; E172-G174 VanDerWaalsContact C-N 3.32Å; E172-G174 PolarHBondContact O-N 3.39Å; G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 2.94Å; G174-E176 VanDerWaalsContact O-N 3.12Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 3.46Å; G174-T177 PolarHBondContact O-OG1 3.05Å; G174-L178 PolarHBondContact O-N 3.48Å
175K95.7Very high96.7Very high110 Ų11066 Ų6648%0.47832%0.316SS..Hα-helixtrans-48.2-44-170.1-178.8172.2-174.5175.90114.2L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CB 3.34Å; L171-K175 PolarHBondContact O-N 3.27Å; E172-K175 WeakPolarHBondContact O-CB 3.41Å; E172-K175 PolarHBondContact O-N 2.89Å; K175-T177 PolarHBondContact O-N 3.24Å; K175-Q179 HydrophobicContact CG-CG 4.42Å; K175-Q179 WeakPolarHBondContact O-CB 3.44Å; K175-Q179 PolarHBondContact O-N 2.92Å
176E93Very high96.7Very high181 Ų18163.3 Ų63.385%0.84630%0.302SS*.Hα-helixtrans-62.9-25.7179.9-62.4-175.816700113.6G174G174-E176 VanDerWaalsContact C-N 3.27Å; G174-E176 PolarHBondContact O-N 2.94Å; G174-E176 VanDerWaalsContact O-N 3.12Å
177T92.8Very high96.7Very high44 Ų4466.4 Ų66.427%0.2731%0.312SS..Hα-helixtrans-105.4-41.1-178.155.90000113.4W50 G174 K175 R180W50-T177 VanDerWaalsContact CD1-OG1 3.32Å; G174-T177 WeakPolarHBondContact O-CA 3.31Å; G174-T177 PolarHBondContact O-N 3.46Å; G174-T177 PolarHBondContact O-OG1 3.05Å; K175-T177 PolarHBondContact O-N 3.24Å; T177-R180 VanDerWaalsContact O-CG 3.3Å; T177-R180 WeakPolarHBondContact O-CG 3.35Å
178L94.6Very high96.6Very high3 Ų367.9 Ų67.92%0.01632%0.32CS..Hα-helixtrans-86-27.2-172.5-63.7173.6000112.8V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.27Å; V27-L178 HydrophobicContact CB-CD2 4.07Å; V27-L178 HydrophobicContact CG1-CD1 3.91Å; V27-L178 HydrophobicContact CG1-CD2 4.02Å; V27-L178 HydrophobicContact CG1-CG 4.47Å; T30-L178 HydrophobicContact CG2-CD2 4.01Å; W50-L178 HydrophobicContact CD2-CD1 4.37Å; W50-L178 HydrophobicContact CH2-CD1 4.32Å; W50-L178 HydrophobicContact CZ2-CD1 3.81Å; W50-L178 HydrophobicContact CZ2-CD2 4.06Å; W50-L178 HydrophobicContact CZ2-CG 4.34Å; Y170-L178 WeakPolarHBondContact O-CD1 3.41Å; L171-L178 HydrophobicContact CD2-CB 4.08Å; L171-L178 HydrophobicContact CD2-CD1 4.37Å; G174-L178 PolarHBondContact O-N 3.48Å
179Q93.4Very high96.6Very high86 Ų8664.2 Ų64.240%0.40231%0.31SS..SBendtrans-101.311.8176.7-55.2-179.128.300111.8L171 K175L171-Q179 PolarHBondContact O-NE2 3.43Å; K175-Q179 HydrophobicContact CG-CG 4.42Å; K175-Q179 WeakPolarHBondContact O-CB 3.44Å; K175-Q179 PolarHBondContact O-N 2.92Å
180R94.3Very high96.6Very high77 Ų7760.8 Ų60.829%0.29130%0.299SS..  trans-79153.5172.288.7-174.4179.6-147.2-8.2109.8T177 D182 Y208T177-R180 VanDerWaalsContact O-CG 3.3Å; T177-R180 WeakPolarHBondContact O-CG 3.35Å; R180-D182 WeakPolarHBondContact CD-OD2 3.39Å; R180-D182 IonicContact CZ-OD2 2.79Å; R180-D182 IonicContact NE-OD2 3.03Å; R180-D182 PolarHBondContact NE-OD2 3.22Å; R180-D182 IonicContact NH2-OD2 3.49Å; R180-Y208 HydrophobicContact CG-CD1 4.06Å; R180-Y208 WeakPolarHBondContact O-CD1 3.48Å
181T95.8Very high96.5Very high55 Ų5564.2 Ų64.234%0.33732%0.315SS..  trans-136112.7170.4-37.30000107.8P183 Y208 E263T181-P183 WeakPolarHBondContact O-CD 3.35Å; T181-Y208 CarbonylContact C-O 3.58Å; T181-Y208 WeakPolarHBondContact CA-O 3.19Å; T181-Y208 WeakPolarHBondContact CG2-O 3.42Å; T181-E263 HydrophobicContact CG2-CB 4.08Å; T181-E263 HydrophobicContact CG2-CG 4.24Å
182D97.7Very high96.4Very high50 Ų5068.2 Ų68.227%0.26734%0.342SS..BIsolated β-bridgetrans-97.3112.5-177.7-61.3-43.4000107.7R180 F207 Y208 H262R180-D182 WeakPolarHBondContact CD-OD2 3.39Å; R180-D182 IonicContact CZ-OD2 2.79Å; R180-D182 IonicContact NE-OD2 3.03Å; R180-D182 PolarHBondContact NE-OD2 3.22Å; R180-D182 IonicContact NH2-OD2 3.49Å; D182-F207 WeakPolarHBondContact O-CA 3.09Å; D182-F207 WeakPolarHBondContact O-CB 3.36Å; D182-Y208 PolarHBondContact N-O 3.48Å; D182-Y208 PolarHBondContact O-N 3.4Å; D182-Y208 VanDerWaalsContact O-N 3.11Å; D182-H262 PolarHBondContact O-CE1 3.26Å
183P98.3Very high96.3Very high65 Ų6566.9 Ų66.942%0.42234%0.338SS..  trans-68.3147.1-179.825.6-32.6000111.6T181 K185 L265T181-P183 WeakPolarHBondContact O-CD 3.35Å; P183-K185 PolarHBondContact O-N 3.36Å; P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.44Å
184P98.6Very high96.2Very high8 Ų866.9 Ų66.95%0.05234%0.342CS..  trans-64.9130.6178.627.4-35.3000111.5T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 4.06Å; P184-T186 HydrophobicContact CG-CG2 4.25Å; P184-T186 PolarHBondContact O-N 2.9Å; P184-A204 HydrophobicContact CB-CB 3.82Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.2Å; P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.02Å; P184-V260 HydrophobicContact CG-CG1 3.88Å; P184-H262 HydrophobicContact CG-CB 4.03Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.44Å; P184-L265 HydrophobicContact CG-CG 4.24Å
185K98.6Very high96Very high158 Ų15874.1 Ų74.169%0.68738%0.38SS*.EExtended strand (participates in β ladder)trans-76.4110.3163.3-64.6174.6-173.1169.40107.5P183 L205P183-K185 PolarHBondContact O-N 3.36Å; K185-L205 PolarHBondContact N-O 3.33Å; K185-L205 PolarHBondContact O-N 2.92Å
186T98.3Very high96Very high35 Ų3575.6 Ų75.622%0.21539%0.388CS..EExtended strand (participates in β ladder)trans-105.8141.4-174.754.90000111.7P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 4.06Å; P184-T186 HydrophobicContact CG-CG2 4.25Å; P184-T186 PolarHBondContact O-N 2.9Å; T186-W203 WeakPolarHBondContact CA-O 3.43Å; T186-A204 HydrophobicContact CG2-CB 4.4Å; T186-V260 HydrophobicContact CG2-CB 4.35Å; T186-V260 HydrophobicContact CG2-CG1 4.09Å; T186-V260 HydrophobicContact CG2-CG2 3.99Å; T186-L269 HydrophobicContact CG2-CD1 4.28Å; T186-L271 HydrophobicContact CG2-CD1 4.15Å
187H97Very high96.2Very high81 Ų8171.3 Ų71.338%0.37537%0.368SS..EExtended strand (participates in β ladder)trans-155.1163.4171.267.8-77.3000109.8W203H187-W203 AromaticContact CD2-CD1 3.98Å; H187-W203 WeakPolarHBondContact CE1-CB 3.29Å; H187-W203 AromaticContact CE1-CD1 3.85Å; H187-W203 AromaticContact CE1-CG 3.57Å; H187-W203 PolarHBondContact N-O 3.21Å; H187-W203 AromaticContact NE2-CD1 3.46Å; H187-W203 AromaticContact NE2-CG 3.66Å; H187-W203 PolarHBondContact O-N 3.05Å
188M96.9Very high96.4Very high32 Ų3269.2 Ų69.216%0.15836%0.355CS..EExtended strand (participates in β ladder)trans-114.6147.5176.8-77.7-177.346.900111.1L200 R201 C202 W216 C258 L271 W273M188-L200 HydrophobicContact CE-CD1 4.35Å; M188-L200 HydrophobicContact CE-CD2 4.32Å; M188-R201 WeakPolarHBondContact CA-O 3.34Å; M188-C202 HydrophobicContact CG-CB 4.46Å; M188-W216 HydrophobicContact CE-CH2 3.49Å; M188-W216 VanDerWaalsContact CE-CH2 3.49Å; M188-W216 HydrophobicContact CE-CZ2 4.4Å; M188-W216 HydrophobicContact CE-CZ3 4.27Å; M188-W216 HydrophobicContact SD-CH2 3.96Å; M188-C258 HydrophobicContact SD-CB 4.49Å; M188-L271 HydrophobicContact CG-CB 4.34Å; M188-L271 HydrophobicContact SD-CB 3.81Å; M188-W273 HydrophobicContact CE-CB 3.52Å
189T97.4Very high96.6Very high34 Ų3470 Ų7021%0.20936%0.36CS..EExtended strand (participates in β ladder)trans-128.6140.7175.453.80000109.1H191 R201 W203T189-H191 VanDerWaalsContact CB-CE1 3.45Å; T189-H191 WeakPolarHBondContact CB-CE1 3.45Å; T189-H191 PolarHBondContact OG1-CE1 3.43Å; T189-H191 VanDerWaalsContact OG1-CE1 3.32Å; T189-R201 PolarHBondContact N-O 3.49Å; T189-R201 PolarHBondContact O-N 2.87Å; T189-R201 WeakPolarHBondContact OG1-CB 3.04Å; T189-R201 PolarHBondContact OG1-O 3.28Å; T189-W203 PolarHBondContact OG1-NE1 3.03Å
190H97.4Very high96.8Very high51 Ų5165.9 Ų65.924%0.23634%0.341CS..EExtended strand (participates in β ladder)trans-120.1125-178.1169.2-90.7000108.9A198 T199 L200 E253 W273H190-A198 WeakPolarHBondContact NE2-CB 3.35Å; H190-T199 WeakPolarHBondContact CA-O 3.15Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; H190-E253 IonicContact NE2-OE1 2.7Å; H190-W273 HydrophobicContact CB-CD2 4.19Å; H190-W273 HydrophobicContact CB-CG 4.31Å; H190-W273 HydrophobicContact CB-CZ2 4.04Å; H190-W273 AromaticContact CG-CE2 3.77Å; H190-W273 AromaticContact CG-CZ2 3.79Å; H190-W273 AromaticContact ND1-CZ2 3.89Å
191H96.5Very high97Very high83 Ų8364.7 Ų64.738%0.38434%0.336SS..EExtended strand (participates in β ladder)trans-127.9105.4-177.8-5684.4000109.3T189 I193 A198 T199 R201T189-H191 VanDerWaalsContact CB-CE1 3.45Å; T189-H191 WeakPolarHBondContact CB-CE1 3.45Å; T189-H191 PolarHBondContact OG1-CE1 3.43Å; T189-H191 VanDerWaalsContact OG1-CE1 3.32Å; H191-I193 PolarHBondContact O-N 2.92Å; H191-A198 CarbonylContact O-C 3.57Å; H191-A198 WeakPolarHBondContact O-CA 3.43Å; H191-T199 PolarHBondContact N-O 3.41Å; H191-T199 PolarHBondContact O-N 2.93Å; H191-R201 PolarHBondContact CE1-NH1 2.92Å; H191-R201 VanDerWaalsContact CE1-NH1 3.32Å
192P95.9Very high97.1Very high99 Ų9962 Ų6264%0.64332%0.32SS*.EExtended strand (participates in β ladder)trans-56.8130.9172.2-21.932.2000110.7
193I95.4Very high97.2Very high98 Ų9861.9 Ų61.950%0.50332%0.316SS..  trans-100.9-42.3174.6-59.1163.6000109.5H191 E197 T199 V247H191-I193 PolarHBondContact O-N 2.92Å; I193-E197 PolarHBondContact N-O 2.96Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.16Å; I193-V247 HydrophobicContact CD1-CG1 3.95Å; I193-V247 HydrophobicContact CD1-CG2 4Å
194S95.3Very high97.2Very high51 Ų5158.8 Ų58.836%0.35730%0.296SS..SBendtrans-148.8-178.3178.271.50000110.3H196 E197S194-H196 PolarHBondContact O-N 3.22Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.49Å; S194-E197 PolarHBondContact N-O 3.23Å; S194-E197 VanDerWaalsContact N-O 3.11Å; S194-E197 PolarHBondContact OG-N 2.88Å
195D93.2Very high97.2Very high155 Ų15561.1 Ų61.183%0.82931%0.308SS*.SBendtrans-65.1-10.3172.6-64.9-20.9000113.4
196H95.2Very high97.2Very high142 Ų14254.7 Ų54.766%0.65729%0.287SS*.SBendtrans-116-16.4-175.1-56.3-45.4000113.6S194 P249 S250S194-H196 PolarHBondContact O-N 3.22Å; S194-H196 VanDerWaalsContact O-N 3.14Å; S194-H196 PolarHBondContact OG-N 3.49Å; H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.49Å; H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.43Å
197E96.8Very high97.2Very high90 Ų9053 Ų5342%0.42128%0.276SS..EExtended strand (participates in β ladder)trans-144.5147-170.3-66.9-178.4157.100112.7I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 2.96Å; S194-E197 PolarHBondContact N-O 3.23Å; S194-E197 VanDerWaalsContact N-O 3.11Å; S194-E197 PolarHBondContact OG-N 2.88Å; E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.23Å; E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.47Å; E197-S250 PolarHBondContact N-OG 3.04Å
198A97.5Very high97.2Very high0 Ų049.4 Ų49.40%026%0.259CS..EExtended strand (participates in β ladder)trans-136.4153.9171.500000111.1H190 H191 V247 V248H190-A198 WeakPolarHBondContact NE2-CB 3.35Å; H191-A198 CarbonylContact O-C 3.57Å; H191-A198 WeakPolarHBondContact O-CA 3.43Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å; A198-V248 PolarHBondContact N-O 3.28Å; A198-V248 PolarHBondContact O-N 3.37Å
199T98.3Very high97.3Very high20 Ų2048.8 Ų48.812%0.12326%0.258CS..EExtended strand (participates in β ladder)trans-90.4122168.2-56.40000109.8H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.15Å; H191-T199 PolarHBondContact N-O 3.41Å; H191-T199 PolarHBondContact O-N 2.93Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.16Å; T199-A245 HydrophobicContact CG2-CB 3.87Å; T199-V246 WeakPolarHBondContact CA-O 3.18Å
200L98.4Very high97.3Very high0 Ų048 Ų480%026%0.255CS..EExtended strand (participates in β ladder)trans-93.2122.7162.4-65-178000108.9M188 H190 W216 A245 V246 V248 E253 W273M188-L200 HydrophobicContact CE-CD1 4.35Å; M188-L200 HydrophobicContact CE-CD2 4.32Å; H190-L200 HydrophobicContact CB-CD2 4.07Å; L200-W216 HydrophobicContact CB-CH2 3.65Å; L200-W216 HydrophobicContact CB-CZ2 3.84Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.27Å; L200-A245 CarbonylContact O-C 3.55Å; L200-A245 WeakPolarHBondContact O-CA 3.4Å; L200-V246 HydrophobicContact CB-CG2 4.22Å; L200-V246 PolarHBondContact N-O 2.72Å; L200-V246 PolarHBondContact O-N 2.91Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.96Å; L200-V248 HydrophobicContact CG-CG1 4.22Å; L200-V248 HydrophobicContact CG-CG2 3.8Å; L200-E253 HydrophobicContact CD1-CB 4.14Å; L200-E253 HydrophobicContact CD1-CG 4.5Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CG 4.09Å
201R98.6Very high97.4Very high51 Ų5152.4 Ų52.419%0.19228%0.276CS..EExtended strand (participates in β ladder)trans-119.8121.5176-178.8-178.1-61.7113.82.9110.5M188 T189 H191 W203 W243 A244 A245M188-R201 WeakPolarHBondContact CA-O 3.34Å; T189-R201 PolarHBondContact N-O 3.49Å; T189-R201 PolarHBondContact O-N 2.87Å; T189-R201 WeakPolarHBondContact OG1-CB 3.04Å; T189-R201 PolarHBondContact OG1-O 3.28Å; H191-R201 PolarHBondContact CE1-NH1 2.92Å; H191-R201 VanDerWaalsContact CE1-NH1 3.32Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.92Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A244 WeakPolarHBondContact CA-O 3.41Å; R201-A245 HydrophobicContact CB-CB 4Å; R201-A245 HydrophobicContact CG-CB 4.15Å
202C98.5Very high97.4Very high0 Ų049 Ų490%026%0.26CS..EExtended strand (participates in β ladder)trans-95122.8175.5-175.60000109.6M188 W216 W243 A244 C258M188-C202 HydrophobicContact CG-CB 4.46Å; C202-W216 HydrophobicContact CB-CZ2 3.69Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.4Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.44Å; C202-A244 PolarHBondContact N-O 3.15Å; C202-A244 PolarHBondContact O-N 2.86Å; C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.06Å; C202-C258 WeakPolarHBondContact SG-CB 3.4Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.38Å
203W98.6Very high97.6Very high47 Ų4747 Ų4718%0.17825%0.246CC..EExtended strand (participates in β ladder)trans-105.5142.1-178.9-70.391.1000110.9T186 H187 T189 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.43Å; H187-W203 AromaticContact CD2-CD1 3.98Å; H187-W203 WeakPolarHBondContact CE1-CB 3.29Å; H187-W203 AromaticContact CE1-CD1 3.85Å; H187-W203 AromaticContact CE1-CG 3.57Å; H187-W203 PolarHBondContact N-O 3.21Å; H187-W203 AromaticContact NE2-CD1 3.46Å; H187-W203 AromaticContact NE2-CG 3.66Å; H187-W203 PolarHBondContact O-N 3.05Å; T189-W203 PolarHBondContact OG1-NE1 3.03Å; R201-W203 HydrophobicContact CG-CZ2 4.42Å; W203-L205 HydrophobicContact CE3-CD2 3.92Å; W203-L205 HydrophobicContact CZ3-CD2 4.46Å; W203-W243 HydrophobicContact CD2-CB 3.91Å; W203-W243 HydrophobicContact CD2-CG 4.45Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.87Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.38Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.19Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.21Å; W203-W243 AromaticContact CZ3-CD1 3.36Å; W203-W243 HydrophobicContact CZ3-CG 4.05Å
204A98.8Very high97.7Very high0 Ų042.6 Ų42.60%022%0.223CC..EExtended strand (participates in β ladder)trans-125.1122.316300000108P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.82Å; T186-A204 HydrophobicContact CG2-CB 4.4Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.5Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; A204-L214 HydrophobicContact CB-CD1 3.99Å; A204-L214 HydrophobicContact CB-CD2 4.12Å; A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.37Å; A204-K242 PolarHBondContact N-O 2.96Å; A204-K242 PolarHBondContact O-N 3.34Å; A204-K242 VanDerWaalsContact O-O 3.1Å
205L98.6Very high97.9Very high56 Ų5642.1 Ų42.129%0.29322%0.218SC..EExtended strand (participates in β ladder)trans-129.5149.4-175.7-59179000111.1K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.33Å; K185-L205 PolarHBondContact O-N 2.92Å; W203-L205 HydrophobicContact CE3-CD2 3.92Å; W203-L205 HydrophobicContact CZ3-CD2 4.46Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 3.1Å; L205-Q241 HydrophobicContact CD2-CB 3.54Å
206G98.3Very high98.1Very high24 Ų2434.8 Ų34.825%0.24718%0.179CC..EExtended strand (participates in β ladder)trans68.830.9167.700000113.9T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.46Å; G206-F240 PolarHBondContact N-O 3.4Å
207F98.6Very high98.3Very high0 Ų030 Ų300%016%0.157CC..EExtended strand (participates in β ladder)trans-101.5154-179.460.3-89.7000112.7D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 WeakPolarHBondContact O-CA 3.09Å; D182-F207 WeakPolarHBondContact O-CB 3.36Å; P184-F207 HydrophobicContact CB-CB 3.89Å; P184-F207 HydrophobicContact CB-CD1 3.97Å; P184-F207 HydrophobicContact CB-CG 4.2Å; A204-F207 HydrophobicContact CB-CD1 4.07Å; A204-F207 HydrophobicContact CB-CE1 3.86Å; A204-F207 WeakPolarHBondContact O-CE1 3.5Å; L205-F207 VanDerWaalsContact C-N 3.34Å; L205-F207 PolarHBondContact O-N 3.1Å; F207-P209 WeakPolarHBondContact CD2-O 3.39Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.99Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.43Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.13Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; F207-T239 CarbonylContact O-C 3.58Å; F207-T239 WeakPolarHBondContact O-CA 3.48Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.05Å; F207-F240 HydrophobicContact CD2-CB 3.91Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.47Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 2.86Å; F207-F240 PolarHBondContact O-N 2.88Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.76Å
208Y98.2Very high98.3Very high4 Ų429.2 Ų29.22%0.01615%0.15CC..BIsolated β-bridgetrans-151.5135.3173.6179.9-85.8000108.8D29 T30 R180 T181 D182 G238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.83Å; T30-Y208 PolarHBondContact OG1-OH 3.27Å; R180-Y208 HydrophobicContact CG-CD1 4.06Å; R180-Y208 WeakPolarHBondContact O-CD1 3.48Å; T181-Y208 CarbonylContact C-O 3.58Å; T181-Y208 WeakPolarHBondContact CA-O 3.19Å; T181-Y208 WeakPolarHBondContact CG2-O 3.42Å; D182-Y208 PolarHBondContact N-O 3.48Å; D182-Y208 PolarHBondContact O-N 3.4Å; D182-Y208 VanDerWaalsContact O-N 3.11Å; Y208-G238 VanDerWaalsContact CD2-O 3.32Å; Y208-G238 WeakPolarHBondContact CD2-O 3.46Å; Y208-F240 HydrophobicContact CD2-CD2 4.46Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.45Å; Y208-H262 PolarHBondContact O-CE1 2.82Å
209P97.8Very high98.3Very high20 Ų2034 Ų3413%0.1318%0.176CC..SBendcis-71.7-178.22.730.8-36.6000114D29 F207 E211 H262D29-P209 WeakPolarHBondContact OD2-CB 3.35Å; F207-P209 WeakPolarHBondContact CD2-O 3.39Å; P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.34Å; P209-H262 PolarHBondContact O-NE2 3.46Å
210A98Very high98.1Very high18 Ų1835.3 Ų35.315%0.14919%0.193CC..SBendtrans-70.2-22.8-176.300000113.9D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.45Å; D29-A210 PolarHBondContact OD2-N 2.96Å; A210-I212 PolarHBondContact O-N 3.1Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.73Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.8Å; A210-F240 HydrophobicContact CB-CZ 3.67Å
211E98.1Very high98Very high143 Ų14342.2 Ų42.267%0.66823%0.225SC*.  trans-66.7117.3-178.6-17357.8-142.600110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.29Å; P209-E211 PolarHBondContact O-N 3.34Å; E211-H262 PolarHBondContact O-CD2 2.84Å; E211-H262 VanDerWaalsContact O-CD2 3.26Å
212I98.6Very high98Very high11 Ų1144.2 Ų44.26%0.05624%0.24CC..  trans-152.6143.3-178.7-163.2171.6000109.7P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.95Å; P184-I212 HydrophobicContact CG-CD1 4.02Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; F207-I212 HydrophobicContact CD1-CD1 3.86Å; F207-I212 HydrophobicContact CD2-CB 4.24Å; F207-I212 HydrophobicContact CD2-CD1 3.99Å; F207-I212 HydrophobicContact CE1-CD1 3.79Å; F207-I212 HydrophobicContact CE1-CG2 4.43Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.95Å; F207-I212 HydrophobicContact CE2-CG1 4.43Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.97Å; F207-I212 HydrophobicContact CZ-CB 4.13Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.54Å; A210-I212 PolarHBondContact O-N 3.1Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.61Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.35Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.15Å
213T98.4Very high97.9Very high56 Ų5645.6 Ų45.634%0.34425%0.246SC..EExtended strand (participates in β ladder)trans-114.1123.2172.8-61.80000109.9T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 3.95Å; T213-V260 WeakPolarHBondContact O-CA 3.49Å; T213-Q261 PolarHBondContact N-O 2.83Å; T213-Q261 PolarHBondContact O-N 3.2Å
214L98.4Very high97.7Very high6 Ų648.5 Ų48.53%0.03127%0.27CS..EExtended strand (participates in β ladder)trans-118.1120.6171.8-85.762.8000108A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.99Å; A204-L214 HydrophobicContact CB-CD2 4.12Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.6Å; I212-L214 HydrophobicContact CG1-CD1 3.61Å; I212-L214 HydrophobicContact CG2-CD1 4.06Å; L214-L229 HydrophobicContact CB-CD1 4.21Å; L214-K242 HydrophobicContact CD1-CD 4.26Å; L214-K242 HydrophobicContact CD2-CB 4.31Å; L214-K242 HydrophobicContact CD2-CD 4.5Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L214-A244 HydrophobicContact CB-CB 4.02Å; L214-A244 HydrophobicContact CD2-CB 4.33Å; L214-H259 WeakPolarHBondContact CA-O 3.23Å; L214-V260 HydrophobicContact CD1-CG1 4.13Å; L214-V260 HydrophobicContact CG-CG2 4.34Å
215T98.3Very high97.5Very high41 Ų4157.6 Ų57.625%0.25231%0.312SS..EExtended strand (participates in β ladder)trans-130.9149.3176.257.80000111.4T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 3.95Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.48Å; T215-H259 PolarHBondContact N-O 2.72Å; T215-H259 PolarHBondContact O-N 3.03Å
216W98.4Very high97.2Very high2 Ų260.3 Ų60.31%0.00833%0.327CS..EExtended strand (participates in β ladder)trans-104.3136.8170.3-83104.5000110.1M188 L200 C202 Q223 A244 V246 T257 C258M188-W216 HydrophobicContact CE-CH2 3.49Å; M188-W216 VanDerWaalsContact CE-CH2 3.49Å; M188-W216 HydrophobicContact CE-CZ2 4.4Å; M188-W216 HydrophobicContact CE-CZ3 4.27Å; M188-W216 HydrophobicContact SD-CH2 3.96Å; L200-W216 HydrophobicContact CB-CH2 3.65Å; L200-W216 HydrophobicContact CB-CZ2 3.84Å; L200-W216 HydrophobicContact CB-CZ3 4.47Å; L200-W216 HydrophobicContact CD1-CH2 4.08Å; L200-W216 HydrophobicContact CD1-CZ3 4.27Å; C202-W216 HydrophobicContact CB-CZ2 3.69Å; W216-Q223 HydrophobicContact CB-CB 4.26Å; W216-Q223 PolarHBondContact O-N 3.38Å; W216-A244 VanDerWaalsContact NE1-C 3.34Å; W216-A244 PolarHBondContact NE1-O 3.14Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.48Å; W216-V246 HydrophobicContact CD2-CG1 4.29Å; W216-V246 HydrophobicContact CD2-CG2 3.63Å; W216-V246 HydrophobicContact CE3-CG2 3.96Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CH2-CG2 4.49Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.4Å; W216-T257 WeakPolarHBondContact CA-O 3.41Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; W216-C258 HydrophobicContact CD2-CB 4.21Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4.04Å; W216-C258 HydrophobicContact CZ2-CB 4.07Å; W216-C258 HydrophobicContact CZ3-CB 4.08Å
217Q98.4Very high97.2Very high42 Ų4260.3 Ų60.320%0.19632%0.322CS..EExtended strand (participates in β ladder)trans-120.6144.7170.5-69.6-174.8-9.200110.3E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.55Å; Q217-E221 WeakPolarHBondContact CA-O 3.28Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.19Å; Q217-D222 PolarHBondContact NE2-OD1 3.08Å; Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.34Å; Q217-T257 PolarHBondContact N-O 3.18Å; Q217-T257 PolarHBondContact O-N 2.91Å; Q217-H259 PolarHBondContact OE1-CE1 3.42Å; Q217-H259 PolarHBondContact OE1-NE2 2.99Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.16Å
218R97.9Very high97.2Very high72 Ų7265.8 Ų65.827%0.27235%0.348SS..EExtended strand (participates in β ladder)trans-116.4119.1167.4-176.1-172.3-176.6178.5-1.1107.9G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 3.12Å; R218-E221 PolarHBondContact N-O 3.21Å; R218-E221 PolarHBondContact O-N 3.35Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; R218-E252 IonicContact CZ-OE2 2.98Å; R218-E252 IonicContact NE-OE2 3.68Å; R218-E252 IonicContact NH2-OE1 2.84Å; R218-E252 IonicContact NH2-OE2 3.98Å; R218-E252 PolarHBondContact NH2-OE2 3.04Å; R218-R255 WeakPolarHBondContact CA-O 3.27Å; R218-R255 HydrophobicContact CG-CB 4.41Å; R218-Y256 HydrophobicContact CB-CD1 4.01Å; R218-Y256 HydrophobicContact CB-CE1 3.77Å; R218-Y256 WeakPolarHBondContact CD-OH 3.36Å; R218-Y256 HydrophobicContact CG-CD1 4.34Å; R218-Y256 HydrophobicContact CG-CE1 3.9Å; R218-Y256 HydrophobicContact CG-CE2 4.15Å; R218-Y256 PolarHBondContact NE-OH 3.14Å
219D96.7Very high97.1Very high101 Ų10169.8 Ų69.854%0.5437%0.369SS..THydrogen-bonded Turntrans51.128.3-175-52.5-52000114.2R255D219-R255 PolarHBondContact N-O 3.47Å; D219-R255 WeakPolarHBondContact OD1-CB 3.48Å; D219-R255 IonicContact OD1-NE 3.52Å; D219-R255 PolarHBondContact OD1-NE 3.15Å; D219-R255 IonicContact OD2-CZ 3.49Å; D219-R255 IonicContact OD2-NE 3.67Å; D219-R255 PolarHBondContact OD2-NE 3.43Å; D219-R255 IonicContact OD2-NH2 2.68Å; D219-R255 PolarHBondContact OD2-NH2 3.48Å
220G94.2Very high97.1Very high47 Ų4770.4 Ų70.449%0.48537%0.373SS..THydrogen-bonded Turntrans92.2-1.7-177.900000115.6R218R218-G220 PolarHBondContact O-N 3.12Å
221E97.3Very high97.1Very high145 Ų14577.9 Ų77.968%0.67840%0.404SS*.EExtended strand (participates in β ladder)trans-99.4129.2177.4-63.1-172.7172.400112.1Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.55Å; Q217-E221 WeakPolarHBondContact CA-O 3.28Å; R218-E221 PolarHBondContact N-O 3.21Å; R218-E221 PolarHBondContact O-N 3.35Å; E221-Q223 PolarHBondContact O-NE2 3.49Å
222D97.3Very high97.1Very high93 Ų9373.2 Ų73.250%0.49739%0.385SS..EExtended strand (participates in β ladder)trans-62.8133.4-178.6-71.4-20.2000112.4Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.19Å; Q217-D222 PolarHBondContact NE2-OD1 3.08Å
223Q96.9Very high97.1Very high29 Ų2977.2 Ų77.214%0.13640%0.4CS..  trans-103.141.3-177.2-58-60.1-7000112.1W216 R218 E221 Q225 D226 T227 V246W216-Q223 HydrophobicContact CB-CB 4.26Å; W216-Q223 PolarHBondContact O-N 3.38Å; R218-Q223 HydrophobicContact CB-CG 3.99Å; E221-Q223 PolarHBondContact O-NE2 3.49Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.87Å; Q223-D226 PolarHBondContact O-N 3.18Å; Q223-T227 WeakPolarHBondContact O-CB 3.4Å; Q223-T227 PolarHBondContact O-N 2.83Å; Q223-T227 PolarHBondContact O-OG1 2.65Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å
224T94.1Very high97.1Very high109 Ų10979 Ų7967%0.66941%0.413SS*.THydrogen-bonded Turntrans-59.4-35.9-169.8-49.50000113.9
225Q94.6Very high97.1Very high190 Ų19081.1 Ų81.189%0.88843%0.431SS*.THydrogen-bonded Turntrans-75.8-30.9-179.3-66.2-173.4-3.100112.8Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.87Å
226D93.6Very high96.9Very high114 Ų11482.8 Ų82.861%0.6146%0.456SS*.THydrogen-bonded Turntrans-95.8-1.8-176.8-55.2-59.7000112.7Q223Q223-D226 PolarHBondContact O-N 3.18Å
227T97.4Very high96.7Very high24 Ų2488 Ų8815%0.14749%0.485CS..  trans-90.4119.6179.1-62.60000110.9Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.4Å; Q223-T227 PolarHBondContact O-N 2.83Å; Q223-T227 PolarHBondContact O-OG1 2.65Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 2.83Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 WeakPolarHBondContact CA-O 3.42Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.2Å
228E97.9Very high96.5Very high114 Ų11488 Ų8853%0.53350%0.495SS..EExtended strand (participates in β ladder)trans-76.5108.7162.4-172.1-174.7-17200109W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.83Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact O-CZ3 3.33Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.34Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.48Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.33Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.17Å; E228-A245 PolarHBondContact O-N 2.9Å
229L97.8Very high96.5Very high89 Ų8985.2 Ų85.247%0.46649%0.486SS..EExtended strand (participates in β ladder)trans-114.9119.2179.7-171.969.6000110L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.21Å; T227-L229 HydrophobicContact CG2-CB 4.35Å; T227-L229 PolarHBondContact O-N 2.83Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; L229-A244 HydrophobicContact CD1-CB 3.6Å
230V97.6Very high96.6Very high33 Ų3381.8 Ų81.820%0.247%0.467CS..PPolyproline II helixtrans-82.2153.7175-65.80000112.2K242 W243V230-K242 HydrophobicContact CG2-CG 4.4Å; V230-K242 WeakPolarHBondContact O-CE 2.85Å; V230-K242 PolarHBondContact O-NZ 2.8Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.19Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.47Å; V230-W243 WeakPolarHBondContact CG2-O 3.32Å; V230-W243 PolarHBondContact N-O 2.89Å
231E97.6Very high96.8Very high175 Ų17581.7 Ų81.782%0.81845%0.453SS*.PPolyproline II helixtrans-55.7145.8166.6-68.4-174.117300111.1R233E231-R233 PolarHBondContact O-N 3.08Å
232T98.4Very high96.9Very high44 Ų4475.8 Ų75.827%0.2743%0.425SS..PPolyproline II helixtrans-66.8128.1172.6-57.50000108.1F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.04Å; F207-T232 HydrophobicContact CZ-CG2 3.86Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; T232-F240 HydrophobicContact CG2-CB 3.82Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; T232-K242 WeakPolarHBondContact OG1-CD 3.2Å; T232-K242 PolarHBondContact OG1-NZ 3.07Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
233R98.2Very high97Very high95 Ų9572.5 Ų72.536%0.35841%0.406SS..EExtended strand (participates in β ladder)trans-126.7145.1-173.367.8-169.4-178.4-169.22.5111.4E231 F240 Q241E231-R233 PolarHBondContact O-N 3.08Å; R233-F240 WeakPolarHBondContact O-CA 3.35Å; R233-Q241 HydrophobicContact CG-CG 3.55Å; R233-Q241 PolarHBondContact N-O 3.13Å; R233-Q241 WeakPolarHBondContact O-CG 3.44Å; R233-Q241 PolarHBondContact O-N 2.92Å
234P97.9Very high97Very high95 Ų9571.1 Ų71.162%0.61740%0.4SS*.EExtended strand (participates in β ladder)trans-69145179.328.9-34.8000111.1F240P234-F240 HydrophobicContact CB-CE1 4.36Å
235A97.5Very high97.2Very high49 Ų4966 Ų6641%0.40537%0.369SS..  trans-88.2-17.4172.700000112.9D237 T239A235-D237 WeakPolarHBondContact CB-OD1 3.47Å; A235-T239 PolarHBondContact N-O 3.24Å
236G95.3Very high97.4Very high77 Ų7757.2 Ų57.279%0.79433%0.328SS*.SBendtrans95.5-6.1179.300000114.9
237D94.8Very high97.6Very high112 Ų11255.3 Ų55.360%0.59932%0.32SS*.SBendtrans-106.813.5177.261.80.4000112.9A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.47Å; D237-T239 WeakPolarHBondContact OD1-CB 3.47Å; D237-T239 PolarHBondContact OD1-N 3.21Å; D237-T239 PolarHBondContact OD1-OG1 3.45Å
238G93.9Very high97.6Very high40 Ų4054.1 Ų54.141%0.41231%0.313SS..SBendtrans85.55.9-173.700000114.3Y208Y208-G238 VanDerWaalsContact CD2-O 3.32Å; Y208-G238 WeakPolarHBondContact CD2-O 3.46Å
239T98Very high97.6Very high15 Ų1550.8 Ų50.89%0.09230%0.301CS..  trans-110.1173.2171.673.80000112.3G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.46Å; F207-T239 CarbonylContact O-C 3.58Å; F207-T239 WeakPolarHBondContact O-CA 3.48Å; A235-T239 PolarHBondContact N-O 3.24Å; D237-T239 WeakPolarHBondContact OD1-CB 3.47Å; D237-T239 PolarHBondContact OD1-N 3.21Å; D237-T239 PolarHBondContact OD1-OG1 3.45Å
240F98.6Very high97.5Very high29 Ų2949.3 Ų49.313%0.12730%0.298CS..EExtended strand (participates in β ladder)trans-120.8162.6-178.5-63.8-86.6000112.2D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.79Å; D29-F240 HydrophobicContact CB-CZ 3.75Å; G206-F240 PolarHBondContact N-O 3.4Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.05Å; F207-F240 HydrophobicContact CD2-CB 3.91Å; F207-F240 HydrophobicContact CE1-CB 4.22Å; F207-F240 WeakPolarHBondContact CE1-O 3.47Å; F207-F240 HydrophobicContact CE2-CB 3.45Å; F207-F240 VanDerWaalsContact CE2-CB 3.45Å; F207-F240 HydrophobicContact CE2-CG 4.43Å; F207-F240 HydrophobicContact CG-CB 4.44Å; F207-F240 HydrophobicContact CZ-CB 3.61Å; F207-F240 PolarHBondContact N-O 2.86Å; F207-F240 PolarHBondContact O-N 2.88Å; Y208-F240 HydrophobicContact CD2-CD2 4.46Å; Y208-F240 HydrophobicContact CD2-CE2 4Å; Y208-F240 HydrophobicContact CE2-CE2 4.45Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.73Å; A210-F240 HydrophobicContact CB-CE1 3.7Å; A210-F240 HydrophobicContact CB-CE2 3.67Å; A210-F240 HydrophobicContact CB-CG 3.8Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; T232-F240 HydrophobicContact CG2-CB 3.82Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; R233-F240 WeakPolarHBondContact O-CA 3.35Å; P234-F240 HydrophobicContact CB-CE1 4.36Å
241Q98.6Very high97.4Very high44 Ų4451 Ų5121%0.20632%0.323CS..EExtended strand (participates in β ladder)trans-140.3147.3173.947168.5-27.200110.3A204 L205 R233A204-Q241 VanDerWaalsContact O-CA 3.3Å; A204-Q241 WeakPolarHBondContact O-CA 3.37Å; L205-Q241 HydrophobicContact CD2-CB 3.54Å; R233-Q241 HydrophobicContact CG-CG 3.55Å; R233-Q241 PolarHBondContact N-O 3.13Å; R233-Q241 WeakPolarHBondContact O-CG 3.44Å; R233-Q241 PolarHBondContact O-N 2.92Å
242K98.8Very high97.3Very high21 Ų2145.2 Ų45.29%0.09130%0.295CS..EExtended strand (participates in β ladder)trans-151.7154.1176.9-162.2-176.7-170.968.40109.1A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 2.96Å; A204-K242 PolarHBondContact O-N 3.34Å; A204-K242 VanDerWaalsContact O-O 3.1Å; F207-K242 HydrophobicContact CE1-CB 4.34Å; F207-K242 HydrophobicContact CZ-CB 4.11Å; I212-K242 HydrophobicContact CG2-CB 4.3Å; I212-K242 HydrophobicContact CG2-CD 3.62Å; L214-K242 HydrophobicContact CD1-CD 4.26Å; L214-K242 HydrophobicContact CD2-CB 4.31Å; L214-K242 HydrophobicContact CD2-CD 4.5Å; L214-K242 HydrophobicContact CD2-CG 4.38Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; V230-K242 HydrophobicContact CG2-CG 4.4Å; V230-K242 WeakPolarHBondContact O-CE 2.85Å; V230-K242 PolarHBondContact O-NZ 2.8Å; T232-K242 WeakPolarHBondContact OG1-CD 3.2Å; T232-K242 PolarHBondContact OG1-NZ 3.07Å; T232-K242 VanDerWaalsContact OG1-NZ 3.14Å
243W98.6Very high97.3Very high24 Ų2444 Ų449%0.09129%0.287CS..EExtended strand (participates in β ladder)trans-142.1155.8167.959.8-98.4000111.4R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.13Å; R201-W243 HydrophobicContact CG-CE3 3.92Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.51Å; C202-W243 WeakPolarHBondContact O-CA 3.4Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.44Å; W203-W243 HydrophobicContact CD2-CB 3.91Å; W203-W243 HydrophobicContact CD2-CG 4.45Å; W203-W243 HydrophobicContact CE3-CB 3.82Å; W203-W243 AromaticContact CE3-CD1 3.87Å; W203-W243 HydrophobicContact CE3-CG 4.17Å; W203-W243 HydrophobicContact CG-CB 4.38Å; W203-W243 AromaticContact CH2-CD1 3.55Å; W203-W243 HydrophobicContact CH2-CG 4.19Å; W203-W243 HydrophobicContact CZ2-CG 4.46Å; W203-W243 HydrophobicContact CZ3-CB 4.21Å; W203-W243 AromaticContact CZ3-CD1 3.36Å; W203-W243 HydrophobicContact CZ3-CG 4.05Å; E228-W243 HydrophobicContact CB-CZ3 4.15Å; E228-W243 HydrophobicContact CG-CH2 3.83Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact O-CZ3 3.33Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.34Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.48Å; V230-W243 HydrophobicContact CB-CZ2 4.42Å; V230-W243 HydrophobicContact CG1-CD2 3.96Å; V230-W243 HydrophobicContact CG1-CE3 4.35Å; V230-W243 HydrophobicContact CG1-CH2 3.65Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.19Å; V230-W243 HydrophobicContact CG2-CD2 3.81Å; V230-W243 HydrophobicContact CG2-CG 3.75Å; V230-W243 HydrophobicContact CG2-CZ2 4.47Å; V230-W243 WeakPolarHBondContact CG2-O 3.32Å; V230-W243 PolarHBondContact N-O 2.89Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.62Å
244A98.5Very high97.2Very high0 Ų044.8 Ų44.80%029%0.294CS..EExtended strand (participates in β ladder)trans-128.1133.717300000108.4R201 C202 L214 W216 T227 E228 L229R201-A244 WeakPolarHBondContact CA-O 3.41Å; C202-A244 PolarHBondContact N-O 3.15Å; C202-A244 PolarHBondContact O-N 2.86Å; L214-A244 HydrophobicContact CB-CB 4.02Å; L214-A244 HydrophobicContact CD2-CB 4.33Å; W216-A244 VanDerWaalsContact NE1-C 3.34Å; W216-A244 PolarHBondContact NE1-O 3.14Å; T227-A244 HydrophobicContact CG2-CB 3.91Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.33Å; L229-A244 HydrophobicContact CD1-CB 3.6Å
245A98.4Very high97.2Very high2 Ų244.9 Ų44.92%0.01728%0.283CS..EExtended strand (participates in β ladder)trans-128147.1179.600000112.2T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.87Å; L200-A245 CarbonylContact O-C 3.55Å; L200-A245 WeakPolarHBondContact O-CA 3.4Å; R201-A245 HydrophobicContact CB-CB 4Å; R201-A245 HydrophobicContact CG-CB 4.15Å; T227-A245 CarbonylContact C-O 3.57Å; T227-A245 WeakPolarHBondContact CA-O 3.42Å; E228-A245 HydrophobicContact CB-CB 4.46Å; E228-A245 PolarHBondContact N-O 3.17Å; E228-A245 PolarHBondContact O-N 2.9Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.62Å
246V98.3Very high97.2Very high5 Ų543 Ų433%0.0327%0.265CS..EExtended strand (participates in β ladder)trans-131.9145.1172.6-72.70000109.1T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.18Å; L200-V246 HydrophobicContact CB-CG2 4.22Å; L200-V246 PolarHBondContact N-O 2.72Å; L200-V246 PolarHBondContact O-N 2.91Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.48Å; W216-V246 HydrophobicContact CD2-CG1 4.29Å; W216-V246 HydrophobicContact CD2-CG2 3.63Å; W216-V246 HydrophobicContact CE3-CG2 3.96Å; W216-V246 HydrophobicContact CG-CB 4.4Å; W216-V246 HydrophobicContact CG-CG1 3.62Å; W216-V246 HydrophobicContact CG-CG2 3.88Å; W216-V246 HydrophobicContact CH2-CG2 4.49Å; W216-V246 HydrophobicContact CZ2-CG2 4.23Å; W216-V246 HydrophobicContact CZ3-CG2 4.4Å; Q223-V246 HydrophobicContact CB-CG1 4.4Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.2Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V246-Y256 HydrophobicContact CG2-CD1 4.09Å
247V98.1Very high97.4Very high74 Ų7439.6 Ų39.645%0.44823%0.229SC..EExtended strand (participates in β ladder)trans-86.7127.2168.1-179.80000107.7I193 E197 A198I193-V247 HydrophobicContact CD1-CG1 3.95Å; I193-V247 HydrophobicContact CD1-CG2 4Å; E197-V247 HydrophobicContact CB-CG1 4.02Å; E197-V247 HydrophobicContact CG-CG1 4.23Å; A198-V247 WeakPolarHBondContact O-CA 3.47Å
248V97.5Very high97.5Very high0 Ų034.3 Ų34.30%020%0.201CC..EExtended strand (participates in β ladder)trans-125.4145.7-176-540000110.7E197 A198 L200 V246 E253 Y256E197-V248 VanDerWaalsContact CA-O 3.3Å; E197-V248 WeakPolarHBondContact CA-O 3.47Å; A198-V248 PolarHBondContact N-O 3.28Å; A198-V248 PolarHBondContact O-N 3.37Å; L200-V248 HydrophobicContact CD1-CG1 3.98Å; L200-V248 HydrophobicContact CD1-CG2 3.96Å; L200-V248 HydrophobicContact CG-CG1 4.22Å; L200-V248 HydrophobicContact CG-CG2 3.8Å; V246-V248 HydrophobicContact CB-CG1 4.39Å; V246-V248 HydrophobicContact CG2-CG1 3.77Å; V248-E253 HydrophobicContact CG2-CG 4.05Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.73Å; V248-Y256 HydrophobicContact CG1-CD2 3.57Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.5Å; V248-Y256 VanDerWaalsContact CG1-CE2 3.5Å; V248-Y256 HydrophobicContact CG1-CG 3.69Å
249P97.5Very high97.7Very high44 Ų4434 Ų3429%0.28619%0.189SC..EExtended strand (participates in β ladder)trans-63140.3170.3-20.632.7000111.3H196 G251 E252H196-P249 CarbonylContact O-C 3.56Å; H196-P249 VanDerWaalsContact O-CA 3.32Å; H196-P249 WeakPolarHBondContact O-CA 3.49Å; P249-G251 PolarHBondContact O-N 2.87Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.1Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 2.87Å
250S95.3Very high97.8Very high58 Ų5833.3 Ų33.341%0.40618%0.184SC..THydrogen-bonded Turntrans-59.7129.7176.1-62.30000111.2H196 E197 E253H196-S250 VanDerWaalsContact C-OG 3.24Å; H196-S250 PolarHBondContact O-N 3.43Å; E197-S250 PolarHBondContact N-OG 3.04Å; S250-E253 WeakPolarHBondContact CA-OE1 3.28Å
251G95Very high97.8Very high69 Ų6937 Ų3771%0.71120%0.202SC*.THydrogen-bonded Turntrans89.2-6-17600000114.7P249 E253P249-G251 PolarHBondContact O-N 2.87Å; G251-E253 WeakPolarHBondContact CA-OE2 3.47Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.43Å; G251-E253 PolarHBondContact N-OE2 3.3Å
252E97.2Very high97.8Very high52 Ų5235.6 Ų35.624%0.24320%0.195CC..  trans-100.94.6175.5-66-160.8-161.800113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 2.98Å; R218-E252 IonicContact NE-OE2 3.68Å; R218-E252 IonicContact NH2-OE1 2.84Å; R218-E252 IonicContact NH2-OE2 3.98Å; R218-E252 PolarHBondContact NH2-OE2 3.04Å; P249-E252 HydrophobicContact CB-CB 4.32Å; P249-E252 HydrophobicContact CB-CG 4.1Å; P249-E252 WeakPolarHBondContact O-CB 3.38Å; P249-E252 PolarHBondContact O-N 2.87Å; E252-Q254 PolarHBondContact O-N 3.46Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 WeakPolarHBondContact O-CB 3.06Å; E252-R255 PolarHBondContact O-N 2.95Å; E252-R255 IonicContact OE1-NH1 3.33Å; E252-R255 IonicContact OE2-CZ 2.67Å; E252-R255 IonicContact OE2-NE 3.65Å; E252-R255 IonicContact OE2-NH1 3.94Å; E252-R255 PolarHBondContact OE2-NH1 2.78Å; E252-Y256 HydrophobicContact CB-CE2 4.28Å; E252-Y256 VanDerWaalsContact O-CD2 3.31Å; E252-Y256 WeakPolarHBondContact O-CD2 3.2Å
253E96.6Very high97.7Very high20 Ų2041.5 Ų41.59%0.09322%0.223CC..G310 helixtrans-56.6-35.3-170.5-58.781.6-178.900112.5H190 L200 V248 S250 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 2.7Å; L200-E253 HydrophobicContact CD1-CB 4.14Å; L200-E253 HydrophobicContact CD1-CG 4.5Å; L200-E253 HydrophobicContact CD2-CG 4.37Å; V248-E253 HydrophobicContact CG2-CG 4.05Å; S250-E253 WeakPolarHBondContact CA-OE1 3.28Å; G251-E253 WeakPolarHBondContact CA-OE2 3.47Å; G251-E253 VanDerWaalsContact N-CD 3.32Å; G251-E253 PolarHBondContact N-OE1 3.43Å; G251-E253 PolarHBondContact N-OE2 3.3Å; E253-R255 PolarHBondContact O-N 3.04Å; E253-Y256 PolarHBondContact O-N 3.11Å; E253-Y256 VanDerWaalsContact O-N 3.14Å; E253-W273 HydrophobicContact CB-CD2 4.5Å; E253-W273 HydrophobicContact CB-CE3 3.56Å; E253-W273 HydrophobicContact CB-CZ3 4.12Å; E253-W273 HydrophobicContact CG-CE3 3.71Å; E253-W273 HydrophobicContact CG-CZ3 3.89Å
254Q96.7Very high97.6Very high110 Ų11041.2 Ų41.251%0.51423%0.228SC..G310 helixtrans-70-16.6-179.9-64.6-58.2-46.300114.4E252 W273E252-Q254 PolarHBondContact O-N 3.46Å; E252-Q254 VanDerWaalsContact O-N 3.08Å; Q254-W273 PolarHBondContact NE2-O 3.2Å
255R97.7Very high97.5Very high98 Ų9842.4 Ų42.437%0.3723%0.234SC..G310 helixtrans-75.5-16.7173.8-63.7174.767.5179.85.9112R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.27Å; R218-R255 HydrophobicContact CG-CB 4.41Å; D219-R255 PolarHBondContact N-O 3.47Å; D219-R255 WeakPolarHBondContact OD1-CB 3.48Å; D219-R255 IonicContact OD1-NE 3.52Å; D219-R255 PolarHBondContact OD1-NE 3.15Å; D219-R255 IonicContact OD2-CZ 3.49Å; D219-R255 IonicContact OD2-NE 3.67Å; D219-R255 PolarHBondContact OD2-NE 3.43Å; D219-R255 IonicContact OD2-NH2 2.68Å; D219-R255 PolarHBondContact OD2-NH2 3.48Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 WeakPolarHBondContact O-CB 3.06Å; E252-R255 PolarHBondContact O-N 2.95Å; E252-R255 IonicContact OE1-NH1 3.33Å; E252-R255 IonicContact OE2-CZ 2.67Å; E252-R255 IonicContact OE2-NE 3.65Å; E252-R255 IonicContact OE2-NH1 3.94Å; E252-R255 PolarHBondContact OE2-NH1 2.78Å; E253-R255 PolarHBondContact O-N 3.04Å
256Y98.2Very high97.5Very high8 Ų848.8 Ų48.83%0.03128%0.276CS..EExtended strand (participates in β ladder)trans-98.3132.4-176.7-66.2-98.2000111.4Q217 R218 V246 V248 E252 E253Q217-Y256 CarbonylContact O-C 3.53Å; Q217-Y256 VanDerWaalsContact O-CA 3.23Å; Q217-Y256 WeakPolarHBondContact O-CA 3.34Å; R218-Y256 HydrophobicContact CB-CD1 4.01Å; R218-Y256 HydrophobicContact CB-CE1 3.77Å; R218-Y256 WeakPolarHBondContact CD-OH 3.36Å; R218-Y256 HydrophobicContact CG-CD1 4.34Å; R218-Y256 HydrophobicContact CG-CE1 3.9Å; R218-Y256 HydrophobicContact CG-CE2 4.15Å; R218-Y256 PolarHBondContact NE-OH 3.14Å; V246-Y256 HydrophobicContact CG2-CD1 4.09Å; V248-Y256 HydrophobicContact CB-CD2 4.01Å; V248-Y256 HydrophobicContact CB-CE2 3.66Å; V248-Y256 HydrophobicContact CG1-CD1 3.73Å; V248-Y256 HydrophobicContact CG1-CD2 3.57Å; V248-Y256 HydrophobicContact CG1-CE1 3.64Å; V248-Y256 HydrophobicContact CG1-CE2 3.5Å; V248-Y256 VanDerWaalsContact CG1-CE2 3.5Å; V248-Y256 HydrophobicContact CG1-CG 3.69Å; E252-Y256 HydrophobicContact CB-CE2 4.28Å; E252-Y256 VanDerWaalsContact O-CD2 3.31Å; E252-Y256 WeakPolarHBondContact O-CD2 3.2Å; E253-Y256 PolarHBondContact O-N 3.11Å; E253-Y256 VanDerWaalsContact O-N 3.14Å
257T98.3Very high97.4Very high7 Ų755.8 Ų55.84%0.04331%0.305CS..EExtended strand (participates in β ladder)trans-124.5132.9174.643.50000110.9W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.41Å; W216-T257 VanDerWaalsContact CE3-C 3.4Å; W216-T257 VanDerWaalsContact CE3-O 3.32Å; Q217-T257 PolarHBondContact N-O 3.18Å; Q217-T257 PolarHBondContact O-N 2.91Å; T257-H259 WeakPolarHBondContact CB-NE2 3.48Å; T257-H259 PolarHBondContact O-CD2 3.19Å; T257-H259 PolarHBondContact OG1-NE2 3.08Å; T257-T270 HydrophobicContact CG2-CG2 3.81Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.31Å; T257-L271 WeakPolarHBondContact CA-O 3.48Å; T257-R272 HydrophobicContact CG2-CG 3.5Å
258C98.5Very high97.4Very high0 Ų055.9 Ų55.90%031%0.308CS..EExtended strand (participates in β ladder)trans-91.4130.51671750000109.8M188 C202 T215 W216 T270 L271M188-C258 HydrophobicContact SD-CB 4.49Å; C202-C258 HydrophobicContact CB-CB 3.47Å; C202-C258 VanDerWaalsContact CB-CB 3.47Å; C202-C258 WeakPolarHBondContact CB-SG 3.06Å; C202-C258 WeakPolarHBondContact SG-CB 3.4Å; C202-C258 CovalentContact SG-SG 2.03Å; C202-C258 PolarHBondContact SG-SG 3.38Å; T215-C258 CarbonylContact O-C 3.53Å; T215-C258 WeakPolarHBondContact O-CA 3.48Å; W216-C258 HydrophobicContact CD2-CB 4.21Å; W216-C258 HydrophobicContact CE3-CB 4.17Å; W216-C258 HydrophobicContact CH2-CB 4.04Å; W216-C258 HydrophobicContact CZ2-CB 4.07Å; W216-C258 HydrophobicContact CZ3-CB 4.08Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.47Å; C258-L271 HydrophobicContact CB-CB 4.25Å; C258-L271 PolarHBondContact N-O 3.18Å; C258-L271 PolarHBondContact O-N 3.43Å
259H98.4Very high97.4Very high35 Ų3558.3 Ų58.316%0.16232%0.32CS..EExtended strand (participates in β ladder)trans-110.3130.5176.9-64.1-108.2000109.7L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.23Å; T215-H259 PolarHBondContact N-O 2.72Å; T215-H259 PolarHBondContact O-N 3.03Å; Q217-H259 PolarHBondContact OE1-CE1 3.42Å; Q217-H259 PolarHBondContact OE1-NE2 2.99Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.16Å; T257-H259 WeakPolarHBondContact CB-NE2 3.48Å; T257-H259 PolarHBondContact O-CD2 3.19Å; T257-H259 PolarHBondContact OG1-NE2 3.08Å; H259-L269 WeakPolarHBondContact CA-O 3.47Å; H259-T270 PolarHBondContact ND1-OG1 3.4Å
260V98.6Very high97.5Very high0 Ų060.2 Ų60.20%033%0.331CS..EExtended strand (participates in β ladder)trans-124.5122.6-177.7-1740000109.7P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.88Å; T186-V260 HydrophobicContact CG2-CB 4.35Å; T186-V260 HydrophobicContact CG2-CG1 4.09Å; T186-V260 HydrophobicContact CG2-CG2 3.99Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.36Å; T213-V260 WeakPolarHBondContact O-CA 3.49Å; L214-V260 HydrophobicContact CD1-CG1 4.13Å; L214-V260 HydrophobicContact CG-CG2 4.34Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; V260-P268 WeakPolarHBondContact O-CA 3.35Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.31Å; V260-L269 PolarHBondContact O-N 3.5Å; V260-L271 HydrophobicContact CG2-CD1 3.87Å
261Q98.6Very high97.5Very high106 Ų10659.1 Ų59.150%0.49532%0.321SS..EExtended strand (participates in β ladder)trans-118.9131.5173.7-53.7-177.37.300109.8I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.27Å; I212-Q261 WeakPolarHBondContact CG1-O 3.35Å; T213-Q261 PolarHBondContact N-O 2.83Å; T213-Q261 PolarHBondContact O-N 3.2Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.14Å
262H98.5Very high97.5Very high15 Ų1563.1 Ų63.17%0.06932%0.315CS..  trans-156.4145.3179.5-177-98.4000108.4D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 3.26Å; P184-H262 HydrophobicContact CG-CB 4.03Å; F207-H262 AromaticContact CD2-CD2 3.84Å; F207-H262 AromaticContact CD2-NE2 3.76Å; Y208-H262 PolarHBondContact O-CE1 2.82Å; P209-H262 PolarHBondContact O-NE2 3.46Å; E211-H262 PolarHBondContact O-CD2 2.84Å; E211-H262 VanDerWaalsContact O-CD2 3.26Å; I212-H262 HydrophobicContact CD1-CB 4.42Å; I212-H262 HydrophobicContact CG1-CB 4.15Å; H262-G264 PolarHBondContact ND1-N 3.31Å; H262-G264 PolarHBondContact O-N 3.24Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.49Å; H262-L265 PolarHBondContact O-N 3.26Å
263E96.7Very high97.2Very high144 Ų14467.6 Ų67.667%0.67333%0.329SS*.THydrogen-bonded Turntrans-58.6-32.4-178.1-175.8173.9-172.400112.7T181 L265T181-E263 HydrophobicContact CG2-CB 4.08Å; T181-E263 HydrophobicContact CG2-CG 4.24Å; E263-L265 PolarHBondContact O-N 3.33Å
264G96.4Very high97.2Very high19 Ų1970 Ų7020%0.19634%0.341CS..THydrogen-bonded Turntrans-72.9-8177.800000114.6H262H262-G264 PolarHBondContact ND1-N 3.31Å; H262-G264 PolarHBondContact O-N 3.24Å
265L98Very high97.3Very high25 Ų2567.9 Ų67.913%0.13133%0.332CS..  trans-93.5127.3176.9-66.6170.4000110P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.88Å; P183-L265 HydrophobicContact CB-CG 4.44Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.44Å; P184-L265 HydrophobicContact CG-CG 4.24Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; H262-L265 HydrophobicContact CB-CD1 3.97Å; H262-L265 HydrophobicContact CB-CG 4.15Å; H262-L265 WeakPolarHBondContact O-CB 3.49Å; H262-L265 PolarHBondContact O-N 3.26Å; E263-L265 PolarHBondContact O-N 3.33Å; L265-K267 WeakPolarHBondContact CB-O 3.35Å; L265-K267 PolarHBondContact O-N 2.96Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CD2 4.49Å; L265-L269 HydrophobicContact CD2-CG 4Å
266P96.9Very high97.2Very high136 Ų13666.2 Ų66.288%0.88333%0.33SS*.SBendtrans-66.2-22.117727.4-34.9000112.7
267K97.2Very high97.2Very high151 Ų15169.6 Ų69.666%0.65735%0.347SS*.SBendtrans-151151.3172.260.5-1791801780109.5L265L265-K267 WeakPolarHBondContact CB-O 3.35Å; L265-K267 PolarHBondContact O-N 2.96Å
268P97.7Very high97.1Very high77 Ų7773.6 Ų73.650%0.537%0.366SS..  trans-51.9143.7172.2-27.736.2000112.2V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.35Å; Q261-P268 HydrophobicContact CG-CB 4.09Å; Q261-P268 HydrophobicContact CG-CG 4.14Å
269L98.1Very high97Very high50 Ų5078.5 Ų78.526%0.26239%0.391SS..EExtended strand (participates in β ladder)trans-94.1146.9174.1-61.2178.4000110.2T186 H259 V260 L265T186-L269 HydrophobicContact CG2-CD1 4.28Å; H259-L269 WeakPolarHBondContact CA-O 3.47Å; V260-L269 HydrophobicContact CB-CB 4.33Å; V260-L269 PolarHBondContact N-O 3.31Å; V260-L269 PolarHBondContact O-N 3.5Å; L265-L269 HydrophobicContact CD1-CD1 4.07Å; L265-L269 HydrophobicContact CD1-CG 3.93Å; L265-L269 HydrophobicContact CD2-CD1 3.77Å; L265-L269 HydrophobicContact CD2-CD2 4.49Å; L265-L269 HydrophobicContact CD2-CG 4Å
270T98.1Very high96.9Very high85 Ų8581.6 Ų81.652%0.52141%0.407SS..EExtended strand (participates in β ladder)trans-127120.5171.3-57.20000107.9T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.81Å; C258-T270 CarbonylContact O-C 3.59Å; C258-T270 WeakPolarHBondContact O-CA 3.47Å; H259-T270 PolarHBondContact ND1-OG1 3.4Å
271L96.7Very high96.8Very high35 Ų3587.8 Ų87.818%0.18344%0.439CS..EExtended strand (participates in β ladder)trans-116.4143.6-174-60.9147.7000109T186 M188 T257 C258 V260T186-L271 HydrophobicContact CG2-CD1 4.15Å; M188-L271 HydrophobicContact CG-CB 4.34Å; M188-L271 HydrophobicContact SD-CB 3.81Å; T257-L271 CarbonylContact C-O 3.58Å; T257-L271 VanDerWaalsContact CA-O 3.31Å; T257-L271 WeakPolarHBondContact CA-O 3.48Å; C258-L271 HydrophobicContact CB-CB 4.25Å; C258-L271 PolarHBondContact N-O 3.18Å; C258-L271 PolarHBondContact O-N 3.43Å; V260-L271 HydrophobicContact CG2-CD1 3.87Å
272R94.8Very high96.6Very high153 Ų15386.3 Ų86.358%0.57743%0.434SS*.  trans-130.5158.7169.7-68.6-173.1175.7140.93.2108.4T257T257-R272 HydrophobicContact CG2-CG 3.5Å
273W90.5Very high96.5Very high146 Ų14692.8 Ų92.855%0.55347%0.467SS*.  trans-71.10174.2-177.752.4000110.8M188 H190 L200 E253 Q254M188-W273 HydrophobicContact CE-CB 3.52Å; H190-W273 HydrophobicContact CB-CD2 4.19Å; H190-W273 HydrophobicContact CB-CG 4.31Å; H190-W273 HydrophobicContact CB-CZ2 4.04Å; H190-W273 AromaticContact CG-CE2 3.77Å; H190-W273 AromaticContact CG-CZ2 3.79Å; H190-W273 AromaticContact ND1-CZ2 3.89Å; L200-W273 HydrophobicContact CD2-CB 4.01Å; L200-W273 HydrophobicContact CD2-CG 4.09Å; E253-W273 HydrophobicContact CB-CD2 4.5Å; E253-W273 HydrophobicContact CB-CE3 3.56Å; E253-W273 HydrophobicContact CB-CZ3 4.12Å; E253-W273 HydrophobicContact CG-CE3 3.71Å; E253-W273 HydrophobicContact CG-CZ3 3.89Å; Q254-W273 PolarHBondContact NE2-O 3.2Å

Retrieved 273 of 273 residues in 234.2 ms (Link to these results)

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