A0A096MDB8_POEFO Loading...

Adenylate kinase isoenzyme 1

Catalyzes the reversible transfer of the terminal phosphate group between ATP and AMP. Also displays broad nucleoside diphosphate kinase activity. Plays an important role in cellular energy homeostasis and in adenine nucleotide metabolism. Also catalyzes at a very low rate the synthesis of thiamine triphosphate (ThTP) from thiamine diphosphate (ThDP) and ADP.

AlphaFold DB , UniProt , Accession A0A096MDB8, Species POEFO (Poecilia formosa, Amazon molly), Gene AK1, Length 193 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
1M50.2Low79.5Confident166 Ų16680 Ų8082%0.81841%0.412SS*.  0-46.70-123.8176.417000111.7D3 K4 I81M1-D3 PolarHBondContact O-N 3.42Å; M1-K4 PolarHBondContact O-N 2.6Å; M1-I81 HydrophobicContact CE-CG2 3.79Å; M1-I81 HydrophobicContact CG-CG2 3.99Å; M1-I81 HydrophobicContact SD-CG2 4.32Å
2A54.2Low81.1Confident59 Ų5973.3 Ų73.349%0.48838%0.378SS..G310 helixtrans-59.1-29173.400000114.2K4A2-K4 PolarHBondContact O-N 2.88Å
3D66.4Low82.5Confident122 Ų12267.7 Ų67.765%0.65235%0.349SS*.G310 helixtrans-64.7-24.5179.5-60-53.1000114.2M1 I5 K6M1-D3 PolarHBondContact O-N 3.42Å; D3-I5 PolarHBondContact O-N 3.48Å; D3-K6 PolarHBondContact O-N 3.03Å
4K75.5Confident83.6Confident109 Ų10963.1 Ų63.147%0.47433%0.325SS..G310 helixtrans-67.9-21.4-174.4-70.4-164.6170.6-158.60114.2M1 A2 A84 D85M1-K4 PolarHBondContact O-N 2.6Å; A2-K4 PolarHBondContact O-N 2.88Å; K4-A84 HydrophobicContact CB-CB 3.81Å; K4-A84 HydrophobicContact CD-CB 4.44Å; K4-D85 IonicContact NZ-OD1 3.38Å; K4-D85 PolarHBondContact NZ-OD1 2.74Å; K4-D85 IonicContact NZ-OD2 2.76Å; K4-D85 PolarHBondContact NZ-OD2 2.63Å
5I84.1Confident84.6Confident2 Ų259.4 Ų59.41%0.0131%0.309CS..G310 helixtrans-113.72-175.662.8179.6000113.1D3 D7 A8 M80 I81 A84 I109D3-I5 PolarHBondContact O-N 3.48Å; I5-D7 VanDerWaalsContact C-N 3.33Å; I5-D7 PolarHBondContact O-N 3.18Å; I5-A8 WeakPolarHBondContact O-CB 3.11Å; I5-A8 PolarHBondContact O-N 3.33Å; I5-M80 HydrophobicContact CB-CE 4.47Å; I5-M80 HydrophobicContact CD1-CB 4.25Å; I5-M80 HydrophobicContact CD1-CE 4.44Å; I5-M80 HydrophobicContact CG2-CB 4.24Å; I5-I81 HydrophobicContact CD1-CG1 4.02Å; I5-I81 HydrophobicContact CG2-CG1 4.44Å; I5-A84 HydrophobicContact CG2-CB 3.65Å; I5-I109 HydrophobicContact CD1-CG2 3.84Å
6K76.8Confident85.3Confident143 Ų14355.8 Ų55.862%0.62229%0.29SS*.THydrogen-bonded Turntrans-64.1-36.4-173.4-170.9-179.9178.4-1760113.1D3D3-K6 PolarHBondContact O-N 3.03Å
7D83.4Confident85.9Confident149 Ų14953.5 Ų53.580%0.79728%0.28SS*.THydrogen-bonded Turntrans-104.911.1-177.9-56.5-42.3000112.7I5I5-D7 VanDerWaalsContact C-N 3.33Å; I5-D7 PolarHBondContact O-N 3.18Å
8A91.1Very high86.4Confident28 Ų2851.1 Ų51.123%0.23127%0.27CS..  trans-69.6137.8-179.600000111I5 I10 F90I5-A8 WeakPolarHBondContact O-CB 3.11Å; I5-A8 PolarHBondContact O-N 3.33Å; A8-I10 PolarHBondContact O-N 2.78Å; A8-F90 HydrophobicContact CB-CD2 3.75Å; A8-F90 HydrophobicContact CB-CE2 3.7Å
9K96.2Very high87Confident100 Ų10048.4 Ų48.444%0.43526%0.256SS..  trans-65.5119.5168.3-68.9-169.4178.8-165.70108.8Y34 G89 F90K9-Y34 HydrophobicContact CB-CE1 4.38Å; K9-G89 CarbonylContact O-C 3.56Å; K9-G89 WeakPolarHBondContact O-CA 3.28Å; K9-F90 PolarHBondContact O-N 2.79Å
10I98.4Very high87.5Confident2 Ų247 Ų471%0.0125%0.253CS..EExtended strand (participates in β ladder)trans-117.6123.3-178.1-65.2159.8000108.8A8 F12 M80 I92 F105 I109 P112 C113A8-I10 PolarHBondContact O-N 2.78Å; I10-F12 HydrophobicContact CG2-CD1 3.99Å; I10-F12 HydrophobicContact CG2-CE1 3.81Å; I10-M80 HydrophobicContact CD1-CE 3.91Å; I10-M80 HydrophobicContact CG1-CE 4.01Å; I10-I92 HydrophobicContact CG2-CG1 4.01Å; I10-F105 HydrophobicContact CD1-CE1 4.04Å; I10-F105 HydrophobicContact CD1-CZ 4.32Å; I10-F105 HydrophobicContact CG2-CE1 3.97Å; I10-F105 HydrophobicContact CG2-CZ 4.02Å; I10-I109 HydrophobicContact CD1-CG2 4.44Å; I10-P112 HydrophobicContact CG2-CB 4.32Å; I10-P112 CarbonylContact O-C 3.6Å; I10-P112 VanDerWaalsContact O-CA 3.29Å; I10-P112 WeakPolarHBondContact O-CA 3.47Å; I10-C113 PolarHBondContact O-N 2.94Å; I10-C113 PolarHBondContact O-SG 2.86Å
11I98.8Very high88Confident0 Ų045.9 Ų45.90%025%0.246CC..EExtended strand (participates in β ladder)trans-114.7119.1174.6-55.7179.4000107.7V13 Y34 F90 L91 I92 L114 L116 I190 L193I11-V13 HydrophobicContact CG2-CG2 4.26Å; I11-Y34 HydrophobicContact CD1-CD1 4.23Å; I11-Y34 HydrophobicContact CD1-CE1 3.56Å; I11-Y34 HydrophobicContact CG1-CE1 4.07Å; I11-F90 PolarHBondContact N-O 3.34Å; I11-L91 HydrophobicContact CB-CD2 3.94Å; I11-L91 HydrophobicContact CD1-CD2 3.98Å; I11-L91 HydrophobicContact CG1-CD2 4.37Å; I11-L91 HydrophobicContact CG2-CD2 4.38Å; I11-L91 WeakPolarHBondContact O-CA 3.32Å; I11-I92 PolarHBondContact O-N 3.42Å; I11-L114 WeakPolarHBondContact CA-O 3.42Å; I11-L114 HydrophobicContact CB-CB 4.49Å; I11-L114 HydrophobicContact CD1-CD2 4.2Å; I11-L114 HydrophobicContact CG1-CB 4.14Å; I11-L114 HydrophobicContact CG1-CD2 4.45Å; I11-L114 HydrophobicContact CG2-CB 4.09Å; I11-L114 HydrophobicContact CG2-CD2 3.9Å; I11-L114 HydrophobicContact CG2-CG 4.08Å; I11-L116 HydrophobicContact CG2-CB 4.27Å; I11-I190 HydrophobicContact CD1-CD1 4.45Å; I11-I190 HydrophobicContact CD1-CG1 4.29Å; I11-L193 HydrophobicContact CD1-CD1 3.86Å; I11-L193 HydrophobicContact CG1-CD1 4.37Å
12F98.8Very high90.2Very high0 Ų039.1 Ų39.10%022%0.219CC..EExtended strand (participates in β ladder)trans-78.8132.6167.5-70.2-13.1000109.4I10 V14 I92 P96 F105 P112 L114 L115 L116 Y164I10-F12 HydrophobicContact CG2-CD1 3.99Å; I10-F12 HydrophobicContact CG2-CE1 3.81Å; F12-V14 HydrophobicContact CB-CG2 4.24Å; F12-I92 HydrophobicContact CD1-CB 3.87Å; F12-I92 HydrophobicContact CD1-CG1 4.11Å; F12-I92 HydrophobicContact CD1-CG2 4.39Å; F12-I92 HydrophobicContact CE1-CB 4.25Å; F12-I92 HydrophobicContact CE1-CG1 4.19Å; F12-I92 HydrophobicContact CE1-CG2 4.48Å; F12-P96 HydrophobicContact CD2-CG 3.87Å; F12-P96 HydrophobicContact CE2-CG 3.76Å; F12-P96 HydrophobicContact CZ-CG 4.46Å; F12-F105 AromaticContact CE1-CD1 3.81Å; F12-F105 HydrophobicContact CE1-CD1 3.81Å; F12-F105 HydrophobicContact CE1-CD2 4.3Å; F12-F105 AromaticContact CE1-CE1 3.64Å; F12-F105 HydrophobicContact CE1-CE1 3.64Å; F12-F105 HydrophobicContact CE1-CE2 4.14Å; F12-F105 HydrophobicContact CE1-CG 4.17Å; F12-F105 AromaticContact CE1-CZ 3.82Å; F12-F105 HydrophobicContact CE1-CZ 3.82Å; F12-F105 HydrophobicContact CZ-CB 4.35Å; F12-F105 AromaticContact CZ-CD1 3.47Å; F12-F105 HydrophobicContact CZ-CD1 3.47Å; F12-F105 VanDerWaalsContact CZ-CD1 3.47Å; F12-F105 HydrophobicContact CZ-CD2 4.34Å; F12-F105 AromaticContact CZ-CE1 3.77Å; F12-F105 HydrophobicContact CZ-CE1 3.77Å; F12-F105 AromaticContact CZ-CG 3.81Å; F12-F105 HydrophobicContact CZ-CG 3.81Å; F12-F105 HydrophobicContact CZ-CZ 4.34Å; F12-P112 HydrophobicContact CD1-CB 4.17Å; F12-P112 HydrophobicContact CD2-CB 3.84Å; F12-P112 HydrophobicContact CD2-CG 3.75Å; F12-P112 HydrophobicContact CE1-CB 4.31Å; F12-P112 HydrophobicContact CE2-CB 3.97Å; F12-P112 HydrophobicContact CE2-CG 3.59Å; F12-P112 HydrophobicContact CG-CB 3.96Å; F12-P112 HydrophobicContact CG-CG 4.39Å; F12-P112 HydrophobicContact CZ-CB 4.22Å; F12-P112 HydrophobicContact CZ-CG 4.1Å; F12-L114 PolarHBondContact N-O 3.47Å; F12-L115 HydrophobicContact CB-CB 4.37Å; F12-L115 HydrophobicContact CB-CD1 4.41Å; F12-L115 HydrophobicContact CB-CG 4.09Å; F12-L115 CarbonylContact O-C 3.56Å; F12-L115 WeakPolarHBondContact O-CA 3.46Å; F12-L116 PolarHBondContact O-N 3.39Å; F12-Y164 HydrophobicContact CD2-CE2 4.14Å; F12-Y164 HydrophobicContact CE2-CE2 4.14Å; F12-Y164 AromaticContact CE2-CZ 3.82Å; F12-Y164 WeakPolarHBondContact CE2-OH 3.37Å
13V98.8Very high92.3Very high0 Ų039.5 Ų39.50%022%0.215CC..EExtended strand (participates in β ladder)trans-115.3105.1175.2-173.50000107.9I11 K21 L91 I92 G94 L116 V118I11-V13 HydrophobicContact CG2-CG2 4.26Å; V13-K21 HydrophobicContact CG1-CB 3.93Å; V13-K21 HydrophobicContact CG1-CD 4.32Å; V13-K21 HydrophobicContact CG1-CG 3.99Å; V13-K21 WeakPolarHBondContact O-CD 3.45Å; V13-L91 HydrophobicContact CG2-CB 4.34Å; V13-I92 PolarHBondContact N-O 3.46Å; V13-G94 PolarHBondContact O-N 3.33Å; V13-G94 VanDerWaalsContact O-N 3.15Å; V13-L116 HydrophobicContact CG1-CD2 4.4Å; V13-L116 HydrophobicContact CG2-CB 4.47Å; V13-L116 HydrophobicContact CG2-CD2 4.48Å; V13-V118 HydrophobicContact CG1-CG2 4.01Å
14V98.3Very high93.8Very high3 Ų333.9 Ų33.92%0.01819%0.185CC..EExtended strand (participates in β ladder)trans-119.7148.5-170.9-172.70000109.8F12 L115 L116 Y117 V118 T157 I161F12-V14 HydrophobicContact CB-CG2 4.24Å; V14-L115 HydrophobicContact CB-CD2 4.14Å; V14-L115 HydrophobicContact CB-CG 4.48Å; V14-L115 HydrophobicContact CG2-CD1 3.95Å; V14-L115 HydrophobicContact CG2-CD2 4.21Å; V14-L115 HydrophobicContact CG2-CG 4Å; V14-L116 PolarHBondContact N-O 2.9Å; V14-Y117 WeakPolarHBondContact O-CA 3.28Å; V14-V118 PolarHBondContact O-N 3.29Å; V14-T157 HydrophobicContact CG1-CG2 3.6Å; V14-I161 HydrophobicContact CB-CD1 3.86Å; V14-I161 HydrophobicContact CG1-CD1 3.61Å
15G97.8Very high94.9Very high8 Ų828.7 Ų28.78%0.08216%0.163CC..  trans157.5161.4-176.500000110.3K21 Y153G15-K21 WeakPolarHBondContact O-CE 3.5Å; G15-K21 PolarHBondContact O-NZ 3.03Å; G15-Y153 VanDerWaalsContact C-CE2 3.42Å
16G96.5Very high95.6Very high1 Ų134.7 Ų34.71%0.0119%0.191CC..  trans-67.2166.7-173.800000114.6G18 S19 K21 M125 Y153G16-G18 PolarHBondContact O-N 3.06Å; G16-S19 VanDerWaalsContact O-CB 3.31Å; G16-S19 WeakPolarHBondContact O-CB 3.31Å; G16-S19 PolarHBondContact O-N 3.39Å; G16-S19 VanDerWaalsContact O-N 3.11Å; G16-S19 PolarHBondContact O-OG 2.82Å; G16-S19 VanDerWaalsContact O-OG 3.07Å; G16-K21 PolarHBondContact O-NZ 3.16Å; G16-M125 VanDerWaalsContact C-SD 3.57Å; G16-M125 WeakPolarHBondContact CA-SD 3.4Å; G16-Y153 VanDerWaalsContact CA-CD2 3.42Å; G16-Y153 VanDerWaalsContact CA-CE2 3.5Å
17P94.8Very high96.6Very high17 Ų1730.9 Ų30.911%0.1117%0.174CC..THydrogen-bonded Turntrans-59.2129.3175.629.6-36.9000109.6S19 M125 L129 R149 L150P17-S19 VanDerWaalsContact C-N 3.31Å; P17-S19 PolarHBondContact O-N 3.27Å; P17-M125 VanDerWaalsContact O-CB 3.24Å; P17-M125 WeakPolarHBondContact O-CB 3.17Å; P17-M125 WeakPolarHBondContact O-CG 3.27Å; P17-M125 VanDerWaalsContact O-SD 3.38Å; P17-L129 HydrophobicContact CB-CD1 3.86Å; P17-L129 HydrophobicContact CB-CD2 4.24Å; P17-L129 HydrophobicContact CG-CD1 4.11Å; P17-R149 HydrophobicContact CB-CB 4.36Å; P17-R149 HydrophobicContact CG-CB 3.99Å; P17-L150 HydrophobicContact CG-CD2 3.86Å; P17-L150 HydrophobicContact CG-CG 4.01Å
18G95.8Very high97.4Very high10 Ų1023.8 Ų23.810%0.10314%0.136CC..THydrogen-bonded Turntrans82.30.9-177.900000115.1G16 G20 R128G16-G18 PolarHBondContact O-N 3.06Å; G18-G20 PolarHBondContact O-N 3.14Å; G18-R128 WeakPolarHBondContact O-CD 3.34Å
19S97.9Very high97.7Very high0 Ų025 Ų250%014%0.14CC..SBendtrans-68.2-13178.474.30000114.6G16 P17 V118 R128 S175G16-S19 VanDerWaalsContact O-CB 3.31Å; G16-S19 WeakPolarHBondContact O-CB 3.31Å; G16-S19 PolarHBondContact O-N 3.39Å; G16-S19 VanDerWaalsContact O-N 3.11Å; G16-S19 PolarHBondContact O-OG 2.82Å; G16-S19 VanDerWaalsContact O-OG 3.07Å; P17-S19 VanDerWaalsContact C-N 3.31Å; P17-S19 PolarHBondContact O-N 3.27Å; S19-V118 WeakPolarHBondContact CB-O 3.46Å; S19-V118 WeakPolarHBondContact O-CG1 3.28Å; S19-V118 PolarHBondContact OG-O 3.45Å; S19-R128 PolarHBondContact O-NH1 3.49Å; S19-S175 WeakPolarHBondContact O-CB 3.21Å; S19-S175 PolarHBondContact O-OG 3.34Å
20G97.4Very high97.8Very high20 Ų2024.5 Ų24.521%0.20616%0.155CC..SBendtrans99.810.317800000115.5G18 G22 T23 Q24G18-G20 PolarHBondContact O-N 3.14Å; G20-G22 PolarHBondContact O-N 3.15Å; G20-T23 WeakPolarHBondContact O-CB 3.38Å; G20-T23 PolarHBondContact O-N 3.05Å; G20-Q24 PolarHBondContact O-N 3.01Å; G20-Q24 VanDerWaalsContact O-N 3.12Å
21K97.4Very high97.8Very high25 Ų2529.4 Ų29.411%0.10918%0.177CC..Hα-helixtrans-46.4-58.1177.4-63.3-178.2-64.8-65.60113.8V13 G15 G16 T23 Q24 C25 D93 V118V13-K21 HydrophobicContact CG1-CB 3.93Å; V13-K21 HydrophobicContact CG1-CD 4.32Å; V13-K21 HydrophobicContact CG1-CG 3.99Å; V13-K21 WeakPolarHBondContact O-CD 3.45Å; G15-K21 WeakPolarHBondContact O-CE 3.5Å; G15-K21 PolarHBondContact O-NZ 3.03Å; G16-K21 PolarHBondContact O-NZ 3.16Å; K21-T23 VanDerWaalsContact C-N 3.3Å; K21-T23 PolarHBondContact O-N 3.32Å; K21-Q24 CarbonylContact O-C 3.43Å; K21-Q24 PolarHBondContact O-N 2.83Å; K21-C25 PolarHBondContact O-N 2.85Å; K21-C25 PolarHBondContact O-SG 3.43Å; K21-C25 VanDerWaalsContact O-SG 3.37Å; K21-D93 VanDerWaalsContact CB-OD1 3.29Å; K21-D93 WeakPolarHBondContact CB-OD1 3.46Å; K21-D93 WeakPolarHBondContact CD-OD1 3.28Å; K21-D93 VanDerWaalsContact CE-OD1 3.27Å; K21-D93 WeakPolarHBondContact CE-OD1 3.44Å; K21-V118 HydrophobicContact CG-CB 4.08Å; K21-V118 HydrophobicContact CG-CG2 4.15Å
22G96.4Very high97.7Very high24 Ų2431.5 Ų31.525%0.24719%0.185CC..Hα-helixtrans-56.8-42.1-177.600000113.1G20 Q24 C25 E26G20-G22 PolarHBondContact O-N 3.15Å; G22-Q24 VanDerWaalsContact C-N 3.34Å; G22-Q24 PolarHBondContact O-N 3.39Å; G22-C25 WeakPolarHBondContact O-CB 3.36Å; G22-C25 PolarHBondContact O-N 3.39Å; G22-E26 WeakPolarHBondContact O-CG 3.4Å; G22-E26 PolarHBondContact O-N 3.24Å
23T97.4Very high97.6Very high66 Ų6633.1 Ų33.141%0.40520%0.201SC..Hα-helixtrans-60.8-42175.7-54.60000112.1G20 K21 K27 V179G20-T23 WeakPolarHBondContact O-CB 3.38Å; G20-T23 PolarHBondContact O-N 3.05Å; K21-T23 VanDerWaalsContact C-N 3.3Å; K21-T23 PolarHBondContact O-N 3.32Å; T23-K27 PolarHBondContact O-N 2.99Å; T23-V179 HydrophobicContact CG2-CG1 3.73Å
24Q98.6Very high97.6Very high4 Ų434.1 Ų34.12%0.01921%0.205CC..Hα-helixtrans-69.7-39.7175.7-63.8-57.7-36.400111.3G20 K21 G22 E26 K27 I28 V179 V182 F183 V186G20-Q24 PolarHBondContact O-N 3.01Å; G20-Q24 VanDerWaalsContact O-N 3.12Å; K21-Q24 CarbonylContact O-C 3.43Å; K21-Q24 PolarHBondContact O-N 2.83Å; G22-Q24 VanDerWaalsContact C-N 3.34Å; G22-Q24 PolarHBondContact O-N 3.39Å; Q24-E26 PolarHBondContact O-N 3.43Å; Q24-K27 PolarHBondContact O-N 2.79Å; Q24-I28 VanDerWaalsContact O-CG1 3.23Å; Q24-I28 WeakPolarHBondContact O-CG1 3.45Å; Q24-I28 PolarHBondContact O-N 3.32Å; Q24-V179 PolarHBondContact NE2-O 2.97Å; Q24-V179 VanDerWaalsContact NE2-O 3.1Å; Q24-V182 HydrophobicContact CG-CG1 4.01Å; Q24-F183 VanDerWaalsContact OE1-CA 3.24Å; Q24-F183 VanDerWaalsContact OE1-CB 3.31Å; Q24-V186 HydrophobicContact CB-CG2 4.49Å; Q24-V186 HydrophobicContact CG-CG2 4.43Å
25C98.6Very high97.6Very high0 Ų035.2 Ų35.20%021%0.212CC..Hα-helixtrans-57.3-45.9174.2-70.30000112.3K21 G22 K27 I28 V29 H36 L91K21-C25 PolarHBondContact O-N 2.85Å; K21-C25 PolarHBondContact O-SG 3.43Å; K21-C25 VanDerWaalsContact O-SG 3.37Å; G22-C25 WeakPolarHBondContact O-CB 3.36Å; G22-C25 PolarHBondContact O-N 3.39Å; C25-K27 VanDerWaalsContact C-N 3.32Å; C25-K27 PolarHBondContact O-N 2.84Å; C25-I28 PolarHBondContact O-N 3.39Å; C25-I28 VanDerWaalsContact O-N 3.12Å; C25-V29 VanDerWaalsContact O-CG2 3.28Å; C25-V29 WeakPolarHBondContact O-CG2 3.46Å; C25-V29 PolarHBondContact O-N 2.98Å; C25-H36 HydrophobicContact CB-CB 4.42Å; C25-L91 HydrophobicContact CB-CD1 4.1Å
26E98.3Very high97.6Very high129 Ų12937.3 Ų37.360%0.60322%0.22SC*.Hα-helixtrans-58.2-43.3176.9-73.6171.3-178.200111.9G22 Q24 V29 A30G22-E26 WeakPolarHBondContact O-CG 3.4Å; G22-E26 PolarHBondContact O-N 3.24Å; Q24-E26 PolarHBondContact O-N 3.43Å; E26-V29 PolarHBondContact O-N 3.25Å; E26-A30 PolarHBondContact O-N 3.22Å
27K98.6Very high97.7Very high62 Ų6238 Ų3827%0.2722%0.223SC..Hα-helixtrans-66.5-38.2175-73.1-174.8165.2-74.20112.6T23 Q24 C25 A30 K31 V179 D180 F183T23-K27 PolarHBondContact O-N 2.99Å; Q24-K27 PolarHBondContact O-N 2.79Å; C25-K27 VanDerWaalsContact C-N 3.32Å; C25-K27 PolarHBondContact O-N 2.84Å; K27-A30 PolarHBondContact O-N 3.2Å; K27-K31 PolarHBondContact O-N 2.81Å; K27-V179 HydrophobicContact CD-CG1 4.17Å; K27-V179 VanDerWaalsContact CE-CG1 3.48Å; K27-D180 WeakPolarHBondContact CE-OD1 3.24Å; K27-D180 IonicContact NZ-OD1 3.09Å; K27-D180 PolarHBondContact NZ-OD1 2.71Å; K27-F183 HydrophobicContact CB-CD1 4.35Å; K27-F183 HydrophobicContact CB-CD2 3.48Å; K27-F183 VanDerWaalsContact CB-CD2 3.48Å; K27-F183 HydrophobicContact CB-CE1 4.24Å; K27-F183 HydrophobicContact CB-CE2 3.38Å; K27-F183 HydrophobicContact CB-CG 3.98Å; K27-F183 HydrophobicContact CB-CZ 3.78Å; K27-F183 HydrophobicContact CD-CB 3.76Å; K27-F183 HydrophobicContact CD-CD1 4.05Å; K27-F183 HydrophobicContact CD-CD2 3.91Å; K27-F183 HydrophobicContact CD-CG 3.62Å; K27-F183 HydrophobicContact CG-CD2 4.37Å; K27-F183 HydrophobicContact CG-CG 4.46Å; K27-F183 WeakPolarHBondContact O-CZ 3.5Å
28I98.6Very high97.9Very high0 Ų037.8 Ų37.80%022%0.222CC..Hα-helixtrans-63.2-45175.2-63.2162.5000110.1Q24 C25 A30 K31 Y32 Y34 L91 L116 F183 V186 I190Q24-I28 VanDerWaalsContact O-CG1 3.23Å; Q24-I28 WeakPolarHBondContact O-CG1 3.45Å; Q24-I28 PolarHBondContact O-N 3.32Å; C25-I28 PolarHBondContact O-N 3.39Å; C25-I28 VanDerWaalsContact O-N 3.12Å; I28-A30 VanDerWaalsContact C-N 3.31Å; I28-A30 PolarHBondContact O-N 3.44Å; I28-K31 PolarHBondContact O-N 3.23Å; I28-Y32 HydrophobicContact CB-CD2 4.43Å; I28-Y32 HydrophobicContact CG2-CD2 3.85Å; I28-Y32 WeakPolarHBondContact O-CB 3.4Å; I28-Y32 WeakPolarHBondContact O-CD2 3.23Å; I28-Y32 PolarHBondContact O-N 3.3Å; I28-Y34 HydrophobicContact CG2-CD2 4.5Å; I28-L91 HydrophobicContact CB-CD1 3.67Å; I28-L91 HydrophobicContact CD1-CD1 4.1Å; I28-L91 HydrophobicContact CD1-CD2 4.39Å; I28-L91 HydrophobicContact CG2-CD1 3.57Å; I28-L91 HydrophobicContact CG2-CD2 3.86Å; I28-L91 HydrophobicContact CG2-CG 4.27Å; I28-L116 HydrophobicContact CD1-CD2 4.07Å; I28-F183 HydrophobicContact CG1-CE2 4Å; I28-V186 HydrophobicContact CD1-CG1 3.61Å; I28-V186 HydrophobicContact CG1-CG1 3.62Å; I28-I190 HydrophobicContact CB-CD1 4.3Å; I28-I190 HydrophobicContact CD1-CD1 3.77Å; I28-I190 HydrophobicContact CG1-CD1 3.67Å; I28-I190 HydrophobicContact CG2-CD1 3.6Å
29V98.3Very high97.8Very high53 Ų5337.5 Ų37.532%0.32122%0.219SC..Hα-helixtrans-56.1-48.8174.9172.60000110C25 E26 K31 G33 Y34 H36 L91C25-V29 VanDerWaalsContact O-CG2 3.28Å; C25-V29 WeakPolarHBondContact O-CG2 3.46Å; C25-V29 PolarHBondContact O-N 2.98Å; E26-V29 PolarHBondContact O-N 3.25Å; V29-K31 PolarHBondContact O-N 3.25Å; V29-G33 VanDerWaalsContact O-CA 3.28Å; V29-G33 WeakPolarHBondContact O-CA 3.2Å; V29-G33 PolarHBondContact O-N 3.15Å; V29-Y34 WeakPolarHBondContact CG2-O 3.5Å; V29-H36 HydrophobicContact CG2-CB 3.55Å; V29-L91 HydrophobicContact CG2-CD1 4.18Å
30A98.4Very high97.5Very high90 Ų9037.8 Ų37.874%0.74422%0.221SC*.Hα-helixtrans-62.9-40.7-177.300000113.1E26 K27 I28E26-A30 PolarHBondContact O-N 3.22Å; K27-A30 PolarHBondContact O-N 3.2Å; I28-A30 VanDerWaalsContact C-N 3.31Å; I28-A30 PolarHBondContact O-N 3.44Å
31K98.3Very high97.4Very high106 Ų10640.1 Ų40.146%0.46123%0.229SC..Hα-helixtrans-82.7-41.2-178.1-178.4174.5173.3-163.70113.3K27 I28 V29 F183 S187 D191K27-K31 PolarHBondContact O-N 2.81Å; I28-K31 PolarHBondContact O-N 3.23Å; V29-K31 PolarHBondContact O-N 3.25Å; K31-F183 HydrophobicContact CB-CE1 4.49Å; K31-F183 HydrophobicContact CB-CZ 3.93Å; K31-F183 HydrophobicContact CD-CE1 3.89Å; K31-F183 HydrophobicContact CD-CZ 3.79Å; K31-F183 HydrophobicContact CG-CZ 4.49Å; K31-S187 VanDerWaalsContact NZ-CB 3.33Å; K31-S187 PolarHBondContact NZ-OG 3.23Å; K31-D191 IonicContact NZ-OD2 3.61Å
32Y97.7Very high97.3Very high43 Ų4341 Ų4117%0.16923%0.234CC..Hα-helixtrans-111.4-13.7-167-60.8-80.3000114.1I28 Y34 F183 S187 I190 D191I28-Y32 HydrophobicContact CB-CD2 4.43Å; I28-Y32 HydrophobicContact CG2-CD2 3.85Å; I28-Y32 WeakPolarHBondContact O-CB 3.4Å; I28-Y32 WeakPolarHBondContact O-CD2 3.23Å; I28-Y32 PolarHBondContact O-N 3.3Å; Y32-Y34 VanDerWaalsContact C-N 3.33Å; Y32-Y34 PolarHBondContact O-N 3.29Å; Y32-F183 HydrophobicContact CE2-CZ 4.35Å; Y32-S187 VanDerWaalsContact OH-CA 3.28Å; Y32-S187 WeakPolarHBondContact OH-CA 3.18Å; Y32-S187 WeakPolarHBondContact OH-CB 3.39Å; Y32-S187 PolarHBondContact OH-O 3.01Å; Y32-I190 HydrophobicContact CD1-CG2 4Å; Y32-I190 HydrophobicContact CD2-CD1 4.33Å; Y32-I190 HydrophobicContact CD2-CG2 4.29Å; Y32-I190 HydrophobicContact CE1-CG2 3.84Å; Y32-I190 HydrophobicContact CE2-CB 4.36Å; Y32-I190 HydrophobicContact CE2-CD1 4.17Å; Y32-I190 HydrophobicContact CE2-CG2 4.13Å; Y32-I190 HydrophobicContact CG-CG2 4.21Å; Y32-D191 WeakPolarHBondContact CE1-OD1 3.39Å; Y32-D191 VanDerWaalsContact CZ-OD1 3.26Å; Y32-D191 VanDerWaalsContact OH-CG 3.29Å; Y32-D191 PolarHBondContact OH-OD1 3.23Å; Y32-D191 PolarHBondContact OH-OD2 3.27Å
33G96.8Very high97.2Very high34 Ų3440.4 Ų40.435%0.35123%0.226SC..  trans70.126179.400000114.3V29V29-G33 VanDerWaalsContact O-CA 3.28Å; V29-G33 WeakPolarHBondContact O-CA 3.2Å; V29-G33 PolarHBondContact O-N 3.15Å
34Y98Very high97Very high21 Ų2140.1 Ų40.18%0.08222%0.217CC..PPolyproline II helixtrans-69.9160.9170-79.8-118.8000110.5K9 I11 I28 V29 Y32 G89 L91K9-Y34 HydrophobicContact CB-CE1 4.38Å; I11-Y34 HydrophobicContact CD1-CD1 4.23Å; I11-Y34 HydrophobicContact CD1-CE1 3.56Å; I11-Y34 HydrophobicContact CG1-CE1 4.07Å; I28-Y34 HydrophobicContact CG2-CD2 4.5Å; V29-Y34 WeakPolarHBondContact CG2-O 3.5Å; Y32-Y34 VanDerWaalsContact C-N 3.33Å; Y32-Y34 PolarHBondContact O-N 3.29Å; Y34-G89 CarbonylContact C-O 3.55Å; Y34-G89 WeakPolarHBondContact CA-O 3.45Å; Y34-L91 HydrophobicContact CD1-CD2 3.69Å; Y34-L91 HydrophobicContact CD1-CG 4.23Å; Y34-L91 HydrophobicContact CE1-CD2 4.42Å; Y34-L91 HydrophobicContact CG-CD2 4.08Å; Y34-L91 HydrophobicContact CG-CG 4.36Å
35T98.3Very high96.8Very high26 Ų2643 Ų4316%0.1624%0.242CC..EExtended strand (participates in β ladder)trans-92.8118.5170.1-58.80000109.5L37 K83 S87 G89 F90 L91T35-L37 HydrophobicContact CG2-CD2 3.98Å; T35-L37 HydrophobicContact CG2-CG 4.18Å; T35-K83 HydrophobicContact CG2-CB 4.04Å; T35-K83 HydrophobicContact CG2-CG 4.02Å; T35-S87 WeakPolarHBondContact CB-OG 3.36Å; T35-S87 VanDerWaalsContact OG1-CB 3.23Å; T35-S87 WeakPolarHBondContact OG1-CB 3.48Å; T35-S87 PolarHBondContact OG1-OG 3.15Å; T35-G89 PolarHBondContact N-O 2.9Å; T35-F90 HydrophobicContact CG2-CD1 4.16Å; T35-F90 HydrophobicContact CG2-CE1 4.16Å; T35-F90 WeakPolarHBondContact O-CA 3.42Å; T35-L91 PolarHBondContact O-N 3Å
36H98.5Very high96.7Very high52 Ų5244.6 Ų44.624%0.24125%0.249CC..EExtended strand (participates in β ladder)trans-86.3121.8174.7172.3-147.2000111.1C25 V29 L91 D93C25-H36 HydrophobicContact CB-CB 4.42Å; V29-H36 HydrophobicContact CG2-CB 3.55Å; H36-L91 HydrophobicContact CB-CD1 4.44Å; H36-D93 IonicContact CE1-OD2 2.76Å; H36-D93 VanDerWaalsContact NE2-CB 3.28Å; H36-D93 WeakPolarHBondContact NE2-CB 3.46Å; H36-D93 IonicContact NE2-OD2 3.77Å; H36-D93 PolarHBondContact NE2-OD2 2.9Å
37L98.3Very high96.4Very high16 Ų1640 Ų408%0.08423%0.23CC..EExtended strand (participates in β ladder)trans-121.4108.2175.1-60.3-178.7000109.1T35 A79 M80 F90 L91 I92 D93T35-L37 HydrophobicContact CG2-CD2 3.98Å; T35-L37 HydrophobicContact CG2-CG 4.18Å; L37-A79 HydrophobicContact CD1-CB 4.08Å; L37-A79 HydrophobicContact CD2-CB 3.96Å; L37-M80 HydrophobicContact CD1-CB 4.29Å; L37-M80 HydrophobicContact CD1-CG 3.38Å; L37-F90 HydrophobicContact CD1-CD1 3.76Å; L37-F90 HydrophobicContact CD1-CE1 4.21Å; L37-F90 HydrophobicContact CG-CD1 4.34Å; L37-L91 PolarHBondContact N-O 3.06Å; L37-I92 HydrophobicContact CB-CD1 4.28Å; L37-I92 HydrophobicContact CD1-CD1 4.19Å; L37-D93 PolarHBondContact O-N 3.08Å
38S97.3Very high96.2Very high13 Ų1341.1 Ų41.19%0.09125%0.251CS..EExtended strand (participates in β ladder)trans-96.6120.1176.5157.90000110.1G40 D41 L42 D93S38-G40 PolarHBondContact O-N 3.26Å; S38-D41 WeakPolarHBondContact CB-OD2 3.42Å; S38-D41 PolarHBondContact O-N 2.87Å; S38-D41 VanDerWaalsContact O-N 3.1Å; S38-D41 VanDerWaalsContact OG-CG 3.31Å; S38-D41 PolarHBondContact OG-N 2.93Å; S38-D41 VanDerWaalsContact OG-N 3.12Å; S38-D41 PolarHBondContact OG-OD2 2.98Å; S38-L42 WeakPolarHBondContact O-CG 3.28Å; S38-L42 PolarHBondContact O-N 3.44Å; S38-D93 WeakPolarHBondContact CA-O 3.38Å
39S94.3Very high96Very high4 Ų444.7 Ų44.73%0.02828%0.276CS..Hα-helixtrans-57.7-38.5176.963.20000111.1D41 L42 L43 D93 G94S39-D41 PolarHBondContact O-N 2.8Å; S39-L42 PolarHBondContact O-N 3.27Å; S39-L43 WeakPolarHBondContact O-CB 3.48Å; S39-L43 WeakPolarHBondContact O-CD1 3.44Å; S39-L43 WeakPolarHBondContact O-CG 3.46Å; S39-L43 PolarHBondContact O-N 3.09Å; S39-D93 PolarHBondContact N-O 3.34Å; S39-D93 PolarHBondContact OG-O 3.48Å; S39-G94 PolarHBondContact OG-O 2.95Å
40G92.9Very high95.8Very high6 Ų644.4 Ų44.46%0.06228%0.284CS..Hα-helixtrans-65.3-36.6177.400000113.5S38 R44S38-G40 PolarHBondContact O-N 3.26Å; G40-R44 VanDerWaalsContact C-CZ 3.44Å; G40-R44 VanDerWaalsContact C-NH2 3.26Å; G40-R44 WeakPolarHBondContact O-CB 3.15Å; G40-R44 WeakPolarHBondContact O-CG 3.4Å; G40-R44 PolarHBondContact O-N 3.34Å; G40-R44 PolarHBondContact O-NE 3.1Å; G40-R44 PolarHBondContact O-NH1 3.25Å; G40-R44 PolarHBondContact O-NH2 2.84Å
41D94.4Very high95.5Very high69 Ų6941.8 Ų41.837%0.36926%0.26SS..Hα-helixtrans-76.2-37.8178.6-66-45.1000111.9S38 S39 L43 R44 A45 R138S38-D41 WeakPolarHBondContact CB-OD2 3.42Å; S38-D41 PolarHBondContact O-N 2.87Å; S38-D41 VanDerWaalsContact O-N 3.1Å; S38-D41 VanDerWaalsContact OG-CG 3.31Å; S38-D41 PolarHBondContact OG-N 2.93Å; S38-D41 VanDerWaalsContact OG-N 3.12Å; S38-D41 PolarHBondContact OG-OD2 2.98Å; S39-D41 PolarHBondContact O-N 2.8Å; D41-L43 VanDerWaalsContact C-N 3.32Å; D41-L43 PolarHBondContact O-N 3.42Å; D41-R44 PolarHBondContact O-N 3.12Å; D41-R44 IonicContact OD1-CZ 2.72Å; D41-R44 IonicContact OD1-NE 2.64Å; D41-R44 PolarHBondContact OD1-NE 3.29Å; D41-R44 IonicContact OD1-NH2 3.68Å; D41-R44 PolarHBondContact OD1-NH2 3.33Å; D41-R44 IonicContact OD2-NH2 2.95Å; D41-A45 WeakPolarHBondContact O-CB 3.19Å; D41-A45 PolarHBondContact O-N 3.39Å; D41-R138 IonicContact OD1-NH2 3.7Å
42L95.6Very high95.2Very high42 Ų4242.7 Ų42.722%0.2227%0.266CS..Hα-helixtrans-57.4-46.7171-68.5174.2000111S38 S39 A45 E46 M75 I76 A79S38-L42 WeakPolarHBondContact O-CG 3.28Å; S38-L42 PolarHBondContact O-N 3.44Å; S39-L42 PolarHBondContact O-N 3.27Å; L42-A45 PolarHBondContact O-N 3.22Å; L42-E46 PolarHBondContact O-N 3.5Å; L42-E46 VanDerWaalsContact O-N 3.09Å; L42-M75 HydrophobicContact CB-CE 4.11Å; L42-M75 WeakPolarHBondContact O-CE 3.23Å; L42-I76 HydrophobicContact CD1-CG1 3.99Å; L42-A79 HydrophobicContact CD1-CB 4.17Å; L42-A79 HydrophobicContact CD2-CB 3.99Å
43L94.6Very high94.9Very high12 Ų1246.3 Ų46.36%0.06328%0.28CS..Hα-helixtrans-63.6-44.3176.9-67.9169.1000112.3S39 D41 A45 E46 V47 L57 M61 V67 V72 M75S39-L43 WeakPolarHBondContact O-CB 3.48Å; S39-L43 WeakPolarHBondContact O-CD1 3.44Å; S39-L43 WeakPolarHBondContact O-CG 3.46Å; S39-L43 PolarHBondContact O-N 3.09Å; D41-L43 VanDerWaalsContact C-N 3.32Å; D41-L43 PolarHBondContact O-N 3.42Å; L43-A45 VanDerWaalsContact C-N 3.34Å; L43-A45 PolarHBondContact O-N 3.12Å; L43-E46 PolarHBondContact O-N 3.44Å; L43-V47 WeakPolarHBondContact O-CG2 3.44Å; L43-V47 PolarHBondContact O-N 3.11Å; L43-L57 HydrophobicContact CD2-CD1 3.81Å; L43-L57 HydrophobicContact CD2-CD2 3.9Å; L43-L57 HydrophobicContact CD2-CG 4.4Å; L43-M61 HydrophobicContact CB-CE 4.15Å; L43-M61 HydrophobicContact CB-SD 3.72Å; L43-M61 HydrophobicContact CD1-SD 4.45Å; L43-V67 HydrophobicContact CD1-CB 4.3Å; L43-V67 HydrophobicContact CD1-CG2 3.83Å; L43-V67 HydrophobicContact CD2-CB 4.34Å; L43-V67 HydrophobicContact CD2-CG1 3.95Å; L43-V67 HydrophobicContact CD2-CG2 4.08Å; L43-V72 HydrophobicContact CD1-CG2 4.44Å; L43-V72 HydrophobicContact CD2-CG2 4.36Å; L43-M75 HydrophobicContact CD2-CE 4.46Å; L43-M75 HydrophobicContact CD2-SD 3.85Å
44R93.6Very high94.8Very high60 Ų6044.7 Ų44.723%0.22626%0.263CS..Hα-helixtrans-64.5-36.7177-79.5-176.7-73.4-82.3-1.5112.7G40 D41 E46 V47 A48 M61G40-R44 VanDerWaalsContact C-CZ 3.44Å; G40-R44 VanDerWaalsContact C-NH2 3.26Å; G40-R44 WeakPolarHBondContact O-CB 3.15Å; G40-R44 WeakPolarHBondContact O-CG 3.4Å; G40-R44 PolarHBondContact O-N 3.34Å; G40-R44 PolarHBondContact O-NE 3.1Å; G40-R44 PolarHBondContact O-NH1 3.25Å; G40-R44 PolarHBondContact O-NH2 2.84Å; D41-R44 PolarHBondContact O-N 3.12Å; D41-R44 IonicContact OD1-CZ 2.72Å; D41-R44 IonicContact OD1-NE 2.64Å; D41-R44 PolarHBondContact OD1-NE 3.29Å; D41-R44 IonicContact OD1-NH2 3.68Å; D41-R44 PolarHBondContact OD1-NH2 3.33Å; D41-R44 IonicContact OD2-NH2 2.95Å; R44-E46 VanDerWaalsContact C-N 3.33Å; R44-V47 PolarHBondContact O-N 2.66Å; R44-A48 WeakPolarHBondContact O-CB 3.29Å; R44-A48 PolarHBondContact O-N 3Å; R44-M61 HydrophobicContact CG-CE 3.85Å
45A94.4Very high94.5Very high65 Ų6548.9 Ų48.954%0.53728%0.281SS..Hα-helixtrans-63.9-40.717500000111.2D41 L42 L43 A48 S49D41-A45 WeakPolarHBondContact O-CB 3.19Å; D41-A45 PolarHBondContact O-N 3.39Å; L42-A45 PolarHBondContact O-N 3.22Å; L43-A45 VanDerWaalsContact C-N 3.34Å; L43-A45 PolarHBondContact O-N 3.12Å; A45-A48 PolarHBondContact O-N 2.9Å; A45-S49 PolarHBondContact O-N 3.1Å; A45-S49 VanDerWaalsContact O-N 3.1Å
46E94.8Very high94.3Very high33 Ų3353.8 Ų53.815%0.15430%0.303CS..Hα-helixtrans-64.8-42.3174.2-175.864.9-16100111.9L42 L43 R44 A48 S49 S51 R53 L57 M75L42-E46 PolarHBondContact O-N 3.5Å; L42-E46 VanDerWaalsContact O-N 3.09Å; L43-E46 PolarHBondContact O-N 3.44Å; R44-E46 VanDerWaalsContact C-N 3.33Å; E46-A48 VanDerWaalsContact C-N 3.31Å; E46-A48 PolarHBondContact O-N 2.86Å; E46-S49 WeakPolarHBondContact O-CB 3.44Å; E46-S49 PolarHBondContact O-N 2.89Å; E46-S49 PolarHBondContact O-OG 3.44Å; E46-S51 PolarHBondContact OE1-OG 2.84Å; E46-R53 HydrophobicContact CG-CG 4.27Å; E46-R53 IonicContact OE1-CZ 3.82Å; E46-R53 IonicContact OE1-NE 3.92Å; E46-R53 PolarHBondContact OE1-NE 2.98Å; E46-R53 IonicContact OE1-NH2 2.74Å; E46-R53 PolarHBondContact OE1-NH2 3.06Å; E46-R53 VanDerWaalsContact OE1-NH2 3.09Å; E46-R53 IonicContact OE2-CZ 2.71Å; E46-R53 IonicContact OE2-NE 3.96Å; E46-R53 IonicContact OE2-NH2 3.73Å; E46-R53 PolarHBondContact OE2-NH2 2.77Å; E46-L57 HydrophobicContact CB-CD1 3.88Å; E46-L57 HydrophobicContact CG-CD1 3.57Å; E46-M75 HydrophobicContact CB-CE 3.69Å; E46-M75 HydrophobicContact CG-CE 4.29Å
47V93.8Very high94.1Very high32 Ų3251.6 Ų51.619%0.19429%0.293CS..Hα-helixtrans-57.5-45.6172.8172.10000110.7L43 R44 S49 G50 G54 L57 Q58 M61L43-V47 WeakPolarHBondContact O-CG2 3.44Å; L43-V47 PolarHBondContact O-N 3.11Å; R44-V47 PolarHBondContact O-N 2.66Å; V47-S49 PolarHBondContact O-N 3.46Å; V47-G50 PolarHBondContact O-N 2.92Å; V47-G50 VanDerWaalsContact O-N 3.16Å; V47-G54 WeakPolarHBondContact CG2-O 3.41Å; V47-L57 HydrophobicContact CG2-CB 3.91Å; V47-Q58 HydrophobicContact CG1-CB 3.86Å; V47-Q58 HydrophobicContact CG1-CG 4.02Å; V47-Q58 HydrophobicContact CG2-CB 4.1Å; V47-M61 HydrophobicContact CG2-SD 4.23Å
48A94.3Very high93.8Very high87 Ų8754.8 Ų54.872%0.71931%0.307SS*.Hα-helixtrans-66-21.5-179.600000113.6R44 A45 E46 G50R44-A48 WeakPolarHBondContact O-CB 3.29Å; R44-A48 PolarHBondContact O-N 3Å; A45-A48 PolarHBondContact O-N 2.9Å; E46-A48 VanDerWaalsContact C-N 3.31Å; E46-A48 PolarHBondContact O-N 2.86Å; A48-G50 PolarHBondContact O-N 3.38Å
49S94.3Very high93.7Very high74 Ų7456.3 Ų56.352%0.51732%0.32SS..THydrogen-bonded Turntrans-66.8-18.8174.879.70000113.6A45 E46 V47 S51A45-S49 PolarHBondContact O-N 3.1Å; A45-S49 VanDerWaalsContact O-N 3.1Å; E46-S49 WeakPolarHBondContact O-CB 3.44Å; E46-S49 PolarHBondContact O-N 2.89Å; E46-S49 PolarHBondContact O-OG 3.44Å; V47-S49 PolarHBondContact O-N 3.46Å; S49-S51 PolarHBondContact O-N 3.24Å; S49-S51 WeakPolarHBondContact OG-CB 3.31Å; S49-S51 PolarHBondContact OG-N 3.46Å; S49-S51 PolarHBondContact OG-OG 2.95Å
50G92.6Very high93.6Very high48 Ų4858 Ų5850%0.49533%0.329SS..THydrogen-bonded Turntrans73.37.7-176.500000114.7V47 A48V47-G50 PolarHBondContact O-N 2.92Å; V47-G50 VanDerWaalsContact O-N 3.16Å; A48-G50 PolarHBondContact O-N 3.38Å
51S93.4Very high93.4Very high35 Ų3559 Ų5925%0.24533%0.332CS..  trans-61.7157.9177.577.60000112E46 S49 R53 G54 K55E46-S51 PolarHBondContact OE1-OG 2.84Å; S49-S51 PolarHBondContact O-N 3.24Å; S49-S51 WeakPolarHBondContact OG-CB 3.31Å; S49-S51 PolarHBondContact OG-N 3.46Å; S49-S51 PolarHBondContact OG-OG 2.95Å; S51-R53 PolarHBondContact O-N 3.33Å; S51-G54 WeakPolarHBondContact O-CA 3.42Å; S51-G54 PolarHBondContact O-N 2.98Å; S51-G54 PolarHBondContact OG-N 2.85Å; S51-K55 PolarHBondContact O-N 2.85Å
52E92.2Very high93.2Very high125 Ų12559.9 Ų59.958%0.58433%0.334SS*.Hα-helixtrans-58.2-37.6173.8-75.2-57131.900111.9K55 Q56E52-K55 PolarHBondContact O-N 2.85Å; E52-K55 IonicContact OE1-NZ 3.27Å; E52-K55 PolarHBondContact OE1-NZ 3.35Å; E52-Q56 WeakPolarHBondContact O-CG 3.45Å; E52-Q56 PolarHBondContact O-N 3.27Å
53R91.3Very high93Very high119 Ų11963.1 Ų63.145%0.44935%0.346SS..Hα-helixtrans-60.5-46.7170.8-179.3172.265.4175.24.6110.9E46 S51 K55 Q56 L57E46-R53 HydrophobicContact CG-CG 4.27Å; E46-R53 IonicContact OE1-CZ 3.82Å; E46-R53 IonicContact OE1-NE 3.92Å; E46-R53 PolarHBondContact OE1-NE 2.98Å; E46-R53 IonicContact OE1-NH2 2.74Å; E46-R53 PolarHBondContact OE1-NH2 3.06Å; E46-R53 VanDerWaalsContact OE1-NH2 3.09Å; E46-R53 IonicContact OE2-CZ 2.71Å; E46-R53 IonicContact OE2-NE 3.96Å; E46-R53 IonicContact OE2-NH2 3.73Å; E46-R53 PolarHBondContact OE2-NH2 2.77Å; S51-R53 PolarHBondContact O-N 3.33Å; R53-K55 VanDerWaalsContact C-N 3.32Å; R53-K55 PolarHBondContact O-N 2.88Å; R53-Q56 WeakPolarHBondContact O-CB 3.42Å; R53-Q56 PolarHBondContact O-N 2.97Å; R53-Q56 VanDerWaalsContact O-N 3.16Å; R53-L57 HydrophobicContact CG-CD1 4.17Å; R53-L57 HydrophobicContact CG-CG 4.34Å; R53-L57 VanDerWaalsContact O-CG 3.3Å; R53-L57 WeakPolarHBondContact O-CG 3.37Å; R53-L57 PolarHBondContact O-N 2.93Å
54G93.8Very high92.6Very high0 Ų062.9 Ų62.90%035%0.347CS..Hα-helixtrans-55.5-42.6176.500000113.1V47 S51 L57 Q58V47-G54 WeakPolarHBondContact CG2-O 3.41Å; S51-G54 WeakPolarHBondContact O-CA 3.42Å; S51-G54 PolarHBondContact O-N 2.98Å; S51-G54 PolarHBondContact OG-N 2.85Å; G54-L57 PolarHBondContact O-N 2.72Å; G54-Q58 WeakPolarHBondContact O-CB 3.44Å; G54-Q58 PolarHBondContact O-N 3.42Å
55K93.1Very high92.5Very high109 Ų10965 Ų6547%0.47436%0.359SS..Hα-helixtrans-62.7-42.9176-65175-171.4169.20112.5S51 E52 R53 Q58 A59S51-K55 PolarHBondContact O-N 2.85Å; E52-K55 PolarHBondContact O-N 2.85Å; E52-K55 IonicContact OE1-NZ 3.27Å; E52-K55 PolarHBondContact OE1-NZ 3.35Å; R53-K55 VanDerWaalsContact C-N 3.32Å; R53-K55 PolarHBondContact O-N 2.88Å; K55-Q58 WeakPolarHBondContact O-CB 3.49Å; K55-Q58 PolarHBondContact O-N 3.04Å; K55-A59 PolarHBondContact O-N 3.4Å
56Q93.4Very high92.3Very high129 Ų12963.7 Ų63.760%0.60334%0.343SS*.Hα-helixtrans-63.9-43.9176.3-67.2173.8-1.500111.5E52 R53 Q58 A59 I60E52-Q56 WeakPolarHBondContact O-CG 3.45Å; E52-Q56 PolarHBondContact O-N 3.27Å; R53-Q56 WeakPolarHBondContact O-CB 3.42Å; R53-Q56 PolarHBondContact O-N 2.97Å; R53-Q56 VanDerWaalsContact O-N 3.16Å; Q56-Q58 VanDerWaalsContact C-N 3.33Å; Q56-Q58 PolarHBondContact O-N 3.24Å; Q56-A59 PolarHBondContact O-N 3.37Å; Q56-I60 WeakPolarHBondContact O-CG1 3.39Å; Q56-I60 PolarHBondContact O-N 2.78Å
57L93.9Very high92.2Very high6 Ų662.6 Ų62.63%0.03134%0.339CS..Hα-helixtrans-60.9-42.2176.1-67.2179.4000111.7L43 E46 V47 R53 G54 A59 I60 M61 V67 T71L43-L57 HydrophobicContact CD2-CD1 3.81Å; L43-L57 HydrophobicContact CD2-CD2 3.9Å; L43-L57 HydrophobicContact CD2-CG 4.4Å; E46-L57 HydrophobicContact CB-CD1 3.88Å; E46-L57 HydrophobicContact CG-CD1 3.57Å; V47-L57 HydrophobicContact CG2-CB 3.91Å; R53-L57 HydrophobicContact CG-CD1 4.17Å; R53-L57 HydrophobicContact CG-CG 4.34Å; R53-L57 VanDerWaalsContact O-CG 3.3Å; R53-L57 WeakPolarHBondContact O-CG 3.37Å; R53-L57 PolarHBondContact O-N 2.93Å; G54-L57 PolarHBondContact O-N 2.72Å; L57-A59 VanDerWaalsContact C-N 3.32Å; L57-A59 PolarHBondContact O-N 2.83Å; L57-I60 PolarHBondContact O-N 3.12Å; L57-M61 WeakPolarHBondContact O-CB 3.48Å; L57-M61 WeakPolarHBondContact O-CG 3.42Å; L57-M61 PolarHBondContact O-N 3.19Å; L57-V67 HydrophobicContact CD2-CB 4.31Å; L57-V67 HydrophobicContact CD2-CG1 3.34Å; L57-V67 HydrophobicContact CD2-CG2 3.92Å; L57-T71 HydrophobicContact CD2-CG2 4.39Å
58Q93.1Very high92.2Very high83 Ų8364.6 Ų64.639%0.38835%0.352SS..Hα-helixtrans-56.8-46.6177.8-171.5177.325.500111.5V47 G54 K55 Q56 I60 M61 Q62V47-Q58 HydrophobicContact CG1-CB 3.86Å; V47-Q58 HydrophobicContact CG1-CG 4.02Å; V47-Q58 HydrophobicContact CG2-CB 4.1Å; G54-Q58 WeakPolarHBondContact O-CB 3.44Å; G54-Q58 PolarHBondContact O-N 3.42Å; K55-Q58 WeakPolarHBondContact O-CB 3.49Å; K55-Q58 PolarHBondContact O-N 3.04Å; Q56-Q58 VanDerWaalsContact C-N 3.33Å; Q56-Q58 PolarHBondContact O-N 3.24Å; Q58-I60 PolarHBondContact O-N 3.3Å; Q58-M61 PolarHBondContact O-N 2.89Å; Q58-Q62 WeakPolarHBondContact O-CB 3.42Å; Q58-Q62 WeakPolarHBondContact O-CG 3.37Å; Q58-Q62 PolarHBondContact O-N 2.85Å
59A93.1Very high92.3Very high45 Ų4561.9 Ų61.937%0.37233%0.325SS..Hα-helixtrans-62.9-40.6-179.700000112.8K55 Q56 L57 K63K55-A59 PolarHBondContact O-N 3.4Å; Q56-A59 PolarHBondContact O-N 3.37Å; L57-A59 VanDerWaalsContact C-N 3.32Å; L57-A59 PolarHBondContact O-N 2.83Å; A59-K63 WeakPolarHBondContact O-CG 3.47Å
60I92.8Very high92.2Very high39 Ų3962.5 Ų62.520%0.232%0.323CS..Hα-helixtrans-66.5-46.6176.9-63.3168.7000110.2Q56 L57 Q58 Q62 K63 G64 E65 V67Q56-I60 WeakPolarHBondContact O-CG1 3.39Å; Q56-I60 PolarHBondContact O-N 2.78Å; L57-I60 PolarHBondContact O-N 3.12Å; Q58-I60 PolarHBondContact O-N 3.3Å; I60-Q62 PolarHBondContact O-N 2.84Å; I60-K63 PolarHBondContact O-N 3.14Å; I60-G64 PolarHBondContact O-N 2.81Å; I60-E65 HydrophobicContact CG2-CB 3.79Å; I60-E65 PolarHBondContact O-N 2.91Å; I60-V67 HydrophobicContact CG2-CG2 4.01Å
61M90.2Very high92.3Very high28 Ų2862.3 Ų62.314%0.13831%0.312CS..Hα-helixtrans-65.5-39.4-176.5-69.9176.569.400112.7L43 R44 V47 L57 Q58 K63 G64 V67L43-M61 HydrophobicContact CB-CE 4.15Å; L43-M61 HydrophobicContact CB-SD 3.72Å; L43-M61 HydrophobicContact CD1-SD 4.45Å; R44-M61 HydrophobicContact CG-CE 3.85Å; V47-M61 HydrophobicContact CG2-SD 4.23Å; L57-M61 WeakPolarHBondContact O-CB 3.48Å; L57-M61 WeakPolarHBondContact O-CG 3.42Å; L57-M61 PolarHBondContact O-N 3.19Å; Q58-M61 PolarHBondContact O-N 2.89Å; M61-K63 PolarHBondContact O-N 2.86Å; M61-G64 PolarHBondContact O-N 2.95Å; M61-V67 HydrophobicContact CG-CG2 4.33Å
62Q89.8Confident92.3Very high86 Ų8661.1 Ų61.140%0.40230%0.304SS..Hα-helixtrans-62.7-31.5177.2-76.6176.8-14.500112.6Q58 I60 G64 T145Q58-Q62 WeakPolarHBondContact O-CB 3.42Å; Q58-Q62 WeakPolarHBondContact O-CG 3.37Å; Q58-Q62 PolarHBondContact O-N 2.85Å; I60-Q62 PolarHBondContact O-N 2.84Å; Q62-G64 PolarHBondContact O-N 3.37Å; Q62-T145 PolarHBondContact O-OG1 3.13Å
63K90.5Very high92.6Very high111 Ų11155.2 Ų55.248%0.48328%0.276SS..THydrogen-bonded Turntrans-76.9-8.7174.9-65.4175.9-174.7-179.80113.5A59 I60 M61 E65 K148A59-K63 WeakPolarHBondContact O-CG 3.47Å; I60-K63 PolarHBondContact O-N 3.14Å; M61-K63 PolarHBondContact O-N 2.86Å; K63-E65 VanDerWaalsContact C-N 3.29Å; K63-E65 HydrophobicContact CB-CG 3.91Å; K63-E65 WeakPolarHBondContact CD-OE1 3.48Å; K63-K148 WeakPolarHBondContact O-CD 3.44Å
64G86.4Confident92.7Very high7 Ų753.4 Ų53.47%0.07228%0.275CS..THydrogen-bonded Turntrans73.620.7-175.700000113.6I60 M61 Q62 L152I60-G64 PolarHBondContact O-N 2.81Å; M61-G64 PolarHBondContact O-N 2.95Å; Q62-G64 PolarHBondContact O-N 3.37Å; G64-L152 WeakPolarHBondContact O-CD2 3.44Å
65E90.8Very high92.8Very high104 Ų10454.4 Ų54.449%0.48628%0.28SS..PPolyproline II helixtrans-87.2166.4-178.5-69170.2-168.300112I60 K63I60-E65 HydrophobicContact CG2-CB 3.79Å; I60-E65 PolarHBondContact O-N 2.91Å; K63-E65 VanDerWaalsContact C-N 3.29Å; K63-E65 HydrophobicContact CB-CG 3.91Å; K63-E65 WeakPolarHBondContact CD-OE1 3.48Å
66L90.1Very high93Very high38 Ų3849.2 Ų49.220%0.19926%0.258CS..PPolyproline II helixtrans-81.9132.8171.2-64.6-178.6000110.8R97 E98 L152L66-R97 HydrophobicContact CD1-CB 4.49Å; L66-R97 HydrophobicContact CD2-CB 4Å; L66-R97 HydrophobicContact CD2-CG 4.46Å; L66-E98 VanDerWaalsContact CD1-CD 3.42Å; L66-E98 HydrophobicContact CD1-CG 3.58Å; L66-E98 VanDerWaalsContact CD1-OE1 3.24Å; L66-E98 WeakPolarHBondContact CD1-OE1 3.06Å; L66-L152 HydrophobicContact CD1-CD1 4.22Å; L66-L152 HydrophobicContact CD2-CD2 3.79Å; L66-L152 HydrophobicContact CD2-CG 4.38Å; L66-L152 HydrophobicContact CG-CD1 4.12Å; L66-L152 HydrophobicContact CG-CD2 3.71Å; L66-L152 HydrophobicContact CG-CG 4.21Å
67V93.4Very high93.1Very high10 Ų1045.6 Ų45.66%0.06124%0.24CC..PPolyproline II helixtrans-68.4144.5167.3177.20000109.2L43 L57 I60 M61 T71 V72L43-V67 HydrophobicContact CD1-CB 4.3Å; L43-V67 HydrophobicContact CD1-CG2 3.83Å; L43-V67 HydrophobicContact CD2-CB 4.34Å; L43-V67 HydrophobicContact CD2-CG1 3.95Å; L43-V67 HydrophobicContact CD2-CG2 4.08Å; L57-V67 HydrophobicContact CD2-CB 4.31Å; L57-V67 HydrophobicContact CD2-CG1 3.34Å; L57-V67 HydrophobicContact CD2-CG2 3.92Å; I60-V67 HydrophobicContact CG2-CG2 4.01Å; M61-V67 HydrophobicContact CG-CG2 4.33Å; V67-T71 HydrophobicContact CG1-CG2 4.26Å; V67-V72 HydrophobicContact CB-CG2 3.66Å; V67-V72 HydrophobicContact CG1-CG2 3.61Å
68P94.5Very high93.2Very high74 Ų7450.4 Ų50.448%0.48127%0.265SS..PPolyproline II helixtrans-50.7139.6178.9-30.436.6000114D70 T71 V72P68-D70 PolarHBondContact O-N 3.31Å; P68-T71 PolarHBondContact O-N 3.35Å; P68-V72 PolarHBondContact O-N 3.49Å
69L94.8Very high93.3Very high29 Ų2947.3 Ų47.315%0.15225%0.254CS..Hα-helixtrans-51.6-53.4-174.9178.5160000112.6T71 V72 L73 K100 Q101 E104L69-T71 VanDerWaalsContact C-N 3.29Å; L69-T71 PolarHBondContact O-N 3.38Å; L69-V72 PolarHBondContact O-N 3.47Å; L69-L73 HydrophobicContact CD2-CB 4.39Å; L69-L73 HydrophobicContact CD2-CD2 4Å; L69-L73 VanDerWaalsContact O-CB 3.27Å; L69-L73 WeakPolarHBondContact O-CB 3.23Å; L69-L73 PolarHBondContact O-N 3.19Å; L69-K100 HydrophobicContact CD1-CB 4.38Å; L69-K100 HydrophobicContact CD1-CD 4.45Å; L69-K100 HydrophobicContact CD1-CG 3.95Å; L69-Q101 HydrophobicContact CB-CG 4.35Å; L69-Q101 HydrophobicContact CD1-CB 4.42Å; L69-Q101 HydrophobicContact CD1-CG 3.85Å; L69-Q101 HydrophobicContact CG-CG 3.93Å; L69-E104 HydrophobicContact CD1-CB 4.31Å; L69-E104 HydrophobicContact CD1-CG 4.09Å; L69-E104 HydrophobicContact CD2-CB 3.99Å; L69-E104 HydrophobicContact CD2-CG 4.11Å
70D93.7Very high93.5Very high88 Ų8845.1 Ų45.147%0.47124%0.236SC..Hα-helixtrans-63.3-38.4-173.5-71.7-45.1000111.3P68 L73 D74 K108P68-D70 PolarHBondContact O-N 3.31Å; D70-L73 PolarHBondContact O-N 3.46Å; D70-D74 WeakPolarHBondContact O-CB 3.43Å; D70-D74 VanDerWaalsContact O-CG 3.31Å; D70-D74 PolarHBondContact O-N 3.14Å; D70-K108 IonicContact OD1-NZ 3.56Å; D70-K108 PolarHBondContact OD1-NZ 2.93Å
71T93.2Very high93.7Very high44 Ų4444.4 Ų44.427%0.2723%0.232SC..Hα-helixtrans-61-49.6176.6-52.40000111.8L57 V67 P68 L69 M75L57-T71 HydrophobicContact CD2-CG2 4.39Å; V67-T71 HydrophobicContact CG1-CG2 4.26Å; P68-T71 PolarHBondContact O-N 3.35Å; L69-T71 VanDerWaalsContact C-N 3.29Å; L69-T71 PolarHBondContact O-N 3.38Å; T71-M75 HydrophobicContact CG2-SD 4.31Å; T71-M75 VanDerWaalsContact O-CG 3.25Å; T71-M75 WeakPolarHBondContact O-CG 3.21Å; T71-M75 PolarHBondContact O-N 2.89Å
72V95.4Very high93.9Very high10 Ų1046.8 Ų46.86%0.06126%0.257CS..Hα-helixtrans-68.2-39.6-179-176.10000110.9L43 V67 P68 L69 M75 I76 Y95L43-V72 HydrophobicContact CD1-CG2 4.44Å; L43-V72 HydrophobicContact CD2-CG2 4.36Å; V67-V72 HydrophobicContact CB-CG2 3.66Å; V67-V72 HydrophobicContact CG1-CG2 3.61Å; P68-V72 PolarHBondContact O-N 3.49Å; L69-V72 PolarHBondContact O-N 3.47Å; V72-M75 PolarHBondContact O-N 2.89Å; V72-I76 HydrophobicContact CG1-CD1 3.87Å; V72-I76 HydrophobicContact CG1-CG1 4.43Å; V72-I76 WeakPolarHBondContact O-CG1 3.36Å; V72-I76 PolarHBondContact O-N 2.64Å; V72-Y95 HydrophobicContact CB-CE2 4.31Å; V72-Y95 HydrophobicContact CG1-CD2 3.67Å; V72-Y95 HydrophobicContact CG1-CE2 3.92Å
73L96.5Very high94.2Very high0 Ų047.8 Ų47.80%026%0.26CS..Hα-helixtrans-65.1-43.6-179.2-178.556.1000111.9L69 D70 I76 K77 E104 F105 K108 I109L69-L73 HydrophobicContact CD2-CB 4.39Å; L69-L73 HydrophobicContact CD2-CD2 4Å; L69-L73 VanDerWaalsContact O-CB 3.27Å; L69-L73 WeakPolarHBondContact O-CB 3.23Å; L69-L73 PolarHBondContact O-N 3.19Å; D70-L73 PolarHBondContact O-N 3.46Å; L73-I76 PolarHBondContact O-N 3.02Å; L73-K77 WeakPolarHBondContact O-CB 3.28Å; L73-K77 PolarHBondContact O-N 2.77Å; L73-E104 HydrophobicContact CD2-CB 3.87Å; L73-F105 HydrophobicContact CD1-CB 4.04Å; L73-F105 HydrophobicContact CD1-CD2 3.83Å; L73-F105 HydrophobicContact CD1-CG 4.3Å; L73-K108 HydrophobicContact CD2-CB 4.46Å; L73-K108 HydrophobicContact CD2-CD 3.77Å; L73-I109 HydrophobicContact CD1-CD1 3.51Å; L73-I109 HydrophobicContact CD1-CG1 4.26Å
74D94.9Very high94.3Very high81 Ų8143.3 Ų43.343%0.43324%0.244SC..Hα-helixtrans-63.8-43.5176.5-73.7-15.5000111.1D70 I76 K77 D78D70-D74 WeakPolarHBondContact O-CB 3.43Å; D70-D74 VanDerWaalsContact O-CG 3.31Å; D70-D74 PolarHBondContact O-N 3.14Å; D74-I76 PolarHBondContact O-N 2.92Å; D74-K77 WeakPolarHBondContact O-CB 3.49Å; D74-K77 PolarHBondContact O-N 3.41Å; D74-D78 PolarHBondContact O-N 3.11Å
75M95.6Very high94.5Very high22 Ų2248.8 Ų48.811%0.10827%0.271CS..Hα-helixtrans-60.9-41.9176.2-69176.982.700112.6L42 L43 E46 T71 V72 A79L42-M75 HydrophobicContact CB-CE 4.11Å; L42-M75 WeakPolarHBondContact O-CE 3.23Å; L43-M75 HydrophobicContact CD2-CE 4.46Å; L43-M75 HydrophobicContact CD2-SD 3.85Å; E46-M75 HydrophobicContact CB-CE 3.69Å; E46-M75 HydrophobicContact CG-CE 4.29Å; T71-M75 HydrophobicContact CG2-SD 4.31Å; T71-M75 VanDerWaalsContact O-CG 3.25Å; T71-M75 WeakPolarHBondContact O-CG 3.21Å; T71-M75 PolarHBondContact O-N 2.89Å; V72-M75 PolarHBondContact O-N 2.89Å; M75-A79 WeakPolarHBondContact O-CB 3.37Å; M75-A79 PolarHBondContact O-N 3.31Å; M75-A79 VanDerWaalsContact O-N 3.14Å
76I97.3Very high94.6Very high0 Ų049.4 Ų49.40%028%0.282CS..Hα-helixtrans-65.5-44.6175.7-69169000110.2L42 V72 L73 D74 D78 A79 M80 I92 Y95 F105L42-I76 HydrophobicContact CD1-CG1 3.99Å; V72-I76 HydrophobicContact CG1-CD1 3.87Å; V72-I76 HydrophobicContact CG1-CG1 4.43Å; V72-I76 WeakPolarHBondContact O-CG1 3.36Å; V72-I76 PolarHBondContact O-N 2.64Å; L73-I76 PolarHBondContact O-N 3.02Å; D74-I76 PolarHBondContact O-N 2.92Å; I76-D78 PolarHBondContact O-N 2.96Å; I76-A79 PolarHBondContact O-N 3.09Å; I76-M80 HydrophobicContact CG2-CG 4.29Å; I76-M80 HydrophobicContact CG2-SD 3.94Å; I76-M80 VanDerWaalsContact O-CG 3.31Å; I76-M80 WeakPolarHBondContact O-CG 3.04Å; I76-M80 PolarHBondContact O-N 2.79Å; I76-I92 HydrophobicContact CD1-CG2 4.25Å; I76-I92 HydrophobicContact CG2-CD1 4.16Å; I76-I92 HydrophobicContact CG2-CG2 4.45Å; I76-Y95 HydrophobicContact CD1-CD1 4.04Å; I76-Y95 HydrophobicContact CD1-CD2 3.55Å; I76-Y95 HydrophobicContact CD1-CE2 4.09Å; I76-Y95 HydrophobicContact CD1-CG 3.5Å; I76-F105 HydrophobicContact CG2-CE2 3.88Å
77K96.1Very high94.8Very high52 Ų5248.7 Ų48.723%0.22628%0.28CS..Hα-helixtrans-59.1-48.3179.6-173.7172.4178.1169.30111.8L73 D74 A79 M80 I81 K108 I109L73-K77 WeakPolarHBondContact O-CB 3.28Å; L73-K77 PolarHBondContact O-N 2.77Å; D74-K77 WeakPolarHBondContact O-CB 3.49Å; D74-K77 PolarHBondContact O-N 3.41Å; K77-A79 VanDerWaalsContact C-N 3.33Å; K77-A79 PolarHBondContact O-N 2.83Å; K77-M80 PolarHBondContact O-N 3.13Å; K77-I81 HydrophobicContact CG-CD1 4.03Å; K77-I81 WeakPolarHBondContact O-CG1 3.3Å; K77-I81 PolarHBondContact O-N 3.46Å; K77-K108 PolarHBondContact NZ-O 3.41Å; K77-I109 HydrophobicContact CB-CD1 3.81Å; K77-I109 HydrophobicContact CB-CG1 4.28Å; K77-I109 HydrophobicContact CD-CG1 4.25Å; K77-I109 HydrophobicContact CG-CD1 4.22Å; K77-I109 HydrophobicContact CG-CG1 4.16Å
78D95Very high94.8Very high107 Ų10755.7 Ų55.757%0.57231%0.31SS*.Hα-helixtrans-61.8-43.5179.1-71.2-16000111.1D74 I76 M80 I81 A82D74-D78 PolarHBondContact O-N 3.11Å; I76-D78 PolarHBondContact O-N 2.96Å; D78-M80 VanDerWaalsContact C-N 3.35Å; D78-M80 PolarHBondContact O-N 3.04Å; D78-I81 PolarHBondContact O-N 3.1Å; D78-A82 WeakPolarHBondContact O-CB 3.44Å; D78-A82 PolarHBondContact O-N 2.58Å
79A96.4Very high94.9Very high18 Ų1852.3 Ų52.315%0.14929%0.288CS..Hα-helixtrans-64-37.9176.800000112.7L37 L42 M75 I76 K77 K83L37-A79 HydrophobicContact CD1-CB 4.08Å; L37-A79 HydrophobicContact CD2-CB 3.96Å; L42-A79 HydrophobicContact CD1-CB 4.17Å; L42-A79 HydrophobicContact CD2-CB 3.99Å; M75-A79 WeakPolarHBondContact O-CB 3.37Å; M75-A79 PolarHBondContact O-N 3.31Å; M75-A79 VanDerWaalsContact O-N 3.14Å; I76-A79 PolarHBondContact O-N 3.09Å; K77-A79 VanDerWaalsContact C-N 3.33Å; K77-A79 PolarHBondContact O-N 2.83Å; A79-K83 PolarHBondContact O-N 3.29Å
80M97Very high95.1Very high0 Ų051 Ų510%028%0.281CS..Hα-helixtrans-65.1-47.6174.1-72.51787000111.5I5 I10 L37 I76 K77 D78 A82 K83 A84 F90 I92 F105 I109I5-M80 HydrophobicContact CB-CE 4.47Å; I5-M80 HydrophobicContact CD1-CB 4.25Å; I5-M80 HydrophobicContact CD1-CE 4.44Å; I5-M80 HydrophobicContact CG2-CB 4.24Å; I10-M80 HydrophobicContact CD1-CE 3.91Å; I10-M80 HydrophobicContact CG1-CE 4.01Å; L37-M80 HydrophobicContact CD1-CB 4.29Å; L37-M80 HydrophobicContact CD1-CG 3.38Å; I76-M80 HydrophobicContact CG2-CG 4.29Å; I76-M80 HydrophobicContact CG2-SD 3.94Å; I76-M80 VanDerWaalsContact O-CG 3.31Å; I76-M80 WeakPolarHBondContact O-CG 3.04Å; I76-M80 PolarHBondContact O-N 2.79Å; K77-M80 PolarHBondContact O-N 3.13Å; D78-M80 VanDerWaalsContact C-N 3.35Å; D78-M80 PolarHBondContact O-N 3.04Å; M80-A82 VanDerWaalsContact C-N 3.3Å; M80-A82 PolarHBondContact O-N 3.17Å; M80-K83 CarbonylContact O-C 3.59Å; M80-K83 PolarHBondContact O-N 3.39Å; M80-K83 VanDerWaalsContact O-N 3.1Å; M80-A84 PolarHBondContact O-N 2.84Å; M80-F90 HydrophobicContact CB-CD1 4.44Å; M80-F90 HydrophobicContact CB-CE1 4.07Å; M80-F90 HydrophobicContact CB-CZ 4.18Å; M80-F90 HydrophobicContact CE-CB 4.35Å; M80-F90 HydrophobicContact CE-CD2 3.77Å; M80-F90 HydrophobicContact CE-CE2 4.19Å; M80-F90 HydrophobicContact CE-CG 3.97Å; M80-F90 HydrophobicContact CG-CD1 3.91Å; M80-F90 HydrophobicContact CG-CE1 4.04Å; M80-F90 HydrophobicContact CG-CG 4.24Å; M80-F90 HydrophobicContact CG-CZ 4.48Å; M80-F90 WeakPolarHBondContact O-CZ 2.86Å; M80-I92 HydrophobicContact CG-CD1 4.35Å; M80-I92 HydrophobicContact SD-CD1 3.97Å; M80-F105 HydrophobicContact CE-CZ 4.27Å; M80-F105 HydrophobicContact SD-CE2 4.09Å; M80-F105 HydrophobicContact SD-CZ 3.86Å; M80-I109 HydrophobicContact CE-CG2 3.68Å; M80-I109 HydrophobicContact SD-CD1 4.32Å; M80-I109 HydrophobicContact SD-CG2 3.8Å
81I95.5Very high95.3Very high23 Ų2346.9 Ų46.912%0.11826%0.259CS..Hα-helixtrans-59.6-42.7179.2-69.3170.7000110.7M1 I5 K77 D78 K83 A84M1-I81 HydrophobicContact CE-CG2 3.79Å; M1-I81 HydrophobicContact CG-CG2 3.99Å; M1-I81 HydrophobicContact SD-CG2 4.32Å; I5-I81 HydrophobicContact CD1-CG1 4.02Å; I5-I81 HydrophobicContact CG2-CG1 4.44Å; K77-I81 HydrophobicContact CG-CD1 4.03Å; K77-I81 WeakPolarHBondContact O-CG1 3.3Å; K77-I81 PolarHBondContact O-N 3.46Å; D78-I81 PolarHBondContact O-N 3.1Å; I81-K83 PolarHBondContact O-N 3.24Å; I81-K83 VanDerWaalsContact O-N 3.15Å; I81-A84 WeakPolarHBondContact O-CB 3.34Å; I81-A84 PolarHBondContact O-N 3.07Å
82A95.6Very high95.6Very high79 Ų7944.8 Ų44.865%0.65325%0.246SC*.Hα-helixtrans-62.7-19.9179.300000114D78 M80D78-A82 WeakPolarHBondContact O-CB 3.44Å; D78-A82 PolarHBondContact O-N 2.58Å; M80-A82 VanDerWaalsContact C-N 3.3Å; M80-A82 PolarHBondContact O-N 3.17Å
83K95.5Very high95.7Very high106 Ų10644.9 Ų44.946%0.46125%0.246SC..Hα-helixtrans-114.41.6-179.6-62.6-63.1-175.6-178.80113.6T35 A79 M80 I81 D85 V86 S87 F90T35-K83 HydrophobicContact CG2-CB 4.04Å; T35-K83 HydrophobicContact CG2-CG 4.02Å; A79-K83 PolarHBondContact O-N 3.29Å; M80-K83 CarbonylContact O-C 3.59Å; M80-K83 PolarHBondContact O-N 3.39Å; M80-K83 VanDerWaalsContact O-N 3.1Å; I81-K83 PolarHBondContact O-N 3.24Å; I81-K83 VanDerWaalsContact O-N 3.15Å; K83-D85 VanDerWaalsContact C-N 3.27Å; K83-D85 PolarHBondContact O-N 3.24Å; K83-V86 HydrophobicContact CD-CG2 4.38Å; K83-V86 WeakPolarHBondContact O-CG2 3.33Å; K83-V86 PolarHBondContact O-N 3.18Å; K83-S87 WeakPolarHBondContact O-CB 3.47Å; K83-S87 PolarHBondContact O-N 2.76Å; K83-F90 HydrophobicContact CB-CE1 4.07Å; K83-F90 HydrophobicContact CB-CZ 4.5Å
84A92.8Very high95.5Very high18 Ų1845.2 Ų45.215%0.14925%0.25CS..THydrogen-bonded Turntrans-57.7-38.1-173.100000113.2K4 I5 M80 I81 V86K4-A84 HydrophobicContact CB-CB 3.81Å; K4-A84 HydrophobicContact CD-CB 4.44Å; I5-A84 HydrophobicContact CG2-CB 3.65Å; M80-A84 PolarHBondContact O-N 2.84Å; I81-A84 WeakPolarHBondContact O-CB 3.34Å; I81-A84 PolarHBondContact O-N 3.07Å; A84-V86 VanDerWaalsContact C-N 3.28Å; A84-V86 PolarHBondContact O-N 2.79Å
85D91.3Very high95.6Very high121 Ų12141.4 Ų41.465%0.64723%0.23SC*.THydrogen-bonded Turntrans-75.3-14-174.8-59.5-42000113.8K4 K83K4-D85 IonicContact NZ-OD1 3.38Å; K4-D85 PolarHBondContact NZ-OD1 2.74Å; K4-D85 IonicContact NZ-OD2 2.76Å; K4-D85 PolarHBondContact NZ-OD2 2.63Å; K83-D85 VanDerWaalsContact C-N 3.27Å; K83-D85 PolarHBondContact O-N 3.24Å
86V92.3Very high95.7Very high117 Ų11740.4 Ų40.471%0.70923%0.225SC*.THydrogen-bonded Turntrans-124-10.5-174.4-61.60000113.9K83 A84K83-V86 HydrophobicContact CD-CG2 4.38Å; K83-V86 WeakPolarHBondContact O-CG2 3.33Å; K83-V86 PolarHBondContact O-N 3.18Å; A84-V86 VanDerWaalsContact C-N 3.28Å; A84-V86 PolarHBondContact O-N 2.79Å
87S93.5Very high95.7Very high24 Ų2444.5 Ų44.517%0.16824%0.24CC..  trans-82.5135.3-173.6-173.30000111.7T35 K83 G89T35-S87 WeakPolarHBondContact CB-OG 3.36Å; T35-S87 VanDerWaalsContact OG1-CB 3.23Å; T35-S87 WeakPolarHBondContact OG1-CB 3.48Å; T35-S87 PolarHBondContact OG1-OG 3.15Å; K83-S87 WeakPolarHBondContact O-CB 3.47Å; K83-S87 PolarHBondContact O-N 2.76Å; S87-G89 VanDerWaalsContact C-N 3.27Å; S87-G89 PolarHBondContact OG-N 2.96Å; S87-G89 PolarHBondContact OG-O 3.4Å
88K93.8Very high95.8Very high157 Ų15745.6 Ų45.668%0.68325%0.246SC*.SBendtrans-81.2-8.3168.5-64.7-175.5176.4-179.20113.5
89G96.9Very high95.9Very high2 Ų242.4 Ų42.42%0.02123%0.231CC..  trans154.5162.7-17400000110.4K9 Y34 T35 S87K9-G89 CarbonylContact O-C 3.56Å; K9-G89 WeakPolarHBondContact O-CA 3.28Å; Y34-G89 CarbonylContact C-O 3.55Å; Y34-G89 WeakPolarHBondContact CA-O 3.45Å; T35-G89 PolarHBondContact N-O 2.9Å; S87-G89 VanDerWaalsContact C-N 3.27Å; S87-G89 PolarHBondContact OG-N 2.96Å; S87-G89 PolarHBondContact OG-O 3.4Å
90F98.5Very high96Very high3 Ų347.8 Ų47.81%0.01325%0.251CS..EExtended strand (participates in β ladder)trans-114132.9-174.3-65.2-84.4000111.6A8 K9 I11 T35 L37 M80 K83 I92A8-F90 HydrophobicContact CB-CD2 3.75Å; A8-F90 HydrophobicContact CB-CE2 3.7Å; K9-F90 PolarHBondContact O-N 2.79Å; I11-F90 PolarHBondContact N-O 3.34Å; T35-F90 HydrophobicContact CG2-CD1 4.16Å; T35-F90 HydrophobicContact CG2-CE1 4.16Å; T35-F90 WeakPolarHBondContact O-CA 3.42Å; L37-F90 HydrophobicContact CD1-CD1 3.76Å; L37-F90 HydrophobicContact CD1-CE1 4.21Å; L37-F90 HydrophobicContact CG-CD1 4.34Å; M80-F90 HydrophobicContact CB-CD1 4.44Å; M80-F90 HydrophobicContact CB-CE1 4.07Å; M80-F90 HydrophobicContact CB-CZ 4.18Å; M80-F90 HydrophobicContact CE-CB 4.35Å; M80-F90 HydrophobicContact CE-CD2 3.77Å; M80-F90 HydrophobicContact CE-CE2 4.19Å; M80-F90 HydrophobicContact CE-CG 3.97Å; M80-F90 HydrophobicContact CG-CD1 3.91Å; M80-F90 HydrophobicContact CG-CE1 4.04Å; M80-F90 HydrophobicContact CG-CG 4.24Å; M80-F90 HydrophobicContact CG-CZ 4.48Å; M80-F90 WeakPolarHBondContact O-CZ 2.86Å; K83-F90 HydrophobicContact CB-CE1 4.07Å; K83-F90 HydrophobicContact CB-CZ 4.5Å; F90-I92 HydrophobicContact CB-CD1 3.91Å
91L98.7Very high96Very high0 Ų048 Ų480%025%0.252CS..EExtended strand (participates in β ladder)trans-99.7113.3164.9-47.7174.4000107.3I11 V13 C25 I28 V29 Y34 T35 H36 L37I11-L91 HydrophobicContact CB-CD2 3.94Å; I11-L91 HydrophobicContact CD1-CD2 3.98Å; I11-L91 HydrophobicContact CG1-CD2 4.37Å; I11-L91 HydrophobicContact CG2-CD2 4.38Å; I11-L91 WeakPolarHBondContact O-CA 3.32Å; V13-L91 HydrophobicContact CG2-CB 4.34Å; C25-L91 HydrophobicContact CB-CD1 4.1Å; I28-L91 HydrophobicContact CB-CD1 3.67Å; I28-L91 HydrophobicContact CD1-CD1 4.1Å; I28-L91 HydrophobicContact CD1-CD2 4.39Å; I28-L91 HydrophobicContact CG2-CD1 3.57Å; I28-L91 HydrophobicContact CG2-CD2 3.86Å; I28-L91 HydrophobicContact CG2-CG 4.27Å; V29-L91 HydrophobicContact CG2-CD1 4.18Å; Y34-L91 HydrophobicContact CD1-CD2 3.69Å; Y34-L91 HydrophobicContact CD1-CG 4.23Å; Y34-L91 HydrophobicContact CE1-CD2 4.42Å; Y34-L91 HydrophobicContact CG-CD2 4.08Å; Y34-L91 HydrophobicContact CG-CG 4.36Å; T35-L91 PolarHBondContact O-N 3Å; H36-L91 HydrophobicContact CB-CD1 4.44Å; L37-L91 PolarHBondContact N-O 3.06Å
92I98.6Very high96.2Very high1 Ų146.9 Ų46.91%0.00525%0.246CC..EExtended strand (participates in β ladder)trans-97.398.5178-49.1-56.6000107.4I10 I11 F12 V13 L37 I76 M80 F90 Y95 F105I10-I92 HydrophobicContact CG2-CG1 4.01Å; I11-I92 PolarHBondContact O-N 3.42Å; F12-I92 HydrophobicContact CD1-CB 3.87Å; F12-I92 HydrophobicContact CD1-CG1 4.11Å; F12-I92 HydrophobicContact CD1-CG2 4.39Å; F12-I92 HydrophobicContact CE1-CB 4.25Å; F12-I92 HydrophobicContact CE1-CG1 4.19Å; F12-I92 HydrophobicContact CE1-CG2 4.48Å; V13-I92 PolarHBondContact N-O 3.46Å; L37-I92 HydrophobicContact CB-CD1 4.28Å; L37-I92 HydrophobicContact CD1-CD1 4.19Å; I76-I92 HydrophobicContact CD1-CG2 4.25Å; I76-I92 HydrophobicContact CG2-CD1 4.16Å; I76-I92 HydrophobicContact CG2-CG2 4.45Å; M80-I92 HydrophobicContact CG-CD1 4.35Å; M80-I92 HydrophobicContact SD-CD1 3.97Å; F90-I92 HydrophobicContact CB-CD1 3.91Å; I92-Y95 HydrophobicContact CG2-CD1 4.28Å; I92-Y95 HydrophobicContact CG2-CG 4.43Å; I92-F105 HydrophobicContact CG1-CE2 4.34Å; I92-F105 HydrophobicContact CG1-CZ 4.18Å
93D97.9Very high96.3Very high11 Ų1147.6 Ų47.66%0.05924%0.236CC..EExtended strand (participates in β ladder)trans-92.3123.9-174.5174.712.7000111.4K21 H36 L37 S38 S39 Y95K21-D93 VanDerWaalsContact CB-OD1 3.29Å; K21-D93 WeakPolarHBondContact CB-OD1 3.46Å; K21-D93 WeakPolarHBondContact CD-OD1 3.28Å; K21-D93 VanDerWaalsContact CE-OD1 3.27Å; K21-D93 WeakPolarHBondContact CE-OD1 3.44Å; H36-D93 IonicContact CE1-OD2 2.76Å; H36-D93 VanDerWaalsContact NE2-CB 3.28Å; H36-D93 WeakPolarHBondContact NE2-CB 3.46Å; H36-D93 IonicContact NE2-OD2 3.77Å; H36-D93 PolarHBondContact NE2-OD2 2.9Å; L37-D93 PolarHBondContact O-N 3.08Å; S38-D93 WeakPolarHBondContact CA-O 3.38Å; S39-D93 PolarHBondContact N-O 3.34Å; S39-D93 PolarHBondContact OG-O 3.48Å; D93-Y95 VanDerWaalsContact C-N 3.31Å
94G91.4Very high96.4Very high8 Ų844.3 Ų44.38%0.08222%0.222CC..THydrogen-bonded Turntrans75.222.6177.100000113.4V13 S39 R97V13-G94 PolarHBondContact O-N 3.33Å; V13-G94 VanDerWaalsContact O-N 3.15Å; S39-G94 PolarHBondContact OG-O 2.95Å; G94-R97 VanDerWaalsContact O-CG 3.28Å; G94-R97 WeakPolarHBondContact O-CG 3.35Å; G94-R97 PolarHBondContact O-NE 3.45Å
95Y97.9Very high96.6Very high1 Ų143.5 Ų43.50%0.00422%0.215CC..  trans-147141.9168.8-173.5-74.2000108.6V72 I76 I92 D93 Q101 F105V72-Y95 HydrophobicContact CB-CE2 4.31Å; V72-Y95 HydrophobicContact CG1-CD2 3.67Å; V72-Y95 HydrophobicContact CG1-CE2 3.92Å; I76-Y95 HydrophobicContact CD1-CD1 4.04Å; I76-Y95 HydrophobicContact CD1-CD2 3.55Å; I76-Y95 HydrophobicContact CD1-CE2 4.09Å; I76-Y95 HydrophobicContact CD1-CG 3.5Å; I92-Y95 HydrophobicContact CG2-CD1 4.28Å; I92-Y95 HydrophobicContact CG2-CG 4.43Å; D93-Y95 VanDerWaalsContact C-N 3.31Å; Y95-Q101 HydrophobicContact CE1-CB 4.06Å; Y95-Q101 HydrophobicContact CE2-CB 3.89Å; Y95-Q101 HydrophobicContact CE2-CG 4.06Å; Y95-Q101 WeakPolarHBondContact OH-CB 3Å; Y95-Q101 PolarHBondContact OH-O 3Å; Y95-F105 HydrophobicContact CD1-CD2 4.13Å; Y95-F105 HydrophobicContact CE1-CB 3.8Å; Y95-F105 AromaticContact CE1-CD2 3.7Å; Y95-F105 HydrophobicContact CE1-CD2 3.7Å; Y95-F105 HydrophobicContact CE1-CG 4.11Å
96P98.1Very high96.9Very high1 Ų139.1 Ų39.11%0.00619%0.191CC..  cis-76.3150.5-2.826.9-28.6000112.7F12 Q101 V160 Y164F12-P96 HydrophobicContact CD2-CG 3.87Å; F12-P96 HydrophobicContact CE2-CG 3.76Å; F12-P96 HydrophobicContact CZ-CG 4.46Å; P96-Q101 HydrophobicContact CB-CB 3.68Å; P96-V160 HydrophobicContact CG-CG1 3.78Å; P96-Y164 HydrophobicContact CG-CE2 4.16Å
97R96.9Very high97Very high85 Ų8541 Ų4132%0.32119%0.19SC..SBendtrans-106.8-6.2174.6-65.1-168.7-176.9-173.63.5113.9L66 G94 A156 T157L66-R97 HydrophobicContact CD1-CB 4.49Å; L66-R97 HydrophobicContact CD2-CB 4Å; L66-R97 HydrophobicContact CD2-CG 4.46Å; G94-R97 VanDerWaalsContact O-CG 3.28Å; G94-R97 WeakPolarHBondContact O-CG 3.35Å; G94-R97 PolarHBondContact O-NE 3.45Å; R97-A156 CarbonylContact O-C 3.12Å; R97-A156 VanDerWaalsContact O-O 3.05Å; R97-T157 WeakPolarHBondContact CA-OG1 3.21Å; R97-T157 WeakPolarHBondContact O-CA 3.49Å; R97-T157 WeakPolarHBondContact O-CB 3.41Å; R97-T157 PolarHBondContact O-N 3.1Å; R97-T157 PolarHBondContact O-OG1 3.03Å
98E97.4Very high97.1Very high75 Ų7543.4 Ų43.435%0.3520%0.197SC..SBendtrans-142.9152174.3-70.3-179.4152.500108.7L66 K100 Q101 G102 A156 V160L66-E98 VanDerWaalsContact CD1-CD 3.42Å; L66-E98 HydrophobicContact CD1-CG 3.58Å; L66-E98 VanDerWaalsContact CD1-OE1 3.24Å; L66-E98 WeakPolarHBondContact CD1-OE1 3.06Å; E98-K100 VanDerWaalsContact C-N 3.28Å; E98-K100 PolarHBondContact O-N 3.05Å; E98-Q101 HydrophobicContact CB-CG 4.17Å; E98-Q101 VanDerWaalsContact O-CB 3.3Å; E98-Q101 WeakPolarHBondContact O-CB 3.34Å; E98-Q101 PolarHBondContact O-N 2.98Å; E98-G102 PolarHBondContact O-N 3.45Å; E98-A156 HydrophobicContact CG-CB 4.01Å; E98-V160 VanDerWaalsContact C-CG2 3.41Å
99V98Very high97.1Very high41 Ų4136.7 Ų36.725%0.24817%0.168CC..Hα-helixtrans-56.1-44.9-178.5175.70000111.4Q101 G102 E103 P159 V160 F163V99-Q101 PolarHBondContact O-N 2.98Å; V99-G102 WeakPolarHBondContact O-CA 3.43Å; V99-G102 PolarHBondContact O-N 3.27Å; V99-E103 HydrophobicContact CG1-CG 4.44Å; V99-E103 PolarHBondContact O-N 3.12Å; V99-E103 VanDerWaalsContact O-N 3.08Å; V99-P159 HydrophobicContact CG2-CB 4.11Å; V99-V160 HydrophobicContact CG2-CG2 4.41Å; V99-F163 HydrophobicContact CG1-CB 4.4Å; V99-F163 HydrophobicContact CG1-CD1 4.43Å; V99-F163 HydrophobicContact CG1-CD2 3.61Å; V99-F163 HydrophobicContact CG1-CE2 3.8Å; V99-F163 HydrophobicContact CG1-CG 3.92Å; V99-F163 HydrophobicContact CG1-CZ 4.27Å; V99-F163 HydrophobicContact CG2-CB 4.25Å
100K98Very high97Very high130 Ų13037.1 Ų37.157%0.56517%0.173SC*.Hα-helixtrans-60.1-31.7179.2-170.1173.3-177.5173.90113.3L69 E98 E103 E104L69-K100 HydrophobicContact CD1-CB 4.38Å; L69-K100 HydrophobicContact CD1-CD 4.45Å; L69-K100 HydrophobicContact CD1-CG 3.95Å; E98-K100 VanDerWaalsContact C-N 3.28Å; E98-K100 PolarHBondContact O-N 3.05Å; K100-E103 PolarHBondContact O-N 3.47Å; K100-E104 WeakPolarHBondContact O-CG 3.31Å; K100-E104 PolarHBondContact O-N 3.44Å
101Q98.3Very high96.9Very high5 Ų544.4 Ų44.42%0.02320%0.204CC..Hα-helixtrans-64.6-42.3174-71.2-177.8-3.200111L69 Y95 P96 E98 V99 F105L69-Q101 HydrophobicContact CB-CG 4.35Å; L69-Q101 HydrophobicContact CD1-CB 4.42Å; L69-Q101 HydrophobicContact CD1-CG 3.85Å; L69-Q101 HydrophobicContact CG-CG 3.93Å; Y95-Q101 HydrophobicContact CE1-CB 4.06Å; Y95-Q101 HydrophobicContact CE2-CB 3.89Å; Y95-Q101 HydrophobicContact CE2-CG 4.06Å; Y95-Q101 WeakPolarHBondContact OH-CB 3Å; Y95-Q101 PolarHBondContact OH-O 3Å; P96-Q101 HydrophobicContact CB-CB 3.68Å; E98-Q101 HydrophobicContact CB-CG 4.17Å; E98-Q101 VanDerWaalsContact O-CB 3.3Å; E98-Q101 WeakPolarHBondContact O-CB 3.34Å; E98-Q101 PolarHBondContact O-N 2.98Å; V99-Q101 PolarHBondContact O-N 2.98Å; Q101-F105 VanDerWaalsContact O-CB 3.31Å; Q101-F105 WeakPolarHBondContact O-CB 3.2Å; Q101-F105 PolarHBondContact O-N 2.67Å
102G98.2Very high96.9Very high0 Ų045 Ų450%021%0.208CC..Hα-helixtrans-61.9-46.517500000112E98 V99 E104 F105 E106 Y164E98-G102 PolarHBondContact O-N 3.45Å; V99-G102 WeakPolarHBondContact O-CA 3.43Å; V99-G102 PolarHBondContact O-N 3.27Å; G102-E104 PolarHBondContact O-N 3.4Å; G102-F105 PolarHBondContact O-N 2.67Å; G102-E106 WeakPolarHBondContact O-CG 3.33Å; G102-E106 PolarHBondContact O-N 3.01Å; G102-Y164 WeakPolarHBondContact CA-OH 3.36Å
103E98.1Very high96.8Very high93 Ų9347.4 Ų47.444%0.43523%0.225SC..Hα-helixtrans-59.3-47.8178-64.8176.3142.600112.7V99 K100 E106 K107 F163V99-E103 HydrophobicContact CG1-CG 4.44Å; V99-E103 PolarHBondContact O-N 3.12Å; V99-E103 VanDerWaalsContact O-N 3.08Å; K100-E103 PolarHBondContact O-N 3.47Å; E103-E106 PolarHBondContact O-N 3.49Å; E103-K107 WeakPolarHBondContact O-CB 3.35Å; E103-K107 PolarHBondContact O-N 3.1Å; E103-F163 HydrophobicContact CG-CZ 3.98Å
104E98.1Very high96.9Very high38 Ų3847 Ų4718%0.17822%0.223CC..Hα-helixtrans-69.3-34.4179.9-73.8-62.6139.900112.4L69 L73 K100 G102 K107 K108L69-E104 HydrophobicContact CD1-CB 4.31Å; L69-E104 HydrophobicContact CD1-CG 4.09Å; L69-E104 HydrophobicContact CD2-CB 3.99Å; L69-E104 HydrophobicContact CD2-CG 4.11Å; L73-E104 HydrophobicContact CD2-CB 3.87Å; K100-E104 WeakPolarHBondContact O-CG 3.31Å; K100-E104 PolarHBondContact O-N 3.44Å; G102-E104 PolarHBondContact O-N 3.4Å; E104-K107 PolarHBondContact O-N 3.03Å; E104-K107 IonicContact OE1-NZ 3.66Å; E104-K108 WeakPolarHBondContact O-CB 3.37Å; E104-K108 WeakPolarHBondContact O-CG 3.33Å; E104-K108 PolarHBondContact O-N 3.4Å; E104-K108 WeakPolarHBondContact OE2-CE 3.45Å; E104-K108 IonicContact OE2-NZ 2.67Å
105F97.7Very high97.2Very high0 Ų046.7 Ų46.70%022%0.219CC..Hα-helixtrans-61.4-47.3172.1-176.2-73.2000111.2I10 F12 L73 I76 M80 I92 Y95 Q101 G102 K107 K108 I109 G110I10-F105 HydrophobicContact CD1-CE1 4.04Å; I10-F105 HydrophobicContact CD1-CZ 4.32Å; I10-F105 HydrophobicContact CG2-CE1 3.97Å; I10-F105 HydrophobicContact CG2-CZ 4.02Å; F12-F105 AromaticContact CE1-CD1 3.81Å; F12-F105 HydrophobicContact CE1-CD1 3.81Å; F12-F105 HydrophobicContact CE1-CD2 4.3Å; F12-F105 AromaticContact CE1-CE1 3.64Å; F12-F105 HydrophobicContact CE1-CE1 3.64Å; F12-F105 HydrophobicContact CE1-CE2 4.14Å; F12-F105 HydrophobicContact CE1-CG 4.17Å; F12-F105 AromaticContact CE1-CZ 3.82Å; F12-F105 HydrophobicContact CE1-CZ 3.82Å; F12-F105 HydrophobicContact CZ-CB 4.35Å; F12-F105 AromaticContact CZ-CD1 3.47Å; F12-F105 HydrophobicContact CZ-CD1 3.47Å; F12-F105 VanDerWaalsContact CZ-CD1 3.47Å; F12-F105 HydrophobicContact CZ-CD2 4.34Å; F12-F105 AromaticContact CZ-CE1 3.77Å; F12-F105 HydrophobicContact CZ-CE1 3.77Å; F12-F105 AromaticContact CZ-CG 3.81Å; F12-F105 HydrophobicContact CZ-CG 3.81Å; F12-F105 HydrophobicContact CZ-CZ 4.34Å; L73-F105 HydrophobicContact CD1-CB 4.04Å; L73-F105 HydrophobicContact CD1-CD2 3.83Å; L73-F105 HydrophobicContact CD1-CG 4.3Å; I76-F105 HydrophobicContact CG2-CE2 3.88Å; M80-F105 HydrophobicContact CE-CZ 4.27Å; M80-F105 HydrophobicContact SD-CE2 4.09Å; M80-F105 HydrophobicContact SD-CZ 3.86Å; I92-F105 HydrophobicContact CG1-CE2 4.34Å; I92-F105 HydrophobicContact CG1-CZ 4.18Å; Y95-F105 HydrophobicContact CD1-CD2 4.13Å; Y95-F105 HydrophobicContact CE1-CB 3.8Å; Y95-F105 AromaticContact CE1-CD2 3.7Å; Y95-F105 HydrophobicContact CE1-CD2 3.7Å; Y95-F105 HydrophobicContact CE1-CG 4.11Å; Q101-F105 VanDerWaalsContact O-CB 3.31Å; Q101-F105 WeakPolarHBondContact O-CB 3.2Å; Q101-F105 PolarHBondContact O-N 2.67Å; G102-F105 PolarHBondContact O-N 2.67Å; F105-K107 VanDerWaalsContact C-N 3.27Å; F105-K107 PolarHBondContact O-N 3Å; F105-K108 PolarHBondContact O-N 3.37Å; F105-I109 HydrophobicContact CD1-CB 4.17Å; F105-I109 HydrophobicContact CD1-CG2 4.48Å; F105-I109 HydrophobicContact CD2-CD1 3.69Å; F105-I109 HydrophobicContact CE1-CB 4.02Å; F105-I109 HydrophobicContact CE1-CG2 3.83Å; F105-I109 HydrophobicContact CE2-CB 4.39Å; F105-I109 HydrophobicContact CE2-CD1 3.58Å; F105-I109 HydrophobicContact CE2-CG2 4.25Å; F105-I109 HydrophobicContact CG-CB 4.42Å; F105-I109 HydrophobicContact CG-CD1 4.3Å; F105-I109 HydrophobicContact CZ-CB 4.13Å; F105-I109 HydrophobicContact CZ-CD1 4.12Å; F105-I109 HydrophobicContact CZ-CG2 3.68Å; F105-I109 WeakPolarHBondContact O-CA 3.27Å; F105-I109 VanDerWaalsContact O-CB 3.3Å; F105-I109 WeakPolarHBondContact O-CB 3.47Å; F105-I109 PolarHBondContact O-N 3.42Å; F105-G110 WeakPolarHBondContact CD1-O 3.29Å; F105-G110 VanDerWaalsContact CE1-O 3.23Å; F105-G110 WeakPolarHBondContact CE1-O 3.45Å; F105-G110 PolarHBondContact O-N 2.9Å; F105-G110 VanDerWaalsContact O-N 3.14Å
106E96.3Very high97.2Very high29 Ų2946.6 Ų46.614%0.13622%0.219CC..Hα-helixtrans-61.9-37.6178.4-70.2-177.3-142.200112.7G102 E103 G110 K111 Y164 R167G102-E106 WeakPolarHBondContact O-CG 3.33Å; G102-E106 PolarHBondContact O-N 3.01Å; E103-E106 PolarHBondContact O-N 3.49Å; E106-G110 WeakPolarHBondContact CA-O 3.49Å; E106-K111 HydrophobicContact CB-CG 4.37Å; E106-K111 HydrophobicContact CG-CG 4.22Å; E106-Y164 WeakPolarHBondContact OE1-CE1 3.32Å; E106-Y164 VanDerWaalsContact OE1-CZ 3.31Å; E106-Y164 PolarHBondContact OE1-OH 2.99Å; E106-R167 IonicContact OE1-CZ 2.78Å; E106-R167 IonicContact OE1-NH1 2.66Å; E106-R167 PolarHBondContact OE1-NH1 3.47Å; E106-R167 IonicContact OE1-NH2 2.79Å; E106-R167 IonicContact OE2-CZ 3.25Å; E106-R167 IonicContact OE2-NH1 2.72Å; E106-R167 PolarHBondContact OE2-NH1 3.27Å; E106-R167 IonicContact OE2-NH2 2.94Å
107K95.6Very high97.3Very high157 Ų15747.3 Ų47.368%0.68322%0.221SC*.Hα-helixtrans-70.4-42.2178.7-178.8-178.6174.3-173.60112.8E103 E104 F105E103-K107 WeakPolarHBondContact O-CB 3.35Å; E103-K107 PolarHBondContact O-N 3.1Å; E104-K107 PolarHBondContact O-N 3.03Å; E104-K107 IonicContact OE1-NZ 3.66Å; F105-K107 VanDerWaalsContact C-N 3.27Å; F105-K107 PolarHBondContact O-N 3Å
108K94Very high97.3Very high75 Ų7543.3 Ų43.333%0.32621%0.206SC..Hα-helixtrans-98.9-17.6-170.9-64.6-172.6-172167.20114.4D70 L73 K77 E104 F105D70-K108 IonicContact OD1-NZ 3.56Å; D70-K108 PolarHBondContact OD1-NZ 2.93Å; L73-K108 HydrophobicContact CD2-CB 4.46Å; L73-K108 HydrophobicContact CD2-CD 3.77Å; K77-K108 PolarHBondContact NZ-O 3.41Å; E104-K108 WeakPolarHBondContact O-CB 3.37Å; E104-K108 WeakPolarHBondContact O-CG 3.33Å; E104-K108 PolarHBondContact O-N 3.4Å; E104-K108 WeakPolarHBondContact OE2-CE 3.45Å; E104-K108 IonicContact OE2-NZ 2.67Å; F105-K108 PolarHBondContact O-N 3.37Å
109I94.7Very high97.4Very high15 Ų1541.6 Ų41.68%0.07720%0.199CC..THydrogen-bonded Turntrans-126.7-69.1-175-60.7179000110.7I5 I10 L73 K77 M80 F105I5-I109 HydrophobicContact CD1-CG2 3.84Å; I10-I109 HydrophobicContact CD1-CG2 4.44Å; L73-I109 HydrophobicContact CD1-CD1 3.51Å; L73-I109 HydrophobicContact CD1-CG1 4.26Å; K77-I109 HydrophobicContact CB-CD1 3.81Å; K77-I109 HydrophobicContact CB-CG1 4.28Å; K77-I109 HydrophobicContact CD-CG1 4.25Å; K77-I109 HydrophobicContact CG-CD1 4.22Å; K77-I109 HydrophobicContact CG-CG1 4.16Å; M80-I109 HydrophobicContact CE-CG2 3.68Å; M80-I109 HydrophobicContact SD-CD1 4.32Å; M80-I109 HydrophobicContact SD-CG2 3.8Å; F105-I109 HydrophobicContact CD1-CB 4.17Å; F105-I109 HydrophobicContact CD1-CG2 4.48Å; F105-I109 HydrophobicContact CD2-CD1 3.69Å; F105-I109 HydrophobicContact CE1-CB 4.02Å; F105-I109 HydrophobicContact CE1-CG2 3.83Å; F105-I109 HydrophobicContact CE2-CB 4.39Å; F105-I109 HydrophobicContact CE2-CD1 3.58Å; F105-I109 HydrophobicContact CE2-CG2 4.25Å; F105-I109 HydrophobicContact CG-CB 4.42Å; F105-I109 HydrophobicContact CG-CD1 4.3Å; F105-I109 HydrophobicContact CZ-CB 4.13Å; F105-I109 HydrophobicContact CZ-CD1 4.12Å; F105-I109 HydrophobicContact CZ-CG2 3.68Å; F105-I109 WeakPolarHBondContact O-CA 3.27Å; F105-I109 VanDerWaalsContact O-CB 3.3Å; F105-I109 WeakPolarHBondContact O-CB 3.47Å; F105-I109 PolarHBondContact O-N 3.42Å
110G94.8Very high97.4Very high11 Ų1140 Ų4011%0.11319%0.19CC..  trans166.5165.7-174.700000113.5F105 E106F105-G110 WeakPolarHBondContact CD1-O 3.29Å; F105-G110 VanDerWaalsContact CE1-O 3.23Å; F105-G110 WeakPolarHBondContact CE1-O 3.45Å; F105-G110 PolarHBondContact O-N 2.9Å; F105-G110 VanDerWaalsContact O-N 3.14Å; E106-G110 WeakPolarHBondContact CA-O 3.49Å
111K96.4Very high97.4Very high157 Ų15740.2 Ų40.268%0.68319%0.191SC*.  trans-82.1137.7-176.6-65-173.7177.7-174.60112.1E106E106-K111 HydrophobicContact CB-CG 4.37Å; E106-K111 HydrophobicContact CG-CG 4.22Å
112P97.9Very high97.3Very high11 Ų1141.9 Ų41.97%0.07121%0.206CC..  trans-67.9138.816931.1-35.8000110.2I10 F12 Y164 I169I10-P112 HydrophobicContact CG2-CB 4.32Å; I10-P112 CarbonylContact O-C 3.6Å; I10-P112 VanDerWaalsContact O-CA 3.29Å; I10-P112 WeakPolarHBondContact O-CA 3.47Å; F12-P112 HydrophobicContact CD1-CB 4.17Å; F12-P112 HydrophobicContact CD2-CB 3.84Å; F12-P112 HydrophobicContact CD2-CG 3.75Å; F12-P112 HydrophobicContact CE1-CB 4.31Å; F12-P112 HydrophobicContact CE2-CB 3.97Å; F12-P112 HydrophobicContact CE2-CG 3.59Å; F12-P112 HydrophobicContact CG-CB 3.96Å; F12-P112 HydrophobicContact CG-CG 4.39Å; F12-P112 HydrophobicContact CZ-CB 4.22Å; F12-P112 HydrophobicContact CZ-CG 4.1Å; P112-Y164 HydrophobicContact CG-CD1 4.46Å; P112-Y164 HydrophobicContact CG-CE1 3.78Å; P112-I169 HydrophobicContact CB-CD1 4.2Å; P112-I169 HydrophobicContact CG-CD1 3.71Å
113C97.6Very high97.3Very high53 Ų5349.6 Ų49.636%0.35824%0.242SC..SBendtrans-84.7-20.4169.362.50000112.3I10I10-C113 PolarHBondContact O-N 2.94Å; I10-C113 PolarHBondContact O-SG 2.86Å
114L98.5Very high97.2Very high3 Ų346.5 Ų46.52%0.01623%0.229CC..EExtended strand (participates in β ladder)trans-148.3142.1-179.3179.667.7000110I11 F12 I169 K171 I190 L193I11-L114 WeakPolarHBondContact CA-O 3.42Å; I11-L114 HydrophobicContact CB-CB 4.49Å; I11-L114 HydrophobicContact CD1-CD2 4.2Å; I11-L114 HydrophobicContact CG1-CB 4.14Å; I11-L114 HydrophobicContact CG1-CD2 4.45Å; I11-L114 HydrophobicContact CG2-CB 4.09Å; I11-L114 HydrophobicContact CG2-CD2 3.9Å; I11-L114 HydrophobicContact CG2-CG 4.08Å; F12-L114 PolarHBondContact N-O 3.47Å; L114-I169 WeakPolarHBondContact CD1-O 3.46Å; L114-K171 HydrophobicContact CD1-CB 3.92Å; L114-K171 HydrophobicContact CD1-CG 3.4Å; L114-K171 VanDerWaalsContact CD1-CG 3.4Å; L114-I190 HydrophobicContact CD2-CG1 4.33Å; L114-L193 HydrophobicContact CB-CD1 4.15Å; L114-L193 HydrophobicContact CB-CD2 3.97Å; L114-L193 HydrophobicContact CD1-CD2 4.41Å; L114-L193 HydrophobicContact CD2-CD1 3.94Å; L114-L193 HydrophobicContact CD2-CD2 4.43Å; L114-L193 HydrophobicContact CD2-CG 4.47Å; L114-L193 HydrophobicContact CG-CD2 4.49Å
115L98.8Very high97.2Very high0 Ų044.7 Ų44.70%022%0.221CC..EExtended strand (participates in β ladder)trans-112.6112.1159.2-172.5157.9000108.7F12 V14 V160 I161 Y164 I169 V170 K171F12-L115 HydrophobicContact CB-CB 4.37Å; F12-L115 HydrophobicContact CB-CD1 4.41Å; F12-L115 HydrophobicContact CB-CG 4.09Å; F12-L115 CarbonylContact O-C 3.56Å; F12-L115 WeakPolarHBondContact O-CA 3.46Å; V14-L115 HydrophobicContact CB-CD2 4.14Å; V14-L115 HydrophobicContact CB-CG 4.48Å; V14-L115 HydrophobicContact CG2-CD1 3.95Å; V14-L115 HydrophobicContact CG2-CD2 4.21Å; V14-L115 HydrophobicContact CG2-CG 4Å; L115-V160 HydrophobicContact CD1-CG1 4.26Å; L115-I161 HydrophobicContact CD1-CD1 4.45Å; L115-I161 HydrophobicContact CD2-CD1 3.65Å; L115-Y164 HydrophobicContact CD1-CD2 3.38Å; L115-Y164 HydrophobicContact CD1-CE2 4.21Å; L115-Y164 HydrophobicContact CD1-CG 3.72Å; L115-I169 HydrophobicContact CB-CG1 4.46Å; L115-I169 PolarHBondContact N-O 2.93Å; L115-V170 HydrophobicContact CB-CG2 4.15Å; L115-V170 HydrophobicContact CD2-CG1 4.25Å; L115-V170 HydrophobicContact CD2-CG2 4.16Å; L115-V170 CarbonylContact O-C 3.58Å; L115-V170 WeakPolarHBondContact O-CA 3.3Å; L115-K171 PolarHBondContact O-N 3.35Å
116L98.8Very high97.1Very high0 Ų047 Ų470%024%0.235CC..EExtended strand (participates in β ladder)trans-86.8108.8173.6-172.770.5000109I11 F12 V13 V14 I28 V118 V173 V186 A189I11-L116 HydrophobicContact CG2-CB 4.27Å; F12-L116 PolarHBondContact O-N 3.39Å; V13-L116 HydrophobicContact CG1-CD2 4.4Å; V13-L116 HydrophobicContact CG2-CB 4.47Å; V13-L116 HydrophobicContact CG2-CD2 4.48Å; V14-L116 PolarHBondContact N-O 2.9Å; I28-L116 HydrophobicContact CD1-CD2 4.07Å; L116-V118 HydrophobicContact CD2-CG2 4.46Å; L116-V118 HydrophobicContact CG-CG2 4.4Å; L116-V173 HydrophobicContact CD1-CG1 3.85Å; L116-V186 HydrophobicContact CD1-CG2 4.26Å; L116-V186 HydrophobicContact CD2-CB 4.48Å; L116-V186 HydrophobicContact CD2-CG1 3.84Å; L116-V186 HydrophobicContact CD2-CG2 3.96Å; L116-A189 HydrophobicContact CD1-CB 4.32Å
117Y98.6Very high97.1Very high16 Ų1653.5 Ų53.56%0.06326%0.263CS..EExtended strand (participates in β ladder)trans-92.9105.6178.3175.8-146.5000110.4V14 D119 Y153 I161 K171 K172 V173V14-Y117 WeakPolarHBondContact O-CA 3.28Å; Y117-D119 HydrophobicContact CD1-CB 4.23Å; Y117-D119 HydrophobicContact CE1-CB 3.7Å; Y117-D119 HydrophobicContact CE2-CB 4.03Å; Y117-D119 PolarHBondContact O-N 3.09Å; Y117-D119 PolarHBondContact OH-OD1 3.19Å; Y117-Y153 VanDerWaalsContact CE2-OH 3.29Å; Y117-Y153 WeakPolarHBondContact CE2-OH 3.31Å; Y117-Y153 PolarHBondContact OH-OH 3.34Å; Y117-Y153 VanDerWaalsContact OH-OH 3.13Å; Y117-I161 HydrophobicContact CD1-CG2 4Å; Y117-I161 HydrophobicContact CD2-CD1 3.75Å; Y117-I161 HydrophobicContact CD2-CG1 4.19Å; Y117-I161 HydrophobicContact CE1-CG2 4.39Å; Y117-I161 HydrophobicContact CE2-CD1 4.34Å; Y117-I161 HydrophobicContact CE2-CG1 4.33Å; Y117-I161 HydrophobicContact CG-CD1 3.87Å; Y117-I161 HydrophobicContact CG-CG1 4.32Å; Y117-I161 HydrophobicContact CG-CG2 4.32Å; Y117-K171 PolarHBondContact N-O 3.46Å; Y117-K172 HydrophobicContact CD1-CB 4.12Å; Y117-K172 HydrophobicContact CD1-CD 4.04Å; Y117-K172 HydrophobicContact CD1-CG 3.79Å; Y117-K172 HydrophobicContact CE1-CD 4.17Å; Y117-K172 HydrophobicContact CE1-CG 4.31Å; Y117-K172 WeakPolarHBondContact O-CA 3.44Å; Y117-V173 PolarHBondContact O-N 3.32Å
118V98.6Very high97.1Very high0 Ų050.1 Ų50.10%025%0.246CC..EExtended strand (participates in β ladder)trans-88.788.7177.4-173.20000108.9V13 V14 S19 K21 L116 V173 S175V13-V118 HydrophobicContact CG1-CG2 4.01Å; V14-V118 PolarHBondContact O-N 3.29Å; S19-V118 WeakPolarHBondContact CB-O 3.46Å; S19-V118 WeakPolarHBondContact O-CG1 3.28Å; S19-V118 PolarHBondContact OG-O 3.45Å; K21-V118 HydrophobicContact CG-CB 4.08Å; K21-V118 HydrophobicContact CG-CG2 4.15Å; L116-V118 HydrophobicContact CD2-CG2 4.46Å; L116-V118 HydrophobicContact CG-CG2 4.4Å; V118-V173 HydrophobicContact CB-CG2 4.32Å; V118-V173 HydrophobicContact CG1-CG2 4.43Å; V118-V173 HydrophobicContact CG2-CG2 4.09Å; V118-S175 WeakPolarHBondContact CG1-OG 3.5Å
119D98.4Very high97.1Very high39 Ų3946.5 Ų46.521%0.20923%0.23CC..EExtended strand (participates in β ladder)trans-84.7133.7-174.3-170.418.2000111.4Y117 K172 V173 S175Y117-D119 HydrophobicContact CD1-CB 4.23Å; Y117-D119 HydrophobicContact CE1-CB 3.7Å; Y117-D119 HydrophobicContact CE2-CB 4.03Å; Y117-D119 PolarHBondContact O-N 3.09Å; Y117-D119 PolarHBondContact OH-OD1 3.19Å; D119-K172 HydrophobicContact CB-CG 4.27Å; D119-K172 WeakPolarHBondContact OD2-CE 3.4Å; D119-K172 IonicContact OD2-NZ 3.8Å; D119-K172 PolarHBondContact OD2-NZ 3.39Å; D119-V173 PolarHBondContact N-O 3.24Å; D119-V173 VanDerWaalsContact N-O 3.11Å; D119-S175 WeakPolarHBondContact O-CA 3.34Å; D119-S175 WeakPolarHBondContact O-CB 3.48Å; D119-S175 PolarHBondContact O-N 3.45Å
120A98.1Very high96.9Very high7 Ų749.5 Ų49.56%0.05825%0.246CC..  trans-147.9150.9178.700000109.6M125 E176A120-M125 HydrophobicContact CB-CG 3.87Å; A120-M125 HydrophobicContact CB-SD 4.46Å; A120-M125 WeakPolarHBondContact O-CE 3.36Å; A120-E176 WeakPolarHBondContact CA-OE1 3.44Å
121K98.1Very high96.8Very high136 Ų13656.1 Ų56.159%0.59127%0.271SS*.  trans-68.4149.5175.6-65.9177.9-178.8174.90110.8E123 T124 M125 E176K121-E123 VanDerWaalsContact C-N 3.29Å; K121-E123 PolarHBondContact O-N 3.1Å; K121-T124 WeakPolarHBondContact O-CB 3.37Å; K121-T124 PolarHBondContact O-N 3.26Å; K121-T124 VanDerWaalsContact O-N 3.13Å; K121-M125 WeakPolarHBondContact O-CG 3.37Å; K121-M125 PolarHBondContact O-N 3.3Å; K121-E176 HydrophobicContact CD-CG 4.48Å; K121-E176 HydrophobicContact CG-CG 4.32Å; K121-E176 PolarHBondContact N-OE1 3.25Å
122A96.9Very high96.5Very high40 Ų4051.9 Ų51.933%0.33125%0.251SS..Hα-helixtrans-52.3-46.9175.400000112.1T124 M125 V126A122-T124 PolarHBondContact O-N 2.76Å; A122-M125 WeakPolarHBondContact O-CB 3.47Å; A122-M125 PolarHBondContact O-N 3.38Å; A122-V126 WeakPolarHBondContact O-CG2 3.2Å; A122-V126 PolarHBondContact O-N 2.65Å
123E96.7Very high96.1Very high161 Ų16152.7 Ų52.775%0.75226%0.262SS*.Hα-helixtrans-59.7-44.1178.8-63.9175.4-170.200112.2K121 V126 K127K121-E123 VanDerWaalsContact C-N 3.29Å; K121-E123 PolarHBondContact O-N 3.1Å; E123-V126 PolarHBondContact O-N 3.19Å; E123-K127 VanDerWaalsContact O-CB 3.32Å; E123-K127 WeakPolarHBondContact O-CB 3.25Å; E123-K127 PolarHBondContact O-N 3.29Å
124T97.7Very high95.6Very high28 Ų2857.7 Ų57.717%0.17228%0.28CS..Hα-helixtrans-63-43.5176.5-66.40000111K121 A122 R128 E176K121-T124 WeakPolarHBondContact O-CB 3.37Å; K121-T124 PolarHBondContact O-N 3.26Å; K121-T124 VanDerWaalsContact O-N 3.13Å; A122-T124 PolarHBondContact O-N 2.76Å; T124-R128 WeakPolarHBondContact O-CB 3.47Å; T124-R128 VanDerWaalsContact O-CG 3.24Å; T124-R128 WeakPolarHBondContact O-CG 3.48Å; T124-R128 PolarHBondContact O-N 3.09Å; T124-E176 VanDerWaalsContact CB-OE1 3.26Å; T124-E176 WeakPolarHBondContact CB-OE1 3.19Å; T124-E176 WeakPolarHBondContact CG2-OE1 3.36Å; T124-E176 PolarHBondContact OG1-OE1 3.35Å; T124-E176 PolarHBondContact OG1-OE2 3.16Å
125M97.4Very high95Very high1 Ų163.1 Ų63.11%0.00531%0.313CS..Hα-helixtrans-61.3-50.8175.9-73.7-165.2-72.600112.1G16 P17 A120 K121 A122 K127 R128 L129 L150 Y153 Y154G16-M125 VanDerWaalsContact C-SD 3.57Å; G16-M125 WeakPolarHBondContact CA-SD 3.4Å; P17-M125 VanDerWaalsContact O-CB 3.24Å; P17-M125 WeakPolarHBondContact O-CB 3.17Å; P17-M125 WeakPolarHBondContact O-CG 3.27Å; P17-M125 VanDerWaalsContact O-SD 3.38Å; A120-M125 HydrophobicContact CB-CG 3.87Å; A120-M125 HydrophobicContact CB-SD 4.46Å; A120-M125 WeakPolarHBondContact O-CE 3.36Å; K121-M125 WeakPolarHBondContact O-CG 3.37Å; K121-M125 PolarHBondContact O-N 3.3Å; A122-M125 WeakPolarHBondContact O-CB 3.47Å; A122-M125 PolarHBondContact O-N 3.38Å; M125-K127 PolarHBondContact O-N 3.27Å; M125-R128 PolarHBondContact O-N 2.79Å; M125-L129 WeakPolarHBondContact O-CB 3.33Å; M125-L129 WeakPolarHBondContact O-CG 3.42Å; M125-L129 PolarHBondContact O-N 2.94Å; M125-L150 HydrophobicContact CB-CD2 4.03Å; M125-L150 HydrophobicContact CE-CD2 3.39Å; M125-L150 HydrophobicContact SD-CD2 3.9Å; M125-Y153 HydrophobicContact CE-CE1 4.45Å; M125-Y154 WeakPolarHBondContact CE-OH 3.2Å
126V95.9Very high94.1Very high48 Ų4865.4 Ų65.429%0.29133%0.329SS..Hα-helixtrans-56.6-50.6177173.40000110.7A122 E123 R128 L129 L130 I146 L150A122-V126 WeakPolarHBondContact O-CG2 3.2Å; A122-V126 PolarHBondContact O-N 2.65Å; E123-V126 PolarHBondContact O-N 3.19Å; V126-R128 VanDerWaalsContact C-N 3.32Å; V126-R128 PolarHBondContact O-N 2.88Å; V126-L129 PolarHBondContact O-N 3.12Å; V126-L129 VanDerWaalsContact O-N 3.15Å; V126-L130 HydrophobicContact CG1-CD1 3.86Å; V126-L130 HydrophobicContact CG1-CG 4.33Å; V126-L130 WeakPolarHBondContact O-CG 3.26Å; V126-L130 PolarHBondContact O-N 3.37Å; V126-I146 HydrophobicContact CG1-CG2 4.43Å; V126-I146 HydrophobicContact CG2-CG2 4.05Å; V126-L150 HydrophobicContact CG2-CD1 3.32Å
127K95.7Very high93.2Very high165 Ų16569.1 Ų69.172%0.71737%0.367SS*.Hα-helixtrans-58.2-43.2-179.5-176.4178.1179.7178.30112.2E123 M125 K131E123-K127 VanDerWaalsContact O-CB 3.32Å; E123-K127 WeakPolarHBondContact O-CB 3.25Å; E123-K127 PolarHBondContact O-N 3.29Å; M125-K127 PolarHBondContact O-N 3.27Å; K127-K131 PolarHBondContact O-N 3.27Å
128R95.7Very high92.5Very high86 Ų8671.7 Ų71.733%0.32538%0.377SS..Hα-helixtrans-67.6-38177.9-73.2172.6179.8174.73.9112G18 S19 T124 M125 V126 R132 S175G18-R128 WeakPolarHBondContact O-CD 3.34Å; S19-R128 PolarHBondContact O-NH1 3.49Å; T124-R128 WeakPolarHBondContact O-CB 3.47Å; T124-R128 VanDerWaalsContact O-CG 3.24Å; T124-R128 WeakPolarHBondContact O-CG 3.48Å; T124-R128 PolarHBondContact O-N 3.09Å; M125-R128 PolarHBondContact O-N 2.79Å; V126-R128 VanDerWaalsContact C-N 3.32Å; V126-R128 PolarHBondContact O-N 2.88Å; R128-R132 WeakPolarHBondContact O-CB 3.41Å; R128-R132 PolarHBondContact O-N 3.13Å; R128-R132 VanDerWaalsContact O-N 3.08Å; R128-S175 PolarHBondContact NH1-O 2.9Å; R128-S175 VanDerWaalsContact NH1-O 3.09Å; R128-S175 PolarHBondContact NH2-O 3.27Å
129L93.6Very high91.6Very high0 Ų075 Ų750%040%0.4CS..Hα-helixtrans-68.3-45.6178.8-69.4169000112P17 M125 V126 K131 R132 G133 I146P17-L129 HydrophobicContact CB-CD1 3.86Å; P17-L129 HydrophobicContact CB-CD2 4.24Å; P17-L129 HydrophobicContact CG-CD1 4.11Å; M125-L129 WeakPolarHBondContact O-CB 3.33Å; M125-L129 WeakPolarHBondContact O-CG 3.42Å; M125-L129 PolarHBondContact O-N 2.94Å; V126-L129 PolarHBondContact O-N 3.12Å; V126-L129 VanDerWaalsContact O-N 3.15Å; L129-K131 PolarHBondContact O-N 3Å; L129-R132 PolarHBondContact O-N 2.92Å; L129-R132 VanDerWaalsContact O-N 3.13Å; L129-G133 PolarHBondContact O-N 3.31Å; L129-I146 HydrophobicContact CB-CD1 3.59Å; L129-I146 HydrophobicContact CB-CG1 3.83Å; L129-I146 HydrophobicContact CB-CG2 4.49Å; L129-I146 HydrophobicContact CD1-CB 4.36Å; L129-I146 HydrophobicContact CD1-CG1 3.97Å; L129-I146 HydrophobicContact CD1-CG2 3.75Å; L129-I146 HydrophobicContact CG-CG1 4.47Å
130L91.8Very high90.7Very high78 Ų7873.8 Ų73.841%0.40839%0.393SS..Hα-helixtrans-58.2-49.9176.8-70.7171.6000111.2V126 R132 G133 E134 I146V126-L130 HydrophobicContact CG1-CD1 3.86Å; V126-L130 HydrophobicContact CG1-CG 4.33Å; V126-L130 WeakPolarHBondContact O-CG 3.26Å; V126-L130 PolarHBondContact O-N 3.37Å; L130-R132 PolarHBondContact O-N 3.2Å; L130-G133 PolarHBondContact O-N 3.13Å; L130-E134 PolarHBondContact O-N 3.03Å; L130-I146 HydrophobicContact CD2-CD1 3.77Å; L130-I146 HydrophobicContact CG-CD1 4.06Å
131K92.5Very high90Very high150 Ų15073.9 Ų73.965%0.65239%0.393SS*.Hα-helixtrans-58.9-35.7176.4-174.9173.8-179.1177.60112.6K127 L129K127-K131 PolarHBondContact O-N 3.27Å; L129-K131 PolarHBondContact O-N 3Å
132R90.4Very high89.5Confident67 Ų6770.5 Ų70.525%0.25338%0.382SS..Hα-helixtrans-73.5-32.8177.4-169.5178.669.6-154.1-3.4112.2R128 L129 L130 E134 T135 S136 D141R128-R132 WeakPolarHBondContact O-CB 3.41Å; R128-R132 PolarHBondContact O-N 3.13Å; R128-R132 VanDerWaalsContact O-N 3.08Å; L129-R132 PolarHBondContact O-N 2.92Å; L129-R132 VanDerWaalsContact O-N 3.13Å; L130-R132 PolarHBondContact O-N 3.2Å; R132-E134 PolarHBondContact O-N 3.5Å; R132-T135 PolarHBondContact O-N 2.99Å; R132-S136 WeakPolarHBondContact O-CB 3.5Å; R132-S136 PolarHBondContact O-N 2.94Å; R132-S136 PolarHBondContact O-OG 3.08Å; R132-D141 IonicContact CZ-OD1 2.83Å; R132-D141 IonicContact CZ-OD2 3.85Å; R132-D141 VanDerWaalsContact CZ-OD2 3.25Å; R132-D141 IonicContact NE-OD1 3.43Å; R132-D141 IonicContact NE-OD2 3.8Å; R132-D141 PolarHBondContact NE-OD2 3.22Å; R132-D141 VanDerWaalsContact NH2-CG 3.29Å; R132-D141 IonicContact NH2-OD1 3.33Å; R132-D141 PolarHBondContact NH2-OD1 3.31Å; R132-D141 IonicContact NH2-OD2 3.64Å; R132-D141 PolarHBondContact NH2-OD2 3.05Å
133G87.8Confident89Confident29 Ų2974.4 Ų74.430%0.29939%0.393SS..Hα-helixtrans-59.3-33.6174.800000112.5L129 L130 T135L129-G133 PolarHBondContact O-N 3.31Å; L130-G133 PolarHBondContact O-N 3.13Å; G133-T135 VanDerWaalsContact C-N 3.3Å; G133-T135 PolarHBondContact O-N 3.15Å
134E88.7Confident88.7Confident158 Ų15872.6 Ų72.674%0.73838%0.384SS*.Hα-helixtrans-65.3-27.9177.6-64.3168.1-164.100113.6L130 R132L130-E134 PolarHBondContact O-N 3.03Å; R132-E134 PolarHBondContact O-N 3.5Å
135T85Confident88.3Confident117 Ų11771.5 Ų71.572%0.71838%0.378SS*.Hα-helixtrans-120.8-21.6-168.866.20000115.2R132 G133R132-T135 PolarHBondContact O-N 2.99Å; G133-T135 VanDerWaalsContact C-N 3.3Å; G133-T135 PolarHBondContact O-N 3.15Å
136S79.8Confident88.1Confident48 Ų4871.6 Ų71.634%0.33638%0.378SS..Hα-helixtrans-96.8-11.7-164.866.90000115.7R132 R138R132-S136 WeakPolarHBondContact O-CB 3.5Å; R132-S136 PolarHBondContact O-N 2.94Å; R132-S136 PolarHBondContact O-OG 3.08Å; S136-R138 PolarHBondContact O-N 3.29Å; S136-R138 WeakPolarHBondContact OG-CB 3.29Å; S136-R138 WeakPolarHBondContact OG-CG 3.35Å; S136-R138 PolarHBondContact OG-N 3.23Å
137G80.6Confident88Confident77 Ų7774.6 Ų74.679%0.79439%0.387SS*.  trans67.612-17300000114.3S139G137-S139 PolarHBondContact O-N 3.35Å
138R82.3Confident87.9Confident70 Ų7070.7 Ų70.726%0.26437%0.371SS..  trans-75.8108.6177.6-71.7-178.3-177.3-161.10.4110.8D41 S136 D140 D141D41-R138 IonicContact OD1-NH2 3.7Å; S136-R138 PolarHBondContact O-N 3.29Å; S136-R138 WeakPolarHBondContact OG-CB 3.29Å; S136-R138 WeakPolarHBondContact OG-CG 3.35Å; S136-R138 PolarHBondContact OG-N 3.23Å; R138-D140 PolarHBondContact O-N 3.45Å; R138-D140 VanDerWaalsContact O-N 3.16Å; R138-D141 HydrophobicContact CB-CB 4.29Å; R138-D141 WeakPolarHBondContact CD-OD2 3.4Å; R138-D141 PolarHBondContact O-N 3.46Å
139S80.1Confident87.8Confident70 Ų7068.1 Ų68.149%0.4936%0.361SS..THydrogen-bonded Turntrans-61.3-21.6178.762.10000114.5G137 N142G137-S139 PolarHBondContact O-N 3.35Å; S139-N142 PolarHBondContact O-ND2 3.11Å
140D79.3Confident87.9Confident13 Ų1368.7 Ų68.77%0.0736%0.364CS..THydrogen-bonded Turntrans-884.3179.464.1-51.4000114.6R138 T145 R149R138-D140 PolarHBondContact O-N 3.45Å; R138-D140 VanDerWaalsContact O-N 3.16Å; D140-T145 HydrophobicContact CB-CG2 3.93Å; D140-T145 VanDerWaalsContact O-CG2 3.27Å; D140-T145 WeakPolarHBondContact O-CG2 3.24Å; D140-R149 PolarHBondContact O-NH1 3.25Å; D140-R149 IonicContact OD2-CZ 3.82Å; D140-R149 IonicContact OD2-NE 2.67Å; D140-R149 IonicContact OD2-NH1 3.38Å; D140-R149 PolarHBondContact OD2-NH1 3.28Å; D140-R149 IonicContact OD2-NH2 3.9Å
141D84.9Confident88.1Confident10 Ų1070.1 Ų70.15%0.05337%0.372CS..  trans-101.142.8175.8-72.5-21.4000111.9R132 R138 R149R132-D141 IonicContact CZ-OD1 2.83Å; R132-D141 IonicContact CZ-OD2 3.85Å; R132-D141 VanDerWaalsContact CZ-OD2 3.25Å; R132-D141 IonicContact NE-OD1 3.43Å; R132-D141 IonicContact NE-OD2 3.8Å; R132-D141 PolarHBondContact NE-OD2 3.22Å; R132-D141 VanDerWaalsContact NH2-CG 3.29Å; R132-D141 IonicContact NH2-OD1 3.33Å; R132-D141 PolarHBondContact NH2-OD1 3.31Å; R132-D141 IonicContact NH2-OD2 3.64Å; R132-D141 PolarHBondContact NH2-OD2 3.05Å; R138-D141 HydrophobicContact CB-CB 4.29Å; R138-D141 WeakPolarHBondContact CD-OD2 3.4Å; R138-D141 PolarHBondContact O-N 3.46Å; D141-R149 IonicContact OD1-CZ 2.71Å; D141-R149 IonicContact OD1-NH1 3.98Å; D141-R149 PolarHBondContact OD1-NH1 2.78Å; D141-R149 IonicContact OD1-NH2 2.69Å
142N86.1Confident88.2Confident65 Ų6565 Ų6535%0.34835%0.351SS..SBendtrans-102.2161.2169.370.674.1000111.1S139 E144 T145 I146S139-N142 PolarHBondContact O-ND2 3.11Å; N142-E144 PolarHBondContact O-N 3.28Å; N142-E144 PolarHBondContact OD1-N 3.49Å; N142-T145 PolarHBondContact ND2-OG1 3.25Å; N142-T145 PolarHBondContact O-N 2.9Å; N142-T145 PolarHBondContact OD1-N 3.07Å; N142-T145 PolarHBondContact OD1-OG1 2.94Å; N142-I146 WeakPolarHBondContact O-CB 3.43Å; N142-I146 WeakPolarHBondContact O-CD1 3.43Å; N142-I146 WeakPolarHBondContact O-CG1 3.37Å; N142-I146 PolarHBondContact O-N 2.72Å
143E87.9Confident88.4Confident121 Ų12162.2 Ų62.257%0.56534%0.341SS*.Hα-helixtrans-56.6-43.9-171.7-168-174.2155.900113.7I146 K147E143-I146 PolarHBondContact O-N 2.76Å; E143-K147 WeakPolarHBondContact O-CG 3.24Å; E143-K147 PolarHBondContact O-N 3.21Å; E143-K147 VanDerWaalsContact O-N 3.16Å; E143-K147 WeakPolarHBondContact OE1-CE 3.49Å; E143-K147 IonicContact OE1-NZ 2.94Å; E143-K147 PolarHBondContact OE1-NZ 3.25Å
144E89.4Confident88.8Confident123 Ų12364.8 Ų64.858%0.57534%0.342SS*.Hα-helixtrans-64.8-47.8-179.7-170.1-169.4154.100111N142 I146 K147 K148N142-E144 PolarHBondContact O-N 3.28Å; N142-E144 PolarHBondContact OD1-N 3.49Å; E144-I146 VanDerWaalsContact C-N 3.33Å; E144-I146 PolarHBondContact O-N 2.71Å; E144-K147 PolarHBondContact O-N 3.35Å; E144-K148 PolarHBondContact O-N 2.71Å; E144-K148 WeakPolarHBondContact OE1-CE 3.12Å; E144-K148 IonicContact OE1-NZ 3.72Å; E144-K148 PolarHBondContact OE1-NZ 3.24Å
145T89.9Confident89.2Confident6 Ų665.8 Ų65.84%0.03734%0.344CS..Hα-helixtrans-68.2-33.4179.7-54.50000111.7Q62 D140 N142 K148 R149Q62-T145 PolarHBondContact O-OG1 3.13Å; D140-T145 HydrophobicContact CB-CG2 3.93Å; D140-T145 VanDerWaalsContact O-CG2 3.27Å; D140-T145 WeakPolarHBondContact O-CG2 3.24Å; N142-T145 PolarHBondContact ND2-OG1 3.25Å; N142-T145 PolarHBondContact O-N 2.9Å; N142-T145 PolarHBondContact OD1-N 3.07Å; N142-T145 PolarHBondContact OD1-OG1 2.94Å; T145-K148 PolarHBondContact O-N 2.95Å; T145-R149 HydrophobicContact CG2-CG 4.22Å; T145-R149 WeakPolarHBondContact O-CB 3.15Å; T145-R149 WeakPolarHBondContact O-CD 3.39Å; T145-R149 WeakPolarHBondContact O-CG 3.45Å; T145-R149 PolarHBondContact O-N 3.36Å
146I92.9Very high89.6Confident2 Ų261 Ų611%0.0132%0.316CS..Hα-helixtrans-60.8-47.9175-73.9166.2000110.9V126 L129 L130 N142 E143 E144 R149 L150V126-I146 HydrophobicContact CG1-CG2 4.43Å; V126-I146 HydrophobicContact CG2-CG2 4.05Å; L129-I146 HydrophobicContact CB-CD1 3.59Å; L129-I146 HydrophobicContact CB-CG1 3.83Å; L129-I146 HydrophobicContact CB-CG2 4.49Å; L129-I146 HydrophobicContact CD1-CB 4.36Å; L129-I146 HydrophobicContact CD1-CG1 3.97Å; L129-I146 HydrophobicContact CD1-CG2 3.75Å; L129-I146 HydrophobicContact CG-CG1 4.47Å; L130-I146 HydrophobicContact CD2-CD1 3.77Å; L130-I146 HydrophobicContact CG-CD1 4.06Å; N142-I146 WeakPolarHBondContact O-CB 3.43Å; N142-I146 WeakPolarHBondContact O-CD1 3.43Å; N142-I146 WeakPolarHBondContact O-CG1 3.37Å; N142-I146 PolarHBondContact O-N 2.72Å; E143-I146 PolarHBondContact O-N 2.76Å; E144-I146 VanDerWaalsContact C-N 3.33Å; E144-I146 PolarHBondContact O-N 2.71Å; I146-R149 PolarHBondContact O-N 3.36Å; I146-L150 HydrophobicContact CG2-CD1 4.06Å; I146-L150 PolarHBondContact O-N 2.95Å
147K93.1Very high90.3Very high111 Ų11159 Ų5948%0.48330%0.302SS..Hα-helixtrans-58.4-51.4177.5-71.4173.5-174.1167.30110.9E143 E144 R149 L150 D151E143-K147 WeakPolarHBondContact O-CG 3.24Å; E143-K147 PolarHBondContact O-N 3.21Å; E143-K147 VanDerWaalsContact O-N 3.16Å; E143-K147 WeakPolarHBondContact OE1-CE 3.49Å; E143-K147 IonicContact OE1-NZ 2.94Å; E143-K147 PolarHBondContact OE1-NZ 3.25Å; E144-K147 PolarHBondContact O-N 3.35Å; K147-R149 VanDerWaalsContact C-N 3.32Å; K147-R149 PolarHBondContact O-N 3.4Å; K147-L150 PolarHBondContact O-N 3.26Å; K147-L150 VanDerWaalsContact O-N 3.12Å; K147-D151 PolarHBondContact O-N 2.99Å
148K93.9Very high91Very high84 Ų8459.7 Ų59.737%0.36529%0.285SS..Hα-helixtrans-57.5-42.3178-69.1179.8-172.1170.10112.8K63 E144 T145 L150 D151 L152K63-K148 WeakPolarHBondContact O-CD 3.44Å; E144-K148 PolarHBondContact O-N 2.71Å; E144-K148 WeakPolarHBondContact OE1-CE 3.12Å; E144-K148 IonicContact OE1-NZ 3.72Å; E144-K148 PolarHBondContact OE1-NZ 3.24Å; T145-K148 PolarHBondContact O-N 2.95Å; K148-L150 VanDerWaalsContact C-N 3.35Å; K148-D151 PolarHBondContact O-N 2.62Å; K148-L152 WeakPolarHBondContact O-CB 3.44Å; K148-L152 PolarHBondContact O-N 3.28Å
149R93.8Very high91.7Very high32 Ų3259 Ų5912%0.12129%0.29CS..Hα-helixtrans-67.5-34.3179.2-74167.163.7-166.89.5112.6P17 D140 D141 T145 I146 K147 Y153P17-R149 HydrophobicContact CB-CB 4.36Å; P17-R149 HydrophobicContact CG-CB 3.99Å; D140-R149 PolarHBondContact O-NH1 3.25Å; D140-R149 IonicContact OD2-CZ 3.82Å; D140-R149 IonicContact OD2-NE 2.67Å; D140-R149 IonicContact OD2-NH1 3.38Å; D140-R149 PolarHBondContact OD2-NH1 3.28Å; D140-R149 IonicContact OD2-NH2 3.9Å; D141-R149 IonicContact OD1-CZ 2.71Å; D141-R149 IonicContact OD1-NH1 3.98Å; D141-R149 PolarHBondContact OD1-NH1 2.78Å; D141-R149 IonicContact OD1-NH2 2.69Å; T145-R149 HydrophobicContact CG2-CG 4.22Å; T145-R149 WeakPolarHBondContact O-CB 3.15Å; T145-R149 WeakPolarHBondContact O-CD 3.39Å; T145-R149 WeakPolarHBondContact O-CG 3.45Å; T145-R149 PolarHBondContact O-N 3.36Å; I146-R149 PolarHBondContact O-N 3.36Å; K147-R149 VanDerWaalsContact C-N 3.32Å; K147-R149 PolarHBondContact O-N 3.4Å; R149-Y153 WeakPolarHBondContact O-CB 3.33Å; R149-Y153 PolarHBondContact O-N 3.36Å
150L95.4Very high92.6Very high12 Ų1255.7 Ų55.76%0.06327%0.266CS..Hα-helixtrans-70.7-47.2174.1-79.3167.5000111.5P17 M125 V126 I146 K147 K148 L152 Y153 Y154P17-L150 HydrophobicContact CG-CD2 3.86Å; P17-L150 HydrophobicContact CG-CG 4.01Å; M125-L150 HydrophobicContact CB-CD2 4.03Å; M125-L150 HydrophobicContact CE-CD2 3.39Å; M125-L150 HydrophobicContact SD-CD2 3.9Å; V126-L150 HydrophobicContact CG2-CD1 3.32Å; I146-L150 HydrophobicContact CG2-CD1 4.06Å; I146-L150 PolarHBondContact O-N 2.95Å; K147-L150 PolarHBondContact O-N 3.26Å; K147-L150 VanDerWaalsContact O-N 3.12Å; K148-L150 VanDerWaalsContact C-N 3.35Å; L150-L152 VanDerWaalsContact C-N 3.3Å; L150-L152 PolarHBondContact O-N 3.44Å; L150-Y153 WeakPolarHBondContact O-CB 3.2Å; L150-Y153 PolarHBondContact O-N 3.16Å; L150-Y153 VanDerWaalsContact O-N 3.1Å; L150-Y154 HydrophobicContact CD2-CE2 4.36Å; L150-Y154 WeakPolarHBondContact O-CD2 3.42Å; L150-Y154 PolarHBondContact O-N 2.88Å
151D95.9Very high93.5Very high108 Ų10855.4 Ų55.458%0.57827%0.265SS*.Hα-helixtrans-58.4-45.2177.5-67.6-18000111.3K147 K148 Y153 Y154 K155K147-D151 PolarHBondContact O-N 2.99Å; K148-D151 PolarHBondContact O-N 2.62Å; D151-Y153 VanDerWaalsContact C-N 3.34Å; D151-Y153 PolarHBondContact O-N 2.83Å; D151-Y154 PolarHBondContact O-N 2.95Å; D151-K155 VanDerWaalsContact O-CB 3.25Å; D151-K155 WeakPolarHBondContact O-CB 3.49Å; D151-K155 PolarHBondContact O-N 3.45Å
152L94.5Very high94Very high41 Ų4157.8 Ų57.822%0.21529%0.285CS..Hα-helixtrans-63.5-39.2176.3179.862.6000112.1G64 L66 K148 L150 K155 A156G64-L152 WeakPolarHBondContact O-CD2 3.44Å; L66-L152 HydrophobicContact CD1-CD1 4.22Å; L66-L152 HydrophobicContact CD2-CD2 3.79Å; L66-L152 HydrophobicContact CD2-CG 4.38Å; L66-L152 HydrophobicContact CG-CD1 4.12Å; L66-L152 HydrophobicContact CG-CD2 3.71Å; L66-L152 HydrophobicContact CG-CG 4.21Å; K148-L152 WeakPolarHBondContact O-CB 3.44Å; K148-L152 PolarHBondContact O-N 3.28Å; L150-L152 VanDerWaalsContact C-N 3.3Å; L150-L152 PolarHBondContact O-N 3.44Å; L152-K155 PolarHBondContact O-N 2.87Å; L152-A156 HydrophobicContact CD1-CB 4.02Å; L152-A156 WeakPolarHBondContact O-CB 3.44Å; L152-A156 PolarHBondContact O-N 3.38Å
153Y95.7Very high94.6Very high10 Ų1057.2 Ų57.24%0.03928%0.28CS..Iπ-helixtrans-59.4-52.5175.3162.5-101.7000111.5G15 G16 Y117 M125 R149 L150 D151 K155 T157 E158G15-Y153 VanDerWaalsContact C-CE2 3.42Å; G16-Y153 VanDerWaalsContact CA-CD2 3.42Å; G16-Y153 VanDerWaalsContact CA-CE2 3.5Å; Y117-Y153 VanDerWaalsContact CE2-OH 3.29Å; Y117-Y153 WeakPolarHBondContact CE2-OH 3.31Å; Y117-Y153 PolarHBondContact OH-OH 3.34Å; Y117-Y153 VanDerWaalsContact OH-OH 3.13Å; M125-Y153 HydrophobicContact CE-CE1 4.45Å; R149-Y153 WeakPolarHBondContact O-CB 3.33Å; R149-Y153 PolarHBondContact O-N 3.36Å; L150-Y153 WeakPolarHBondContact O-CB 3.2Å; L150-Y153 PolarHBondContact O-N 3.16Å; L150-Y153 VanDerWaalsContact O-N 3.1Å; D151-Y153 VanDerWaalsContact C-N 3.34Å; D151-Y153 PolarHBondContact O-N 2.83Å; Y153-K155 VanDerWaalsContact C-N 3.35Å; Y153-K155 PolarHBondContact O-N 2.7Å; Y153-T157 HydrophobicContact CD2-CG2 3.8Å; Y153-T157 HydrophobicContact CE2-CG2 3.93Å; Y153-T157 CarbonylContact O-C 3.54Å; Y153-T157 WeakPolarHBondContact O-CA 3.35Å; Y153-T157 VanDerWaalsContact O-CB 3.3Å; Y153-T157 WeakPolarHBondContact O-CB 3.3Å; Y153-T157 PolarHBondContact O-N 3.31Å; Y153-E158 PolarHBondContact O-N 3.42Å
154Y96.4Very high95.1Very high83 Ų8351.4 Ų51.433%0.32525%0.253SS..Iπ-helixtrans-64.2-40.9179.8-69.4-63.7000111.6M125 L150 D151 E158M125-Y154 WeakPolarHBondContact CE-OH 3.2Å; L150-Y154 HydrophobicContact CD2-CE2 4.36Å; L150-Y154 WeakPolarHBondContact O-CD2 3.42Å; L150-Y154 PolarHBondContact O-N 2.88Å; D151-Y154 PolarHBondContact O-N 2.95Å; Y154-E158 WeakPolarHBondContact CD1-OE2 3.43Å; Y154-E158 WeakPolarHBondContact O-CB 3.39Å
155K96.4Very high95.5Very high178 Ų17850.7 Ų50.777%0.77425%0.25SC*.Iπ-helixtrans-68.9-40.9-179-176.2177.9177.3-177.90113.6D151 L152 Y153D151-K155 VanDerWaalsContact O-CB 3.25Å; D151-K155 WeakPolarHBondContact O-CB 3.49Å; D151-K155 PolarHBondContact O-N 3.45Å; L152-K155 PolarHBondContact O-N 2.87Å; Y153-K155 VanDerWaalsContact C-N 3.35Å; Y153-K155 PolarHBondContact O-N 2.7Å
156A94.1Very high95.8Very high16 Ų1654 Ų5413%0.13229%0.285CS..Iπ-helixtrans-115.5-37-164.400000113.3R97 E98 L152R97-A156 CarbonylContact O-C 3.12Å; R97-A156 VanDerWaalsContact O-O 3.05Å; E98-A156 HydrophobicContact CG-CB 4.01Å; L152-A156 HydrophobicContact CD1-CB 4.02Å; L152-A156 WeakPolarHBondContact O-CB 3.44Å; L152-A156 PolarHBondContact O-N 3.38Å
157T94Very high95.9Very high8 Ų859.2 Ų59.25%0.04930%0.304CS..Iπ-helixtrans-93.7-34.7-174.4-52.10000113V14 R97 Y153 P159 V160V14-T157 HydrophobicContact CG1-CG2 3.6Å; R97-T157 WeakPolarHBondContact CA-OG1 3.21Å; R97-T157 WeakPolarHBondContact O-CA 3.49Å; R97-T157 WeakPolarHBondContact O-CB 3.41Å; R97-T157 PolarHBondContact O-N 3.1Å; R97-T157 PolarHBondContact O-OG1 3.03Å; Y153-T157 HydrophobicContact CD2-CG2 3.8Å; Y153-T157 HydrophobicContact CE2-CG2 3.93Å; Y153-T157 CarbonylContact O-C 3.54Å; Y153-T157 WeakPolarHBondContact O-CA 3.35Å; Y153-T157 VanDerWaalsContact O-CB 3.3Å; Y153-T157 WeakPolarHBondContact O-CB 3.3Å; Y153-T157 PolarHBondContact O-N 3.31Å; T157-P159 VanDerWaalsContact C-CD 3.49Å; T157-P159 VanDerWaalsContact C-N 3.33Å; T157-V160 WeakPolarHBondContact O-CB 3.33Å; T157-V160 WeakPolarHBondContact O-CG2 3.3Å; T157-V160 PolarHBondContact O-N 2.95Å
158E95Very high96.1Very high90 Ų9056.7 Ų56.742%0.42131%0.31SS..Hα-helixtrans-57.6-38.9175.2-169.2172.9-156.400113.3Y153 Y154 V160 I161Y153-E158 PolarHBondContact O-N 3.42Å; Y154-E158 WeakPolarHBondContact CD1-OE2 3.43Å; Y154-E158 WeakPolarHBondContact O-CB 3.39Å; E158-V160 PolarHBondContact O-N 3.43Å; E158-V160 VanDerWaalsContact O-N 3.12Å; E158-I161 WeakPolarHBondContact O-CB 3.39Å; E158-I161 PolarHBondContact O-N 3.46Å
159P98.1Very high96.3Very high57 Ų5754.5 Ų54.537%0.3730%0.302SS..Hα-helixtrans-57.8-24.7172-27.636.2000115.1V99 T157 I161 A162 F163V99-P159 HydrophobicContact CG2-CB 4.11Å; T157-P159 VanDerWaalsContact C-CD 3.49Å; T157-P159 VanDerWaalsContact C-N 3.33Å; P159-I161 VanDerWaalsContact C-N 3.29Å; P159-I161 PolarHBondContact O-N 2.85Å; P159-A162 PolarHBondContact O-N 3.12Å; P159-F163 WeakPolarHBondContact O-CB 3.37Å; P159-F163 PolarHBondContact O-N 3.01Å
160V98.1Very high96.5Very high0 Ų054 Ų540%030%0.302CS..Hα-helixtrans-63.4-39.2173.71770000110.5P96 E98 V99 L115 T157 E158 F163 Y164P96-V160 HydrophobicContact CG-CG1 3.78Å; E98-V160 VanDerWaalsContact C-CG2 3.41Å; V99-V160 HydrophobicContact CG2-CG2 4.41Å; L115-V160 HydrophobicContact CD1-CG1 4.26Å; T157-V160 WeakPolarHBondContact O-CB 3.33Å; T157-V160 WeakPolarHBondContact O-CG2 3.3Å; T157-V160 PolarHBondContact O-N 2.95Å; E158-V160 PolarHBondContact O-N 3.43Å; E158-V160 VanDerWaalsContact O-N 3.12Å; V160-F163 PolarHBondContact O-N 3.06Å; V160-Y164 HydrophobicContact CG1-CD2 3.75Å; V160-Y164 HydrophobicContact CG1-CE2 3.88Å; V160-Y164 WeakPolarHBondContact O-CD2 3.47Å; V160-Y164 PolarHBondContact O-N 3.36Å; V160-Y164 VanDerWaalsContact O-N 3.1Å
161I97.5Very high96.7Very high7 Ų758.3 Ų58.34%0.03632%0.321CS..Hα-helixtrans-62.5-52.1179.4-54.7-57.4000109.2V14 L115 Y117 E158 P159 F163 Y164 E165 V170V14-I161 HydrophobicContact CB-CD1 3.86Å; V14-I161 HydrophobicContact CG1-CD1 3.61Å; L115-I161 HydrophobicContact CD1-CD1 4.45Å; L115-I161 HydrophobicContact CD2-CD1 3.65Å; Y117-I161 HydrophobicContact CD1-CG2 4Å; Y117-I161 HydrophobicContact CD2-CD1 3.75Å; Y117-I161 HydrophobicContact CD2-CG1 4.19Å; Y117-I161 HydrophobicContact CE1-CG2 4.39Å; Y117-I161 HydrophobicContact CE2-CD1 4.34Å; Y117-I161 HydrophobicContact CE2-CG1 4.33Å; Y117-I161 HydrophobicContact CG-CD1 3.87Å; Y117-I161 HydrophobicContact CG-CG1 4.32Å; Y117-I161 HydrophobicContact CG-CG2 4.32Å; E158-I161 WeakPolarHBondContact O-CB 3.39Å; E158-I161 PolarHBondContact O-N 3.46Å; P159-I161 VanDerWaalsContact C-N 3.29Å; P159-I161 PolarHBondContact O-N 2.85Å; I161-F163 VanDerWaalsContact C-N 3.28Å; I161-F163 PolarHBondContact O-N 3.2Å; I161-Y164 PolarHBondContact O-N 2.88Å; I161-Y164 VanDerWaalsContact O-N 3.13Å; I161-E165 HydrophobicContact CG2-CG 4.13Å; I161-E165 WeakPolarHBondContact O-CB 3.38Å; I161-E165 WeakPolarHBondContact O-CG 3.15Å; I161-E165 PolarHBondContact O-N 2.96Å; I161-V170 HydrophobicContact CG2-CG1 4.25Å
162A96.1Very high96.8Very high59 Ų5959 Ų5949%0.48832%0.319SS..Hα-helixtrans-57.2-41177.800000112.6P159 Y164 E165 G166P159-A162 PolarHBondContact O-N 3.12Å; A162-Y164 PolarHBondContact O-N 2.89Å; A162-E165 PolarHBondContact O-N 3.33Å; A162-G166 PolarHBondContact O-N 3.07Å; A162-G166 VanDerWaalsContact O-N 3.17Å
163F98.3Very high97Very high53 Ų5357.2 Ų57.223%0.23231%0.309CS..Hα-helixtrans-59.5-44.6176.8177.3-95.3000112.7V99 E103 P159 V160 I161 R167V99-F163 HydrophobicContact CG1-CB 4.4Å; V99-F163 HydrophobicContact CG1-CD1 4.43Å; V99-F163 HydrophobicContact CG1-CD2 3.61Å; V99-F163 HydrophobicContact CG1-CE2 3.8Å; V99-F163 HydrophobicContact CG1-CG 3.92Å; V99-F163 HydrophobicContact CG1-CZ 4.27Å; V99-F163 HydrophobicContact CG2-CB 4.25Å; E103-F163 HydrophobicContact CG-CZ 3.98Å; P159-F163 WeakPolarHBondContact O-CB 3.37Å; P159-F163 PolarHBondContact O-N 3.01Å; V160-F163 PolarHBondContact O-N 3.06Å; I161-F163 VanDerWaalsContact C-N 3.28Å; I161-F163 PolarHBondContact O-N 3.2Å; F163-R167 VanDerWaalsContact CE1-CZ 3.49Å
164Y98.4Very high97.1Very high0 Ų060 Ų600%032%0.324CS..Hα-helixtrans-82.9-23179.3-77.1-69.8000113.5F12 P96 G102 E106 P112 L115 V160 I161 A162 G166 R167 G168 I169F12-Y164 HydrophobicContact CD2-CE2 4.14Å; F12-Y164 HydrophobicContact CE2-CE2 4.14Å; F12-Y164 AromaticContact CE2-CZ 3.82Å; F12-Y164 WeakPolarHBondContact CE2-OH 3.37Å; P96-Y164 HydrophobicContact CG-CE2 4.16Å; G102-Y164 WeakPolarHBondContact CA-OH 3.36Å; E106-Y164 WeakPolarHBondContact OE1-CE1 3.32Å; E106-Y164 VanDerWaalsContact OE1-CZ 3.31Å; E106-Y164 PolarHBondContact OE1-OH 2.99Å; P112-Y164 HydrophobicContact CG-CD1 4.46Å; P112-Y164 HydrophobicContact CG-CE1 3.78Å; L115-Y164 HydrophobicContact CD1-CD2 3.38Å; L115-Y164 HydrophobicContact CD1-CE2 4.21Å; L115-Y164 HydrophobicContact CD1-CG 3.72Å; V160-Y164 HydrophobicContact CG1-CD2 3.75Å; V160-Y164 HydrophobicContact CG1-CE2 3.88Å; V160-Y164 WeakPolarHBondContact O-CD2 3.47Å; V160-Y164 PolarHBondContact O-N 3.36Å; V160-Y164 VanDerWaalsContact O-N 3.1Å; I161-Y164 PolarHBondContact O-N 2.88Å; I161-Y164 VanDerWaalsContact O-N 3.13Å; A162-Y164 PolarHBondContact O-N 2.89Å; Y164-G166 VanDerWaalsContact C-N 3.3Å; Y164-R167 CarbonylContact O-C 3.6Å; Y164-R167 WeakPolarHBondContact O-CA 3.37Å; Y164-R167 WeakPolarHBondContact O-CB 3.47Å; Y164-R167 PolarHBondContact O-N 2.99Å; Y164-G168 PolarHBondContact O-N 2.99Å; Y164-I169 HydrophobicContact CD1-CD1 3.52Å; Y164-I169 HydrophobicContact CD1-CG1 3.97Å; Y164-I169 HydrophobicContact CE1-CD1 4.09Å; Y164-I169 HydrophobicContact CG-CD1 4.33Å; Y164-I169 HydrophobicContact CG-CG1 4.48Å
165E97.5Very high97.2Very high108 Ų10856.1 Ų56.151%0.50531%0.31SS..Hα-helixtrans-60.5-43.1169.6-80.5179.416200110.1I161 A162 R167 G168 V170I161-E165 HydrophobicContact CG2-CG 4.13Å; I161-E165 WeakPolarHBondContact O-CB 3.38Å; I161-E165 WeakPolarHBondContact O-CG 3.15Å; I161-E165 PolarHBondContact O-N 2.96Å; A162-E165 PolarHBondContact O-N 3.33Å; E165-R167 PolarHBondContact O-N 3.18Å; E165-G168 PolarHBondContact O-N 3.16Å; E165-V170 HydrophobicContact CB-CG2 4.38Å; E165-V170 HydrophobicContact CG-CB 3.86Å; E165-V170 HydrophobicContact CG-CG1 4.06Å; E165-V170 HydrophobicContact CG-CG2 3.81Å; E165-V170 VanDerWaalsContact N-CG2 3.32Å
166G96Very high97.3Very high75 Ų7550.6 Ų50.677%0.77329%0.287SS*.THydrogen-bonded Turntrans-59.4-15.4173.100000114.4A162 Y164A162-G166 PolarHBondContact O-N 3.07Å; A162-G166 VanDerWaalsContact O-N 3.17Å; Y164-G166 VanDerWaalsContact C-N 3.3Å
167R94.9Very high97.5Very high111 Ų11153.1 Ų53.142%0.41930%0.298SS..THydrogen-bonded Turntrans-101.3-3.8175.9-60.7178.5175-156.62.3113.6E106 F163 Y164 E165 I169E106-R167 IonicContact OE1-CZ 2.78Å; E106-R167 IonicContact OE1-NH1 2.66Å; E106-R167 PolarHBondContact OE1-NH1 3.47Å; E106-R167 IonicContact OE1-NH2 2.79Å; E106-R167 IonicContact OE2-CZ 3.25Å; E106-R167 IonicContact OE2-NH1 2.72Å; E106-R167 PolarHBondContact OE2-NH1 3.27Å; E106-R167 IonicContact OE2-NH2 2.94Å; F163-R167 VanDerWaalsContact CE1-CZ 3.49Å; Y164-R167 CarbonylContact O-C 3.6Å; Y164-R167 WeakPolarHBondContact O-CA 3.37Å; Y164-R167 WeakPolarHBondContact O-CB 3.47Å; Y164-R167 PolarHBondContact O-N 2.99Å; E165-R167 PolarHBondContact O-N 3.18Å; R167-I169 VanDerWaalsContact C-N 3.3Å; R167-I169 PolarHBondContact O-N 3.33Å
168G97.6Very high97.7Very high59 Ų5955.6 Ų55.661%0.60832%0.319SS*.THydrogen-bonded Turntrans73.611.6176.100000115.7Y164 E165Y164-G168 PolarHBondContact O-N 2.99Å; E165-G168 PolarHBondContact O-N 3.16Å
169I98.3Very high97.8Very high38 Ų3854.7 Ų54.720%0.19532%0.32CS..  trans-99.72.8-177.769.7167.3000113.8P112 L114 L115 Y164 R167P112-I169 HydrophobicContact CB-CD1 4.2Å; P112-I169 HydrophobicContact CG-CD1 3.71Å; L114-I169 WeakPolarHBondContact CD1-O 3.46Å; L115-I169 HydrophobicContact CB-CG1 4.46Å; L115-I169 PolarHBondContact N-O 2.93Å; Y164-I169 HydrophobicContact CD1-CD1 3.52Å; Y164-I169 HydrophobicContact CD1-CG1 3.97Å; Y164-I169 HydrophobicContact CE1-CD1 4.09Å; Y164-I169 HydrophobicContact CG-CD1 4.33Å; Y164-I169 HydrophobicContact CG-CG1 4.48Å; R167-I169 VanDerWaalsContact C-N 3.3Å; R167-I169 PolarHBondContact O-N 3.33Å
170V98.6Very high97.8Very high21 Ų2157 Ų5713%0.12733%0.329CS..EExtended strand (participates in β ladder)trans-83.9130-178177.70000110.5L115 I161 E165L115-V170 HydrophobicContact CB-CG2 4.15Å; L115-V170 HydrophobicContact CD2-CG1 4.25Å; L115-V170 HydrophobicContact CD2-CG2 4.16Å; L115-V170 CarbonylContact O-C 3.58Å; L115-V170 WeakPolarHBondContact O-CA 3.3Å; I161-V170 HydrophobicContact CG2-CG1 4.25Å; E165-V170 HydrophobicContact CB-CG2 4.38Å; E165-V170 HydrophobicContact CG-CB 3.86Å; E165-V170 HydrophobicContact CG-CG1 4.06Å; E165-V170 HydrophobicContact CG-CG2 3.81Å; E165-V170 VanDerWaalsContact N-CG2 3.32Å
171K98.6Very high97.8Very high103 Ų10361.3 Ų61.345%0.44835%0.352SS..EExtended strand (participates in β ladder)trans-121.5110.8166.2-61.8-63.6176.9-165.10108.8L114 L115 Y117 A189L114-K171 HydrophobicContact CD1-CB 3.92Å; L114-K171 HydrophobicContact CD1-CG 3.4Å; L114-K171 VanDerWaalsContact CD1-CG 3.4Å; L115-K171 PolarHBondContact O-N 3.35Å; Y117-K171 PolarHBondContact N-O 3.46Å; K171-A189 HydrophobicContact CB-CB 3.81Å; K171-A189 HydrophobicContact CG-CB 3.97Å
172K98.4Very high97.9Very high123 Ų12361.1 Ų61.154%0.53535%0.351SS..EExtended strand (participates in β ladder)trans-81.3135.9176-179.8175.1176.2164.90110.3Y117 D119Y117-K172 HydrophobicContact CD1-CB 4.12Å; Y117-K172 HydrophobicContact CD1-CD 4.04Å; Y117-K172 HydrophobicContact CD1-CG 3.79Å; Y117-K172 HydrophobicContact CE1-CD 4.17Å; Y117-K172 HydrophobicContact CE1-CG 4.31Å; Y117-K172 WeakPolarHBondContact O-CA 3.44Å; D119-K172 HydrophobicContact CB-CG 4.27Å; D119-K172 WeakPolarHBondContact OD2-CE 3.4Å; D119-K172 IonicContact OD2-NZ 3.8Å; D119-K172 PolarHBondContact OD2-NZ 3.39Å
173V98.5Very high98Very high2 Ų259.6 Ų59.61%0.01233%0.333CS..EExtended strand (participates in β ladder)trans-123.1140.3170.6-58.30000109.7L116 Y117 V118 D119 S175 V182 Q185 V186L116-V173 HydrophobicContact CD1-CG1 3.85Å; Y117-V173 PolarHBondContact O-N 3.32Å; V118-V173 HydrophobicContact CB-CG2 4.32Å; V118-V173 HydrophobicContact CG1-CG2 4.43Å; V118-V173 HydrophobicContact CG2-CG2 4.09Å; D119-V173 PolarHBondContact N-O 3.24Å; D119-V173 VanDerWaalsContact N-O 3.11Å; V173-S175 PolarHBondContact O-N 3.37Å; V173-V182 HydrophobicContact CG2-CG1 4.12Å; V173-Q185 VanDerWaalsContact CA-OE1 3.28Å; V173-Q185 HydrophobicContact CB-CB 4.12Å; V173-Q185 HydrophobicContact CG1-CB 3.76Å; V173-V186 HydrophobicContact CB-CG2 4.47Å; V173-V186 HydrophobicContact CG1-CG2 4.01Å; V173-V186 HydrophobicContact CG2-CG2 4.14Å
174D98.4Very high98Very high68 Ų6860 Ų6036%0.36435%0.347SS..EExtended strand (participates in β ladder)trans-82.5106.9177.61796.1000109.8E176 L177 V182D174-E176 VanDerWaalsContact C-N 3.31Å; D174-E176 VanDerWaalsContact OD1-CB 3.28Å; D174-E176 WeakPolarHBondContact OD1-CB 3.18Å; D174-E176 WeakPolarHBondContact OD1-CG 3.27Å; D174-E176 PolarHBondContact OD1-N 2.93Å; D174-L177 HydrophobicContact CB-CD1 4.42Å; D174-L177 HydrophobicContact CB-CG 4.41Å; D174-V182 WeakPolarHBondContact O-CG2 3.48Å
175S98.3Very high98Very high3 Ų363.3 Ų63.32%0.02136%0.362CS..THydrogen-bonded Turntrans-91.113-178.2-154.30000113.7S19 V118 D119 R128 V173 L177S19-S175 WeakPolarHBondContact O-CB 3.21Å; S19-S175 PolarHBondContact O-OG 3.34Å; V118-S175 WeakPolarHBondContact CG1-OG 3.5Å; D119-S175 WeakPolarHBondContact O-CA 3.34Å; D119-S175 WeakPolarHBondContact O-CB 3.48Å; D119-S175 PolarHBondContact O-N 3.45Å; R128-S175 PolarHBondContact NH1-O 2.9Å; R128-S175 VanDerWaalsContact NH1-O 3.09Å; R128-S175 PolarHBondContact NH2-O 3.27Å; V173-S175 PolarHBondContact O-N 3.37Å; S175-L177 VanDerWaalsContact C-N 3.34Å
176E98.3Very high98.1Very high62 Ų6258.1 Ų58.129%0.2934%0.338SS..THydrogen-bonded Turntrans-80.2-19.6167.4-59.8-62.1121.600112.1A120 K121 T124 D174A120-E176 WeakPolarHBondContact CA-OE1 3.44Å; K121-E176 HydrophobicContact CD-CG 4.48Å; K121-E176 HydrophobicContact CG-CG 4.32Å; K121-E176 PolarHBondContact N-OE1 3.25Å; T124-E176 VanDerWaalsContact CB-OE1 3.26Å; T124-E176 WeakPolarHBondContact CB-OE1 3.19Å; T124-E176 WeakPolarHBondContact CG2-OE1 3.36Å; T124-E176 PolarHBondContact OG1-OE1 3.35Å; T124-E176 PolarHBondContact OG1-OE2 3.16Å; D174-E176 VanDerWaalsContact C-N 3.31Å; D174-E176 VanDerWaalsContact OD1-CB 3.28Å; D174-E176 WeakPolarHBondContact OD1-CB 3.18Å; D174-E176 WeakPolarHBondContact OD1-CG 3.27Å; D174-E176 PolarHBondContact OD1-N 2.93Å
177L97.9Very high98.2Very high68 Ų6855.1 Ų55.136%0.35631%0.305SS..SBendtrans-72.4171.9179.7-54.8179000112.9D174 S175 D181 V182D174-L177 HydrophobicContact CB-CD1 4.42Å; D174-L177 HydrophobicContact CB-CG 4.41Å; S175-L177 VanDerWaalsContact C-N 3.34Å; L177-D181 HydrophobicContact CB-CB 3.89Å; L177-D181 HydrophobicContact CD1-CB 4.13Å; L177-V182 HydrophobicContact CB-CG2 3.96Å
178A98.1Very high98.4Very high61 Ų6157.8 Ų57.850%0.50432%0.319SS..  trans-63148.6171.300000110.6D180 D181 V182A178-D180 PolarHBondContact O-N 3.21Å; A178-D181 WeakPolarHBondContact CB-OD2 3.34Å; A178-D181 WeakPolarHBondContact O-CA 3.41Å; A178-D181 WeakPolarHBondContact O-CB 3.2Å; A178-D181 PolarHBondContact O-N 2.93Å; A178-V182 WeakPolarHBondContact O-CG2 3.2Å; A178-V182 PolarHBondContact O-N 3.36Å
179V98Very high98.4Very high71 Ų7155.5 Ų55.543%0.4330%0.295SS..Hα-helixtrans-52.7-38.7-170.5174.30000113.1T23 Q24 K27 F183T23-V179 HydrophobicContact CG2-CG1 3.73Å; Q24-V179 PolarHBondContact NE2-O 2.97Å; Q24-V179 VanDerWaalsContact NE2-O 3.1Å; K27-V179 HydrophobicContact CD-CG1 4.17Å; K27-V179 VanDerWaalsContact CE-CG1 3.48Å; V179-F183 WeakPolarHBondContact O-CB 3.48Å; V179-F183 PolarHBondContact O-N 3.38Å
180D98.3Very high98.3Very high106 Ų10654.1 Ų54.157%0.56729%0.288SS*.Hα-helixtrans-74.5-32.4179-68.3-27.8000112.9K27 A178 F183 A184K27-D180 WeakPolarHBondContact CE-OD1 3.24Å; K27-D180 IonicContact NZ-OD1 3.09Å; K27-D180 PolarHBondContact NZ-OD1 2.71Å; A178-D180 PolarHBondContact O-N 3.21Å; D180-F183 CarbonylContact O-C 3.51Å; D180-F183 PolarHBondContact O-N 3.36Å; D180-A184 PolarHBondContact O-N 2.92Å
181D98.5Very high98.3Very high90 Ų9057.9 Ų57.948%0.48131%0.307SS..Hα-helixtrans-70-41.6174.4-62.7-38.8000111.1L177 A178 F183 A184 Q185L177-D181 HydrophobicContact CB-CB 3.89Å; L177-D181 HydrophobicContact CD1-CB 4.13Å; A178-D181 WeakPolarHBondContact CB-OD2 3.34Å; A178-D181 WeakPolarHBondContact O-CA 3.41Å; A178-D181 WeakPolarHBondContact O-CB 3.2Å; A178-D181 PolarHBondContact O-N 2.93Å; D181-F183 VanDerWaalsContact C-N 3.27Å; D181-F183 PolarHBondContact O-N 3.48Å; D181-A184 WeakPolarHBondContact O-CB 3.47Å; D181-A184 PolarHBondContact O-N 2.92Å; D181-Q185 PolarHBondContact O-N 3.2Å
182V98.6Very high98.1Very high2 Ų256.8 Ų56.81%0.01232%0.318CS..Hα-helixtrans-57.7-46170-174.50000109.2Q24 V173 D174 L177 A178 A184 Q185 V186Q24-V182 HydrophobicContact CG-CG1 4.01Å; V173-V182 HydrophobicContact CG2-CG1 4.12Å; D174-V182 WeakPolarHBondContact O-CG2 3.48Å; L177-V182 HydrophobicContact CB-CG2 3.96Å; A178-V182 WeakPolarHBondContact O-CG2 3.2Å; A178-V182 PolarHBondContact O-N 3.36Å; V182-A184 VanDerWaalsContact C-N 3.28Å; V182-A184 PolarHBondContact O-N 3.46Å; V182-Q185 WeakPolarHBondContact O-CB 3.49Å; V182-Q185 PolarHBondContact O-N 3.3Å; V182-Q185 VanDerWaalsContact O-N 3.09Å; V182-V186 HydrophobicContact CG1-CG2 4.45Å; V182-V186 WeakPolarHBondContact O-CG2 3.44Å; V182-V186 PolarHBondContact O-N 3.48Å
183F98.8Very high97.6Very high28 Ų2855.6 Ų55.612%0.12332%0.317CS..Hα-helixtrans-66.6-28.7-179-173.4-115.7000113.4Q24 K27 I28 K31 Y32 V179 D180 D181 V186 S187Q24-F183 VanDerWaalsContact OE1-CA 3.24Å; Q24-F183 VanDerWaalsContact OE1-CB 3.31Å; K27-F183 HydrophobicContact CB-CD1 4.35Å; K27-F183 HydrophobicContact CB-CD2 3.48Å; K27-F183 VanDerWaalsContact CB-CD2 3.48Å; K27-F183 HydrophobicContact CB-CE1 4.24Å; K27-F183 HydrophobicContact CB-CE2 3.38Å; K27-F183 HydrophobicContact CB-CG 3.98Å; K27-F183 HydrophobicContact CB-CZ 3.78Å; K27-F183 HydrophobicContact CD-CB 3.76Å; K27-F183 HydrophobicContact CD-CD1 4.05Å; K27-F183 HydrophobicContact CD-CD2 3.91Å; K27-F183 HydrophobicContact CD-CG 3.62Å; K27-F183 HydrophobicContact CG-CD2 4.37Å; K27-F183 HydrophobicContact CG-CG 4.46Å; K27-F183 WeakPolarHBondContact O-CZ 3.5Å; I28-F183 HydrophobicContact CG1-CE2 4Å; K31-F183 HydrophobicContact CB-CE1 4.49Å; K31-F183 HydrophobicContact CB-CZ 3.93Å; K31-F183 HydrophobicContact CD-CE1 3.89Å; K31-F183 HydrophobicContact CD-CZ 3.79Å; K31-F183 HydrophobicContact CG-CZ 4.49Å; Y32-F183 HydrophobicContact CE2-CZ 4.35Å; V179-F183 WeakPolarHBondContact O-CB 3.48Å; V179-F183 PolarHBondContact O-N 3.38Å; D180-F183 CarbonylContact O-C 3.51Å; D180-F183 PolarHBondContact O-N 3.36Å; D181-F183 VanDerWaalsContact C-N 3.27Å; D181-F183 PolarHBondContact O-N 3.48Å; F183-V186 HydrophobicContact CD2-CB 4.25Å; F183-V186 HydrophobicContact CD2-CG1 4.24Å; F183-V186 HydrophobicContact CE2-CG1 4.38Å; F183-V186 PolarHBondContact O-N 3.16Å; F183-S187 VanDerWaalsContact O-CB 3.31Å; F183-S187 WeakPolarHBondContact O-CB 3.36Å; F183-S187 PolarHBondContact O-N 3.31Å; F183-S187 PolarHBondContact O-OG 3.46Å
184A98.7Very high97.5Very high62 Ų6258.3 Ų58.351%0.51233%0.332SS..Hα-helixtrans-64.1-41.6171.600000111.3D180 D181 V182 S187 K188D180-A184 PolarHBondContact O-N 2.92Å; D181-A184 WeakPolarHBondContact O-CB 3.47Å; D181-A184 PolarHBondContact O-N 2.92Å; V182-A184 VanDerWaalsContact C-N 3.28Å; V182-A184 PolarHBondContact O-N 3.46Å; A184-S187 PolarHBondContact O-N 2.85Å; A184-K188 PolarHBondContact O-N 2.91Å
185Q98.6Very high97.5Very high68 Ų6857.8 Ų57.832%0.31833%0.33SS..Hα-helixtrans-65-43.7173.8-59.9-177.413.900111.8V173 D181 V182 S187 K188 A189V173-Q185 VanDerWaalsContact CA-OE1 3.28Å; V173-Q185 HydrophobicContact CB-CB 4.12Å; V173-Q185 HydrophobicContact CG1-CB 3.76Å; D181-Q185 PolarHBondContact O-N 3.2Å; V182-Q185 WeakPolarHBondContact O-CB 3.49Å; V182-Q185 PolarHBondContact O-N 3.3Å; V182-Q185 VanDerWaalsContact O-N 3.09Å; Q185-S187 PolarHBondContact O-N 3.24Å; Q185-K188 PolarHBondContact O-N 2.96Å; Q185-A189 PolarHBondContact O-N 3.47Å; Q185-A189 VanDerWaalsContact O-N 3.12Å
186V98.6Very high97.4Very high0 Ų060.8 Ų60.80%035%0.347CS..Hα-helixtrans-58.8-47.3175.3170.90000110.9Q24 I28 L116 V173 V182 F183 K188 A189 I190Q24-V186 HydrophobicContact CB-CG2 4.49Å; Q24-V186 HydrophobicContact CG-CG2 4.43Å; I28-V186 HydrophobicContact CD1-CG1 3.61Å; I28-V186 HydrophobicContact CG1-CG1 3.62Å; L116-V186 HydrophobicContact CD1-CG2 4.26Å; L116-V186 HydrophobicContact CD2-CB 4.48Å; L116-V186 HydrophobicContact CD2-CG1 3.84Å; L116-V186 HydrophobicContact CD2-CG2 3.96Å; V173-V186 HydrophobicContact CB-CG2 4.47Å; V173-V186 HydrophobicContact CG1-CG2 4.01Å; V173-V186 HydrophobicContact CG2-CG2 4.14Å; V182-V186 HydrophobicContact CG1-CG2 4.45Å; V182-V186 WeakPolarHBondContact O-CG2 3.44Å; V182-V186 PolarHBondContact O-N 3.48Å; F183-V186 HydrophobicContact CD2-CB 4.25Å; F183-V186 HydrophobicContact CD2-CG1 4.24Å; F183-V186 HydrophobicContact CE2-CG1 4.38Å; F183-V186 PolarHBondContact O-N 3.16Å; V186-K188 VanDerWaalsContact C-N 3.33Å; V186-K188 PolarHBondContact O-N 3.42Å; V186-A189 WeakPolarHBondContact O-CB 3.25Å; V186-A189 PolarHBondContact O-N 3.44Å; V186-A189 VanDerWaalsContact O-N 3.11Å; V186-I190 HydrophobicContact CG1-CD1 3.88Å; V186-I190 WeakPolarHBondContact O-CG1 3.48Å; V186-I190 PolarHBondContact O-N 3.43Å
187S98.4Very high97.4Very high11 Ų1160.8 Ų60.88%0.07735%0.351CS..Hα-helixtrans-57.6-47.5178.4-70.30000111.1K31 Y32 F183 A184 Q185 A189 I190 D191K31-S187 VanDerWaalsContact NZ-CB 3.33Å; K31-S187 PolarHBondContact NZ-OG 3.23Å; Y32-S187 VanDerWaalsContact OH-CA 3.28Å; Y32-S187 WeakPolarHBondContact OH-CA 3.18Å; Y32-S187 WeakPolarHBondContact OH-CB 3.39Å; Y32-S187 PolarHBondContact OH-O 3.01Å; F183-S187 VanDerWaalsContact O-CB 3.31Å; F183-S187 WeakPolarHBondContact O-CB 3.36Å; F183-S187 PolarHBondContact O-N 3.31Å; F183-S187 PolarHBondContact O-OG 3.46Å; A184-S187 PolarHBondContact O-N 2.85Å; Q185-S187 PolarHBondContact O-N 3.24Å; S187-A189 VanDerWaalsContact C-N 3.25Å; S187-A189 PolarHBondContact O-N 3.28Å; S187-I190 PolarHBondContact O-N 3.22Å; S187-I190 VanDerWaalsContact O-N 3.14Å; S187-D191 VanDerWaalsContact O-CB 3.32Å; S187-D191 WeakPolarHBondContact O-CB 3.33Å; S187-D191 PolarHBondContact O-N 2.93Å
188K98.4Very high97.3Very high167 Ų16760.3 Ų60.373%0.72635%0.35SS*.Hα-helixtrans-58.1-37.2177-175.8179.9179.1-179.70112.7A184 Q185 V186A184-K188 PolarHBondContact O-N 2.91Å; Q185-K188 PolarHBondContact O-N 2.96Å; V186-K188 VanDerWaalsContact C-N 3.33Å; V186-K188 PolarHBondContact O-N 3.42Å
189A97.6Very high97.3Very high12 Ų1260.3 Ų60.310%0.09934%0.34CS..Hα-helixtrans-69.8-40.1177.400000112.5L116 K171 Q185 V186 S187L116-A189 HydrophobicContact CD1-CB 4.32Å; K171-A189 HydrophobicContact CB-CB 3.81Å; K171-A189 HydrophobicContact CG-CB 3.97Å; Q185-A189 PolarHBondContact O-N 3.47Å; Q185-A189 VanDerWaalsContact O-N 3.12Å; V186-A189 WeakPolarHBondContact O-CB 3.25Å; V186-A189 PolarHBondContact O-N 3.44Å; V186-A189 VanDerWaalsContact O-N 3.11Å; S187-A189 VanDerWaalsContact C-N 3.25Å; S187-A189 PolarHBondContact O-N 3.28Å
190I97.1Very high97.2Very high9 Ų959.5 Ų59.55%0.04633%0.334CS..Hα-helixtrans-75.4-38.5-179.9-65.3177000111.6I11 I28 Y32 L114 V186 S187 A192 L193I11-I190 HydrophobicContact CD1-CD1 4.45Å; I11-I190 HydrophobicContact CD1-CG1 4.29Å; I28-I190 HydrophobicContact CB-CD1 4.3Å; I28-I190 HydrophobicContact CD1-CD1 3.77Å; I28-I190 HydrophobicContact CG1-CD1 3.67Å; I28-I190 HydrophobicContact CG2-CD1 3.6Å; Y32-I190 HydrophobicContact CD1-CG2 4Å; Y32-I190 HydrophobicContact CD2-CD1 4.33Å; Y32-I190 HydrophobicContact CD2-CG2 4.29Å; Y32-I190 HydrophobicContact CE1-CG2 3.84Å; Y32-I190 HydrophobicContact CE2-CB 4.36Å; Y32-I190 HydrophobicContact CE2-CD1 4.17Å; Y32-I190 HydrophobicContact CE2-CG2 4.13Å; Y32-I190 HydrophobicContact CG-CG2 4.21Å; L114-I190 HydrophobicContact CD2-CG1 4.33Å; V186-I190 HydrophobicContact CG1-CD1 3.88Å; V186-I190 WeakPolarHBondContact O-CG1 3.48Å; V186-I190 PolarHBondContact O-N 3.43Å; S187-I190 PolarHBondContact O-N 3.22Å; S187-I190 VanDerWaalsContact O-N 3.14Å; I190-A192 PolarHBondContact O-N 2.69Å; I190-A192 VanDerWaalsContact O-N 3.15Å; I190-L193 WeakPolarHBondContact O-CB 3.22Å; I190-L193 PolarHBondContact O-N 2.67Å; I190-L193 VanDerWaalsContact O-N 3.16Å
191D97.3Very high97.2Very high100 Ų10055.9 Ų55.954%0.53532%0.316SS..THydrogen-bonded Turntrans-65.7-14.8179.5-65.7-18.7000112.5K31 Y32 S187K31-D191 IonicContact NZ-OD2 3.61Å; Y32-D191 WeakPolarHBondContact CE1-OD1 3.39Å; Y32-D191 VanDerWaalsContact CZ-OD1 3.26Å; Y32-D191 VanDerWaalsContact OH-CG 3.29Å; Y32-D191 PolarHBondContact OH-OD1 3.23Å; Y32-D191 PolarHBondContact OH-OD2 3.27Å; S187-D191 VanDerWaalsContact O-CB 3.32Å; S187-D191 WeakPolarHBondContact O-CB 3.33Å; S187-D191 PolarHBondContact O-N 2.93Å
192A94.7Very high97Very high80 Ų8053.1 Ų53.166%0.66130%0.302SS*.THydrogen-bonded Turntrans-94.55.7177.900000114.3I190I190-A192 PolarHBondContact O-N 2.69Å; I190-A192 VanDerWaalsContact O-N 3.15Å
193L87.8Confident96.9Very high98 Ų9857.7 Ų57.751%0.51333%0.328SS..  trans-89.90-179.8-65.5178.5000114.8I11 L114 I190I11-L193 HydrophobicContact CD1-CD1 3.86Å; I11-L193 HydrophobicContact CG1-CD1 4.37Å; L114-L193 HydrophobicContact CB-CD1 4.15Å; L114-L193 HydrophobicContact CB-CD2 3.97Å; L114-L193 HydrophobicContact CD1-CD2 4.41Å; L114-L193 HydrophobicContact CD2-CD1 3.94Å; L114-L193 HydrophobicContact CD2-CD2 4.43Å; L114-L193 HydrophobicContact CD2-CG 4.47Å; L114-L193 HydrophobicContact CG-CD2 4.49Å; I190-L193 WeakPolarHBondContact O-CB 3.22Å; I190-L193 PolarHBondContact O-N 2.67Å; I190-L193 VanDerWaalsContact O-N 3.16Å

Retrieved 193 of 193 residues in 207.2 ms (Link to these results)

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