A0A077ZAI5_TRITR Loading...

Glutaredoxin-1

Has a glutathione-disulfide oxidoreductase activity in the presence of NADPH and glutathione reductase. Reduces low molecular weight disulfides and proteins.

AlphaFold DB , UniProt , Accession A0A077ZAI5, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 108 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
1M73.2Confident95.4Very high145 Ų14566.1 Ų66.171%0.71434%0.335SS*.  01350-169.8175.8-168.700107M5 S6 K9M1-M5 HydrophobicContact CE-CB 4.35Å; M1-M5 HydrophobicContact CE-CG 3.54Å; M1-M5 WeakPolarHBondContact CE-O 3.46Å; M1-M5 HydrophobicContact CE-SD 4.45Å; M1-M5 HydrophobicContact CG-CB 3.87Å; M1-M5 HydrophobicContact CG-CG 3.61Å; M1-M5 HydrophobicContact SD-CG 4.41Å; M1-S6 WeakPolarHBondContact CG-OG 3.45Å; M1-K9 HydrophobicContact CE-CB 3.69Å; M1-K9 HydrophobicContact CE-CD 3.3Å; M1-K9 HydrophobicContact CE-CG 3.46Å; M1-K9 VanDerWaalsContact CE-CG 3.46Å
2S92.4Very high95.6Very high65 Ų6561.6 Ų61.646%0.45531%0.312SS..  trans-72.5161.9176.762.50000111.2A4 M5 S6S2-A4 VanDerWaalsContact C-N 3.31Å; S2-A4 PolarHBondContact O-N 3.24Å; S2-M5 PolarHBondContact O-N 2.84Å; S2-M5 VanDerWaalsContact OG-CB 3.23Å; S2-M5 WeakPolarHBondContact OG-CB 3.41Å; S2-M5 PolarHBondContact OG-N 3.43Å; S2-M5 VanDerWaalsContact OG-N 3.13Å; S2-S6 WeakPolarHBondContact O-CB 3.38Å; S2-S6 PolarHBondContact O-N 3.36Å; S2-S6 PolarHBondContact O-OG 2.87Å
3D96.9Very high95.8Very high146 Ų14662.1 Ų62.178%0.78133%0.325SS*.Hα-helixtrans-60.3-42.2175.1-65.4-25000111.4M5 S6 F7D3-M5 PolarHBondContact O-N 3.14Å; D3-S6 WeakPolarHBondContact O-CB 3.08Å; D3-S6 PolarHBondContact O-N 2.9Å; D3-F7 WeakPolarHBondContact O-CB 3.45Å; D3-F7 PolarHBondContact O-N 3.37Å
4A97.5Very high96Very high7 Ų762.9 Ų62.96%0.05834%0.339CS..Hα-helixtrans-62.3-42.9175.900000112.7S2 S6 F7 V8 A58 I59S2-A4 VanDerWaalsContact C-N 3.31Å; S2-A4 PolarHBondContact O-N 3.24Å; A4-S6 VanDerWaalsContact C-N 3.32Å; A4-S6 PolarHBondContact O-N 3.38Å; A4-F7 WeakPolarHBondContact O-CB 3.21Å; A4-F7 PolarHBondContact O-N 3.32Å; A4-V8 WeakPolarHBondContact O-CG2 3.2Å; A4-V8 PolarHBondContact O-N 3.21Å; A4-A58 HydrophobicContact CB-CB 3.56Å; A4-I59 HydrophobicContact CB-CG1 4.1Å
5M98Very high96.2Very high8 Ų861.3 Ų61.34%0.03933%0.327CS..Hα-helixtrans-65.4-39.9176.6179.158.88200110.6M1 S2 D3 V8 K9 S62 E65 L66M1-M5 HydrophobicContact CE-CB 4.35Å; M1-M5 HydrophobicContact CE-CG 3.54Å; M1-M5 WeakPolarHBondContact CE-O 3.46Å; M1-M5 HydrophobicContact CE-SD 4.45Å; M1-M5 HydrophobicContact CG-CB 3.87Å; M1-M5 HydrophobicContact CG-CG 3.61Å; M1-M5 HydrophobicContact SD-CG 4.41Å; S2-M5 PolarHBondContact O-N 2.84Å; S2-M5 VanDerWaalsContact OG-CB 3.23Å; S2-M5 WeakPolarHBondContact OG-CB 3.41Å; S2-M5 PolarHBondContact OG-N 3.43Å; S2-M5 VanDerWaalsContact OG-N 3.13Å; D3-M5 PolarHBondContact O-N 3.14Å; M5-V8 PolarHBondContact O-N 3.49Å; M5-K9 WeakPolarHBondContact O-CG 3.22Å; M5-K9 PolarHBondContact O-N 3.15Å; M5-K9 HydrophobicContact SD-CD 4.45Å; M5-K9 HydrophobicContact SD-CG 4.01Å; M5-S62 WeakPolarHBondContact CA-OG 3.33Å; M5-S62 PolarHBondContact N-OG 3.38Å; M5-E65 HydrophobicContact CE-CB 3.93Å; M5-E65 HydrophobicContact CE-CG 4.06Å; M5-E65 VanDerWaalsContact CE-OE2 3.27Å; M5-E65 WeakPolarHBondContact CE-OE2 3.34Å; M5-L66 HydrophobicContact CE-CG 4.3Å; M5-L66 HydrophobicContact SD-CD1 4.02Å; M5-L66 HydrophobicContact SD-CD2 4.33Å; M5-L66 HydrophobicContact SD-CG 4.17Å
6S98.4Very high96.3Very high30 Ų3061.9 Ų61.921%0.2133%0.326CS..Hα-helixtrans-63.3-42.5176-56.10000111.7M1 S2 D3 A4 K10M1-S6 WeakPolarHBondContact CG-OG 3.45Å; S2-S6 WeakPolarHBondContact O-CB 3.38Å; S2-S6 PolarHBondContact O-N 3.36Å; S2-S6 PolarHBondContact O-OG 2.87Å; D3-S6 WeakPolarHBondContact O-CB 3.08Å; D3-S6 PolarHBondContact O-N 2.9Å; A4-S6 VanDerWaalsContact C-N 3.32Å; A4-S6 PolarHBondContact O-N 3.38Å; S6-K10 VanDerWaalsContact O-CB 3.28Å; S6-K10 WeakPolarHBondContact O-CB 3.45Å; S6-K10 WeakPolarHBondContact O-CG 3.31Å; S6-K10 PolarHBondContact O-N 2.86Å
7F98.3Very high96.5Very high64 Ų6458.3 Ų58.328%0.28131%0.307SS..Hα-helixtrans-58.4-53173.5168.4-104.1000111.4D3 A4 K9 K10 L11 F20 I48 I59D3-F7 WeakPolarHBondContact O-CB 3.45Å; D3-F7 PolarHBondContact O-N 3.37Å; A4-F7 WeakPolarHBondContact O-CB 3.21Å; A4-F7 PolarHBondContact O-N 3.32Å; F7-K9 PolarHBondContact O-N 3.3Å; F7-K10 PolarHBondContact O-N 2.91Å; F7-L11 HydrophobicContact CZ-CD2 4.3Å; F7-L11 WeakPolarHBondContact O-CB 3.36Å; F7-L11 PolarHBondContact O-N 2.9Å; F7-F20 HydrophobicContact CE1-CE1 4.17Å; F7-I48 HydrophobicContact CE1-CG2 4.4Å; F7-I48 HydrophobicContact CZ-CD1 4.45Å; F7-I48 HydrophobicContact CZ-CG1 4.49Å; F7-I48 HydrophobicContact CZ-CG2 4.2Å; F7-I59 HydrophobicContact CD1-CD1 4.01Å; F7-I59 HydrophobicContact CD1-CG1 4.31Å; F7-I59 HydrophobicContact CE1-CD1 3.92Å
8V98.5Very high96.6Very high0 Ų055.1 Ų55.10%029%0.29CS..Hα-helixtrans-59.7-48.7-179.7173.40000111.2A4 M5 L11 I12 F20 I59 L63 L66A4-V8 WeakPolarHBondContact O-CG2 3.2Å; A4-V8 PolarHBondContact O-N 3.21Å; M5-V8 PolarHBondContact O-N 3.49Å; V8-L11 PolarHBondContact O-N 3.31Å; V8-I12 WeakPolarHBondContact O-CG1 3.09Å; V8-I12 PolarHBondContact O-N 3.39Å; V8-F20 HydrophobicContact CB-CZ 4.25Å; V8-F20 HydrophobicContact CG1-CE2 4.17Å; V8-F20 HydrophobicContact CG1-CZ 3.84Å; V8-F20 HydrophobicContact CG2-CE1 4.09Å; V8-F20 HydrophobicContact CG2-CZ 3.98Å; V8-I59 HydrophobicContact CG2-CG2 4.08Å; V8-L63 HydrophobicContact CG1-CD2 4.18Å; V8-L66 HydrophobicContact CG1-CD1 3.52Å
9K98.6Very high96.7Very high93 Ų9352.2 Ų52.240%0.40428%0.275SS..Hα-helixtrans-65.6-41.1-179.3-69.4-150.3-164.5172.20112.8M1 M5 F7 L11 I12 S13M1-K9 HydrophobicContact CE-CB 3.69Å; M1-K9 HydrophobicContact CE-CD 3.3Å; M1-K9 HydrophobicContact CE-CG 3.46Å; M1-K9 VanDerWaalsContact CE-CG 3.46Å; M5-K9 WeakPolarHBondContact O-CG 3.22Å; M5-K9 PolarHBondContact O-N 3.15Å; M5-K9 HydrophobicContact SD-CD 4.45Å; M5-K9 HydrophobicContact SD-CG 4.01Å; F7-K9 PolarHBondContact O-N 3.3Å; K9-L11 VanDerWaalsContact C-N 3.3Å; K9-L11 PolarHBondContact O-N 3.35Å; K9-I12 WeakPolarHBondContact O-CG1 3.27Å; K9-S13 WeakPolarHBondContact O-CB 3.41Å; K9-S13 PolarHBondContact O-N 3.42Å; K9-S13 VanDerWaalsContact O-N 3.15Å
10K98.6Very high96.8Very high156 Ų15649.6 Ų49.668%0.67826%0.261SS*.Hα-helixtrans-59.6-45.9175.9-78.5175.9179.7-1780110.6S6 F7 S13 S14S6-K10 VanDerWaalsContact O-CB 3.28Å; S6-K10 WeakPolarHBondContact O-CB 3.45Å; S6-K10 WeakPolarHBondContact O-CG 3.31Å; S6-K10 PolarHBondContact O-N 2.86Å; F7-K10 PolarHBondContact O-N 2.91Å; K10-S13 PolarHBondContact O-N 3.23Å; K10-S14 WeakPolarHBondContact O-CB 3.4Å; K10-S14 PolarHBondContact O-N 3.03Å; K10-S14 PolarHBondContact O-OG 3.07Å; K10-S14 VanDerWaalsContact O-OG 3.08Å
11L98.5Very high96.9Very high13 Ų1347.7 Ų47.77%0.06825%0.252CS..Hα-helixtrans-64.4-50.7-177-177.366.4000113F7 V8 K9 S13 S14 K15 V18 F20 E46 I48F7-L11 HydrophobicContact CZ-CD2 4.3Å; F7-L11 WeakPolarHBondContact O-CB 3.36Å; F7-L11 PolarHBondContact O-N 2.9Å; V8-L11 PolarHBondContact O-N 3.31Å; K9-L11 VanDerWaalsContact C-N 3.3Å; K9-L11 PolarHBondContact O-N 3.35Å; L11-S13 PolarHBondContact O-N 2.79Å; L11-S14 WeakPolarHBondContact CA-OG 3.34Å; L11-S14 PolarHBondContact O-N 2.91Å; L11-S14 PolarHBondContact O-OG 2.97Å; L11-K15 HydrophobicContact CD1-CG 4.29Å; L11-K15 PolarHBondContact O-N 3.33Å; L11-K15 VanDerWaalsContact O-N 3.09Å; L11-V18 HydrophobicContact CD2-CG1 3.56Å; L11-V18 HydrophobicContact CG-CG1 3.87Å; L11-V18 HydrophobicContact CG-CG2 4.06Å; L11-F20 HydrophobicContact CD2-CE1 4.03Å; L11-F20 HydrophobicContact CD2-CZ 3.84Å; L11-E46 HydrophobicContact CD1-CB 4.45Å; L11-E46 HydrophobicContact CD1-CG 4.3Å; L11-E46 VanDerWaalsContact CD1-OE2 3.22Å; L11-E46 WeakPolarHBondContact CD1-OE2 3.47Å; L11-I48 HydrophobicContact CD1-CD1 4.39Å; L11-I48 HydrophobicContact CD2-CD1 3.63Å; L11-I48 HydrophobicContact CD2-CG1 3.19Å
12I98.5Very high98.1Very high12 Ų1243.2 Ų43.26%0.06223%0.228CC..Hα-helixtrans-66.9-21.3179.968.4-178.4000112.7V8 K9 K15 V18 F20 F76 E79V8-I12 WeakPolarHBondContact O-CG1 3.09Å; V8-I12 PolarHBondContact O-N 3.39Å; K9-I12 WeakPolarHBondContact O-CG1 3.27Å; I12-K15 VanDerWaalsContact O-O 3.05Å; I12-V18 HydrophobicContact CG2-CB 4.17Å; I12-V18 HydrophobicContact CG2-CG1 4.24Å; I12-V18 HydrophobicContact CG2-CG2 4.35Å; I12-F20 HydrophobicContact CG2-CE2 4.06Å; I12-F20 HydrophobicContact CG2-CZ 4.46Å; I12-F76 HydrophobicContact CB-CB 4.4Å; I12-F76 HydrophobicContact CB-CD1 4.49Å; I12-F76 HydrophobicContact CB-CG 4.44Å; I12-F76 HydrophobicContact CD1-CD1 4.09Å; I12-F76 HydrophobicContact CD1-CE1 4.11Å; I12-F76 HydrophobicContact CG2-CB 3.96Å; I12-F76 HydrophobicContact CG2-CD1 4.05Å; I12-F76 HydrophobicContact CG2-CD2 3.93Å; I12-F76 HydrophobicContact CG2-CE2 4.43Å; I12-F76 HydrophobicContact CG2-CG 3.72Å; I12-E79 HydrophobicContact CG1-CG 4.48Å; I12-E79 WeakPolarHBondContact O-CG 3.45Å
13S98.3Very high98.2Very high68 Ų6848 Ų4848%0.47624%0.237SC..Hα-helixtrans-83.9-34.1174.9-160.90000112.1K9 K10 L11 E79K9-S13 WeakPolarHBondContact O-CB 3.41Å; K9-S13 PolarHBondContact O-N 3.42Å; K9-S13 VanDerWaalsContact O-N 3.15Å; K10-S13 PolarHBondContact O-N 3.23Å; L11-S13 PolarHBondContact O-N 2.79Å; S13-E79 VanDerWaalsContact CB-OE2 3.27Å; S13-E79 WeakPolarHBondContact CB-OE2 3.24Å; S13-E79 PolarHBondContact OG-OE2 3.32Å
14S98.2Very high98.1Very high74 Ų7445.4 Ų45.452%0.51723%0.229SC..Hα-helixtrans-79.1-23179.558.40000114.5K10 L11K10-S14 WeakPolarHBondContact O-CB 3.4Å; K10-S14 PolarHBondContact O-N 3.03Å; K10-S14 PolarHBondContact O-OG 3.07Å; K10-S14 VanDerWaalsContact O-OG 3.08Å; L11-S14 WeakPolarHBondContact CA-OG 3.34Å; L11-S14 PolarHBondContact O-N 2.91Å; L11-S14 PolarHBondContact O-OG 2.97Å
15K98.6Very high98.1Very high38 Ų3846 Ų4617%0.16523%0.233CC..  trans-125.8136.4-175.5-62.4-66.1-169.51660109.5L11 I12 V17 V18 E42 D43 E46L11-K15 HydrophobicContact CD1-CG 4.29Å; L11-K15 PolarHBondContact O-N 3.33Å; L11-K15 VanDerWaalsContact O-N 3.09Å; I12-K15 VanDerWaalsContact O-O 3.05Å; K15-V17 VanDerWaalsContact C-N 3.35Å; K15-V18 HydrophobicContact CB-CG2 3.55Å; K15-V18 HydrophobicContact CG-CG2 4.38Å; K15-E42 PolarHBondContact NZ-O 3.34Å; K15-D43 WeakPolarHBondContact CD-O 3.49Å; K15-D43 VanDerWaalsContact NZ-C 3.29Å; K15-D43 PolarHBondContact NZ-O 2.94Å; K15-E46 HydrophobicContact CD-CB 4.4Å; K15-E46 WeakPolarHBondContact CE-OE2 3.41Å; K15-E46 HydrophobicContact CG-CB 3.97Å
16K98.5Very high98.1Very high71 Ų7150.2 Ų50.231%0.30926%0.261SS..SBendtrans-72.2-28178.4-63.6-62.4-172.3-172.50113N44 I77 N78 L106K16-N44 HydrophobicContact CB-CB 4.11Å; K16-N44 HydrophobicContact CG-CB 4.24Å; K16-N44 VanDerWaalsContact CG-OD1 3.31Å; K16-N44 WeakPolarHBondContact CG-OD1 3.45Å; K16-N44 PolarHBondContact N-O 3.24Å; K16-I77 CarbonylContact O-C 3.58Å; K16-I77 VanDerWaalsContact O-CA 3.24Å; K16-I77 WeakPolarHBondContact O-CA 3.47Å; K16-N78 WeakPolarHBondContact CD-OD1 3.12Å; K16-N78 PolarHBondContact NZ-OD1 3.44Å; K16-N78 PolarHBondContact O-N 3.24Å; K16-L106 HydrophobicContact CB-CD1 3.8Å; K16-L106 HydrophobicContact CB-CD2 4.11Å; K16-L106 HydrophobicContact CB-CG 4.49Å; K16-L106 HydrophobicContact CG-CD2 4.26Å
17V98.8Very high98.1Very high1 Ų156.1 Ų56.11%0.00628%0.28CS..EExtended strand (participates in β ladder)trans-128.5119.7176.5-175.80000109K15 L35 L40 N44 F45 E46 F76 I77 L101 L106K15-V17 VanDerWaalsContact C-N 3.35Å; V17-L35 HydrophobicContact CG1-CD1 4.2Å; V17-L35 HydrophobicContact CG1-CD2 4.36Å; V17-L40 HydrophobicContact CB-CD1 4.2Å; V17-L40 HydrophobicContact CG1-CD1 4.04Å; V17-L40 HydrophobicContact CG2-CD1 4.11Å; V17-N44 PolarHBondContact N-O 3.15Å; V17-F45 HydrophobicContact CB-CD2 3.88Å; V17-F45 HydrophobicContact CG1-CD2 3.69Å; V17-F45 HydrophobicContact CG1-CE2 4.01Å; V17-F45 WeakPolarHBondContact O-CA 3.22Å; V17-E46 PolarHBondContact O-N 2.95Å; V17-F76 WeakPolarHBondContact CA-O 3.5Å; V17-I77 HydrophobicContact CG2-CG1 4.48Å; V17-L101 HydrophobicContact CG2-CD2 3.81Å; V17-L106 HydrophobicContact CG2-CD1 3.8Å
18V98.9Very high98.1Very high0 Ų053.1 Ų53.10%027%0.267CS..EExtended strand (participates in β ladder)trans-128.6132.6179.1178.60000110.2L11 I12 K15 F20 E46 V75 F76L11-V18 HydrophobicContact CD2-CG1 3.56Å; L11-V18 HydrophobicContact CG-CG1 3.87Å; L11-V18 HydrophobicContact CG-CG2 4.06Å; I12-V18 HydrophobicContact CG2-CB 4.17Å; I12-V18 HydrophobicContact CG2-CG1 4.24Å; I12-V18 HydrophobicContact CG2-CG2 4.35Å; K15-V18 HydrophobicContact CB-CG2 3.55Å; K15-V18 HydrophobicContact CG-CG2 4.38Å; V18-F20 HydrophobicContact CG1-CD2 4.17Å; V18-F20 HydrophobicContact CG1-CE2 3.68Å; V18-F20 HydrophobicContact CG1-CZ 4.01Å; V18-E46 CarbonylContact C-O 3.56Å; V18-E46 WeakPolarHBondContact CA-O 3.45Å; V18-V75 WeakPolarHBondContact O-CA 3.23Å; V18-F76 HydrophobicContact CB-CB 4.43Å; V18-F76 PolarHBondContact N-O 3.1Å; V18-F76 PolarHBondContact O-N 2.8Å
19V98.8Very high98.1Very high0 Ų056.2 Ų56.20%029%0.292CS..EExtended strand (participates in β ladder)trans-121.3118.3176.6-176.10000109.8V31 L35 F45 E46 V47 I48 P73 V75V19-V31 HydrophobicContact CB-CG1 4.48Å; V19-V31 HydrophobicContact CG1-CG1 3.66Å; V19-V31 HydrophobicContact CG2-CG1 3.93Å; V19-L35 HydrophobicContact CG2-CD1 3.44Å; V19-L35 VanDerWaalsContact CG2-CD1 3.44Å; V19-F45 HydrophobicContact CG2-CE2 4.06Å; V19-E46 PolarHBondContact N-O 2.98Å; V19-V47 HydrophobicContact CB-CG1 4.38Å; V19-V47 HydrophobicContact CB-CG2 4.23Å; V19-V47 HydrophobicContact CG2-CG2 4.5Å; V19-V47 CarbonylContact O-C 3.55Å; V19-V47 WeakPolarHBondContact O-CA 3.31Å; V19-I48 PolarHBondContact O-N 3.21Å; V19-P73 HydrophobicContact CG1-CB 4.45Å; V19-V75 HydrophobicContact CG1-CG2 4.35Å; V19-V75 HydrophobicContact CG2-CG1 4.26Å; V19-V75 HydrophobicContact CG2-CG2 4.28Å
20F98.8Very high98.1Very high0 Ų054.1 Ų54.10%029%0.286CS..EExtended strand (participates in β ladder)trans-90.2124.4166.8-64.6-85.8000109.4F7 V8 L11 I12 V18 I48 L50 I59 L63 P73 R74 F76F7-F20 HydrophobicContact CE1-CE1 4.17Å; V8-F20 HydrophobicContact CB-CZ 4.25Å; V8-F20 HydrophobicContact CG1-CE2 4.17Å; V8-F20 HydrophobicContact CG1-CZ 3.84Å; V8-F20 HydrophobicContact CG2-CE1 4.09Å; V8-F20 HydrophobicContact CG2-CZ 3.98Å; L11-F20 HydrophobicContact CD2-CE1 4.03Å; L11-F20 HydrophobicContact CD2-CZ 3.84Å; I12-F20 HydrophobicContact CG2-CE2 4.06Å; I12-F20 HydrophobicContact CG2-CZ 4.46Å; V18-F20 HydrophobicContact CG1-CD2 4.17Å; V18-F20 HydrophobicContact CG1-CE2 3.68Å; V18-F20 HydrophobicContact CG1-CZ 4.01Å; F20-I48 HydrophobicContact CD1-CB 3.98Å; F20-I48 HydrophobicContact CD1-CG1 4.4Å; F20-I48 HydrophobicContact CD1-CG2 4.23Å; F20-I48 HydrophobicContact CE1-CB 4.27Å; F20-I48 HydrophobicContact CE1-CG1 4.24Å; F20-I48 HydrophobicContact CE1-CG2 4.44Å; F20-L50 HydrophobicContact CB-CD1 3.98Å; F20-L50 HydrophobicContact CD1-CD1 4.23Å; F20-L50 HydrophobicContact CD1-CD2 4.19Å; F20-L50 HydrophobicContact CD1-CG 4.45Å; F20-I59 HydrophobicContact CD1-CG2 4.4Å; F20-L63 HydrophobicContact CB-CD1 3.95Å; F20-L63 HydrophobicContact CD1-CD1 4.44Å; F20-L63 HydrophobicContact CD2-CD1 4.46Å; F20-L63 HydrophobicContact CD2-CD2 3.67Å; F20-L63 HydrophobicContact CE2-CD2 3.86Å; F20-L63 HydrophobicContact CG-CD1 4.04Å; F20-L63 HydrophobicContact CG-CD2 4.04Å; F20-L63 HydrophobicContact CZ-CD2 4.39Å; F20-P73 VanDerWaalsContact O-CA 3.26Å; F20-P73 WeakPolarHBondContact O-CA 3.49Å; F20-R74 HydrophobicContact CB-CB 4.32Å; F20-R74 HydrophobicContact CD2-CB 4.49Å; F20-R74 PolarHBondContact N-O 3.48Å; F20-R74 PolarHBondContact O-N 3.03Å; F20-F76 HydrophobicContact CD2-CD2 4.05Å; F20-F76 AromaticContact CD2-CE2 3.9Å; F20-F76 HydrophobicContact CD2-CE2 3.9Å; F20-F76 AromaticContact CE2-CD2 3.93Å; F20-F76 HydrophobicContact CE2-CD2 3.93Å; F20-F76 AromaticContact CE2-CE2 3.83Å; F20-F76 HydrophobicContact CE2-CE2 3.83Å
21T98.6Very high98.1Very high10 Ų1046.7 Ų46.76%0.06125%0.253CS..EExtended strand (participates in β ladder)trans-137.2171.3-163-166.20000112.8C28 V47 I48 D49 L50T21-C28 WeakPolarHBondContact OG1-CB 3.34Å; T21-C28 PolarHBondContact OG1-SG 3.04Å; T21-V47 HydrophobicContact CG2-CG1 3.44Å; T21-V47 VanDerWaalsContact CG2-CG1 3.44Å; T21-I48 WeakPolarHBondContact CG2-O 3.49Å; T21-I48 PolarHBondContact N-O 3.42Å; T21-D49 HydrophobicContact CG2-CB 4.1Å; T21-L50 WeakPolarHBondContact O-CB 3.25Å; T21-L50 PolarHBondContact O-N 3.44Å
22K98.3Very high98Very high52 Ų5249 Ų4923%0.22627%0.267CS..  trans-133131.2161.8-77-178.2-174.2-169.50108.5S24 C25 C28 D49 E51 Y56 V72K22-S24 PolarHBondContact O-N 3.36Å; K22-C25 HydrophobicContact CB-CB 4Å; K22-C25 WeakPolarHBondContact O-CB 3.2Å; K22-C25 PolarHBondContact O-N 3.13Å; K22-C28 PolarHBondContact N-SG 3.41Å; K22-C28 VanDerWaalsContact N-SG 3.42Å; K22-D49 VanDerWaalsContact CA-OD1 3.26Å; K22-D49 WeakPolarHBondContact CA-OD1 3.49Å; K22-E51 HydrophobicContact CG-CB 4.43Å; K22-Y56 VanDerWaalsContact CE-CZ 3.47Å; K22-Y56 VanDerWaalsContact CE-OH 3.3Å; K22-Y56 WeakPolarHBondContact CE-OH 3.44Å; K22-Y56 PolarHBondContact NZ-OH 3.13Å; K22-V72 HydrophobicContact CB-CG2 4.07Å; K22-V72 HydrophobicContact CD-CG2 3.86Å; K22-V72 HydrophobicContact CG-CG2 3.82Å
23R95.2Very high98Very high166 Ų16654.4 Ų54.463%0.62629%0.291SS*.THydrogen-bonded Turntrans-54.2-38.2177.1-76.7174.1-74.1153.71.2113.1C25 D49 E51 D52R23-C25 VanDerWaalsContact C-N 3.25Å; R23-C25 PolarHBondContact O-N 3.4Å; R23-D49 IonicContact CZ-OD2 3.64Å; R23-D49 VanDerWaalsContact CZ-OD2 3.27Å; R23-D49 PolarHBondContact N-OD1 2.99Å; R23-D49 IonicContact NE-OD2 3.81Å; R23-D49 PolarHBondContact NE-OD2 3.46Å; R23-D49 IonicContact NH2-OD2 3.93Å; R23-D49 PolarHBondContact NH2-OD2 3.31Å; R23-D49 VanDerWaalsContact NH2-OD2 3.13Å; R23-E51 WeakPolarHBondContact CB-OE2 3.18Å; R23-E51 IonicContact CZ-OE2 3.27Å; R23-E51 IonicContact NE-OE2 2.62Å; R23-D52 IonicContact NH2-OD2 3.13Å
24S95Very high98Very high90 Ų9051.5 Ų51.563%0.62927%0.27SS*.THydrogen-bonded Turntrans-74.5-3.2177.361.70000115.6K22 E51K22-S24 PolarHBondContact O-N 3.36Å; S24-E51 WeakPolarHBondContact CB-OE1 3.43Å; S24-E51 PolarHBondContact N-OE1 3.19Å; S24-E51 PolarHBondContact OG-OE1 2.85Å
25C97.6Very high98Very high20 Ų2048 Ų4814%0.13525%0.246CC..  trans-95.6120.6-172.2-179.70000112.6K22 R23 Y27 C28 A29K22-C25 HydrophobicContact CB-CB 4Å; K22-C25 WeakPolarHBondContact O-CB 3.2Å; K22-C25 PolarHBondContact O-N 3.13Å; R23-C25 VanDerWaalsContact C-N 3.25Å; R23-C25 PolarHBondContact O-N 3.4Å; C25-Y27 PolarHBondContact O-N 3.07Å; C25-C28 HydrophobicContact CB-CB 3.72Å; C25-C28 WeakPolarHBondContact CB-SG 3.41Å; C25-C28 VanDerWaalsContact O-CB 3.24Å; C25-C28 WeakPolarHBondContact O-CB 3.22Å; C25-C28 PolarHBondContact O-N 3.19Å; C25-C28 VanDerWaalsContact O-N 3.16Å; C25-C28 PolarHBondContact SG-SG 2.82Å; C25-A29 PolarHBondContact O-N 3.02Å
26P97.3Very high97.9Very high97 Ų9750.1 Ų50.163%0.6327%0.265SS*.Hα-helixtrans-67.5-34.7-18025.1-33.7000113.4C28 A29 N30P26-C28 PolarHBondContact O-N 2.92Å; P26-A29 PolarHBondContact O-N 2.75Å; P26-N30 PolarHBondContact O-N 3.11Å; P26-N30 VanDerWaalsContact O-N 3.11Å
27Y98.4Very high97.8Very high154 Ų15453.2 Ų53.260%0.60428%0.279SS*.Hα-helixtrans-64.4-32.3174.4-62.1-75.3000112.1C25 N30 V31 S85C25-Y27 PolarHBondContact O-N 3.07Å; Y27-N30 PolarHBondContact O-N 3.46Å; Y27-V31 PolarHBondContact O-N 3.37Å; Y27-S85 PolarHBondContact O-OG 2.86Å
28C98.5Very high97.7Very high1 Ų154.9 Ų54.91%0.00729%0.285CS..Hα-helixtrans-68-44175-750000111.9T21 K22 C25 P26 N30 V31 V32T21-C28 WeakPolarHBondContact OG1-CB 3.34Å; T21-C28 PolarHBondContact OG1-SG 3.04Å; K22-C28 PolarHBondContact N-SG 3.41Å; K22-C28 VanDerWaalsContact N-SG 3.42Å; C25-C28 HydrophobicContact CB-CB 3.72Å; C25-C28 WeakPolarHBondContact CB-SG 3.41Å; C25-C28 VanDerWaalsContact O-CB 3.24Å; C25-C28 WeakPolarHBondContact O-CB 3.22Å; C25-C28 PolarHBondContact O-N 3.19Å; C25-C28 VanDerWaalsContact O-N 3.16Å; C25-C28 PolarHBondContact SG-SG 2.82Å; P26-C28 PolarHBondContact O-N 2.92Å; C28-N30 PolarHBondContact O-N 3.37Å; C28-V31 PolarHBondContact O-N 3.09Å; C28-V31 VanDerWaalsContact O-N 3.16Å; C28-V32 PolarHBondContact O-N 2.96Å; C28-V32 VanDerWaalsContact O-N 3.11Å
29A97.8Very high97.5Very high64 Ų6462.1 Ų62.153%0.52932%0.324SS..Hα-helixtrans-59.1-37.9174.700000111.8C25 P26 V32 K33C25-A29 PolarHBondContact O-N 3.02Å; P26-A29 PolarHBondContact O-N 2.75Å; A29-V32 PolarHBondContact O-N 3.06Å; A29-K33 WeakPolarHBondContact O-CB 3.36Å; A29-K33 PolarHBondContact O-N 3.44Å
30N98.3Very high97.5Very high50 Ų5063 Ų6327%0.26733%0.329SS..Hα-helixtrans-61.7-45.9174.1-176.771.1000112.4P26 Y27 C28 V32 K33 V34 S85 D89P26-N30 PolarHBondContact O-N 3.11Å; P26-N30 VanDerWaalsContact O-N 3.11Å; Y27-N30 PolarHBondContact O-N 3.46Å; C28-N30 PolarHBondContact O-N 3.37Å; N30-V32 VanDerWaalsContact C-N 3.35Å; N30-V32 PolarHBondContact O-N 2.85Å; N30-K33 WeakPolarHBondContact O-CB 3.2Å; N30-K33 PolarHBondContact O-N 3.25Å; N30-V34 WeakPolarHBondContact O-CG2 3.27Å; N30-V34 PolarHBondContact O-N 3.13Å; N30-S85 PolarHBondContact ND2-OG 3.17Å; N30-D89 PolarHBondContact ND2-OD1 3.46Å; N30-D89 PolarHBondContact ND2-OD2 3.31Å; N30-D89 VanDerWaalsContact ND2-OD2 3.14Å
31V98.6Very high97.4Very high0 Ų065.5 Ų65.50%034%0.344CS..Hα-helixtrans-57.8-47177.1162.10000111.9V19 Y27 C28 K33 V34 L35 P73 V75 L88V19-V31 HydrophobicContact CB-CG1 4.48Å; V19-V31 HydrophobicContact CG1-CG1 3.66Å; V19-V31 HydrophobicContact CG2-CG1 3.93Å; Y27-V31 PolarHBondContact O-N 3.37Å; C28-V31 PolarHBondContact O-N 3.09Å; C28-V31 VanDerWaalsContact O-N 3.16Å; V31-K33 VanDerWaalsContact C-N 3.31Å; V31-K33 PolarHBondContact O-N 2.91Å; V31-V34 PolarHBondContact O-N 3.45Å; V31-L35 HydrophobicContact CG1-CD1 3.9Å; V31-L35 WeakPolarHBondContact O-CG 3.44Å; V31-L35 PolarHBondContact O-N 3.31Å; V31-P73 HydrophobicContact CB-CB 4.36Å; V31-P73 HydrophobicContact CB-CG 4.28Å; V31-P73 HydrophobicContact CG2-CB 3.92Å; V31-P73 HydrophobicContact CG2-CG 3.45Å; V31-P73 VanDerWaalsContact CG2-CG 3.45Å; V31-V75 HydrophobicContact CG1-CG2 3.58Å; V31-V75 HydrophobicContact CG2-CG2 4.15Å; V31-L88 HydrophobicContact CB-CD2 4Å; V31-L88 HydrophobicContact CG1-CD2 3.88Å; V31-L88 HydrophobicContact CG2-CD2 3.77Å
32V97Very high97.3Very high60 Ų6073 Ų7336%0.36438%0.379SS..Hα-helixtrans-62-42.1178.2176.70000110.6C28 A29 N30 L35 S36 V47C28-V32 PolarHBondContact O-N 2.96Å; C28-V32 VanDerWaalsContact O-N 3.11Å; A29-V32 PolarHBondContact O-N 3.06Å; N30-V32 VanDerWaalsContact C-N 3.35Å; N30-V32 PolarHBondContact O-N 2.85Å; V32-L35 PolarHBondContact O-N 3.49Å; V32-S36 PolarHBondContact O-N 3.25Å; V32-V47 HydrophobicContact CG2-CG1 4.37Å
33K97.8Very high97.2Very high127 Ų12776.9 Ų76.955%0.55240%0.402SS*.Hα-helixtrans-60.9-47.9175.5-178.6-178.3177.8-177.50112.2A29 N30 V31 L35 S36 F37A29-K33 WeakPolarHBondContact O-CB 3.36Å; A29-K33 PolarHBondContact O-N 3.44Å; N30-K33 WeakPolarHBondContact O-CB 3.2Å; N30-K33 PolarHBondContact O-N 3.25Å; V31-K33 VanDerWaalsContact C-N 3.31Å; V31-K33 PolarHBondContact O-N 2.91Å; K33-L35 VanDerWaalsContact C-N 3.33Å; K33-L35 PolarHBondContact O-N 2.96Å; K33-S36 PolarHBondContact O-N 2.95Å; K33-S36 PolarHBondContact O-OG 2.63Å; K33-F37 HydrophobicContact CG-CE2 4.38Å; K33-F37 WeakPolarHBondContact O-CD2 3.34Å
34V98.5Very high97.4Very high6 Ų671.5 Ų71.54%0.03639%0.386CS..Hα-helixtrans-60.1-45.3178.8169.90000110.9N30 V31 S36 F37 Y38 L88 D89 H92 L97N30-V34 WeakPolarHBondContact O-CG2 3.27Å; N30-V34 PolarHBondContact O-N 3.13Å; V31-V34 PolarHBondContact O-N 3.45Å; V34-S36 VanDerWaalsContact C-N 3.27Å; V34-S36 PolarHBondContact O-N 2.8Å; V34-F37 WeakPolarHBondContact O-CD2 3.38Å; V34-F37 PolarHBondContact O-N 3.01Å; V34-Y38 HydrophobicContact CG1-CE2 4.47Å; V34-Y38 WeakPolarHBondContact O-CD2 3.45Å; V34-L88 HydrophobicContact CB-CD2 3.88Å; V34-L88 HydrophobicContact CG1-CD2 3.79Å; V34-L88 HydrophobicContact CG1-CG 4.04Å; V34-D89 WeakPolarHBondContact CG2-OD1 3.24Å; V34-H92 HydrophobicContact CG1-CB 3.84Å; V34-L97 HydrophobicContact CG1-CD2 4.02Å
35L98.4Very high97.5Very high2 Ų269.7 Ų69.71%0.0137%0.367CS..Hα-helixtrans-67.8-27.1179.5-67.1172.2000112.7V17 V19 V31 V32 K33 F37 Y38 L40 F45 L88 L97V17-L35 HydrophobicContact CG1-CD1 4.2Å; V17-L35 HydrophobicContact CG1-CD2 4.36Å; V19-L35 HydrophobicContact CG2-CD1 3.44Å; V19-L35 VanDerWaalsContact CG2-CD1 3.44Å; V31-L35 HydrophobicContact CG1-CD1 3.9Å; V31-L35 WeakPolarHBondContact O-CG 3.44Å; V31-L35 PolarHBondContact O-N 3.31Å; V32-L35 PolarHBondContact O-N 3.49Å; K33-L35 VanDerWaalsContact C-N 3.33Å; K33-L35 PolarHBondContact O-N 2.96Å; L35-F37 PolarHBondContact O-N 3.04Å; L35-F37 VanDerWaalsContact O-N 3.17Å; L35-Y38 PolarHBondContact O-N 3.46Å; L35-Y38 VanDerWaalsContact O-N 3.11Å; L35-L40 HydrophobicContact CB-CD1 4.34Å; L35-L40 HydrophobicContact CD2-CD1 4.25Å; L35-F45 HydrophobicContact CB-CZ 4.36Å; L35-F45 HydrophobicContact CD1-CE2 3.82Å; L35-F45 HydrophobicContact CD1-CZ 4.19Å; L35-L88 HydrophobicContact CD2-CD1 4.19Å; L35-L88 HydrophobicContact CG-CD2 4.31Å; L35-L97 HydrophobicContact CD2-CD2 4.47Å
36S96.4Very high97.6Very high82 Ų8272 Ų7257%0.57338%0.375SS*.Hα-helixtrans-64.2-17.6177.275.60000114.3V32 K33 V34 Y38V32-S36 PolarHBondContact O-N 3.25Å; K33-S36 PolarHBondContact O-N 2.95Å; K33-S36 PolarHBondContact O-OG 2.63Å; V34-S36 VanDerWaalsContact C-N 3.27Å; V34-S36 PolarHBondContact O-N 2.8Å; S36-Y38 PolarHBondContact O-N 2.95Å
37F96.7Very high97.6Very high135 Ų13570.1 Ų70.159%0.59236%0.362SS*.THydrogen-bonded Turntrans-73.7-10.9174.7-64.6-60.7000114.1K33 V34 L35K33-F37 HydrophobicContact CG-CE2 4.38Å; K33-F37 WeakPolarHBondContact O-CD2 3.34Å; V34-F37 WeakPolarHBondContact O-CD2 3.38Å; V34-F37 PolarHBondContact O-N 3.01Å; L35-F37 PolarHBondContact O-N 3.04Å; L35-F37 VanDerWaalsContact O-N 3.17Å
38Y97.2Very high97.6Very high36 Ų3663.5 Ų63.514%0.14134%0.337CS..THydrogen-bonded Turntrans-105.91.5-171.9-67-81.7000114.1V34 L35 S36 L40 H92 L97 L101 T107V34-Y38 HydrophobicContact CG1-CE2 4.47Å; V34-Y38 WeakPolarHBondContact O-CD2 3.45Å; L35-Y38 PolarHBondContact O-N 3.46Å; L35-Y38 VanDerWaalsContact O-N 3.11Å; S36-Y38 PolarHBondContact O-N 2.95Å; Y38-L40 VanDerWaalsContact C-N 3.26Å; Y38-L40 PolarHBondContact O-N 3.33Å; Y38-L40 VanDerWaalsContact O-N 3.15Å; Y38-H92 AromaticContact CE2-ND1 3.67Å; Y38-H92 AromaticContact CZ-ND1 3.6Å; Y38-H92 PolarHBondContact OH-ND1 3.08Å; Y38-L97 HydrophobicContact CD2-CD2 4.29Å; Y38-L97 HydrophobicContact CE1-CG 4.45Å; Y38-L97 HydrophobicContact CE2-CD2 3.43Å; Y38-L97 VanDerWaalsContact CE2-CD2 3.43Å; Y38-L97 HydrophobicContact CE2-CG 3.9Å; Y38-L101 HydrophobicContact CD1-CD1 3.43Å; Y38-L101 VanDerWaalsContact CD1-CD1 3.43Å; Y38-L101 HydrophobicContact CD2-CD1 4.01Å; Y38-L101 HydrophobicContact CE1-CD1 3.93Å; Y38-L101 HydrophobicContact CE2-CD1 4.44Å; Y38-L101 HydrophobicContact CG-CD1 3.45Å; Y38-L101 VanDerWaalsContact CG-CD1 3.45Å; Y38-T107 HydrophobicContact CD1-CG2 4.4Å; Y38-T107 WeakPolarHBondContact O-CG2 3.4Å
39D94.8Very high97.6Very high152 Ų15265.4 Ų65.481%0.81335%0.347SS*.  trans45.548.7177.8-16131.2000113.7
40L98Very high97.6Very high20 Ų2062.4 Ų62.411%0.10532%0.322CS..  trans-66.8137.4-171.6-61.8174.6000111.5V17 L35 Y38 E42 F45 L101 L106 T107V17-L40 HydrophobicContact CB-CD1 4.2Å; V17-L40 HydrophobicContact CG1-CD1 4.04Å; V17-L40 HydrophobicContact CG2-CD1 4.11Å; L35-L40 HydrophobicContact CB-CD1 4.34Å; L35-L40 HydrophobicContact CD2-CD1 4.25Å; Y38-L40 VanDerWaalsContact C-N 3.26Å; Y38-L40 PolarHBondContact O-N 3.33Å; Y38-L40 VanDerWaalsContact O-N 3.15Å; L40-E42 PolarHBondContact O-N 2.89Å; L40-F45 HydrophobicContact CB-CB 3.85Å; L40-F45 HydrophobicContact CB-CD1 4.3Å; L40-F45 HydrophobicContact CB-CG 4.11Å; L40-F45 HydrophobicContact CD1-CB 4.31Å; L40-F45 HydrophobicContact CD1-CD1 4.42Å; L40-F45 HydrophobicContact CD1-CD2 3.9Å; L40-F45 HydrophobicContact CD1-CE2 4.32Å; L40-F45 HydrophobicContact CD1-CG 3.96Å; L40-L101 HydrophobicContact CD2-CD1 3.98Å; L40-L101 HydrophobicContact CD2-CD2 3.82Å; L40-L101 HydrophobicContact CD2-CG 4.38Å; L40-L106 HydrophobicContact CD2-CB 4.16Å; L40-T107 HydrophobicContact CD2-CG2 4.27Å
41P97.6Very high97.5Very high51 Ų5162 Ų6233%0.33132%0.319SS..  trans-65.6131.8179.321.3-28000111.3D43 N44 F45 L106P41-D43 PolarHBondContact O-N 3.39Å; P41-D43 VanDerWaalsContact O-N 3.13Å; P41-N44 HydrophobicContact CG-CB 4.19Å; P41-N44 CarbonylContact O-C 3.6Å; P41-N44 PolarHBondContact O-N 2.95Å; P41-F45 PolarHBondContact O-N 3.06Å; P41-L106 WeakPolarHBondContact CD-O 3.17Å; P41-L106 HydrophobicContact CG-CD2 3.93Å
42E95.6Very high97.3Very high169 Ų16968.7 Ų68.779%0.7935%0.354SS*.THydrogen-bonded Turntrans-54.9-34.3-177.1-63.2-174.217200112.8K15 L40 N44 F45K15-E42 PolarHBondContact NZ-O 3.34Å; L40-E42 PolarHBondContact O-N 2.89Å; E42-N44 PolarHBondContact O-N 3.19Å; E42-F45 PolarHBondContact O-N 2.91Å
43D97.3Very high97.3Very high132 Ų13269.2 Ų69.271%0.70635%0.35SS*.THydrogen-bonded Turntrans-65.8-20.1177.8-75.6-24.4000113.1K15 P41K15-D43 WeakPolarHBondContact CD-O 3.49Å; K15-D43 VanDerWaalsContact NZ-C 3.29Å; K15-D43 PolarHBondContact NZ-O 2.94Å; P41-D43 PolarHBondContact O-N 3.39Å; P41-D43 VanDerWaalsContact O-N 3.13Å
44N98.1Very high97.3Very high53 Ų5369.9 Ų69.928%0.28337%0.367SS..THydrogen-bonded Turntrans-117.6-0.8-179.1-73.8-71.3000114.5K16 V17 P41 E42 L106K16-N44 HydrophobicContact CB-CB 4.11Å; K16-N44 HydrophobicContact CG-CB 4.24Å; K16-N44 VanDerWaalsContact CG-OD1 3.31Å; K16-N44 WeakPolarHBondContact CG-OD1 3.45Å; K16-N44 PolarHBondContact N-O 3.24Å; V17-N44 PolarHBondContact N-O 3.15Å; P41-N44 HydrophobicContact CG-CB 4.19Å; P41-N44 CarbonylContact O-C 3.6Å; P41-N44 PolarHBondContact O-N 2.95Å; E42-N44 PolarHBondContact O-N 3.19Å; N44-L106 HydrophobicContact CB-CD2 3.58Å
45F98.5Very high97.2Very high53 Ų5372 Ų7223%0.23238%0.378CS..EExtended strand (participates in β ladder)trans-121.8130.9-180176.7-132.2000111.6V17 V19 L35 L40 P41 E42 V47V17-F45 HydrophobicContact CB-CD2 3.88Å; V17-F45 HydrophobicContact CG1-CD2 3.69Å; V17-F45 HydrophobicContact CG1-CE2 4.01Å; V17-F45 WeakPolarHBondContact O-CA 3.22Å; V19-F45 HydrophobicContact CG2-CE2 4.06Å; L35-F45 HydrophobicContact CB-CZ 4.36Å; L35-F45 HydrophobicContact CD1-CE2 3.82Å; L35-F45 HydrophobicContact CD1-CZ 4.19Å; L40-F45 HydrophobicContact CB-CB 3.85Å; L40-F45 HydrophobicContact CB-CD1 4.3Å; L40-F45 HydrophobicContact CB-CG 4.11Å; L40-F45 HydrophobicContact CD1-CB 4.31Å; L40-F45 HydrophobicContact CD1-CD1 4.42Å; L40-F45 HydrophobicContact CD1-CD2 3.9Å; L40-F45 HydrophobicContact CD1-CE2 4.32Å; L40-F45 HydrophobicContact CD1-CG 3.96Å; P41-F45 PolarHBondContact O-N 3.06Å; E42-F45 PolarHBondContact O-N 2.91Å; F45-V47 HydrophobicContact CE1-CG2 4.05Å; F45-V47 HydrophobicContact CE2-CG2 3.75Å; F45-V47 HydrophobicContact CZ-CG2 3.35Å
46E98.5Very high97.2Very high68 Ų6874.6 Ų74.632%0.31839%0.388SS..EExtended strand (participates in β ladder)trans-145137.3175.9-165.3164.2168.100112.9L11 K15 V17 V18 V19 I48L11-E46 HydrophobicContact CD1-CB 4.45Å; L11-E46 HydrophobicContact CD1-CG 4.3Å; L11-E46 VanDerWaalsContact CD1-OE2 3.22Å; L11-E46 WeakPolarHBondContact CD1-OE2 3.47Å; K15-E46 HydrophobicContact CD-CB 4.4Å; K15-E46 WeakPolarHBondContact CE-OE2 3.41Å; K15-E46 HydrophobicContact CG-CB 3.97Å; V17-E46 PolarHBondContact O-N 2.95Å; V18-E46 CarbonylContact C-O 3.56Å; V18-E46 WeakPolarHBondContact CA-O 3.45Å; V19-E46 PolarHBondContact N-O 2.98Å; E46-I48 HydrophobicContact CG-CD1 3.82Å; E46-I48 WeakPolarHBondContact OE1-CD1 3.44Å
47V98.4Very high97.3Very high57 Ų5775.9 Ų75.935%0.34539%0.389SS..EExtended strand (participates in β ladder)trans-115114.2176.9-178.60000108.8V19 T21 V32 F45V19-V47 HydrophobicContact CB-CG1 4.38Å; V19-V47 HydrophobicContact CB-CG2 4.23Å; V19-V47 HydrophobicContact CG2-CG2 4.5Å; V19-V47 CarbonylContact O-C 3.55Å; V19-V47 WeakPolarHBondContact O-CA 3.31Å; T21-V47 HydrophobicContact CG2-CG1 3.44Å; T21-V47 VanDerWaalsContact CG2-CG1 3.44Å; V32-V47 HydrophobicContact CG2-CG1 4.37Å; F45-V47 HydrophobicContact CE1-CG2 4.05Å; F45-V47 HydrophobicContact CE2-CG2 3.75Å; F45-V47 HydrophobicContact CZ-CG2 3.35Å
48I98.3Very high97.3Very high15 Ų1571.9 Ų71.98%0.07738%0.38CS..EExtended strand (participates in β ladder)trans-98.9109.8178.1-54.2-56.6000109.7F7 L11 V19 F20 T21 E46 L50F7-I48 HydrophobicContact CE1-CG2 4.4Å; F7-I48 HydrophobicContact CZ-CD1 4.45Å; F7-I48 HydrophobicContact CZ-CG1 4.49Å; F7-I48 HydrophobicContact CZ-CG2 4.2Å; L11-I48 HydrophobicContact CD1-CD1 4.39Å; L11-I48 HydrophobicContact CD2-CD1 3.63Å; L11-I48 HydrophobicContact CD2-CG1 3.19Å; V19-I48 PolarHBondContact O-N 3.21Å; F20-I48 HydrophobicContact CD1-CB 3.98Å; F20-I48 HydrophobicContact CD1-CG1 4.4Å; F20-I48 HydrophobicContact CD1-CG2 4.23Å; F20-I48 HydrophobicContact CE1-CB 4.27Å; F20-I48 HydrophobicContact CE1-CG1 4.24Å; F20-I48 HydrophobicContact CE1-CG2 4.44Å; T21-I48 WeakPolarHBondContact CG2-O 3.49Å; T21-I48 PolarHBondContact N-O 3.42Å; E46-I48 HydrophobicContact CG-CD1 3.82Å; E46-I48 WeakPolarHBondContact OE1-CD1 3.44Å; I48-L50 HydrophobicContact CG2-CD2 3.76Å
49D98.2Very high97.4Very high41 Ų4170.1 Ų70.122%0.21937%0.374CS..EExtended strand (participates in β ladder)trans-74.2127.8167.6-177.441.2000111.2T21 K22 R23 E51 R53T21-D49 HydrophobicContact CG2-CB 4.1Å; K22-D49 VanDerWaalsContact CA-OD1 3.26Å; K22-D49 WeakPolarHBondContact CA-OD1 3.49Å; R23-D49 IonicContact CZ-OD2 3.64Å; R23-D49 VanDerWaalsContact CZ-OD2 3.27Å; R23-D49 PolarHBondContact N-OD1 2.99Å; R23-D49 IonicContact NE-OD2 3.81Å; R23-D49 PolarHBondContact NE-OD2 3.46Å; R23-D49 IonicContact NH2-OD2 3.93Å; R23-D49 PolarHBondContact NH2-OD2 3.31Å; R23-D49 VanDerWaalsContact NH2-OD2 3.13Å; D49-E51 WeakPolarHBondContact OD1-CB 3.49Å; D49-E51 PolarHBondContact OD1-N 2.97Å; D49-E51 VanDerWaalsContact OD1-N 3.17Å; D49-R53 VanDerWaalsContact O-CD 3.26Å; D49-R53 WeakPolarHBondContact O-CD 3.47Å
50L98.3Very high97.6Very high1 Ų162.9 Ų62.91%0.00534%0.335CS..  trans-103.8-2.6179.7-59.2-176.6000112.6F20 T21 I48 D52 R53 Y56 I59 M60 L63 V72F20-L50 HydrophobicContact CB-CD1 3.98Å; F20-L50 HydrophobicContact CD1-CD1 4.23Å; F20-L50 HydrophobicContact CD1-CD2 4.19Å; F20-L50 HydrophobicContact CD1-CG 4.45Å; T21-L50 WeakPolarHBondContact O-CB 3.25Å; T21-L50 PolarHBondContact O-N 3.44Å; I48-L50 HydrophobicContact CG2-CD2 3.76Å; L50-D52 PolarHBondContact O-N 2.85Å; L50-R53 PolarHBondContact O-N 2.9Å; L50-Y56 HydrophobicContact CB-CD2 3.91Å; L50-Y56 HydrophobicContact CB-CE2 4.21Å; L50-Y56 WeakPolarHBondContact O-CD2 3.1Å; L50-I59 HydrophobicContact CD1-CG2 3.87Å; L50-I59 HydrophobicContact CD2-CD1 3.79Å; L50-I59 HydrophobicContact CD2-CG2 3.88Å; L50-M60 HydrophobicContact CD1-SD 3.71Å; L50-L63 HydrophobicContact CD1-CD1 4.13Å; L50-V72 HydrophobicContact CD1-CG1 4.13Å
51E95.7Very high97.6Very high42 Ų4263.5 Ų63.520%0.19635%0.346CS..THydrogen-bonded Turntrans-62.5132.4174.8-165.9156.8-78.700110.4K22 R23 S24 D49 R53K22-E51 HydrophobicContact CG-CB 4.43Å; R23-E51 WeakPolarHBondContact CB-OE2 3.18Å; R23-E51 IonicContact CZ-OE2 3.27Å; R23-E51 IonicContact NE-OE2 2.62Å; S24-E51 WeakPolarHBondContact CB-OE1 3.43Å; S24-E51 PolarHBondContact N-OE1 3.19Å; S24-E51 PolarHBondContact OG-OE1 2.85Å; D49-E51 WeakPolarHBondContact OD1-CB 3.49Å; D49-E51 PolarHBondContact OD1-N 2.97Å; D49-E51 VanDerWaalsContact OD1-N 3.17Å; E51-R53 PolarHBondContact O-N 3.44Å
52D95.1Very high97.6Very high141 Ų14161.2 Ų61.275%0.75433%0.331SS*.THydrogen-bonded Turntrans60.39179.8-48.2-41.8000116.8R23 L50R23-D52 IonicContact NH2-OD2 3.13Å; L50-D52 PolarHBondContact O-N 2.85Å
53R96.7Very high97.7Very high70 Ų7053.2 Ų53.226%0.26429%0.294SS..  trans-68130.7175.9-78.8-169.469.8140-4111.5D49 L50 E51 D55 Y56D49-R53 VanDerWaalsContact O-CD 3.26Å; D49-R53 WeakPolarHBondContact O-CD 3.47Å; L50-R53 PolarHBondContact O-N 2.9Å; E51-R53 PolarHBondContact O-N 3.44Å; R53-D55 WeakPolarHBondContact CB-OD1 3.36Å; R53-D55 IonicContact CZ-OD1 3.52Å; R53-D55 IonicContact CZ-OD2 3.74Å; R53-D55 IonicContact NE-OD1 2.86Å; R53-D55 PolarHBondContact NE-OD1 3.31Å; R53-D55 IonicContact NE-OD2 2.83Å; R53-D55 IonicContact NH2-OD1 3.34Å; R53-D55 PolarHBondContact NH2-OD1 3.4Å; R53-D55 IonicContact NH2-OD2 2.83Å; R53-D55 PolarHBondContact NH2-OD2 2.96Å; R53-D55 PolarHBondContact O-N 3.44Å; R53-Y56 WeakPolarHBondContact O-CB 3.42Å; R53-Y56 PolarHBondContact O-N 2.98Å
54P97.3Very high97.8Very high141 Ų14152.6 Ų52.692%0.91629%0.285SS*.THydrogen-bonded Turntrans-65.2-26.5178.226.5-34.5000112.7
55D96.8Very high97.8Very high50 Ų5057.2 Ų57.227%0.26731%0.305SS..THydrogen-bonded Turntrans-93.411.917763.3-18.4000113.4R53 D57 A58 I59R53-D55 WeakPolarHBondContact CB-OD1 3.36Å; R53-D55 IonicContact CZ-OD1 3.52Å; R53-D55 IonicContact CZ-OD2 3.74Å; R53-D55 IonicContact NE-OD1 2.86Å; R53-D55 PolarHBondContact NE-OD1 3.31Å; R53-D55 IonicContact NE-OD2 2.83Å; R53-D55 IonicContact NH2-OD1 3.34Å; R53-D55 PolarHBondContact NH2-OD1 3.4Å; R53-D55 IonicContact NH2-OD2 2.83Å; R53-D55 PolarHBondContact NH2-OD2 2.96Å; R53-D55 PolarHBondContact O-N 3.44Å; D55-D57 PolarHBondContact O-N 3.44Å; D55-A58 PolarHBondContact O-N 3.46Å; D55-A58 VanDerWaalsContact O-N 3.13Å; D55-I59 PolarHBondContact O-N 2.83Å; D55-I59 WeakPolarHBondContact OD2-CD1 3.37Å
56Y97.7Very high97.7Very high58 Ų5857.6 Ų57.623%0.22731%0.309CS..Hα-helixtrans-46.9-55.3-178.3170.9-98.1000112.5K22 L50 R53 A58 I59 M60K22-Y56 VanDerWaalsContact CE-CZ 3.47Å; K22-Y56 VanDerWaalsContact CE-OH 3.3Å; K22-Y56 WeakPolarHBondContact CE-OH 3.44Å; K22-Y56 PolarHBondContact NZ-OH 3.13Å; L50-Y56 HydrophobicContact CB-CD2 3.91Å; L50-Y56 HydrophobicContact CB-CE2 4.21Å; L50-Y56 WeakPolarHBondContact O-CD2 3.1Å; R53-Y56 WeakPolarHBondContact O-CB 3.42Å; R53-Y56 PolarHBondContact O-N 2.98Å; Y56-A58 VanDerWaalsContact C-N 3.31Å; Y56-A58 PolarHBondContact O-N 3.34Å; Y56-I59 PolarHBondContact O-N 2.77Å; Y56-M60 HydrophobicContact CD1-CG 4.1Å; Y56-M60 HydrophobicContact CD2-CG 3.98Å; Y56-M60 HydrophobicContact CD2-SD 4.28Å; Y56-M60 HydrophobicContact CE1-CG 3.64Å; Y56-M60 HydrophobicContact CE2-CG 3.48Å; Y56-M60 VanDerWaalsContact CE2-CG 3.48Å; Y56-M60 HydrophobicContact CE2-SD 3.6Å; Y56-M60 VanDerWaalsContact CE2-SD 3.6Å; Y56-M60 HydrophobicContact CG-CG 4.26Å; Y56-M60 VanDerWaalsContact O-CG 3.27Å; Y56-M60 WeakPolarHBondContact O-CG 3.21Å; Y56-M60 PolarHBondContact O-N 2.86Å
57D97.7Very high97.6Very high108 Ų10856 Ų5658%0.57830%0.304SS*.Hα-helixtrans-63.8-36.3-175.2-87-42.2000113D55 M60 G61 R70D55-D57 PolarHBondContact O-N 3.44Å; D57-M60 PolarHBondContact O-N 3.42Å; D57-G61 PolarHBondContact O-N 3.45Å; D57-R70 IonicContact OD1-NH2 3.95Å; D57-R70 PolarHBondContact OD1-NH2 3.27Å
58A98.2Very high97.6Very high51 Ų5156.4 Ų56.442%0.42132%0.32SS..Hα-helixtrans-68.6-40176.800000111.6A4 D55 Y56 G61 S62A4-A58 HydrophobicContact CB-CB 3.56Å; D55-A58 PolarHBondContact O-N 3.46Å; D55-A58 VanDerWaalsContact O-N 3.13Å; Y56-A58 VanDerWaalsContact C-N 3.31Å; Y56-A58 PolarHBondContact O-N 3.34Å; A58-G61 PolarHBondContact O-N 3.16Å; A58-S62 PolarHBondContact O-N 2.86Å; A58-S62 PolarHBondContact O-OG 3.24Å
59I98.4Very high97.5Very high0 Ų056.8 Ų56.80%033%0.325CS..Hα-helixtrans-63.4-46.5172.4-68.3173.3000110A4 F7 V8 F20 L50 D55 Y56 G61 S62 L63A4-I59 HydrophobicContact CB-CG1 4.1Å; F7-I59 HydrophobicContact CD1-CD1 4.01Å; F7-I59 HydrophobicContact CD1-CG1 4.31Å; F7-I59 HydrophobicContact CE1-CD1 3.92Å; V8-I59 HydrophobicContact CG2-CG2 4.08Å; F20-I59 HydrophobicContact CD1-CG2 4.4Å; L50-I59 HydrophobicContact CD1-CG2 3.87Å; L50-I59 HydrophobicContact CD2-CD1 3.79Å; L50-I59 HydrophobicContact CD2-CG2 3.88Å; D55-I59 PolarHBondContact O-N 2.83Å; D55-I59 WeakPolarHBondContact OD2-CD1 3.37Å; Y56-I59 PolarHBondContact O-N 2.77Å; I59-G61 VanDerWaalsContact C-N 3.27Å; I59-G61 PolarHBondContact O-N 3.11Å; I59-S62 CarbonylContact O-C 3.59Å; I59-S62 WeakPolarHBondContact O-CA 3.46Å; I59-S62 WeakPolarHBondContact O-CB 3.45Å; I59-S62 PolarHBondContact O-N 2.93Å; I59-L63 HydrophobicContact CG2-CD1 4.05Å; I59-L63 HydrophobicContact CG2-CG 4.23Å; I59-L63 WeakPolarHBondContact O-CG 3.28Å; I59-L63 PolarHBondContact O-N 2.92Å
60M98.2Very high97.3Very high0 Ų060.4 Ų60.40%034%0.336CS..Hα-helixtrans-62.6-33.8178.2-63.7-43.3-71.700112.5L50 Y56 D57 L63 K64 R70 V72L50-M60 HydrophobicContact CD1-SD 3.71Å; Y56-M60 HydrophobicContact CD1-CG 4.1Å; Y56-M60 HydrophobicContact CD2-CG 3.98Å; Y56-M60 HydrophobicContact CD2-SD 4.28Å; Y56-M60 HydrophobicContact CE1-CG 3.64Å; Y56-M60 HydrophobicContact CE2-CG 3.48Å; Y56-M60 VanDerWaalsContact CE2-CG 3.48Å; Y56-M60 HydrophobicContact CE2-SD 3.6Å; Y56-M60 VanDerWaalsContact CE2-SD 3.6Å; Y56-M60 HydrophobicContact CG-CG 4.26Å; Y56-M60 VanDerWaalsContact O-CG 3.27Å; Y56-M60 WeakPolarHBondContact O-CG 3.21Å; Y56-M60 PolarHBondContact O-N 2.86Å; D57-M60 PolarHBondContact O-N 3.42Å; M60-L63 HydrophobicContact CE-CD1 4.31Å; M60-L63 HydrophobicContact SD-CD1 3.91Å; M60-K64 WeakPolarHBondContact O-CB 3.44Å; M60-K64 PolarHBondContact O-N 3.2Å; M60-R70 HydrophobicContact CE-CB 4.43Å; M60-R70 WeakPolarHBondContact CE-O 3.49Å; M60-V72 HydrophobicContact CE-CG1 4.02Å; M60-V72 HydrophobicContact SD-CG1 4.3Å
61G98.3Very high97.2Very high33 Ų3364.4 Ų64.434%0.3436%0.36SS..Hα-helixtrans-61.4-44.3170.400000112.1D57 A58 I59 K64 E65D57-G61 PolarHBondContact O-N 3.45Å; A58-G61 PolarHBondContact O-N 3.16Å; I59-G61 VanDerWaalsContact C-N 3.27Å; I59-G61 PolarHBondContact O-N 3.11Å; G61-K64 WeakPolarHBondContact O-CB 3.47Å; G61-K64 PolarHBondContact O-N 3.46Å; G61-E65 PolarHBondContact O-N 3.35Å; G61-E65 VanDerWaalsContact O-N 3.09Å
62S98.1Very high97.3Very high3 Ų363.5 Ų63.52%0.02136%0.357CS..Hα-helixtrans-64.9-42.8177.2-52.30000112M5 A58 I59 K64 E65 L66M5-S62 WeakPolarHBondContact CA-OG 3.33Å; M5-S62 PolarHBondContact N-OG 3.38Å; A58-S62 PolarHBondContact O-N 2.86Å; A58-S62 PolarHBondContact O-OG 3.24Å; I59-S62 CarbonylContact O-C 3.59Å; I59-S62 WeakPolarHBondContact O-CA 3.46Å; I59-S62 WeakPolarHBondContact O-CB 3.45Å; I59-S62 PolarHBondContact O-N 2.93Å; S62-K64 VanDerWaalsContact C-N 3.32Å; S62-K64 PolarHBondContact O-N 3.41Å; S62-E65 PolarHBondContact O-N 2.96Å; S62-L66 WeakPolarHBondContact O-CG 3.27Å; S62-L66 PolarHBondContact O-N 3.48Å
63L98.4Very high97.5Very high0 Ų057 Ų570%032%0.323CS..Hα-helixtrans-63.5-36.9174.8-67177.2000112.1V8 F20 L50 I59 M60 L66 T67 A69 R74 F76V8-L63 HydrophobicContact CG1-CD2 4.18Å; F20-L63 HydrophobicContact CB-CD1 3.95Å; F20-L63 HydrophobicContact CD1-CD1 4.44Å; F20-L63 HydrophobicContact CD2-CD1 4.46Å; F20-L63 HydrophobicContact CD2-CD2 3.67Å; F20-L63 HydrophobicContact CE2-CD2 3.86Å; F20-L63 HydrophobicContact CG-CD1 4.04Å; F20-L63 HydrophobicContact CG-CD2 4.04Å; F20-L63 HydrophobicContact CZ-CD2 4.39Å; L50-L63 HydrophobicContact CD1-CD1 4.13Å; I59-L63 HydrophobicContact CG2-CD1 4.05Å; I59-L63 HydrophobicContact CG2-CG 4.23Å; I59-L63 WeakPolarHBondContact O-CG 3.28Å; I59-L63 PolarHBondContact O-N 2.92Å; M60-L63 HydrophobicContact CE-CD1 4.31Å; M60-L63 HydrophobicContact SD-CD1 3.91Å; L63-L66 PolarHBondContact O-N 2.88Å; L63-T67 WeakPolarHBondContact O-CB 3.44Å; L63-T67 WeakPolarHBondContact O-CG2 3.37Å; L63-T67 PolarHBondContact O-N 2.93Å; L63-T67 PolarHBondContact O-OG1 3.02Å; L63-A69 CarbonylContact C-O 3.43Å; L63-R74 HydrophobicContact CB-CG 4.38Å; L63-R74 HydrophobicContact CD1-CB 4.47Å; L63-R74 HydrophobicContact CD1-CG 4.07Å; L63-R74 HydrophobicContact CD2-CB 4.37Å; L63-R74 HydrophobicContact CD2-CG 4.38Å; L63-F76 HydrophobicContact CD2-CE2 3.86Å; L63-F76 HydrophobicContact CD2-CZ 4.18Å
64K98.3Very high97.6Very high120 Ų12054.7 Ų54.752%0.52231%0.314SS..Hα-helixtrans-62-45.3174.2-168.4-174.4176.4-178.90111.7M60 G61 S62 L66 G68 A69 R70M60-K64 WeakPolarHBondContact O-CB 3.44Å; M60-K64 PolarHBondContact O-N 3.2Å; G61-K64 WeakPolarHBondContact O-CB 3.47Å; G61-K64 PolarHBondContact O-N 3.46Å; S62-K64 VanDerWaalsContact C-N 3.32Å; S62-K64 PolarHBondContact O-N 3.41Å; K64-L66 VanDerWaalsContact C-N 3.33Å; K64-G68 WeakPolarHBondContact O-CA 3.26Å; K64-G68 PolarHBondContact O-N 2.91Å; K64-A69 WeakPolarHBondContact CA-O 3.37Å; K64-A69 PolarHBondContact N-O 3.45Å; K64-R70 HydrophobicContact CB-CG 3.63Å; K64-R70 HydrophobicContact CD-CG 3.86Å; K64-R70 HydrophobicContact CG-CG 3.89Å
65E97.7Very high97.7Very high150 Ų15048 Ų4870%0.70127%0.271SS*.Hα-helixtrans-64-40.2179.7-172.4-178.314500111.5M5 G61 S62M5-E65 HydrophobicContact CE-CB 3.93Å; M5-E65 HydrophobicContact CE-CG 4.06Å; M5-E65 VanDerWaalsContact CE-OE2 3.27Å; M5-E65 WeakPolarHBondContact CE-OE2 3.34Å; G61-E65 PolarHBondContact O-N 3.35Å; G61-E65 VanDerWaalsContact O-N 3.09Å; S62-E65 PolarHBondContact O-N 2.96Å
66L97.4Very high97.8Very high61 Ų6145.9 Ų45.932%0.31926%0.259SS..Hα-helixtrans-80.4-30.2-178-66.9172.8000114.3M5 V8 S62 L63 K64 F76M5-L66 HydrophobicContact CE-CG 4.3Å; M5-L66 HydrophobicContact SD-CD1 4.02Å; M5-L66 HydrophobicContact SD-CD2 4.33Å; M5-L66 HydrophobicContact SD-CG 4.17Å; V8-L66 HydrophobicContact CG1-CD1 3.52Å; S62-L66 WeakPolarHBondContact O-CG 3.27Å; S62-L66 PolarHBondContact O-N 3.48Å; L63-L66 PolarHBondContact O-N 2.88Å; K64-L66 VanDerWaalsContact C-N 3.33Å; L66-F76 HydrophobicContact CB-CZ 4.39Å
67T97.4Very high97.8Very high33 Ų3343.2 Ų43.220%0.20225%0.249CC..Hα-helixtrans-123.8-8.1-168.575.30000114.1L63 A69 R74 F76 S81L63-T67 WeakPolarHBondContact O-CB 3.44Å; L63-T67 WeakPolarHBondContact O-CG2 3.37Å; L63-T67 PolarHBondContact O-N 2.93Å; L63-T67 PolarHBondContact O-OG1 3.02Å; T67-A69 PolarHBondContact O-N 3.14Å; T67-A69 PolarHBondContact OG1-N 3.11Å; T67-A69 PolarHBondContact OG1-O 3.45Å; T67-R74 WeakPolarHBondContact OG1-CD 3.41Å; T67-F76 HydrophobicContact CG2-CE1 4.03Å; T67-F76 HydrophobicContact CG2-CE2 4.08Å; T67-F76 HydrophobicContact CG2-CZ 3.35Å; T67-S81 VanDerWaalsContact CG2-OG 3.31Å; T67-S81 WeakPolarHBondContact CG2-OG 3.26Å
68G97Very high97.8Very high66 Ų6640.8 Ų40.868%0.6824%0.236SC*.SBendtrans76.6-6.1-170.700000114.7K64K64-G68 WeakPolarHBondContact O-CA 3.26Å; K64-G68 PolarHBondContact O-N 2.91Å
69A96.6Very high97.8Very high23 Ų2343.2 Ų43.219%0.1924%0.238CC..  trans-125.9144.3-173.100000113.9L63 K64 T67L63-A69 CarbonylContact C-O 3.43Å; K64-A69 WeakPolarHBondContact CA-O 3.37Å; K64-A69 PolarHBondContact N-O 3.45Å; T67-A69 PolarHBondContact O-N 3.14Å; T67-A69 PolarHBondContact OG1-N 3.11Å; T67-A69 PolarHBondContact OG1-O 3.45Å
70R94.3Very high97.8Very high118 Ų11850.6 Ų50.645%0.44527%0.27SS..  trans-103.417.2170.5-70.3-167.872.3-172.4-0.2112.9D57 M60 K64D57-R70 IonicContact OD1-NH2 3.95Å; D57-R70 PolarHBondContact OD1-NH2 3.27Å; M60-R70 HydrophobicContact CE-CB 4.43Å; M60-R70 WeakPolarHBondContact CE-O 3.49Å; K64-R70 HydrophobicContact CB-CG 3.63Å; K64-R70 HydrophobicContact CD-CG 3.86Å; K64-R70 HydrophobicContact CG-CG 3.89Å
71T96.2Very high97.8Very high84 Ų8452.8 Ų52.852%0.51529%0.286SS..PPolyproline II helixtrans-97.9146.2179.452.10000110.3R74T71-R74 WeakPolarHBondContact O-CD 3.32Å; T71-R74 WeakPolarHBondContact O-CG 3.34Å; T71-R74 PolarHBondContact O-NE 2.67Å
72V98.3Very high97.8Very high23 Ų2352.8 Ų52.814%0.13928%0.278CS..SBendtrans-98.3150.7164.6-67.40000109.4K22 L50 M60K22-V72 HydrophobicContact CB-CG2 4.07Å; K22-V72 HydrophobicContact CD-CG2 3.86Å; K22-V72 HydrophobicContact CG-CG2 3.82Å; L50-V72 HydrophobicContact CD1-CG1 4.13Å; M60-V72 HydrophobicContact CE-CG1 4.02Å; M60-V72 HydrophobicContact SD-CG1 4.3Å
73P98.7Very high97.8Very high4 Ų453 Ų533%0.02628%0.28CS..PPolyproline II helixcis-72.5153.4-2.129.4-33.5000112.2V19 F20 V31 G84V19-P73 HydrophobicContact CG1-CB 4.45Å; F20-P73 VanDerWaalsContact O-CA 3.26Å; F20-P73 WeakPolarHBondContact O-CA 3.49Å; V31-P73 HydrophobicContact CB-CB 4.36Å; V31-P73 HydrophobicContact CB-CG 4.28Å; V31-P73 HydrophobicContact CG2-CB 3.92Å; V31-P73 HydrophobicContact CG2-CG 3.45Å; V31-P73 VanDerWaalsContact CG2-CG 3.45Å; P73-G84 WeakPolarHBondContact O-CA 3.45Å
74R98.7Very high97.8Very high23 Ų2353.1 Ų53.19%0.08728%0.282CS..EExtended strand (participates in β ladder)trans-118124.2160.7-67.8-62.485.6-167.70.2108.6F20 L63 T67 T71 F76F20-R74 HydrophobicContact CB-CB 4.32Å; F20-R74 HydrophobicContact CD2-CB 4.49Å; F20-R74 PolarHBondContact N-O 3.48Å; F20-R74 PolarHBondContact O-N 3.03Å; L63-R74 HydrophobicContact CB-CG 4.38Å; L63-R74 HydrophobicContact CD1-CB 4.47Å; L63-R74 HydrophobicContact CD1-CG 4.07Å; L63-R74 HydrophobicContact CD2-CB 4.37Å; L63-R74 HydrophobicContact CD2-CG 4.38Å; T67-R74 WeakPolarHBondContact OG1-CD 3.41Å; T71-R74 WeakPolarHBondContact O-CD 3.32Å; T71-R74 WeakPolarHBondContact O-CG 3.34Å; T71-R74 PolarHBondContact O-NE 2.67Å; R74-F76 HydrophobicContact CB-CE2 4.2Å
75V98.8Very high97.8Very high0 Ų047.8 Ų47.80%026%0.26CS..EExtended strand (participates in β ladder)trans-110.9135.2-179.9-172.90000109.7V18 V19 V31 I77 S81 I82 G83V18-V75 WeakPolarHBondContact O-CA 3.23Å; V19-V75 HydrophobicContact CG1-CG2 4.35Å; V19-V75 HydrophobicContact CG2-CG1 4.26Å; V19-V75 HydrophobicContact CG2-CG2 4.28Å; V31-V75 HydrophobicContact CG1-CG2 3.58Å; V31-V75 HydrophobicContact CG2-CG2 4.15Å; V75-I77 HydrophobicContact CG1-CG1 4.43Å; V75-S81 WeakPolarHBondContact O-CA 3.46Å; V75-I82 HydrophobicContact CB-CD1 3.7Å; V75-I82 HydrophobicContact CB-CG1 3.55Å; V75-I82 HydrophobicContact CG1-CD1 3.53Å; V75-I82 HydrophobicContact CG1-CG1 3.73Å; V75-I82 WeakPolarHBondContact O-CG1 3.44Å; V75-I82 PolarHBondContact O-N 3.42Å; V75-G83 PolarHBondContact N-O 2.86Å
76F98.8Very high97.8Very high5 Ų545.5 Ų45.52%0.02226%0.256CS..EExtended strand (participates in β ladder)trans-119.7135.7172.4-67.7-101.1000109.5I12 V17 V18 F20 L63 L66 T67 R74 K80I12-F76 HydrophobicContact CB-CB 4.4Å; I12-F76 HydrophobicContact CB-CD1 4.49Å; I12-F76 HydrophobicContact CB-CG 4.44Å; I12-F76 HydrophobicContact CD1-CD1 4.09Å; I12-F76 HydrophobicContact CD1-CE1 4.11Å; I12-F76 HydrophobicContact CG2-CB 3.96Å; I12-F76 HydrophobicContact CG2-CD1 4.05Å; I12-F76 HydrophobicContact CG2-CD2 3.93Å; I12-F76 HydrophobicContact CG2-CE2 4.43Å; I12-F76 HydrophobicContact CG2-CG 3.72Å; V17-F76 WeakPolarHBondContact CA-O 3.5Å; V18-F76 HydrophobicContact CB-CB 4.43Å; V18-F76 PolarHBondContact N-O 3.1Å; V18-F76 PolarHBondContact O-N 2.8Å; F20-F76 HydrophobicContact CD2-CD2 4.05Å; F20-F76 AromaticContact CD2-CE2 3.9Å; F20-F76 HydrophobicContact CD2-CE2 3.9Å; F20-F76 AromaticContact CE2-CD2 3.93Å; F20-F76 HydrophobicContact CE2-CD2 3.93Å; F20-F76 AromaticContact CE2-CE2 3.83Å; F20-F76 HydrophobicContact CE2-CE2 3.83Å; L63-F76 HydrophobicContact CD2-CE2 3.86Å; L63-F76 HydrophobicContact CD2-CZ 4.18Å; L66-F76 HydrophobicContact CB-CZ 4.39Å; T67-F76 HydrophobicContact CG2-CE1 4.03Å; T67-F76 HydrophobicContact CG2-CE2 4.08Å; T67-F76 HydrophobicContact CG2-CZ 3.35Å; R74-F76 HydrophobicContact CB-CE2 4.2Å; F76-K80 CarbonylContact C-O 3.52Å; F76-K80 WeakPolarHBondContact CA-O 3.16Å
77I98.7Very high97.9Very high3 Ų346.1 Ų46.12%0.01526%0.26CS..EExtended strand (participates in β ladder)trans-126.3121.8171.5-58.9-177.4000107.7K16 V17 V75 E79 K80 I82 L97 M100 L104K16-I77 CarbonylContact O-C 3.58Å; K16-I77 VanDerWaalsContact O-CA 3.24Å; K16-I77 WeakPolarHBondContact O-CA 3.47Å; V17-I77 HydrophobicContact CG2-CG1 4.48Å; V75-I77 HydrophobicContact CG1-CG1 4.43Å; I77-E79 PolarHBondContact O-N 3.24Å; I77-K80 PolarHBondContact N-O 2.94Å; I77-K80 WeakPolarHBondContact O-CB 3.48Å; I77-K80 PolarHBondContact O-N 2.83Å; I77-I82 HydrophobicContact CB-CG2 4.17Å; I77-I82 HydrophobicContact CD1-CD1 4.08Å; I77-I82 HydrophobicContact CD1-CG2 4.12Å; I77-I82 HydrophobicContact CG1-CD1 4.45Å; I77-I82 HydrophobicContact CG1-CG2 4.08Å; I77-L97 HydrophobicContact CD1-CD1 3.42Å; I77-L97 VanDerWaalsContact CD1-CD1 3.42Å; I77-M100 HydrophobicContact CB-CE 4.26Å; I77-M100 HydrophobicContact CD1-CE 4.4Å; I77-M100 HydrophobicContact CG2-CE 4.12Å; I77-L104 HydrophobicContact CG2-CD1 3.58Å
78N98Very high98Very high57 Ų5744.5 Ų44.531%0.30525%0.25SC..THydrogen-bonded Turntrans47.959-177.5-16646.4000112K16 K80 L104K16-N78 WeakPolarHBondContact CD-OD1 3.12Å; K16-N78 PolarHBondContact NZ-OD1 3.44Å; K16-N78 PolarHBondContact O-N 3.24Å; N78-K80 PolarHBondContact O-N 3.32Å; N78-L104 HydrophobicContact CB-CD1 3.86Å; N78-L104 HydrophobicContact CB-CD2 3.85Å
79E98.2Very high98Very high101 Ų10143 Ų4347%0.47223%0.226SC..THydrogen-bonded Turntrans62.9-2.5-178.2-63.3177-84.200116.1I12 S13 I77I12-E79 HydrophobicContact CG1-CG 4.48Å; I12-E79 WeakPolarHBondContact O-CG 3.45Å; S13-E79 VanDerWaalsContact CB-OE2 3.27Å; S13-E79 WeakPolarHBondContact CB-OE2 3.24Å; S13-E79 PolarHBondContact OG-OE2 3.32Å; I77-E79 PolarHBondContact O-N 3.24Å
80K98Very high98.1Very high155 Ų15549.4 Ų49.467%0.67425%0.25SC*.EExtended strand (participates in β ladder)trans-101.5132.8179.9-65179.2-177.5177.20110.9F76 I77 N78 I82F76-K80 CarbonylContact C-O 3.52Å; F76-K80 WeakPolarHBondContact CA-O 3.16Å; I77-K80 PolarHBondContact N-O 2.94Å; I77-K80 WeakPolarHBondContact O-CB 3.48Å; I77-K80 PolarHBondContact O-N 2.83Å; N78-K80 PolarHBondContact O-N 3.32Å; K80-I82 PolarHBondContact O-N 2.83Å
81S98.4Very high98.3Very high46 Ų4644.8 Ų44.832%0.32223%0.234SC..EExtended strand (participates in β ladder)trans-71.1128.8171.9-167.70000109.9T67 V75 G83T67-S81 VanDerWaalsContact CG2-OG 3.31Å; T67-S81 WeakPolarHBondContact CG2-OG 3.26Å; V75-S81 WeakPolarHBondContact O-CA 3.46Å; S81-G83 PolarHBondContact OG-N 3.34Å
82I97.7Very high98.4Very high33 Ų3343.4 Ų43.417%0.16922%0.221CC..EExtended strand (participates in β ladder)trans-95.6-11170.463.6157000112V75 I77 K80 D87 L88 I91 M100V75-I82 HydrophobicContact CB-CD1 3.7Å; V75-I82 HydrophobicContact CB-CG1 3.55Å; V75-I82 HydrophobicContact CG1-CD1 3.53Å; V75-I82 HydrophobicContact CG1-CG1 3.73Å; V75-I82 WeakPolarHBondContact O-CG1 3.44Å; V75-I82 PolarHBondContact O-N 3.42Å; I77-I82 HydrophobicContact CB-CG2 4.17Å; I77-I82 HydrophobicContact CD1-CD1 4.08Å; I77-I82 HydrophobicContact CD1-CG2 4.12Å; I77-I82 HydrophobicContact CG1-CD1 4.45Å; I77-I82 HydrophobicContact CG1-CG2 4.08Å; K80-I82 PolarHBondContact O-N 2.83Å; I82-D87 WeakPolarHBondContact O-CB 3.35Å; I82-L88 HydrophobicContact CD1-CB 4.06Å; I82-L88 HydrophobicContact CD1-CD1 3.33Å; I82-L88 HydrophobicContact CD1-CG 4.29Å; I82-I91 HydrophobicContact CB-CD1 4.37Å; I82-I91 HydrophobicContact CD1-CD1 3.83Å; I82-I91 HydrophobicContact CG2-CD1 4.39Å; I82-M100 HydrophobicContact CG2-CE 4.26Å
83G98Very high98.4Very high8 Ų850.4 Ų50.48%0.08225%0.25CC..EExtended strand (participates in β ladder)trans108.1-143.8-177.900000113.8V75 S81 D87V75-G83 PolarHBondContact N-O 2.86Å; S81-G83 PolarHBondContact OG-N 3.34Å; G83-D87 WeakPolarHBondContact CA-OD2 3.26Å
84G98.3Very high98.4Very high3 Ų353.1 Ų53.13%0.03127%0.269CS..SBendtrans-106.3-159.4-177.900000114P73 T86 D87 L88P73-G84 WeakPolarHBondContact O-CA 3.45Å; G84-T86 PolarHBondContact O-N 2.84Å; G84-D87 PolarHBondContact N-OD2 2.83Å; G84-D87 PolarHBondContact O-N 3.29Å; G84-L88 WeakPolarHBondContact O-CB 3.35Å; G84-L88 PolarHBondContact O-N 3.28Å
85S98.5Very high98.4Very high8 Ų853.4 Ų53.46%0.05628%0.279CS..Hα-helixtrans-59-45.7-179.7-174.30000112.6Y27 N30 D87 L88 D89Y27-S85 PolarHBondContact O-OG 2.86Å; N30-S85 PolarHBondContact ND2-OG 3.17Å; S85-D87 VanDerWaalsContact C-N 3.32Å; S85-D87 PolarHBondContact O-N 3.17Å; S85-L88 PolarHBondContact O-N 3.26Å; S85-D89 WeakPolarHBondContact O-CB 3.04Å; S85-D89 VanDerWaalsContact O-CG 3.27Å; S85-D89 PolarHBondContact O-N 3.42Å
86T98.5Very high98.4Very high102 Ų10257.6 Ų57.663%0.62630%0.299SS*.Hα-helixtrans-63.5-39.9-179.7-51.80000112G84 K90G84-T86 PolarHBondContact O-N 2.84Å; T86-K90 WeakPolarHBondContact O-CB 3.23Å; T86-K90 PolarHBondContact O-N 3.49Å
87D98.6Very high98.3Very high73 Ų7357.4 Ų57.439%0.3930%0.298SS..Hα-helixtrans-68-45.4179.1-51.7-67.2000110.6I82 G83 G84 S85 K90 I91I82-D87 WeakPolarHBondContact O-CB 3.35Å; G83-D87 WeakPolarHBondContact CA-OD2 3.26Å; G84-D87 PolarHBondContact N-OD2 2.83Å; G84-D87 PolarHBondContact O-N 3.29Å; S85-D87 VanDerWaalsContact C-N 3.32Å; S85-D87 PolarHBondContact O-N 3.17Å; D87-K90 WeakPolarHBondContact O-CB 3.33Å; D87-K90 PolarHBondContact O-N 3.22Å; D87-I91 PolarHBondContact O-N 3.13Å; D87-I91 VanDerWaalsContact O-N 3.13Å
88L98.7Very high98.3Very high0 Ų057.7 Ų57.70%030%0.301CS..Hα-helixtrans-58.9-48173.8-176.579.1000111.4V31 V34 L35 I82 G84 S85 K90 I91 H92 L97V31-L88 HydrophobicContact CB-CD2 4Å; V31-L88 HydrophobicContact CG1-CD2 3.88Å; V31-L88 HydrophobicContact CG2-CD2 3.77Å; V34-L88 HydrophobicContact CB-CD2 3.88Å; V34-L88 HydrophobicContact CG1-CD2 3.79Å; V34-L88 HydrophobicContact CG1-CG 4.04Å; L35-L88 HydrophobicContact CD2-CD1 4.19Å; L35-L88 HydrophobicContact CG-CD2 4.31Å; I82-L88 HydrophobicContact CD1-CB 4.06Å; I82-L88 HydrophobicContact CD1-CD1 3.33Å; I82-L88 HydrophobicContact CD1-CG 4.29Å; G84-L88 WeakPolarHBondContact O-CB 3.35Å; G84-L88 PolarHBondContact O-N 3.28Å; S85-L88 PolarHBondContact O-N 3.26Å; L88-K90 PolarHBondContact O-N 2.99Å; L88-I91 HydrophobicContact CD1-CD1 4.5Å; L88-I91 VanDerWaalsContact O-CG1 3.25Å; L88-I91 WeakPolarHBondContact O-CG1 3.36Å; L88-I91 PolarHBondContact O-N 3.5Å; L88-H92 VanDerWaalsContact O-CB 3.23Å; L88-H92 WeakPolarHBondContact O-CB 3.45Å; L88-H92 PolarHBondContact O-N 3.29Å; L88-L97 HydrophobicContact CD1-CD1 4.07Å; L88-L97 HydrophobicContact CD1-CD2 3.63Å; L88-L97 HydrophobicContact CD1-CG 4.5Å; L88-L97 HydrophobicContact CG-CD2 4.27Å
89D98.6Very high98.3Very high35 Ų3561 Ų6119%0.18731%0.31CS..Hα-helixtrans-59.3-38.5178.9-76.6-27.6000111.7N30 V34 S85 K93N30-D89 PolarHBondContact ND2-OD1 3.46Å; N30-D89 PolarHBondContact ND2-OD2 3.31Å; N30-D89 VanDerWaalsContact ND2-OD2 3.14Å; V34-D89 WeakPolarHBondContact CG2-OD1 3.24Å; S85-D89 WeakPolarHBondContact O-CB 3.04Å; S85-D89 VanDerWaalsContact O-CG 3.27Å; S85-D89 PolarHBondContact O-N 3.42Å; D89-K93 WeakPolarHBondContact O-CB 3.41Å; D89-K93 WeakPolarHBondContact O-CD 3.49Å; D89-K93 WeakPolarHBondContact O-CG 3.38Å; D89-K93 PolarHBondContact O-N 3.43Å
90K98.7Very high98.3Very high157 Ų15758.8 Ų58.868%0.68330%0.3SS*.Hα-helixtrans-62.7-49.4177.9-177.9-174.6174.7-171.60111T86 D87 L88 K93 S94T86-K90 WeakPolarHBondContact O-CB 3.23Å; T86-K90 PolarHBondContact O-N 3.49Å; D87-K90 WeakPolarHBondContact O-CB 3.33Å; D87-K90 PolarHBondContact O-N 3.22Å; L88-K90 PolarHBondContact O-N 2.99Å; K90-K93 PolarHBondContact O-N 2.94Å; K90-S94 PolarHBondContact O-N 3.27Å; K90-S94 VanDerWaalsContact O-N 3.13Å; K90-S94 PolarHBondContact O-OG 3.33Å
91I98.5Very high98.4Very high21 Ų2151.4 Ų51.411%0.10827%0.268CS..Hα-helixtrans-74.7-27.3-179.363.9164.4000112.7I82 D87 L88 S94 G95 E96 L97 M100I82-I91 HydrophobicContact CB-CD1 4.37Å; I82-I91 HydrophobicContact CD1-CD1 3.83Å; I82-I91 HydrophobicContact CG2-CD1 4.39Å; D87-I91 PolarHBondContact O-N 3.13Å; D87-I91 VanDerWaalsContact O-N 3.13Å; L88-I91 HydrophobicContact CD1-CD1 4.5Å; L88-I91 VanDerWaalsContact O-CG1 3.25Å; L88-I91 WeakPolarHBondContact O-CG1 3.36Å; L88-I91 PolarHBondContact O-N 3.5Å; I91-S94 WeakPolarHBondContact CA-OG 3.5Å; I91-S94 PolarHBondContact O-OG 3.16Å; I91-S94 VanDerWaalsContact O-OG 3.1Å; I91-G95 PolarHBondContact O-N 3.38Å; I91-E96 HydrophobicContact CB-CB 4.1Å; I91-E96 HydrophobicContact CB-CG 4.4Å; I91-E96 PolarHBondContact O-N 3.06Å; I91-L97 HydrophobicContact CD1-CB 4.18Å; I91-L97 HydrophobicContact CD1-CD1 4.06Å; I91-L97 HydrophobicContact CG1-CB 4.08Å; I91-L97 PolarHBondContact O-N 3.13Å; I91-M100 HydrophobicContact CD1-SD 4.29Å
92H98.5Very high98.3Very high55 Ų5553.9 Ų53.926%0.25528%0.275SS..Hα-helixtrans-63.8-51.7170.7173.956.9000110.6V34 Y38 L88 S94 G95 L97V34-H92 HydrophobicContact CG1-CB 3.84Å; Y38-H92 AromaticContact CE2-ND1 3.67Å; Y38-H92 AromaticContact CZ-ND1 3.6Å; Y38-H92 PolarHBondContact OH-ND1 3.08Å; L88-H92 VanDerWaalsContact O-CB 3.23Å; L88-H92 WeakPolarHBondContact O-CB 3.45Å; L88-H92 PolarHBondContact O-N 3.29Å; H92-S94 VanDerWaalsContact C-N 3.31Å; H92-S94 PolarHBondContact O-N 2.97Å; H92-G95 PolarHBondContact O-N 2.84Å; H92-L97 HydrophobicContact CB-CB 4.48Å; H92-L97 HydrophobicContact CB-CD2 3.93Å
93K98.4Very high98.3Very high169 Ų16959.1 Ų59.174%0.73530%0.303SS*.Hα-helixtrans-66.8-28.5-178.6-71.6170.6-175.7173.70113.5D89 K90 G95D89-K93 WeakPolarHBondContact O-CB 3.41Å; D89-K93 WeakPolarHBondContact O-CD 3.49Å; D89-K93 WeakPolarHBondContact O-CG 3.38Å; D89-K93 PolarHBondContact O-N 3.43Å; K90-K93 PolarHBondContact O-N 2.94Å; K93-G95 PolarHBondContact O-N 3.01Å
94S98.3Very high98.3Very high62 Ų6261.2 Ų61.243%0.43431%0.312SS..THydrogen-bonded Turntrans-79.8-3.9174.469.60000113.5K90 I91 H92 E96 R99K90-S94 PolarHBondContact O-N 3.27Å; K90-S94 VanDerWaalsContact O-N 3.13Å; K90-S94 PolarHBondContact O-OG 3.33Å; I91-S94 WeakPolarHBondContact CA-OG 3.5Å; I91-S94 PolarHBondContact O-OG 3.16Å; I91-S94 VanDerWaalsContact O-OG 3.1Å; H92-S94 VanDerWaalsContact C-N 3.31Å; H92-S94 PolarHBondContact O-N 2.97Å; S94-E96 PolarHBondContact O-N 3.09Å; S94-E96 WeakPolarHBondContact OG-CB 3.44Å; S94-E96 PolarHBondContact OG-N 3.31Å; S94-R99 PolarHBondContact O-NH1 3.46Å
95G97.8Very high98.3Very high29 Ų2964.1 Ų64.130%0.29934%0.342SS..THydrogen-bonded Turntrans70.33.1-171.700000114.1I91 H92 K93 G98 R99I91-G95 PolarHBondContact O-N 3.38Å; H92-G95 PolarHBondContact O-N 2.84Å; K93-G95 PolarHBondContact O-N 3.01Å; G95-G98 PolarHBondContact O-N 2.62Å; G95-R99 PolarHBondContact O-N 3.25Å; G95-R99 PolarHBondContact O-NH1 3.17Å
96E98.3Very high98.2Very high88 Ų8864.4 Ų64.441%0.41134%0.342SS..Hα-helixtrans-65.3-39.2178.5-178.4179.7169.700111.8I91 S94 G98 R99 M100I91-E96 HydrophobicContact CB-CB 4.1Å; I91-E96 HydrophobicContact CB-CG 4.4Å; I91-E96 PolarHBondContact O-N 3.06Å; S94-E96 PolarHBondContact O-N 3.09Å; S94-E96 WeakPolarHBondContact OG-CB 3.44Å; S94-E96 PolarHBondContact OG-N 3.31Å; E96-G98 VanDerWaalsContact C-N 3.33Å; E96-G98 PolarHBondContact O-N 2.83Å; E96-R99 VanDerWaalsContact CA-NH2 3.3Å; E96-R99 PolarHBondContact O-N 3.03Å; E96-M100 HydrophobicContact CG-CG 4.36Å; E96-M100 HydrophobicContact CG-SD 4.11Å; E96-M100 VanDerWaalsContact O-CG 3.27Å; E96-M100 WeakPolarHBondContact O-CG 2.81Å; E96-M100 PolarHBondContact O-N 3.07Å
97L98.6Very high98Very high0 Ų061 Ų610%032%0.322CS..Hα-helixtrans-58.5-44.3176.4-179.758.1000111.9V34 L35 Y38 I77 L88 I91 H92 M100 L101V34-L97 HydrophobicContact CG1-CD2 4.02Å; L35-L97 HydrophobicContact CD2-CD2 4.47Å; Y38-L97 HydrophobicContact CD2-CD2 4.29Å; Y38-L97 HydrophobicContact CE1-CG 4.45Å; Y38-L97 HydrophobicContact CE2-CD2 3.43Å; Y38-L97 VanDerWaalsContact CE2-CD2 3.43Å; Y38-L97 HydrophobicContact CE2-CG 3.9Å; I77-L97 HydrophobicContact CD1-CD1 3.42Å; I77-L97 VanDerWaalsContact CD1-CD1 3.42Å; L88-L97 HydrophobicContact CD1-CD1 4.07Å; L88-L97 HydrophobicContact CD1-CD2 3.63Å; L88-L97 HydrophobicContact CD1-CG 4.5Å; L88-L97 HydrophobicContact CG-CD2 4.27Å; I91-L97 HydrophobicContact CD1-CB 4.18Å; I91-L97 HydrophobicContact CD1-CD1 4.06Å; I91-L97 HydrophobicContact CG1-CB 4.08Å; I91-L97 PolarHBondContact O-N 3.13Å; H92-L97 HydrophobicContact CB-CB 4.48Å; H92-L97 HydrophobicContact CB-CD2 3.93Å; L97-M100 PolarHBondContact O-N 2.53Å; L97-L101 HydrophobicContact CD1-CD1 4Å; L97-L101 HydrophobicContact CD1-CG 4.21Å; L97-L101 HydrophobicContact CG-CD1 3.99Å; L97-L101 WeakPolarHBondContact O-CG 3.36Å; L97-L101 PolarHBondContact O-N 3.3Å; L97-L101 VanDerWaalsContact O-N 3.07Å
98G98.2Very high97.2Very high9 Ų966.1 Ų66.19%0.09336%0.363CS..Hα-helixtrans-60.3-51.1177.700000111.7G95 E96 M100 L101 E102G95-G98 PolarHBondContact O-N 2.62Å; E96-G98 VanDerWaalsContact C-N 3.33Å; E96-G98 PolarHBondContact O-N 2.83Å; G98-M100 VanDerWaalsContact C-N 3.31Å; G98-M100 PolarHBondContact O-N 2.96Å; G98-L101 PolarHBondContact O-N 3.18Å; G98-E102 WeakPolarHBondContact O-CG 3.47Å; G98-E102 PolarHBondContact O-N 3.33Å
99R97.9Very high97.1Very high128 Ų12869.5 Ų69.548%0.48338%0.382SS..Hα-helixtrans-57.1-43.1176.5-67.5-172.9-63.5-85.42.4112.6S94 G95 E96 L101 E102 D103S94-R99 PolarHBondContact O-NH1 3.46Å; G95-R99 PolarHBondContact O-N 3.25Å; G95-R99 PolarHBondContact O-NH1 3.17Å; E96-R99 VanDerWaalsContact CA-NH2 3.3Å; E96-R99 PolarHBondContact O-N 3.03Å; R99-L101 VanDerWaalsContact C-N 3.28Å; R99-L101 PolarHBondContact O-N 3.48Å; R99-E102 PolarHBondContact O-N 3.13Å; R99-D103 WeakPolarHBondContact O-CB 3.37Å; R99-D103 PolarHBondContact O-N 2.87Å
100M98.3Very high97Very high53 Ų5371.3 Ų71.326%0.26139%0.392SS..Hα-helixtrans-61.2-37.2177.2-73.117668.500112.4I77 I82 I91 E96 L97 G98 L104I77-M100 HydrophobicContact CB-CE 4.26Å; I77-M100 HydrophobicContact CD1-CE 4.4Å; I77-M100 HydrophobicContact CG2-CE 4.12Å; I82-M100 HydrophobicContact CG2-CE 4.26Å; I91-M100 HydrophobicContact CD1-SD 4.29Å; E96-M100 HydrophobicContact CG-CG 4.36Å; E96-M100 HydrophobicContact CG-SD 4.11Å; E96-M100 VanDerWaalsContact O-CG 3.27Å; E96-M100 WeakPolarHBondContact O-CG 2.81Å; E96-M100 PolarHBondContact O-N 3.07Å; L97-M100 PolarHBondContact O-N 2.53Å; G98-M100 VanDerWaalsContact C-N 3.31Å; G98-M100 PolarHBondContact O-N 2.96Å; M100-L104 WeakPolarHBondContact O-CD1 3.08Å; M100-L104 WeakPolarHBondContact O-CG 3.38Å; M100-L104 PolarHBondContact O-N 3.38Å
101L98.6Very high96.9Very high0 Ų066.5 Ų66.50%038%0.376CS..Hα-helixtrans-76.2-39.3179.7-64.7169.1000111.5V17 Y38 L40 L97 G98 R99 L104 G105 L106 T107V17-L101 HydrophobicContact CG2-CD2 3.81Å; Y38-L101 HydrophobicContact CD1-CD1 3.43Å; Y38-L101 VanDerWaalsContact CD1-CD1 3.43Å; Y38-L101 HydrophobicContact CD2-CD1 4.01Å; Y38-L101 HydrophobicContact CE1-CD1 3.93Å; Y38-L101 HydrophobicContact CE2-CD1 4.44Å; Y38-L101 HydrophobicContact CG-CD1 3.45Å; Y38-L101 VanDerWaalsContact CG-CD1 3.45Å; L40-L101 HydrophobicContact CD2-CD1 3.98Å; L40-L101 HydrophobicContact CD2-CD2 3.82Å; L40-L101 HydrophobicContact CD2-CG 4.38Å; L97-L101 HydrophobicContact CD1-CD1 4Å; L97-L101 HydrophobicContact CD1-CG 4.21Å; L97-L101 HydrophobicContact CG-CD1 3.99Å; L97-L101 WeakPolarHBondContact O-CG 3.36Å; L97-L101 PolarHBondContact O-N 3.3Å; L97-L101 VanDerWaalsContact O-N 3.07Å; G98-L101 PolarHBondContact O-N 3.18Å; R99-L101 VanDerWaalsContact C-N 3.28Å; R99-L101 PolarHBondContact O-N 3.48Å; L101-L104 CarbonylContact O-C 3.46Å; L101-L104 PolarHBondContact O-N 2.97Å; L101-G105 PolarHBondContact O-N 3.39Å; L101-L106 HydrophobicContact CB-CB 4.35Å; L101-L106 HydrophobicContact CD2-CB 4.49Å; L101-L106 HydrophobicContact CD2-CD1 3.64Å; L101-L106 WeakPolarHBondContact O-CB 3.3Å; L101-L106 PolarHBondContact O-N 3.06Å; L101-T107 HydrophobicContact CB-CG2 4.04Å
102E97.9Very high96.8Very high99 Ų9969.2 Ų69.246%0.46339%0.391SS..Hα-helixtrans-60.7-47.3172.1-71.2166.7-154.100111.4G98 R99 L104 G105 T107G98-E102 WeakPolarHBondContact O-CG 3.47Å; G98-E102 PolarHBondContact O-N 3.33Å; R99-E102 PolarHBondContact O-N 3.13Å; E102-L104 PolarHBondContact O-N 2.84Å; E102-L104 VanDerWaalsContact O-N 3.14Å; E102-G105 WeakPolarHBondContact O-CA 3.27Å; E102-G105 PolarHBondContact O-N 2.86Å; E102-T107 WeakPolarHBondContact CG-OG1 3.43Å; E102-T107 PolarHBondContact N-OG1 3.29Å
103D98Very high96.7Very high143 Ų14370.1 Ų70.177%0.76540%0.4SS*.Hα-helixtrans-60.4-25.7177.3-75.8-18.7000112.5R99R99-D103 WeakPolarHBondContact O-CB 3.37Å; R99-D103 PolarHBondContact O-N 2.87Å
104L97.7Very high96.6Very high51 Ų5163.5 Ų63.527%0.26738%0.378SS..THydrogen-bonded Turntrans-89.8-1.1175.2-68.1171000113.3I77 N78 M100 L101 E102 L106I77-L104 HydrophobicContact CG2-CD1 3.58Å; N78-L104 HydrophobicContact CB-CD1 3.86Å; N78-L104 HydrophobicContact CB-CD2 3.85Å; M100-L104 WeakPolarHBondContact O-CD1 3.08Å; M100-L104 WeakPolarHBondContact O-CG 3.38Å; M100-L104 PolarHBondContact O-N 3.38Å; L101-L104 CarbonylContact O-C 3.46Å; L101-L104 PolarHBondContact O-N 2.97Å; E102-L104 PolarHBondContact O-N 2.84Å; E102-L104 VanDerWaalsContact O-N 3.14Å; L104-L106 VanDerWaalsContact C-N 3.25Å; L104-L106 HydrophobicContact CB-CD1 3.95Å; L104-L106 HydrophobicContact CB-CG 3.87Å; L104-L106 HydrophobicContact CD1-CD1 4.13Å; L104-L106 PolarHBondContact O-N 2.89Å
105G97.2Very high96.5Very high64 Ų6463.6 Ų63.666%0.6637%0.374SS*.THydrogen-bonded Turntrans66.525-176.500000113.5L101 E102L101-G105 PolarHBondContact O-N 3.39Å; E102-G105 WeakPolarHBondContact O-CA 3.27Å; E102-G105 PolarHBondContact O-N 2.86Å
106L97.4Very high96.4Very high14 Ų1466.2 Ų66.27%0.07338%0.379CS..SBendtrans-88.7-21.5-179.4-61.8175.1000112.7K16 V17 L40 P41 N44 L101 L104K16-L106 HydrophobicContact CB-CD1 3.8Å; K16-L106 HydrophobicContact CB-CD2 4.11Å; K16-L106 HydrophobicContact CB-CG 4.49Å; K16-L106 HydrophobicContact CG-CD2 4.26Å; V17-L106 HydrophobicContact CG2-CD1 3.8Å; L40-L106 HydrophobicContact CD2-CB 4.16Å; P41-L106 WeakPolarHBondContact CD-O 3.17Å; P41-L106 HydrophobicContact CG-CD2 3.93Å; N44-L106 HydrophobicContact CB-CD2 3.58Å; L101-L106 HydrophobicContact CB-CB 4.35Å; L101-L106 HydrophobicContact CD2-CB 4.49Å; L101-L106 HydrophobicContact CD2-CD1 3.64Å; L101-L106 WeakPolarHBondContact O-CB 3.3Å; L101-L106 PolarHBondContact O-N 3.06Å; L104-L106 VanDerWaalsContact C-N 3.25Å; L104-L106 HydrophobicContact CB-CD1 3.95Å; L104-L106 HydrophobicContact CB-CG 3.87Å; L104-L106 HydrophobicContact CD1-CD1 4.13Å; L104-L106 PolarHBondContact O-N 2.89Å
107T94.4Very high96.2Very high32 Ų3264.4 Ų64.420%0.19638%0.377CS..  trans-134.8162.417958.80000110.4Y38 L40 L101 E102Y38-T107 HydrophobicContact CD1-CG2 4.4Å; Y38-T107 WeakPolarHBondContact O-CG2 3.4Å; L40-T107 HydrophobicContact CD2-CG2 4.27Å; L101-T107 HydrophobicContact CB-CG2 4.04Å; E102-T107 WeakPolarHBondContact CG-OG1 3.43Å; E102-T107 PolarHBondContact N-OG1 3.29Å
108S80.1Confident96Very high180 Ų18070.3 Ų70.3100%1.25941%0.411SS*.  trans-87.10177-57.30000112.8

Retrieved 108 of 108 residues in 60.4 ms (Link to these results)

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