X6RIL1_HUMAN Loading...

Mitochondrial amidoxime reducing component 1

AlphaFold DB , UniProt , Accession X6RIL1, Species HUMAN (Homo sapiens, Human), Gene MTARC1, Length 119 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
1R73.3Confident83.6Confident277 Ų277102.5 Ų102.5100%1.04548%0.475SS*.  0137.70-72.5-177.7178.9-162.4-0.7107.1
2P77.8Confident84.1Confident78 Ų7894.9 Ų94.951%0.50644%0.44SS..  trans-59.1138.4175.523.5-30.9000110.3I18P2-I18 CarbonylContact C-O 3.46Å; P2-I18 VanDerWaalsContact CA-O 3.32Å; P2-I18 WeakPolarHBondContact CA-O 3.18Å
3R86.1Confident84.5Confident105 Ų10598.6 Ų98.640%0.39645%0.448SS..BIsolated β-bridgetrans-85.2157.7174-61.3-169.6-71.4171.5-8.7109.6I18 S21R3-I18 HydrophobicContact CB-CD1 4.36Å; R3-I18 HydrophobicContact CB-CG1 3.89Å; R3-I18 PolarHBondContact N-O 2.93Å; R3-I18 PolarHBondContact O-N 3.22Å; R3-S21 PolarHBondContact NH2-O 2.74Å
4R87.5Confident84.9Confident128 Ų12898.8 Ų98.848%0.48346%0.462SS..  trans-112.4108.4-178.8-58.4-168.3-175-174.9-5.3109.4H6 Q7R4-H6 VanDerWaalsContact CD-CE1 3.41Å; R4-H6 WeakPolarHBondContact CD-CE1 3.09Å; R4-H6 PolarHBondContact O-N 2.71Å; R4-H6 VanDerWaalsContact O-N 3.17Å; R4-Q7 HydrophobicContact CB-CG 4.05Å; R4-Q7 WeakPolarHBondContact O-CB 3.33Å; R4-Q7 PolarHBondContact O-N 2.84Å
5P85.2Confident85.5Confident0 Ų0102.1 Ų102.10%048%0.475CS..G310 helixtrans-54.6-32.1-178.4-29.436.5000114.7Q7 I8 A9 F12 D16 I18 T23P5-Q7 PolarHBondContact O-N 3.48Å; P5-Q7 VanDerWaalsContact O-N 3.09Å; P5-I8 WeakPolarHBondContact O-CA 3.29Å; P5-I8 WeakPolarHBondContact O-CB 3.48Å; P5-I8 PolarHBondContact O-N 2.9Å; P5-A9 PolarHBondContact O-N 3.21Å; P5-A9 VanDerWaalsContact O-N 3.09Å; P5-F12 HydrophobicContact CB-CB 3.78Å; P5-F12 HydrophobicContact CB-CD1 3.61Å; P5-F12 HydrophobicContact CB-CD2 3.6Å; P5-F12 HydrophobicContact CB-CE1 4.04Å; P5-F12 HydrophobicContact CB-CE2 4.05Å; P5-F12 HydrophobicContact CB-CG 3.37Å; P5-F12 HydrophobicContact CB-CZ 4.25Å; P5-F12 HydrophobicContact CG-CD1 4.4Å; P5-D16 WeakPolarHBondContact CD-O 3.33Å; P5-D16 HydrophobicContact CG-CB 4.46Å; P5-I18 HydrophobicContact CG-CB 4.36Å; P5-I18 HydrophobicContact CG-CD1 4.05Å; P5-I18 HydrophobicContact CG-CG1 4.02Å; P5-I18 HydrophobicContact CG-CG2 3.64Å; P5-T23 VanDerWaalsContact CB-O 3.3Å; P5-T23 WeakPolarHBondContact CB-O 3.31Å; P5-T23 WeakPolarHBondContact CG-O 3.3Å
6H87.1Confident85.9Confident41 Ų4197.4 Ų97.419%0.1945%0.454CS..G310 helixtrans-63.6-15.5177.872.1-101.2000113.8R4 I8 A9 F12 P14R4-H6 VanDerWaalsContact CD-CE1 3.41Å; R4-H6 WeakPolarHBondContact CD-CE1 3.09Å; R4-H6 PolarHBondContact O-N 2.71Å; R4-H6 VanDerWaalsContact O-N 3.17Å; H6-I8 VanDerWaalsContact C-N 3.29Å; H6-A9 WeakPolarHBondContact CA-O 3.4Å; H6-F12 HydrophobicContact CB-CB 4.08Å; H6-F12 WeakPolarHBondContact CB-O 3.27Å; H6-P14 PolarHBondContact CE1-O 2.87Å; H6-P14 VanDerWaalsContact CE1-O 3.22Å; H6-P14 WeakPolarHBondContact ND1-CA 3.43Å; H6-P14 PolarHBondContact ND1-O 3.16Å
7Q84.6Confident86.3Confident145 Ų14599.1 Ų99.168%0.67846%0.462SS*.G310 helixtrans-82.7-10.5172.5-58.5-178.8-5500112.4R4 P5R4-Q7 HydrophobicContact CB-CG 4.05Å; R4-Q7 WeakPolarHBondContact O-CB 3.33Å; R4-Q7 PolarHBondContact O-N 2.84Å; P5-Q7 PolarHBondContact O-N 3.48Å; P5-Q7 VanDerWaalsContact O-N 3.09Å
8I83.2Confident86.7Confident90 Ų9094 Ų9446%0.46244%0.438SS..THydrogen-bonded Turntrans-98.1-45.5176.5-55.3170.6000109.7P5 H6 D22 T23P5-I8 WeakPolarHBondContact O-CA 3.29Å; P5-I8 WeakPolarHBondContact O-CB 3.48Å; P5-I8 PolarHBondContact O-N 2.9Å; H6-I8 VanDerWaalsContact C-N 3.29Å; I8-D22 WeakPolarHBondContact CD1-O 3.2Å; I8-T23 HydrophobicContact CB-CG2 4.26Å; I8-T23 HydrophobicContact CD1-CG2 4.28Å; I8-T23 HydrophobicContact CG2-CG2 3.84Å
9A82.7Confident86.9Confident23 Ų2392 Ų9219%0.1944%0.44CS..  trans-144.6135.2175.200000110.9P5 H6 L11 F12 M81P5-A9 PolarHBondContact O-N 3.21Å; P5-A9 VanDerWaalsContact O-N 3.09Å; H6-A9 WeakPolarHBondContact CA-O 3.4Å; A9-L11 PolarHBondContact O-N 3.29Å; A9-F12 HydrophobicContact CB-CD2 4.18Å; A9-F12 HydrophobicContact CB-CE2 4.21Å; A9-F12 WeakPolarHBondContact O-CD2 3.41Å; A9-F12 PolarHBondContact O-N 3.23Å; A9-M81 HydrophobicContact CB-SD 4.5Å
10D85.7Confident87.1Confident161 Ų16198 Ų9886%0.86146%0.459SS*.THydrogen-bonded Turntrans-68-5.3-176.6-67.2-25.1000114F12D10-F12 PolarHBondContact O-N 3.1Å
11L86.5Confident87.2Confident80 Ų8096 Ų9642%0.41946%0.456SS..THydrogen-bonded Turntrans-68.9-21.1175.9-59.6167.6000112.9A9 V80 M81 H118A9-L11 PolarHBondContact O-N 3.29Å; L11-V80 HydrophobicContact CB-CG1 3.47Å; L11-V80 VanDerWaalsContact CB-CG1 3.47Å; L11-V80 HydrophobicContact CD1-CG1 4.47Å; L11-M81 HydrophobicContact CD1-CB 3.92Å; L11-H118 WeakPolarHBondContact CD1-O 3.23Å
12F89.1Confident87.9Confident11 Ų1188.5 Ų88.55%0.04844%0.437CS..SBendtrans-87.6150.6178.3-65-85.3000112.2P5 H6 A9 D10 T23 V80 M81P5-F12 HydrophobicContact CB-CB 3.78Å; P5-F12 HydrophobicContact CB-CD1 3.61Å; P5-F12 HydrophobicContact CB-CD2 3.6Å; P5-F12 HydrophobicContact CB-CE1 4.04Å; P5-F12 HydrophobicContact CB-CE2 4.05Å; P5-F12 HydrophobicContact CB-CG 3.37Å; P5-F12 HydrophobicContact CB-CZ 4.25Å; P5-F12 HydrophobicContact CG-CD1 4.4Å; H6-F12 HydrophobicContact CB-CB 4.08Å; H6-F12 WeakPolarHBondContact CB-O 3.27Å; A9-F12 HydrophobicContact CB-CD2 4.18Å; A9-F12 HydrophobicContact CB-CE2 4.21Å; A9-F12 WeakPolarHBondContact O-CD2 3.41Å; A9-F12 PolarHBondContact O-N 3.23Å; D10-F12 PolarHBondContact O-N 3.1Å; F12-T23 HydrophobicContact CE2-CG2 3.7Å; F12-T23 HydrophobicContact CZ-CG2 3.97Å; F12-V80 HydrophobicContact CD1-CG1 3.96Å; F12-V80 HydrophobicContact CD1-CG2 4.2Å; F12-V80 HydrophobicContact CD2-CG1 4.13Å; F12-V80 HydrophobicContact CE1-CB 4.12Å; F12-V80 HydrophobicContact CE1-CG1 3.76Å; F12-V80 HydrophobicContact CE1-CG2 3.99Å; F12-V80 HydrophobicContact CE2-CG1 3.92Å; F12-V80 HydrophobicContact CG-CG1 4.14Å; F12-V80 HydrophobicContact CZ-CB 4.3Å; F12-V80 HydrophobicContact CZ-CG1 3.73Å; F12-M81 HydrophobicContact CE2-SD 4.39Å
13R90.3Very high88.3Confident143 Ų14386.7 Ų86.754%0.5442%0.424SS..  trans-75.4150178.1-55.4172.4-60.9-167.1-1.5110.3K15 D16R13-K15 HydrophobicContact CB-CG 4.19Å; R13-K15 PolarHBondContact O-N 2.79Å; R13-D16 WeakPolarHBondContact CB-OD2 3.26Å; R13-D16 IonicContact CZ-OD1 3.27Å; R13-D16 PolarHBondContact N-OD2 2.65Å; R13-D16 IonicContact NE-OD1 3.17Å; R13-D16 PolarHBondContact NE-OD1 3.12Å; R13-D16 IonicContact NE-OD2 2.87Å; R13-D16 PolarHBondContact NE-OD2 3.37Å; R13-D16 IonicContact NH2-OD1 3.51Å; R13-D16 PolarHBondContact NH2-OD1 2.84Å; R13-D16 WeakPolarHBondContact O-CB 3.3Å; R13-D16 PolarHBondContact O-N 3.3Å
14P90.3Very high88.5Confident101 Ų10183.7 Ų83.766%0.65642%0.419SS*.THydrogen-bonded Turntrans-54.9-28.9177.5-30.636.9000115.1H6H6-P14 PolarHBondContact CE1-O 2.87Å; H6-P14 VanDerWaalsContact CE1-O 3.22Å; H6-P14 WeakPolarHBondContact ND1-CA 3.43Å; H6-P14 PolarHBondContact ND1-O 3.16Å
15K92.7Very high88.7Confident149 Ų14980.1 Ų80.165%0.64841%0.413SS*.THydrogen-bonded Turntrans-85.1-10.9-179.767177.5-179.4178.40114.4R13R13-K15 HydrophobicContact CB-CG 4.19Å; R13-K15 PolarHBondContact O-N 2.79Å
16D92.3Very high89.2Confident27 Ų2785.4 Ų85.414%0.14444%0.436CS..  trans-68.8140.4178.9-62.7-26.6000109.6P5 R13P5-D16 WeakPolarHBondContact CD-O 3.33Å; P5-D16 HydrophobicContact CG-CB 4.46Å; R13-D16 WeakPolarHBondContact CB-OD2 3.26Å; R13-D16 IonicContact CZ-OD1 3.27Å; R13-D16 PolarHBondContact N-OD2 2.65Å; R13-D16 IonicContact NE-OD1 3.17Å; R13-D16 PolarHBondContact NE-OD1 3.12Å; R13-D16 IonicContact NE-OD2 2.87Å; R13-D16 PolarHBondContact NE-OD2 3.37Å; R13-D16 IonicContact NH2-OD1 3.51Å; R13-D16 PolarHBondContact NH2-OD1 2.84Å; R13-D16 WeakPolarHBondContact O-CB 3.3Å; R13-D16 PolarHBondContact O-N 3.3Å
17Q92.8Very high89.7Confident125 Ų12585.3 Ų85.358%0.58444%0.437SS*.  trans-137.9141.2-175-66.6-176.2-3.300110.3
18I92.9Very high90.3Very high8 Ų880.4 Ų80.44%0.04142%0.415CS..BIsolated β-bridgetrans-129.4148171.662.1179.7000109.1P2 R3 P5 S21 P25P2-I18 CarbonylContact C-O 3.46Å; P2-I18 VanDerWaalsContact CA-O 3.32Å; P2-I18 WeakPolarHBondContact CA-O 3.18Å; R3-I18 HydrophobicContact CB-CD1 4.36Å; R3-I18 HydrophobicContact CB-CG1 3.89Å; R3-I18 PolarHBondContact N-O 2.93Å; R3-I18 PolarHBondContact O-N 3.22Å; P5-I18 HydrophobicContact CG-CB 4.36Å; P5-I18 HydrophobicContact CG-CD1 4.05Å; P5-I18 HydrophobicContact CG-CG1 4.02Å; P5-I18 HydrophobicContact CG-CG2 3.64Å; I18-S21 WeakPolarHBondContact CD1-O 3.44Å; I18-P25 HydrophobicContact CG2-CB 4.24Å
19A91.8Very high91Very high56 Ų5677.3 Ų77.346%0.46340%0.399SS..SBendtrans-83.5-72175.500000110.6
20Y90.4Very high91.7Very high212 Ų21276.2 Ų76.283%0.83139%0.39SS*.SBendtrans-129.4-4.7-173.9-51.2-69.7000113.7
21S89.6Confident92.3Very high55 Ų5573.8 Ų73.839%0.38537%0.373SS..SBendtrans-58.8152.9170.7-49.20000110.6R3 I18 S24R3-S21 PolarHBondContact NH2-O 2.74Å; I18-S21 WeakPolarHBondContact CD1-O 3.44Å; S21-S24 WeakPolarHBondContact CB-O 3.49Å
22D86.7Confident92.9Very high121 Ų12171 Ų7165%0.64736%0.362SS*.SBendtrans-64.9-59.8-172.2-158.39000112.4I8I8-D22 WeakPolarHBondContact CD1-O 3.2Å
23T87.9Confident93.3Very high39 Ų3970.8 Ų70.824%0.23936%0.361CS..SBendtrans-132-50.6-175.6-46.80000112.8P5 I8 F12P5-T23 VanDerWaalsContact CB-O 3.3Å; P5-T23 WeakPolarHBondContact CB-O 3.31Å; P5-T23 WeakPolarHBondContact CG-O 3.3Å; I8-T23 HydrophobicContact CB-CG2 4.26Å; I8-T23 HydrophobicContact CD1-CG2 4.28Å; I8-T23 HydrophobicContact CG2-CG2 3.84Å; F12-T23 HydrophobicContact CE2-CG2 3.7Å; F12-T23 HydrophobicContact CZ-CG2 3.97Å
24S90.6Very high93.6Very high43 Ų4365.1 Ų65.130%0.30134%0.342SS..  trans-104.9150.8-174.9-179.90000112.4S21 F26S21-S24 WeakPolarHBondContact CB-O 3.49Å; S24-F26 VanDerWaalsContact C-N 3.31Å; S24-F26 WeakPolarHBondContact CB-O 3.23Å; S24-F26 PolarHBondContact OG-N 3.39Å; S24-F26 PolarHBondContact OG-O 2.82Å
25P91.5Very high94Very high53 Ų5363.1 Ų63.134%0.34433%0.334SS..SBendtrans-65.9-30.9169.926.6-35.5000113.4I18I18-P25 HydrophobicContact CG2-CB 4.24Å
26F95.3Very high94.2Very high110 Ų11058.1 Ų58.148%0.48231%0.314SS..  trans-133.2143.3-178.4-61.9-76.4000111.4S24 N53 L77S24-F26 VanDerWaalsContact C-N 3.31Å; S24-F26 WeakPolarHBondContact CB-O 3.23Å; S24-F26 PolarHBondContact OG-N 3.39Å; S24-F26 PolarHBondContact OG-O 2.82Å; F26-N53 WeakPolarHBondContact CA-OD1 3.48Å; F26-N53 HydrophobicContact CD1-CB 4.17Å; F26-L77 HydrophobicContact CD2-CD2 4.2Å; F26-L77 HydrophobicContact CE2-CD2 4.36Å
27L96.6Very high94.4Very high40 Ų4057.2 Ų57.221%0.20931%0.309CS..  trans-120.3127.6167.1177.963.8000109.1F50 P52 N53 I54 C83L27-F50 WeakPolarHBondContact CD2-O 3.41Å; L27-P52 HydrophobicContact CG-CB 4.34Å; L27-N53 PolarHBondContact N-OD1 3.09Å; L27-N53 PolarHBondContact O-N 2.74Å; L27-I54 PolarHBondContact O-N 3.18Å; L27-C83 HydrophobicContact CD1-CB 3.47Å; L27-C83 VanDerWaalsContact CD1-CB 3.47Å
28I97.2Very high94.7Very high41 Ų4152.5 Ų52.521%0.2129%0.288CS..EExtended strand (participates in β ladder)trans-107.2144174.9-58.3-179000108.2I54 I56 W67 L70 L77I28-I54 WeakPolarHBondContact CA-O 3.26Å; I28-I54 HydrophobicContact CG1-CB 4.32Å; I28-I56 HydrophobicContact CG2-CD1 3.82Å; I28-I56 HydrophobicContact CG2-CG1 4.26Å; I28-W67 HydrophobicContact CG2-CZ3 4.48Å; I28-L70 HydrophobicContact CD1-CD1 3.56Å; I28-L77 HydrophobicContact CD1-CD1 4.04Å
29L97.8Very high94.9Very high26 Ų2656 Ų5614%0.13631%0.313CS..EExtended strand (participates in β ladder)trans-142.7138.2173.8177.465.9000108.7A47 F50 P52 I54 V55 I56L29-A47 HydrophobicContact CD2-CB 4.46Å; L29-F50 HydrophobicContact CD2-CB 4.03Å; L29-F50 HydrophobicContact CD2-CD2 4.16Å; L29-F50 HydrophobicContact CD2-CG 4.25Å; L29-P52 HydrophobicContact CB-CB 3.86Å; L29-P52 HydrophobicContact CB-CG 4.18Å; L29-P52 HydrophobicContact CD2-CG 4.24Å; L29-I54 PolarHBondContact N-O 2.75Å; L29-I54 VanDerWaalsContact N-O 3.11Å; L29-V55 VanDerWaalsContact O-CA 3.24Å; L29-V55 WeakPolarHBondContact O-CA 3.45Å; L29-I56 PolarHBondContact O-N 3.06Å
30S98.2Very high95Very high0 Ų056.5 Ų56.50%030%0.303CS..EExtended strand (participates in β ladder)trans-88.3149.9171.872.30000113A32 S33 L34 I56 C59 E64S30-A32 PolarHBondContact O-N 2.84Å; S30-S33 PolarHBondContact O-N 2.7Å; S30-S33 WeakPolarHBondContact OG-CB 3.44Å; S30-S33 PolarHBondContact OG-N 3.2Å; S30-S33 PolarHBondContact OG-OG 3.41Å; S30-L34 PolarHBondContact O-N 3.22Å; S30-L34 VanDerWaalsContact O-N 3.16Å; S30-I56 CarbonylContact C-O 3.51Å; S30-I56 VanDerWaalsContact CA-O 3.26Å; S30-I56 WeakPolarHBondContact CA-O 3.43Å; S30-C59 WeakPolarHBondContact CB-SG 3.37Å; S30-E64 WeakPolarHBondContact CB-OE2 3.24Å; S30-E64 PolarHBondContact N-OE1 3Å; S30-E64 VanDerWaalsContact OG-CD 3.31Å; S30-E64 PolarHBondContact OG-OE1 2.95Å; S30-E64 PolarHBondContact OG-OE2 3.42Å
31E98.6Very high95.3Very high110 Ų11046.8 Ų46.851%0.51427%0.266SS..Hα-helixtrans-62-33.7171.1-66.7-168.9161.400111.5L34 A35 V55 I56 S57E31-L34 PolarHBondContact O-N 2.67Å; E31-A35 VanDerWaalsContact O-CB 3.29Å; E31-A35 WeakPolarHBondContact O-CB 3.44Å; E31-A35 PolarHBondContact O-N 3.22Å; E31-V55 HydrophobicContact CG-CG1 3.6Å; E31-I56 PolarHBondContact N-O 3.07Å; E31-S57 VanDerWaalsContact CD-CB 3.5Å; E31-S57 WeakPolarHBondContact OE2-CB 3.38Å
32A98.2Very high95.5Very high21 Ų2153.7 Ų53.717%0.17429%0.292CS..Hα-helixtrans-64.2-47177.700000111.6S30 L34 A35 D36 C59 V61S30-A32 PolarHBondContact O-N 2.84Å; A32-L34 VanDerWaalsContact C-N 3.34Å; A32-L34 PolarHBondContact O-N 3.06Å; A32-A35 PolarHBondContact O-N 3.03Å; A32-D36 WeakPolarHBondContact O-CB 3.01Å; A32-D36 PolarHBondContact O-N 2.73Å; A32-C59 VanDerWaalsContact CB-O 3.3Å; A32-C59 WeakPolarHBondContact CB-O 3.4Å; A32-V61 HydrophobicContact CB-CG2 4.29Å
33S97.3Very high95.8Very high6 Ų654.7 Ų54.74%0.04229%0.29CS..Hα-helixtrans-59.7-42.8173.7-630000112.3S30 D36 L37 Y62 E64S30-S33 PolarHBondContact O-N 2.7Å; S30-S33 WeakPolarHBondContact OG-CB 3.44Å; S30-S33 PolarHBondContact OG-N 3.2Å; S30-S33 PolarHBondContact OG-OG 3.41Å; S33-D36 PolarHBondContact O-N 2.56Å; S33-L37 WeakPolarHBondContact O-CB 3.39Å; S33-L37 PolarHBondContact O-N 2.99Å; S33-Y62 VanDerWaalsContact OG-CA 3.3Å; S33-Y62 WeakPolarHBondContact OG-CA 3.42Å; S33-Y62 VanDerWaalsContact OG-CD1 3.31Å; S33-Y62 WeakPolarHBondContact OG-CD1 3.49Å; S33-Y62 PolarHBondContact OG-N 2.77Å; S33-E64 VanDerWaalsContact CB-OE1 3.23Å; S33-E64 WeakPolarHBondContact CB-OE1 3.37Å; S33-E64 PolarHBondContact OG-OE1 3.44Å; S33-E64 PolarHBondContact OG-OE2 3.45Å
34L97.8Very high96.2Very high25 Ų2558.5 Ų58.513%0.13130%0.304CS..Hα-helixtrans-65.6-40.6177.1-179.662.6000111.9S30 E31 A32 N38 V45 A47 F50S30-L34 PolarHBondContact O-N 3.22Å; S30-L34 VanDerWaalsContact O-N 3.16Å; E31-L34 PolarHBondContact O-N 2.67Å; A32-L34 VanDerWaalsContact C-N 3.34Å; A32-L34 PolarHBondContact O-N 3.06Å; L34-N38 VanDerWaalsContact O-CB 3.27Å; L34-N38 WeakPolarHBondContact O-CB 3.25Å; L34-N38 PolarHBondContact O-N 3.48Å; L34-N38 PolarHBondContact O-ND2 3.44Å; L34-N38 VanDerWaalsContact O-ND2 3.16Å; L34-V45 HydrophobicContact CD1-CG2 4.16Å; L34-A47 HydrophobicContact CD2-CB 3.93Å; L34-F50 HydrophobicContact CD1-CD2 4.09Å; L34-F50 HydrophobicContact CD1-CE2 3.76Å
35A98.1Very high96.5Very high59 Ų5957.3 Ų57.349%0.48830%0.295SS..Hα-helixtrans-65.4-43.3177.700000111.5E31 A32 N38 S39E31-A35 VanDerWaalsContact O-CB 3.29Å; E31-A35 WeakPolarHBondContact O-CB 3.44Å; E31-A35 PolarHBondContact O-N 3.22Å; A32-A35 PolarHBondContact O-N 3.03Å; A35-N38 CarbonylContact O-C 3.56Å; A35-N38 PolarHBondContact O-N 3.26Å; A35-S39 PolarHBondContact O-N 2.74Å
36D97.4Very high96.8Very high44 Ų4460.1 Ų60.124%0.23530%0.301CS..Hα-helixtrans-63.7-45176.8-179.564000112.1A32 S33 N38 S39 R40 V61 Y62A32-D36 WeakPolarHBondContact O-CB 3.01Å; A32-D36 PolarHBondContact O-N 2.73Å; S33-D36 PolarHBondContact O-N 2.56Å; D36-N38 VanDerWaalsContact C-N 3.33Å; D36-N38 PolarHBondContact O-N 2.77Å; D36-S39 WeakPolarHBondContact O-CB 3.42Å; D36-S39 PolarHBondContact O-N 3.46Å; D36-S39 PolarHBondContact O-OG 3.12Å; D36-R40 PolarHBondContact O-NE 3.03Å; D36-R40 IonicContact OD2-CZ 2.75Å; D36-R40 IonicContact OD2-NE 3.11Å; D36-R40 IonicContact OD2-NH1 2.77Å; D36-R40 PolarHBondContact OD2-NH1 3.1Å; D36-R40 IonicContact OD2-NH2 3.04Å; D36-R40 PolarHBondContact OD2-NH2 2.99Å; D36-V61 HydrophobicContact CB-CB 4.44Å; D36-V61 HydrophobicContact CB-CG1 3.34Å; D36-V61 HydrophobicContact CB-CG2 4.16Å; D36-Y62 PolarHBondContact OD2-OH 3.24Å
37L96.4Very high96.9Very high8 Ų856 Ų564%0.04229%0.288CS..Hα-helixtrans-56.4-48.9170.4177.161.6000111.3S33 S39 R40 L41 V45 F50 P103 T106 L107S33-L37 WeakPolarHBondContact O-CB 3.39Å; S33-L37 PolarHBondContact O-N 2.99Å; L37-S39 VanDerWaalsContact C-N 3.26Å; L37-S39 PolarHBondContact O-N 3.36Å; L37-R40 VanDerWaalsContact CA-NH2 3.3Å; L37-R40 PolarHBondContact O-N 2.86Å; L37-R40 VanDerWaalsContact O-N 3.1Å; L37-L41 HydrophobicContact CD1-CD1 4.13Å; L37-L41 HydrophobicContact CD1-CG 4.29Å; L37-L41 HydrophobicContact CD2-CD1 4.38Å; L37-L41 HydrophobicContact CG-CD1 3.83Å; L37-L41 HydrophobicContact CG-CG 4.41Å; L37-L41 WeakPolarHBondContact O-CG 3.35Å; L37-L41 PolarHBondContact O-N 2.74Å; L37-V45 HydrophobicContact CD2-CG2 4.14Å; L37-F50 HydrophobicContact CD2-CE1 4.16Å; L37-F50 HydrophobicContact CD2-CE2 3.95Å; L37-F50 HydrophobicContact CD2-CZ 3.34Å; L37-P103 HydrophobicContact CD2-CB 4.43Å; L37-T106 HydrophobicContact CD1-CG2 3.79Å; L37-L107 HydrophobicContact CD1-CD2 4.02Å; L37-L107 HydrophobicContact CD1-CG 4.08Å; L37-L107 HydrophobicContact CD2-CD1 4.4Å; L37-L107 HydrophobicContact CD2-CD2 4.06Å; L37-L107 HydrophobicContact CD2-CG 4.3Å
38N97.8Very high97Very high25 Ų2558 Ų5813%0.13430%0.302CS..Hα-helixtrans-61.2-33.4179.2-87.2-40.3000112.7L34 A35 D36 R40 L41 K44 V45L34-N38 VanDerWaalsContact O-CB 3.27Å; L34-N38 WeakPolarHBondContact O-CB 3.25Å; L34-N38 PolarHBondContact O-N 3.48Å; L34-N38 PolarHBondContact O-ND2 3.44Å; L34-N38 VanDerWaalsContact O-ND2 3.16Å; A35-N38 CarbonylContact O-C 3.56Å; A35-N38 PolarHBondContact O-N 3.26Å; D36-N38 VanDerWaalsContact C-N 3.33Å; D36-N38 PolarHBondContact O-N 2.77Å; N38-R40 PolarHBondContact O-N 3.22Å; N38-R40 VanDerWaalsContact O-N 3.12Å; N38-L41 PolarHBondContact O-N 3.11Å; N38-K44 HydrophobicContact CB-CD 4.04Å; N38-K44 WeakPolarHBondContact O-CD 3.28Å; N38-K44 WeakPolarHBondContact O-CE 3.36Å; N38-K44 PolarHBondContact O-NZ 2.97Å; N38-K44 VanDerWaalsContact OD1-CA 3.23Å; N38-K44 WeakPolarHBondContact OD1-CA 3.32Å; N38-K44 WeakPolarHBondContact OD1-CB 3.22Å; N38-V45 PolarHBondContact ND2-O 2.83Å; N38-V45 PolarHBondContact OD1-N 3.04Å; N38-V45 PolarHBondContact OD1-O 3.16Å
39S97.2Very high97Very high82 Ų8256.8 Ų56.857%0.57330%0.295SS*.Hα-helixtrans-59.1-25.5177.681.30000113A35 D36 L37A35-S39 PolarHBondContact O-N 2.74Å; D36-S39 WeakPolarHBondContact O-CB 3.42Å; D36-S39 PolarHBondContact O-N 3.46Å; D36-S39 PolarHBondContact O-OG 3.12Å; L37-S39 VanDerWaalsContact C-N 3.26Å; L37-S39 PolarHBondContact O-N 3.36Å
40R95.6Very high96.9Very high67 Ų6756.1 Ų56.125%0.25329%0.291SS..Hα-helixtrans-101.4-6.8-176-63.4167.8-68.3174.85.3114.1D36 L37 N38 Y62 T106 E110D36-R40 PolarHBondContact O-NE 3.03Å; D36-R40 IonicContact OD2-CZ 2.75Å; D36-R40 IonicContact OD2-NE 3.11Å; D36-R40 IonicContact OD2-NH1 2.77Å; D36-R40 PolarHBondContact OD2-NH1 3.1Å; D36-R40 IonicContact OD2-NH2 3.04Å; D36-R40 PolarHBondContact OD2-NH2 2.99Å; L37-R40 VanDerWaalsContact CA-NH2 3.3Å; L37-R40 PolarHBondContact O-N 2.86Å; L37-R40 VanDerWaalsContact O-N 3.1Å; N38-R40 PolarHBondContact O-N 3.22Å; N38-R40 VanDerWaalsContact O-N 3.12Å; R40-Y62 PolarHBondContact NH2-OH 3.25Å; R40-T106 HydrophobicContact CB-CG2 4.22Å; R40-E110 IonicContact NH1-OE1 3.48Å; R40-E110 PolarHBondContact NH1-OE1 3.23Å; R40-E110 VanDerWaalsContact NH1-OE1 3.11Å; R40-E110 IonicContact NH1-OE2 3.9Å; R40-E110 PolarHBondContact NH1-OE2 2.84Å
41L95.3Very high96.9Very high8 Ų864.8 Ų64.84%0.04232%0.324CS..  trans-97.1140.4179.7-68.2173000111.7L37 N38 K44 V45 E102 P103 T106L37-L41 HydrophobicContact CD1-CD1 4.13Å; L37-L41 HydrophobicContact CD1-CG 4.29Å; L37-L41 HydrophobicContact CD2-CD1 4.38Å; L37-L41 HydrophobicContact CG-CD1 3.83Å; L37-L41 HydrophobicContact CG-CG 4.41Å; L37-L41 WeakPolarHBondContact O-CG 3.35Å; L37-L41 PolarHBondContact O-N 2.74Å; N38-L41 PolarHBondContact O-N 3.11Å; L41-K44 PolarHBondContact O-NZ 3.48Å; L41-V45 HydrophobicContact CD1-CG1 4.14Å; L41-V45 HydrophobicContact CD1-CG2 3.71Å; L41-E102 WeakPolarHBondContact CD2-OE2 3.35Å; L41-P103 HydrophobicContact CD1-CB 3.86Å; L41-P103 HydrophobicContact CD2-CB 4.15Å; L41-T106 HydrophobicContact CD2-CG2 4.07Å; L41-T106 WeakPolarHBondContact CD2-OG1 3.34Å
42E94.3Very high96.8Very high200 Ų20060.8 Ų60.894%0.93531%0.308SS*.SBendtrans-68.2-55.5168.5-174.3-178.2177.600110.4
43K94.1Very high96.8Very high141 Ų14164.6 Ų64.661%0.61333%0.325SS*.SBendtrans-92.2113.9171.7-174.1178.7176.8-174.70109.9D92K43-D92 IonicContact NZ-OD2 3.52Å; K43-D92 PolarHBondContact NZ-OD2 3.36Å
44K96.1Very high96.8Very high120 Ų12066.6 Ų66.652%0.52234%0.335SS..  trans-66.8146179-49.8-50.5-175.3-167.30111.3N38 L41N38-K44 HydrophobicContact CB-CD 4.04Å; N38-K44 WeakPolarHBondContact O-CD 3.28Å; N38-K44 WeakPolarHBondContact O-CE 3.36Å; N38-K44 PolarHBondContact O-NZ 2.97Å; N38-K44 VanDerWaalsContact OD1-CA 3.23Å; N38-K44 WeakPolarHBondContact OD1-CA 3.32Å; N38-K44 WeakPolarHBondContact OD1-CB 3.22Å; L41-K44 PolarHBondContact O-NZ 3.48Å
45V97Very high96.9Very high18 Ų1868.3 Ų68.311%0.10935%0.347CS..  trans-112.4157.2176.8-65.80000110.6L34 L37 N38 L41 N49 F50 P103L34-V45 HydrophobicContact CD1-CG2 4.16Å; L37-V45 HydrophobicContact CD2-CG2 4.14Å; N38-V45 PolarHBondContact ND2-O 2.83Å; N38-V45 PolarHBondContact OD1-N 3.04Å; N38-V45 PolarHBondContact OD1-O 3.16Å; L41-V45 HydrophobicContact CD1-CG1 4.14Å; L41-V45 HydrophobicContact CD1-CG2 3.71Å; V45-N49 HydrophobicContact CB-CB 4.28Å; V45-F50 HydrophobicContact CB-CE2 4.35Å; V45-F50 HydrophobicContact CG2-CE2 3.66Å; V45-F50 HydrophobicContact CG2-CZ 4Å; V45-P103 HydrophobicContact CG1-CB 4.17Å; V45-P103 HydrophobicContact CG1-CG 4.07Å
46K97.5Very high96.9Very high112 Ų11267.3 Ų67.349%0.48733%0.333SS..  trans-103164.3177.2-63.7171.3-174.9166.80109.3T48 N49 D94K46-T48 WeakPolarHBondContact CB-OG1 3.39Å; K46-T48 PolarHBondContact O-N 3.2Å; K46-T48 VanDerWaalsContact O-N 3.1Å; K46-N49 PolarHBondContact N-OD1 2.94Å; K46-N49 WeakPolarHBondContact O-CB 3.29Å; K46-N49 PolarHBondContact O-N 2.79Å; K46-N49 PolarHBondContact O-OD1 3.09Å; K46-D94 IonicContact NZ-OD1 3.8Å; K46-D94 IonicContact NZ-OD2 2.82Å; K46-D94 PolarHBondContact NZ-OD2 3.32Å
47A97.8Very high96.9Very high23 Ų2368.8 Ų68.819%0.1935%0.346CS..Hα-helixtrans-54-31.4171.400000112L29 L34 N49 F50 R51 P52 V55L29-A47 HydrophobicContact CD2-CB 4.46Å; L34-A47 HydrophobicContact CD2-CB 3.93Å; A47-N49 PolarHBondContact O-N 3.02Å; A47-F50 WeakPolarHBondContact O-CA 3.49Å; A47-F50 WeakPolarHBondContact O-CB 3.38Å; A47-F50 PolarHBondContact O-N 3.24Å; A47-R51 PolarHBondContact O-N 3.17Å; A47-R51 VanDerWaalsContact O-N 3.12Å; A47-P52 HydrophobicContact CB-CG 4.19Å; A47-P52 WeakPolarHBondContact O-CD 3.48Å; A47-V55 HydrophobicContact CB-CG2 4.08Å
48T97.4Very high97Very high83 Ų8372.7 Ų72.751%0.50939%0.389SS..Hα-helixtrans-61.4-25.5178.150.10000114.1K46 F50 R51K46-T48 WeakPolarHBondContact CB-OG1 3.39Å; K46-T48 PolarHBondContact O-N 3.2Å; K46-T48 VanDerWaalsContact O-N 3.1Å; T48-F50 PolarHBondContact O-N 3.35Å; T48-R51 WeakPolarHBondContact O-CG 3.36Å; T48-R51 PolarHBondContact O-N 3.29Å
49N97.2Very high97Very high14 Ų1473 Ų738%0.07539%0.392CS..Hα-helixtrans-63.2-29.6170.1-68.183.3000111.9V45 K46 A47 T89 V91V45-N49 HydrophobicContact CB-CB 4.28Å; K46-N49 PolarHBondContact N-OD1 2.94Å; K46-N49 WeakPolarHBondContact O-CB 3.29Å; K46-N49 PolarHBondContact O-N 2.79Å; K46-N49 PolarHBondContact O-OD1 3.09Å; A47-N49 PolarHBondContact O-N 3.02Å; N49-T89 PolarHBondContact ND2-O 3.38Å; N49-V91 PolarHBondContact ND2-O 2.96Å
50F96.8Very high97Very high12 Ų1275.7 Ų75.75%0.05340%0.4CS..Hα-helixtrans-94.2-19.9-177.1-60-76.5000113.8L27 L29 L34 L37 V45 A47 T48 R85 T89 P103 L107L27-F50 WeakPolarHBondContact CD2-O 3.41Å; L29-F50 HydrophobicContact CD2-CB 4.03Å; L29-F50 HydrophobicContact CD2-CD2 4.16Å; L29-F50 HydrophobicContact CD2-CG 4.25Å; L34-F50 HydrophobicContact CD1-CD2 4.09Å; L34-F50 HydrophobicContact CD1-CE2 3.76Å; L37-F50 HydrophobicContact CD2-CE1 4.16Å; L37-F50 HydrophobicContact CD2-CE2 3.95Å; L37-F50 HydrophobicContact CD2-CZ 3.34Å; V45-F50 HydrophobicContact CB-CE2 4.35Å; V45-F50 HydrophobicContact CG2-CE2 3.66Å; V45-F50 HydrophobicContact CG2-CZ 4Å; A47-F50 WeakPolarHBondContact O-CA 3.49Å; A47-F50 WeakPolarHBondContact O-CB 3.38Å; A47-F50 PolarHBondContact O-N 3.24Å; T48-F50 PolarHBondContact O-N 3.35Å; F50-R85 VanDerWaalsContact CA-NH2 3.3Å; F50-R85 PolarHBondContact O-NH1 3.28Å; F50-R85 PolarHBondContact O-NH2 3.37Å; F50-T89 HydrophobicContact CD1-CG2 3.87Å; F50-T89 HydrophobicContact CE1-CG2 3.84Å; F50-P103 HydrophobicContact CE1-CG 4.41Å; F50-P103 HydrophobicContact CZ-CG 3.99Å; F50-L107 HydrophobicContact CE1-CD1 3.8Å; F50-L107 HydrophobicContact CZ-CD1 4.35Å
51R96.8Very high97Very high182 Ų18275.6 Ų75.669%0.68741%0.407SS*.  trans58.344.6179.4-53.116461.3116.7-0.6113.5A47 T48A47-R51 PolarHBondContact O-N 3.17Å; A47-R51 VanDerWaalsContact O-N 3.12Å; T48-R51 WeakPolarHBondContact O-CG 3.36Å; T48-R51 PolarHBondContact O-N 3.29Å
52P97.4Very high97Very high26 Ų2678.2 Ų78.217%0.16942%0.417CS..  trans-66.3153.6173.632.9-35.1000110.3L27 L29 A47 V55L27-P52 HydrophobicContact CG-CB 4.34Å; L29-P52 HydrophobicContact CB-CB 3.86Å; L29-P52 HydrophobicContact CB-CG 4.18Å; L29-P52 HydrophobicContact CD2-CG 4.24Å; A47-P52 HydrophobicContact CB-CG 4.19Å; A47-P52 WeakPolarHBondContact O-CD 3.48Å; P52-V55 HydrophobicContact CB-CG2 4.27Å; P52-V55 HydrophobicContact CG-CG2 3.59Å
53N97.7Very high97Very high102 Ų10269.5 Ų69.555%0.54538%0.379SS..SBendtrans-83.5-36167.3-60.9101.4000110.9F26 L27F26-N53 WeakPolarHBondContact CA-OD1 3.48Å; F26-N53 HydrophobicContact CD1-CB 4.17Å; L27-N53 PolarHBondContact N-OD1 3.09Å; L27-N53 PolarHBondContact O-N 2.74Å
54I98.1Very high97Very high47 Ų4763.8 Ų63.824%0.24135%0.354CS..EExtended strand (participates in β ladder)trans-129.5131.6-176.6-57.6170.8000108.4L27 I28 L29 I56 I72 L77L27-I54 PolarHBondContact O-N 3.18Å; I28-I54 WeakPolarHBondContact CA-O 3.26Å; I28-I54 HydrophobicContact CG1-CB 4.32Å; L29-I54 PolarHBondContact N-O 2.75Å; L29-I54 VanDerWaalsContact N-O 3.11Å; I54-I56 HydrophobicContact CG2-CD1 4.3Å; I54-I56 HydrophobicContact CG2-CG1 3.88Å; I54-I72 HydrophobicContact CD1-CD1 4.12Å; I54-I72 HydrophobicContact CG2-CD1 4.48Å; I54-L77 HydrophobicContact CD1-CD1 3.84Å
55V98.2Very high96.8Very high62 Ų6260.9 Ų60.938%0.37634%0.344SS..EExtended strand (participates in β ladder)trans-113.6127.5171.4-177.70000108.4L29 E31 A47 P52L29-V55 VanDerWaalsContact O-CA 3.24Å; L29-V55 WeakPolarHBondContact O-CA 3.45Å; E31-V55 HydrophobicContact CG-CG1 3.6Å; A47-V55 HydrophobicContact CB-CG2 4.08Å; P52-V55 HydrophobicContact CB-CG2 4.27Å; P52-V55 HydrophobicContact CG-CG2 3.59Å
56I98.1Very high96.6Very high38 Ų3863.9 Ų63.920%0.19537%0.366CS..EExtended strand (participates in β ladder)trans-113.3134.3-176.2-62179.8000109.8I28 L29 S30 E31 I54 W67I28-I56 HydrophobicContact CG2-CD1 3.82Å; I28-I56 HydrophobicContact CG2-CG1 4.26Å; L29-I56 PolarHBondContact O-N 3.06Å; S30-I56 CarbonylContact C-O 3.51Å; S30-I56 VanDerWaalsContact CA-O 3.26Å; S30-I56 WeakPolarHBondContact CA-O 3.43Å; E31-I56 PolarHBondContact N-O 3.07Å; I54-I56 HydrophobicContact CG2-CD1 4.3Å; I54-I56 HydrophobicContact CG2-CG1 3.88Å; I56-W67 HydrophobicContact CB-CH2 4.19Å; I56-W67 HydrophobicContact CB-CZ3 4.15Å; I56-W67 HydrophobicContact CD1-CE3 4.31Å; I56-W67 HydrophobicContact CD1-CH2 4.39Å; I56-W67 HydrophobicContact CD1-CZ3 3.67Å; I56-W67 HydrophobicContact CG1-CZ3 4.44Å; I56-W67 HydrophobicContact CG2-CH2 3.74Å; I56-W67 HydrophobicContact CG2-CZ3 4.09Å
57S98.2Very high96.5Very high75 Ų7561.2 Ų61.252%0.52435%0.353SS..  trans-110.417017667.90000111.4E31E31-S57 VanDerWaalsContact CD-CB 3.5Å; E31-S57 WeakPolarHBondContact OE2-CB 3.38Å
58G97.8Very high96.3Very high90 Ų9064.2 Ų64.293%0.92837%0.366SS*.SBendtrans7630.2174.300000115
59C97.6Very high96.3Very high31 Ų3167.3 Ų67.321%0.20938%0.375CS..SBendtrans-131.7168.6176.366.90000111.8S30 A32 A63 W67S30-C59 WeakPolarHBondContact CB-SG 3.37Å; A32-C59 VanDerWaalsContact CB-O 3.3Å; A32-C59 WeakPolarHBondContact CB-O 3.4Å; C59-A63 HydrophobicContact CB-CB 3.88Å; C59-W67 HydrophobicContact CB-CH2 3.96Å; C59-W67 HydrophobicContact CB-CZ2 3.62Å
60D97.7Very high96.3Very high139 Ų13968.4 Ų68.474%0.74338%0.38SS*.  trans-68.6162.7172.1-64.4-36.6000111.5Y62 A63D60-Y62 PolarHBondContact O-N 3.44Å; D60-A63 HydrophobicContact CB-CB 4.42Å; D60-A63 VanDerWaalsContact O-CB 3.26Å; D60-A63 WeakPolarHBondContact O-CB 3.49Å; D60-A63 PolarHBondContact O-N 2.85Å
61V96.3Very high96.3Very high65 Ų6573.5 Ų73.539%0.39441%0.408SS..THydrogen-bonded Turntrans-62.1130.8177.2-167.20000109.4A32 D36 A63A32-V61 HydrophobicContact CB-CG2 4.29Å; D36-V61 HydrophobicContact CB-CB 4.44Å; D36-V61 HydrophobicContact CB-CG1 3.34Å; D36-V61 HydrophobicContact CB-CG2 4.16Å; V61-A63 PolarHBondContact O-N 3.15Å
62Y94.3Very high96.3Very high62 Ų6268.4 Ų68.424%0.24339%0.393CS..THydrogen-bonded Turntrans61.616.1-177.2-45.5-64000115.2S33 D36 R40 D60 E64 D65S33-Y62 VanDerWaalsContact OG-CA 3.3Å; S33-Y62 WeakPolarHBondContact OG-CA 3.42Å; S33-Y62 VanDerWaalsContact OG-CD1 3.31Å; S33-Y62 WeakPolarHBondContact OG-CD1 3.49Å; S33-Y62 PolarHBondContact OG-N 2.77Å; D36-Y62 PolarHBondContact OD2-OH 3.24Å; R40-Y62 PolarHBondContact NH2-OH 3.25Å; D60-Y62 PolarHBondContact O-N 3.44Å; Y62-E64 WeakPolarHBondContact CA-OE2 3.2Å; Y62-E64 PolarHBondContact O-N 3.06Å; Y62-E64 VanDerWaalsContact O-N 3.07Å; Y62-D65 WeakPolarHBondContact O-CB 3.43Å; Y62-D65 PolarHBondContact O-N 2.97Å
63A95Very high96.3Very high17 Ų1770.1 Ų70.114%0.1442%0.416CS..G310 helixtrans-56-29.7177.600000112.3C59 D60 V61 D65 S66 W67C59-A63 HydrophobicContact CB-CB 3.88Å; D60-A63 HydrophobicContact CB-CB 4.42Å; D60-A63 VanDerWaalsContact O-CB 3.26Å; D60-A63 WeakPolarHBondContact O-CB 3.49Å; D60-A63 PolarHBondContact O-N 2.85Å; V61-A63 PolarHBondContact O-N 3.15Å; A63-D65 PolarHBondContact O-N 3.37Å; A63-S66 PolarHBondContact O-N 3.45Å; A63-S66 VanDerWaalsContact O-N 3.09Å; A63-S66 PolarHBondContact O-OG 3.06Å; A63-W67 HydrophobicContact CB-CH2 4.43Å; A63-W67 HydrophobicContact CB-CZ2 3.63Å; A63-W67 VanDerWaalsContact O-CD1 3.32Å; A63-W67 PolarHBondContact O-NE1 3.11Å
64E93.6Very high96.3Very high21 Ų2173.4 Ų73.410%0.09843%0.433CS..G310 helixtrans-58.7-25.2177.866.5-93-13800115S30 S33 Y62 S66 W67S30-E64 WeakPolarHBondContact CB-OE2 3.24Å; S30-E64 PolarHBondContact N-OE1 3Å; S30-E64 VanDerWaalsContact OG-CD 3.31Å; S30-E64 PolarHBondContact OG-OE1 2.95Å; S30-E64 PolarHBondContact OG-OE2 3.42Å; S33-E64 VanDerWaalsContact CB-OE1 3.23Å; S33-E64 WeakPolarHBondContact CB-OE1 3.37Å; S33-E64 PolarHBondContact OG-OE1 3.44Å; S33-E64 PolarHBondContact OG-OE2 3.45Å; Y62-E64 WeakPolarHBondContact CA-OE2 3.2Å; Y62-E64 PolarHBondContact O-N 3.06Å; Y62-E64 VanDerWaalsContact O-N 3.07Å; E64-S66 PolarHBondContact O-N 3.21Å; E64-W67 HydrophobicContact CB-CD2 4.36Å; E64-W67 HydrophobicContact CB-CE3 3.66Å; E64-W67 HydrophobicContact CB-CH2 4.35Å; E64-W67 HydrophobicContact CB-CZ3 3.63Å; E64-W67 PolarHBondContact O-N 2.88Å
65D92.7Very high96.3Very high59 Ų5975.1 Ų75.132%0.31645%0.446SS..G310 helixtrans-71.7-19.4-179.9-65.5-20.3000111.8Y62 A63 R79 H114Y62-D65 WeakPolarHBondContact O-CB 3.43Å; Y62-D65 PolarHBondContact O-N 2.97Å; A63-D65 PolarHBondContact O-N 3.37Å; D65-R79 PolarHBondContact O-NE 3Å; D65-H114 IonicContact OD2-CD2 3.86Å; D65-H114 PolarHBondContact OD2-CD2 2.78Å; D65-H114 VanDerWaalsContact OD2-CD2 3.27Å; D65-H114 IonicContact OD2-NE2 3.6Å
66S92.6Very high96.2Very high82 Ų8280.1 Ų80.157%0.57347%0.465SS*.G310 helixtrans-98.3-7.9179.372.40000114.5A63 E64 D68A63-S66 PolarHBondContact O-N 3.45Å; A63-S66 VanDerWaalsContact O-N 3.09Å; A63-S66 PolarHBondContact O-OG 3.06Å; E64-S66 PolarHBondContact O-N 3.21Å; S66-D68 PolarHBondContact O-N 3.03Å
67W94.8Very high96.1Very high55 Ų5579.7 Ų79.721%0.20846%0.463CS..  trans-83.781-174.8-63.1-19.5000111.7I28 I56 C59 A63 E64 E69 L70 R79I28-W67 HydrophobicContact CG2-CZ3 4.48Å; I56-W67 HydrophobicContact CB-CH2 4.19Å; I56-W67 HydrophobicContact CB-CZ3 4.15Å; I56-W67 HydrophobicContact CD1-CE3 4.31Å; I56-W67 HydrophobicContact CD1-CH2 4.39Å; I56-W67 HydrophobicContact CD1-CZ3 3.67Å; I56-W67 HydrophobicContact CG1-CZ3 4.44Å; I56-W67 HydrophobicContact CG2-CH2 3.74Å; I56-W67 HydrophobicContact CG2-CZ3 4.09Å; C59-W67 HydrophobicContact CB-CH2 3.96Å; C59-W67 HydrophobicContact CB-CZ2 3.62Å; A63-W67 HydrophobicContact CB-CH2 4.43Å; A63-W67 HydrophobicContact CB-CZ2 3.63Å; A63-W67 VanDerWaalsContact O-CD1 3.32Å; A63-W67 PolarHBondContact O-NE1 3.11Å; E64-W67 HydrophobicContact CB-CD2 4.36Å; E64-W67 HydrophobicContact CB-CE3 3.66Å; E64-W67 HydrophobicContact CB-CH2 4.35Å; E64-W67 HydrophobicContact CB-CZ3 3.63Å; E64-W67 PolarHBondContact O-N 2.88Å; W67-E69 VanDerWaalsContact C-N 3.31Å; W67-E69 PolarHBondContact O-N 3.48Å; W67-L70 HydrophobicContact CB-CD1 4.04Å; W67-L70 HydrophobicContact CB-CD2 3.73Å; W67-L70 HydrophobicContact CB-CG 3.83Å; W67-L70 HydrophobicContact CD2-CD1 4.42Å; W67-L70 HydrophobicContact CD2-CD2 3.82Å; W67-L70 HydrophobicContact CE3-CD1 3.81Å; W67-L70 HydrophobicContact CE3-CD2 3.89Å; W67-L70 HydrophobicContact CE3-CG 4.41Å; W67-L70 HydrophobicContact CG-CD2 3.79Å; W67-L70 HydrophobicContact CG-CG 4.4Å; W67-R79 VanDerWaalsContact O-CB 3.29Å; W67-R79 WeakPolarHBondContact O-CB 3.38Å
68D94.9Very high95.9Very high87 Ų8783.4 Ų83.447%0.46547%0.47SS..SBendtrans-62.4-37.1-179.4-70.7-27.9000113.2S66 K78 R79S66-D68 PolarHBondContact O-N 3.03Å; D68-K78 WeakPolarHBondContact O-CA 3.39Å; D68-R79 PolarHBondContact O-N 3.44Å; D68-R79 IonicContact OD1-CZ 2.91Å; D68-R79 IonicContact OD1-NE 3.13Å; D68-R79 PolarHBondContact OD1-NE 3.39Å; D68-R79 IonicContact OD1-NH2 3.36Å; D68-R79 PolarHBondContact OD1-NH2 3.09Å
69E96.2Very high95.7Very high148 Ų14881.3 Ų81.369%0.69243%0.434SS*.EExtended strand (participates in β ladder)trans-134.2136.3175.9-64.9-178.3170.600110.1W67 L77W67-E69 VanDerWaalsContact C-N 3.31Å; W67-E69 PolarHBondContact O-N 3.48Å; E69-L77 CarbonylContact C-O 3.59Å; E69-L77 WeakPolarHBondContact CA-O 3.29Å
70L96.7Very high95.4Very high36 Ų3681.5 Ų81.519%0.18843%0.434CS..EExtended strand (participates in β ladder)trans-130.8132.2-178.8-72.2169.9000110.1I28 W67 E76 L77I28-L70 HydrophobicContact CD1-CD1 3.56Å; W67-L70 HydrophobicContact CB-CD1 4.04Å; W67-L70 HydrophobicContact CB-CD2 3.73Å; W67-L70 HydrophobicContact CB-CG 3.83Å; W67-L70 HydrophobicContact CD2-CD1 4.42Å; W67-L70 HydrophobicContact CD2-CD2 3.82Å; W67-L70 HydrophobicContact CE3-CD1 3.81Å; W67-L70 HydrophobicContact CE3-CD2 3.89Å; W67-L70 HydrophobicContact CE3-CG 4.41Å; W67-L70 HydrophobicContact CG-CD2 3.79Å; W67-L70 HydrophobicContact CG-CG 4.4Å; L70-E76 CarbonylContact O-C 3.56Å; L70-E76 WeakPolarHBondContact O-CA 3.32Å; L70-L77 HydrophobicContact CB-CB 4.31Å; L70-L77 PolarHBondContact N-O 3.23Å; L70-L77 PolarHBondContact O-N 3.42Å
71L97.8Very high95Very high120 Ų12078 Ų7863%0.62841%0.414SS*.EExtended strand (participates in β ladder)trans-108.8119172.2-17865.6000109.7G73 V75 E76L71-G73 WeakPolarHBondContact CD1-O 3.39Å; L71-G73 WeakPolarHBondContact CG-O 3.4Å; L71-V75 WeakPolarHBondContact CA-O 3.49Å; L71-E76 HydrophobicContact CD1-CG 3.84Å
72I96.8Very high94.7Very high75 Ų7576.7 Ų76.739%0.38541%0.41SS..EExtended strand (participates in β ladder)trans-120.2100.6176.5-53.1177.4000108.1I54 D74 V75 L77I54-I72 HydrophobicContact CD1-CD1 4.12Å; I54-I72 HydrophobicContact CG2-CD1 4.48Å; I72-D74 PolarHBondContact O-N 2.88Å; I72-V75 PolarHBondContact N-O 3.17Å; I72-V75 PolarHBondContact O-N 3.42Å; I72-L77 HydrophobicContact CD1-CD1 3.99Å
73G97.1Very high94.4Very high62 Ų6276.7 Ų76.764%0.63942%0.419SS*.THydrogen-bonded Turntrans62.6-117.1-168.200000109.8L71L71-G73 WeakPolarHBondContact CD1-O 3.39Å; L71-G73 WeakPolarHBondContact CG-O 3.4Å
74D97.6Very high94Very high170 Ų17081.1 Ų81.191%0.90945%0.448SS*.THydrogen-bonded Turntrans-100.88.9176.8-57.3-37.3000113I72I72-D74 PolarHBondContact O-N 2.88Å
75V97.8Very high93.9Very high84 Ų8483.2 Ų83.251%0.50946%0.455SS..EExtended strand (participates in β ladder)trans-102.6119.2-176.8-179.10000110.5L71 I72 L77L71-V75 WeakPolarHBondContact CA-O 3.49Å; I72-V75 PolarHBondContact N-O 3.17Å; I72-V75 PolarHBondContact O-N 3.42Å; V75-L77 HydrophobicContact CG1-CD2 4.18Å; V75-L77 HydrophobicContact CG1-CG 4.37Å
76E97.1Very high93.8Very high166 Ų16683.2 Ų83.278%0.77646%0.459SS*.EExtended strand (participates in β ladder)trans-91128.5171.1-67.6173.5-162.800110.9L70 L71L70-E76 CarbonylContact O-C 3.56Å; L70-E76 WeakPolarHBondContact O-CA 3.32Å; L71-E76 HydrophobicContact CD1-CG 3.84Å
77L96.2Very high93.9Very high29 Ų2983.5 Ų83.515%0.15245%0.453CS..EExtended strand (participates in β ladder)trans-117140172.5-60.7175.8000109F26 I28 I54 E69 L70 I72 V75F26-L77 HydrophobicContact CD2-CD2 4.2Å; F26-L77 HydrophobicContact CE2-CD2 4.36Å; I28-L77 HydrophobicContact CD1-CD1 4.04Å; I54-L77 HydrophobicContact CD1-CD1 3.84Å; E69-L77 CarbonylContact C-O 3.59Å; E69-L77 WeakPolarHBondContact CA-O 3.29Å; L70-L77 HydrophobicContact CB-CB 4.31Å; L70-L77 PolarHBondContact N-O 3.23Å; L70-L77 PolarHBondContact O-N 3.42Å; I72-L77 HydrophobicContact CD1-CD1 3.99Å; V75-L77 HydrophobicContact CG1-CD2 4.18Å; V75-L77 HydrophobicContact CG1-CG 4.37Å
78K94.8Very high93.9Very high153 Ų15385.4 Ų85.467%0.66547%0.467SS*.EExtended strand (participates in β ladder)trans-115130.3175.1176.8164.2-176.3153.90109.5D68D68-K78 WeakPolarHBondContact O-CA 3.39Å
79R93Very high94Very high47 Ų4781.3 Ų81.318%0.17745%0.445CS..  trans-66.6140.4172.9-169.3-177.568.889.11109.6D65 W67 D68 D116 H118D65-R79 PolarHBondContact O-NE 3Å; W67-R79 VanDerWaalsContact O-CB 3.29Å; W67-R79 WeakPolarHBondContact O-CB 3.38Å; D68-R79 PolarHBondContact O-N 3.44Å; D68-R79 IonicContact OD1-CZ 2.91Å; D68-R79 IonicContact OD1-NE 3.13Å; D68-R79 PolarHBondContact OD1-NE 3.39Å; D68-R79 IonicContact OD1-NH2 3.36Å; D68-R79 PolarHBondContact OD1-NH2 3.09Å; R79-D116 IonicContact CZ-OD1 3.03Å; R79-D116 VanDerWaalsContact NH1-CG 3.34Å; R79-D116 IonicContact NH1-OD1 3.47Å; R79-D116 PolarHBondContact NH1-OD1 3.01Å; R79-D116 IonicContact NH1-OD2 2.88Å; R79-D116 PolarHBondContact NH1-OD2 2.83Å; R79-D116 VanDerWaalsContact NH1-OD2 3.13Å; R79-D116 IonicContact NH2-OD1 2.8Å; R79-H118 PolarHBondContact NH2-CD2 3Å; R79-H118 PolarHBondContact NH2-NE2 3.17Å
80V91.9Very high94Very high34 Ų3474.5 Ų74.521%0.20641%0.414CS..  trans-113.3-53.1-179.9-1780000110.3L11 F12L11-V80 HydrophobicContact CB-CG1 3.47Å; L11-V80 VanDerWaalsContact CB-CG1 3.47Å; L11-V80 HydrophobicContact CD1-CG1 4.47Å; F12-V80 HydrophobicContact CD1-CG1 3.96Å; F12-V80 HydrophobicContact CD1-CG2 4.2Å; F12-V80 HydrophobicContact CD2-CG1 4.13Å; F12-V80 HydrophobicContact CE1-CB 4.12Å; F12-V80 HydrophobicContact CE1-CG1 3.76Å; F12-V80 HydrophobicContact CE1-CG2 3.99Å; F12-V80 HydrophobicContact CE2-CG1 3.92Å; F12-V80 HydrophobicContact CG-CG1 4.14Å; F12-V80 HydrophobicContact CZ-CB 4.3Å; F12-V80 HydrophobicContact CZ-CG1 3.73Å
81M89Confident94Very high65 Ų6574.6 Ų74.632%0.3242%0.416SS..  trans-164.1162.6-179.159.7179.7-59.600110.1A9 L11 F12 D116A9-M81 HydrophobicContact CB-SD 4.5Å; L11-M81 HydrophobicContact CD1-CB 3.92Å; F12-M81 HydrophobicContact CE2-SD 4.39Å; M81-D116 WeakPolarHBondContact CA-OD2 3.47Å
82A90Very high93.9Very high39 Ų3970.3 Ų70.332%0.32239%0.393SS..  trans-63153.6167.200000112.2D116A82-D116 HydrophobicContact CB-CB 4.08Å; A82-D116 PolarHBondContact N-OD2 2.94Å
83C88.1Confident93.8Very high62 Ų6269.7 Ų69.742%0.41939%0.394SS..  trans-94.1104.3177.7-179.10000110.8L27 R85L27-C83 HydrophobicContact CD1-CB 3.47Å; L27-C83 VanDerWaalsContact CD1-CB 3.47Å; C83-R85 WeakPolarHBondContact O-CD 3.46Å; C83-R85 PolarHBondContact O-N 3.48Å; C83-R85 PolarHBondContact SG-NH1 3.04Å; C83-R85 VanDerWaalsContact SG-NH1 3.36Å
84S86.4Confident93.7Very high109 Ų10972.5 Ų72.576%0.76240%0.395SS*.  trans-61.5131.1171.161.30000110.6
85R90.6Very high93.6Very high66 Ų6668.8 Ų68.825%0.24938%0.378CS..  trans-93.3131.2-174.2-60.7-47.1-50.7-175.62.7111.1F50 C83 T89 L104 L107F50-R85 VanDerWaalsContact CA-NH2 3.3Å; F50-R85 PolarHBondContact O-NH1 3.28Å; F50-R85 PolarHBondContact O-NH2 3.37Å; C83-R85 WeakPolarHBondContact O-CD 3.46Å; C83-R85 PolarHBondContact O-N 3.48Å; C83-R85 PolarHBondContact SG-NH1 3.04Å; C83-R85 VanDerWaalsContact SG-NH1 3.36Å; R85-T89 HydrophobicContact CB-CG2 4.24Å; R85-T89 VanDerWaalsContact NE-CG2 3.31Å; R85-L104 HydrophobicContact CB-CD1 4.05Å; R85-L104 WeakPolarHBondContact O-CD1 3.33Å; R85-L107 HydrophobicContact CB-CD1 4.25Å; R85-L107 HydrophobicContact CG-CD1 4.17Å
86C91.1Very high93.5Very high58 Ų5867.5 Ų67.539%0.39238%0.382SS..  trans-106.5176.5177.876.10000112.2L88 T89C86-L88 PolarHBondContact O-N 2.76Å; C86-T89 PolarHBondContact O-N 3.25Å; C86-T89 VanDerWaalsContact O-N 3.14Å; C86-T89 PolarHBondContact O-OG1 3.06Å
87I94.4Very high93.5Very high89 Ų8964.1 Ų64.146%0.45637%0.373SS..G310 helixtrans-56.8-22.4-179.5-163.9167.9000114.1T89 T90 M98I87-T89 PolarHBondContact O-N 3.35Å; I87-T90 HydrophobicContact CG1-CG2 4.49Å; I87-T90 PolarHBondContact O-N 3.3Å; I87-T90 PolarHBondContact O-OG1 3.3Å; I87-M98 HydrophobicContact CD1-CE 4.41Å; I87-M98 HydrophobicContact CD1-SD 3.67Å; I87-M98 HydrophobicContact CG1-CE 4.2Å; I87-M98 HydrophobicContact CG1-SD 3.83Å; I87-M98 HydrophobicContact CG2-CE 4.39Å
88L94.9Very high93.4Very high95 Ų9567.3 Ų67.350%0.49739%0.388SS..G310 helixtrans-61.8-19.5178.5-62.8-178.4000113.2C86 T90 V91C86-L88 PolarHBondContact O-N 2.76Å; L88-T90 PolarHBondContact O-N 2.98Å; L88-V91 PolarHBondContact O-N 3.29Å
89T95.8Very high93.3Very high0 Ų062.4 Ų62.40%037%0.372CS..G310 helixtrans-62.4-24.2171.553.40000113.5N49 F50 R85 C86 I87 V91 P103N49-T89 PolarHBondContact ND2-O 3.38Å; F50-T89 HydrophobicContact CD1-CG2 3.87Å; F50-T89 HydrophobicContact CE1-CG2 3.84Å; R85-T89 HydrophobicContact CB-CG2 4.24Å; R85-T89 VanDerWaalsContact NE-CG2 3.31Å; C86-T89 PolarHBondContact O-N 3.25Å; C86-T89 VanDerWaalsContact O-N 3.14Å; C86-T89 PolarHBondContact O-OG1 3.06Å; I87-T89 PolarHBondContact O-N 3.35Å; T89-V91 VanDerWaalsContact C-N 3.33Å; T89-P103 VanDerWaalsContact O-CD 3.25Å; T89-P103 WeakPolarHBondContact O-CD 3.46Å
90T96.5Very high92.9Very high6 Ų672 Ų724%0.03741%0.409CS..G310 helixtrans-85.7-5.2-178.379.30000113I87 L88 D92 M98 S99 E102 L104I87-T90 HydrophobicContact CG1-CG2 4.49Å; I87-T90 PolarHBondContact O-N 3.3Å; I87-T90 PolarHBondContact O-OG1 3.3Å; L88-T90 PolarHBondContact O-N 2.98Å; T90-D92 PolarHBondContact O-N 3.06Å; T90-M98 WeakPolarHBondContact OG1-CG 3.39Å; T90-S99 WeakPolarHBondContact O-CB 3.3Å; T90-S99 PolarHBondContact O-N 3.38Å; T90-S99 PolarHBondContact OG1-O 2.84Å; T90-S99 VanDerWaalsContact OG1-O 3.06Å; T90-E102 WeakPolarHBondContact CA-O 3.39Å; T90-E102 WeakPolarHBondContact CB-O 3.19Å; T90-E102 VanDerWaalsContact CG2-O 3.32Å; T90-E102 WeakPolarHBondContact CG2-O 3.35Å; T90-L104 HydrophobicContact CG2-CB 4.04Å
91V97Very high92.7Very high37 Ų3776.2 Ų76.222%0.22442%0.424CS..BIsolated β-bridgetrans-76.5123.4174.8-177.10000109.2N49 L88 T89 P93 M98N49-V91 PolarHBondContact ND2-O 2.96Å; L88-V91 PolarHBondContact O-N 3.29Å; T89-V91 VanDerWaalsContact C-N 3.33Å; V91-P93 VanDerWaalsContact O-CD 3.28Å; V91-P93 WeakPolarHBondContact O-CD 3.42Å; V91-M98 HydrophobicContact CG2-CB 4.23Å; V91-M98 HydrophobicContact CG2-CE 3.82Å; V91-M98 HydrophobicContact CG2-CG 4.25Å
92D95.5Very high92.9Very high30 Ų3076.9 Ų76.916%0.1643%0.427CS..  trans-70.9116172.6-178.4-58.9000109.1K43 T90 D94 T95 G96 V97K43-D92 IonicContact NZ-OD2 3.52Å; K43-D92 PolarHBondContact NZ-OD2 3.36Å; T90-D92 PolarHBondContact O-N 3.06Å; D92-D94 PolarHBondContact O-N 3.31Å; D92-D94 PolarHBondContact OD1-N 3.32Å; D92-T95 VanDerWaalsContact CB-OG1 3.29Å; D92-T95 WeakPolarHBondContact CB-OG1 3.41Å; D92-T95 VanDerWaalsContact CG-OG1 3.3Å; D92-T95 PolarHBondContact O-N 3.27Å; D92-T95 PolarHBondContact OD1-N 3.37Å; D92-T95 VanDerWaalsContact OD1-N 3.09Å; D92-T95 PolarHBondContact OD1-OG1 3.04Å; D92-G96 WeakPolarHBondContact O-CA 3.45Å; D92-G96 PolarHBondContact O-N 2.85Å; D92-V97 PolarHBondContact N-O 2.92Å
93P94.9Very high93.1Very high62 Ų6275 Ų7540%0.40341%0.412SS..THydrogen-bonded Turntrans-66.5-23.4-173.1-2335.1000114.1V91V91-P93 VanDerWaalsContact O-CD 3.28Å; V91-P93 WeakPolarHBondContact O-CD 3.42Å
94D95.3Very high93.4Very high122 Ų12273.4 Ų73.465%0.65240%0.398SS*.THydrogen-bonded Turntrans-83.6-26.9-176.6-61.6-40.1000110.8K46 D92K46-D94 IonicContact NZ-OD1 3.8Å; K46-D94 IonicContact NZ-OD2 2.82Å; K46-D94 PolarHBondContact NZ-OD2 3.32Å; D92-D94 PolarHBondContact O-N 3.31Å; D92-D94 PolarHBondContact OD1-N 3.32Å
95T95.8Very high93.7Very high91 Ų9171.5 Ų71.556%0.55838%0.377SS*.THydrogen-bonded Turntrans-115-18-176.162.30000114.8D92 V97D92-T95 VanDerWaalsContact CB-OG1 3.29Å; D92-T95 WeakPolarHBondContact CB-OG1 3.41Å; D92-T95 VanDerWaalsContact CG-OG1 3.3Å; D92-T95 PolarHBondContact O-N 3.27Å; D92-T95 PolarHBondContact OD1-N 3.37Å; D92-T95 VanDerWaalsContact OD1-N 3.09Å; D92-T95 PolarHBondContact OD1-OG1 3.04Å; T95-V97 PolarHBondContact O-N 2.8Å; T95-V97 PolarHBondContact OG1-N 3.38Å
96G95.6Very high93.9Very high57 Ų5768.6 Ų68.659%0.58837%0.367SS*.  trans70.56.4-172.300000114.3D92D92-G96 WeakPolarHBondContact O-CA 3.45Å; D92-G96 PolarHBondContact O-N 2.85Å
97V96.1Very high93.9Very high96 Ų9667.2 Ų67.258%0.58236%0.356SS*.PPolyproline II helixtrans-88.1129.9-177.9179.80000110.2D92 T95D92-V97 PolarHBondContact N-O 2.92Å; T95-V97 PolarHBondContact O-N 2.8Å; T95-V97 PolarHBondContact OG1-N 3.38Å
98M95.6Very high93.6Very high96 Ų9668.2 Ų68.247%0.47336%0.357SS..BIsolated β-bridgetrans-79125.9176-170.2177.2-78.400111.1I87 T90 V91I87-M98 HydrophobicContact CD1-CE 4.41Å; I87-M98 HydrophobicContact CD1-SD 3.67Å; I87-M98 HydrophobicContact CG1-CE 4.2Å; I87-M98 HydrophobicContact CG1-SD 3.83Å; I87-M98 HydrophobicContact CG2-CE 4.39Å; T90-M98 WeakPolarHBondContact OG1-CG 3.39Å; V91-M98 HydrophobicContact CG2-CB 4.23Å; V91-M98 HydrophobicContact CG2-CE 3.82Å; V91-M98 HydrophobicContact CG2-CG 4.25Å
99S91.7Very high93Very high49 Ų4970.6 Ų70.634%0.34336%0.359SS..PPolyproline II helixtrans-73.5153.3168.3120.80000110.3T90 K101 E102T90-S99 WeakPolarHBondContact O-CB 3.3Å; T90-S99 PolarHBondContact O-N 3.38Å; T90-S99 PolarHBondContact OG1-O 2.84Å; T90-S99 VanDerWaalsContact OG1-O 3.06Å; S99-K101 VanDerWaalsContact C-N 3.32Å; S99-K101 PolarHBondContact O-N 2.9Å; S99-K101 PolarHBondContact OG-N 2.79Å; S99-E102 PolarHBondContact OG-N 3.31Å; S99-E102 PolarHBondContact OG-O 3.36Å
100R84.6Confident91.8Very high248 Ų24873.1 Ų73.194%0.93637%0.371SS*.SBendtrans-62.4-35.8-177.9-79.6-168.7175.3-145.70.2113.5
101K86.9Confident90.2Very high124 Ų12476.5 Ų76.554%0.53940%0.395SS..SBendtrans-154.2-38.3-163.4-78.3-164.4173.8-157.10115.6S99 L104 E105S99-K101 VanDerWaalsContact C-N 3.32Å; S99-K101 PolarHBondContact O-N 2.9Å; S99-K101 PolarHBondContact OG-N 2.79Å; K101-L104 WeakPolarHBondContact O-CA 3.34Å; K101-L104 WeakPolarHBondContact O-CB 3.34Å; K101-L104 PolarHBondContact O-N 3.14Å; K101-E105 HydrophobicContact CB-CG 3.64Å; K101-E105 HydrophobicContact CD-CG 3.78Å; K101-E105 HydrophobicContact CG-CG 4Å; K101-E105 IonicContact NZ-OE2 3.99Å; K101-E105 PolarHBondContact NZ-OE2 3.4Å; K101-E105 PolarHBondContact O-N 3.17Å; K101-E105 VanDerWaalsContact O-N 3.17Å
102E94Very high87.9Confident78 Ų7881.6 Ų81.636%0.36442%0.421SS..THydrogen-bonded Turntrans-88.1143.6-177.4-65.8-57.5158.100112.5L41 T90 S99 T106L41-E102 WeakPolarHBondContact CD2-OE2 3.35Å; T90-E102 WeakPolarHBondContact CA-O 3.39Å; T90-E102 WeakPolarHBondContact CB-O 3.19Å; T90-E102 VanDerWaalsContact CG2-O 3.32Å; T90-E102 WeakPolarHBondContact CG2-O 3.35Å; S99-E102 PolarHBondContact OG-N 3.31Å; S99-E102 PolarHBondContact OG-O 3.36Å; E102-T106 PolarHBondContact OE1-OG1 2.91Å; E102-T106 WeakPolarHBondContact OE2-CB 3.44Å; E102-T106 PolarHBondContact OE2-N 3.06Å; E102-T106 PolarHBondContact OE2-OG1 2.9Å
103P94.8Very high85.7Confident1 Ų185.4 Ų85.41%0.00645%0.445CS..THydrogen-bonded Turncis-887.78.636.9-38.1000115.1L37 L41 V45 F50 T89 T106 L107L37-P103 HydrophobicContact CD2-CB 4.43Å; L41-P103 HydrophobicContact CD1-CB 3.86Å; L41-P103 HydrophobicContact CD2-CB 4.15Å; V45-P103 HydrophobicContact CG1-CB 4.17Å; V45-P103 HydrophobicContact CG1-CG 4.07Å; F50-P103 HydrophobicContact CE1-CG 4.41Å; F50-P103 HydrophobicContact CZ-CG 3.99Å; T89-P103 VanDerWaalsContact O-CD 3.25Å; T89-P103 WeakPolarHBondContact O-CD 3.46Å; P103-T106 PolarHBondContact O-N 3.01Å; P103-L107 HydrophobicContact CB-CD1 4.41Å; P103-L107 HydrophobicContact CG-CD1 4.36Å; P103-L107 WeakPolarHBondContact O-CG 3.43Å; P103-L107 PolarHBondContact O-N 3.03Å; P103-L107 VanDerWaalsContact O-N 3.09Å
104L93.7Very high83.7Confident27 Ų2787.6 Ų87.614%0.14145%0.449CS..Hα-helixtrans-70.1-36.2-167.4-169.464.9000113.8R85 T90 K101 L107 K108R85-L104 HydrophobicContact CB-CD1 4.05Å; R85-L104 WeakPolarHBondContact O-CD1 3.33Å; T90-L104 HydrophobicContact CG2-CB 4.04Å; K101-L104 WeakPolarHBondContact O-CA 3.34Å; K101-L104 WeakPolarHBondContact O-CB 3.34Å; K101-L104 PolarHBondContact O-N 3.14Å; L104-L107 PolarHBondContact O-N 3.22Å; L104-K108 WeakPolarHBondContact O-CG 3.43Å; L104-K108 PolarHBondContact O-N 2.63Å
105E93.5Very high81.6Confident69 Ų6987.6 Ų87.632%0.32245%0.454SS..Hα-helixtrans-66.5-41.1175.8-66.7-73.59900112K101 L107 K108 R109K101-E105 HydrophobicContact CB-CG 3.64Å; K101-E105 HydrophobicContact CD-CG 3.78Å; K101-E105 HydrophobicContact CG-CG 4Å; K101-E105 IonicContact NZ-OE2 3.99Å; K101-E105 PolarHBondContact NZ-OE2 3.4Å; K101-E105 PolarHBondContact O-N 3.17Å; K101-E105 VanDerWaalsContact O-N 3.17Å; E105-L107 VanDerWaalsContact C-N 3.32Å; E105-L107 PolarHBondContact O-N 2.88Å; E105-K108 PolarHBondContact O-N 2.8Å; E105-K108 IonicContact OE1-NZ 3.87Å; E105-K108 PolarHBondContact OE1-NZ 2.87Å; E105-R109 PolarHBondContact O-N 3.03Å
106T93.6Very high79.8Confident5 Ų584.7 Ų84.73%0.03144%0.435CS..Hα-helixtrans-60.4-44.5174.1-62.10000110.9L37 R40 L41 E102 P103 R109L37-T106 HydrophobicContact CD1-CG2 3.79Å; R40-T106 HydrophobicContact CB-CG2 4.22Å; L41-T106 HydrophobicContact CD2-CG2 4.07Å; L41-T106 WeakPolarHBondContact CD2-OG1 3.34Å; E102-T106 PolarHBondContact OE1-OG1 2.91Å; E102-T106 WeakPolarHBondContact OE2-CB 3.44Å; E102-T106 PolarHBondContact OE2-N 3.06Å; E102-T106 PolarHBondContact OE2-OG1 2.9Å; P103-T106 PolarHBondContact O-N 3.01Å; T106-R109 PolarHBondContact O-N 3.47Å
107L91.7Very high77.8Confident30 Ų3087.5 Ų87.516%0.15744%0.443CS..Hα-helixtrans-62.6-42.8178.7-76.5162.3000113.5L37 F50 R85 P103 L104 E105 R109 E110 S111L37-L107 HydrophobicContact CD1-CD2 4.02Å; L37-L107 HydrophobicContact CD1-CG 4.08Å; L37-L107 HydrophobicContact CD2-CD1 4.4Å; L37-L107 HydrophobicContact CD2-CD2 4.06Å; L37-L107 HydrophobicContact CD2-CG 4.3Å; F50-L107 HydrophobicContact CE1-CD1 3.8Å; F50-L107 HydrophobicContact CZ-CD1 4.35Å; R85-L107 HydrophobicContact CB-CD1 4.25Å; R85-L107 HydrophobicContact CG-CD1 4.17Å; P103-L107 HydrophobicContact CB-CD1 4.41Å; P103-L107 HydrophobicContact CG-CD1 4.36Å; P103-L107 WeakPolarHBondContact O-CG 3.43Å; P103-L107 PolarHBondContact O-N 3.03Å; P103-L107 VanDerWaalsContact O-N 3.09Å; L104-L107 PolarHBondContact O-N 3.22Å; E105-L107 VanDerWaalsContact C-N 3.32Å; E105-L107 PolarHBondContact O-N 2.88Å; L107-R109 PolarHBondContact O-N 2.8Å; L107-E110 WeakPolarHBondContact O-CB 3.32Å; L107-E110 PolarHBondContact O-N 3.4Å; L107-S111 PolarHBondContact O-N 2.79Å; L107-S111 PolarHBondContact O-OG 3.13Å
108K87.4Confident75.8Confident109 Ų10987.4 Ų87.447%0.47444%0.436SS..Hα-helixtrans-57.1-37.4179-75.9173.5-171.4167.60112.7L104 E105 E110L104-K108 WeakPolarHBondContact O-CG 3.43Å; L104-K108 PolarHBondContact O-N 2.63Å; E105-K108 PolarHBondContact O-N 2.8Å; E105-K108 IonicContact OE1-NZ 3.87Å; E105-K108 PolarHBondContact OE1-NZ 2.87Å; K108-E110 PolarHBondContact O-N 3.3Å
109R83.2Confident73.5Confident146 Ų14687.5 Ų87.555%0.55146%0.462SS*.Hα-helixtrans-63.5-23.7178.1-173.5173.662.8-133.4-2.7112.8E105 T106 L107E105-R109 PolarHBondContact O-N 3.03Å; T106-R109 PolarHBondContact O-N 3.47Å; L107-R109 PolarHBondContact O-N 2.8Å
110E70.8Confident72.6Confident53 Ų5389.4 Ų89.425%0.24847%0.468CS..Hα-helixtrans-98.3-33-176.5-54.4-61.8146.600112.6R40 L107 K108 D112 V113 H114R40-E110 IonicContact NH1-OE1 3.48Å; R40-E110 PolarHBondContact NH1-OE1 3.23Å; R40-E110 VanDerWaalsContact NH1-OE1 3.11Å; R40-E110 IonicContact NH1-OE2 3.9Å; R40-E110 PolarHBondContact NH1-OE2 2.84Å; L107-E110 WeakPolarHBondContact O-CB 3.32Å; L107-E110 PolarHBondContact O-N 3.4Å; K108-E110 PolarHBondContact O-N 3.3Å; E110-D112 PolarHBondContact O-N 3.01Å; E110-D112 VanDerWaalsContact O-N 3.15Å; E110-V113 WeakPolarHBondContact O-CA 3.36Å; E110-V113 WeakPolarHBondContact O-CB 3.38Å; E110-V113 PolarHBondContact O-N 3.09Å; E110-H114 PolarHBondContact O-N 2.94Å
111S61.7Low72Confident77 Ų7781.1 Ų81.154%0.53844%0.443SS..Hα-helixtrans-60.9-22.6178-50.20000112.7L107 V113L107-S111 PolarHBondContact O-N 2.79Å; L107-S111 PolarHBondContact O-OG 3.13Å; S111-V113 PolarHBondContact O-N 3.09Å
112D49.9Very low71.2Confident143 Ų14378.7 Ų78.777%0.76544%0.438SS*.THydrogen-bonded Turntrans-71.2-12.5172.1-71-22.4000113.2E110E110-D112 PolarHBondContact O-N 3.01Å; E110-D112 VanDerWaalsContact O-N 3.15Å
113V48.1Very low69.8Low111 Ų11178.7 Ų78.767%0.67344%0.442SS*.THydrogen-bonded Turntrans-105.7-25.5-175.2-174.10000112.8E110 S111E110-V113 WeakPolarHBondContact O-CA 3.36Å; E110-V113 WeakPolarHBondContact O-CB 3.38Å; E110-V113 PolarHBondContact O-N 3.09Å; S111-V113 PolarHBondContact O-N 3.09Å
114H53.4Low68.2Low107 Ų10783.6 Ų83.650%0.49547%0.469SS..  trans-114.686.8-179.8-12272.7000110D65 E110D65-H114 IonicContact OD2-CD2 3.86Å; D65-H114 PolarHBondContact OD2-CD2 2.78Å; D65-H114 VanDerWaalsContact OD2-CD2 3.27Å; D65-H114 IonicContact OD2-NE2 3.6Å; E110-H114 PolarHBondContact O-N 2.94Å
115T52Low66.5Low123 Ų12387.3 Ų87.376%0.75549%0.491SS*.  trans-82.7115.2174.635.30000110.3P117T115-P117 WeakPolarHBondContact O-CD 3.39Å
116D58.3Low64.6Low30 Ų3088.6 Ų88.616%0.1650%0.503CS..  trans-64.5121.8170.1-175.4-7.4000108.6R79 M81 A82 H118 G119R79-D116 IonicContact CZ-OD1 3.03Å; R79-D116 VanDerWaalsContact NH1-CG 3.34Å; R79-D116 IonicContact NH1-OD1 3.47Å; R79-D116 PolarHBondContact NH1-OD1 3.01Å; R79-D116 IonicContact NH1-OD2 2.88Å; R79-D116 PolarHBondContact NH1-OD2 2.83Å; R79-D116 VanDerWaalsContact NH1-OD2 3.13Å; R79-D116 IonicContact NH2-OD1 2.8Å; M81-D116 WeakPolarHBondContact CA-OD2 3.47Å; A82-D116 HydrophobicContact CB-CB 4.08Å; A82-D116 PolarHBondContact N-OD2 2.94Å; D116-H118 PolarHBondContact O-N 3.35Å; D116-H118 WeakPolarHBondContact OD1-CB 3.41Å; D116-H118 IonicContact OD1-CD2 2.77Å; D116-H118 IonicContact OD1-CG 3.42Å; D116-H118 PolarHBondContact OD1-N 3.22Å; D116-G119 PolarHBondContact O-N 3.01Å
117P53.7Low62.4Low116 Ų11695.1 Ų95.175%0.75354%0.539SS*.THydrogen-bonded Turntrans-63.1-10.8176.521.4-28.1000113.2T115T115-P117 WeakPolarHBondContact O-CD 3.39Å
118H53.8Low60Low93 Ų93100.5 Ų100.543%0.43157%0.571SS.*THydrogen-bonded Turntrans-105.1-1.9179.7-58.2-87.3000115L11 R79 D116L11-H118 WeakPolarHBondContact CD1-O 3.23Å; R79-H118 PolarHBondContact NH2-CD2 3Å; R79-H118 PolarHBondContact NH2-NE2 3.17Å; D116-H118 PolarHBondContact O-N 3.35Å; D116-H118 WeakPolarHBondContact OD1-CB 3.41Å; D116-H118 IonicContact OD1-CD2 2.77Å; D116-H118 IonicContact OD1-CG 3.42Å; D116-H118 PolarHBondContact OD1-N 3.22Å
119G47.2Very low57.5Low98 Ų9899.7 Ų99.7100%1.0158%0.58SS**  trans1430170.900000115.9D116D116-G119 PolarHBondContact O-N 3.01Å

Retrieved 119 of 119 residues in 109.1 ms (Link to these results)