A0A077ZBE9_TRITR Loading...

Zf-HIT domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZBE9, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 135 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
1M36.1Very low49.7Very low236 Ų236143.4 Ų143.4100%1.16368%0.682SS**  0104.60-66.7175.6-178.200106.9
2I39.7Very low51.5Low161 Ų161133.8 Ų133.883%0.82664%0.642SS**  trans-120.785172.4-36.5174.5000105.4E4I2-E4 VanDerWaalsContact C-N 3.34Å; I2-E4 HydrophobicContact CG2-CG 4.27Å; I2-E4 PolarHBondContact O-N 3.49Å
3T39.8Very low52.8Low118 Ų118134.5 Ų134.572%0.72466%0.66SS**  trans-81.188.2169.342.50000107H5T3-H5 VanDerWaalsContact C-N 3.34Å; T3-H5 PolarHBondContact O-N 2.95Å
4E44.1Very low53.6Low143 Ų143136.5 Ų136.567%0.66866%0.663SS**  trans-64.696.2168-70-177.9126.800108.4I2 F6 R42I2-E4 VanDerWaalsContact C-N 3.34Å; I2-E4 HydrophobicContact CG2-CG 4.27Å; I2-E4 PolarHBondContact O-N 3.49Å; E4-F6 VanDerWaalsContact C-N 3.3Å; E4-F6 PolarHBondContact O-N 2.87Å; E4-R42 IonicContact OE2-NH1 3.28Å; E4-R42 PolarHBondContact OE2-NH1 3.38Å
5H43.1Very low54.1Low175 Ų175136.1 Ų136.181%0.8168%0.68SS**  trans-69.488.3168.4-95.5-82.2000108.9T3 E7T3-H5 VanDerWaalsContact C-N 3.34Å; T3-H5 PolarHBondContact O-N 2.95Å; H5-E7 PolarHBondContact O-N 2.93Å; H5-E7 VanDerWaalsContact O-N 3.11Å
6F48.6Very low54.6Low130 Ų130129.9 Ų129.957%0.5765%0.654SS**  trans-73.697.9172.1-160.6-97.6000109E4 R8 D39E4-F6 VanDerWaalsContact C-N 3.3Å; E4-F6 PolarHBondContact O-N 2.87Å; F6-R8 PolarHBondContact O-N 3.14Å; F6-R8 VanDerWaalsContact O-N 3.15Å; F6-D39 WeakPolarHBondContact CZ-O 3.41Å
7E47.1Very low55.4Low154 Ų154134.8 Ų134.872%0.7267%0.67SS**  trans-56.8115.9175.5-76.1-179.1152.500110.2H5 R9H5-E7 PolarHBondContact O-N 2.93Å; H5-E7 VanDerWaalsContact O-N 3.11Å; E7-R9 VanDerWaalsContact C-N 3.32Å; E7-R9 PolarHBondContact O-N 2.74Å
8R50.4Low56.2Low204 Ų204132.2 Ų132.277%0.7766%0.662SS**  trans-67.883.2-177.7-62.2-179-163.8120.90.7110.9F6F6-R8 PolarHBondContact O-N 3.14Å; F6-R8 VanDerWaalsContact O-N 3.15Å
9R57.7Low57.7Low199 Ų199129.2 Ų129.275%0.75165%0.651SS**  trans-102.9128.1167.4-68.9-172.2171.3-162.7-1.5109.2E7 V27E7-R9 VanDerWaalsContact C-N 3.32Å; E7-R9 PolarHBondContact O-N 2.74Å; R9-V27 VanDerWaalsContact O-CG2 3.27Å; R9-V27 WeakPolarHBondContact O-CG2 3.44Å
10G64.7Low59.2Low41 Ų41129.4 Ų129.442%0.42365%0.645SS.*  trans-64.1140.2174.200000109.9C12G10-C12 VanDerWaalsContact C-N 3.35Å
11I75.6Confident60.5Low16 Ų16127.8 Ų127.88%0.08264%0.637CS.*SBendtrans-75-31.5-176.8-62.8152000111.1T13 V27 R28 C34 H37 H40I11-T13 PolarHBondContact O-N 3.45Å; I11-V27 HydrophobicContact CD1-CB 4.26Å; I11-V27 HydrophobicContact CD1-CG1 3.59Å; I11-V27 HydrophobicContact CD1-CG2 3.61Å; I11-V27 HydrophobicContact CG1-CG2 3.63Å; I11-R28 PolarHBondContact N-O 2.73Å; I11-C34 HydrophobicContact CB-CB 4.37Å; I11-C34 VanDerWaalsContact CD1-O 3.24Å; I11-C34 WeakPolarHBondContact CD1-O 3.44Å; I11-C34 HydrophobicContact CG2-CB 3.97Å; I11-C34 VanDerWaalsContact CG2-O 3.29Å; I11-C34 WeakPolarHBondContact CG2-O 3.35Å; I11-H37 HydrophobicContact CG2-CB 3.25Å; I11-H37 VanDerWaalsContact CG2-CG 3.43Å; I11-H40 HydrophobicContact CD1-CB 3.33Å; I11-H40 HydrophobicContact CG1-CB 4.29Å
12C71.1Confident63Low29 Ų29116.6 Ų116.620%0.19658%0.582CS.*  trans-85.2114-177.6-169.30000109.9G10 K14 C30 C34G10-C12 VanDerWaalsContact C-N 3.35Å; C12-K14 PolarHBondContact SG-O 3.17Å; C12-K14 VanDerWaalsContact SG-O 3.39Å; C12-C30 HydrophobicContact CB-CB 3.84Å; C12-C30 WeakPolarHBondContact CB-SG 3.34Å; C12-C30 WeakPolarHBondContact SG-CB 3.34Å; C12-C30 CovalentContact SG-SG 2.06Å; C12-C30 PolarHBondContact SG-SG 3.25Å; C12-C34 HydrophobicContact CB-CB 4.35Å; C12-C34 VanDerWaalsContact CB-SG 3.58Å
13T67.9Low65.3Low143 Ų143114.6 Ų114.688%0.87758%0.58SS**  trans-79.5-7.416952.50000112.8I11I11-T13 PolarHBondContact O-N 3.45Å
14K64.5Low67.6Low162 Ų162113.7 Ų113.770%0.70456%0.563SS**SBendtrans-88.1132.3-179.5-58.5178.7-178.4176.50110.4C12 S16C12-K14 PolarHBondContact SG-O 3.17Å; C12-K14 VanDerWaalsContact SG-O 3.39Å; K14-S16 PolarHBondContact O-N 2.62Å; K14-S16 PolarHBondContact O-OG 3.16Å
15S61.2Low69.7Low130 Ų130108.4 Ų108.491%0.90954%0.541SS*.  trans-6968.1171.144.70000111.1
16S62.9Low71.8Confident38 Ų38104.6 Ų104.627%0.26653%0.527SS..  trans-80.9139.5176.151.40000110.4K14 T18 C30K14-S16 PolarHBondContact O-N 2.62Å; K14-S16 PolarHBondContact O-OG 3.16Å; S16-T18 PolarHBondContact O-N 3.3Å; S16-C30 WeakPolarHBondContact OG-CB 3.48Å
17K67.2Low73.5Confident213 Ų21398.8 Ų98.893%0.92650%0.502SS*.SBendtrans-69.6-19.4-179.5-69.1-176.6-179.6179.60113.3
18T70.9Confident75.4Confident87 Ų8798.4 Ų98.453%0.53449%0.494SS..  trans-123.4109.6-176.852.30000109.3S16S16-T18 PolarHBondContact O-N 3.3Å
19V83.1Confident77.2Confident75 Ų7590.9 Ų90.946%0.45547%0.466SS..  trans-114.6123179.4178.90000108.6R28V19-R28 HydrophobicContact CG1-CB 3.6Å; V19-R28 HydrophobicContact CG1-CG 3.89Å
20Y87.8Confident78.7Confident134 Ų13482.5 Ų82.553%0.52544%0.438SS..EExtended strand (participates in β ladder)trans-95.1156.1172.1-59.8-85.1000110.1R28 Y29Y20-R28 WeakPolarHBondContact O-CA 3.43Å; Y20-Y29 VanDerWaalsContact CB-CZ 3.41Å; Y20-Y29 HydrophobicContact CD2-CE2 4.29Å; Y20-Y29 HydrophobicContact CG-CE2 4.18Å; Y20-Y29 PolarHBondContact N-O 3.01Å; Y20-Y29 PolarHBondContact O-N 2.99Å
21I87.8Confident79.8Confident95 Ų9582.5 Ų82.549%0.48743%0.431SS..EExtended strand (participates in β ladder)trans-120.8127.6-179.3-58.1178.5000108.7N26 V27 R28I21-N26 HydrophobicContact CG2-CB 4.29Å; I21-V27 WeakPolarHBondContact CA-O 3.21Å; I21-R28 HydrophobicContact CG1-CG 4.29Å
22C88.7Confident80.4Confident1 Ų185.8 Ų85.81%0.00745%0.452CS..  trans-67.6126.1174.21790000109.7R24 N26 V27 Y29 H40C22-R24 PolarHBondContact O-N 2.93Å; C22-N26 WeakPolarHBondContact O-CA 3.3Å; C22-N26 PolarHBondContact O-N 3.19Å; C22-V27 HydrophobicContact CB-CG1 3.8Å; C22-V27 PolarHBondContact N-O 3.28Å; C22-Y29 HydrophobicContact CB-CE1 4.33Å; C22-H40 WeakPolarHBondContact CB-NE2 3.48Å; C22-H40 PolarHBondContact SG-NE2 3.1Å
23P87.9Confident81.1Confident119 Ų11990.2 Ų90.277%0.77347%0.474SS*.THydrogen-bonded Turntrans-69.1-14.4-178.727.9-35.5000113.6
24R88Confident82.1Confident100 Ų10084.2 Ų84.238%0.37744%0.437SS..THydrogen-bonded Turntrans-90.4-41.5-176.6-71.9-175-100.3-146.3-7.7113.9C22 C43 F47C22-R24 PolarHBondContact O-N 2.93Å; R24-C43 PolarHBondContact NH2-O 3.2Å; R24-F47 VanDerWaalsContact NH2-CA 3.25Å
25C88.4Confident83.2Confident31 Ų3177.5 Ų77.521%0.20941%0.408CS..THydrogen-bonded Turntrans-124.7-0.1-175.264.50000113.6V27 H40C25-V27 PolarHBondContact O-N 3.37Å; C25-V27 VanDerWaalsContact O-N 3.16Å; C25-V27 VanDerWaalsContact SG-CG1 3.56Å; C25-H40 PolarHBondContact SG-CD2 3.33Å; C25-H40 PolarHBondContact SG-NE2 2.69Å
26N86Confident84.6Confident96 Ų9678.1 Ų78.151%0.51339%0.391SS..  trans60.619.7-179.2-57.781.4000114.7I21 C22I21-N26 HydrophobicContact CG2-CB 4.29Å; C22-N26 WeakPolarHBondContact O-CA 3.3Å; C22-N26 PolarHBondContact O-N 3.19Å
27V85.3Confident85.8Confident7 Ų779.8 Ų79.84%0.04239%0.394CS..  trans-71.5143.7175.181.40000111R9 I11 I21 C22 C25 H40R9-V27 VanDerWaalsContact O-CG2 3.27Å; R9-V27 WeakPolarHBondContact O-CG2 3.44Å; I11-V27 HydrophobicContact CD1-CB 4.26Å; I11-V27 HydrophobicContact CD1-CG1 3.59Å; I11-V27 HydrophobicContact CD1-CG2 3.61Å; I11-V27 HydrophobicContact CG1-CG2 3.63Å; I21-V27 WeakPolarHBondContact CA-O 3.21Å; C22-V27 HydrophobicContact CB-CG1 3.8Å; C22-V27 PolarHBondContact N-O 3.28Å; C25-V27 PolarHBondContact O-N 3.37Å; C25-V27 VanDerWaalsContact O-N 3.16Å; C25-V27 VanDerWaalsContact SG-CG1 3.56Å; V27-H40 WeakPolarHBondContact CG1-CD2 3.24Å; V27-H40 WeakPolarHBondContact CG1-NE2 3.12Å
28R87.5Confident86.7Confident147 Ų14774 Ų7456%0.55538%0.378SS*.EExtended strand (participates in β ladder)trans-90.8128.1177.4-68.9-173.6-172.799.5-1.4110.4I11 V19 Y20 I21I11-R28 PolarHBondContact N-O 2.73Å; V19-R28 HydrophobicContact CG1-CB 3.6Å; V19-R28 HydrophobicContact CG1-CG 3.89Å; Y20-R28 WeakPolarHBondContact O-CA 3.43Å; I21-R28 HydrophobicContact CG1-CG 4.29Å
29Y88.1Confident87.3Confident46 Ų4674.6 Ų74.618%0.1838%0.378CS..EExtended strand (participates in β ladder)trans-136.4150.1176.567.4-86000110.6Y20 C22 F35Y20-Y29 VanDerWaalsContact CB-CZ 3.41Å; Y20-Y29 HydrophobicContact CD2-CE2 4.29Å; Y20-Y29 HydrophobicContact CG-CE2 4.18Å; Y20-Y29 PolarHBondContact N-O 3.01Å; Y20-Y29 PolarHBondContact O-N 2.99Å; C22-Y29 HydrophobicContact CB-CE1 4.33Å; Y29-F35 HydrophobicContact CD1-CD2 4.16Å; Y29-F35 HydrophobicContact CD2-CB 3.88Å; Y29-F35 HydrophobicContact CD2-CD2 4.26Å; Y29-F35 AromaticContact CE1-CD2 3.87Å; Y29-F35 HydrophobicContact CE1-CD2 3.87Å; Y29-F35 HydrophobicContact CE1-CE2 4.43Å; Y29-F35 HydrophobicContact CE2-CB 4.13Å; Y29-F35 AromaticContact CE2-CD2 3.97Å; Y29-F35 HydrophobicContact CE2-CD2 3.97Å; Y29-F35 HydrophobicContact CE2-CG 4.43Å; Y29-F35 HydrophobicContact CG-CB 4.3Å; Y29-F35 HydrophobicContact CG-CD2 4.35Å; Y29-F35 AromaticContact CZ-CD2 3.77Å
30C88Confident87.5Confident22 Ų2271.3 Ų71.315%0.14936%0.358CS..SBendtrans-112.4-22.6-173.861.20000114C12 S16 C34C12-C30 HydrophobicContact CB-CB 3.84Å; C12-C30 WeakPolarHBondContact CB-SG 3.34Å; C12-C30 WeakPolarHBondContact SG-CB 3.34Å; C12-C30 CovalentContact SG-SG 2.06Å; C12-C30 PolarHBondContact SG-SG 3.25Å; S16-C30 WeakPolarHBondContact OG-CB 3.48Å; C30-C34 PolarHBondContact SG-SG 3.11Å
31S87.4Confident87.6Confident41 Ų4169.4 Ų69.429%0.28736%0.356SS..SBendtrans-143.5172.317971.90000110.4D33 C34 F35S31-D33 PolarHBondContact O-N 3.48Å; S31-D33 PolarHBondContact OG-N 3.29Å; S31-D33 PolarHBondContact OG-OD2 3.44Å; S31-D33 VanDerWaalsContact OG-OD2 3.07Å; S31-C34 PolarHBondContact O-N 3.02Å; S31-C34 PolarHBondContact OG-N 3.01Å; S31-F35 PolarHBondContact O-N 3.46Å
32V88.4Confident87.7Confident86 Ų8674 Ų7452%0.52137%0.367SS..Hα-helixtrans-59.5-34.6172.3179.50000111.1C34 F35 R36V32-C34 VanDerWaalsContact C-N 3.32Å; V32-C34 PolarHBondContact O-N 3.26Å; V32-F35 WeakPolarHBondContact O-CA 3.45Å; V32-F35 WeakPolarHBondContact O-CB 3.46Å; V32-F35 PolarHBondContact O-N 2.99Å; V32-F35 VanDerWaalsContact O-N 3.07Å; V32-R36 HydrophobicContact CG1-CG 4.34Å; V32-R36 WeakPolarHBondContact O-CG 3.45Å; V32-R36 PolarHBondContact O-N 2.66Å
33D87.2Confident87.8Confident122 Ų12274.8 Ų74.865%0.65237%0.373SS*.Hα-helixtrans-62.3-41.8176.6-42.4-57.9000111.4S31 F35 R36 H37S31-D33 PolarHBondContact O-N 3.48Å; S31-D33 PolarHBondContact OG-N 3.29Å; S31-D33 PolarHBondContact OG-OD2 3.44Å; S31-D33 VanDerWaalsContact OG-OD2 3.07Å; D33-F35 VanDerWaalsContact C-N 3.32Å; D33-R36 PolarHBondContact O-N 3Å; D33-H37 PolarHBondContact O-N 3.03Å; D33-H37 VanDerWaalsContact O-N 3.14Å
34C88Confident88Confident17 Ų1769.2 Ų69.212%0.11534%0.337CS..Hα-helixtrans-69.5-32.4174.3-66.60000111.5I11 C12 C30 S31 V32 R36I11-C34 HydrophobicContact CB-CB 4.37Å; I11-C34 VanDerWaalsContact CD1-O 3.24Å; I11-C34 WeakPolarHBondContact CD1-O 3.44Å; I11-C34 HydrophobicContact CG2-CB 3.97Å; I11-C34 VanDerWaalsContact CG2-O 3.29Å; I11-C34 WeakPolarHBondContact CG2-O 3.35Å; C12-C34 HydrophobicContact CB-CB 4.35Å; C12-C34 VanDerWaalsContact CB-SG 3.58Å; C30-C34 PolarHBondContact SG-SG 3.11Å; S31-C34 PolarHBondContact O-N 3.02Å; S31-C34 PolarHBondContact OG-N 3.01Å; V32-C34 VanDerWaalsContact C-N 3.32Å; V32-C34 PolarHBondContact O-N 3.26Å; C34-R36 VanDerWaalsContact C-N 3.29Å; C34-R36 PolarHBondContact O-N 3.11Å
35F88.1Confident88.2Confident21 Ų2170.4 Ų70.49%0.09235%0.347CS..Hα-helixtrans-65.5-34.9174.3-175-98.4000112.1Y29 S31 V32 D33 H40 S44 F47 Y48Y29-F35 HydrophobicContact CD1-CD2 4.16Å; Y29-F35 HydrophobicContact CD2-CB 3.88Å; Y29-F35 HydrophobicContact CD2-CD2 4.26Å; Y29-F35 AromaticContact CE1-CD2 3.87Å; Y29-F35 HydrophobicContact CE1-CD2 3.87Å; Y29-F35 HydrophobicContact CE1-CE2 4.43Å; Y29-F35 HydrophobicContact CE2-CB 4.13Å; Y29-F35 AromaticContact CE2-CD2 3.97Å; Y29-F35 HydrophobicContact CE2-CD2 3.97Å; Y29-F35 HydrophobicContact CE2-CG 4.43Å; Y29-F35 HydrophobicContact CG-CB 4.3Å; Y29-F35 HydrophobicContact CG-CD2 4.35Å; Y29-F35 AromaticContact CZ-CD2 3.77Å; S31-F35 PolarHBondContact O-N 3.46Å; V32-F35 WeakPolarHBondContact O-CA 3.45Å; V32-F35 WeakPolarHBondContact O-CB 3.46Å; V32-F35 PolarHBondContact O-N 2.99Å; V32-F35 VanDerWaalsContact O-N 3.07Å; D33-F35 VanDerWaalsContact C-N 3.32Å; F35-H40 AromaticContact CD2-CE1 3.6Å; F35-H40 AromaticContact CD2-ND1 3.86Å; F35-H40 AromaticContact CE2-CE1 3.47Å; F35-H40 VanDerWaalsContact CE2-CE1 3.47Å; F35-H40 WeakPolarHBondContact CE2-CE1 3.46Å; F35-H40 PolarHBondContact O-ND1 3.17Å; F35-S44 VanDerWaalsContact O-CB 3.27Å; F35-S44 WeakPolarHBondContact O-CB 3.4Å; F35-F47 HydrophobicContact CE1-CB 4.19Å; F35-F47 HydrophobicContact CE1-CD1 4.06Å; F35-F47 HydrophobicContact CE1-CG 4.29Å; F35-F47 HydrophobicContact CZ-CB 3.99Å; F35-F47 HydrophobicContact CZ-CD1 4.29Å; F35-F47 HydrophobicContact CZ-CG 4.1Å; F35-Y48 WeakPolarHBondContact CD1-OH 3.43Å
36R89.6Confident88.3Confident143 Ų14374.9 Ų74.954%0.5436%0.363SS..THydrogen-bonded Turntrans-88.51-179.3-69.1-178.8172.8174.2-1.4114.9V32 D33 C34 Y48V32-R36 HydrophobicContact CG1-CG 4.34Å; V32-R36 WeakPolarHBondContact O-CG 3.45Å; V32-R36 PolarHBondContact O-N 2.66Å; D33-R36 PolarHBondContact O-N 3Å; C34-R36 VanDerWaalsContact C-N 3.29Å; C34-R36 PolarHBondContact O-N 3.11Å; R36-Y48 HydrophobicContact CG-CE2 3.99Å; R36-Y48 WeakPolarHBondContact CG-OH 3.33Å; R36-Y48 PolarHBondContact NE-OH 3.46Å
37H87.8Confident88.7Confident72 Ų7274.7 Ų74.733%0.33336%0.357SS..SBendtrans-60.2147.6-177.7-164.9-96.3000111.4I11 D33 D39 H40 L41I11-H37 HydrophobicContact CG2-CB 3.25Å; I11-H37 VanDerWaalsContact CG2-CG 3.43Å; D33-H37 PolarHBondContact O-N 3.03Å; D33-H37 VanDerWaalsContact O-N 3.14Å; H37-D39 IonicContact CE1-OD2 3.95Å; H37-D39 PolarHBondContact CE1-OD2 2.91Å; H37-D39 PolarHBondContact ND1-N 2.74Å; H37-D39 IonicContact ND1-OD2 3.61Å; H37-D39 PolarHBondContact ND1-OD2 3.28Å; H37-D39 VanDerWaalsContact ND1-OD2 3.13Å; H37-D39 PolarHBondContact O-N 3.48Å; H37-D39 VanDerWaalsContact O-N 3.12Å; H37-H40 CarbonylContact O-C 3.56Å; H37-H40 WeakPolarHBondContact O-CA 3.26Å; H37-H40 PolarHBondContact O-N 2.89Å; H37-L41 PolarHBondContact O-N 3.06Å
38P85.9Confident89Confident91 Ų9177.7 Ų77.759%0.59137%0.369SS*.G310 helixtrans-50.5-37.6178.516.3-32.5000113.7H40 L41P38-H40 PolarHBondContact O-N 2.9Å; P38-L41 WeakPolarHBondContact O-CB 3.44Å; P38-L41 PolarHBondContact O-N 3.42Å; P38-L41 VanDerWaalsContact O-N 3.17Å
39D84.6Confident89.2Confident101 Ų10173.1 Ų73.154%0.5436%0.359SS..G310 helixtrans-63.9-14.1177.4-58.5-24.8000114.1F6 H37F6-D39 WeakPolarHBondContact CZ-O 3.41Å; H37-D39 IonicContact CE1-OD2 3.95Å; H37-D39 PolarHBondContact CE1-OD2 2.91Å; H37-D39 PolarHBondContact ND1-N 2.74Å; H37-D39 IonicContact ND1-OD2 3.61Å; H37-D39 PolarHBondContact ND1-OD2 3.28Å; H37-D39 VanDerWaalsContact ND1-OD2 3.13Å; H37-D39 PolarHBondContact O-N 3.48Å; H37-D39 VanDerWaalsContact O-N 3.12Å
40H88.2Confident89.4Confident5 Ų574.1 Ų74.12%0.02337%0.367CS..G310 helixtrans-124.518.3179.5-169.6-115.3000112.9I11 C22 C25 V27 F35 H37 P38 R42 C43 S44I11-H40 HydrophobicContact CD1-CB 3.33Å; I11-H40 HydrophobicContact CG1-CB 4.29Å; C22-H40 WeakPolarHBondContact CB-NE2 3.48Å; C22-H40 PolarHBondContact SG-NE2 3.1Å; C25-H40 PolarHBondContact SG-CD2 3.33Å; C25-H40 PolarHBondContact SG-NE2 2.69Å; V27-H40 WeakPolarHBondContact CG1-CD2 3.24Å; V27-H40 WeakPolarHBondContact CG1-NE2 3.12Å; F35-H40 AromaticContact CD2-CE1 3.6Å; F35-H40 AromaticContact CD2-ND1 3.86Å; F35-H40 AromaticContact CE2-CE1 3.47Å; F35-H40 VanDerWaalsContact CE2-CE1 3.47Å; F35-H40 WeakPolarHBondContact CE2-CE1 3.46Å; F35-H40 PolarHBondContact O-ND1 3.17Å; H37-H40 CarbonylContact O-C 3.56Å; H37-H40 WeakPolarHBondContact O-CA 3.26Å; H37-H40 PolarHBondContact O-N 2.89Å; P38-H40 PolarHBondContact O-N 2.9Å; H40-R42 VanDerWaalsContact C-N 3.32Å; H40-R42 PolarHBondContact O-N 3.46Å; H40-C43 WeakPolarHBondContact NE2-CB 3.49Å; H40-C43 PolarHBondContact O-N 3.31Å; H40-S44 PolarHBondContact O-N 3.09Å; H40-S44 PolarHBondContact O-OG 3.26Å
41L89Confident89.6Confident94 Ų9475.8 Ų75.849%0.49238%0.379SS..Hα-helixtrans-58.5-44-176.8-158.669.7000111.7H37 P38 C43 S44 E45H37-L41 PolarHBondContact O-N 3.06Å; P38-L41 WeakPolarHBondContact O-CB 3.44Å; P38-L41 PolarHBondContact O-N 3.42Å; P38-L41 VanDerWaalsContact O-N 3.17Å; L41-C43 PolarHBondContact O-N 2.95Å; L41-C43 VanDerWaalsContact O-N 3.11Å; L41-S44 WeakPolarHBondContact CA-OG 3.11Å; L41-S44 PolarHBondContact O-N 3.35Å; L41-S44 PolarHBondContact O-OG 2.87Å; L41-S44 VanDerWaalsContact O-OG 3.13Å; L41-E45 WeakPolarHBondContact O-CB 3.43Å; L41-E45 PolarHBondContact O-N 3.4Å
42R89.2Confident89.8Confident191 Ų19178 Ų7872%0.72139%0.39SS*.Hα-helixtrans-55-35.7179.9-171.9177.5-179.1-178.83.6114E4 H40 K46E4-R42 IonicContact OE2-NH1 3.28Å; E4-R42 PolarHBondContact OE2-NH1 3.38Å; H40-R42 VanDerWaalsContact C-N 3.32Å; H40-R42 PolarHBondContact O-N 3.46Å; R42-K46 WeakPolarHBondContact O-CB 3.34Å
43C90.8Very high89.9Confident19 Ų1979.3 Ų79.313%0.12839%0.389CS..Hα-helixtrans-89.9-36.3-179.6-75.50000112.6R24 H40 L41 F47R24-C43 PolarHBondContact NH2-O 3.2Å; H40-C43 WeakPolarHBondContact NE2-CB 3.49Å; H40-C43 PolarHBondContact O-N 3.31Å; L41-C43 PolarHBondContact O-N 2.95Å; L41-C43 VanDerWaalsContact O-N 3.11Å; C43-F47 PolarHBondContact O-N 2.83Å
44S92Very high90.1Very high2 Ų277.9 Ų77.91%0.01438%0.382CS..Hα-helixtrans-71.4-42.8178.3560000111.8F35 H40 L41 K46 F47 Y48F35-S44 VanDerWaalsContact O-CB 3.27Å; F35-S44 WeakPolarHBondContact O-CB 3.4Å; H40-S44 PolarHBondContact O-N 3.09Å; H40-S44 PolarHBondContact O-OG 3.26Å; L41-S44 WeakPolarHBondContact CA-OG 3.11Å; L41-S44 PolarHBondContact O-N 3.35Å; L41-S44 PolarHBondContact O-OG 2.87Å; L41-S44 VanDerWaalsContact O-OG 3.13Å; S44-K46 PolarHBondContact O-N 3.35Å; S44-F47 WeakPolarHBondContact O-CA 3.46Å; S44-F47 VanDerWaalsContact O-CB 3.26Å; S44-F47 WeakPolarHBondContact O-CB 3.41Å; S44-F47 PolarHBondContact O-N 2.91Å; S44-F47 VanDerWaalsContact O-N 3.1Å; S44-Y48 WeakPolarHBondContact O-CD2 3.45Å; S44-Y48 PolarHBondContact O-N 3.23Å
45E92.4Very high90.2Very high125 Ų12583.2 Ų83.258%0.58441%0.405SS*.Hα-helixtrans-59.2-48.4173.8-174.7-178.4-161.700111.3L41 F47 Y48 S49L41-E45 WeakPolarHBondContact O-CB 3.43Å; L41-E45 PolarHBondContact O-N 3.4Å; E45-F47 PolarHBondContact O-N 3.38Å; E45-Y48 PolarHBondContact O-N 2.94Å; E45-S49 VanDerWaalsContact O-CB 3.25Å; E45-S49 WeakPolarHBondContact O-CB 3.4Å; E45-S49 PolarHBondContact O-N 3.01Å
46K91.9Very high90.3Very high125 Ų12587 Ų8754%0.54343%0.425SS..Hα-helixtrans-63-29.6176.1-167.1174.1-179.1170.80112.5R42 S44 N50R42-K46 WeakPolarHBondContact O-CB 3.34Å; S44-K46 PolarHBondContact O-N 3.35Å; K46-N50 WeakPolarHBondContact O-CB 3.47Å; K46-N50 PolarHBondContact O-N 3.17Å; K46-N50 PolarHBondContact O-ND2 2.98Å; K46-N50 PolarHBondContact O-OD1 2.8Å
47F92.5Very high90.3Very high91 Ų9187.5 Ų87.540%0.39943%0.432SS..Hα-helixtrans-65.5-55.1171.4-177.8-104.9000110.8R24 F35 C43 S44 E45 S49 N50 C51R24-F47 VanDerWaalsContact NH2-CA 3.25Å; F35-F47 HydrophobicContact CE1-CB 4.19Å; F35-F47 HydrophobicContact CE1-CD1 4.06Å; F35-F47 HydrophobicContact CE1-CG 4.29Å; F35-F47 HydrophobicContact CZ-CB 3.99Å; F35-F47 HydrophobicContact CZ-CD1 4.29Å; F35-F47 HydrophobicContact CZ-CG 4.1Å; C43-F47 PolarHBondContact O-N 2.83Å; S44-F47 WeakPolarHBondContact O-CA 3.46Å; S44-F47 VanDerWaalsContact O-CB 3.26Å; S44-F47 WeakPolarHBondContact O-CB 3.41Å; S44-F47 PolarHBondContact O-N 2.91Å; S44-F47 VanDerWaalsContact O-N 3.1Å; E45-F47 PolarHBondContact O-N 3.38Å; F47-S49 VanDerWaalsContact C-N 3.34Å; F47-S49 PolarHBondContact O-N 3.45Å; F47-N50 PolarHBondContact O-N 3.2Å; F47-C51 PolarHBondContact O-N 3Å; F47-C51 PolarHBondContact O-SG 3.18Å
48Y92.6Very high90.1Very high71 Ų7188 Ų8828%0.27844%0.443SS..Hα-helixtrans-62.3-42.8-177.8-62.2-47.9000112.3F35 R36 S44 E45 N50 C51 V52F35-Y48 WeakPolarHBondContact CD1-OH 3.43Å; R36-Y48 HydrophobicContact CG-CE2 3.99Å; R36-Y48 WeakPolarHBondContact CG-OH 3.33Å; R36-Y48 PolarHBondContact NE-OH 3.46Å; S44-Y48 WeakPolarHBondContact O-CD2 3.45Å; S44-Y48 PolarHBondContact O-N 3.23Å; E45-Y48 PolarHBondContact O-N 2.94Å; Y48-N50 VanDerWaalsContact C-N 3.35Å; Y48-N50 PolarHBondContact O-N 3.39Å; Y48-C51 WeakPolarHBondContact O-CB 3.37Å; Y48-C51 PolarHBondContact O-N 2.82Å; Y48-C51 VanDerWaalsContact O-N 3.17Å; Y48-V52 WeakPolarHBondContact O-CG2 3.25Å; Y48-V52 PolarHBondContact O-N 3.49Å
49S92.3Very high89.8Confident50 Ų5088.1 Ų88.135%0.3544%0.438SS..Hα-helixtrans-56.3-48.4175179.30000111.3E45 F47 C51 V52 F53E45-S49 VanDerWaalsContact O-CB 3.25Å; E45-S49 WeakPolarHBondContact O-CB 3.4Å; E45-S49 PolarHBondContact O-N 3.01Å; F47-S49 VanDerWaalsContact C-N 3.34Å; F47-S49 PolarHBondContact O-N 3.45Å; S49-C51 PolarHBondContact O-N 2.64Å; S49-V52 PolarHBondContact O-N 2.99Å; S49-F53 WeakPolarHBondContact O-CD2 3.41Å; S49-F53 PolarHBondContact O-N 2.9Å; S49-F53 VanDerWaalsContact OG-CE2 3.28Å; S49-F53 WeakPolarHBondContact OG-CE2 3.23Å
50N92.5Very high89.3Confident68 Ų6888.7 Ų88.736%0.36445%0.447SS..Hα-helixtrans-60.6-44175.9-73.4-2.1000112.1K46 F47 Y48 V52 F53 D54K46-N50 WeakPolarHBondContact O-CB 3.47Å; K46-N50 PolarHBondContact O-N 3.17Å; K46-N50 PolarHBondContact O-ND2 2.98Å; K46-N50 PolarHBondContact O-OD1 2.8Å; F47-N50 PolarHBondContact O-N 3.2Å; Y48-N50 VanDerWaalsContact C-N 3.35Å; Y48-N50 PolarHBondContact O-N 3.39Å; N50-V52 VanDerWaalsContact C-N 3.3Å; N50-V52 PolarHBondContact O-N 2.74Å; N50-F53 PolarHBondContact O-N 2.87Å; N50-D54 WeakPolarHBondContact O-CB 3.37Å; N50-D54 PolarHBondContact O-N 3.35Å
51C91.4Very high88Confident57 Ų5796.1 Ų96.139%0.38548%0.482SS..Hα-helixtrans-57.9-43.4176.6-650000111.8F47 Y48 S49 D54 E55F47-C51 PolarHBondContact O-N 3Å; F47-C51 PolarHBondContact O-SG 3.18Å; Y48-C51 WeakPolarHBondContact O-CB 3.37Å; Y48-C51 PolarHBondContact O-N 2.82Å; Y48-C51 VanDerWaalsContact O-N 3.17Å; S49-C51 PolarHBondContact O-N 2.64Å; C51-D54 PolarHBondContact O-N 3.24Å; C51-E55 WeakPolarHBondContact O-CB 3.4Å; C51-E55 PolarHBondContact O-N 3.19Å
52V91Very high86.4Confident87 Ų8797.1 Ų97.153%0.52749%0.494SS..Hα-helixtrans-64.1-45.3176.1173.50000110.9Y48 S49 N50 D54 E55 L56Y48-V52 WeakPolarHBondContact O-CG2 3.25Å; Y48-V52 PolarHBondContact O-N 3.49Å; S49-V52 PolarHBondContact O-N 2.99Å; N50-V52 VanDerWaalsContact C-N 3.3Å; N50-V52 PolarHBondContact O-N 2.74Å; V52-D54 VanDerWaalsContact C-N 3.35Å; V52-D54 PolarHBondContact O-N 3.42Å; V52-E55 PolarHBondContact O-N 2.9Å; V52-L56 HydrophobicContact CG1-CD1 4.01Å; V52-L56 HydrophobicContact CG1-CG 4.38Å; V52-L56 WeakPolarHBondContact O-CB 3.25Å; V52-L56 VanDerWaalsContact O-CG 3.26Å; V52-L56 WeakPolarHBondContact O-CG 3.49Å; V52-L56 PolarHBondContact O-N 3.27Å
53F91.1Very high84.6Confident114 Ų11492.2 Ų92.250%0.549%0.489SS..Hα-helixtrans-63.7-38.7177.9-80.9-62.7000113.1S49 N50 L56 K57S49-F53 WeakPolarHBondContact O-CD2 3.41Å; S49-F53 PolarHBondContact O-N 2.9Å; S49-F53 VanDerWaalsContact OG-CE2 3.28Å; S49-F53 WeakPolarHBondContact OG-CE2 3.23Å; N50-F53 PolarHBondContact O-N 2.87Å; F53-L56 PolarHBondContact O-N 3.06Å; F53-K57 VanDerWaalsContact O-CG 3.24Å; F53-K57 WeakPolarHBondContact O-CG 3.28Å; F53-K57 PolarHBondContact O-N 2.8Å
54D91.5Very high82.6Confident92 Ų92100.3 Ų100.349%0.49252%0.522SS..Hα-helixtrans-69.3-39.5178.9-68.3-21.2000110.7N50 C51 V52 K57 S58N50-D54 WeakPolarHBondContact O-CB 3.37Å; N50-D54 PolarHBondContact O-N 3.35Å; C51-D54 PolarHBondContact O-N 3.24Å; V52-D54 VanDerWaalsContact C-N 3.35Å; V52-D54 PolarHBondContact O-N 3.42Å; D54-K57 PolarHBondContact O-N 3.06Å; D54-K57 IonicContact OD1-NZ 3.24Å; D54-S58 PolarHBondContact O-N 2.86Å
55E91.1Very high80.7Confident129 Ų129103.9 Ų103.960%0.60354%0.543SS*.Hα-helixtrans-61.1-46.8171.8-164.466.2-165.300110.9C51 V52 K57 S58 L59C51-E55 WeakPolarHBondContact O-CB 3.4Å; C51-E55 PolarHBondContact O-N 3.19Å; V52-E55 PolarHBondContact O-N 2.9Å; E55-K57 VanDerWaalsContact C-N 3.3Å; E55-K57 PolarHBondContact O-N 3.21Å; E55-S58 PolarHBondContact O-N 2.89Å; E55-S58 VanDerWaalsContact O-N 3.1Å; E55-S58 PolarHBondContact O-OG 3.45Å; E55-L59 PolarHBondContact O-N 3.45Å; E55-L59 VanDerWaalsContact O-N 3.17Å
56L90Very high78.4Confident100 Ų100103 Ų10352%0.52455%0.547SS..Hα-helixtrans-62-32.8177.5-74.8176.2000113.6V52 F53 L59V52-L56 HydrophobicContact CG1-CD1 4.01Å; V52-L56 HydrophobicContact CG1-CG 4.38Å; V52-L56 WeakPolarHBondContact O-CB 3.25Å; V52-L56 VanDerWaalsContact O-CG 3.26Å; V52-L56 WeakPolarHBondContact O-CG 3.49Å; V52-L56 PolarHBondContact O-N 3.27Å; F53-L56 PolarHBondContact O-N 3.06Å; L56-L59 HydrophobicContact CD2-CD1 3.85Å; L56-L59 WeakPolarHBondContact O-CB 3.41Å
57K87.8Confident76.4Confident154 Ų154103.9 Ų103.967%0.6756%0.558SS**Hα-helixtrans-76.7-27.7174.7-72.7168.3-169.3164.70112.9F53 D54 E55 L59F53-K57 VanDerWaalsContact O-CG 3.24Å; F53-K57 WeakPolarHBondContact O-CG 3.28Å; F53-K57 PolarHBondContact O-N 2.8Å; D54-K57 PolarHBondContact O-N 3.06Å; D54-K57 IonicContact OD1-NZ 3.24Å; E55-K57 VanDerWaalsContact C-N 3.3Å; E55-K57 PolarHBondContact O-N 3.21Å; K57-L59 VanDerWaalsContact C-N 3.26Å
58S83.5Confident74.8Confident81 Ų81108.1 Ų108.157%0.56657%0.572SS**Hα-helixtrans-74.9-20.7176.479.30000112.2D54 E55D54-S58 PolarHBondContact O-N 2.86Å; E55-S58 PolarHBondContact O-N 2.89Å; E55-S58 VanDerWaalsContact O-N 3.1Å; E55-S58 PolarHBondContact O-OG 3.45Å
59L79.7Confident72.8Confident95 Ų95112.4 Ų112.450%0.49760%0.6SS.*SBendtrans-60.8136.3167.2-65.8170.5000108.8E55 L56 K57 E61E55-L59 PolarHBondContact O-N 3.45Å; E55-L59 VanDerWaalsContact O-N 3.17Å; L56-L59 HydrophobicContact CD2-CD1 3.85Å; L56-L59 WeakPolarHBondContact O-CB 3.41Å; K57-L59 VanDerWaalsContact C-N 3.26Å; L59-E61 PolarHBondContact O-N 3.28Å
60P74.5Confident71.3Confident112 Ų112117.4 Ų117.473%0.72762%0.622SS**PPolyproline II helixtrans-55.7131.2174.223.9-32.1000108.7
61E62.1Low69.6Low162 Ų162117.3 Ų117.376%0.75763%0.625SS**PPolyproline II helixtrans-47.1144.3170.6-66.4-166156.600108.8L59 S63L59-E61 PolarHBondContact O-N 3.28Å; E61-S63 PolarHBondContact O-N 3.44Å; E61-S63 PolarHBondContact O-OG 2.8Å
62P55.1Low68.1Low115 Ų115118.8 Ų118.875%0.74763%0.632SS**  trans-68.561.4173.830.7-35.6000110.4K64 V65P62-K64 VanDerWaalsContact C-N 3.34Å; P62-K64 PolarHBondContact O-N 3.44Å; P62-K64 VanDerWaalsContact O-N 3.16Å; P62-V65 HydrophobicContact CB-CG2 4.34Å
63S50.4Low66.7Low87 Ų87117.3 Ų117.361%0.60863%0.629SS**SBendtrans-81.385.9169.152.20000106.1E61 V65E61-S63 PolarHBondContact O-N 3.44Å; E61-S63 PolarHBondContact O-OG 2.8Å; S63-V65 PolarHBondContact O-N 2.94Å
64K49.5Very low65.2Low190 Ų190114.8 Ų114.883%0.82663%0.626SS**  trans56.754.5170.8-52.6177.7-177.7179.20113.8P62 T66P62-K64 VanDerWaalsContact C-N 3.34Å; P62-K64 PolarHBondContact O-N 3.44Å; P62-K64 VanDerWaalsContact O-N 3.16Å; K64-T66 PolarHBondContact O-N 3.17Å
65V51.7Low63.8Low76 Ų76113 Ų11346%0.46162%0.616SS.*  trans-77.481161.2-76.20000108.5P62 S63 N67 Y68P62-V65 HydrophobicContact CB-CG2 4.34Å; S63-V65 PolarHBondContact O-N 2.94Å; V65-N67 PolarHBondContact O-N 3.21Å; V65-Y68 HydrophobicContact CB-CD2 3.94Å; V65-Y68 HydrophobicContact CB-CE2 3.61Å; V65-Y68 HydrophobicContact CG1-CD2 4.1Å; V65-Y68 HydrophobicContact CG1-CE2 3.29Å
66T44Very low62.3Low108 Ų108112 Ų11266%0.66361%0.614SS**  trans-67.3119.3157.455.10000107K64K64-T66 PolarHBondContact O-N 3.17Å
67N49.4Very low61Low143 Ų143116.4 Ų116.477%0.76562%0.624SS**SBendtrans76.556.6167.1-44.5-34.2000117V65V65-N67 PolarHBondContact O-N 3.21Å
68Y58.9Low59.8Low179 Ų179115 Ų11570%0.70262%0.618SS**  trans-120.4118.1131.8-28.9-63.3000104.4V65 L70V65-Y68 HydrophobicContact CB-CD2 3.94Å; V65-Y68 HydrophobicContact CB-CE2 3.61Å; V65-Y68 HydrophobicContact CG1-CD2 4.1Å; V65-Y68 HydrophobicContact CG1-CE2 3.29Å; Y68-L70 PolarHBondContact O-N 3.26Å
69D52.4Low58.5Low162 Ų162117.1 Ų117.187%0.86662%0.623SS**  trans-60.889176.8-69.4-51000108.4P71D69-P71 VanDerWaalsContact O-CD 3.3Å; D69-P71 WeakPolarHBondContact O-CD 3.43Å
70L60.8Low57.3Low154 Ų154115 Ų11581%0.80662%0.619SS**PPolyproline II helixtrans-66.5118.3166.8-164.474.8000104.9Y68 T72Y68-L70 PolarHBondContact O-N 3.26Å; L70-T72 PolarHBondContact O-N 3.36Å
71P56.8Low56.4Low67 Ų67114.6 Ų114.644%0.43562%0.619SS.*PPolyproline II helixtrans-53.8120.3-177.4-24.733.4000108.6D69 D75 L76D69-P71 VanDerWaalsContact O-CD 3.3Å; D69-P71 WeakPolarHBondContact O-CD 3.43Å; P71-D75 HydrophobicContact CB-CB 4.04Å; P71-L76 HydrophobicContact CB-CD1 4.27Å; P71-L76 HydrophobicContact CB-CG 4.07Å
72T59.8Low56.2Low87 Ų87110.9 Ų110.953%0.53462%0.616SS.*PPolyproline II helixtrans-57155.7171.4-46.70000107.3L70 S74 D75 L76L70-T72 PolarHBondContact O-N 3.36Å; T72-S74 PolarHBondContact O-N 3.46Å; T72-D75 WeakPolarHBondContact CB-OD2 3.42Å; T72-D75 PolarHBondContact N-OD2 2.84Å; T72-D75 VanDerWaalsContact N-OD2 3.14Å; T72-D75 WeakPolarHBondContact O-CA 3.25Å; T72-D75 PolarHBondContact O-N 3.23Å; T72-D75 PolarHBondContact OG1-OD2 3.38Å; T72-L76 PolarHBondContact O-N 3.12Å
73A61.7Low56.3Low56 Ų56111 Ų11146%0.46362%0.615SS.*Hα-helixtrans-48.9-33.9169.500000111.4W77A73-W77 WeakPolarHBondContact O-CB 3.5Å; A73-W77 PolarHBondContact O-N 2.65Å
74S59.6Low56.6Low62 Ų62113.6 Ų113.643%0.43462%0.622SS.*Hα-helixtrans-64.6-32.6171.4-1760000115.3T72 K78T72-S74 PolarHBondContact O-N 3.46Å; S74-K78 WeakPolarHBondContact O-CG 3.31Å; S74-K78 PolarHBondContact O-N 3.19Å
75D62.2Low57.1Low54 Ų54109.8 Ų109.829%0.28961%0.614SS.*Hα-helixtrans-83.8-34.9178.7-58.2-48.6000111P71 T72 W77 K78 D79P71-D75 HydrophobicContact CB-CB 4.04Å; T72-D75 WeakPolarHBondContact CB-OD2 3.42Å; T72-D75 PolarHBondContact N-OD2 2.84Å; T72-D75 VanDerWaalsContact N-OD2 3.14Å; T72-D75 WeakPolarHBondContact O-CA 3.25Å; T72-D75 PolarHBondContact O-N 3.23Å; T72-D75 PolarHBondContact OG1-OD2 3.38Å; D75-W77 PolarHBondContact O-N 3.01Å; D75-K78 PolarHBondContact O-N 3.09Å; D75-K78 IonicContact OD1-NZ 2.87Å; D75-K78 PolarHBondContact OD1-NZ 3.49Å; D75-D79 PolarHBondContact O-N 2.91Å
76L58.9Low57.5Low107 Ų107109.7 Ų109.756%0.5661%0.611SS**Hα-helixtrans-58.4-35.5165.6-93.3148.1000112.2P71 T72 A80P71-L76 HydrophobicContact CB-CD1 4.27Å; P71-L76 HydrophobicContact CB-CG 4.07Å; T72-L76 PolarHBondContact O-N 3.12Å; L76-A80 WeakPolarHBondContact O-CB 3.24Å; L76-A80 PolarHBondContact O-N 3.49Å
77W63.2Low58.6Low193 Ų193109 Ų10973%0.73160%0.6SS**Hα-helixtrans-78.5-23.2177.4-62.9-9.5000113.7A73 D75 S81A73-W77 WeakPolarHBondContact O-CB 3.5Å; A73-W77 PolarHBondContact O-N 2.65Å; D75-W77 PolarHBondContact O-N 3.01Å; W77-S81 PolarHBondContact O-N 2.91Å
78K61.1Low59.6Low124 Ų124110 Ų11054%0.53960%0.6SS.*Hα-helixtrans-68.7-41.1172-76.1171.4-167.2154.90111.2S74 D75 S81S74-K78 WeakPolarHBondContact O-CG 3.31Å; S74-K78 PolarHBondContact O-N 3.19Å; D75-K78 PolarHBondContact O-N 3.09Å; D75-K78 IonicContact OD1-NZ 2.87Å; D75-K78 PolarHBondContact OD1-NZ 3.49Å; K78-S81 WeakPolarHBondContact O-CB 3.39Å; K78-S81 PolarHBondContact O-N 3.26Å; K78-S81 PolarHBondContact O-OG 3.12Å
79D57.1Low60.3Low126 Ų126110 Ų11067%0.67460%0.599SS**Hα-helixtrans-79.6-23.6176.8-67.6-15.4000112.5D75 S81 A82D75-D79 PolarHBondContact O-N 2.91Å; D79-S81 PolarHBondContact O-N 3.42Å; D79-A82 WeakPolarHBondContact O-CB 3.5Å; D79-A82 PolarHBondContact O-N 2.98Å
80A55.3Low61.6Low50 Ų50106.6 Ų106.641%0.41358%0.578SS.*Hα-helixtrans-65.8-19.217100000113.2L76 A82 V83L76-A80 WeakPolarHBondContact O-CB 3.24Å; L76-A80 PolarHBondContact O-N 3.49Å; A80-A82 PolarHBondContact O-N 3.02Å; A80-V83 WeakPolarHBondContact O-CB 3.43Å; A80-V83 PolarHBondContact O-N 3.07Å
81S55.6Low62.2Low104 Ų104103.6 Ų103.673%0.72756%0.562SS**THydrogen-bonded Turntrans-66.5-15169.674.80000113.2W77 K78 D79W77-S81 PolarHBondContact O-N 2.91Å; K78-S81 WeakPolarHBondContact O-CB 3.39Å; K78-S81 PolarHBondContact O-N 3.26Å; K78-S81 PolarHBondContact O-OG 3.12Å; D79-S81 PolarHBondContact O-N 3.42Å
82A56.9Low63.1Low85 Ų85105 Ų10570%0.70257%0.566SS**THydrogen-bonded Turntrans-93.94171.500000113.3D79 A80 D84D79-A82 WeakPolarHBondContact O-CB 3.5Å; D79-A82 PolarHBondContact O-N 2.98Å; A80-A82 PolarHBondContact O-N 3.02Å; A82-D84 VanDerWaalsContact C-N 3.28Å; A82-D84 PolarHBondContact O-N 2.85Å; A82-D84 VanDerWaalsContact O-N 3.11Å
83V56.7Low64.1Low118 Ų118107.7 Ų107.772%0.71557%0.572SS**SBendtrans-79.291.9160.5-177.10000106.3A80 V85A80-V83 WeakPolarHBondContact O-CB 3.43Å; A80-V83 PolarHBondContact O-N 3.07Å; V83-V85 PolarHBondContact O-N 3.43Å; V83-V85 VanDerWaalsContact O-N 3.11Å
84D57.4Low65Low140 Ų140110 Ų11075%0.74958%0.575SS**  trans-46111.4179.7-159.316.1000111.5A82 L86A82-D84 VanDerWaalsContact C-N 3.28Å; A82-D84 PolarHBondContact O-N 2.85Å; A82-D84 VanDerWaalsContact O-N 3.11Å; D84-L86 PolarHBondContact O-N 2.82Å
85V59.5Low65.6Low110 Ų110110.4 Ų110.467%0.66757%0.572SS**  trans21.985.1142.6-166.70000113.7V83 E87V83-V85 PolarHBondContact O-N 3.43Å; V83-V85 VanDerWaalsContact O-N 3.11Å; V85-E87 PolarHBondContact O-N 2.94Å; V85-E87 VanDerWaalsContact O-N 3.09Å
86L59.6Low66.4Low74 Ų74111 Ų11139%0.38759%0.585SS.*  trans-60.1116.1148.2-16275.3000105.1D84 E88 Q90 L91 M94D84-L86 PolarHBondContact O-N 2.82Å; L86-E88 PolarHBondContact O-N 3.3Å; L86-Q90 HydrophobicContact CD1-CB 3.7Å; L86-Q90 HydrophobicContact CD1-CG 4.33Å; L86-Q90 HydrophobicContact CD2-CB 3.9Å; L86-Q90 HydrophobicContact CG-CB 3.46Å; L86-Q90 VanDerWaalsContact CG-CB 3.46Å; L86-L91 HydrophobicContact CD2-CB 4.06Å; L86-L91 HydrophobicContact CD2-CD1 3.61Å; L86-L91 HydrophobicContact CD2-CG 4.45Å; L86-M94 HydrophobicContact CD2-SD 3.68Å
87E68.7Low67.2Low93 Ų93110.7 Ų110.744%0.43559%0.591SS.*  trans-51.1139.5178.2-71.5-175173.100108V85 R89 Q90 L91V85-E87 PolarHBondContact O-N 2.94Å; V85-E87 VanDerWaalsContact O-N 3.09Å; E87-R89 CarbonylContact O-C 3.56Å; E87-R89 PolarHBondContact O-N 3.22Å; E87-R89 IonicContact OE1-NH2 2.64Å; E87-R89 IonicContact OE2-CZ 3.14Å; E87-R89 VanDerWaalsContact OE2-CZ 3.28Å; E87-R89 IonicContact OE2-NE 3.29Å; E87-R89 PolarHBondContact OE2-NE 3.25Å; E87-R89 IonicContact OE2-NH2 3.13Å; E87-R89 PolarHBondContact OE2-NH2 2.94Å; E87-Q90 WeakPolarHBondContact O-CA 3.49Å; E87-Q90 WeakPolarHBondContact O-CB 3.04Å; E87-Q90 PolarHBondContact O-N 2.89Å; E87-L91 PolarHBondContact O-N 3.48Å
88E70.5Confident67.4Low165 Ų165107.6 Ų107.677%0.77159%0.588SS**Hα-helixtrans-47.5-35.8-177.9-66.3177.4162.300111.6L86 Q90 L91 D92L86-E88 PolarHBondContact O-N 3.3Å; E88-Q90 PolarHBondContact O-N 3.38Å; E88-L91 WeakPolarHBondContact O-CB 3.17Å; E88-L91 PolarHBondContact O-N 2.79Å; E88-D92 VanDerWaalsContact O-CG 3.28Å; E88-D92 PolarHBondContact O-N 3.21Å
89R73Confident67.7Low178 Ų178103.8 Ų103.867%0.67258%0.584SS**Hα-helixtrans-59.3-39.9174.4-57.7-172.1-62.2141.9-6.3114.8E87 E93E87-R89 CarbonylContact O-C 3.56Å; E87-R89 PolarHBondContact O-N 3.22Å; E87-R89 IonicContact OE1-NH2 2.64Å; E87-R89 IonicContact OE2-CZ 3.14Å; E87-R89 VanDerWaalsContact OE2-CZ 3.28Å; E87-R89 IonicContact OE2-NE 3.29Å; E87-R89 PolarHBondContact OE2-NE 3.25Å; E87-R89 IonicContact OE2-NH2 3.13Å; E87-R89 PolarHBondContact OE2-NH2 2.94Å; R89-E93 WeakPolarHBondContact O-CB 3.27Å; R89-E93 PolarHBondContact O-N 3.18Å
90Q78.7Confident68.2Low91 Ų91100.5 Ų100.543%0.42557%0.568SS.*Hα-helixtrans-74.2-32.8177.3-81.4-178.4-37.400111.1L86 E87 E88 E93 M94L86-Q90 HydrophobicContact CD1-CB 3.7Å; L86-Q90 HydrophobicContact CD1-CG 4.33Å; L86-Q90 HydrophobicContact CD2-CB 3.9Å; L86-Q90 HydrophobicContact CG-CB 3.46Å; L86-Q90 VanDerWaalsContact CG-CB 3.46Å; E87-Q90 WeakPolarHBondContact O-CA 3.49Å; E87-Q90 WeakPolarHBondContact O-CB 3.04Å; E87-Q90 PolarHBondContact O-N 2.89Å; E88-Q90 PolarHBondContact O-N 3.38Å; Q90-E93 PolarHBondContact O-N 3.1Å; Q90-M94 WeakPolarHBondContact O-CB 3.34Å; Q90-M94 WeakPolarHBondContact O-CG 3.21Å; Q90-M94 PolarHBondContact O-N 3.06Å
91L74Confident68.6Low92 Ų92101.4 Ų101.448%0.48257%0.566SS.*Hα-helixtrans-66.6-43.2173.3-154.376.8000110.5L86 E87 E88 M94 L95L86-L91 HydrophobicContact CD2-CB 4.06Å; L86-L91 HydrophobicContact CD2-CD1 3.61Å; L86-L91 HydrophobicContact CD2-CG 4.45Å; E87-L91 PolarHBondContact O-N 3.48Å; E88-L91 WeakPolarHBondContact O-CB 3.17Å; E88-L91 PolarHBondContact O-N 2.79Å; L91-M94 PolarHBondContact O-N 3.13Å; L91-L95 WeakPolarHBondContact O-CB 3.48Å; L91-L95 WeakPolarHBondContact O-CG 3.16Å; L91-L95 PolarHBondContact O-N 2.95Å
92D76.4Confident68.8Low97 Ų97101.3 Ų101.352%0.51957%0.572SS.*Hα-helixtrans-61.5-43.1174.4-69.3-23.2000111.9E88 L95 A96E88-D92 VanDerWaalsContact O-CG 3.28Å; E88-D92 PolarHBondContact O-N 3.21Å; D92-L95 PolarHBondContact O-N 3.03Å; D92-A96 VanDerWaalsContact O-CB 3.25Å; D92-A96 WeakPolarHBondContact O-CB 3.26Å; D92-A96 PolarHBondContact O-N 3.38Å
93E80.2Confident69Low142 Ų142103.8 Ų103.866%0.66457%0.573SS**Hα-helixtrans-64.5-41.7177.2-173.3171.8-164.300111.8R89 Q90 A96 S97R89-E93 WeakPolarHBondContact O-CB 3.27Å; R89-E93 PolarHBondContact O-N 3.18Å; Q90-E93 PolarHBondContact O-N 3.1Å; E93-A96 PolarHBondContact O-N 3.02Å; E93-S97 WeakPolarHBondContact O-CB 3.47Å; E93-S97 PolarHBondContact O-N 3.34Å
94M79.8Confident69.3Low104 Ų104101.7 Ų101.751%0.51256%0.558SS.*Hα-helixtrans-64.3-45.7174.2-76.5-175.860.900111.9L86 Q90 L91 A96 S97 L98L86-M94 HydrophobicContact CD2-SD 3.68Å; Q90-M94 WeakPolarHBondContact O-CB 3.34Å; Q90-M94 WeakPolarHBondContact O-CG 3.21Å; Q90-M94 PolarHBondContact O-N 3.06Å; L91-M94 PolarHBondContact O-N 3.13Å; M94-A96 VanDerWaalsContact C-N 3.35Å; M94-A96 PolarHBondContact O-N 2.97Å; M94-S97 PolarHBondContact O-N 2.68Å; M94-S97 PolarHBondContact O-OG 2.9Å; M94-L98 PolarHBondContact O-N 3.44Å; M94-L98 VanDerWaalsContact O-N 3.09Å
95L73.2Confident69.6Low72 Ų72100.2 Ų100.238%0.37755%0.55SS..Hα-helixtrans-62-43177-76.5169.3000111.6L91 D92 S97 L98 G99 V100L91-L95 WeakPolarHBondContact O-CB 3.48Å; L91-L95 WeakPolarHBondContact O-CG 3.16Å; L91-L95 PolarHBondContact O-N 2.95Å; D92-L95 PolarHBondContact O-N 3.03Å; L95-S97 VanDerWaalsContact C-N 3.32Å; L95-S97 PolarHBondContact O-N 3.38Å; L95-L98 CarbonylContact O-C 3.59Å; L95-L98 WeakPolarHBondContact O-CB 3.33Å; L95-L98 PolarHBondContact O-N 3.07Å; L95-L98 VanDerWaalsContact O-N 3.12Å; L95-G99 PolarHBondContact O-N 2.92Å; L95-V100 CarbonylContact C-O 3.49Å; L95-V100 HydrophobicContact CB-CB 4.48Å; L95-V100 HydrophobicContact CD2-CB 4.17Å; L95-V100 HydrophobicContact CD2-CG1 4.22Å; L95-V100 PolarHBondContact O-N 3.42Å
96A78.9Confident69.9Low67 Ų67100.4 Ų100.455%0.55455%0.547SS*.Hα-helixtrans-61.7-39.6174.400000111.8D92 E93 M94 L98 G99D92-A96 VanDerWaalsContact O-CB 3.25Å; D92-A96 WeakPolarHBondContact O-CB 3.26Å; D92-A96 PolarHBondContact O-N 3.38Å; E93-A96 PolarHBondContact O-N 3.02Å; M94-A96 VanDerWaalsContact C-N 3.35Å; M94-A96 PolarHBondContact O-N 2.97Å; A96-L98 PolarHBondContact O-N 2.87Å; A96-G99 PolarHBondContact O-N 3.39Å
97S75.5Confident70.3Confident99 Ų99100.7 Ų100.769%0.69255%0.545SS*.Hα-helixtrans-65.2-27.2176.279.20000113.5E93 M94 L95 G99E93-S97 WeakPolarHBondContact O-CB 3.47Å; E93-S97 PolarHBondContact O-N 3.34Å; M94-S97 PolarHBondContact O-N 2.68Å; M94-S97 PolarHBondContact O-OG 2.9Å; L95-S97 VanDerWaalsContact C-N 3.32Å; L95-S97 PolarHBondContact O-N 3.38Å; S97-G99 VanDerWaalsContact C-N 3.29Å
98L68.5Low70.5Confident129 Ų129103 Ų10368%0.67556%0.555SS**THydrogen-bonded Turntrans-84.5-0173.8-83.4147000112.9M94 L95 A96 V100M94-L98 PolarHBondContact O-N 3.44Å; M94-L98 VanDerWaalsContact O-N 3.09Å; L95-L98 CarbonylContact O-C 3.59Å; L95-L98 WeakPolarHBondContact O-CB 3.33Å; L95-L98 PolarHBondContact O-N 3.07Å; L95-L98 VanDerWaalsContact O-N 3.12Å; A96-L98 PolarHBondContact O-N 2.87Å; L98-V100 VanDerWaalsContact C-N 3.29Å; L98-V100 HydrophobicContact CB-CG2 4.29Å
99G66.8Low70.4Confident44 Ų4499.8 Ų99.845%0.45454%0.543SS..THydrogen-bonded Turntrans74.119.7-177.300000113.6L95 A96 S97L95-G99 PolarHBondContact O-N 2.92Å; A96-G99 PolarHBondContact O-N 3.39Å; S97-G99 VanDerWaalsContact C-N 3.29Å
100V66.2Low70.2Confident56 Ų5693.7 Ų93.734%0.33952%0.524SS..  trans-102.898177.6-174.60000108.2L95 L98L95-V100 CarbonylContact C-O 3.49Å; L95-V100 HydrophobicContact CB-CB 4.48Å; L95-V100 HydrophobicContact CD2-CB 4.17Å; L95-V100 HydrophobicContact CD2-CG1 4.22Å; L95-V100 PolarHBondContact O-N 3.42Å; L98-V100 VanDerWaalsContact C-N 3.29Å; L98-V100 HydrophobicContact CB-CG2 4.29Å
101N64Low70.2Confident70 Ų7093 Ų9337%0.37453%0.526SS..  trans-86.2137.2169.6178.36.2000108.9N103 D104N101-N103 PolarHBondContact O-N 3.47Å; N101-N103 PolarHBondContact OD1-N 3.42Å; N101-N103 PolarHBondContact OD1-ND2 3.18Å; N101-N103 VanDerWaalsContact OD1-ND2 3.12Å; N101-D104 HydrophobicContact CB-CB 4.03Å; N101-D104 VanDerWaalsContact CB-CG 3.4Å; N101-D104 VanDerWaalsContact CB-OD2 3.26Å; N101-D104 WeakPolarHBondContact CB-OD2 3.49Å; N101-D104 PolarHBondContact ND2-OD1 3Å; N101-D104 PolarHBondContact O-N 2.88Å
102A61.3Low70.4Confident102 Ų10291.2 Ų91.284%0.84353%0.529SS*.THydrogen-bonded Turntrans-60.9-14.3176.600000113.7
103N59.5Low70.6Confident137 Ų13794.1 Ų94.173%0.73354%0.54SS*.THydrogen-bonded Turntrans-101.8-7.4176.8-56.8-78000113.7N101N101-N103 PolarHBondContact O-N 3.47Å; N101-N103 PolarHBondContact OD1-N 3.42Å; N101-N103 PolarHBondContact OD1-ND2 3.18Å; N101-N103 VanDerWaalsContact OD1-ND2 3.12Å
104D62.9Low70.7Confident73 Ų7391.6 Ų91.639%0.3953%0.528SS..SBendtrans-84.7123.1-179.3-69.2-3.3000108.1N101 L106N101-D104 HydrophobicContact CB-CB 4.03Å; N101-D104 VanDerWaalsContact CB-CG 3.4Å; N101-D104 VanDerWaalsContact CB-OD2 3.26Å; N101-D104 WeakPolarHBondContact CB-OD2 3.49Å; N101-D104 PolarHBondContact ND2-OD1 3Å; N101-D104 PolarHBondContact O-N 2.88Å; D104-L106 VanDerWaalsContact C-N 3.32Å; D104-L106 PolarHBondContact O-N 3.14Å
105D64.5Low70.9Confident109 Ų10989.5 Ų89.558%0.58352%0.516SS*.  trans-58.4103.5163.6-80.1-38.5000106.3F107 E108D105-F107 CarbonylContact O-C 3.6Å; D105-F107 PolarHBondContact O-N 3.31Å; D105-E108 HydrophobicContact CB-CB 4.32Å; D105-E108 HydrophobicContact CB-CG 3.87Å; D105-E108 WeakPolarHBondContact O-CA 3.26Å; D105-E108 WeakPolarHBondContact O-CB 3.44Å; D105-E108 PolarHBondContact O-N 3.36Å
106L65.8Low71.3Confident114 Ų11492.9 Ų92.960%0.59753%0.53SS*.THydrogen-bonded Turntrans-51.6-24.8177.3-163.377.6000111.3D104 L109D104-L106 VanDerWaalsContact C-N 3.32Å; D104-L106 PolarHBondContact O-N 3.14Å; L106-L109 HydrophobicContact CD1-CD1 4.19Å
107F68.3Low71.6Confident81 Ų8196.2 Ų96.236%0.35553%0.534SS..THydrogen-bonded Turntrans-63-37.1171.6-161.1-106.6000113.1D105 L110 K115 F118 L119D105-F107 CarbonylContact O-C 3.6Å; D105-F107 PolarHBondContact O-N 3.31Å; F107-L110 HydrophobicContact CD2-CD1 4.17Å; F107-L110 HydrophobicContact CE2-CD1 4.49Å; F107-L110 PolarHBondContact O-N 3.29Å; F107-K115 HydrophobicContact CE1-CD 4.31Å; F107-K115 HydrophobicContact CE1-CG 4.21Å; F107-K115 HydrophobicContact CE2-CG 4.48Å; F107-K115 HydrophobicContact CZ-CB 4.21Å; F107-K115 HydrophobicContact CZ-CG 4.1Å; F107-K115 WeakPolarHBondContact O-CE 3.39Å; F107-F118 HydrophobicContact CD2-CD1 4.04Å; F107-F118 HydrophobicContact CD2-CE1 4.1Å; F107-F118 AromaticContact CE2-CD1 3.44Å; F107-F118 HydrophobicContact CE2-CD1 3.44Å; F107-F118 VanDerWaalsContact CE2-CD1 3.44Å; F107-F118 AromaticContact CE2-CE1 3.85Å; F107-F118 HydrophobicContact CE2-CE1 3.85Å; F107-F118 HydrophobicContact CE2-CG 4.16Å; F107-L119 HydrophobicContact CZ-CD1 4.29Å; F107-L119 HydrophobicContact CZ-CD2 4.18Å; F107-L119 HydrophobicContact CZ-CG 4.02Å
108E71.6Confident72Confident140 Ų14096.2 Ų96.265%0.65452%0.522SS*.THydrogen-bonded Turntrans-71.3-28.6179.8-69.9-163161.100113.9D105 L110 K115D105-E108 HydrophobicContact CB-CB 4.32Å; D105-E108 HydrophobicContact CB-CG 3.87Å; D105-E108 WeakPolarHBondContact O-CA 3.26Å; D105-E108 WeakPolarHBondContact O-CB 3.44Å; D105-E108 PolarHBondContact O-N 3.36Å; E108-L110 PolarHBondContact O-N 3.12Å; E108-K115 PolarHBondContact O-NZ 3.47Å
109L68.3Low72.7Confident98 Ų9893 Ų9351%0.51351%0.505SS..THydrogen-bonded Turntrans-68.8-20.1175.8-72.3168.2000113.6L106L106-L109 HydrophobicContact CD1-CD1 4.19Å
110L69.9Low73.7Confident51 Ų5198.8 Ų98.827%0.26752%0.517SS..SBendtrans-71.7135.7175-63.9169000110F107 E108 E114 K115 F118F107-L110 HydrophobicContact CD2-CD1 4.17Å; F107-L110 HydrophobicContact CE2-CD1 4.49Å; F107-L110 PolarHBondContact O-N 3.29Å; E108-L110 PolarHBondContact O-N 3.12Å; L110-E114 HydrophobicContact CB-CB 3.95Å; L110-E114 HydrophobicContact CD2-CB 3.9Å; L110-E114 HydrophobicContact CG-CB 4.44Å; L110-K115 HydrophobicContact CB-CG 3.66Å; L110-K115 WeakPolarHBondContact O-CE 3.29Å; L110-K115 PolarHBondContact O-NZ 2.84Å; L110-K115 VanDerWaalsContact O-NZ 3.08Å; L110-F118 HydrophobicContact CD1-CB 4.35Å; L110-F118 HydrophobicContact CD1-CG 4.5Å
111T78.3Confident74.7Confident77 Ų77101.2 Ų101.247%0.47253%0.528SS..  trans-60161.7168.861.20000110.5E113 E114 K115T111-E113 PolarHBondContact O-N 2.81Å; T111-E114 WeakPolarHBondContact CB-OE2 3.07Å; T111-E114 WeakPolarHBondContact CG2-OE2 3.24Å; T111-E114 PolarHBondContact N-OE2 3.22Å; T111-E114 PolarHBondContact O-N 3.26Å; T111-E114 VanDerWaalsContact O-N 3.14Å; T111-E114 VanDerWaalsContact OG1-CD 3.22Å; T111-E114 VanDerWaalsContact OG1-CG 3.24Å; T111-E114 WeakPolarHBondContact OG1-CG 2.72Å; T111-E114 PolarHBondContact OG1-N 3.04Å; T111-E114 PolarHBondContact OG1-OE2 3.34Å; T111-K115 WeakPolarHBondContact O-CG 3.34Å; T111-K115 PolarHBondContact O-N 2.91Å
112G78.8Confident75.6Confident53 Ų53104.4 Ų104.455%0.54653%0.534SS..Hα-helixtrans-54.4-38.5178.900000113.1E116G112-E116 PolarHBondContact O-N 3.17Å
113E79.8Confident76.7Confident159 Ų159105.9 Ų105.974%0.74352%0.522SS*.Hα-helixtrans-67.1-46176.9-66.4-175.5164.100111.9T111 K115 E116 E117T111-E113 PolarHBondContact O-N 2.81Å; E113-K115 VanDerWaalsContact C-N 3.33Å; E113-K115 PolarHBondContact O-N 3.18Å; E113-E116 PolarHBondContact O-N 3.29Å; E113-E116 VanDerWaalsContact O-N 3.17Å; E113-E117 PolarHBondContact O-N 3.2Å
114E83Confident77.9Confident89 Ų89106.9 Ų106.942%0.41652%0.52SS..Hα-helixtrans-66.2-34.7179-68.9166.3139.100112.3L110 T111 E116 E117 F118L110-E114 HydrophobicContact CB-CB 3.95Å; L110-E114 HydrophobicContact CD2-CB 3.9Å; L110-E114 HydrophobicContact CG-CB 4.44Å; T111-E114 WeakPolarHBondContact CB-OE2 3.07Å; T111-E114 WeakPolarHBondContact CG2-OE2 3.24Å; T111-E114 PolarHBondContact N-OE2 3.22Å; T111-E114 PolarHBondContact O-N 3.26Å; T111-E114 VanDerWaalsContact O-N 3.14Å; T111-E114 VanDerWaalsContact OG1-CD 3.22Å; T111-E114 VanDerWaalsContact OG1-CG 3.24Å; T111-E114 WeakPolarHBondContact OG1-CG 2.72Å; T111-E114 PolarHBondContact OG1-N 3.04Å; T111-E114 PolarHBondContact OG1-OE2 3.34Å; E114-E116 VanDerWaalsContact C-N 3.32Å; E114-E116 PolarHBondContact O-N 2.88Å; E114-E117 PolarHBondContact O-N 3.42Å; E114-F118 VanDerWaalsContact O-CB 3.31Å; E114-F118 WeakPolarHBondContact O-CB 3.49Å; E114-F118 PolarHBondContact O-N 3.11Å
115K83.8Confident78.8Confident59 Ų59108.8 Ų108.826%0.25753%0.526SS..Hα-helixtrans-61-40.9172.6-75.3174175.31500111.5F107 E108 L110 T111 E113 L119F107-K115 HydrophobicContact CE1-CD 4.31Å; F107-K115 HydrophobicContact CE1-CG 4.21Å; F107-K115 HydrophobicContact CE2-CG 4.48Å; F107-K115 HydrophobicContact CZ-CB 4.21Å; F107-K115 HydrophobicContact CZ-CG 4.1Å; F107-K115 WeakPolarHBondContact O-CE 3.39Å; E108-K115 PolarHBondContact O-NZ 3.47Å; L110-K115 HydrophobicContact CB-CG 3.66Å; L110-K115 WeakPolarHBondContact O-CE 3.29Å; L110-K115 PolarHBondContact O-NZ 2.84Å; L110-K115 VanDerWaalsContact O-NZ 3.08Å; T111-K115 WeakPolarHBondContact O-CG 3.34Å; T111-K115 PolarHBondContact O-N 2.91Å; E113-K115 VanDerWaalsContact C-N 3.33Å; E113-K115 PolarHBondContact O-N 3.18Å; K115-L119 WeakPolarHBondContact O-CB 3.43Å; K115-L119 VanDerWaalsContact O-CG 3.24Å; K115-L119 WeakPolarHBondContact O-CG 3.41Å; K115-L119 PolarHBondContact O-N 2.87Å
116E81.5Confident79.4Confident144 Ų144107.7 Ų107.767%0.67352%0.52SS*.Hα-helixtrans-68.4-43177.7-75.1-174.8-174.600112.1G112 E113 E114 L119 K120G112-E116 PolarHBondContact O-N 3.17Å; E113-E116 PolarHBondContact O-N 3.29Å; E113-E116 VanDerWaalsContact O-N 3.17Å; E114-E116 VanDerWaalsContact C-N 3.32Å; E114-E116 PolarHBondContact O-N 2.88Å; E116-L119 PolarHBondContact O-N 3.08Å; E116-K120 VanDerWaalsContact O-CB 3.29Å; E116-K120 WeakPolarHBondContact O-CB 3.24Å; E116-K120 PolarHBondContact O-N 3.06Å
117E84.6Confident79.9Confident136 Ų136107.6 Ų107.664%0.63652%0.524SS*.Hα-helixtrans-60.8-46.2174.4-69.6-159.7152.700111.3E113 E114 K120 I121E113-E117 PolarHBondContact O-N 3.2Å; E114-E117 PolarHBondContact O-N 3.42Å; E117-K120 WeakPolarHBondContact O-CB 3.36Å; E117-K120 PolarHBondContact O-N 2.71Å; E117-I121 WeakPolarHBondContact O-CG1 3.13Å; E117-I121 PolarHBondContact O-N 3.21Å
118F84.9Confident80.3Confident100 Ų100106.8 Ų106.844%0.43953%0.532SS..Hα-helixtrans-59.3-49.7175.8-178-85.1000111.3F107 L110 E114 K120 I121 W122F107-F118 HydrophobicContact CD2-CD1 4.04Å; F107-F118 HydrophobicContact CD2-CE1 4.1Å; F107-F118 AromaticContact CE2-CD1 3.44Å; F107-F118 HydrophobicContact CE2-CD1 3.44Å; F107-F118 VanDerWaalsContact CE2-CD1 3.44Å; F107-F118 AromaticContact CE2-CE1 3.85Å; F107-F118 HydrophobicContact CE2-CE1 3.85Å; F107-F118 HydrophobicContact CE2-CG 4.16Å; L110-F118 HydrophobicContact CD1-CB 4.35Å; L110-F118 HydrophobicContact CD1-CG 4.5Å; E114-F118 VanDerWaalsContact O-CB 3.31Å; E114-F118 WeakPolarHBondContact O-CB 3.49Å; E114-F118 PolarHBondContact O-N 3.11Å; F118-K120 VanDerWaalsContact C-N 3.26Å; F118-K120 PolarHBondContact O-N 2.83Å; F118-I121 PolarHBondContact O-N 3.43Å; F118-W122 HydrophobicContact CD1-CB 4.41Å; F118-W122 HydrophobicContact CE1-CB 4.26Å; F118-W122 HydrophobicContact CE1-CG 4.4Å; F118-W122 VanDerWaalsContact O-CB 3.23Å; F118-W122 WeakPolarHBondContact O-CB 3.25Å; F118-W122 PolarHBondContact O-N 3.14Å
119L83.7Confident79.9Confident60 Ų60103.9 Ų103.931%0.31452%0.521SS..Hα-helixtrans-61.5-34.4178.3-76.4171.5000112.2F107 K115 E116 W122 K123F107-L119 HydrophobicContact CZ-CD1 4.29Å; F107-L119 HydrophobicContact CZ-CD2 4.18Å; F107-L119 HydrophobicContact CZ-CG 4.02Å; K115-L119 WeakPolarHBondContact O-CB 3.43Å; K115-L119 VanDerWaalsContact O-CG 3.24Å; K115-L119 WeakPolarHBondContact O-CG 3.41Å; K115-L119 PolarHBondContact O-N 2.87Å; E116-L119 PolarHBondContact O-N 3.08Å; L119-W122 HydrophobicContact CD2-CE3 4.25Å; L119-K123 VanDerWaalsContact O-CB 3.25Å; L119-K123 WeakPolarHBondContact O-CB 3.4Å; L119-K123 WeakPolarHBondContact O-CG 3.29Å; L119-K123 PolarHBondContact O-N 3.24Å
120K86.8Confident79.6Confident166 Ų166102.9 Ų102.972%0.72253%0.527SS*.Hα-helixtrans-68.7-44.9176.9-171.3178.1-176.3-179.70111.5E116 E117 F118 K124E116-K120 VanDerWaalsContact O-CB 3.29Å; E116-K120 WeakPolarHBondContact O-CB 3.24Å; E116-K120 PolarHBondContact O-N 3.06Å; E117-K120 WeakPolarHBondContact O-CB 3.36Å; E117-K120 PolarHBondContact O-N 2.71Å; F118-K120 VanDerWaalsContact C-N 3.26Å; F118-K120 PolarHBondContact O-N 2.83Å; K120-K124 WeakPolarHBondContact O-CB 3.38Å; K120-K124 PolarHBondContact O-N 2.06Å
121I86.4Confident79Confident108 Ų108103.7 Ų103.755%0.55455%0.547SS*.Hα-helixtrans-63.8-46.1175.1-66.2167000109.9E117 F118 K124 H125E117-I121 WeakPolarHBondContact O-CG1 3.13Å; E117-I121 PolarHBondContact O-N 3.21Å; F118-I121 PolarHBondContact O-N 3.43Å; I121-K124 WeakPolarHBondContact O-CB 3.41Å; I121-K124 PolarHBondContact O-N 3.35Å; I121-H125 PolarHBondContact O-N 3.14Å
122W84.7Confident77.8Confident136 Ų136106.9 Ų106.952%0.51556%0.557SS.*Hα-helixtrans-64.2-45.3-179-171.264.1000112.3F118 L119 K124 H125 L126F118-W122 HydrophobicContact CD1-CB 4.41Å; F118-W122 HydrophobicContact CE1-CB 4.26Å; F118-W122 HydrophobicContact CE1-CG 4.4Å; F118-W122 VanDerWaalsContact O-CB 3.23Å; F118-W122 WeakPolarHBondContact O-CB 3.25Å; F118-W122 PolarHBondContact O-N 3.14Å; L119-W122 HydrophobicContact CD2-CE3 4.25Å; W122-K124 VanDerWaalsContact C-N 3.35Å; W122-K124 PolarHBondContact O-N 3.44Å; W122-H125 PolarHBondContact O-N 3.13Å; W122-L126 HydrophobicContact CD2-CD1 3.72Å; W122-L126 HydrophobicContact CD2-CG 4.44Å; W122-L126 HydrophobicContact CE3-CD1 3.82Å; W122-L126 HydrophobicContact CG-CD1 4.45Å; W122-L126 HydrophobicContact CH2-CD1 3.8Å; W122-L126 HydrophobicContact CZ2-CD1 3.7Å; W122-L126 HydrophobicContact CZ3-CD1 3.86Å; W122-L126 WeakPolarHBondContact O-CB 3.11Å; W122-L126 WeakPolarHBondContact O-CG 3.15Å; W122-L126 PolarHBondContact O-N 3.17Å
123K83.5Confident76.4Confident133 Ų133113.2 Ų113.258%0.57857%0.572SS**Hα-helixtrans-59.6-44.3173.1-78.2174.9-178.1174.50111.7L119 H125 L126 T127L119-K123 VanDerWaalsContact O-CB 3.25Å; L119-K123 WeakPolarHBondContact O-CB 3.4Å; L119-K123 WeakPolarHBondContact O-CG 3.29Å; L119-K123 PolarHBondContact O-N 3.24Å; K123-H125 VanDerWaalsContact C-N 3.32Å; K123-H125 PolarHBondContact O-N 3.39Å; K123-L126 PolarHBondContact O-N 3.35Å; K123-T127 WeakPolarHBondContact O-CG2 3.17Å; K123-T127 PolarHBondContact O-N 3.05Å; K123-T127 PolarHBondContact O-OG1 2.78Å; K123-T127 VanDerWaalsContact O-OG1 3.06Å
124K85.1Confident74.4Confident158 Ų158116.9 Ų116.969%0.68758%0.58SS**Hα-helixtrans-59.8-44176.3-174.6-176.5177.3-174.30111.1K120 I121 W122 T127 A128K120-K124 WeakPolarHBondContact O-CB 3.38Å; K120-K124 PolarHBondContact O-N 2.06Å; I121-K124 WeakPolarHBondContact O-CB 3.41Å; I121-K124 PolarHBondContact O-N 3.35Å; W122-K124 VanDerWaalsContact C-N 3.35Å; W122-K124 PolarHBondContact O-N 3.44Å; K124-T127 WeakPolarHBondContact CA-OG1 3.41Å; K124-T127 PolarHBondContact O-N 3.16Å; K124-T127 PolarHBondContact O-OG1 3.39Å; K124-A128 WeakPolarHBondContact O-CB 3.39Å; K124-A128 PolarHBondContact O-N 3.45Å
125H80.5Confident72.2Confident114 Ų114125.4 Ų125.453%0.52862%0.623SS.*Hα-helixtrans-65.2-43.9177.2-115.2-69.3000112.7I121 W122 K123 A128 N129I121-H125 PolarHBondContact O-N 3.14Å; W122-H125 PolarHBondContact O-N 3.13Å; K123-H125 VanDerWaalsContact C-N 3.32Å; K123-H125 PolarHBondContact O-N 3.39Å; H125-A128 PolarHBondContact O-N 3.06Å; H125-N129 PolarHBondContact ND1-ND2 3.15Å; H125-N129 WeakPolarHBondContact O-CB 3.27Å; H125-N129 PolarHBondContact O-N 3.29Å
126L78.2Confident71.6Confident85 Ų85128.8 Ų128.845%0.44564%0.641SS.*Hα-helixtrans-61.2-44.1174.3-78.3170.5000111.2W122 K123 A128 N129 A130W122-L126 HydrophobicContact CD2-CD1 3.72Å; W122-L126 HydrophobicContact CD2-CG 4.44Å; W122-L126 HydrophobicContact CE3-CD1 3.82Å; W122-L126 HydrophobicContact CG-CD1 4.45Å; W122-L126 HydrophobicContact CH2-CD1 3.8Å; W122-L126 HydrophobicContact CZ2-CD1 3.7Å; W122-L126 HydrophobicContact CZ3-CD1 3.86Å; W122-L126 WeakPolarHBondContact O-CB 3.11Å; W122-L126 WeakPolarHBondContact O-CG 3.15Å; W122-L126 PolarHBondContact O-N 3.17Å; K123-L126 PolarHBondContact O-N 3.35Å; L126-A128 VanDerWaalsContact C-N 3.28Å; L126-A128 PolarHBondContact O-N 2.94Å; L126-N129 CarbonylContact O-C 3.36Å; L126-N129 PolarHBondContact O-N 2.81Å; L126-A130 WeakPolarHBondContact O-CA 3.37Å; L126-A130 WeakPolarHBondContact O-CB 2.89Å; L126-A130 PolarHBondContact O-N 3.11Å
127T76.4Confident71.1Confident113 Ų113127.9 Ų127.969%0.69364%0.639SS**Hα-helixtrans-66.3-30.7177.452.80000113.1K123 K124K123-T127 WeakPolarHBondContact O-CG2 3.17Å; K123-T127 PolarHBondContact O-N 3.05Å; K123-T127 PolarHBondContact O-OG1 2.78Å; K123-T127 VanDerWaalsContact O-OG1 3.06Å; K124-T127 WeakPolarHBondContact CA-OG1 3.41Å; K124-T127 PolarHBondContact O-N 3.16Å; K124-T127 PolarHBondContact O-OG1 3.39Å
128A75.4Confident70.4Confident64 Ų64127.5 Ų127.553%0.52964%0.639SS.*Hα-helixtrans-74.9-35.1175.600000112.2K124 H125 L126K124-A128 WeakPolarHBondContact O-CB 3.39Å; K124-A128 PolarHBondContact O-N 3.45Å; H125-A128 PolarHBondContact O-N 3.06Å; L126-A128 VanDerWaalsContact C-N 3.28Å; L126-A128 PolarHBondContact O-N 2.94Å
129N65Low69.5Low79 Ų79129.1 Ų129.142%0.42265%0.651SS.*Hα-helixtrans-102.4-4.8-174.4-68.7-16.7000114.3H125 L126 G131 Q132H125-N129 PolarHBondContact ND1-ND2 3.15Å; H125-N129 WeakPolarHBondContact O-CB 3.27Å; H125-N129 PolarHBondContact O-N 3.29Å; L126-N129 CarbonylContact O-C 3.36Å; L126-N129 PolarHBondContact O-N 2.81Å; N129-G131 PolarHBondContact O-N 2.97Å; N129-Q132 PolarHBondContact O-N 2.96Å
130A61.5Low68.6Low77 Ų77133.4 Ų133.464%0.63667%0.672SS**THydrogen-bonded Turntrans-63.1-11.7175.400000113L126L126-A130 WeakPolarHBondContact O-CA 3.37Å; L126-A130 WeakPolarHBondContact O-CB 2.89Å; L126-A130 PolarHBondContact O-N 3.11Å
131G56.1Low67.4Low67 Ų67131.3 Ų131.369%0.69167%0.669SS**THydrogen-bonded Turntrans-85.6-7.6169.400000115.2N129N129-G131 PolarHBondContact O-N 2.97Å
132Q55Low66Low145 Ų145132.9 Ų132.968%0.67868%0.677SS**SBendtrans-105.5-3.9-175-87.4136.3-54.600114.9N129 R134N129-Q132 PolarHBondContact O-N 2.96Å; Q132-R134 PolarHBondContact O-N 3.23Å
133Q49.1Very low64.6Low185 Ų185132.7 Ų132.786%0.86469%0.69SS**SBendtrans-97.860.1168.5-74.1-170.5-45.800111.3
134R37.7Very low63Low237 Ų237132.7 Ų132.789%0.89470%0.699SS**  trans-150.772.1165.6-102.7-173145.5170.6-5.1108.8Q132Q132-R134 PolarHBondContact O-N 3.23Å
135M36.3Very low61Low268 Ų268130.4 Ų130.4100%1.3270%0.7SS**  trans-159.80154.3-99.7-174.3177.500108.7

Retrieved 135 of 135 residues in 60.9 ms (Link to these results)