SM16_SCHMA Loading...

16 kDa calcium-binding protein

Calcium-binding protein.

AlphaFold DB , UniProt , Accession Q07167, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 143 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
1M40.8Very low69.1Low238 Ų23897.7 Ų97.7100%1.17248%0.482SS*.  0127.70-75.5-175166.100106.7
2S61.1Low70.2Confident69 Ų6999.3 Ų99.348%0.48349%0.487SS..  trans-66.3133.7-175.8-47.70000110.3E4 K5S2-E4 PolarHBondContact O-N 3.15Å; S2-E4 VanDerWaalsContact O-N 3.13Å; S2-K5 WeakPolarHBondContact O-CB 3.14Å; S2-K5 PolarHBondContact O-N 3.34Å
3E63Low71.1Confident141 Ų14196.4 Ų96.466%0.65949%0.488SS*.Hα-helixtrans-52.2-34.7177.7-67.8166.695.700111.7K5 Q6 W7E3-K5 VanDerWaalsContact C-N 3.3Å; E3-K5 PolarHBondContact O-N 3.33Å; E3-Q6 PolarHBondContact O-N 2.92Å; E3-W7 HydrophobicContact CB-CH2 4.4Å; E3-W7 HydrophobicContact CB-CZ2 4.26Å; E3-W7 VanDerWaalsContact O-CG 3.3Å; E3-W7 PolarHBondContact O-N 2.62Å; E3-W7 VanDerWaalsContact O-N 3.15Å
4E67.5Low71.7Confident95 Ų9590.4 Ų90.444%0.44446%0.458SS..Hα-helixtrans-56.8-38.3175.3-63.1173.3118.600113S2 W7 T8 R66S2-E4 PolarHBondContact O-N 3.15Å; S2-E4 VanDerWaalsContact O-N 3.13Å; E4-W7 PolarHBondContact O-N 2.78Å; E4-T8 PolarHBondContact O-N 3.49Å; E4-T8 PolarHBondContact O-OG1 2.83Å; E4-R66 IonicContact OE1-NH2 2.71Å; E4-R66 PolarHBondContact OE1-NH2 2.88Å
5K72.5Confident72.5Confident142 Ų14284.6 Ų84.662%0.61743%0.428SS*.Hα-helixtrans-64.4-46.1179.5-77.2-169.9173-171.60111.6S2 E3 W7 T8 E9S2-K5 WeakPolarHBondContact O-CB 3.14Å; S2-K5 PolarHBondContact O-N 3.34Å; E3-K5 VanDerWaalsContact C-N 3.3Å; E3-K5 PolarHBondContact O-N 3.33Å; K5-W7 VanDerWaalsContact C-N 3.26Å; K5-W7 PolarHBondContact O-N 2.88Å; K5-T8 PolarHBondContact O-N 2.9Å; K5-E9 WeakPolarHBondContact O-CG 3.39Å; K5-E9 PolarHBondContact O-N 3.35Å
6Q68.5Low72.9Confident113 Ų11386.8 Ų86.853%0.52843%0.434SS..Hα-helixtrans-62.4-39.6179.3-172.2-177.4-89.800110.7E3 E9 V10E3-Q6 PolarHBondContact O-N 2.92Å; Q6-E9 PolarHBondContact O-N 2.85Å; Q6-V10 VanDerWaalsContact O-CG2 3.32Å; Q6-V10 WeakPolarHBondContact O-CG2 3.25Å; Q6-V10 PolarHBondContact O-N 2.99Å
7W72Confident73.5Confident39 Ų3988.9 Ų88.915%0.14845%0.447CS..Hα-helixtrans-68.3-40.6178.5-61.8-16.7000112.1E3 E4 K5 V10 F11 Y61 L62 L65 R66E3-W7 HydrophobicContact CB-CH2 4.4Å; E3-W7 HydrophobicContact CB-CZ2 4.26Å; E3-W7 VanDerWaalsContact O-CG 3.3Å; E3-W7 PolarHBondContact O-N 2.62Å; E3-W7 VanDerWaalsContact O-N 3.15Å; E4-W7 PolarHBondContact O-N 2.78Å; K5-W7 VanDerWaalsContact C-N 3.26Å; K5-W7 PolarHBondContact O-N 2.88Å; W7-V10 PolarHBondContact O-N 2.96Å; W7-F11 WeakPolarHBondContact O-CB 3.23Å; W7-F11 PolarHBondContact O-N 3.37Å; W7-Y61 HydrophobicContact CB-CE1 4.26Å; W7-Y61 WeakPolarHBondContact O-CE1 3.46Å; W7-L62 HydrophobicContact CB-CD2 3.61Å; W7-L62 HydrophobicContact CD2-CD2 4.28Å; W7-L62 HydrophobicContact CE3-CD2 3.59Å; W7-L62 HydrophobicContact CG-CD2 4.36Å; W7-L65 HydrophobicContact CB-CD1 3.68Å; W7-L65 HydrophobicContact CD2-CB 3.97Å; W7-L65 HydrophobicContact CD2-CD1 3.66Å; W7-L65 HydrophobicContact CE3-CB 4.14Å; W7-L65 HydrophobicContact CE3-CD1 4.33Å; W7-L65 HydrophobicContact CG-CD1 3.36Å; W7-L65 HydrophobicContact CH2-CB 4.19Å; W7-L65 HydrophobicContact CZ2-CB 4.03Å; W7-L65 HydrophobicContact CZ3-CB 4.26Å; W7-R66 HydrophobicContact CH2-CG 3.77Å; W7-R66 HydrophobicContact CZ3-CG 3.54Å
8T78.3Confident73.8Confident38 Ų3893.6 Ų93.623%0.23346%0.464CS..Hα-helixtrans-64.2-38.8173.8-56.70000112.2E4 K5 F11 H12E4-T8 PolarHBondContact O-N 3.49Å; E4-T8 PolarHBondContact O-OG1 2.83Å; K5-T8 PolarHBondContact O-N 2.9Å; T8-F11 PolarHBondContact O-N 3.4Å; T8-H12 WeakPolarHBondContact O-CB 3.23Å; T8-H12 PolarHBondContact O-N 3.32Å
9E80.2Confident74.3Confident140 Ų14092.1 Ų92.165%0.65446%0.458SS*.Hα-helixtrans-63.2-43.7175.2-74.1-177.9102.100111.8K5 Q6 H12 A13K5-E9 WeakPolarHBondContact O-CG 3.39Å; K5-E9 PolarHBondContact O-N 3.35Å; Q6-E9 PolarHBondContact O-N 2.85Å; E9-H12 PolarHBondContact O-N 2.83Å; E9-A13 WeakPolarHBondContact O-CB 3.29Å; E9-A13 PolarHBondContact O-N 2.9Å
10V76.9Confident74.6Confident58 Ų5889.1 Ų89.135%0.35245%0.452SS..Hα-helixtrans-63.8-45.41741760000110.3Q6 W7 H12 A13 I14 Y61Q6-V10 VanDerWaalsContact O-CG2 3.32Å; Q6-V10 WeakPolarHBondContact O-CG2 3.25Å; Q6-V10 PolarHBondContact O-N 2.99Å; W7-V10 PolarHBondContact O-N 2.96Å; V10-H12 PolarHBondContact O-N 3.32Å; V10-A13 WeakPolarHBondContact O-CB 3.07Å; V10-A13 PolarHBondContact O-N 2.72Å; V10-I14 HydrophobicContact CG1-CD1 3.69Å; V10-I14 HydrophobicContact CG1-CG1 4.25Å; V10-I14 VanDerWaalsContact O-CG1 3.22Å; V10-I14 WeakPolarHBondContact O-CG1 3.37Å; V10-I14 PolarHBondContact O-N 2.9Å; V10-Y61 WeakPolarHBondContact CG1-OH 3.22Å
11F79.8Confident75Confident2 Ų288.4 Ų88.41%0.00945%0.446CS..Hα-helixtrans-55.6-49.6177.7-173.1-83000111.4W7 T8 A13 I14 D15 G20 L22 L58 Y61W7-F11 WeakPolarHBondContact O-CB 3.23Å; W7-F11 PolarHBondContact O-N 3.37Å; T8-F11 PolarHBondContact O-N 3.4Å; F11-A13 VanDerWaalsContact C-N 3.26Å; F11-A13 PolarHBondContact O-N 3.47Å; F11-I14 PolarHBondContact O-N 3.34Å; F11-I14 VanDerWaalsContact O-N 3.13Å; F11-D15 HydrophobicContact CD1-CB 4.31Å; F11-D15 HydrophobicContact CE1-CB 4.14Å; F11-D15 WeakPolarHBondContact O-CB 3.37Å; F11-D15 PolarHBondContact O-N 2.9Å; F11-G20 VanDerWaalsContact CZ-O 3.32Å; F11-G20 WeakPolarHBondContact CZ-O 3.38Å; F11-L22 HydrophobicContact CD1-CD2 4.49Å; F11-L22 HydrophobicContact CD2-CD1 3.52Å; F11-L22 HydrophobicContact CD2-CD2 4.16Å; F11-L22 HydrophobicContact CD2-CG 3.68Å; F11-L22 HydrophobicContact CE1-CD2 4.33Å; F11-L22 HydrophobicContact CE1-CG 4.47Å; F11-L22 HydrophobicContact CE2-CB 4.46Å; F11-L22 HydrophobicContact CE2-CD1 3.69Å; F11-L22 HydrophobicContact CE2-CD2 4.06Å; F11-L22 HydrophobicContact CE2-CG 3.37Å; F11-L22 HydrophobicContact CG-CD1 4.32Å; F11-L22 HydrophobicContact CG-CD2 4.4Å; F11-L22 HydrophobicContact CG-CG 4.38Å; F11-L22 HydrophobicContact CZ-CD2 4.11Å; F11-L22 HydrophobicContact CZ-CG 3.8Å; F11-L58 HydrophobicContact CB-CD1 3.83Å; F11-L58 HydrophobicContact CD1-CD1 3.86Å; F11-L58 HydrophobicContact CD2-CB 4.42Å; F11-L58 HydrophobicContact CD2-CD1 3.64Å; F11-L58 HydrophobicContact CE1-CB 4.28Å; F11-L58 HydrophobicContact CE1-CD1 4.35Å; F11-L58 VanDerWaalsContact CE2-CA 3.43Å; F11-L58 HydrophobicContact CE2-CB 3.99Å; F11-L58 HydrophobicContact CE2-CD1 4.1Å; F11-L58 HydrophobicContact CG-CD1 3.49Å; F11-L58 VanDerWaalsContact CG-CD1 3.49Å; F11-L58 HydrophobicContact CZ-CB 3.95Å; F11-L58 HydrophobicContact CZ-CD1 4.45Å; F11-Y61 HydrophobicContact CB-CD1 4.08Å; F11-Y61 HydrophobicContact CB-CE1 3.96Å; F11-Y61 AromaticContact CD2-CD1 3.58Å; F11-Y61 HydrophobicContact CD2-CD1 3.58Å; F11-Y61 HydrophobicContact CD2-CD2 4.46Å; F11-Y61 HydrophobicContact CD2-CE1 4.19Å; F11-Y61 AromaticContact CD2-CG 3.71Å; F11-Y61 HydrophobicContact CD2-CG 3.71Å; F11-Y61 HydrophobicContact CE2-CG 4.31Å; F11-Y61 HydrophobicContact CG-CD1 4.31Å
12H82.2Confident77Confident117 Ų11777.1 Ų77.154%0.54239%0.39SS..Hα-helixtrans-66.9-23.7176.7-69.9164.1000114.1T8 E9 V10T8-H12 WeakPolarHBondContact O-CB 3.23Å; T8-H12 PolarHBondContact O-N 3.32Å; E9-H12 PolarHBondContact O-N 2.83Å; V10-H12 PolarHBondContact O-N 3.32Å
13A82Confident78Confident61 Ų6176 Ų7650%0.50438%0.38SS..Hα-helixtrans-75-30.217400000112.1E9 V10 F11E9-A13 WeakPolarHBondContact O-CB 3.29Å; E9-A13 PolarHBondContact O-N 2.9Å; V10-A13 WeakPolarHBondContact O-CB 3.07Å; V10-A13 PolarHBondContact O-N 2.72Å; F11-A13 VanDerWaalsContact C-N 3.26Å; F11-A13 PolarHBondContact O-N 3.47Å
14I78.6Confident78.8Confident12 Ų1277.3 Ų77.36%0.06238%0.379CS..Hα-helixtrans-83.5-45.3178.7-57.5173.2000110.8V10 F11 K16 L22 E26 C30V10-I14 HydrophobicContact CG1-CD1 3.69Å; V10-I14 HydrophobicContact CG1-CG1 4.25Å; V10-I14 VanDerWaalsContact O-CG1 3.22Å; V10-I14 WeakPolarHBondContact O-CG1 3.37Å; V10-I14 PolarHBondContact O-N 2.9Å; F11-I14 PolarHBondContact O-N 3.34Å; F11-I14 VanDerWaalsContact O-N 3.13Å; I14-K16 VanDerWaalsContact C-N 3.35Å; I14-K16 PolarHBondContact O-N 3.05Å; I14-L22 HydrophobicContact CB-CD1 4.33Å; I14-L22 HydrophobicContact CB-CD2 3.7Å; I14-L22 HydrophobicContact CD1-CD1 4.25Å; I14-L22 HydrophobicContact CG2-CD1 4.18Å; I14-L22 HydrophobicContact CG2-CD2 3.62Å; I14-L22 HydrophobicContact CG2-CG 4.38Å; I14-E26 HydrophobicContact CG2-CB 4.03Å; I14-E26 WeakPolarHBondContact CG2-O 3.44Å; I14-C30 HydrophobicContact CB-CB 4.26Å; I14-C30 HydrophobicContact CD1-CB 4.23Å; I14-C30 HydrophobicContact CG1-CB 3.67Å; I14-C30 VanDerWaalsContact CG1-SG 3.51Å; I14-C30 HydrophobicContact CG2-CB 3.84Å
15D84.7Confident79.4Confident4 Ų479 Ų792%0.02139%0.387CS..  trans-67.486.1178.6-175.413.5000110.2F11 D17 K18 N19 G20 L22 E26F11-D15 HydrophobicContact CD1-CB 4.31Å; F11-D15 HydrophobicContact CE1-CB 4.14Å; F11-D15 WeakPolarHBondContact O-CB 3.37Å; F11-D15 PolarHBondContact O-N 2.9Å; D15-D17 VanDerWaalsContact C-N 3.33Å; D15-K18 VanDerWaalsContact CG-CA 3.4Å; D15-K18 PolarHBondContact O-N 2.89Å; D15-K18 WeakPolarHBondContact OD1-CA 3.24Å; D15-K18 PolarHBondContact OD1-N 3.08Å; D15-K18 VanDerWaalsContact OD2-C 3.23Å; D15-K18 WeakPolarHBondContact OD2-CA 3.45Å; D15-N19 PolarHBondContact OD1-N 3.45Å; D15-N19 VanDerWaalsContact OD1-N 3.07Å; D15-N19 PolarHBondContact OD1-OD1 2.85Å; D15-N19 PolarHBondContact OD2-N 2.82Å; D15-G20 WeakPolarHBondContact OD2-CA 3.4Å; D15-G20 PolarHBondContact OD2-N 2.93Å; D15-L22 HydrophobicContact CB-CD2 3.72Å; D15-E26 WeakPolarHBondContact CA-OE1 3.26Å
16K78.7Confident79.9Confident120 Ų12073.1 Ų73.152%0.52236%0.362SS..SBendtrans-70.7-35.9-176.6-66.2-58.9-172.9-168.50110.5I14 K18 E26 E33I14-K16 VanDerWaalsContact C-N 3.35Å; I14-K16 PolarHBondContact O-N 3.05Å; K16-K18 VanDerWaalsContact C-N 3.28Å; K16-E26 PolarHBondContact N-OE1 3.2Å; K16-E33 IonicContact NZ-OE2 3.67Å
17D82.6Confident80.3Confident123 Ų12368.2 Ų68.266%0.65834%0.339SS*.SBendtrans-80.9-11.8-180-161.6-118000112.3D15 N19 E26D15-D17 VanDerWaalsContact C-N 3.33Å; D17-N19 HydrophobicContact CB-CB 4.47Å; D17-N19 PolarHBondContact O-N 2.81Å; D17-E26 PolarHBondContact N-OE1 3.32Å
18K79.9Confident80.4Confident172 Ų17267.8 Ų67.875%0.74834%0.344SS*.  trans56.931.8-178.1-60-173.5179.9-177.80112.3D15 K16 G20D15-K18 VanDerWaalsContact CG-CA 3.4Å; D15-K18 PolarHBondContact O-N 2.89Å; D15-K18 WeakPolarHBondContact OD1-CA 3.24Å; D15-K18 PolarHBondContact OD1-N 3.08Å; D15-K18 VanDerWaalsContact OD2-C 3.23Å; D15-K18 WeakPolarHBondContact OD2-CA 3.45Å; K16-K18 VanDerWaalsContact C-N 3.28Å; K18-G20 VanDerWaalsContact C-N 3.29Å
19N81.7Confident80.3Confident65 Ų6571 Ų7135%0.34836%0.356SS..SBendtrans-85.3-6.6-176.868.621.1000112D15 D17 F21D15-N19 PolarHBondContact OD1-N 3.45Å; D15-N19 VanDerWaalsContact OD1-N 3.07Å; D15-N19 PolarHBondContact OD1-OD1 2.85Å; D15-N19 PolarHBondContact OD2-N 2.82Å; D17-N19 HydrophobicContact CB-CB 4.47Å; D17-N19 PolarHBondContact O-N 2.81Å; N19-F21 VanDerWaalsContact O-CD2 3.24Å; N19-F21 WeakPolarHBondContact O-CD2 3.5Å; N19-F21 WeakPolarHBondContact OD1-CA 3.05Å; N19-F21 WeakPolarHBondContact OD1-CB 3.22Å; N19-F21 PolarHBondContact OD1-N 2.73Å; N19-F21 PolarHBondContact OD1-O 3.29Å
20G80.5Confident79.9Confident32 Ų3265.5 Ų65.533%0.3333%0.333SS..SBendtrans84.510.2-178.800000114.4F11 D15 K18F11-G20 VanDerWaalsContact CZ-O 3.32Å; F11-G20 WeakPolarHBondContact CZ-O 3.38Å; D15-G20 WeakPolarHBondContact OD2-CA 3.4Å; D15-G20 PolarHBondContact OD2-N 2.93Å; K18-G20 VanDerWaalsContact C-N 3.29Å
21F84.3Confident79.5Confident76 Ų7664.1 Ų64.133%0.33332%0.324SS..EExtended strand (participates in β ladder)trans-135.6128.3-179.6-57.5-85.8000110.5N19 T23 K55 I56N19-F21 VanDerWaalsContact O-CD2 3.24Å; N19-F21 WeakPolarHBondContact O-CD2 3.5Å; N19-F21 WeakPolarHBondContact OD1-CA 3.05Å; N19-F21 WeakPolarHBondContact OD1-CB 3.22Å; N19-F21 PolarHBondContact OD1-N 2.73Å; N19-F21 PolarHBondContact OD1-O 3.29Å; F21-T23 PolarHBondContact O-N 3.24Å; F21-K55 HydrophobicContact CB-CB 4.17Å; F21-K55 HydrophobicContact CB-CD 4.15Å; F21-K55 HydrophobicContact CB-CG 4.25Å; F21-K55 HydrophobicContact CD1-CD 3.74Å; F21-K55 HydrophobicContact CD1-CG 3.88Å; F21-K55 HydrophobicContact CE1-CD 4.3Å; F21-K55 HydrophobicContact CG-CD 3.92Å; F21-K55 HydrophobicContact CG-CG 4.29Å; F21-I56 CarbonylContact C-O 3.55Å; F21-I56 WeakPolarHBondContact CA-O 3.17Å
22L81.2Confident78.8Confident1 Ų172 Ų721%0.00536%0.358CS..EExtended strand (participates in β ladder)trans-85.8110.3172.3-57.4-179.6000109.6F11 I14 D15 I27 I56 Y61F11-L22 HydrophobicContact CD1-CD2 4.49Å; F11-L22 HydrophobicContact CD2-CD1 3.52Å; F11-L22 HydrophobicContact CD2-CD2 4.16Å; F11-L22 HydrophobicContact CD2-CG 3.68Å; F11-L22 HydrophobicContact CE1-CD2 4.33Å; F11-L22 HydrophobicContact CE1-CG 4.47Å; F11-L22 HydrophobicContact CE2-CB 4.46Å; F11-L22 HydrophobicContact CE2-CD1 3.69Å; F11-L22 HydrophobicContact CE2-CD2 4.06Å; F11-L22 HydrophobicContact CE2-CG 3.37Å; F11-L22 HydrophobicContact CG-CD1 4.32Å; F11-L22 HydrophobicContact CG-CD2 4.4Å; F11-L22 HydrophobicContact CG-CG 4.38Å; F11-L22 HydrophobicContact CZ-CD2 4.11Å; F11-L22 HydrophobicContact CZ-CG 3.8Å; I14-L22 HydrophobicContact CB-CD1 4.33Å; I14-L22 HydrophobicContact CB-CD2 3.7Å; I14-L22 HydrophobicContact CD1-CD1 4.25Å; I14-L22 HydrophobicContact CG2-CD1 4.18Å; I14-L22 HydrophobicContact CG2-CD2 3.62Å; I14-L22 HydrophobicContact CG2-CG 4.38Å; D15-L22 HydrophobicContact CB-CD2 3.72Å; L22-I27 HydrophobicContact CB-CD1 3.84Å; L22-I27 HydrophobicContact CB-CG1 3.71Å; L22-I27 HydrophobicContact CD1-CG1 4.28Å; L22-I56 HydrophobicContact CB-CB 4.28Å; L22-I56 PolarHBondContact N-O 3.34Å; L22-I56 PolarHBondContact O-N 3.09Å; L22-Y61 HydrophobicContact CD1-CD2 3.86Å; L22-Y61 HydrophobicContact CD1-CE2 4.1Å; L22-Y61 HydrophobicContact CD1-CG 4.29Å
23T82.9Confident78Confident44 Ų4472.7 Ų72.727%0.2736%0.362SS..EExtended strand (participates in β ladder)trans-73.9160.2170.460.50000110.8F21 E25 E26 I27F21-T23 PolarHBondContact O-N 3.24Å; T23-E25 PolarHBondContact O-N 3.45Å; T23-E25 VanDerWaalsContact O-N 3.1Å; T23-E26 PolarHBondContact N-OE2 3.03Å; T23-E26 PolarHBondContact O-N 2.95Å; T23-E26 VanDerWaalsContact O-N 3.15Å; T23-E26 WeakPolarHBondContact OG1-CG 3.38Å; T23-E26 PolarHBondContact OG1-N 2.75Å; T23-E26 PolarHBondContact OG1-OE2 2.8Å; T23-I27 WeakPolarHBondContact O-CG1 3.46Å; T23-I27 PolarHBondContact O-N 3.08Å; T23-I27 VanDerWaalsContact O-N 3.09Å
24R79.6Confident77.1Confident169 Ų16974.7 Ų74.764%0.63837%0.367SS*.Hα-helixtrans-52.9-34.3175.275.5175.1-146.9-131.1-5.3113.1A28 I45R24-A28 WeakPolarHBondContact O-CB 3.07Å; R24-A28 PolarHBondContact O-N 2.81Å; R24-I45 VanDerWaalsContact CA-CD1 3.49Å; R24-I45 HydrophobicContact CB-CD1 3.47Å; R24-I45 VanDerWaalsContact CB-CD1 3.47Å
25E80.8Confident75.9Confident132 Ų13277.4 Ų77.462%0.61740%0.398SS*.Hα-helixtrans-72.9-42.4-176.8-65.2-176.690.800110.6T23 A28 Q29T23-E25 PolarHBondContact O-N 3.45Å; T23-E25 VanDerWaalsContact O-N 3.1Å; E25-A28 PolarHBondContact O-N 2.87Å; E25-Q29 WeakPolarHBondContact O-CB 3.26Å; E25-Q29 PolarHBondContact O-N 2.84Å
26E82.8Confident74.5Confident17 Ų1779.3 Ų79.38%0.07941%0.41CS..Hα-helixtrans-65.2-42.9177-71.4171.9117.300111.9I14 D15 K16 D17 T23 Q29 C30I14-E26 HydrophobicContact CG2-CB 4.03Å; I14-E26 WeakPolarHBondContact CG2-O 3.44Å; D15-E26 WeakPolarHBondContact CA-OE1 3.26Å; K16-E26 PolarHBondContact N-OE1 3.2Å; D17-E26 PolarHBondContact N-OE1 3.32Å; T23-E26 PolarHBondContact N-OE2 3.03Å; T23-E26 PolarHBondContact O-N 2.95Å; T23-E26 VanDerWaalsContact O-N 3.15Å; T23-E26 WeakPolarHBondContact OG1-CG 3.38Å; T23-E26 PolarHBondContact OG1-N 2.75Å; T23-E26 PolarHBondContact OG1-OE2 2.8Å; E26-Q29 PolarHBondContact O-N 3.01Å; E26-C30 WeakPolarHBondContact O-CB 3.41Å; E26-C30 PolarHBondContact O-N 3.43Å
27I75.9Confident73.1Confident11 Ų1177 Ų776%0.05641%0.408CS..Hα-helixtrans-64.3-49.2175.7-59.3166.7000109.8L22 T23 Q29 C30 L31 A41 I45 I56L22-I27 HydrophobicContact CB-CD1 3.84Å; L22-I27 HydrophobicContact CB-CG1 3.71Å; L22-I27 HydrophobicContact CD1-CG1 4.28Å; T23-I27 WeakPolarHBondContact O-CG1 3.46Å; T23-I27 PolarHBondContact O-N 3.08Å; T23-I27 VanDerWaalsContact O-N 3.09Å; I27-Q29 VanDerWaalsContact C-N 3.26Å; I27-Q29 PolarHBondContact O-N 3.5Å; I27-C30 PolarHBondContact O-N 3.04Å; I27-L31 HydrophobicContact CG2-CD1 4.15Å; I27-L31 HydrophobicContact CG2-CG 4.24Å; I27-L31 WeakPolarHBondContact O-CB 3.37Å; I27-L31 VanDerWaalsContact O-CG 3.29Å; I27-L31 WeakPolarHBondContact O-CG 3.45Å; I27-L31 PolarHBondContact O-N 3.49Å; I27-A41 HydrophobicContact CB-CB 4.29Å; I27-A41 HydrophobicContact CG2-CB 3.66Å; I27-I45 HydrophobicContact CD1-CD1 4.1Å; I27-I45 HydrophobicContact CD1-CG1 3.65Å; I27-I56 HydrophobicContact CD1-CD1 3.38Å; I27-I56 HydrophobicContact CD1-CG1 4.05Å
28A75.6Confident71.8Confident30 Ų3075.1 Ų75.125%0.24840%0.403CS..Hα-helixtrans-60-38.6178.800000111.9R24 E25 K32 A41R24-A28 WeakPolarHBondContact O-CB 3.07Å; R24-A28 PolarHBondContact O-N 2.81Å; E25-A28 PolarHBondContact O-N 2.87Å; A28-K32 VanDerWaalsContact O-CB 3.28Å; A28-K32 WeakPolarHBondContact O-CB 3.48Å; A28-K32 PolarHBondContact O-N 2.89Å; A28-A41 HydrophobicContact CB-CB 4.27Å
29Q75.9Confident70.8Confident104 Ų10473.5 Ų73.549%0.48640%0.402SS..Hα-helixtrans-68.2-45.2177.4-176.4168.7-11.600111.8E25 E26 I27 K32 E33E25-Q29 WeakPolarHBondContact O-CB 3.26Å; E25-Q29 PolarHBondContact O-N 2.84Å; E26-Q29 PolarHBondContact O-N 3.01Å; I27-Q29 VanDerWaalsContact C-N 3.26Å; I27-Q29 PolarHBondContact O-N 3.5Å; Q29-K32 WeakPolarHBondContact O-CB 3.08Å; Q29-K32 PolarHBondContact O-N 3.37Å; Q29-E33 PolarHBondContact O-N 3.14Å
30C71.9Confident69.8Low26 Ų2671.6 Ų71.618%0.17639%0.393CS..Hα-helixtrans-63.3-45.5175.5176.80000111.7I14 E26 I27 K32 E33 V34I14-C30 HydrophobicContact CB-CB 4.26Å; I14-C30 HydrophobicContact CD1-CB 4.23Å; I14-C30 HydrophobicContact CG1-CB 3.67Å; I14-C30 VanDerWaalsContact CG1-SG 3.51Å; I14-C30 HydrophobicContact CG2-CB 3.84Å; E26-C30 WeakPolarHBondContact O-CB 3.41Å; E26-C30 PolarHBondContact O-N 3.43Å; I27-C30 PolarHBondContact O-N 3.04Å; C30-K32 PolarHBondContact O-N 3.04Å; C30-E33 PolarHBondContact O-N 3.01Å; C30-E33 VanDerWaalsContact O-N 3.08Å; C30-V34 VanDerWaalsContact O-CG2 3.3Å; C30-V34 WeakPolarHBondContact O-CG2 3.27Å; C30-V34 PolarHBondContact O-N 3.06Å
31L67.5Low69Low28 Ų2870.2 Ų70.215%0.14738%0.378CS..Hα-helixtrans-58.6-39.1176.1-69.3-172000110.8I27 V34 G35 V36 V40 A41I27-L31 HydrophobicContact CG2-CD1 4.15Å; I27-L31 HydrophobicContact CG2-CG 4.24Å; I27-L31 WeakPolarHBondContact O-CB 3.37Å; I27-L31 VanDerWaalsContact O-CG 3.29Å; I27-L31 WeakPolarHBondContact O-CG 3.45Å; I27-L31 PolarHBondContact O-N 3.49Å; L31-V34 CarbonylContact O-C 3.05Å; L31-V34 PolarHBondContact O-N 3.13Å; L31-G35 PolarHBondContact O-N 2.82Å; L31-V36 CarbonylContact C-O 3.49Å; L31-V36 VanDerWaalsContact C-O 3.31Å; L31-V36 HydrophobicContact CB-CB 4.05Å; L31-V36 HydrophobicContact CB-CG1 4.42Å; L31-V36 HydrophobicContact CD1-CG1 4.32Å; L31-V36 HydrophobicContact CD2-CB 3.99Å; L31-V36 HydrophobicContact CD2-CG1 4Å; L31-V36 HydrophobicContact CD2-CG2 4.46Å; L31-V36 HydrophobicContact CG-CB 4.49Å; L31-V36 HydrophobicContact CG-CG1 4.49Å; L31-V36 WeakPolarHBondContact O-CA 3.17Å; L31-V36 PolarHBondContact O-N 3.42Å; L31-V36 VanDerWaalsContact O-O 3.08Å; L31-V40 HydrophobicContact CD1-CB 3.99Å; L31-V40 HydrophobicContact CD1-CG1 4.22Å; L31-A41 HydrophobicContact CD1-CB 3.67Å; L31-A41 VanDerWaalsContact CD1-N 3.32Å
32K65.1Low68.3Low168 Ų16871.7 Ų71.773%0.7339%0.39SS*.Hα-helixtrans-63.2-41.8174.1-170.8179.5-178.4-177.70112.8A28 Q29 C30 V34 G35A28-K32 VanDerWaalsContact O-CB 3.28Å; A28-K32 WeakPolarHBondContact O-CB 3.48Å; A28-K32 PolarHBondContact O-N 2.89Å; Q29-K32 WeakPolarHBondContact O-CB 3.08Å; Q29-K32 PolarHBondContact O-N 3.37Å; C30-K32 PolarHBondContact O-N 3.04Å; K32-V34 VanDerWaalsContact C-N 3.29Å; K32-V34 PolarHBondContact O-N 2.73Å; K32-G35 PolarHBondContact O-N 3.5Å
33E65.8Low67.6Low132 Ų13275.5 Ų75.562%0.61741%0.406SS*.Hα-helixtrans-64.4-33.8175.2-73.5-172.781.100112.2K16 Q29 C30 G35K16-E33 IonicContact NZ-OE2 3.67Å; Q29-E33 PolarHBondContact O-N 3.14Å; C30-E33 PolarHBondContact O-N 3.01Å; C30-E33 VanDerWaalsContact O-N 3.08Å; E33-G35 VanDerWaalsContact C-N 3.3Å
34V62.2Low66.9Low103 Ų10375.6 Ų75.662%0.62441%0.405SS*.THydrogen-bonded Turntrans-83.9-4.8178.4-176.10000112.2C30 L31 K32 V36C30-V34 VanDerWaalsContact O-CG2 3.3Å; C30-V34 WeakPolarHBondContact O-CG2 3.27Å; C30-V34 PolarHBondContact O-N 3.06Å; L31-V34 CarbonylContact O-C 3.05Å; L31-V34 PolarHBondContact O-N 3.13Å; K32-V34 VanDerWaalsContact C-N 3.29Å; K32-V34 PolarHBondContact O-N 2.73Å; V34-V36 VanDerWaalsContact C-N 3.35Å; V34-V36 HydrophobicContact CB-CG2 4.39Å; V34-V36 HydrophobicContact CG1-CG2 4.08Å
35G54.5Low66.5Low69 Ų6968.5 Ų68.571%0.71138%0.379SS*.THydrogen-bonded Turntrans7718.6-177.900000114.2L31 K32 E33L31-G35 PolarHBondContact O-N 2.82Å; K32-G35 PolarHBondContact O-N 3.5Å; E33-G35 VanDerWaalsContact C-N 3.3Å
36V54.4Low66Low44 Ų4470.5 Ų70.527%0.26739%0.386SS..  trans-93.3132175.8-179.10000109.5L31 V34 V40L31-V36 CarbonylContact C-O 3.49Å; L31-V36 VanDerWaalsContact C-O 3.31Å; L31-V36 HydrophobicContact CB-CB 4.05Å; L31-V36 HydrophobicContact CB-CG1 4.42Å; L31-V36 HydrophobicContact CD1-CG1 4.32Å; L31-V36 HydrophobicContact CD2-CB 3.99Å; L31-V36 HydrophobicContact CD2-CG1 4Å; L31-V36 HydrophobicContact CD2-CG2 4.46Å; L31-V36 HydrophobicContact CG-CB 4.49Å; L31-V36 HydrophobicContact CG-CG1 4.49Å; L31-V36 WeakPolarHBondContact O-CA 3.17Å; L31-V36 PolarHBondContact O-N 3.42Å; L31-V36 VanDerWaalsContact O-O 3.08Å; V34-V36 VanDerWaalsContact C-N 3.35Å; V34-V36 HydrophobicContact CB-CG2 4.39Å; V34-V36 HydrophobicContact CG1-CG2 4.08Å; V36-V40 HydrophobicContact CG1-CB 4.02Å; V36-V40 HydrophobicContact CG1-CG1 4.22Å; V36-V40 HydrophobicContact CG1-CG2 3.88Å
37C50.7Low65.4Low71 Ų7176 Ų7648%0.4841%0.411SS..  trans-57.9137.3-177.9-57.80000112N39 V40C37-N39 PolarHBondContact O-N 3.45Å; C37-N39 VanDerWaalsContact O-N 3.08Å; C37-V40 WeakPolarHBondContact O-CB 3.31Å; C37-V40 WeakPolarHBondContact O-CG2 3.45Å; C37-V40 PolarHBondContact O-N 3.41Å
38P55Low65.2Low84 Ų8475.8 Ų75.855%0.54541%0.41SS..THydrogen-bonded Turntrans-61.3-22-177.723.9-34.1000113.5V40 A41P38-V40 PolarHBondContact O-N 2.84Å; P38-V40 VanDerWaalsContact O-N 3.07Å; P38-A41 VanDerWaalsContact O-CB 3.32Å; P38-A41 WeakPolarHBondContact O-CB 3.41Å; P38-A41 PolarHBondContact O-N 2.87Å
39N59.3Low65.3Low137 Ų13775.5 Ų75.573%0.73341%0.405SS*.Hα-helixtrans-57.3-23.9174.5-12241.2000113.3C37 K43C37-N39 PolarHBondContact O-N 3.45Å; C37-N39 VanDerWaalsContact O-N 3.08Å; N39-K43 PolarHBondContact O-N 3.26Å
40V60Low64.9Low26 Ų2676 Ų7616%0.15841%0.408CS..Hα-helixtrans-75.3-33.5177.8-178.80000110.7L31 V36 C37 P38 D42 K43 I44 R77L31-V40 HydrophobicContact CD1-CB 3.99Å; L31-V40 HydrophobicContact CD1-CG1 4.22Å; V36-V40 HydrophobicContact CG1-CB 4.02Å; V36-V40 HydrophobicContact CG1-CG1 4.22Å; V36-V40 HydrophobicContact CG1-CG2 3.88Å; C37-V40 WeakPolarHBondContact O-CB 3.31Å; C37-V40 WeakPolarHBondContact O-CG2 3.45Å; C37-V40 PolarHBondContact O-N 3.41Å; P38-V40 PolarHBondContact O-N 2.84Å; P38-V40 VanDerWaalsContact O-N 3.07Å; V40-D42 VanDerWaalsContact C-N 3.35Å; V40-K43 PolarHBondContact O-N 2.72Å; V40-I44 HydrophobicContact CG1-CD1 3.78Å; V40-I44 HydrophobicContact CG1-CG1 4.29Å; V40-I44 VanDerWaalsContact O-CG1 3.26Å; V40-I44 WeakPolarHBondContact O-CG1 3.33Å; V40-I44 PolarHBondContact O-N 3.21Å; V40-R77 VanDerWaalsContact CG1-NH2 3.3Å
41A64.7Low65.1Low3 Ų379.1 Ų79.13%0.02542%0.423CS..Hα-helixtrans-60.4-48.5175.800000109.9I27 A28 L31 P38 K43 I44 I45I27-A41 HydrophobicContact CB-CB 4.29Å; I27-A41 HydrophobicContact CG2-CB 3.66Å; A28-A41 HydrophobicContact CB-CB 4.27Å; L31-A41 HydrophobicContact CD1-CB 3.67Å; L31-A41 VanDerWaalsContact CD1-N 3.32Å; P38-A41 VanDerWaalsContact O-CB 3.32Å; P38-A41 WeakPolarHBondContact O-CB 3.41Å; P38-A41 PolarHBondContact O-N 2.87Å; A41-K43 VanDerWaalsContact C-N 3.29Å; A41-K43 PolarHBondContact O-N 3.02Å; A41-I44 PolarHBondContact O-N 3.4Å; A41-I44 VanDerWaalsContact O-N 3.17Å; A41-I45 HydrophobicContact CB-CD1 4.29Å; A41-I45 WeakPolarHBondContact O-CB 3.42Å; A41-I45 VanDerWaalsContact O-CD1 3.25Å; A41-I45 WeakPolarHBondContact O-CD1 3.27Å; A41-I45 WeakPolarHBondContact O-CG1 3.41Å; A41-I45 PolarHBondContact O-N 3.21Å
42D67.8Low65.3Low107 Ų10782.7 Ų82.757%0.57245%0.451SS*.Hα-helixtrans-57.6-44.5-179.1-163.6-96000111.5V40 I45 K46V40-D42 VanDerWaalsContact C-N 3.35Å; D42-I45 PolarHBondContact O-N 2.78Å; D42-K46 VanDerWaalsContact O-CB 3.25Å; D42-K46 WeakPolarHBondContact O-CB 3.43Å; D42-K46 PolarHBondContact O-N 2.83Å
43K67.1Low66Low81 Ų8179.1 Ų79.135%0.35244%0.44SS..Hα-helixtrans-64.3-46.7176.5-169.2175.6176.2-176.20112.2N39 V40 A41 I45 K46 E47 E80N39-K43 PolarHBondContact O-N 3.26Å; V40-K43 PolarHBondContact O-N 2.72Å; A41-K43 VanDerWaalsContact C-N 3.29Å; A41-K43 PolarHBondContact O-N 3.02Å; K43-I45 PolarHBondContact O-N 3.1Å; K43-K46 PolarHBondContact O-N 3.19Å; K43-E47 VanDerWaalsContact CE-OE2 3.22Å; K43-E47 WeakPolarHBondContact CE-OE2 3.3Å; K43-E47 WeakPolarHBondContact CG-OE2 3.46Å; K43-E47 WeakPolarHBondContact O-CB 3.24Å; K43-E47 WeakPolarHBondContact O-CG 3.11Å; K43-E47 PolarHBondContact O-N 2.96Å; K43-E80 IonicContact NZ-OE1 2.85Å; K43-E80 PolarHBondContact NZ-OE1 2.9Å; K43-E80 IonicContact NZ-OE2 3.48Å; K43-E80 PolarHBondContact NZ-OE2 3.44Å
44I67.7Low66.3Low46 Ų4674.6 Ų74.624%0.23643%0.429CS..Hα-helixtrans-59.3-48.7177.3-69.7168.1000109.9V40 A41 K46 E47 T48 I56V40-I44 HydrophobicContact CG1-CD1 3.78Å; V40-I44 HydrophobicContact CG1-CG1 4.29Å; V40-I44 VanDerWaalsContact O-CG1 3.26Å; V40-I44 WeakPolarHBondContact O-CG1 3.33Å; V40-I44 PolarHBondContact O-N 3.21Å; A41-I44 PolarHBondContact O-N 3.4Å; A41-I44 VanDerWaalsContact O-N 3.17Å; I44-K46 PolarHBondContact O-N 2.78Å; I44-E47 PolarHBondContact O-N 3.11Å; I44-T48 WeakPolarHBondContact O-CB 3.48Å; I44-T48 PolarHBondContact O-N 3.16Å; I44-T48 PolarHBondContact O-OG1 3.09Å; I44-I56 HydrophobicContact CG2-CD1 4.24Å
45I71.2Confident67.2Low20 Ų2073 Ų7310%0.10341%0.413CS..Hα-helixtrans-59.6-50.7179.8-63.8155.3000109.4R24 I27 A41 D42 K43 E47 T48 D49 I56R24-I45 VanDerWaalsContact CA-CD1 3.49Å; R24-I45 HydrophobicContact CB-CD1 3.47Å; R24-I45 VanDerWaalsContact CB-CD1 3.47Å; I27-I45 HydrophobicContact CD1-CD1 4.1Å; I27-I45 HydrophobicContact CD1-CG1 3.65Å; A41-I45 HydrophobicContact CB-CD1 4.29Å; A41-I45 WeakPolarHBondContact O-CB 3.42Å; A41-I45 VanDerWaalsContact O-CD1 3.25Å; A41-I45 WeakPolarHBondContact O-CD1 3.27Å; A41-I45 WeakPolarHBondContact O-CG1 3.41Å; A41-I45 PolarHBondContact O-N 3.21Å; D42-I45 PolarHBondContact O-N 2.78Å; K43-I45 PolarHBondContact O-N 3.1Å; I45-E47 VanDerWaalsContact C-N 3.25Å; I45-E47 PolarHBondContact O-N 3.05Å; I45-T48 PolarHBondContact O-N 3.44Å; I45-D49 HydrophobicContact CG2-CB 4.07Å; I45-D49 WeakPolarHBondContact O-CA 3.45Å; I45-D49 WeakPolarHBondContact O-CB 3.34Å; I45-D49 PolarHBondContact O-N 2.95Å; I45-I56 HydrophobicContact CB-CD1 4.38Å; I45-I56 HydrophobicContact CG1-CD1 3.88Å; I45-I56 HydrophobicContact CG1-CG1 4.44Å
46K71.9Confident68.4Low173 Ų17369.8 Ų69.875%0.75238%0.38SS*.Hα-helixtrans-59.8-33.8-179.8-170.7176.3-177.5178.50113.8D42 K43 I44D42-K46 VanDerWaalsContact O-CB 3.25Å; D42-K46 WeakPolarHBondContact O-CB 3.43Å; D42-K46 PolarHBondContact O-N 2.83Å; K43-K46 PolarHBondContact O-N 3.19Å; I44-K46 PolarHBondContact O-N 2.78Å
47E70.1Confident69.8Low133 Ų13368.8 Ų68.862%0.62138%0.375SS*.Hα-helixtrans-81.9-20.7177-70.2-169.38900113.4K43 I44 I45K43-E47 VanDerWaalsContact CE-OE2 3.22Å; K43-E47 WeakPolarHBondContact CE-OE2 3.3Å; K43-E47 WeakPolarHBondContact CG-OE2 3.46Å; K43-E47 WeakPolarHBondContact O-CB 3.24Å; K43-E47 WeakPolarHBondContact O-CG 3.11Å; K43-E47 PolarHBondContact O-N 2.96Å; I44-E47 PolarHBondContact O-N 3.11Å; I45-E47 VanDerWaalsContact C-N 3.25Å; I45-E47 PolarHBondContact O-N 3.05Å
48T71.2Confident71.2Confident6 Ų668 Ų684%0.03737%0.365CS..Hα-helixtrans-106.8-33.4-170.3-54.10000113.5I44 I45 M50 I56 E60 A64I44-T48 WeakPolarHBondContact O-CB 3.48Å; I44-T48 PolarHBondContact O-N 3.16Å; I44-T48 PolarHBondContact O-OG1 3.09Å; I45-T48 PolarHBondContact O-N 3.44Å; T48-M50 PolarHBondContact O-N 3.04Å; T48-I56 HydrophobicContact CG2-CB 4.44Å; T48-I56 HydrophobicContact CG2-CD1 3.9Å; T48-I56 HydrophobicContact CG2-CG1 4.13Å; T48-I56 HydrophobicContact CG2-CG2 3.56Å; T48-E60 VanDerWaalsContact CG2-C 3.49Å; T48-E60 HydrophobicContact CG2-CB 3.75Å; T48-E60 VanDerWaalsContact CG2-O 3.22Å; T48-E60 WeakPolarHBondContact CG2-O 3.19Å; T48-A64 HydrophobicContact CG2-CB 3.48Å; T48-A64 VanDerWaalsContact CG2-CB 3.48Å; T48-A64 WeakPolarHBondContact OG1-CB 3.3Å
49D77.9Confident72.3Confident25 Ų2571.7 Ų71.713%0.13438%0.376CS..  trans-72.273179.7-17522.7000109.7I45 N51 S52 D53 G54I45-D49 HydrophobicContact CG2-CB 4.07Å; I45-D49 WeakPolarHBondContact O-CA 3.45Å; I45-D49 WeakPolarHBondContact O-CB 3.34Å; I45-D49 PolarHBondContact O-N 2.95Å; D49-N51 PolarHBondContact O-N 3.44Å; D49-N51 PolarHBondContact OD1-OD1 3.1Å; D49-S52 VanDerWaalsContact CG-CA 3.48Å; D49-S52 PolarHBondContact O-N 3.04Å; D49-S52 WeakPolarHBondContact OD1-CA 3.01Å; D49-S52 PolarHBondContact OD1-N 3.36Å; D49-S52 VanDerWaalsContact OD1-N 3.09Å; D49-S52 VanDerWaalsContact OD2-CA 3.29Å; D49-S52 WeakPolarHBondContact OD2-CA 3.33Å; D49-D53 PolarHBondContact OD1-N 3.34Å; D49-G54 PolarHBondContact OD1-N 3.24Å; D49-G54 WeakPolarHBondContact OD2-CA 3.4Å; D49-G54 PolarHBondContact OD2-N 3.48Å
50M67.2Low73.3Confident113 Ų11366.1 Ų66.156%0.55735%0.345SS*.THydrogen-bonded Turntrans-69.6-26.1-176.2-68.4-17117900111.6T48 E60 N63T48-M50 PolarHBondContact O-N 3.04Å; M50-E60 PolarHBondContact N-OE1 2.88Å; M50-E60 VanDerWaalsContact N-OE1 3.16Å; M50-N63 WeakPolarHBondContact CE-ND2 3.29Å
51N75.2Confident74.1Confident92 Ų9266.1 Ų66.149%0.49234%0.342SS..THydrogen-bonded Turntrans-92.1-3.6177.665.617000113.2D49 D53D49-N51 PolarHBondContact O-N 3.44Å; D49-N51 PolarHBondContact OD1-OD1 3.1Å; N51-D53 PolarHBondContact O-N 2.96Å; N51-D53 VanDerWaalsContact O-N 3.16Å; N51-D53 VanDerWaalsContact OD1-CB 3.24Å; N51-D53 WeakPolarHBondContact OD1-CB 3.33Å; N51-D53 PolarHBondContact OD1-N 2.89Å
52S73.1Confident74.6Confident103 Ų10367.2 Ų67.272%0.7235%0.347SS*.  trans53.828.8-178.7-59.60000113.5D49 G54D49-S52 VanDerWaalsContact CG-CA 3.48Å; D49-S52 PolarHBondContact O-N 3.04Å; D49-S52 WeakPolarHBondContact OD1-CA 3.01Å; D49-S52 PolarHBondContact OD1-N 3.36Å; D49-S52 VanDerWaalsContact OD1-N 3.09Å; D49-S52 VanDerWaalsContact OD2-CA 3.29Å; D49-S52 WeakPolarHBondContact OD2-CA 3.33Å; S52-G54 VanDerWaalsContact C-N 3.25Å
53D78.6Confident74.9Confident94 Ų9465 Ų6550%0.50334%0.336SS..SBendtrans-84.6-5.3179.2-160.6-116.9000111.2D49 N51 K55D49-D53 PolarHBondContact OD1-N 3.34Å; N51-D53 PolarHBondContact O-N 2.96Å; N51-D53 VanDerWaalsContact O-N 3.16Å; N51-D53 VanDerWaalsContact OD1-CB 3.24Å; N51-D53 WeakPolarHBondContact OD1-CB 3.33Å; N51-D53 PolarHBondContact OD1-N 2.89Å; D53-K55 HydrophobicContact CB-CG 4.38Å; D53-K55 PolarHBondContact O-N 3.28Å; D53-K55 WeakPolarHBondContact OD1-CD 3.31Å; D53-K55 WeakPolarHBondContact OD1-CE 3.38Å; D53-K55 IonicContact OD1-NZ 2.65Å; D53-K55 PolarHBondContact OD1-NZ 3.43Å
54G72.4Confident75.2Confident37 Ų3761.8 Ų61.838%0.38132%0.324SS..SBendtrans77.29.7178.400000114D49 S52D49-G54 PolarHBondContact OD1-N 3.24Å; D49-G54 WeakPolarHBondContact OD2-CA 3.4Å; D49-G54 PolarHBondContact OD2-N 3.48Å; S52-G54 VanDerWaalsContact C-N 3.25Å
55K81.4Confident75.1Confident69 Ų6961.3 Ų61.330%0.332%0.322SS..EExtended strand (participates in β ladder)trans-133.4136.5177.873.4-169.6-172.7-142.20109.7F21 D53F21-K55 HydrophobicContact CB-CB 4.17Å; F21-K55 HydrophobicContact CB-CD 4.15Å; F21-K55 HydrophobicContact CB-CG 4.25Å; F21-K55 HydrophobicContact CD1-CD 3.74Å; F21-K55 HydrophobicContact CD1-CG 3.88Å; F21-K55 HydrophobicContact CE1-CD 4.3Å; F21-K55 HydrophobicContact CG-CD 3.92Å; F21-K55 HydrophobicContact CG-CG 4.29Å; D53-K55 HydrophobicContact CB-CG 4.38Å; D53-K55 PolarHBondContact O-N 3.28Å; D53-K55 WeakPolarHBondContact OD1-CD 3.31Å; D53-K55 WeakPolarHBondContact OD1-CE 3.38Å; D53-K55 IonicContact OD1-NZ 2.65Å; D53-K55 PolarHBondContact OD1-NZ 3.43Å
56I79.7Confident74.9Confident1 Ų167.4 Ų67.41%0.00534%0.344CS..EExtended strand (participates in β ladder)trans-95.3111.8178.7-59.1-177.9000108.6F21 L22 I27 I44 I45 T48 E60F21-I56 CarbonylContact C-O 3.55Å; F21-I56 WeakPolarHBondContact CA-O 3.17Å; L22-I56 HydrophobicContact CB-CB 4.28Å; L22-I56 PolarHBondContact N-O 3.34Å; L22-I56 PolarHBondContact O-N 3.09Å; I27-I56 HydrophobicContact CD1-CD1 3.38Å; I27-I56 HydrophobicContact CD1-CG1 4.05Å; I44-I56 HydrophobicContact CG2-CD1 4.24Å; I45-I56 HydrophobicContact CB-CD1 4.38Å; I45-I56 HydrophobicContact CG1-CD1 3.88Å; I45-I56 HydrophobicContact CG1-CG1 4.44Å; T48-I56 HydrophobicContact CG2-CB 4.44Å; T48-I56 HydrophobicContact CG2-CD1 3.9Å; T48-I56 HydrophobicContact CG2-CG1 4.13Å; T48-I56 HydrophobicContact CG2-CG2 3.56Å; I56-E60 HydrophobicContact CG2-CB 3.85Å
57S83.1Confident74.5Confident23 Ų2365.7 Ų65.716%0.16134%0.336CS..EExtended strand (participates in β ladder)trans-66.4158.7170.359.80000111.8E59 E60 Y61S57-E59 PolarHBondContact O-N 2.92Å; S57-E60 WeakPolarHBondContact CB-OE2 3.41Å; S57-E60 PolarHBondContact N-OE2 3.45Å; S57-E60 PolarHBondContact O-N 3.49Å; S57-E60 VanDerWaalsContact O-N 3.07Å; S57-E60 WeakPolarHBondContact OG-CB 3.33Å; S57-E60 VanDerWaalsContact OG-CG 3.27Å; S57-E60 WeakPolarHBondContact OG-CG 3.04Å; S57-E60 PolarHBondContact OG-N 3.29Å; S57-E60 PolarHBondContact OG-OE2 2.92Å; S57-Y61 WeakPolarHBondContact O-CB 3.25Å; S57-Y61 PolarHBondContact O-N 2.94Å
58L80.2Confident73.6Confident55 Ų5563.7 Ų63.729%0.28833%0.329SS..Hα-helixtrans-52.7-39.6174.8179.967.3000111.9F11 Y61 L62F11-L58 HydrophobicContact CB-CD1 3.83Å; F11-L58 HydrophobicContact CD1-CD1 3.86Å; F11-L58 HydrophobicContact CD2-CB 4.42Å; F11-L58 HydrophobicContact CD2-CD1 3.64Å; F11-L58 HydrophobicContact CE1-CB 4.28Å; F11-L58 HydrophobicContact CE1-CD1 4.35Å; F11-L58 VanDerWaalsContact CE2-CA 3.43Å; F11-L58 HydrophobicContact CE2-CB 3.99Å; F11-L58 HydrophobicContact CE2-CD1 4.1Å; F11-L58 HydrophobicContact CG-CD1 3.49Å; F11-L58 VanDerWaalsContact CG-CD1 3.49Å; F11-L58 HydrophobicContact CZ-CB 3.95Å; F11-L58 HydrophobicContact CZ-CD1 4.45Å; L58-Y61 PolarHBondContact O-N 3.41Å; L58-L62 HydrophobicContact CD1-CD1 4.3Å; L58-L62 HydrophobicContact CD1-CG 4.24Å; L58-L62 HydrophobicContact CG-CD1 3.99Å; L58-L62 HydrophobicContact CG-CG 4.34Å; L58-L62 WeakPolarHBondContact O-CB 3.4Å; L58-L62 WeakPolarHBondContact O-CG 3.43Å; L58-L62 PolarHBondContact O-N 3.33Å
59E79.5Confident72.5Confident162 Ų16266.9 Ų66.976%0.75735%0.35SS*.Hα-helixtrans-64.7-44.1177.3-70.3-177.586.200112.2S57 L62 N63S57-E59 PolarHBondContact O-N 2.92Å; E59-L62 PolarHBondContact O-N 2.77Å; E59-N63 WeakPolarHBondContact O-CB 3.33Å; E59-N63 PolarHBondContact O-N 2.71Å
60E80.2Confident71Confident19 Ų1970.1 Ų70.19%0.08937%0.372CS..Hα-helixtrans-63.9-42.8175-74.2170.6122.800111.3T48 M50 I56 S57 N63 A64T48-E60 VanDerWaalsContact CG2-C 3.49Å; T48-E60 HydrophobicContact CG2-CB 3.75Å; T48-E60 VanDerWaalsContact CG2-O 3.22Å; T48-E60 WeakPolarHBondContact CG2-O 3.19Å; M50-E60 PolarHBondContact N-OE1 2.88Å; M50-E60 VanDerWaalsContact N-OE1 3.16Å; I56-E60 HydrophobicContact CG2-CB 3.85Å; S57-E60 WeakPolarHBondContact CB-OE2 3.41Å; S57-E60 PolarHBondContact N-OE2 3.45Å; S57-E60 PolarHBondContact O-N 3.49Å; S57-E60 VanDerWaalsContact O-N 3.07Å; S57-E60 WeakPolarHBondContact OG-CB 3.33Å; S57-E60 VanDerWaalsContact OG-CG 3.27Å; S57-E60 WeakPolarHBondContact OG-CG 3.04Å; S57-E60 PolarHBondContact OG-N 3.29Å; S57-E60 PolarHBondContact OG-OE2 2.92Å; E60-N63 PolarHBondContact O-N 2.91Å; E60-A64 WeakPolarHBondContact O-CB 3.42Å; E60-A64 PolarHBondContact O-N 2.79Å
61Y75.6Confident70Confident27 Ų2776.1 Ų76.111%0.10639%0.389CS..Hα-helixtrans-59.8-49.2175.9179.5-108.4000111.9W7 V10 F11 L22 S57 L58 N63 A64 L65W7-Y61 HydrophobicContact CB-CE1 4.26Å; W7-Y61 WeakPolarHBondContact O-CE1 3.46Å; V10-Y61 WeakPolarHBondContact CG1-OH 3.22Å; F11-Y61 HydrophobicContact CB-CD1 4.08Å; F11-Y61 HydrophobicContact CB-CE1 3.96Å; F11-Y61 AromaticContact CD2-CD1 3.58Å; F11-Y61 HydrophobicContact CD2-CD1 3.58Å; F11-Y61 HydrophobicContact CD2-CD2 4.46Å; F11-Y61 HydrophobicContact CD2-CE1 4.19Å; F11-Y61 AromaticContact CD2-CG 3.71Å; F11-Y61 HydrophobicContact CD2-CG 3.71Å; F11-Y61 HydrophobicContact CE2-CG 4.31Å; F11-Y61 HydrophobicContact CG-CD1 4.31Å; L22-Y61 HydrophobicContact CD1-CD2 3.86Å; L22-Y61 HydrophobicContact CD1-CE2 4.1Å; L22-Y61 HydrophobicContact CD1-CG 4.29Å; S57-Y61 WeakPolarHBondContact O-CB 3.25Å; S57-Y61 PolarHBondContact O-N 2.94Å; L58-Y61 PolarHBondContact O-N 3.41Å; Y61-N63 VanDerWaalsContact C-N 3.3Å; Y61-N63 PolarHBondContact O-N 2.83Å; Y61-A64 PolarHBondContact O-N 3.15Å; Y61-L65 HydrophobicContact CD1-CD1 3.75Å; Y61-L65 HydrophobicContact CD1-CG 4.49Å; Y61-L65 HydrophobicContact CD2-CD1 4.45Å; Y61-L65 HydrophobicContact CE1-CD1 3.23Å; Y61-L65 HydrophobicContact CE1-CG 4.23Å; Y61-L65 HydrophobicContact CE2-CD1 3.99Å; Y61-L65 HydrophobicContact CE2-CG 4.23Å; Y61-L65 HydrophobicContact CG-CD1 4.35Å; Y61-L65 WeakPolarHBondContact O-CB 3.29Å; Y61-L65 VanDerWaalsContact O-CG 3.32Å; Y61-L65 WeakPolarHBondContact O-CG 3.5Å; Y61-L65 PolarHBondContact O-N 3.37Å
62L74.8Confident68.4Low25 Ų2580.6 Ų80.613%0.13141%0.407CS..Hα-helixtrans-62.3-40176.2-68.3171.8000110.9W7 L58 E59 L65 R66W7-L62 HydrophobicContact CB-CD2 3.61Å; W7-L62 HydrophobicContact CD2-CD2 4.28Å; W7-L62 HydrophobicContact CE3-CD2 3.59Å; W7-L62 HydrophobicContact CG-CD2 4.36Å; L58-L62 HydrophobicContact CD1-CD1 4.3Å; L58-L62 HydrophobicContact CD1-CG 4.24Å; L58-L62 HydrophobicContact CG-CD1 3.99Å; L58-L62 HydrophobicContact CG-CG 4.34Å; L58-L62 WeakPolarHBondContact O-CB 3.4Å; L58-L62 WeakPolarHBondContact O-CG 3.43Å; L58-L62 PolarHBondContact O-N 3.33Å; E59-L62 PolarHBondContact O-N 2.77Å; L62-L65 PolarHBondContact O-N 2.83Å; L62-R66 WeakPolarHBondContact O-CB 3.49Å; L62-R66 WeakPolarHBondContact O-CG 3.29Å; L62-R66 PolarHBondContact O-N 3.39Å
63N75.9Confident66.7Low61 Ų6182.6 Ų82.633%0.32640%0.403SS..Hα-helixtrans-66.5-40.9178-170.348.3000112M50 E59 E60 Y61 R66 K67M50-N63 WeakPolarHBondContact CE-ND2 3.29Å; E59-N63 WeakPolarHBondContact O-CB 3.33Å; E59-N63 PolarHBondContact O-N 2.71Å; E60-N63 PolarHBondContact O-N 2.91Å; Y61-N63 VanDerWaalsContact C-N 3.3Å; Y61-N63 PolarHBondContact O-N 2.83Å; N63-R66 PolarHBondContact O-N 2.87Å; N63-K67 WeakPolarHBondContact O-CG 3.45Å; N63-K67 PolarHBondContact O-N 2.75Å
64A71.5Confident64.9Low13 Ų1380.8 Ų80.811%0.10740%0.396CS..Hα-helixtrans-65.3-43.4174.500000111.9T48 E60 Y61 R66 K67 L68T48-A64 HydrophobicContact CG2-CB 3.48Å; T48-A64 VanDerWaalsContact CG2-CB 3.48Å; T48-A64 WeakPolarHBondContact OG1-CB 3.3Å; E60-A64 WeakPolarHBondContact O-CB 3.42Å; E60-A64 PolarHBondContact O-N 2.79Å; Y61-A64 PolarHBondContact O-N 3.15Å; A64-R66 VanDerWaalsContact C-N 3.32Å; A64-R66 PolarHBondContact O-N 3.47Å; A64-K67 CarbonylContact O-C 3.58Å; A64-K67 PolarHBondContact O-N 2.61Å; A64-K67 VanDerWaalsContact O-N 3.15Å; A64-L68 WeakPolarHBondContact O-CG 3.32Å; A64-L68 PolarHBondContact O-N 3.37Å
65L67Low63.6Low36 Ų3681.9 Ų81.919%0.18840%0.396CS..Hα-helixtrans-64.8-34.4174.8-72.9-179.6000113W7 Y61 L62 K67 L68W7-L65 HydrophobicContact CB-CD1 3.68Å; W7-L65 HydrophobicContact CD2-CB 3.97Å; W7-L65 HydrophobicContact CD2-CD1 3.66Å; W7-L65 HydrophobicContact CE3-CB 4.14Å; W7-L65 HydrophobicContact CE3-CD1 4.33Å; W7-L65 HydrophobicContact CG-CD1 3.36Å; W7-L65 HydrophobicContact CH2-CB 4.19Å; W7-L65 HydrophobicContact CZ2-CB 4.03Å; W7-L65 HydrophobicContact CZ3-CB 4.26Å; Y61-L65 HydrophobicContact CD1-CD1 3.75Å; Y61-L65 HydrophobicContact CD1-CG 4.49Å; Y61-L65 HydrophobicContact CD2-CD1 4.45Å; Y61-L65 HydrophobicContact CE1-CD1 3.23Å; Y61-L65 HydrophobicContact CE1-CG 4.23Å; Y61-L65 HydrophobicContact CE2-CD1 3.99Å; Y61-L65 HydrophobicContact CE2-CG 4.23Å; Y61-L65 HydrophobicContact CG-CD1 4.35Å; Y61-L65 WeakPolarHBondContact O-CB 3.29Å; Y61-L65 VanDerWaalsContact O-CG 3.32Å; Y61-L65 WeakPolarHBondContact O-CG 3.5Å; Y61-L65 PolarHBondContact O-N 3.37Å; L62-L65 PolarHBondContact O-N 2.83Å; L65-K67 VanDerWaalsContact C-N 3.33Å; L65-L68 HydrophobicContact CD2-CD1 3.98Å; L65-L68 PolarHBondContact O-N 2.86Å
66R66.2Low62.2Low148 Ų14881.8 Ų81.856%0.55841%0.408SS*.Hα-helixtrans-67.7-32.3172.2-76.9175.3171.4171.42112.8E4 W7 L62 N63 A64E4-R66 IonicContact OE1-NH2 2.71Å; E4-R66 PolarHBondContact OE1-NH2 2.88Å; W7-R66 HydrophobicContact CH2-CG 3.77Å; W7-R66 HydrophobicContact CZ3-CG 3.54Å; L62-R66 WeakPolarHBondContact O-CB 3.49Å; L62-R66 WeakPolarHBondContact O-CG 3.29Å; L62-R66 PolarHBondContact O-N 3.39Å; N63-R66 PolarHBondContact O-N 2.87Å; A64-R66 VanDerWaalsContact C-N 3.32Å; A64-R66 PolarHBondContact O-N 3.47Å
67K63.4Low61.2Low138 Ų13886.8 Ų86.860%0.643%0.427SS*.Hα-helixtrans-79.8-26.6175.9-73.8179.9179.7-171.90112.6N63 A64 L65N63-K67 WeakPolarHBondContact O-CG 3.45Å; N63-K67 PolarHBondContact O-N 2.75Å; A64-K67 CarbonylContact O-C 3.58Å; A64-K67 PolarHBondContact O-N 2.61Å; A64-K67 VanDerWaalsContact O-N 3.15Å; L65-K67 VanDerWaalsContact C-N 3.33Å
68L51.7Low60.4Low90 Ų9088.6 Ų88.647%0.47143%0.43SS..SBendtrans-66.9126.3172.8-77.9162.4000108.5A64 L65A64-L68 WeakPolarHBondContact O-CG 3.32Å; A64-L68 PolarHBondContact O-N 3.37Å; L65-L68 HydrophobicContact CD2-CD1 3.98Å; L65-L68 PolarHBondContact O-N 2.86Å
69P48.4Very low59.9Low74 Ų7492.8 Ų92.848%0.48144%0.442SS..PPolyproline II helixtrans-58146.9174.925-32.4000109.1K73P69-K73 HydrophobicContact CB-CB 4.25Å
70P45.9Very low59.5Low92 Ų9289.4 Ų89.460%0.59743%0.426SS*.PPolyproline II helixtrans-49.6146.9178.919.7-31.6000109.9E72 K73P70-E72 CarbonylContact O-C 3.31Å; P70-E72 PolarHBondContact O-N 3.42Å; P70-K73 PolarHBondContact O-N 3.15Å
71R45.7Very low59.2Low239 Ų23990.2 Ų90.290%0.90243%0.432SS*.THydrogen-bonded Turntrans-44.1-16.5-174.9-97.1180170.1-170.7-3.1115
72E42.1Very low59.3Low187 Ų18789.2 Ų89.287%0.87443%0.429SS*.THydrogen-bonded Turntrans-85.78.5175.4-73.7171.272.700116.8P70P70-E72 CarbonylContact O-C 3.31Å; P70-E72 PolarHBondContact O-N 3.42Å
73K36.7Very low59.5Low145 Ų14592.9 Ų92.963%0.6345%0.445SS*.  trans-134.464.6172.3-70.3-172.3-179.5179.30114.1P69 P70P69-K73 HydrophobicContact CB-CB 4.25Å; P70-K73 PolarHBondContact O-N 3.15Å
74C41.4Very low59.6Low55 Ų5592.8 Ų92.837%0.37245%0.449SS..  trans-9223.4170.7-850000114.6A76 R77 W78C74-A76 PolarHBondContact O-N 3.01Å; C74-R77 HydrophobicContact CB-CB 4.06Å; C74-R77 PolarHBondContact O-N 3.18Å; C74-R77 VanDerWaalsContact O-N 3.1Å; C74-W78 PolarHBondContact O-N 3.38Å
75V46.2Very low60.1Low60 Ų6092.3 Ų92.336%0.36445%0.445SS..Hα-helixtrans-55.7-39.7172.5-162.90000110.1W78 R79 Y131 L135V75-W78 PolarHBondContact O-N 2.67Å; V75-R79 PolarHBondContact O-N 3.48Å; V75-Y131 HydrophobicContact CG1-CE1 4.48Å; V75-Y131 VanDerWaalsContact CG1-OH 3.26Å; V75-Y131 WeakPolarHBondContact CG1-OH 3.35Å; V75-Y131 PolarHBondContact O-OH 3.34Å; V75-L135 HydrophobicContact CG1-CD1 3.68Å; V75-L135 HydrophobicContact CG1-CD2 3.99Å
76A51.8Low60.9Low67 Ų6791.4 Ų91.455%0.55444%0.44SS*.Hα-helixtrans-63.8-40.9176.500000113.2C74 R79 E80C74-A76 PolarHBondContact O-N 3.01Å; A76-R79 VanDerWaalsContact O-CB 3.27Å; A76-R79 WeakPolarHBondContact O-CB 3.25Å; A76-R79 PolarHBondContact O-N 3.41Å; A76-E80 PolarHBondContact O-N 2.75Å; A76-E80 VanDerWaalsContact O-N 3.1Å
77R58.4Low61.3Low107 Ų10792.7 Ų92.740%0.40445%0.45SS..Hα-helixtrans-68.5-40.1179.2-172.9158.1-178.7163.2-4.7111.9V40 C74 R79 E80 V81V40-R77 VanDerWaalsContact CG1-NH2 3.3Å; C74-R77 HydrophobicContact CB-CB 4.06Å; C74-R77 PolarHBondContact O-N 3.18Å; C74-R77 VanDerWaalsContact O-N 3.1Å; R77-R79 VanDerWaalsContact C-N 3.25Å; R77-R79 PolarHBondContact O-N 3.08Å; R77-E80 PolarHBondContact O-N 3.37Å; R77-V81 WeakPolarHBondContact O-CG2 3.45Å; R77-V81 PolarHBondContact O-N 3.13Å
78W65.6Low62.1Low61 Ų6192.8 Ų92.823%0.23146%0.457CS..Hα-helixtrans-68.3-27.8174.4-65.4116.8000112.2C74 V75 V81 F82 F134 L135 V138 Y142C74-W78 PolarHBondContact O-N 3.38Å; V75-W78 PolarHBondContact O-N 2.67Å; W78-V81 HydrophobicContact CE3-CB 4.28Å; W78-V81 HydrophobicContact CE3-CG1 4.38Å; W78-V81 HydrophobicContact CE3-CG2 4.34Å; W78-F82 WeakPolarHBondContact O-CB 3.08Å; W78-F82 PolarHBondContact O-N 2.85Å; W78-F134 HydrophobicContact CB-CD1 4.4Å; W78-F134 HydrophobicContact CB-CE1 3.92Å; W78-F134 HydrophobicContact CD2-CE1 4.16Å; W78-F134 AromaticContact CE3-CE1 3.55Å; W78-F134 HydrophobicContact CE3-CE1 3.55Å; W78-F134 AromaticContact CE3-CZ 3.61Å; W78-F134 HydrophobicContact CE3-CZ 3.61Å; W78-F134 HydrophobicContact CG-CE1 4.35Å; W78-F134 HydrophobicContact CZ3-CE1 4.38Å; W78-F134 AromaticContact CZ3-CZ 3.99Å; W78-F134 HydrophobicContact CZ3-CZ 3.99Å; W78-L135 HydrophobicContact CB-CD2 3.81Å; W78-L135 HydrophobicContact CG-CD2 4.41Å; W78-V138 VanDerWaalsContact CD1-CG1 3.44Å; W78-V138 HydrophobicContact CD2-CB 4.38Å; W78-V138 HydrophobicContact CD2-CG1 3.82Å; W78-V138 HydrophobicContact CD2-CG2 3.67Å; W78-V138 HydrophobicContact CE3-CG2 3.82Å; W78-V138 HydrophobicContact CG-CG1 3.91Å; W78-V138 HydrophobicContact CG-CG2 4.15Å; W78-V138 HydrophobicContact CH2-CG2 4.13Å; W78-V138 HydrophobicContact CZ2-CG1 3.73Å; W78-V138 HydrophobicContact CZ2-CG2 4.02Å; W78-V138 HydrophobicContact CZ3-CG2 4.04Å; W78-Y142 HydrophobicContact CH2-CE2 4.05Å; W78-Y142 HydrophobicContact CZ2-CD2 4.28Å; W78-Y142 AromaticContact CZ2-CE2 3.67Å; W78-Y142 HydrophobicContact CZ2-CE2 3.67Å
79R69.7Low63.4Low142 Ų14291.3 Ų91.354%0.53646%0.464SS..Hα-helixtrans-63.9-44.4169.2-161.9-179.5175.8-148-0.8112.1V75 A76 R77 F82 Q83 Y131V75-R79 PolarHBondContact O-N 3.48Å; A76-R79 VanDerWaalsContact O-CB 3.27Å; A76-R79 WeakPolarHBondContact O-CB 3.25Å; A76-R79 PolarHBondContact O-N 3.41Å; R77-R79 VanDerWaalsContact C-N 3.25Å; R77-R79 PolarHBondContact O-N 3.08Å; R79-F82 PolarHBondContact O-N 2.86Å; R79-Q83 VanDerWaalsContact O-CB 3.31Å; R79-Q83 WeakPolarHBondContact O-CB 3.07Å; R79-Q83 VanDerWaalsContact O-CG 3.22Å; R79-Q83 WeakPolarHBondContact O-CG 3.21Å; R79-Q83 PolarHBondContact O-N 2.84Å; R79-Y131 HydrophobicContact CB-CE2 3.94Å; R79-Y131 WeakPolarHBondContact CB-OH 3.48Å; R79-Y131 HydrophobicContact CG-CE2 4.13Å
80E72.1Confident65Low91 Ų9190.6 Ų90.643%0.42546%0.46SS..Hα-helixtrans-66.3-40177.6-65.2-169.596.500112.1K43 A76 R77 Q83 S84K43-E80 IonicContact NZ-OE1 2.85Å; K43-E80 PolarHBondContact NZ-OE1 2.9Å; K43-E80 IonicContact NZ-OE2 3.48Å; K43-E80 PolarHBondContact NZ-OE2 3.44Å; A76-E80 PolarHBondContact O-N 2.75Å; A76-E80 VanDerWaalsContact O-N 3.1Å; R77-E80 PolarHBondContact O-N 3.37Å; E80-Q83 PolarHBondContact O-N 3.41Å; E80-S84 WeakPolarHBondContact O-CB 3.26Å; E80-S84 PolarHBondContact O-N 2.93Å; E80-S84 PolarHBondContact O-OG 3.35Å
81V73.2Confident66.7Low36 Ų3688 Ų8822%0.21845%0.451CS..Hα-helixtrans-62.8-48.9174172.70000110R77 W78 Q83 S84 I85 F101 F134R77-V81 WeakPolarHBondContact O-CG2 3.45Å; R77-V81 PolarHBondContact O-N 3.13Å; W78-V81 HydrophobicContact CE3-CB 4.28Å; W78-V81 HydrophobicContact CE3-CG1 4.38Å; W78-V81 HydrophobicContact CE3-CG2 4.34Å; V81-Q83 PolarHBondContact O-N 3.41Å; V81-S84 WeakPolarHBondContact O-CB 3.33Å; V81-S84 PolarHBondContact O-N 2.94Å; V81-I85 HydrophobicContact CG1-CD1 3.75Å; V81-I85 HydrophobicContact CG1-CG1 4.48Å; V81-I85 WeakPolarHBondContact O-CD1 3.24Å; V81-I85 VanDerWaalsContact O-CG1 3.24Å; V81-I85 WeakPolarHBondContact O-CG1 3.36Å; V81-I85 PolarHBondContact O-N 3.25Å; V81-F101 HydrophobicContact CG1-CE1 4.22Å; V81-F101 HydrophobicContact CG1-CZ 4.06Å; V81-F134 HydrophobicContact CG1-CZ 4.12Å
82F77.3Confident68.6Low7 Ų779.4 Ų79.43%0.03142%0.42CS..Hα-helixtrans-57.8-46.4177.6-173.1-88.1000111.9W78 R79 S84 I85 D86 G91 V93 L129 Y131 F134W78-F82 WeakPolarHBondContact O-CB 3.08Å; W78-F82 PolarHBondContact O-N 2.85Å; R79-F82 PolarHBondContact O-N 2.86Å; F82-S84 VanDerWaalsContact C-N 3.27Å; F82-S84 PolarHBondContact O-N 3.44Å; F82-I85 PolarHBondContact O-N 3.4Å; F82-I85 VanDerWaalsContact O-N 3.14Å; F82-D86 HydrophobicContact CE1-CB 4.43Å; F82-D86 WeakPolarHBondContact O-CB 3.37Å; F82-D86 PolarHBondContact O-N 3.21Å; F82-G91 WeakPolarHBondContact CE1-O 3.32Å; F82-G91 VanDerWaalsContact CZ-O 3.23Å; F82-G91 WeakPolarHBondContact CZ-O 3.33Å; F82-V93 HydrophobicContact CD1-CG2 4.49Å; F82-V93 HydrophobicContact CD2-CG2 3.64Å; F82-V93 HydrophobicContact CE1-CG2 4.35Å; F82-V93 HydrophobicContact CE2-CB 4.11Å; F82-V93 HydrophobicContact CE2-CG2 3.49Å; F82-V93 VanDerWaalsContact CE2-CG2 3.49Å; F82-V93 HydrophobicContact CG-CG2 4.16Å; F82-V93 HydrophobicContact CZ-CG2 3.88Å; F82-L129 WeakPolarHBondContact CE2-O 3.32Å; F82-Y131 HydrophobicContact CB-CD2 4.04Å; F82-Y131 HydrophobicContact CB-CE2 4.3Å; F82-Y131 HydrophobicContact CD1-CD2 4.02Å; F82-Y131 HydrophobicContact CD2-CD2 4.04Å; F82-Y131 HydrophobicContact CE1-CD2 4.47Å; F82-Y131 HydrophobicContact CE2-CD2 4.48Å; F82-Y131 AromaticContact CG-CD2 3.77Å; F82-Y131 HydrophobicContact CG-CD2 3.77Å; F82-F134 HydrophobicContact CB-CD1 4.44Å; F82-F134 HydrophobicContact CD2-CB 4.02Å; F82-F134 HydrophobicContact CD2-CD1 4.07Å; F82-F134 HydrophobicContact CD2-CG 4.05Å; F82-F134 HydrophobicContact CE2-CB 4.21Å
83Q79.6Confident70.5Confident102 Ų10270.6 Ų70.648%0.47738%0.378SS..Hα-helixtrans-66.5-26.5175.3-74.4177.5-20.100113.5R79 E80 V81 I85R79-Q83 VanDerWaalsContact O-CB 3.31Å; R79-Q83 WeakPolarHBondContact O-CB 3.07Å; R79-Q83 VanDerWaalsContact O-CG 3.22Å; R79-Q83 WeakPolarHBondContact O-CG 3.21Å; R79-Q83 PolarHBondContact O-N 2.84Å; E80-Q83 PolarHBondContact O-N 3.41Å; V81-Q83 PolarHBondContact O-N 3.41Å; Q83-I85 VanDerWaalsContact C-N 3.32Å
84S77.8Confident72.8Confident59 Ų5965.2 Ų65.241%0.41336%0.359SS..Hα-helixtrans-75.8-27174.9-61.30000111.9E80 V81 F82E80-S84 WeakPolarHBondContact O-CB 3.26Å; E80-S84 PolarHBondContact O-N 2.93Å; E80-S84 PolarHBondContact O-OG 3.35Å; V81-S84 WeakPolarHBondContact O-CB 3.33Å; V81-S84 PolarHBondContact O-N 2.94Å; F82-S84 VanDerWaalsContact C-N 3.27Å; F82-S84 PolarHBondContact O-N 3.44Å
85I81Confident74.8Confident3 Ų364.4 Ų64.42%0.01535%0.351CS..Hα-helixtrans-82.1-50.1176.2-58.8157.5000110.6V81 F82 Q83 K87 V93 E97 L98 F101V81-I85 HydrophobicContact CG1-CD1 3.75Å; V81-I85 HydrophobicContact CG1-CG1 4.48Å; V81-I85 WeakPolarHBondContact O-CD1 3.24Å; V81-I85 VanDerWaalsContact O-CG1 3.24Å; V81-I85 WeakPolarHBondContact O-CG1 3.36Å; V81-I85 PolarHBondContact O-N 3.25Å; F82-I85 PolarHBondContact O-N 3.4Å; F82-I85 VanDerWaalsContact O-N 3.14Å; Q83-I85 VanDerWaalsContact C-N 3.32Å; I85-K87 VanDerWaalsContact C-N 3.32Å; I85-K87 PolarHBondContact O-N 2.98Å; I85-V93 HydrophobicContact CB-CG1 4.38Å; I85-V93 HydrophobicContact CB-CG2 3.9Å; I85-V93 HydrophobicContact CG2-CB 4.2Å; I85-V93 HydrophobicContact CG2-CG1 3.39Å; I85-V93 HydrophobicContact CG2-CG2 3.74Å; I85-E97 HydrophobicContact CG2-CB 3.89Å; I85-E97 WeakPolarHBondContact O-CB 3.38Å; I85-L98 HydrophobicContact CD1-CD1 3.99Å; I85-L98 HydrophobicContact CG2-CB 4.39Å; I85-L98 HydrophobicContact CG2-CD1 4.38Å; I85-F101 HydrophobicContact CB-CB 4.29Å; I85-F101 HydrophobicContact CB-CD2 4.41Å; I85-F101 HydrophobicContact CB-CG 4.3Å; I85-F101 HydrophobicContact CD1-CD1 3.99Å; I85-F101 HydrophobicContact CD1-CE1 4.19Å; I85-F101 HydrophobicContact CD1-CG 4.25Å; I85-F101 HydrophobicContact CG1-CB 3.72Å; I85-F101 HydrophobicContact CG1-CD1 3.55Å; I85-F101 HydrophobicContact CG1-CD2 3.52Å; I85-F101 HydrophobicContact CG1-CE1 3.99Å; I85-F101 HydrophobicContact CG1-CE2 3.96Å; I85-F101 HydrophobicContact CG1-CG 3.3Å; I85-F101 HydrophobicContact CG1-CZ 4.18Å; I85-F101 HydrophobicContact CG2-CB 4.05Å
86D84.1Confident76.6Confident17 Ų1769.2 Ų69.29%0.09137%0.367CS..  trans-67.983.2178.8177.631.8000110.5F82 D88 G89 S90 G91 V93 E97F82-D86 HydrophobicContact CE1-CB 4.43Å; F82-D86 WeakPolarHBondContact O-CB 3.37Å; F82-D86 PolarHBondContact O-N 3.21Å; D86-D88 VanDerWaalsContact C-N 3.32Å; D86-G89 PolarHBondContact O-N 3.48Å; D86-G89 PolarHBondContact OD1-N 3.17Å; D86-G89 VanDerWaalsContact OD1-N 3.08Å; D86-G89 VanDerWaalsContact OD2-C 3.23Å; D86-G89 VanDerWaalsContact OD2-CA 3.24Å; D86-G89 WeakPolarHBondContact OD2-CA 3.37Å; D86-S90 PolarHBondContact OD1-N 3.48Å; D86-S90 PolarHBondContact OD1-OG 3.41Å; D86-S90 PolarHBondContact OD2-N 3.34Å; D86-S90 VanDerWaalsContact OD2-N 3.15Å; D86-G91 WeakPolarHBondContact OD2-CA 3.2Å; D86-G91 PolarHBondContact OD2-N 3.26Å; D86-V93 HydrophobicContact CB-CG2 4.28Å; D86-E97 WeakPolarHBondContact CA-OE1 3.49Å
87K75.2Confident78.3Confident174 Ų17467.1 Ų67.176%0.75735%0.345SS*.SBendtrans-72.9-30.9-177.6-71.9-63-176.4-171.90111.4I85 G89 E97I85-K87 VanDerWaalsContact C-N 3.32Å; I85-K87 PolarHBondContact O-N 2.98Å; K87-G89 VanDerWaalsContact C-N 3.28Å; K87-E97 PolarHBondContact N-OE1 2.89Å
88D80.9Confident79.4Confident140 Ų14062.8 Ų62.875%0.74933%0.33SS*.SBendtrans-79.8-14.4179.2-158.5-115.5000112.2D86 S90 E97D86-D88 VanDerWaalsContact C-N 3.32Å; D88-S90 PolarHBondContact O-N 2.87Å; D88-E97 PolarHBondContact N-OE1 3.36Å
89G78.9Confident80.3Confident60 Ų6060.7 Ų60.762%0.61932%0.324SS*.  trans69.724.7-176.900000112.3D86 K87 G91D86-G89 PolarHBondContact O-N 3.48Å; D86-G89 PolarHBondContact OD1-N 3.17Å; D86-G89 VanDerWaalsContact OD1-N 3.08Å; D86-G89 VanDerWaalsContact OD2-C 3.23Å; D86-G89 VanDerWaalsContact OD2-CA 3.24Å; D86-G89 WeakPolarHBondContact OD2-CA 3.37Å; K87-G89 VanDerWaalsContact C-N 3.28Å; G89-G91 PolarHBondContact O-N 2.94Å
90S82Confident81Confident59 Ų5960 Ų6041%0.41333%0.326SS..  trans-68.8-19.6-177.971.30000112.4D86 D88 K92D86-S90 PolarHBondContact OD1-N 3.48Å; D86-S90 PolarHBondContact OD1-OG 3.41Å; D86-S90 PolarHBondContact OD2-N 3.34Å; D86-S90 VanDerWaalsContact OD2-N 3.15Å; D88-S90 PolarHBondContact O-N 2.87Å; S90-K92 PolarHBondContact OG-N 3.44Å; S90-K92 PolarHBondContact OG-O 3.16Å
91G80.7Confident81.5Confident38 Ų3858.1 Ų58.139%0.39232%0.317SS..SBendtrans78.48.7-17000000113.3F82 D86 G89F82-G91 WeakPolarHBondContact CE1-O 3.32Å; F82-G91 VanDerWaalsContact CZ-O 3.23Å; F82-G91 WeakPolarHBondContact CZ-O 3.33Å; D86-G91 WeakPolarHBondContact OD2-CA 3.2Å; D86-G91 PolarHBondContact OD2-N 3.26Å; G89-G91 PolarHBondContact O-N 2.94Å
92K84.9Confident81.9Confident58 Ų5857.3 Ų57.325%0.25231%0.311SS..EExtended strand (participates in β ladder)trans-132.3157.1174.7-60-178.7-175.5174.90109.5S90 D126 E128 L129 D130S90-K92 PolarHBondContact OG-N 3.44Å; S90-K92 PolarHBondContact OG-O 3.16Å; K92-D126 IonicContact NZ-OD1 2.92Å; K92-D126 PolarHBondContact NZ-OD1 2.86Å; K92-E128 HydrophobicContact CB-CB 3.97Å; K92-E128 HydrophobicContact CD-CB 3.79Å; K92-E128 HydrophobicContact CD-CG 4.39Å; K92-E128 WeakPolarHBondContact CD-OE2 3.3Å; K92-E128 IonicContact NZ-OE2 2.75Å; K92-E128 PolarHBondContact NZ-OE2 3.02Å; K92-L129 CarbonylContact C-O 3.59Å; K92-L129 WeakPolarHBondContact CA-O 3.22Å; K92-D130 HydrophobicContact CG-CB 4.38Å
93V83.3Confident82.1Confident1 Ų162 Ų621%0.00633%0.332CS..EExtended strand (participates in β ladder)trans-113.1109.8177.5165.40000109.1F82 I85 D86 L98 L129F82-V93 HydrophobicContact CD1-CG2 4.49Å; F82-V93 HydrophobicContact CD2-CG2 3.64Å; F82-V93 HydrophobicContact CE1-CG2 4.35Å; F82-V93 HydrophobicContact CE2-CB 4.11Å; F82-V93 HydrophobicContact CE2-CG2 3.49Å; F82-V93 VanDerWaalsContact CE2-CG2 3.49Å; F82-V93 HydrophobicContact CG-CG2 4.16Å; F82-V93 HydrophobicContact CZ-CG2 3.88Å; I85-V93 HydrophobicContact CB-CG1 4.38Å; I85-V93 HydrophobicContact CB-CG2 3.9Å; I85-V93 HydrophobicContact CG2-CB 4.2Å; I85-V93 HydrophobicContact CG2-CG1 3.39Å; I85-V93 HydrophobicContact CG2-CG2 3.74Å; D86-V93 HydrophobicContact CB-CG2 4.28Å; V93-L98 HydrophobicContact CG1-CB 3.79Å; V93-L98 HydrophobicContact CG1-CD1 4.42Å; V93-L129 HydrophobicContact CB-CB 4.42Å; V93-L129 PolarHBondContact N-O 3.03Å; V93-L129 PolarHBondContact O-N 2.92Å
94S85.4Confident82Confident33 Ų3363.1 Ų63.123%0.23135%0.345CS..EExtended strand (participates in β ladder)trans-72.5155.3172.7-90.50000111.6K96 E97 L98 E128S94-K96 PolarHBondContact O-N 2.61Å; S94-K96 VanDerWaalsContact O-N 3.13Å; S94-E97 PolarHBondContact N-OE2 3.44Å; S94-E97 PolarHBondContact O-N 3.37Å; S94-L98 PolarHBondContact O-N 3.45Å; S94-E128 PolarHBondContact OG-OE1 3.2Å
95I83.1Confident81.6Confident37 Ų3762.5 Ų62.519%0.1934%0.341CS..Hα-helixtrans-51.8-40.2174.9-60.5-176.9000111.2L98 D99 L114 R115 M118I95-L98 PolarHBondContact O-N 2.86Å; I95-D99 VanDerWaalsContact O-CB 3.27Å; I95-D99 WeakPolarHBondContact O-CB 3.29Å; I95-D99 PolarHBondContact O-N 2.79Å; I95-L114 HydrophobicContact CG2-CB 4.41Å; I95-R115 HydrophobicContact CD1-CG 4.43Å; I95-M118 HydrophobicContact CD1-CB 4.29Å; I95-M118 HydrophobicContact CD1-CG 4.49Å; I95-M118 HydrophobicContact CD1-SD 3.41Å; I95-M118 WeakPolarHBondContact CD1-SD 3.02Å; I95-M118 HydrophobicContact CG1-CB 4.25Å; I95-M118 HydrophobicContact CG1-CE 3.63Å; I95-M118 HydrophobicContact CG1-CG 4.29Å; I95-M118 HydrophobicContact CG1-SD 3.08Å; I95-M118 WeakPolarHBondContact CG1-SD 3.39Å
96K84.3Confident81.3Confident162 Ų16265.6 Ų65.670%0.70437%0.374SS*.Hα-helixtrans-63.5-45.4-179.4-67.4-177.8179.5177.10111.8S94 L98 D99 E100S94-K96 PolarHBondContact O-N 2.61Å; S94-K96 VanDerWaalsContact O-N 3.13Å; K96-L98 VanDerWaalsContact C-N 3.33Å; K96-L98 PolarHBondContact O-N 2.85Å; K96-D99 PolarHBondContact O-N 3.33Å; K96-E100 PolarHBondContact O-N 3.16Å
97E86.8Confident80.6Confident22 Ų2269.6 Ų69.610%0.10339%0.393CS..Hα-helixtrans-64.2-42.5178.6-67.5-179116.200111.1I85 D86 K87 D88 S94 E100 F101I85-E97 HydrophobicContact CG2-CB 3.89Å; I85-E97 WeakPolarHBondContact O-CB 3.38Å; D86-E97 WeakPolarHBondContact CA-OE1 3.49Å; K87-E97 PolarHBondContact N-OE1 2.89Å; D88-E97 PolarHBondContact N-OE1 3.36Å; S94-E97 PolarHBondContact N-OE2 3.44Å; S94-E97 PolarHBondContact O-N 3.37Å; E97-E100 PolarHBondContact O-N 3.01Å; E97-F101 WeakPolarHBondContact O-CB 3.22Å; E97-F101 PolarHBondContact O-N 3.03Å
98L81.7Confident80.5Confident16 Ų1668 Ų688%0.08439%0.393CS..Hα-helixtrans-65.5-43176-171.761.2000112I85 V93 S94 I95 K96 F101 L102 L114 W117I85-L98 HydrophobicContact CD1-CD1 3.99Å; I85-L98 HydrophobicContact CG2-CB 4.39Å; I85-L98 HydrophobicContact CG2-CD1 4.38Å; V93-L98 HydrophobicContact CG1-CB 3.79Å; V93-L98 HydrophobicContact CG1-CD1 4.42Å; S94-L98 PolarHBondContact O-N 3.45Å; I95-L98 PolarHBondContact O-N 2.86Å; K96-L98 VanDerWaalsContact C-N 3.33Å; K96-L98 PolarHBondContact O-N 2.85Å; L98-F101 PolarHBondContact O-N 3.09Å; L98-L102 HydrophobicContact CD1-CD1 4.38Å; L98-L102 HydrophobicContact CD1-CG 4.31Å; L98-L102 HydrophobicContact CG-CD1 3.93Å; L98-L102 HydrophobicContact CG-CG 4.33Å; L98-L102 WeakPolarHBondContact O-CB 3.25Å; L98-L102 WeakPolarHBondContact O-CG 3.14Å; L98-L102 PolarHBondContact O-N 3.15Å; L98-L114 HydrophobicContact CB-CD2 4.27Å; L98-L114 HydrophobicContact CD2-CD2 3.52Å; L98-L114 HydrophobicContact CG-CD2 3.81Å; L98-W117 HydrophobicContact CD2-CE3 3.76Å; L98-W117 HydrophobicContact CD2-CH2 3.79Å; L98-W117 HydrophobicContact CD2-CZ3 3.17Å
99D84.4Confident80.2Confident17 Ų1764.2 Ų64.29%0.09137%0.372CS..Hα-helixtrans-59-46.8175.3179.1-108.4000111.5I95 K96 F101 L102 K103 Q111 L114I95-D99 VanDerWaalsContact O-CB 3.27Å; I95-D99 WeakPolarHBondContact O-CB 3.29Å; I95-D99 PolarHBondContact O-N 2.79Å; K96-D99 PolarHBondContact O-N 3.33Å; D99-F101 PolarHBondContact O-N 3.37Å; D99-L102 PolarHBondContact O-N 2.96Å; D99-K103 WeakPolarHBondContact O-CB 3.46Å; D99-K103 VanDerWaalsContact O-CG 3.31Å; D99-K103 WeakPolarHBondContact O-CG 3.5Å; D99-K103 PolarHBondContact O-N 3.07Å; D99-K103 WeakPolarHBondContact OD1-CE 3.44Å; D99-K103 IonicContact OD1-NZ 2.61Å; D99-K103 PolarHBondContact OD1-NZ 3.08Å; D99-K103 IonicContact OD2-NZ 2.62Å; D99-K103 PolarHBondContact OD2-NZ 2.82Å; D99-Q111 PolarHBondContact OD2-NE2 3.39Å; D99-L114 HydrophobicContact CB-CD1 3.96Å
100E84.8Confident80.3Confident127 Ų12766.1 Ų66.159%0.59337%0.368SS*.Hα-helixtrans-62.7-42.1176-78.4-172.176.100111.9K96 E97 T104K96-E100 PolarHBondContact O-N 3.16Å; E97-E100 PolarHBondContact O-N 3.01Å; E100-T104 VanDerWaalsContact O-CB 3.32Å; E100-T104 WeakPolarHBondContact O-CB 3.32Å; E100-T104 PolarHBondContact O-N 3.04Å; E100-T104 PolarHBondContact O-OG1 3.46Å
101F82.8Confident80.4Confident53 Ų5367.7 Ų67.723%0.23237%0.369CS..Hα-helixtrans-65.9-42.1177.8179.2-95.2000112.5V81 I85 E97 L98 D99 T104 S105V81-F101 HydrophobicContact CG1-CE1 4.22Å; V81-F101 HydrophobicContact CG1-CZ 4.06Å; I85-F101 HydrophobicContact CB-CB 4.29Å; I85-F101 HydrophobicContact CB-CD2 4.41Å; I85-F101 HydrophobicContact CB-CG 4.3Å; I85-F101 HydrophobicContact CD1-CD1 3.99Å; I85-F101 HydrophobicContact CD1-CE1 4.19Å; I85-F101 HydrophobicContact CD1-CG 4.25Å; I85-F101 HydrophobicContact CG1-CB 3.72Å; I85-F101 HydrophobicContact CG1-CD1 3.55Å; I85-F101 HydrophobicContact CG1-CD2 3.52Å; I85-F101 HydrophobicContact CG1-CE1 3.99Å; I85-F101 HydrophobicContact CG1-CE2 3.96Å; I85-F101 HydrophobicContact CG1-CG 3.3Å; I85-F101 HydrophobicContact CG1-CZ 4.18Å; I85-F101 HydrophobicContact CG2-CB 4.05Å; E97-F101 WeakPolarHBondContact O-CB 3.22Å; E97-F101 PolarHBondContact O-N 3.03Å; L98-F101 PolarHBondContact O-N 3.09Å; D99-F101 PolarHBondContact O-N 3.37Å; F101-T104 PolarHBondContact O-N 2.77Å; F101-S105 VanDerWaalsContact O-CB 3.29Å; F101-S105 WeakPolarHBondContact O-CB 3.29Å; F101-S105 PolarHBondContact O-N 2.87Å; F101-S105 PolarHBondContact O-OG 2.86Å
102L81.3Confident80.6Confident18 Ų1871.5 Ų71.59%0.09438%0.38CS..Hα-helixtrans-64.4-46.1177.6-73.8169.3000110.6L98 D99 T104 S105 G106 M107 I109 L114L98-L102 HydrophobicContact CD1-CD1 4.38Å; L98-L102 HydrophobicContact CD1-CG 4.31Å; L98-L102 HydrophobicContact CG-CD1 3.93Å; L98-L102 HydrophobicContact CG-CG 4.33Å; L98-L102 WeakPolarHBondContact O-CB 3.25Å; L98-L102 WeakPolarHBondContact O-CG 3.14Å; L98-L102 PolarHBondContact O-N 3.15Å; D99-L102 PolarHBondContact O-N 2.96Å; L102-T104 VanDerWaalsContact C-N 3.33Å; L102-T104 PolarHBondContact O-N 2.7Å; L102-S105 CarbonylContact O-C 3.58Å; L102-S105 WeakPolarHBondContact O-CA 3.27Å; L102-S105 PolarHBondContact O-N 2.84Å; L102-S105 VanDerWaalsContact O-N 3.08Å; L102-G106 PolarHBondContact O-N 3.01Å; L102-G106 VanDerWaalsContact O-N 3.13Å; L102-M107 CarbonylContact C-O 3.56Å; L102-M107 HydrophobicContact CB-CB 4.36Å; L102-M107 WeakPolarHBondContact CB-O 3.4Å; L102-M107 HydrophobicContact CD2-CB 4.13Å; L102-M107 HydrophobicContact CD2-CE 3.69Å; L102-M107 HydrophobicContact CD2-SD 4.39Å; L102-M107 CarbonylContact O-C 3.59Å; L102-M107 WeakPolarHBondContact O-CA 3.48Å; L102-M107 PolarHBondContact O-N 2.74Å; L102-I109 HydrophobicContact CD1-CB 4.23Å; L102-I109 HydrophobicContact CD1-CD1 3.67Å; L102-I109 HydrophobicContact CD1-CG1 4.07Å; L102-I109 HydrophobicContact CD2-CD1 4.02Å; L102-I109 HydrophobicContact CG-CD1 4.41Å; L102-L114 HydrophobicContact CD1-CD1 3.92Å; L102-L114 HydrophobicContact CD1-CD2 3.78Å; L102-L114 HydrophobicContact CD1-CG 4.06Å
103K81.7Confident80.5Confident107 Ų10771.9 Ų71.947%0.46539%0.39SS..Hα-helixtrans-58.4-44.2173.7-76.9173.3177.2164.20112.1D99 S105 G106 M107D99-K103 WeakPolarHBondContact O-CB 3.46Å; D99-K103 VanDerWaalsContact O-CG 3.31Å; D99-K103 WeakPolarHBondContact O-CG 3.5Å; D99-K103 PolarHBondContact O-N 3.07Å; D99-K103 WeakPolarHBondContact OD1-CE 3.44Å; D99-K103 IonicContact OD1-NZ 2.61Å; D99-K103 PolarHBondContact OD1-NZ 3.08Å; D99-K103 IonicContact OD2-NZ 2.62Å; D99-K103 PolarHBondContact OD2-NZ 2.82Å; K103-S105 VanDerWaalsContact C-N 3.27Å; K103-S105 PolarHBondContact O-N 3.4Å; K103-G106 PolarHBondContact O-N 3.22Å; K103-G106 VanDerWaalsContact O-N 3.15Å; K103-M107 PolarHBondContact N-O 3.01Å
104T76.8Confident80.4Confident124 Ų12472 Ų7276%0.76139%0.391SS*.Hα-helixtrans-64.4-34.9176.7-59.10000111.7E100 F101 L102 G106E100-T104 VanDerWaalsContact O-CB 3.32Å; E100-T104 WeakPolarHBondContact O-CB 3.32Å; E100-T104 PolarHBondContact O-N 3.04Å; E100-T104 PolarHBondContact O-OG1 3.46Å; F101-T104 PolarHBondContact O-N 2.77Å; L102-T104 VanDerWaalsContact C-N 3.33Å; L102-T104 PolarHBondContact O-N 2.7Å; T104-G106 PolarHBondContact O-N 2.95Å
105S70.1Confident80.3Confident46 Ų4678.6 Ų78.632%0.32241%0.41SS..THydrogen-bonded Turntrans-79.4-0.6178.3-60.10000113.3F101 L102 K103 M107F101-S105 VanDerWaalsContact O-CB 3.29Å; F101-S105 WeakPolarHBondContact O-CB 3.29Å; F101-S105 PolarHBondContact O-N 2.87Å; F101-S105 PolarHBondContact O-OG 2.86Å; L102-S105 CarbonylContact O-C 3.58Å; L102-S105 WeakPolarHBondContact O-CA 3.27Å; L102-S105 PolarHBondContact O-N 2.84Å; L102-S105 VanDerWaalsContact O-N 3.08Å; K103-S105 VanDerWaalsContact C-N 3.27Å; K103-S105 PolarHBondContact O-N 3.4Å; S105-M107 VanDerWaalsContact C-N 3.35Å
106G73.4Confident80.4Confident68 Ų6881.4 Ų81.470%0.70143%0.426SS*.THydrogen-bonded Turntrans78.814.3-178.300000114.6L102 K103 T104L102-G106 PolarHBondContact O-N 3.01Å; L102-G106 VanDerWaalsContact O-N 3.13Å; K103-G106 PolarHBondContact O-N 3.22Å; K103-G106 VanDerWaalsContact O-N 3.15Å; T104-G106 PolarHBondContact O-N 2.95Å
107M69.6Low80.3Confident102 Ų10276 Ų7650%0.50240%0.401SS..  trans-100.3105.8171.6-72.4-166.4-82.400109.3L102 K103 S105 I109L102-M107 CarbonylContact C-O 3.56Å; L102-M107 HydrophobicContact CB-CB 4.36Å; L102-M107 WeakPolarHBondContact CB-O 3.4Å; L102-M107 HydrophobicContact CD2-CB 4.13Å; L102-M107 HydrophobicContact CD2-CE 3.69Å; L102-M107 HydrophobicContact CD2-SD 4.39Å; L102-M107 CarbonylContact O-C 3.59Å; L102-M107 WeakPolarHBondContact O-CA 3.48Å; L102-M107 PolarHBondContact O-N 2.74Å; K103-M107 PolarHBondContact N-O 3.01Å; S105-M107 VanDerWaalsContact C-N 3.35Å; M107-I109 HydrophobicContact CB-CG1 4.45Å; M107-I109 PolarHBondContact O-N 3.07Å
108D73.4Confident80Confident141 Ų14175.4 Ų75.475%0.75440%0.399SS*.  trans-84.9105.5171.1-160.5-104.5000108.5
109I74.3Confident80.1Confident60 Ų6079.1 Ų79.131%0.30842%0.422SS..  trans-111.7127.8176.5-55.4-166.6000107.9L102 M107 L114L102-I109 HydrophobicContact CD1-CB 4.23Å; L102-I109 HydrophobicContact CD1-CD1 3.67Å; L102-I109 HydrophobicContact CD1-CG1 4.07Å; L102-I109 HydrophobicContact CD2-CD1 4.02Å; L102-I109 HydrophobicContact CG-CD1 4.41Å; M107-I109 HydrophobicContact CB-CG1 4.45Å; M107-I109 PolarHBondContact O-N 3.07Å; I109-L114 HydrophobicContact CB-CD1 4.04Å; I109-L114 HydrophobicContact CB-CG 4.26Å; I109-L114 HydrophobicContact CG2-CB 4.49Å; I109-L114 HydrophobicContact CG2-CD1 4.15Å; I109-L114 HydrophobicContact CG2-CG 3.88Å
110D82.3Confident80Confident99 Ų9985.4 Ų85.453%0.52945%0.451SS..  trans-61.5142.2177.3-179.1-95.8000111.6N112 S113 L114D110-N112 PolarHBondContact O-N 3.15Å; D110-N112 VanDerWaalsContact O-N 3.15Å; D110-N112 WeakPolarHBondContact OD1-CA 3.15Å; D110-N112 WeakPolarHBondContact OD1-CB 3.17Å; D110-N112 PolarHBondContact OD1-N 3.34Å; D110-S113 WeakPolarHBondContact O-CA 3.41Å; D110-S113 WeakPolarHBondContact O-CB 3.5Å; D110-S113 PolarHBondContact O-N 3.32Å; D110-L114 PolarHBondContact O-N 2.86Å
111Q83.1Confident79.8Confident93 Ų9380 Ų8044%0.43543%0.426SS..Hα-helixtrans-56-33.2-179.2-76.5-74.2-55.500112.7D99 R115D99-Q111 PolarHBondContact OD2-NE2 3.39Å; Q111-R115 WeakPolarHBondContact O-CB 3.47Å; Q111-R115 PolarHBondContact O-N 3.44Å
112N85.2Confident79.9Confident118 Ų11878.1 Ų78.163%0.63142%0.419SS*.Hα-helixtrans-69.8-39176-167.671000111.7D110 R115 N116D110-N112 PolarHBondContact O-N 3.15Å; D110-N112 VanDerWaalsContact O-N 3.15Å; D110-N112 WeakPolarHBondContact OD1-CA 3.15Å; D110-N112 WeakPolarHBondContact OD1-CB 3.17Å; D110-N112 PolarHBondContact OD1-N 3.34Å; N112-R115 PolarHBondContact O-N 3.13Å; N112-N116 VanDerWaalsContact O-CB 3.29Å; N112-N116 WeakPolarHBondContact O-CB 2.92Å; N112-N116 PolarHBondContact O-N 2.65Å
113S82.6Confident79.9Confident65 Ų6584.6 Ų84.646%0.45545%0.446SS..Hα-helixtrans-65.9-45174.9-63.30000111.4D110 N116 W117D110-S113 WeakPolarHBondContact O-CA 3.41Å; D110-S113 WeakPolarHBondContact O-CB 3.5Å; D110-S113 PolarHBondContact O-N 3.32Å; S113-N116 PolarHBondContact O-N 2.92Å; S113-W117 VanDerWaalsContact O-CB 3.25Å; S113-W117 WeakPolarHBondContact O-CB 3.4Å; S113-W117 PolarHBondContact O-N 3.31Å
114L82.3Confident79.9Confident4 Ų483 Ų832%0.02144%0.443CS..Hα-helixtrans-60.9-43.5174.5-102.9156.8000112I95 L98 D99 L102 I109 D110 W117 M118I95-L114 HydrophobicContact CG2-CB 4.41Å; L98-L114 HydrophobicContact CB-CD2 4.27Å; L98-L114 HydrophobicContact CD2-CD2 3.52Å; L98-L114 HydrophobicContact CG-CD2 3.81Å; D99-L114 HydrophobicContact CB-CD1 3.96Å; L102-L114 HydrophobicContact CD1-CD1 3.92Å; L102-L114 HydrophobicContact CD1-CD2 3.78Å; L102-L114 HydrophobicContact CD1-CG 4.06Å; I109-L114 HydrophobicContact CB-CD1 4.04Å; I109-L114 HydrophobicContact CB-CG 4.26Å; I109-L114 HydrophobicContact CG2-CB 4.49Å; I109-L114 HydrophobicContact CG2-CD1 4.15Å; I109-L114 HydrophobicContact CG2-CG 3.88Å; D110-L114 PolarHBondContact O-N 2.86Å; L114-W117 PolarHBondContact O-N 2.97Å; L114-M118 WeakPolarHBondContact O-CB 3.16Å; L114-M118 PolarHBondContact O-N 3.1Å
115R83.5Confident80Confident171 Ų17185.5 Ų85.565%0.64544%0.443SS*.Hα-helixtrans-66.3-42.2177.5-170178.9-160.3130.15.7112.1I95 Q111 N112 W117 M118 T119I95-R115 HydrophobicContact CD1-CG 4.43Å; Q111-R115 WeakPolarHBondContact O-CB 3.47Å; Q111-R115 PolarHBondContact O-N 3.44Å; N112-R115 PolarHBondContact O-N 3.13Å; R115-W117 VanDerWaalsContact C-N 3.34Å; R115-M118 PolarHBondContact O-N 2.95Å; R115-T119 WeakPolarHBondContact O-CB 3.21Å; R115-T119 PolarHBondContact O-N 3.15Å; R115-T119 PolarHBondContact O-OG1 3.26Å
116N84.3Confident80.6Confident96 Ų9687.8 Ų87.851%0.51345%0.452SS..Hα-helixtrans-64.5-43175.6-170.350.5000110.6N112 S113 T119 Q120N112-N116 VanDerWaalsContact O-CB 3.29Å; N112-N116 WeakPolarHBondContact O-CB 2.92Å; N112-N116 PolarHBondContact O-N 2.65Å; S113-N116 PolarHBondContact O-N 2.92Å; N116-T119 PolarHBondContact O-N 3.09Å; N116-Q120 WeakPolarHBondContact O-CG 3.24Å; N116-Q120 PolarHBondContact O-N 3.38Å; N116-Q120 VanDerWaalsContact O-N 3.09Å
117W81.2Confident80.9Confident48 Ų4886.3 Ų86.318%0.18244%0.436CS..Hα-helixtrans-60.9-46.1174.718086.9000111.6L98 S113 L114 R115 T119 Q120 N121 L129 Y137L98-W117 HydrophobicContact CD2-CE3 3.76Å; L98-W117 HydrophobicContact CD2-CH2 3.79Å; L98-W117 HydrophobicContact CD2-CZ3 3.17Å; S113-W117 VanDerWaalsContact O-CB 3.25Å; S113-W117 WeakPolarHBondContact O-CB 3.4Å; S113-W117 PolarHBondContact O-N 3.31Å; L114-W117 PolarHBondContact O-N 2.97Å; R115-W117 VanDerWaalsContact C-N 3.34Å; W117-T119 VanDerWaalsContact C-N 3.34Å; W117-T119 PolarHBondContact O-N 2.81Å; W117-Q120 PolarHBondContact O-N 3.34Å; W117-Q120 VanDerWaalsContact O-N 3.16Å; W117-N121 PolarHBondContact NE1-ND2 3.46Å; W117-N121 VanDerWaalsContact NE1-ND2 3.19Å; W117-N121 PolarHBondContact O-N 2.94Å; W117-N121 VanDerWaalsContact O-N 3.11Å; W117-N121 PolarHBondContact O-ND2 3.23Å; W117-L129 HydrophobicContact CH2-CD2 3.51Å; W117-L129 HydrophobicContact CZ3-CD2 3.87Å; W117-Y137 AromaticContact CZ2-CD1 3.63Å; W117-Y137 HydrophobicContact CZ2-CD1 3.63Å; W117-Y137 HydrophobicContact CZ2-CD2 4.43Å; W117-Y137 AromaticContact CZ2-CE1 3.77Å; W117-Y137 HydrophobicContact CZ2-CE1 3.77Å; W117-Y137 AromaticContact CZ2-CG 3.97Å; W117-Y137 HydrophobicContact CZ2-CG 3.97Å; W117-Y137 AromaticContact NE1-CD2 3.81Å; W117-Y137 AromaticContact NE1-CE1 3.59Å; W117-Y137 AromaticContact NE1-CE2 3.26Å; W117-Y137 VanDerWaalsContact NE1-CE2 3.26Å; W117-Y137 AromaticContact NE1-CZ 3.14Å; W117-Y137 PolarHBondContact NE1-OH 3.42Å
118M81.8Confident81.6Confident11 Ų1183.7 Ų83.75%0.05442%0.423CS..Hα-helixtrans-60.5-46.7175.2-177.7179.7-115.500110.2I95 L114 R115 Q120 N121 D122 G127 E128 L129I95-M118 HydrophobicContact CD1-CB 4.29Å; I95-M118 HydrophobicContact CD1-CG 4.49Å; I95-M118 HydrophobicContact CD1-SD 3.41Å; I95-M118 WeakPolarHBondContact CD1-SD 3.02Å; I95-M118 HydrophobicContact CG1-CB 4.25Å; I95-M118 HydrophobicContact CG1-CE 3.63Å; I95-M118 HydrophobicContact CG1-CG 4.29Å; I95-M118 HydrophobicContact CG1-SD 3.08Å; I95-M118 WeakPolarHBondContact CG1-SD 3.39Å; L114-M118 WeakPolarHBondContact O-CB 3.16Å; L114-M118 PolarHBondContact O-N 3.1Å; R115-M118 PolarHBondContact O-N 2.95Å; M118-Q120 PolarHBondContact O-N 3.39Å; M118-N121 PolarHBondContact O-N 3.22Å; M118-D122 HydrophobicContact CG-CB 3.86Å; M118-D122 WeakPolarHBondContact O-CB 3.28Å; M118-D122 PolarHBondContact O-N 2.8Å; M118-G127 WeakPolarHBondContact CE-O 3.38Å; M118-G127 VanDerWaalsContact SD-O 3.37Å; M118-E128 VanDerWaalsContact CE-CA 3.45Å; M118-L129 HydrophobicContact CE-CB 4.44Å
119T83.1Confident82.1Confident94 Ų9477 Ų7758%0.57739%0.387SS*.Hα-helixtrans-58.6-26.7179.8-54.30000112.8R115 N116 W117R115-T119 WeakPolarHBondContact O-CB 3.21Å; R115-T119 PolarHBondContact O-N 3.15Å; R115-T119 PolarHBondContact O-OG1 3.26Å; N116-T119 PolarHBondContact O-N 3.09Å; W117-T119 VanDerWaalsContact C-N 3.34Å; W117-T119 PolarHBondContact O-N 2.81Å
120Q82.9Confident82.6Confident148 Ų14876.1 Ų76.169%0.69238%0.383SS*.Hα-helixtrans-83-29.7175.3-70.4-153.9-26.500114.1N116 W117 M118N116-Q120 WeakPolarHBondContact O-CG 3.24Å; N116-Q120 PolarHBondContact O-N 3.38Å; N116-Q120 VanDerWaalsContact O-N 3.09Å; W117-Q120 PolarHBondContact O-N 3.34Å; W117-Q120 VanDerWaalsContact O-N 3.16Å; M118-Q120 PolarHBondContact O-N 3.39Å
121N81.2Confident82.5Confident14 Ų1474.4 Ų74.48%0.07537%0.369CS..Hα-helixtrans-100.7-27.7-173.9-67.5-68.7000113.7W117 M118 K123 L129 Y137W117-N121 PolarHBondContact NE1-ND2 3.46Å; W117-N121 VanDerWaalsContact NE1-ND2 3.19Å; W117-N121 PolarHBondContact O-N 2.94Å; W117-N121 VanDerWaalsContact O-N 3.11Å; W117-N121 PolarHBondContact O-ND2 3.23Å; M118-N121 PolarHBondContact O-N 3.22Å; N121-K123 PolarHBondContact O-N 3.29Å; N121-K123 VanDerWaalsContact O-N 3.08Å; N121-L129 HydrophobicContact CB-CD1 3.66Å; N121-Y137 VanDerWaalsContact OD1-CB 3.29Å; N121-Y137 WeakPolarHBondContact OD1-CB 3.38Å; N121-Y137 WeakPolarHBondContact OD1-CD2 3.43Å
122D84.9Confident82.3Confident14 Ų1475 Ų758%0.07538%0.375CS..  trans-73.987.8173.3-17910.6000109.4M118 N124 K125 D126 G127M118-D122 HydrophobicContact CG-CB 3.86Å; M118-D122 WeakPolarHBondContact O-CB 3.28Å; M118-D122 PolarHBondContact O-N 2.8Å; D122-N124 PolarHBondContact OD1-OD1 3.29Å; D122-K125 VanDerWaalsContact CG-CA 3.48Å; D122-K125 VanDerWaalsContact OD1-CA 3.23Å; D122-K125 WeakPolarHBondContact OD1-CA 3.4Å; D122-K125 PolarHBondContact OD1-N 2.86Å; D122-K125 VanDerWaalsContact OD2-CA 3.25Å; D122-K125 WeakPolarHBondContact OD2-CA 3.42Å; D122-D126 PolarHBondContact OD1-N 2.92Å; D122-D126 PolarHBondContact OD2-N 3.04Å; D122-G127 WeakPolarHBondContact OD2-CA 3.48Å; D122-G127 PolarHBondContact OD2-N 2.94Å
123K79.8Confident82.2Confident154 Ų15469.8 Ų69.867%0.6735%0.347SS*.SBendtrans-74.4-34.8178.4-68.4-178-178.11710110.8N121 K125 E133N121-K123 PolarHBondContact O-N 3.29Å; N121-K123 VanDerWaalsContact O-N 3.08Å; K123-K125 VanDerWaalsContact C-N 3.28Å; K123-E133 WeakPolarHBondContact CA-OE1 3.39Å; K123-E133 PolarHBondContact N-OE1 3.41Å
124N82.6Confident82Confident74 Ų7467.3 Ų67.340%0.39633%0.328SS..SBendtrans-78.6-14.7-178.97234.5000112.2D122 D126 D130 E133D122-N124 PolarHBondContact OD1-OD1 3.29Å; N124-D126 PolarHBondContact O-N 3.26Å; N124-D126 WeakPolarHBondContact OD1-CB 3.45Å; N124-D126 PolarHBondContact OD1-N 3.08Å; N124-D130 PolarHBondContact ND2-OD1 3.33Å; N124-E133 PolarHBondContact N-OE1 2.88Å; N124-E133 PolarHBondContact ND2-OE1 3.4Å; N124-E133 PolarHBondContact ND2-OE2 2.86Å
125K78.9Confident81.7Confident176 Ų17667.7 Ų67.777%0.76533%0.33SS*.  trans58.528.6179.1-63.1-173178.3-176.50113.6D122 K123 G127D122-K125 VanDerWaalsContact CG-CA 3.48Å; D122-K125 VanDerWaalsContact OD1-CA 3.23Å; D122-K125 WeakPolarHBondContact OD1-CA 3.4Å; D122-K125 PolarHBondContact OD1-N 2.86Å; D122-K125 VanDerWaalsContact OD2-CA 3.25Å; D122-K125 WeakPolarHBondContact OD2-CA 3.42Å; K123-K125 VanDerWaalsContact C-N 3.28Å; K125-G127 PolarHBondContact O-N 2.89Å
126D83.2Confident81.4Confident94 Ų9461 Ų6150%0.50331%0.311SS..SBendtrans-81.7-6.9178.9-156-137000111.5K92 D122 N124K92-D126 IonicContact NZ-OD1 2.92Å; K92-D126 PolarHBondContact NZ-OD1 2.86Å; D122-D126 PolarHBondContact OD1-N 2.92Å; D122-D126 PolarHBondContact OD2-N 3.04Å; N124-D126 PolarHBondContact O-N 3.26Å; N124-D126 WeakPolarHBondContact OD1-CB 3.45Å; N124-D126 PolarHBondContact OD1-N 3.08Å
127G78.9Confident80.9Confident36 Ų3659.8 Ų59.837%0.37130%0.3SS..SBendtrans77.514.4-176.600000113.1M118 D122 K125M118-G127 WeakPolarHBondContact CE-O 3.38Å; M118-G127 VanDerWaalsContact SD-O 3.37Å; D122-G127 WeakPolarHBondContact OD2-CA 3.48Å; D122-G127 PolarHBondContact OD2-N 2.94Å; K125-G127 PolarHBondContact O-N 2.89Å
128E84.7Confident80.3Confident48 Ų4858 Ų5822%0.22429%0.294CS..EExtended strand (participates in β ladder)trans-138.9138.1179.9-56.7-170.310500108.4K92 S94 M118K92-E128 HydrophobicContact CB-CB 3.97Å; K92-E128 HydrophobicContact CD-CB 3.79Å; K92-E128 HydrophobicContact CD-CG 4.39Å; K92-E128 WeakPolarHBondContact CD-OE2 3.3Å; K92-E128 IonicContact NZ-OE2 2.75Å; K92-E128 PolarHBondContact NZ-OE2 3.02Å; S94-E128 PolarHBondContact OG-OE1 3.2Å; M118-E128 VanDerWaalsContact CE-CA 3.45Å
129L83Confident79.7Confident1 Ų165.1 Ų65.11%0.00532%0.321CS..EExtended strand (participates in β ladder)trans-92.9112.9-179.2-16579000109.8F82 K92 V93 W117 M118 N121 E133 F134F82-L129 WeakPolarHBondContact CE2-O 3.32Å; K92-L129 CarbonylContact C-O 3.59Å; K92-L129 WeakPolarHBondContact CA-O 3.22Å; V93-L129 HydrophobicContact CB-CB 4.42Å; V93-L129 PolarHBondContact N-O 3.03Å; V93-L129 PolarHBondContact O-N 2.92Å; W117-L129 HydrophobicContact CH2-CD2 3.51Å; W117-L129 HydrophobicContact CZ3-CD2 3.87Å; M118-L129 HydrophobicContact CE-CB 4.44Å; N121-L129 HydrophobicContact CB-CD1 3.66Å; L129-E133 HydrophobicContact CD1-CB 3.58Å; L129-E133 HydrophobicContact CG-CB 3.97Å; L129-F134 HydrophobicContact CD2-CB 3.71Å; L129-F134 HydrophobicContact CD2-CD2 3.7Å; L129-F134 HydrophobicContact CD2-CG 4.2Å; L129-F134 HydrophobicContact CG-CB 4.27Å
130D84.6Confident78.9Confident41 Ų4167.6 Ų67.622%0.21933%0.326CS..EExtended strand (participates in β ladder)trans-76.5166.2175.873.4-122.1000112.1K92 N124 D132 E133 F134K92-D130 HydrophobicContact CG-CB 4.38Å; N124-D130 PolarHBondContact ND2-OD1 3.33Å; D130-D132 VanDerWaalsContact C-N 3.25Å; D130-D132 PolarHBondContact O-N 3.03Å; D130-D132 WeakPolarHBondContact OD2-CA 3.36Å; D130-D132 VanDerWaalsContact OD2-CB 3.29Å; D130-D132 WeakPolarHBondContact OD2-CB 3.5Å; D130-D132 PolarHBondContact OD2-N 2.93Å; D130-E133 PolarHBondContact N-OE2 3.39Å; D130-E133 PolarHBondContact O-N 2.9Å; D130-E133 WeakPolarHBondContact OD1-CG 3.4Å; D130-E133 PolarHBondContact OD2-N 3.28Å; D130-F134 PolarHBondContact O-N 2.78Å
131Y80.3Confident77.9Confident62 Ų6264 Ų6424%0.24331%0.314CS..Hα-helixtrans-60.7-33.4-177-177.4-113.4000113.1V75 R79 F82 L135V75-Y131 HydrophobicContact CG1-CE1 4.48Å; V75-Y131 VanDerWaalsContact CG1-OH 3.26Å; V75-Y131 WeakPolarHBondContact CG1-OH 3.35Å; V75-Y131 PolarHBondContact O-OH 3.34Å; R79-Y131 HydrophobicContact CB-CE2 3.94Å; R79-Y131 WeakPolarHBondContact CB-OH 3.48Å; R79-Y131 HydrophobicContact CG-CE2 4.13Å; F82-Y131 HydrophobicContact CB-CD2 4.04Å; F82-Y131 HydrophobicContact CB-CE2 4.3Å; F82-Y131 HydrophobicContact CD1-CD2 4.02Å; F82-Y131 HydrophobicContact CD2-CD2 4.04Å; F82-Y131 HydrophobicContact CE1-CD2 4.47Å; F82-Y131 HydrophobicContact CE2-CD2 4.48Å; F82-Y131 AromaticContact CG-CD2 3.77Å; F82-Y131 HydrophobicContact CG-CD2 3.77Å; Y131-L135 HydrophobicContact CD1-CD1 3.9Å; Y131-L135 HydrophobicContact CE1-CD1 3.4Å; Y131-L135 HydrophobicContact CE1-CG 4.16Å; Y131-L135 HydrophobicContact CE2-CD1 4.27Å; Y131-L135 HydrophobicContact CE2-CD2 4.4Å; Y131-L135 HydrophobicContact CE2-CG 4.15Å; Y131-L135 WeakPolarHBondContact O-CB 3.32Å; Y131-L135 VanDerWaalsContact O-CG 3.26Å; Y131-L135 WeakPolarHBondContact O-CG 3.43Å; Y131-L135 PolarHBondContact O-N 2.82Å
132D80.1Confident76.5Confident106 Ų10671.6 Ų71.657%0.56734%0.343SS*.Hα-helixtrans-72.3-40.9178.1-165.8-99.6000110.8D130 L135 A136D130-D132 VanDerWaalsContact C-N 3.25Å; D130-D132 PolarHBondContact O-N 3.03Å; D130-D132 WeakPolarHBondContact OD2-CA 3.36Å; D130-D132 VanDerWaalsContact OD2-CB 3.29Å; D130-D132 WeakPolarHBondContact OD2-CB 3.5Å; D130-D132 PolarHBondContact OD2-N 2.93Å; D132-L135 PolarHBondContact O-N 3.42Å; D132-A136 WeakPolarHBondContact O-CB 3.32Å; D132-A136 PolarHBondContact O-N 3.48Å
133E83Confident74.4Confident8 Ų882.7 Ų82.74%0.03739%0.39CS..Hα-helixtrans-62.3-44.8174.6-68.3176.3141.500112.2K123 N124 L129 D130 L135 A136 Y137K123-E133 WeakPolarHBondContact CA-OE1 3.39Å; K123-E133 PolarHBondContact N-OE1 3.41Å; N124-E133 PolarHBondContact N-OE1 2.88Å; N124-E133 PolarHBondContact ND2-OE1 3.4Å; N124-E133 PolarHBondContact ND2-OE2 2.86Å; L129-E133 HydrophobicContact CD1-CB 3.58Å; L129-E133 HydrophobicContact CG-CB 3.97Å; D130-E133 PolarHBondContact N-OE2 3.39Å; D130-E133 PolarHBondContact O-N 2.9Å; D130-E133 WeakPolarHBondContact OD1-CG 3.4Å; D130-E133 PolarHBondContact OD2-N 3.28Å; E133-L135 PolarHBondContact O-N 2.93Å; E133-A136 WeakPolarHBondContact O-CB 3.38Å; E133-A136 PolarHBondContact O-N 2.85Å; E133-Y137 PolarHBondContact O-N 2.78Å
134F78.2Confident74.2Confident13 Ų1379.1 Ų79.16%0.05738%0.376CS..Hα-helixtrans-61.2-44.6174.6-176.8-106.2000111.9W78 V81 F82 L129 D130 A136 Y137 V138W78-F134 HydrophobicContact CB-CD1 4.4Å; W78-F134 HydrophobicContact CB-CE1 3.92Å; W78-F134 HydrophobicContact CD2-CE1 4.16Å; W78-F134 AromaticContact CE3-CE1 3.55Å; W78-F134 HydrophobicContact CE3-CE1 3.55Å; W78-F134 AromaticContact CE3-CZ 3.61Å; W78-F134 HydrophobicContact CE3-CZ 3.61Å; W78-F134 HydrophobicContact CG-CE1 4.35Å; W78-F134 HydrophobicContact CZ3-CE1 4.38Å; W78-F134 AromaticContact CZ3-CZ 3.99Å; W78-F134 HydrophobicContact CZ3-CZ 3.99Å; V81-F134 HydrophobicContact CG1-CZ 4.12Å; F82-F134 HydrophobicContact CB-CD1 4.44Å; F82-F134 HydrophobicContact CD2-CB 4.02Å; F82-F134 HydrophobicContact CD2-CD1 4.07Å; F82-F134 HydrophobicContact CD2-CG 4.05Å; F82-F134 HydrophobicContact CE2-CB 4.21Å; L129-F134 HydrophobicContact CD2-CB 3.71Å; L129-F134 HydrophobicContact CD2-CD2 3.7Å; L129-F134 HydrophobicContact CD2-CG 4.2Å; L129-F134 HydrophobicContact CG-CB 4.27Å; D130-F134 PolarHBondContact O-N 2.78Å; F134-A136 VanDerWaalsContact C-N 3.31Å; F134-A136 PolarHBondContact O-N 2.9Å; F134-Y137 PolarHBondContact O-N 3.39Å; F134-V138 HydrophobicContact CD1-CG2 4.34Å; F134-V138 HydrophobicContact CE1-CG2 4.06Å; F134-V138 HydrophobicContact CZ-CG2 4.18Å; F134-V138 WeakPolarHBondContact O-CB 3.33Å; F134-V138 VanDerWaalsContact O-CG2 3.3Å; F134-V138 WeakPolarHBondContact O-CG2 3.33Å; F134-V138 PolarHBondContact O-N 2.84Å
135L75.6Confident73.7Confident13 Ų1379.4 Ų79.47%0.06838%0.375CS..Hα-helixtrans-64.5-35.3175.1-76.5178.8000112.5V75 W78 Y131 D132 E133 V138 R139V75-L135 HydrophobicContact CG1-CD1 3.68Å; V75-L135 HydrophobicContact CG1-CD2 3.99Å; W78-L135 HydrophobicContact CB-CD2 3.81Å; W78-L135 HydrophobicContact CG-CD2 4.41Å; Y131-L135 HydrophobicContact CD1-CD1 3.9Å; Y131-L135 HydrophobicContact CE1-CD1 3.4Å; Y131-L135 HydrophobicContact CE1-CG 4.16Å; Y131-L135 HydrophobicContact CE2-CD1 4.27Å; Y131-L135 HydrophobicContact CE2-CD2 4.4Å; Y131-L135 HydrophobicContact CE2-CG 4.15Å; Y131-L135 WeakPolarHBondContact O-CB 3.32Å; Y131-L135 VanDerWaalsContact O-CG 3.26Å; Y131-L135 WeakPolarHBondContact O-CG 3.43Å; Y131-L135 PolarHBondContact O-N 2.82Å; D132-L135 PolarHBondContact O-N 3.42Å; E133-L135 PolarHBondContact O-N 2.93Å; L135-V138 PolarHBondContact O-N 3.13Å; L135-R139 VanDerWaalsContact O-CB 3.3Å; L135-R139 WeakPolarHBondContact O-CB 3.2Å; L135-R139 WeakPolarHBondContact O-CG 3.24Å; L135-R139 PolarHBondContact O-N 2.94Å
136A76.7Confident73.4Confident29 Ų2974 Ų7424%0.2435%0.354CS..Hα-helixtrans-63.8-43.2177.100000111.3D132 E133 F134 R139 Q140D132-A136 WeakPolarHBondContact O-CB 3.32Å; D132-A136 PolarHBondContact O-N 3.48Å; E133-A136 WeakPolarHBondContact O-CB 3.38Å; E133-A136 PolarHBondContact O-N 2.85Å; F134-A136 VanDerWaalsContact C-N 3.31Å; F134-A136 PolarHBondContact O-N 2.9Å; A136-R139 PolarHBondContact O-N 2.99Å; A136-Q140 PolarHBondContact O-N 3.48Å; A136-Q140 VanDerWaalsContact O-N 3.09Å
137Y73.7Confident72.8Confident72 Ų7272.8 Ų72.828%0.28235%0.345SS..Hα-helixtrans-60.8-52.2173.9175.6-108.4000111.7W117 N121 E133 F134 R139 Q140 T141W117-Y137 AromaticContact CZ2-CD1 3.63Å; W117-Y137 HydrophobicContact CZ2-CD1 3.63Å; W117-Y137 HydrophobicContact CZ2-CD2 4.43Å; W117-Y137 AromaticContact CZ2-CE1 3.77Å; W117-Y137 HydrophobicContact CZ2-CE1 3.77Å; W117-Y137 AromaticContact CZ2-CG 3.97Å; W117-Y137 HydrophobicContact CZ2-CG 3.97Å; W117-Y137 AromaticContact NE1-CD2 3.81Å; W117-Y137 AromaticContact NE1-CE1 3.59Å; W117-Y137 AromaticContact NE1-CE2 3.26Å; W117-Y137 VanDerWaalsContact NE1-CE2 3.26Å; W117-Y137 AromaticContact NE1-CZ 3.14Å; W117-Y137 PolarHBondContact NE1-OH 3.42Å; N121-Y137 VanDerWaalsContact OD1-CB 3.29Å; N121-Y137 WeakPolarHBondContact OD1-CB 3.38Å; N121-Y137 WeakPolarHBondContact OD1-CD2 3.43Å; E133-Y137 PolarHBondContact O-N 2.78Å; F134-Y137 PolarHBondContact O-N 3.39Å; Y137-R139 VanDerWaalsContact C-N 3.26Å; Y137-R139 PolarHBondContact O-N 2.89Å; Y137-Q140 WeakPolarHBondContact O-CA 3.5Å; Y137-Q140 WeakPolarHBondContact O-CB 3.14Å; Y137-Q140 PolarHBondContact O-N 3.18Å; Y137-T141 PolarHBondContact O-N 2.91Å; Y137-T141 PolarHBondContact O-OG1 3.07Å
138V69Low72.5Confident10 Ų1075.1 Ų75.16%0.06134%0.343CS..Hα-helixtrans-55.3-44.2178.5161.90000111.3W78 F134 L135 Q140 T141 Y142W78-V138 VanDerWaalsContact CD1-CG1 3.44Å; W78-V138 HydrophobicContact CD2-CB 4.38Å; W78-V138 HydrophobicContact CD2-CG1 3.82Å; W78-V138 HydrophobicContact CD2-CG2 3.67Å; W78-V138 HydrophobicContact CE3-CG2 3.82Å; W78-V138 HydrophobicContact CG-CG1 3.91Å; W78-V138 HydrophobicContact CG-CG2 4.15Å; W78-V138 HydrophobicContact CH2-CG2 4.13Å; W78-V138 HydrophobicContact CZ2-CG1 3.73Å; W78-V138 HydrophobicContact CZ2-CG2 4.02Å; W78-V138 HydrophobicContact CZ3-CG2 4.04Å; F134-V138 HydrophobicContact CD1-CG2 4.34Å; F134-V138 HydrophobicContact CE1-CG2 4.06Å; F134-V138 HydrophobicContact CZ-CG2 4.18Å; F134-V138 WeakPolarHBondContact O-CB 3.33Å; F134-V138 VanDerWaalsContact O-CG2 3.3Å; F134-V138 WeakPolarHBondContact O-CG2 3.33Å; F134-V138 PolarHBondContact O-N 2.84Å; L135-V138 PolarHBondContact O-N 3.13Å; V138-Q140 PolarHBondContact O-N 3.27Å; V138-T141 PolarHBondContact O-N 3.32Å; V138-Y142 HydrophobicContact CG1-CD2 4.38Å; V138-Y142 WeakPolarHBondContact O-CD2 3.4Å; V138-Y142 PolarHBondContact O-N 3.39Å
139R68.6Low71.7Confident161 Ų16176.9 Ų76.961%0.60835%0.351SS*.Hα-helixtrans-64.3-27.8176.6-77.2174.2179.9-178.94.6112.7L135 A136 Y137L135-R139 VanDerWaalsContact O-CB 3.3Å; L135-R139 WeakPolarHBondContact O-CB 3.2Å; L135-R139 WeakPolarHBondContact O-CG 3.24Å; L135-R139 PolarHBondContact O-N 2.94Å; A136-R139 PolarHBondContact O-N 2.99Å; Y137-R139 VanDerWaalsContact C-N 3.26Å; Y137-R139 PolarHBondContact O-N 2.89Å
140Q66.5Low70.9Confident146 Ų14682.4 Ų82.468%0.68238%0.376SS*.Hα-helixtrans-79.4-37.6177.9-172.1173.553.900112.2A136 Y137 V138A136-Q140 PolarHBondContact O-N 3.48Å; A136-Q140 VanDerWaalsContact O-N 3.09Å; Y137-Q140 WeakPolarHBondContact O-CA 3.5Å; Y137-Q140 WeakPolarHBondContact O-CB 3.14Å; Y137-Q140 PolarHBondContact O-N 3.18Å; V138-Q140 PolarHBondContact O-N 3.27Å
141T62.7Low69.8Low73 Ų7385.5 Ų85.545%0.44839%0.388SS..Hα-helixtrans-76.5-28.7-179.1-55.10000113.6Y137 V138Y137-T141 PolarHBondContact O-N 2.91Å; Y137-T141 PolarHBondContact O-OG1 3.07Å; V138-T141 PolarHBondContact O-N 3.32Å
142Y51.2Low68.9Low173 Ų17387.5 Ų87.568%0.67840%0.4SS*.THydrogen-bonded Turntrans-104.529.7-176.7-72.3-87.2000114.1W78 V138W78-Y142 HydrophobicContact CH2-CE2 4.05Å; W78-Y142 HydrophobicContact CZ2-CD2 4.28Å; W78-Y142 AromaticContact CZ2-CE2 3.67Å; W78-Y142 HydrophobicContact CZ2-CE2 3.67Å; V138-Y142 HydrophobicContact CG1-CD2 4.38Å; V138-Y142 WeakPolarHBondContact O-CD2 3.4Å; V138-Y142 PolarHBondContact O-N 3.39Å
143K41.7Very low67.9Low246 Ų24685.8 Ų85.8100%1.0739%0.385SS*.  trans-85.20166.4-104.1-169.7176.7-174.60111.1

Retrieved 143 of 143 residues in 161.9 ms (Link to these results)

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