A0A5K4F3A5_SCHMA Loading...

Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B

AlphaFold DB (A0A5K4F2U3), UniProt , Accession A0A5K4F3A5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 796 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
1M29.5Very low70.3Confident235 Ų23576.8 Ų76.8100%1.15840%0.401SS*.  0135.50-63.7-168.3-15700106.5G3M1-G3 PolarHBondContact O-N 3.29Å
2L30.3Very low72.1Confident137 Ų13771.9 Ų71.972%0.71738%0.375SS*.  trans-55.4115.2171.8-78.4148.9000106.9E4L2-E4 PolarHBondContact O-N 2.87Å
3G39Very low73.6Confident42 Ų4271.9 Ų71.943%0.43338%0.375SS..  trans-6699.9-176.500000109.2M1 S5M1-G3 PolarHBondContact O-N 3.29Å; G3-S5 PolarHBondContact O-N 3.22Å
4E55.8Low74.8Confident76 Ų7670.3 Ų70.336%0.35536%0.363SS..  trans-60.2106.5166.8-73.5177.3173.800107.5L2 R361 F636L2-E4 PolarHBondContact O-N 2.87Å; E4-R361 IonicContact OE2-NH1 3.53Å; E4-F636 HydrophobicContact CG-CD1 4.39Å; E4-F636 HydrophobicContact CG-CE1 4.18Å; E4-F636 VanDerWaalsContact OE1-CE1 3.28Å; E4-F636 WeakPolarHBondContact OE1-CE1 3.48Å
5S75.3Confident75.5Confident61 Ų6169.1 Ų69.143%0.42738%0.375SS..EExtended strand (participates in β ladder)trans-92.1133.6171.776.70000108.8G3 T635G3-S5 PolarHBondContact O-N 3.22Å; S5-T635 PolarHBondContact O-N 3.41Å; S5-T635 PolarHBondContact O-OG1 3.48Å; S5-T635 PolarHBondContact OG-OG1 3.13Å
6I85.9Confident75.5Confident18 Ų1868.2 Ų68.29%0.09238%0.375CS..EExtended strand (participates in β ladder)trans-95125.9178-58.9177.1000108.2W8 Y362 F617 G632I6-W8 HydrophobicContact CB-CZ2 4.47Å; I6-W8 HydrophobicContact CD1-CZ2 4.36Å; I6-W8 HydrophobicContact CG2-CD2 4.12Å; I6-W8 HydrophobicContact CG2-CG 4.45Å; I6-W8 HydrophobicContact CG2-CZ2 3.78Å; I6-Y362 HydrophobicContact CD1-CD2 4.47Å; I6-Y362 HydrophobicContact CD1-CE1 4.07Å; I6-Y362 HydrophobicContact CD1-CE2 3.67Å; I6-Y362 VanDerWaalsContact CD1-CZ 3.42Å; I6-Y362 VanDerWaalsContact CD1-OH 3.27Å; I6-Y362 WeakPolarHBondContact CD1-OH 3.15Å; I6-F617 HydrophobicContact CD1-CD1 3.53Å; I6-F617 HydrophobicContact CD1-CD2 4.49Å; I6-F617 HydrophobicContact CD1-CE1 3.47Å; I6-F617 VanDerWaalsContact CD1-CE1 3.47Å; I6-F617 HydrophobicContact CD1-CE2 4.42Å; I6-F617 HydrophobicContact CD1-CG 4.08Å; I6-F617 HydrophobicContact CD1-CZ 3.94Å; I6-G632 VanDerWaalsContact CG2-CA 3.49Å
7R90.3Very high75Confident129 Ų12970.8 Ų70.849%0.48739%0.389SS..EExtended strand (participates in β ladder)trans-94125.6170.1-68-174.6-178.7-179.61109.8Y405 G632 Q633 T635R7-Y405 HydrophobicContact CB-CD1 3.65Å; R7-Y405 HydrophobicContact CB-CE1 3.91Å; R7-Y405 HydrophobicContact CB-CG 4.29Å; R7-G632 CarbonylContact O-C 3.49Å; R7-G632 WeakPolarHBondContact O-CA 3.5Å; R7-Q633 PolarHBondContact N-O 3.17Å; R7-Q633 PolarHBondContact O-N 2.76Å; R7-T635 HydrophobicContact CB-CG2 4.44Å; R7-T635 HydrophobicContact CG-CG2 3.74Å
8W92.3Very high74.5Confident4 Ų470.1 Ų70.12%0.01539%0.388CS..EExtended strand (participates in β ladder)trans-99.6144.3-177.7-64.491000111.2I6 I374 Y385 Y405 L406 W612 F617 T619 V630 S631 G632I6-W8 HydrophobicContact CB-CZ2 4.47Å; I6-W8 HydrophobicContact CD1-CZ2 4.36Å; I6-W8 HydrophobicContact CG2-CD2 4.12Å; I6-W8 HydrophobicContact CG2-CG 4.45Å; I6-W8 HydrophobicContact CG2-CZ2 3.78Å; W8-I374 HydrophobicContact CD2-CD1 3.85Å; W8-I374 HydrophobicContact CE3-CD1 4.39Å; W8-I374 HydrophobicContact CG-CD1 4.38Å; W8-I374 HydrophobicContact CH2-CD1 4.04Å; W8-I374 HydrophobicContact CZ2-CD1 3.45Å; W8-I374 VanDerWaalsContact CZ2-CD1 3.45Å; W8-I374 HydrophobicContact CZ3-CD1 4.47Å; W8-Y385 AromaticContact CD1-CE2 3.62Å; W8-Y385 AromaticContact CD1-CZ 3.56Å; W8-Y385 HydrophobicContact CG-CE2 4.27Å; W8-Y405 CarbonylContact O-C 3.54Å; W8-Y405 WeakPolarHBondContact O-CA 3.47Å; W8-L406 HydrophobicContact CB-CD1 4.46Å; W8-L406 PolarHBondContact O-N 3.38Å; W8-W612 AromaticContact CH2-CH2 3.71Å; W8-W612 HydrophobicContact CH2-CH2 3.71Å; W8-W612 AromaticContact CH2-CZ2 3.99Å; W8-W612 HydrophobicContact CH2-CZ2 3.99Å; W8-W612 HydrophobicContact CH2-CZ3 4.31Å; W8-W612 AromaticContact CZ2-CH2 3.89Å; W8-W612 HydrophobicContact CZ2-CH2 3.89Å; W8-W612 HydrophobicContact CZ2-CZ2 4.47Å; W8-F617 HydrophobicContact CH2-CB 4.15Å; W8-F617 HydrophobicContact CH2-CD1 4.5Å; W8-T619 HydrophobicContact CH2-CG2 4.25Å; W8-T619 HydrophobicContact CZ3-CG2 4.15Å; W8-V630 HydrophobicContact CB-CG1 4.1Å; W8-V630 HydrophobicContact CE3-CG1 3.99Å; W8-S631 CarbonylContact C-O 3.5Å; W8-S631 WeakPolarHBondContact CA-O 3.06Å; W8-G632 VanDerWaalsContact CE3-CA 3.46Å; W8-G632 VanDerWaalsContact CE3-N 3.33Å
9Y92.4Very high73.9Confident79 Ų7975.7 Ų75.731%0.3141%0.411SS..EExtended strand (participates in β ladder)trans-144.9151.1172.365.8-84.1000110.1S11 N404 Y405 V630 S631Y9-S11 PolarHBondContact O-N 3.28Å; Y9-N404 VanDerWaalsContact CB-O 3.3Å; Y9-N404 WeakPolarHBondContact CB-O 3.03Å; Y9-Y405 HydrophobicContact CD1-CD1 4Å; Y9-Y405 AromaticContact CD1-CE1 3.73Å; Y9-Y405 HydrophobicContact CD1-CE1 3.73Å; Y9-Y405 HydrophobicContact CE1-CE1 4.43Å; Y9-Y405 HydrophobicContact CG-CD1 4.41Å; Y9-Y405 HydrophobicContact CG-CE1 4.44Å; Y9-V630 CarbonylContact O-C 3.53Å; Y9-V630 WeakPolarHBondContact O-CA 3.48Å; Y9-V630 WeakPolarHBondContact O-CG1 3.4Å; Y9-S631 VanDerWaalsContact CD1-O 3.26Å; Y9-S631 WeakPolarHBondContact CD1-O 3.11Å; Y9-S631 PolarHBondContact N-O 3.24Å; Y9-S631 PolarHBondContact O-N 3.01Å
10V92Very high73.2Confident27 Ų2779.2 Ų79.216%0.16443%0.429CS..EExtended strand (participates in β ladder)trans-76.1114174.5-178.60000108.4I13 L387 L406 F628 L629V10-I13 HydrophobicContact CG1-CD1 4.17Å; V10-I13 HydrophobicContact CG1-CG1 3.68Å; V10-L387 HydrophobicContact CG2-CD2 3.81Å; V10-L406 HydrophobicContact CG2-CD1 4.24Å; V10-L406 HydrophobicContact CG2-CD2 4.14Å; V10-F628 HydrophobicContact CG1-CD1 4.35Å; V10-L629 CarbonylContact C-O 3.55Å
11S90.6Very high72.7Confident37 Ų3778.5 Ų78.526%0.25943%0.425SS..EExtended strand (participates in β ladder)trans-86.8-38-178.960.40000112.3Y9 L629 S631Y9-S11 PolarHBondContact O-N 3.28Å; S11-L629 PolarHBondContact N-O 2.78Å; S11-L629 PolarHBondContact OG-O 2.83Å; S11-S631 WeakPolarHBondContact CB-OG 3.49Å; S11-S631 PolarHBondContact OG-OG 3.06Å; S11-S631 VanDerWaalsContact OG-OG 3.05Å
12Q91.4Very high74.6Confident18 Ų1870 Ų708%0.08439%0.391CS..EExtended strand (participates in β ladder)trans-145.6149.9175.8-75.1159.172.100111.6L59 Y60 L629Q12-L59 HydrophobicContact CG-CD2 3.69Å; Q12-L59 VanDerWaalsContact NE2-CA 3.25Å; Q12-L59 VanDerWaalsContact NE2-CD2 3.26Å; Q12-Y60 PolarHBondContact OE1-O 3.44Å; Q12-L629 HydrophobicContact CB-CB 4.08Å; Q12-L629 HydrophobicContact CB-CD1 4.25Å; Q12-L629 HydrophobicContact CB-CD2 4.38Å; Q12-L629 HydrophobicContact CB-CG 4.47Å; Q12-L629 PolarHBondContact N-O 3.17Å; Q12-L629 PolarHBondContact O-N 3.1Å
13I91.8Very high76.7Confident72 Ų7268.8 Ų68.837%0.36939%0.386SS..EExtended strand (participates in β ladder)trans-121.3128.6165.9-55.6175.4000107.1V10 L627 F628V10-I13 HydrophobicContact CG1-CD1 4.17Å; V10-I13 HydrophobicContact CG1-CG1 3.68Å; I13-L627 CarbonylContact C-O 3.55Å; I13-L627 WeakPolarHBondContact CA-O 3.49Å; I13-F628 HydrophobicContact CD1-CD1 4.02Å; I13-F628 HydrophobicContact CD1-CE1 3.84Å; I13-F628 HydrophobicContact CG1-CD1 3.82Å; I13-F628 HydrophobicContact CG1-CE1 4.09Å; I13-F628 HydrophobicContact CG2-CD1 4.42Å; I13-F628 HydrophobicContact CG2-CE1 4.29Å
14K90.7Very high78.5Confident49 Ų4968.1 Ų68.121%0.21338%0.379CS..EExtended strand (participates in β ladder)trans-114.7150171.2-51.6-64.9-173.91750108.9F51 Y60 R626 L627 L629K14-F51 HydrophobicContact CG-CE1 4.28Å; K14-Y60 WeakPolarHBondContact CE-O 3.44Å; K14-Y60 PolarHBondContact NZ-O 3Å; K14-R626 CarbonylContact O-C 3.57Å; K14-R626 VanDerWaalsContact O-CA 3.25Å; K14-R626 WeakPolarHBondContact O-CA 3.17Å; K14-L627 HydrophobicContact CB-CB 4.22Å; K14-L627 PolarHBondContact N-O 3.48Å; K14-L627 PolarHBondContact O-N 3.15Å; K14-L629 HydrophobicContact CG-CD1 4.44Å
15G84.9Confident79.9Confident53 Ų5367.1 Ų67.155%0.54638%0.376SS..SBendtrans115.7169-176.800000112.9N625G15-N625 VanDerWaalsContact CA-O 3.26Å; G15-N625 WeakPolarHBondContact CA-O 3.43Å
16S75.5Confident80.7Confident54 Ų5465.9 Ų65.938%0.37837%0.365SS..  trans-85.6167.3177.452.10000111.9N625 R626S16-N625 PolarHBondContact O-ND2 3.02Å; S16-N625 PolarHBondContact OG-ND2 2.96Å; S16-R626 PolarHBondContact O-NE 2.92Å
17N67.6Low81.1Confident113 Ų11366.7 Ų66.760%0.60437%0.367SS*.  trans-66146171.1-75.9-22.2000110.4E19 R626N17-E19 PolarHBondContact O-N 3.36Å; N17-R626 PolarHBondContact OD1-NH2 2.82Å
18P65.5Low81.4Confident57 Ų5761.4 Ų61.437%0.3735%0.349SS..THydrogen-bonded Turntrans-69.8-1.9-173.129.3-37.9000113.9I21 R626P18-I21 HydrophobicContact CB-CD1 3.98Å; P18-I21 WeakPolarHBondContact O-CD1 3.29Å; P18-I21 VanDerWaalsContact O-CG1 3.26Å; P18-I21 WeakPolarHBondContact O-CG1 3.5Å; P18-R626 VanDerWaalsContact CD-CZ 3.5Å
19E63.8Low81.6Confident178 Ų17861.5 Ų61.583%0.83235%0.351SS*.THydrogen-bonded Turntrans-83-20.1-175.7-61.1-168.6161.300113N17N17-E19 PolarHBondContact O-N 3.36Å
20D59.8Low81.8Confident145 Ų14558.2 Ų58.278%0.77534%0.339SS*.SBendtrans-124.557-179.3-67.1-42.5000112
21I61.4Low82Confident65 Ų6558.5 Ų58.533%0.33334%0.339SS..  trans-89.2116.9-173.8-57.4166.2000111P18P18-I21 HydrophobicContact CB-CD1 3.98Å; P18-I21 WeakPolarHBondContact O-CD1 3.29Å; P18-I21 VanDerWaalsContact O-CG1 3.26Å; P18-I21 WeakPolarHBondContact O-CG1 3.5Å
22A70.8Confident82.4Confident55 Ų5557.3 Ų57.346%0.45533%0.328SS..  trans-79.5128.2153.400000108.7G24 D25A22-G24 PolarHBondContact O-N 3.44Å; A22-D25 PolarHBondContact O-N 3.33Å
23D74.1Confident82.6Confident113 Ų11357 Ų5760%0.60433%0.327SS*.G310 helixtrans-55-24.1-177.9-85.4-18.3000114D25 N26 K44D23-D25 VanDerWaalsContact C-N 3.34Å; D23-N26 PolarHBondContact O-ND2 3.48Å; D23-K44 WeakPolarHBondContact O-CD 3.36Å
24G77.3Confident82.6Confident27 Ų2759 Ų5928%0.27834%0.335SS..G310 helixtrans-71-22.7177.500000114.7A22 N26 A45A22-G24 PolarHBondContact O-N 3.44Å; G24-N26 VanDerWaalsContact C-N 3.26Å; G24-N26 PolarHBondContact O-N 3.25Å; G24-A45 WeakPolarHBondContact O-CB 3.4Å; G24-A45 PolarHBondContact O-N 3.18Å
25D84.7Confident82.7Confident55 Ų5558.6 Ų58.629%0.29434%0.338SS..G310 helixtrans-85.84-178-65.3-25.6000113.1A22 D23 F27 R47 N625A22-D25 PolarHBondContact O-N 3.33Å; D23-D25 VanDerWaalsContact C-N 3.34Å; D25-F27 PolarHBondContact O-N 3.13Å; D25-R47 IonicContact OD1-CZ 3.23Å; D25-R47 IonicContact OD1-NH1 2.74Å; D25-R47 PolarHBondContact OD1-NH1 3.23Å; D25-R47 IonicContact OD1-NH2 3.02Å; D25-R47 PolarHBondContact OD1-NH2 3.3Å; D25-N625 WeakPolarHBondContact O-CB 3.34Å
26N91.9Very high83.2Confident36 Ų3656 Ų5619%0.19331%0.312CS..  trans-71.5126.1174.9-69.6-48.2000110.1D23 G24 D43 K44 N625D23-N26 PolarHBondContact O-ND2 3.48Å; G24-N26 VanDerWaalsContact C-N 3.26Å; G24-N26 PolarHBondContact O-N 3.25Å; N26-D43 CarbonylContact O-C 3.52Å; N26-D43 WeakPolarHBondContact O-CA 3.37Å; N26-D43 WeakPolarHBondContact O-CB 3.33Å; N26-K44 PolarHBondContact O-N 2.88Å; N26-N625 PolarHBondContact OD1-N 3.24Å
27F94.8Very high84.1Confident34 Ų3457 Ų5715%0.14931%0.311CS..EExtended strand (participates in β ladder)trans-71.7142.1173.9-67.1-68.1000110.2D25 A41 G42 D43 I622 G624 N625 L627D25-F27 PolarHBondContact O-N 3.13Å; F27-A41 HydrophobicContact CD1-CB 3.77Å; F27-A41 HydrophobicContact CE1-CB 3.86Å; F27-G42 CarbonylContact C-O 3.59Å; F27-G42 WeakPolarHBondContact CA-O 3.3Å; F27-D43 HydrophobicContact CD1-CB 4.37Å; F27-I622 HydrophobicContact CB-CD1 4Å; F27-I622 HydrophobicContact CB-CG2 3.49Å; F27-I622 VanDerWaalsContact CB-CG2 3.49Å; F27-G624 PolarHBondContact N-O 3.48Å; F27-N625 VanDerWaalsContact CE2-O 3.27Å; F27-N625 WeakPolarHBondContact CE2-O 3.31Å; F27-L627 HydrophobicContact CB-CD2 4.24Å; F27-L627 HydrophobicContact CD1-CD2 4.48Å; F27-L627 HydrophobicContact CD2-CD1 4.29Å; F27-L627 HydrophobicContact CD2-CD2 3.77Å; F27-L627 HydrophobicContact CD2-CG 3.66Å; F27-L627 HydrophobicContact CE1-CD1 4.16Å; F27-L627 HydrophobicContact CE2-CD1 3.93Å; F27-L627 HydrophobicContact CE2-CD2 4.22Å; F27-L627 HydrophobicContact CE2-CG 3.59Å; F27-L627 HydrophobicContact CG-CD2 3.92Å; F27-L627 HydrophobicContact CG-CG 4.19Å; F27-L627 HydrophobicContact CZ-CD1 3.86Å; F27-L627 HydrophobicContact CZ-CG 4.06Å
28T95.1Very high85.5Confident18 Ų1851.7 Ų51.711%0.1128%0.282CS..EExtended strand (participates in β ladder)trans-124.4-20.1-172.249.40000113G42 D43 K44 K84 I85 H609T28-G42 PolarHBondContact N-O 3.05Å; T28-G42 PolarHBondContact OG1-O 2.67Å; T28-D43 PolarHBondContact OG1-O 2.85Å; T28-K44 HydrophobicContact CG2-CB 4.14Å; T28-K84 HydrophobicContact CG2-CD 4.3Å; T28-K84 HydrophobicContact CG2-CG 3.98Å; T28-I85 WeakPolarHBondContact CB-O 2.98Å; T28-I85 PolarHBondContact OG1-O 3.06Å; T28-H609 PolarHBondContact O-CD2 2.84Å; T28-H609 VanDerWaalsContact O-CD2 3.28Å; T28-H609 PolarHBondContact O-CE1 3.37Å; T28-H609 PolarHBondContact O-ND1 2.98Å; T28-H609 PolarHBondContact O-NE2 3.38Å
29C96.4Very high87Confident6 Ų649 Ų494%0.04127%0.265CS..EExtended strand (participates in β ladder)trans-156157172.762.60000110.6A41 G42 I85C29-A41 WeakPolarHBondContact O-CA 3.26Å; C29-G42 PolarHBondContact N-O 3.12Å; C29-G42 PolarHBondContact O-N 3.05Å; C29-I85 VanDerWaalsContact SG-CG2 3.58Å
30V97.3Very high88.6Confident11 Ų1140.5 Ų40.57%0.06723%0.225CC..EExtended strand (participates in β ladder)trans-149.2135.5-179.7660000109.9L39 A40 H609 V620 I622V30-L39 HydrophobicContact CG2-CD1 3.47Å; V30-L39 VanDerWaalsContact CG2-CD1 3.47Å; V30-L39 HydrophobicContact CG2-CG 4.27Å; V30-A40 CarbonylContact C-O 3.57Å; V30-A40 VanDerWaalsContact CA-O 3.31Å; V30-A40 WeakPolarHBondContact CA-O 3.47Å; V30-H609 HydrophobicContact CG1-CB 4.45Å; V30-V620 HydrophobicContact CG1-CG1 4.03Å; V30-V620 HydrophobicContact CG2-CB 4.5Å; V30-V620 HydrophobicContact CG2-CG1 3.62Å; V30-V620 HydrophobicContact CG2-CG2 4.05Å; V30-I622 HydrophobicContact CB-CD1 3.63Å; V30-I622 HydrophobicContact CB-CG1 3.99Å; V30-I622 HydrophobicContact CG1-CD1 3.63Å; V30-I622 HydrophobicContact CG1-CG1 3.62Å
31E97.3Very high90.4Very high33 Ų3333.6 Ų33.615%0.15419%0.189CC..EExtended strand (participates in β ladder)trans-151.9130.7179.1-163.7164.4122.500112.5A40 T89 W90E31-A40 PolarHBondContact N-O 3.05Å; E31-A40 PolarHBondContact O-N 3.01Å; E31-T89 WeakPolarHBondContact OE1-CA 3.27Å; E31-W90 PolarHBondContact O-NE1 3.09Å
32F97.2Very high92.2Very high11 Ų1130.5 Ų30.55%0.04817%0.173CC..EExtended strand (participates in β ladder)trans-73.5147.3167.8-74-74.8000111.1L38 L39 Y60 W90 S611 H613 L618 V620F32-L38 WeakPolarHBondContact CA-O 3.13Å; F32-L39 HydrophobicContact CD1-CB 3.95Å; F32-L39 HydrophobicContact CD1-CD1 3.84Å; F32-L39 HydrophobicContact CD1-CG 4.43Å; F32-L39 HydrophobicContact CD2-CD1 4.24Å; F32-L39 HydrophobicContact CE1-CB 3.9Å; F32-L39 HydrophobicContact CE1-CD1 3.83Å; F32-L39 HydrophobicContact CE1-CD2 4.18Å; F32-L39 HydrophobicContact CE1-CG 4.19Å; F32-L39 HydrophobicContact CE2-CD1 4.24Å; F32-L39 HydrophobicContact CG-CD1 4.04Å; F32-L39 HydrophobicContact CZ-CD1 4.03Å; F32-L39 HydrophobicContact CZ-CD2 4.34Å; F32-Y60 HydrophobicContact CD1-CE1 4.49Å; F32-Y60 AromaticContact CE1-CE1 3.96Å; F32-Y60 HydrophobicContact CE1-CE1 3.96Å; F32-Y60 HydrophobicContact CE1-CE2 4.48Å; F32-Y60 AromaticContact CE1-CZ 3.79Å; F32-W90 VanDerWaalsContact C-CD1 3.48Å; F32-W90 VanDerWaalsContact O-CD1 3.26Å; F32-S611 WeakPolarHBondContact CD2-OG 3.39Å; F32-H613 HydrophobicContact CD2-CB 4.38Å; F32-H613 AromaticContact CE1-CD2 3.93Å; F32-H613 HydrophobicContact CE2-CB 4.12Å; F32-H613 HydrophobicContact CZ-CB 4.27Å; F32-L618 HydrophobicContact CZ-CD2 4.25Å; F32-L618 HydrophobicContact CZ-CG 4.47Å; F32-V620 HydrophobicContact CD2-CG1 4.33Å; F32-V620 HydrophobicContact CE2-CB 4.23Å; F32-V620 HydrophobicContact CE2-CG1 3.61Å; F32-V620 HydrophobicContact CZ-CB 4.32Å; F32-V620 HydrophobicContact CZ-CG1 4.08Å
33N96Very high93.3Very high11 Ų1128 Ų286%0.05915%0.152CC..  trans-73.2165164.977.5-23.1000110.8S35 G36 E37 L38 W90N33-S35 PolarHBondContact ND2-OG 3.08Å; N33-S35 PolarHBondContact O-N 2.75Å; N33-S35 VanDerWaalsContact O-N 3.11Å; N33-S35 PolarHBondContact OD1-OG 3.26Å; N33-G36 PolarHBondContact O-N 3.01Å; N33-G36 WeakPolarHBondContact OD1-CA 3.2Å; N33-G36 PolarHBondContact OD1-N 2.98Å; N33-E37 PolarHBondContact OD1-N 2.99Å; N33-E37 VanDerWaalsContact OD1-N 3.07Å; N33-L38 HydrophobicContact CB-CB 4.2Å; N33-L38 PolarHBondContact N-O 3.29Å; N33-L38 PolarHBondContact OD1-N 3.28Å; N33-L38 PolarHBondContact OD1-O 3.39Å; N33-W90 HydrophobicContact CB-CB 4.22Å; N33-W90 HydrophobicContact CB-CD2 3.62Å; N33-W90 HydrophobicContact CB-CE3 4.07Å; N33-W90 HydrophobicContact CB-CG 3.7Å; N33-W90 HydrophobicContact CB-CZ2 4.43Å
34E92.8Very high94.4Very high115 Ų11526.7 Ų26.754%0.53714%0.14SC..THydrogen-bonded Turntrans-55.4-32.2-177.8-170.7-171.3166.600113.8G36 Q92 P614E34-G36 VanDerWaalsContact C-N 3.34Å; E34-Q92 PolarHBondContact OE1-NE2 2.96Å; E34-Q92 WeakPolarHBondContact OE2-CG 3.46Å; E34-Q92 PolarHBondContact OE2-NE2 3.14Å; E34-P614 VanDerWaalsContact O-CG 3.27Å; E34-P614 WeakPolarHBondContact O-CG 3.41Å
35S93.5Very high95.2Very high40 Ų4026.8 Ų26.828%0.2814%0.139SC..THydrogen-bonded Turntrans-78.6-19.7177.671.20000113.7N33 E37N33-S35 PolarHBondContact ND2-OG 3.08Å; N33-S35 PolarHBondContact O-N 2.75Å; N33-S35 VanDerWaalsContact O-N 3.11Å; N33-S35 PolarHBondContact OD1-OG 3.26Å; S35-E37 PolarHBondContact O-N 3.39Å; S35-E37 WeakPolarHBondContact OG-CB 3.5Å; S35-E37 PolarHBondContact OG-N 3.4Å
36G94.3Very high95.8Very high0 Ų024.1 Ų24.10%013%0.125CC..SBendtrans75.2-2.9-168.800000114.3N33 E34 L38 Y60 H613N33-G36 PolarHBondContact O-N 3.01Å; N33-G36 WeakPolarHBondContact OD1-CA 3.2Å; N33-G36 PolarHBondContact OD1-N 2.98Å; E34-G36 VanDerWaalsContact C-N 3.34Å; G36-L38 VanDerWaalsContact C-N 3.3Å; G36-L38 PolarHBondContact O-N 3.22Å; G36-Y60 PolarHBondContact O-OH 2.82Å; G36-H613 WeakPolarHBondContact CA-NE2 3.33Å; G36-H613 PolarHBondContact O-NE2 3.02Å
37E94.7Very high96Very high74 Ų7426.3 Ų26.335%0.34613%0.13SC..SBendtrans-71.3-26-179.9-67.1-172.5142.100112.7N33 S35 K52 N53 K55N33-E37 PolarHBondContact OD1-N 2.99Å; N33-E37 VanDerWaalsContact OD1-N 3.07Å; S35-E37 PolarHBondContact O-N 3.39Å; S35-E37 WeakPolarHBondContact OG-CB 3.5Å; S35-E37 PolarHBondContact OG-N 3.4Å; E37-K52 CarbonylContact O-C 3.53Å; E37-K52 WeakPolarHBondContact O-CA 3.26Å; E37-N53 PolarHBondContact O-N 2.7Å; E37-K55 WeakPolarHBondContact OE1-CE 3.37Å; E37-K55 IonicContact OE1-NZ 2.7Å; E37-K55 PolarHBondContact OE1-NZ 2.82Å
38L96.6Very high96.1Very high1 Ų124.7 Ų24.71%0.00512%0.123CC..EExtended strand (participates in β ladder)trans-119.2145.1178.9-58.9177.1000111.1F32 N33 G36 V50 F51 K52 Y63 W90 H98F32-L38 WeakPolarHBondContact CA-O 3.13Å; N33-L38 HydrophobicContact CB-CB 4.2Å; N33-L38 PolarHBondContact N-O 3.29Å; N33-L38 PolarHBondContact OD1-N 3.28Å; N33-L38 PolarHBondContact OD1-O 3.39Å; G36-L38 VanDerWaalsContact C-N 3.3Å; G36-L38 PolarHBondContact O-N 3.22Å; L38-V50 HydrophobicContact CB-CG1 4.3Å; L38-V50 HydrophobicContact CD2-CG1 4.24Å; L38-F51 CarbonylContact C-O 3.59Å; L38-F51 VanDerWaalsContact CA-O 3.3Å; L38-F51 WeakPolarHBondContact CA-O 3.41Å; L38-K52 HydrophobicContact CD2-CB 3.61Å; L38-K52 HydrophobicContact CD2-CD 4.06Å; L38-K52 HydrophobicContact CD2-CG 3.72Å; L38-Y63 HydrophobicContact CD2-CD1 4.36Å; L38-Y63 HydrophobicContact CD2-CG 4.4Å; L38-W90 HydrophobicContact CB-CH2 3.96Å; L38-W90 HydrophobicContact CB-CZ2 3.97Å; L38-W90 HydrophobicContact CD1-CH2 3.82Å; L38-W90 HydrophobicContact CD1-CZ3 4.04Å; L38-H98 HydrophobicContact CD1-CB 4.15Å; L38-H98 VanDerWaalsContact CD1-CD2 3.49Å; L38-H98 WeakPolarHBondContact CD1-CD2 3.28Å
39L97.5Very high96.2Very high1 Ų124.7 Ų24.71%0.00512%0.123CC..EExtended strand (participates in β ladder)trans-129.7120.3176.1172.263.1000108.1V30 F32 V50 F51 Y60 V620V30-L39 HydrophobicContact CG2-CD1 3.47Å; V30-L39 VanDerWaalsContact CG2-CD1 3.47Å; V30-L39 HydrophobicContact CG2-CG 4.27Å; F32-L39 HydrophobicContact CD1-CB 3.95Å; F32-L39 HydrophobicContact CD1-CD1 3.84Å; F32-L39 HydrophobicContact CD1-CG 4.43Å; F32-L39 HydrophobicContact CD2-CD1 4.24Å; F32-L39 HydrophobicContact CE1-CB 3.9Å; F32-L39 HydrophobicContact CE1-CD1 3.83Å; F32-L39 HydrophobicContact CE1-CD2 4.18Å; F32-L39 HydrophobicContact CE1-CG 4.19Å; F32-L39 HydrophobicContact CE2-CD1 4.24Å; F32-L39 HydrophobicContact CG-CD1 4.04Å; F32-L39 HydrophobicContact CZ-CD1 4.03Å; F32-L39 HydrophobicContact CZ-CD2 4.34Å; L39-V50 CarbonylContact O-C 3.59Å; L39-V50 WeakPolarHBondContact O-CA 3.05Å; L39-F51 HydrophobicContact CB-CB 4.34Å; L39-F51 HydrophobicContact CD2-CD2 4.39Å; L39-F51 HydrophobicContact CG-CD2 4.36Å; L39-F51 PolarHBondContact N-O 3.18Å; L39-F51 PolarHBondContact O-N 3.18Å; L39-Y60 HydrophobicContact CB-CD1 3.94Å; L39-Y60 HydrophobicContact CB-CE1 4.05Å; L39-V620 HydrophobicContact CD1-CG1 3.98Å; L39-V620 HydrophobicContact CD2-CG2 4.22Å
40A97.9Very high96.3Very high0 Ų024.4 Ų24.40%012%0.121CC..EExtended strand (participates in β ladder)trans-103.1138.3174.100000110.5V30 E31 V48 T49 V50 I88 W90V30-A40 CarbonylContact C-O 3.57Å; V30-A40 VanDerWaalsContact CA-O 3.31Å; V30-A40 WeakPolarHBondContact CA-O 3.47Å; E31-A40 PolarHBondContact N-O 3.05Å; E31-A40 PolarHBondContact O-N 3.01Å; A40-V48 HydrophobicContact CB-CG1 4.39Å; A40-T49 WeakPolarHBondContact CA-O 3.42Å; A40-V50 HydrophobicContact CB-CG2 4.27Å; A40-I88 HydrophobicContact CB-CD1 4.16Å; A40-I88 HydrophobicContact CB-CG2 3.9Å; A40-W90 HydrophobicContact CB-CH2 4.49Å; A40-W90 HydrophobicContact CB-CZ2 3.52Å
41A97.8Very high96.3Very high0 Ų024.3 Ų24.30%012%0.119CC..EExtended strand (participates in β ladder)trans-125.8132.6170.800000109.8F27 C29 V48 T49 F51 L627F27-A41 HydrophobicContact CD1-CB 3.77Å; F27-A41 HydrophobicContact CE1-CB 3.86Å; C29-A41 WeakPolarHBondContact O-CA 3.26Å; A41-V48 WeakPolarHBondContact O-CA 3.43Å; A41-T49 PolarHBondContact N-O 2.88Å; A41-T49 PolarHBondContact O-N 3.2Å; A41-F51 HydrophobicContact CB-CE2 4.25Å; A41-L627 HydrophobicContact CB-CD1 3.8Å; A41-L627 HydrophobicContact CB-CD2 4.5Å
42G97.3Very high96.2Very high0 Ų025.9 Ų25.90%013%0.126CC..EExtended strand (participates in β ladder)trans-102.5151.2173.200000110.7F27 T28 C29 R47F27-G42 CarbonylContact C-O 3.59Å; F27-G42 WeakPolarHBondContact CA-O 3.3Å; T28-G42 PolarHBondContact N-O 3.05Å; T28-G42 PolarHBondContact OG1-O 2.67Å; C29-G42 PolarHBondContact N-O 3.12Å; C29-G42 PolarHBondContact O-N 3.05Å; G42-R47 WeakPolarHBondContact CA-O 3.3Å
43D95.9Very high96Very high3 Ų326.3 Ų26.32%0.01613%0.129CC..EExtended strand (participates in β ladder)trans-123.9175.2178.167.724.8000113.7N26 F27 T28 A45 G46 R47 I85N26-D43 CarbonylContact O-C 3.52Å; N26-D43 WeakPolarHBondContact O-CA 3.37Å; N26-D43 WeakPolarHBondContact O-CB 3.33Å; F27-D43 HydrophobicContact CD1-CB 4.37Å; T28-D43 PolarHBondContact OG1-O 2.85Å; D43-A45 VanDerWaalsContact C-N 3.28Å; D43-A45 PolarHBondContact O-N 2.75Å; D43-A45 VanDerWaalsContact OD1-C 3.3Å; D43-A45 WeakPolarHBondContact OD1-CA 3.41Å; D43-A45 PolarHBondContact OD1-N 3.17Å; D43-A45 VanDerWaalsContact OD1-N 3.07Å; D43-G46 PolarHBondContact O-N 3.18Å; D43-G46 PolarHBondContact OD1-N 3.07Å; D43-R47 PolarHBondContact N-O 3.45Å; D43-R47 VanDerWaalsContact N-O 3.11Å; D43-R47 PolarHBondContact OD1-N 3.45Å; D43-R47 IonicContact OD1-NE 3.72Å; D43-R47 WeakPolarHBondContact OD2-CB 3.33Å; D43-R47 IonicContact OD2-CZ 3.81Å; D43-R47 IonicContact OD2-NE 3.06Å; D43-R47 PolarHBondContact OD2-NE 3.22Å; D43-R47 IonicContact OD2-NH2 3.85Å; D43-R47 PolarHBondContact OD2-NH2 3.44Å; D43-I85 PolarHBondContact O-N 3.4Å; D43-I85 VanDerWaalsContact O-N 3.08Å
44K95.6Very high95.7Very high84 Ų8428.6 Ų28.637%0.36514%0.141SC..THydrogen-bonded Turntrans-69.4-25.1178.9-165.8-179.3178.4-172.10113D23 N26 T28 G46 K84D23-K44 WeakPolarHBondContact O-CD 3.36Å; N26-K44 PolarHBondContact O-N 2.88Å; T28-K44 HydrophobicContact CG2-CB 4.14Å; K44-G46 PolarHBondContact O-N 3.33Å; K44-K84 HydrophobicContact CG-CB 4.39Å; K44-K84 HydrophobicContact CG-CG 4.28Å; K44-K84 WeakPolarHBondContact O-CA 3.4Å
45A95.1Very high95.1Very high29 Ų2930.9 Ų30.924%0.2415%0.149CC..THydrogen-bonded Turntrans-83.511176.600000113.8G24 D43 R47 E83G24-A45 WeakPolarHBondContact O-CB 3.4Å; G24-A45 PolarHBondContact O-N 3.18Å; D43-A45 VanDerWaalsContact C-N 3.28Å; D43-A45 PolarHBondContact O-N 2.75Å; D43-A45 VanDerWaalsContact OD1-C 3.3Å; D43-A45 WeakPolarHBondContact OD1-CA 3.41Å; D43-A45 PolarHBondContact OD1-N 3.17Å; D43-A45 VanDerWaalsContact OD1-N 3.07Å; A45-R47 VanDerWaalsContact C-N 3.32Å; A45-R47 PolarHBondContact O-N 3.15Å; A45-E83 VanDerWaalsContact C-CG 3.44Å
46G96.1Very high94.5Very high0 Ų036.5 Ų36.50%018%0.176CC..SBendtrans75.815175.100000115.1D43 K44 S68 H69 E83D43-G46 PolarHBondContact O-N 3.18Å; D43-G46 PolarHBondContact OD1-N 3.07Å; K44-G46 PolarHBondContact O-N 3.33Å; G46-S68 WeakPolarHBondContact O-CA 3.45Å; G46-S68 WeakPolarHBondContact O-CB 3.46Å; G46-S68 PolarHBondContact O-N 3.41Å; G46-H69 PolarHBondContact O-N 2.93Å; G46-E83 WeakPolarHBondContact CA-O 3.45Å
47R97.1Very high93.9Very high82 Ų8239.2 Ų39.231%0.30920%0.199SC..EExtended strand (participates in β ladder)trans-95.4149.8177-50.4170.6-60.2-161.7-1110.4D25 G42 D43 A45 F66D25-R47 IonicContact OD1-CZ 3.23Å; D25-R47 IonicContact OD1-NH1 2.74Å; D25-R47 PolarHBondContact OD1-NH1 3.23Å; D25-R47 IonicContact OD1-NH2 3.02Å; D25-R47 PolarHBondContact OD1-NH2 3.3Å; G42-R47 WeakPolarHBondContact CA-O 3.3Å; D43-R47 PolarHBondContact N-O 3.45Å; D43-R47 VanDerWaalsContact N-O 3.11Å; D43-R47 PolarHBondContact OD1-N 3.45Å; D43-R47 IonicContact OD1-NE 3.72Å; D43-R47 WeakPolarHBondContact OD2-CB 3.33Å; D43-R47 IonicContact OD2-CZ 3.81Å; D43-R47 IonicContact OD2-NE 3.06Å; D43-R47 PolarHBondContact OD2-NE 3.22Å; D43-R47 IonicContact OD2-NH2 3.85Å; D43-R47 PolarHBondContact OD2-NH2 3.44Å; A45-R47 VanDerWaalsContact C-N 3.32Å; A45-R47 PolarHBondContact O-N 3.15Å; R47-F66 WeakPolarHBondContact CA-O 3.14Å
48V97.8Very high93.2Very high0 Ų037.6 Ų37.60%020%0.202CC..EExtended strand (participates in β ladder)trans-117.5121.8171.4175.60000108A40 A41 V50 T65 F66 I85 I88A40-V48 HydrophobicContact CB-CG1 4.39Å; A41-V48 WeakPolarHBondContact O-CA 3.43Å; V48-V50 HydrophobicContact CG1-CG2 4.2Å; V48-T65 WeakPolarHBondContact O-CA 3.48Å; V48-F66 HydrophobicContact CB-CD2 4.43Å; V48-F66 HydrophobicContact CB-CE1 3.96Å; V48-F66 HydrophobicContact CB-CE2 3.83Å; V48-F66 HydrophobicContact CB-CZ 3.58Å; V48-F66 HydrophobicContact CG1-CE1 3.88Å; V48-F66 HydrophobicContact CG1-CE2 4.39Å; V48-F66 HydrophobicContact CG1-CZ 3.64Å; V48-F66 HydrophobicContact CG2-CE2 4.22Å; V48-F66 HydrophobicContact CG2-CZ 4.26Å; V48-F66 PolarHBondContact N-O 2.92Å; V48-F66 PolarHBondContact O-N 3.43Å; V48-I85 HydrophobicContact CG2-CD1 4.37Å; V48-I85 HydrophobicContact CG2-CG1 4.32Å; V48-I88 HydrophobicContact CG1-CD1 4.01Å; V48-I88 HydrophobicContact CG2-CD1 4.08Å
49T97.2Very high93Very high17 Ų1741 Ų4110%0.10422%0.219CC..EExtended strand (participates in β ladder)trans-106.7122173-61.30000109.1A40 A41 F51 I62 T65A40-T49 WeakPolarHBondContact CA-O 3.42Å; A41-T49 PolarHBondContact N-O 2.88Å; A41-T49 PolarHBondContact O-N 3.2Å; T49-F51 HydrophobicContact CG2-CD2 4.33Å; T49-F51 HydrophobicContact CG2-CE1 3.95Å; T49-F51 HydrophobicContact CG2-CE2 3.69Å; T49-F51 HydrophobicContact CG2-CZ 3.48Å; T49-F51 VanDerWaalsContact CG2-CZ 3.48Å; T49-I62 HydrophobicContact CG2-CG2 4.47Å; T49-T65 WeakPolarHBondContact OG1-CG2 3.17Å; T49-T65 PolarHBondContact OG1-OG1 2.95Å
50V97.5Very high92.8Very high0 Ų041 Ų410%022%0.219CC..EExtended strand (participates in β ladder)trans-103.7131.4176.3-176.30000108.4L38 L39 A40 V48 Y63 C64 F66 W90 L100 L113L38-V50 HydrophobicContact CB-CG1 4.3Å; L38-V50 HydrophobicContact CD2-CG1 4.24Å; L39-V50 CarbonylContact O-C 3.59Å; L39-V50 WeakPolarHBondContact O-CA 3.05Å; A40-V50 HydrophobicContact CB-CG2 4.27Å; V48-V50 HydrophobicContact CG1-CG2 4.2Å; V50-Y63 HydrophobicContact CB-CD1 4.3Å; V50-Y63 HydrophobicContact CG1-CD1 3.89Å; V50-Y63 HydrophobicContact CG1-CG 4.5Å; V50-Y63 WeakPolarHBondContact O-CA 3.44Å; V50-Y63 VanDerWaalsContact O-CB 3.29Å; V50-Y63 WeakPolarHBondContact O-CB 2.9Å; V50-Y63 PolarHBondContact O-N 3.5Å; V50-C64 PolarHBondContact N-O 3.15Å; V50-C64 PolarHBondContact O-N 3.18Å; V50-F66 HydrophobicContact CG2-CE1 4.25Å; V50-W90 HydrophobicContact CG1-CH2 3.92Å; V50-W90 HydrophobicContact CG1-CZ2 4.22Å; V50-W90 HydrophobicContact CG2-CH2 4.36Å; V50-L100 HydrophobicContact CG2-CD2 4.41Å; V50-L113 HydrophobicContact CG2-CD1 3.9Å
51F96.8Very high92.6Very high9 Ų944 Ų444%0.03924%0.236CC..EExtended strand (participates in β ladder)trans-109.9144.3173.3-51.6-93.9000109.8K14 L38 L39 A41 T49 Y60 D61 I62 L627K14-F51 HydrophobicContact CG-CE1 4.28Å; L38-F51 CarbonylContact C-O 3.59Å; L38-F51 VanDerWaalsContact CA-O 3.3Å; L38-F51 WeakPolarHBondContact CA-O 3.41Å; L39-F51 HydrophobicContact CB-CB 4.34Å; L39-F51 HydrophobicContact CD2-CD2 4.39Å; L39-F51 HydrophobicContact CG-CD2 4.36Å; L39-F51 PolarHBondContact N-O 3.18Å; L39-F51 PolarHBondContact O-N 3.18Å; A41-F51 HydrophobicContact CB-CE2 4.25Å; T49-F51 HydrophobicContact CG2-CD2 4.33Å; T49-F51 HydrophobicContact CG2-CE1 3.95Å; T49-F51 HydrophobicContact CG2-CE2 3.69Å; T49-F51 HydrophobicContact CG2-CZ 3.48Å; T49-F51 VanDerWaalsContact CG2-CZ 3.48Å; F51-Y60 HydrophobicContact CB-CD1 4.19Å; F51-D61 CarbonylContact C-O 3.55Å; F51-D61 WeakPolarHBondContact CA-O 3.26Å; F51-I62 HydrophobicContact CD1-CG1 3.96Å; F51-I62 HydrophobicContact CE1-CG1 3.72Å; F51-L627 HydrophobicContact CE2-CD1 3.75Å; F51-L627 HydrophobicContact CZ-CD1 4.04Å
52K95.1Very high92.4Very high66 Ų6649.8 Ų49.829%0.28727%0.265SS..EExtended strand (participates in β ladder)trans-117.9136.5176.9-176.7170-175.2177.30110E37 L38 N54 Y60 D61 Y63 E115E37-K52 CarbonylContact O-C 3.53Å; E37-K52 WeakPolarHBondContact O-CA 3.26Å; L38-K52 HydrophobicContact CD2-CB 3.61Å; L38-K52 HydrophobicContact CD2-CD 4.06Å; L38-K52 HydrophobicContact CD2-CG 3.72Å; K52-N54 PolarHBondContact O-N 2.98Å; K52-Y60 WeakPolarHBondContact O-CA 3.26Å; K52-D61 PolarHBondContact N-O 2.78Å; K52-D61 PolarHBondContact O-N 2.84Å; K52-Y63 HydrophobicContact CB-CD2 3.84Å; K52-Y63 HydrophobicContact CB-CG 4.04Å; K52-Y63 HydrophobicContact CD-CD2 3.48Å; K52-Y63 VanDerWaalsContact CD-CD2 3.48Å; K52-Y63 HydrophobicContact CD-CE2 3.64Å; K52-Y63 HydrophobicContact CD-CG 4.38Å; K52-Y63 HydrophobicContact CG-CD2 4.31Å; K52-E115 IonicContact NZ-OE1 3.05Å; K52-E115 PolarHBondContact NZ-OE1 3.19Å
53N94Very high92.3Very high21 Ų2150.9 Ų50.911%0.11227%0.27CS..EExtended strand (participates in β ladder)trans-67.3115.5175-166-39.6000109.7E37 K55 Y60E37-N53 PolarHBondContact O-N 2.7Å; N53-K55 PolarHBondContact O-N 3.13Å; N53-Y60 HydrophobicContact CB-CD1 4.28Å; N53-Y60 HydrophobicContact CB-CE1 3.81Å; N53-Y60 HydrophobicContact CB-CE2 4.16Å; N53-Y60 WeakPolarHBondContact ND2-CE2 3.06Å; N53-Y60 PolarHBondContact ND2-OH 3.44Å
54N89.5Confident92.3Very high59 Ų5951.4 Ų51.432%0.31627%0.273SS..EExtended strand (participates in β ladder)trans-76.2108.9171.3-174.3-15.3000109K52 D56 A57 G58 L59 D61K52-N54 PolarHBondContact O-N 2.98Å; N54-D56 PolarHBondContact O-N 2.9Å; N54-D56 VanDerWaalsContact O-N 3.09Å; N54-D56 PolarHBondContact OD1-N 3.45Å; N54-A57 HydrophobicContact CB-CB 4.45Å; N54-A57 PolarHBondContact O-N 3.23Å; N54-G58 WeakPolarHBondContact O-CA 3.4Å; N54-G58 PolarHBondContact O-N 2.81Å; N54-L59 WeakPolarHBondContact CB-O 3.3Å; N54-L59 PolarHBondContact N-O 2.83Å; N54-D61 WeakPolarHBondContact CB-OD2 3.22Å; N54-D61 PolarHBondContact ND2-OD2 3.04Å
55K80.7Confident92.3Very high162 Ų16251 Ų5170%0.70428%0.278SS*.THydrogen-bonded Turntrans-58.4-27.8-173.2-63.5-173178.7-171.50113.3E37 N53E37-K55 WeakPolarHBondContact OE1-CE 3.37Å; E37-K55 IonicContact OE1-NZ 2.7Å; E37-K55 PolarHBondContact OE1-NZ 2.82Å; N53-K55 PolarHBondContact O-N 3.13Å
56D80.3Confident92.4Very high159 Ų15950.6 Ų50.685%0.8527%0.271SS*.THydrogen-bonded Turntrans-81.7-40.7-177-60.3-29.2000111.9N54N54-D56 PolarHBondContact O-N 2.9Å; N54-D56 VanDerWaalsContact O-N 3.09Å; N54-D56 PolarHBondContact OD1-N 3.45Å
57A80.9Confident92.4Very high57 Ų5754.1 Ų54.147%0.47129%0.292SS..THydrogen-bonded Turntrans-93.5-19.4-177.600000113.3N54 L59N54-A57 HydrophobicContact CB-CB 4.45Å; N54-A57 PolarHBondContact O-N 3.23Å; A57-L59 HydrophobicContact CB-CB 4.18Å; A57-L59 HydrophobicContact CB-CD1 4.17Å; A57-L59 HydrophobicContact CB-CG 3.9Å; A57-L59 PolarHBondContact O-N 3.11Å
58G81.6Confident92.4Very high40 Ų4050.3 Ų50.341%0.41228%0.278SS..THydrogen-bonded Turntrans67.210.6-167.800000113.6N54N54-G58 WeakPolarHBondContact O-CA 3.4Å; N54-G58 PolarHBondContact O-N 2.81Å
59L90.3Very high92.4Very high71 Ų7150.3 Ų50.337%0.37228%0.278SS..EExtended strand (participates in β ladder)trans-96.7153.1-176.7-55179.4000111.9Q12 N54 A57Q12-L59 HydrophobicContact CG-CD2 3.69Å; Q12-L59 VanDerWaalsContact NE2-CA 3.25Å; Q12-L59 VanDerWaalsContact NE2-CD2 3.26Å; N54-L59 WeakPolarHBondContact CB-O 3.3Å; N54-L59 PolarHBondContact N-O 2.83Å; A57-L59 HydrophobicContact CB-CB 4.18Å; A57-L59 HydrophobicContact CB-CD1 4.17Å; A57-L59 HydrophobicContact CB-CG 3.9Å; A57-L59 PolarHBondContact O-N 3.11Å
60Y94.7Very high92.3Very high1 Ų155.8 Ų55.80%0.00430%0.302CS..EExtended strand (participates in β ladder)trans-95.1109.8176.1-80.8-98000108.9Q12 K14 F32 G36 L39 F51 K52 N53 H613 L618 L629Q12-Y60 PolarHBondContact OE1-O 3.44Å; K14-Y60 WeakPolarHBondContact CE-O 3.44Å; K14-Y60 PolarHBondContact NZ-O 3Å; F32-Y60 HydrophobicContact CD1-CE1 4.49Å; F32-Y60 AromaticContact CE1-CE1 3.96Å; F32-Y60 HydrophobicContact CE1-CE1 3.96Å; F32-Y60 HydrophobicContact CE1-CE2 4.48Å; F32-Y60 AromaticContact CE1-CZ 3.79Å; G36-Y60 PolarHBondContact O-OH 2.82Å; L39-Y60 HydrophobicContact CB-CD1 3.94Å; L39-Y60 HydrophobicContact CB-CE1 4.05Å; F51-Y60 HydrophobicContact CB-CD1 4.19Å; K52-Y60 WeakPolarHBondContact O-CA 3.26Å; N53-Y60 HydrophobicContact CB-CD1 4.28Å; N53-Y60 HydrophobicContact CB-CE1 3.81Å; N53-Y60 HydrophobicContact CB-CE2 4.16Å; N53-Y60 WeakPolarHBondContact ND2-CE2 3.06Å; N53-Y60 PolarHBondContact ND2-OH 3.44Å; Y60-H613 PolarHBondContact OH-CD2 2.97Å; Y60-H613 PolarHBondContact OH-NE2 3.45Å; Y60-L618 HydrophobicContact CE2-CD2 3.63Å; Y60-L629 HydrophobicContact CD2-CD2 3.45Å; Y60-L629 VanDerWaalsContact CD2-CD2 3.45Å; Y60-L629 HydrophobicContact CE2-CD2 4.21Å; Y60-L629 HydrophobicContact CG-CD2 3.95Å
61D94Very high92.1Very high65 Ų6559.5 Ų59.535%0.34833%0.327SS..EExtended strand (participates in β ladder)trans-101.4153.7179.7-65.7-38.1000110.5F51 K52 N54 Y63F51-D61 CarbonylContact C-O 3.55Å; F51-D61 WeakPolarHBondContact CA-O 3.26Å; K52-D61 PolarHBondContact N-O 2.78Å; K52-D61 PolarHBondContact O-N 2.84Å; N54-D61 WeakPolarHBondContact CB-OD2 3.22Å; N54-D61 PolarHBondContact ND2-OD2 3.04Å; D61-Y63 PolarHBondContact O-N 2.76Å; D61-Y63 VanDerWaalsContact O-N 3.11Å
62I93.9Very high91.9Very high121 Ų12162.8 Ų62.862%0.62134%0.342SS*.EExtended strand (participates in β ladder)trans-60.5120.1179.3-62.5171.7000108.3T49 F51T49-I62 HydrophobicContact CG2-CG2 4.47Å; F51-I62 HydrophobicContact CD1-CG1 3.96Å; F51-I62 HydrophobicContact CE1-CG1 3.72Å
63Y94.2Very high91.7Very high23 Ų2364 Ų649%0.0935%0.348CS..EExtended strand (participates in β ladder)trans-88.7-60.4174.9-178.3-111.4000108.8L38 V50 K52 D61 E115 F168 I170L38-Y63 HydrophobicContact CD2-CD1 4.36Å; L38-Y63 HydrophobicContact CD2-CG 4.4Å; V50-Y63 HydrophobicContact CB-CD1 4.3Å; V50-Y63 HydrophobicContact CG1-CD1 3.89Å; V50-Y63 HydrophobicContact CG1-CG 4.5Å; V50-Y63 WeakPolarHBondContact O-CA 3.44Å; V50-Y63 VanDerWaalsContact O-CB 3.29Å; V50-Y63 WeakPolarHBondContact O-CB 2.9Å; V50-Y63 PolarHBondContact O-N 3.5Å; K52-Y63 HydrophobicContact CB-CD2 3.84Å; K52-Y63 HydrophobicContact CB-CG 4.04Å; K52-Y63 HydrophobicContact CD-CD2 3.48Å; K52-Y63 VanDerWaalsContact CD-CD2 3.48Å; K52-Y63 HydrophobicContact CD-CE2 3.64Å; K52-Y63 HydrophobicContact CD-CG 4.38Å; K52-Y63 HydrophobicContact CG-CD2 4.31Å; D61-Y63 PolarHBondContact O-N 2.76Å; D61-Y63 VanDerWaalsContact O-N 3.11Å; Y63-E115 HydrophobicContact CE2-CG 4.49Å; Y63-E115 WeakPolarHBondContact OH-CG 3.37Å; Y63-E115 PolarHBondContact OH-OE1 3.44Å; Y63-F168 HydrophobicContact CE2-CE1 4.24Å; Y63-F168 HydrophobicContact CE2-CZ 4.17Å; Y63-I170 HydrophobicContact CD1-CD1 3.79Å; Y63-I170 HydrophobicContact CD1-CG2 4.32Å; Y63-I170 HydrophobicContact CD2-CD1 3.28Å; Y63-I170 HydrophobicContact CD2-CG1 4.26Å; Y63-I170 HydrophobicContact CE1-CB 4.49Å; Y63-I170 HydrophobicContact CE1-CD1 3.77Å; Y63-I170 HydrophobicContact CE1-CG1 4.03Å; Y63-I170 HydrophobicContact CE1-CG2 3.71Å; Y63-I170 HydrophobicContact CE2-CD1 3.24Å; Y63-I170 HydrophobicContact CE2-CG1 3.73Å; Y63-I170 HydrophobicContact CG-CD1 3.55Å; Y63-I170 VanDerWaalsContact CZ-CD1 3.49Å; Y63-I170 WeakPolarHBondContact O-CD1 3.39Å
64C95.1Very high91.2Very high14 Ų1464.9 Ų64.910%0.09535%0.352CS..EExtended strand (participates in β ladder)trans-151.7159.117364.70000111.4V50 I170V50-C64 PolarHBondContact N-O 3.15Å; V50-C64 PolarHBondContact O-N 3.18Å; C64-I170 HydrophobicContact CB-CB 4.11Å; C64-I170 HydrophobicContact CB-CD1 4.29Å; C64-I170 HydrophobicContact CB-CG2 3.85Å
65T95.9Very high91.1Very high75 Ų7571 Ų7146%0.4637%0.372SS..EExtended strand (participates in β ladder)trans-131.4135.1169.9-59.20000108.1V48 T49V48-T65 WeakPolarHBondContact O-CA 3.48Å; T49-T65 WeakPolarHBondContact OG1-CG2 3.17Å; T49-T65 PolarHBondContact OG1-OG1 2.95Å
66F96.8Very high91.3Very high21 Ų2171.4 Ų71.49%0.09238%0.381CS..EExtended strand (participates in β ladder)trans-144.4150.8177.359.4-86.5000110.8R47 V48 V50 S68 L100 W111 L113 A172R47-F66 WeakPolarHBondContact CA-O 3.14Å; V48-F66 HydrophobicContact CB-CD2 4.43Å; V48-F66 HydrophobicContact CB-CE1 3.96Å; V48-F66 HydrophobicContact CB-CE2 3.83Å; V48-F66 HydrophobicContact CB-CZ 3.58Å; V48-F66 HydrophobicContact CG1-CE1 3.88Å; V48-F66 HydrophobicContact CG1-CE2 4.39Å; V48-F66 HydrophobicContact CG1-CZ 3.64Å; V48-F66 HydrophobicContact CG2-CE2 4.22Å; V48-F66 HydrophobicContact CG2-CZ 4.26Å; V48-F66 PolarHBondContact N-O 2.92Å; V48-F66 PolarHBondContact O-N 3.43Å; V50-F66 HydrophobicContact CG2-CE1 4.25Å; F66-S68 PolarHBondContact O-N 2.83Å; F66-L100 HydrophobicContact CZ-CD1 4.4Å; F66-L100 HydrophobicContact CZ-CD2 4.47Å; F66-W111 AromaticContact CD2-CD2 3.92Å; F66-W111 HydrophobicContact CD2-CD2 3.92Å; F66-W111 AromaticContact CD2-CE3 3.71Å; F66-W111 HydrophobicContact CD2-CE3 3.71Å; F66-W111 AromaticContact CD2-CH2 4Å; F66-W111 HydrophobicContact CD2-CH2 4Å; F66-W111 HydrophobicContact CD2-CZ2 4.21Å; F66-W111 AromaticContact CD2-CZ3 3.72Å; F66-W111 HydrophobicContact CD2-CZ3 3.72Å; F66-W111 HydrophobicContact CE2-CB 4.43Å; F66-W111 AromaticContact CE2-CD2 3.37Å; F66-W111 HydrophobicContact CE2-CD2 3.37Å; F66-W111 AromaticContact CE2-CE2 3.64Å; F66-W111 AromaticContact CE2-CE3 3.61Å; F66-W111 HydrophobicContact CE2-CE3 3.61Å; F66-W111 AromaticContact CE2-CG 3.71Å; F66-W111 HydrophobicContact CE2-CG 3.71Å; F66-W111 HydrophobicContact CE2-CH2 4.36Å; F66-W111 HydrophobicContact CE2-CZ2 4.19Å; F66-W111 HydrophobicContact CE2-CZ3 4.07Å; F66-W111 AromaticContact CE2-NE1 3.93Å; F66-W111 HydrophobicContact CZ-CB 4.34Å; F66-W111 HydrophobicContact CZ-CD2 4.13Å; F66-W111 HydrophobicContact CZ-CE3 4.39Å; F66-W111 HydrophobicContact CZ-CG 4.06Å; F66-L113 HydrophobicContact CD1-CD2 4.25Å; F66-L113 HydrophobicContact CE1-CD2 3.69Å; F66-L113 HydrophobicContact CZ-CD2 4.22Å; F66-A172 HydrophobicContact CB-CB 3.9Å; F66-A172 HydrophobicContact CD1-CB 3.57Å; F66-A172 HydrophobicContact CD2-CB 4.34Å; F66-A172 HydrophobicContact CE1-CB 4.16Å; F66-A172 HydrophobicContact CG-CB 3.68Å
67T97Very high91.5Very high73 Ų7370.7 Ų70.745%0.44837%0.37SS..EExtended strand (participates in β ladder)trans-76.5115.5170.7-55.20000108.4H69 E70 W111T67-H69 WeakPolarHBondContact CG2-O 3.42Å; T67-E70 HydrophobicContact CG2-CG 3.99Å; T67-W111 WeakPolarHBondContact O-CH2 3.26Å
68S97.5Very high91.9Very high2 Ų272.4 Ų72.41%0.01438%0.379CS..  trans-88.1-48.3-179.5177.50000111.6G46 F66 S102 K109 W111G46-S68 WeakPolarHBondContact O-CA 3.45Å; G46-S68 WeakPolarHBondContact O-CB 3.46Å; G46-S68 PolarHBondContact O-N 3.41Å; F66-S68 PolarHBondContact O-N 2.83Å; S68-S102 WeakPolarHBondContact OG-CB 3.36Å; S68-S102 PolarHBondContact OG-OG 2.76Å; S68-K109 VanDerWaalsContact O-CD 3.24Å; S68-K109 WeakPolarHBondContact O-CD 3.26Å; S68-K109 PolarHBondContact O-NZ 2.94Å; S68-W111 VanDerWaalsContact CA-CZ2 3.45Å; S68-W111 WeakPolarHBondContact O-CZ2 3.25Å; S68-W111 PolarHBondContact OG-NE1 2.67Å
69H96.8Very high92.2Very high1 Ų173.9 Ų73.91%0.00538%0.377CS..  trans-125.6148-178.4-70.3-79.7000109.3G46 T67 E83 I85 S102 T107 K109G46-H69 PolarHBondContact O-N 2.93Å; T67-H69 WeakPolarHBondContact CG2-O 3.42Å; H69-E83 HydrophobicContact CB-CB 4.24Å; H69-E83 WeakPolarHBondContact CB-O 3.46Å; H69-I85 HydrophobicContact CB-CD1 4.29Å; H69-S102 PolarHBondContact NE2-O 3Å; H69-T107 PolarHBondContact CE1-O 2.86Å; H69-T107 PolarHBondContact CE1-OG1 2.9Å; H69-T107 PolarHBondContact ND1-OG1 3.42Å; H69-K109 WeakPolarHBondContact ND1-CE 3.47Å
70E95.3Very high92.2Very high131 Ų13176 Ų7661%0.61239%0.385SS*.  trans-119.9154.6174.2-67.2-173.4163.500107.4T67 E72T67-E70 HydrophobicContact CG2-CG 3.99Å; E70-E72 PolarHBondContact O-N 3.06Å
71P94.1Very high92Very high78 Ų7876.9 Ų76.951%0.50639%0.39SS..  trans-60.3129.2178.6-8.411.9000110.1E83P71-E83 HydrophobicContact CG-CG 4.43Å; P71-E83 WeakPolarHBondContact CG-OE2 3.25Å
72E92Very high92Very high79 Ų7977.5 Ų77.537%0.36939%0.391SS..EExtended strand (participates in β ladder)trans-114.7156.2177-70.9175.7-166.600109.9E70 I81E70-E72 PolarHBondContact O-N 3.06Å; E72-I81 HydrophobicContact CB-CB 4Å; E72-I81 HydrophobicContact CB-CD1 4.25Å; E72-I81 HydrophobicContact CB-CG2 4.48Å; E72-I81 PolarHBondContact N-O 2.83Å; E72-I81 PolarHBondContact O-N 3.02Å
73F90.5Very high92.1Very high91 Ų9174 Ų7440%0.39937%0.372SS..EExtended strand (participates in β ladder)trans-131.6118.6177.8-164.8-94.6000110.9Y75 E80F73-Y75 AromaticContact CD1-CD1 3.49Å; F73-Y75 HydrophobicContact CD1-CD1 3.49Å; F73-Y75 VanDerWaalsContact CD1-CD1 3.49Å; F73-Y75 HydrophobicContact CD1-CD2 4.4Å; F73-Y75 AromaticContact CD1-CE1 3.7Å; F73-Y75 HydrophobicContact CD1-CE1 3.7Å; F73-Y75 AromaticContact CD1-CG 3.87Å; F73-Y75 HydrophobicContact CD1-CG 3.87Å; F73-Y75 AromaticContact CE1-CD1 3.82Å; F73-Y75 HydrophobicContact CE1-CD1 3.82Å; F73-Y75 HydrophobicContact CE1-CE1 4.29Å; F73-Y75 HydrophobicContact CE1-CG 4.37Å; F73-Y75 PolarHBondContact O-N 2.6Å; F73-E80 HydrophobicContact CD2-CB 4.09Å; F73-E80 HydrophobicContact CE2-CB 4.33Å
74D83.7Confident92.2Very high39 Ų3975.9 Ų75.921%0.20938%0.38CS..EExtended strand (participates in β ladder)trans-80.795.6169.1-176.7-20.9000108.4L76 K77 S78 L79D74-L76 PolarHBondContact O-N 2.91Å; D74-L76 WeakPolarHBondContact OD1-CB 3.46Å; D74-L76 PolarHBondContact OD1-N 3.28Å; D74-K77 HydrophobicContact CB-CB 4.37Å; D74-K77 PolarHBondContact O-N 3.21Å; D74-K77 PolarHBondContact OD1-N 3.1Å; D74-K77 VanDerWaalsContact OD2-CD 3.22Å; D74-K77 WeakPolarHBondContact OD2-CD 3.36Å; D74-K77 WeakPolarHBondContact OD2-CG 3.48Å; D74-K77 IonicContact OD2-NZ 2.74Å; D74-S78 VanDerWaalsContact O-CA 3.31Å; D74-S78 WeakPolarHBondContact O-CA 3.3Å; D74-S78 PolarHBondContact O-N 2.82Å; D74-L79 HydrophobicContact CB-CB 4.34Å; D74-L79 PolarHBondContact N-O 2.84Å; D74-L79 PolarHBondContact O-N 3.19Å
75Y88.1Confident92.3Very high189 Ų18975.2 Ų75.274%0.74138%0.376SS*.THydrogen-bonded Turntrans-60.3-31.3179.6-65-78.7000113.3F73F73-Y75 AromaticContact CD1-CD1 3.49Å; F73-Y75 HydrophobicContact CD1-CD1 3.49Å; F73-Y75 VanDerWaalsContact CD1-CD1 3.49Å; F73-Y75 HydrophobicContact CD1-CD2 4.4Å; F73-Y75 AromaticContact CD1-CE1 3.7Å; F73-Y75 HydrophobicContact CD1-CE1 3.7Å; F73-Y75 AromaticContact CD1-CG 3.87Å; F73-Y75 HydrophobicContact CD1-CG 3.87Å; F73-Y75 AromaticContact CE1-CD1 3.82Å; F73-Y75 HydrophobicContact CE1-CD1 3.82Å; F73-Y75 HydrophobicContact CE1-CE1 4.29Å; F73-Y75 HydrophobicContact CE1-CG 4.37Å; F73-Y75 PolarHBondContact O-N 2.6Å
76L85.1Confident92.3Very high170 Ų17072.9 Ų72.989%0.8936%0.361SS*.THydrogen-bonded Turntrans-73.4-37.6-177.6-63.7173.9000111D74D74-L76 PolarHBondContact O-N 2.91Å; D74-L76 WeakPolarHBondContact OD1-CB 3.46Å; D74-L76 PolarHBondContact OD1-N 3.28Å
77K83.1Confident92.2Very high143 Ų14372.8 Ų72.862%0.62236%0.362SS*.THydrogen-bonded Turntrans-92.8-6.7176.7-62.8-176.9-166.7147.70113.6D74 L79D74-K77 HydrophobicContact CB-CB 4.37Å; D74-K77 PolarHBondContact O-N 3.21Å; D74-K77 PolarHBondContact OD1-N 3.1Å; D74-K77 VanDerWaalsContact OD2-CD 3.22Å; D74-K77 WeakPolarHBondContact OD2-CD 3.36Å; D74-K77 WeakPolarHBondContact OD2-CG 3.48Å; D74-K77 IonicContact OD2-NZ 2.74Å; K77-L79 HydrophobicContact CB-CB 4.01Å; K77-L79 PolarHBondContact O-N 3.46Å
78S90Very high92.3Very high94 Ų9469.4 Ų69.466%0.65734%0.342SS*.THydrogen-bonded Turntrans50.943.5-169.2-58.90000111.6D74D74-S78 VanDerWaalsContact O-CA 3.31Å; D74-S78 WeakPolarHBondContact O-CA 3.3Å; D74-S78 PolarHBondContact O-N 2.82Å
79L87.3Confident92.2Very high70 Ų7070 Ų7037%0.36635%0.345SS..EExtended strand (participates in β ladder)trans-115.5120.2-174.6-176.272.8000109.6D74 K77D74-L79 HydrophobicContact CB-CB 4.34Å; D74-L79 PolarHBondContact N-O 2.84Å; D74-L79 PolarHBondContact O-N 3.19Å; K77-L79 HydrophobicContact CB-CB 4.01Å; K77-L79 PolarHBondContact O-N 3.46Å
80E91.3Very high92.2Very high116 Ų11670.9 Ų70.954%0.54235%0.348SS..EExtended strand (participates in β ladder)trans-74.5130.4167.7-173.8173.9-172.800109.4F73F73-E80 HydrophobicContact CD2-CB 4.09Å; F73-E80 HydrophobicContact CE2-CB 4.33Å
81I91.1Very high92.3Very high20 Ų2065.4 Ų65.410%0.10332%0.323CS..EExtended strand (participates in β ladder)trans-102.7107173.9-59.7171.4000105.9E72 K106E72-I81 HydrophobicContact CB-CB 4Å; E72-I81 HydrophobicContact CB-CD1 4.25Å; E72-I81 HydrophobicContact CB-CG2 4.48Å; E72-I81 PolarHBondContact N-O 2.83Å; E72-I81 PolarHBondContact O-N 3.02Å; I81-K106 HydrophobicContact CD1-CB 4.23Å; I81-K106 HydrophobicContact CD1-CG 3.91Å; I81-K106 HydrophobicContact CG1-CG 4Å; I81-K106 HydrophobicContact CG2-CB 4.05Å; I81-K106 HydrophobicContact CG2-CG 3.91Å
82E93.3Very high92.2Very high78 Ų7865.6 Ų65.636%0.36432%0.317SS..  trans-61.2141.3178.2-62.5-177-164.800110.7K84 N104E82-K84 HydrophobicContact CB-CB 4.19Å; E82-K84 PolarHBondContact O-N 2.93Å; E82-N104 PolarHBondContact O-ND2 3.24Å; E82-N104 VanDerWaalsContact O-ND2 3.15Å
83E95.8Very high92.1Very high47 Ų4764.7 Ų64.722%0.2232%0.323CS..  trans-72.8-11.917465.7-88-149.400113.2A45 G46 H69 P71 I85A45-E83 VanDerWaalsContact C-CG 3.44Å; G46-E83 WeakPolarHBondContact CA-O 3.45Å; H69-E83 HydrophobicContact CB-CB 4.24Å; H69-E83 WeakPolarHBondContact CB-O 3.46Å; P71-E83 HydrophobicContact CG-CG 4.43Å; P71-E83 WeakPolarHBondContact CG-OE2 3.25Å; E83-I85 PolarHBondContact O-N 3.08Å
84K96.4Very high91.9Very high62 Ų6267.9 Ų67.927%0.2733%0.334SS..  trans-44126.8-179.1179-170.2170.8-146.10112T28 K44 E82 N86 N104T28-K84 HydrophobicContact CG2-CD 4.3Å; T28-K84 HydrophobicContact CG2-CG 3.98Å; K44-K84 HydrophobicContact CG-CB 4.39Å; K44-K84 HydrophobicContact CG-CG 4.28Å; K44-K84 WeakPolarHBondContact O-CA 3.4Å; E82-K84 HydrophobicContact CB-CB 4.19Å; E82-K84 PolarHBondContact O-N 2.93Å; K84-N86 PolarHBondContact NZ-OD1 3.15Å; K84-N86 PolarHBondContact O-N 3.37Å; K84-N104 WeakPolarHBondContact O-CA 3.43Å; K84-N104 VanDerWaalsContact O-CB 3.29Å; K84-N104 WeakPolarHBondContact O-CB 3.28Å
85I97.1Very high92.2Very high0 Ų068.2 Ų68.20%034%0.339CS..  trans-77.8115.4174.8-46.5-59.3000109.6T28 C29 D43 V48 H69 E83 I88T28-I85 WeakPolarHBondContact CB-O 2.98Å; T28-I85 PolarHBondContact OG1-O 3.06Å; C29-I85 VanDerWaalsContact SG-CG2 3.58Å; D43-I85 PolarHBondContact O-N 3.4Å; D43-I85 VanDerWaalsContact O-N 3.08Å; V48-I85 HydrophobicContact CG2-CD1 4.37Å; V48-I85 HydrophobicContact CG2-CG1 4.32Å; H69-I85 HydrophobicContact CB-CD1 4.29Å; E83-I85 PolarHBondContact O-N 3.08Å; I85-I88 HydrophobicContact CG2-CD1 4.2Å; I85-I88 HydrophobicContact CG2-CG1 3.83Å
86N95.6Very high92.3Very high27 Ų2764.5 Ų64.514%0.14434%0.341CS..  trans-86.3-39.2176.9-71.3-22000112.2K84 A103 D105 I186K84-N86 PolarHBondContact NZ-OD1 3.15Å; K84-N86 PolarHBondContact O-N 3.37Å; N86-A103 PolarHBondContact N-O 2.8Å; N86-D105 PolarHBondContact ND2-OD1 2.87Å; N86-I186 PolarHBondContact ND2-O 2.96Å
87S95.9Very high92.7Very high18 Ų1856.5 Ų56.513%0.12630%0.299CS..EExtended strand (participates in β ladder)trans-148.7144.2-174-173.80000111.1S102 A103S87-S102 WeakPolarHBondContact O-CA 3.48Å; S87-A103 PolarHBondContact N-O 3.3Å; S87-A103 PolarHBondContact O-N 2.93Å
88I97.5Very high93.3Very high3 Ų351.1 Ų51.12%0.01528%0.276CS..EExtended strand (participates in β ladder)trans-125.7136.2170.2-67.2168.8000106.3A40 V48 I85 L100 L101A40-I88 HydrophobicContact CB-CD1 4.16Å; A40-I88 HydrophobicContact CB-CG2 3.9Å; V48-I88 HydrophobicContact CG1-CD1 4.01Å; V48-I88 HydrophobicContact CG2-CD1 4.08Å; I85-I88 HydrophobicContact CG2-CD1 4.2Å; I85-I88 HydrophobicContact CG2-CG1 3.83Å; I88-L100 HydrophobicContact CG2-CD1 4.38Å; I88-L101 CarbonylContact C-O 3.51Å; I88-L101 VanDerWaalsContact CA-O 3.29Å; I88-L101 WeakPolarHBondContact CA-O 3.31Å
89T96.9Very high93.6Very high13 Ų1346.8 Ų46.88%0.0825%0.246CC..EExtended strand (participates in β ladder)trans-137.6128.5174.8-55.10000110E31 L100 L101 V189 V191E31-T89 WeakPolarHBondContact OE1-CA 3.27Å; T89-L100 CarbonylContact O-C 3.55Å; T89-L100 WeakPolarHBondContact O-CA 3.38Å; T89-L101 PolarHBondContact N-O 2.85Å; T89-L101 PolarHBondContact O-N 2.81Å; T89-V189 PolarHBondContact OG1-O 2.83Å; T89-V191 HydrophobicContact CG2-CB 4.47Å; T89-V191 HydrophobicContact CG2-CG2 3.79Å
90W97.2Very high94.1Very high20 Ų2043.5 Ų43.58%0.07623%0.228CC..EExtended strand (participates in β ladder)trans-80.3144.7177.7-6893.9000111.5E31 F32 N33 L38 A40 V50 H98 L100 L113E31-W90 PolarHBondContact O-NE1 3.09Å; F32-W90 VanDerWaalsContact C-CD1 3.48Å; F32-W90 VanDerWaalsContact O-CD1 3.26Å; N33-W90 HydrophobicContact CB-CB 4.22Å; N33-W90 HydrophobicContact CB-CD2 3.62Å; N33-W90 HydrophobicContact CB-CE3 4.07Å; N33-W90 HydrophobicContact CB-CG 3.7Å; N33-W90 HydrophobicContact CB-CZ2 4.43Å; L38-W90 HydrophobicContact CB-CH2 3.96Å; L38-W90 HydrophobicContact CB-CZ2 3.97Å; L38-W90 HydrophobicContact CD1-CH2 3.82Å; L38-W90 HydrophobicContact CD1-CZ3 4.04Å; A40-W90 HydrophobicContact CB-CH2 4.49Å; A40-W90 HydrophobicContact CB-CZ2 3.52Å; V50-W90 HydrophobicContact CG1-CH2 3.92Å; V50-W90 HydrophobicContact CG1-CZ2 4.22Å; V50-W90 HydrophobicContact CG2-CH2 4.36Å; W90-H98 HydrophobicContact CZ3-CB 3.95Å; W90-L100 HydrophobicContact CD2-CB 4.14Å; W90-L100 HydrophobicContact CE3-CB 3.85Å; W90-L100 HydrophobicContact CE3-CD2 4.27Å; W90-L100 HydrophobicContact CH2-CD2 3.76Å; W90-L100 HydrophobicContact CZ2-CD2 4.16Å; W90-L100 HydrophobicContact CZ3-CB 4.19Å; W90-L100 HydrophobicContact CZ3-CD2 3.81Å; W90-L113 HydrophobicContact CH2-CD1 4.11Å; W90-L113 HydrophobicContact CZ3-CD1 4.21Å
91L96.3Very high94.4Very high16 Ų1638 Ų388%0.08420%0.203CC..PPolyproline II helixtrans-90.7153.4164.8-8168.2000109.2A93 H99 L101 L110 V191 L211L91-A93 PolarHBondContact O-N 2.86Å; L91-H99 HydrophobicContact CB-CB 4.02Å; L91-H99 HydrophobicContact CD2-CB 4.12Å; L91-H99 PolarHBondContact N-O 3.2Å; L91-L101 HydrophobicContact CD1-CD1 4.04Å; L91-L101 HydrophobicContact CD1-CG 3.82Å; L91-L110 HydrophobicContact CD1-CD1 4.05Å; L91-L110 HydrophobicContact CD2-CD1 4Å; L91-V191 HydrophobicContact CD1-CG2 3.96Å; L91-V191 HydrophobicContact CG-CG2 4.28Å; L91-L211 HydrophobicContact CD2-CD1 3.66Å; L91-L211 HydrophobicContact CD2-CD2 3.92Å; L91-L211 HydrophobicContact CD2-CG 4.45Å
92Q92.6Very high94.8Very high83 Ų8337.1 Ų37.139%0.38820%0.198SC..PPolyproline II helixtrans-60.3135.3174-178.5159.749.900110.6E34 Y94E34-Q92 PolarHBondContact OE1-NE2 2.96Å; E34-Q92 WeakPolarHBondContact OE2-CG 3.46Å; E34-Q92 PolarHBondContact OE2-NE2 3.14Å; Q92-Y94 WeakPolarHBondContact O-CD1 3.32Å; Q92-Y94 PolarHBondContact O-N 2.86Å
93A88.4Confident95Very high60 Ų6033.4 Ų33.450%0.49618%0.181SC..  trans-75.9107.2-178.600000110.7L91L91-A93 PolarHBondContact O-N 2.86Å
94Y87Confident95Very high157 Ų15731.2 Ų31.262%0.61617%0.171SC*.  trans-103.9-9.3173.461.9-93.6000113.5Q92 H99 R175Q92-Y94 WeakPolarHBondContact O-CD1 3.32Å; Q92-Y94 PolarHBondContact O-N 2.86Å; Y94-H99 AromaticContact CE1-ND1 3.96Å; Y94-H99 AromaticContact CZ-CE1 3.76Å; Y94-H99 PolarHBondContact OH-CE1 3.35Å; Y94-H99 VanDerWaalsContact OH-CE1 3.29Å; Y94-R175 PolarHBondContact OH-NH1 3.1Å
95S89.4Confident94.9Very high46 Ų4629 Ų2932%0.32216%0.162SC..SBendtrans-136.7177.3-178.881.60000110.7A97S95-A97 PolarHBondContact O-N 3.28Å; S95-A97 PolarHBondContact OG-N 3.05Å; S95-A97 PolarHBondContact OG-O 2.76Å; S95-A97 VanDerWaalsContact OG-O 3.11Å
96S90.8Very high94.8Very high112 Ų11230.5 Ų30.578%0.78317%0.168SC*.SBendtrans-67.3-16.7171.157.90000113.6
97A93.8Very high94.8Very high1 Ų129.4 Ų29.41%0.00816%0.163CC..SBendtrans-90.3140172.900000110.5S95 H99 R112 L113S95-A97 PolarHBondContact O-N 3.28Å; S95-A97 PolarHBondContact OG-N 3.05Å; S95-A97 PolarHBondContact OG-O 2.76Å; S95-A97 VanDerWaalsContact OG-O 3.11Å; A97-H99 PolarHBondContact O-ND1 3.4Å; A97-R112 HydrophobicContact CB-CG 3.9Å; A97-L113 CarbonylContact C-O 3.58Å; A97-L113 VanDerWaalsContact CA-O 3.28Å; A97-L113 WeakPolarHBondContact CA-O 3.18Å; A97-L113 WeakPolarHBondContact CB-O 3.46Å
98H95.5Very high94.8Very high30 Ų3028.6 Ų28.614%0.13916%0.157CC..EExtended strand (participates in β ladder)trans-93146.1175-57.1-71.8000110.3L38 W90 R112 L113L38-H98 HydrophobicContact CD1-CB 4.15Å; L38-H98 VanDerWaalsContact CD1-CD2 3.49Å; L38-H98 WeakPolarHBondContact CD1-CD2 3.28Å; W90-H98 HydrophobicContact CZ3-CB 3.95Å; H98-R112 WeakPolarHBondContact O-CA 3.27Å; H98-L113 HydrophobicContact CB-CB 4.37Å; H98-L113 PolarHBondContact N-O 2.94Å; H98-L113 PolarHBondContact O-N 2.54Å
99H96.8Very high94.8Very high4 Ų430 Ų302%0.01916%0.163CC..EExtended strand (participates in β ladder)trans-126.5137.6-179.4-63.288.2000110L91 Y94 A97 L110 W111 R175L91-H99 HydrophobicContact CB-CB 4.02Å; L91-H99 HydrophobicContact CD2-CB 4.12Å; L91-H99 PolarHBondContact N-O 3.2Å; Y94-H99 AromaticContact CE1-ND1 3.96Å; Y94-H99 AromaticContact CZ-CE1 3.76Å; Y94-H99 PolarHBondContact OH-CE1 3.35Å; Y94-H99 VanDerWaalsContact OH-CE1 3.29Å; A97-H99 PolarHBondContact O-ND1 3.4Å; H99-L110 HydrophobicContact CB-CD1 4.3Å; H99-W111 VanDerWaalsContact CA-O 3.27Å; H99-W111 WeakPolarHBondContact CA-O 3.28Å; H99-R175 PolarHBondContact NE2-NH1 3.14Å
100L97.4Very high94.9Very high0 Ų029.6 Ų29.60%016%0.16CC..EExtended strand (participates in β ladder)trans-140.6148.5175.265.585.4000110.4V50 F66 I88 T89 W90 W111 L113V50-L100 HydrophobicContact CG2-CD2 4.41Å; F66-L100 HydrophobicContact CZ-CD1 4.4Å; F66-L100 HydrophobicContact CZ-CD2 4.47Å; I88-L100 HydrophobicContact CG2-CD1 4.38Å; T89-L100 CarbonylContact O-C 3.55Å; T89-L100 WeakPolarHBondContact O-CA 3.38Å; W90-L100 HydrophobicContact CD2-CB 4.14Å; W90-L100 HydrophobicContact CE3-CB 3.85Å; W90-L100 HydrophobicContact CE3-CD2 4.27Å; W90-L100 HydrophobicContact CH2-CD2 3.76Å; W90-L100 HydrophobicContact CZ2-CD2 4.16Å; W90-L100 HydrophobicContact CZ3-CB 4.19Å; W90-L100 HydrophobicContact CZ3-CD2 3.81Å; L100-W111 HydrophobicContact CD1-CB 3.98Å; L100-W111 HydrophobicContact CD1-CG 4.22Å; L100-W111 HydrophobicContact CG-CB 4.13Å; L100-W111 PolarHBondContact N-O 2.97Å; L100-W111 PolarHBondContact O-N 3.23Å; L100-L113 HydrophobicContact CD2-CD1 4Å
101L98.1Very high94.9Very high2 Ų229.4 Ų29.41%0.0116%0.16CC..EExtended strand (participates in β ladder)trans-94.1141.6166.3-68.1165.8000108.7I88 T89 L91 I108 K109 L110 F178 V189 V191 F198 L211I88-L101 CarbonylContact C-O 3.51Å; I88-L101 VanDerWaalsContact CA-O 3.29Å; I88-L101 WeakPolarHBondContact CA-O 3.31Å; T89-L101 PolarHBondContact N-O 2.85Å; T89-L101 PolarHBondContact O-N 2.81Å; L91-L101 HydrophobicContact CD1-CD1 4.04Å; L91-L101 HydrophobicContact CD1-CG 3.82Å; L101-I108 HydrophobicContact CB-CG2 4.26Å; L101-I108 HydrophobicContact CD2-CG2 3.96Å; L101-K109 WeakPolarHBondContact CA-O 3.45Å; L101-L110 HydrophobicContact CD2-CB 3.84Å; L101-L110 HydrophobicContact CD2-CD1 3.95Å; L101-L110 HydrophobicContact CD2-CG 4.48Å; L101-L110 HydrophobicContact CG-CD1 4.32Å; L101-F178 HydrophobicContact CD2-CE2 4.04Å; L101-V189 HydrophobicContact CB-CG1 4.36Å; L101-V189 HydrophobicContact CD1-CG1 3.96Å; L101-V191 HydrophobicContact CD1-CG2 3.87Å; L101-F198 HydrophobicContact CD1-CB 4.15Å; L101-F198 HydrophobicContact CD1-CD1 4.09Å; L101-F198 HydrophobicContact CD1-CD2 3.94Å; L101-F198 HydrophobicContact CD1-CE1 4.47Å; L101-F198 HydrophobicContact CD1-CE2 4.36Å; L101-F198 HydrophobicContact CD1-CG 3.79Å; L101-F198 HydrophobicContact CD2-CE1 4.47Å; L101-F198 HydrophobicContact CD2-CZ 4.47Å; L101-L211 HydrophobicContact CD1-CD2 4.4Å
102S98Very high94.9Very high1 Ų133.8 Ų33.81%0.00718%0.175CC..EExtended strand (participates in β ladder)trans-132.7132.4175.357.80000108.7S68 H69 S87 I108 K109 W111S68-S102 WeakPolarHBondContact OG-CB 3.36Å; S68-S102 PolarHBondContact OG-OG 2.76Å; H69-S102 PolarHBondContact NE2-O 3Å; S87-S102 WeakPolarHBondContact O-CA 3.48Å; S102-I108 CarbonylContact O-C 3.44Å; S102-I108 VanDerWaalsContact O-CA 3.31Å; S102-I108 WeakPolarHBondContact O-CA 3.27Å; S102-K109 PolarHBondContact N-O 3.29Å; S102-K109 PolarHBondContact O-N 3.4Å; S102-K109 PolarHBondContact OG-O 3.49Å; S102-W111 PolarHBondContact OG-NE1 2.95Å
103A97.7Very high95.1Very high0 Ų029.9 Ų29.90%016%0.157CC..EExtended strand (participates in β ladder)trans-125.4135.3-176.800000111.3N86 S87 T107 I108 I186 V189N86-A103 PolarHBondContact N-O 2.8Å; S87-A103 PolarHBondContact N-O 3.3Å; S87-A103 PolarHBondContact O-N 2.93Å; A103-T107 WeakPolarHBondContact CA-O 3.36Å; A103-I108 HydrophobicContact CB-CG1 3.94Å; A103-I186 HydrophobicContact CB-CG2 4.29Å; A103-V189 HydrophobicContact CB-CG2 3.78Å
104N96.3Very high95.4Very high0 Ų028.2 Ų28.20%014%0.142CC..  trans-99.9-160.115973.4-8000109.2E82 K84 K106 T107E82-N104 PolarHBondContact O-ND2 3.24Å; E82-N104 VanDerWaalsContact O-ND2 3.15Å; K84-N104 WeakPolarHBondContact O-CA 3.43Å; K84-N104 VanDerWaalsContact O-CB 3.29Å; K84-N104 WeakPolarHBondContact O-CB 3.28Å; N104-K106 PolarHBondContact O-N 3.41Å; N104-K106 PolarHBondContact OD1-N 3.32Å; N104-K106 VanDerWaalsContact OD1-N 3.12Å; N104-T107 PolarHBondContact N-O 2.86Å; N104-T107 VanDerWaalsContact N-O 3.07Å; N104-T107 WeakPolarHBondContact OD1-CA 3.47Å; N104-T107 PolarHBondContact OD1-N 3.04Å; N104-T107 PolarHBondContact OD1-O 2.98Å; N104-T107 VanDerWaalsContact OD1-O 3.09Å; N104-T107 PolarHBondContact OD1-OG1 3Å
105D94.9Very high95.6Very high17 Ų1723.9 Ų23.99%0.09113%0.127CC..SBendtrans-65-21.8-177.6-83.7-2.4000114.8N86 H185 I186N86-D105 PolarHBondContact ND2-OD1 2.87Å; D105-H185 WeakPolarHBondContact O-CA 3.43Å; D105-H185 IonicContact OD1-ND1 3.89Å; D105-H185 IonicContact OD2-CE1 3.36Å; D105-H185 PolarHBondContact OD2-CE1 2.87Å; D105-H185 IonicContact OD2-CG 2.96Å; D105-H185 IonicContact OD2-ND1 2.75Å; D105-H185 PolarHBondContact OD2-ND1 2.94Å; D105-I186 PolarHBondContact O-N 3.13Å
106K94Very high95.5Very high30 Ų3027.3 Ų27.313%0.1313%0.133CC..SBendtrans-135.3-21.1-169.5-63.4-62.7175.1-163.50115.6I81 N104 A183 Y184I81-K106 HydrophobicContact CD1-CB 4.23Å; I81-K106 HydrophobicContact CD1-CG 3.91Å; I81-K106 HydrophobicContact CG1-CG 4Å; I81-K106 HydrophobicContact CG2-CB 4.05Å; I81-K106 HydrophobicContact CG2-CG 3.91Å; N104-K106 PolarHBondContact O-N 3.41Å; N104-K106 PolarHBondContact OD1-N 3.32Å; N104-K106 VanDerWaalsContact OD1-N 3.12Å; K106-A183 VanDerWaalsContact NZ-C 3.26Å; K106-A183 PolarHBondContact NZ-O 2.73Å; K106-Y184 PolarHBondContact NZ-O 2.97Å
107T95.2Very high95.3Very high4 Ų424.9 Ų24.93%0.02511%0.111CC..  trans-132.7144.4-170.570.50000110.5H69 A103 N104 F178 A179H69-T107 PolarHBondContact CE1-O 2.86Å; H69-T107 PolarHBondContact CE1-OG1 2.9Å; H69-T107 PolarHBondContact ND1-OG1 3.42Å; A103-T107 WeakPolarHBondContact CA-O 3.36Å; N104-T107 PolarHBondContact N-O 2.86Å; N104-T107 VanDerWaalsContact N-O 3.07Å; N104-T107 WeakPolarHBondContact OD1-CA 3.47Å; N104-T107 PolarHBondContact OD1-N 3.04Å; N104-T107 PolarHBondContact OD1-O 2.98Å; N104-T107 VanDerWaalsContact OD1-O 3.09Å; N104-T107 PolarHBondContact OD1-OG1 3Å; T107-F178 WeakPolarHBondContact CA-O 3.47Å; T107-A179 HydrophobicContact CG2-CB 3.94Å
108I97.7Very high95Very high1 Ų131.5 Ų31.51%0.00514%0.137CC..EExtended strand (participates in β ladder)trans-121.3132176.8-52.1167.2000107L101 S102 A103 S177 F178 I186 V189 F198L101-I108 HydrophobicContact CB-CG2 4.26Å; L101-I108 HydrophobicContact CD2-CG2 3.96Å; S102-I108 CarbonylContact O-C 3.44Å; S102-I108 VanDerWaalsContact O-CA 3.31Å; S102-I108 WeakPolarHBondContact O-CA 3.27Å; A103-I108 HydrophobicContact CB-CG1 3.94Å; I108-S177 CarbonylContact O-C 3.51Å; I108-S177 WeakPolarHBondContact O-CA 3.44Å; I108-F178 HydrophobicContact CB-CB 4.2Å; I108-F178 HydrophobicContact CB-CD2 4.27Å; I108-F178 HydrophobicContact CG2-CD2 4.31Å; I108-F178 PolarHBondContact N-O 3.25Å; I108-F178 WeakPolarHBondContact O-CD2 3.3Å; I108-F178 PolarHBondContact O-N 2.97Å; I108-I186 HydrophobicContact CD1-CD1 4.17Å; I108-I186 HydrophobicContact CG1-CD1 3.87Å; I108-V189 HydrophobicContact CD1-CG2 3.96Å; I108-V189 HydrophobicContact CG1-CG2 4.34Å; I108-F198 HydrophobicContact CD1-CE2 3.92Å; I108-F198 HydrophobicContact CG2-CE2 4.3Å
109K97.7Very high94.6Very high34 Ų3432.4 Ų32.415%0.14814%0.141CC..EExtended strand (participates in β ladder)trans-120130.6178.5-67.7176.3-171.3175.70110.3S68 H69 L101 S102 W111 R176S68-K109 VanDerWaalsContact O-CD 3.24Å; S68-K109 WeakPolarHBondContact O-CD 3.26Å; S68-K109 PolarHBondContact O-NZ 2.94Å; H69-K109 WeakPolarHBondContact ND1-CE 3.47Å; L101-K109 WeakPolarHBondContact CA-O 3.45Å; S102-K109 PolarHBondContact N-O 3.29Å; S102-K109 PolarHBondContact O-N 3.4Å; S102-K109 PolarHBondContact OG-O 3.49Å; K109-W111 HydrophobicContact CD-CZ2 4.11Å; K109-R176 CarbonylContact C-O 3.57Å; K109-R176 WeakPolarHBondContact CA-O 3.23Å
110L97.7Very high94.2Very high4 Ų433.7 Ų33.72%0.02115%0.153CC..EExtended strand (participates in β ladder)trans-88.9115.8170.6176.363.7000108.9L91 H99 L101 R175 R176 F178L91-L110 HydrophobicContact CD1-CD1 4.05Å; L91-L110 HydrophobicContact CD2-CD1 4Å; H99-L110 HydrophobicContact CB-CD1 4.3Å; L101-L110 HydrophobicContact CD2-CB 3.84Å; L101-L110 HydrophobicContact CD2-CD1 3.95Å; L101-L110 HydrophobicContact CD2-CG 4.48Å; L101-L110 HydrophobicContact CG-CD1 4.32Å; L110-R175 HydrophobicContact CD2-CB 4.32Å; L110-R175 HydrophobicContact CG-CB 4.31Å; L110-R175 PolarHBondContact O-N 2.92Å; L110-R176 HydrophobicContact CB-CB 4.24Å; L110-R176 PolarHBondContact N-O 2.91Å; L110-R176 PolarHBondContact O-N 2.84Å; L110-F178 HydrophobicContact CB-CE2 4.04Å
111W97.9Very high93.6Very high16 Ų1635.8 Ų35.86%0.06116%0.161CC..EExtended strand (participates in β ladder)trans-101.1144.5178.9-68.490.9000111.3F66 T67 S68 H99 L100 S102 K109 A172 R173 P174F66-W111 AromaticContact CD2-CD2 3.92Å; F66-W111 HydrophobicContact CD2-CD2 3.92Å; F66-W111 AromaticContact CD2-CE3 3.71Å; F66-W111 HydrophobicContact CD2-CE3 3.71Å; F66-W111 AromaticContact CD2-CH2 4Å; F66-W111 HydrophobicContact CD2-CH2 4Å; F66-W111 HydrophobicContact CD2-CZ2 4.21Å; F66-W111 AromaticContact CD2-CZ3 3.72Å; F66-W111 HydrophobicContact CD2-CZ3 3.72Å; F66-W111 HydrophobicContact CE2-CB 4.43Å; F66-W111 AromaticContact CE2-CD2 3.37Å; F66-W111 HydrophobicContact CE2-CD2 3.37Å; F66-W111 AromaticContact CE2-CE2 3.64Å; F66-W111 AromaticContact CE2-CE3 3.61Å; F66-W111 HydrophobicContact CE2-CE3 3.61Å; F66-W111 AromaticContact CE2-CG 3.71Å; F66-W111 HydrophobicContact CE2-CG 3.71Å; F66-W111 HydrophobicContact CE2-CH2 4.36Å; F66-W111 HydrophobicContact CE2-CZ2 4.19Å; F66-W111 HydrophobicContact CE2-CZ3 4.07Å; F66-W111 AromaticContact CE2-NE1 3.93Å; F66-W111 HydrophobicContact CZ-CB 4.34Å; F66-W111 HydrophobicContact CZ-CD2 4.13Å; F66-W111 HydrophobicContact CZ-CE3 4.39Å; F66-W111 HydrophobicContact CZ-CG 4.06Å; T67-W111 WeakPolarHBondContact O-CH2 3.26Å; S68-W111 VanDerWaalsContact CA-CZ2 3.45Å; S68-W111 WeakPolarHBondContact O-CZ2 3.25Å; S68-W111 PolarHBondContact OG-NE1 2.67Å; H99-W111 VanDerWaalsContact CA-O 3.27Å; H99-W111 WeakPolarHBondContact CA-O 3.28Å; L100-W111 HydrophobicContact CD1-CB 3.98Å; L100-W111 HydrophobicContact CD1-CG 4.22Å; L100-W111 HydrophobicContact CG-CB 4.13Å; L100-W111 PolarHBondContact N-O 2.97Å; L100-W111 PolarHBondContact O-N 3.23Å; S102-W111 PolarHBondContact OG-NE1 2.95Å; K109-W111 HydrophobicContact CD-CZ2 4.11Å; W111-A172 HydrophobicContact CE3-CB 4.42Å; W111-R173 VanDerWaalsContact CE3-C 3.48Å; W111-P174 HydrophobicContact CD2-CB 4.32Å; W111-P174 HydrophobicContact CE3-CB 4.13Å; W111-P174 HydrophobicContact CH2-CB 3.81Å; W111-P174 HydrophobicContact CH2-CG 3.96Å; W111-P174 HydrophobicContact CZ2-CB 3.98Å; W111-P174 HydrophobicContact CZ3-CB 3.91Å; W111-P174 VanDerWaalsContact CZ3-CD 3.43Å; W111-P174 HydrophobicContact CZ3-CG 4Å
112R96.5Very high93Very high108 Ų10837 Ų3741%0.40817%0.167SC..EExtended strand (participates in β ladder)trans-115.2124.6168.4179.1179.6-179.8-175.52.1109.4A97 H98 A172 R173 R175A97-R112 HydrophobicContact CB-CG 3.9Å; H98-R112 WeakPolarHBondContact O-CA 3.27Å; R112-A172 WeakPolarHBondContact O-CA 3.38Å; R112-R173 PolarHBondContact N-O 3.05Å; R112-R173 PolarHBondContact O-N 2.8Å; R112-R175 HydrophobicContact CB-CG 3.69Å
113L96.5Very high92.4Very high0 Ų040 Ų400%018%0.18CC..EExtended strand (participates in β ladder)trans-106113.8175.1-49.2-178.8000108.2V50 F66 W90 A97 H98 L100 E171 A172V50-L113 HydrophobicContact CG2-CD1 3.9Å; F66-L113 HydrophobicContact CD1-CD2 4.25Å; F66-L113 HydrophobicContact CE1-CD2 3.69Å; F66-L113 HydrophobicContact CZ-CD2 4.22Å; W90-L113 HydrophobicContact CH2-CD1 4.11Å; W90-L113 HydrophobicContact CZ3-CD1 4.21Å; A97-L113 CarbonylContact C-O 3.58Å; A97-L113 VanDerWaalsContact CA-O 3.28Å; A97-L113 WeakPolarHBondContact CA-O 3.18Å; A97-L113 WeakPolarHBondContact CB-O 3.46Å; H98-L113 HydrophobicContact CB-CB 4.37Å; H98-L113 PolarHBondContact N-O 2.94Å; H98-L113 PolarHBondContact O-N 2.54Å; L100-L113 HydrophobicContact CD2-CD1 4Å; L113-E171 WeakPolarHBondContact CA-O 3.47Å; L113-A172 HydrophobicContact CD2-CB 3.49Å; L113-A172 VanDerWaalsContact CD2-CB 3.49Å
114S93.9Very high91.6Very high26 Ų2642 Ų4218%0.18219%0.191CC..EExtended strand (participates in β ladder)trans-122.3133.118050.10000112.1R116 E171S114-R116 PolarHBondContact O-N 2.77Å; S114-E171 PolarHBondContact N-O 3.24Å; S114-E171 PolarHBondContact O-N 3.38Å
115E92.2Very high90.7Very high66 Ų6648.2 Ų48.231%0.30822%0.223SC..EExtended strand (participates in β ladder)trans-75.6120171.6-63-172.7170.700110.1K52 Y63 F168K52-E115 IonicContact NZ-OE1 3.05Å; K52-E115 PolarHBondContact NZ-OE1 3.19Å; Y63-E115 HydrophobicContact CE2-CG 4.49Å; Y63-E115 WeakPolarHBondContact OH-CG 3.37Å; Y63-E115 PolarHBondContact OH-OE1 3.44Å; E115-F168 HydrophobicContact CB-CE2 3.77Å; E115-F168 HydrophobicContact CB-CZ 4.08Å; E115-F168 VanDerWaalsContact CD-CZ 3.44Å; E115-F168 HydrophobicContact CG-CE2 3.76Å; E115-F168 HydrophobicContact CG-CZ 3.57Å
116R87.5Confident89.4Confident118 Ų11855 Ų5545%0.44525%0.247SC..EExtended strand (participates in β ladder)trans-99.9101.6175.9-176.5178.6179.9174.80109.8S114 Y118 T169S114-R116 PolarHBondContact O-N 2.77Å; R116-Y118 PolarHBondContact NE-O 2.85Å; R116-T169 PolarHBondContact N-O 3.42Å
117N85.6Confident87.9Confident61 Ų6157.2 Ų57.233%0.32626%0.26SS..EExtended strand (participates in β ladder)trans-96-7.2-179.2-71.5-44.3000114.2K164 S165 F168N117-K164 WeakPolarHBondContact O-CA 3.34Å; N117-S165 PolarHBondContact O-N 2.88Å; N117-F168 WeakPolarHBondContact OD1-CD2 3.36Å
118Y87.2Confident86.3Confident140 Ų14059.6 Ų59.655%0.54927%0.273SS..EExtended strand (participates in β ladder)trans-128.7139.2-174.9-62.4-86.7000111.3R116 F162 R163R116-Y118 PolarHBondContact NE-O 2.85Å; Y118-F162 HydrophobicContact CD1-CB 4.42Å; Y118-R163 VanDerWaalsContact CA-O 3.28Å; Y118-R163 WeakPolarHBondContact CA-O 3.34Å
119E86.9Confident84.4Confident48 Ų4865 Ų6522%0.22430%0.298CS..EExtended strand (participates in β ladder)trans-114.7142.6171.164.4178-164.800109.9F162 R163E119-F162 WeakPolarHBondContact O-CA 3.18Å; E119-R163 HydrophobicContact CG-CG 3.8Å; E119-R163 PolarHBondContact N-O 3.34Å; E119-R163 PolarHBondContact O-N 3.04Å; E119-R163 IonicContact OE1-CZ 3.19Å; E119-R163 VanDerWaalsContact OE1-CZ 3.27Å; E119-R163 IonicContact OE1-NE 2.68Å; E119-R163 PolarHBondContact OE1-NE 2.86Å; E119-R163 IonicContact OE1-NH2 3.24Å; E119-R163 PolarHBondContact OE1-NH2 3.12Å
120A88.5Confident82.2Confident32 Ų3271.8 Ų71.826%0.26434%0.336SS..EExtended strand (participates in β ladder)trans-79.4136.2172.700000108.8F123 K161 F162A120-F123 HydrophobicContact CB-CE2 4.12Å; A120-F123 HydrophobicContact CB-CZ 3.66Å; A120-F123 WeakPolarHBondContact O-CE2 3.1Å; A120-K161 CarbonylContact C-O 3.57Å; A120-K161 VanDerWaalsContact CA-O 3.29Å; A120-K161 WeakPolarHBondContact CA-O 3.37Å; A120-F162 HydrophobicContact CB-CD1 4.22Å; A120-F162 HydrophobicContact CB-CE1 3.85Å; A120-F162 HydrophobicContact CB-CZ 4.42Å
121Y85.4Confident80Confident43 Ų4373.9 Ų73.917%0.16935%0.354CS..EExtended strand (participates in β ladder)trans-135.2-177.5173.874.7-75.8000108.9P160 K161 R163Y121-P160 CarbonylContact O-C 3.58Å; Y121-P160 WeakPolarHBondContact O-CA 3.48Å; Y121-K161 HydrophobicContact CD1-CB 3.97Å; Y121-K161 WeakPolarHBondContact CD1-O 3.34Å; Y121-K161 HydrophobicContact CE1-CB 3.31Å; Y121-K161 WeakPolarHBondContact CE1-O 3.49Å; Y121-K161 HydrophobicContact CE2-CB 4.26Å; Y121-K161 VanDerWaalsContact CZ-CB 3.48Å; Y121-K161 PolarHBondContact N-O 2.95Å; Y121-K161 PolarHBondContact O-N 2.87Å; Y121-K161 WeakPolarHBondContact OH-CD 3.49Å; Y121-R163 HydrophobicContact CD1-CB 3.81Å; Y121-R163 HydrophobicContact CD1-CG 3.64Å; Y121-R163 HydrophobicContact CE1-CB 3.66Å; Y121-R163 HydrophobicContact CE1-CG 4.03Å; Y121-R163 HydrophobicContact CG-CG 4.29Å
122N85.8Confident77.8Confident27 Ų2776.9 Ų76.914%0.14438%0.377CS..  trans7334.8174.8-163.344.1000112.9D128 R158 I159 K161N122-D128 PolarHBondContact N-OD2 2.82Å; N122-R158 VanDerWaalsContact OD1-CD 3.27Å; N122-R158 WeakPolarHBondContact OD1-CD 3.49Å; N122-I159 PolarHBondContact ND2-O 2.96Å; N122-K161 HydrophobicContact CB-CB 4.46Å
123F84.3Confident75.6Confident66 Ų6673.9 Ų73.929%0.28937%0.369SS..  trans-71.5152.9177-65.4-80.4000111.8A120 I125 R126 D128 R158 P160A120-F123 HydrophobicContact CB-CE2 4.12Å; A120-F123 HydrophobicContact CB-CZ 3.66Å; A120-F123 WeakPolarHBondContact O-CE2 3.1Å; F123-I125 PolarHBondContact O-N 2.89Å; F123-R126 HydrophobicContact CB-CB 4.24Å; F123-R126 HydrophobicContact CB-CG 4.44Å; F123-D128 WeakPolarHBondContact CD2-OD2 3.47Å; F123-D128 PolarHBondContact N-OD2 3.09Å; F123-R158 PolarHBondContact O-NH2 2.96Å; F123-P160 HydrophobicContact CD1-CB 4.42Å; F123-P160 HydrophobicContact CD1-CG 3.96Å; F123-P160 HydrophobicContact CE1-CB 4.16Å; F123-P160 HydrophobicContact CE1-CG 3.97Å
124N81.9Confident73.5Confident42 Ų4277.1 Ų77.123%0.22538%0.381CS..SBendtrans-72.7-16.9176.4-68.9-50.3000113.7W134 R158N124-W134 WeakPolarHBondContact O-CH2 3.26Å; N124-W134 WeakPolarHBondContact O-CZ2 3.41Å; N124-R158 PolarHBondContact ND2-O 2.9Å; N124-R158 WeakPolarHBondContact OD1-CA 3.42Å; N124-R158 WeakPolarHBondContact OD1-CB 3.39Å; N124-R158 PolarHBondContact OD1-N 2.82Å; N124-R158 PolarHBondContact OD1-O 2.81Å
125I77Confident71.4Confident130 Ų13081.7 Ų81.767%0.66740%0.404SS*.SBendtrans-110.4-11.1-170.3-53.1171.5000111.2F123 P149F123-I125 PolarHBondContact O-N 2.89Å; I125-P149 HydrophobicContact CG2-CG 4Å
126R68.3Low69.5Low160 Ų16085 Ų8560%0.60442%0.42SS*.SBendtrans-119.2136.3-178.6-60.3-178.1178.6178.3-0.8109.8F123 D128 R158F123-R126 HydrophobicContact CB-CB 4.24Å; F123-R126 HydrophobicContact CB-CG 4.44Å; R126-D128 VanDerWaalsContact C-N 3.25Å; R126-D128 WeakPolarHBondContact CB-OD1 3.47Å; R126-D128 PolarHBondContact O-N 3.35Å; R126-D128 VanDerWaalsContact O-N 3.11Å; R126-R158 PolarHBondContact O-NH2 2.83Å
127D62.2Low67.8Low75 Ų7583.1 Ų83.140%0.40142%0.424SS..  trans-84.174.2170.4-69.4-18.3000108.6E129 W134D127-E129 PolarHBondContact O-N 3.3Å; D127-W134 PolarHBondContact OD1-NE1 3.19Å; D127-W134 PolarHBondContact OD2-NE1 2.76Å
128D61.3Low66.2Low54 Ų5486.8 Ų86.829%0.28945%0.449SS..SBendtrans-72.5-16-178.8-62.6-32.2000112.5N122 F123 R126N122-D128 PolarHBondContact N-OD2 2.82Å; F123-D128 WeakPolarHBondContact CD2-OD2 3.47Å; F123-D128 PolarHBondContact N-OD2 3.09Å; R126-D128 VanDerWaalsContact C-N 3.25Å; R126-D128 WeakPolarHBondContact CB-OD1 3.47Å; R126-D128 PolarHBondContact O-N 3.35Å; R126-D128 VanDerWaalsContact O-N 3.11Å
129E57.8Low64.6Low114 Ų11487.5 Ų87.553%0.53346%0.462SS..SBendtrans-153.782.4-176.7-66.5-171.9167.800111.6D127 A131 R163D127-E129 PolarHBondContact O-N 3.3Å; E129-A131 WeakPolarHBondContact O-CA 3.48Å; E129-A131 VanDerWaalsContact O-CB 3.27Å; E129-A131 WeakPolarHBondContact O-CB 2.99Å; E129-A131 PolarHBondContact O-N 2.77Å; E129-R163 IonicContact OE1-NH1 2.63Å
130N51.7Low63Low177 Ų17793.9 Ų93.995%0.94749%0.485SS*.SBendtrans36.520.8163.5-81.1-0.2000119.2
131A51.8Low61.5Low49 Ų49100 Ų10041%0.40551%0.512SS..  trans-122.473.5-179.200000104.4E129 L133E129-A131 WeakPolarHBondContact O-CA 3.48Å; E129-A131 VanDerWaalsContact O-CB 3.27Å; E129-A131 WeakPolarHBondContact O-CB 2.99Å; E129-A131 PolarHBondContact O-N 2.77Å; A131-L133 VanDerWaalsContact C-N 3.3Å; A131-L133 PolarHBondContact O-N 3.21Å
132S51.2Low60.2Low78 Ų78105.7 Ų105.755%0.54555%0.545SS..  trans-54.9101.4164.650.50000106.7W134S132-W134 PolarHBondContact O-N 2.85Å
133L50.2Low58.7Low46 Ų46110.4 Ų110.424%0.24157%0.568CS.*  trans-65.9-10.8165.3-81.6169.5000110.9A131 I152 K156 R158A131-L133 VanDerWaalsContact C-N 3.3Å; A131-L133 PolarHBondContact O-N 3.21Å; L133-I152 WeakPolarHBondContact O-CD1 3.39Å; L133-K156 HydrophobicContact CD2-CB 4.21Å; L133-K156 HydrophobicContact CD2-CD 3.94Å; L133-K156 HydrophobicContact CD2-CG 4.48Å; L133-R158 VanDerWaalsContact CD1-CZ 3.48Å
134W53.3Low57.2Low67 Ų67115.9 Ų115.925%0.25460%0.598SS.*  trans-86.1111.9178.7-33.5105.6000109N124 D127 S132 E136 P149N124-W134 WeakPolarHBondContact O-CH2 3.26Å; N124-W134 WeakPolarHBondContact O-CZ2 3.41Å; D127-W134 PolarHBondContact OD1-NE1 3.19Å; D127-W134 PolarHBondContact OD2-NE1 2.76Å; S132-W134 PolarHBondContact O-N 2.85Å; W134-E136 PolarHBondContact O-N 2.78Å; W134-P149 HydrophobicContact CD2-CB 4.31Å; W134-P149 HydrophobicContact CE3-CB 3.67Å; W134-P149 HydrophobicContact CH2-CB 3Å; W134-P149 HydrophobicContact CH2-CG 4.19Å; W134-P149 HydrophobicContact CZ2-CB 3.69Å; W134-P149 HydrophobicContact CZ3-CB 2.98Å; W134-P149 HydrophobicContact CZ3-CG 4.44Å
135D48.4Very low56.2Low123 Ų123116 Ų11666%0.65861%0.61SS**  trans-66.8126.9155.8-170.713.6000106.9S137D135-S137 PolarHBondContact O-N 2.95Å
136E53.3Low55.2Low136 Ų136115.2 Ų115.264%0.63661%0.613SS**  trans-68.363.1161.9-78-164.6131.900108.1W134 T138 R140W134-E136 PolarHBondContact O-N 2.78Å; E136-T138 PolarHBondContact O-N 2.84Å; E136-R140 IonicContact OE1-CZ 3.16Å; E136-R140 VanDerWaalsContact OE1-CZ 3.23Å; E136-R140 IonicContact OE1-NH1 2.69Å; E136-R140 PolarHBondContact OE1-NH1 3.09Å; E136-R140 IonicContact OE1-NH2 2.72Å; E136-R140 PolarHBondContact OE1-NH2 3.35Å
137S51.4Low54.6Low78 Ų78113 Ų11355%0.54562%0.619SS.*  trans-62.8124.4174.859.40000108.2D135 D139D135-S137 PolarHBondContact O-N 2.95Å; S137-D139 PolarHBondContact O-N 2.83Å
138T52.3Low54.3Low137 Ų137114.5 Ų114.584%0.8463%0.626SS**SBendtrans-67.513.9-160.6-90000115.9E136 R140E136-T138 PolarHBondContact O-N 2.84Å; T138-R140 PolarHBondContact O-N 3.13Å; T138-R140 VanDerWaalsContact O-N 3.11Å
139D53.2Low54Low155 Ų155114.2 Ų114.283%0.82963%0.627SS**  trans-88.239.7-179-98.3-8.4000113.1S137 L141S137-D139 PolarHBondContact O-N 2.83Å; D139-L141 PolarHBondContact O-N 2.78Å
140R54.4Low54Low183 Ų183115.8 Ų115.869%0.69163%0.634SS**THydrogen-bonded Turntrans-68.410.6-178.9-79.3-169.8163.7160.32.1115.5E136 T138E136-R140 IonicContact OE1-CZ 3.16Å; E136-R140 VanDerWaalsContact OE1-CZ 3.23Å; E136-R140 IonicContact OE1-NH1 2.69Å; E136-R140 PolarHBondContact OE1-NH1 3.09Å; E136-R140 IonicContact OE1-NH2 2.72Å; E136-R140 PolarHBondContact OE1-NH2 3.35Å; T138-R140 PolarHBondContact O-N 3.13Å; T138-R140 VanDerWaalsContact O-N 3.11Å
141L56.7Low54.4Low160 Ų160112.2 Ų112.284%0.83861%0.614SS**THydrogen-bonded Turntrans-91.4-10.6-171.1-98.1156.5000115.9D139D139-L141 PolarHBondContact O-N 2.78Å
142N57.9Low54.9Low163 Ų163114.7 Ų114.787%0.87262%0.62SS**SBendtrans-13915.2-172.5-90-19.8000117.4
143M53.6Low55.6Low126 Ų126113.4 Ų113.462%0.62161%0.608SS**  trans-108.1115.3175.1-76.4-150.774.400112.8G145M143-G145 PolarHBondContact O-N 3.02Å
144I53.3Low56.8Low181 Ų181115.7 Ų115.793%0.92863%0.626SS**  trans-88.692.1163.8-58.3171.1000106.5
145G60.9Low57.9Low45 Ų45119.5 Ų119.546%0.46465%0.651SS.*SBendtrans160158.3175.800000112.5M143M143-G145 PolarHBondContact O-N 3.02Å
146P56.1Low59.2Low113 Ų113118.4 Ų118.473%0.73464%0.641SS**SBendtrans-56.5139.5168.225.3-31.1000108.8I148P146-I148 PolarHBondContact O-N 3.06Å; P146-I148 VanDerWaalsContact O-N 3.11Å
147P55Low60.6Low113 Ų113116.3 Ų116.373%0.73463%0.634SS**PPolyproline II helixtrans-56.6121.8-176.922.5-31.5000108.9P149P147-P149 VanDerWaalsContact O-CD 3.25Å; P147-P149 WeakPolarHBondContact O-CD 3.46Å
148I56.1Low62Low106 Ų106115 Ų11554%0.54462%0.617SS.*PPolyproline II helixtrans-69.4119.7172.6-61172.7000106P146 H150P146-I148 PolarHBondContact O-N 3.06Å; P146-I148 VanDerWaalsContact O-N 3.11Å; I148-H150 PolarHBondContact O-CD2 3.44Å; I148-H150 PolarHBondContact O-N 3.08Å
149P55.6Low63.7Low49 Ų49115 Ų11532%0.31861%0.61SS.*  trans-65.9103.4-179.714.5-17.2000110.4I125 W134 P147 I151I125-P149 HydrophobicContact CG2-CG 4Å; W134-P149 HydrophobicContact CD2-CB 4.31Å; W134-P149 HydrophobicContact CE3-CB 3.67Å; W134-P149 HydrophobicContact CH2-CB 3Å; W134-P149 HydrophobicContact CH2-CG 4.19Å; W134-P149 HydrophobicContact CZ2-CB 3.69Å; W134-P149 HydrophobicContact CZ3-CB 2.98Å; W134-P149 HydrophobicContact CZ3-CG 4.44Å; P147-P149 VanDerWaalsContact O-CD 3.25Å; P147-P149 WeakPolarHBondContact O-CD 3.46Å; P149-I151 PolarHBondContact O-N 3.39Å
150H57.5Low65.4Low147 Ų147110.7 Ų110.768%0.68159%0.59SS**  trans-82.7113.7172.6-76-72.5000109.7I148 I152I148-H150 PolarHBondContact O-CD2 3.44Å; I148-H150 PolarHBondContact O-N 3.08Å; H150-I152 PolarHBondContact O-N 2.89Å; H150-I152 VanDerWaalsContact O-N 3.13Å
151I59.9Low67.1Low101 Ų101107.5 Ų107.552%0.51858%0.582SS.*  trans-64.8111.6173.1-65.1155000108.2P149 T153 L157P149-I151 PolarHBondContact O-N 3.39Å; I151-T153 WeakPolarHBondContact CG2-O 3.35Å; I151-T153 PolarHBondContact O-N 3.27Å; I151-L157 HydrophobicContact CD1-CD2 3.82Å; I151-L157 HydrophobicContact CG1-CD2 4.33Å; I151-L157 HydrophobicContact CG2-CD2 4.12Å; I151-L157 HydrophobicContact CG2-CG 4.49Å
152I63.2Low68.7Low102 Ų102106.8 Ų106.852%0.52357%0.572SS.*SBendtrans-66.7-38.6-172.7-56.9172.8000111.5L133 H150L133-I152 WeakPolarHBondContact O-CD1 3.39Å; H150-I152 PolarHBondContact O-N 2.89Å; H150-I152 VanDerWaalsContact O-N 3.13Å
153T65.8Low70.2Confident50 Ų50102.8 Ų102.831%0.30754%0.544SS..  trans-148.5144.1174.953.40000110.6I151 D155 K156I151-T153 WeakPolarHBondContact CG2-O 3.35Å; I151-T153 PolarHBondContact O-N 3.27Å; T153-D155 PolarHBondContact O-N 3.21Å; T153-D155 VanDerWaalsContact O-N 3.16Å; T153-K156 PolarHBondContact O-N 3.03Å; T153-K156 VanDerWaalsContact O-N 3.1Å; T153-K156 WeakPolarHBondContact OG1-CG 3.43Å
154P74.5Confident71.8Confident95 Ų95104.3 Ų104.362%0.61755%0.548SS*.G310 helixtrans-60.4-24.3177.325.7-34.2000112.4K156 L157P154-K156 PolarHBondContact O-N 3.25Å; P154-L157 WeakPolarHBondContact O-CB 3.36Å; P154-L157 WeakPolarHBondContact O-CG 3.18Å; P154-L157 PolarHBondContact O-N 2.96Å
155D77.8Confident73.3Confident146 Ų14696.9 Ų96.978%0.78151%0.512SS*.G310 helixtrans-69-13.6179-48.9-34.9000113.4T153T153-D155 PolarHBondContact O-N 3.21Å; T153-D155 VanDerWaalsContact O-N 3.16Å
156K75.2Confident74.1Confident101 Ų101102 Ų10244%0.43952%0.523SS..G310 helixtrans-95.93.2177.4-69.7-177.8-178.6-174.40113.4L133 T153 P154 R158L133-K156 HydrophobicContact CD2-CB 4.21Å; L133-K156 HydrophobicContact CD2-CD 3.94Å; L133-K156 HydrophobicContact CD2-CG 4.48Å; T153-K156 PolarHBondContact O-N 3.03Å; T153-K156 VanDerWaalsContact O-N 3.1Å; T153-K156 WeakPolarHBondContact OG1-CG 3.43Å; P154-K156 PolarHBondContact O-N 3.25Å; K156-R158 PolarHBondContact O-N 3.43Å
157L82.6Confident75.4Confident92 Ų92102.7 Ų102.748%0.48252%0.516SS..PPolyproline II helixtrans-63.8124.7176-71.4174.2000110.5I151 P154I151-L157 HydrophobicContact CD1-CD2 3.82Å; I151-L157 HydrophobicContact CG1-CD2 4.33Å; I151-L157 HydrophobicContact CG2-CD2 4.12Å; I151-L157 HydrophobicContact CG2-CG 4.49Å; P154-L157 WeakPolarHBondContact O-CB 3.36Å; P154-L157 WeakPolarHBondContact O-CG 3.18Å; P154-L157 PolarHBondContact O-N 2.96Å
158R81Confident76.6Confident50 Ų50102.3 Ų102.319%0.18950%0.504CS..PPolyproline II helixtrans-97.9142.7176.7-56-175.3-62-160.2-5.6109N122 F123 N124 R126 L133 K156N122-R158 VanDerWaalsContact OD1-CD 3.27Å; N122-R158 WeakPolarHBondContact OD1-CD 3.49Å; F123-R158 PolarHBondContact O-NH2 2.96Å; N124-R158 PolarHBondContact ND2-O 2.9Å; N124-R158 WeakPolarHBondContact OD1-CA 3.42Å; N124-R158 WeakPolarHBondContact OD1-CB 3.39Å; N124-R158 PolarHBondContact OD1-N 2.82Å; N124-R158 PolarHBondContact OD1-O 2.81Å; R126-R158 PolarHBondContact O-NH2 2.83Å; L133-R158 VanDerWaalsContact CD1-CZ 3.48Å; K156-R158 PolarHBondContact O-N 3.43Å
159I87.3Confident78.1Confident138 Ų13899.8 Ų99.871%0.70849%0.493SS*.PPolyproline II helixtrans-94.8134.8170-58.3175.5000107.5N122 K161N122-I159 PolarHBondContact ND2-O 2.96Å; I159-K161 PolarHBondContact O-N 2.93Å
160P89.8Confident79.9Confident63 Ų6399.2 Ų99.241%0.40949%0.487SS..PPolyproline II helixtrans-54.2137.3173.7-25.134.1000111.3Y121 F123Y121-P160 CarbonylContact O-C 3.58Å; Y121-P160 WeakPolarHBondContact O-CA 3.48Å; F123-P160 HydrophobicContact CD1-CB 4.42Å; F123-P160 HydrophobicContact CD1-CG 3.96Å; F123-P160 HydrophobicContact CE1-CB 4.16Å; F123-P160 HydrophobicContact CE1-CG 3.97Å
161K90Very high81.5Confident117 Ų11795.1 Ų95.151%0.50947%0.468SS..EExtended strand (participates in β ladder)trans-116.1158.5176.9-69.8179.6-177.4176.20108.9A120 Y121 N122 I159A120-K161 CarbonylContact C-O 3.57Å; A120-K161 VanDerWaalsContact CA-O 3.29Å; A120-K161 WeakPolarHBondContact CA-O 3.37Å; Y121-K161 HydrophobicContact CD1-CB 3.97Å; Y121-K161 WeakPolarHBondContact CD1-O 3.34Å; Y121-K161 HydrophobicContact CE1-CB 3.31Å; Y121-K161 WeakPolarHBondContact CE1-O 3.49Å; Y121-K161 HydrophobicContact CE2-CB 4.26Å; Y121-K161 VanDerWaalsContact CZ-CB 3.48Å; Y121-K161 PolarHBondContact N-O 2.95Å; Y121-K161 PolarHBondContact O-N 2.87Å; Y121-K161 WeakPolarHBondContact OH-CD 3.49Å; N122-K161 HydrophobicContact CB-CB 4.46Å; I159-K161 PolarHBondContact O-N 2.93Å
162F89.9Confident83.3Confident144 Ų14491.7 Ų91.763%0.63246%0.455SS*.EExtended strand (participates in β ladder)trans-101.1132.5172.7-72.5-75.6000110.4Y118 E119 A120Y118-F162 HydrophobicContact CD1-CB 4.42Å; E119-F162 WeakPolarHBondContact O-CA 3.18Å; A120-F162 HydrophobicContact CB-CD1 4.22Å; A120-F162 HydrophobicContact CB-CE1 3.85Å; A120-F162 HydrophobicContact CB-CZ 4.42Å
163R88.9Confident84.8Confident79 Ų7993.4 Ų93.430%0.29846%0.455SS..EExtended strand (participates in β ladder)trans-120.6159.7166.765.8-174.3-173.7-1660.9109.1Y118 E119 Y121 E129 S165Y118-R163 VanDerWaalsContact CA-O 3.28Å; Y118-R163 WeakPolarHBondContact CA-O 3.34Å; E119-R163 HydrophobicContact CG-CG 3.8Å; E119-R163 PolarHBondContact N-O 3.34Å; E119-R163 PolarHBondContact O-N 3.04Å; E119-R163 IonicContact OE1-CZ 3.19Å; E119-R163 VanDerWaalsContact OE1-CZ 3.27Å; E119-R163 IonicContact OE1-NE 2.68Å; E119-R163 PolarHBondContact OE1-NE 2.86Å; E119-R163 IonicContact OE1-NH2 3.24Å; E119-R163 PolarHBondContact OE1-NH2 3.12Å; Y121-R163 HydrophobicContact CD1-CB 3.81Å; Y121-R163 HydrophobicContact CD1-CG 3.64Å; Y121-R163 HydrophobicContact CE1-CB 3.66Å; Y121-R163 HydrophobicContact CE1-CG 4.03Å; Y121-R163 HydrophobicContact CG-CG 4.29Å; E129-R163 IonicContact OE1-NH1 2.63Å; R163-S165 PolarHBondContact O-N 3.35Å
164K87.2Confident86.2Confident158 Ų15894.8 Ų94.869%0.68746%0.464SS*.EExtended strand (participates in β ladder)trans-62.8126.1175.4-156.4177-175-177.90107.9N117N117-K164 WeakPolarHBondContact O-CA 3.34Å
165S84.2Confident87.1Confident25 Ų2595.1 Ų95.118%0.17545%0.453CS..EExtended strand (participates in β ladder)trans-62.4141.2178.4179.30000109.7N117 R163 H167N117-S165 PolarHBondContact O-N 2.88Å; R163-S165 PolarHBondContact O-N 3.35Å; S165-H167 WeakPolarHBondContact CB-O 3.43Å; S165-H167 PolarHBondContact O-N 3.32Å; S165-H167 PolarHBondContact OG-N 2.65Å; S165-H167 PolarHBondContact OG-O 3.24Å
166H79.1Confident88Confident153 Ų15391.6 Ų91.671%0.70843%0.429SS*.EExtended strand (participates in β ladder)trans-67.1-27.7171.6-69.9-72.8000112
167H82Confident89Confident127 Ų12789.5 Ų89.559%0.58843%0.427SS*.EExtended strand (participates in β ladder)trans-116.3124.8-178.3-55.992.6000109.7S165 T169S165-H167 WeakPolarHBondContact CB-O 3.43Å; S165-H167 PolarHBondContact O-N 3.32Å; S165-H167 PolarHBondContact OG-N 2.65Å; S165-H167 PolarHBondContact OG-O 3.24Å; H167-T169 HydrophobicContact CB-CG2 4.45Å; H167-T169 PolarHBondContact O-N 3.39Å
168F81.9Confident89.7Confident106 Ų10685.2 Ų85.247%0.46541%0.405SS..EExtended strand (participates in β ladder)trans-70.6114.8169.8175.9-102.8000108.4Y63 E115 N117 I170Y63-F168 HydrophobicContact CE2-CE1 4.24Å; Y63-F168 HydrophobicContact CE2-CZ 4.17Å; E115-F168 HydrophobicContact CB-CE2 3.77Å; E115-F168 HydrophobicContact CB-CZ 4.08Å; E115-F168 VanDerWaalsContact CD-CZ 3.44Å; E115-F168 HydrophobicContact CG-CE2 3.76Å; E115-F168 HydrophobicContact CG-CZ 3.57Å; N117-F168 WeakPolarHBondContact OD1-CD2 3.36Å; F168-I170 HydrophobicContact CD1-CD1 4.44Å; F168-I170 HydrophobicContact CD1-CG1 4.43Å; F168-I170 HydrophobicContact CE1-CD1 3.63Å; F168-I170 HydrophobicContact CE1-CG1 3.65Å; F168-I170 HydrophobicContact CZ-CD1 4.27Å; F168-I170 HydrophobicContact CZ-CG1 3.92Å
169T87.8Confident90.2Very high53 Ų5384.4 Ų84.433%0.32541%0.409SS..EExtended strand (participates in β ladder)trans-118.8135.7179.655.60000109.5R116 H167R116-T169 PolarHBondContact N-O 3.42Å; H167-T169 HydrophobicContact CB-CG2 4.45Å; H167-T169 PolarHBondContact O-N 3.39Å
170I91.9Very high90.2Very high37 Ų3785.6 Ų85.619%0.1942%0.417CS..EExtended strand (participates in β ladder)trans-103.4130.6172.9-63.1145.1000107.6Y63 C64 F168Y63-I170 HydrophobicContact CD1-CD1 3.79Å; Y63-I170 HydrophobicContact CD1-CG2 4.32Å; Y63-I170 HydrophobicContact CD2-CD1 3.28Å; Y63-I170 HydrophobicContact CD2-CG1 4.26Å; Y63-I170 HydrophobicContact CE1-CB 4.49Å; Y63-I170 HydrophobicContact CE1-CD1 3.77Å; Y63-I170 HydrophobicContact CE1-CG1 4.03Å; Y63-I170 HydrophobicContact CE1-CG2 3.71Å; Y63-I170 HydrophobicContact CE2-CD1 3.24Å; Y63-I170 HydrophobicContact CE2-CG1 3.73Å; Y63-I170 HydrophobicContact CG-CD1 3.55Å; Y63-I170 VanDerWaalsContact CZ-CD1 3.49Å; Y63-I170 WeakPolarHBondContact O-CD1 3.39Å; C64-I170 HydrophobicContact CB-CB 4.11Å; C64-I170 HydrophobicContact CB-CD1 4.29Å; C64-I170 HydrophobicContact CB-CG2 3.85Å; F168-I170 HydrophobicContact CD1-CD1 4.44Å; F168-I170 HydrophobicContact CD1-CG1 4.43Å; F168-I170 HydrophobicContact CE1-CD1 3.63Å; F168-I170 HydrophobicContact CE1-CG1 3.65Å; F168-I170 HydrophobicContact CZ-CD1 4.27Å; F168-I170 HydrophobicContact CZ-CG1 3.92Å
171E92.7Very high90.3Very high60 Ų6083.6 Ų83.628%0.2841%0.405SS..EExtended strand (participates in β ladder)trans-107.6120.4178.9-168.4170.8-164.900109.6L113 S114 R173L113-E171 WeakPolarHBondContact CA-O 3.47Å; S114-E171 PolarHBondContact N-O 3.24Å; S114-E171 PolarHBondContact O-N 3.38Å; E171-R173 HydrophobicContact CG-CG 3.97Å; E171-R173 IonicContact OE1-CZ 3.53Å; E171-R173 IonicContact OE1-NE 3.96Å; E171-R173 PolarHBondContact OE1-NE 2.79Å; E171-R173 IonicContact OE1-NH2 2.84Å; E171-R173 PolarHBondContact OE1-NH2 2.63Å; E171-R173 IonicContact OE2-CZ 3.58Å; E171-R173 IonicContact OE2-NE 3.18Å; E171-R173 IonicContact OE2-NH2 3.35Å; E171-R173 PolarHBondContact OE2-NH2 2.71Å
172A95.8Very high90.5Very high29 Ų2978.7 Ų78.724%0.2438%0.384CS..EExtended strand (participates in β ladder)trans-101.9115.1173.300000108.8F66 W111 R112 L113F66-A172 HydrophobicContact CB-CB 3.9Å; F66-A172 HydrophobicContact CD1-CB 3.57Å; F66-A172 HydrophobicContact CD2-CB 4.34Å; F66-A172 HydrophobicContact CE1-CB 4.16Å; F66-A172 HydrophobicContact CG-CB 3.68Å; W111-A172 HydrophobicContact CE3-CB 4.42Å; R112-A172 WeakPolarHBondContact O-CA 3.38Å; L113-A172 HydrophobicContact CD2-CB 3.49Å; L113-A172 VanDerWaalsContact CD2-CB 3.49Å
173R95.1Very high90.6Very high138 Ų13874.2 Ų74.252%0.52137%0.374SS..EExtended strand (participates in β ladder)trans-120134177.7-62.8-173.3-178161.10.7110.9W111 R112 E171 R175W111-R173 VanDerWaalsContact CE3-C 3.48Å; R112-R173 PolarHBondContact N-O 3.05Å; R112-R173 PolarHBondContact O-N 2.8Å; E171-R173 HydrophobicContact CG-CG 3.97Å; E171-R173 IonicContact OE1-CZ 3.53Å; E171-R173 IonicContact OE1-NE 3.96Å; E171-R173 PolarHBondContact OE1-NE 2.79Å; E171-R173 IonicContact OE1-NH2 2.84Å; E171-R173 PolarHBondContact OE1-NH2 2.63Å; E171-R173 IonicContact OE2-CZ 3.58Å; E171-R173 IonicContact OE2-NE 3.18Å; E171-R173 IonicContact OE2-NH2 3.35Å; E171-R173 PolarHBondContact OE2-NH2 2.71Å; R173-R175 PolarHBondContact O-N 3.12Å
174P95.1Very high90.8Very high79 Ų7973 Ų7351%0.51337%0.37SS..EExtended strand (participates in β ladder)trans-72.1115.1169.529.7-29.1000108.2W111W111-P174 HydrophobicContact CD2-CB 4.32Å; W111-P174 HydrophobicContact CE3-CB 4.13Å; W111-P174 HydrophobicContact CH2-CB 3.81Å; W111-P174 HydrophobicContact CH2-CG 3.96Å; W111-P174 HydrophobicContact CZ2-CB 3.98Å; W111-P174 HydrophobicContact CZ3-CB 3.91Å; W111-P174 VanDerWaalsContact CZ3-CD 3.43Å; W111-P174 HydrophobicContact CZ3-CG 4Å
175R94.8Very high91.1Very high102 Ų10268.2 Ų68.239%0.38535%0.35SS..EExtended strand (participates in β ladder)trans-78.1-42176-72.8-171.668.8-179-5.9111.6Y94 H99 L110 R112 R173Y94-R175 PolarHBondContact OH-NH1 3.1Å; H99-R175 PolarHBondContact NE2-NH1 3.14Å; L110-R175 HydrophobicContact CD2-CB 4.32Å; L110-R175 HydrophobicContact CG-CB 4.31Å; L110-R175 PolarHBondContact O-N 2.92Å; R112-R175 HydrophobicContact CB-CG 3.69Å; R173-R175 PolarHBondContact O-N 3.12Å
176R96.2Very high91.7Very high73 Ų7367.1 Ų67.128%0.27534%0.342SS..EExtended strand (participates in β ladder)trans-149.3151-174.6-64.7179-176.1-85.49.1111.1K109 L110 F178 L211 D212K109-R176 CarbonylContact C-O 3.57Å; K109-R176 WeakPolarHBondContact CA-O 3.23Å; L110-R176 HydrophobicContact CB-CB 4.24Å; L110-R176 PolarHBondContact N-O 2.91Å; L110-R176 PolarHBondContact O-N 2.84Å; R176-F178 HydrophobicContact CB-CE2 4.12Å; R176-F178 HydrophobicContact CB-CZ 4.1Å; R176-L211 WeakPolarHBondContact CD-O 3.36Å; R176-L211 PolarHBondContact NE-O 3.06Å; R176-D212 VanDerWaalsContact CZ-C 3.44Å; R176-D212 IonicContact CZ-OD1 3.45Å; R176-D212 IonicContact NE-OD1 3.26Å; R176-D212 PolarHBondContact NE-OD1 3.47Å; R176-D212 PolarHBondContact NH1-O 2.92Å; R176-D212 PolarHBondContact NH2-O 3.42Å; R176-D212 VanDerWaalsContact NH2-O 3.11Å; R176-D212 IonicContact NH2-OD1 3.67Å; R176-D212 PolarHBondContact NH2-OD1 2.97Å
177S95.9Very high92.4Very high57 Ų5761.6 Ų61.640%0.39932%0.317SS..EExtended strand (participates in β ladder)trans-126.4118.6174-172.40000109.1I108 S214I108-S177 CarbonylContact O-C 3.51Å; I108-S177 WeakPolarHBondContact O-CA 3.44Å; S177-S214 WeakPolarHBondContact O-CB 3.41Å
178F96.4Very high93.1Very high1 Ų155.6 Ų55.60%0.00429%0.29CS..EExtended strand (participates in β ladder)trans-100.5105.6176.8-49.8-91.4000107.7L101 T107 I108 L110 R176 F198 W209 L211 V213L101-F178 HydrophobicContact CD2-CE2 4.04Å; T107-F178 WeakPolarHBondContact CA-O 3.47Å; I108-F178 HydrophobicContact CB-CB 4.2Å; I108-F178 HydrophobicContact CB-CD2 4.27Å; I108-F178 HydrophobicContact CG2-CD2 4.31Å; I108-F178 PolarHBondContact N-O 3.25Å; I108-F178 WeakPolarHBondContact O-CD2 3.3Å; I108-F178 PolarHBondContact O-N 2.97Å; L110-F178 HydrophobicContact CB-CE2 4.04Å; R176-F178 HydrophobicContact CB-CE2 4.12Å; R176-F178 HydrophobicContact CB-CZ 4.1Å; F178-F198 HydrophobicContact CD1-CE1 4.21Å; F178-F198 AromaticContact CD1-CZ 3.95Å; F178-F198 HydrophobicContact CD1-CZ 3.95Å; F178-F198 HydrophobicContact CD2-CE1 4.24Å; F178-F198 AromaticContact CD2-CZ 3.73Å; F178-F198 HydrophobicContact CD2-CZ 3.73Å; F178-F198 AromaticContact CE1-CE1 3.81Å; F178-F198 HydrophobicContact CE1-CE1 3.81Å; F178-F198 HydrophobicContact CE1-CZ 4.02Å; F178-F198 AromaticContact CE2-CE1 3.83Å; F178-F198 HydrophobicContact CE2-CE1 3.83Å; F178-F198 AromaticContact CE2-CZ 3.8Å; F178-F198 HydrophobicContact CE2-CZ 3.8Å; F178-F198 HydrophobicContact CG-CE1 4.43Å; F178-F198 AromaticContact CG-CZ 3.83Å; F178-F198 HydrophobicContact CG-CZ 3.83Å; F178-F198 AromaticContact CZ-CE1 3.61Å; F178-F198 HydrophobicContact CZ-CE1 3.61Å; F178-F198 AromaticContact CZ-CZ 3.96Å; F178-F198 HydrophobicContact CZ-CZ 3.96Å; F178-W209 HydrophobicContact CB-CD2 4.34Å; F178-W209 HydrophobicContact CB-CE3 3.97Å; F178-W209 HydrophobicContact CB-CH2 3.81Å; F178-W209 HydrophobicContact CB-CZ2 4.21Å; F178-W209 HydrophobicContact CB-CZ3 3.71Å; F178-W209 HydrophobicContact CD1-CD2 4.12Å; F178-W209 AromaticContact CD1-CE3 3.51Å; F178-W209 HydrophobicContact CD1-CE3 3.51Å; F178-W209 AromaticContact CD1-CZ3 3.93Å; F178-W209 HydrophobicContact CD1-CZ3 3.93Å; F178-W209 HydrophobicContact CE1-CE3 4.44Å; F178-W209 HydrophobicContact CG-CE3 4.14Å; F178-W209 HydrophobicContact CG-CZ3 4.31Å; F178-L211 WeakPolarHBondContact CZ-O 3.46Å; F178-V213 WeakPolarHBondContact CE1-O 3.31Å
179A92.2Very high93.8Very high33 Ų3350.7 Ų50.727%0.27327%0.268SS..  trans-128.3169.2-17400000110.9T107 A181T107-A179 HydrophobicContact CG2-CB 3.94Å; A179-A181 VanDerWaalsContact C-N 3.25Å; A179-A181 PolarHBondContact O-N 2.98Å; A179-A181 VanDerWaalsContact O-N 3.13Å
180N88Confident94.3Very high163 Ų16348.8 Ų48.887%0.87226%0.258SS*.SBendtrans63.813.1169.9-57.9-36.5000117.3
181A92.1Very high94.5Very high21 Ų2148.1 Ų48.117%0.17426%0.255CS..  trans-96-16.5174.200000114.3A179 N207 W209 S217A179-A181 VanDerWaalsContact C-N 3.25Å; A179-A181 PolarHBondContact O-N 2.98Å; A179-A181 VanDerWaalsContact O-N 3.13Å; A181-N207 PolarHBondContact O-ND2 3.03Å; A181-N207 VanDerWaalsContact O-ND2 3.12Å; A181-W209 HydrophobicContact CB-CH2 3.28Å; A181-W209 HydrophobicContact CB-CZ2 3.26Å; A181-W209 HydrophobicContact CB-CZ3 4.4Å; A181-S217 WeakPolarHBondContact CB-OG 3.31Å
182H93.6Very high94.8Very high15 Ų1545.5 Ų45.57%0.06924%0.243CC..  trans-108124.9-176.7-75.5-72.4000112.1I186 S200 D202 N207H182-I186 HydrophobicContact CB-CD1 4.37Å; H182-I186 HydrophobicContact CB-CG1 3.98Å; H182-S200 PolarHBondContact CE1-O 3.44Å; H182-S200 WeakPolarHBondContact NE2-CB 3.36Å; H182-S200 PolarHBondContact NE2-OG 2.69Å; H182-D202 HydrophobicContact CB-CB 4.39Å; H182-D202 IonicContact CE1-OD2 2.79Å; H182-D202 IonicContact CG-OD2 3.66Å; H182-D202 VanDerWaalsContact ND1-CB 3.33Å; H182-D202 WeakPolarHBondContact ND1-CB 3.33Å; H182-D202 IonicContact ND1-OD2 2.94Å; H182-D202 PolarHBondContact ND1-OD2 2.88Å; H182-N207 PolarHBondContact CE1-ND2 3.07Å; H182-N207 PolarHBondContact NE2-ND2 2.8Å
183A91Very high94.7Very high50 Ų5046 Ų4641%0.41324%0.244SC..SBendtrans-82.9-30.9173.300000111.1K106 D202K106-A183 VanDerWaalsContact NZ-C 3.26Å; K106-A183 PolarHBondContact NZ-O 2.73Å; A183-D202 PolarHBondContact N-OD2 3.11Å
184Y93.1Very high94.8Very high54 Ų5442.1 Ų42.121%0.21223%0.234CC..SBendtrans-110.4-172.6-177.6-53.9-77.9000111.6K106 D202 D203 L204 M228K106-Y184 PolarHBondContact NZ-O 2.97Å; Y184-D202 PolarHBondContact N-OD2 2.81Å; Y184-D203 HydrophobicContact CG-CB 4.37Å; Y184-L204 HydrophobicContact CD2-CB 4.07Å; Y184-L204 HydrophobicContact CD2-CD1 4.01Å; Y184-L204 HydrophobicContact CD2-CG 4.02Å; Y184-L204 HydrophobicContact CE1-CD1 4.26Å; Y184-L204 HydrophobicContact CE2-CB 4Å; Y184-L204 HydrophobicContact CE2-CD1 3.3Å; Y184-L204 HydrophobicContact CE2-CG 3.82Å; Y184-L204 VanDerWaalsContact CZ-CD1 3.43Å; Y184-L204 WeakPolarHBondContact OH-CD1 3.41Å; Y184-M228 HydrophobicContact CE1-CE 4.48Å; Y184-M228 WeakPolarHBondContact OH-CE 3.22Å; Y184-M228 PolarHBondContact OH-SD 2.6Å
185H93.7Very high94.7Very high56 Ų5641.8 Ų41.826%0.25923%0.226SC..  trans-80.2126.2-175.4-58.7-71.7000110.3D105 N187 D202 R501D105-H185 WeakPolarHBondContact O-CA 3.43Å; D105-H185 IonicContact OD1-ND1 3.89Å; D105-H185 IonicContact OD2-CE1 3.36Å; D105-H185 PolarHBondContact OD2-CE1 2.87Å; D105-H185 IonicContact OD2-CG 2.96Å; D105-H185 IonicContact OD2-ND1 2.75Å; D105-H185 PolarHBondContact OD2-ND1 2.94Å; H185-N187 PolarHBondContact O-N 2.87Å; H185-D202 VanDerWaalsContact O-CA 3.27Å; H185-D202 WeakPolarHBondContact O-CA 3.11Å; H185-D202 WeakPolarHBondContact O-CB 3.38Å; H185-R501 PolarHBondContact CD2-NH1 3.33Å; H185-R501 PolarHBondContact CE1-NH1 3.3Å; H185-R501 PolarHBondContact NE2-NH1 3.27Å
186I96.9Very high94.7Very high3 Ų342 Ų422%0.01523%0.231CC..  trans-64.5119.6175.7-61.6168.4000109N86 A103 D105 I108 H182 V189 A201N86-I186 PolarHBondContact ND2-O 2.96Å; A103-I186 HydrophobicContact CB-CG2 4.29Å; D105-I186 PolarHBondContact O-N 3.13Å; I108-I186 HydrophobicContact CD1-CD1 4.17Å; I108-I186 HydrophobicContact CG1-CD1 3.87Å; H182-I186 HydrophobicContact CB-CD1 4.37Å; H182-I186 HydrophobicContact CB-CG1 3.98Å; I186-V189 HydrophobicContact CG2-CG2 4.17Å; I186-A201 CarbonylContact C-O 3.58Å; I186-A201 WeakPolarHBondContact CA-O 3.49Å
187N94.4Very high94.8Very high36 Ų3639.1 Ų39.119%0.19322%0.222CC..  trans-98.4-29.1-179.559.845000113H185 A201 D202 I235H185-N187 PolarHBondContact O-N 2.87Å; N187-A201 PolarHBondContact N-O 2.83Å; N187-A201 PolarHBondContact OD1-O 2.56Å; N187-D202 VanDerWaalsContact ND2-C 3.26Å; N187-D202 PolarHBondContact ND2-O 2.91Å; N187-I235 PolarHBondContact ND2-O 2.85Å
188S95.8Very high94.9Very high2 Ų236.4 Ų36.41%0.01420%0.203CC..EExtended strand (participates in β ladder)trans-153.3149.4-175.154.70000112.3S200 A201 S238S188-S200 WeakPolarHBondContact O-CA 3.08Å; S188-A201 PolarHBondContact O-N 3.08Å; S188-S238 PolarHBondContact OG-N 2.85Å; S188-S238 PolarHBondContact OG-O 3.21Å
189V97.5Very high94.9Very high2 Ų236.4 Ų36.41%0.01220%0.203CC..EExtended strand (participates in β ladder)trans-131.3138.2171.3177.90000106.9T89 L101 A103 I108 I186 F198 L199T89-V189 PolarHBondContact OG1-O 2.83Å; L101-V189 HydrophobicContact CB-CG1 4.36Å; L101-V189 HydrophobicContact CD1-CG1 3.96Å; A103-V189 HydrophobicContact CB-CG2 3.78Å; I108-V189 HydrophobicContact CD1-CG2 3.96Å; I108-V189 HydrophobicContact CG1-CG2 4.34Å; I186-V189 HydrophobicContact CG2-CG2 4.17Å; V189-F198 HydrophobicContact CG1-CD2 3.93Å; V189-F198 HydrophobicContact CG1-CE2 4.41Å; V189-L199 WeakPolarHBondContact CA-O 3.43Å
190S97.6Very high95.2Very high14 Ų1434.8 Ų34.810%0.09819%0.19CC..EExtended strand (participates in β ladder)trans-143.6126.6177.4-175.50000110.1F198 L199 F240S190-F198 CarbonylContact O-C 3.59Å; S190-F198 VanDerWaalsContact O-CA 3.31Å; S190-F198 WeakPolarHBondContact O-CA 3.4Å; S190-F198 WeakPolarHBondContact O-CB 3.41Å; S190-L199 PolarHBondContact N-O 2.85Å; S190-L199 VanDerWaalsContact N-O 3.07Å; S190-L199 PolarHBondContact O-N 2.78Å; S190-F240 WeakPolarHBondContact O-CD2 3.37Å; S190-F240 PolarHBondContact OG-N 2.61Å; S190-F240 VanDerWaalsContact OG-N 3.1Å
191V97.2Very high95.6Very high23 Ų2327 Ų2714%0.13915%0.148CC..EExtended strand (participates in β ladder)trans-75.4142.5174178.50000109.1T89 L91 L101 F198T89-V191 HydrophobicContact CG2-CB 4.47Å; T89-V191 HydrophobicContact CG2-CG2 3.79Å; L91-V191 HydrophobicContact CD1-CG2 3.96Å; L91-V191 HydrophobicContact CG-CG2 4.28Å; L101-V191 HydrophobicContact CD1-CG2 3.87Å; V191-F198 HydrophobicContact CG2-CB 4.38Å
192N97.4Very high95.8Very high4 Ų426 Ų262%0.02114%0.14CC..  trans-82.8153176.6-164.9-12.8000110.6D194 Q195 T197 F240 C245N192-D194 WeakPolarHBondContact CB-OD1 3.21Å; N192-D194 PolarHBondContact ND2-OD2 3.28Å; N192-D194 PolarHBondContact O-N 3.28Å; N192-Q195 PolarHBondContact O-N 3.38Å; N192-Q195 VanDerWaalsContact O-N 3.16Å; N192-T197 VanDerWaalsContact CB-O 3.23Å; N192-T197 WeakPolarHBondContact CB-O 3.29Å; N192-T197 VanDerWaalsContact CB-OG1 3.28Å; N192-T197 WeakPolarHBondContact CB-OG1 3.14Å; N192-T197 PolarHBondContact N-O 3.41Å; N192-T197 PolarHBondContact ND2-OG1 3.26Å; N192-F240 HydrophobicContact CB-CD1 4.46Å; N192-F240 HydrophobicContact CB-CD2 3.65Å; N192-F240 HydrophobicContact CB-CE1 4.48Å; N192-F240 HydrophobicContact CB-CE2 3.65Å; N192-F240 HydrophobicContact CB-CG 4.08Å; N192-F240 HydrophobicContact CB-CZ 4.1Å; N192-C245 PolarHBondContact ND2-O 3.22Å; N192-C245 WeakPolarHBondContact OD1-CA 3.41Å; N192-C245 WeakPolarHBondContact OD1-CB 3.38Å; N192-C245 PolarHBondContact OD1-O 3.45Å
193S95.7Very high95.9Very high39 Ų3927.2 Ų27.227%0.27315%0.147SC..THydrogen-bonded Turntrans-65.8-12.8175.967.40000113.5Q195 P242 V243 C245S193-Q195 VanDerWaalsContact C-N 3.26Å; S193-Q195 PolarHBondContact O-N 2.86Å; S193-P242 WeakPolarHBondContact CB-O 3.38Å; S193-V243 PolarHBondContact OG-O 2.8Å; S193-V243 VanDerWaalsContact OG-O 3.12Å; S193-C245 WeakPolarHBondContact OG-CA 3.36Å; S193-C245 PolarHBondContact OG-N 2.91Å
194D95.5Very high96.1Very high57 Ų5724.9 Ų24.931%0.30513%0.127SC..THydrogen-bonded Turntrans-71.7-14.3172.769.813.5000114.2N192 E196 T197 C245N192-D194 WeakPolarHBondContact CB-OD1 3.21Å; N192-D194 PolarHBondContact ND2-OD2 3.28Å; N192-D194 PolarHBondContact O-N 3.28Å; D194-E196 PolarHBondContact O-N 2.97Å; D194-E196 VanDerWaalsContact O-N 3.15Å; D194-E196 PolarHBondContact OD1-N 3.42Å; D194-T197 PolarHBondContact OD1-N 2.76Å; D194-T197 PolarHBondContact OD1-OG1 3.45Å; D194-T197 PolarHBondContact OD2-OG1 3.23Å; D194-C245 HydrophobicContact CB-CB 4.22Å
195Q93Very high96.3Very high72 Ų7225.4 Ų25.434%0.33613%0.129SC..SBendtrans57.917.1-176.1-53.7-60.2-3700115.2N192 S193 L211N192-Q195 PolarHBondContact O-N 3.38Å; N192-Q195 VanDerWaalsContact O-N 3.16Å; S193-Q195 VanDerWaalsContact C-N 3.26Å; S193-Q195 PolarHBondContact O-N 2.86Å; Q195-L211 WeakPolarHBondContact O-CD1 3.46Å
196E95.9Very high96.4Very high107 Ų10722.7 Ų22.750%0.512%0.117SC..SBendtrans-117.2-32.4177.6-69.2-175.1170.700111.4D194 L211D194-E196 PolarHBondContact O-N 2.97Å; D194-E196 VanDerWaalsContact O-N 3.15Å; D194-E196 PolarHBondContact OD1-N 3.42Å; E196-L211 WeakPolarHBondContact O-CB 3.28Å; E196-L211 WeakPolarHBondContact O-CG 3.34Å; E196-L211 PolarHBondContact O-N 3.41Å
197T97.3Very high96.5Very high13 Ų1322.6 Ų22.68%0.0812%0.116CC..EExtended strand (participates in β ladder)trans-118.6159.8-175.566.80000113.3N192 D194 W209N192-T197 VanDerWaalsContact CB-O 3.23Å; N192-T197 WeakPolarHBondContact CB-O 3.29Å; N192-T197 VanDerWaalsContact CB-OG1 3.28Å; N192-T197 WeakPolarHBondContact CB-OG1 3.14Å; N192-T197 PolarHBondContact N-O 3.41Å; N192-T197 PolarHBondContact ND2-OG1 3.26Å; D194-T197 PolarHBondContact OD1-N 2.76Å; D194-T197 PolarHBondContact OD1-OG1 3.45Å; D194-T197 PolarHBondContact OD2-OG1 3.23Å; T197-W209 CarbonylContact C-O 3.41Å; T197-W209 WeakPolarHBondContact CA-O 3.35Å; T197-W209 VanDerWaalsContact CB-O 3.25Å; T197-W209 WeakPolarHBondContact CB-O 3.32Å
198F97.9Very high96.6Very high0 Ų021.8 Ų21.80%011%0.112CC..EExtended strand (participates in β ladder)trans-147156.9170.672.8-86.8000110.1L101 I108 F178 V189 S190 V191 W209 L211L101-F198 HydrophobicContact CD1-CB 4.15Å; L101-F198 HydrophobicContact CD1-CD1 4.09Å; L101-F198 HydrophobicContact CD1-CD2 3.94Å; L101-F198 HydrophobicContact CD1-CE1 4.47Å; L101-F198 HydrophobicContact CD1-CE2 4.36Å; L101-F198 HydrophobicContact CD1-CG 3.79Å; L101-F198 HydrophobicContact CD2-CE1 4.47Å; L101-F198 HydrophobicContact CD2-CZ 4.47Å; I108-F198 HydrophobicContact CD1-CE2 3.92Å; I108-F198 HydrophobicContact CG2-CE2 4.3Å; F178-F198 HydrophobicContact CD1-CE1 4.21Å; F178-F198 AromaticContact CD1-CZ 3.95Å; F178-F198 HydrophobicContact CD1-CZ 3.95Å; F178-F198 HydrophobicContact CD2-CE1 4.24Å; F178-F198 AromaticContact CD2-CZ 3.73Å; F178-F198 HydrophobicContact CD2-CZ 3.73Å; F178-F198 AromaticContact CE1-CE1 3.81Å; F178-F198 HydrophobicContact CE1-CE1 3.81Å; F178-F198 HydrophobicContact CE1-CZ 4.02Å; F178-F198 AromaticContact CE2-CE1 3.83Å; F178-F198 HydrophobicContact CE2-CE1 3.83Å; F178-F198 AromaticContact CE2-CZ 3.8Å; F178-F198 HydrophobicContact CE2-CZ 3.8Å; F178-F198 HydrophobicContact CG-CE1 4.43Å; F178-F198 AromaticContact CG-CZ 3.83Å; F178-F198 HydrophobicContact CG-CZ 3.83Å; F178-F198 AromaticContact CZ-CE1 3.61Å; F178-F198 HydrophobicContact CZ-CE1 3.61Å; F178-F198 AromaticContact CZ-CZ 3.96Å; F178-F198 HydrophobicContact CZ-CZ 3.96Å; V189-F198 HydrophobicContact CG1-CD2 3.93Å; V189-F198 HydrophobicContact CG1-CE2 4.41Å; S190-F198 CarbonylContact O-C 3.59Å; S190-F198 VanDerWaalsContact O-CA 3.31Å; S190-F198 WeakPolarHBondContact O-CA 3.4Å; S190-F198 WeakPolarHBondContact O-CB 3.41Å; V191-F198 HydrophobicContact CG2-CB 4.38Å; F198-W209 HydrophobicContact CD1-CB 3.72Å; F198-W209 HydrophobicContact CD2-CB 4.26Å; F198-W209 AromaticContact CD2-CD1 3.99Å; F198-W209 HydrophobicContact CD2-CG 4.37Å; F198-W209 HydrophobicContact CE1-CB 3.28Å; F198-W209 AromaticContact CE1-CG 3.96Å; F198-W209 HydrophobicContact CE1-CG 3.96Å; F198-W209 HydrophobicContact CE2-CB 3.85Å; F198-W209 AromaticContact CE2-CD1 3.47Å; F198-W209 VanDerWaalsContact CE2-CD1 3.47Å; F198-W209 AromaticContact CE2-CG 3.7Å; F198-W209 HydrophobicContact CE2-CG 3.7Å; F198-W209 HydrophobicContact CG-CB 4.2Å; F198-W209 HydrophobicContact CZ-CB 3.35Å; F198-W209 AromaticContact CZ-CD1 3.76Å; F198-W209 HydrophobicContact CZ-CD2 4.13Å; F198-W209 AromaticContact CZ-CG 3.47Å; F198-W209 HydrophobicContact CZ-CG 3.47Å; F198-W209 VanDerWaalsContact CZ-CG 3.47Å; F198-W209 PolarHBondContact N-O 2.99Å; F198-W209 PolarHBondContact O-N 3.44Å; F198-L211 HydrophobicContact CD1-CD2 3.58Å; F198-L211 HydrophobicContact CD1-CG 4.16Å; F198-L211 HydrophobicContact CE1-CD2 4.01Å
199L97.1Very high96.7Very high0 Ų022 Ų220%011%0.112CC..EExtended strand (participates in β ladder)trans-103.1152.5174.265.781.5000110.4V189 S190 I206 N207 S238 F240 L248V189-L199 WeakPolarHBondContact CA-O 3.43Å; S190-L199 PolarHBondContact N-O 2.85Å; S190-L199 VanDerWaalsContact N-O 3.07Å; S190-L199 PolarHBondContact O-N 2.78Å; L199-I206 HydrophobicContact CB-CG2 4.22Å; L199-N207 CarbonylContact C-O 3.59Å; L199-N207 VanDerWaalsContact CA-O 3.25Å; L199-N207 WeakPolarHBondContact CA-O 3.1Å; L199-S238 WeakPolarHBondContact CD1-O 3.48Å; L199-F240 HydrophobicContact CB-CD2 4.29Å; L199-F240 HydrophobicContact CB-CE2 3.65Å; L199-F240 HydrophobicContact CB-CZ 4.13Å; L199-F240 HydrophobicContact CD2-CD1 4.27Å; L199-F240 HydrophobicContact CD2-CD2 3.52Å; L199-F240 HydrophobicContact CD2-CE1 4.32Å; L199-F240 HydrophobicContact CD2-CE2 3.61Å; L199-F240 HydrophobicContact CD2-CG 3.87Å; L199-F240 HydrophobicContact CD2-CZ 4Å; L199-F240 HydrophobicContact CG-CD2 3.82Å; L199-F240 HydrophobicContact CG-CE2 3.72Å; L199-F240 HydrophobicContact CG-CZ 4.43Å; L199-L248 HydrophobicContact CD2-CB 4.47Å
200S98Very high96.7Very high0 Ų024.1 Ų24.10%012%0.122CC..EExtended strand (participates in β ladder)trans-134.9136.7162610000109.8H182 S188 I206 N207 W209H182-S200 PolarHBondContact CE1-O 3.44Å; H182-S200 WeakPolarHBondContact NE2-CB 3.36Å; H182-S200 PolarHBondContact NE2-OG 2.69Å; S188-S200 WeakPolarHBondContact O-CA 3.08Å; S200-I206 WeakPolarHBondContact O-CA 3.45Å; S200-N207 PolarHBondContact N-O 3.15Å; S200-N207 PolarHBondContact O-N 3.17Å; S200-W209 PolarHBondContact OG-NE1 3.02Å
201A97.4Very high96.6Very high0 Ų024.1 Ų24.10%012%0.12CC..EExtended strand (participates in β ladder)trans-118.3137.9179.300000110.8I186 N187 S188 R205 I206 I235I186-A201 CarbonylContact C-O 3.58Å; I186-A201 WeakPolarHBondContact CA-O 3.49Å; N187-A201 PolarHBondContact N-O 2.83Å; N187-A201 PolarHBondContact OD1-O 2.56Å; S188-A201 PolarHBondContact O-N 3.08Å; A201-R205 CarbonylContact C-O 3.54Å; A201-R205 VanDerWaalsContact CA-O 3.31Å; A201-R205 WeakPolarHBondContact CA-O 3.49Å; A201-I206 HydrophobicContact CB-CG1 3.92Å; A201-I235 HydrophobicContact CB-CG2 4.26Å
202D96.2Very high96.5Very high0 Ų027 Ų270%014%0.135CC..  trans-108.5-169.7162.969.429.5000110.3H182 A183 Y184 H185 N187 L204 R205 I235H182-D202 HydrophobicContact CB-CB 4.39Å; H182-D202 IonicContact CE1-OD2 2.79Å; H182-D202 IonicContact CG-OD2 3.66Å; H182-D202 VanDerWaalsContact ND1-CB 3.33Å; H182-D202 WeakPolarHBondContact ND1-CB 3.33Å; H182-D202 IonicContact ND1-OD2 2.94Å; H182-D202 PolarHBondContact ND1-OD2 2.88Å; A183-D202 PolarHBondContact N-OD2 3.11Å; Y184-D202 PolarHBondContact N-OD2 2.81Å; H185-D202 VanDerWaalsContact O-CA 3.27Å; H185-D202 WeakPolarHBondContact O-CA 3.11Å; H185-D202 WeakPolarHBondContact O-CB 3.38Å; N187-D202 VanDerWaalsContact ND2-C 3.26Å; N187-D202 PolarHBondContact ND2-O 2.91Å; D202-L204 PolarHBondContact O-N 3.4Å; D202-L204 VanDerWaalsContact O-N 3.14Å; D202-L204 PolarHBondContact OD1-N 2.98Å; D202-R205 PolarHBondContact N-O 2.84Å; D202-R205 PolarHBondContact OD1-N 2.82Å; D202-I235 WeakPolarHBondContact O-CB 3.42Å
203D95.3Very high96.4Very high39 Ų3929.1 Ų29.121%0.20915%0.148CC..SBendtrans-59.9-22.3-176.7-57.5-29.4000113.9Y184 V234 I235Y184-D203 HydrophobicContact CG-CB 4.37Å; D203-V234 HydrophobicContact CB-CB 4.4Å; D203-V234 CarbonylContact O-C 3.57Å; D203-V234 VanDerWaalsContact O-CA 3.31Å; D203-V234 WeakPolarHBondContact O-CA 3.39Å; D203-V234 WeakPolarHBondContact O-CB 3.37Å; D203-I235 PolarHBondContact O-N 2.8Å
204L96.1Very high96.3Very high2 Ų229.3 Ų29.31%0.0115%0.149CC..SBendtrans-132.5-15.6-176.8-58.1-179000114.8Y184 D202 L223 K224 M228 L231 V234Y184-L204 HydrophobicContact CD2-CB 4.07Å; Y184-L204 HydrophobicContact CD2-CD1 4.01Å; Y184-L204 HydrophobicContact CD2-CG 4.02Å; Y184-L204 HydrophobicContact CE1-CD1 4.26Å; Y184-L204 HydrophobicContact CE2-CB 4Å; Y184-L204 HydrophobicContact CE2-CD1 3.3Å; Y184-L204 HydrophobicContact CE2-CG 3.82Å; Y184-L204 VanDerWaalsContact CZ-CD1 3.43Å; Y184-L204 WeakPolarHBondContact OH-CD1 3.41Å; D202-L204 PolarHBondContact O-N 3.4Å; D202-L204 VanDerWaalsContact O-N 3.14Å; D202-L204 PolarHBondContact OD1-N 2.98Å; L204-L223 PolarHBondContact O-N 3.49Å; L204-K224 HydrophobicContact CD1-CB 4.14Å; L204-K224 HydrophobicContact CD1-CG 4.19Å; L204-M228 HydrophobicContact CD1-CE 3.98Å; L204-M228 HydrophobicContact CD1-SD 4.31Å; L204-L231 HydrophobicContact CD2-CD1 3.4Å; L204-L231 HydrophobicContact CD2-CD2 4.46Å; L204-V234 HydrophobicContact CD2-CG1 4.07Å
205R95.9Very high96.2Very high64 Ų6432.7 Ų32.724%0.24217%0.167CC..EExtended strand (participates in β ladder)trans-132145.7-170.9-71.4176.8173.8-170.1-11.7112.4A201 D202 T219 V221 D222A201-R205 CarbonylContact C-O 3.54Å; A201-R205 VanDerWaalsContact CA-O 3.31Å; A201-R205 WeakPolarHBondContact CA-O 3.49Å; D202-R205 PolarHBondContact N-O 2.84Å; D202-R205 PolarHBondContact OD1-N 2.82Å; R205-T219 HydrophobicContact CB-CG2 4.47Å; R205-T219 HydrophobicContact CG-CG2 4.41Å; R205-V221 VanDerWaalsContact CA-O 3.28Å; R205-V221 WeakPolarHBondContact CA-O 3.31Å; R205-D222 HydrophobicContact CG-CB 4.27Å; R205-D222 VanDerWaalsContact CG-OD1 3.26Å; R205-D222 WeakPolarHBondContact CG-OD1 3.31Å; R205-D222 IonicContact CZ-OD1 2.91Å; R205-D222 IonicContact CZ-OD2 3.72Å; R205-D222 VanDerWaalsContact NE-CG 3.29Å; R205-D222 IonicContact NE-OD1 2.76Å; R205-D222 PolarHBondContact NE-OD1 3.16Å; R205-D222 IonicContact NE-OD2 3.27Å; R205-D222 PolarHBondContact NE-OD2 3.2Å; R205-D222 VanDerWaalsContact NE-OD2 3.15Å; R205-D222 IonicContact NH2-OD1 2.86Å; R205-D222 IonicContact NH2-OD2 3.63Å; R205-D222 PolarHBondContact NH2-OD2 3.32Å
206I97.2Very high96.3Very high0 Ų035 Ų350%018%0.178CC..EExtended strand (participates in β ladder)trans-119.3121.8170.1-51.2176.5000108.2L199 S200 A201 T219 I220 V221 I235 Y250L199-I206 HydrophobicContact CB-CG2 4.22Å; S200-I206 WeakPolarHBondContact O-CA 3.45Å; A201-I206 HydrophobicContact CB-CG1 3.92Å; I206-T219 CarbonylContact O-C 3.54Å; I206-T219 WeakPolarHBondContact O-CA 3.31Å; I206-I220 PolarHBondContact O-N 2.75Å; I206-V221 HydrophobicContact CB-CB 4Å; I206-V221 HydrophobicContact CB-CG2 4.36Å; I206-V221 HydrophobicContact CD1-CB 3.96Å; I206-V221 HydrophobicContact CD1-CG1 4.4Å; I206-V221 HydrophobicContact CD1-CG2 3.93Å; I206-V221 HydrophobicContact CG1-CB 3.98Å; I206-V221 HydrophobicContact CG1-CG2 4.41Å; I206-V221 PolarHBondContact N-O 2.69Å; I206-V221 PolarHBondContact O-N 2.93Å; I206-I235 HydrophobicContact CD1-CD1 4.02Å; I206-I235 HydrophobicContact CG1-CD1 3.67Å; I206-Y250 HydrophobicContact CD1-CD1 3.71Å; I206-Y250 HydrophobicContact CD1-CE1 4.49Å; I206-Y250 HydrophobicContact CD1-CG 3.72Å
207N97.2Very high96.2Very high1 Ų131.9 Ų31.91%0.00517%0.169CC..EExtended strand (participates in β ladder)trans-109.5136.7179.8-68.1-39.4000110.2A181 H182 L199 S200 F218 T219A181-N207 PolarHBondContact O-ND2 3.03Å; A181-N207 VanDerWaalsContact O-ND2 3.12Å; H182-N207 PolarHBondContact CE1-ND2 3.07Å; H182-N207 PolarHBondContact NE2-ND2 2.8Å; L199-N207 CarbonylContact C-O 3.59Å; L199-N207 VanDerWaalsContact CA-O 3.25Å; L199-N207 WeakPolarHBondContact CA-O 3.1Å; S200-N207 PolarHBondContact N-O 3.15Å; S200-N207 PolarHBondContact O-N 3.17Å; N207-F218 CarbonylContact C-O 3.57Å; N207-F218 WeakPolarHBondContact CA-O 3.37Å; N207-T219 WeakPolarHBondContact OD1-CA 3.35Å; N207-T219 WeakPolarHBondContact OD1-CB 3.22Å; N207-T219 PolarHBondContact OD1-OG1 3.04Å
208L97Very high96.1Very high19 Ų1935.9 Ų35.910%0.09919%0.185CC..EExtended strand (participates in β ladder)trans-96.8134.7169.3-174.273.4000110.1S217 F218 I220 F240 M262L208-S217 CarbonylContact O-C 3.6Å; L208-S217 WeakPolarHBondContact O-CA 3.33Å; L208-F218 HydrophobicContact CB-CB 4.4Å; L208-F218 PolarHBondContact N-O 3.4Å; L208-F218 PolarHBondContact O-N 3.28Å; L208-I220 HydrophobicContact CB-CD1 3.57Å; L208-I220 HydrophobicContact CB-CG1 3.91Å; L208-I220 HydrophobicContact CD1-CD1 4.11Å; L208-I220 HydrophobicContact CD2-CD1 4.12Å; L208-I220 HydrophobicContact CG-CD1 4.15Å; L208-F240 HydrophobicContact CD1-CE2 4.29Å; L208-F240 HydrophobicContact CD1-CZ 3.69Å; L208-M262 HydrophobicContact CD1-CE 4.45Å; L208-M262 HydrophobicContact CD2-CE 3.79Å
209W97.9Very high96Very high6 Ų638.1 Ų38.12%0.02320%0.199CC..EExtended strand (participates in β ladder)trans-124.9148.6179.8-58.286.7000110F178 A181 T197 F198 S200F178-W209 HydrophobicContact CB-CD2 4.34Å; F178-W209 HydrophobicContact CB-CE3 3.97Å; F178-W209 HydrophobicContact CB-CH2 3.81Å; F178-W209 HydrophobicContact CB-CZ2 4.21Å; F178-W209 HydrophobicContact CB-CZ3 3.71Å; F178-W209 HydrophobicContact CD1-CD2 4.12Å; F178-W209 AromaticContact CD1-CE3 3.51Å; F178-W209 HydrophobicContact CD1-CE3 3.51Å; F178-W209 AromaticContact CD1-CZ3 3.93Å; F178-W209 HydrophobicContact CD1-CZ3 3.93Å; F178-W209 HydrophobicContact CE1-CE3 4.44Å; F178-W209 HydrophobicContact CG-CE3 4.14Å; F178-W209 HydrophobicContact CG-CZ3 4.31Å; A181-W209 HydrophobicContact CB-CH2 3.28Å; A181-W209 HydrophobicContact CB-CZ2 3.26Å; A181-W209 HydrophobicContact CB-CZ3 4.4Å; T197-W209 CarbonylContact C-O 3.41Å; T197-W209 WeakPolarHBondContact CA-O 3.35Å; T197-W209 VanDerWaalsContact CB-O 3.25Å; T197-W209 WeakPolarHBondContact CB-O 3.32Å; F198-W209 HydrophobicContact CD1-CB 3.72Å; F198-W209 HydrophobicContact CD2-CB 4.26Å; F198-W209 AromaticContact CD2-CD1 3.99Å; F198-W209 HydrophobicContact CD2-CG 4.37Å; F198-W209 HydrophobicContact CE1-CB 3.28Å; F198-W209 AromaticContact CE1-CG 3.96Å; F198-W209 HydrophobicContact CE1-CG 3.96Å; F198-W209 HydrophobicContact CE2-CB 3.85Å; F198-W209 AromaticContact CE2-CD1 3.47Å; F198-W209 VanDerWaalsContact CE2-CD1 3.47Å; F198-W209 AromaticContact CE2-CG 3.7Å; F198-W209 HydrophobicContact CE2-CG 3.7Å; F198-W209 HydrophobicContact CG-CB 4.2Å; F198-W209 HydrophobicContact CZ-CB 3.35Å; F198-W209 AromaticContact CZ-CD1 3.76Å; F198-W209 HydrophobicContact CZ-CD2 4.13Å; F198-W209 AromaticContact CZ-CG 3.47Å; F198-W209 HydrophobicContact CZ-CG 3.47Å; F198-W209 VanDerWaalsContact CZ-CG 3.47Å; F198-W209 PolarHBondContact N-O 2.99Å; F198-W209 PolarHBondContact O-N 3.44Å; S200-W209 PolarHBondContact OG-NE1 3.02Å
210H97.3Very high95.9Very high46 Ų4638.3 Ų38.321%0.21320%0.2CC..EExtended strand (participates in β ladder)trans-94.8134.4163.6-169-79.7000108.2D212 V213H210-D212 PolarHBondContact ND1-N 3.22Å; H210-D212 VanDerWaalsContact ND1-N 3.13Å; H210-D212 PolarHBondContact O-N 3.19Å; H210-V213 HydrophobicContact CB-CB 4.09Å; H210-V213 HydrophobicContact CB-CG2 4.07Å; H210-V213 PolarHBondContact O-N 3.1Å
211L95.7Very high95.8Very high14 Ų1438.4 Ų38.47%0.07320%0.201CC..THydrogen-bonded Turntrans-56.3-29.3-177.2-74.8170.1000112.5L91 L101 R176 F178 Q195 E196 F198L91-L211 HydrophobicContact CD2-CD1 3.66Å; L91-L211 HydrophobicContact CD2-CD2 3.92Å; L91-L211 HydrophobicContact CD2-CG 4.45Å; L101-L211 HydrophobicContact CD1-CD2 4.4Å; R176-L211 WeakPolarHBondContact CD-O 3.36Å; R176-L211 PolarHBondContact NE-O 3.06Å; F178-L211 WeakPolarHBondContact CZ-O 3.46Å; Q195-L211 WeakPolarHBondContact O-CD1 3.46Å; E196-L211 WeakPolarHBondContact O-CB 3.28Å; E196-L211 WeakPolarHBondContact O-CG 3.34Å; E196-L211 PolarHBondContact O-N 3.41Å; F198-L211 HydrophobicContact CD1-CD2 3.58Å; F198-L211 HydrophobicContact CD1-CG 4.16Å; F198-L211 HydrophobicContact CE1-CD2 4.01Å
212D95.2Very high95.6Very high83 Ų8342 Ų4244%0.44422%0.22SC..THydrogen-bonded Turntrans-94-0178.1-74.2-44.6000117.1R176 H210R176-D212 VanDerWaalsContact CZ-C 3.44Å; R176-D212 IonicContact CZ-OD1 3.45Å; R176-D212 IonicContact NE-OD1 3.26Å; R176-D212 PolarHBondContact NE-OD1 3.47Å; R176-D212 PolarHBondContact NH1-O 2.92Å; R176-D212 PolarHBondContact NH2-O 3.42Å; R176-D212 VanDerWaalsContact NH2-O 3.11Å; R176-D212 IonicContact NH2-OD1 3.67Å; R176-D212 PolarHBondContact NH2-OD1 2.97Å; H210-D212 PolarHBondContact ND1-N 3.22Å; H210-D212 VanDerWaalsContact ND1-N 3.13Å; H210-D212 PolarHBondContact O-N 3.19Å
213V95.3Very high95.5Very high49 Ų4943.8 Ų43.830%0.29723%0.229SC..EExtended strand (participates in β ladder)trans-125.3108.2-177.7-175.50000109.5F178 H210 N215 Q216F178-V213 WeakPolarHBondContact CE1-O 3.31Å; H210-V213 HydrophobicContact CB-CB 4.09Å; H210-V213 HydrophobicContact CB-CG2 4.07Å; H210-V213 PolarHBondContact O-N 3.1Å; V213-N215 VanDerWaalsContact CG1-OD1 3.31Å; V213-N215 WeakPolarHBondContact CG1-OD1 3.43Å; V213-Q216 HydrophobicContact CG1-CB 4.04Å
214S94Very high95.4Very high43 Ų4346.8 Ų46.830%0.30124%0.24SC..EExtended strand (participates in β ladder)trans-99.7-14.6-174.657.80000115.1S177S177-S214 WeakPolarHBondContact O-CB 3.41Å
215N93.1Very high95.3Very high128 Ų12847.7 Ų47.768%0.68425%0.246SC*.EExtended strand (participates in β ladder)trans-95.4-2-176.864.7-30000113.7V213V213-N215 VanDerWaalsContact CG1-OD1 3.31Å; V213-N215 WeakPolarHBondContact CG1-OD1 3.43Å
216Q94.2Very high95.2Very high120 Ų12051.6 Ų51.656%0.56128%0.28SS*.EExtended strand (participates in β ladder)trans-141.7140-177.9-62.2-179.39.800109.9V213V213-Q216 HydrophobicContact CG1-CB 4.04Å
217S95.1Very high95Very high43 Ų4354.9 Ų54.930%0.30130%0.297SS..EExtended strand (participates in β ladder)trans-137.7148.217163.20000108.7A181 L208A181-S217 WeakPolarHBondContact CB-OG 3.31Å; L208-S217 CarbonylContact O-C 3.6Å; L208-S217 WeakPolarHBondContact O-CA 3.33Å
218F95.5Very high94.8Very high96 Ų9658.5 Ų58.542%0.42132%0.315SS..EExtended strand (participates in β ladder)trans-102.9118.1175176.4-110.3000110.1N207 L208 I220 A266 L267N207-F218 CarbonylContact C-O 3.57Å; N207-F218 WeakPolarHBondContact CA-O 3.37Å; L208-F218 HydrophobicContact CB-CB 4.4Å; L208-F218 PolarHBondContact N-O 3.4Å; L208-F218 PolarHBondContact O-N 3.28Å; F218-I220 HydrophobicContact CD1-CG1 3.64Å; F218-I220 HydrophobicContact CE1-CG1 3.84Å; F218-I220 PolarHBondContact O-N 3.11Å; F218-A266 WeakPolarHBondContact CE1-O 3.44Å; F218-L267 HydrophobicContact CE1-CD2 4.49Å; F218-L267 HydrophobicContact CE2-CD2 4.25Å; F218-L267 HydrophobicContact CZ-CD2 3.68Å
219T95.6Very high94.6Very high48 Ų4864.9 Ų64.929%0.29434%0.344SS..EExtended strand (participates in β ladder)trans-74.9110176-55.30000109.6R205 I206 N207 V221 D222R205-T219 HydrophobicContact CB-CG2 4.47Å; R205-T219 HydrophobicContact CG-CG2 4.41Å; I206-T219 CarbonylContact O-C 3.54Å; I206-T219 WeakPolarHBondContact O-CA 3.31Å; N207-T219 WeakPolarHBondContact OD1-CA 3.35Å; N207-T219 WeakPolarHBondContact OD1-CB 3.22Å; N207-T219 PolarHBondContact OD1-OG1 3.04Å; T219-V221 WeakPolarHBondContact CG2-O 3.21Å; T219-D222 HydrophobicContact CG2-CB 4.14Å
220I94.9Very high94.3Very high3 Ų369.9 Ų69.92%0.01537%0.372CS..EExtended strand (participates in β ladder)trans-83.5-37.9179.8-63.3-180000111I206 L208 F218 L248 M262 C268I206-I220 PolarHBondContact O-N 2.75Å; L208-I220 HydrophobicContact CB-CD1 3.57Å; L208-I220 HydrophobicContact CB-CG1 3.91Å; L208-I220 HydrophobicContact CD1-CD1 4.11Å; L208-I220 HydrophobicContact CD2-CD1 4.12Å; L208-I220 HydrophobicContact CG-CD1 4.15Å; F218-I220 HydrophobicContact CD1-CG1 3.64Å; F218-I220 HydrophobicContact CE1-CG1 3.84Å; F218-I220 PolarHBondContact O-N 3.11Å; I220-L248 HydrophobicContact CD1-CD2 4.21Å; I220-L248 HydrophobicContact CG2-CD2 4.34Å; I220-M262 HydrophobicContact CD1-CE 3.7Å; I220-M262 HydrophobicContact CD1-SD 3.99Å; I220-C268 HydrophobicContact CG2-CB 3.61Å; I220-C268 WeakPolarHBondContact CG2-SG 3.37Å; I220-C268 PolarHBondContact O-N 3.23Å
221V94.8Very high94.1Very high3 Ų369.7 Ų69.72%0.01837%0.372CS..EExtended strand (participates in β ladder)trans-130.2131-179-179.20000108.8R205 I206 T219 L223 I235 Y250 C268R205-V221 VanDerWaalsContact CA-O 3.28Å; R205-V221 WeakPolarHBondContact CA-O 3.31Å; I206-V221 HydrophobicContact CB-CB 4Å; I206-V221 HydrophobicContact CB-CG2 4.36Å; I206-V221 HydrophobicContact CD1-CB 3.96Å; I206-V221 HydrophobicContact CD1-CG1 4.4Å; I206-V221 HydrophobicContact CD1-CG2 3.93Å; I206-V221 HydrophobicContact CG1-CB 3.98Å; I206-V221 HydrophobicContact CG1-CG2 4.41Å; I206-V221 PolarHBondContact N-O 2.69Å; I206-V221 PolarHBondContact O-N 2.93Å; T219-V221 WeakPolarHBondContact CG2-O 3.21Å; V221-L223 HydrophobicContact CG1-CD2 4.04Å; V221-L223 HydrophobicContact CG1-CG 4.05Å; V221-I235 HydrophobicContact CG1-CD1 4.36Å; V221-Y250 HydrophobicContact CG1-CE1 4.17Å; V221-Y250 HydrophobicContact CG2-CE1 4.13Å; V221-C268 HydrophobicContact CG2-CB 4Å
222D94.6Very high93.9Very high76 Ų7672.2 Ų72.241%0.40639%0.391SS..EExtended strand (participates in β ladder)trans-133.9105.1171.8-167.94.3000109.1R205 T219 K224R205-D222 HydrophobicContact CG-CB 4.27Å; R205-D222 VanDerWaalsContact CG-OD1 3.26Å; R205-D222 WeakPolarHBondContact CG-OD1 3.31Å; R205-D222 IonicContact CZ-OD1 2.91Å; R205-D222 IonicContact CZ-OD2 3.72Å; R205-D222 VanDerWaalsContact NE-CG 3.29Å; R205-D222 IonicContact NE-OD1 2.76Å; R205-D222 PolarHBondContact NE-OD1 3.16Å; R205-D222 IonicContact NE-OD2 3.27Å; R205-D222 PolarHBondContact NE-OD2 3.2Å; R205-D222 VanDerWaalsContact NE-OD2 3.15Å; R205-D222 IonicContact NH2-OD1 2.86Å; R205-D222 IonicContact NH2-OD2 3.63Å; R205-D222 PolarHBondContact NH2-OD2 3.32Å; T219-D222 HydrophobicContact CG2-CB 4.14Å; D222-K224 VanDerWaalsContact C-N 3.32Å; D222-K224 WeakPolarHBondContact OD1-CB 3Å; D222-K224 PolarHBondContact OD1-N 3.26Å; D222-K224 VanDerWaalsContact OD1-N 3.14Å
223L93.4Very high93.7Very high37 Ų3769.4 Ų69.419%0.19438%0.375CS..  trans-91.67.5176.4-59.1-174000112.3L204 V221 P225 I235 Y250L204-L223 PolarHBondContact O-N 3.49Å; V221-L223 HydrophobicContact CG1-CD2 4.04Å; V221-L223 HydrophobicContact CG1-CG 4.05Å; L223-P225 WeakPolarHBondContact O-CD 3.48Å; L223-P225 VanDerWaalsContact O-N 3.16Å; L223-I235 HydrophobicContact CD1-CD1 4Å; L223-I235 HydrophobicContact CD1-CG1 3.59Å; L223-I235 HydrophobicContact CG-CD1 4.26Å; L223-I235 HydrophobicContact CG-CG1 4.35Å; L223-Y250 HydrophobicContact CD1-CE2 4.04Å
224K94.1Very high93.8Very high101 Ų10169 Ų6944%0.43937%0.373SS..  trans-64.9116.2-178.8-175.9-176.7174.5-175.30110.4L204 D222 M228L204-K224 HydrophobicContact CD1-CB 4.14Å; L204-K224 HydrophobicContact CD1-CG 4.19Å; D222-K224 VanDerWaalsContact C-N 3.32Å; D222-K224 WeakPolarHBondContact OD1-CB 3Å; D222-K224 PolarHBondContact OD1-N 3.26Å; D222-K224 VanDerWaalsContact OD1-N 3.14Å; K224-M228 HydrophobicContact CG-SD 4.05Å
225P93.8Very high93.9Very high21 Ų2167 Ų6714%0.13636%0.359CS..  trans-69.3154.7175.830.9-36.5000110.9L223 N227 M228 D230 L231L223-P225 WeakPolarHBondContact O-CD 3.48Å; L223-P225 VanDerWaalsContact O-N 3.16Å; P225-N227 VanDerWaalsContact CB-O 3.31Å; P225-N227 WeakPolarHBondContact CB-O 3.46Å; P225-N227 WeakPolarHBondContact CG-O 3.36Å; P225-N227 PolarHBondContact O-N 2.84Å; P225-M228 HydrophobicContact CG-SD 4.44Å; P225-D230 HydrophobicContact CB-CB 4.4Å; P225-L231 HydrophobicContact CG-CB 4.25Å; P225-L231 HydrophobicContact CG-CD1 4.37Å
226P93.2Very high94.1Very high147 Ų14761.5 Ų61.596%0.95533%0.329SS*.SBendtrans-56.8-39.2174.1-24.633.8000112.6
227N93.2Very high94.2Very high68 Ų6856 Ų5636%0.36430%0.304SS..SBendtrans-111.2125.6170.1-1757.7000109.6P225 E229 D230P225-N227 VanDerWaalsContact CB-O 3.31Å; P225-N227 WeakPolarHBondContact CB-O 3.46Å; P225-N227 WeakPolarHBondContact CG-O 3.36Å; P225-N227 PolarHBondContact O-N 2.84Å; N227-E229 PolarHBondContact ND2-OE2 3.05Å; N227-E229 PolarHBondContact O-N 3.32Å; N227-E229 PolarHBondContact OD1-N 3.04Å; N227-D230 PolarHBondContact O-N 3.28Å; N227-D230 VanDerWaalsContact O-N 3.11Å
228M92Very high94.3Very high77 Ų7753.9 Ų53.938%0.37929%0.29SS..G310 helixtrans-66-17.9-179.5-72.1-60.5-56.600113.5Y184 L204 K224 P225 D230 L231Y184-M228 HydrophobicContact CE1-CE 4.48Å; Y184-M228 WeakPolarHBondContact OH-CE 3.22Å; Y184-M228 PolarHBondContact OH-SD 2.6Å; L204-M228 HydrophobicContact CD1-CE 3.98Å; L204-M228 HydrophobicContact CD1-SD 4.31Å; K224-M228 HydrophobicContact CG-SD 4.05Å; P225-M228 HydrophobicContact CG-SD 4.44Å; M228-D230 VanDerWaalsContact C-N 3.27Å; M228-L231 HydrophobicContact CE-CD2 4.18Å; M228-L231 WeakPolarHBondContact O-CB 3.45Å; M228-L231 PolarHBondContact O-N 3.39Å
229E93.3Very high94.4Very high153 Ų15350.6 Ų50.672%0.71527%0.274SS*.G310 helixtrans-69.9-25.7174.4-63175160.100112.5N227 L231N227-E229 PolarHBondContact ND2-OE2 3.05Å; N227-E229 PolarHBondContact O-N 3.32Å; N227-E229 PolarHBondContact OD1-N 3.04Å; E229-L231 PolarHBondContact O-N 3.21Å
230D92.5Very high94.5Very high111 Ų11148.8 Ų48.859%0.59426%0.262SS*.G310 helixtrans-83.39.2177.1-58.6-33.2000112.1P225 N227 M228 S232P225-D230 HydrophobicContact CB-CB 4.4Å; N227-D230 PolarHBondContact O-N 3.28Å; N227-D230 VanDerWaalsContact O-N 3.11Å; M228-D230 VanDerWaalsContact C-N 3.27Å; D230-S232 PolarHBondContact O-N 3.5Å; D230-S232 VanDerWaalsContact O-N 3.1Å
231L92.2Very high94.6Very high43 Ų4348.9 Ų48.923%0.22526%0.263CS..  trans-64114.8-179.9-179.664.5000110.2L204 P225 M228 E229 E233 V234L204-L231 HydrophobicContact CD2-CD1 3.4Å; L204-L231 HydrophobicContact CD2-CD2 4.46Å; P225-L231 HydrophobicContact CG-CB 4.25Å; P225-L231 HydrophobicContact CG-CD1 4.37Å; M228-L231 HydrophobicContact CE-CD2 4.18Å; M228-L231 WeakPolarHBondContact O-CB 3.45Å; M228-L231 PolarHBondContact O-N 3.39Å; E229-L231 PolarHBondContact O-N 3.21Å; L231-E233 VanDerWaalsContact CD1-O 3.3Å; L231-E233 WeakPolarHBondContact CD1-O 3.41Å; L231-V234 HydrophobicContact CD1-CG1 4.3Å; L231-V234 HydrophobicContact CD2-CG1 4.04Å; L231-V234 HydrophobicContact CG-CG1 4.42Å
232S91.1Very high94.6Very high66 Ų6651.5 Ų51.546%0.46228%0.28SS..  trans-116.5-20-16985.10000113.6D230 R254D230-S232 PolarHBondContact O-N 3.5Å; D230-S232 VanDerWaalsContact O-N 3.1Å; S232-R254 PolarHBondContact O-NE 2.92Å; S232-R254 PolarHBondContact O-NH2 3Å; S232-R254 PolarHBondContact OG-NH2 2.81Å
233E92.8Very high94.6Very high25 Ų2552.1 Ų52.112%0.11729%0.286CS..  trans-152.5150.4178.962-177.4-165.500110.4L231 R254 R258L231-E233 VanDerWaalsContact CD1-O 3.3Å; L231-E233 WeakPolarHBondContact CD1-O 3.41Å; E233-R254 HydrophobicContact CB-CG 3.98Å; E233-R258 IonicContact OE1-CZ 3.88Å; E233-R258 IonicContact OE1-NH1 2.8Å; E233-R258 PolarHBondContact OE1-NH1 3.03Å; E233-R258 IonicContact OE1-NH2 3.83Å; E233-R258 PolarHBondContact OE1-NH2 2.89Å; E233-R258 IonicContact OE2-CZ 3Å; E233-R258 IonicContact OE2-NH1 3.35Å; E233-R258 IonicContact OE2-NH2 3.15Å; E233-R258 PolarHBondContact OE2-NH2 3.24Å
234V95.6Very high94.7Very high41 Ų4154.7 Ų54.725%0.24830%0.297CS..  trans-126.4151.9173-63.30000110.1D203 L204 L231 T252 S253D203-V234 HydrophobicContact CB-CB 4.4Å; D203-V234 CarbonylContact O-C 3.57Å; D203-V234 VanDerWaalsContact O-CA 3.31Å; D203-V234 WeakPolarHBondContact O-CA 3.39Å; D203-V234 WeakPolarHBondContact O-CB 3.37Å; L204-V234 HydrophobicContact CD2-CG1 4.07Å; L231-V234 HydrophobicContact CD1-CG1 4.3Å; L231-V234 HydrophobicContact CD2-CG1 4.04Å; L231-V234 HydrophobicContact CG-CG1 4.42Å; V234-T252 CarbonylContact O-C 3.54Å; V234-T252 WeakPolarHBondContact O-CA 3.49Å; V234-T252 WeakPolarHBondContact O-CB 3.42Å; V234-S253 PolarHBondContact N-OG 2.88Å; V234-S253 VanDerWaalsContact N-OG 3.11Å; V234-S253 PolarHBondContact O-N 3.46Å
235I97Very high94.8Very high1 Ų152 Ų521%0.00529%0.291CS..EExtended strand (participates in β ladder)trans-75129.4172.8-54.4179.5000108.1N187 A201 D202 D203 I206 V221 L223 Y250 S251N187-I235 PolarHBondContact ND2-O 2.85Å; A201-I235 HydrophobicContact CB-CG2 4.26Å; D202-I235 WeakPolarHBondContact O-CB 3.42Å; D203-I235 PolarHBondContact O-N 2.8Å; I206-I235 HydrophobicContact CD1-CD1 4.02Å; I206-I235 HydrophobicContact CG1-CD1 3.67Å; V221-I235 HydrophobicContact CG1-CD1 4.36Å; L223-I235 HydrophobicContact CD1-CD1 4Å; L223-I235 HydrophobicContact CD1-CG1 3.59Å; L223-I235 HydrophobicContact CG-CD1 4.26Å; L223-I235 HydrophobicContact CG-CG1 4.35Å; I235-Y250 HydrophobicContact CD1-CD2 4.48Å; I235-Y250 HydrophobicContact CG1-CD2 4.2Å; I235-Y250 HydrophobicContact CG2-CD2 4.38Å; I235-S251 WeakPolarHBondContact CA-O 3.35Å
236T96.5Very high94.9Very high11 Ų1151.7 Ų51.77%0.06729%0.288CS..EExtended strand (participates in β ladder)trans-105.3-33-178.853.30000112.8S251 L294T236-S251 PolarHBondContact N-O 2.84Å; T236-S251 PolarHBondContact OG1-O 3.28Å; T236-S251 PolarHBondContact OG1-OG 2.72Å; T236-L294 WeakPolarHBondContact CB-O 3.41Å; T236-L294 WeakPolarHBondContact CG2-O 3.24Å; T236-L294 PolarHBondContact OG1-O 3.31Å
237C97Very high95Very high4 Ų446.1 Ų46.13%0.02725%0.25CC..EExtended strand (participates in β ladder)trans-158.5148.9175.4-178.50000109.7Y250 S251 D296 F297C237-Y250 CarbonylContact O-C 3.58Å; C237-Y250 VanDerWaalsContact O-CA 3.28Å; C237-Y250 WeakPolarHBondContact O-CA 3.11Å; C237-S251 WeakPolarHBondContact CB-OG 3.31Å; C237-S251 PolarHBondContact N-OG 3.2Å; C237-S251 PolarHBondContact O-N 3.46Å; C237-S251 PolarHBondContact O-OG 2.78Å; C237-D296 PolarHBondContact SG-OD1 3.25Å; C237-F297 HydrophobicContact CB-CD1 4.05Å; C237-F297 HydrophobicContact CB-CE1 4.23Å; C237-F297 WeakPolarHBondContact O-CE1 3.42Å
238S97.3Very high95.1Very high0 Ų042.9 Ų42.90%023%0.232CC..EExtended strand (participates in β ladder)trans-137.1144171.5-177.50000111.3S188 L199 A249S188-S238 PolarHBondContact OG-N 2.85Å; S188-S238 PolarHBondContact OG-O 3.21Å; L199-S238 WeakPolarHBondContact CD1-O 3.48Å; S238-A249 VanDerWaalsContact CA-O 3.31Å; S238-A249 WeakPolarHBondContact CA-O 3.44Å; S238-A249 PolarHBondContact OG-O 2.95Å
239R97.6Very high95.4Very high27 Ų2739.2 Ų39.210%0.10221%0.214CC..EExtended strand (participates in β ladder)trans-147.7150.5-179.3-60.9-170.3-174.2-74.7-5.7112.4L248 A249 D296 F297 R298 F299R239-L248 WeakPolarHBondContact O-CA 3.49Å; R239-A249 PolarHBondContact N-O 2.9Å; R239-A249 PolarHBondContact O-N 2.86Å; R239-D296 IonicContact CZ-OD1 3.38Å; R239-D296 IonicContact NE-OD1 2.92Å; R239-D296 IonicContact NH2-OD1 3.52Å; R239-D296 PolarHBondContact NH2-OD1 2.91Å; R239-D296 IonicContact NH2-OD2 2.82Å; R239-F297 HydrophobicContact CB-CE2 4.18Å; R239-F297 HydrophobicContact CB-CZ 3.79Å; R239-F297 VanDerWaalsContact CD-O 3.24Å; R239-F297 WeakPolarHBondContact CD-O 3.05Å; R239-F297 HydrophobicContact CG-CE1 4.33Å; R239-F297 HydrophobicContact CG-CZ 4.03Å; R239-F297 PolarHBondContact NE-O 2.98Å; R239-R298 VanDerWaalsContact CZ-NE 3.29Å; R239-R298 VanDerWaalsContact NH1-NH1 3.19Å; R239-R298 VanDerWaalsContact NH2-NE 3.18Å; R239-R298 VanDerWaalsContact NH2-NH2 3.19Å; R239-F299 HydrophobicContact CB-CD2 4.22Å; R239-F299 HydrophobicContact CB-CE2 4.15Å
240F97.5Very high95.6Very high9 Ų932 Ų324%0.03918%0.181CC..EExtended strand (participates in β ladder)trans-79.8152.9167.6-82.6-63.7000111.3S190 N192 L199 L208 L248 M262 F299S190-F240 WeakPolarHBondContact O-CD2 3.37Å; S190-F240 PolarHBondContact OG-N 2.61Å; S190-F240 VanDerWaalsContact OG-N 3.1Å; N192-F240 HydrophobicContact CB-CD1 4.46Å; N192-F240 HydrophobicContact CB-CD2 3.65Å; N192-F240 HydrophobicContact CB-CE1 4.48Å; N192-F240 HydrophobicContact CB-CE2 3.65Å; N192-F240 HydrophobicContact CB-CG 4.08Å; N192-F240 HydrophobicContact CB-CZ 4.1Å; L199-F240 HydrophobicContact CB-CD2 4.29Å; L199-F240 HydrophobicContact CB-CE2 3.65Å; L199-F240 HydrophobicContact CB-CZ 4.13Å; L199-F240 HydrophobicContact CD2-CD1 4.27Å; L199-F240 HydrophobicContact CD2-CD2 3.52Å; L199-F240 HydrophobicContact CD2-CE1 4.32Å; L199-F240 HydrophobicContact CD2-CE2 3.61Å; L199-F240 HydrophobicContact CD2-CG 3.87Å; L199-F240 HydrophobicContact CD2-CZ 4Å; L199-F240 HydrophobicContact CG-CD2 3.82Å; L199-F240 HydrophobicContact CG-CE2 3.72Å; L199-F240 HydrophobicContact CG-CZ 4.43Å; L208-F240 HydrophobicContact CD1-CE2 4.29Å; L208-F240 HydrophobicContact CD1-CZ 3.69Å; F240-L248 HydrophobicContact CD1-CB 3.84Å; F240-L248 HydrophobicContact CE1-CB 4.02Å; F240-L248 HydrophobicContact CE1-CD2 4.17Å; F240-M262 HydrophobicContact CE1-SD 3.91Å; F240-M262 HydrophobicContact CZ-SD 4.45Å; F240-F299 VanDerWaalsContact O-CD2 3.24Å; F240-F299 WeakPolarHBondContact O-CD2 3.3Å; F240-F299 WeakPolarHBondContact O-CE2 3.34Å
241H97Very high95.8Very high5 Ų526.8 Ų26.82%0.02315%0.152CC..  trans-66.2136.7168-171.1-93.4000109.9V243 H244 I247 F299 G303H241-V243 PolarHBondContact ND1-N 2.83Å; H241-V243 PolarHBondContact O-N 2.91Å; H241-V243 VanDerWaalsContact O-N 3.13Å; H241-H244 HydrophobicContact CB-CB 4.14Å; H241-H244 AromaticContact CE1-CD2 3.23Å; H241-H244 PolarHBondContact CE1-CD2 2.89Å; H241-H244 AromaticContact CE1-CG 3.9Å; H241-H244 AromaticContact CE1-NE2 3.99Å; H241-H244 WeakPolarHBondContact ND1-CB 3.45Å; H241-H244 AromaticContact ND1-CD2 3.32Å; H241-H244 PolarHBondContact ND1-CD2 3.15Å; H241-H244 VanDerWaalsContact ND1-CD2 3.32Å; H241-H244 AromaticContact ND1-CG 3.55Å; H241-H244 PolarHBondContact ND1-N 2.64Å; H241-H244 AromaticContact NE2-CD2 3.93Å; H241-I247 HydrophobicContact CB-CB 3.78Å; H241-I247 HydrophobicContact CB-CG2 3.96Å; H241-I247 WeakPolarHBondContact CB-O 3Å; H241-I247 PolarHBondContact N-O 2.66Å; H241-F299 HydrophobicContact CB-CZ 4.49Å; H241-F299 AromaticContact CD2-CD1 3.73Å; H241-F299 AromaticContact CD2-CE1 3.77Å; H241-G303 WeakPolarHBondContact NE2-CA 3.27Å; H241-G303 PolarHBondContact NE2-O 3.36Å
242P94.9Very high95.9Very high59 Ų5924.7 Ų24.738%0.38314%0.142SC..SBendtrans-62.9-25.6-17423-34.2000113.8S193 F299S193-P242 WeakPolarHBondContact CB-O 3.38Å; P242-F299 HydrophobicContact CG-CB 4.2Å
243V94.5Very high96.1Very high89 Ų8923 Ų2354%0.53913%0.13SC..SBendtrans-112.8-35.6-176.8-177.30000112.6S193 H241S193-V243 PolarHBondContact OG-O 2.8Å; S193-V243 VanDerWaalsContact OG-O 3.12Å; H241-V243 PolarHBondContact ND1-N 2.83Å; H241-V243 PolarHBondContact O-N 2.91Å; H241-V243 VanDerWaalsContact O-N 3.13Å
244H95.8Very high96.1Very high90 Ų9027.9 Ų27.942%0.41715%0.147SC..  trans-104.1103.3-165-66.9-49.8000109.4H241 N246 I247H241-H244 HydrophobicContact CB-CB 4.14Å; H241-H244 AromaticContact CE1-CD2 3.23Å; H241-H244 PolarHBondContact CE1-CD2 2.89Å; H241-H244 AromaticContact CE1-CG 3.9Å; H241-H244 AromaticContact CE1-NE2 3.99Å; H241-H244 WeakPolarHBondContact ND1-CB 3.45Å; H241-H244 AromaticContact ND1-CD2 3.32Å; H241-H244 PolarHBondContact ND1-CD2 3.15Å; H241-H244 VanDerWaalsContact ND1-CD2 3.32Å; H241-H244 AromaticContact ND1-CG 3.55Å; H241-H244 PolarHBondContact ND1-N 2.64Å; H241-H244 AromaticContact NE2-CD2 3.93Å; H244-N246 PolarHBondContact O-N 3.1Å; H244-I247 HydrophobicContact CB-CB 4.09Å; H244-I247 HydrophobicContact CB-CD1 3.79Å; H244-I247 HydrophobicContact CB-CG1 3.9Å; H244-I247 PolarHBondContact O-N 2.96Å
245C96.3Very high96Very high45 Ų4526.2 Ų26.230%0.30414%0.138SC..THydrogen-bonded Turntrans-63.1-19-170.861.40000115.2N192 S193 D194N192-C245 PolarHBondContact ND2-O 3.22Å; N192-C245 WeakPolarHBondContact OD1-CA 3.41Å; N192-C245 WeakPolarHBondContact OD1-CB 3.38Å; N192-C245 PolarHBondContact OD1-O 3.45Å; S193-C245 WeakPolarHBondContact OG-CA 3.36Å; S193-C245 PolarHBondContact OG-N 2.91Å; D194-C245 HydrophobicContact CB-CB 4.22Å
246N95.2Very high95.8Very high15 Ų1527.2 Ų27.28%0.0814%0.143CC..THydrogen-bonded Turntrans-92.7-12.2179.259.9-70.4000114H244 D261 M262 R263H244-N246 PolarHBondContact O-N 3.1Å; N246-D261 VanDerWaalsContact ND2-CG 3.28Å; N246-D261 PolarHBondContact ND2-OD1 2.89Å; N246-D261 PolarHBondContact ND2-OD2 3.09Å; N246-D261 WeakPolarHBondContact O-CA 3.47Å; N246-M262 HydrophobicContact CB-CB 4.45Å; N246-M262 WeakPolarHBondContact O-CB 3.34Å; N246-M262 WeakPolarHBondContact O-CG 3.36Å; N246-M262 PolarHBondContact O-N 2.82Å; N246-R263 HydrophobicContact CB-CG 3.66Å; N246-R263 PolarHBondContact OD1-NH2 2.72Å
247I95.8Very high95.9Very high29 Ų2926.8 Ų26.815%0.14914%0.141CC..EExtended strand (participates in β ladder)trans-99.4129.2-176.2-59.9-178.9000109.1H241 H244 L259 C260 M319H241-I247 HydrophobicContact CB-CB 3.78Å; H241-I247 HydrophobicContact CB-CG2 3.96Å; H241-I247 WeakPolarHBondContact CB-O 3Å; H241-I247 PolarHBondContact N-O 2.66Å; H244-I247 HydrophobicContact CB-CB 4.09Å; H244-I247 HydrophobicContact CB-CD1 3.79Å; H244-I247 HydrophobicContact CB-CG1 3.9Å; H244-I247 PolarHBondContact O-N 2.96Å; I247-L259 HydrophobicContact CG2-CD1 3.59Å; I247-L259 HydrophobicContact CG2-CG 4.14Å; I247-C260 WeakPolarHBondContact CA-O 3.35Å; I247-M319 HydrophobicContact CG2-CE 4.39Å
248L95.9Very high95.8Very high0 Ų028.1 Ų28.10%015%0.145CC..EExtended strand (participates in β ladder)trans-135.2157.717169.494.5000109.7L199 I220 R239 F240 C260 M262L199-L248 HydrophobicContact CD2-CB 4.47Å; I220-L248 HydrophobicContact CD1-CD2 4.21Å; I220-L248 HydrophobicContact CG2-CD2 4.34Å; R239-L248 WeakPolarHBondContact O-CA 3.49Å; F240-L248 HydrophobicContact CD1-CB 3.84Å; F240-L248 HydrophobicContact CE1-CB 4.02Å; F240-L248 HydrophobicContact CE1-CD2 4.17Å; L248-C260 HydrophobicContact CD1-CB 3.84Å; L248-C260 HydrophobicContact CG-CB 3.91Å; L248-C260 PolarHBondContact N-O 3.04Å; L248-C260 PolarHBondContact O-N 3.07Å; L248-M262 HydrophobicContact CD2-CG 3.84Å; L248-M262 HydrophobicContact CD2-SD 3.85Å
249A97Very high95.8Very high0 Ų028.9 Ų28.90%015%0.149CC..EExtended strand (participates in β ladder)trans-130.4157.6170.500000110.9S238 R239 I257 R258 L259 F297 F299S238-A249 VanDerWaalsContact CA-O 3.31Å; S238-A249 WeakPolarHBondContact CA-O 3.44Å; S238-A249 PolarHBondContact OG-O 2.95Å; R239-A249 PolarHBondContact N-O 2.9Å; R239-A249 PolarHBondContact O-N 2.86Å; A249-I257 HydrophobicContact CB-CG2 3.95Å; A249-R258 CarbonylContact C-O 3.55Å; A249-R258 WeakPolarHBondContact CA-O 3.07Å; A249-L259 HydrophobicContact CB-CD1 4.01Å; A249-F297 HydrophobicContact CB-CE2 3.75Å; A249-F297 HydrophobicContact CB-CZ 3.72Å; A249-F297 WeakPolarHBondContact O-CZ 3.39Å; A249-F299 HydrophobicContact CB-CE2 4.08Å; A249-F299 HydrophobicContact CB-CZ 3.59Å
250Y97.2Very high95.7Very high3 Ų327.7 Ų27.71%0.01214%0.144CC..EExtended strand (participates in β ladder)trans-140.6145.3167.268-89.7000111.2I206 V221 L223 I235 C237 T252 I257 R258I206-Y250 HydrophobicContact CD1-CD1 3.71Å; I206-Y250 HydrophobicContact CD1-CE1 4.49Å; I206-Y250 HydrophobicContact CD1-CG 3.72Å; V221-Y250 HydrophobicContact CG1-CE1 4.17Å; V221-Y250 HydrophobicContact CG2-CE1 4.13Å; L223-Y250 HydrophobicContact CD1-CE2 4.04Å; I235-Y250 HydrophobicContact CD1-CD2 4.48Å; I235-Y250 HydrophobicContact CG1-CD2 4.2Å; I235-Y250 HydrophobicContact CG2-CD2 4.38Å; C237-Y250 CarbonylContact O-C 3.58Å; C237-Y250 VanDerWaalsContact O-CA 3.28Å; C237-Y250 WeakPolarHBondContact O-CA 3.11Å; Y250-T252 HydrophobicContact CD2-CG2 4.05Å; Y250-T252 HydrophobicContact CE2-CG2 3.9Å; Y250-I257 CarbonylContact O-C 3.59Å; Y250-I257 WeakPolarHBondContact O-CA 3.29Å; Y250-R258 HydrophobicContact CD1-CB 4.21Å; Y250-R258 HydrophobicContact CE1-CB 3.77Å; Y250-R258 HydrophobicContact CE2-CB 4.09Å; Y250-R258 HydrophobicContact CE2-CG 4.38Å; Y250-R258 VanDerWaalsContact CZ-CD 3.41Å; Y250-R258 PolarHBondContact N-O 3.33Å; Y250-R258 PolarHBondContact O-N 3.19Å; Y250-R258 WeakPolarHBondContact OH-CD 3.3Å; Y250-R258 PolarHBondContact OH-NH1 3.17Å
251S97.1Very high95.6Very high0 Ų029.4 Ų29.40%015%0.154CC..EExtended strand (participates in β ladder)trans-100.8152.7177.555.40000110.5I235 T236 C237 L256 F297I235-S251 WeakPolarHBondContact CA-O 3.35Å; T236-S251 PolarHBondContact N-O 2.84Å; T236-S251 PolarHBondContact OG1-O 3.28Å; T236-S251 PolarHBondContact OG1-OG 2.72Å; C237-S251 WeakPolarHBondContact CB-OG 3.31Å; C237-S251 PolarHBondContact N-OG 3.2Å; C237-S251 PolarHBondContact O-N 3.46Å; C237-S251 PolarHBondContact O-OG 2.78Å; S251-L256 CarbonylContact C-O 3.54Å; S251-L256 WeakPolarHBondContact CA-O 3.41Å; S251-F297 WeakPolarHBondContact OG-CD1 2.91Å
252T95.3Very high95.4Very high0 Ų031.6 Ų31.60%017%0.165CC..EExtended strand (participates in β ladder)trans-124.1163.8-179.374.80000112.7V234 Y250 R254 G255 L256V234-T252 CarbonylContact O-C 3.54Å; V234-T252 WeakPolarHBondContact O-CA 3.49Å; V234-T252 WeakPolarHBondContact O-CB 3.42Å; Y250-T252 HydrophobicContact CD2-CG2 4.05Å; Y250-T252 HydrophobicContact CE2-CG2 3.9Å; T252-R254 PolarHBondContact O-N 2.75Å; T252-R254 VanDerWaalsContact O-N 3.07Å; T252-R254 PolarHBondContact OG1-N 2.93Å; T252-G255 PolarHBondContact O-N 2.81Å; T252-L256 PolarHBondContact N-O 2.79Å
253S94.4Very high95.4Very high30 Ų3037.6 Ų37.621%0.2118%0.18CC..THydrogen-bonded Turntrans-66-3.117464.50000114.6V234 S293V234-S253 PolarHBondContact N-OG 2.88Å; V234-S253 VanDerWaalsContact N-OG 3.11Å; V234-S253 PolarHBondContact O-N 3.46Å; S253-S293 WeakPolarHBondContact CA-OG 3.37Å; S253-S293 WeakPolarHBondContact O-CA 3.1Å; S253-S293 WeakPolarHBondContact O-CB 3.29Å
254R92.9Very high95.2Very high128 Ų12841.3 Ų41.348%0.48319%0.185SC..THydrogen-bonded Turntrans-96.31.5176.4-71.3-173.6168.1-169.6-14.8113.8S232 E233 T252 L256S232-R254 PolarHBondContact O-NE 2.92Å; S232-R254 PolarHBondContact O-NH2 3Å; S232-R254 PolarHBondContact OG-NH2 2.81Å; E233-R254 HydrophobicContact CB-CG 3.98Å; T252-R254 PolarHBondContact O-N 2.75Å; T252-R254 VanDerWaalsContact O-N 3.07Å; T252-R254 PolarHBondContact OG1-N 2.93Å; R254-L256 HydrophobicContact CB-CD1 4.41Å; R254-L256 HydrophobicContact CB-CG 4.38Å
255G93.2Very high94.9Very high5 Ų541.1 Ų41.15%0.05218%0.181CC..SBendtrans85.918.1-178.300000115T252 A292T252-G255 PolarHBondContact O-N 2.81Å; G255-A292 WeakPolarHBondContact CA-O 2.97Å; G255-A292 PolarHBondContact N-O 2.83Å
256L94.5Very high94.3Very high23 Ų2342.6 Ų42.612%0.1220%0.197CC..  trans-108.5145.3-177.8-55173.9000110.8S251 T252 R254 V274 E276S251-L256 CarbonylContact C-O 3.54Å; S251-L256 WeakPolarHBondContact CA-O 3.41Å; T252-L256 PolarHBondContact N-O 2.79Å; R254-L256 HydrophobicContact CB-CD1 4.41Å; R254-L256 HydrophobicContact CB-CG 4.38Å; L256-V274 HydrophobicContact CB-CG1 4.24Å; L256-V274 HydrophobicContact CD2-CG1 4.18Å; L256-E276 HydrophobicContact CD2-CB 3.57Å; L256-E276 HydrophobicContact CD2-CG 3.47Å; L256-E276 VanDerWaalsContact CD2-CG 3.47Å
257I97.1Very high94Very high2 Ų246.3 Ų46.31%0.0122%0.216CC..EExtended strand (participates in β ladder)trans-114126.1164.6-55.7174.5000108.3A249 Y250 V274 F275 L294 F297 A308A249-I257 HydrophobicContact CB-CG2 3.95Å; Y250-I257 CarbonylContact O-C 3.59Å; Y250-I257 WeakPolarHBondContact O-CA 3.29Å; I257-V274 CarbonylContact O-C 3.59Å; I257-V274 WeakPolarHBondContact O-CA 3.29Å; I257-F275 HydrophobicContact CB-CB 4.1Å; I257-F275 HydrophobicContact CB-CD2 3.89Å; I257-F275 HydrophobicContact CB-CG 4.42Å; I257-F275 HydrophobicContact CG2-CD2 3.98Å; I257-F275 PolarHBondContact N-O 3.22Å; I257-F275 VanDerWaalsContact N-O 3.16Å; I257-F275 WeakPolarHBondContact O-CD2 3.43Å; I257-F275 PolarHBondContact O-N 2.96Å; I257-L294 HydrophobicContact CD1-CD1 4.06Å; I257-L294 HydrophobicContact CG1-CD1 3.49Å; I257-L294 VanDerWaalsContact CG1-CD1 3.49Å; I257-F297 HydrophobicContact CD1-CB 3.9Å; I257-F297 HydrophobicContact CD1-CD2 4.44Å; I257-F297 HydrophobicContact CD1-CG 4.2Å; I257-A308 HydrophobicContact CD1-CB 3.65Å
258R96.2Very high93.5Very high32 Ų3245 Ų4512%0.12121%0.209CC..EExtended strand (participates in β ladder)trans-105.9120.5177.7-73176.1-176.8150.88.5109.5E233 A249 Y250 H271 V274E233-R258 IonicContact OE1-CZ 3.88Å; E233-R258 IonicContact OE1-NH1 2.8Å; E233-R258 PolarHBondContact OE1-NH1 3.03Å; E233-R258 IonicContact OE1-NH2 3.83Å; E233-R258 PolarHBondContact OE1-NH2 2.89Å; E233-R258 IonicContact OE2-CZ 3Å; E233-R258 IonicContact OE2-NH1 3.35Å; E233-R258 IonicContact OE2-NH2 3.15Å; E233-R258 PolarHBondContact OE2-NH2 3.24Å; A249-R258 CarbonylContact C-O 3.55Å; A249-R258 WeakPolarHBondContact CA-O 3.07Å; Y250-R258 HydrophobicContact CD1-CB 4.21Å; Y250-R258 HydrophobicContact CE1-CB 3.77Å; Y250-R258 HydrophobicContact CE2-CB 4.09Å; Y250-R258 HydrophobicContact CE2-CG 4.38Å; Y250-R258 VanDerWaalsContact CZ-CD 3.41Å; Y250-R258 PolarHBondContact N-O 3.33Å; Y250-R258 PolarHBondContact O-N 3.19Å; Y250-R258 WeakPolarHBondContact OH-CD 3.3Å; Y250-R258 PolarHBondContact OH-NH1 3.17Å; R258-H271 HydrophobicContact CB-CB 3.92Å; R258-H271 HydrophobicContact CG-CB 4.13Å; R258-V274 HydrophobicContact CG-CG2 4.31Å
259L96Very high92.7Very high16 Ų1649.7 Ų49.78%0.08423%0.234CC..EExtended strand (participates in β ladder)trans-90.3134.4173.9-16570.3000109.6I247 A249 H271 V272 L273 F275 F299 M319I247-L259 HydrophobicContact CG2-CD1 3.59Å; I247-L259 HydrophobicContact CG2-CG 4.14Å; A249-L259 HydrophobicContact CB-CD1 4.01Å; L259-H271 CarbonylContact O-C 3.52Å; L259-H271 WeakPolarHBondContact O-CA 3.33Å; L259-H271 WeakPolarHBondContact O-CB 3.42Å; L259-V272 PolarHBondContact O-N 2.93Å; L259-L273 HydrophobicContact CB-CB 4.14Å; L259-L273 HydrophobicContact CD2-CB 4.3Å; L259-L273 PolarHBondContact N-O 3.13Å; L259-F275 HydrophobicContact CB-CE2 4.06Å; L259-F299 HydrophobicContact CD1-CE1 4.27Å; L259-F299 HydrophobicContact CD1-CZ 4.22Å; L259-M319 HydrophobicContact CD1-CE 3.97Å; L259-M319 HydrophobicContact CD2-CE 4.06Å
260C95.5Very high92Very high1 Ų153.8 Ų53.81%0.00726%0.256CS..EExtended strand (participates in β ladder)trans-127.9143.8-176.8-65.20000110.3I247 L248 C268I247-C260 WeakPolarHBondContact CA-O 3.35Å; L248-C260 HydrophobicContact CD1-CB 3.84Å; L248-C260 HydrophobicContact CG-CB 3.91Å; L248-C260 PolarHBondContact N-O 3.04Å; L248-C260 PolarHBondContact O-N 3.07Å; C260-C268 HydrophobicContact CB-CB 3.68Å
261D95.1Very high91.5Very high45 Ų4557.6 Ų57.624%0.24127%0.274CS..EExtended strand (participates in β ladder)trans-120112.5174-172.9-16.3000110.1N246 R263 Y264 R265 V272N246-D261 VanDerWaalsContact ND2-CG 3.28Å; N246-D261 PolarHBondContact ND2-OD1 2.89Å; N246-D261 PolarHBondContact ND2-OD2 3.09Å; N246-D261 WeakPolarHBondContact O-CA 3.47Å; D261-R263 PolarHBondContact O-N 2.97Å; D261-R263 WeakPolarHBondContact OD1-CB 3.42Å; D261-R263 PolarHBondContact OD1-N 3.11Å; D261-Y264 WeakPolarHBondContact O-CB 3.49Å; D261-Y264 PolarHBondContact O-N 3.27Å; D261-Y264 VanDerWaalsContact O-N 3.09Å; D261-R265 PolarHBondContact O-N 3.26Å; D261-V272 HydrophobicContact CB-CG2 3.75Å
262M94.1Very high91.2Very high51 Ų5161.6 Ų61.625%0.25130%0.298SS..THydrogen-bonded Turntrans-66.8-17.7-179.8-63.5176.761.800113.6L208 I220 F240 N246 L248 R265L208-M262 HydrophobicContact CD1-CE 4.45Å; L208-M262 HydrophobicContact CD2-CE 3.79Å; I220-M262 HydrophobicContact CD1-CE 3.7Å; I220-M262 HydrophobicContact CD1-SD 3.99Å; F240-M262 HydrophobicContact CE1-SD 3.91Å; F240-M262 HydrophobicContact CZ-SD 4.45Å; N246-M262 HydrophobicContact CB-CB 4.45Å; N246-M262 WeakPolarHBondContact O-CB 3.34Å; N246-M262 WeakPolarHBondContact O-CG 3.36Å; N246-M262 PolarHBondContact O-N 2.82Å; L248-M262 HydrophobicContact CD2-CG 3.84Å; L248-M262 HydrophobicContact CD2-SD 3.85Å; M262-R265 CarbonylContact C-O 3.57Å
263R94Very high91.1Very high185 Ų18564 Ų6470%0.69831%0.311SS*.THydrogen-bonded Turntrans-80.4-29.9172.7-68.7173.2-174.4173.65111.8N246 D261N246-R263 HydrophobicContact CB-CG 3.66Å; N246-R263 PolarHBondContact OD1-NH2 2.72Å; D261-R263 PolarHBondContact O-N 2.97Å; D261-R263 WeakPolarHBondContact OD1-CB 3.42Å; D261-R263 PolarHBondContact OD1-N 3.11Å
264Y90.4Very high91.1Very high167 Ų16764 Ų6466%0.65531%0.309SS*.THydrogen-bonded Turntrans-72.8-42.5179.1-171.1-109.5000110.9D261D261-Y264 WeakPolarHBondContact O-CB 3.49Å; D261-Y264 PolarHBondContact O-N 3.27Å; D261-Y264 VanDerWaalsContact O-N 3.09Å
265R88.8Confident91.2Very high87 Ų8758 Ų5833%0.32829%0.287SS..  trans-144.3140.4175.4-64.8-178.9177-162.40.6111.9D261 M262 L267 D269 N270D261-R265 PolarHBondContact O-N 3.26Å; M262-R265 CarbonylContact C-O 3.57Å; R265-L267 VanDerWaalsContact C-N 3.31Å; R265-L267 WeakPolarHBondContact CB-O 3.46Å; R265-L267 PolarHBondContact O-N 2.87Å; R265-D269 WeakPolarHBondContact CD-OD1 3.39Å; R265-D269 IonicContact CZ-OD1 3.86Å; R265-D269 IonicContact NH1-OD1 2.83Å; R265-D269 PolarHBondContact NH1-OD1 3.42Å; R265-D269 IonicContact NH1-OD2 3.52Å; R265-N270 PolarHBondContact NH1-ND2 2.73Å; R265-N270 PolarHBondContact NH2-ND2 3.31Å
266A84.6Confident91.2Very high76 Ų7662.6 Ų62.663%0.62831%0.307SS*.SBendtrans-63.1-38.8173.300000112F218F218-A266 WeakPolarHBondContact CE1-O 3.44Å
267L88.9Confident91.1Very high92 Ų9261.8 Ų61.848%0.48230%0.303SS..SBendtrans-100124.5169.4-61175.4000107.8F218 R265 D269F218-L267 HydrophobicContact CE1-CD2 4.49Å; F218-L267 HydrophobicContact CE2-CD2 4.25Å; F218-L267 HydrophobicContact CZ-CD2 3.68Å; R265-L267 VanDerWaalsContact C-N 3.31Å; R265-L267 WeakPolarHBondContact CB-O 3.46Å; R265-L267 PolarHBondContact O-N 2.87Å; L267-D269 PolarHBondContact O-N 2.94Å
268C84.6Confident90.6Very high2 Ų264.6 Ų64.61%0.01432%0.321CS..  trans-87.547.6178.3-60.60000110.5I220 V221 C260 N270I220-C268 HydrophobicContact CG2-CB 3.61Å; I220-C268 WeakPolarHBondContact CG2-SG 3.37Å; I220-C268 PolarHBondContact O-N 3.23Å; V221-C268 HydrophobicContact CG2-CB 4Å; C260-C268 HydrophobicContact CB-CB 3.68Å; C268-N270 VanDerWaalsContact C-N 3.32Å
269D79.7Confident90.1Very high98 Ų9865.4 Ų65.452%0.52433%0.332SS..  trans-64.6-38.4178.960.6-17.1000111.7R265 L267R265-D269 WeakPolarHBondContact CD-OD1 3.39Å; R265-D269 IonicContact CZ-OD1 3.86Å; R265-D269 IonicContact NH1-OD1 2.83Å; R265-D269 PolarHBondContact NH1-OD1 3.42Å; R265-D269 IonicContact NH1-OD2 3.52Å; L267-D269 PolarHBondContact O-N 2.94Å
270N82.1Confident89.3Confident87 Ų8766.4 Ų66.447%0.46534%0.337SS..SBendtrans-102.7134.3169.9-68.8-10.2000110.3R265 C268R265-N270 PolarHBondContact NH1-ND2 2.73Å; R265-N270 PolarHBondContact NH2-ND2 3.31Å; C268-N270 VanDerWaalsContact C-N 3.32Å
271H86.4Confident88.3Confident83 Ų8370.3 Ų70.338%0.38436%0.364SS..  trans-73.1152.1169.454-97.5000110.4R258 L259 V274R258-H271 HydrophobicContact CB-CB 3.92Å; R258-H271 HydrophobicContact CG-CB 4.13Å; L259-H271 CarbonylContact O-C 3.52Å; L259-H271 WeakPolarHBondContact O-CA 3.33Å; L259-H271 WeakPolarHBondContact O-CB 3.42Å; H271-V274 HydrophobicContact CB-CG2 4.4Å; H271-V274 WeakPolarHBondContact CD2-CG2 3.27Å; H271-V274 VanDerWaalsContact CE1-CG2 3.42Å; H271-V274 WeakPolarHBondContact CE1-CG2 3.37Å; H271-V274 VanDerWaalsContact CG-CG2 3.46Å; H271-V274 WeakPolarHBondContact NE2-CG2 3.3Å
272V90.6Very high87Confident83 Ų8374.8 Ų74.850%0.50338%0.384SS..SBendtrans-80.7-41.7170.5176.90000110.1L259 D261L259-V272 PolarHBondContact O-N 2.93Å; D261-V272 HydrophobicContact CB-CG2 3.75Å
273L93.4Very high85.6Confident51 Ų5175.2 Ų75.227%0.26739%0.387SS..EExtended strand (participates in β ladder)trans-142.8143.8-179.9-175.763.5000109.4L259 F275 M319L259-L273 HydrophobicContact CB-CB 4.14Å; L259-L273 HydrophobicContact CD2-CB 4.3Å; L259-L273 PolarHBondContact N-O 3.13Å; L273-F275 HydrophobicContact CD2-CE1 3.82Å; L273-F275 HydrophobicContact CD2-CE2 4.31Å; L273-F275 HydrophobicContact CD2-CZ 3.59Å; L273-F275 HydrophobicContact CG-CE1 4.49Å; L273-F275 HydrophobicContact CG-CZ 4.24Å; L273-M319 WeakPolarHBondContact CD2-O 3.39Å
274V94.7Very high84.3Confident30 Ų3074.5 Ų74.518%0.18240%0.396CS..EExtended strand (participates in β ladder)trans-113.4137169.5-171.60000108.2L256 I257 R258 H271 E276 G322L256-V274 HydrophobicContact CB-CG1 4.24Å; L256-V274 HydrophobicContact CD2-CG1 4.18Å; I257-V274 CarbonylContact O-C 3.59Å; I257-V274 WeakPolarHBondContact O-CA 3.29Å; R258-V274 HydrophobicContact CG-CG2 4.31Å; H271-V274 HydrophobicContact CB-CG2 4.4Å; H271-V274 WeakPolarHBondContact CD2-CG2 3.27Å; H271-V274 VanDerWaalsContact CE1-CG2 3.42Å; H271-V274 WeakPolarHBondContact CE1-CG2 3.37Å; H271-V274 VanDerWaalsContact CG-CG2 3.46Å; H271-V274 WeakPolarHBondContact NE2-CG2 3.3Å; V274-E276 HydrophobicContact CG1-CB 4.35Å; V274-G322 CarbonylContact O-C 3.58Å; V274-G322 VanDerWaalsContact O-CA 3.3Å; V274-G322 WeakPolarHBondContact O-CA 3.46Å; V274-G322 VanDerWaalsContact O-O 3.11Å
275F95.8Very high83.8Confident1 Ų168.8 Ų68.80%0.00439%0.388CS..EExtended strand (participates in β ladder)trans-98.2109.3166.5-55.1-85.4000107.5I257 L259 L273 L306 W317 D318 G322I257-F275 HydrophobicContact CB-CB 4.1Å; I257-F275 HydrophobicContact CB-CD2 3.89Å; I257-F275 HydrophobicContact CB-CG 4.42Å; I257-F275 HydrophobicContact CG2-CD2 3.98Å; I257-F275 PolarHBondContact N-O 3.22Å; I257-F275 VanDerWaalsContact N-O 3.16Å; I257-F275 WeakPolarHBondContact O-CD2 3.43Å; I257-F275 PolarHBondContact O-N 2.96Å; L259-F275 HydrophobicContact CB-CE2 4.06Å; L273-F275 HydrophobicContact CD2-CE1 3.82Å; L273-F275 HydrophobicContact CD2-CE2 4.31Å; L273-F275 HydrophobicContact CD2-CZ 3.59Å; L273-F275 HydrophobicContact CG-CE1 4.49Å; L273-F275 HydrophobicContact CG-CZ 4.24Å; F275-L306 HydrophobicContact CD2-CD1 3.85Å; F275-L306 HydrophobicContact CE1-CD1 4.14Å; F275-L306 HydrophobicContact CE2-CD1 3.37Å; F275-L306 HydrophobicContact CG-CD1 4.4Å; F275-L306 HydrophobicContact CZ-CD1 3.55Å; F275-W317 HydrophobicContact CB-CD2 3.84Å; F275-W317 HydrophobicContact CB-CE3 3.66Å; F275-W317 HydrophobicContact CB-CG 4.43Å; F275-W317 HydrophobicContact CB-CH2 4.28Å; F275-W317 HydrophobicContact CB-CZ2 4.44Å; F275-W317 HydrophobicContact CB-CZ3 3.86Å; F275-W317 HydrophobicContact CD1-CB 3.93Å; F275-W317 HydrophobicContact CD1-CD2 4.07Å; F275-W317 AromaticContact CD1-CE3 3.69Å; F275-W317 HydrophobicContact CD1-CE3 3.69Å; F275-W317 HydrophobicContact CD1-CG 4.2Å; F275-W317 HydrophobicContact CD1-CZ3 4.48Å; F275-W317 HydrophobicContact CE1-CB 4.35Å; F275-W317 HydrophobicContact CG-CD2 4.32Å; F275-W317 HydrophobicContact CG-CE3 4.14Å; F275-D318 WeakPolarHBondContact CE1-O 3.44Å; F275-G322 WeakPolarHBondContact CA-O 3.37Å
276E93.1Very high83.7Confident102 Ų10270.9 Ų70.948%0.47740%0.4SS..  trans-127.7129.8-177.6179.7168.2-167.500109.8L256 V274 P278 W317 G322 D323L256-E276 HydrophobicContact CD2-CB 3.57Å; L256-E276 HydrophobicContact CD2-CG 3.47Å; L256-E276 VanDerWaalsContact CD2-CG 3.47Å; V274-E276 HydrophobicContact CG1-CB 4.35Å; E276-P278 VanDerWaalsContact O-CD 3.3Å; E276-P278 WeakPolarHBondContact O-CD 3.08Å; E276-W317 WeakPolarHBondContact O-CH2 3.42Å; E276-G322 PolarHBondContact N-O 2.91Å; E276-D323 CarbonylContact O-C 3.56Å
277D91.7Very high83.9Confident7 Ų769.8 Ų69.84%0.03738%0.381CS..  trans-92.9109.2177.3178.9-5.1000108.9S279 L280 K315 W317D277-S279 PolarHBondContact O-N 2.73Å; D277-S279 VanDerWaalsContact O-N 3.1Å; D277-S279 VanDerWaalsContact OD1-CB 3.29Å; D277-S279 WeakPolarHBondContact OD1-CB 3.4Å; D277-S279 PolarHBondContact OD1-N 3.26Å; D277-S279 PolarHBondContact OD1-OG 3.01Å; D277-S279 PolarHBondContact OD2-OG 3.06Å; D277-L280 HydrophobicContact CB-CD1 3.98Å; D277-L280 HydrophobicContact CB-CG 4.01Å; D277-L280 WeakPolarHBondContact O-CB 3.48Å; D277-L280 PolarHBondContact O-N 3.13Å; D277-K315 WeakPolarHBondContact OD2-CE 3.43Å; D277-K315 IonicContact OD2-NZ 3.37Å; D277-K315 PolarHBondContact OD2-NZ 2.82Å; D277-W317 HydrophobicContact CB-CH2 3.98Å; D277-W317 HydrophobicContact CB-CZ2 4.14Å
278P88Confident84Confident61 Ų6166 Ų6640%0.39636%0.363SS..Hα-helixtrans-62.4-22.4-176.323.5-32.1000112.6E276 L280 S281 D323E276-P278 VanDerWaalsContact O-CD 3.3Å; E276-P278 WeakPolarHBondContact O-CD 3.08Å; P278-L280 PolarHBondContact O-N 3.26Å; P278-S281 PolarHBondContact O-N 3.36Å; P278-S281 PolarHBondContact O-OG 3.4Å; P278-D323 WeakPolarHBondContact CD-O 3.4Å
279S84.3Confident84.1Confident48 Ų4872 Ų7234%0.33640%0.395SS..Hα-helixtrans-65.8-24.7176.374.50000112.8D277 Q282 N283D277-S279 PolarHBondContact O-N 2.73Å; D277-S279 VanDerWaalsContact O-N 3.1Å; D277-S279 VanDerWaalsContact OD1-CB 3.29Å; D277-S279 WeakPolarHBondContact OD1-CB 3.4Å; D277-S279 PolarHBondContact OD1-N 3.26Å; D277-S279 PolarHBondContact OD1-OG 3.01Å; D277-S279 PolarHBondContact OD2-OG 3.06Å; S279-Q282 PolarHBondContact O-N 2.75Å; S279-N283 PolarHBondContact O-N 3.37Å; S279-N283 PolarHBondContact O-ND2 3.08Å
280L80.3Confident84.7Confident37 Ų3769 Ų6919%0.19438%0.379CS..Hα-helixtrans-68-36.7176.7-65176.8000111.7D277 P278 Q282 N283 A292D277-L280 HydrophobicContact CB-CD1 3.98Å; D277-L280 HydrophobicContact CB-CG 4.01Å; D277-L280 WeakPolarHBondContact O-CB 3.48Å; D277-L280 PolarHBondContact O-N 3.13Å; P278-L280 PolarHBondContact O-N 3.26Å; L280-Q282 PolarHBondContact O-N 3.39Å; L280-N283 PolarHBondContact O-N 3.47Å; L280-A292 HydrophobicContact CD1-CB 4.18Å; L280-A292 HydrophobicContact CD2-CB 4.04Å
281S73Confident85.3Confident83 Ų8365.6 Ų65.658%0.5836%0.361SS*.Hα-helixtrans-66.2-24.5177.673.10000113.4P278P278-S281 PolarHBondContact O-N 3.36Å; P278-S281 PolarHBondContact O-OG 3.4Å
282Q68.5Low85.6Confident140 Ų14062 Ų6265%0.65435%0.345SS*.Hα-helixtrans-84.6-19.8-179.9-60.8-179.79.100112.5S279 L280 L284S279-Q282 PolarHBondContact O-N 2.75Å; L280-Q282 PolarHBondContact O-N 3.39Å; Q282-L284 VanDerWaalsContact C-N 3.3Å; Q282-L284 PolarHBondContact O-N 3.5Å
283N65.4Low85.8Confident59 Ų5959.8 Ų59.832%0.31633%0.333SS..  trans-74.583.7177.3-78-60.4000109.8S279 L280 G285 A288 R336S279-N283 PolarHBondContact O-N 3.37Å; S279-N283 PolarHBondContact O-ND2 3.08Å; L280-N283 PolarHBondContact O-N 3.47Å; N283-G285 PolarHBondContact O-N 3.36Å; N283-A288 HydrophobicContact CB-CB 4.1Å; N283-A288 WeakPolarHBondContact O-CB 3.37Å; N283-R336 PolarHBondContact OD1-NH2 2.74Å
284L66.4Low86Confident170 Ų17057.7 Ų57.789%0.8932%0.322SS*.  trans-79.399.2173.7-66167.3000109.3Q282Q282-L284 VanDerWaalsContact C-N 3.3Å; Q282-L284 PolarHBondContact O-N 3.5Å
285G79.6Confident86Confident48 Ų4857 Ų5750%0.49532%0.319SS..SBendtrans-170155.117500000112.9N283 F287 A288N283-G285 PolarHBondContact O-N 3.36Å; G285-F287 PolarHBondContact O-N 3.36Å; G285-A288 WeakPolarHBondContact O-CB 3.05Å; G285-A288 PolarHBondContact O-N 3.05Å
286F86Confident86.1Confident131 Ų13157 Ų5758%0.57532%0.319SS*.THydrogen-bonded Turntrans-54.6-37179.1172-100.6000113A288 I290 Y343F286-A288 VanDerWaalsContact C-N 3.34Å; F286-I290 HydrophobicContact CE1-CD1 4.12Å; F286-I290 HydrophobicContact CZ-CD1 4.46Å; F286-Y343 HydrophobicContact CE1-CE2 4.33Å
287F90.1Very high86.3Confident52 Ų5252.2 Ų52.223%0.22830%0.296CS..THydrogen-bonded Turntrans-80.9-10.9-179.2-61.9-69000113.9G285 D289 I290 I291 L339 C340 Y343 I348G285-F287 PolarHBondContact O-N 3.36Å; F287-D289 PolarHBondContact O-N 3.47Å; F287-I290 HydrophobicContact CD1-CD1 4.26Å; F287-I290 PolarHBondContact O-N 3.41Å; F287-I290 VanDerWaalsContact O-N 3.1Å; F287-I291 WeakPolarHBondContact O-CG1 3.46Å; F287-I291 PolarHBondContact O-N 3.04Å; F287-L339 HydrophobicContact CB-CD1 4.18Å; F287-L339 HydrophobicContact CD1-CB 4.42Å; F287-L339 HydrophobicContact CD2-CB 4.27Å; F287-L339 HydrophobicContact CE2-CB 4.49Å; F287-L339 HydrophobicContact CG-CB 4.24Å; F287-L339 HydrophobicContact CG-CD1 4.45Å; F287-C340 HydrophobicContact CZ-CB 4.28Å; F287-Y343 HydrophobicContact CE1-CD2 4.31Å; F287-Y343 HydrophobicContact CE1-CG 4.04Å; F287-I348 HydrophobicContact CD1-CD1 4.17Å
288A89.7Confident86.5Confident13 Ų1354.9 Ų54.911%0.10731%0.306CS..Hα-helixtrans-59-48.3-171.400000112.1N283 G285 F286 I290 I291 A292N283-A288 HydrophobicContact CB-CB 4.1Å; N283-A288 WeakPolarHBondContact O-CB 3.37Å; G285-A288 WeakPolarHBondContact O-CB 3.05Å; G285-A288 PolarHBondContact O-N 3.05Å; F286-A288 VanDerWaalsContact C-N 3.34Å; A288-I290 VanDerWaalsContact C-N 3.28Å; A288-I290 PolarHBondContact O-N 3.4Å; A288-I291 WeakPolarHBondContact O-CG1 3.47Å; A288-I291 PolarHBondContact O-N 2.79Å; A288-A292 WeakPolarHBondContact O-CB 3.39Å; A288-A292 PolarHBondContact O-N 2.8Å
289D88.4Confident87Confident128 Ų12852.9 Ų52.968%0.68429%0.291SS*.Hα-helixtrans-64.6-33.8178-64.7-18.5000112.2F287 S293F287-D289 PolarHBondContact O-N 3.47Å; D289-S293 PolarHBondContact O-N 2.88Å
290I92.4Very high87.5Confident36 Ų3650.6 Ų50.619%0.18528%0.275CS..Hα-helixtrans-69.8-47.2-178.5-57176.8000110.2F286 F287 A288 S293 Y343 I348 F349F286-I290 HydrophobicContact CE1-CD1 4.12Å; F286-I290 HydrophobicContact CZ-CD1 4.46Å; F287-I290 HydrophobicContact CD1-CD1 4.26Å; F287-I290 PolarHBondContact O-N 3.41Å; F287-I290 VanDerWaalsContact O-N 3.1Å; A288-I290 VanDerWaalsContact C-N 3.28Å; A288-I290 PolarHBondContact O-N 3.4Å; I290-S293 WeakPolarHBondContact O-CB 3.46Å; I290-Y343 HydrophobicContact CD1-CD2 3.94Å; I290-Y343 HydrophobicContact CD1-CE2 3.81Å; I290-I348 HydrophobicContact CB-CD1 4.45Å; I290-I348 HydrophobicContact CG2-CD1 3.76Å; I290-I348 HydrophobicContact CG2-CG1 3.87Å; I290-I348 HydrophobicContact CG2-CG2 4.1Å; I290-F349 HydrophobicContact CG2-CD1 4.29Å; I290-F349 HydrophobicContact CG2-CE1 3.81Å
291I93.2Very high88.1Confident15 Ų1553.6 Ų53.68%0.07729%0.288CS..Hα-helixtrans-78.9-23.9-17867.1-175000113F287 A288 S293 Y311 L312 L339 I348F287-I291 WeakPolarHBondContact O-CG1 3.46Å; F287-I291 PolarHBondContact O-N 3.04Å; A288-I291 WeakPolarHBondContact O-CG1 3.47Å; A288-I291 PolarHBondContact O-N 2.79Å; I291-S293 VanDerWaalsContact C-N 3.26Å; I291-S293 PolarHBondContact O-N 3.42Å; I291-Y311 HydrophobicContact CG2-CD1 4.11Å; I291-Y311 HydrophobicContact CG2-CG 4.49Å; I291-Y311 PolarHBondContact O-N 3.29Å; I291-L312 HydrophobicContact CB-CG 4.49Å; I291-L312 HydrophobicContact CD1-CD1 3.8Å; I291-L312 HydrophobicContact CD1-CG 4.49Å; I291-L339 HydrophobicContact CG2-CD1 4.34Å; I291-L339 HydrophobicContact CG2-CD2 3.93Å; I291-I348 HydrophobicContact CG2-CD1 4.01Å; I291-I348 HydrophobicContact CG2-CG1 4.42Å
292A93.2Very high89Confident6 Ų653.3 Ų53.35%0.0528%0.283CS..Hα-helixtrans-70.6-22.4175.400000112.6G255 L280 A288 L294G255-A292 WeakPolarHBondContact CA-O 2.97Å; G255-A292 PolarHBondContact N-O 2.83Å; L280-A292 HydrophobicContact CD1-CB 4.18Å; L280-A292 HydrophobicContact CD2-CB 4.04Å; A288-A292 WeakPolarHBondContact O-CB 3.39Å; A288-A292 PolarHBondContact O-N 2.8Å; A292-L294 PolarHBondContact O-N 3.25Å
293S94.8Very high90.2Very high38 Ų3846.9 Ų46.927%0.26625%0.254SS..SBendtrans-56.5122.7178.6-178.10000111.8S253 D289 I290 I291S253-S293 WeakPolarHBondContact CA-OG 3.37Å; S253-S293 WeakPolarHBondContact O-CA 3.1Å; S253-S293 WeakPolarHBondContact O-CB 3.29Å; D289-S293 PolarHBondContact O-N 2.88Å; I290-S293 WeakPolarHBondContact O-CB 3.46Å; I291-S293 VanDerWaalsContact C-N 3.26Å; I291-S293 PolarHBondContact O-N 3.42Å
294L96.7Very high91.6Very high7 Ų746.9 Ų46.94%0.03725%0.254CS..  trans-76.4126.9177.2-70.7171.9000110.6T236 I257 A292 A308 R309 D310T236-L294 WeakPolarHBondContact CB-O 3.41Å; T236-L294 WeakPolarHBondContact CG2-O 3.24Å; T236-L294 PolarHBondContact OG1-O 3.31Å; I257-L294 HydrophobicContact CD1-CD1 4.06Å; I257-L294 HydrophobicContact CG1-CD1 3.49Å; I257-L294 VanDerWaalsContact CG1-CD1 3.49Å; A292-L294 PolarHBondContact O-N 3.25Å; L294-A308 HydrophobicContact CD2-CB 3.97Å; L294-R309 CarbonylContact C-O 3.55Å; L294-R309 WeakPolarHBondContact CA-O 3.49Å; L294-R309 WeakPolarHBondContact CD2-O 3.42Å; L294-D310 HydrophobicContact CD2-CB 4.04Å
295S95.6Very high93Very high15 Ų1541.9 Ų41.911%0.10522%0.224CC..  trans-85.2-38.5177.651.70000113R309 F352S295-R309 PolarHBondContact N-O 3.5Å; S295-R309 WeakPolarHBondContact OG-CG 2.99Å; S295-R309 PolarHBondContact OG-O 3.45Å; S295-F352 WeakPolarHBondContact CB-O 3.29Å; S295-F352 PolarHBondContact OG-O 2.82Å
296D97.2Very high93.9Very high2 Ų239.6 Ų39.61%0.01120%0.2CC..EExtended strand (participates in β ladder)trans-152.5160175.3-164.217.8000110.1C237 R239 R298 R309 L353C237-D296 PolarHBondContact SG-OD1 3.25Å; R239-D296 IonicContact CZ-OD1 3.38Å; R239-D296 IonicContact NE-OD1 2.92Å; R239-D296 IonicContact NH2-OD1 3.52Å; R239-D296 PolarHBondContact NH2-OD1 2.91Å; R239-D296 IonicContact NH2-OD2 2.82Å; D296-R298 IonicContact OD2-NE 2.79Å; D296-R298 PolarHBondContact OD2-NE 3.27Å; D296-R309 PolarHBondContact O-N 3.29Å; D296-L353 HydrophobicContact CB-CB 4.47Å; D296-L353 HydrophobicContact CB-CD2 3.65Å
297F97.5Very high94.4Very high0 Ų033.3 Ų33.30%017%0.173CC..EExtended strand (participates in β ladder)trans-144.5153.1164.984.6-83.2000110C237 R239 A249 S251 I257 F299 L306 L307 A308C237-F297 HydrophobicContact CB-CD1 4.05Å; C237-F297 HydrophobicContact CB-CE1 4.23Å; C237-F297 WeakPolarHBondContact O-CE1 3.42Å; R239-F297 HydrophobicContact CB-CE2 4.18Å; R239-F297 HydrophobicContact CB-CZ 3.79Å; R239-F297 VanDerWaalsContact CD-O 3.24Å; R239-F297 WeakPolarHBondContact CD-O 3.05Å; R239-F297 HydrophobicContact CG-CE1 4.33Å; R239-F297 HydrophobicContact CG-CZ 4.03Å; R239-F297 PolarHBondContact NE-O 2.98Å; A249-F297 HydrophobicContact CB-CE2 3.75Å; A249-F297 HydrophobicContact CB-CZ 3.72Å; A249-F297 WeakPolarHBondContact O-CZ 3.39Å; S251-F297 WeakPolarHBondContact OG-CD1 2.91Å; I257-F297 HydrophobicContact CD1-CB 3.9Å; I257-F297 HydrophobicContact CD1-CD2 4.44Å; I257-F297 HydrophobicContact CD1-CG 4.2Å; F297-F299 HydrophobicContact CE2-CD2 4.2Å; F297-F299 AromaticContact CE2-CE2 3.86Å; F297-F299 HydrophobicContact CE2-CE2 3.86Å; F297-F299 HydrophobicContact CE2-CZ 4.36Å; F297-F299 HydrophobicContact CZ-CE2 4.45Å; F297-L306 HydrophobicContact CD2-CD2 3.74Å; F297-L306 HydrophobicContact CE2-CD2 3.92Å; F297-L307 CarbonylContact C-O 3.51Å; F297-L307 WeakPolarHBondContact CA-O 3.42Å; F297-L307 VanDerWaalsContact CB-O 3.29Å; F297-L307 WeakPolarHBondContact CB-O 3.02Å; F297-A308 HydrophobicContact CB-CB 4.48Å
298R97.2Very high94.8Very high63 Ų6330.9 Ų30.924%0.23816%0.162CC..EExtended strand (participates in β ladder)trans-140.4129.3-179.2-65.9-76.6179.41623.2110.4R239 D296 L307 W356R239-R298 VanDerWaalsContact CZ-NE 3.29Å; R239-R298 VanDerWaalsContact NH1-NH1 3.19Å; R239-R298 VanDerWaalsContact NH2-NE 3.18Å; R239-R298 VanDerWaalsContact NH2-NH2 3.19Å; D296-R298 IonicContact OD2-NE 2.79Å; D296-R298 PolarHBondContact OD2-NE 3.27Å; R298-L307 PolarHBondContact N-O 2.9Å; R298-L307 PolarHBondContact O-N 2.76Å; R298-W356 PolarHBondContact O-NE1 2.93Å; R298-W356 VanDerWaalsContact O-NE1 3.09Å
299F97.1Very high95.1Very high19 Ų1930.3 Ų30.38%0.08316%0.157CC..EExtended strand (participates in β ladder)trans-62.2140163-68.3-82.6000109.6R239 F240 H241 P242 A249 L259 F297 L306 M319R239-F299 HydrophobicContact CB-CD2 4.22Å; R239-F299 HydrophobicContact CB-CE2 4.15Å; F240-F299 VanDerWaalsContact O-CD2 3.24Å; F240-F299 WeakPolarHBondContact O-CD2 3.3Å; F240-F299 WeakPolarHBondContact O-CE2 3.34Å; H241-F299 HydrophobicContact CB-CZ 4.49Å; H241-F299 AromaticContact CD2-CD1 3.73Å; H241-F299 AromaticContact CD2-CE1 3.77Å; P242-F299 HydrophobicContact CG-CB 4.2Å; A249-F299 HydrophobicContact CB-CE2 4.08Å; A249-F299 HydrophobicContact CB-CZ 3.59Å; L259-F299 HydrophobicContact CD1-CE1 4.27Å; L259-F299 HydrophobicContact CD1-CZ 4.22Å; F297-F299 HydrophobicContact CE2-CD2 4.2Å; F297-F299 AromaticContact CE2-CE2 3.86Å; F297-F299 HydrophobicContact CE2-CE2 3.86Å; F297-F299 HydrophobicContact CE2-CZ 4.36Å; F297-F299 HydrophobicContact CZ-CE2 4.45Å; F299-L306 HydrophobicContact CD1-CD2 3.33Å; F299-L306 HydrophobicContact CD1-CG 4.04Å; F299-L306 HydrophobicContact CD2-CD2 4.27Å; F299-L306 HydrophobicContact CE1-CD1 4.49Å; F299-L306 HydrophobicContact CE1-CD2 3.44Å; F299-L306 VanDerWaalsContact CE1-CD2 3.44Å; F299-L306 HydrophobicContact CE1-CG 4.14Å; F299-L306 HydrophobicContact CE2-CD2 4.34Å; F299-L306 HydrophobicContact CG-CD2 3.78Å; F299-L306 HydrophobicContact CZ-CD2 3.96Å; F299-M319 HydrophobicContact CD1-SD 3.66Å; F299-M319 HydrophobicContact CE1-CE 3.92Å; F299-M319 HydrophobicContact CE1-SD 3.62Å
300G95.1Very high95.5Very high0 Ų024.5 Ų24.50%013%0.126CC..  trans-64.5155.2165.300000110.3T302 G303 Y305 D360G300-T302 PolarHBondContact O-N 3.32Å; G300-G303 PolarHBondContact O-N 3.1Å; G300-Y305 PolarHBondContact N-O 3.01Å; G300-D360 WeakPolarHBondContact CA-OD1 3.03Å
301H93.6Very high95.6Very high100 Ų10023.2 Ų23.246%0.46312%0.119SC..THydrogen-bonded Turntrans-61.1-32.2-179.9-61.9-62.5000112.4G303 S357 D360H301-G303 PolarHBondContact O-N 2.57Å; H301-S357 PolarHBondContact CD2-O 2.93Å; H301-S357 PolarHBondContact NE2-O 2.96Å; H301-D360 IonicContact CD2-OD1 2.65Å; H301-D360 PolarHBondContact CD2-OD1 3.3Å; H301-D360 VanDerWaalsContact CD2-OD1 3.26Å; H301-D360 IonicContact CG-OD1 2.65Å; H301-D360 VanDerWaalsContact N-CG 3.33Å; H301-D360 PolarHBondContact N-OD1 2.98Å; H301-D360 PolarHBondContact N-OD2 2.83Å; H301-D360 VanDerWaalsContact N-OD2 3.13Å
302T92.2Very high95.6Very high77 Ų7722.9 Ų22.947%0.47212%0.117SC..THydrogen-bonded Turntrans-69.9-18.3173.6560000113.6G300 N304 D360G300-T302 PolarHBondContact O-N 3.32Å; T302-N304 VanDerWaalsContact C-N 3.26Å; T302-N304 PolarHBondContact O-N 2.68Å; T302-D360 WeakPolarHBondContact CB-OD2 3.29Å; T302-D360 VanDerWaalsContact CG2-OD2 3.3Å; T302-D360 WeakPolarHBondContact CG2-OD2 3.37Å; T302-D360 PolarHBondContact N-OD2 2.95Å; T302-D360 PolarHBondContact OG1-OD2 3.22Å
303G93.3Very high95.7Very high5 Ų523.5 Ų23.55%0.05212%0.12CC..SBendtrans74.19.1-176.100000115H241 G300 H301H241-G303 WeakPolarHBondContact NE2-CA 3.27Å; H241-G303 PolarHBondContact NE2-O 3.36Å; G300-G303 PolarHBondContact O-N 3.1Å; H301-G303 PolarHBondContact O-N 2.57Å
304N94.5Very high95.8Very high59 Ų5921.7 Ų21.732%0.31611%0.108SC..SBendtrans-97.3-20.2179.3-64.8-52.7000113.2T302 M319T302-N304 VanDerWaalsContact C-N 3.26Å; T302-N304 PolarHBondContact O-N 2.68Å; N304-M319 PolarHBondContact O-N 2.84Å
305Y96.5Very high95.8Very high65 Ų6521.7 Ų21.726%0.25511%0.108SC..EExtended strand (participates in β ladder)trans-122.3153.7-174-59.5-74.4000111.7G300 I316 W317 D318G300-Y305 PolarHBondContact N-O 3.01Å; Y305-I316 HydrophobicContact CD1-CG2 4.24Å; Y305-W317 CarbonylContact C-O 3.6Å; Y305-W317 WeakPolarHBondContact CA-O 3.28Å; Y305-D318 HydrophobicContact CD1-CB 4.31Å; Y305-D318 HydrophobicContact CE1-CB 4.22Å
306L96.8Very high95.8Very high0 Ų021 Ų210%010%0.103CC..EExtended strand (participates in β ladder)trans-122.9129.8172-76.1162.6000108.9F275 F297 F299 I316 W317 M319F275-L306 HydrophobicContact CD2-CD1 3.85Å; F275-L306 HydrophobicContact CE1-CD1 4.14Å; F275-L306 HydrophobicContact CE2-CD1 3.37Å; F275-L306 HydrophobicContact CG-CD1 4.4Å; F275-L306 HydrophobicContact CZ-CD1 3.55Å; F297-L306 HydrophobicContact CD2-CD2 3.74Å; F297-L306 HydrophobicContact CE2-CD2 3.92Å; F299-L306 HydrophobicContact CD1-CD2 3.33Å; F299-L306 HydrophobicContact CD1-CG 4.04Å; F299-L306 HydrophobicContact CD2-CD2 4.27Å; F299-L306 HydrophobicContact CE1-CD1 4.49Å; F299-L306 HydrophobicContact CE1-CD2 3.44Å; F299-L306 VanDerWaalsContact CE1-CD2 3.44Å; F299-L306 HydrophobicContact CE1-CG 4.14Å; F299-L306 HydrophobicContact CE2-CD2 4.34Å; F299-L306 HydrophobicContact CG-CD2 3.78Å; F299-L306 HydrophobicContact CZ-CD2 3.96Å; L306-I316 CarbonylContact O-C 3.59Å; L306-I316 WeakPolarHBondContact O-CA 3.44Å; L306-W317 HydrophobicContact CB-CB 4.15Å; L306-W317 PolarHBondContact N-O 2.86Å; L306-W317 PolarHBondContact O-N 2.97Å; L306-M319 HydrophobicContact CD1-CG 3.99Å; L306-M319 HydrophobicContact CG-CG 4.02Å
307L97.6Very high95.8Very high0 Ų021.2 Ų21.20%010%0.103CC..EExtended strand (participates in β ladder)trans-96.8131.3168.4-171.663.9000108.7F297 R298 L314 K315 I316 C354 G355 W356 A363F297-L307 CarbonylContact C-O 3.51Å; F297-L307 WeakPolarHBondContact CA-O 3.42Å; F297-L307 VanDerWaalsContact CB-O 3.29Å; F297-L307 WeakPolarHBondContact CB-O 3.02Å; R298-L307 PolarHBondContact N-O 2.9Å; R298-L307 PolarHBondContact O-N 2.76Å; L307-L314 HydrophobicContact CD1-CD1 3.74Å; L307-L314 HydrophobicContact CD1-CD2 3.91Å; L307-L314 HydrophobicContact CD1-CG 3.63Å; L307-L314 HydrophobicContact CD2-CD1 4.32Å; L307-L314 HydrophobicContact CG-CD1 3.87Å; L307-L314 HydrophobicContact CG-CG 4.33Å; L307-K315 CarbonylContact C-O 3.51Å; L307-K315 WeakPolarHBondContact CA-O 3.4Å; L307-I316 HydrophobicContact CD1-CD1 4.37Å; L307-I316 HydrophobicContact CD1-CG1 3.69Å; L307-C354 HydrophobicContact CD2-CB 3.67Å; L307-C354 HydrophobicContact CG-CB 4.12Å; L307-G355 WeakPolarHBondContact CD2-O 3.39Å; L307-W356 HydrophobicContact CB-CD2 4.41Å; L307-W356 VanDerWaalsContact CB-CE2 3.46Å; L307-W356 HydrophobicContact CB-CH2 4.46Å; L307-W356 HydrophobicContact CB-CZ2 3.51Å; L307-W356 VanDerWaalsContact CB-NE1 3.34Å; L307-W356 HydrophobicContact CD1-CZ2 4.31Å; L307-W356 HydrophobicContact CD2-CD2 4.27Å; L307-W356 HydrophobicContact CD2-CG 4.5Å; L307-W356 HydrophobicContact CG-CZ2 4.36Å; L307-A363 HydrophobicContact CD1-CB 4.02Å; L307-A363 HydrophobicContact CD2-CB 4.11Å
308A97.7Very high95.7Very high1 Ų122.3 Ų22.31%0.00811%0.109CC..EExtended strand (participates in β ladder)trans-131.1130.9-179.100000109.8I257 L294 F297 K315I257-A308 HydrophobicContact CD1-CB 3.65Å; L294-A308 HydrophobicContact CD2-CB 3.97Å; F297-A308 HydrophobicContact CB-CB 4.48Å; A308-K315 PolarHBondContact N-O 2.85Å; A308-K315 PolarHBondContact O-N 3.29Å
309R97.2Very high95.6Very high0 Ų020.5 Ų20.50%010%0.104CC..EExtended strand (participates in β ladder)trans-111.3118.2177.7-178.966.3-154.4-119.93.8109.9L294 S295 D296 Y311 T313 L314 V331 H332 F352 C354 T365L294-R309 CarbonylContact C-O 3.55Å; L294-R309 WeakPolarHBondContact CA-O 3.49Å; L294-R309 WeakPolarHBondContact CD2-O 3.42Å; S295-R309 PolarHBondContact N-O 3.5Å; S295-R309 WeakPolarHBondContact OG-CG 2.99Å; S295-R309 PolarHBondContact OG-O 3.45Å; D296-R309 PolarHBondContact O-N 3.29Å; R309-Y311 PolarHBondContact NH2-O 2.89Å; R309-T313 WeakPolarHBondContact CD-O 3.19Å; R309-T313 PolarHBondContact NE-O 2.82Å; R309-L314 HydrophobicContact CB-CD1 3.89Å; R309-L314 HydrophobicContact CG-CD1 4.39Å; R309-V331 VanDerWaalsContact NH1-CG1 3.27Å; R309-H332 PolarHBondContact NH2-CE1 3.33Å; R309-H332 PolarHBondContact NH2-ND1 3.38Å; R309-H332 VanDerWaalsContact NH2-ND1 3.14Å; R309-H332 PolarHBondContact NH2-NE2 3.02Å; R309-F352 HydrophobicContact CG-CB 4.37Å; R309-F352 WeakPolarHBondContact CG-O 3.36Å; R309-C354 HydrophobicContact CB-CB 4.14Å; R309-T365 PolarHBondContact NH1-OG1 3.18Å
310D95.1Very high95.4Very high6 Ų628 Ų283%0.03213%0.132CC..  trans-100.3-173.6162.970.727.8000109.7L294 L312 T313 K315L294-D310 HydrophobicContact CD2-CB 4.04Å; D310-L312 PolarHBondContact O-N 2.94Å; D310-L312 PolarHBondContact OD1-N 3.02Å; D310-T313 PolarHBondContact N-O 2.83Å; D310-T313 VanDerWaalsContact N-O 3.1Å; D310-T313 WeakPolarHBondContact OD1-CA 3.29Å; D310-T313 PolarHBondContact OD1-N 2.83Å; D310-T313 PolarHBondContact OD1-OG1 3.23Å; D310-T313 PolarHBondContact OD2-OG1 2.93Å; D310-K315 WeakPolarHBondContact OD2-CE 3.19Å; D310-K315 IonicContact OD2-NZ 2.67Å; D310-K315 PolarHBondContact OD2-NZ 2.83Å
311Y94.8Very high95.3Very high10 Ų1031.3 Ų31.34%0.03915%0.148CC..SBendtrans-64.9-42.4-175.2-170.7-104.9000112.6I291 R309 H332 L339 L342 I348 F352 Y368I291-Y311 HydrophobicContact CG2-CD1 4.11Å; I291-Y311 HydrophobicContact CG2-CG 4.49Å; I291-Y311 PolarHBondContact O-N 3.29Å; R309-Y311 PolarHBondContact NH2-O 2.89Å; Y311-H332 PolarHBondContact O-ND1 3.23Å; Y311-L339 HydrophobicContact CD1-CD2 4.29Å; Y311-L339 HydrophobicContact CE1-CD2 4.05Å; Y311-L342 HydrophobicContact CE1-CD1 4.17Å; Y311-L342 WeakPolarHBondContact OH-CD1 3.19Å; Y311-I348 HydrophobicContact CD1-CG1 4.42Å; Y311-I348 WeakPolarHBondContact CD2-O 3.5Å; Y311-I348 HydrophobicContact CE1-CG1 4.26Å; Y311-I348 HydrophobicContact CE2-CG1 4.43Å; Y311-F352 HydrophobicContact CE2-CE2 4.15Å; Y311-Y368 WeakPolarHBondContact CE2-OH 3.48Å; Y311-Y368 WeakPolarHBondContact OH-CE2 3.47Å; Y311-Y368 PolarHBondContact OH-OH 3.34Å
312L94Very high95.2Very high7 Ų727 Ų274%0.03713%0.13CC..SBendtrans-95.1-29.4-171.8-64.5-175.6000113.8I291 D310 V331 H332I291-L312 HydrophobicContact CB-CG 4.49Å; I291-L312 HydrophobicContact CD1-CD1 3.8Å; I291-L312 HydrophobicContact CD1-CG 4.49Å; D310-L312 PolarHBondContact O-N 2.94Å; D310-L312 PolarHBondContact OD1-N 3.02Å; L312-V331 WeakPolarHBondContact O-CA 3.31Å; L312-V331 PolarHBondContact O-N 3.07Å; L312-H332 HydrophobicContact CD2-CB 4.01Å; L312-H332 WeakPolarHBondContact CD2-O 3.49Å; L312-H332 PolarHBondContact O-N 2.99Å
313T95.2Very high95.2Very high19 Ų1928 Ų2812%0.11713%0.133CC..EExtended strand (participates in β ladder)trans-135.4158.3-164.670.50000112.4R309 D310 K315 I328 Y329R309-T313 WeakPolarHBondContact CD-O 3.19Å; R309-T313 PolarHBondContact NE-O 2.82Å; D310-T313 PolarHBondContact N-O 2.83Å; D310-T313 VanDerWaalsContact N-O 3.1Å; D310-T313 WeakPolarHBondContact OD1-CA 3.29Å; D310-T313 PolarHBondContact OD1-N 2.83Å; D310-T313 PolarHBondContact OD1-OG1 3.23Å; D310-T313 PolarHBondContact OD2-OG1 2.93Å; T313-K315 WeakPolarHBondContact OG1-CE 3.39Å; T313-I328 HydrophobicContact CG2-CG2 4.32Å; T313-Y329 CarbonylContact C-O 3.59Å; T313-Y329 WeakPolarHBondContact CA-O 3.37Å; T313-Y329 WeakPolarHBondContact CB-O 3.4Å
314L96.5Very high95.2Very high0 Ų033.7 Ų33.70%015%0.153CC..EExtended strand (participates in β ladder)trans-118.7120.8171.2-174.574.2000107.8L307 R309 Y329 V331 C354 A363 T365 F375L307-L314 HydrophobicContact CD1-CD1 3.74Å; L307-L314 HydrophobicContact CD1-CD2 3.91Å; L307-L314 HydrophobicContact CD1-CG 3.63Å; L307-L314 HydrophobicContact CD2-CD1 4.32Å; L307-L314 HydrophobicContact CG-CD1 3.87Å; L307-L314 HydrophobicContact CG-CG 4.33Å; R309-L314 HydrophobicContact CB-CD1 3.89Å; R309-L314 HydrophobicContact CG-CD1 4.39Å; L314-Y329 PolarHBondContact N-O 3.34Å; L314-Y329 PolarHBondContact O-N 2.86Å; L314-V331 HydrophobicContact CB-CG2 3.93Å; L314-C354 HydrophobicContact CD1-CB 3.7Å; L314-A363 HydrophobicContact CD2-CB 3.95Å; L314-T365 HydrophobicContact CD2-CG2 4.29Å; L314-F375 HydrophobicContact CD2-CD2 3.5Å; L314-F375 HydrophobicContact CD2-CE2 3.59Å
315K96.3Very high95.3Very high8 Ų831.6 Ų31.64%0.03514%0.142CC..EExtended strand (participates in β ladder)trans-115.1138.1-172.2-58.2178.9-166176.80110.4D277 L307 A308 D310 T313 W317 P325 E327 I328D277-K315 WeakPolarHBondContact OD2-CE 3.43Å; D277-K315 IonicContact OD2-NZ 3.37Å; D277-K315 PolarHBondContact OD2-NZ 2.82Å; L307-K315 CarbonylContact C-O 3.51Å; L307-K315 WeakPolarHBondContact CA-O 3.4Å; A308-K315 PolarHBondContact N-O 2.85Å; A308-K315 PolarHBondContact O-N 3.29Å; D310-K315 WeakPolarHBondContact OD2-CE 3.19Å; D310-K315 IonicContact OD2-NZ 2.67Å; D310-K315 PolarHBondContact OD2-NZ 2.83Å; T313-K315 WeakPolarHBondContact OG1-CE 3.39Å; K315-W317 HydrophobicContact CD-CZ2 4.31Å; K315-P325 HydrophobicContact CB-CB 4.06Å; K315-P325 HydrophobicContact CD-CG 4.45Å; K315-E327 WeakPolarHBondContact CA-O 3.29Å; K315-I328 HydrophobicContact CG-CG1 4.48Å; K315-I328 HydrophobicContact CG-CG2 4.41Å
316I96.9Very high95.1Very high0 Ų031.3 Ų31.30%015%0.149CC..EExtended strand (participates in β ladder)trans-110.9130.6172.3-59.1177000108.3Y305 L306 L307 P325 C326 E327 Y329 W356 R377Y305-I316 HydrophobicContact CD1-CG2 4.24Å; L306-I316 CarbonylContact O-C 3.59Å; L306-I316 WeakPolarHBondContact O-CA 3.44Å; L307-I316 HydrophobicContact CD1-CD1 4.37Å; L307-I316 HydrophobicContact CD1-CG1 3.69Å; I316-P325 CarbonylContact O-C 3.57Å; I316-C326 PolarHBondContact O-N 2.86Å; I316-E327 HydrophobicContact CB-CB 4.05Å; I316-E327 HydrophobicContact CB-CG 4.48Å; I316-E327 HydrophobicContact CD1-CB 4.3Å; I316-E327 HydrophobicContact CG1-CB 4.42Å; I316-E327 PolarHBondContact N-O 2.88Å; I316-E327 PolarHBondContact O-N 2.87Å; I316-Y329 HydrophobicContact CD1-CE2 3.83Å; I316-Y329 HydrophobicContact CG1-CE2 4.47Å; I316-W356 HydrophobicContact CD1-CH2 3.83Å; I316-W356 HydrophobicContact CD1-CZ3 4.27Å; I316-W356 HydrophobicContact CG1-CH2 4.07Å; I316-W356 HydrophobicContact CG2-CH2 3.99Å; I316-W356 HydrophobicContact CG2-CZ2 4.48Å; I316-R377 VanDerWaalsContact CD1-CD 3.48Å; I316-R377 HydrophobicContact CD1-CG 3.81Å
317W97.1Very high95Very high6 Ų633.5 Ų33.52%0.02316%0.159CC..EExtended strand (participates in β ladder)trans-117.1141.3178.5-55.478.2000109.5F275 E276 D277 Y305 L306 K315 R324 P325F275-W317 HydrophobicContact CB-CD2 3.84Å; F275-W317 HydrophobicContact CB-CE3 3.66Å; F275-W317 HydrophobicContact CB-CG 4.43Å; F275-W317 HydrophobicContact CB-CH2 4.28Å; F275-W317 HydrophobicContact CB-CZ2 4.44Å; F275-W317 HydrophobicContact CB-CZ3 3.86Å; F275-W317 HydrophobicContact CD1-CB 3.93Å; F275-W317 HydrophobicContact CD1-CD2 4.07Å; F275-W317 AromaticContact CD1-CE3 3.69Å; F275-W317 HydrophobicContact CD1-CE3 3.69Å; F275-W317 HydrophobicContact CD1-CG 4.2Å; F275-W317 HydrophobicContact CD1-CZ3 4.48Å; F275-W317 HydrophobicContact CE1-CB 4.35Å; F275-W317 HydrophobicContact CG-CD2 4.32Å; F275-W317 HydrophobicContact CG-CE3 4.14Å; E276-W317 WeakPolarHBondContact O-CH2 3.42Å; D277-W317 HydrophobicContact CB-CH2 3.98Å; D277-W317 HydrophobicContact CB-CZ2 4.14Å; Y305-W317 CarbonylContact C-O 3.6Å; Y305-W317 WeakPolarHBondContact CA-O 3.28Å; L306-W317 HydrophobicContact CB-CB 4.15Å; L306-W317 PolarHBondContact N-O 2.86Å; L306-W317 PolarHBondContact O-N 2.97Å; K315-W317 HydrophobicContact CD-CZ2 4.31Å; W317-R324 VanDerWaalsContact CE3-C 3.42Å; W317-R324 VanDerWaalsContact CE3-O 3.31Å; W317-R324 WeakPolarHBondContact CZ3-O 3.32Å; W317-P325 HydrophobicContact CD2-CB 4.05Å; W317-P325 HydrophobicContact CE3-CB 4.33Å; W317-P325 HydrophobicContact CH2-CB 4.28Å; W317-P325 HydrophobicContact CH2-CG 4.37Å; W317-P325 HydrophobicContact CZ2-CB 4.01Å; W317-P325 HydrophobicContact CZ2-CG 4.32Å; W317-P325 HydrophobicContact CZ3-CB 4.48Å; W317-P325 VanDerWaalsContact CZ3-N 3.28Å
318D95.8Very high94.9Very high23 Ų2337.1 Ų37.112%0.12318%0.178CC..EExtended strand (participates in β ladder)trans-83.3132.6162.3-173.2-49.8000107.7F275 Y305 R320 M321 C326F275-D318 WeakPolarHBondContact CE1-O 3.44Å; Y305-D318 HydrophobicContact CD1-CB 4.31Å; Y305-D318 HydrophobicContact CE1-CB 4.22Å; D318-R320 PolarHBondContact O-N 2.88Å; D318-R320 VanDerWaalsContact OD1-CB 3.29Å; D318-R320 WeakPolarHBondContact OD1-CB 3.24Å; D318-R320 IonicContact OD1-CZ 2.77Å; D318-R320 PolarHBondContact OD1-N 3.4Å; D318-R320 IonicContact OD1-NE 3.76Å; D318-R320 PolarHBondContact OD1-NE 3.42Å; D318-R320 IonicContact OD1-NH2 3.62Å; D318-R320 IonicContact OD2-CZ 3.4Å; D318-R320 IonicContact OD2-NE 2.82Å; D318-R320 PolarHBondContact OD2-NE 3.45Å; D318-R320 IonicContact OD2-NH2 2.98Å; D318-R320 PolarHBondContact OD2-NH2 3.47Å; D318-M321 HydrophobicContact CB-CB 4.25Å; D318-M321 CarbonylContact O-C 3.59Å; D318-M321 PolarHBondContact O-N 3Å; D318-M321 VanDerWaalsContact O-O 3.11Å; D318-C326 VanDerWaalsContact CB-SG 3.54Å; D318-C326 PolarHBondContact N-SG 3.33Å
319M93.5Very high94.7Very high25 Ų2537.7 Ų37.712%0.12318%0.18CC..THydrogen-bonded Turntrans-60.2-14.5-178.9-75.7-170.652.700114.4I247 L259 L273 F299 N304 L306I247-M319 HydrophobicContact CG2-CE 4.39Å; L259-M319 HydrophobicContact CD1-CE 3.97Å; L259-M319 HydrophobicContact CD2-CE 4.06Å; L273-M319 WeakPolarHBondContact CD2-O 3.39Å; F299-M319 HydrophobicContact CD1-SD 3.66Å; F299-M319 HydrophobicContact CE1-CE 3.92Å; F299-M319 HydrophobicContact CE1-SD 3.62Å; N304-M319 PolarHBondContact O-N 2.84Å; L306-M319 HydrophobicContact CD1-CG 3.99Å; L306-M319 HydrophobicContact CG-CG 4.02Å
320R93.7Very high94.6Very high177 Ų17741 Ų4167%0.66820%0.203SC*.THydrogen-bonded Turntrans-91.4-13.7176.1-61.7164-77.8-164.6-2.2112.9D318D318-R320 PolarHBondContact O-N 2.88Å; D318-R320 VanDerWaalsContact OD1-CB 3.29Å; D318-R320 WeakPolarHBondContact OD1-CB 3.24Å; D318-R320 IonicContact OD1-CZ 2.77Å; D318-R320 PolarHBondContact OD1-N 3.4Å; D318-R320 IonicContact OD1-NE 3.76Å; D318-R320 PolarHBondContact OD1-NE 3.42Å; D318-R320 IonicContact OD1-NH2 3.62Å; D318-R320 IonicContact OD2-CZ 3.4Å; D318-R320 IonicContact OD2-NE 2.82Å; D318-R320 PolarHBondContact OD2-NE 3.45Å; D318-R320 IonicContact OD2-NH2 2.98Å; D318-R320 PolarHBondContact OD2-NH2 3.47Å
321M92.6Very high94.5Very high70 Ų7040.8 Ų40.835%0.34520%0.202SC..  trans-121.196.5-175.1-173.6179.1-73.100110.2D318 D323 R324D318-M321 HydrophobicContact CB-CB 4.25Å; D318-M321 CarbonylContact O-C 3.59Å; D318-M321 PolarHBondContact O-N 3Å; D318-M321 VanDerWaalsContact O-O 3.11Å; M321-D323 WeakPolarHBondContact CG-OD1 3.17Å; M321-R324 HydrophobicContact CG-CG 4.45Å; M321-R324 HydrophobicContact SD-CG 3.94Å
322G92.3Very high94.4Very high9 Ų940.3 Ų40.39%0.09320%0.2CC..  trans-91.1-13.8-179.300000115.6V274 F275 E276V274-G322 CarbonylContact O-C 3.58Å; V274-G322 VanDerWaalsContact O-CA 3.3Å; V274-G322 WeakPolarHBondContact O-CA 3.46Å; V274-G322 VanDerWaalsContact O-O 3.11Å; F275-G322 WeakPolarHBondContact CA-O 3.37Å; E276-G322 PolarHBondContact N-O 2.91Å
323D92.3Very high94.2Very high98 Ų9843.6 Ų43.652%0.52422%0.215SC..SBendtrans-82.1-17.4-171.262.6-32.1000114.4E276 P278 M321E276-D323 CarbonylContact O-C 3.56Å; P278-D323 WeakPolarHBondContact CD-O 3.4Å; M321-D323 WeakPolarHBondContact CG-OD1 3.17Å
324R93.6Very high94Very high125 Ų12543.8 Ų43.847%0.47222%0.217SC..SBendtrans-164.5154.9176.358-177.9159.6-146.2-11.8111.5W317 M321W317-R324 VanDerWaalsContact CE3-C 3.42Å; W317-R324 VanDerWaalsContact CE3-O 3.31Å; W317-R324 WeakPolarHBondContact CZ3-O 3.32Å; M321-R324 HydrophobicContact CG-CG 4.45Å; M321-R324 HydrophobicContact SD-CG 3.94Å
325P94.8Very high93.6Very high15 Ų1544 Ų4410%0.09722%0.217CC..  trans-68.4148.6170.130.9-36.1000110.7K315 I316 W317 I328K315-P325 HydrophobicContact CB-CB 4.06Å; K315-P325 HydrophobicContact CD-CG 4.45Å; I316-P325 CarbonylContact O-C 3.57Å; W317-P325 HydrophobicContact CD2-CB 4.05Å; W317-P325 HydrophobicContact CE3-CB 4.33Å; W317-P325 HydrophobicContact CH2-CB 4.28Å; W317-P325 HydrophobicContact CH2-CG 4.37Å; W317-P325 HydrophobicContact CZ2-CB 4.01Å; W317-P325 HydrophobicContact CZ2-CG 4.32Å; W317-P325 HydrophobicContact CZ3-CB 4.48Å; W317-P325 VanDerWaalsContact CZ3-N 3.28Å; P325-I328 HydrophobicContact CB-CG1 4.03Å; P325-I328 HydrophobicContact CG-CD1 3.53Å; P325-I328 HydrophobicContact CG-CG1 3.5Å; P325-I328 VanDerWaalsContact CG-CG1 3.5Å
326C93.7Very high93.3Very high59 Ų5948.7 Ų48.740%0.39924%0.235SC..SBendtrans-76.9-36.7174.4-58.40000112.1I316 D318I316-C326 PolarHBondContact O-N 2.86Å; D318-C326 VanDerWaalsContact CB-SG 3.54Å; D318-C326 PolarHBondContact N-SG 3.33Å
327E94.7Very high92.8Very high46 Ų4651.8 Ų51.822%0.21526%0.257CS..EExtended strand (participates in β ladder)trans-139.3138.9-177.9-50.8166.5-133.900108.6K315 I316 Y329 R377K315-E327 WeakPolarHBondContact CA-O 3.29Å; I316-E327 HydrophobicContact CB-CB 4.05Å; I316-E327 HydrophobicContact CB-CG 4.48Å; I316-E327 HydrophobicContact CD1-CB 4.3Å; I316-E327 HydrophobicContact CG1-CB 4.42Å; I316-E327 PolarHBondContact N-O 2.88Å; I316-E327 PolarHBondContact O-N 2.87Å; E327-Y329 HydrophobicContact CB-CE2 4.22Å; E327-Y329 PolarHBondContact OE2-OH 3.15Å; E327-R377 IonicContact OE1-CZ 3.75Å; E327-R377 IonicContact OE1-NE 2.85Å; E327-R377 PolarHBondContact OE1-NE 3.1Å; E327-R377 IonicContact OE1-NH2 3.82Å; E327-R377 PolarHBondContact OE1-NH2 3.31Å; E327-R377 WeakPolarHBondContact OE2-CG 3.38Å; E327-R377 IonicContact OE2-NE 3.61Å; E327-R377 PolarHBondContact OE2-NE 3.06Å
328I94.9Very high92.3Very high75 Ų7552.8 Ų52.839%0.38526%0.262SS..EExtended strand (participates in β ladder)trans-130.5122.7178.3-54177.1000108.5T313 K315 P325T313-I328 HydrophobicContact CG2-CG2 4.32Å; K315-I328 HydrophobicContact CG-CG1 4.48Å; K315-I328 HydrophobicContact CG-CG2 4.41Å; P325-I328 HydrophobicContact CB-CG1 4.03Å; P325-I328 HydrophobicContact CG-CD1 3.53Å; P325-I328 HydrophobicContact CG-CG1 3.5Å; P325-I328 VanDerWaalsContact CG-CG1 3.5Å
329Y94.9Very high92.1Very high14 Ų1452.2 Ų52.26%0.05526%0.258CS..EExtended strand (participates in β ladder)trans-110.9129.7175.5-59.8-74.7000110.8T313 L314 I316 E327 F375 R377T313-Y329 CarbonylContact C-O 3.59Å; T313-Y329 WeakPolarHBondContact CA-O 3.37Å; T313-Y329 WeakPolarHBondContact CB-O 3.4Å; L314-Y329 PolarHBondContact N-O 3.34Å; L314-Y329 PolarHBondContact O-N 2.86Å; I316-Y329 HydrophobicContact CD1-CE2 3.83Å; I316-Y329 HydrophobicContact CG1-CE2 4.47Å; E327-Y329 HydrophobicContact CB-CE2 4.22Å; E327-Y329 PolarHBondContact OE2-OH 3.15Å; Y329-F375 HydrophobicContact CD1-CB 4.23Å; Y329-F375 AromaticContact CD1-CD1 3.39Å; Y329-F375 HydrophobicContact CD1-CD1 3.39Å; Y329-F375 HydrophobicContact CD1-CE1 4.01Å; Y329-F375 AromaticContact CD1-CG 3.98Å; Y329-F375 HydrophobicContact CD1-CG 3.98Å; Y329-F375 HydrophobicContact CD2-CB 4.22Å; Y329-F375 HydrophobicContact CD2-CD1 4.21Å; Y329-F375 HydrophobicContact CD2-CG 4.06Å; Y329-F375 HydrophobicContact CE1-CB 4.1Å; Y329-F375 HydrophobicContact CE1-CD1 4.02Å; Y329-F375 HydrophobicContact CE1-CG 4.36Å; Y329-F375 HydrophobicContact CE2-CB 4.07Å; Y329-F375 HydrophobicContact CE2-CG 4.41Å; Y329-F375 HydrophobicContact CG-CB 4.28Å; Y329-F375 AromaticContact CG-CD1 3.49Å; Y329-F375 HydrophobicContact CG-CD1 3.49Å; Y329-F375 VanDerWaalsContact CG-CD1 3.49Å; Y329-F375 HydrophobicContact CG-CD2 4.44Å; Y329-F375 AromaticContact CG-CE1 3.91Å; Y329-F375 HydrophobicContact CG-CE1 3.91Å; Y329-F375 AromaticContact CG-CG 3.81Å; Y329-F375 HydrophobicContact CG-CG 3.81Å; Y329-R377 WeakPolarHBondContact OH-CA 3.42Å
330S93.6Very high92Very high70 Ų7054.3 Ų54.349%0.4928%0.275SS..EExtended strand (participates in β ladder)trans-79.4125174.3-65.70000109.8
331V94Very high91.8Very high1 Ų150.3 Ų50.31%0.00627%0.265CS..SBendtrans-115.1-54.1-179.7-163.40000111.9R309 L312 L314 T365 H373 F375 F411R309-V331 VanDerWaalsContact NH1-CG1 3.27Å; L312-V331 WeakPolarHBondContact O-CA 3.31Å; L312-V331 PolarHBondContact O-N 3.07Å; L314-V331 HydrophobicContact CB-CG2 3.93Å; V331-T365 HydrophobicContact CG1-CG2 4.03Å; V331-T365 HydrophobicContact CG2-CG2 4.17Å; V331-H373 WeakPolarHBondContact CG1-CD2 3.41Å; V331-F375 HydrophobicContact CG2-CE2 4.24Å; V331-F375 HydrophobicContact CG2-CZ 3.86Å; V331-F411 WeakPolarHBondContact O-CE2 3.31Å
332H92.9Very high91.8Very high0 Ų047.3 Ų47.30%025%0.25CS..SBendtrans-110.520.8-179.6-58.6161.1000112.8R309 Y311 L312 P334 F335 F352 S367R309-H332 PolarHBondContact NH2-CE1 3.33Å; R309-H332 PolarHBondContact NH2-ND1 3.38Å; R309-H332 VanDerWaalsContact NH2-ND1 3.14Å; R309-H332 PolarHBondContact NH2-NE2 3.02Å; Y311-H332 PolarHBondContact O-ND1 3.23Å; L312-H332 HydrophobicContact CD2-CB 4.01Å; L312-H332 WeakPolarHBondContact CD2-O 3.49Å; L312-H332 PolarHBondContact O-N 2.99Å; H332-P334 VanDerWaalsContact C-N 3.25Å; H332-F335 HydrophobicContact CB-CB 4.35Å; H332-F335 HydrophobicContact CB-CD2 3.71Å; H332-F335 HydrophobicContact CB-CE2 4.46Å; H332-F335 HydrophobicContact CB-CG 4.38Å; H332-F335 WeakPolarHBondContact O-CA 3.43Å; H332-F335 VanDerWaalsContact O-CB 3.3Å; H332-F335 WeakPolarHBondContact O-CB 3.32Å; H332-F335 PolarHBondContact O-N 3.3Å; H332-F352 AromaticContact CE1-CD2 3.78Å; H332-F352 AromaticContact CE1-CE2 3.57Å; H332-F352 AromaticContact CE1-CZ 3.73Å; H332-S367 PolarHBondContact CD2-OG 2.78Å; H332-S367 WeakPolarHBondContact NE2-CB 3.3Å; H332-S367 PolarHBondContact NE2-OG 2.81Å
333E90Very high91.8Very high76 Ų7651.1 Ų51.136%0.35526%0.263SS..G310 helixtrans-51.8-38.3175-165.459.4-157.400113.6F335 R336E333-F335 PolarHBondContact O-N 3.15Å; E333-R336 WeakPolarHBondContact O-CB 3.28Å; E333-R336 PolarHBondContact O-N 3.35Å; E333-R336 WeakPolarHBondContact OE1-CD 3.35Å
334P89.1Confident91.9Very high22 Ų2253.4 Ų53.414%0.14327%0.27CS..G310 helixtrans-57.6-21172.7-28.838.7000115.2H332 F411 S413 I427H332-P334 VanDerWaalsContact C-N 3.25Å; P334-F411 HydrophobicContact CB-CB 3.94Å; P334-F411 HydrophobicContact CB-CG 4.36Å; P334-F411 HydrophobicContact CG-CB 3.52Å; P334-F411 HydrophobicContact CG-CD2 3.9Å; P334-F411 HydrophobicContact CG-CG 3.96Å; P334-S413 WeakPolarHBondContact O-CB 3.44Å; P334-I427 HydrophobicContact CB-CG2 4.4Å; P334-I427 VanDerWaalsContact O-CD1 3.22Å; P334-I427 WeakPolarHBondContact O-CD1 3.43Å; P334-I427 WeakPolarHBondContact O-CG1 3.41Å
335F89.8Confident91.7Very high4 Ų453.2 Ų53.22%0.01828%0.278CS..G310 helixtrans-86.8-4.9178.2-65-92.8000113.5H332 E333 S337 Q338 L339 L342 Y368 F411 I427 I601H332-F335 HydrophobicContact CB-CB 4.35Å; H332-F335 HydrophobicContact CB-CD2 3.71Å; H332-F335 HydrophobicContact CB-CE2 4.46Å; H332-F335 HydrophobicContact CB-CG 4.38Å; H332-F335 WeakPolarHBondContact O-CA 3.43Å; H332-F335 VanDerWaalsContact O-CB 3.3Å; H332-F335 WeakPolarHBondContact O-CB 3.32Å; H332-F335 PolarHBondContact O-N 3.3Å; E333-F335 PolarHBondContact O-N 3.15Å; F335-S337 VanDerWaalsContact C-N 3.29Å; F335-S337 PolarHBondContact O-N 2.69Å; F335-Q338 CarbonylContact O-C 3.58Å; F335-Q338 WeakPolarHBondContact O-CA 3.4Å; F335-Q338 PolarHBondContact O-N 3.17Å; F335-L339 PolarHBondContact O-N 3.26Å; F335-L342 HydrophobicContact CB-CD1 3.87Å; F335-L342 HydrophobicContact CD1-CD1 4.07Å; F335-L342 HydrophobicContact CG-CD1 4.38Å; F335-Y368 AromaticContact CE1-CD2 3.98Å; F335-Y368 HydrophobicContact CE1-CD2 3.98Å; F335-Y368 HydrophobicContact CE2-CD2 4.37Å; F335-Y368 AromaticContact CZ-CD2 3.84Å; F335-Y368 HydrophobicContact CZ-CD2 3.84Å; F335-F411 HydrophobicContact CE2-CE1 4.28Å; F335-F411 HydrophobicContact CE2-CZ 4.17Å; F335-I427 HydrophobicContact CB-CD1 4.13Å; F335-I427 HydrophobicContact CD1-CD1 3.25Å; F335-I427 HydrophobicContact CD2-CD1 4.19Å; F335-I427 HydrophobicContact CE1-CD1 3.6Å; F335-I427 HydrophobicContact CE2-CD1 4.48Å; F335-I427 HydrophobicContact CG-CD1 3.6Å; F335-I427 HydrophobicContact CZ-CD1 4.22Å; F335-I601 HydrophobicContact CE1-CD1 4.38Å; F335-I601 HydrophobicContact CE2-CD1 4.38Å; F335-I601 HydrophobicContact CZ-CD1 3.65Å; F335-I601 HydrophobicContact CZ-CG2 4.39Å
336R89.5Confident91.6Very high108 Ų10858 Ų5841%0.40830%0.303SS..G310 helixtrans-58.2-36.9-175.4-172.7174.2-177.294.8-0.8113.2N283 E333 Q338 L339N283-R336 PolarHBondContact OD1-NH2 2.74Å; E333-R336 WeakPolarHBondContact O-CB 3.28Å; E333-R336 PolarHBondContact O-N 3.35Å; E333-R336 WeakPolarHBondContact OE1-CD 3.35Å; R336-Q338 VanDerWaalsContact C-N 3.26Å; R336-Q338 PolarHBondContact O-N 2.67Å; R336-L339 HydrophobicContact CG-CD1 4.41Å; R336-L339 WeakPolarHBondContact O-CD1 3.48Å; R336-L339 VanDerWaalsContact O-CG 3.28Å; R336-L339 WeakPolarHBondContact O-CG 3.4Å
337S86.6Confident91.6Very high65 Ų6555.6 Ų55.646%0.45529%0.288SS..G310 helixtrans-75.8-12.917652.10000114.3F335 D415F335-S337 VanDerWaalsContact C-N 3.29Å; F335-S337 PolarHBondContact O-N 2.69Å; S337-D415 WeakPolarHBondContact CB-OD2 3.09Å; S337-D415 PolarHBondContact OG-OD2 3.14Å
338Q87.2Confident91.5Very high26 Ų2653.7 Ų53.712%0.12128%0.279CS..G310 helixtrans-107.49.1-176.9-59-172.820.800113.3F335 R336 C340 M341 L342 I427F335-Q338 CarbonylContact O-C 3.58Å; F335-Q338 WeakPolarHBondContact O-CA 3.4Å; F335-Q338 PolarHBondContact O-N 3.17Å; R336-Q338 VanDerWaalsContact C-N 3.26Å; R336-Q338 PolarHBondContact O-N 2.67Å; Q338-C340 PolarHBondContact O-N 3.03Å; Q338-C340 VanDerWaalsContact O-N 3.13Å; Q338-M341 HydrophobicContact CB-CE 3.67Å; Q338-M341 HydrophobicContact CG-CE 3.51Å; Q338-M341 PolarHBondContact O-N 2.83Å; Q338-L342 WeakPolarHBondContact O-CG 3.38Å; Q338-L342 PolarHBondContact O-N 2.85Å; Q338-I427 VanDerWaalsContact CD-CD1 3.47Å; Q338-I427 HydrophobicContact CG-CD1 4.23Å; Q338-I427 VanDerWaalsContact NE2-CG1 3.31Å
339L90.9Very high91.4Very high11 Ų1155.2 Ų55.26%0.05828%0.283CS..Hα-helixtrans-54.2-35.4-178.8-69.1175.4000113.2F287 I291 Y311 F335 R336 L342 Y343 I348F287-L339 HydrophobicContact CB-CD1 4.18Å; F287-L339 HydrophobicContact CD1-CB 4.42Å; F287-L339 HydrophobicContact CD2-CB 4.27Å; F287-L339 HydrophobicContact CE2-CB 4.49Å; F287-L339 HydrophobicContact CG-CB 4.24Å; F287-L339 HydrophobicContact CG-CD1 4.45Å; I291-L339 HydrophobicContact CG2-CD1 4.34Å; I291-L339 HydrophobicContact CG2-CD2 3.93Å; Y311-L339 HydrophobicContact CD1-CD2 4.29Å; Y311-L339 HydrophobicContact CE1-CD2 4.05Å; F335-L339 PolarHBondContact O-N 3.26Å; R336-L339 HydrophobicContact CG-CD1 4.41Å; R336-L339 WeakPolarHBondContact O-CD1 3.48Å; R336-L339 VanDerWaalsContact O-CG 3.28Å; R336-L339 WeakPolarHBondContact O-CG 3.4Å; L339-L342 HydrophobicContact CD2-CD1 4.41Å; L339-L342 PolarHBondContact O-N 3.21Å; L339-Y343 WeakPolarHBondContact O-CB 3.45Å; L339-Y343 PolarHBondContact O-N 3.04Å; L339-I348 HydrophobicContact CD2-CD1 4.01Å
340C91.4Very high91.4Very high69 Ų6955.9 Ų55.947%0.46629%0.287SS..Hα-helixtrans-62.1-48.1175.7-166.10000111.9F287 Q338 L342 Y343 E344F287-C340 HydrophobicContact CZ-CB 4.28Å; Q338-C340 PolarHBondContact O-N 3.03Å; Q338-C340 VanDerWaalsContact O-N 3.13Å; C340-L342 VanDerWaalsContact C-N 3.31Å; C340-L342 PolarHBondContact O-N 3.07Å; C340-Y343 WeakPolarHBondContact O-CB 3.49Å; C340-Y343 PolarHBondContact O-N 2.86Å; C340-E344 WeakPolarHBondContact O-CG 3.27Å; C340-E344 PolarHBondContact O-N 2.94Å
341M89.7Confident91.5Very high93 Ų9357.8 Ų57.846%0.45829%0.287SS..Hα-helixtrans-66-34.9177.2-64.2-168.1-63.600112.1Q338 Y343 N345Q338-M341 HydrophobicContact CB-CE 3.67Å; Q338-M341 HydrophobicContact CG-CE 3.51Å; Q338-M341 PolarHBondContact O-N 2.83Å; M341-Y343 VanDerWaalsContact C-N 3.34Å; M341-N345 PolarHBondContact O-N 2.9Å; M341-N345 PolarHBondContact O-ND2 3.07Å
342L91.4Very high91.6Very high7 Ų757.8 Ų57.84%0.03729%0.287CS..Hα-helixtrans-69.8-33176.8-68.9166.9000112.2Y311 F335 Q338 L339 C340 D346 A347 I348Y311-L342 HydrophobicContact CE1-CD1 4.17Å; Y311-L342 WeakPolarHBondContact OH-CD1 3.19Å; F335-L342 HydrophobicContact CB-CD1 3.87Å; F335-L342 HydrophobicContact CD1-CD1 4.07Å; F335-L342 HydrophobicContact CG-CD1 4.38Å; Q338-L342 WeakPolarHBondContact O-CG 3.38Å; Q338-L342 PolarHBondContact O-N 2.85Å; L339-L342 HydrophobicContact CD2-CD1 4.41Å; L339-L342 PolarHBondContact O-N 3.21Å; C340-L342 VanDerWaalsContact C-N 3.31Å; C340-L342 PolarHBondContact O-N 3.07Å; L342-D346 PolarHBondContact O-N 3.11Å; L342-A347 HydrophobicContact CD2-CB 3.83Å; L342-A347 PolarHBondContact O-N 2.79Å; L342-I348 HydrophobicContact CB-CB 4.18Å; L342-I348 PolarHBondContact O-N 3.22Å; L342-I348 VanDerWaalsContact O-N 3.12Å
343Y93.5Very high91.8Very high90 Ų9059 Ų5935%0.35329%0.293SS..Hα-helixtrans-69-45173.5-179.9-96.5000111.8F286 F287 I290 L339 C340 M341 N345 D346 I348 F349F286-Y343 HydrophobicContact CE1-CE2 4.33Å; F287-Y343 HydrophobicContact CE1-CD2 4.31Å; F287-Y343 HydrophobicContact CE1-CG 4.04Å; I290-Y343 HydrophobicContact CD1-CD2 3.94Å; I290-Y343 HydrophobicContact CD1-CE2 3.81Å; L339-Y343 WeakPolarHBondContact O-CB 3.45Å; L339-Y343 PolarHBondContact O-N 3.04Å; C340-Y343 WeakPolarHBondContact O-CB 3.49Å; C340-Y343 PolarHBondContact O-N 2.86Å; M341-Y343 VanDerWaalsContact C-N 3.34Å; Y343-N345 PolarHBondContact O-N 3.35Å; Y343-D346 PolarHBondContact O-N 3.02Å; Y343-D346 VanDerWaalsContact O-N 3.16Å; Y343-I348 HydrophobicContact CD2-CG2 4.06Å; Y343-F349 HydrophobicContact CD2-CE2 4.31Å; Y343-F349 HydrophobicContact CD2-CZ 4.04Å; Y343-F349 HydrophobicContact CE2-CE2 4.3Å; Y343-F349 AromaticContact CE2-CZ 3.82Å; Y343-F349 HydrophobicContact CE2-CZ 3.82Å
344E93.4Very high92.1Very high145 Ų14555.4 Ų55.468%0.67828%0.277SS*.Hα-helixtrans-62.3-29.7177.4-71.7-178.4176.300113.3C340C340-E344 WeakPolarHBondContact O-CG 3.27Å; C340-E344 PolarHBondContact O-N 2.94Å
345N90.3Very high92.5Very high122 Ų12254.8 Ų54.865%0.65227%0.274SS*.THydrogen-bonded Turntrans-94.58179.1-68.6-51.8000113.9M341 Y343 A347M341-N345 PolarHBondContact O-N 2.9Å; M341-N345 PolarHBondContact O-ND2 3.07Å; Y343-N345 PolarHBondContact O-N 3.35Å; N345-A347 PolarHBondContact O-N 2.7Å
346D93.1Very high92.8Very high114 Ų11455.1 Ų55.161%0.6128%0.275SS*.THydrogen-bonded Turntrans57.24.5-173-65.3-42000115.4L342 Y343 I348 F349L342-D346 PolarHBondContact O-N 3.11Å; Y343-D346 PolarHBondContact O-N 3.02Å; Y343-D346 VanDerWaalsContact O-N 3.16Å; D346-I348 VanDerWaalsContact C-N 3.25Å; D346-I348 PolarHBondContact O-N 3.5Å; D346-F349 HydrophobicContact CB-CD2 4.3Å; D346-F349 PolarHBondContact O-N 3.3Å
347A92.2Very high93Very high10 Ų1050 Ų508%0.08326%0.256CS..G310 helixtrans-66.3-28.9-177.900000112L342 N345 F349 D350 Y368L342-A347 HydrophobicContact CD2-CB 3.83Å; L342-A347 PolarHBondContact O-N 2.79Å; N345-A347 PolarHBondContact O-N 2.7Å; A347-F349 PolarHBondContact O-N 2.65Å; A347-F349 VanDerWaalsContact O-N 3.12Å; A347-D350 VanDerWaalsContact O-CB 3.23Å; A347-D350 WeakPolarHBondContact O-CB 3.35Å; A347-D350 PolarHBondContact O-N 2.93Å; A347-Y368 HydrophobicContact CB-CE1 4.34Å; A347-Y368 PolarHBondContact O-OH 2.98Å
348I92.9Very high93.3Very high6 Ų649.7 Ų49.73%0.03125%0.249CC..G310 helixtrans-61-20.2177.2-160.5170.3000113.2F287 I290 I291 Y311 L339 L342 Y343 D346 D350F287-I348 HydrophobicContact CD1-CD1 4.17Å; I290-I348 HydrophobicContact CB-CD1 4.45Å; I290-I348 HydrophobicContact CG2-CD1 3.76Å; I290-I348 HydrophobicContact CG2-CG1 3.87Å; I290-I348 HydrophobicContact CG2-CG2 4.1Å; I291-I348 HydrophobicContact CG2-CD1 4.01Å; I291-I348 HydrophobicContact CG2-CG1 4.42Å; Y311-I348 HydrophobicContact CD1-CG1 4.42Å; Y311-I348 WeakPolarHBondContact CD2-O 3.5Å; Y311-I348 HydrophobicContact CE1-CG1 4.26Å; Y311-I348 HydrophobicContact CE2-CG1 4.43Å; L339-I348 HydrophobicContact CD2-CD1 4.01Å; L342-I348 HydrophobicContact CB-CB 4.18Å; L342-I348 PolarHBondContact O-N 3.22Å; L342-I348 VanDerWaalsContact O-N 3.12Å; Y343-I348 HydrophobicContact CD2-CG2 4.06Å; D346-I348 VanDerWaalsContact C-N 3.25Å; D346-I348 PolarHBondContact O-N 3.5Å; I348-D350 VanDerWaalsContact C-N 3.34Å
349F93.7Very high93.5Very high107 Ų10752.2 Ų52.247%0.46926%0.263SS..G310 helixtrans-91.85.8178.6-56-66.2000113.5I290 Y343 D346 A347 K351I290-F349 HydrophobicContact CG2-CD1 4.29Å; I290-F349 HydrophobicContact CG2-CE1 3.81Å; Y343-F349 HydrophobicContact CD2-CE2 4.31Å; Y343-F349 HydrophobicContact CD2-CZ 4.04Å; Y343-F349 HydrophobicContact CE2-CE2 4.3Å; Y343-F349 AromaticContact CE2-CZ 3.82Å; Y343-F349 HydrophobicContact CE2-CZ 3.82Å; D346-F349 HydrophobicContact CB-CD2 4.3Å; D346-F349 PolarHBondContact O-N 3.3Å; A347-F349 PolarHBondContact O-N 2.65Å; A347-F349 VanDerWaalsContact O-N 3.12Å; F349-K351 PolarHBondContact O-N 2.94Å
350D94.4Very high93.7Very high27 Ų2751.9 Ų51.914%0.14426%0.262CS..  trans-65.3126.7176-81.7-29.5000111.4A347 I348 F352 Y368 K606 L608A347-D350 VanDerWaalsContact O-CB 3.23Å; A347-D350 WeakPolarHBondContact O-CB 3.35Å; A347-D350 PolarHBondContact O-N 2.93Å; I348-D350 VanDerWaalsContact C-N 3.34Å; D350-F352 HydrophobicContact CB-CD2 4.34Å; D350-F352 HydrophobicContact CB-CE2 3.69Å; D350-F352 HydrophobicContact CB-CZ 4.15Å; D350-F352 WeakPolarHBondContact O-CD2 3.46Å; D350-F352 PolarHBondContact O-N 3.2Å; D350-Y368 WeakPolarHBondContact OD2-CE1 3.31Å; D350-K606 IonicContact OD1-NZ 3.65Å; D350-K606 PolarHBondContact OD1-NZ 3.18Å; D350-K606 WeakPolarHBondContact OD2-CD 3.42Å; D350-K606 IonicContact OD2-NZ 3.23Å; D350-K606 PolarHBondContact OD2-NZ 3.24Å; D350-L608 HydrophobicContact CB-CD2 3.86Å
351K94.8Very high93.8Very high110 Ų11050 Ų5048%0.47825%0.245SC..  trans-92.494.2-178-61.4-173.4179.8-170.40110.3F349F349-K351 PolarHBondContact O-N 2.94Å
352F96.6Very high94Very high1 Ų146 Ų460%0.00423%0.225CC..  trans-78.2123.8174.8-65.6-86.7000110.5S295 R309 Y311 H332 D350 G366 Y368 I607 L608S295-F352 WeakPolarHBondContact CB-O 3.29Å; S295-F352 PolarHBondContact OG-O 2.82Å; R309-F352 HydrophobicContact CG-CB 4.37Å; R309-F352 WeakPolarHBondContact CG-O 3.36Å; Y311-F352 HydrophobicContact CE2-CE2 4.15Å; H332-F352 AromaticContact CE1-CD2 3.78Å; H332-F352 AromaticContact CE1-CE2 3.57Å; H332-F352 AromaticContact CE1-CZ 3.73Å; D350-F352 HydrophobicContact CB-CD2 4.34Å; D350-F352 HydrophobicContact CB-CE2 3.69Å; D350-F352 HydrophobicContact CB-CZ 4.15Å; D350-F352 WeakPolarHBondContact O-CD2 3.46Å; D350-F352 PolarHBondContact O-N 3.2Å; F352-G366 WeakPolarHBondContact CD1-O 3.42Å; F352-Y368 HydrophobicContact CE2-CE1 4.46Å; F352-Y368 HydrophobicContact CE2-CE2 4.05Å; F352-Y368 AromaticContact CE2-CZ 3.83Å; F352-Y368 HydrophobicContact CZ-CD1 4.21Å; F352-Y368 HydrophobicContact CZ-CD2 4.13Å; F352-Y368 AromaticContact CZ-CE1 3.8Å; F352-Y368 HydrophobicContact CZ-CE1 3.8Å; F352-Y368 AromaticContact CZ-CE2 3.71Å; F352-Y368 HydrophobicContact CZ-CE2 3.71Å; F352-Y368 HydrophobicContact CZ-CG 4.36Å; F352-Y368 AromaticContact CZ-CZ 3.53Å; F352-I607 VanDerWaalsContact CD1-O 3.31Å; F352-I607 WeakPolarHBondContact CD1-O 3.47Å; F352-L608 HydrophobicContact CD1-CD2 3.91Å; F352-L608 HydrophobicContact CD2-CD2 4.5Å; F352-L608 HydrophobicContact CE1-CD2 3.75Å; F352-L608 HydrophobicContact CE2-CD2 4.36Å; F352-L608 HydrophobicContact CG-CD2 4.29Å; F352-L608 HydrophobicContact CZ-CD2 3.99Å
353L97.1Very high94.3Very high25 Ų2545.7 Ų45.713%0.13122%0.223CC..  trans-82163.6174.2-57.3-164.5000111.6D296 T365 L608 H609D296-L353 HydrophobicContact CB-CB 4.47Å; D296-L353 HydrophobicContact CB-CD2 3.65Å; L353-T365 PolarHBondContact O-OG1 2.92Å; L353-L608 WeakPolarHBondContact CB-O 3.45Å; L353-L608 WeakPolarHBondContact CG-O 3.25Å; L353-L608 PolarHBondContact N-O 3.13Å; L353-H609 HydrophobicContact CD1-CB 4.37Å; L353-H609 WeakPolarHBondContact CD1-ND1 3.13Å
354C97.2Very high94.4Very high2 Ų241.5 Ų41.51%0.01421%0.207CC..EExtended strand (participates in β ladder)trans-130.4159174.760.40000111.2L307 R309 L314 I364L307-C354 HydrophobicContact CD2-CB 3.67Å; L307-C354 HydrophobicContact CG-CB 4.12Å; R309-C354 HydrophobicContact CB-CB 4.14Å; L314-C354 HydrophobicContact CD1-CB 3.7Å; C354-I364 CarbonylContact C-O 3.58Å; C354-I364 VanDerWaalsContact CA-O 3.29Å; C354-I364 WeakPolarHBondContact CA-O 3.24Å
355G96.3Very high94.6Very high9 Ų934.6 Ų34.69%0.09318%0.175CC..EExtended strand (participates in β ladder)trans-148.4161.6178.800000112.8L307 A363 I364L307-G355 WeakPolarHBondContact CD2-O 3.39Å; G355-A363 WeakPolarHBondContact O-CA 3.35Å; G355-I364 PolarHBondContact N-O 2.92Å; G355-I364 WeakPolarHBondContact O-CG2 3.42Å; G355-I364 PolarHBondContact O-N 2.92Å
356W96.1Very high94.9Very high11 Ų1128.8 Ų28.84%0.04214%0.144CC..EExtended strand (participates in β ladder)trans-106150.8177.2-73110.4000110.9R298 L307 I316 D360 W612R298-W356 PolarHBondContact O-NE1 2.93Å; R298-W356 VanDerWaalsContact O-NE1 3.09Å; L307-W356 HydrophobicContact CB-CD2 4.41Å; L307-W356 VanDerWaalsContact CB-CE2 3.46Å; L307-W356 HydrophobicContact CB-CH2 4.46Å; L307-W356 HydrophobicContact CB-CZ2 3.51Å; L307-W356 VanDerWaalsContact CB-NE1 3.34Å; L307-W356 HydrophobicContact CD1-CZ2 4.31Å; L307-W356 HydrophobicContact CD2-CD2 4.27Å; L307-W356 HydrophobicContact CD2-CG 4.5Å; L307-W356 HydrophobicContact CG-CZ2 4.36Å; I316-W356 HydrophobicContact CD1-CH2 3.83Å; I316-W356 HydrophobicContact CD1-CZ3 4.27Å; I316-W356 HydrophobicContact CG1-CH2 4.07Å; I316-W356 HydrophobicContact CG2-CH2 3.99Å; I316-W356 HydrophobicContact CG2-CZ2 4.48Å; W356-D360 HydrophobicContact CE3-CB 4.23Å; W356-D360 HydrophobicContact CZ3-CB 4.37Å; W356-D360 VanDerWaalsContact CZ3-O 3.28Å; W356-D360 WeakPolarHBondContact CZ3-O 3.5Å; W356-W612 WeakPolarHBondContact O-CB 3.46Å; W356-W612 VanDerWaalsContact O-CG 3.24Å
357S95.1Very high95Very high0 Ų023.4 Ų23.40%012%0.115CC..  trans-69.6161.4157.160.30000111.3H301 D359 D360 R361 Y362 W612H301-S357 PolarHBondContact CD2-O 2.93Å; H301-S357 PolarHBondContact NE2-O 2.96Å; S357-D359 WeakPolarHBondContact CB-OD1 3.21Å; S357-D359 PolarHBondContact O-N 2.89Å; S357-D359 VanDerWaalsContact O-N 3.13Å; S357-D359 PolarHBondContact OG-OD1 3.4Å; S357-D360 PolarHBondContact O-N 3.19Å; S357-R361 PolarHBondContact OG-N 2.89Å; S357-R361 VanDerWaalsContact OG-N 3.17Å; S357-Y362 PolarHBondContact N-O 2.97Å; S357-Y362 PolarHBondContact OG-N 3.41Å; S357-Y362 PolarHBondContact OG-O 3.32Å; S357-W612 VanDerWaalsContact CB-CE2 3.47Å
358D92.1Very high95.1Very high58 Ų5822.9 Ų22.931%0.3111%0.111SC..THydrogen-bonded Turntrans-58.2-25.5-178.957.5-33.5000114.3P614 K615D358-P614 VanDerWaalsContact CB-O 3.31Å; D358-P614 WeakPolarHBondContact CB-O 3.27Å; D358-K615 WeakPolarHBondContact OD2-CA 3.4Å
359D91.6Very high95Very high79 Ų7923 Ų2342%0.42211%0.113SC..THydrogen-bonded Turntrans-101.38.7178.167.7-16.3000114.5S357 R361S357-D359 WeakPolarHBondContact CB-OD1 3.21Å; S357-D359 PolarHBondContact O-N 2.89Å; S357-D359 VanDerWaalsContact O-N 3.13Å; S357-D359 PolarHBondContact OG-OD1 3.4Å; D359-R361 PolarHBondContact O-N 3.11Å; D359-R361 VanDerWaalsContact O-N 3.08Å; D359-R361 VanDerWaalsContact OD1-CB 3.31Å; D359-R361 WeakPolarHBondContact OD1-CB 3.46Å; D359-R361 PolarHBondContact OD1-N 3.31Å; D359-R361 VanDerWaalsContact OD1-N 3.15Å; D359-R361 VanDerWaalsContact OD2-CB 3.31Å; D359-R361 WeakPolarHBondContact OD2-CB 3.28Å
360D94.1Very high94.9Very high5 Ų518.1 Ų18.13%0.0279%0.092CC..SBendtrans58.312.1-173.8-60.8-25.5000114.7G300 H301 T302 W356 S357 R377G300-D360 WeakPolarHBondContact CA-OD1 3.03Å; H301-D360 IonicContact CD2-OD1 2.65Å; H301-D360 PolarHBondContact CD2-OD1 3.3Å; H301-D360 VanDerWaalsContact CD2-OD1 3.26Å; H301-D360 IonicContact CG-OD1 2.65Å; H301-D360 VanDerWaalsContact N-CG 3.33Å; H301-D360 PolarHBondContact N-OD1 2.98Å; H301-D360 PolarHBondContact N-OD2 2.83Å; H301-D360 VanDerWaalsContact N-OD2 3.13Å; T302-D360 WeakPolarHBondContact CB-OD2 3.29Å; T302-D360 VanDerWaalsContact CG2-OD2 3.3Å; T302-D360 WeakPolarHBondContact CG2-OD2 3.37Å; T302-D360 PolarHBondContact N-OD2 2.95Å; T302-D360 PolarHBondContact OG1-OD2 3.22Å; W356-D360 HydrophobicContact CE3-CB 4.23Å; W356-D360 HydrophobicContact CZ3-CB 4.37Å; W356-D360 VanDerWaalsContact CZ3-O 3.28Å; W356-D360 WeakPolarHBondContact CZ3-O 3.5Å; S357-D360 PolarHBondContact O-N 3.19Å; D360-R377 WeakPolarHBondContact O-CD 3.45Å; D360-R377 PolarHBondContact O-NH1 3.25Å
361R93.8Very high94.9Very high28 Ų2816.8 Ų16.811%0.1069%0.085CC..  trans-80-40.3-178.6178.3177.8168.8-165.5-8.1113E4 S357 D359 D376 R377 N379E4-R361 IonicContact OE2-NH1 3.53Å; S357-R361 PolarHBondContact OG-N 2.89Å; S357-R361 VanDerWaalsContact OG-N 3.17Å; D359-R361 PolarHBondContact O-N 3.11Å; D359-R361 VanDerWaalsContact O-N 3.08Å; D359-R361 VanDerWaalsContact OD1-CB 3.31Å; D359-R361 WeakPolarHBondContact OD1-CB 3.46Å; D359-R361 PolarHBondContact OD1-N 3.31Å; D359-R361 VanDerWaalsContact OD1-N 3.15Å; D359-R361 VanDerWaalsContact OD2-CB 3.31Å; D359-R361 WeakPolarHBondContact OD2-CB 3.28Å; R361-D376 IonicContact CZ-OD1 2.84Å; R361-D376 IonicContact CZ-OD2 3.66Å; R361-D376 IonicContact NE-OD1 3.45Å; R361-D376 PolarHBondContact NE-OD1 2.95Å; R361-D376 IonicContact NE-OD2 3.55Å; R361-D376 IonicContact NH2-OD1 3.33Å; R361-D376 IonicContact NH2-OD2 2.87Å; R361-D376 PolarHBondContact NH2-OD2 3.11Å; R361-R377 VanDerWaalsContact O-CB 3.32Å; R361-R377 WeakPolarHBondContact O-CB 3.43Å; R361-R377 VanDerWaalsContact O-CG 3.22Å; R361-R377 WeakPolarHBondContact O-CG 3.27Å; R361-R377 PolarHBondContact O-N 3.43Å; R361-N379 PolarHBondContact NH2-ND2 3.17Å
362Y95Very high94.9Very high10 Ų1011.7 Ų11.74%0.0396%0.062CC..EExtended strand (participates in β ladder)trans-107.9139.3-177.9-56.9-87.3000110.7I6 S357 I374 F375 D376 W612 F617I6-Y362 HydrophobicContact CD1-CD2 4.47Å; I6-Y362 HydrophobicContact CD1-CE1 4.07Å; I6-Y362 HydrophobicContact CD1-CE2 3.67Å; I6-Y362 VanDerWaalsContact CD1-CZ 3.42Å; I6-Y362 VanDerWaalsContact CD1-OH 3.27Å; I6-Y362 WeakPolarHBondContact CD1-OH 3.15Å; S357-Y362 PolarHBondContact N-O 2.97Å; S357-Y362 PolarHBondContact OG-N 3.41Å; S357-Y362 PolarHBondContact OG-O 3.32Å; Y362-I374 HydrophobicContact CD1-CG2 4.06Å; Y362-F375 CarbonylContact C-O 3.56Å; Y362-F375 WeakPolarHBondContact CA-O 3.35Å; Y362-D376 HydrophobicContact CD1-CB 3.8Å; Y362-D376 HydrophobicContact CE1-CB 3.62Å; Y362-W612 HydrophobicContact CD2-CH2 4.39Å; Y362-W612 HydrophobicContact CG-CH2 4.15Å; Y362-F617 HydrophobicContact CD2-CE1 4.07Å; Y362-F617 AromaticContact CE2-CE1 3.74Å; Y362-F617 HydrophobicContact CE2-CE1 3.74Å; Y362-F617 HydrophobicContact CE2-CZ 4.33Å
363A96.4Very high94.8Very high0 Ų012 Ų120%06%0.064CC..EExtended strand (participates in β ladder)trans-112.4141.8170.300000109.6L307 L314 G355 I374 F375L307-A363 HydrophobicContact CD1-CB 4.02Å; L307-A363 HydrophobicContact CD2-CB 4.11Å; L314-A363 HydrophobicContact CD2-CB 3.95Å; G355-A363 WeakPolarHBondContact O-CA 3.35Å; A363-I374 CarbonylContact O-C 3.59Å; A363-I374 WeakPolarHBondContact O-CA 3.47Å; A363-F375 HydrophobicContact CB-CB 4.38Å; A363-F375 PolarHBondContact N-O 3Å; A363-F375 PolarHBondContact O-N 2.83Å
364I96.9Very high94.8Very high3 Ų310.8 Ų10.82%0.0156%0.058CC..EExtended strand (participates in β ladder)trans-126.7143.2-178.9-175.3165.1000111C354 G355 F372 H373 I374 L610 W612 T619C354-I364 CarbonylContact C-O 3.58Å; C354-I364 VanDerWaalsContact CA-O 3.29Å; C354-I364 WeakPolarHBondContact CA-O 3.24Å; G355-I364 PolarHBondContact N-O 2.92Å; G355-I364 WeakPolarHBondContact O-CG2 3.42Å; G355-I364 PolarHBondContact O-N 2.92Å; I364-F372 HydrophobicContact CD1-CD2 3.95Å; I364-F372 HydrophobicContact CD1-CE2 4.39Å; I364-F372 HydrophobicContact CG1-CD2 4.32Å; I364-H373 WeakPolarHBondContact CA-O 3.3Å; I364-H373 WeakPolarHBondContact CG1-O 3.25Å; I364-I374 HydrophobicContact CD1-CD1 4.4Å; I364-I374 HydrophobicContact CD1-CG1 4.13Å; I364-I374 HydrophobicContact CG1-CG1 4.19Å; I364-L610 HydrophobicContact CB-CD1 4.3Å; I364-L610 HydrophobicContact CG1-CD1 4.11Å; I364-L610 HydrophobicContact CG1-CD2 4.35Å; I364-L610 HydrophobicContact CG2-CD1 3.48Å; I364-L610 VanDerWaalsContact CG2-CD1 3.48Å; I364-W612 HydrophobicContact CB-CE3 3.98Å; I364-W612 HydrophobicContact CB-CZ3 4.07Å; I364-W612 HydrophobicContact CD1-CE3 4.27Å; I364-W612 HydrophobicContact CD1-CZ3 4.41Å; I364-W612 HydrophobicContact CG2-CE3 3.63Å; I364-W612 HydrophobicContact CG2-CZ3 4.22Å; I364-T619 HydrophobicContact CD1-CG2 3.73Å
365T97.7Very high94.7Very high0 Ų010.8 Ų10.80%06%0.057CC..EExtended strand (participates in β ladder)trans-153.9155173.7-168.50000110.9R309 L314 V331 L353 F372 H373 F375 L610R309-T365 PolarHBondContact NH1-OG1 3.18Å; L314-T365 HydrophobicContact CD2-CG2 4.29Å; V331-T365 HydrophobicContact CG1-CG2 4.03Å; V331-T365 HydrophobicContact CG2-CG2 4.17Å; L353-T365 PolarHBondContact O-OG1 2.92Å; T365-F372 CarbonylContact O-C 3.58Å; T365-F372 WeakPolarHBondContact O-CA 3.49Å; T365-H373 HydrophobicContact CG2-CB 4.06Å; T365-H373 PolarHBondContact N-O 2.89Å; T365-H373 VanDerWaalsContact N-O 3.09Å; T365-H373 PolarHBondContact O-N 2.81Å; T365-F375 HydrophobicContact CG2-CE2 3.87Å; T365-L610 VanDerWaalsContact C-CD2 3.45Å
366G96.3Very high94.5Very high0 Ų010.5 Ų10.50%05%0.054CC..EExtended strand (participates in β ladder)trans-92.3170179.300000113.4F352 I607F352-G366 WeakPolarHBondContact CD1-O 3.42Å; G366-I607 VanDerWaalsContact CA-O 3.31Å; G366-I607 WeakPolarHBondContact CA-O 2.87Å
367S95.8Very high94.4Very high0 Ų011.9 Ų11.90%06%0.059CC..  trans-147.8-174.4175.7-166.70000111.1H332 L371 K606 I607H332-S367 PolarHBondContact CD2-OG 2.78Å; H332-S367 WeakPolarHBondContact NE2-CB 3.3Å; H332-S367 PolarHBondContact NE2-OG 2.81Å; S367-L371 PolarHBondContact N-O 3.16Å; S367-K606 WeakPolarHBondContact O-CA 3.37Å; S367-I607 PolarHBondContact O-N 3.04Å
368Y93.8Very high94.2Very high0 Ų018.4 Ų18.40%09%0.089CC..BIsolated β-bridgetrans-74.8160.7173.2-60.2-76.3000111.4Y311 F335 A347 D350 F352 L371 C603 H605 K606Y311-Y368 WeakPolarHBondContact CE2-OH 3.48Å; Y311-Y368 WeakPolarHBondContact OH-CE2 3.47Å; Y311-Y368 PolarHBondContact OH-OH 3.34Å; F335-Y368 AromaticContact CE1-CD2 3.98Å; F335-Y368 HydrophobicContact CE1-CD2 3.98Å; F335-Y368 HydrophobicContact CE2-CD2 4.37Å; F335-Y368 AromaticContact CZ-CD2 3.84Å; F335-Y368 HydrophobicContact CZ-CD2 3.84Å; A347-Y368 HydrophobicContact CB-CE1 4.34Å; A347-Y368 PolarHBondContact O-OH 2.98Å; D350-Y368 WeakPolarHBondContact OD2-CE1 3.31Å; F352-Y368 HydrophobicContact CE2-CE1 4.46Å; F352-Y368 HydrophobicContact CE2-CE2 4.05Å; F352-Y368 AromaticContact CE2-CZ 3.83Å; F352-Y368 HydrophobicContact CZ-CD1 4.21Å; F352-Y368 HydrophobicContact CZ-CD2 4.13Å; F352-Y368 AromaticContact CZ-CE1 3.8Å; F352-Y368 HydrophobicContact CZ-CE1 3.8Å; F352-Y368 AromaticContact CZ-CE2 3.71Å; F352-Y368 HydrophobicContact CZ-CE2 3.71Å; F352-Y368 HydrophobicContact CZ-CG 4.36Å; F352-Y368 AromaticContact CZ-CZ 3.53Å; Y368-L371 VanDerWaalsContact O-CB 3.26Å; Y368-L371 WeakPolarHBondContact O-CB 3.42Å; Y368-L371 WeakPolarHBondContact O-CD1 3.46Å; Y368-L371 WeakPolarHBondContact O-CG 3.13Å; Y368-L371 PolarHBondContact O-N 2.83Å; Y368-C603 HydrophobicContact CD1-CB 3.93Å; Y368-C603 HydrophobicContact CE1-CB 4.34Å; Y368-H605 CarbonylContact C-O 3.6Å; Y368-K606 HydrophobicContact CD1-CB 4.11Å; Y368-K606 HydrophobicContact CE1-CD 4.47Å
369G90Very high93.9Very high7 Ų719.9 Ų19.97%0.07210%0.097CC..THydrogen-bonded Turntrans7329.3177.100000115L371 H605G369-L371 PolarHBondContact O-N 2.84Å; G369-H605 PolarHBondContact N-O 3.46Å
370N91.5Very high93.7Very high5 Ų517.4 Ų17.43%0.0279%0.091CC..THydrogen-bonded Turntrans58.225.8-173-64.1-24.7000114L387 D388 H605 I607 S623N370-L387 HydrophobicContact CB-CB 4.32Å; N370-L387 PolarHBondContact O-N 2.85Å; N370-D388 VanDerWaalsContact ND2-CG 3.3Å; N370-D388 PolarHBondContact ND2-OD1 3.45Å; N370-D388 PolarHBondContact ND2-OD2 2.8Å; N370-D388 VanDerWaalsContact ND2-OD2 3.1Å; N370-H605 WeakPolarHBondContact OD1-CB 3.35Å; N370-I607 WeakPolarHBondContact O-CD1 3.43Å; N370-S623 WeakPolarHBondContact OD1-CB 3.46Å; N370-S623 PolarHBondContact OD1-OG 2.71Å
371L94.4Very high93.3Very high0 Ų018.4 Ų18.40%010%0.098CC..EExtended strand (participates in β ladder)trans-93.6145.5-179.8-55.9171.1000111S367 Y368 G369 L384 Y385 D386 F411 V429 I601 I607S367-L371 PolarHBondContact N-O 3.16Å; Y368-L371 VanDerWaalsContact O-CB 3.26Å; Y368-L371 WeakPolarHBondContact O-CB 3.42Å; Y368-L371 WeakPolarHBondContact O-CD1 3.46Å; Y368-L371 WeakPolarHBondContact O-CG 3.13Å; Y368-L371 PolarHBondContact O-N 2.83Å; G369-L371 PolarHBondContact O-N 2.84Å; L371-L384 HydrophobicContact CB-CD1 3.7Å; L371-L384 HydrophobicContact CD1-CD1 4.44Å; L371-L384 HydrophobicContact CD1-CD2 4.39Å; L371-L384 HydrophobicContact CG-CD1 4.44Å; L371-Y385 VanDerWaalsContact CA-O 3.25Å; L371-Y385 WeakPolarHBondContact CA-O 3.36Å; L371-D386 HydrophobicContact CD2-CB 3.49Å; L371-D386 VanDerWaalsContact CD2-CB 3.49Å; L371-F411 HydrophobicContact CD1-CD1 4.46Å; L371-F411 HydrophobicContact CD1-CE1 3.37Å; L371-F411 HydrophobicContact CD1-CZ 3.73Å; L371-V429 HydrophobicContact CD1-CG2 3.61Å; L371-V429 HydrophobicContact CD2-CG1 4.36Å; L371-I601 HydrophobicContact CD1-CD1 4.48Å; L371-I607 WeakPolarHBondContact O-CD1 3.45Å
372F95.2Very high93.2Very high2 Ų221.2 Ų21.21%0.00912%0.115CC..EExtended strand (participates in β ladder)trans-137.8150.3169.569.6-80.3000110.7I364 T365 I374 L384 Y385 L387 L406 I607 V630I364-F372 HydrophobicContact CD1-CD2 3.95Å; I364-F372 HydrophobicContact CD1-CE2 4.39Å; I364-F372 HydrophobicContact CG1-CD2 4.32Å; T365-F372 CarbonylContact O-C 3.58Å; T365-F372 WeakPolarHBondContact O-CA 3.49Å; F372-I374 HydrophobicContact CD2-CD1 4.33Å; F372-I374 HydrophobicContact CD2-CG1 3.99Å; F372-I374 HydrophobicContact CE2-CD1 3.66Å; F372-I374 HydrophobicContact CE2-CG1 3.81Å; F372-L384 WeakPolarHBondContact O-CD1 3.33Å; F372-Y385 VanDerWaalsContact CE1-CB 3.46Å; F372-Y385 HydrophobicContact CE1-CG 4.39Å; F372-Y385 AromaticContact CE2-CD2 3.75Å; F372-Y385 HydrophobicContact CE2-CD2 3.75Å; F372-Y385 HydrophobicContact CE2-CG 4.34Å; F372-Y385 VanDerWaalsContact CZ-CB 3.48Å; F372-Y385 AromaticContact CZ-CD2 3.78Å; F372-Y385 HydrophobicContact CZ-CD2 3.78Å; F372-Y385 AromaticContact CZ-CG 3.92Å; F372-Y385 HydrophobicContact CZ-CG 3.92Å; F372-Y385 PolarHBondContact N-O 3.27Å; F372-Y385 VanDerWaalsContact N-O 3.08Å; F372-Y385 PolarHBondContact O-N 3.05Å; F372-L387 HydrophobicContact CD1-CD1 4.31Å; F372-L387 HydrophobicContact CD1-CD2 4.11Å; F372-L387 HydrophobicContact CD1-CG 4Å; F372-L387 HydrophobicContact CE1-CD2 3.53Å; F372-L387 HydrophobicContact CE1-CG 3.91Å; F372-L406 HydrophobicContact CE1-CD1 4.18Å; F372-L406 HydrophobicContact CZ-CD1 4.18Å; F372-I607 HydrophobicContact CB-CD1 4.05Å; F372-I607 HydrophobicContact CD1-CD1 4.26Å; F372-V630 HydrophobicContact CZ-CG1 4.12Å; F372-V630 HydrophobicContact CZ-CG2 4.47Å
373H95.4Very high93Very high7 Ų725 Ų253%0.03213%0.129CC..EExtended strand (participates in β ladder)trans-104.4141.1177-74.6-104.1000111V331 I364 T365 F375 W383 L384 F411V331-H373 WeakPolarHBondContact CG1-CD2 3.41Å; I364-H373 WeakPolarHBondContact CA-O 3.3Å; I364-H373 WeakPolarHBondContact CG1-O 3.25Å; T365-H373 HydrophobicContact CG2-CB 4.06Å; T365-H373 PolarHBondContact N-O 2.89Å; T365-H373 VanDerWaalsContact N-O 3.09Å; T365-H373 PolarHBondContact O-N 2.81Å; H373-F375 HydrophobicContact CB-CD2 4.37Å; H373-F375 HydrophobicContact CB-CE1 4.42Å; H373-F375 HydrophobicContact CB-CE2 3.52Å; H373-F375 HydrophobicContact CB-CZ 3.53Å; H373-F375 AromaticContact CG-CZ 3.87Å; H373-F375 AromaticContact ND1-CZ 3.79Å; H373-W383 CarbonylContact C-O 3.58Å; H373-W383 VanDerWaalsContact CA-O 3.31Å; H373-W383 WeakPolarHBondContact CA-O 3.31Å; H373-L384 VanDerWaalsContact CD2-CD1 3.46Å; H373-L384 WeakPolarHBondContact CD2-CD1 3.18Å; H373-L384 VanDerWaalsContact NE2-CD1 3.3Å; H373-L384 WeakPolarHBondContact NE2-CD1 3.18Å; H373-F411 AromaticContact CE1-CE2 3.94Å; H373-F411 AromaticContact NE2-CE2 3.36Å; H373-F411 WeakPolarHBondContact NE2-CE2 3.25Å
374I95.6Very high92.9Very high1 Ų125.3 Ų25.31%0.00513%0.131CC..EExtended strand (participates in β ladder)trans-122126.3165.1-63.7-178000108.5W8 Y362 A363 I364 F372 W383 Y385 W612W8-I374 HydrophobicContact CD2-CD1 3.85Å; W8-I374 HydrophobicContact CE3-CD1 4.39Å; W8-I374 HydrophobicContact CG-CD1 4.38Å; W8-I374 HydrophobicContact CH2-CD1 4.04Å; W8-I374 HydrophobicContact CZ2-CD1 3.45Å; W8-I374 VanDerWaalsContact CZ2-CD1 3.45Å; W8-I374 HydrophobicContact CZ3-CD1 4.47Å; Y362-I374 HydrophobicContact CD1-CG2 4.06Å; A363-I374 CarbonylContact O-C 3.59Å; A363-I374 WeakPolarHBondContact O-CA 3.47Å; I364-I374 HydrophobicContact CD1-CD1 4.4Å; I364-I374 HydrophobicContact CD1-CG1 4.13Å; I364-I374 HydrophobicContact CG1-CG1 4.19Å; F372-I374 HydrophobicContact CD2-CD1 4.33Å; F372-I374 HydrophobicContact CD2-CG1 3.99Å; F372-I374 HydrophobicContact CE2-CD1 3.66Å; F372-I374 HydrophobicContact CE2-CG1 3.81Å; I374-W383 PolarHBondContact N-O 3.45Å; I374-W383 PolarHBondContact O-N 2.94Å; I374-Y385 HydrophobicContact CD1-CE2 4.35Å; I374-W612 HydrophobicContact CD1-CZ3 4.46Å
375F94.9Very high92.7Very high1 Ų125.6 Ų25.60%0.00413%0.132CC..EExtended strand (participates in β ladder)trans-108131.2177-55.8-80000109.3L314 Y329 V331 Y362 A363 T365 H373 D382L314-F375 HydrophobicContact CD2-CD2 3.5Å; L314-F375 HydrophobicContact CD2-CE2 3.59Å; Y329-F375 HydrophobicContact CD1-CB 4.23Å; Y329-F375 AromaticContact CD1-CD1 3.39Å; Y329-F375 HydrophobicContact CD1-CD1 3.39Å; Y329-F375 HydrophobicContact CD1-CE1 4.01Å; Y329-F375 AromaticContact CD1-CG 3.98Å; Y329-F375 HydrophobicContact CD1-CG 3.98Å; Y329-F375 HydrophobicContact CD2-CB 4.22Å; Y329-F375 HydrophobicContact CD2-CD1 4.21Å; Y329-F375 HydrophobicContact CD2-CG 4.06Å; Y329-F375 HydrophobicContact CE1-CB 4.1Å; Y329-F375 HydrophobicContact CE1-CD1 4.02Å; Y329-F375 HydrophobicContact CE1-CG 4.36Å; Y329-F375 HydrophobicContact CE2-CB 4.07Å; Y329-F375 HydrophobicContact CE2-CG 4.41Å; Y329-F375 HydrophobicContact CG-CB 4.28Å; Y329-F375 AromaticContact CG-CD1 3.49Å; Y329-F375 HydrophobicContact CG-CD1 3.49Å; Y329-F375 VanDerWaalsContact CG-CD1 3.49Å; Y329-F375 HydrophobicContact CG-CD2 4.44Å; Y329-F375 AromaticContact CG-CE1 3.91Å; Y329-F375 HydrophobicContact CG-CE1 3.91Å; Y329-F375 AromaticContact CG-CG 3.81Å; Y329-F375 HydrophobicContact CG-CG 3.81Å; V331-F375 HydrophobicContact CG2-CE2 4.24Å; V331-F375 HydrophobicContact CG2-CZ 3.86Å; Y362-F375 CarbonylContact C-O 3.56Å; Y362-F375 WeakPolarHBondContact CA-O 3.35Å; A363-F375 HydrophobicContact CB-CB 4.38Å; A363-F375 PolarHBondContact N-O 3Å; A363-F375 PolarHBondContact O-N 2.83Å; T365-F375 HydrophobicContact CG2-CE2 3.87Å; H373-F375 HydrophobicContact CB-CD2 4.37Å; H373-F375 HydrophobicContact CB-CE1 4.42Å; H373-F375 HydrophobicContact CB-CE2 3.52Å; H373-F375 HydrophobicContact CB-CZ 3.53Å; H373-F375 AromaticContact CG-CZ 3.87Å; H373-F375 AromaticContact ND1-CZ 3.79Å; F375-D382 HydrophobicContact CD1-CB 3.44Å; F375-D382 VanDerWaalsContact CD1-CB 3.44Å; F375-D382 HydrophobicContact CE1-CB 3.53Å
376D93.9Very high92.5Very high4 Ų425.8 Ų25.82%0.02113%0.133CC..EExtended strand (participates in β ladder)trans-101.4113.2170.8-175-8.5000109R361 Y362 H378 N379 G380 S381R361-D376 IonicContact CZ-OD1 2.84Å; R361-D376 IonicContact CZ-OD2 3.66Å; R361-D376 IonicContact NE-OD1 3.45Å; R361-D376 PolarHBondContact NE-OD1 2.95Å; R361-D376 IonicContact NE-OD2 3.55Å; R361-D376 IonicContact NH2-OD1 3.33Å; R361-D376 IonicContact NH2-OD2 2.87Å; R361-D376 PolarHBondContact NH2-OD2 3.11Å; Y362-D376 HydrophobicContact CD1-CB 3.8Å; Y362-D376 HydrophobicContact CE1-CB 3.62Å; D376-H378 VanDerWaalsContact C-N 3.32Å; D376-H378 PolarHBondContact O-N 3.32Å; D376-H378 PolarHBondContact OD1-N 3.48Å; D376-H378 VanDerWaalsContact OD1-N 3.08Å; D376-N379 HydrophobicContact CB-CB 4.44Å; D376-N379 PolarHBondContact OD2-ND2 2.98Å; D376-G380 WeakPolarHBondContact O-CA 3.33Å; D376-G380 PolarHBondContact O-N 3.22Å; D376-S381 WeakPolarHBondContact CB-OG 3.48Å; D376-S381 PolarHBondContact N-O 3.32Å; D376-S381 PolarHBondContact O-N 3.23Å
377R93.2Very high92.2Very high40 Ų4025.8 Ų25.815%0.15113%0.133CC..THydrogen-bonded Turntrans-68-32.7-177.1-63.717561.7-156.31.8113.3I316 E327 Y329 D360 R361I316-R377 VanDerWaalsContact CD1-CD 3.48Å; I316-R377 HydrophobicContact CD1-CG 3.81Å; E327-R377 IonicContact OE1-CZ 3.75Å; E327-R377 IonicContact OE1-NE 2.85Å; E327-R377 PolarHBondContact OE1-NE 3.1Å; E327-R377 IonicContact OE1-NH2 3.82Å; E327-R377 PolarHBondContact OE1-NH2 3.31Å; E327-R377 WeakPolarHBondContact OE2-CG 3.38Å; E327-R377 IonicContact OE2-NE 3.61Å; E327-R377 PolarHBondContact OE2-NE 3.06Å; Y329-R377 WeakPolarHBondContact OH-CA 3.42Å; D360-R377 WeakPolarHBondContact O-CD 3.45Å; D360-R377 PolarHBondContact O-NH1 3.25Å; R361-R377 VanDerWaalsContact O-CB 3.32Å; R361-R377 WeakPolarHBondContact O-CB 3.43Å; R361-R377 VanDerWaalsContact O-CG 3.22Å; R361-R377 WeakPolarHBondContact O-CG 3.27Å; R361-R377 PolarHBondContact O-N 3.43Å
378H90.1Very high91.5Very high137 Ų13728.4 Ų28.463%0.63415%0.147SC*.THydrogen-bonded Turntrans-74.5-38.5-176.4-71.8-176.4000112.1D376D376-H378 VanDerWaalsContact C-N 3.32Å; D376-H378 PolarHBondContact O-N 3.32Å; D376-H378 PolarHBondContact OD1-N 3.48Å; D376-H378 VanDerWaalsContact OD1-N 3.08Å
379N86.4Confident90.5Very high88 Ų8831.7 Ų31.747%0.47116%0.164SC..THydrogen-bonded Turntrans-96.1-12.1-177.8-66.5-30.3000113R361 D376 S381R361-N379 PolarHBondContact NH2-ND2 3.17Å; D376-N379 HydrophobicContact CB-CB 4.44Å; D376-N379 PolarHBondContact OD2-ND2 2.98Å; N379-S381 PolarHBondContact O-N 2.98Å
380G87.3Confident89.1Confident28 Ų2833.8 Ų33.829%0.28918%0.178SC..THydrogen-bonded Turntrans67.314.4-173.700000113.8D376 S450D376-G380 WeakPolarHBondContact O-CA 3.33Å; D376-G380 PolarHBondContact O-N 3.22Å; G380-S450 PolarHBondContact O-OG 3.13Å
381S86.8Confident87.2Confident26 Ų2636.4 Ų36.418%0.18220%0.197CC..EExtended strand (participates in β ladder)trans-86.3138.3-177.764.60000111.5D376 N379 W383D376-S381 WeakPolarHBondContact CB-OG 3.48Å; D376-S381 PolarHBondContact N-O 3.32Å; D376-S381 PolarHBondContact O-N 3.23Å; N379-S381 PolarHBondContact O-N 2.98Å; S381-W383 PolarHBondContact OG-NE1 3.41Å
382D90.5Very high84.6Confident86 Ų8642 Ų4246%0.4623%0.227SC..EExtended strand (participates in β ladder)trans-117.7130.9173.465.1-44.4000111F375F375-D382 HydrophobicContact CD1-CB 3.44Å; F375-D382 VanDerWaalsContact CD1-CB 3.44Å; F375-D382 HydrophobicContact CE1-CB 3.53Å
383W91.8Very high81.6Confident90 Ų9046.5 Ų46.534%0.34126%0.256SS..EExtended strand (participates in β ladder)trans-124.7125.2-178.4-55.5105.1000110.1H373 I374 S381 Y385 P408 L432H373-W383 CarbonylContact C-O 3.58Å; H373-W383 VanDerWaalsContact CA-O 3.31Å; H373-W383 WeakPolarHBondContact CA-O 3.31Å; I374-W383 PolarHBondContact N-O 3.45Å; I374-W383 PolarHBondContact O-N 2.94Å; S381-W383 PolarHBondContact OG-NE1 3.41Å; W383-Y385 HydrophobicContact CB-CD2 4.31Å; W383-Y385 HydrophobicContact CB-CE2 3.47Å; W383-Y385 VanDerWaalsContact CB-CE2 3.47Å; W383-Y385 HydrophobicContact CG-CE2 4.43Å; W383-P408 HydrophobicContact CE3-CB 3.83Å; W383-P408 HydrophobicContact CE3-CG 3.94Å; W383-P408 HydrophobicContact CZ3-CB 4.26Å; W383-P408 HydrophobicContact CZ3-CG 4.24Å; W383-L432 HydrophobicContact CZ3-CD2 3.94Å
384L94.1Very high78.7Confident7 Ų755.9 Ų55.94%0.03729%0.293CS..EExtended strand (participates in β ladder)trans-99.9129.617217859.3000109.4L371 F372 H373 P408 K409 F411L371-L384 HydrophobicContact CB-CD1 3.7Å; L371-L384 HydrophobicContact CD1-CD1 4.44Å; L371-L384 HydrophobicContact CD1-CD2 4.39Å; L371-L384 HydrophobicContact CG-CD1 4.44Å; F372-L384 WeakPolarHBondContact O-CD1 3.33Å; H373-L384 VanDerWaalsContact CD2-CD1 3.46Å; H373-L384 WeakPolarHBondContact CD2-CD1 3.18Å; H373-L384 VanDerWaalsContact NE2-CD1 3.3Å; H373-L384 WeakPolarHBondContact NE2-CD1 3.18Å; L384-P408 CarbonylContact O-C 3.56Å; L384-P408 WeakPolarHBondContact O-CA 3.39Å; L384-K409 HydrophobicContact CB-CB 4.49Å; L384-K409 HydrophobicContact CD2-CB 4.23Å; L384-K409 HydrophobicContact CG-CB 4.17Å; L384-K409 PolarHBondContact O-N 2.74Å; L384-F411 HydrophobicContact CD1-CE2 4.48Å; L384-F411 HydrophobicContact CD1-CZ 4.33Å; L384-F411 HydrophobicContact CD2-CD1 4.09Å; L384-F411 HydrophobicContact CD2-CD2 3.88Å; L384-F411 HydrophobicContact CD2-CE1 3.91Å; L384-F411 HydrophobicContact CD2-CE2 3.73Å; L384-F411 HydrophobicContact CD2-CG 4.06Å; L384-F411 HydrophobicContact CD2-CZ 3.74Å
385Y93.4Very high75.5Confident8 Ų863.5 Ų63.53%0.03133%0.333CS..EExtended strand (participates in β ladder)trans-123.4147.7178.9-64.4-73.7000111.1W8 L371 F372 I374 W383 L406 P408W8-Y385 AromaticContact CD1-CE2 3.62Å; W8-Y385 AromaticContact CD1-CZ 3.56Å; W8-Y385 HydrophobicContact CG-CE2 4.27Å; L371-Y385 VanDerWaalsContact CA-O 3.25Å; L371-Y385 WeakPolarHBondContact CA-O 3.36Å; F372-Y385 VanDerWaalsContact CE1-CB 3.46Å; F372-Y385 HydrophobicContact CE1-CG 4.39Å; F372-Y385 AromaticContact CE2-CD2 3.75Å; F372-Y385 HydrophobicContact CE2-CD2 3.75Å; F372-Y385 HydrophobicContact CE2-CG 4.34Å; F372-Y385 VanDerWaalsContact CZ-CB 3.48Å; F372-Y385 AromaticContact CZ-CD2 3.78Å; F372-Y385 HydrophobicContact CZ-CD2 3.78Å; F372-Y385 AromaticContact CZ-CG 3.92Å; F372-Y385 HydrophobicContact CZ-CG 3.92Å; F372-Y385 PolarHBondContact N-O 3.27Å; F372-Y385 VanDerWaalsContact N-O 3.08Å; F372-Y385 PolarHBondContact O-N 3.05Å; I374-Y385 HydrophobicContact CD1-CE2 4.35Å; W383-Y385 HydrophobicContact CB-CD2 4.31Å; W383-Y385 HydrophobicContact CB-CE2 3.47Å; W383-Y385 VanDerWaalsContact CB-CE2 3.47Å; W383-Y385 HydrophobicContact CG-CE2 4.43Å; Y385-L406 HydrophobicContact CD1-CB 3.65Å; Y385-L406 HydrophobicContact CE1-CB 4.31Å; Y385-L406 HydrophobicContact CG-CB 4.37Å; Y385-P408 HydrophobicContact CE1-CG 4.06Å
386D92.1Very high72.3Confident4 Ų468.9 Ų68.92%0.02137%0.366CS..EExtended strand (participates in β ladder)trans-112.2121.3178.2-173.5-11.9000110.4L371 D388 L406 K409 H599L371-D386 HydrophobicContact CD2-CB 3.49Å; L371-D386 VanDerWaalsContact CD2-CB 3.49Å; D386-D388 VanDerWaalsContact C-N 3.33Å; D386-D388 WeakPolarHBondContact OD1-CB 3.42Å; D386-D388 PolarHBondContact OD1-N 3.36Å; D386-L406 WeakPolarHBondContact O-CD2 3.4Å; D386-K409 HydrophobicContact CB-CD 4.5Å; D386-K409 HydrophobicContact CB-CG 3.96Å; D386-H599 IonicContact OD2-CE1 3.67Å; D386-H599 PolarHBondContact OD2-CE1 2.86Å; D386-H599 VanDerWaalsContact OD2-CE1 3.23Å; D386-H599 IonicContact OD2-NE2 2.67Å
387L90Very high69Low0 Ų075.9 Ų75.90%040%0.404CS..SBendtrans-77.3-20-179.2-64.3176.4000113.1V10 N370 F372 D389 S390 L406 I607 A621 F628 V630V10-L387 HydrophobicContact CG2-CD2 3.81Å; N370-L387 HydrophobicContact CB-CB 4.32Å; N370-L387 PolarHBondContact O-N 2.85Å; F372-L387 HydrophobicContact CD1-CD1 4.31Å; F372-L387 HydrophobicContact CD1-CD2 4.11Å; F372-L387 HydrophobicContact CD1-CG 4Å; F372-L387 HydrophobicContact CE1-CD2 3.53Å; F372-L387 HydrophobicContact CE1-CG 3.91Å; L387-D389 VanDerWaalsContact C-N 3.29Å; L387-D389 PolarHBondContact O-N 3.07Å; L387-S390 PolarHBondContact O-N 3.11Å; L387-S390 PolarHBondContact O-OG 2.87Å; L387-L406 HydrophobicContact CD2-CD1 4.13Å; L387-I607 HydrophobicContact CD1-CD1 3.49Å; L387-I607 VanDerWaalsContact CD1-CD1 3.49Å; L387-I607 HydrophobicContact CG-CD1 4.34Å; L387-A621 HydrophobicContact CD1-CB 4.14Å; L387-F628 HydrophobicContact CB-CD1 4.06Å; L387-F628 HydrophobicContact CB-CE1 4.14Å; L387-F628 HydrophobicContact CB-CG 4.44Å; L387-F628 HydrophobicContact CD1-CB 3.75Å; L387-F628 HydrophobicContact CD1-CD1 4.14Å; L387-F628 HydrophobicContact CD1-CD2 3.89Å; L387-F628 HydrophobicContact CD1-CG 3.67Å; L387-F628 HydrophobicContact CD2-CB 4.36Å; L387-F628 HydrophobicContact CG-CD1 4.5Å; L387-F628 HydrophobicContact CG-CG 4.48Å; L387-V630 HydrophobicContact CD2-CG2 3.66Å
388D82.1Confident66Low55 Ų5579.4 Ų79.429%0.29444%0.435SS..G310 helixtrans-73.1-23.1-178.7-72.4-22.3000112.2N370 D386 S390 S391N370-D388 VanDerWaalsContact ND2-CG 3.3Å; N370-D388 PolarHBondContact ND2-OD1 3.45Å; N370-D388 PolarHBondContact ND2-OD2 2.8Å; N370-D388 VanDerWaalsContact ND2-OD2 3.1Å; D386-D388 VanDerWaalsContact C-N 3.33Å; D386-D388 WeakPolarHBondContact OD1-CB 3.42Å; D386-D388 PolarHBondContact OD1-N 3.36Å; D388-S390 PolarHBondContact O-N 2.96Å; D388-S390 VanDerWaalsContact O-N 3.13Å; D388-S391 WeakPolarHBondContact O-CB 3.4Å; D388-S391 PolarHBondContact O-N 3.11Å; D388-S391 PolarHBondContact O-OG 3.25Å
389D72.8Confident62.9Low69 Ų6978.3 Ų78.337%0.36945%0.449SS..G310 helixtrans-52.2-35.8173.9-88.4-3.1000112.2L387 S391 L406 S407 K409L387-D389 VanDerWaalsContact C-N 3.29Å; L387-D389 PolarHBondContact O-N 3.07Å; D389-S391 VanDerWaalsContact C-N 3.3Å; D389-S391 PolarHBondContact O-N 3.12Å; D389-L406 HydrophobicContact CB-CD2 4.48Å; D389-S407 PolarHBondContact OD2-OG 2.87Å; D389-S407 VanDerWaalsContact OD2-OG 3.12Å; D389-K409 VanDerWaalsContact CG-NZ 3.25Å; D389-K409 IonicContact OD1-NZ 3.63Å; D389-K409 PolarHBondContact OD1-NZ 3.29Å; D389-K409 WeakPolarHBondContact OD2-CE 3.49Å; D389-K409 IonicContact OD2-NZ 3.05Å; D389-K409 PolarHBondContact OD2-NZ 2.89Å
390S60.2Low60.1Low52 Ų5278.2 Ų78.236%0.36446%0.455SS..G310 helixtrans-76.5-16.1-17870.40000113.9L387 D388 N392L387-S390 PolarHBondContact O-N 3.11Å; L387-S390 PolarHBondContact O-OG 2.87Å; D388-S390 PolarHBondContact O-N 2.96Å; D388-S390 VanDerWaalsContact O-N 3.13Å; S390-N392 VanDerWaalsContact C-N 3.31Å; S390-N392 PolarHBondContact O-N 3.09Å
391S51.9Low57.4Low59 Ų5985.3 Ų85.341%0.41349%0.486SS..G310 helixtrans-85.73-171.6730000114.4D388 D389 P393D388-S391 WeakPolarHBondContact O-CB 3.4Å; D388-S391 PolarHBondContact O-N 3.11Å; D388-S391 PolarHBondContact O-OG 3.25Å; D389-S391 VanDerWaalsContact C-N 3.3Å; D389-S391 PolarHBondContact O-N 3.12Å; S391-P393 WeakPolarHBondContact O-CD 3.31Å
392N39.9Very low55.3Low119 Ų11988.1 Ų88.164%0.63650%0.502SS*.  trans-99.993.4-178.8-118.3-16.3000111.6S390 Y394S390-N392 VanDerWaalsContact C-N 3.31Å; S390-N392 PolarHBondContact O-N 3.09Å; N392-Y394 PolarHBondContact O-N 2.78Å
393P32.5Very low53.4Low96 Ų9687.2 Ų87.262%0.62351%0.513SS*.THydrogen-bonded Turntrans-69.38.4-179.827-35.5000115.3S391S391-P393 WeakPolarHBondContact O-CD 3.31Å
394Y32.8Very low52.5Low203 Ų20389.3 Ų89.380%0.79653%0.531SS*.THydrogen-bonded Turntrans-94.51-176-67.8-70.5000115.6N392 T396N392-Y394 PolarHBondContact O-N 2.78Å; Y394-T396 VanDerWaalsContact C-N 3.34Å; Y394-T396 PolarHBondContact O-N 2.82Å
395N29.3Very low52.1Low161 Ų16193.1 Ų93.186%0.86155%0.545SS*.  trans-95.956.7170.3-101.7-11.3000111.9
396T27.2Very low51.9Low114 Ų11493.3 Ų93.370%0.69955%0.547SS*.  trans-111.862.8166.546.70000109.7Y394Y394-T396 VanDerWaalsContact C-N 3.34Å; Y394-T396 PolarHBondContact O-N 2.82Å
397N25.6Very low51.8Low152 Ų15294.8 Ų94.881%0.81356%0.558SS**  trans-15987.6165-88.5-36.5000110
398S29.3Very low51.8Low114 Ų11496.2 Ų96.280%0.79757%0.567SS**  trans165.9136.3136.4-77.40000110.4C400S398-C400 PolarHBondContact O-N 2.8Å
399A25.2Very low52.2Low113 Ų11394.3 Ų94.393%0.93456%0.556SS**  trans-61.998.8-17800000112.7
400C27.3Very low53.1Low87 Ų8793.7 Ų93.759%0.58855%0.549SS*.  trans-158133.9147.550.40000108.1S398 T402S398-C400 PolarHBondContact O-N 2.8Å; C400-T402 PolarHBondContact O-N 3Å; C400-T402 PolarHBondContact SG-OG1 2.74Å
401N30.1Very low54.5Low177 Ų17791.9 Ų91.995%0.94753%0.534SS*.THydrogen-bonded Turntrans-67.735.7-177.3-82.4-17.6000114
402T42.8Very low56.3Low84 Ų8489.1 Ų89.152%0.51552%0.515SS..THydrogen-bonded Turntrans-118.412.7-173.248.30000113.5C400 N404C400-T402 PolarHBondContact O-N 3Å; C400-T402 PolarHBondContact SG-OG1 2.74Å; T402-N404 PolarHBondContact O-N 3.1Å
403G50.2Low58.5Low67 Ų6783.6 Ų83.669%0.69149%0.485SS*.THydrogen-bonded Turntrans-82.7-5.1-155.600000120.7
404N73.9Confident61Low135 Ų13580.4 Ų80.472%0.72247%0.465SS*.THydrogen-bonded Turntrans-127.15.1-171.9-73.36.5000115.7Y9 T402Y9-N404 VanDerWaalsContact CB-O 3.3Å; Y9-N404 WeakPolarHBondContact CB-O 3.03Å; T402-N404 PolarHBondContact O-N 3.1Å
405Y86.2Confident63.5Low86 Ų8676 Ų7634%0.33746%0.455SS..BIsolated β-bridgetrans-79.9143.7179.6-63.1-79.8000111.3R7 W8 Y9 Q633R7-Y405 HydrophobicContact CB-CD1 3.65Å; R7-Y405 HydrophobicContact CB-CE1 3.91Å; R7-Y405 HydrophobicContact CB-CG 4.29Å; W8-Y405 CarbonylContact O-C 3.54Å; W8-Y405 WeakPolarHBondContact O-CA 3.47Å; Y9-Y405 HydrophobicContact CD1-CD1 4Å; Y9-Y405 AromaticContact CD1-CE1 3.73Å; Y9-Y405 HydrophobicContact CD1-CE1 3.73Å; Y9-Y405 HydrophobicContact CE1-CE1 4.43Å; Y9-Y405 HydrophobicContact CG-CD1 4.41Å; Y9-Y405 HydrophobicContact CG-CE1 4.44Å; Y405-Q633 PolarHBondContact OH-OE1 3.27Å
406L89.6Confident66.1Low12 Ų1270.4 Ų70.46%0.06343%0.425CS..PPolyproline II helixtrans-68.9130.1174.9-62.3178.7000109.5W8 V10 F372 Y385 D386 L387 D389 V630W8-L406 HydrophobicContact CB-CD1 4.46Å; W8-L406 PolarHBondContact O-N 3.38Å; V10-L406 HydrophobicContact CG2-CD1 4.24Å; V10-L406 HydrophobicContact CG2-CD2 4.14Å; F372-L406 HydrophobicContact CE1-CD1 4.18Å; F372-L406 HydrophobicContact CZ-CD1 4.18Å; Y385-L406 HydrophobicContact CD1-CB 3.65Å; Y385-L406 HydrophobicContact CE1-CB 4.31Å; Y385-L406 HydrophobicContact CG-CB 4.37Å; D386-L406 WeakPolarHBondContact O-CD2 3.4Å; L387-L406 HydrophobicContact CD2-CD1 4.13Å; D389-L406 HydrophobicContact CB-CD2 4.48Å; L406-V630 HydrophobicContact CD1-CG1 3.94Å
407S88.2Confident69Low36 Ų3668.8 Ų68.825%0.25242%0.417SS..PPolyproline II helixtrans-81.4131.8173.7630000109.8D389 K409D389-S407 PolarHBondContact OD2-OG 2.87Å; D389-S407 VanDerWaalsContact OD2-OG 3.12Å; S407-K409 PolarHBondContact OG-NZ 3.06Å
408P90.8Very high72Confident29 Ų2961.8 Ų61.819%0.18838%0.379CS..EExtended strand (participates in β ladder)trans-56.8140.8170-24.634.3000111.2W383 L384 Y385 L432W383-P408 HydrophobicContact CE3-CB 3.83Å; W383-P408 HydrophobicContact CE3-CG 3.94Å; W383-P408 HydrophobicContact CZ3-CB 4.26Å; W383-P408 HydrophobicContact CZ3-CG 4.24Å; L384-P408 CarbonylContact O-C 3.56Å; L384-P408 WeakPolarHBondContact O-CA 3.39Å; Y385-P408 HydrophobicContact CE1-CG 4.06Å; P408-L432 HydrophobicContact CB-CB 4.2Å; P408-L432 HydrophobicContact CB-CD2 4.24Å; P408-L432 WeakPolarHBondContact O-CB 3.31Å; P408-L432 PolarHBondContact O-N 2.84Å
409K91.3Very high74.6Confident15 Ų1556.4 Ų56.47%0.06534%0.341CS..EExtended strand (participates in β ladder)trans-116.8170179.5-53.5-59.9-167.3-1760110.8L384 D386 D389 S407 V429 A430 P431L384-K409 HydrophobicContact CB-CB 4.49Å; L384-K409 HydrophobicContact CD2-CB 4.23Å; L384-K409 HydrophobicContact CG-CB 4.17Å; L384-K409 PolarHBondContact O-N 2.74Å; D386-K409 HydrophobicContact CB-CD 4.5Å; D386-K409 HydrophobicContact CB-CG 3.96Å; D389-K409 VanDerWaalsContact CG-NZ 3.25Å; D389-K409 IonicContact OD1-NZ 3.63Å; D389-K409 PolarHBondContact OD1-NZ 3.29Å; D389-K409 WeakPolarHBondContact OD2-CE 3.49Å; D389-K409 IonicContact OD2-NZ 3.05Å; D389-K409 PolarHBondContact OD2-NZ 2.89Å; S407-K409 PolarHBondContact OG-NZ 3.06Å; K409-V429 HydrophobicContact CB-CG1 3.65Å; K409-V429 HydrophobicContact CD-CG1 4.42Å; K409-V429 HydrophobicContact CG-CG1 3.99Å; K409-A430 CarbonylContact C-O 3.58Å; K409-A430 VanDerWaalsContact CA-O 3.26Å; K409-A430 WeakPolarHBondContact CA-O 3.37Å; K409-P431 HydrophobicContact CD-CB 4.37Å; K409-P431 HydrophobicContact CD-CG 4.38Å
410R90.6Very high77.5Confident57 Ų5754.9 Ų54.922%0.21532%0.324CS..EExtended strand (participates in β ladder)trans-139.5139172.8-168.8-179.6168.4150.81.2110.4V429 A430 L432 T446R410-V429 WeakPolarHBondContact O-CA 3.19Å; R410-A430 PolarHBondContact N-O 2.84Å; R410-A430 PolarHBondContact O-N 3.07Å; R410-A430 VanDerWaalsContact O-N 3.11Å; R410-L432 HydrophobicContact CB-CD1 4.12Å; R410-T446 PolarHBondContact NH1-OG1 3.04Å
411F90.5Very high80.4Confident14 Ų1458.4 Ų58.46%0.06133%0.325CS..EExtended strand (participates in β ladder)trans-70.2144.9167-70-52.3000111.4V331 P334 F335 L371 H373 L384 I427 V429 I601V331-F411 WeakPolarHBondContact O-CE2 3.31Å; P334-F411 HydrophobicContact CB-CB 3.94Å; P334-F411 HydrophobicContact CB-CG 4.36Å; P334-F411 HydrophobicContact CG-CB 3.52Å; P334-F411 HydrophobicContact CG-CD2 3.9Å; P334-F411 HydrophobicContact CG-CG 3.96Å; F335-F411 HydrophobicContact CE2-CE1 4.28Å; F335-F411 HydrophobicContact CE2-CZ 4.17Å; L371-F411 HydrophobicContact CD1-CD1 4.46Å; L371-F411 HydrophobicContact CD1-CE1 3.37Å; L371-F411 HydrophobicContact CD1-CZ 3.73Å; H373-F411 AromaticContact CE1-CE2 3.94Å; H373-F411 AromaticContact NE2-CE2 3.36Å; H373-F411 WeakPolarHBondContact NE2-CE2 3.25Å; L384-F411 HydrophobicContact CD1-CE2 4.48Å; L384-F411 HydrophobicContact CD1-CZ 4.33Å; L384-F411 HydrophobicContact CD2-CD1 4.09Å; L384-F411 HydrophobicContact CD2-CD2 3.88Å; L384-F411 HydrophobicContact CD2-CE1 3.91Å; L384-F411 HydrophobicContact CD2-CE2 3.73Å; L384-F411 HydrophobicContact CD2-CG 4.06Å; L384-F411 HydrophobicContact CD2-CZ 3.74Å; F411-I427 HydrophobicContact CD1-CG2 4.1Å; F411-V429 HydrophobicContact CD1-CG2 3.59Å; F411-V429 HydrophobicContact CE1-CG2 3.68Å; F411-I601 HydrophobicContact CD1-CD1 3.53Å; F411-I601 HydrophobicContact CE1-CD1 3.29Å; F411-I601 HydrophobicContact CE1-CG1 4.43Å; F411-I601 HydrophobicContact CZ-CD1 4.43Å
412M88.3Confident83.2Confident1 Ų151.7 Ų51.71%0.00529%0.288CS..EExtended strand (participates in β ladder)trans-131.1107.4170.7-65.4-178.7-65.300108.2D416 I418 L422 L424 I427 F428 A430 V435 M598M412-D416 WeakPolarHBondContact CA-OD2 3.45Å; M412-I418 HydrophobicContact SD-CG2 3.79Å; M412-L422 HydrophobicContact SD-CD1 4.21Å; M412-L424 HydrophobicContact CB-CD1 3.8Å; M412-I427 WeakPolarHBondContact O-CA 3.22Å; M412-F428 HydrophobicContact CE-CB 4.22Å; M412-F428 PolarHBondContact N-O 2.8Å; M412-F428 PolarHBondContact O-N 3.22Å; M412-A430 HydrophobicContact CE-CB 3.38Å; M412-A430 HydrophobicContact SD-CB 4.41Å; M412-V435 HydrophobicContact SD-CG2 4.09Å; M412-M598 HydrophobicContact CE-CB 4.49Å; M412-M598 HydrophobicContact CE-CG 3.6Å; M412-M598 HydrophobicContact CE-SD 3.37Å; M412-M598 WeakPolarHBondContact CE-SD 3.45Å
413S87.2Confident85.2Confident3 Ų350.6 Ų50.62%0.02129%0.294CS..  trans-86.1158173.582.30000110.9P334 D415 D416 G419P334-S413 WeakPolarHBondContact O-CB 3.44Å; S413-D415 PolarHBondContact O-N 3.19Å; S413-D415 PolarHBondContact OG-N 3.2Å; S413-D416 PolarHBondContact N-OD2 2.9Å; S413-D416 PolarHBondContact O-N 3.48Å; S413-D416 PolarHBondContact OG-N 2.88Å; S413-D416 PolarHBondContact OG-OD1 2.79Å; S413-D416 PolarHBondContact OG-OD2 2.68Å; S413-G419 WeakPolarHBondContact O-CA 3.42Å
414P84.4Confident87Confident29 Ų2948.5 Ų48.519%0.18827%0.267CS..THydrogen-bonded Turntrans-53.5-29.5168.9-29.138.7000114.1S420 L424P414-S420 PolarHBondContact O-N 3.25Å; P414-L424 VanDerWaalsContact CB-O 3.26Å; P414-L424 WeakPolarHBondContact CB-O 3.39Å; P414-L424 WeakPolarHBondContact CG-O 3.4Å
415D84.6Confident87.5Confident111 Ų11147.3 Ų47.359%0.59427%0.269SS*.THydrogen-bonded Turntrans-87.1-16.1-176.4-52-58.4000112.8S337 S413S337-D415 WeakPolarHBondContact CB-OD2 3.09Å; S337-D415 PolarHBondContact OG-OD2 3.14Å; S413-D415 PolarHBondContact O-N 3.19Å; S413-D415 PolarHBondContact OG-N 3.2Å
416D84.9Confident87.5Confident42 Ų4243.8 Ų43.823%0.22526%0.257CS..SBendtrans-67.1145.7176.1-66.1-14.5000109.9M412 S413 I418 G419 S420M412-D416 WeakPolarHBondContact CA-OD2 3.45Å; S413-D416 PolarHBondContact N-OD2 2.9Å; S413-D416 PolarHBondContact O-N 3.48Å; S413-D416 PolarHBondContact OG-N 2.88Å; S413-D416 PolarHBondContact OG-OD1 2.79Å; S413-D416 PolarHBondContact OG-OD2 2.68Å; D416-I418 PolarHBondContact O-N 2.82Å; D416-G419 PolarHBondContact O-N 2.77Å; D416-S420 WeakPolarHBondContact O-CB 3.1Å; D416-S420 PolarHBondContact O-N 3.38Å
417P88.2Confident87.4Confident81 Ų8143.4 Ų43.453%0.52626%0.255SS..Hα-helixtrans-54.2-34.3177.8-26.833.8000113.3R421 T442P417-R421 WeakPolarHBondContact O-CD 3.23Å; P417-R421 WeakPolarHBondContact O-CG 3.41Å; P417-R421 PolarHBondContact O-N 2.87Å; P417-T442 HydrophobicContact CB-CG2 4.2Å
418I87.6Confident87.5Confident5 Ų543.1 Ų43.13%0.02625%0.249CC..Hα-helixtrans-74.5-46.1177.4-59.1177.7000110.6M412 D416 R421 L422 V435 F439 T442M412-I418 HydrophobicContact SD-CG2 3.79Å; D416-I418 PolarHBondContact O-N 2.82Å; I418-R421 PolarHBondContact O-N 3.27Å; I418-L422 HydrophobicContact CG2-CD1 3.97Å; I418-L422 WeakPolarHBondContact O-CG 3.28Å; I418-L422 PolarHBondContact O-N 2.89Å; I418-V435 HydrophobicContact CD1-CG1 3.57Å; I418-F439 HydrophobicContact CD1-CB 4.15Å; I418-F439 HydrophobicContact CD1-CD2 4.38Å; I418-F439 HydrophobicContact CD1-CG 4.38Å; I418-F439 HydrophobicContact CG1-CB 4.4Å; I418-F439 HydrophobicContact CG1-CD2 4.47Å; I418-F439 HydrophobicContact CG1-CG 4.3Å; I418-F439 HydrophobicContact CG2-CD2 3.69Å; I418-F439 HydrophobicContact CG2-CE2 3.58Å; I418-F439 HydrophobicContact CG2-CG 4.24Å; I418-F439 HydrophobicContact CG2-CZ 4.06Å; I418-T442 HydrophobicContact CD1-CG2 4.48Å; I418-T442 HydrophobicContact CG1-CG2 4.19Å
419G84.9Confident87.5Confident0 Ų041.7 Ų41.70%024%0.24CC..Hα-helixtrans-67.9-36.6-179.500000113.2S413 D416 L422 G423 L424S413-G419 WeakPolarHBondContact O-CA 3.42Å; D416-G419 PolarHBondContact O-N 2.77Å; G419-L422 CarbonylContact O-C 3.48Å; G419-L422 PolarHBondContact O-N 2.75Å; G419-G423 PolarHBondContact O-N 2.75Å; G419-L424 PolarHBondContact O-N 2.9Å
420S86.3Confident87.4Confident82 Ų8241 Ų4157%0.57324%0.237SC*.Hα-helixtrans-61.7-43.9172.2-1740000111.7P414 D416 L422 G423P414-S420 PolarHBondContact O-N 3.25Å; D416-S420 WeakPolarHBondContact O-CB 3.1Å; D416-S420 PolarHBondContact O-N 3.38Å; S420-L422 VanDerWaalsContact C-N 3.29Å; S420-L422 PolarHBondContact O-N 3.42Å; S420-G423 PolarHBondContact O-N 3Å; S420-G423 VanDerWaalsContact O-N 3.14Å
421R88Confident87.4Confident161 Ų16139.4 Ų39.461%0.60823%0.234SC*.Hα-helixtrans-63.2-33.7174.6-76.5174.8-172.7-1683.7113P417 I418 G423P417-R421 WeakPolarHBondContact O-CD 3.23Å; P417-R421 WeakPolarHBondContact O-CG 3.41Å; P417-R421 PolarHBondContact O-N 2.87Å; I418-R421 PolarHBondContact O-N 3.27Å; R421-G423 VanDerWaalsContact C-N 3.33Å
422L88Confident87.3Confident35 Ų3540 Ų4018%0.18324%0.238CC..Hα-helixtrans-83.6-7.7177.5-68.4175.1000113.2M412 I418 G419 S420 L424 F439 S593 V595 M598M412-L422 HydrophobicContact SD-CD1 4.21Å; I418-L422 HydrophobicContact CG2-CD1 3.97Å; I418-L422 WeakPolarHBondContact O-CG 3.28Å; I418-L422 PolarHBondContact O-N 2.89Å; G419-L422 CarbonylContact O-C 3.48Å; G419-L422 PolarHBondContact O-N 2.75Å; S420-L422 VanDerWaalsContact C-N 3.29Å; S420-L422 PolarHBondContact O-N 3.42Å; L422-L424 VanDerWaalsContact C-N 3.34Å; L422-L424 HydrophobicContact CB-CD2 4Å; L422-L424 HydrophobicContact CB-CG 3.92Å; L422-F439 HydrophobicContact CD1-CE2 4.37Å; L422-F439 HydrophobicContact CD1-CZ 4.44Å; L422-F439 HydrophobicContact CD2-CZ 4.03Å; L422-F439 HydrophobicContact CG-CZ 4.19Å; L422-S593 WeakPolarHBondContact CD2-O 3.21Å; L422-V595 HydrophobicContact CD1-CG2 3.86Å; L422-M598 HydrophobicContact CD1-SD 4.24Å
423G86.3Confident87.2Confident62 Ų6245.1 Ų45.164%0.63927%0.265SS*.THydrogen-bonded Turntrans66.233.2-177.700000113.4G419 S420 R421G419-G423 PolarHBondContact O-N 2.75Å; S420-G423 PolarHBondContact O-N 3Å; S420-G423 VanDerWaalsContact O-N 3.14Å; R421-G423 VanDerWaalsContact C-N 3.33Å
424L86.7Confident87.2Confident22 Ų2245.9 Ų45.912%0.11527%0.272CS..  trans-67.6135.1-179-57.2-177.4000110.7M412 P414 G419 L422 F428 M598M412-L424 HydrophobicContact CB-CD1 3.8Å; P414-L424 VanDerWaalsContact CB-O 3.26Å; P414-L424 WeakPolarHBondContact CB-O 3.39Å; P414-L424 WeakPolarHBondContact CG-O 3.4Å; G419-L424 PolarHBondContact O-N 2.9Å; L422-L424 VanDerWaalsContact C-N 3.34Å; L422-L424 HydrophobicContact CB-CD2 4Å; L422-L424 HydrophobicContact CB-CG 3.92Å; L424-F428 HydrophobicContact CB-CD2 4.23Å; L424-F428 HydrophobicContact CB-CE2 4.41Å; L424-F428 HydrophobicContact CD1-CB 4.14Å; L424-F428 HydrophobicContact CD1-CD2 3.89Å; L424-F428 HydrophobicContact CD1-CG 4.27Å; L424-F428 HydrophobicContact CD2-CD2 3.73Å; L424-F428 HydrophobicContact CD2-CE2 3.87Å; L424-F428 HydrophobicContact CD2-CG 4.24Å; L424-F428 HydrophobicContact CD2-CZ 4.48Å; L424-F428 HydrophobicContact CG-CD2 4.15Å; L424-M598 HydrophobicContact CD2-CE 4.15Å; L424-M598 HydrophobicContact CD2-SD 4.35Å
425S84.7Confident87.3Confident110 Ų11044.5 Ų44.577%0.76926%0.263SS*.SBendtrans-100.5-8.1174.861.90000113.6
426S85.7Confident87.4Confident12 Ų1243.2 Ų43.28%0.08425%0.253CS..SBendtrans-144.4174.9-177.558.10000109.3F428 Q600S426-F428 VanDerWaalsContact O-CD2 3.3Å; S426-F428 WeakPolarHBondContact O-CD2 3.15Å; S426-F428 WeakPolarHBondContact OG-CE2 3.41Å; S426-Q600 PolarHBondContact OG-NE2 2.94Å
427I88Confident87.4Confident4 Ų445 Ų452%0.02127%0.274CS..  trans-81132176.6-61.9142.1000109.5P334 F335 Q338 F411 M412 I601P334-I427 HydrophobicContact CB-CG2 4.4Å; P334-I427 VanDerWaalsContact O-CD1 3.22Å; P334-I427 WeakPolarHBondContact O-CD1 3.43Å; P334-I427 WeakPolarHBondContact O-CG1 3.41Å; F335-I427 HydrophobicContact CB-CD1 4.13Å; F335-I427 HydrophobicContact CD1-CD1 3.25Å; F335-I427 HydrophobicContact CD2-CD1 4.19Å; F335-I427 HydrophobicContact CE1-CD1 3.6Å; F335-I427 HydrophobicContact CE2-CD1 4.48Å; F335-I427 HydrophobicContact CG-CD1 3.6Å; F335-I427 HydrophobicContact CZ-CD1 4.22Å; Q338-I427 VanDerWaalsContact CD-CD1 3.47Å; Q338-I427 HydrophobicContact CG-CD1 4.23Å; Q338-I427 VanDerWaalsContact NE2-CG1 3.31Å; F411-I427 HydrophobicContact CD1-CG2 4.1Å; M412-I427 WeakPolarHBondContact O-CA 3.22Å; I427-I601 HydrophobicContact CB-CD1 4.1Å; I427-I601 HydrophobicContact CG2-CD1 3.38Å; I427-I601 HydrophobicContact CG2-CG1 4.26Å; I427-I601 PolarHBondContact O-N 3.48Å
428F89.8Confident87.3Confident30 Ų3044.5 Ų44.513%0.13227%0.267CS..EExtended strand (participates in β ladder)trans-115.5159.8173.6-74.6-105000110.3M412 L424 S426 M598 H599 Q600M412-F428 HydrophobicContact CE-CB 4.22Å; M412-F428 PolarHBondContact N-O 2.8Å; M412-F428 PolarHBondContact O-N 3.22Å; L424-F428 HydrophobicContact CB-CD2 4.23Å; L424-F428 HydrophobicContact CB-CE2 4.41Å; L424-F428 HydrophobicContact CD1-CB 4.14Å; L424-F428 HydrophobicContact CD1-CD2 3.89Å; L424-F428 HydrophobicContact CD1-CG 4.27Å; L424-F428 HydrophobicContact CD2-CD2 3.73Å; L424-F428 HydrophobicContact CD2-CE2 3.87Å; L424-F428 HydrophobicContact CD2-CG 4.24Å; L424-F428 HydrophobicContact CD2-CZ 4.48Å; L424-F428 HydrophobicContact CG-CD2 4.15Å; S426-F428 VanDerWaalsContact O-CD2 3.3Å; S426-F428 WeakPolarHBondContact O-CD2 3.15Å; S426-F428 WeakPolarHBondContact OG-CE2 3.41Å; F428-M598 HydrophobicContact CB-CG 3.84Å; F428-M598 HydrophobicContact CB-SD 4.18Å; F428-M598 HydrophobicContact CD1-CE 4.11Å; F428-M598 HydrophobicContact CD1-CG 3.77Å; F428-M598 HydrophobicContact CD1-SD 4.23Å; F428-M598 HydrophobicContact CE1-CE 4.39Å; F428-M598 HydrophobicContact CG-CG 4.15Å; F428-M598 HydrophobicContact CG-SD 4.33Å; F428-H599 CarbonylContact C-O 3.51Å; F428-H599 VanDerWaalsContact CA-O 3.3Å; F428-H599 WeakPolarHBondContact CA-O 3.47Å; F428-H599 WeakPolarHBondContact CD1-O 3.5Å; F428-Q600 HydrophobicContact CD1-CB 4.08Å; F428-Q600 HydrophobicContact CE1-CB 3.73Å; F428-Q600 HydrophobicContact CE2-CB 4.49Å; F428-Q600 HydrophobicContact CZ-CB 3.95Å; F428-Q600 HydrophobicContact CZ-CG 4.36Å
429V90.6Very high87.1Confident0 Ų045.6 Ų45.60%027%0.271CS..EExtended strand (participates in β ladder)trans-120.6136.3171.81750000107.7L371 K409 R410 F411 M598 H599 I601L371-V429 HydrophobicContact CD1-CG2 3.61Å; L371-V429 HydrophobicContact CD2-CG1 4.36Å; K409-V429 HydrophobicContact CB-CG1 3.65Å; K409-V429 HydrophobicContact CD-CG1 4.42Å; K409-V429 HydrophobicContact CG-CG1 3.99Å; R410-V429 WeakPolarHBondContact O-CA 3.19Å; F411-V429 HydrophobicContact CD1-CG2 3.59Å; F411-V429 HydrophobicContact CE1-CG2 3.68Å; V429-M598 VanDerWaalsContact O-CA 3.27Å; V429-M598 WeakPolarHBondContact O-CA 3.35Å; V429-H599 PolarHBondContact N-O 2.84Å; V429-H599 PolarHBondContact O-N 2.74Å; V429-I601 HydrophobicContact CG2-CD1 3.61Å; V429-I601 HydrophobicContact CG2-CG1 3.43Å; V429-I601 VanDerWaalsContact CG2-CG1 3.43Å
430A90.3Very high86.5Confident0 Ų049.6 Ų49.60%030%0.297CS..EExtended strand (participates in β ladder)trans-136.4155.1173.200000111.4K409 R410 M412 L432 V435 V595 M598K409-A430 CarbonylContact C-O 3.58Å; K409-A430 VanDerWaalsContact CA-O 3.26Å; K409-A430 WeakPolarHBondContact CA-O 3.37Å; R410-A430 PolarHBondContact N-O 2.84Å; R410-A430 PolarHBondContact O-N 3.07Å; R410-A430 VanDerWaalsContact O-N 3.11Å; M412-A430 HydrophobicContact CE-CB 3.38Å; M412-A430 HydrophobicContact SD-CB 4.41Å; A430-L432 PolarHBondContact O-N 3.43Å; A430-V435 HydrophobicContact CB-CG2 3.73Å; A430-V595 HydrophobicContact CB-CB 4.47Å; A430-V595 HydrophobicContact CB-CG1 3.76Å; A430-M598 HydrophobicContact CB-CB 4.09Å; A430-M598 HydrophobicContact CB-CG 4.28Å
431P90Very high85.3Confident23 Ų2352.8 Ų52.815%0.14930%0.303CS..EExtended strand (participates in β ladder)trans-56.8133.5170.1-19.330.6000111.3K409 D433 A434 V435 P596K409-P431 HydrophobicContact CD-CB 4.37Å; K409-P431 HydrophobicContact CD-CG 4.38Å; P431-D433 VanDerWaalsContact C-N 3.34Å; P431-D433 PolarHBondContact O-N 3.01Å; P431-A434 HydrophobicContact CB-CB 4.17Å; P431-A434 HydrophobicContact CG-CB 4.5Å; P431-A434 WeakPolarHBondContact O-CB 3.38Å; P431-A434 PolarHBondContact O-N 3.27Å; P431-A434 VanDerWaalsContact O-N 3.13Å; P431-V435 PolarHBondContact O-N 2.99Å; P431-V435 VanDerWaalsContact O-N 3.17Å; P431-P596 WeakPolarHBondContact CD-O 3.26Å
432L88.7Confident83.9Confident26 Ų2646.3 Ų46.314%0.13628%0.281CS..Hα-helixtrans-58.6-46-176.4-177.863.1000111.4W383 P408 R410 A430 A434 V435 E436W383-L432 HydrophobicContact CZ3-CD2 3.94Å; P408-L432 HydrophobicContact CB-CB 4.2Å; P408-L432 HydrophobicContact CB-CD2 4.24Å; P408-L432 WeakPolarHBondContact O-CB 3.31Å; P408-L432 PolarHBondContact O-N 2.84Å; R410-L432 HydrophobicContact CB-CD1 4.12Å; A430-L432 PolarHBondContact O-N 3.43Å; L432-A434 PolarHBondContact O-N 3.29Å; L432-V435 PolarHBondContact O-N 2.93Å; L432-V435 VanDerWaalsContact O-N 3.07Å; L432-E436 HydrophobicContact CD1-CG 4.39Å; L432-E436 HydrophobicContact CG-CG 4.45Å; L432-E436 WeakPolarHBondContact O-CG 3.2Å; L432-E436 PolarHBondContact O-N 2.79Å
433D87.4Confident82.2Confident109 Ų10945.4 Ų45.458%0.58328%0.278SS*.Hα-helixtrans-57.3-36.8178.2-58.1-13.5000112.6P431 A437P431-D433 VanDerWaalsContact C-N 3.34Å; P431-D433 PolarHBondContact O-N 3.01Å; D433-A437 VanDerWaalsContact O-CB 3.29Å; D433-A437 WeakPolarHBondContact O-CB 3.45Å; D433-A437 PolarHBondContact O-N 3Å
434A86.9Confident79.8Confident19 Ų1946.3 Ų46.316%0.15727%0.274CS..Hα-helixtrans-72.3-36.9179.200000111.8P431 L432 L438 V595P431-A434 HydrophobicContact CB-CB 4.17Å; P431-A434 HydrophobicContact CG-CB 4.5Å; P431-A434 WeakPolarHBondContact O-CB 3.38Å; P431-A434 PolarHBondContact O-N 3.27Å; P431-A434 VanDerWaalsContact O-N 3.13Å; L432-A434 PolarHBondContact O-N 3.29Å; A434-L438 WeakPolarHBondContact O-CG 3.45Å; A434-L438 PolarHBondContact O-N 3.05Å; A434-V595 HydrophobicContact CB-CG1 3.9Å
435V85.9Confident77.2Confident0 Ų052 Ų520%030%0.3CS..Hα-helixtrans-68.3-44.3174.9178.50000110.3M412 I418 A430 P431 L432 A437 L438 F439 V595M412-V435 HydrophobicContact SD-CG2 4.09Å; I418-V435 HydrophobicContact CD1-CG1 3.57Å; A430-V435 HydrophobicContact CB-CG2 3.73Å; P431-V435 PolarHBondContact O-N 2.99Å; P431-V435 VanDerWaalsContact O-N 3.17Å; L432-V435 PolarHBondContact O-N 2.93Å; L432-V435 VanDerWaalsContact O-N 3.07Å; V435-A437 PolarHBondContact O-N 2.92Å; V435-L438 PolarHBondContact O-N 2.85Å; V435-F439 HydrophobicContact CG1-CD2 4.36Å; V435-F439 WeakPolarHBondContact O-CB 3.22Å; V435-F439 PolarHBondContact O-N 2.92Å; V435-V595 HydrophobicContact CG2-CG1 4.15Å
436E87Confident74.8Confident84 Ų8450.1 Ų50.139%0.39328%0.284SS..Hα-helixtrans-63.2-39.6177.5-75-176.3178.900112.8L432 L438 P440 T443L432-E436 HydrophobicContact CD1-CG 4.39Å; L432-E436 HydrophobicContact CG-CG 4.45Å; L432-E436 WeakPolarHBondContact O-CG 3.2Å; L432-E436 PolarHBondContact O-N 2.79Å; E436-L438 VanDerWaalsContact C-N 3.34Å; E436-L438 PolarHBondContact O-N 2.77Å; E436-P440 WeakPolarHBondContact O-CA 3.43Å; E436-T443 HydrophobicContact CG-CG2 3.68Å
437A85.5Confident72.2Confident81 Ų8154.6 Ų54.667%0.66932%0.315SS*.Hα-helixtrans-65.8-34.917700000113D433 V435D433-A437 VanDerWaalsContact O-CB 3.29Å; D433-A437 WeakPolarHBondContact O-CB 3.45Å; D433-A437 PolarHBondContact O-N 3Å; V435-A437 PolarHBondContact O-N 2.92Å
438L84.2Confident69.3Low70 Ų7058 Ų5837%0.36634%0.339SS..Hα-helixtrans-88.7-29-178.6-71.7171.9000113.4A434 V435 E436 P440 V595A434-L438 WeakPolarHBondContact O-CG 3.45Å; A434-L438 PolarHBondContact O-N 3.05Å; V435-L438 PolarHBondContact O-N 2.85Å; E436-L438 VanDerWaalsContact C-N 3.34Å; E436-L438 PolarHBondContact O-N 2.77Å; L438-P440 VanDerWaalsContact C-CD 3.44Å; L438-V595 HydrophobicContact CD1-CB 4.04Å; L438-V595 HydrophobicContact CD1-CG1 4.07Å; L438-V595 HydrophobicContact CD1-CG2 3.76Å
439F83.1Confident66.4Low28 Ų2863.3 Ų63.312%0.12336%0.364CS..  trans-131.455.5-175-57.3-76.2000112.7I418 L422 V435 E441 T442 T443 V595I418-F439 HydrophobicContact CD1-CB 4.15Å; I418-F439 HydrophobicContact CD1-CD2 4.38Å; I418-F439 HydrophobicContact CD1-CG 4.38Å; I418-F439 HydrophobicContact CG1-CB 4.4Å; I418-F439 HydrophobicContact CG1-CD2 4.47Å; I418-F439 HydrophobicContact CG1-CG 4.3Å; I418-F439 HydrophobicContact CG2-CD2 3.69Å; I418-F439 HydrophobicContact CG2-CE2 3.58Å; I418-F439 HydrophobicContact CG2-CG 4.24Å; I418-F439 HydrophobicContact CG2-CZ 4.06Å; L422-F439 HydrophobicContact CD1-CE2 4.37Å; L422-F439 HydrophobicContact CD1-CZ 4.44Å; L422-F439 HydrophobicContact CD2-CZ 4.03Å; L422-F439 HydrophobicContact CG-CZ 4.19Å; V435-F439 HydrophobicContact CG1-CD2 4.36Å; V435-F439 WeakPolarHBondContact O-CB 3.22Å; V435-F439 PolarHBondContact O-N 2.92Å; F439-E441 PolarHBondContact O-N 3.45Å; F439-E441 VanDerWaalsContact O-N 3.09Å; F439-T442 PolarHBondContact O-N 3.16Å; F439-T443 PolarHBondContact O-OG1 3.17Å; F439-V595 HydrophobicContact CE2-CG2 3.98Å
440P73.8Confident63.5Low83 Ų8366.1 Ų66.154%0.53938%0.384SS..Hα-helixtrans-60.5-27.7-173.824.8-35.1000113.6E436 L438 T442E436-P440 WeakPolarHBondContact O-CA 3.43Å; L438-P440 VanDerWaalsContact C-CD 3.44Å; P440-T442 VanDerWaalsContact C-N 3.27Å; P440-T442 PolarHBondContact O-N 3.12Å
441E61.2Low60.5Low149 Ų14970.8 Ų70.870%0.69642%0.417SS*.Hα-helixtrans-71.1-18.7-179.8-62.6-175.216900113.8F439F439-E441 PolarHBondContact O-N 3.45Å; F439-E441 VanDerWaalsContact O-N 3.09Å
442T58.1Low57.5Low25 Ų2574.6 Ų74.615%0.15344%0.442CS..Hα-helixtrans-102.4-23.6-169.5-290000112.4P417 I418 F439 P440P417-T442 HydrophobicContact CB-CG2 4.2Å; I418-T442 HydrophobicContact CD1-CG2 4.48Å; I418-T442 HydrophobicContact CG1-CG2 4.19Å; F439-T442 PolarHBondContact O-N 3.16Å; P440-T442 VanDerWaalsContact C-N 3.27Å; P440-T442 PolarHBondContact O-N 3.12Å
443T53Low54.6Low17 Ų1778.1 Ų78.110%0.10447%0.469CS..Hα-helixtrans-84.6-25.8-178.610000113.7E436 F439 Q445 T446E436-T443 HydrophobicContact CG-CG2 3.68Å; F439-T443 PolarHBondContact O-OG1 3.17Å; T443-Q445 PolarHBondContact O-N 3.29Å; T443-T446 PolarHBondContact O-N 3.31Å; T443-T446 VanDerWaalsContact O-N 3.15Å; T443-T446 PolarHBondContact O-OG1 3.29Å; T443-T446 VanDerWaalsContact O-OG1 3.04Å
444S35.3Very low51.8Low80 Ų8078.3 Ų78.356%0.55947%0.47SS*.THydrogen-bonded Turntrans-68.5-10.8178.146.90000114.2
445Q31.9Very low48.9Very low143 Ų14384.5 Ų84.567%0.66850%0.501SS*.THydrogen-bonded Turntrans-101.5-6.4174.3-65.9-176.94.500113.5T443 H449T443-Q445 PolarHBondContact O-N 3.29Å; Q445-H449 PolarHBondContact O-CD2 3.03Å
446T34.6Very low46.2Very low70 Ų7090.6 Ų90.643%0.42953%0.533SS..THydrogen-bonded Turntrans-98.9-13.9-176.849.40000114.8R410 T443 S448R410-T446 PolarHBondContact NH1-OG1 3.04Å; T443-T446 PolarHBondContact O-N 3.31Å; T443-T446 VanDerWaalsContact O-N 3.15Å; T443-T446 PolarHBondContact O-OG1 3.29Å; T443-T446 VanDerWaalsContact O-OG1 3.04Å; T446-S448 VanDerWaalsContact C-N 3.25Å; T446-S448 PolarHBondContact O-N 3.38Å
447S30.6Very low43.4Very low106 Ų10693.1 Ų93.174%0.74155%0.549SS*.THydrogen-bonded Turntrans-81.84.6177.160.20000114.5
448S27.7Very low40.7Very low75 Ų75101 Ų10152%0.52456%0.562SS.*THydrogen-bonded Turntrans-126.711.6-176.357.90000114.8T446T446-S448 VanDerWaalsContact C-N 3.25Å; T446-S448 PolarHBondContact O-N 3.38Å
449H28.5Very low38.1Very low142 Ų142104.9 Ų104.966%0.65758%0.583SS**  trans-12720.4-175.5-77.1-67.8000115.3Q445Q445-H449 PolarHBondContact O-CD2 3.03Å
450S29.8Very low35.5Very low58 Ų58113.1 Ų113.141%0.40662%0.619SS.*SBendtrans-94.77.6169.5550000114.2G380G380-S450 PolarHBondContact O-OG 3.13Å
451S26.8Very low33.6Very low99 Ų99115.4 Ų115.469%0.69263%0.631SS**  trans-125.978.6167.965.30000110S453S451-S453 PolarHBondContact O-N 3.22Å; S451-S453 VanDerWaalsContact O-N 3.13Å
452C27Very low32.2Very low102 Ų102115 Ų11569%0.68963%0.634SS**  trans-76.595.6164.7-83.80000108.7D454C452-D454 PolarHBondContact O-N 2.81Å
453S28.1Very low30.9Very low101 Ų101121.9 Ų121.971%0.70667%0.67SS**  trans-61.7117.3141.954.70000107S451 N455S451-S453 PolarHBondContact O-N 3.22Å; S451-S453 VanDerWaalsContact O-N 3.13Å; S453-N455 VanDerWaalsContact C-N 3.3Å; S453-N455 PolarHBondContact O-N 3Å
454D28.6Very low30.1Very low113 Ų113126.3 Ų126.360%0.60470%0.702SS**  trans-55.888.5175.3-76.9-32.4000111.5C452 N456C452-D454 PolarHBondContact O-N 2.81Å; D454-N456 VanDerWaalsContact C-N 3.34Å
455N27.5Very low30.2Very low148 Ų148127.2 Ų127.279%0.79171%0.708SS**  trans-88.885.9139.7-82.2-26.3000106.1S453 D457S453-N455 VanDerWaalsContact C-N 3.3Å; S453-N455 PolarHBondContact O-N 3Å; N455-D457 PolarHBondContact O-N 3.32Å
456N28.7Very low30.3Very low129 Ų129127.6 Ų127.669%0.6971%0.714SS**  trans-64.587.4163.4-83.5-44.3000108.6D454D454-N456 VanDerWaalsContact C-N 3.34Å
457D27.2Very low30Very low136 Ų136130.6 Ų130.673%0.72773%0.733SS**  trans-135.359.7172-116.2-10.7000110N455N455-D457 PolarHBondContact O-N 3.32Å
458W30.1Very low30.2Very low246 Ų246133.7 Ų133.793%0.93274%0.74SS**  trans-112.767.3160.8-75.385.4000108.9
459N29.7Very low30.2Very low152 Ų152138.5 Ų138.581%0.81375%0.754SS**  trans-158.369.3167.6-91.1-34000109.5
460K27Very low30.5Very low202 Ų202138.1 Ų138.188%0.87876%0.762SS**  trans-166.273.4169-122.1172.8-174.2174.60115.5
461V33.6Very low30.6Very low131 Ų131140.8 Ų140.879%0.79478%0.781SS**  trans-156.6106.7157.2-172.80000102.5
462D31.6Very low30.9Very low140 Ų140142.3 Ų142.375%0.74979%0.788SS**SBendcis-149.8140.535.7-76.5-53.9000108.8
463D32.3Very low31.2Very low169 Ų169141.2 Ų141.290%0.90479%0.794SS**  trans172.8100.9132.2-96.6-20.9000109.7
464S35.4Very low31.2Very low111 Ų111148 Ų14878%0.77680%0.804SS**  trans-83.613416954.70000110.7
465S37.1Very low31.4Very low99 Ų99149 Ų14969%0.69281%0.814SS**  trans106.5105.3147.976.80000118.6
466N34.1Very low31.5Very low150 Ų150151.3 Ų151.380%0.80282%0.817SS**  trans78.792.2136.5-62.1-15.2000119.1
467T29.4Very low31.8Very low134 Ų134153 Ų15382%0.82283%0.825SS**  trans-28.2126.1140.343.90000114.4
468L34.2Very low32.1Very low170 Ų170151.1 Ų151.189%0.8982%0.823SS**  -164.3137.2122.3-99.5160.9000109.8
469E28.7Very low32.1Very low176 Ų176145.6 Ų145.682%0.82281%0.812SS**  trans-58.9151.3-174.6-60.1172139.600113.8
470V33.7Very low32.3Very low135 Ų135145 Ų14582%0.81882%0.818SS**  155.4107.2129.9167.50000110.5
471S31.4Very low32.5Very low114 Ų114142.9 Ų142.980%0.79781%0.811SS**  trans23.2155.8139.5-61.10000123.8
472P34.5Very low32.7Very low131 Ų131144 Ų14485%0.85181%0.812SS**  trans-102.3156.9-13438.6-35.5000116
473G32.1Very low33.1Very low78 Ų78144.1 Ų144.180%0.80481%0.812SS**  trans-153.1113.2178.600000114.4
474R28.6Very low33Very low244 Ų244143.1 Ų143.192%0.92181%0.807SS**  trans-42.1140.8167.3-102170.3165.7179.2-1.7115.4
475T33.1Very low33.2Very low133 Ų133146.3 Ų146.382%0.81681%0.814SS**  178.6104.712529.60000110
476K29.9Very low33.2Very low198 Ų198148.9 Ų148.986%0.86182%0.82SS**  50.3118.598.1-87.3-168.2177.6-1750116.8
477L33.5Very low33.4Very low163 Ų163146.9 Ų146.985%0.85382%0.816SS**  trans-179.599.8131.1-91.8151000107.4
478S34.2Very low33.7Very low97 Ų97145.8 Ų145.868%0.67881%0.81SS**  71.7141.297.368.70000114.7
479N30.9Very low33.5Very low131 Ų131146.6 Ų146.670%0.70181%0.81SS**  cis175136.7-19.8-135.421.2000103.5
480C32.7Very low33.9Very low140 Ų140145.9 Ų145.995%0.94681%0.812SS**  trans-161.2101145.8-960000108.6
481Q32.2Very low34Very low157 Ų157145.3 Ų145.373%0.73481%0.809SS**  trans-98.2158.8172.1-80.9173.4-58.200110.3
482L37.6Very low34.3Very low155 Ų155146.1 Ų146.181%0.81281%0.811SS**  trans170130.1136.1-83.8134.8000105.2
483D38.9Very low34.3Very low142 Ų142145.5 Ų145.576%0.75981%0.81SS**  cis-160.5147.67-93.4-34.2000110
484D30.3Very low34.4Very low148 Ų148146 Ų14679%0.79181%0.807SS**  trans-86.9143.7173.5-92.2-41.1000112.4
485L40.2Very low34.9Very low177 Ų177139.8 Ų139.893%0.92780%0.798SS**  trans-142.7135.4143.2-82.2179.4000110.9
486N36.3Very low35Very low154 Ų154139.2 Ų139.282%0.82480%0.796SS**  trans-68.2168.3-161.4-90.8-40.8000118.4
487P40.2Very low35.3Very low108 Ų108134.7 Ų134.770%0.70179%0.786SS**  trans-101.5-177.4-156.141.1-35.4000114.6
488P34.5Very low35.1Very low110 Ų110130.7 Ų130.771%0.71478%0.784SS**  trans-136152.4132.534.4-19.7000114.9
489E30.5Very low35.1Very low187 Ų187131.3 Ų131.387%0.87479%0.788SS**  trans3.3121.1158.8-66.9171146.800118.1
490N35.8Very low35.2Very low161 Ų161135.3 Ų135.386%0.86180%0.799SS**  trans-142.9126.8155.2-89.5-40.7000111.7
491T37.8Very low35.5Very low124 Ų124136.9 Ų136.976%0.76179%0.785SS**  trans-58.2152.9172.131.50000112.9S493T491-S493 PolarHBondContact O-N 3.03Å
492P36.3Very low35.6Very low131 Ų131139.4 Ų139.485%0.85179%0.788SS**  trans-74.3115.3175.529.5-29.6000109.9
493S34Very low35.3Very low118 Ų118141.4 Ų141.483%0.82579%0.79SS**PPolyproline II helixtrans-74121.3171.7530000110.6T491T491-S493 PolarHBondContact O-N 3.03Å
494A35.3Very low35.1Very low89 Ų89141.7 Ų141.774%0.73679%0.787SS**PPolyproline II helixtrans-65.1148170.500000111.8
495P38.2Very low35.1Very low113 Ų113141.9 Ų141.973%0.73479%0.786SS**PPolyproline II helixtrans-68.4148.1173.429.7-32.4000110.5T497P495-T497 PolarHBondContact O-N 3.17Å
496P36.3Very low34.8Very low120 Ų120141 Ų14178%0.77978%0.782SS**PPolyproline II helixtrans-73.2122.4-17529.1-31.8000110.7G498P496-G498 PolarHBondContact O-N 3.29Å; P496-G498 VanDerWaalsContact O-N 3.15Å
497T36.4Very low34.7Very low104 Ų104139.8 Ų139.864%0.63878%0.782SS**  trans-61.5111.6167.144.10000109.2P495 S499P495-T497 PolarHBondContact O-N 3.17Å; T497-S499 VanDerWaalsContact C-N 3.25Å; T497-S499 PolarHBondContact O-N 3.48Å
498G28.8Very low34.4Very low79 Ų79140.1 Ų140.181%0.81479%0.787SS**  trans-71.972.2179.600000112.6P496P496-G498 PolarHBondContact O-N 3.29Å; P496-G498 VanDerWaalsContact O-N 3.15Å
499S33.6Very low34.4Very low109 Ų109146.4 Ų146.476%0.76280%0.796SS**  trans-110.673.1161.7-84.60000109.4T497T497-S499 VanDerWaalsContact C-N 3.25Å; T497-S499 PolarHBondContact O-N 3.48Å
500K33Very low34.6Very low216 Ų216143.9 Ų143.994%0.93979%0.794SS**  trans-100.971.2164.3-80.2-174.4178.7173.60109.6
501R40Very low34.5Very low173 Ų173143.9 Ų143.965%0.65379%0.794SS**  trans-99100.4165.9-142.3175.4-176.5-160.2-3.1109.8H185H185-R501 PolarHBondContact CD2-NH1 3.33Å; H185-R501 PolarHBondContact CE1-NH1 3.3Å; H185-R501 PolarHBondContact NE2-NH1 3.27Å
502R33.9Very low34.5Very low209 Ų209145.8 Ų145.879%0.78980%0.8SS**  trans2594.5155.9-151.1177.8-153.2-173.26.2118.2Q504R502-Q504 HydrophobicContact CG-CG 4.35Å
503K31.5Very low34.3Very low198 Ų198144.5 Ų144.586%0.86179%0.794SS**  trans-81.7105.9147-113.4178.1-179.6174.10107.7I505K503-I505 PolarHBondContact O-N 3.2Å
504Q33.9Very low34.4Very low147 Ų147145 Ų14569%0.68779%0.792SS**  trans-67.1116.7162.6-84.6-177.5-11.400108.3R502R502-Q504 HydrophobicContact CG-CG 4.35Å
505I31.6Very low34.4Very low153 Ų153147.8 Ų147.879%0.78580%0.795SS**  trans-97.5114.8169.8-65.8173.5000107K503K503-I505 PolarHBondContact O-N 3.2Å
506L32.7Very low34.3Very low159 Ų159147.6 Ų147.683%0.83280%0.796SS**PPolyproline II helixtrans-64141.7164.5-88.3135.3000110S508L506-S508 PolarHBondContact O-N 3.11Å
507P33.9Very low34.3Very low127 Ų127150.3 Ų150.383%0.82580%0.798SS**PPolyproline II helixtrans-76.9117.4-178.129.9-30.6000110.8
508S34.4Very low34.1Very low116 Ų116150.7 Ų150.781%0.81180%0.803SS**PPolyproline II helixtrans-80.6129.1167.451.50000110.5L506L506-S508 PolarHBondContact O-N 3.11Å
509R35.2Very low34.4Very low241 Ų241151 Ų15191%0.90980%0.798SS**PPolyproline II helixtrans-60.5131173.2-92.9174157174.3-6.4111N511R509-N511 PolarHBondContact O-N 3.37Å
510T35Very low34.2Very low134 Ų134152.1 Ų152.182%0.82280%0.8SS**PPolyproline II helixtrans-64.6120.4167.948.90000111.1
511N33.8Very low34.3Very low162 Ų162150.8 Ų150.887%0.86680%0.797SS**PPolyproline II helixtrans-95121.1161.7-86.2-17.5000108.8R509R509-N511 PolarHBondContact O-N 3.37Å
512N36.9Very low33.8Very low163 Ų163147.5 Ų147.587%0.87280%0.801SS**PPolyproline II helixtrans-87.2131.5162.2-89.4-15000109.4
513S31.5Very low33.8Very low105 Ų105146 Ų14673%0.73480%0.803SS**PPolyproline II helixtrans-57.8144.7172.849.60000114.1
514T37.3Very low34.1Very low127 Ų127144.5 Ų144.578%0.77980%0.799SS**  -172.7115.9124.732.80000110.5
515D34.2Very low34.2Very low149 Ų149143.9 Ų143.980%0.79780%0.796SS**  trans35.7119.1136.8-56.8-25.9000121.3
516S37.4Very low34.3Very low109 Ų109143.9 Ų143.976%0.76279%0.79SS**  156.512699.254.30000113.9
517H35.5Very low34.5Very low176 Ų176141.2 Ų141.282%0.81579%0.785SS**  trans56.1119.5140.9-78.2-80.4000124.2
518C32.4Very low34.5Very low112 Ų112145.8 Ų145.876%0.75779%0.786SS**  105.5117.4121.4-87.20000121.8
519A34.4Very low34.5Very low85 Ų85147 Ų14770%0.70278%0.783SS**  trans60.2105.8138.100000119
520V29.7Very low34.4Very low133 Ų133140.4 Ų140.481%0.80677%0.772SS**  53.1105.282.2-170.30000113.7
521Q34.3Very low34.5Very low188 Ų188142.4 Ų142.488%0.87977%0.772SS**  -177.8138119.6-96.11770.600111.9
522S29.6Very low34.4Very low105 Ų105143.7 Ų143.773%0.73477%0.773SS**  trans-72.7152.1175.447.60000113.3
523E35.1Very low34.2Very low178 Ų178145.8 Ų145.883%0.83277%0.774SS**  -179.6127.3129.9-100.4177.1-163.700114.1
524H37.2Very low34.3Very low166 Ų166145.7 Ų145.777%0.76977%0.773SS**  trans44.2129.2133.6-83.5-69.7000125.2
525E35.3Very low34.3Very low134 Ų134149.3 Ų149.363%0.62678%0.778SS**  92121.2129.8-78.8-164.7157.600123.4
526K35.2Very low34.3Very low153 Ų153149.9 Ų149.967%0.66578%0.776SS**  trans79.3103.4131.7-71.8172.7-176.1149.40120.8
527S35.1Very low34.1Very low103 Ų103156.7 Ų156.772%0.7279%0.785SS**  90.2124.8112.980.10000121
528R35.5Very low33.9Very low223 Ų223155.8 Ų155.884%0.84278%0.78SS**  trans80.7116.5139.2-74.4177.6176.6-177.4-0.4120.5
529N34.8Very low34.1Very low142 Ų142159.8 Ų159.876%0.75979%0.788SS**  trans102.4119.5130.6-74.30.2000119.9
530C32.6Very low33.9Very low101 Ų101162.6 Ų162.668%0.68279%0.791SS**  trans104.4115.2136.1-74.90000120
531H35.8Very low34.1Very low177 Ų177167.8 Ų167.882%0.81980%0.796SS**  trans98.2103.2142.6-64.7-43.4000120.1
532H33Very low34Very low189 Ų189166.3 Ų166.388%0.87579%0.793SS**  trans-34.2138.3152.9-74.7-65.3000114.5
533K32.3Very low33.8Very low207 Ų207170.8 Ų170.890%0.980%0.799SS**  trans-149.4104.8140.4-104.6175.1-173.4178.90110.1
534S33.6Very low33.7Very low103 Ų103167.7 Ų167.772%0.7280%0.795SS**  trans-60138.1160164.50000109.7
535K36.5Very low33.4Very low202 Ų202167.9 Ų167.988%0.87880%0.795SS**  trans-112.287.3169.6-82.4-175.9176.5174.40109.3
536H35Very low33.1Very low162 Ų162167.5 Ų167.575%0.7580%0.798SS**  trans-68.7130.3150.3-93.6-76000109.1
537R32.9Very low32.8Very low252 Ų252168.1 Ų168.195%0.95181%0.805SS**  trans-94.897.7162.3-90.4-176.1169.9179.3-2.7108.5
538H32.3Very low32.6Very low156 Ų156168.5 Ų168.572%0.72280%0.803SS**  trans-86.2133.8156.2-94.2-75.5000108.8
539H35.9Very low32.3Very low197 Ų197166.9 Ų166.991%0.91281%0.805SS**  trans-107.8111.1160.4-102.63.4000109.6
540N29.6Very low32Very low143 Ų143169.9 Ų169.977%0.76581%0.811SS**  trans-69.5136.2170.5-75-26.3000110.9
541R33.9Very low31.7Very low242 Ų242170.5 Ų170.591%0.91382%0.815SS**  trans-146.194.6140.1-80.4-162.9176.3169.4-1.7110.8
542I32.3Very low31.4Very low158 Ų158165.9 Ų165.981%0.8182%0.815SS**  trans37.7110.2130.3-53.1170000117.4
543F25.2Very low31.4Very low199 Ų199167 Ų16787%0.87381%0.813SS**  trans-85.3160.4155.4-83.9-89.2000110.9
544P34Very low31.4Very low113 Ų113160.6 Ų160.673%0.73481%0.806SS**  -127.6144.6120.934.6-25.5000112.9
545H29.7Very low31.2Very low170 Ų170162.9 Ų162.979%0.78782%0.815SS**  trans19.2124.5143.5-92.7-95.6000117.2
546D30.8Very low30.9Very low126 Ų126158.4 Ų158.467%0.67481%0.809SS**  -165.614557.2-98.1-37.6000111.4
547M28.9Very low30.6Very low165 Ų165156.4 Ų156.481%0.81381%0.813SS**  trans36.4121.7143.3-46.4-165.175.500118.1
548V30.1Very low30.4Very low111 Ų111149.3 Ų149.367%0.67380%0.802SS**  -176.7139.363168.50000108.6
549E28.4Very low30.3Very low190 Ų190147.9 Ų147.989%0.88881%0.809SS**  trans69.9140.8154.9-73.2167.9170.100124.7
550K29Very low30Very low205 Ų205144 Ų14489%0.89180%0.799SS**  trans-84.4133.5-161.2-70.3160.4171.11730113.5
551C26.4Very low30.1Very low113 Ų113143.4 Ų143.476%0.76480%0.8SS**  trans-127.7124.4152.1-98.20000109.3Y553C551-Y553 HydrophobicContact CB-CD2 4.37Å; C551-Y553 HydrophobicContact CB-CE2 4.35Å
552G29.1Very low29.9Very low80 Ų80137.3 Ų137.383%0.82579%0.792SS**  trans-98.9119.9168.100000109.7
553Y34Very low29.7Very low213 Ų213137.9 Ų137.984%0.83580%0.797SS**  trans-116.1118.6170.9-87.6-86.1000109.7C551C551-Y553 HydrophobicContact CB-CD2 4.37Å; C551-Y553 HydrophobicContact CB-CE2 4.35Å
554G30.8Very low30Very low72 Ų72134 Ų13474%0.74279%0.794SS**  trans-81.6150.2158.900000110.1
555V29.5Very low29.7Very low151 Ų151135.9 Ų135.992%0.91580%0.798SS**SBendtrans-70.4118-171.7-1800000111.7
556S30.4Very low29.8Very low109 Ų109135.9 Ų135.976%0.76280%0.804SS**  trans-168.1130.813157.60000109.3S558S556-S558 PolarHBondContact O-N 3.43Å
557S28.6Very low29.6Very low119 Ų119133 Ų13383%0.83281%0.805SS**  trans-66117.7-163.5470000113.7
558S30.5Very low29.8Very low103 Ų103133.4 Ų133.472%0.7280%0.804SS**  trans-132.1108.4156.455.40000108S556S556-S558 PolarHBondContact O-N 3.43Å
559C29.8Very low29.6Very low126 Ų126135.7 Ų135.785%0.85181%0.807SS**  trans-89.3107.6176.6-65.90000108.5
560T30.1Very low29.6Very low117 Ų117134 Ų13472%0.71880%0.803SS**PPolyproline II helixtrans-102.7120.9161.417.90000107.2
561V29.9Very low29.6Very low129 Ų129129.2 Ų129.278%0.78280%0.796SS**PPolyproline II helixtrans-101.1121.5174.8-178.50000108.3
562P30.8Very low29.4Very low114 Ų114128.8 Ų128.874%0.7479%0.794SS**PPolyproline II helixtrans-89.3135.716731.4-25.4000110.8
563N27.4Very low29.4Very low171 Ų171133.3 Ų133.391%0.91480%0.798SS**PPolyproline II helixtrans-71.7126.9170-86-20.2000110.8
564S32.4Very low29Very low116 Ų116129.4 Ų129.481%0.81179%0.79SS**  trans-143.6118.6157.9570000110
565N27.8Very low28.9Very low153 Ų153134.4 Ų134.482%0.81880%0.799SS**  trans-62.6137.7162.3-74.3-26.7000109.6
566D31.2Very low28.8Very low170 Ų170134.1 Ų134.191%0.90979%0.792SS**  trans179.5144.5130.2-86.5-23.3000110.8
567G26.8Very low28.7Very low67 Ų67134.6 Ų134.669%0.69180%0.795SS**  trans-90.9-156.1-160.900000118.2
568H32.4Very low28.7Very low172 Ų172134.5 Ų134.580%0.79679%0.792SS**  trans98104.2179.5-64.1-77.4000115.1
569E25.4Very low28.6Very low159 Ų159135.5 Ų135.574%0.74380%0.796SS**  76.7105.880.9-96.8-172155.300114
570L28.6Very low28.6Very low154 Ų154133.1 Ų133.181%0.80679%0.793SS**  143.6129.3125.1-77.3159.3000116.3
571S29.2Very low28.4Very low106 Ų106136.8 Ų136.874%0.74180%0.799SS**  trans83.289138.562.30000121.9
572S23.7Very low28.3Very low104 Ų104140.2 Ų140.273%0.72780%0.803SS**  trans9.2126.2130.360.20000121.3
573I29.1Very low28Very low174 Ų174140.5 Ų140.589%0.89280%0.803SS**  trans-139127137.9-63-175.4000109.2
574I25.8Very low28.2Very low131 Ų131137.2 Ų137.267%0.67279%0.793SS**  trans-85.9138.2-173.1-66.7162.3000110.9
575L28.4Very low28.1Very low178 Ų178137.9 Ų137.993%0.93279%0.786SS**  trans-146.9119.9153.6-103.3157.5000110.5
576N26.5Very low28.1Very low145 Ų145134.3 Ų134.378%0.77578%0.778SS**  trans-80.6143.8-168.6-65.9-41.5000114.4
577S27.8Very low27.9Very low119 Ų119135.1 Ų135.183%0.83278%0.777SS**  trans-171.8158.8136.464.70000110.5
578P28.4Very low27.9Very low116 Ų116136.4 Ų136.475%0.75378%0.775SS**PPolyproline II helix-89.8165.8-109.434.2-18.8000116
579P29.2Very low27.6Very low124 Ų124137.3 Ų137.381%0.80578%0.78SS**PPolyproline II helixtrans-79.9129.5-168.632.5-32.7000112.7K581P579-K581 PolarHBondContact O-N 3.48Å
580G29.1Very low27.8Very low76 Ų76134.3 Ų134.378%0.78478%0.776SS**PPolyproline II helixtrans-66.8117163.200000110K582G580-K582 PolarHBondContact O-N 2.96Å; G580-K582 VanDerWaalsContact O-N 3.08Å
581K26.6Very low27.9Very low195 Ų195131.5 Ų131.585%0.84878%0.784SS**  trans-59.4109.6174.9-80.6178.3174.5177.20109.9P579 T583P579-K581 PolarHBondContact O-N 3.48Å; K581-T583 PolarHBondContact O-N 3.16Å
582K27Very low28.6Very low200 Ų200131.3 Ų131.387%0.8778%0.779SS**  trans-70.9101.8149.7-73-176.5178-178.60106.6G580 S584G580-K582 PolarHBondContact O-N 2.96Å; G580-K582 VanDerWaalsContact O-N 3.08Å; K582-S584 PolarHBondContact O-N 3.27Å
583T26.2Very low30.2Very low120 Ų120130 Ų13074%0.73677%0.769SS**  trans-73.685.3165.3370000108.3K581K581-T583 PolarHBondContact O-N 3.16Å
584S29.7Very low32.1Very low103 Ų103125.1 Ų125.172%0.7275%0.748SS**  trans-68.1122.9151.855.70000106.8K582 A586K582-S584 PolarHBondContact O-N 3.27Å; S584-A586 PolarHBondContact O-N 3.12Å
585I31.3Very low34.8Very low129 Ų129119.1 Ų119.166%0.66272%0.718SS**  trans-56.4108.1169.4-67169.4000106.5E587I585-E587 PolarHBondContact O-N 2.65Å
586A28.7Very low37.3Very low79 Ų79114.8 Ų114.865%0.65370%0.7SS**  trans-69.5111.4167.200000106.7S584 S588S584-A586 PolarHBondContact O-N 3.12Å; A586-S588 VanDerWaalsContact C-N 3.32Å; A586-S588 PolarHBondContact O-N 3.35Å
587E25.9Very low39.9Very low186 Ų186110.5 Ų110.587%0.86969%0.69SS**  trans-57.693.4166.6-71.4177.6147.600109.2I585I585-E587 PolarHBondContact O-N 2.65Å
588S26.3Very low42.7Very low94 Ų94106.7 Ų106.766%0.65766%0.66SS**  trans-162.5117.4156.552.10000111A586A586-S588 VanDerWaalsContact C-N 3.32Å; A586-S588 PolarHBondContact O-N 3.35Å
589Q26.8Very low45.6Very low191 Ų191104.2 Ų104.289%0.89364%0.638SS**SBendtrans79.761.8157-53.1-178.414.700119.1
590S29.9Very low48.4Very low97 Ų97102.5 Ų102.568%0.67862%0.619SS**SBendtrans-177.5136.3130.664.20000108.7T592S590-T592 PolarHBondContact O-N 2.84Å; S590-T592 PolarHBondContact O-OG1 2.73Å
591G29.6Very low51.1Low94 Ų9499.5 Ų99.597%0.96959%0.585SS**  trans-68.652.4-166.900000117.8
592T44.8Very low53.5Low102 Ų10296.1 Ų96.163%0.62657%0.572SS**  trans-84.6112.1171.149.40000109.9S590 T594S590-T592 PolarHBondContact O-N 2.84Å; S590-T592 PolarHBondContact O-OG1 2.73Å; T592-T594 PolarHBondContact O-N 3.14Å
593S56.2Low55.9Low76 Ų7689 Ų8953%0.53155%0.547SS..  trans-59.5115.1173.4-173.50000110.3L422L422-S593 WeakPolarHBondContact CD2-O 3.21Å
594T70.8Confident58.4Low73 Ų7393.7 Ų93.745%0.44855%0.551SS.*PPolyproline II helixtrans-94.2131175.152.50000110.3T592 P596T592-T594 PolarHBondContact O-N 3.14Å; T594-P596 WeakPolarHBondContact O-CD 3.28Å
595V80.6Confident61Low5 Ų592.3 Ų92.33%0.0353%0.533CS..PPolyproline II helixtrans-68.1126.3175.4-179.60000109.6L422 A430 A434 V435 L438 F439 G597 M598L422-V595 HydrophobicContact CD1-CG2 3.86Å; A430-V595 HydrophobicContact CB-CB 4.47Å; A430-V595 HydrophobicContact CB-CG1 3.76Å; A434-V595 HydrophobicContact CB-CG1 3.9Å; V435-V595 HydrophobicContact CG2-CG1 4.15Å; L438-V595 HydrophobicContact CD1-CB 4.04Å; L438-V595 HydrophobicContact CD1-CG1 4.07Å; L438-V595 HydrophobicContact CD1-CG2 3.76Å; F439-V595 HydrophobicContact CE2-CG2 3.98Å; V595-G597 PolarHBondContact O-N 3.13Å; V595-M598 HydrophobicContact CB-CB 4.06Å; V595-M598 HydrophobicContact CB-SD 4.24Å; V595-M598 HydrophobicContact CG2-SD 4.48Å; V595-M598 WeakPolarHBondContact O-CB 3.45Å; V595-M598 PolarHBondContact O-N 2.8Å
596P82.6Confident63.9Low86 Ų8689.1 Ų89.156%0.55851%0.514SS*.THydrogen-bonded Turntrans-57.3135177.7-25.834.1000112.5P431 T594 M598P431-P596 WeakPolarHBondContact CD-O 3.26Å; T594-P596 WeakPolarHBondContact O-CD 3.28Å; P596-M598 PolarHBondContact O-N 3.49Å
597G80.9Confident67.1Low55 Ų5585.3 Ų85.357%0.56748%0.483SS*.THydrogen-bonded Turntrans75.24.2-179.800000115V595V595-G597 PolarHBondContact O-N 3.13Å
598M86.8Confident70.3Confident40 Ų4078.2 Ų78.220%0.19745%0.451CS..  trans-69.2130.5176.8-174.3179.277.500111.4M412 L422 L424 F428 V429 A430 V595 P596M412-M598 HydrophobicContact CE-CB 4.49Å; M412-M598 HydrophobicContact CE-CG 3.6Å; M412-M598 HydrophobicContact CE-SD 3.37Å; M412-M598 WeakPolarHBondContact CE-SD 3.45Å; L422-M598 HydrophobicContact CD1-SD 4.24Å; L424-M598 HydrophobicContact CD2-CE 4.15Å; L424-M598 HydrophobicContact CD2-SD 4.35Å; F428-M598 HydrophobicContact CB-CG 3.84Å; F428-M598 HydrophobicContact CB-SD 4.18Å; F428-M598 HydrophobicContact CD1-CE 4.11Å; F428-M598 HydrophobicContact CD1-CG 3.77Å; F428-M598 HydrophobicContact CD1-SD 4.23Å; F428-M598 HydrophobicContact CE1-CE 4.39Å; F428-M598 HydrophobicContact CG-CG 4.15Å; F428-M598 HydrophobicContact CG-SD 4.33Å; V429-M598 VanDerWaalsContact O-CA 3.27Å; V429-M598 WeakPolarHBondContact O-CA 3.35Å; A430-M598 HydrophobicContact CB-CB 4.09Å; A430-M598 HydrophobicContact CB-CG 4.28Å; V595-M598 HydrophobicContact CB-CB 4.06Å; V595-M598 HydrophobicContact CB-SD 4.24Å; V595-M598 HydrophobicContact CG2-SD 4.48Å; V595-M598 WeakPolarHBondContact O-CB 3.45Å; V595-M598 PolarHBondContact O-N 2.8Å; P596-M598 PolarHBondContact O-N 3.49Å
599H88.4Confident73.6Confident64 Ų6475.7 Ų75.730%0.29643%0.429SS..EExtended strand (participates in β ladder)trans-142.3153.9175.767-88000111.8D386 F428 V429D386-H599 IonicContact OD2-CE1 3.67Å; D386-H599 PolarHBondContact OD2-CE1 2.86Å; D386-H599 VanDerWaalsContact OD2-CE1 3.23Å; D386-H599 IonicContact OD2-NE2 2.67Å; F428-H599 CarbonylContact C-O 3.51Å; F428-H599 VanDerWaalsContact CA-O 3.3Å; F428-H599 WeakPolarHBondContact CA-O 3.47Å; F428-H599 WeakPolarHBondContact CD1-O 3.5Å; V429-H599 PolarHBondContact N-O 2.84Å; V429-H599 PolarHBondContact O-N 2.74Å
600Q87.7Confident76.9Confident87 Ų8767 Ų6741%0.40739%0.388SS..EExtended strand (participates in β ladder)trans-75.9136.8178.7-174.6177.8-3.600110.1S426 F428 H602S426-Q600 PolarHBondContact OG-NE2 2.94Å; F428-Q600 HydrophobicContact CD1-CB 4.08Å; F428-Q600 HydrophobicContact CE1-CB 3.73Å; F428-Q600 HydrophobicContact CE2-CB 4.49Å; F428-Q600 HydrophobicContact CZ-CB 3.95Å; F428-Q600 HydrophobicContact CZ-CG 4.36Å; Q600-H602 PolarHBondContact O-CE1 2.86Å; Q600-H602 PolarHBondContact O-N 3.39Å; Q600-H602 PolarHBondContact O-ND1 3.33Å
601I85.6Confident80.1Confident14 Ų1463.3 Ų63.37%0.07236%0.362CS..  trans-68.7130.8176.5-59.5176000110F335 L371 F411 I427 V429F335-I601 HydrophobicContact CE1-CD1 4.38Å; F335-I601 HydrophobicContact CE2-CD1 4.38Å; F335-I601 HydrophobicContact CZ-CD1 3.65Å; F335-I601 HydrophobicContact CZ-CG2 4.39Å; L371-I601 HydrophobicContact CD1-CD1 4.48Å; F411-I601 HydrophobicContact CD1-CD1 3.53Å; F411-I601 HydrophobicContact CE1-CD1 3.29Å; F411-I601 HydrophobicContact CE1-CG1 4.43Å; F411-I601 HydrophobicContact CZ-CD1 4.43Å; I427-I601 HydrophobicContact CB-CD1 4.1Å; I427-I601 HydrophobicContact CG2-CD1 3.38Å; I427-I601 HydrophobicContact CG2-CG1 4.26Å; I427-I601 PolarHBondContact O-N 3.48Å; V429-I601 HydrophobicContact CG2-CD1 3.61Å; V429-I601 HydrophobicContact CG2-CG1 3.43Å; V429-I601 VanDerWaalsContact CG2-CG1 3.43Å
602H77.3Confident83.2Confident123 Ų12359.7 Ų59.757%0.56932%0.32SS*.  trans-105.3112.3172.3-66.576.2000109.9Q600 R604 H605Q600-H602 PolarHBondContact O-CE1 2.86Å; Q600-H602 PolarHBondContact O-N 3.39Å; Q600-H602 PolarHBondContact O-ND1 3.33Å; H602-R604 PolarHBondContact O-N 3.15Å; H602-H605 PolarHBondContact O-N 2.74Å
603C77Confident85.7Confident52 Ų5255 Ų5535%0.35129%0.291SS..THydrogen-bonded Turntrans-65.7-8.9-178.5-55.10000114.7Y368 H605Y368-C603 HydrophobicContact CD1-CB 3.93Å; Y368-C603 HydrophobicContact CE1-CB 4.34Å; C603-H605 VanDerWaalsContact C-N 3.31Å
604R79.3Confident87.5Confident217 Ų21753.1 Ų53.182%0.81928%0.277SS*.THydrogen-bonded Turntrans-65.9-35.8176.1-175.4176.2178.7165.4-0.6111.9H602H602-R604 PolarHBondContact O-N 3.15Å
605H84.8Confident88.5Confident75 Ų7556 Ų5635%0.34728%0.283SS..SBendtrans-93131.9174.2-68.8-61.2000108.3Y368 G369 N370 H602 C603Y368-H605 CarbonylContact C-O 3.6Å; G369-H605 PolarHBondContact N-O 3.46Å; N370-H605 WeakPolarHBondContact OD1-CB 3.35Å; H602-H605 PolarHBondContact O-N 2.74Å; C603-H605 VanDerWaalsContact C-N 3.31Å
606K92.2Very high89Confident61 Ų6160.8 Ų60.827%0.26530%0.304SS..BIsolated β-bridgetrans-160.1145.5-175.554.5-175176.5-177.90111D350 S367 Y368 L608D350-K606 IonicContact OD1-NZ 3.65Å; D350-K606 PolarHBondContact OD1-NZ 3.18Å; D350-K606 WeakPolarHBondContact OD2-CD 3.42Å; D350-K606 IonicContact OD2-NZ 3.23Å; D350-K606 PolarHBondContact OD2-NZ 3.24Å; S367-K606 WeakPolarHBondContact O-CA 3.37Å; Y368-K606 HydrophobicContact CD1-CB 4.11Å; Y368-K606 HydrophobicContact CE1-CD 4.47Å; K606-L608 HydrophobicContact CD-CD1 4.07Å; K606-L608 HydrophobicContact CD-CD2 3.99Å; K606-L608 HydrophobicContact CD-CG 3.99Å; K606-L608 HydrophobicContact CG-CD1 4.48Å; K606-L608 HydrophobicContact CG-CD2 4.38Å; K606-L608 HydrophobicContact CG-CG 4.08Å
607I94.8Very high89.5Confident0 Ų059.3 Ų59.30%029%0.288CS..  trans-103.696.4173.6-60.5175.9000107.7F352 G366 S367 N370 L371 F372 L387 L610 A621 I622F352-I607 VanDerWaalsContact CD1-O 3.31Å; F352-I607 WeakPolarHBondContact CD1-O 3.47Å; G366-I607 VanDerWaalsContact CA-O 3.31Å; G366-I607 WeakPolarHBondContact CA-O 2.87Å; S367-I607 PolarHBondContact O-N 3.04Å; N370-I607 WeakPolarHBondContact O-CD1 3.43Å; L371-I607 WeakPolarHBondContact O-CD1 3.45Å; F372-I607 HydrophobicContact CB-CD1 4.05Å; F372-I607 HydrophobicContact CD1-CD1 4.26Å; L387-I607 HydrophobicContact CD1-CD1 3.49Å; L387-I607 VanDerWaalsContact CD1-CD1 3.49Å; L387-I607 HydrophobicContact CG-CD1 4.34Å; I607-L610 HydrophobicContact CG2-CD2 4.37Å; I607-A621 HydrophobicContact CD1-CB 4.07Å; I607-A621 HydrophobicContact CG2-CB 3.81Å; I607-I622 WeakPolarHBondContact CA-O 3.49Å
608L93.8Very high90.1Very high37 Ų3757.2 Ų57.219%0.19426%0.264CS..  trans-88-37.5177.6-64.5-177.9000111.8D350 F352 L353 K606D350-L608 HydrophobicContact CB-CD2 3.86Å; F352-L608 HydrophobicContact CD1-CD2 3.91Å; F352-L608 HydrophobicContact CD2-CD2 4.5Å; F352-L608 HydrophobicContact CE1-CD2 3.75Å; F352-L608 HydrophobicContact CE2-CD2 4.36Å; F352-L608 HydrophobicContact CG-CD2 4.29Å; F352-L608 HydrophobicContact CZ-CD2 3.99Å; L353-L608 WeakPolarHBondContact CB-O 3.45Å; L353-L608 WeakPolarHBondContact CG-O 3.25Å; L353-L608 PolarHBondContact N-O 3.13Å; K606-L608 HydrophobicContact CD-CD1 4.07Å; K606-L608 HydrophobicContact CD-CD2 3.99Å; K606-L608 HydrophobicContact CD-CG 3.99Å; K606-L608 HydrophobicContact CG-CD1 4.48Å; K606-L608 HydrophobicContact CG-CD2 4.38Å; K606-L608 HydrophobicContact CG-CG 4.08Å
609H95.8Very high90.5Very high41 Ų4155.4 Ų55.419%0.1926%0.255CS..  trans-119.1140.3-175.5-70.5-103.3000110.8T28 V30 L353 I622T28-H609 PolarHBondContact O-CD2 2.84Å; T28-H609 VanDerWaalsContact O-CD2 3.28Å; T28-H609 PolarHBondContact O-CE1 3.37Å; T28-H609 PolarHBondContact O-ND1 2.98Å; T28-H609 PolarHBondContact O-NE2 3.38Å; V30-H609 HydrophobicContact CG1-CB 4.45Å; L353-H609 HydrophobicContact CD1-CB 4.37Å; L353-H609 WeakPolarHBondContact CD1-ND1 3.13Å; H609-I622 HydrophobicContact CB-CB 4.29Å; H609-I622 HydrophobicContact CB-CD1 3.61Å; H609-I622 HydrophobicContact CB-CG1 3.91Å; H609-I622 PolarHBondContact O-N 3.01Å
610L96.2Very high90.9Very high8 Ų852.4 Ų52.44%0.04224%0.241CC..EExtended strand (participates in β ladder)trans-153.2156.7178.55595000110.1I364 T365 I607 V620I364-L610 HydrophobicContact CB-CD1 4.3Å; I364-L610 HydrophobicContact CG1-CD1 4.11Å; I364-L610 HydrophobicContact CG1-CD2 4.35Å; I364-L610 HydrophobicContact CG2-CD1 3.48Å; I364-L610 VanDerWaalsContact CG2-CD1 3.48Å; T365-L610 VanDerWaalsContact C-CD2 3.45Å; I607-L610 HydrophobicContact CG2-CD2 4.37Å; L610-V620 CarbonylContact C-O 3.54Å; L610-V620 WeakPolarHBondContact CA-O 3.38Å; L610-V620 WeakPolarHBondContact CB-O 3.47Å
611S96.1Very high91.3Very high19 Ų1948.4 Ų48.413%0.13322%0.223CC..EExtended strand (participates in β ladder)trans-143.7140.5175.4-171.30000109.6F32 T619 V620F32-S611 WeakPolarHBondContact CD2-OG 3.39Å; S611-T619 CarbonylContact O-C 3.54Å; S611-T619 WeakPolarHBondContact O-CA 3.48Å; S611-V620 PolarHBondContact N-O 2.83Å; S611-V620 PolarHBondContact O-N 3.21Å
612W96.4Very high91.7Very high18 Ų1848.1 Ų48.17%0.06822%0.222CC..EExtended strand (participates in β ladder)trans-99.4140.3176.5-165.8-72.5000109.7W8 W356 S357 Y362 I364 I374 K616 F617 T619W8-W612 AromaticContact CH2-CH2 3.71Å; W8-W612 HydrophobicContact CH2-CH2 3.71Å; W8-W612 AromaticContact CH2-CZ2 3.99Å; W8-W612 HydrophobicContact CH2-CZ2 3.99Å; W8-W612 HydrophobicContact CH2-CZ3 4.31Å; W8-W612 AromaticContact CZ2-CH2 3.89Å; W8-W612 HydrophobicContact CZ2-CH2 3.89Å; W8-W612 HydrophobicContact CZ2-CZ2 4.47Å; W356-W612 WeakPolarHBondContact O-CB 3.46Å; W356-W612 VanDerWaalsContact O-CG 3.24Å; S357-W612 VanDerWaalsContact CB-CE2 3.47Å; Y362-W612 HydrophobicContact CD2-CH2 4.39Å; Y362-W612 HydrophobicContact CG-CH2 4.15Å; I364-W612 HydrophobicContact CB-CE3 3.98Å; I364-W612 HydrophobicContact CB-CZ3 4.07Å; I364-W612 HydrophobicContact CD1-CE3 4.27Å; I364-W612 HydrophobicContact CD1-CZ3 4.41Å; I364-W612 HydrophobicContact CG2-CE3 3.63Å; I364-W612 HydrophobicContact CG2-CZ3 4.22Å; I374-W612 HydrophobicContact CD1-CZ3 4.46Å; W612-K616 PolarHBondContact NE1-O 3.1Å; W612-F617 AromaticContact CZ2-CD1 3.87Å; W612-F617 HydrophobicContact CZ2-CD1 3.87Å; W612-F617 HydrophobicContact CZ2-CE1 4.37Å; W612-T619 HydrophobicContact CB-CG2 4.46Å; W612-T619 HydrophobicContact CD2-CG2 3.55Å; W612-T619 HydrophobicContact CE3-CG2 3.33Å; W612-T619 HydrophobicContact CG-CG2 4.06Å; W612-T619 HydrophobicContact CH2-CG2 4.46Å; W612-T619 HydrophobicContact CZ3-CG2 3.83Å
613H96.3Very high92.4Very high4 Ų442.7 Ų42.72%0.01920%0.198CC..  trans-73.8128.9-179.9-177.4-72.3000110.8F32 G36 Y60 K615 K616 L618F32-H613 HydrophobicContact CD2-CB 4.38Å; F32-H613 AromaticContact CE1-CD2 3.93Å; F32-H613 HydrophobicContact CE2-CB 4.12Å; F32-H613 HydrophobicContact CZ-CB 4.27Å; G36-H613 WeakPolarHBondContact CA-NE2 3.33Å; G36-H613 PolarHBondContact O-NE2 3.02Å; Y60-H613 PolarHBondContact OH-CD2 2.97Å; Y60-H613 PolarHBondContact OH-NE2 3.45Å; H613-K615 PolarHBondContact ND1-N 2.85Å; H613-K615 PolarHBondContact O-N 2.98Å; H613-K616 HydrophobicContact CB-CB 4.46Å; H613-K616 PolarHBondContact ND1-N 3.29Å; H613-K616 PolarHBondContact O-N 2.76Å; H613-L618 HydrophobicContact CB-CB 3.78Å; H613-L618 HydrophobicContact CB-CD2 4.31Å; H613-L618 HydrophobicContact CB-CG 4.23Å; H613-L618 WeakPolarHBondContact CB-O 3.48Å; H613-L618 PolarHBondContact N-O 3.16Å
614P93.6Very high93Very high37 Ų3741.9 Ų41.924%0.2420%0.198CC..THydrogen-bonded Turntrans-68.15.2-167.728.1-38.4000116.6E34 D358E34-P614 VanDerWaalsContact O-CG 3.27Å; E34-P614 WeakPolarHBondContact O-CG 3.41Å; D358-P614 VanDerWaalsContact CB-O 3.31Å; D358-P614 WeakPolarHBondContact CB-O 3.27Å
615K91.5Very high93.5Very high133 Ų13332 Ų3258%0.57816%0.161SC*.THydrogen-bonded Turntrans-153.9-2.3-172.3-57.4-175.5-179.81770115.1D358 H613D358-K615 WeakPolarHBondContact OD2-CA 3.4Å; H613-K615 PolarHBondContact ND1-N 2.85Å; H613-K615 PolarHBondContact O-N 2.98Å
616K91.5Very high93.8Very high106 Ų10630.6 Ų30.646%0.46115%0.153SC..SBendtrans-143151.4-170.6-66.6-178.3179.2176.90108W612 H613 L618W612-K616 PolarHBondContact NE1-O 3.1Å; H613-K616 HydrophobicContact CB-CB 4.46Å; H613-K616 PolarHBondContact ND1-N 3.29Å; H613-K616 PolarHBondContact O-N 2.76Å; K616-L618 HydrophobicContact CB-CB 4.26Å; K616-L618 PolarHBondContact O-N 3.21Å
617F92.6Very high93.9Very high55 Ų5527.7 Ų27.724%0.24114%0.141CC..SBendtrans-70.671.2164.1-63.2-65.5000109.7I6 W8 Y362 W612 S631 G632 P634I6-F617 HydrophobicContact CD1-CD1 3.53Å; I6-F617 HydrophobicContact CD1-CD2 4.49Å; I6-F617 HydrophobicContact CD1-CE1 3.47Å; I6-F617 VanDerWaalsContact CD1-CE1 3.47Å; I6-F617 HydrophobicContact CD1-CE2 4.42Å; I6-F617 HydrophobicContact CD1-CG 4.08Å; I6-F617 HydrophobicContact CD1-CZ 3.94Å; W8-F617 HydrophobicContact CH2-CB 4.15Å; W8-F617 HydrophobicContact CH2-CD1 4.5Å; Y362-F617 HydrophobicContact CD2-CE1 4.07Å; Y362-F617 AromaticContact CE2-CE1 3.74Å; Y362-F617 HydrophobicContact CE2-CE1 3.74Å; Y362-F617 HydrophobicContact CE2-CZ 4.33Å; W612-F617 AromaticContact CZ2-CD1 3.87Å; W612-F617 HydrophobicContact CZ2-CD1 3.87Å; W612-F617 HydrophobicContact CZ2-CE1 4.37Å; F617-S631 CarbonylContact O-C 3.51Å; F617-S631 WeakPolarHBondContact O-CA 3.33Å; F617-G632 PolarHBondContact O-N 3.33Å; F617-P634 HydrophobicContact CD2-CG 4.03Å; F617-P634 HydrophobicContact CE2-CG 4Å
618L94.1Very high93.9Very high11 Ų1127.8 Ų27.86%0.05814%0.141CC..EExtended strand (participates in β ladder)trans-138.9129.6177.4171.770.6000107F32 Y60 H613 K616 L629 V630 S631F32-L618 HydrophobicContact CZ-CD2 4.25Å; F32-L618 HydrophobicContact CZ-CG 4.47Å; Y60-L618 HydrophobicContact CE2-CD2 3.63Å; H613-L618 HydrophobicContact CB-CB 3.78Å; H613-L618 HydrophobicContact CB-CD2 4.31Å; H613-L618 HydrophobicContact CB-CG 4.23Å; H613-L618 WeakPolarHBondContact CB-O 3.48Å; H613-L618 PolarHBondContact N-O 3.16Å; K616-L618 HydrophobicContact CB-CB 4.26Å; K616-L618 PolarHBondContact O-N 3.21Å; L618-L629 HydrophobicContact CD1-CB 4.22Å; L618-V630 CarbonylContact C-O 3.59Å; L618-V630 WeakPolarHBondContact CA-O 3.47Å; L618-S631 VanDerWaalsContact CD1-OG 3.28Å; L618-S631 WeakPolarHBondContact CD1-OG 3.43Å
619T95.8Very high93.9Very high2 Ų226 Ų261%0.01213%0.132CC..EExtended strand (participates in β ladder)trans-125.3156.5175.4650000109.2W8 I364 S611 W612 L629 V630W8-T619 HydrophobicContact CH2-CG2 4.25Å; W8-T619 HydrophobicContact CZ3-CG2 4.15Å; I364-T619 HydrophobicContact CD1-CG2 3.73Å; S611-T619 CarbonylContact O-C 3.54Å; S611-T619 WeakPolarHBondContact O-CA 3.48Å; W612-T619 HydrophobicContact CB-CG2 4.46Å; W612-T619 HydrophobicContact CD2-CG2 3.55Å; W612-T619 HydrophobicContact CE3-CG2 3.33Å; W612-T619 HydrophobicContact CG-CG2 4.06Å; W612-T619 HydrophobicContact CH2-CG2 4.46Å; W612-T619 HydrophobicContact CZ3-CG2 3.83Å; T619-L629 CarbonylContact O-C 3.55Å; T619-L629 WeakPolarHBondContact O-CA 3.35Å; T619-V630 PolarHBondContact N-O 3.45Å; T619-V630 PolarHBondContact O-N 3.41Å
620V96.3Very high93.8Very high0 Ų024.1 Ų24.10%012%0.123CC..EExtended strand (participates in β ladder)trans-123.2135.3171.161.90000108.7V30 F32 L39 L610 S611 L627 F628 L629V30-V620 HydrophobicContact CG1-CG1 4.03Å; V30-V620 HydrophobicContact CG2-CB 4.5Å; V30-V620 HydrophobicContact CG2-CG1 3.62Å; V30-V620 HydrophobicContact CG2-CG2 4.05Å; F32-V620 HydrophobicContact CD2-CG1 4.33Å; F32-V620 HydrophobicContact CE2-CB 4.23Å; F32-V620 HydrophobicContact CE2-CG1 3.61Å; F32-V620 HydrophobicContact CZ-CB 4.32Å; F32-V620 HydrophobicContact CZ-CG1 4.08Å; L39-V620 HydrophobicContact CD1-CG1 3.98Å; L39-V620 HydrophobicContact CD2-CG2 4.22Å; L610-V620 CarbonylContact C-O 3.54Å; L610-V620 WeakPolarHBondContact CA-O 3.38Å; L610-V620 WeakPolarHBondContact CB-O 3.47Å; S611-V620 PolarHBondContact N-O 2.83Å; S611-V620 PolarHBondContact O-N 3.21Å; V620-L627 HydrophobicContact CG2-CB 4.36Å; V620-F628 CarbonylContact C-O 3.56Å; V620-F628 VanDerWaalsContact CA-O 3.26Å; V620-F628 WeakPolarHBondContact CA-O 3.38Å; V620-L629 HydrophobicContact CG2-CD1 4.27Å; V620-L629 HydrophobicContact CG2-CG 4.48Å
621A96.3Very high93.7Very high4 Ų424.6 Ų24.63%0.03313%0.127CC..EExtended strand (participates in β ladder)trans-126.4140.5177.700000110.3L387 I607 L627 F628L387-A621 HydrophobicContact CD1-CB 4.14Å; I607-A621 HydrophobicContact CD1-CB 4.07Å; I607-A621 HydrophobicContact CG2-CB 3.81Å; A621-L627 WeakPolarHBondContact O-CA 3.12Å; A621-F628 PolarHBondContact N-O 2.85Å; A621-F628 PolarHBondContact O-N 3.31Å
622I94.7Very high93.5Very high7 Ų724.4 Ų24.44%0.03613%0.128CC..EExtended strand (participates in β ladder)trans-99.2131.2176.4-49.1-170.4000109.7F27 V30 I607 H609 L627F27-I622 HydrophobicContact CB-CD1 4Å; F27-I622 HydrophobicContact CB-CG2 3.49Å; F27-I622 VanDerWaalsContact CB-CG2 3.49Å; V30-I622 HydrophobicContact CB-CD1 3.63Å; V30-I622 HydrophobicContact CB-CG1 3.99Å; V30-I622 HydrophobicContact CG1-CD1 3.63Å; V30-I622 HydrophobicContact CG1-CG1 3.62Å; I607-I622 WeakPolarHBondContact CA-O 3.49Å; H609-I622 HydrophobicContact CB-CB 4.29Å; H609-I622 HydrophobicContact CB-CD1 3.61Å; H609-I622 HydrophobicContact CB-CG1 3.91Å; H609-I622 PolarHBondContact O-N 3.01Å; I622-L627 HydrophobicContact CB-CD2 4.31Å; I622-L627 HydrophobicContact CD1-CD2 4.19Å; I622-L627 HydrophobicContact CG1-CD2 3.65Å; I622-L627 HydrophobicContact CG2-CD2 4.35Å
623S92.3Very high93.1Very high10 Ų1028 Ų287%0.0715%0.146CC..EExtended strand (participates in β ladder)trans-135.8109161.41800000110.5N370 N625 R626N370-S623 WeakPolarHBondContact OD1-CB 3.46Å; N370-S623 PolarHBondContact OD1-OG 2.71Å; S623-N625 PolarHBondContact O-N 3.22Å; S623-R626 PolarHBondContact N-O 3.21Å; S623-R626 PolarHBondContact O-N 2.83Å
624G88.9Confident92.6Very high35 Ų3529.9 Ų29.936%0.36116%0.158SC..THydrogen-bonded Turntrans58.5-119.8-175.600000112.2F27 R626F27-G624 PolarHBondContact N-O 3.48Å; G624-R626 VanDerWaalsContact C-N 3.34Å
625N89.5Confident91.8Very high8 Ų829.7 Ų29.74%0.04316%0.157CC..THydrogen-bonded Turntrans-91.29.9177.569-23.5000113.6G15 S16 D25 N26 F27 S623G15-N625 VanDerWaalsContact CA-O 3.26Å; G15-N625 WeakPolarHBondContact CA-O 3.43Å; S16-N625 PolarHBondContact O-ND2 3.02Å; S16-N625 PolarHBondContact OG-ND2 2.96Å; D25-N625 WeakPolarHBondContact O-CB 3.34Å; N26-N625 PolarHBondContact OD1-N 3.24Å; F27-N625 VanDerWaalsContact CE2-O 3.27Å; F27-N625 WeakPolarHBondContact CE2-O 3.31Å; S623-N625 PolarHBondContact O-N 3.22Å
626R91.5Very high90.5Very high46 Ų4630.3 Ų30.317%0.17416%0.16CC..EExtended strand (participates in β ladder)trans-112.3138.9-179.5-69.9178.5170-173.7-9112.1K14 S16 N17 P18 S623 G624 F628K14-R626 CarbonylContact O-C 3.57Å; K14-R626 VanDerWaalsContact O-CA 3.25Å; K14-R626 WeakPolarHBondContact O-CA 3.17Å; S16-R626 PolarHBondContact O-NE 2.92Å; N17-R626 PolarHBondContact OD1-NH2 2.82Å; P18-R626 VanDerWaalsContact CD-CZ 3.5Å; S623-R626 PolarHBondContact N-O 3.21Å; S623-R626 PolarHBondContact O-N 2.83Å; G624-R626 VanDerWaalsContact C-N 3.34Å; R626-F628 HydrophobicContact CB-CD2 4.3Å; R626-F628 HydrophobicContact CB-CE2 3.63Å; R626-F628 HydrophobicContact CB-CZ 4.13Å
627L93.6Very high88.7Confident1 Ų128.4 Ų28.41%0.00516%0.159CC..EExtended strand (participates in β ladder)trans-109.9123.7167.6-58.5172.6000108.5I13 K14 F27 A41 F51 V620 A621 I622I13-L627 CarbonylContact C-O 3.55Å; I13-L627 WeakPolarHBondContact CA-O 3.49Å; K14-L627 HydrophobicContact CB-CB 4.22Å; K14-L627 PolarHBondContact N-O 3.48Å; K14-L627 PolarHBondContact O-N 3.15Å; F27-L627 HydrophobicContact CB-CD2 4.24Å; F27-L627 HydrophobicContact CD1-CD2 4.48Å; F27-L627 HydrophobicContact CD2-CD1 4.29Å; F27-L627 HydrophobicContact CD2-CD2 3.77Å; F27-L627 HydrophobicContact CD2-CG 3.66Å; F27-L627 HydrophobicContact CE1-CD1 4.16Å; F27-L627 HydrophobicContact CE2-CD1 3.93Å; F27-L627 HydrophobicContact CE2-CD2 4.22Å; F27-L627 HydrophobicContact CE2-CG 3.59Å; F27-L627 HydrophobicContact CG-CD2 3.92Å; F27-L627 HydrophobicContact CG-CG 4.19Å; F27-L627 HydrophobicContact CZ-CD1 3.86Å; F27-L627 HydrophobicContact CZ-CG 4.06Å; A41-L627 HydrophobicContact CB-CD1 3.8Å; A41-L627 HydrophobicContact CB-CD2 4.5Å; F51-L627 HydrophobicContact CE2-CD1 3.75Å; F51-L627 HydrophobicContact CZ-CD1 4.04Å; V620-L627 HydrophobicContact CG2-CB 4.36Å; A621-L627 WeakPolarHBondContact O-CA 3.12Å; I622-L627 HydrophobicContact CB-CD2 4.31Å; I622-L627 HydrophobicContact CD1-CD2 4.19Å; I622-L627 HydrophobicContact CG1-CD2 3.65Å; I622-L627 HydrophobicContact CG2-CD2 4.35Å
628F94.6Very high85.9Confident1 Ų132.9 Ų32.90%0.00419%0.186CC..EExtended strand (participates in β ladder)trans-105118.9175.8-63.6-98.2000108.6V10 I13 L387 V620 A621 R626V10-F628 HydrophobicContact CG1-CD1 4.35Å; I13-F628 HydrophobicContact CD1-CD1 4.02Å; I13-F628 HydrophobicContact CD1-CE1 3.84Å; I13-F628 HydrophobicContact CG1-CD1 3.82Å; I13-F628 HydrophobicContact CG1-CE1 4.09Å; I13-F628 HydrophobicContact CG2-CD1 4.42Å; I13-F628 HydrophobicContact CG2-CE1 4.29Å; L387-F628 HydrophobicContact CB-CD1 4.06Å; L387-F628 HydrophobicContact CB-CE1 4.14Å; L387-F628 HydrophobicContact CB-CG 4.44Å; L387-F628 HydrophobicContact CD1-CB 3.75Å; L387-F628 HydrophobicContact CD1-CD1 4.14Å; L387-F628 HydrophobicContact CD1-CD2 3.89Å; L387-F628 HydrophobicContact CD1-CG 3.67Å; L387-F628 HydrophobicContact CD2-CB 4.36Å; L387-F628 HydrophobicContact CG-CD1 4.5Å; L387-F628 HydrophobicContact CG-CG 4.48Å; V620-F628 CarbonylContact C-O 3.56Å; V620-F628 VanDerWaalsContact CA-O 3.26Å; V620-F628 WeakPolarHBondContact CA-O 3.38Å; A621-F628 PolarHBondContact N-O 2.85Å; A621-F628 PolarHBondContact O-N 3.31Å; R626-F628 HydrophobicContact CB-CD2 4.3Å; R626-F628 HydrophobicContact CB-CE2 3.63Å; R626-F628 HydrophobicContact CB-CZ 4.13Å
629L94.6Very high83.3Confident1 Ų138.5 Ų38.51%0.00522%0.221CC..EExtended strand (participates in β ladder)trans-93.5121.6170-75.575.2000107.8V10 S11 Q12 K14 Y60 L618 T619 V620V10-L629 CarbonylContact C-O 3.55Å; S11-L629 PolarHBondContact N-O 2.78Å; S11-L629 PolarHBondContact OG-O 2.83Å; Q12-L629 HydrophobicContact CB-CB 4.08Å; Q12-L629 HydrophobicContact CB-CD1 4.25Å; Q12-L629 HydrophobicContact CB-CD2 4.38Å; Q12-L629 HydrophobicContact CB-CG 4.47Å; Q12-L629 PolarHBondContact N-O 3.17Å; Q12-L629 PolarHBondContact O-N 3.1Å; K14-L629 HydrophobicContact CG-CD1 4.44Å; Y60-L629 HydrophobicContact CD2-CD2 3.45Å; Y60-L629 VanDerWaalsContact CD2-CD2 3.45Å; Y60-L629 HydrophobicContact CE2-CD2 4.21Å; Y60-L629 HydrophobicContact CG-CD2 3.95Å; L618-L629 HydrophobicContact CD1-CB 4.22Å; T619-L629 CarbonylContact O-C 3.55Å; T619-L629 WeakPolarHBondContact O-CA 3.35Å; V620-L629 HydrophobicContact CG2-CD1 4.27Å; V620-L629 HydrophobicContact CG2-CG 4.48Å
630V94Very high80.2Confident0 Ų046.3 Ų46.30%026%0.262CS..EExtended strand (participates in β ladder)trans-117.9119.3-175.2-165.50000108.9W8 Y9 F372 L387 L406 L618 T619W8-V630 HydrophobicContact CB-CG1 4.1Å; W8-V630 HydrophobicContact CE3-CG1 3.99Å; Y9-V630 CarbonylContact O-C 3.53Å; Y9-V630 WeakPolarHBondContact O-CA 3.48Å; Y9-V630 WeakPolarHBondContact O-CG1 3.4Å; F372-V630 HydrophobicContact CZ-CG1 4.12Å; F372-V630 HydrophobicContact CZ-CG2 4.47Å; L387-V630 HydrophobicContact CD2-CG2 3.66Å; L406-V630 HydrophobicContact CD1-CG1 3.94Å; L618-V630 CarbonylContact C-O 3.59Å; L618-V630 WeakPolarHBondContact CA-O 3.47Å; T619-V630 PolarHBondContact N-O 3.45Å; T619-V630 PolarHBondContact O-N 3.41Å
631S93.2Very high77.3Confident19 Ų1951.9 Ų51.913%0.13330%0.298CS..EExtended strand (participates in β ladder)trans-104.7136.4-177.4-62.90000110.8W8 Y9 S11 F617 L618W8-S631 CarbonylContact C-O 3.5Å; W8-S631 WeakPolarHBondContact CA-O 3.06Å; Y9-S631 VanDerWaalsContact CD1-O 3.26Å; Y9-S631 WeakPolarHBondContact CD1-O 3.11Å; Y9-S631 PolarHBondContact N-O 3.24Å; Y9-S631 PolarHBondContact O-N 3.01Å; S11-S631 WeakPolarHBondContact CB-OG 3.49Å; S11-S631 PolarHBondContact OG-OG 3.06Å; S11-S631 VanDerWaalsContact OG-OG 3.05Å; F617-S631 CarbonylContact O-C 3.51Å; F617-S631 WeakPolarHBondContact O-CA 3.33Å; L618-S631 VanDerWaalsContact CD1-OG 3.28Å; L618-S631 WeakPolarHBondContact CD1-OG 3.43Å
632G91.7Very high74.4Confident15 Ų1556.9 Ų56.916%0.15533%0.333CS..EExtended strand (participates in β ladder)trans-102.4134.9176.800000111I6 R7 W8 F617I6-G632 VanDerWaalsContact CG2-CA 3.49Å; R7-G632 CarbonylContact O-C 3.49Å; R7-G632 WeakPolarHBondContact O-CA 3.5Å; W8-G632 VanDerWaalsContact CE3-CA 3.46Å; W8-G632 VanDerWaalsContact CE3-N 3.33Å; F617-G632 PolarHBondContact O-N 3.33Å
633Q89Confident71.6Confident92 Ų9264.6 Ų64.643%0.4337%0.369SS..EExtended strand (participates in β ladder)trans-116.5117.3173-173.6175.1-4.100109.3R7 Y405R7-Q633 PolarHBondContact N-O 3.17Å; R7-Q633 PolarHBondContact O-N 2.76Å; Y405-Q633 PolarHBondContact OH-OE1 3.27Å
634P85.2Confident69Low44 Ų4473.2 Ų73.229%0.28641%0.405SS..EExtended strand (participates in β ladder)trans-59.7137.2172.9-22.332.9000110.8F617 F636F617-P634 HydrophobicContact CD2-CG 4.03Å; F617-P634 HydrophobicContact CE2-CG 4Å; P634-F636 HydrophobicContact CB-CE2 4.44Å
635T78Confident66.5Low34 Ų3478.2 Ų78.221%0.20942%0.423CS..EExtended strand (participates in β ladder)trans-109.7126.5171.758.70000109.7S5 R7S5-T635 PolarHBondContact O-N 3.41Å; S5-T635 PolarHBondContact O-OG1 3.48Å; S5-T635 PolarHBondContact OG-OG1 3.13Å; R7-T635 HydrophobicContact CB-CG2 4.44Å; R7-T635 HydrophobicContact CG-CG2 3.74Å
636F63.8Low63.9Low146 Ų14683.4 Ų83.464%0.6446%0.46SS*.  trans-97.1117.4173.5-61-79.6000108.2E4 P634 D638E4-F636 HydrophobicContact CG-CD1 4.39Å; E4-F636 HydrophobicContact CG-CE1 4.18Å; E4-F636 VanDerWaalsContact OE1-CE1 3.28Å; E4-F636 WeakPolarHBondContact OE1-CE1 3.48Å; P634-F636 HydrophobicContact CB-CE2 4.44Å; F636-D638 PolarHBondContact O-N 2.8Å; F636-D638 VanDerWaalsContact O-N 3.15Å
637S52Low61.6Low65 Ų6586.6 Ų86.646%0.45549%0.489SS..  trans-82.181.7174.547.30000110.6T639S637-T639 PolarHBondContact O-N 3.15Å
638D35.7Very low59Low149 Ų14995.5 Ų95.580%0.79753%0.531SS*.  trans-80.789.4167.7-79.9-25.7000110.1F636F636-D638 PolarHBondContact O-N 2.8Å; F636-D638 VanDerWaalsContact O-N 3.15Å
639T37.8Very low56Low129 Ų129101 Ų10179%0.79157%0.568SS**  trans-125.987.815938.70000109.7S637S637-T639 PolarHBondContact O-N 3.15Å
640L31.4Very low53.3Low166 Ų166105.4 Ų105.487%0.86960%0.599SS**  trans-71.7130.2154.4-116.293.6000107.8S642L640-S642 VanDerWaalsContact O-N 3.17Å; L640-S642 PolarHBondContact O-N 3.43Å
641P35.2Very low50.7Low117 Ų117110.2 Ų110.276%0.7663%0.633SS**  trans-70.3114.8175.527-30.1000109.3Q643P641-Q643 PolarHBondContact O-N 3Å; P641-Q643 VanDerWaalsContact O-N 3.1Å
642S35.6Very low47.9Very low109 Ų109114.3 Ų114.376%0.76266%0.66SS**  trans-68.3105.4166.164.70000108.7L640 K644L640-S642 VanDerWaalsContact O-N 3.17Å; L640-S642 PolarHBondContact O-N 3.43Å; S642-K644 PolarHBondContact O-N 2.87Å
643Q36.7Very low45.3Very low170 Ų170121.3 Ų121.379%0.79469%0.693SS**  trans-63.4105.2163.1-77.6-172.8-49.200108.6P641P641-Q643 PolarHBondContact O-N 3Å; P641-Q643 VanDerWaalsContact O-N 3.1Å
644K36.1Very low42.8Very low191 Ų191121.2 Ų121.283%0.8370%0.702SS**  trans-104.589.9154.5-90.3-176.3175.4175.70107S642 S646S642-K644 PolarHBondContact O-N 2.87Å; K644-S646 PolarHBondContact O-N 2.77Å
645D36.7Very low40.6Very low139 Ų139128.5 Ų128.574%0.74373%0.729SS**  trans-69.6110.4160.5-75.6-34.2000108.1
646S36.6Very low38.7Very low117 Ų117131.2 Ų131.282%0.81875%0.75SS**  trans-113.797.6163.461.70000108.3K644K644-S646 PolarHBondContact O-N 2.77Å
647S42Very low37.4Very low113 Ų113129.6 Ų129.679%0.7975%0.752SS**  trans-123.1123.3160.957.10000109.4
648H40Very low36.9Very low189 Ų189132.7 Ų132.788%0.87576%0.764SS**  trans-45.3134.9168.3-74.1-81.6000112.1
649C31.5Very low37.3Very low115 Ų115132.2 Ų132.278%0.77776%0.761SS**  176.5125.998.2-131.50000112.7
650S36.8Very low37.6Very low95 Ų95133.3 Ų133.366%0.66476%0.757SS**  trans45.5111.2138.261.80000120.6
651S39Very low38Very low101 Ų101131.1 Ų131.171%0.70675%0.747SS**  139.7124.298.464.40000114
652C35.2Very low38.2Very low104 Ų104131.2 Ų131.270%0.70374%0.741SS**  trans53.4131.1140.168.10000119.1
653L36.5Very low38.6Very low163 Ų163133.2 Ų133.285%0.85374%0.741SS**  cis-164.7161.737.9-103.5120.9000110.6
654S37Very low38.8Very low89 Ų89130.3 Ų130.362%0.62274%0.737SS**  trans-80.3172.7-170.557.10000118.3
655K38.1Very low38.8Very low197 Ų197127.1 Ų127.186%0.85774%0.739SS**  trans95.5136.4152.1-74.3177.8178.9-177.10116
656S38.9Very low38.8Very low92 Ų92124.2 Ų124.264%0.64374%0.741SS**  cis-173.3148954.80000109.1
657T37.7Very low38.8Very low112 Ų112127.7 Ų127.769%0.68775%0.745SS**  71.3141.1112.760.60000116
658D41.3Very low38.4Very low129 Ų129128.5 Ų128.569%0.6975%0.748SS**  cis-161.8163.43.8-71.1-36.8000105.2
659D42.4Very low38.1Very low140 Ų140128.9 Ų128.975%0.74975%0.751SS**  159.3129.775.8-95.9-37.4000104.2
660E44Very low38.2Very low152 Ų152128.1 Ų128.171%0.7175%0.752SS**  108.914058.3-103.6-132.9165.700113.9
661N41.3Very low38.1Very low120 Ų120129.5 Ų129.564%0.64276%0.762SS**  trans84.4137.8158.4-60.7-45.6000120.2
662N39.7Very low37.9Very low119 Ų119130.1 Ų130.164%0.63677%0.767SS**  cis-171.2129.1-3.1-107.5-35.2000106.8
663I42.5Very low37.7Very low151 Ų151131.5 Ų131.577%0.77477%0.772SS**  76.6143.190.9-71.7-173.5000115.6
664P41.5Very low37.7Very low108 Ų108129.1 Ų129.170%0.70177%0.766SS**  -140-161.6-103.435.3-7.3000115.6
665S36.5Very low37.6Very low124 Ų124132.3 Ų132.387%0.86778%0.775SS**  trans92124.4148.2760000120.9
666G35.8Very low37.2Very low78 Ų78132.3 Ų132.380%0.80477%0.769SS**  trans174.397169.200000111
667H36.7Very low37Very low191 Ų191136.2 Ų136.288%0.88478%0.783SS**  trans-51.3142.1178.4-88.8-88.8000114.8
668C34Very low36.7Very low129 Ų129138.5 Ų138.587%0.87278%0.783SS**  trans-172.6154.9130.9-92.10000111.2
669E33.3Very low36.3Very low198 Ų198139.4 Ų139.493%0.92579%0.793SS**  trans-60.1145.3-162.6-62158.1153.900115.8
670A33.8Very low35.7Very low98 Ų98139 Ų13981%0.8180%0.796SS**  trans-135116.5169.600000110.9
671S34.1Very low35.1Very low124 Ų124137 Ų13787%0.86780%0.798SS**  trans-66.2127.8161.650.20000110.4
672S34.8Very low34.6Very low115 Ų115138.8 Ų138.880%0.80481%0.807SS**  trans-94123.3-179.854.80000112.5
673T31Very low34Very low133 Ų133137.7 Ų137.782%0.81681%0.808SS**  trans-129.6125.4156.650.40000108.1
674P37.4Very low33.4Very low112 Ų112140.2 Ų140.273%0.72781%0.814SS**  trans-98.9122.1164.230.7-19.4000110
675I34.5Very low32.9Very low156 Ų156143.8 Ų143.880%0.882%0.821SS**  61.994.295.2-59.1166.8000110.3
676R30.6Very low32.7Very low197 Ų197143.4 Ų143.474%0.74382%0.819SS**  76.6107.471.1-162.1-172.4-149.6178.910112.3
677D33.5Very low32.7Very low174 Ų174145.3 Ų145.393%0.9382%0.82SS**  trans-128.9133.4148.2-90.3-36.1000110.7
678K32Very low32.4Very low161 Ų161144 Ų14470%0.782%0.819SS**  trans-92.6134.1-174.1-78.4173.6169.9178.80109.6
679V33.2Very low32.4Very low147 Ų147144.5 Ų144.589%0.89182%0.818SS**  trans-124.8136.8145.9-179.80000108.5
680T29.2Very low32.2Very low132 Ų132144.8 Ų144.881%0.8182%0.816SS**PPolyproline II helixtrans-72.8125.6-160.3-22.70000112.8
681S31.1Very low32.2Very low109 Ų109144.6 Ų144.676%0.76282%0.815SS**PPolyproline II helixtrans-101.1123164.360.30000110S683S681-S683 PolarHBondContact O-N 3.23Å
682I30.8Very low32.1Very low159 Ų159143.6 Ų143.682%0.81581%0.814SS**PPolyproline II helixtrans-71118.4169.8-66.1169.7000108.2
683S28.5Very low31.8Very low96 Ų96148 Ų14867%0.67182%0.819SS**PPolyproline II helixtrans-89129.117560.10000110.9S681S681-S683 PolarHBondContact O-N 3.23Å
684F29.1Very low31.8Very low203 Ų203153.9 Ų153.989%0.8983%0.826SS**PPolyproline II helixtrans-102.1124.9155.3-94.4-82.7000109.9
685Q31.2Very low31.4Very low183 Ų183159.6 Ų159.686%0.85583%0.833SS**PPolyproline II helixtrans-77.8126179.9-69.4174.7-24.500110.5
686S32.5Very low31.3Very low117 Ų117163.3 Ų163.382%0.81884%0.837SS**PPolyproline II helixtrans-88.4116.6164.565.20000110
687S35.7Very low31.4Very low117 Ų117165.8 Ų165.882%0.81885%0.846SS**PPolyproline II helixtrans-87.4131.4169.850.40000111
688N29.3Very low31.1Very low165 Ų165168.2 Ų168.288%0.88284%0.842SS**PPolyproline II helixtrans-62127.1174.4-81.6-57.5000112.2
689V35.2Very low31.2Very low138 Ų138170 Ų17084%0.83685%0.852SS**  trans-139.3120.8153.4-176.10000110.7
690K29.4Very low31.1Very low204 Ų204171.1 Ų171.189%0.88785%0.848SS**  trans-81138.5170.8-68.4171.5173.5173.70110.4
691A33Very low31.2Very low95 Ų95174.1 Ų174.179%0.78585%0.853SS**  trans-178.4111.6145.500000109.5
692A32.4Very low31.2Very low102 Ų102175.6 Ų175.684%0.84385%0.851SS**  81.9109.282.600000114.7
693K29.2Very low31.3Very low209 Ų209176.1 Ų176.191%0.90986%0.855SS**  trans-46.8134.8172.6-80.9169.7170168.50114
694R31.2Very low31.5Very low256 Ų256176.3 Ų176.397%0.96686%0.857SS**  trans-157.5145.6139.4-127.2171.9172.5170.2-2.8113.8
695R28.4Very low31.9Very low232 Ų232172.1 Ų172.188%0.87585%0.853SS**  trans-113.6139.5-167.3-173.9-175.5-174.9-175.23.2108.8
696R31.3Very low31.9Very low234 Ų234170.7 Ų170.788%0.88385%0.851SS**  trans167.9117146.8-96.1165.6-176-161.60.9110.3
697R32.5Very low32.1Very low249 Ų249170.6 Ų170.694%0.9485%0.851SS**  80119.991.5-84.6-164.1177-176.5-0.3114.2
698R27.3Very low32Very low225 Ų225170.6 Ų170.685%0.84985%0.845SS**  trans-69.1149.7179.3-65.1177.7175.5169.5-0.3112.8
699H36.1Very low32.3Very low197 Ų197169.7 Ų169.791%0.91284%0.84SS**  trans-150.2133.4144.6-108.6-79.8000110.1
700H29.7Very low32.2Very low172 Ų172166.7 Ų166.780%0.79683%0.83SS**  trans-80.3146.1172.5-99.3-71.3000110.9
701Q32.1Very low32.3Very low195 Ų195166.3 Ų166.391%0.91183%0.829SS**  trans-159.6133.6137.4-147.4156.14.200111.2
702L31.2Very low32.6Very low139 Ų139166 Ų16673%0.72882%0.819SS**  trans-75.9155.1173.8-88.588.8000111.1
703D33.2Very low32.4Very low170 Ų170168 Ų16891%0.90982%0.815SS**  -160.2145.2127.1-96.2-26.3000112.3
704S32.6Very low32.5Very low101 Ų101165.5 Ų165.571%0.70681%0.811SS**  trans-105.3153.8-167.452.20000113.4
705S36.3Very low32.4Very low115 Ų115158.7 Ų158.780%0.80480%0.798SS**  trans-179.8110.9132.155.70000115
706N32Very low32.4Very low152 Ų152154.7 Ų154.781%0.81379%0.794SS**  trans14138.2137.5-63.5-17.7000123.4
707S36.8Very low32.2Very low116 Ų116154.4 Ų154.481%0.81179%0.793SS**  166.4155.910654.70000110.2
708V33.7Very low32.1Very low116 Ų116148.5 Ų148.570%0.70378%0.779SS**  cis174.6151.3-33.8139.70000105.7
709N35.2Very low32.2Very low146 Ų146145 Ų14578%0.78177%0.772SS**  trans111.8105.8166.7-60.8-33.3000113.8
710A32.7Very low31.9Very low76 Ų76142.9 Ų142.963%0.62877%0.768SS**  70.212850.100000112.1
711F32.6Very low31.9Very low196 Ų196142.5 Ų142.586%0.8677%0.766SS**  cis-177.2-175.147-115.1-49.2000110.4
712P37.5Very low31.9Very low88 Ų88141.4 Ų141.457%0.57176%0.764SS**  -131.2-170.2-125.547.5-29.7000117.6
713N29.4Very low31.8Very low143 Ų143138.5 Ų138.577%0.76576%0.756SS**  trans70.2121.7154.7-65.6-14.9000120.8
714L31.3Very low31.7Very low158 Ų158137.7 Ų137.783%0.82775%0.751SS**  176.1122.7111.1-111.995.9000112.7
715T28.8Very low31.8Very low112 Ų112139.8 Ų139.869%0.68775%0.753SS**  trans36.6132.8139.155.20000123.4
716D28Very low31.6Very low149 Ų149141.7 Ų141.780%0.79776%0.755SS**  trans51.8103144.6-70.8-12.8000118.4
717R27.9Very low31.5Very low228 Ų228143.5 Ų143.586%0.8676%0.756SS**  158.2147.5119.7-93.5177.1174.7-178.4-1.6111.2
718I29.9Very low31.3Very low125 Ų125145.7 Ų145.764%0.64176%0.757SS**  trans90123.5139.1-75.7162.6000118.5
719E28.9Very low31.3Very low152 Ų152145.8 Ų145.871%0.7176%0.76SS**  trans74109.6144.2-74.2156.5-162.500122H721E719-H721 PolarHBondContact O-N 2.74Å
720N30.1Very low31Very low152 Ų152147 Ų14781%0.81377%0.766SS**  19.196.1120.5-67.6-14000116.6
721H29.3Very low31Very low163 Ų163147.3 Ų147.376%0.75577%0.77SS**  trans-152.489.1150.6-88-66.7000109.6E719E719-H721 PolarHBondContact O-N 2.74Å
722I33.1Very low30.8Very low172 Ų172143.1 Ų143.188%0.88276%0.764SS**  trans-121.372.6155-55.3178.3000106.4
723S28.8Very low30.5Very low78 Ų78146.1 Ų146.155%0.54578%0.781SS.*  trans-132.798158.756.10000103.6
724D29.9Very low30.5Very low153 Ų153145.2 Ų145.282%0.81878%0.78SS**  trans162.878.8159.2-79.3-13.9000108.3
725I35.6Very low30.3Very low146 Ų146143 Ų14375%0.74978%0.777SS**  trans-124.697.8155.4-64.4-180000106F727I725-F727 PolarHBondContact O-N 3.11Å
726D31.8Very low30.3Very low155 Ų155141.3 Ų141.383%0.82978%0.781SS**PPolyproline II helixtrans-60.5123.9169.3-83.1-39.8000110L728D726-L728 PolarHBondContact O-N 2.85Å
727F29.9Very low30.4Very low190 Ų190139.9 Ų139.983%0.83377%0.771SS**PPolyproline II helixtrans-73.1116.5170.3-86.3-98.4000109.9I725I725-F727 PolarHBondContact O-N 3.11Å
728L33.5Very low30.5Very low161 Ų161137.2 Ų137.284%0.84377%0.774SS**PPolyproline II helixtrans-98.9136.4160.8-82.7165.2000109.3D726D726-L728 PolarHBondContact O-N 2.85Å
729P32.8Very low30.5Very low118 Ų118138.7 Ų138.777%0.76677%0.773SS**PPolyproline II helixtrans-80.6150.4-174.733.1-33.1000112.3
730D29.5Very low30.4Very low171 Ų171137.6 Ų137.691%0.91478%0.776SS**  trans-43.8129.5178.2-85-42.2000115.2
731A32.9Very low30.3Very low84 Ų84135.3 Ų135.369%0.69477%0.768SS**  trans-149.3107.5157.400000111.5
732S27.5Very low30.2Very low107 Ų107133.9 Ų133.975%0.74877%0.766SS**  trans53.697.6150.164.70000118.3
733V30.7Very low30Very low152 Ų152136.6 Ų136.692%0.92177%0.767SS**  trans-100.3106.6153.2-179.20000109.1
734V30Very low30.1Very low123 Ų123140.6 Ų140.675%0.74578%0.776SS**  trans-67.4126.9172.5170.70000109.3G736V734-G736 PolarHBondContact O-N 3.06Å
735C26.7Very low30.1Very low112 Ų112137.8 Ų137.876%0.75777%0.774SS**  trans-60.5121.3169.2-165.30000110.3
736G30.3Very low29.9Very low76 Ų76137.9 Ų137.978%0.78478%0.777SS**  trans-109.193.3169.400000110.1V734V734-G736 PolarHBondContact O-N 3.06Å
737M29.5Very low30.1Very low119 Ų119138.8 Ų138.859%0.58678%0.775SS**  trans-68.3142.2165-76172.1152.900110.5Y739M737-Y739 WeakPolarHBondContact SD-CE2 3.46Å; M737-Y739 PolarHBondContact SD-OH 3.05Å; M737-Y739 HydrophobicContact SD-CE2 3.37Å; M737-Y739 HydrophobicContact SD-CD2 4.43Å; M737-Y739 WeakPolarHBondContact CE-OH 3.31Å; M737-Y739 HydrophobicContact CE-CE2 4.13Å; M737-Y739 HydrophobicContact CB-CE2 4.01Å; M737-Y739 HydrophobicContact CB-CD2 4.25Å; M737-Y739 HydrophobicContact CG-CE2 4.12Å
738D29.8Very low30.2Very low172 Ų172138.6 Ų138.692%0.9278%0.777SS**  trans-142124134.3-94.1-30000109.5
739Y28.9Very low30.1Very low157 Ų157137.6 Ų137.662%0.61677%0.773SS**  trans-76146.4-171-73.5-106.2000113.1M737 T741M737-Y739 WeakPolarHBondContact SD-CE2 3.46Å; M737-Y739 PolarHBondContact SD-OH 3.05Å; M737-Y739 HydrophobicContact SD-CE2 3.37Å; M737-Y739 HydrophobicContact SD-CD2 4.43Å; M737-Y739 WeakPolarHBondContact CE-OH 3.31Å; M737-Y739 HydrophobicContact CE-CE2 4.13Å; M737-Y739 HydrophobicContact CB-CE2 4.01Å; M737-Y739 HydrophobicContact CB-CD2 4.25Å; M737-Y739 HydrophobicContact CG-CE2 4.12Å; Y739-T741 HydrophobicContact CD1-CG2 4.32Å
740V27.8Very low29.9Very low128 Ų128139.7 Ų139.778%0.77678%0.778SS**  -145.1105.9123.5-178.10000108.2N742V740-N742 PolarHBondContact O-N 3.48Å
741T27Very low30Very low105 Ų105141 Ų14164%0.64477%0.771SS**  trans-78.1108.1167.146.90000109Y739Y739-T741 HydrophobicContact CD1-CG2 4.32Å
742N27.4Very low29.7Very low133 Ų133144.4 Ų144.471%0.71178%0.777SS**  trans-95.7110.4158.7-77.8-15.2000107.8V740 E744V740-N742 PolarHBondContact O-N 3.48Å; N742-E744 PolarHBondContact O-N 2.83Å
743Y30.4Very low30Very low229 Ų229147.1 Ų147.190%0.89878%0.778SS**  trans-68.899.1158.3-95.2-96.1000106.8
744E30.3Very low29.8Very low161 Ų161148.5 Ų148.575%0.75278%0.775SS**  trans-93.4117.2159.4-84178.1163.400107.9N742 D746N742-E744 PolarHBondContact O-N 2.83Å; E744-D746 PolarHBondContact O-N 2.88Å
745A29.9Very low29.9Very low94 Ų94150.7 Ų150.778%0.77778%0.777SS**  trans-82.9102.3171.100000107.1H747A745-H747 PolarHBondContact O-N 3.25Å; A745-H747 VanDerWaalsContact O-N 3.15Å
746D31.6Very low29.9Very low148 Ų148151.6 Ų151.679%0.79178%0.779SS**  trans-74.1105.3173-66.1-31.5000109.2E744E744-D746 PolarHBondContact O-N 2.88Å
747H34.8Very low30Very low174 Ų174152.7 Ų152.781%0.80677%0.774SS**  trans-76.8110.9159-101.1-72.4000107.7A745 D749A745-H747 PolarHBondContact O-N 3.25Å; A745-H747 VanDerWaalsContact O-N 3.15Å; H747-D749 PolarHBondContact O-N 3.31Å
748E32.9Very low30.1Very low187 Ų187156.1 Ų156.187%0.87479%0.789SS**  trans-78111.9162.6-78.4-169.8165.100109.2N750E748-N750 PolarHBondContact O-N 3.09Å
749D31.7Very low30.2Very low139 Ų139152.6 Ų152.674%0.74378%0.783SS**  trans-74.3115160.7-79.9-33.9000108.9H747 Y751H747-D749 PolarHBondContact O-N 3.31Å; D749-Y751 PolarHBondContact O-N 3.26Å; D749-Y751 VanDerWaalsContact O-N 3.17Å
750N28.1Very low30.3Very low163 Ų163154.4 Ų154.487%0.87280%0.798SS**  trans-54.2111162.4-99-38000110E748E748-N750 PolarHBondContact O-N 3.09Å
751Y31.5Very low30.4Very low198 Ų198155.8 Ų155.878%0.77680%0.8SS**  trans-114.1103155.7-97.6-87.4000109.9D749 E753D749-Y751 PolarHBondContact O-N 3.26Å; D749-Y751 VanDerWaalsContact O-N 3.17Å; Y751-E753 PolarHBondContact O-N 3.44Å
752N27.6Very low30.7Very low155 Ų155158.6 Ų158.683%0.82981%0.811SS**  trans-63.8117.1154.4-94.4-26.2000108.1
753E33.1Very low30.8Very low164 Ų164157.1 Ų157.177%0.76681%0.811SS**  trans-125.4100.1153.9-79.5-165.8161.200109.9Y751Y751-E753 PolarHBondContact O-N 3.44Å
754Q25.8Very low30.9Very low181 Ų181154.5 Ų154.585%0.84681%0.811SS**  trans-68.4116.1151.4-71.1176-28.500107.5
755H32.7Very low30.8Very low170 Ų170151.7 Ų151.779%0.78781%0.809SS**  trans-147.5100.2152.1-97.8-63.4000111.7
756T26.9Very low30.8Very low131 Ų131152 Ų15280%0.80481%0.806SS**  trans-68.4129150.146.10000109.6
757S32.7Very low30.9Very low98 Ų98151.8 Ų151.869%0.68580%0.804SS**  trans174.3121130.953.70000112.9
758E31.8Very low30.5Very low192 Ų192154 Ų15490%0.89781%0.806SS**  trans74.5117.2131.4-64.8-177.7161.500121.1
759A30.5Very low30.4Very low97 Ų97152.1 Ų152.180%0.80280%0.801SS**  trans-64.2142.4163.500000112.3
760Q31.2Very low30.2Very low195 Ų195150.7 Ų150.791%0.91180%0.802SS**  trans-147.9118.5142.1-132.9173-1700110
761L31.5Very low30.4Very low158 Ų158152.1 Ų152.183%0.82780%0.804SS**  trans-60.6142.6167.1-73.7143.8000109.8
762D32.2Very low30.4Very low164 Ų164152.1 Ų152.188%0.87781%0.808SS**  -153.6124129.8-99-24.7000111.2
763S29.1Very low30.6Very low101 Ų101151 Ų15171%0.70681%0.806SS**  trans-71.2138.9173.848.40000111.9
764I33.6Very low30.7Very low174 Ų174148.2 Ų148.289%0.89280%0.802SS**  trans-145118.4141.4-87.2142.8000107.9
765S27.2Very low30.8Very low102 Ų102145.2 Ų145.271%0.71380%0.8SS**  trans-70.5143.7168.1510000112.2
766S31.5Very low31Very low102 Ų102143.5 Ų143.571%0.71380%0.795SS**  156.9136.9112.760.70000113.4
767D31.8Very low31.1Very low142 Ų142144.9 Ų144.976%0.75980%0.798SS**  trans8798.8146.6-62.7-20.9000122.6
768R28.2Very low31Very low222 Ų222144.6 Ų144.684%0.83880%0.795SS**  26.2113.2119.1-65.9-178175.7-175-1.1117.6
769N29.3Very low31Very low146 Ų146141.1 Ų141.178%0.78178%0.783SS**  168.8136.6105.5-89.9-27000111.6
770S27.7Very low31.3Very low109 Ų109145.9 Ų145.976%0.76279%0.786SS**  trans34.9105150.465.70000118.4
771E32Very low31.4Very low193 Ų193142.8 Ų142.890%0.90278%0.782SS**  trans-149.5104.7153-116.3166.5-159.800112.9
772K31.3Very low31.5Very low199 Ų199140.5 Ų140.587%0.86578%0.779SS**  trans14.5118.8147.3-66.7176176.9179.30118.2
773V32.9Very low31.6Very low130 Ų130138 Ų13879%0.78878%0.775SS**PPolyproline II helixtrans-55.3127.8159.5179.20000110.2
774P34.2Very low31.6Very low106 Ų106144.1 Ų144.169%0.68878%0.782SS**PPolyproline II helixtrans-82.8119.2163.930.6-25.7000109.1I776P774-I776 PolarHBondContact O-N 3.11Å
775C29.5Very low31.6Very low118 Ų118144.9 Ų144.980%0.79778%0.782SS**PPolyproline II helixtrans-61.8118168.2-61.10000109.6
776I35.8Very low31.7Very low134 Ų134146.3 Ų146.369%0.68779%0.787SS**  trans-93.999.1168-66.5175.3000107.9P774P774-I776 PolarHBondContact O-N 3.11Å
777N28.7Very low31.8Very low161 Ų161151.7 Ų151.786%0.86180%0.798SS**  trans-82.997.3159.8-82.7-20.9000108.3
778S31.2Very low31.8Very low91 Ų91149.3 Ų149.364%0.63679%0.792SS**  trans-172.56615859.80000111.9
779L32.1Very low32Very low120 Ų120144.7 Ų144.763%0.62879%0.789SS**  trans-142.156.8166.4-81.1174.1000110
780F37.2Very low32.2Very low197 Ų197145.4 Ų145.486%0.86479%0.793SS**  trans-158.8123.4161.4-75.6-67.4000109.2S782F780-S782 PolarHBondContact O-N 3.39Å; F780-S782 VanDerWaalsContact O-N 3.11Å
781P32Very low32.3Very low130 Ų130147.7 Ų147.784%0.84480%0.795SS**  trans-77.193.6163.430.1-26.3000107.6S783P781-S783 PolarHBondContact O-N 3.48Å
782S34Very low32.3Very low109 Ų109145.5 Ų145.576%0.76279%0.79SS**  trans-72.7127.8171.954.70000110.4F780 R784F780-S782 PolarHBondContact O-N 3.39Å; F780-S782 VanDerWaalsContact O-N 3.11Å; S782-R784 PolarHBondContact O-N 3.28Å
783S35.2Very low32.4Very low112 Ų112143.8 Ų143.878%0.78379%0.79SS**  trans-46.3128.716243.80000110.6P781 E785P781-S783 PolarHBondContact O-N 3.48Å; S783-E785 PolarHBondContact O-N 3.17Å
784R28.6Very low32.3Very low229 Ų229143.5 Ų143.586%0.86479%0.788SS**  trans-44.9114.5172.9-74.8174.8167.4160.41.8112S782S782-R784 PolarHBondContact O-N 3.28Å
785E34Very low32.1Very low191 Ų191146.2 Ų146.289%0.89380%0.797SS**  trans-143.2123.9136.9-71.9-160.215600109.9S783S783-E785 PolarHBondContact O-N 3.17Å
786T29.1Very low32.4Very low132 Ų132153.6 Ų153.681%0.8182%0.819SS**  trans-71.3126.3177.633.40000111.3
787F33.2Very low32.2Very low215 Ų215154.6 Ų154.694%0.94383%0.826SS**  trans-147.4140.4144.4-101.4-76000112.7
788S32.4Very low32.4Very low92 Ų92154.2 Ų154.264%0.64382%0.824SS**  trans-84.6135.7-165.650.90000114.3
789T31.6Very low32.4Very low124 Ų124157.7 Ų157.776%0.76183%0.834SS**  trans40.5117.6140.159.30000119.6
790N33.5Very low32.5Very low161 Ų161159.9 Ų159.986%0.86185%0.846SS**  -162.912499.3-113.3-21000111.7
791L29Very low32.2Very low157 Ų157157.6 Ų157.682%0.82285%0.845SS**  trans-67.3127.6161.3-96.1131.4000108.5
792N32.7Very low32.2Very low147 Ų147159.5 Ų159.579%0.78685%0.845SS**  trans174.397.5142.6-84.9-18.7000107.4
793D34.5Very low32Very low163 Ų163163.1 Ų163.187%0.87285%0.851SS**  176.6129.5106.1-89.4-22.7000111.1
794V29.4Very low31.8Very low124 Ų124167 Ų16775%0.75286%0.857SS**  trans-99.6138.2178.6159.90000106
795L30.4Very low32.1Very low164 Ų164161.8 Ų161.886%0.85986%0.856SS**  trans89.297.7166.6-59.7149.7000118.6
796Q35Very low31.9Very low272 Ų272159.2 Ų159.2100%1.27185%0.853SS**  -1520114.2-117.1178.41500110.7

Retrieved 796 of 796 residues in 1286.1 ms (Link to these results)

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