WSL17_SCHMA Loading...

WD repeat-containing protein SL1-17 AlphaSync

AlphaFold DB , UniProt , Accession Q26544, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 301 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
1M84.4Confident94.6Very high192 Ų19276.2 Ų76.295%0.94638%0.38SS*.  0136.80-173.1179.4-82.800106.9
2Y93.8Very high94.9Very high27 Ų2770.8 Ų70.811%0.10635%0.352CS..  trans-69.7133.2177.6-65.9-77000110.4I255 K264 H265 F267 Q299 C300 A301Y2-I255 HydrophobicContact CD1-CD1 3.42Å; Y2-I255 VanDerWaalsContact CD1-CD1 3.42Å; Y2-I255 HydrophobicContact CE1-CD1 3.18Å; Y2-I255 HydrophobicContact CG-CD1 4.27Å; Y2-K264 HydrophobicContact CE2-CD 3.95Å; Y2-K264 HydrophobicContact CE2-CG 4.02Å; Y2-K264 WeakPolarHBondContact OH-CD 3.23Å; Y2-K264 VanDerWaalsContact OH-CE 3.29Å; Y2-K264 WeakPolarHBondContact OH-CE 3.5Å; Y2-K264 PolarHBondContact OH-NZ 3.27Å; Y2-H265 VanDerWaalsContact CB-CD2 3.47Å; Y2-H265 WeakPolarHBondContact CB-CD2 3.25Å; Y2-H265 HydrophobicContact CD2-CB 3.76Å; Y2-H265 AromaticContact CD2-CG 3.88Å; Y2-H265 HydrophobicContact CE2-CB 4.23Å; Y2-H265 HydrophobicContact CG-CB 4.01Å; Y2-H265 AromaticContact CG-CG 3.87Å; Y2-F267 HydrophobicContact CD1-CZ 4.25Å; Y2-F267 HydrophobicContact CG-CZ 4.44Å; Y2-Q299 WeakPolarHBondContact CA-O 3.47Å; Y2-C300 HydrophobicContact CD1-CB 4.37Å; Y2-C300 HydrophobicContact CE1-CB 3.87Å; Y2-A301 HydrophobicContact CD2-CB 4.15Å; Y2-A301 HydrophobicContact CE1-CB 4.39Å; Y2-A301 HydrophobicContact CE2-CB 3.89Å; Y2-A301 HydrophobicContact CG-CB 4.5Å
3S94.4Very high95.1Very high51 Ų5178.3 Ų78.336%0.35738%0.382SS..EExtended strand (participates in β ladder)trans-158153.8179.560.50000112Y298 Q299S3-Y298 CarbonylContact O-C 3.54Å; S3-Y298 VanDerWaalsContact O-CA 3.29Å; S3-Y298 WeakPolarHBondContact O-CA 3.48Å; S3-Q299 PolarHBondContact N-O 3.42Å; S3-Q299 PolarHBondContact O-N 3.35Å
4T94.7Very high95.2Very high56 Ų5680.2 Ų80.234%0.34439%0.389SS..EExtended strand (participates in β ladder)trans-74128.1170.7-50.60000110.1I7 Y298T4-I7 HydrophobicContact CG2-CD1 3.92Å; T4-I7 HydrophobicContact CG2-CG1 3.64Å; T4-Y298 HydrophobicContact CG2-CD1 4.26Å; T4-Y298 HydrophobicContact CG2-CE1 4.26Å
5K94.4Very high95.4Very high68 Ų6875.5 Ų75.530%0.29637%0.37SS..EExtended strand (participates in β ladder)trans-108.9-39-172.8-172.8171.2176175.40112.8W46 S49 N285 I297 Q299K5-W46 HydrophobicContact CD-CH2 4.33Å; K5-W46 HydrophobicContact CD-CZ2 4.02Å; K5-W46 HydrophobicContact CG-CH2 4.35Å; K5-S49 WeakPolarHBondContact CE-OG 3.23Å; K5-N285 PolarHBondContact NZ-OD1 2.66Å; K5-I297 WeakPolarHBondContact CA-O 3.42Å; K5-I297 WeakPolarHBondContact CB-O 3.3Å; K5-I297 PolarHBondContact N-O 3.07Å; K5-Q299 HydrophobicContact CD-CB 4.3Å
6C96.4Very high95.6Very high11 Ų1170.8 Ų70.87%0.07435%0.347CS..EExtended strand (participates in β ladder)trans-145.5141178.5-176.10000109.6W46 I297C6-W46 HydrophobicContact CB-CH2 3.78Å; C6-W46 HydrophobicContact CB-CZ3 3.73Å; C6-I297 HydrophobicContact CB-CB 4.07Å; C6-I297 HydrophobicContact CB-CG1 4.22Å; C6-I297 PolarHBondContact N-O 3.39Å; C6-I297 PolarHBondContact O-N 3.24Å
7I97.1Very high95.7Very high78 Ų7870.8 Ų70.840%0.434%0.342SS..EExtended strand (participates in β ladder)trans-130.2115.4170.9-57.4176.6000107.3T4 K9 I295 M296T4-I7 HydrophobicContact CG2-CD1 3.92Å; T4-I7 HydrophobicContact CG2-CG1 3.64Å; I7-K9 HydrophobicContact CG2-CG 3.92Å; I7-I295 WeakPolarHBondContact CA-O 3.46Å; I7-M296 HydrophobicContact CG1-CG 4.39Å; I7-M296 HydrophobicContact CG2-CE 4.4Å; I7-M296 HydrophobicContact CG2-CG 4.38Å
8Q97.4Very high95.9Very high66 Ų6667.4 Ų67.431%0.30833%0.327SS..EExtended strand (participates in β ladder)trans-100.4101.4170.2-178.861.456.400108.3A11 W44 L51 S294 I295Q8-A11 HydrophobicContact CG-CB 4.11Å; Q8-W44 HydrophobicContact CG-CH2 3.99Å; Q8-W44 HydrophobicContact CG-CZ3 4.08Å; Q8-L51 HydrophobicContact CB-CD1 3.94Å; Q8-S294 VanDerWaalsContact O-CA 3.26Å; Q8-S294 WeakPolarHBondContact O-CA 3.3Å; Q8-I295 HydrophobicContact CB-CB 4.22Å; Q8-I295 PolarHBondContact N-O 3.21Å; Q8-I295 PolarHBondContact O-N 2.55Å
9K96.6Very high96Very high128 Ų12864.1 Ų64.156%0.55731%0.311SS*.THydrogen-bonded Turntrans-77.7152.7174.9-64.4-162.1173.9-154.70110.6I7 A11 E271I7-K9 HydrophobicContact CG2-CG 3.92Å; K9-A11 PolarHBondContact O-N 3.42Å; K9-E271 IonicContact NZ-OE1 2.61Å
10Q95.2Very high96.1Very high151 Ų15161.8 Ų61.871%0.70630%0.301SS*.THydrogen-bonded Turntrans51.642.5176.8-59.8178.2-15.200112.4H12 R293Q10-H12 PolarHBondContact O-N 3.45Å; Q10-R293 WeakPolarHBondContact CA-O 3.16Å; Q10-R293 PolarHBondContact N-O 3.46Å
11A96.7Very high96.2Very high10 Ų1059.6 Ų59.68%0.08329%0.289CS..SBendtrans-64.5-33.1178.400000111.3Q8 K9 I16 I42 W44 R293 I295Q8-A11 HydrophobicContact CG-CB 4.11Å; K9-A11 PolarHBondContact O-N 3.42Å; A11-I16 HydrophobicContact CB-CD1 3.98Å; A11-I42 WeakPolarHBondContact O-CD1 2.93Å; A11-W44 HydrophobicContact CB-CH2 4.14Å; A11-W44 HydrophobicContact CB-CZ2 3.85Å; A11-R293 PolarHBondContact N-O 2.75Å; A11-I295 HydrophobicContact CB-CD1 3.65Å; A11-I295 HydrophobicContact CB-CG1 3.74Å
12H97.6Very high96.8Very high11 Ų1150.9 Ų50.95%0.05125%0.249CC..SBendtrans-128.8168.4174.1-75.7-99.5000111Q10 E14 I16 T34 S36 D38 G40Q10-H12 PolarHBondContact O-N 3.45Å; H12-E14 WeakPolarHBondContact CB-O 2.92Å; H12-I16 HydrophobicContact CB-CD1 4.48Å; H12-I16 HydrophobicContact CB-CG1 3.99Å; H12-T34 PolarHBondContact NE2-O 3.3Å; H12-T34 PolarHBondContact NE2-OG1 2.97Å; H12-S36 VanDerWaalsContact CG-CB 3.45Å; H12-S36 WeakPolarHBondContact ND1-CB 3.36Å; H12-D38 WeakPolarHBondContact CB-OD2 3.11Å; H12-D38 IonicContact CG-OD2 3.51Å; H12-D38 IonicContact ND1-OD1 3.83Å; H12-D38 PolarHBondContact ND1-OD1 2.71Å; H12-D38 IonicContact ND1-OD2 2.99Å; H12-G40 PolarHBondContact CE1-O 2.82Å
13K97Very high96.9Very high169 Ų16951.1 Ų51.174%0.73525%0.251SS*.SBendtrans-78.1-31.9177.3-64.1173.8-175.9166.20112D38 R293K13-D38 HydrophobicContact CB-CB 3.97Å; K13-D38 WeakPolarHBondContact CB-OD2 3.37Å; K13-D38 PolarHBondContact N-OD2 2.82Å; K13-R293 WeakPolarHBondContact O-CD 3.38Å; K13-R293 PolarHBondContact O-NH1 3.45Å; K13-R293 VanDerWaalsContact O-NH1 3.09Å
14E97.5Very high97Very high105 Ų10549.4 Ų49.449%0.49124%0.238SC..SBendtrans-121.8-180175.2-61.9-157.5169.100112.1H12 S36 L37 D38 R293H12-E14 WeakPolarHBondContact CB-O 2.92Å; E14-S36 PolarHBondContact O-OG 3.12Å; E14-S36 VanDerWaalsContact O-OG 3.07Å; E14-L37 HydrophobicContact CB-CB 4.23Å; E14-L37 WeakPolarHBondContact OE2-CB 3.19Å; E14-D38 HydrophobicContact CB-CB 4.02Å; E14-D38 HydrophobicContact CG-CB 4.05Å; E14-R293 WeakPolarHBondContact O-CG 3.19Å
15G97.3Very high96.9Very high9 Ų956.2 Ų56.29%0.09326%0.257CS..  trans-56.3142.8-17900000112.7S36 L37G15-S36 WeakPolarHBondContact O-CA 3.31Å; G15-S36 WeakPolarHBondContact O-CB 3.45Å; G15-S36 PolarHBondContact O-OG 2.82Å; G15-L37 PolarHBondContact O-N 2.66Å
16I98.5Very high96.8Very high0 Ų060.4 Ų60.40%028%0.283CS..EExtended strand (participates in β ladder)trans-99.4114.4-178.2-51.3169.3000107.4A11 H12 T34 G35 V289 G290 I295A11-I16 HydrophobicContact CB-CD1 3.98Å; H12-I16 HydrophobicContact CB-CD1 4.48Å; H12-I16 HydrophobicContact CB-CG1 3.99Å; I16-T34 HydrophobicContact CG2-CG2 4.47Å; I16-G35 WeakPolarHBondContact CG2-O 3.35Å; I16-V289 HydrophobicContact CB-CB 3.84Å; I16-V289 HydrophobicContact CB-CG2 4.2Å; I16-V289 HydrophobicContact CD1-CB 4.41Å; I16-V289 HydrophobicContact CG2-CB 3.57Å; I16-V289 HydrophobicContact CG2-CG1 3.99Å; I16-V289 HydrophobicContact CG2-CG2 3.65Å; I16-G290 PolarHBondContact N-O 2.79Å; I16-I295 HydrophobicContact CD1-CG1 4.09Å
17W98Very high96.7Very high72 Ų7267 Ų6727%0.27331%0.307SS..EExtended strand (participates in β ladder)trans-91.4-30.9-173.7-87.223.2000113.2G35 L37 W275W17-G35 PolarHBondContact N-O 2.73Å; W17-L37 HydrophobicContact CD2-CD1 4.44Å; W17-L37 HydrophobicContact CD2-CD2 3.83Å; W17-L37 HydrophobicContact CD2-CG 4.16Å; W17-L37 HydrophobicContact CE3-CD2 4.07Å; W17-L37 HydrophobicContact CG-CD2 4.33Å; W17-L37 HydrophobicContact CG-CG 4.28Å; W17-L37 HydrophobicContact CH2-CD2 4.29Å; W17-L37 HydrophobicContact CZ2-CD1 3.87Å; W17-L37 HydrophobicContact CZ2-CD2 4.07Å; W17-L37 HydrophobicContact CZ2-CG 4.39Å; W17-L37 HydrophobicContact CZ3-CD2 4.29Å; W17-W275 AromaticContact CD1-CD1 3.57Å; W17-W275 AromaticContact CD1-CG 3.9Å; W17-W275 AromaticContact CD1-NE1 3.75Å; W17-W275 HydrophobicContact CG-CG 4.42Å; W17-W275 AromaticContact NE1-CD1 3.92Å; W17-W275 AromaticContact NE1-CE2 3.83Å; W17-W275 AromaticContact NE1-NE1 3.59Å; W17-W275 WeakPolarHBondContact O-CB 3.29Å
18C98.4Very high96.4Very high10 Ų1069.9 Ų69.97%0.06832%0.322CS..EExtended strand (participates in β ladder)trans-139.2146.2-173.957.40000111.7T34 G35 I65 V67C18-T34 WeakPolarHBondContact O-CA 3.47Å; C18-G35 PolarHBondContact N-O 2.84Å; C18-G35 PolarHBondContact O-N 3.1Å; C18-I65 WeakPolarHBondContact CB-O 3.22Å; C18-V67 HydrophobicContact CB-CG2 4.01Å
19C98.6Very high96.2Very high4 Ų470.2 Ų70.23%0.02732%0.323CS..EExtended strand (participates in β ladder)trans-144.7156.5167.7680000110.5I33 T34 C276 I287 V289C19-I33 CarbonylContact C-O 3.54Å; C19-I33 WeakPolarHBondContact CA-O 3.36Å; C19-I33 WeakPolarHBondContact CB-O 3.46Å; C19-T34 HydrophobicContact CB-CG2 4.03Å; C19-C276 PolarHBondContact O-SG 3.22Å; C19-C276 VanDerWaalsContact SG-SG 3.64Å; C19-I287 HydrophobicContact CB-CD1 4.09Å; C19-V289 HydrophobicContact CB-CG1 3.88Å; C19-V289 HydrophobicContact CB-CG2 3.87Å
20T98.4Very high96.2Very high17 Ų1765 Ų6510%0.10430%0.301CS..EExtended strand (participates in β ladder)trans-141.8154.3171.2-176.10000109.5I32 I33 V67 I69T20-I32 WeakPolarHBondContact O-CA 3.3Å; T20-I33 HydrophobicContact CG2-CB 3.87Å; T20-I33 HydrophobicContact CG2-CG1 4.37Å; T20-I33 PolarHBondContact N-O 3.34Å; T20-I33 PolarHBondContact O-N 2.89Å; T20-V67 HydrophobicContact CG2-CB 4.37Å; T20-V67 HydrophobicContact CG2-CG2 3.91Å; T20-I69 HydrophobicContact CG2-CB 4.46Å; T20-I69 HydrophobicContact CG2-CD1 3.75Å; T20-I69 HydrophobicContact CG2-CG1 3.66Å
21W98Very high96.3Very high16 Ų1658.2 Ų58.26%0.06127%0.268CS..EExtended strand (participates in β ladder)trans-129.1111.2-178.8-161.6-24.6000109.7Y31 I32 W46 P281 N285 I287 I297W21-Y31 CarbonylContact C-O 3.53Å; W21-Y31 WeakPolarHBondContact CA-O 3.19Å; W21-I32 HydrophobicContact CB-CG1 4.23Å; W21-I32 HydrophobicContact CD2-CD1 3.83Å; W21-I32 HydrophobicContact CD2-CG1 3.69Å; W21-I32 HydrophobicContact CE3-CD1 4.08Å; W21-I32 HydrophobicContact CE3-CG1 4.25Å; W21-I32 HydrophobicContact CG-CD1 4.36Å; W21-I32 HydrophobicContact CG-CG1 3.68Å; W21-I32 HydrophobicContact CH2-CD1 4.12Å; W21-I32 HydrophobicContact CZ2-CD1 3.92Å; W21-I32 HydrophobicContact CZ3-CD1 4.21Å; W21-W46 HydrophobicContact CH2-CD2 4.28Å; W21-W46 HydrophobicContact CH2-CG 4.25Å; W21-W46 HydrophobicContact CZ2-CB 4Å; W21-W46 AromaticContact CZ2-CD1 3.49Å; W21-W46 VanDerWaalsContact CZ2-CD1 3.49Å; W21-W46 HydrophobicContact CZ2-CD2 4.08Å; W21-W46 AromaticContact CZ2-CG 3.58Å; W21-W46 HydrophobicContact CZ2-CG 3.58Å; W21-W46 AromaticContact CZ2-NE1 3.77Å; W21-P281 WeakPolarHBondContact O-CG 3.42Å; W21-N285 HydrophobicContact CH2-CB 3.54Å; W21-N285 HydrophobicContact CZ2-CB 4.46Å; W21-N285 HydrophobicContact CZ3-CB 3.84Å; W21-I287 HydrophobicContact CE3-CB 3.74Å; W21-I287 HydrophobicContact CE3-CG2 3.7Å; W21-I287 HydrophobicContact CZ3-CB 3.9Å; W21-I287 HydrophobicContact CZ3-CG2 4.35Å; W21-I297 HydrophobicContact CH2-CD1 4.04Å; W21-I297 HydrophobicContact CH2-CG2 3.8Å; W21-I297 HydrophobicContact CZ3-CD1 3.8Å; W21-I297 HydrophobicContact CZ3-CG2 4.09Å
22G96.9Very high96.3Very high10 Ų1057.7 Ų57.710%0.10326%0.264CS..EExtended strand (participates in β ladder)trans-116.4169.4-179.500000112.6Q30 Y31G22-Q30 WeakPolarHBondContact O-CA 3.24Å; G22-Y31 PolarHBondContact N-O 2.99Å; G22-Y31 PolarHBondContact O-N 2.87Å
23E95.9Very high96.4Very high32 Ų3257.2 Ų57.215%0.1526%0.262CS..EExtended strand (participates in β ladder)trans-136.1133.3176.4179.7-179.8-124.600109.8R25 K29 Q30 P281 Q282E23-R25 HydrophobicContact CG-CG 4.09Å; E23-R25 WeakPolarHBondContact OE2-CG 3.3Å; E23-R25 IonicContact OE2-NE 3.9Å; E23-K29 CarbonylContact C-O 3.59Å; E23-K29 WeakPolarHBondContact CA-O 3.44Å; E23-Q30 HydrophobicContact CB-CG 4.41Å; E23-Q30 HydrophobicContact CG-CG 4.3Å; E23-P281 HydrophobicContact CB-CB 4.31Å; E23-P281 HydrophobicContact CB-CG 4.04Å; E23-Q282 PolarHBondContact OE1-NE2 3.34Å
24N96.4Very high96.5Very high14 Ų1449.1 Ų49.18%0.07523%0.227CC..EExtended strand (participates in β ladder)trans-98.297.1164.2-172.1-43.4000108.4N26 R27 N28 K29 Y31 G73N24-N26 VanDerWaalsContact C-N 3.26Å; N24-N26 PolarHBondContact O-N 2.82Å; N24-N26 PolarHBondContact OD1-N 3.44Å; N24-R27 HydrophobicContact CB-CB 4.32Å; N24-R27 CarbonylContact O-C 3.6Å; N24-R27 PolarHBondContact O-N 2.91Å; N24-R27 VanDerWaalsContact O-N 3.15Å; N24-R27 PolarHBondContact OD1-N 2.76Å; N24-R27 VanDerWaalsContact OD1-N 3.07Å; N24-N28 PolarHBondContact O-N 3.41Å; N24-K29 PolarHBondContact N-O 3.4Å; N24-K29 PolarHBondContact O-N 3.48Å; N24-K29 VanDerWaalsContact O-N 3.15Å; N24-Y31 HydrophobicContact CB-CD2 4.38Å; N24-Y31 HydrophobicContact CB-CE2 3.7Å; N24-G73 WeakPolarHBondContact CB-O 3.44Å; N24-G73 PolarHBondContact ND2-O 2.94Å
25R92.1Very high96.5Very high200 Ų20044.1 Ų44.176%0.75520%0.204SC*.THydrogen-bonded Turntrans-61.5-34.7-177.3-67.2-177.7179.3170.93.3112.6E23 R27 N28E23-R25 HydrophobicContact CG-CG 4.09Å; E23-R25 WeakPolarHBondContact OE2-CG 3.3Å; E23-R25 IonicContact OE2-NE 3.9Å; R25-R27 VanDerWaalsContact C-N 3.26Å; R25-R27 PolarHBondContact O-N 2.89Å; R25-N28 PolarHBondContact O-N 3.27Å
26N93.2Very high96.6Very high156 Ų15643.7 Ų43.783%0.83420%0.199SC*.THydrogen-bonded Turntrans-67-28.8179.3-66.9-22.7000112.5N24N24-N26 VanDerWaalsContact C-N 3.26Å; N24-N26 PolarHBondContact O-N 2.82Å; N24-N26 PolarHBondContact OD1-N 3.44Å
27R92.9Very high96.5Very high150 Ų15045.9 Ų45.957%0.56621%0.211SC*.THydrogen-bonded Turntrans-101-5177.4-62.5-63.8-163.1175.53.3113.3N24 R25 K29 E91N24-R27 HydrophobicContact CB-CB 4.32Å; N24-R27 CarbonylContact O-C 3.6Å; N24-R27 PolarHBondContact O-N 2.91Å; N24-R27 VanDerWaalsContact O-N 3.15Å; N24-R27 PolarHBondContact OD1-N 2.76Å; N24-R27 VanDerWaalsContact OD1-N 3.07Å; R25-R27 VanDerWaalsContact C-N 3.26Å; R25-R27 PolarHBondContact O-N 2.89Å; R27-K29 HydrophobicContact CB-CB 4.32Å; R27-K29 HydrophobicContact CB-CD 4.26Å; R27-K29 HydrophobicContact CB-CG 4.05Å; R27-K29 PolarHBondContact O-N 2.95Å; R27-E91 IonicContact CZ-OE1 3.18Å; R27-E91 IonicContact NE-OE1 3.87Å; R27-E91 IonicContact NH2-OE1 3.85Å; R27-E91 PolarHBondContact NH2-OE1 3.43Å
28N91.8Very high96.4Very high137 Ų13744.4 Ų44.473%0.73321%0.208SC*.THydrogen-bonded Turntrans5044.5-170.2-167.139.9000112.2N24 R25N24-N28 PolarHBondContact O-N 3.41Å; R25-N28 PolarHBondContact O-N 3.27Å
29K93.8Very high96.3Very high74 Ų7446.8 Ų46.832%0.32222%0.22SC..EExtended strand (participates in β ladder)trans-117.3138.7-178.8-74.5-171173-157.70110.9E23 N24 R27 Y31 E45E23-K29 CarbonylContact C-O 3.59Å; E23-K29 WeakPolarHBondContact CA-O 3.44Å; N24-K29 PolarHBondContact N-O 3.4Å; N24-K29 PolarHBondContact O-N 3.48Å; N24-K29 VanDerWaalsContact O-N 3.15Å; R27-K29 HydrophobicContact CB-CB 4.32Å; R27-K29 HydrophobicContact CB-CD 4.26Å; R27-K29 HydrophobicContact CB-CG 4.05Å; R27-K29 PolarHBondContact O-N 2.95Å; K29-Y31 HydrophobicContact CB-CD2 4.44Å; K29-Y31 HydrophobicContact CB-CE2 3.72Å; K29-Y31 WeakPolarHBondContact CD-OH 3.35Å; K29-E45 WeakPolarHBondContact CD-OE1 3.36Å; K29-E45 WeakPolarHBondContact CE-OE1 3.39Å; K29-E45 IonicContact NZ-OE1 2.79Å; K29-E45 PolarHBondContact NZ-OE1 2.79Å
30Q96Very high96.1Very high18 Ų1847.5 Ų47.58%0.08423%0.228CC..EExtended strand (participates in β ladder)trans-107.4128.8170.2-70.4-170.9-5.600110G22 E23 E45 W46G22-Q30 WeakPolarHBondContact O-CA 3.24Å; E23-Q30 HydrophobicContact CB-CG 4.41Å; E23-Q30 HydrophobicContact CG-CG 4.3Å; Q30-E45 WeakPolarHBondContact O-CA 3.41Å; Q30-W46 HydrophobicContact CB-CB 4.16Å; Q30-W46 PolarHBondContact O-N 2.9Å; Q30-W46 VanDerWaalsContact OE1-CD1 3.24Å
31Y96.8Very high96Very high8 Ų846.8 Ų46.83%0.03122%0.223CC..EExtended strand (participates in β ladder)trans-112135.8-179.2-62.8-83.8000109.5W21 G22 N24 K29 W44 L54 L90W21-Y31 CarbonylContact C-O 3.53Å; W21-Y31 WeakPolarHBondContact CA-O 3.19Å; G22-Y31 PolarHBondContact N-O 2.99Å; G22-Y31 PolarHBondContact O-N 2.87Å; N24-Y31 HydrophobicContact CB-CD2 4.38Å; N24-Y31 HydrophobicContact CB-CE2 3.7Å; K29-Y31 HydrophobicContact CB-CD2 4.44Å; K29-Y31 HydrophobicContact CB-CE2 3.72Å; K29-Y31 WeakPolarHBondContact CD-OH 3.35Å; Y31-W44 CarbonylContact C-O 3.56Å; Y31-W44 WeakPolarHBondContact CA-O 3.15Å; Y31-L54 HydrophobicContact CD1-CD1 3.82Å; Y31-L54 HydrophobicContact CE1-CD1 3.58Å; Y31-L90 HydrophobicContact CD2-CD1 4.48Å; Y31-L90 HydrophobicContact CE1-CB 4.44Å; Y31-L90 HydrophobicContact CG-CD1 4.36Å
32I98.2Very high96.1Very high0 Ų046.4 Ų46.40%022%0.223CC..EExtended strand (participates in β ladder)trans-115.8135.2165.9-74.2158.7000106.8T20 W21 T34 A43 W44 W46 L51 I287 I297T20-I32 WeakPolarHBondContact O-CA 3.3Å; W21-I32 HydrophobicContact CB-CG1 4.23Å; W21-I32 HydrophobicContact CD2-CD1 3.83Å; W21-I32 HydrophobicContact CD2-CG1 3.69Å; W21-I32 HydrophobicContact CE3-CD1 4.08Å; W21-I32 HydrophobicContact CE3-CG1 4.25Å; W21-I32 HydrophobicContact CG-CD1 4.36Å; W21-I32 HydrophobicContact CG-CG1 3.68Å; W21-I32 HydrophobicContact CH2-CD1 4.12Å; W21-I32 HydrophobicContact CZ2-CD1 3.92Å; W21-I32 HydrophobicContact CZ3-CD1 4.21Å; I32-T34 HydrophobicContact CG2-CG2 4.05Å; I32-A43 WeakPolarHBondContact O-CA 3.45Å; I32-W44 HydrophobicContact CB-CB 4.19Å; I32-W44 PolarHBondContact N-O 2.85Å; I32-W44 PolarHBondContact O-N 3.07Å; I32-W46 HydrophobicContact CD1-CB 4.09Å; I32-L51 HydrophobicContact CD1-CD2 3.53Å; I32-I287 HydrophobicContact CB-CD1 4.32Å; I32-I287 HydrophobicContact CD1-CD1 4.04Å; I32-I287 HydrophobicContact CG1-CD1 4.11Å; I32-I287 HydrophobicContact CG2-CD1 3.27Å; I32-I297 HydrophobicContact CD1-CD1 3.95Å
33I98.5Very high96.1Very high0 Ų046 Ų460%022%0.218CC..EExtended strand (participates in β ladder)trans-117.1133.6173.3-58-68.1000107.7C19 T20 L41 I42 A43 F57 V67 I69 A76 L90C19-I33 CarbonylContact C-O 3.54Å; C19-I33 WeakPolarHBondContact CA-O 3.36Å; C19-I33 WeakPolarHBondContact CB-O 3.46Å; T20-I33 HydrophobicContact CG2-CB 3.87Å; T20-I33 HydrophobicContact CG2-CG1 4.37Å; T20-I33 PolarHBondContact N-O 3.34Å; T20-I33 PolarHBondContact O-N 2.89Å; I33-L41 HydrophobicContact CG2-CD1 3.36Å; I33-L41 HydrophobicContact CG2-CD2 4.34Å; I33-L41 HydrophobicContact CG2-CG 3.89Å; I33-I42 WeakPolarHBondContact CA-O 3.36Å; I33-A43 HydrophobicContact CD1-CB 3.45Å; I33-A43 VanDerWaalsContact CD1-CB 3.45Å; I33-F57 HydrophobicContact CD1-CE2 4.07Å; I33-V67 HydrophobicContact CG2-CB 4.02Å; I33-V67 HydrophobicContact CG2-CG1 4.09Å; I33-V67 HydrophobicContact CG2-CG2 4.26Å; I33-I69 HydrophobicContact CG1-CD1 3.81Å; I33-I69 HydrophobicContact CG1-CG1 3.91Å; I33-A76 HydrophobicContact CD1-CB 4.32Å; I33-A76 HydrophobicContact CG1-CB 4.17Å; I33-L90 HydrophobicContact CD1-CD2 3.73Å
34T98.7Very high96.2Very high0 Ų045.1 Ų45.10%021%0.213CC..EExtended strand (participates in β ladder)trans-124.8132.7176.3560000110.7H12 I16 C18 C19 I32 L41 I42 W44 V289 I295H12-T34 PolarHBondContact NE2-O 3.3Å; H12-T34 PolarHBondContact NE2-OG1 2.97Å; I16-T34 HydrophobicContact CG2-CG2 4.47Å; C18-T34 WeakPolarHBondContact O-CA 3.47Å; C19-T34 HydrophobicContact CB-CG2 4.03Å; I32-T34 HydrophobicContact CG2-CG2 4.05Å; T34-L41 CarbonylContact O-C 3.6Å; T34-L41 WeakPolarHBondContact O-CA 3.17Å; T34-I42 PolarHBondContact N-O 2.83Å; T34-I42 PolarHBondContact O-N 3.3Å; T34-W44 PolarHBondContact OG1-NE1 2.79Å; T34-V289 HydrophobicContact CG2-CG1 4.07Å; T34-I295 HydrophobicContact CG2-CD1 3.61Å; T34-I295 HydrophobicContact CG2-CG1 4.01Å
35G98.4Very high96.3Very high0 Ų045.7 Ų45.70%022%0.215CC..EExtended strand (participates in β ladder)trans-118.9139177.300000111.4I16 W17 C18I16-G35 WeakPolarHBondContact CG2-O 3.35Å; W17-G35 PolarHBondContact N-O 2.73Å; C18-G35 PolarHBondContact N-O 2.84Å; C18-G35 PolarHBondContact O-N 3.1Å
36S98.3Very high96.5Very high0 Ų037 Ų370%018%0.183CC..EExtended strand (participates in β ladder)trans-131.1162.5-174.5174.10000112.4H12 E14 G15 D38 N39 G40 V64H12-S36 VanDerWaalsContact CG-CB 3.45Å; H12-S36 WeakPolarHBondContact ND1-CB 3.36Å; E14-S36 PolarHBondContact O-OG 3.12Å; E14-S36 VanDerWaalsContact O-OG 3.07Å; G15-S36 WeakPolarHBondContact O-CA 3.31Å; G15-S36 WeakPolarHBondContact O-CB 3.45Å; G15-S36 PolarHBondContact O-OG 2.82Å; S36-D38 VanDerWaalsContact CB-OD1 3.26Å; S36-D38 WeakPolarHBondContact CB-OD1 3.49Å; S36-D38 PolarHBondContact O-N 3.5Å; S36-D38 PolarHBondContact OG-N 2.81Å; S36-D38 PolarHBondContact OG-OD1 3.11Å; S36-N39 PolarHBondContact O-N 2.76Å; S36-G40 PolarHBondContact N-O 2.55Å; S36-G40 VanDerWaalsContact N-O 3.12Å; S36-V64 PolarHBondContact O-N 2.79Å
37L96.4Very high96.5Very high46 Ų4632.3 Ų32.324%0.24116%0.159CC..THydrogen-bonded Turntrans-64.6-13.4169.8-64.5-176.6000113.6E14 G15 W17 N39E14-L37 HydrophobicContact CB-CB 4.23Å; E14-L37 WeakPolarHBondContact OE2-CB 3.19Å; G15-L37 PolarHBondContact O-N 2.66Å; W17-L37 HydrophobicContact CD2-CD1 4.44Å; W17-L37 HydrophobicContact CD2-CD2 3.83Å; W17-L37 HydrophobicContact CD2-CG 4.16Å; W17-L37 HydrophobicContact CE3-CD2 4.07Å; W17-L37 HydrophobicContact CG-CD2 4.33Å; W17-L37 HydrophobicContact CG-CG 4.28Å; W17-L37 HydrophobicContact CH2-CD2 4.29Å; W17-L37 HydrophobicContact CZ2-CD1 3.87Å; W17-L37 HydrophobicContact CZ2-CD2 4.07Å; W17-L37 HydrophobicContact CZ2-CG 4.39Å; W17-L37 HydrophobicContact CZ3-CD2 4.29Å; L37-N39 PolarHBondContact O-N 3.48Å; L37-N39 PolarHBondContact O-OD1 3.37Å
38D96.9Very high96.5Very high41 Ų4132.1 Ų32.122%0.21917%0.17CC..THydrogen-bonded Turntrans-73.813.317374.3-1000114.6H12 K13 E14 S36 G40H12-D38 WeakPolarHBondContact CB-OD2 3.11Å; H12-D38 IonicContact CG-OD2 3.51Å; H12-D38 IonicContact ND1-OD1 3.83Å; H12-D38 PolarHBondContact ND1-OD1 2.71Å; H12-D38 IonicContact ND1-OD2 2.99Å; K13-D38 HydrophobicContact CB-CB 3.97Å; K13-D38 WeakPolarHBondContact CB-OD2 3.37Å; K13-D38 PolarHBondContact N-OD2 2.82Å; E14-D38 HydrophobicContact CB-CB 4.02Å; E14-D38 HydrophobicContact CG-CB 4.05Å; S36-D38 VanDerWaalsContact CB-OD1 3.26Å; S36-D38 WeakPolarHBondContact CB-OD1 3.49Å; S36-D38 PolarHBondContact O-N 3.5Å; S36-D38 PolarHBondContact OG-N 2.81Å; S36-D38 PolarHBondContact OG-OD1 3.11Å; D38-G40 PolarHBondContact O-N 3.05Å; D38-G40 VanDerWaalsContact O-N 3.14Å; D38-G40 VanDerWaalsContact OD1-CA 3.23Å; D38-G40 WeakPolarHBondContact OD1-CA 3.47Å; D38-G40 PolarHBondContact OD1-N 2.68Å
39N96.7Very high96.5Very high60 Ų6027.9 Ų27.932%0.32115%0.151SC..SBendtrans66.3-3-172.6-46.8-18.1000114.2S36 L37 R61 L62 G63S36-N39 PolarHBondContact O-N 2.76Å; L37-N39 PolarHBondContact O-N 3.48Å; L37-N39 PolarHBondContact O-OD1 3.37Å; N39-R61 PolarHBondContact ND2-O 3.38Å; N39-R61 VanDerWaalsContact ND2-O 3.12Å; N39-L62 WeakPolarHBondContact OD1-CA 3.44Å; N39-L62 PolarHBondContact OD1-O 3.17Å; N39-G63 PolarHBondContact OD1-N 2.86Å
40G94.3Very high96.6Very high18 Ų1830 Ų3019%0.18616%0.162CC..  trans-85.1145.8-174.400000112.8H12 S36 D38H12-G40 PolarHBondContact CE1-O 2.82Å; S36-G40 PolarHBondContact N-O 2.55Å; S36-G40 VanDerWaalsContact N-O 3.12Å; D38-G40 PolarHBondContact O-N 3.05Å; D38-G40 VanDerWaalsContact O-N 3.14Å; D38-G40 VanDerWaalsContact OD1-CA 3.23Å; D38-G40 WeakPolarHBondContact OD1-CA 3.47Å; D38-G40 PolarHBondContact OD1-N 2.68Å
41L96.9Very high96.6Very high2 Ų229.9 Ų29.91%0.0116%0.162CC..EExtended strand (participates in β ladder)trans-127.3128.1170.2-179.380.4000108I33 T34 F57 V64 V67 W88I33-L41 HydrophobicContact CG2-CD1 3.36Å; I33-L41 HydrophobicContact CG2-CD2 4.34Å; I33-L41 HydrophobicContact CG2-CG 3.89Å; T34-L41 CarbonylContact O-C 3.6Å; T34-L41 WeakPolarHBondContact O-CA 3.17Å; L41-F57 HydrophobicContact CB-CB 4.11Å; L41-F57 HydrophobicContact CB-CD2 4.13Å; L41-F57 HydrophobicContact CD2-CB 4.13Å; L41-F57 HydrophobicContact CD2-CD2 3.46Å; L41-F57 VanDerWaalsContact CD2-CD2 3.46Å; L41-F57 HydrophobicContact CD2-CE2 4.07Å; L41-F57 HydrophobicContact CD2-CG 4.06Å; L41-F57 HydrophobicContact CG-CB 4.46Å; L41-F57 HydrophobicContact CG-CD2 3.67Å; L41-F57 HydrophobicContact CG-CE2 4.37Å; L41-F57 HydrophobicContact CG-CG 4.49Å; L41-F57 PolarHBondContact O-N 2.85Å; L41-V64 HydrophobicContact CD1-CG1 4.34Å; L41-V67 HydrophobicContact CD1-CB 4.35Å; L41-V67 HydrophobicContact CD1-CG1 3.23Å; L41-W88 HydrophobicContact CD2-CD2 4.43Å; L41-W88 HydrophobicContact CD2-CG 4.31Å; L41-W88 HydrophobicContact CD2-CZ2 4.41Å
42I98.2Very high96.6Very high9 Ų935.2 Ų35.25%0.04619%0.185CC..EExtended strand (participates in β ladder)trans-122.1131.1-178.2-54.8177.3000110.1A11 I33 T34 W44 Y55 Q56A11-I42 WeakPolarHBondContact O-CD1 2.93Å; I33-I42 WeakPolarHBondContact CA-O 3.36Å; T34-I42 PolarHBondContact N-O 2.83Å; T34-I42 PolarHBondContact O-N 3.3Å; I42-W44 HydrophobicContact CB-CZ2 4.02Å; I42-W44 HydrophobicContact CD1-CZ2 3.93Å; I42-W44 HydrophobicContact CG2-CD2 3.96Å; I42-W44 HydrophobicContact CG2-CG 4.4Å; I42-W44 HydrophobicContact CG2-CH2 4.21Å; I42-W44 HydrophobicContact CG2-CZ2 3.51Å; I42-Y55 WeakPolarHBondContact CA-O 3.49Å; I42-Y55 WeakPolarHBondContact CG2-O 3.15Å; I42-Q56 HydrophobicContact CD1-CG 4.46Å; I42-Q56 HydrophobicContact CG1-CG 4.19Å; I42-Q56 HydrophobicContact CG2-CG 4.44Å
43A98.3Very high96.5Very high0 Ų037.8 Ų37.80%020%0.203CC..EExtended strand (participates in β ladder)trans-94.1129.5167.500000110.8I32 I33 L54 Y55 F57I32-A43 WeakPolarHBondContact O-CA 3.45Å; I33-A43 HydrophobicContact CD1-CB 3.45Å; I33-A43 VanDerWaalsContact CD1-CB 3.45Å; A43-L54 HydrophobicContact CB-CB 4.38Å; A43-L54 PolarHBondContact O-N 2.81Å; A43-Y55 HydrophobicContact CB-CD2 3.97Å; A43-Y55 PolarHBondContact N-O 2.87Å; A43-Y55 PolarHBondContact O-N 2.92Å; A43-F57 HydrophobicContact CB-CE2 3.65Å; A43-F57 HydrophobicContact CB-CZ 3.96Å
44W98.2Very high96.4Very high14 Ų1439.8 Ų39.85%0.05321%0.213CC..EExtended strand (participates in β ladder)trans-117.8139.9176.2-46.181.9000109.6Q8 A11 Y31 I32 T34 I42 L51 K52 C53 I295Q8-W44 HydrophobicContact CG-CH2 3.99Å; Q8-W44 HydrophobicContact CG-CZ3 4.08Å; A11-W44 HydrophobicContact CB-CH2 4.14Å; A11-W44 HydrophobicContact CB-CZ2 3.85Å; Y31-W44 CarbonylContact C-O 3.56Å; Y31-W44 WeakPolarHBondContact CA-O 3.15Å; I32-W44 HydrophobicContact CB-CB 4.19Å; I32-W44 PolarHBondContact N-O 2.85Å; I32-W44 PolarHBondContact O-N 3.07Å; T34-W44 PolarHBondContact OG1-NE1 2.79Å; I42-W44 HydrophobicContact CB-CZ2 4.02Å; I42-W44 HydrophobicContact CD1-CZ2 3.93Å; I42-W44 HydrophobicContact CG2-CD2 3.96Å; I42-W44 HydrophobicContact CG2-CG 4.4Å; I42-W44 HydrophobicContact CG2-CH2 4.21Å; I42-W44 HydrophobicContact CG2-CZ2 3.51Å; W44-L51 HydrophobicContact CB-CD2 3.88Å; W44-L51 HydrophobicContact CE3-CB 4.04Å; W44-L51 HydrophobicContact CG-CD2 4.39Å; W44-K52 CarbonylContact C-O 3.55Å; W44-K52 VanDerWaalsContact CA-O 3.31Å; W44-K52 WeakPolarHBondContact CA-O 3.48Å; W44-C53 HydrophobicContact CE3-CB 4.01Å; W44-C53 HydrophobicContact CZ3-CB 3.9Å; W44-I295 HydrophobicContact CD2-CD1 4.15Å; W44-I295 VanDerWaalsContact CE2-CD1 3.44Å; W44-I295 HydrophobicContact CH2-CD1 4.41Å; W44-I295 HydrophobicContact CZ2-CD1 3.61Å
45E97Very high96.3Very high26 Ų2643.1 Ų43.112%0.12123%0.226CC..EExtended strand (participates in β ladder)trans-89.7124.9163.6-171.4169.1-131.200108.1K29 Q30 T47 K52 L54K29-E45 WeakPolarHBondContact CD-OE1 3.36Å; K29-E45 WeakPolarHBondContact CE-OE1 3.39Å; K29-E45 IonicContact NZ-OE1 2.79Å; K29-E45 PolarHBondContact NZ-OE1 2.79Å; Q30-E45 WeakPolarHBondContact O-CA 3.41Å; E45-T47 HydrophobicContact CG-CG2 4.22Å; E45-K52 HydrophobicContact CB-CB 4.39Å; E45-K52 PolarHBondContact N-O 2.84Å; E45-K52 PolarHBondContact O-N 2.61Å; E45-L54 HydrophobicContact CB-CD1 3.84Å; E45-L54 HydrophobicContact CB-CD2 3.91Å; E45-L54 HydrophobicContact CB-CG 3.8Å
46W96.8Very high96.2Very high19 Ų1949.7 Ų49.77%0.07226%0.257CS..EExtended strand (participates in β ladder)trans-92.1111.2168.5179-104.3000109.6K5 C6 W21 Q30 I32 S49 Q50 L51 I297K5-W46 HydrophobicContact CD-CH2 4.33Å; K5-W46 HydrophobicContact CD-CZ2 4.02Å; K5-W46 HydrophobicContact CG-CH2 4.35Å; C6-W46 HydrophobicContact CB-CH2 3.78Å; C6-W46 HydrophobicContact CB-CZ3 3.73Å; W21-W46 HydrophobicContact CH2-CD2 4.28Å; W21-W46 HydrophobicContact CH2-CG 4.25Å; W21-W46 HydrophobicContact CZ2-CB 4Å; W21-W46 AromaticContact CZ2-CD1 3.49Å; W21-W46 VanDerWaalsContact CZ2-CD1 3.49Å; W21-W46 HydrophobicContact CZ2-CD2 4.08Å; W21-W46 AromaticContact CZ2-CG 3.58Å; W21-W46 HydrophobicContact CZ2-CG 3.58Å; W21-W46 AromaticContact CZ2-NE1 3.77Å; Q30-W46 HydrophobicContact CB-CB 4.16Å; Q30-W46 PolarHBondContact O-N 2.9Å; Q30-W46 VanDerWaalsContact OE1-CD1 3.24Å; I32-W46 HydrophobicContact CD1-CB 4.09Å; W46-S49 WeakPolarHBondContact CH2-O 3.41Å; W46-S49 VanDerWaalsContact CZ3-C 3.48Å; W46-Q50 VanDerWaalsContact CE3-C 3.47Å; W46-Q50 VanDerWaalsContact CE3-O 3.28Å; W46-L51 HydrophobicContact CE3-CD2 3.77Å; W46-L51 HydrophobicContact CE3-CG 3.88Å; W46-L51 HydrophobicContact CZ3-CD2 4.43Å; W46-L51 HydrophobicContact CZ3-CG 4.09Å; W46-I297 HydrophobicContact CE3-CG1 4.22Å; W46-I297 HydrophobicContact CH2-CB 3.85Å; W46-I297 HydrophobicContact CH2-CG1 4Å; W46-I297 HydrophobicContact CH2-CG2 3.6Å; W46-I297 HydrophobicContact CZ2-CB 4.45Å; W46-I297 HydrophobicContact CZ2-CG2 3.7Å; W46-I297 HydrophobicContact CZ3-CB 4.11Å; W46-I297 HydrophobicContact CZ3-CG1 3.73Å; W46-I297 HydrophobicContact CZ3-CG2 4.18Å
47T94.2Very high96.1Very high56 Ų5650 Ų5034%0.34426%0.259SS..EExtended strand (participates in β ladder)trans-149.2143179.7-175.30000110.3E45 S49 Q50E45-T47 HydrophobicContact CG-CG2 4.22Å; T47-S49 PolarHBondContact O-N 2.86Å; T47-S49 VanDerWaalsContact O-N 3.1Å; T47-Q50 PolarHBondContact N-O 3.43Å; T47-Q50 VanDerWaalsContact N-O 3.11Å; T47-Q50 PolarHBondContact O-N 2.84Å; T47-Q50 VanDerWaalsContact O-O 3.12Å
48N91.5Very high95.9Very high147 Ų14756.1 Ų56.179%0.78629%0.286SS*.THydrogen-bonded Turntrans50.438.1179-59.9-37.8000114.1Q50N48-Q50 PolarHBondContact O-N 2.94Å
49S92.5Very high95.8Very high48 Ų4856.1 Ų56.134%0.33630%0.295SS..THydrogen-bonded Turntrans63.623.9-178.5-47.90000114.9K5 W46 T47K5-S49 WeakPolarHBondContact CE-OG 3.23Å; W46-S49 WeakPolarHBondContact CH2-O 3.41Å; W46-S49 VanDerWaalsContact CZ3-C 3.48Å; T47-S49 PolarHBondContact O-N 2.86Å; T47-S49 VanDerWaalsContact O-N 3.1Å
50Q94.9Very high95.8Very high117 Ų11754 Ų5455%0.54728%0.283SS..EExtended strand (participates in β ladder)trans-131.3149.8179.5-63.3-63.6-45.700110.5W46 T47 N48W46-Q50 VanDerWaalsContact CE3-C 3.47Å; W46-Q50 VanDerWaalsContact CE3-O 3.28Å; T47-Q50 PolarHBondContact N-O 3.43Å; T47-Q50 VanDerWaalsContact N-O 3.11Å; T47-Q50 PolarHBondContact O-N 2.84Å; T47-Q50 VanDerWaalsContact O-O 3.12Å; N48-Q50 PolarHBondContact O-N 2.94Å
51L96.8Very high95.9Very high16 Ų1660.8 Ų60.88%0.08430%0.303CS..EExtended strand (participates in β ladder)trans-91127.2168.9-70.8168.7000109.1Q8 I32 W44 W46 I295 I297Q8-L51 HydrophobicContact CB-CD1 3.94Å; I32-L51 HydrophobicContact CD1-CD2 3.53Å; W44-L51 HydrophobicContact CB-CD2 3.88Å; W44-L51 HydrophobicContact CE3-CB 4.04Å; W44-L51 HydrophobicContact CG-CD2 4.39Å; W46-L51 HydrophobicContact CE3-CD2 3.77Å; W46-L51 HydrophobicContact CE3-CG 3.88Å; W46-L51 HydrophobicContact CZ3-CD2 4.43Å; W46-L51 HydrophobicContact CZ3-CG 4.09Å; L51-I295 HydrophobicContact CD1-CB 4.05Å; L51-I295 HydrophobicContact CD1-CD1 4.35Å; L51-I295 HydrophobicContact CD1-CG2 3.74Å; L51-I297 HydrophobicContact CD1-CG1 4.28Å
52K96.6Very high95.9Very high120 Ų12064.8 Ų64.852%0.52233%0.325SS..EExtended strand (participates in β ladder)trans-117.7118172.4179.2-174.4172.4-167.40109.1W44 E45 L54W44-K52 CarbonylContact C-O 3.55Å; W44-K52 VanDerWaalsContact CA-O 3.31Å; W44-K52 WeakPolarHBondContact CA-O 3.48Å; E45-K52 HydrophobicContact CB-CB 4.39Å; E45-K52 PolarHBondContact N-O 2.84Å; E45-K52 PolarHBondContact O-N 2.61Å; K52-L54 PolarHBondContact O-N 2.83Å
53C97Very high95.9Very high55 Ų5564.6 Ų64.637%0.37232%0.324SS..EExtended strand (participates in β ladder)trans-59.9124.1172.9-177.70000109.7W44W44-C53 HydrophobicContact CE3-CB 4.01Å; W44-C53 HydrophobicContact CZ3-CB 3.9Å
54L96.3Very high95.9Very high42 Ų4264.6 Ų64.622%0.2232%0.324CS..EExtended strand (participates in β ladder)trans-97.1-52.7174.2-68-179000110.7Y31 A43 E45 K52Y31-L54 HydrophobicContact CD1-CD1 3.82Å; Y31-L54 HydrophobicContact CE1-CD1 3.58Å; A43-L54 HydrophobicContact CB-CB 4.38Å; A43-L54 PolarHBondContact O-N 2.81Å; E45-L54 HydrophobicContact CB-CD1 3.84Å; E45-L54 HydrophobicContact CB-CD2 3.91Å; E45-L54 HydrophobicContact CB-CG 3.8Å; K52-L54 PolarHBondContact O-N 2.83Å
55Y96.4Very high95.8Very high69 Ų6964.6 Ų64.627%0.27133%0.325SS..EExtended strand (participates in β ladder)trans-141.1141.2-174.2-49.9-64.8000110.1I42 A43 F57 E91I42-Y55 WeakPolarHBondContact CA-O 3.49Å; I42-Y55 WeakPolarHBondContact CG2-O 3.15Å; A43-Y55 HydrophobicContact CB-CD2 3.97Å; A43-Y55 PolarHBondContact N-O 2.87Å; A43-Y55 PolarHBondContact O-N 2.92Å; Y55-F57 HydrophobicContact CD2-CE1 4.41Å; Y55-F57 HydrophobicContact CD2-CZ 4.17Å; Y55-F57 HydrophobicContact CG-CE1 4.41Å; Y55-F57 HydrophobicContact CG-CZ 4.48Å; Y55-E91 PolarHBondContact OH-O 2.9Å
56Q96.7Very high95.9Very high139 Ų13964.1 Ų64.165%0.6533%0.325SS*.EExtended strand (participates in β ladder)trans-107110.9160.7-62.4-176.3-6.900105.7I42I42-Q56 HydrophobicContact CD1-CG 4.46Å; I42-Q56 HydrophobicContact CG1-CG 4.19Å; I42-Q56 HydrophobicContact CG2-CG 4.44Å
57F95.1Very high95.9Very high7 Ų763.6 Ų63.63%0.03132%0.324CS..EExtended strand (participates in β ladder)trans-82.7131.1-179.6-56.9-74000109.3I33 L41 A43 Y55 W88 L90 G93I33-F57 HydrophobicContact CD1-CE2 4.07Å; L41-F57 HydrophobicContact CB-CB 4.11Å; L41-F57 HydrophobicContact CB-CD2 4.13Å; L41-F57 HydrophobicContact CD2-CB 4.13Å; L41-F57 HydrophobicContact CD2-CD2 3.46Å; L41-F57 VanDerWaalsContact CD2-CD2 3.46Å; L41-F57 HydrophobicContact CD2-CE2 4.07Å; L41-F57 HydrophobicContact CD2-CG 4.06Å; L41-F57 HydrophobicContact CG-CB 4.46Å; L41-F57 HydrophobicContact CG-CD2 3.67Å; L41-F57 HydrophobicContact CG-CE2 4.37Å; L41-F57 HydrophobicContact CG-CG 4.49Å; L41-F57 PolarHBondContact O-N 2.85Å; A43-F57 HydrophobicContact CB-CE2 3.65Å; A43-F57 HydrophobicContact CB-CZ 3.96Å; Y55-F57 HydrophobicContact CD2-CE1 4.41Å; Y55-F57 HydrophobicContact CD2-CZ 4.17Å; Y55-F57 HydrophobicContact CG-CE1 4.41Å; Y55-F57 HydrophobicContact CG-CZ 4.48Å; F57-W88 HydrophobicContact CB-CD2 4.09Å; F57-W88 HydrophobicContact CB-CE3 3.86Å; F57-W88 HydrophobicContact CB-CH2 3.77Å; F57-W88 HydrophobicContact CB-CZ2 3.98Å; F57-W88 HydrophobicContact CB-CZ3 3.71Å; F57-W88 HydrophobicContact CD1-CB 4.25Å; F57-W88 AromaticContact CD1-CD2 3.73Å; F57-W88 HydrophobicContact CD1-CD2 3.73Å; F57-W88 AromaticContact CD1-CE3 3.32Å; F57-W88 HydrophobicContact CD1-CE3 3.32Å; F57-W88 HydrophobicContact CD1-CG 4.15Å; F57-W88 AromaticContact CD1-CZ3 3.9Å; F57-W88 HydrophobicContact CD1-CZ3 3.9Å; F57-W88 HydrophobicContact CE1-CB 3.81Å; F57-W88 HydrophobicContact CE1-CD2 4.22Å; F57-W88 HydrophobicContact CE1-CE3 4.01Å; F57-W88 HydrophobicContact CE1-CG 4.18Å; F57-W88 AromaticContact CG-CD2 3.92Å; F57-W88 HydrophobicContact CG-CD2 3.92Å; F57-W88 AromaticContact CG-CE3 3.81Å; F57-W88 HydrophobicContact CG-CE3 3.81Å; F57-W88 HydrophobicContact CG-CG 4.37Å; F57-W88 HydrophobicContact CG-CZ3 4.17Å; F57-W88 HydrophobicContact CZ-CB 4.01Å; F57-W88 HydrophobicContact CZ-CG 4.44Å; F57-L90 HydrophobicContact CZ-CD2 4.27Å; F57-G93 WeakPolarHBondContact CE1-O 3.44Å
58E92.1Very high96.1Very high173 Ų17362.7 Ų62.781%0.80832%0.317SS*.  trans-115.8130.5174.1-64.4-174.6173.400108.6
59G94.6Very high96.5Very high41 Ų4156.4 Ų56.442%0.42328%0.283SS..  trans175-42.2177.900000113.8
60H97.3Very high96.7Very high15 Ų1554.5 Ų54.57%0.06927%0.269CS..  trans-66.6145.1176.4-77.8-57.5000112.1S78 S80 D82H60-S78 PolarHBondContact CD2-OG 2.99Å; H60-S78 WeakPolarHBondContact NE2-CB 3.1Å; H60-S78 PolarHBondContact NE2-O 2.94Å; H60-S78 PolarHBondContact NE2-OG 2.9Å; H60-S80 WeakPolarHBondContact CE1-CB 3.26Å; H60-S80 WeakPolarHBondContact ND1-CB 3.3Å; H60-D82 VanDerWaalsContact CA-OD2 3.3Å; H60-D82 WeakPolarHBondContact CA-OD2 3.46Å; H60-D82 IonicContact CE1-OD1 2.97Å; H60-D82 IonicContact CG-OD2 3.17Å; H60-D82 IonicContact ND1-OD1 3.83Å; H60-D82 PolarHBondContact ND1-OD1 2.92Å; H60-D82 IonicContact ND1-OD2 2.96Å; H60-D82 PolarHBondContact ND1-OD2 3.33Å
61R96.4Very high96.8Very high161 Ų16152.5 Ų52.561%0.60827%0.268SS*.SBendtrans-99.1-16-179.4-65.5-179.6-69.7-134.4-5113.1N39 D82N39-R61 PolarHBondContact ND2-O 3.38Å; N39-R61 VanDerWaalsContact ND2-O 3.12Å; R61-D82 HydrophobicContact CB-CB 4.2Å; R61-D82 PolarHBondContact N-OD2 3.23Å
62L97.4Very high96.8Very high87 Ų8755 Ų5546%0.45528%0.284SS..SBendtrans-137.4173.4177.1-63.1175.5000109.9N39 S80 L81 D82N39-L62 WeakPolarHBondContact OD1-CA 3.44Å; N39-L62 PolarHBondContact OD1-O 3.17Å; L62-S80 VanDerWaalsContact C-OG 3.24Å; L62-S80 PolarHBondContact O-OG 3.46Å; L62-L81 HydrophobicContact CB-CB 3.74Å; L62-L81 HydrophobicContact CD1-CB 4.12Å; L62-D82 HydrophobicContact CB-CB 4.16Å; L62-D82 HydrophobicContact CD1-CB 4.33Å; L62-D82 HydrophobicContact CG-CB 4.26Å
63G96.9Very high96.8Very high4 Ų449.4 Ų49.44%0.04126%0.26CS..  trans-53.3140.1-175.100000114.2N39 S80 L81N39-G63 PolarHBondContact OD1-N 2.86Å; G63-S80 VanDerWaalsContact O-CA 3.32Å; G63-S80 WeakPolarHBondContact O-CA 3.23Å; G63-S80 WeakPolarHBondContact O-CB 3.43Å; G63-S80 PolarHBondContact O-OG 2.74Å; G63-L81 PolarHBondContact O-N 2.8Å
64V98.1Very high96.8Very high0 Ų049.3 Ų49.30%026%0.258CS..EExtended strand (participates in β ladder)trans-78.6126.7177.7-176.80000109.6S36 L41 V67 S79S36-V64 PolarHBondContact O-N 2.79Å; L41-V64 HydrophobicContact CD1-CG1 4.34Å; V64-V67 HydrophobicContact CG1-CG1 3.77Å; V64-S79 WeakPolarHBondContact CG1-O 3.39Å
65I97.1Very high96.9Very high14 Ų1449 Ų497%0.07226%0.257CS..EExtended strand (participates in β ladder)trans-95-47.8-174.7-58.3166.3000110.9C18 S79 S80 L81 W107C18-I65 WeakPolarHBondContact CB-O 3.22Å; I65-S79 PolarHBondContact N-O 3.43Å; I65-S80 VanDerWaalsContact CD1-C 3.46Å; I65-L81 HydrophobicContact CD1-CB 4.47Å; I65-L81 HydrophobicContact CD1-CD2 3.76Å; I65-L81 HydrophobicContact CD1-CG 3.87Å; I65-L81 HydrophobicContact CG1-CD2 4.14Å; I65-L81 HydrophobicContact CG1-CG 3.9Å; I65-W107 HydrophobicContact CD1-CD2 4.12Å; I65-W107 HydrophobicContact CD1-CE3 3.63Å; I65-W107 HydrophobicContact CD1-CH2 4.48Å; I65-W107 HydrophobicContact CD1-CZ3 3.84Å; I65-W107 HydrophobicContact CG2-CD2 3.88Å; I65-W107 HydrophobicContact CG2-CE3 4.42Å; I65-W107 HydrophobicContact CG2-CG 4.11Å; I65-W107 HydrophobicContact CG2-CZ2 4.14Å; I65-W107 WeakPolarHBondContact CG2-O 3.31Å
66S98.1Very high97Very high16 Ų1645.8 Ų45.811%0.11224%0.244CC..EExtended strand (participates in β ladder)trans-147144.6-173.7179.40000110.9S78 S79 I109S66-S78 CarbonylContact O-C 3.51Å; S66-S78 WeakPolarHBondContact O-CA 3.41Å; S66-S79 WeakPolarHBondContact CB-OG 3.37Å; S66-S79 PolarHBondContact N-OG 2.83Å; S66-S79 PolarHBondContact O-N 2.76Å; S66-S79 PolarHBondContact O-OG 3.48Å; S66-S79 VanDerWaalsContact O-OG 3.04Å; S66-I109 WeakPolarHBondContact O-CD1 3.22Å; S66-I109 WeakPolarHBondContact OG-CG1 3.48Å; S66-I109 PolarHBondContact OG-N 2.93Å
67V98.5Very high97Very high9 Ų939.1 Ų39.16%0.05521%0.213CC..EExtended strand (participates in β ladder)trans-132.8145.3-179.3-640000109.3C18 T20 I33 L41 V64 A77C18-V67 HydrophobicContact CB-CG2 4.01Å; T20-V67 HydrophobicContact CG2-CB 4.37Å; T20-V67 HydrophobicContact CG2-CG2 3.91Å; I33-V67 HydrophobicContact CG2-CB 4.02Å; I33-V67 HydrophobicContact CG2-CG1 4.09Å; I33-V67 HydrophobicContact CG2-CG2 4.26Å; L41-V67 HydrophobicContact CD1-CB 4.35Å; L41-V67 HydrophobicContact CD1-CG1 3.23Å; V64-V67 HydrophobicContact CG1-CG1 3.77Å; V67-A77 VanDerWaalsContact CA-O 3.28Å; V67-A77 WeakPolarHBondContact CA-O 3.47Å
68D98.5Very high97.2Very high36 Ų3638.8 Ų38.819%0.19321%0.211CC..EExtended strand (participates in β ladder)trans-146.9158172.7-16117.1000111.7A76 A77 I109 A110 F111D68-A76 CarbonylContact O-C 3.57Å; D68-A76 VanDerWaalsContact O-CA 3.28Å; D68-A76 WeakPolarHBondContact O-CA 3.35Å; D68-A77 PolarHBondContact N-O 3.45Å; D68-A77 PolarHBondContact O-N 3.4Å; D68-I109 HydrophobicContact CB-CD1 4.49Å; D68-A110 WeakPolarHBondContact OD2-CA 3.49Å; D68-F111 HydrophobicContact CB-CD2 3.95Å; D68-F111 HydrophobicContact CB-CE2 4.45Å; D68-F111 PolarHBondContact OD2-N 3.42Å
69I98.4Very high97.5Very high15 Ų1530.6 Ų30.68%0.07717%0.173CC..EExtended strand (participates in β ladder)trans-118.3134.7175.8-65.6162.7000108.1T20 I33 L75 A76 L90T20-I69 HydrophobicContact CG2-CB 4.46Å; T20-I69 HydrophobicContact CG2-CD1 3.75Å; T20-I69 HydrophobicContact CG2-CG1 3.66Å; I33-I69 HydrophobicContact CG1-CD1 3.81Å; I33-I69 HydrophobicContact CG1-CG1 3.91Å; I69-L75 WeakPolarHBondContact CA-O 3.47Å; I69-A76 HydrophobicContact CG1-CB 4.36Å; I69-L90 HydrophobicContact CG1-CD1 4.33Å; I69-L90 HydrophobicContact CG2-CD1 3.99Å
70N97.9Very high97.6Very high8 Ų828.6 Ų28.64%0.04315%0.153CC..  trans-68.2161.9179.388.9-47.4000111.8T72 G73 T74 L75 F111 S115N70-T72 PolarHBondContact ND2-OG1 2.94Å; N70-T72 PolarHBondContact O-N 2.77Å; N70-T72 PolarHBondContact OD1-OG1 2.93Å; N70-G73 PolarHBondContact O-N 2.89Å; N70-G73 PolarHBondContact OD1-N 3.12Å; N70-T74 PolarHBondContact ND2-OG1 3.21Å; N70-T74 PolarHBondContact OD1-N 3.15Å; N70-T74 PolarHBondContact OD1-OG1 2.7Å; N70-L75 HydrophobicContact CB-CB 4.27Å; N70-L75 PolarHBondContact N-O 2.85Å; N70-L75 PolarHBondContact OD1-N 3.26Å; N70-L75 PolarHBondContact OD1-O 3.29Å; N70-F111 HydrophobicContact CB-CD1 3.97Å; N70-F111 HydrophobicContact CB-CD2 3.99Å; N70-F111 HydrophobicContact CB-CE1 4.05Å; N70-F111 HydrophobicContact CB-CE2 4.06Å; N70-F111 HydrophobicContact CB-CG 3.93Å; N70-F111 HydrophobicContact CB-CZ 4.09Å; N70-S115 WeakPolarHBondContact CB-OG 3.28Å; N70-S115 PolarHBondContact ND2-OG 2.85Å; N70-S115 VanDerWaalsContact ND2-OG 3.15Å
71S96.3Very high97.6Very high76 Ų7631.6 Ų31.653%0.53117%0.169SC..THydrogen-bonded Turntrans-61.6-20.4-170.357.50000115.3P113 S115S71-P113 VanDerWaalsContact CB-O 3.23Å; S71-P113 WeakPolarHBondContact CB-O 3.31Å; S71-P113 PolarHBondContact OG-O 2.87Å; S71-S115 PolarHBondContact N-OG 3.44Å; S71-S115 VanDerWaalsContact N-OG 3.12Å; S71-S115 PolarHBondContact OG-OG 3.01Å
72T96.2Very high97.6Very high69 Ų6924.9 Ų24.942%0.42315%0.145SC..THydrogen-bonded Turntrans-91.2-7.7177.156.70000114.2N70 T74N70-T72 PolarHBondContact ND2-OG1 2.94Å; N70-T72 PolarHBondContact O-N 2.77Å; N70-T72 PolarHBondContact OD1-OG1 2.93Å; T72-T74 VanDerWaalsContact C-N 3.33Å; T72-T74 PolarHBondContact O-N 3.43Å; T72-T74 PolarHBondContact OG1-OG1 3.43Å
73G96.9Very high97.6Very high1 Ų121.7 Ų21.71%0.0113%0.13CC..SBendtrans65.634.5-176.600000113.2N24 N70N24-G73 WeakPolarHBondContact CB-O 3.44Å; N24-G73 PolarHBondContact ND2-O 2.94Å; N70-G73 PolarHBondContact O-N 2.89Å; N70-G73 PolarHBondContact OD1-N 3.12Å
74T97.1Very high97.6Very high54 Ų5422.4 Ų22.433%0.33113%0.132SC..SBendtrans-113.3-26.1-179.153.90000112.7N70 T72 L90N70-T74 PolarHBondContact ND2-OG1 3.21Å; N70-T74 PolarHBondContact OD1-N 3.15Å; N70-T74 PolarHBondContact OD1-OG1 2.7Å; T72-T74 VanDerWaalsContact C-N 3.33Å; T72-T74 PolarHBondContact O-N 3.43Å; T72-T74 PolarHBondContact OG1-OG1 3.43Å; T74-L90 PolarHBondContact O-N 2.9Å
75L97.8Very high97.6Very high36 Ų3622.6 Ų22.619%0.18813%0.133CC..EExtended strand (participates in β ladder)trans-125.3139.5179.4-70.6166.5000110I69 N70 W88 T96 F111 V132I69-L75 WeakPolarHBondContact CA-O 3.47Å; N70-L75 HydrophobicContact CB-CB 4.27Å; N70-L75 PolarHBondContact N-O 2.85Å; N70-L75 PolarHBondContact OD1-N 3.26Å; N70-L75 PolarHBondContact OD1-O 3.29Å; L75-W88 CarbonylContact C-O 3.53Å; L75-W88 VanDerWaalsContact CA-O 3.3Å; L75-W88 WeakPolarHBondContact CA-O 3.43Å; L75-T96 HydrophobicContact CD2-CG2 4.27Å; L75-F111 HydrophobicContact CB-CZ 4.47Å; L75-V132 HydrophobicContact CD1-CG1 4.02Å
76A98.4Very high97.7Very high0 Ų022 Ų220%013%0.13CC..EExtended strand (participates in β ladder)trans-110.8150.4163.100000109.8I33 D68 I69 L87 W88 L90I33-A76 HydrophobicContact CD1-CB 4.32Å; I33-A76 HydrophobicContact CG1-CB 4.17Å; D68-A76 CarbonylContact O-C 3.57Å; D68-A76 VanDerWaalsContact O-CA 3.28Å; D68-A76 WeakPolarHBondContact O-CA 3.35Å; I69-A76 HydrophobicContact CG1-CB 4.36Å; A76-L87 CarbonylContact O-C 3.58Å; A76-L87 WeakPolarHBondContact O-CA 3.49Å; A76-W88 HydrophobicContact CB-CB 4.47Å; A76-W88 PolarHBondContact N-O 3.23Å; A76-W88 PolarHBondContact O-N 3.23Å; A76-L90 HydrophobicContact CB-CD1 4.32Å; A76-L90 HydrophobicContact CB-CD2 3.86Å; A76-L90 HydrophobicContact CB-CG 4.15Å
77A98.6Very high97.7Very high0 Ų021.7 Ų21.70%013%0.127CC..EExtended strand (participates in β ladder)trans-118.7146.5170.200000109.1V67 D68 I85 L86 L87 I109 F111 L118V67-A77 VanDerWaalsContact CA-O 3.28Å; V67-A77 WeakPolarHBondContact CA-O 3.47Å; D68-A77 PolarHBondContact N-O 3.45Å; D68-A77 PolarHBondContact O-N 3.4Å; A77-I85 HydrophobicContact CB-CG2 4.44Å; A77-L86 CarbonylContact C-O 3.54Å; A77-L86 VanDerWaalsContact CA-O 3.31Å; A77-L86 WeakPolarHBondContact CA-O 3.29Å; A77-L87 HydrophobicContact CB-CD2 3.57Å; A77-I109 VanDerWaalsContact C-CD1 3.45Å; A77-I109 HydrophobicContact CB-CD1 3.57Å; A77-I109 WeakPolarHBondContact O-CD1 3.4Å; A77-F111 HydrophobicContact CB-CD2 4.44Å; A77-F111 HydrophobicContact CB-CE2 3.47Å; A77-F111 VanDerWaalsContact CB-CE2 3.47Å; A77-F111 HydrophobicContact CB-CZ 3.58Å; A77-L118 HydrophobicContact CB-CD1 3.92Å; A77-L118 HydrophobicContact CB-CD2 3.85Å
78S98.7Very high97.7Very high0 Ų021.6 Ų21.60%013%0.126CC..EExtended strand (participates in β ladder)trans-135141.1170.759.40000110.2H60 S66 I85 L86 W88H60-S78 PolarHBondContact CD2-OG 2.99Å; H60-S78 WeakPolarHBondContact NE2-CB 3.1Å; H60-S78 PolarHBondContact NE2-O 2.94Å; H60-S78 PolarHBondContact NE2-OG 2.9Å; S66-S78 CarbonylContact O-C 3.51Å; S66-S78 WeakPolarHBondContact O-CA 3.41Å; S78-I85 CarbonylContact O-C 3.56Å; S78-I85 VanDerWaalsContact O-CA 3.22Å; S78-I85 WeakPolarHBondContact O-CA 3.37Å; S78-I85 WeakPolarHBondContact O-CG2 3.46Å; S78-L86 PolarHBondContact N-O 3.24Å; S78-L86 PolarHBondContact O-N 2.73Å; S78-W88 PolarHBondContact OG-NE1 2.92Å
79S98.2Very high97.6Very high0 Ų021.7 Ų21.70%013%0.127CC..EExtended strand (participates in β ladder)trans-117.4148.1173.649.40000109.7V64 I65 S66 Q84 W107V64-S79 WeakPolarHBondContact CG1-O 3.39Å; I65-S79 PolarHBondContact N-O 3.43Å; S66-S79 WeakPolarHBondContact CB-OG 3.37Å; S66-S79 PolarHBondContact N-OG 2.83Å; S66-S79 PolarHBondContact O-N 2.76Å; S66-S79 PolarHBondContact O-OG 3.48Å; S66-S79 VanDerWaalsContact O-OG 3.04Å; S79-Q84 WeakPolarHBondContact CA-O 3.44Å; S79-W107 PolarHBondContact OG-O 3.05Å
80S97.7Very high97.5Very high0 Ų021 Ų210%012%0.123CC..EExtended strand (participates in β ladder)trans-139.8161.9-174165.80000112H60 L62 G63 I65 D82 S83 Q84H60-S80 WeakPolarHBondContact CE1-CB 3.26Å; H60-S80 WeakPolarHBondContact ND1-CB 3.3Å; L62-S80 VanDerWaalsContact C-OG 3.24Å; L62-S80 PolarHBondContact O-OG 3.46Å; G63-S80 VanDerWaalsContact O-CA 3.32Å; G63-S80 WeakPolarHBondContact O-CA 3.23Å; G63-S80 WeakPolarHBondContact O-CB 3.43Å; G63-S80 PolarHBondContact O-OG 2.74Å; I65-S80 VanDerWaalsContact CD1-C 3.46Å; S80-D82 VanDerWaalsContact CB-OD1 3.23Å; S80-D82 WeakPolarHBondContact CB-OD1 3.49Å; S80-D82 PolarHBondContact O-N 3.5Å; S80-D82 VanDerWaalsContact O-N 3.09Å; S80-D82 VanDerWaalsContact OG-CG 3.24Å; S80-D82 PolarHBondContact OG-N 3.19Å; S80-D82 VanDerWaalsContact OG-N 3.13Å; S80-D82 PolarHBondContact OG-OD1 3.02Å; S80-D82 PolarHBondContact OG-OD2 3.07Å; S80-S83 PolarHBondContact O-N 3.28Å; S80-Q84 PolarHBondContact N-O 3.35Å
81L96.5Very high97.4Very high77 Ų7726.2 Ų26.240%0.40315%0.147SC..THydrogen-bonded Turntrans-57.9-15.1169.6-67.9167.5000112.8L62 G63 I65 S83 W107L62-L81 HydrophobicContact CB-CB 3.74Å; L62-L81 HydrophobicContact CD1-CB 4.12Å; G63-L81 PolarHBondContact O-N 2.8Å; I65-L81 HydrophobicContact CD1-CB 4.47Å; I65-L81 HydrophobicContact CD1-CD2 3.76Å; I65-L81 HydrophobicContact CD1-CG 3.87Å; I65-L81 HydrophobicContact CG1-CD2 4.14Å; I65-L81 HydrophobicContact CG1-CG 3.9Å; L81-S83 PolarHBondContact O-N 3.36Å; L81-W107 HydrophobicContact CD2-CH2 4.26Å; L81-W107 HydrophobicContact CD2-CZ3 3.81Å
82D96.7Very high97.4Very high20 Ų2026 Ų2611%0.10714%0.143CC..THydrogen-bonded Turntrans-75.14.6171.56816.4000114.2H60 R61 L62 S80 Q84H60-D82 VanDerWaalsContact CA-OD2 3.3Å; H60-D82 WeakPolarHBondContact CA-OD2 3.46Å; H60-D82 IonicContact CE1-OD1 2.97Å; H60-D82 IonicContact CG-OD2 3.17Å; H60-D82 IonicContact ND1-OD1 3.83Å; H60-D82 PolarHBondContact ND1-OD1 2.92Å; H60-D82 IonicContact ND1-OD2 2.96Å; H60-D82 PolarHBondContact ND1-OD2 3.33Å; R61-D82 HydrophobicContact CB-CB 4.2Å; R61-D82 PolarHBondContact N-OD2 3.23Å; L62-D82 HydrophobicContact CB-CB 4.16Å; L62-D82 HydrophobicContact CD1-CB 4.33Å; L62-D82 HydrophobicContact CG-CB 4.26Å; S80-D82 VanDerWaalsContact CB-OD1 3.23Å; S80-D82 WeakPolarHBondContact CB-OD1 3.49Å; S80-D82 PolarHBondContact O-N 3.5Å; S80-D82 VanDerWaalsContact O-N 3.09Å; S80-D82 VanDerWaalsContact OG-CG 3.24Å; S80-D82 PolarHBondContact OG-N 3.19Å; S80-D82 VanDerWaalsContact OG-N 3.13Å; S80-D82 PolarHBondContact OG-OD1 3.02Å; S80-D82 PolarHBondContact OG-OD2 3.07Å; D82-Q84 PolarHBondContact O-N 2.71Å; D82-Q84 VanDerWaalsContact OD1-CB 3.31Å; D82-Q84 WeakPolarHBondContact OD1-CB 3.46Å; D82-Q84 PolarHBondContact OD1-N 3.37Å
83S96.2Very high97.4Very high20 Ų2023.6 Ų23.614%0.1413%0.132CC..SBendtrans68.47.1179.7-48.50000114.9S80 L81 G101 P103 T106S80-S83 PolarHBondContact O-N 3.28Å; L81-S83 PolarHBondContact O-N 3.36Å; S83-G101 WeakPolarHBondContact O-CA 3.26Å; S83-G101 PolarHBondContact O-N 2.94Å; S83-P103 WeakPolarHBondContact OG-CA 3.48Å; S83-T106 PolarHBondContact O-OG1 2.82Å; S83-T106 VanDerWaalsContact O-OG1 3.12Å
84Q97.3Very high97.4Very high20 Ų2032.4 Ų32.49%0.09316%0.164CC..EExtended strand (participates in β ladder)trans-95.3153177-61.5-174.5-24.500112.3S79 S80 D82 T98 Y99 D100S79-Q84 WeakPolarHBondContact CA-O 3.44Å; S80-Q84 PolarHBondContact N-O 3.35Å; D82-Q84 PolarHBondContact O-N 2.71Å; D82-Q84 VanDerWaalsContact OD1-CB 3.31Å; D82-Q84 WeakPolarHBondContact OD1-CB 3.46Å; D82-Q84 PolarHBondContact OD1-N 3.37Å; Q84-T98 HydrophobicContact CB-CG2 4.5Å; Q84-T98 HydrophobicContact CG-CG2 4.43Å; Q84-Y99 VanDerWaalsContact CA-O 3.31Å; Q84-Y99 WeakPolarHBondContact CA-O 3.42Å; Q84-D100 PolarHBondContact NE2-OD1 3.28Å
85I98.3Very high97.4Very high3 Ų333.5 Ų33.52%0.01517%0.168CC..EExtended strand (participates in β ladder)trans-112128.8159.8-54.9176.9000108.5A77 S78 T98 Y99 T106 I109 L118 T120 I130A77-I85 HydrophobicContact CB-CG2 4.44Å; S78-I85 CarbonylContact O-C 3.56Å; S78-I85 VanDerWaalsContact O-CA 3.22Å; S78-I85 WeakPolarHBondContact O-CA 3.37Å; S78-I85 WeakPolarHBondContact O-CG2 3.46Å; I85-T98 WeakPolarHBondContact O-CA 3.42Å; I85-Y99 HydrophobicContact CB-CD1 4.27Å; I85-Y99 HydrophobicContact CD1-CD1 3.97Å; I85-Y99 HydrophobicContact CD1-CE1 4.49Å; I85-Y99 HydrophobicContact CG1-CD1 4.05Å; I85-Y99 PolarHBondContact N-O 3.12Å; I85-Y99 PolarHBondContact O-N 2.79Å; I85-T106 HydrophobicContact CD1-CG2 3.9Å; I85-T106 HydrophobicContact CG1-CG2 3.35Å; I85-I109 HydrophobicContact CD1-CG2 3.8Å; I85-I109 HydrophobicContact CG1-CG2 4.26Å; I85-L118 HydrophobicContact CD1-CD2 3.91Å; I85-L118 HydrophobicContact CG2-CD2 3.49Å; I85-L118 VanDerWaalsContact CG2-CD2 3.49Å; I85-T120 HydrophobicContact CD1-CG2 3.97Å; I85-I130 HydrophobicContact CD1-CG1 4.42Å
86L98.5Very high97.4Very high3 Ų334.8 Ų34.82%0.01618%0.177CC..EExtended strand (participates in β ladder)trans-110.1134176.2-60.6-175.9000110A77 S78 W88 L95 T98A77-L86 CarbonylContact C-O 3.54Å; A77-L86 VanDerWaalsContact CA-O 3.31Å; A77-L86 WeakPolarHBondContact CA-O 3.29Å; S78-L86 PolarHBondContact N-O 3.24Å; S78-L86 PolarHBondContact O-N 2.73Å; L86-W88 HydrophobicContact CB-CH2 4.49Å; L86-W88 HydrophobicContact CB-CZ2 3.58Å; L86-W88 HydrophobicContact CD1-CH2 3.87Å; L86-W88 HydrophobicContact CD1-CZ2 3.43Å; L86-W88 VanDerWaalsContact CD1-CZ2 3.43Å; L86-W88 HydrophobicContact CG-CZ2 4.14Å; L86-W88 PolarHBondContact O-NE1 2.99Å; L86-L95 HydrophobicContact CB-CD1 3.7Å; L86-L95 HydrophobicContact CD1-CD1 4.43Å; L86-L95 HydrophobicContact CD2-CD1 3.94Å; L86-L95 HydrophobicContact CD2-CD2 4.43Å; L86-L95 HydrophobicContact CG-CD1 4.22Å; L86-T98 HydrophobicContact CD2-CG2 3.62Å; L86-T98 WeakPolarHBondContact CD2-OG1 3.46Å
87L98.5Very high97.4Very high9 Ų938.5 Ų38.55%0.04719%0.193CC..EExtended strand (participates in β ladder)trans-107.7124.6177.1-63.3-177.4000110.2A76 A77 T96 K97 F111 V132A76-L87 CarbonylContact O-C 3.58Å; A76-L87 WeakPolarHBondContact O-CA 3.49Å; A77-L87 HydrophobicContact CB-CD2 3.57Å; L87-T96 WeakPolarHBondContact CB-OG1 3.29Å; L87-T96 PolarHBondContact O-N 3.28Å; L87-T96 PolarHBondContact O-OG1 3.13Å; L87-K97 HydrophobicContact CB-CB 4.25Å; L87-K97 HydrophobicContact CD1-CB 4.14Å; L87-K97 HydrophobicContact CD1-CD 4.31Å; L87-K97 HydrophobicContact CG-CB 4.49Å; L87-K97 PolarHBondContact N-O 3.4Å; L87-K97 PolarHBondContact O-N 3.26Å; L87-F111 HydrophobicContact CD2-CE1 4.48Å; L87-F111 HydrophobicContact CD2-CZ 4.04Å; L87-V132 HydrophobicContact CD1-CG1 4Å
88W98.4Very high97.3Very high6 Ų640.9 Ų40.92%0.02321%0.208CC..EExtended strand (participates in β ladder)trans-117.9133.2-171.9-48.190.9000111L41 F57 L75 A76 S78 L86 R94 L95L41-W88 HydrophobicContact CD2-CD2 4.43Å; L41-W88 HydrophobicContact CD2-CG 4.31Å; L41-W88 HydrophobicContact CD2-CZ2 4.41Å; F57-W88 HydrophobicContact CB-CD2 4.09Å; F57-W88 HydrophobicContact CB-CE3 3.86Å; F57-W88 HydrophobicContact CB-CH2 3.77Å; F57-W88 HydrophobicContact CB-CZ2 3.98Å; F57-W88 HydrophobicContact CB-CZ3 3.71Å; F57-W88 HydrophobicContact CD1-CB 4.25Å; F57-W88 AromaticContact CD1-CD2 3.73Å; F57-W88 HydrophobicContact CD1-CD2 3.73Å; F57-W88 AromaticContact CD1-CE3 3.32Å; F57-W88 HydrophobicContact CD1-CE3 3.32Å; F57-W88 HydrophobicContact CD1-CG 4.15Å; F57-W88 AromaticContact CD1-CZ3 3.9Å; F57-W88 HydrophobicContact CD1-CZ3 3.9Å; F57-W88 HydrophobicContact CE1-CB 3.81Å; F57-W88 HydrophobicContact CE1-CD2 4.22Å; F57-W88 HydrophobicContact CE1-CE3 4.01Å; F57-W88 HydrophobicContact CE1-CG 4.18Å; F57-W88 AromaticContact CG-CD2 3.92Å; F57-W88 HydrophobicContact CG-CD2 3.92Å; F57-W88 AromaticContact CG-CE3 3.81Å; F57-W88 HydrophobicContact CG-CE3 3.81Å; F57-W88 HydrophobicContact CG-CG 4.37Å; F57-W88 HydrophobicContact CG-CZ3 4.17Å; F57-W88 HydrophobicContact CZ-CB 4.01Å; F57-W88 HydrophobicContact CZ-CG 4.44Å; L75-W88 CarbonylContact C-O 3.53Å; L75-W88 VanDerWaalsContact CA-O 3.3Å; L75-W88 WeakPolarHBondContact CA-O 3.43Å; A76-W88 HydrophobicContact CB-CB 4.47Å; A76-W88 PolarHBondContact N-O 3.23Å; A76-W88 PolarHBondContact O-N 3.23Å; S78-W88 PolarHBondContact OG-NE1 2.92Å; L86-W88 HydrophobicContact CB-CH2 4.49Å; L86-W88 HydrophobicContact CB-CZ2 3.58Å; L86-W88 HydrophobicContact CD1-CH2 3.87Å; L86-W88 HydrophobicContact CD1-CZ2 3.43Å; L86-W88 VanDerWaalsContact CD1-CZ2 3.43Å; L86-W88 HydrophobicContact CG-CZ2 4.14Å; L86-W88 PolarHBondContact O-NE1 2.99Å; W88-R94 WeakPolarHBondContact CA-O 3.31Å; W88-L95 HydrophobicContact CD2-CD1 4.17Å; W88-L95 HydrophobicContact CE3-CB 3.89Å; W88-L95 HydrophobicContact CE3-CD1 4.01Å; W88-L95 HydrophobicContact CH2-CB 4.46Å; W88-L95 HydrophobicContact CH2-CD1 4.08Å; W88-L95 HydrophobicContact CZ2-CD1 4.24Å; W88-L95 HydrophobicContact CZ3-CB 3.69Å; W88-L95 HydrophobicContact CZ3-CD1 3.96Å; W88-L95 HydrophobicContact CZ3-CG 4.36Å
89D97.3Very high97.3Very high39 Ų3942.1 Ų42.121%0.20921%0.213CC..EExtended strand (participates in β ladder)trans-80.4120172.1179.5-81.2000109.9E91 T92 G93 R94 T96D89-E91 VanDerWaalsContact C-N 3.28Å; D89-E91 PolarHBondContact O-N 2.92Å; D89-E91 WeakPolarHBondContact OD1-CA 3.16Å; D89-E91 WeakPolarHBondContact OD1-CB 3.46Å; D89-E91 PolarHBondContact OD1-N 2.88Å; D89-T92 WeakPolarHBondContact CB-OG1 3.45Å; D89-T92 VanDerWaalsContact CG-OG1 3.31Å; D89-T92 WeakPolarHBondContact OD1-CB 3.47Å; D89-T92 WeakPolarHBondContact OD1-CG2 3.4Å; D89-T92 PolarHBondContact OD1-N 3.42Å; D89-T92 PolarHBondContact OD1-OG1 2.99Å; D89-G93 VanDerWaalsContact O-CA 3.26Å; D89-G93 WeakPolarHBondContact O-CA 3.32Å; D89-G93 PolarHBondContact O-N 3.21Å; D89-R94 PolarHBondContact N-O 2.99Å; D89-T96 HydrophobicContact CB-CG2 3.59Å
90L96.8Very high97.2Very high1 Ų147.4 Ų47.41%0.00524%0.241CC..THydrogen-bonded Turntrans-79.5-7.5-175.8-69.8177.2000113.8Y31 I33 F57 I69 T74 A76Y31-L90 HydrophobicContact CD2-CD1 4.48Å; Y31-L90 HydrophobicContact CE1-CB 4.44Å; Y31-L90 HydrophobicContact CG-CD1 4.36Å; I33-L90 HydrophobicContact CD1-CD2 3.73Å; F57-L90 HydrophobicContact CZ-CD2 4.27Å; I69-L90 HydrophobicContact CG1-CD1 4.33Å; I69-L90 HydrophobicContact CG2-CD1 3.99Å; T74-L90 PolarHBondContact O-N 2.9Å; A76-L90 HydrophobicContact CB-CD1 4.32Å; A76-L90 HydrophobicContact CB-CD2 3.86Å; A76-L90 HydrophobicContact CB-CG 4.15Å
91E95Very high97Very high116 Ų11648 Ų4854%0.54225%0.248SC..THydrogen-bonded Turntrans-89.8-36.4175.4179.4162.3-148.900111.7R27 Y55 D89R27-E91 IonicContact CZ-OE1 3.18Å; R27-E91 IonicContact NE-OE1 3.87Å; R27-E91 IonicContact NH2-OE1 3.85Å; R27-E91 PolarHBondContact NH2-OE1 3.43Å; Y55-E91 PolarHBondContact OH-O 2.9Å; D89-E91 VanDerWaalsContact C-N 3.28Å; D89-E91 PolarHBondContact O-N 2.92Å; D89-E91 WeakPolarHBondContact OD1-CA 3.16Å; D89-E91 WeakPolarHBondContact OD1-CB 3.46Å; D89-E91 PolarHBondContact OD1-N 2.88Å
92T95.8Very high96.8Very high73 Ų7349.6 Ų49.645%0.44826%0.257SS..THydrogen-bonded Turntrans-106.9-16.6-174.963.30000113.1D89 R94D89-T92 WeakPolarHBondContact CB-OG1 3.45Å; D89-T92 VanDerWaalsContact CG-OG1 3.31Å; D89-T92 WeakPolarHBondContact OD1-CB 3.47Å; D89-T92 WeakPolarHBondContact OD1-CG2 3.4Å; D89-T92 PolarHBondContact OD1-N 3.42Å; D89-T92 PolarHBondContact OD1-OG1 2.99Å; T92-R94 PolarHBondContact O-N 3.19Å; T92-R94 PolarHBondContact OG1-N 3.27Å
93G95.7Very high96.5Very high18 Ų1853.4 Ų53.419%0.18628%0.282CS..  trans72.216.8-175.600000113.6F57 D89F57-G93 WeakPolarHBondContact CE1-O 3.44Å; D89-G93 VanDerWaalsContact O-CA 3.26Å; D89-G93 WeakPolarHBondContact O-CA 3.32Å; D89-G93 PolarHBondContact O-N 3.21Å
94R97.2Very high96.1Very high185 Ų18554.2 Ų54.270%0.69829%0.291SS*.  trans-102.1146-172.2-66.2-176.6178.3-170.1-0.8112.2W88 D89 T92 T96W88-R94 WeakPolarHBondContact CA-O 3.31Å; D89-R94 PolarHBondContact N-O 2.99Å; T92-R94 PolarHBondContact O-N 3.19Å; T92-R94 PolarHBondContact OG1-N 3.27Å; R94-T96 PolarHBondContact O-N 2.83Å
95L98Very high95.7Very high78 Ų7854.2 Ų54.241%0.40829%0.291SS..EExtended strand (participates in β ladder)trans-62.8127.8165-176.566000109.3L86 W88 K97L86-L95 HydrophobicContact CB-CD1 3.7Å; L86-L95 HydrophobicContact CD1-CD1 4.43Å; L86-L95 HydrophobicContact CD2-CD1 3.94Å; L86-L95 HydrophobicContact CD2-CD2 4.43Å; L86-L95 HydrophobicContact CG-CD1 4.22Å; W88-L95 HydrophobicContact CD2-CD1 4.17Å; W88-L95 HydrophobicContact CE3-CB 3.89Å; W88-L95 HydrophobicContact CE3-CD1 4.01Å; W88-L95 HydrophobicContact CH2-CB 4.46Å; W88-L95 HydrophobicContact CH2-CD1 4.08Å; W88-L95 HydrophobicContact CZ2-CD1 4.24Å; W88-L95 HydrophobicContact CZ3-CB 3.69Å; W88-L95 HydrophobicContact CZ3-CD1 3.96Å; W88-L95 HydrophobicContact CZ3-CG 4.36Å; L95-K97 WeakPolarHBondContact CD1-O 3.23Å
96T97.6Very high95.5Very high63 Ų6354.2 Ų54.239%0.38729%0.291SS..EExtended strand (participates in β ladder)trans-100.2-44.2178.862.20000111.5L75 L87 D89 R94L75-T96 HydrophobicContact CD2-CG2 4.27Å; L87-T96 WeakPolarHBondContact CB-OG1 3.29Å; L87-T96 PolarHBondContact O-N 3.28Å; L87-T96 PolarHBondContact O-OG1 3.13Å; D89-T96 HydrophobicContact CB-CG2 3.59Å; R94-T96 PolarHBondContact O-N 2.83Å
97K97.8Very high95.3Very high77 Ų7756.8 Ų56.834%0.33530%0.301SS..EExtended strand (participates in β ladder)trans-152.4155.9-173.8-64.1178.1179.9-81.40110.9L87 L95 V132 Q133 A135L87-K97 HydrophobicContact CB-CB 4.25Å; L87-K97 HydrophobicContact CD1-CB 4.14Å; L87-K97 HydrophobicContact CD1-CD 4.31Å; L87-K97 HydrophobicContact CG-CB 4.49Å; L87-K97 PolarHBondContact N-O 3.4Å; L87-K97 PolarHBondContact O-N 3.26Å; L95-K97 WeakPolarHBondContact CD1-O 3.23Å; K97-V132 VanDerWaalsContact CD-O 3.3Å; K97-V132 WeakPolarHBondContact CD-O 3.23Å; K97-Q133 WeakPolarHBondContact CE-O 3.48Å; K97-Q133 PolarHBondContact NZ-O 3.01Å; K97-A135 HydrophobicContact CB-CB 3.83Å; K97-A135 HydrophobicContact CD-CB 3.9Å; K97-A135 HydrophobicContact CG-CB 4.32Å
98T98Very high95.3Very high50 Ų5057.1 Ų57.131%0.30730%0.303SS..EExtended strand (participates in β ladder)trans-125.9134.5172.6-61.40000108Q84 I85 L86Q84-T98 HydrophobicContact CB-CG2 4.5Å; Q84-T98 HydrophobicContact CG-CG2 4.43Å; I85-T98 WeakPolarHBondContact O-CA 3.42Å; L86-T98 HydrophobicContact CD2-CG2 3.62Å; L86-T98 WeakPolarHBondContact CD2-OG1 3.46Å
99Y98Very high95.2Very high26 Ų2657.1 Ų57.110%0.10230%0.304CS..EExtended strand (participates in β ladder)trans-108.8122164.1167.8-98.9000107.9Q84 I85 I130 K137Q84-Y99 VanDerWaalsContact CA-O 3.31Å; Q84-Y99 WeakPolarHBondContact CA-O 3.42Å; I85-Y99 HydrophobicContact CB-CD1 4.27Å; I85-Y99 HydrophobicContact CD1-CD1 3.97Å; I85-Y99 HydrophobicContact CD1-CE1 4.49Å; I85-Y99 HydrophobicContact CG1-CD1 4.05Å; I85-Y99 PolarHBondContact N-O 3.12Å; I85-Y99 PolarHBondContact O-N 2.79Å; Y99-I130 HydrophobicContact CD1-CD1 4.26Å; Y99-I130 HydrophobicContact CD1-CG1 4.28Å; Y99-I130 HydrophobicContact CD2-CD1 4.04Å; Y99-I130 HydrophobicContact CD2-CG1 4.48Å; Y99-I130 HydrophobicContact CD2-CG2 3.97Å; Y99-I130 HydrophobicContact CE1-CD1 3.78Å; Y99-I130 HydrophobicContact CE1-CG1 4.2Å; Y99-I130 HydrophobicContact CE2-CD1 3.54Å; Y99-I130 HydrophobicContact CE2-CG1 4.41Å; Y99-I130 HydrophobicContact CG-CD1 4.38Å; Y99-I130 HydrophobicContact CG-CG1 4.41Å; Y99-I130 HydrophobicContact CG-CG2 4.07Å; Y99-K137 HydrophobicContact CE2-CB 4.12Å
100D96.6Very high95.3Very high111 Ų11155.6 Ų55.659%0.59430%0.297SS*.EExtended strand (participates in β ladder)trans-91.6103.1174-68.6-73.1000108.8Q84Q84-D100 PolarHBondContact NE2-OD1 3.28Å
101G93.2Very high95.4Very high14 Ų1456.2 Ų56.214%0.14430%0.299CS..PPolyproline II helixtrans-85162174.700000112.3S83S83-G101 WeakPolarHBondContact O-CA 3.26Å; S83-G101 PolarHBondContact O-N 2.94Å
102D92.7Very high95.5Very high109 Ų10951 Ų5158%0.58328%0.275SS*.PPolyproline II helixtrans-66.1155.8168.9-70.6-44.7000110.8A104 D105D102-A104 PolarHBondContact O-N 3.33Å; D102-D105 HydrophobicContact CB-CB 4.03Å; D102-D105 WeakPolarHBondContact O-CB 3.37Å; D102-D105 PolarHBondContact O-N 3.3Å
103P90.4Very high95.6Very high100 Ų10049.5 Ų49.565%0.64927%0.267SS*.THydrogen-bonded Turntrans-51.8125177.8-28.736.2000112.8S83 D105S83-P103 WeakPolarHBondContact OG-CA 3.48Å; P103-D105 PolarHBondContact O-N 3.37Å
104A86.4Confident95.7Very high38 Ų3852.2 Ų52.231%0.31428%0.278SS..THydrogen-bonded Turntrans60.318.8-178.400000115.5D102 H123 F147D102-A104 PolarHBondContact O-N 3.33Å; A104-H123 HydrophobicContact CB-CB 3.95Å; A104-H123 WeakPolarHBondContact O-CB 3.36Å; A104-H123 PolarHBondContact O-N 3.33Å; A104-H123 PolarHBondContact O-ND1 3.01Å; A104-F147 HydrophobicContact CB-CZ 4.5Å
105D89.5Confident95.7Very high20 Ų2044.4 Ų44.411%0.10725%0.251CS..SBendtrans-96.83.6171.9-91.928.3000113.8D102 P103 S122 H123 N128D102-D105 HydrophobicContact CB-CB 4.03Å; D102-D105 WeakPolarHBondContact O-CB 3.37Å; D102-D105 PolarHBondContact O-N 3.3Å; P103-D105 PolarHBondContact O-N 3.37Å; D105-S122 WeakPolarHBondContact OD1-CB 3.44Å; D105-H123 IonicContact OD1-CE1 2.71Å; D105-H123 PolarHBondContact OD1-CE1 3.03Å; D105-H123 VanDerWaalsContact OD1-CE1 3.24Å; D105-H123 IonicContact OD1-ND1 3.72Å; D105-H123 PolarHBondContact OD1-ND1 2.81Å; D105-N128 PolarHBondContact O-ND2 2.94Å
106T93.2Very high95.7Very high3 Ų348.1 Ų48.12%0.01826%0.26CS..  trans-129.1113.2176.9-59.80000108.3S83 I85S83-T106 PolarHBondContact O-OG1 2.82Å; S83-T106 VanDerWaalsContact O-OG1 3.12Å; I85-T106 HydrophobicContact CD1-CG2 3.9Å; I85-T106 HydrophobicContact CG1-CG2 3.35Å
107W95.9Very high95.7Very high56 Ų5647.3 Ų47.321%0.21225%0.251CS..  trans-134.2-80.4179.1-171-93.3000113.2I65 S79 L81 T120 G121 F147 Y149I65-W107 HydrophobicContact CD1-CD2 4.12Å; I65-W107 HydrophobicContact CD1-CE3 3.63Å; I65-W107 HydrophobicContact CD1-CH2 4.48Å; I65-W107 HydrophobicContact CD1-CZ3 3.84Å; I65-W107 HydrophobicContact CG2-CD2 3.88Å; I65-W107 HydrophobicContact CG2-CE3 4.42Å; I65-W107 HydrophobicContact CG2-CG 4.11Å; I65-W107 HydrophobicContact CG2-CZ2 4.14Å; I65-W107 WeakPolarHBondContact CG2-O 3.31Å; S79-W107 PolarHBondContact OG-O 3.05Å; L81-W107 HydrophobicContact CD2-CH2 4.26Å; L81-W107 HydrophobicContact CD2-CZ3 3.81Å; W107-T120 PolarHBondContact N-OG1 3.15Å; W107-G121 WeakPolarHBondContact CB-O 3.46Å; W107-G121 PolarHBondContact N-O 3.27Å; W107-G121 VanDerWaalsContact N-O 3.13Å; W107-F147 HydrophobicContact CB-CE1 3.68Å; W107-F147 HydrophobicContact CB-CZ 4.4Å; W107-F147 AromaticContact CD2-CE1 3.6Å; W107-F147 HydrophobicContact CD2-CE1 3.6Å; W107-F147 AromaticContact CD2-CZ 3.8Å; W107-F147 HydrophobicContact CD2-CZ 3.8Å; W107-F147 AromaticContact CE3-CE1 3.74Å; W107-F147 HydrophobicContact CE3-CE1 3.74Å; W107-F147 AromaticContact CE3-CZ 3.43Å; W107-F147 HydrophobicContact CE3-CZ 3.43Å; W107-F147 VanDerWaalsContact CE3-CZ 3.43Å; W107-F147 HydrophobicContact CG-CD1 4.47Å; W107-F147 AromaticContact CG-CE1 3.57Å; W107-F147 HydrophobicContact CG-CE1 3.57Å; W107-F147 HydrophobicContact CG-CZ 4.23Å; W107-F147 AromaticContact CZ3-CZ 3.99Å; W107-F147 HydrophobicContact CZ3-CZ 3.99Å; W107-Y149 AromaticContact NE1-CD1 3.84Å
108T96.8Very high95.8Very high16 Ų1643.8 Ų43.810%0.09824%0.236CC..  trans-90.2151.1172.7-173.30000109.1T120 G121 Y149 L151T108-T120 WeakPolarHBondContact O-CA 3.49Å; T108-T120 WeakPolarHBondContact O-CB 3.47Å; T108-T120 PolarHBondContact O-OG1 2.94Å; T108-G121 PolarHBondContact O-N 3.36Å; T108-Y149 WeakPolarHBondContact CB-O 3.47Å; T108-L151 HydrophobicContact CG2-CB 3.98Å; T108-L151 HydrophobicContact CG2-CD1 3.78Å; T108-L151 HydrophobicContact CG2-CG 3.55Å
109I98.2Very high95.8Very high7 Ų741.4 Ų41.44%0.03622%0.221CC..EExtended strand (participates in β ladder)trans-130.5147.917653.9167000111.2S66 D68 A77 I85 L118 A119S66-I109 WeakPolarHBondContact O-CD1 3.22Å; S66-I109 WeakPolarHBondContact OG-CG1 3.48Å; S66-I109 PolarHBondContact OG-N 2.93Å; D68-I109 HydrophobicContact CB-CD1 4.49Å; A77-I109 VanDerWaalsContact C-CD1 3.45Å; A77-I109 HydrophobicContact CB-CD1 3.57Å; A77-I109 WeakPolarHBondContact O-CD1 3.4Å; I85-I109 HydrophobicContact CD1-CG2 3.8Å; I85-I109 HydrophobicContact CG1-CG2 4.26Å; I109-L118 HydrophobicContact CB-CD1 4.22Å; I109-L118 HydrophobicContact CB-CD2 4.15Å; I109-L118 HydrophobicContact CB-CG 4.21Å; I109-L118 HydrophobicContact CG2-CD2 4Å; I109-L118 HydrophobicContact CG2-CG 4.42Å; I109-A119 VanDerWaalsContact CA-O 3.26Å; I109-A119 WeakPolarHBondContact CA-O 3.4Å
110A98.5Very high95.8Very high7 Ų740.1 Ų40.16%0.05822%0.216CC..EExtended strand (participates in β ladder)trans-147.7127.9173.200000110.3D68 L118 A119 L151 Y153D68-A110 WeakPolarHBondContact OD2-CA 3.49Å; A110-L118 WeakPolarHBondContact O-CA 3.46Å; A110-A119 PolarHBondContact N-O 3.15Å; A110-A119 PolarHBondContact O-N 2.92Å; A110-L151 HydrophobicContact CB-CB 4.26Å; A110-Y153 HydrophobicContact CB-CD2 3.98Å; A110-Y153 HydrophobicContact CB-CE2 4.19Å; A110-Y153 WeakPolarHBondContact O-CE2 3.47Å
111F98.6Very high95.8Very high13 Ų1334.9 Ų34.96%0.05719%0.188CC..EExtended strand (participates in β ladder)trans-71.3139.9170.5-82-75.1000110.2D68 N70 L75 A77 L87 L118 V132 Y153D68-F111 HydrophobicContact CB-CD2 3.95Å; D68-F111 HydrophobicContact CB-CE2 4.45Å; D68-F111 PolarHBondContact OD2-N 3.42Å; N70-F111 HydrophobicContact CB-CD1 3.97Å; N70-F111 HydrophobicContact CB-CD2 3.99Å; N70-F111 HydrophobicContact CB-CE1 4.05Å; N70-F111 HydrophobicContact CB-CE2 4.06Å; N70-F111 HydrophobicContact CB-CG 3.93Å; N70-F111 HydrophobicContact CB-CZ 4.09Å; L75-F111 HydrophobicContact CB-CZ 4.47Å; A77-F111 HydrophobicContact CB-CD2 4.44Å; A77-F111 HydrophobicContact CB-CE2 3.47Å; A77-F111 VanDerWaalsContact CB-CE2 3.47Å; A77-F111 HydrophobicContact CB-CZ 3.58Å; L87-F111 HydrophobicContact CD2-CE1 4.48Å; L87-F111 HydrophobicContact CD2-CZ 4.04Å; F111-L118 HydrophobicContact CB-CD1 4.33Å; F111-L118 HydrophobicContact CD1-CD1 3.69Å; F111-L118 HydrophobicContact CD2-CD1 3.76Å; F111-L118 HydrophobicContact CE1-CD1 3.88Å; F111-L118 HydrophobicContact CE2-CD1 3.95Å; F111-L118 HydrophobicContact CG-CD1 3.64Å; F111-L118 HydrophobicContact CZ-CD1 4.01Å; F111-V132 HydrophobicContact CD1-CG2 4.03Å; F111-V132 HydrophobicContact CE1-CG1 4.22Å; F111-V132 HydrophobicContact CE1-CG2 3.71Å; F111-Y153 VanDerWaalsContact O-CD2 3.22Å; F111-Y153 WeakPolarHBondContact O-CD2 3.27Å
112S98.3Very high95.8Very high6 Ų634.2 Ų34.24%0.04218%0.181CC..  trans-64.4150.7165.560.60000109.8D114 S115 R116 F117S112-D114 WeakPolarHBondContact CB-OD1 3.44Å; S112-D114 PolarHBondContact O-N 3.41Å; S112-D114 VanDerWaalsContact O-N 3.12Å; S112-D114 PolarHBondContact OG-OD1 2.89Å; S112-S115 WeakPolarHBondContact O-CA 3.46Å; S112-S115 PolarHBondContact O-N 2.77Å; S112-R116 PolarHBondContact OG-N 2.8Å; S112-F117 PolarHBondContact N-O 2.96Å; S112-F117 PolarHBondContact OG-N 3.16Å; S112-F117 PolarHBondContact OG-O 2.82Å
113P97.8Very high95.9Very high43 Ų4332.9 Ų32.928%0.27917%0.171SC..THydrogen-bonded Turntrans-57.8-29.5-179.8-29.437.6000114.3S71 S115 I154 S155S71-P113 VanDerWaalsContact CB-O 3.23Å; S71-P113 WeakPolarHBondContact CB-O 3.31Å; S71-P113 PolarHBondContact OG-O 2.87Å; P113-S115 VanDerWaalsContact C-N 3.27Å; P113-S115 PolarHBondContact O-N 3.41Å; P113-I154 WeakPolarHBondContact CG-O 3.45Å; P113-S155 WeakPolarHBondContact CB-O 3.38Å; P113-S155 WeakPolarHBondContact CG-O 3.41Å
114D97.5Very high95.9Very high75 Ų7531.3 Ų31.340%0.40116%0.16SC..THydrogen-bonded Turntrans-82.71.3174.668.83.4000114S112 R116S112-D114 WeakPolarHBondContact CB-OD1 3.44Å; S112-D114 PolarHBondContact O-N 3.41Å; S112-D114 VanDerWaalsContact O-N 3.12Å; S112-D114 PolarHBondContact OG-OD1 2.89Å; D114-R116 PolarHBondContact O-N 2.84Å; D114-R116 VanDerWaalsContact O-N 3.1Å; D114-R116 PolarHBondContact OD1-N 3.02Å; D114-R116 IonicContact OD2-CZ 3.19Å; D114-R116 IonicContact OD2-NE 2.73Å; D114-R116 PolarHBondContact OD2-NE 2.83Å; D114-R116 IonicContact OD2-NH2 2.79Å; D114-R116 PolarHBondContact OD2-NH2 3.44Å
115S97.7Very high96.2Very high20 Ų2029.5 Ų29.514%0.1415%0.145CC..SBendtrans5813.5-178.4-60.30000115.8N70 S71 S112 P113N70-S115 WeakPolarHBondContact CB-OG 3.28Å; N70-S115 PolarHBondContact ND2-OG 2.85Å; N70-S115 VanDerWaalsContact ND2-OG 3.15Å; S71-S115 PolarHBondContact N-OG 3.44Å; S71-S115 VanDerWaalsContact N-OG 3.12Å; S71-S115 PolarHBondContact OG-OG 3.01Å; S112-S115 WeakPolarHBondContact O-CA 3.46Å; S112-S115 PolarHBondContact O-N 2.77Å; P113-S115 VanDerWaalsContact C-N 3.27Å; P113-S115 PolarHBondContact O-N 3.41Å
116R97.6Very high96.4Very high156 Ų15629.3 Ų29.359%0.58915%0.145SC*.SBendtrans-82.9-29.9-179.6-67.3-169.6-63.1158.82.3112.9S112 D114 V132S112-R116 PolarHBondContact OG-N 2.8Å; D114-R116 PolarHBondContact O-N 2.84Å; D114-R116 VanDerWaalsContact O-N 3.1Å; D114-R116 PolarHBondContact OD1-N 3.02Å; D114-R116 IonicContact OD2-CZ 3.19Å; D114-R116 IonicContact OD2-NE 2.73Å; D114-R116 PolarHBondContact OD2-NE 2.83Å; D114-R116 IonicContact OD2-NH2 2.79Å; D114-R116 PolarHBondContact OD2-NH2 3.44Å; R116-V132 WeakPolarHBondContact O-CG2 3.28Å; R116-V132 PolarHBondContact O-N 2.71Å
117F98Very high96.6Very high46 Ų4629.3 Ų29.320%0.20215%0.145CC..EExtended strand (participates in β ladder)trans-122.9151.7-177.7-64.6-78.2000111.7S112 M129 I130 N131 E138S112-F117 PolarHBondContact N-O 2.96Å; S112-F117 PolarHBondContact OG-N 3.16Å; S112-F117 PolarHBondContact OG-O 2.82Å; F117-M129 HydrophobicContact CB-CE 4Å; F117-M129 HydrophobicContact CG-CE 4.31Å; F117-I130 CarbonylContact C-O 3.53Å; F117-I130 VanDerWaalsContact CA-O 3.3Å; F117-I130 WeakPolarHBondContact CA-O 3.3Å; F117-N131 HydrophobicContact CD1-CB 4.41Å; F117-N131 HydrophobicContact CE1-CB 4.23Å; F117-E138 HydrophobicContact CE1-CB 4.35Å; F117-E138 VanDerWaalsContact CE1-OE2 3.23Å; F117-E138 WeakPolarHBondContact CE1-OE2 3.12Å
118L98.2Very high96.6Very high3 Ų326.7 Ų26.72%0.01614%0.135CC..EExtended strand (participates in β ladder)trans-118.8119.3164.8-168.279.4000107.4A77 I85 I109 A110 F111 I130 V132A77-L118 HydrophobicContact CB-CD1 3.92Å; A77-L118 HydrophobicContact CB-CD2 3.85Å; I85-L118 HydrophobicContact CD1-CD2 3.91Å; I85-L118 HydrophobicContact CG2-CD2 3.49Å; I85-L118 VanDerWaalsContact CG2-CD2 3.49Å; I109-L118 HydrophobicContact CB-CD1 4.22Å; I109-L118 HydrophobicContact CB-CD2 4.15Å; I109-L118 HydrophobicContact CB-CG 4.21Å; I109-L118 HydrophobicContact CG2-CD2 4Å; I109-L118 HydrophobicContact CG2-CG 4.42Å; A110-L118 WeakPolarHBondContact O-CA 3.46Å; F111-L118 HydrophobicContact CB-CD1 4.33Å; F111-L118 HydrophobicContact CD1-CD1 3.69Å; F111-L118 HydrophobicContact CD2-CD1 3.76Å; F111-L118 HydrophobicContact CE1-CD1 3.88Å; F111-L118 HydrophobicContact CE2-CD1 3.95Å; F111-L118 HydrophobicContact CG-CD1 3.64Å; F111-L118 HydrophobicContact CZ-CD1 4.01Å; L118-I130 HydrophobicContact CB-CB 4.46Å; L118-I130 PolarHBondContact N-O 3.13Å; L118-I130 PolarHBondContact O-N 3.09Å; L118-V132 HydrophobicContact CB-CG2 4.33Å
119A98.2Very high96.6Very high0 Ų027.1 Ų27.10%014%0.136CC..EExtended strand (participates in β ladder)trans-82.3141.8171.300000109.4I109 A110 V127 N128 M129 L151 Y153 L160I109-A119 VanDerWaalsContact CA-O 3.26Å; I109-A119 WeakPolarHBondContact CA-O 3.4Å; A110-A119 PolarHBondContact N-O 3.15Å; A110-A119 PolarHBondContact O-N 2.92Å; A119-V127 HydrophobicContact CB-CG1 3.88Å; A119-N128 CarbonylContact C-O 3.58Å; A119-N128 WeakPolarHBondContact CA-O 3.43Å; A119-M129 HydrophobicContact CB-SD 3.9Å; A119-L151 HydrophobicContact CB-CD1 3.93Å; A119-Y153 HydrophobicContact CB-CE2 3.81Å; A119-L160 HydrophobicContact CB-CD1 4.36Å; A119-L160 HydrophobicContact CB-CD2 4.1Å
120T98.2Very high96.6Very high0 Ų027 Ų270%014%0.136CC..EExtended strand (participates in β ladder)trans-137.3141.3169.2-167.50000112.8I85 W107 T108 V127 N128 I130I85-T120 HydrophobicContact CD1-CG2 3.97Å; W107-T120 PolarHBondContact N-OG1 3.15Å; T108-T120 WeakPolarHBondContact O-CA 3.49Å; T108-T120 WeakPolarHBondContact O-CB 3.47Å; T108-T120 PolarHBondContact O-OG1 2.94Å; T120-V127 CarbonylContact O-C 3.58Å; T120-V127 WeakPolarHBondContact O-CA 3.4Å; T120-N128 HydrophobicContact CG2-CB 3.83Å; T120-N128 PolarHBondContact N-O 2.93Å; T120-N128 PolarHBondContact O-N 2.84Å; T120-I130 HydrophobicContact CG2-CG1 4.5Å
121G96.4Very high96.6Very high0 Ų027.9 Ų27.90%014%0.139CC..EExtended strand (participates in β ladder)trans-88.3142-179.200000113.1W107 T108W107-G121 WeakPolarHBondContact CB-O 3.46Å; W107-G121 PolarHBondContact N-O 3.27Å; W107-G121 VanDerWaalsContact N-O 3.13Å; T108-G121 PolarHBondContact O-N 3.36Å
122S94.9Very high96.6Very high0 Ų028 Ų280%014%0.141CC..  trans-109.1163.5177.680.40000113.7D105 T124 G125 C126 F147 V148D105-S122 WeakPolarHBondContact OD1-CB 3.44Å; S122-T124 PolarHBondContact O-N 3.22Å; S122-T124 PolarHBondContact OG-N 2.91Å; S122-T124 PolarHBondContact OG-OG1 3.47Å; S122-G125 PolarHBondContact O-N 2.88Å; S122-G125 PolarHBondContact OG-N 2.86Å; S122-C126 PolarHBondContact N-O 2.92Å; S122-C126 WeakPolarHBondContact OG-CA 3.38Å; S122-C126 VanDerWaalsContact OG-CB 3.29Å; S122-C126 WeakPolarHBondContact OG-CB 3.18Å; S122-C126 PolarHBondContact OG-N 2.87Å; S122-C126 PolarHBondContact OG-O 3.15Å; S122-F147 WeakPolarHBondContact O-CA 3.32Å; S122-V148 PolarHBondContact O-N 3.27Å
123H93Very high96.6Very high82 Ų8235.2 Ų35.238%0.3817%0.174SC..THydrogen-bonded Turntrans-65.8-20.5171.175-73.8000114.2A104 D105 F147A104-H123 HydrophobicContact CB-CB 3.95Å; A104-H123 WeakPolarHBondContact O-CB 3.36Å; A104-H123 PolarHBondContact O-N 3.33Å; A104-H123 PolarHBondContact O-ND1 3.01Å; D105-H123 IonicContact OD1-CE1 2.71Å; D105-H123 PolarHBondContact OD1-CE1 3.03Å; D105-H123 VanDerWaalsContact OD1-CE1 3.24Å; D105-H123 IonicContact OD1-ND1 3.72Å; D105-H123 PolarHBondContact OD1-ND1 2.81Å; H123-F147 HydrophobicContact CB-CD1 4.35Å; H123-F147 HydrophobicContact CB-CD2 3.54Å; H123-F147 HydrophobicContact CB-CE1 4.32Å; H123-F147 HydrophobicContact CB-CE2 3.54Å; H123-F147 HydrophobicContact CB-CG 3.96Å; H123-F147 HydrophobicContact CB-CZ 3.94Å; H123-F147 PolarHBondContact O-N 3.2Å
124T91.4Very high96.6Very high66 Ų6636.3 Ų36.341%0.40518%0.18SC..THydrogen-bonded Turntrans-90.44.8-178.446.70000113.9S122 C126 Q142S122-T124 PolarHBondContact O-N 3.22Å; S122-T124 PolarHBondContact OG-N 2.91Å; S122-T124 PolarHBondContact OG-OG1 3.47Å; T124-C126 VanDerWaalsContact C-N 3.31Å; T124-Q142 PolarHBondContact O-NE2 2.91Å
125G92.8Very high96.5Very high0 Ų033 Ų330%016%0.164CC..SBendtrans79.615-17800000113.4S122 Q142 L143S122-G125 PolarHBondContact O-N 2.88Å; S122-G125 PolarHBondContact OG-N 2.86Å; G125-Q142 PolarHBondContact O-NE2 2.8Å; G125-L143 WeakPolarHBondContact O-CA 3.12Å; G125-L143 VanDerWaalsContact O-CB 3.29Å; G125-L143 WeakPolarHBondContact O-CB 3.27Å; G125-L143 PolarHBondContact O-N 2.83Å
126C94.5Very high96.5Very high17 Ų1738 Ų3812%0.11518%0.184CC..EExtended strand (participates in β ladder)trans-92.5150.4174.3-58.20000110.5S122 T124 I141 Q142S122-C126 PolarHBondContact N-O 2.92Å; S122-C126 WeakPolarHBondContact OG-CA 3.38Å; S122-C126 VanDerWaalsContact OG-CB 3.29Å; S122-C126 WeakPolarHBondContact OG-CB 3.18Å; S122-C126 PolarHBondContact OG-N 2.87Å; S122-C126 PolarHBondContact OG-O 3.15Å; T124-C126 VanDerWaalsContact C-N 3.31Å; C126-I141 CarbonylContact C-O 3.57Å; C126-I141 WeakPolarHBondContact CA-O 3.3Å; C126-Q142 PolarHBondContact SG-OE1 3.41Å
127V96.3Very high96.5Very high2 Ų234.9 Ų34.91%0.01218%0.175CC..EExtended strand (participates in β ladder)trans-111.4114.6161.8-176.80000108.3A119 T120 M129 S140 I141 L143 V148 L151 L160A119-V127 HydrophobicContact CB-CG1 3.88Å; T120-V127 CarbonylContact O-C 3.58Å; T120-V127 WeakPolarHBondContact O-CA 3.4Å; V127-M129 HydrophobicContact CG1-SD 4.4Å; V127-S140 CarbonylContact O-C 3.53Å; V127-S140 WeakPolarHBondContact O-CA 3.32Å; V127-I141 HydrophobicContact CB-CB 4.33Å; V127-I141 PolarHBondContact N-O 2.97Å; V127-I141 PolarHBondContact O-N 2.92Å; V127-L143 HydrophobicContact CG2-CD1 3.66Å; V127-L143 HydrophobicContact CG2-CG 4.19Å; V127-V148 HydrophobicContact CG2-CG1 4.49Å; V127-L151 HydrophobicContact CG1-CD1 3.89Å; V127-L151 HydrophobicContact CG1-CD2 4.21Å; V127-L151 HydrophobicContact CG2-CD2 3.8Å; V127-L160 HydrophobicContact CB-CD2 4.43Å; V127-L160 HydrophobicContact CG1-CD2 3.66Å; V127-L160 HydrophobicContact CG2-CD2 4.45Å
128N96.5Very high96.4Very high1 Ų137.8 Ų37.81%0.00519%0.189CC..EExtended strand (participates in β ladder)trans-87137.2177.3-66.3-46.2000110.1D105 A119 T120 I130 K137D105-N128 PolarHBondContact O-ND2 2.94Å; A119-N128 CarbonylContact C-O 3.58Å; A119-N128 WeakPolarHBondContact CA-O 3.43Å; T120-N128 HydrophobicContact CG2-CB 3.83Å; T120-N128 PolarHBondContact N-O 2.93Å; T120-N128 PolarHBondContact O-N 2.84Å; N128-I130 HydrophobicContact CB-CD1 4.26Å; N128-K137 HydrophobicContact CB-CD 4.36Å; N128-K137 WeakPolarHBondContact OD1-CE 3.42Å; N128-K137 PolarHBondContact OD1-NZ 3.05Å
129M97.2Very high96.2Very high25 Ų2539 Ų3912%0.12320%0.202CC..EExtended strand (participates in β ladder)trans-107110.1179.6-58.7-62.8-68.300109F117 A119 V127 E138 G139 I141 Y153F117-M129 HydrophobicContact CB-CE 4Å; F117-M129 HydrophobicContact CG-CE 4.31Å; A119-M129 HydrophobicContact CB-SD 3.9Å; V127-M129 HydrophobicContact CG1-SD 4.4Å; M129-E138 PolarHBondContact O-N 3.23Å; M129-G139 PolarHBondContact N-O 2.81Å; M129-I141 HydrophobicContact SD-CD1 4.4Å; M129-Y153 WeakPolarHBondContact CE-OH 3.45Å
130I98.3Very high96Very high6 Ų642.2 Ų42.23%0.03123%0.225CC..EExtended strand (participates in β ladder)trans-101.7124.8-177.2-47.8-50.6000108.7I85 Y99 F117 L118 T120 N128 V132 Q136 K137I85-I130 HydrophobicContact CD1-CG1 4.42Å; Y99-I130 HydrophobicContact CD1-CD1 4.26Å; Y99-I130 HydrophobicContact CD1-CG1 4.28Å; Y99-I130 HydrophobicContact CD2-CD1 4.04Å; Y99-I130 HydrophobicContact CD2-CG1 4.48Å; Y99-I130 HydrophobicContact CD2-CG2 3.97Å; Y99-I130 HydrophobicContact CE1-CD1 3.78Å; Y99-I130 HydrophobicContact CE1-CG1 4.2Å; Y99-I130 HydrophobicContact CE2-CD1 3.54Å; Y99-I130 HydrophobicContact CE2-CG1 4.41Å; Y99-I130 HydrophobicContact CG-CD1 4.38Å; Y99-I130 HydrophobicContact CG-CG1 4.41Å; Y99-I130 HydrophobicContact CG-CG2 4.07Å; F117-I130 CarbonylContact C-O 3.53Å; F117-I130 VanDerWaalsContact CA-O 3.3Å; F117-I130 WeakPolarHBondContact CA-O 3.3Å; L118-I130 HydrophobicContact CB-CB 4.46Å; L118-I130 PolarHBondContact N-O 3.13Å; L118-I130 PolarHBondContact O-N 3.09Å; T120-I130 HydrophobicContact CG2-CG1 4.5Å; N128-I130 HydrophobicContact CB-CD1 4.26Å; I130-V132 PolarHBondContact O-N 3.05Å; I130-Q136 WeakPolarHBondContact CA-O 3.33Å; I130-K137 HydrophobicContact CD1-CB 3.75Å; I130-K137 HydrophobicContact CD1-CG 4.26Å
131N98.3Very high95.7Very high24 Ų2443.7 Ų43.713%0.12823%0.233CC..EExtended strand (participates in β ladder)trans-74.3125.3173.1174.9-48.6000109.7F117 Q133 T134 A135 Q136 E138F117-N131 HydrophobicContact CD1-CB 4.41Å; F117-N131 HydrophobicContact CE1-CB 4.23Å; N131-Q133 VanDerWaalsContact C-N 3.31Å; N131-Q133 PolarHBondContact O-N 3.46Å; N131-Q133 WeakPolarHBondContact OD1-CA 3.36Å; N131-Q133 WeakPolarHBondContact OD1-CB 3.27Å; N131-Q133 PolarHBondContact OD1-N 3.03Å; N131-T134 WeakPolarHBondContact CB-OG1 3.37Å; N131-T134 PolarHBondContact O-N 3.39Å; N131-T134 PolarHBondContact OD1-N 3.12Å; N131-T134 PolarHBondContact OD1-OG1 3.31Å; N131-A135 VanDerWaalsContact O-CA 3.24Å; N131-A135 WeakPolarHBondContact O-CA 2.94Å; N131-A135 PolarHBondContact O-N 2.84Å; N131-Q136 PolarHBondContact N-O 2.87Å; N131-E138 HydrophobicContact CB-CG 3.7Å; N131-E138 WeakPolarHBondContact CB-OE1 3.39Å; N131-E138 VanDerWaalsContact ND2-CD 3.34Å; N131-E138 PolarHBondContact ND2-OE1 3.37Å; N131-E138 PolarHBondContact ND2-OE2 2.87Å
132V98.3Very high95.6Very high16 Ų1649.4 Ų49.410%0.09726%0.259CS..THydrogen-bonded Turntrans-67.2-33.3-173.7175.10000111.6L75 L87 K97 F111 R116 L118 I130L75-V132 HydrophobicContact CD1-CG1 4.02Å; L87-V132 HydrophobicContact CD1-CG1 4Å; K97-V132 VanDerWaalsContact CD-O 3.3Å; K97-V132 WeakPolarHBondContact CD-O 3.23Å; F111-V132 HydrophobicContact CD1-CG2 4.03Å; F111-V132 HydrophobicContact CE1-CG1 4.22Å; F111-V132 HydrophobicContact CE1-CG2 3.71Å; R116-V132 WeakPolarHBondContact O-CG2 3.28Å; R116-V132 PolarHBondContact O-N 2.71Å; L118-V132 HydrophobicContact CB-CG2 4.33Å; I130-V132 PolarHBondContact O-N 3.05Å
133Q97.5Very high95.3Very high158 Ų15849.7 Ų49.774%0.73826%0.261SS*.THydrogen-bonded Turntrans-77-37.4180-174.31794.200112.5K97 N131K97-Q133 WeakPolarHBondContact CE-O 3.48Å; K97-Q133 PolarHBondContact NZ-O 3.01Å; N131-Q133 VanDerWaalsContact C-N 3.31Å; N131-Q133 PolarHBondContact O-N 3.46Å; N131-Q133 WeakPolarHBondContact OD1-CA 3.36Å; N131-Q133 WeakPolarHBondContact OD1-CB 3.27Å; N131-Q133 PolarHBondContact OD1-N 3.03Å
134T97.3Very high94.6Very high66 Ų6652.2 Ų52.241%0.40527%0.273SS..THydrogen-bonded Turntrans-93.6-20.2-178.1620000112.5N131 Q136N131-T134 WeakPolarHBondContact CB-OG1 3.37Å; N131-T134 PolarHBondContact O-N 3.39Å; N131-T134 PolarHBondContact OD1-N 3.12Å; N131-T134 PolarHBondContact OD1-OG1 3.31Å; T134-Q136 PolarHBondContact O-N 3.07Å; T134-Q136 PolarHBondContact OG1-N 2.84Å
135A96.8Very high93.7Very high6 Ų650.5 Ų50.55%0.0527%0.268CS..THydrogen-bonded Turntrans51.842.7-166.900000112K97 N131K97-A135 HydrophobicContact CB-CB 3.83Å; K97-A135 HydrophobicContact CD-CB 3.9Å; K97-A135 HydrophobicContact CG-CB 4.32Å; N131-A135 VanDerWaalsContact O-CA 3.24Å; N131-A135 WeakPolarHBondContact O-CA 2.94Å; N131-A135 PolarHBondContact O-N 2.84Å
136Q96.7Very high93.5Very high123 Ų12357.3 Ų57.358%0.57530%0.298SS*.EExtended strand (participates in β ladder)trans-125.4147.2177.7-64.4-62.7-51.700110I130 N131 T134 E138I130-Q136 WeakPolarHBondContact CA-O 3.33Å; N131-Q136 PolarHBondContact N-O 2.87Å; T134-Q136 PolarHBondContact O-N 3.07Å; T134-Q136 PolarHBondContact OG1-N 2.84Å; Q136-E138 PolarHBondContact O-N 3.04Å
137K97Very high93.6Very high91 Ų9158.3 Ų58.340%0.39630%0.3SS..EExtended strand (participates in β ladder)trans-68.3119.5170.4176.5177167170.70108.9Y99 N128 I130Y99-K137 HydrophobicContact CE2-CB 4.12Å; N128-K137 HydrophobicContact CB-CD 4.36Å; N128-K137 WeakPolarHBondContact OD1-CE 3.42Å; N128-K137 PolarHBondContact OD1-NZ 3.05Å; I130-K137 HydrophobicContact CD1-CB 3.75Å; I130-K137 HydrophobicContact CD1-CG 4.26Å
138E96.3Very high93.6Very high107 Ų10758.2 Ų58.250%0.530%0.3SS..EExtended strand (participates in β ladder)trans-102.1-17.7177.6-70.2-166175.400112.9F117 M129 N131 Q136F117-E138 HydrophobicContact CE1-CB 4.35Å; F117-E138 VanDerWaalsContact CE1-OE2 3.23Å; F117-E138 WeakPolarHBondContact CE1-OE2 3.12Å; M129-E138 PolarHBondContact O-N 3.23Å; N131-E138 HydrophobicContact CB-CG 3.7Å; N131-E138 WeakPolarHBondContact CB-OE1 3.39Å; N131-E138 VanDerWaalsContact ND2-CD 3.34Å; N131-E138 PolarHBondContact ND2-OE1 3.37Å; N131-E138 PolarHBondContact ND2-OE2 2.87Å; Q136-E138 PolarHBondContact O-N 3.04Å
139G94Very high93.6Very high28 Ų2860.3 Ų60.329%0.28931%0.308SS..EExtended strand (participates in β ladder)trans-169.5175.717800000112.9M129M129-G139 PolarHBondContact N-O 2.81Å
140S94.1Very high93.6Very high69 Ų6959.3 Ų59.348%0.48330%0.304SS..EExtended strand (participates in β ladder)trans-147.7143.8171.951.70000111V127V127-S140 CarbonylContact O-C 3.53Å; V127-S140 WeakPolarHBondContact O-CA 3.32Å
141I93.2Very high93.6Very high31 Ų3159.8 Ų59.816%0.15931%0.306CS..EExtended strand (participates in β ladder)trans-106.1121.7173.4-56.6163.5000106.6C126 V127 M129 L143 C172 L174C126-I141 CarbonylContact C-O 3.57Å; C126-I141 WeakPolarHBondContact CA-O 3.3Å; V127-I141 HydrophobicContact CB-CB 4.33Å; V127-I141 PolarHBondContact N-O 2.97Å; V127-I141 PolarHBondContact O-N 2.92Å; M129-I141 HydrophobicContact SD-CD1 4.4Å; I141-L143 HydrophobicContact CG2-CD2 4.09Å; I141-C172 HydrophobicContact CG2-CB 4.38Å; I141-C172 VanDerWaalsContact CG2-SG 3.59Å; I141-L174 HydrophobicContact CD1-CD2 3.31Å
142Q92.5Very high93.6Very high119 Ų11959.3 Ų59.356%0.55631%0.306SS*.EExtended strand (participates in β ladder)trans-84.6120.7172.9-175.867.163.600108.7T124 G125 C126T124-Q142 PolarHBondContact O-NE2 2.91Å; G125-Q142 PolarHBondContact O-NE2 2.8Å; C126-Q142 PolarHBondContact SG-OE1 3.41Å
143L88.7Confident93.6Very high7 Ų760 Ų604%0.03731%0.307CS..  trans-95.4154.9169-53.7173.7000109.3G125 V127 I141 G145 V148 A162 V179G125-L143 WeakPolarHBondContact O-CA 3.12Å; G125-L143 VanDerWaalsContact O-CB 3.29Å; G125-L143 WeakPolarHBondContact O-CB 3.27Å; G125-L143 PolarHBondContact O-N 2.83Å; V127-L143 HydrophobicContact CG2-CD1 3.66Å; V127-L143 HydrophobicContact CG2-CG 4.19Å; I141-L143 HydrophobicContact CG2-CD2 4.09Å; L143-G145 PolarHBondContact O-N 2.92Å; L143-V148 HydrophobicContact CD1-CG2 4.13Å; L143-A162 HydrophobicContact CD1-CB 3.3Å; L143-V179 HydrophobicContact CD2-CG1 4.16Å; L143-V179 HydrophobicContact CD2-CG2 4.28Å
144E78.1Confident93.7Very high135 Ų13553 Ų5363%0.63127%0.274SS*.SBendtrans-73.5107.5163.4-69.4-175.2-179.900107.6L168 F181E144-L168 HydrophobicContact CB-CD2 4.49Å; E144-L168 WeakPolarHBondContact O-CD2 3.44Å; E144-F181 HydrophobicContact CB-CE1 3.64Å; E144-F181 HydrophobicContact CB-CE2 4.41Å; E144-F181 HydrophobicContact CB-CZ 3.53Å; E144-F181 HydrophobicContact CG-CE1 4.13Å; E144-F181 HydrophobicContact CG-CE2 4.07Å; E144-F181 HydrophobicContact CG-CZ 3.46Å; E144-F181 VanDerWaalsContact CG-CZ 3.46Å
145G73.7Confident93.6Very high30 Ų3053.3 Ų53.331%0.30928%0.28SS..SBendtrans168.2179.2-18000000114.1L143L143-G145 PolarHBondContact O-N 2.92Å
146K89.1Confident93.6Very high143 Ų14358.5 Ų58.562%0.62231%0.306SS*.SBendtrans-101.1-164.3164.6-67-175.3-180-1760108V148 I165 N166K146-V148 PolarHBondContact O-N 2.59Å; K146-I165 HydrophobicContact CB-CG2 3.4Å; K146-I165 VanDerWaalsContact CB-CG2 3.4Å; K146-N166 PolarHBondContact N-OD1 3.18Å
147F95.5Very high93.6Very high37 Ų3753.7 Ų53.716%0.16229%0.29CS..  trans-21.9114174.8-140.3-44.6000115.5A104 W107 S122 H123 Y149 T164 I165A104-F147 HydrophobicContact CB-CZ 4.5Å; W107-F147 HydrophobicContact CB-CE1 3.68Å; W107-F147 HydrophobicContact CB-CZ 4.4Å; W107-F147 AromaticContact CD2-CE1 3.6Å; W107-F147 HydrophobicContact CD2-CE1 3.6Å; W107-F147 AromaticContact CD2-CZ 3.8Å; W107-F147 HydrophobicContact CD2-CZ 3.8Å; W107-F147 AromaticContact CE3-CE1 3.74Å; W107-F147 HydrophobicContact CE3-CE1 3.74Å; W107-F147 AromaticContact CE3-CZ 3.43Å; W107-F147 HydrophobicContact CE3-CZ 3.43Å; W107-F147 VanDerWaalsContact CE3-CZ 3.43Å; W107-F147 HydrophobicContact CG-CD1 4.47Å; W107-F147 AromaticContact CG-CE1 3.57Å; W107-F147 HydrophobicContact CG-CE1 3.57Å; W107-F147 HydrophobicContact CG-CZ 4.23Å; W107-F147 AromaticContact CZ3-CZ 3.99Å; W107-F147 HydrophobicContact CZ3-CZ 3.99Å; S122-F147 WeakPolarHBondContact O-CA 3.32Å; H123-F147 HydrophobicContact CB-CD1 4.35Å; H123-F147 HydrophobicContact CB-CD2 3.54Å; H123-F147 HydrophobicContact CB-CE1 4.32Å; H123-F147 HydrophobicContact CB-CE2 3.54Å; H123-F147 HydrophobicContact CB-CG 3.96Å; H123-F147 HydrophobicContact CB-CZ 3.94Å; H123-F147 PolarHBondContact O-N 3.2Å; F147-Y149 HydrophobicContact CB-CD1 4.23Å; F147-Y149 HydrophobicContact CB-CE1 3.87Å; F147-Y149 AromaticContact CD1-CD1 3.58Å; F147-Y149 HydrophobicContact CD1-CD1 3.58Å; F147-Y149 AromaticContact CD1-CE1 3.53Å; F147-Y149 HydrophobicContact CD1-CE1 3.53Å; F147-Y149 HydrophobicContact CD2-CE1 4.08Å; F147-Y149 HydrophobicContact CE1-CD1 4.2Å; F147-Y149 HydrophobicContact CE1-CE1 4.1Å; F147-Y149 AromaticContact CG-CD1 4Å; F147-Y149 HydrophobicContact CG-CD1 4Å; F147-Y149 AromaticContact CG-CE1 3.54Å; F147-Y149 HydrophobicContact CG-CE1 3.54Å; F147-Y149 PolarHBondContact O-N 3.06Å; F147-T164 CarbonylContact O-C 3.53Å; F147-T164 VanDerWaalsContact O-CA 3.28Å; F147-T164 WeakPolarHBondContact O-CA 3.35Å; F147-I165 HydrophobicContact CB-CB 3.98Å; F147-I165 HydrophobicContact CB-CD1 4.49Å; F147-I165 HydrophobicContact CB-CG2 3.69Å; F147-I165 PolarHBondContact O-N 2.98Å
148V96.8Very high93.6Very high0 Ų051 Ų510%028%0.283CS..EExtended strand (participates in β ladder)trans-81.1111.6173.9-176.50000109.1S122 V127 L143 K146 L151 A162 T164S122-V148 PolarHBondContact O-N 3.27Å; V127-V148 HydrophobicContact CG2-CG1 4.49Å; L143-V148 HydrophobicContact CD1-CG2 4.13Å; K146-V148 PolarHBondContact O-N 2.59Å; V148-L151 HydrophobicContact CG1-CD2 3.89Å; V148-L151 HydrophobicContact CG1-CG 4.13Å; V148-A162 HydrophobicContact CG1-CB 4.25Å; V148-T164 HydrophobicContact CG2-CG2 4.49Å
149Y96.4Very high93.7Very high46 Ų4648.4 Ų48.418%0.1827%0.27CS..EExtended strand (participates in β ladder)trans-95.9-28.6-177.7-79.7-3.7000113.4W107 T108 F147 G163 I165 P188 V189W107-Y149 AromaticContact NE1-CD1 3.84Å; T108-Y149 WeakPolarHBondContact CB-O 3.47Å; F147-Y149 HydrophobicContact CB-CD1 4.23Å; F147-Y149 HydrophobicContact CB-CE1 3.87Å; F147-Y149 AromaticContact CD1-CD1 3.58Å; F147-Y149 HydrophobicContact CD1-CD1 3.58Å; F147-Y149 AromaticContact CD1-CE1 3.53Å; F147-Y149 HydrophobicContact CD1-CE1 3.53Å; F147-Y149 HydrophobicContact CD2-CE1 4.08Å; F147-Y149 HydrophobicContact CE1-CD1 4.2Å; F147-Y149 HydrophobicContact CE1-CE1 4.1Å; F147-Y149 AromaticContact CG-CD1 4Å; F147-Y149 HydrophobicContact CG-CD1 4Å; F147-Y149 AromaticContact CG-CE1 3.54Å; F147-Y149 HydrophobicContact CG-CE1 3.54Å; F147-Y149 PolarHBondContact O-N 3.06Å; Y149-G163 PolarHBondContact N-O 3.35Å; Y149-I165 HydrophobicContact CD2-CB 4.43Å; Y149-I165 HydrophobicContact CE1-CB 4.41Å; Y149-I165 HydrophobicContact CE2-CB 3.98Å; Y149-I165 HydrophobicContact CE2-CD1 4.36Å; Y149-I165 HydrophobicContact CE2-CG1 3.84Å; Y149-I165 VanDerWaalsContact OH-CD1 3.24Å; Y149-I165 WeakPolarHBondContact OH-CD1 3.4Å; Y149-P188 HydrophobicContact CD2-CB 3.97Å; Y149-P188 HydrophobicContact CE2-CB 3.83Å; Y149-P188 HydrophobicContact CE2-CG 4.42Å; Y149-V189 WeakPolarHBondContact CB-O 3.3Å
150X97.6Very high93.9Very high4 Ų447.3 Ų47.33%0.03326%0.257CS..EExtended strand (participates in β ladder)trans-134142.4-17500000111.3A162 G163 V192A150-A162 CarbonylContact O-C 3.44Å; A150-A162 VanDerWaalsContact O-CA 3.27Å; A150-A162 WeakPolarHBondContact O-CA 3.44Å; A150-G163 PolarHBondContact N-O 2.81Å; A150-G163 VanDerWaalsContact N-O 3.15Å; A150-G163 PolarHBondContact O-N 2.79Å; A150-V192 HydrophobicContact CB-CG1 4.38Å; A150-V192 HydrophobicContact CB-CG2 3.95Å
151L98.1Very high94.1Very high15 Ų1544 Ų448%0.07923%0.234CC..EExtended strand (participates in β ladder)trans-136.1146.4172.2-70.9177.2000110.1T108 A110 A119 V127 V148 L160 A161 A162T108-L151 HydrophobicContact CG2-CB 3.98Å; T108-L151 HydrophobicContact CG2-CD1 3.78Å; T108-L151 HydrophobicContact CG2-CG 3.55Å; A110-L151 HydrophobicContact CB-CB 4.26Å; A119-L151 HydrophobicContact CB-CD1 3.93Å; V127-L151 HydrophobicContact CG1-CD1 3.89Å; V127-L151 HydrophobicContact CG1-CD2 4.21Å; V127-L151 HydrophobicContact CG2-CD2 3.8Å; V148-L151 HydrophobicContact CG1-CD2 3.89Å; V148-L151 HydrophobicContact CG1-CG 4.13Å; L151-L160 HydrophobicContact CD2-CD2 3.91Å; L151-L160 HydrophobicContact CD2-CG 4.2Å; L151-A161 WeakPolarHBondContact CA-O 3.44Å; L151-A162 HydrophobicContact CD2-CB 3.79Å
152A98.4Very high94.3Very high15 Ų1542.6 Ų42.612%0.12423%0.227CC..EExtended strand (participates in β ladder)trans-150.6134.816800000110.1L160 A161 V192 F194A152-L160 CarbonylContact O-C 3.58Å; A152-L160 WeakPolarHBondContact O-CA 3.35Å; A152-L160 WeakPolarHBondContact O-CD1 3.36Å; A152-A161 PolarHBondContact N-O 2.78Å; A152-A161 PolarHBondContact O-N 2.88Å; A152-V192 HydrophobicContact CB-CG2 3.95Å; A152-F194 HydrophobicContact CB-CD2 4.09Å; A152-F194 VanDerWaalsContact O-CE2 3.31Å; A152-F194 WeakPolarHBondContact O-CE2 3.49Å
153Y98.4Very high94.5Very high29 Ų2937 Ų3711%0.11420%0.201CC..EExtended strand (participates in β ladder)trans-82.7145167.5-80-88.2000110.6A110 F111 A119 M129 L160 L174 F194A110-Y153 HydrophobicContact CB-CD2 3.98Å; A110-Y153 HydrophobicContact CB-CE2 4.19Å; A110-Y153 WeakPolarHBondContact O-CE2 3.47Å; F111-Y153 VanDerWaalsContact O-CD2 3.22Å; F111-Y153 WeakPolarHBondContact O-CD2 3.27Å; A119-Y153 HydrophobicContact CB-CE2 3.81Å; M129-Y153 WeakPolarHBondContact CE-OH 3.45Å; Y153-L160 HydrophobicContact CD1-CD1 3.86Å; Y153-L160 HydrophobicContact CD2-CD1 3.58Å; Y153-L160 HydrophobicContact CE1-CD1 3.94Å; Y153-L160 HydrophobicContact CE2-CD1 3.62Å; Y153-L160 HydrophobicContact CG-CD1 3.7Å; Y153-L174 HydrophobicContact CD1-CD1 4.01Å; Y153-L174 HydrophobicContact CE1-CD1 3.48Å; Y153-L174 VanDerWaalsContact CE1-CD1 3.48Å; Y153-F194 VanDerWaalsContact C-CD2 3.48Å; Y153-F194 WeakPolarHBondContact O-CD2 3.09Å
154I98.1Very high94.9Very high11 Ų1136.6 Ų36.66%0.05620%0.199CC..  trans-70.7154.5160.9-163169.1000109.3P113 D156 G157 K159 F194 G198 V215P113-I154 WeakPolarHBondContact CG-O 3.45Å; I154-D156 VanDerWaalsContact C-N 3.3Å; I154-D156 WeakPolarHBondContact CG2-OD1 3.33Å; I154-D156 PolarHBondContact O-N 3.02Å; I154-G157 PolarHBondContact O-N 2.88Å; I154-K159 HydrophobicContact CB-CB 4.26Å; I154-K159 HydrophobicContact CG2-CB 3.75Å; I154-K159 VanDerWaalsContact CG2-N 3.26Å; I154-K159 WeakPolarHBondContact CG2-O 3.43Å; I154-K159 PolarHBondContact N-O 2.88Å; I154-F194 HydrophobicContact CB-CD1 4.36Å; I154-F194 HydrophobicContact CB-CD2 4.1Å; I154-F194 HydrophobicContact CB-CE1 4.37Å; I154-F194 HydrophobicContact CB-CE2 4.09Å; I154-F194 HydrophobicContact CB-CG 4.22Å; I154-F194 HydrophobicContact CB-CZ 4.23Å; I154-F194 HydrophobicContact CD1-CD1 4.41Å; I154-F194 HydrophobicContact CD1-CE1 4.38Å; I154-F194 HydrophobicContact CG1-CD1 4.23Å; I154-F194 HydrophobicContact CG1-CE1 4.49Å; I154-F194 HydrophobicContact CG1-CG 4.33Å; I154-G198 WeakPolarHBondContact CD1-O 3.37Å; I154-V215 HydrophobicContact CD1-CG1 4.33Å
155S96.2Very high95.7Very high74 Ų7433 Ų3352%0.51718%0.183SC..THydrogen-bonded Turntrans-61.1-30.7-170.753.20000115.3P113 G157 P196P113-S155 WeakPolarHBondContact CB-O 3.38Å; P113-S155 WeakPolarHBondContact CG-O 3.41Å; S155-G157 VanDerWaalsContact C-N 3.31Å; S155-P196 PolarHBondContact OG-O 3.16Å
156D96.4Very high96.7Very high114 Ų11435.3 Ų35.361%0.6119%0.189SC*.THydrogen-bonded Turntrans-83.5-5.4175.96913.9000113.8I154 S158I154-D156 VanDerWaalsContact C-N 3.3Å; I154-D156 WeakPolarHBondContact CG2-OD1 3.33Å; I154-D156 PolarHBondContact O-N 3.02Å; D156-S158 PolarHBondContact O-N 2.97Å; D156-S158 WeakPolarHBondContact OD1-CB 3.42Å; D156-S158 PolarHBondContact OD1-N 3.4Å; D156-S158 PolarHBondContact OD1-OG 2.86Å; D156-S158 PolarHBondContact OD2-OG 2.84Å
157G97Very high97Very high23 Ų2328.6 Ų28.624%0.23716%0.16CC..SBendtrans74.57.7179.800000114.6I154 S155 L174I154-G157 PolarHBondContact O-N 2.88Å; S155-G157 VanDerWaalsContact C-N 3.31Å; G157-L174 WeakPolarHBondContact O-CD1 3.35Å
158S96.9Very high97Very high34 Ų3428.4 Ų28.424%0.23816%0.16CC..SBendtrans-76.2-24.1-179.966.60000113.6D156 L174D156-S158 PolarHBondContact O-N 2.97Å; D156-S158 WeakPolarHBondContact OD1-CB 3.42Å; D156-S158 PolarHBondContact OD1-N 3.4Å; D156-S158 PolarHBondContact OD1-OG 2.86Å; D156-S158 PolarHBondContact OD2-OG 2.84Å; S158-L174 WeakPolarHBondContact O-CB 3.3Å; S158-L174 PolarHBondContact O-N 2.99Å
159K97.9Very high97Very high52 Ų5228.4 Ų28.423%0.22616%0.16CC..EExtended strand (participates in β ladder)trans-135.2151.7-173.7-67169.3177.448.80112.6I154 I171 C172 D173 V215I154-K159 HydrophobicContact CB-CB 4.26Å; I154-K159 HydrophobicContact CG2-CB 3.75Å; I154-K159 VanDerWaalsContact CG2-N 3.26Å; I154-K159 WeakPolarHBondContact CG2-O 3.43Å; I154-K159 PolarHBondContact N-O 2.88Å; K159-I171 HydrophobicContact CB-CG2 4.03Å; K159-I171 HydrophobicContact CD-CG2 3.98Å; K159-I171 HydrophobicContact CG-CG2 4.22Å; K159-C172 CarbonylContact C-O 3.51Å; K159-C172 WeakPolarHBondContact CA-O 3.31Å; K159-C172 WeakPolarHBondContact CB-O 3.46Å; K159-D173 HydrophobicContact CG-CB 4.43Å; K159-D173 IonicContact NZ-OD2 3.6Å; K159-D173 PolarHBondContact NZ-OD2 2.8Å; K159-V215 HydrophobicContact CD-CG1 4.28Å
160L98.1Very high97Very high5 Ų526.3 Ų26.33%0.02615%0.152CC..EExtended strand (participates in β ladder)trans-127.4123.8173.5-171.875.9000109.5A119 V127 L151 A152 Y153 C172 L174A119-L160 HydrophobicContact CB-CD1 4.36Å; A119-L160 HydrophobicContact CB-CD2 4.1Å; V127-L160 HydrophobicContact CB-CD2 4.43Å; V127-L160 HydrophobicContact CG1-CD2 3.66Å; V127-L160 HydrophobicContact CG2-CD2 4.45Å; L151-L160 HydrophobicContact CD2-CD2 3.91Å; L151-L160 HydrophobicContact CD2-CG 4.2Å; A152-L160 CarbonylContact O-C 3.58Å; A152-L160 WeakPolarHBondContact O-CA 3.35Å; A152-L160 WeakPolarHBondContact O-CD1 3.36Å; Y153-L160 HydrophobicContact CD1-CD1 3.86Å; Y153-L160 HydrophobicContact CD2-CD1 3.58Å; Y153-L160 HydrophobicContact CE1-CD1 3.94Å; Y153-L160 HydrophobicContact CE2-CD1 3.62Å; Y153-L160 HydrophobicContact CG-CD1 3.7Å; L160-C172 PolarHBondContact N-O 3.34Å; L160-C172 PolarHBondContact O-N 2.75Å; L160-L174 HydrophobicContact CB-CD1 4.29Å; L160-L174 HydrophobicContact CB-CD2 4.1Å; L160-L174 HydrophobicContact CB-CG 4.4Å
161A98.2Very high97Very high0 Ų026.3 Ų26.30%015%0.152CC..EExtended strand (participates in β ladder)trans-88.8145.917000000110.3L151 A152 S170 V192 F194 L201L151-A161 WeakPolarHBondContact CA-O 3.44Å; A152-A161 PolarHBondContact N-O 2.78Å; A152-A161 PolarHBondContact O-N 2.88Å; A161-S170 CarbonylContact C-O 3.52Å; A161-S170 VanDerWaalsContact CA-O 3.23Å; A161-S170 WeakPolarHBondContact CA-O 3.49Å; A161-V192 HydrophobicContact CB-CG2 4.09Å; A161-F194 HydrophobicContact CB-CD2 4.29Å; A161-F194 HydrophobicContact CB-CE2 3.41Å; A161-F194 VanDerWaalsContact CB-CE2 3.41Å; A161-F194 HydrophobicContact CB-CZ 3.6Å; A161-L201 HydrophobicContact CB-CD1 3.56Å; A161-L201 HydrophobicContact CB-CD2 3.76Å; A161-L201 HydrophobicContact CB-CG 4.34Å
162A97.5Very high96.9Very high2 Ų225.8 Ų25.82%0.01715%0.149CC..EExtended strand (participates in β ladder)trans-135.5139.9176.200000111.6L143 V148 X150 L151 V169 S170L143-A162 HydrophobicContact CD1-CB 3.3Å; V148-A162 HydrophobicContact CG1-CB 4.25Å; A150-A162 CarbonylContact O-C 3.44Å; A150-A162 VanDerWaalsContact O-CA 3.27Å; A150-A162 WeakPolarHBondContact O-CA 3.44Å; L151-A162 HydrophobicContact CD2-CB 3.79Å; A162-V169 WeakPolarHBondContact O-CA 3.35Å; A162-S170 PolarHBondContact N-O 3.49Å; A162-S170 PolarHBondContact O-N 2.89Å
163G97.3Very high96.8Very high0 Ų026.2 Ų26.20%015%0.15CC..EExtended strand (participates in β ladder)trans-115.4136.6171.500000110.7Y149 X150Y149-G163 PolarHBondContact N-O 3.35Å; A150-G163 PolarHBondContact N-O 2.81Å; A150-G163 VanDerWaalsContact N-O 3.15Å; A150-G163 PolarHBondContact O-N 2.79Å
164T96.5Very high96.7Very high0 Ų027.5 Ų27.50%016%0.158CC..EExtended strand (participates in β ladder)trans-120.8161.9-172.961.10000113F147 V148 N166 G167 L168 V189F147-T164 CarbonylContact O-C 3.53Å; F147-T164 VanDerWaalsContact O-CA 3.28Å; F147-T164 WeakPolarHBondContact O-CA 3.35Å; V148-T164 HydrophobicContact CG2-CG2 4.49Å; T164-N166 WeakPolarHBondContact CB-OD1 3.34Å; T164-N166 PolarHBondContact O-N 3.28Å; T164-N166 PolarHBondContact OG1-OD1 3.11Å; T164-G167 PolarHBondContact O-N 3.45Å; T164-L168 PolarHBondContact N-O 3.28Å; T164-L168 WeakPolarHBondContact OG1-CA 3.46Å; T164-L168 VanDerWaalsContact OG1-CB 3.3Å; T164-L168 WeakPolarHBondContact OG1-CB 3.42Å; T164-L168 PolarHBondContact OG1-N 3.02Å; T164-L168 VanDerWaalsContact OG1-N 3.11Å; T164-L168 PolarHBondContact OG1-O 2.94Å; T164-V189 PolarHBondContact O-N 3.25Å
165I96Very high96.5Very high58 Ų5835.5 Ų35.530%0.29720%0.195SC..THydrogen-bonded Turntrans-61.4-27.7178.3-167.6177.7000113.9K146 F147 Y149 G167 P188K146-I165 HydrophobicContact CB-CG2 3.4Å; K146-I165 VanDerWaalsContact CB-CG2 3.4Å; F147-I165 HydrophobicContact CB-CB 3.98Å; F147-I165 HydrophobicContact CB-CD1 4.49Å; F147-I165 HydrophobicContact CB-CG2 3.69Å; F147-I165 PolarHBondContact O-N 2.98Å; Y149-I165 HydrophobicContact CD2-CB 4.43Å; Y149-I165 HydrophobicContact CE1-CB 4.41Å; Y149-I165 HydrophobicContact CE2-CB 3.98Å; Y149-I165 HydrophobicContact CE2-CD1 4.36Å; Y149-I165 HydrophobicContact CE2-CG1 3.84Å; Y149-I165 VanDerWaalsContact OH-CD1 3.24Å; Y149-I165 WeakPolarHBondContact OH-CD1 3.4Å; I165-G167 PolarHBondContact O-N 3.02Å; I165-P188 HydrophobicContact CG1-CB 4.41Å; I165-P188 HydrophobicContact CG1-CG 3.95Å; I165-P188 WeakPolarHBondContact O-CA 3.1Å; I165-P188 WeakPolarHBondContact O-CD 3.23Å; I165-P188 VanDerWaalsContact O-CG 3.29Å; I165-P188 WeakPolarHBondContact O-CG 3.46Å
166N93.8Very high96.4Very high80 Ų8036.5 Ų36.543%0.42820%0.198SC..THydrogen-bonded Turntrans-86.68.1176.260.1-57.1000113.1K146 T164K146-N166 PolarHBondContact N-OD1 3.18Å; T164-N166 WeakPolarHBondContact CB-OD1 3.34Å; T164-N166 PolarHBondContact O-N 3.28Å; T164-N166 PolarHBondContact OG1-OD1 3.11Å
167G95.8Very high96.1Very high1 Ų133.4 Ų33.41%0.0119%0.194CC..SBendtrans87.10.9174.100000115.4T164 I165 H185 T187 V189T164-G167 PolarHBondContact O-N 3.45Å; I165-G167 PolarHBondContact O-N 3.02Å; G167-H185 CarbonylContact C-O 3.56Å; G167-H185 VanDerWaalsContact CA-O 3.31Å; G167-H185 WeakPolarHBondContact CA-O 3.38Å; G167-H185 PolarHBondContact O-N 2.92Å; G167-T187 WeakPolarHBondContact CA-O 3.48Å; G167-V189 WeakPolarHBondContact O-CG2 3.26Å
168L95.7Very high96Very high34 Ų3435.5 Ų35.518%0.17821%0.205CC..  trans-71.4135.2177.3-169.367.4000110.6E144 T164 F181E144-L168 HydrophobicContact CB-CD2 4.49Å; E144-L168 WeakPolarHBondContact O-CD2 3.44Å; T164-L168 PolarHBondContact N-O 3.28Å; T164-L168 WeakPolarHBondContact OG1-CA 3.46Å; T164-L168 VanDerWaalsContact OG1-CB 3.3Å; T164-L168 WeakPolarHBondContact OG1-CB 3.42Å; T164-L168 PolarHBondContact OG1-N 3.02Å; T164-L168 VanDerWaalsContact OG1-N 3.11Å; T164-L168 PolarHBondContact OG1-O 2.94Å; L168-F181 HydrophobicContact CD1-CB 4.27Å; L168-F181 HydrophobicContact CD1-CD1 4.18Å; L168-F181 HydrophobicContact CD2-CD1 3.47Å; L168-F181 VanDerWaalsContact CD2-CD1 3.47Å; L168-F181 HydrophobicContact CD2-CE1 3.77Å; L168-F181 HydrophobicContact CD2-CG 4.5Å; L168-F181 HydrophobicContact CG-CD1 4.09Å
169V97.2Very high95.9Very high0 Ų036 Ų360%021%0.206CC..EExtended strand (participates in β ladder)trans-109.3129.3166.6-175.30000107.4A162 L182 V189 V192 L201A162-V169 WeakPolarHBondContact O-CA 3.35Å; V169-L182 HydrophobicContact CB-CB 4.19Å; V169-L182 HydrophobicContact CB-CD1 4.36Å; V169-L182 HydrophobicContact CG1-CD1 3.83Å; V169-L182 HydrophobicContact CG1-CG 4.45Å; V169-L182 WeakPolarHBondContact O-CB 3.37Å; V169-L182 PolarHBondContact O-N 3.4Å; V169-V189 HydrophobicContact CG2-CG1 4.2Å; V169-V189 HydrophobicContact CG2-CG2 3.78Å; V169-V192 HydrophobicContact CG1-CG1 4.34Å; V169-L201 HydrophobicContact CG1-CD2 3.69Å
170S96.3Very high95.7Very high1 Ų136.3 Ų36.31%0.00721%0.208CC..EExtended strand (participates in β ladder)trans-128.5149.2-179.4-51.30000110.7A161 A162 Q180 F181A161-S170 CarbonylContact C-O 3.52Å; A161-S170 VanDerWaalsContact CA-O 3.23Å; A161-S170 WeakPolarHBondContact CA-O 3.49Å; A162-S170 PolarHBondContact N-O 3.49Å; A162-S170 PolarHBondContact O-N 2.89Å; S170-Q180 CarbonylContact C-O 3.57Å; S170-Q180 VanDerWaalsContact CA-O 3.27Å; S170-Q180 WeakPolarHBondContact CA-O 3.35Å; S170-F181 VanDerWaalsContact OG-CD1 3.3Å; S170-F181 WeakPolarHBondContact OG-CD1 3.45Å
171I97.4Very high95.6Very high5 Ų539.8 Ų39.83%0.02622%0.223CC..EExtended strand (participates in β ladder)trans-120116.2169.2-57.6178000107.3K159 Q180 L182 F194 L201 V215K159-I171 HydrophobicContact CB-CG2 4.03Å; K159-I171 HydrophobicContact CD-CG2 3.98Å; K159-I171 HydrophobicContact CG-CG2 4.22Å; I171-Q180 PolarHBondContact N-O 2.83Å; I171-Q180 PolarHBondContact O-N 3.12Å; I171-L182 HydrophobicContact CD1-CD1 3.99Å; I171-L182 HydrophobicContact CG1-CD1 4.15Å; I171-F194 HydrophobicContact CD1-CE1 4.43Å; I171-F194 HydrophobicContact CG2-CZ 4.35Å; I171-L201 HydrophobicContact CD1-CD2 3.87Å; I171-L201 HydrophobicContact CG1-CD2 3.81Å; I171-V215 HydrophobicContact CD1-CB 4.46Å; I171-V215 HydrophobicContact CD1-CG1 4.2Å; I171-V215 HydrophobicContact CD1-CG2 4.34Å
172C96.9Very high95.4Very high3 Ų340 Ų402%0.0222%0.224CC..EExtended strand (participates in β ladder)trans-95.7129.5173.4-173.70000109.5I141 K159 L160 S178 V179I141-C172 HydrophobicContact CG2-CB 4.38Å; I141-C172 VanDerWaalsContact CG2-SG 3.59Å; K159-C172 CarbonylContact C-O 3.51Å; K159-C172 WeakPolarHBondContact CA-O 3.31Å; K159-C172 WeakPolarHBondContact CB-O 3.46Å; L160-C172 PolarHBondContact N-O 3.34Å; L160-C172 PolarHBondContact O-N 2.75Å; C172-S178 CarbonylContact C-O 3.49Å; C172-S178 WeakPolarHBondContact CA-O 3.01Å; C172-V179 HydrophobicContact CB-CG2 4.38Å
173D96.3Very high94.9Very high25 Ų2546.6 Ų46.613%0.13426%0.259CS..EExtended strand (participates in β ladder)trans-83.9121.1165.3-175.2-80.2000109.2K159 E175 T176 G177 S178K159-D173 HydrophobicContact CG-CB 4.43Å; K159-D173 IonicContact NZ-OD2 3.6Å; K159-D173 PolarHBondContact NZ-OD2 2.8Å; D173-E175 PolarHBondContact OD1-N 3.06Å; D173-T176 WeakPolarHBondContact CB-OG1 3.24Å; D173-T176 VanDerWaalsContact CG-OG1 3.3Å; D173-T176 WeakPolarHBondContact OD1-CB 3.5Å; D173-T176 WeakPolarHBondContact OD1-CG2 3.28Å; D173-T176 PolarHBondContact OD1-N 3.03Å; D173-T176 PolarHBondContact OD1-OG1 3.04Å; D173-G177 WeakPolarHBondContact O-CA 3.44Å; D173-G177 PolarHBondContact O-N 2.8Å; D173-S178 PolarHBondContact N-O 3.46Å
174L95.4Very high94.4Very high55 Ų5546.9 Ų46.929%0.28826%0.262SS..THydrogen-bonded Turntrans-82.8-17.3-169.6-62.2178.2000113.2I141 Y153 G157 S158 L160I141-L174 HydrophobicContact CD1-CD2 3.31Å; Y153-L174 HydrophobicContact CD1-CD1 4.01Å; Y153-L174 HydrophobicContact CE1-CD1 3.48Å; Y153-L174 VanDerWaalsContact CE1-CD1 3.48Å; G157-L174 WeakPolarHBondContact O-CD1 3.35Å; S158-L174 WeakPolarHBondContact O-CB 3.3Å; S158-L174 PolarHBondContact O-N 2.99Å; L160-L174 HydrophobicContact CB-CD1 4.29Å; L160-L174 HydrophobicContact CB-CD2 4.1Å; L160-L174 HydrophobicContact CB-CG 4.4Å
175E93.9Very high94.4Very high180 Ų18047.7 Ų47.784%0.84127%0.266SS*.THydrogen-bonded Turntrans-80.2-45.7174.1-177.2177.6-177.100110.6D173D173-E175 PolarHBondContact OD1-N 3.06Å
176T93.9Very high94.4Very high94 Ų9449.4 Ų49.458%0.57729%0.289SS*.THydrogen-bonded Turntrans-93-19.1-175.161.90000113.9D173 S178D173-T176 WeakPolarHBondContact CB-OG1 3.24Å; D173-T176 VanDerWaalsContact CG-OG1 3.3Å; D173-T176 WeakPolarHBondContact OD1-CB 3.5Å; D173-T176 WeakPolarHBondContact OD1-CG2 3.28Å; D173-T176 PolarHBondContact OD1-N 3.03Å; D173-T176 PolarHBondContact OD1-OG1 3.04Å; T176-S178 PolarHBondContact O-N 3.38Å; T176-S178 PolarHBondContact OG1-N 2.89Å; T176-S178 PolarHBondContact OG1-OG 2.9Å
177G90.6Very high94.5Very high50 Ų5047.7 Ų47.752%0.51528%0.281SS..  trans70.58.6-170.700000114D173D173-G177 WeakPolarHBondContact O-CA 3.44Å; D173-G177 PolarHBondContact O-N 2.8Å
178S93.9Very high94.6Very high67 Ų6748.9 Ų48.947%0.46929%0.289SS..  trans-74.4140.8179.3620000111.2C172 D173 T176C172-S178 CarbonylContact C-O 3.49Å; C172-S178 WeakPolarHBondContact CA-O 3.01Å; D173-S178 PolarHBondContact N-O 3.46Å; T176-S178 PolarHBondContact O-N 3.38Å; T176-S178 PolarHBondContact OG1-N 2.89Å; T176-S178 PolarHBondContact OG1-OG 2.9Å
179V94.8Very high94.7Very high43 Ų4347.2 Ų47.226%0.26128%0.28SS..EExtended strand (participates in β ladder)trans-116.1122.8179.7-174.30000109.3L143 C172 F181L143-V179 HydrophobicContact CD2-CG1 4.16Å; L143-V179 HydrophobicContact CD2-CG2 4.28Å; C172-V179 HydrophobicContact CB-CG2 4.38Å; V179-F181 HydrophobicContact CB-CE2 4.43Å; V179-F181 HydrophobicContact CB-CZ 4.07Å; V179-F181 HydrophobicContact CG1-CD1 4.12Å; V179-F181 HydrophobicContact CG1-CE1 3.52Å; V179-F181 HydrophobicContact CG1-CE2 4.17Å; V179-F181 HydrophobicContact CG1-CZ 3.53Å
180Q95.2Very high94.8Very high59 Ų5950.2 Ų50.228%0.27629%0.291SS..EExtended strand (participates in β ladder)trans-97.9124.6170.8-175.4-177.330.700109.2S170 I171 L182 D217 G218S170-Q180 CarbonylContact C-O 3.57Å; S170-Q180 VanDerWaalsContact CA-O 3.27Å; S170-Q180 WeakPolarHBondContact CA-O 3.35Å; I171-Q180 PolarHBondContact N-O 2.83Å; I171-Q180 PolarHBondContact O-N 3.12Å; Q180-L182 HydrophobicContact CG-CD2 4.04Å; Q180-D217 PolarHBondContact NE2-O 3.14Å; Q180-G218 VanDerWaalsContact NE2-N 3.2Å
181F94.5Very high94.9Very high78 Ų7850.5 Ų50.534%0.34229%0.293SS..EExtended strand (participates in β ladder)trans-95.2129.9176.1-61.2-66.1000110.6E144 L168 S170 V179E144-F181 HydrophobicContact CB-CE1 3.64Å; E144-F181 HydrophobicContact CB-CE2 4.41Å; E144-F181 HydrophobicContact CB-CZ 3.53Å; E144-F181 HydrophobicContact CG-CE1 4.13Å; E144-F181 HydrophobicContact CG-CE2 4.07Å; E144-F181 HydrophobicContact CG-CZ 3.46Å; E144-F181 VanDerWaalsContact CG-CZ 3.46Å; L168-F181 HydrophobicContact CD1-CB 4.27Å; L168-F181 HydrophobicContact CD1-CD1 4.18Å; L168-F181 HydrophobicContact CD2-CD1 3.47Å; L168-F181 VanDerWaalsContact CD2-CD1 3.47Å; L168-F181 HydrophobicContact CD2-CE1 3.77Å; L168-F181 HydrophobicContact CD2-CG 4.5Å; L168-F181 HydrophobicContact CG-CD1 4.09Å; S170-F181 VanDerWaalsContact OG-CD1 3.3Å; S170-F181 WeakPolarHBondContact OG-CD1 3.45Å; V179-F181 HydrophobicContact CB-CE2 4.43Å; V179-F181 HydrophobicContact CB-CZ 4.07Å; V179-F181 HydrophobicContact CG1-CD1 4.12Å; V179-F181 HydrophobicContact CG1-CE1 3.52Å; V179-F181 HydrophobicContact CG1-CE2 4.17Å; V179-F181 HydrophobicContact CG1-CZ 3.53Å
182L94.9Very high94.9Very high5 Ų550.5 Ų50.53%0.02629%0.293CS..EExtended strand (participates in β ladder)trans-104.3142.4177.9-45.9-177000109V169 I171 Q180 G184 L201 F213 G218V169-L182 HydrophobicContact CB-CB 4.19Å; V169-L182 HydrophobicContact CB-CD1 4.36Å; V169-L182 HydrophobicContact CG1-CD1 3.83Å; V169-L182 HydrophobicContact CG1-CG 4.45Å; V169-L182 WeakPolarHBondContact O-CB 3.37Å; V169-L182 PolarHBondContact O-N 3.4Å; I171-L182 HydrophobicContact CD1-CD1 3.99Å; I171-L182 HydrophobicContact CG1-CD1 4.15Å; Q180-L182 HydrophobicContact CG-CD2 4.04Å; L182-G184 PolarHBondContact O-N 3.23Å; L182-L201 HydrophobicContact CD1-CD2 3.9Å; L182-F213 HydrophobicContact CB-CD1 3.98Å; L182-F213 HydrophobicContact CB-CE1 3.85Å; L182-F213 HydrophobicContact CB-CZ 4.31Å; L182-F213 HydrophobicContact CD1-CB 3.9Å; L182-F213 HydrophobicContact CD1-CD1 3.93Å; L182-F213 HydrophobicContact CD1-CD2 3.92Å; L182-F213 HydrophobicContact CD1-CE1 4.42Å; L182-F213 HydrophobicContact CD1-CE2 4.44Å; L182-F213 HydrophobicContact CD1-CG 3.65Å; L182-F213 HydrophobicContact CG-CD1 4.44Å; L182-G218 VanDerWaalsContact CD2-CA 3.43Å
183D87Confident95Very high141 Ų14150.9 Ų50.975%0.75430%0.296SS*.  trans-69.981.4173.4-169.713.1000109.9K211D183-K211 PolarHBondContact O-NZ 3.38Å
184G87.2Confident95.1Very high5 Ų550.5 Ų50.55%0.05229%0.293CS..  trans-76.6-116.5-168.400000112.4L182 K211L182-G184 PolarHBondContact O-N 3.23Å; G184-K211 VanDerWaalsContact O-CD 3.32Å; G184-K211 WeakPolarHBondContact O-CD 3.36Å; G184-K211 VanDerWaalsContact O-CE 3.26Å; G184-K211 WeakPolarHBondContact O-CE 3.09Å; G184-K211 PolarHBondContact O-NZ 3.1Å
185H96.4Very high95.2Very high17 Ų1748 Ų488%0.07928%0.28CS..  trans-121.6162.3-171.6-66.2-97000110.8G167 T187 V189 S203 S205 D207G167-H185 CarbonylContact C-O 3.56Å; G167-H185 VanDerWaalsContact CA-O 3.31Å; G167-H185 WeakPolarHBondContact CA-O 3.38Å; G167-H185 PolarHBondContact O-N 2.92Å; H185-T187 VanDerWaalsContact C-N 3.28Å; H185-V189 HydrophobicContact CB-CG2 4.04Å; H185-S203 PolarHBondContact NE2-OG 2.95Å; H185-S205 WeakPolarHBondContact CB-OG 3.29Å; H185-S205 VanDerWaalsContact CG-CB 3.41Å; H185-S205 WeakPolarHBondContact ND1-CB 3.31Å; H185-D207 WeakPolarHBondContact CB-OD2 3.45Å; H185-D207 IonicContact CE1-OD1 3.96Å; H185-D207 IonicContact CE1-OD2 2.76Å; H185-D207 IonicContact CG-OD2 3.93Å; H185-D207 VanDerWaalsContact ND1-CG 3.33Å; H185-D207 IonicContact ND1-OD1 3.23Å; H185-D207 PolarHBondContact ND1-OD1 3.28Å; H185-D207 IonicContact ND1-OD2 3.45Å; H185-D207 PolarHBondContact ND1-OD2 2.84Å
186A94.4Very high95.4Very high95 Ų9542 Ų4279%0.78526%0.257SS*.SBendtrans-85-6.1174.600000113
187T97.1Very high95.6Very high43 Ų4340.8 Ų40.826%0.26425%0.247SC..SBendtrans-140.3168.8-171.360.50000109.1G167 H185 V189 S205 D207G167-T187 WeakPolarHBondContact CA-O 3.48Å; H185-T187 VanDerWaalsContact C-N 3.28Å; T187-V189 PolarHBondContact O-N 3.2Å; T187-S205 PolarHBondContact O-OG 2.88Å; T187-S205 PolarHBondContact OG1-OG 3.22Å; T187-D207 HydrophobicContact CG2-CB 4.18Å; T187-D207 WeakPolarHBondContact OG1-CA 3.36Å; T187-D207 VanDerWaalsContact OG1-CB 3.24Å; T187-D207 WeakPolarHBondContact OG1-CB 3.26Å; T187-D207 PolarHBondContact OG1-N 2.66Å
188P97.4Very high95.9Very high26 Ų2638.9 Ų38.917%0.16923%0.227CC..  trans-50.4128.9-173.8-29.633.3000114.7Y149 I165 S205 D206Y149-P188 HydrophobicContact CD2-CB 3.97Å; Y149-P188 HydrophobicContact CE2-CB 3.83Å; Y149-P188 HydrophobicContact CE2-CG 4.42Å; I165-P188 HydrophobicContact CG1-CB 4.41Å; I165-P188 HydrophobicContact CG1-CG 3.95Å; I165-P188 WeakPolarHBondContact O-CA 3.1Å; I165-P188 WeakPolarHBondContact O-CD 3.23Å; I165-P188 VanDerWaalsContact O-CG 3.29Å; I165-P188 WeakPolarHBondContact O-CG 3.46Å; P188-S205 VanDerWaalsContact O-CA 3.27Å; P188-S205 WeakPolarHBondContact O-CA 3.47Å; P188-S205 PolarHBondContact O-OG 3.05Å; P188-S205 VanDerWaalsContact O-OG 3.09Å; P188-D206 WeakPolarHBondContact CG-OD2 3.26Å; P188-D206 PolarHBondContact O-N 2.79Å; P188-D206 VanDerWaalsContact O-N 3.14Å
189V98.1Very high96.1Very high0 Ų044 Ų440%024%0.236CC..EExtended strand (participates in β ladder)trans-85.9110.7169.4176.40000108.3Y149 T164 G167 V169 H185 T187 V192 A204Y149-V189 WeakPolarHBondContact CB-O 3.3Å; T164-V189 PolarHBondContact O-N 3.25Å; G167-V189 WeakPolarHBondContact O-CG2 3.26Å; V169-V189 HydrophobicContact CG2-CG1 4.2Å; V169-V189 HydrophobicContact CG2-CG2 3.78Å; H185-V189 HydrophobicContact CB-CG2 4.04Å; T187-V189 PolarHBondContact O-N 3.2Å; V189-V192 HydrophobicContact CG1-CG1 3.79Å; V189-A204 CarbonylContact C-O 3.54Å; V189-A204 WeakPolarHBondContact CA-O 3.38Å
190R98.1Very high96.3Very high63 Ų6343.8 Ų43.824%0.23823%0.233CC..EExtended strand (participates in β ladder)trans-91.5-23.1-175.1-69.2-170.3-179.2-82-15114.1A204 D206 W231 V233R190-A204 PolarHBondContact N-O 3.1Å; R190-D206 WeakPolarHBondContact CD-OD1 3.29Å; R190-D206 IonicContact CZ-OD1 3.93Å; R190-D206 IonicContact CZ-OD2 3.37Å; R190-D206 IonicContact NE-OD1 3.03Å; R190-D206 PolarHBondContact NE-OD1 2.86Å; R190-D206 IonicContact NE-OD2 3.68Å; R190-D206 IonicContact NH2-OD1 3.27Å; R190-D206 PolarHBondContact NH2-OD1 3.06Å; R190-D206 IonicContact NH2-OD2 3.52Å; R190-D206 PolarHBondContact NH2-OD2 2.84Å; R190-W231 VanDerWaalsContact NH2-CZ3 3.33Å; R190-V233 VanDerWaalsContact CD-CG1 3.47Å
191S98.6Very high96.4Very high6 Ų641 Ų414%0.04222%0.22CC..EExtended strand (participates in β ladder)trans-150.2144.1-178.3-1650000111S203 A204 V233 V235S191-S203 WeakPolarHBondContact O-CA 3.4Å; S191-A204 PolarHBondContact N-O 2.88Å; S191-A204 PolarHBondContact O-N 2.94Å; S191-V233 WeakPolarHBondContact CB-O 3.2Å; S191-V235 PolarHBondContact OG-N 2.84Å; S191-V235 PolarHBondContact OG-O 2.89Å
192V98.5Very high96.6Very high5 Ų537.2 Ų37.23%0.0320%0.204CC..EExtended strand (participates in β ladder)trans-134.2148.4171.3-65.40000108.8X150 A152 A161 V169 V189 L201 A202A150-V192 HydrophobicContact CB-CG1 4.38Å; A150-V192 HydrophobicContact CB-CG2 3.95Å; A152-V192 HydrophobicContact CB-CG2 3.95Å; A161-V192 HydrophobicContact CB-CG2 4.09Å; V169-V192 HydrophobicContact CG1-CG1 4.34Å; V189-V192 HydrophobicContact CG1-CG1 3.79Å; V192-L201 HydrophobicContact CB-CD1 4.18Å; V192-A202 CarbonylContact C-O 3.59Å; V192-A202 WeakPolarHBondContact CA-O 3.44Å
193S98.6Very high96.8Very high11 Ų1137 Ų378%0.07720%0.203CC..EExtended strand (participates in β ladder)trans-150.7129.8178.1-178.60000110.2A202 V235 D236 F237S193-A202 PolarHBondContact N-O 2.9Å; S193-A202 PolarHBondContact O-N 3.38Å; S193-V235 WeakPolarHBondContact CB-O 3.22Å; S193-D236 PolarHBondContact OG-OD1 2.86Å; S193-F237 WeakPolarHBondContact O-CD2 3.28Å; S193-F237 VanDerWaalsContact O-CE2 3.32Å; S193-F237 WeakPolarHBondContact O-CE2 3.32Å; S193-F237 PolarHBondContact OG-N 2.98Å
194F98.7Very high97.4Very high17 Ų1730.3 Ų30.38%0.07517%0.167CC..EExtended strand (participates in β ladder)trans-80.2147.3172.4-78.4-77000110.6A152 Y153 I154 A161 I171 L200 L201 V215 F237A152-F194 HydrophobicContact CB-CD2 4.09Å; A152-F194 VanDerWaalsContact O-CE2 3.31Å; A152-F194 WeakPolarHBondContact O-CE2 3.49Å; Y153-F194 VanDerWaalsContact C-CD2 3.48Å; Y153-F194 WeakPolarHBondContact O-CD2 3.09Å; I154-F194 HydrophobicContact CB-CD1 4.36Å; I154-F194 HydrophobicContact CB-CD2 4.1Å; I154-F194 HydrophobicContact CB-CE1 4.37Å; I154-F194 HydrophobicContact CB-CE2 4.09Å; I154-F194 HydrophobicContact CB-CG 4.22Å; I154-F194 HydrophobicContact CB-CZ 4.23Å; I154-F194 HydrophobicContact CD1-CD1 4.41Å; I154-F194 HydrophobicContact CD1-CE1 4.38Å; I154-F194 HydrophobicContact CG1-CD1 4.23Å; I154-F194 HydrophobicContact CG1-CE1 4.49Å; I154-F194 HydrophobicContact CG1-CG 4.33Å; A161-F194 HydrophobicContact CB-CD2 4.29Å; A161-F194 HydrophobicContact CB-CE2 3.41Å; A161-F194 VanDerWaalsContact CB-CE2 3.41Å; A161-F194 HydrophobicContact CB-CZ 3.6Å; I171-F194 HydrophobicContact CD1-CE1 4.43Å; I171-F194 HydrophobicContact CG2-CZ 4.35Å; F194-L200 CarbonylContact C-O 3.6Å; F194-L200 WeakPolarHBondContact CA-O 3.12Å; F194-L201 HydrophobicContact CD1-CB 4.23Å; F194-L201 HydrophobicContact CD1-CD1 3.93Å; F194-L201 HydrophobicContact CD2-CD1 4.12Å; F194-L201 HydrophobicContact CE1-CB 4.23Å; F194-L201 HydrophobicContact CE1-CD1 3.99Å; F194-L201 HydrophobicContact CE2-CD1 4.19Å; F194-L201 HydrophobicContact CG-CD1 4.01Å; F194-L201 HydrophobicContact CZ-CD1 4.13Å; F194-V215 HydrophobicContact CD1-CG2 3.78Å; F194-V215 HydrophobicContact CE1-CB 4.48Å; F194-V215 HydrophobicContact CE1-CG1 4.01Å; F194-V215 HydrophobicContact CE1-CG2 3.59Å; F194-F237 VanDerWaalsContact C-CD2 3.41Å; F194-F237 WeakPolarHBondContact O-CD2 3.37Å
195S98.3Very high97.9Very high2 Ų230 Ų301%0.01416%0.164CC..  trans-64.1148.5164.759.90000110.2D197 G198 R199 L200S195-D197 WeakPolarHBondContact CB-OD1 3.33Å; S195-D197 PolarHBondContact O-N 3.47Å; S195-D197 VanDerWaalsContact O-N 3.16Å; S195-D197 PolarHBondContact OG-OD1 2.84Å; S195-G198 WeakPolarHBondContact O-CA 3.18Å; S195-G198 PolarHBondContact O-N 3.2Å; S195-R199 PolarHBondContact OG-N 3.38Å; S195-L200 PolarHBondContact N-O 2.86Å; S195-L200 PolarHBondContact OG-N 3.37Å; S195-L200 PolarHBondContact OG-O 3.3Å
196P96.9Very high98Very high54 Ų5430.1 Ų30.135%0.35117%0.165SC..THydrogen-bonded Turntrans-52.1-36.1177.2-26.527.3000114.5S155 G198 A238 N241S155-P196 PolarHBondContact OG-O 3.16Å; P196-G198 PolarHBondContact O-N 3.46Å; P196-A238 WeakPolarHBondContact CG-O 3.46Å; P196-N241 WeakPolarHBondContact CB-OD1 3.2Å; P196-N241 WeakPolarHBondContact CD-OD1 3.27Å; P196-N241 VanDerWaalsContact N-OD1 3.17Å
197D97.4Very high98.1Very high70 Ų7027.8 Ų27.837%0.37414%0.139SC..THydrogen-bonded Turntrans-79.1-1.7176.375.4-6.1000114.4S195 R199 N241S195-D197 WeakPolarHBondContact CB-OD1 3.33Å; S195-D197 PolarHBondContact O-N 3.47Å; S195-D197 VanDerWaalsContact O-N 3.16Å; S195-D197 PolarHBondContact OG-OD1 2.84Å; D197-R199 PolarHBondContact O-N 2.95Å; D197-R199 WeakPolarHBondContact OD1-CB 3.33Å; D197-R199 PolarHBondContact OD1-N 3.41Å; D197-R199 WeakPolarHBondContact OD2-CD 3.47Å; D197-R199 IonicContact OD2-NE 3.62Å; D197-R199 IonicContact OD2-NH1 3.24Å; D197-N241 WeakPolarHBondContact CB-OD1 3.4Å; D197-N241 PolarHBondContact N-OD1 3.36Å; D197-N241 PolarHBondContact OD1-OD1 2.94Å
198G97.8Very high98.2Very high9 Ų930 Ų309%0.09315%0.145CC..SBendtrans72.46.2176.300000115.3I154 S195 P196 V215I154-G198 WeakPolarHBondContact CD1-O 3.37Å; S195-G198 WeakPolarHBondContact O-CA 3.18Å; S195-G198 PolarHBondContact O-N 3.2Å; P196-G198 PolarHBondContact O-N 3.46Å; G198-V215 WeakPolarHBondContact O-CB 3.46Å; G198-V215 WeakPolarHBondContact O-CG2 3.37Å
199R98Very high98.2Very high175 Ų17530.9 Ų30.966%0.6615%0.147SC*.SBendtrans-85.4-28.4-174.6-65.3-175.3176.5161.9-4113.9S195 D197 V215S195-R199 PolarHBondContact OG-N 3.38Å; D197-R199 PolarHBondContact O-N 2.95Å; D197-R199 WeakPolarHBondContact OD1-CB 3.33Å; D197-R199 PolarHBondContact OD1-N 3.41Å; D197-R199 WeakPolarHBondContact OD2-CD 3.47Å; D197-R199 IonicContact OD2-NE 3.62Å; D197-R199 IonicContact OD2-NH1 3.24Å; R199-V215 WeakPolarHBondContact O-CG2 3.46Å; R199-V215 PolarHBondContact O-N 3.26Å
200L98.4Very high98.2Very high38 Ų3830.9 Ų30.920%0.19915%0.147CC..EExtended strand (participates in β ladder)trans-119.5147.7-176.3-59.4176.9000110.9F194 S195 V212 F213 V221 F237 L258F194-L200 CarbonylContact C-O 3.6Å; F194-L200 WeakPolarHBondContact CA-O 3.12Å; S195-L200 PolarHBondContact N-O 2.86Å; S195-L200 PolarHBondContact OG-N 3.37Å; S195-L200 PolarHBondContact OG-O 3.3Å; L200-V212 HydrophobicContact CB-CG1 3.95Å; L200-V212 HydrophobicContact CD1-CG1 4.19Å; L200-V212 HydrophobicContact CD2-CG1 4.21Å; L200-V212 HydrophobicContact CG-CG1 4.35Å; L200-F213 CarbonylContact C-O 3.54Å; L200-F213 VanDerWaalsContact CA-O 3.26Å; L200-F213 WeakPolarHBondContact CA-O 3.45Å; L200-V221 HydrophobicContact CD2-CG2 4.32Å; L200-F237 HydrophobicContact CB-CE2 4.5Å; L200-F237 HydrophobicContact CB-CZ 3.82Å; L200-F237 HydrophobicContact CD1-CZ 4.42Å; L200-L258 HydrophobicContact CD1-CD1 4.19Å
201L98.7Very high98.2Very high0 Ų029.4 Ų29.40%014%0.143CC..EExtended strand (participates in β ladder)trans-122.4124.4168.6178.969000108.4A161 V169 I171 L182 V192 F194 V212 F213 V215A161-L201 HydrophobicContact CB-CD1 3.56Å; A161-L201 HydrophobicContact CB-CD2 3.76Å; A161-L201 HydrophobicContact CB-CG 4.34Å; V169-L201 HydrophobicContact CG1-CD2 3.69Å; I171-L201 HydrophobicContact CD1-CD2 3.87Å; I171-L201 HydrophobicContact CG1-CD2 3.81Å; L182-L201 HydrophobicContact CD1-CD2 3.9Å; V192-L201 HydrophobicContact CB-CD1 4.18Å; F194-L201 HydrophobicContact CD1-CB 4.23Å; F194-L201 HydrophobicContact CD1-CD1 3.93Å; F194-L201 HydrophobicContact CD2-CD1 4.12Å; F194-L201 HydrophobicContact CE1-CB 4.23Å; F194-L201 HydrophobicContact CE1-CD1 3.99Å; F194-L201 HydrophobicContact CE2-CD1 4.19Å; F194-L201 HydrophobicContact CG-CD1 4.01Å; F194-L201 HydrophobicContact CZ-CD1 4.13Å; L201-V212 CarbonylContact O-C 3.59Å; L201-V212 VanDerWaalsContact O-CA 3.29Å; L201-V212 WeakPolarHBondContact O-CA 3.27Å; L201-F213 PolarHBondContact N-O 2.84Å; L201-F213 PolarHBondContact O-N 2.67Å; L201-V215 HydrophobicContact CB-CG2 4.03Å
202A98.6Very high98.2Very high0 Ų029.1 Ų29.10%014%0.141CC..EExtended strand (participates in β ladder)trans-97.8143.8170.600000110.1V192 S193 K211 V212 V235 F237 L244V192-A202 CarbonylContact C-O 3.59Å; V192-A202 WeakPolarHBondContact CA-O 3.44Å; S193-A202 PolarHBondContact N-O 2.9Å; S193-A202 PolarHBondContact O-N 3.38Å; A202-K211 CarbonylContact C-O 3.54Å; A202-K211 VanDerWaalsContact CA-O 3.28Å; A202-K211 WeakPolarHBondContact CA-O 3.12Å; A202-V212 HydrophobicContact CB-CG2 4.32Å; A202-V235 HydrophobicContact CB-CG1 4.37Å; A202-V235 HydrophobicContact CB-CG2 3.82Å; A202-F237 HydrophobicContact CB-CD2 4.22Å; A202-F237 HydrophobicContact CB-CE2 3.54Å; A202-F237 HydrophobicContact CB-CZ 4.2Å; A202-L244 HydrophobicContact CB-CD1 3.86Å; A202-L244 HydrophobicContact CB-CD2 4.06Å
203S98.7Very high98.2Very high0 Ų029 Ų290%014%0.14CC..EExtended strand (participates in β ladder)trans-131.1143.4172.7620000111.3H185 S191 I210 K211 F213H185-S203 PolarHBondContact NE2-OG 2.95Å; S191-S203 WeakPolarHBondContact O-CA 3.4Å; S203-I210 VanDerWaalsContact O-CA 3.24Å; S203-I210 WeakPolarHBondContact O-CA 3.31Å; S203-I210 WeakPolarHBondContact O-CG2 3.48Å; S203-K211 PolarHBondContact N-O 2.92Å; S203-K211 PolarHBondContact O-N 3.06Å; S203-F213 WeakPolarHBondContact OG-CE2 3.42Å
204A98.6Very high98.2Very high0 Ų030.3 Ų30.30%015%0.146CC..EExtended strand (participates in β ladder)trans-124.4142.2178.800000111.3V189 R190 S191 V232 V235V189-A204 CarbonylContact C-O 3.54Å; V189-A204 WeakPolarHBondContact CA-O 3.38Å; R190-A204 PolarHBondContact N-O 3.1Å; S191-A204 PolarHBondContact N-O 2.88Å; S191-A204 PolarHBondContact O-N 2.94Å; A204-V232 CarbonylContact C-O 3.58Å; A204-V232 HydrophobicContact CB-CB 3.85Å; A204-V232 HydrophobicContact CB-CG1 3.53Å; A204-V235 HydrophobicContact CB-CB 3.89Å; A204-V235 HydrophobicContact CB-CG1 3.86Å
205S98.6Very high98.1Very high0 Ų030 Ų300%015%0.145CC..EExtended strand (participates in β ladder)trans-146.1162.8-166174.70000115H185 T187 P188 D207 K208 Q209 V232H185-S205 WeakPolarHBondContact CB-OG 3.29Å; H185-S205 VanDerWaalsContact CG-CB 3.41Å; H185-S205 WeakPolarHBondContact ND1-CB 3.31Å; T187-S205 PolarHBondContact O-OG 2.88Å; T187-S205 PolarHBondContact OG1-OG 3.22Å; P188-S205 VanDerWaalsContact O-CA 3.27Å; P188-S205 WeakPolarHBondContact O-CA 3.47Å; P188-S205 PolarHBondContact O-OG 3.05Å; P188-S205 VanDerWaalsContact O-OG 3.09Å; S205-D207 VanDerWaalsContact CB-OD1 3.24Å; S205-D207 WeakPolarHBondContact CB-OD1 3.5Å; S205-D207 PolarHBondContact O-N 3.45Å; S205-D207 PolarHBondContact OG-N 2.83Å; S205-D207 PolarHBondContact OG-OD1 2.88Å; S205-K208 PolarHBondContact O-N 3.25Å; S205-K208 VanDerWaalsContact O-N 3.09Å; S205-Q209 PolarHBondContact N-O 2.87Å; S205-V232 CarbonylContact C-O 3.6Å; S205-V232 PolarHBondContact N-O 3.46Å; S205-V232 PolarHBondContact O-N 2.93Å
206D98.5Very high98Very high19 Ų1939.5 Ų39.510%0.10218%0.181CC..THydrogen-bonded Turntrans-62.8-17.6172.3-77.8-1.8000113.8P188 R190 K208 W231P188-D206 WeakPolarHBondContact CG-OD2 3.26Å; P188-D206 PolarHBondContact O-N 2.79Å; P188-D206 VanDerWaalsContact O-N 3.14Å; R190-D206 WeakPolarHBondContact CD-OD1 3.29Å; R190-D206 IonicContact CZ-OD1 3.93Å; R190-D206 IonicContact CZ-OD2 3.37Å; R190-D206 IonicContact NE-OD1 3.03Å; R190-D206 PolarHBondContact NE-OD1 2.86Å; R190-D206 IonicContact NE-OD2 3.68Å; R190-D206 IonicContact NH2-OD1 3.27Å; R190-D206 PolarHBondContact NH2-OD1 3.06Å; R190-D206 IonicContact NH2-OD2 3.52Å; R190-D206 PolarHBondContact NH2-OD2 2.84Å; D206-K208 PolarHBondContact O-N 3.32Å; D206-K208 VanDerWaalsContact O-N 3.17Å; D206-W231 HydrophobicContact CB-CD2 4.36Å; D206-W231 HydrophobicContact CB-CG 4.03Å; D206-W231 WeakPolarHBondContact OD1-CB 3.44Å; D206-W231 VanDerWaalsContact OD1-CG 3.27Å
207D97.6Very high98Very high45 Ų4540.3 Ų40.324%0.24118%0.182CC..THydrogen-bonded Turntrans-74.44.5172.66314.2000112.7H185 T187 S205 Q209H185-D207 WeakPolarHBondContact CB-OD2 3.45Å; H185-D207 IonicContact CE1-OD1 3.96Å; H185-D207 IonicContact CE1-OD2 2.76Å; H185-D207 IonicContact CG-OD2 3.93Å; H185-D207 VanDerWaalsContact ND1-CG 3.33Å; H185-D207 IonicContact ND1-OD1 3.23Å; H185-D207 PolarHBondContact ND1-OD1 3.28Å; H185-D207 IonicContact ND1-OD2 3.45Å; H185-D207 PolarHBondContact ND1-OD2 2.84Å; T187-D207 HydrophobicContact CG2-CB 4.18Å; T187-D207 WeakPolarHBondContact OG1-CA 3.36Å; T187-D207 VanDerWaalsContact OG1-CB 3.24Å; T187-D207 WeakPolarHBondContact OG1-CB 3.26Å; T187-D207 PolarHBondContact OG1-N 2.66Å; S205-D207 VanDerWaalsContact CB-OD1 3.24Å; S205-D207 WeakPolarHBondContact CB-OD1 3.5Å; S205-D207 PolarHBondContact O-N 3.45Å; S205-D207 PolarHBondContact OG-N 2.83Å; S205-D207 PolarHBondContact OG-OD1 2.88Å; D207-Q209 PolarHBondContact O-N 3.38Å; D207-Q209 VanDerWaalsContact OD1-CB 3.25Å; D207-Q209 WeakPolarHBondContact OD1-CB 3.24Å; D207-Q209 PolarHBondContact OD1-N 3.18Å
208K98Very high97.9Very high90 Ų9037.7 Ų37.739%0.39117%0.171SC..SBendtrans73.111.8177.2-38.7179.7-179.1-1700113S205 D206 K229 G230S205-K208 PolarHBondContact O-N 3.25Å; S205-K208 VanDerWaalsContact O-N 3.09Å; D206-K208 PolarHBondContact O-N 3.32Å; D206-K208 VanDerWaalsContact O-N 3.17Å; K208-K229 WeakPolarHBondContact CD-O 3.47Å; K208-K229 WeakPolarHBondContact CE-O 3.41Å; K208-K229 PolarHBondContact NZ-O 3.41Å; K208-G230 VanDerWaalsContact CB-O 3.29Å; K208-G230 WeakPolarHBondContact CB-O 3.32Å; K208-G230 VanDerWaalsContact CG-O 3.24Å; K208-G230 WeakPolarHBondContact CG-O 3.19Å
209Q97.5Very high97.9Very high44 Ų4445.3 Ų45.321%0.20620%0.198CC..  trans-108.3152.9-175.1-58.6-60.6-33.900112.1S205 D207 S224 N226S205-Q209 PolarHBondContact N-O 2.87Å; D207-Q209 PolarHBondContact O-N 3.38Å; D207-Q209 VanDerWaalsContact OD1-CB 3.25Å; D207-Q209 WeakPolarHBondContact OD1-CB 3.24Å; D207-Q209 PolarHBondContact OD1-N 3.18Å; Q209-S224 VanDerWaalsContact OE1-CB 3.29Å; Q209-S224 PolarHBondContact OE1-OG 3.34Å; Q209-N226 PolarHBondContact NE2-OD1 2.73Å; Q209-N226 PolarHBondContact OE1-OD1 3.11Å
210I98.3Very high97.8Very high0 Ų039.8 Ų39.80%018%0.181CC..EExtended strand (participates in β ladder)trans-113.8129.1163.6-54.9100.1000108.2S203 S224 L225 V232 V235 L244 T246 W256S203-I210 VanDerWaalsContact O-CA 3.24Å; S203-I210 WeakPolarHBondContact O-CA 3.31Å; S203-I210 WeakPolarHBondContact O-CG2 3.48Å; I210-S224 CarbonylContact O-C 3.51Å; I210-S224 VanDerWaalsContact O-CA 3.31Å; I210-S224 WeakPolarHBondContact O-CA 3.22Å; I210-L225 HydrophobicContact CB-CB 4.21Å; I210-L225 HydrophobicContact CB-CD1 4.2Å; I210-L225 HydrophobicContact CD1-CB 4.22Å; I210-L225 HydrophobicContact CG2-CD1 4.1Å; I210-L225 PolarHBondContact O-N 2.92Å; I210-V232 HydrophobicContact CD1-CG1 4.14Å; I210-V232 HydrophobicContact CD1-CG2 4.04Å; I210-V232 HydrophobicContact CG1-CG1 3.98Å; I210-V232 HydrophobicContact CG1-CG2 4.4Å; I210-V235 HydrophobicContact CG2-CG2 4.29Å; I210-L244 HydrophobicContact CG2-CD1 4.08Å; I210-T246 HydrophobicContact CD1-CG2 3.97Å; I210-T246 HydrophobicContact CG1-CG2 3.8Å; I210-W256 HydrophobicContact CD1-CZ2 4.04Å
211K98.2Very high97.8Very high33 Ų3340.3 Ų40.314%0.14319%0.186CC..EExtended strand (participates in β ladder)trans-112.4148.3173.7-75.7-175169.9-161.40110D183 G184 A202 S203 F213 L220 I222 P223D183-K211 PolarHBondContact O-NZ 3.38Å; G184-K211 VanDerWaalsContact O-CD 3.32Å; G184-K211 WeakPolarHBondContact O-CD 3.36Å; G184-K211 VanDerWaalsContact O-CE 3.26Å; G184-K211 WeakPolarHBondContact O-CE 3.09Å; G184-K211 PolarHBondContact O-NZ 3.1Å; A202-K211 CarbonylContact C-O 3.54Å; A202-K211 VanDerWaalsContact CA-O 3.28Å; A202-K211 WeakPolarHBondContact CA-O 3.12Å; S203-K211 PolarHBondContact N-O 2.92Å; S203-K211 PolarHBondContact O-N 3.06Å; K211-F213 HydrophobicContact CB-CE2 3.64Å; K211-F213 HydrophobicContact CB-CZ 3.78Å; K211-F213 HydrophobicContact CD-CZ 3.95Å; K211-L220 HydrophobicContact CB-CD1 3.83Å; K211-L220 HydrophobicContact CD-CD1 3.92Å; K211-L220 HydrophobicContact CG-CD1 3.97Å; K211-I222 WeakPolarHBondContact CA-O 3.33Å; K211-P223 WeakPolarHBondContact CG-O 3.35Å
212V98.4Very high97.7Very high0 Ų040.6 Ų40.60%019%0.187CC..EExtended strand (participates in β ladder)trans-128.7129.7174.7-171.40000109.9L200 L201 A202 V221 I222 F237 L244 L258L200-V212 HydrophobicContact CB-CG1 3.95Å; L200-V212 HydrophobicContact CD1-CG1 4.19Å; L200-V212 HydrophobicContact CD2-CG1 4.21Å; L200-V212 HydrophobicContact CG-CG1 4.35Å; L201-V212 CarbonylContact O-C 3.59Å; L201-V212 VanDerWaalsContact O-CA 3.29Å; L201-V212 WeakPolarHBondContact O-CA 3.27Å; A202-V212 HydrophobicContact CB-CG2 4.32Å; V212-V221 PolarHBondContact O-N 2.87Å; V212-I222 HydrophobicContact CB-CB 3.94Å; V212-I222 HydrophobicContact CB-CD1 4.32Å; V212-I222 HydrophobicContact CB-CG1 4.37Å; V212-I222 HydrophobicContact CG2-CB 4.1Å; V212-I222 HydrophobicContact CG2-CD1 4.18Å; V212-I222 PolarHBondContact N-O 2.61Å; V212-I222 PolarHBondContact O-N 2.94Å; V212-F237 HydrophobicContact CG1-CZ 4.48Å; V212-L244 HydrophobicContact CG2-CD1 4.21Å; V212-L258 HydrophobicContact CG2-CD2 4.18Å
213F98.4Very high97.5Very high2 Ų244.4 Ų44.41%0.00921%0.211CC..EExtended strand (participates in β ladder)trans-117.2149.4-176.4-53.6-95.3000111L182 L200 L201 S203 K211 R219 L220L182-F213 HydrophobicContact CB-CD1 3.98Å; L182-F213 HydrophobicContact CB-CE1 3.85Å; L182-F213 HydrophobicContact CB-CZ 4.31Å; L182-F213 HydrophobicContact CD1-CB 3.9Å; L182-F213 HydrophobicContact CD1-CD1 3.93Å; L182-F213 HydrophobicContact CD1-CD2 3.92Å; L182-F213 HydrophobicContact CD1-CE1 4.42Å; L182-F213 HydrophobicContact CD1-CE2 4.44Å; L182-F213 HydrophobicContact CD1-CG 3.65Å; L182-F213 HydrophobicContact CG-CD1 4.44Å; L200-F213 CarbonylContact C-O 3.54Å; L200-F213 VanDerWaalsContact CA-O 3.26Å; L200-F213 WeakPolarHBondContact CA-O 3.45Å; L201-F213 PolarHBondContact N-O 2.84Å; L201-F213 PolarHBondContact O-N 2.67Å; S203-F213 WeakPolarHBondContact OG-CE2 3.42Å; K211-F213 HydrophobicContact CB-CE2 3.64Å; K211-F213 HydrophobicContact CB-CZ 3.78Å; K211-F213 HydrophobicContact CD-CZ 3.95Å; F213-R219 CarbonylContact C-O 3.56Å; F213-R219 VanDerWaalsContact CA-O 3.3Å; F213-R219 WeakPolarHBondContact CA-O 3.38Å; F213-L220 HydrophobicContact CD1-CB 4.32Å; F213-L220 HydrophobicContact CD1-CD1 3.84Å; F213-L220 HydrophobicContact CE1-CB 4.36Å; F213-L220 HydrophobicContact CE1-CD1 3.5Å; F213-L220 VanDerWaalsContact CE1-CD1 3.5Å; F213-L220 HydrophobicContact CE1-CG 4.48Å; F213-L220 HydrophobicContact CE2-CD1 4.39Å; F213-L220 HydrophobicContact CG-CD1 4.42Å; F213-L220 HydrophobicContact CZ-CD1 3.8Å
214D97.9Very high97.3Very high39 Ų3946 Ų4621%0.20922%0.222CC..EExtended strand (participates in β ladder)trans-77125.9163.8-172.8-60.6000108.6R216 G218 R219 V221D214-R216 VanDerWaalsContact C-N 3.31Å; D214-R216 PolarHBondContact O-N 3.33Å; D214-R216 VanDerWaalsContact OD1-CB 3.27Å; D214-R216 WeakPolarHBondContact OD1-CB 3.24Å; D214-R216 PolarHBondContact OD1-N 2.86Å; D214-G218 WeakPolarHBondContact O-CA 3.42Å; D214-G218 PolarHBondContact O-N 3.09Å; D214-R219 PolarHBondContact N-O 3.14Å; D214-V221 HydrophobicContact CB-CG2 3.85Å
215V98.1Very high97.1Very high10 Ų1046 Ų466%0.06122%0.223CC..THydrogen-bonded Turntrans-70.7-27.2-174.7171.90000112.3I154 K159 I171 F194 G198 R199 L201I154-V215 HydrophobicContact CD1-CG1 4.33Å; K159-V215 HydrophobicContact CD-CG1 4.28Å; I171-V215 HydrophobicContact CD1-CB 4.46Å; I171-V215 HydrophobicContact CD1-CG1 4.2Å; I171-V215 HydrophobicContact CD1-CG2 4.34Å; F194-V215 HydrophobicContact CD1-CG2 3.78Å; F194-V215 HydrophobicContact CE1-CB 4.48Å; F194-V215 HydrophobicContact CE1-CG1 4.01Å; F194-V215 HydrophobicContact CE1-CG2 3.59Å; G198-V215 WeakPolarHBondContact O-CB 3.46Å; G198-V215 WeakPolarHBondContact O-CG2 3.37Å; R199-V215 WeakPolarHBondContact O-CG2 3.46Å; R199-V215 PolarHBondContact O-N 3.26Å; L201-V215 HydrophobicContact CB-CG2 4.03Å
216R96.2Very high96.9Very high201 Ų20151.5 Ų51.576%0.75825%0.252SS*.THydrogen-bonded Turntrans-75.2-44.3-174.7-179.4-164.464.1-163.9-7.5111.7D214D214-R216 VanDerWaalsContact C-N 3.31Å; D214-R216 PolarHBondContact O-N 3.33Å; D214-R216 VanDerWaalsContact OD1-CB 3.27Å; D214-R216 WeakPolarHBondContact OD1-CB 3.24Å; D214-R216 PolarHBondContact OD1-N 2.86Å
217D95.7Very high96.8Very high72 Ų7251.9 Ų51.939%0.38526%0.261SS..THydrogen-bonded Turntrans-116.4-2.3-174.957.538.8000113.9Q180 R219Q180-D217 PolarHBondContact NE2-O 3.14Å; D217-R219 PolarHBondContact O-N 3.27Å; D217-R219 WeakPolarHBondContact OD1-CB 2.99Å; D217-R219 PolarHBondContact OD1-N 3.32Å
218G96.3Very high96.8Very high14 Ų1450.4 Ų50.414%0.14425%0.252CS..  trans72.68.8177.500000113.6Q180 L182 D214Q180-G218 VanDerWaalsContact NE2-N 3.2Å; L182-G218 VanDerWaalsContact CD2-CA 3.43Å; D214-G218 WeakPolarHBondContact O-CA 3.42Å; D214-G218 PolarHBondContact O-N 3.09Å
219R96.4Very high96.8Very high170 Ų17053.9 Ų53.964%0.64227%0.267SS*.  trans-70.8137.1-177-169.4-178.385.81763.5110.8F213 D214 D217 V221F213-R219 CarbonylContact C-O 3.56Å; F213-R219 VanDerWaalsContact CA-O 3.3Å; F213-R219 WeakPolarHBondContact CA-O 3.38Å; D214-R219 PolarHBondContact N-O 3.14Å; D217-R219 PolarHBondContact O-N 3.27Å; D217-R219 WeakPolarHBondContact OD1-CB 2.99Å; D217-R219 PolarHBondContact OD1-N 3.32Å; R219-V221 PolarHBondContact O-N 3.19Å
220L97.2Very high96.8Very high59 Ų5952.2 Ų52.231%0.30926%0.262SS..EExtended strand (participates in β ladder)trans-66.1113.9169.7-168.562.1000110.5K211 F213 I222 P223K211-L220 HydrophobicContact CB-CD1 3.83Å; K211-L220 HydrophobicContact CD-CD1 3.92Å; K211-L220 HydrophobicContact CG-CD1 3.97Å; F213-L220 HydrophobicContact CD1-CB 4.32Å; F213-L220 HydrophobicContact CD1-CD1 3.84Å; F213-L220 HydrophobicContact CE1-CB 4.36Å; F213-L220 HydrophobicContact CE1-CD1 3.5Å; F213-L220 VanDerWaalsContact CE1-CD1 3.5Å; F213-L220 HydrophobicContact CE1-CG 4.48Å; F213-L220 HydrophobicContact CE2-CD1 4.39Å; F213-L220 HydrophobicContact CG-CD1 4.42Å; F213-L220 HydrophobicContact CZ-CD1 3.8Å; L220-I222 WeakPolarHBondContact CD1-O 3.36Å; L220-P223 HydrophobicContact CD2-CB 3.6Å; L220-P223 HydrophobicContact CG-CB 4.08Å
221V97.2Very high96.8Very high49 Ų4957.6 Ų57.630%0.29728%0.283SS..EExtended strand (participates in β ladder)trans-92.1-41.1179.9-178.40000110.7L200 V212 D214 R219L200-V221 HydrophobicContact CD2-CG2 4.32Å; V212-V221 PolarHBondContact O-N 2.87Å; D214-V221 HydrophobicContact CB-CG2 3.85Å; R219-V221 PolarHBondContact O-N 3.19Å
222I97.1Very high96.9Very high6 Ų656 Ų563%0.03128%0.276CS..EExtended strand (participates in β ladder)trans-127.5109.3174.6-60.2169.7000107.4K211 V212 L220 S224 L225 L258 K261K211-I222 WeakPolarHBondContact CA-O 3.33Å; V212-I222 HydrophobicContact CB-CB 3.94Å; V212-I222 HydrophobicContact CB-CD1 4.32Å; V212-I222 HydrophobicContact CB-CG1 4.37Å; V212-I222 HydrophobicContact CG2-CB 4.1Å; V212-I222 HydrophobicContact CG2-CD1 4.18Å; V212-I222 PolarHBondContact N-O 2.61Å; V212-I222 PolarHBondContact O-N 2.94Å; L220-I222 WeakPolarHBondContact CD1-O 3.36Å; I222-S224 VanDerWaalsContact C-N 3.3Å; I222-S224 PolarHBondContact O-N 3Å; I222-L225 HydrophobicContact CG2-CD2 3.89Å; I222-L225 HydrophobicContact CG2-CG 3.99Å; I222-L258 HydrophobicContact CD1-CB 4.06Å; I222-L258 HydrophobicContact CD1-CD2 3.73Å; I222-L258 HydrophobicContact CD1-CG 4.37Å; I222-K261 HydrophobicContact CD1-CG 4.23Å; I222-K261 HydrophobicContact CG1-CD 4.35Å; I222-K261 HydrophobicContact CG1-CG 4.39Å
223P95.2Very high96.9Very high79 Ų7956.5 Ų56.551%0.51328%0.279SS..SBendtrans-75.8-18.3-175.729.8-35.6000114.1K211 L220K211-P223 WeakPolarHBondContact CG-O 3.35Å; L220-P223 HydrophobicContact CD2-CB 3.6Å; L220-P223 HydrophobicContact CG-CB 4.08Å
224S93.8Very high96.9Very high33 Ų3356.5 Ų56.523%0.23128%0.279CS..  trans-168.5137.4-176.1162.60000110.4Q209 I210 I222 N226Q209-S224 VanDerWaalsContact OE1-CB 3.29Å; Q209-S224 PolarHBondContact OE1-OG 3.34Å; I210-S224 CarbonylContact O-C 3.51Å; I210-S224 VanDerWaalsContact O-CA 3.31Å; I210-S224 WeakPolarHBondContact O-CA 3.22Å; I222-S224 VanDerWaalsContact C-N 3.3Å; I222-S224 PolarHBondContact O-N 3Å; S224-N226 PolarHBondContact OG-ND2 3.18Å; S224-N226 PolarHBondContact OG-OD1 3.46Å
225L95.6Very high96.9Very high1 Ų154.6 Ų54.61%0.00527%0.269CS..  trans-113.699.7161-65.1171.4000107.8I210 I222 L244 W256 L258 K261I210-L225 HydrophobicContact CB-CB 4.21Å; I210-L225 HydrophobicContact CB-CD1 4.2Å; I210-L225 HydrophobicContact CD1-CB 4.22Å; I210-L225 HydrophobicContact CG2-CD1 4.1Å; I210-L225 PolarHBondContact O-N 2.92Å; I222-L225 HydrophobicContact CG2-CD2 3.89Å; I222-L225 HydrophobicContact CG2-CG 3.99Å; L225-L244 HydrophobicContact CD1-CD1 4.1Å; L225-W256 HydrophobicContact CB-CD2 3.98Å; L225-W256 HydrophobicContact CB-CE3 3.78Å; L225-W256 HydrophobicContact CB-CH2 4.32Å; L225-W256 HydrophobicContact CB-CZ3 3.95Å; L225-W256 HydrophobicContact CD1-CB 3.86Å; L225-W256 HydrophobicContact CD1-CD2 4.07Å; L225-W256 HydrophobicContact CD1-CE3 4.42Å; L225-W256 HydrophobicContact CD1-CG 3.82Å; L225-W256 HydrophobicContact CD2-CE3 4.29Å; L225-W256 HydrophobicContact CG-CD2 4.49Å; L225-W256 HydrophobicContact CG-CE3 4.39Å; L225-L258 HydrophobicContact CD1-CD2 4Å; L225-K261 HydrophobicContact CD2-CB 4.34Å
226N93.1Very high97Very high115 Ų11555.5 Ų55.562%0.61527%0.274SS*.  trans-82.4132.7-173.4-73.5-56000111.9Q209 S224 W256Q209-N226 PolarHBondContact NE2-OD1 2.73Å; Q209-N226 PolarHBondContact OE1-OD1 3.11Å; S224-N226 PolarHBondContact OG-ND2 3.18Å; S224-N226 PolarHBondContact OG-OD1 3.46Å; N226-W256 WeakPolarHBondContact O-CH2 3.48Å; N226-W256 WeakPolarHBondContact O-CZ3 3.45Å
227G95.9Very high97.1Very high28 Ų2846.5 Ų46.529%0.28924%0.24SC..  trans170.7-35168.700000113.9R254G227-R254 VanDerWaalsContact C-NH1 3.31Å; G227-R254 PolarHBondContact O-NH1 2.96Å; G227-R254 PolarHBondContact O-NH2 2.86Å
228H98.2Very high97.1Very high13 Ų1343.2 Ų43.26%0.0622%0.223CC..  trans-65.7141.5175.6-78.1-59.8000112.3V232 T246 S248 D250 S252 R254H228-V232 HydrophobicContact CB-CG2 3.91Å; H228-T246 PolarHBondContact NE2-OG1 2.72Å; H228-S248 WeakPolarHBondContact CE1-CB 3.31Å; H228-S248 WeakPolarHBondContact ND1-CB 3.39Å; H228-S248 PolarHBondContact ND1-OG 3.19Å; H228-D250 WeakPolarHBondContact CA-OD2 3.45Å; H228-D250 WeakPolarHBondContact CB-OD2 3.34Å; H228-D250 IonicContact CE1-OD1 3.69Å; H228-D250 IonicContact CG-OD2 3.4Å; H228-D250 IonicContact ND1-OD1 3.69Å; H228-D250 PolarHBondContact ND1-OD1 3.33Å; H228-D250 IonicContact ND1-OD2 3.3Å; H228-D250 PolarHBondContact ND1-OD2 2.78Å; H228-S252 PolarHBondContact CE1-OG 3.23Å; H228-S252 PolarHBondContact ND1-OG 2.91Å; H228-S252 VanDerWaalsContact ND1-OG 3.14Å; H228-R254 VanDerWaalsContact CE1-CD 3.42Å; H228-R254 WeakPolarHBondContact CE1-CD 3.37Å; H228-R254 PolarHBondContact ND1-NE 3.06Å
229K98.1Very high97Very high163 Ų16345.6 Ų45.671%0.70924%0.237SC*.SBendtrans-102.5-14.4179-62.2178.9-177.6173.90112.5K208 D250K208-K229 WeakPolarHBondContact CD-O 3.47Å; K208-K229 WeakPolarHBondContact CE-O 3.41Å; K208-K229 PolarHBondContact NZ-O 3.41Å; K229-D250 HydrophobicContact CB-CB 4.09Å; K229-D250 PolarHBondContact N-OD2 3.25Å
230G98.4Very high96.9Very high10 Ų1041.3 Ų41.310%0.10323%0.227CC..SBendtrans-118.8-175.9177.700000111.6K208K208-G230 VanDerWaalsContact CB-O 3.29Å; K208-G230 WeakPolarHBondContact CB-O 3.32Å; K208-G230 VanDerWaalsContact CG-O 3.24Å; K208-G230 WeakPolarHBondContact CG-O 3.19Å
231W98.6Very high96.8Very high112 Ų11241 Ų4142%0.42423%0.226SC..  trans-63.2134177.5-58.6-18.9000109.9R190 D206 V233 S248 T249R190-W231 VanDerWaalsContact NH2-CZ3 3.33Å; D206-W231 HydrophobicContact CB-CD2 4.36Å; D206-W231 HydrophobicContact CB-CG 4.03Å; D206-W231 WeakPolarHBondContact OD1-CB 3.44Å; D206-W231 VanDerWaalsContact OD1-CG 3.27Å; W231-V233 HydrophobicContact CB-CG1 4.13Å; W231-V233 PolarHBondContact O-N 3.2Å; W231-S248 WeakPolarHBondContact O-CA 3.29Å; W231-S248 WeakPolarHBondContact O-CB 3.46Å; W231-S248 PolarHBondContact O-OG 3.07Å; W231-T249 HydrophobicContact CB-CG2 3.97Å; W231-T249 HydrophobicContact CE3-CG2 4.13Å; W231-T249 HydrophobicContact CG-CG2 4.49Å; W231-T249 PolarHBondContact N-OG1 3.22Å; W231-T249 PolarHBondContact O-N 2.9Å
232V98.7Very high96.7Very high0 Ų044.4 Ų44.40%023%0.233CC..EExtended strand (participates in β ladder)trans-87.2112171.9-164.80000107.5A204 S205 I210 H228 T246A204-V232 CarbonylContact C-O 3.58Å; A204-V232 HydrophobicContact CB-CB 3.85Å; A204-V232 HydrophobicContact CB-CG1 3.53Å; S205-V232 CarbonylContact C-O 3.6Å; S205-V232 PolarHBondContact N-O 3.46Å; S205-V232 PolarHBondContact O-N 2.93Å; I210-V232 HydrophobicContact CD1-CG1 4.14Å; I210-V232 HydrophobicContact CD1-CG2 4.04Å; I210-V232 HydrophobicContact CG1-CG1 3.98Å; I210-V232 HydrophobicContact CG1-CG2 4.4Å; H228-V232 HydrophobicContact CB-CG2 3.91Å; V232-T246 HydrophobicContact CG1-CG2 4.21Å
233V98.6Very high96.7Very high10 Ų1044.7 Ų44.76%0.06124%0.235CC..EExtended strand (participates in β ladder)trans-103.7-20-168.4-61.80000112.4R190 S191 W231 A247 T249 V274 W275R190-V233 VanDerWaalsContact CD-CG1 3.47Å; S191-V233 WeakPolarHBondContact CB-O 3.2Å; W231-V233 HydrophobicContact CB-CG1 4.13Å; W231-V233 PolarHBondContact O-N 3.2Å; V233-A247 HydrophobicContact CG2-CB 4.41Å; V233-A247 WeakPolarHBondContact CG2-O 3.39Å; V233-A247 PolarHBondContact N-O 3.07Å; V233-T249 HydrophobicContact CG1-CG2 3.77Å; V233-V274 WeakPolarHBondContact CG2-O 3.44Å; V233-W275 HydrophobicContact CB-CE3 4.02Å; V233-W275 HydrophobicContact CB-CZ3 4.28Å; V233-W275 HydrophobicContact CG1-CE3 3.86Å; V233-W275 HydrophobicContact CG1-CZ3 3.64Å; V233-W275 HydrophobicContact CG2-CE3 4.15Å; V233-W275 WeakPolarHBondContact CG2-O 3.26Å
234S98.7Very high96.9Very high2 Ų241 Ų411%0.01421%0.21CC..EExtended strand (participates in β ladder)trans-138.7141.1177-171.70000110.9T246 A247 A277S234-T246 WeakPolarHBondContact O-CA 3.3Å; S234-T246 WeakPolarHBondContact O-CB 3.11Å; S234-A247 PolarHBondContact N-O 3.07Å; S234-A247 PolarHBondContact O-N 3.24Å; S234-A247 VanDerWaalsContact O-N 3.07Å; S234-A277 PolarHBondContact OG-N 3.42Å; S234-A277 PolarHBondContact OG-O 3.33Å; S234-A277 VanDerWaalsContact OG-O 3.07Å
235V98.8Very high97.1Very high0 Ų039.4 Ų39.40%020%0.199CC..EExtended strand (participates in β ladder)trans-137.4139.7166.562.90000109.6S191 S193 A202 A204 I210 L244 V245 T246 R278S191-V235 PolarHBondContact OG-N 2.84Å; S191-V235 PolarHBondContact OG-O 2.89Å; S193-V235 WeakPolarHBondContact CB-O 3.22Å; A202-V235 HydrophobicContact CB-CG1 4.37Å; A202-V235 HydrophobicContact CB-CG2 3.82Å; A204-V235 HydrophobicContact CB-CB 3.89Å; A204-V235 HydrophobicContact CB-CG1 3.86Å; I210-V235 HydrophobicContact CG2-CG2 4.29Å; V235-L244 HydrophobicContact CG2-CB 4.46Å; V235-L244 HydrophobicContact CG2-CD1 4.03Å; V235-L244 HydrophobicContact CG2-CD2 4.13Å; V235-L244 HydrophobicContact CG2-CG 4.46Å; V235-V245 CarbonylContact C-O 3.55Å; V235-V245 WeakPolarHBondContact CA-O 3.49Å; V235-T246 HydrophobicContact CB-CG2 4.17Å; V235-T246 HydrophobicContact CG2-CG2 3.92Å; V235-R278 PolarHBondContact O-NH1 2.99Å
236D98.6Very high97.2Very high29 Ų2939.3 Ų39.316%0.15520%0.199CC..EExtended strand (participates in β ladder)trans-145.9139.5176.9-165.936.9000112S193 L244 V245 R278 Y279S193-D236 PolarHBondContact OG-OD1 2.86Å; D236-L244 CarbonylContact O-C 3.52Å; D236-L244 WeakPolarHBondContact O-CA 3.29Å; D236-V245 HydrophobicContact CB-CG1 3.8Å; D236-V245 PolarHBondContact N-O 3.42Å; D236-V245 PolarHBondContact O-N 2.78Å; D236-R278 WeakPolarHBondContact OD2-CA 3.49Å; D236-Y279 PolarHBondContact OD2-N 2.98Å
237F98Very high97.5Very high11 Ų1133.9 Ų33.95%0.04817%0.17CC..EExtended strand (participates in β ladder)trans-82.7137.3176.6-93.2-84.8000111.8S193 F194 L200 A202 V212 L244 L258S193-F237 WeakPolarHBondContact O-CD2 3.28Å; S193-F237 VanDerWaalsContact O-CE2 3.32Å; S193-F237 WeakPolarHBondContact O-CE2 3.32Å; S193-F237 PolarHBondContact OG-N 2.98Å; F194-F237 VanDerWaalsContact C-CD2 3.41Å; F194-F237 WeakPolarHBondContact O-CD2 3.37Å; L200-F237 HydrophobicContact CB-CE2 4.5Å; L200-F237 HydrophobicContact CB-CZ 3.82Å; L200-F237 HydrophobicContact CD1-CZ 4.42Å; A202-F237 HydrophobicContact CB-CD2 4.22Å; A202-F237 HydrophobicContact CB-CE2 3.54Å; A202-F237 HydrophobicContact CB-CZ 4.2Å; V212-F237 HydrophobicContact CG1-CZ 4.48Å; F237-L244 HydrophobicContact CB-CD2 4.17Å; F237-L244 HydrophobicContact CD1-CD2 3.47Å; F237-L244 VanDerWaalsContact CD1-CD2 3.47Å; F237-L244 HydrophobicContact CD1-CG 4.49Å; F237-L244 HydrophobicContact CD2-CD2 3.49Å; F237-L244 VanDerWaalsContact CD2-CD2 3.49Å; F237-L244 HydrophobicContact CE1-CD2 3.63Å; F237-L244 HydrophobicContact CE1-CG 4.39Å; F237-L244 HydrophobicContact CE2-CD2 3.65Å; F237-L244 HydrophobicContact CG-CD2 3.4Å; F237-L244 VanDerWaalsContact CG-CD2 3.4Å; F237-L244 HydrophobicContact CZ-CD2 3.71Å; F237-L258 HydrophobicContact CE1-CD1 3.47Å; F237-L258 VanDerWaalsContact CE1-CD1 3.47Å; F237-L258 HydrophobicContact CZ-CD1 3.87Å
238A96.6Very high97.7Very high3 Ų332.5 Ų32.53%0.02516%0.156CC..  trans-69.8154.4164.500000110.7P196 D240 N241 H243 Y279P196-A238 WeakPolarHBondContact CG-O 3.46Å; A238-D240 WeakPolarHBondContact CB-OD1 3.36Å; A238-D240 PolarHBondContact O-N 2.94Å; A238-N241 PolarHBondContact O-N 2.87Å; A238-H243 HydrophobicContact CB-CB 3.92Å; A238-H243 WeakPolarHBondContact CB-O 3.28Å; A238-H243 PolarHBondContact N-O 2.87Å; A238-Y279 HydrophobicContact CB-CD1 4.31Å; A238-Y279 HydrophobicContact CB-CD2 3.96Å; A238-Y279 HydrophobicContact CB-CE1 4.01Å; A238-Y279 HydrophobicContact CB-CE2 3.64Å; A238-Y279 HydrophobicContact CB-CG 4.29Å
239S94.6Very high97.7Very high65 Ų6533.3 Ų33.346%0.45516%0.161SC..THydrogen-bonded Turntrans-61.9-13.9176.4560000114.2N241S239-N241 VanDerWaalsContact C-N 3.34Å
240D94.5Very high97.7Very high80 Ų8027.2 Ų27.243%0.42814%0.137SC..THydrogen-bonded Turntrans-85.51.6179.771.17.3000114.8A238 R242 H243A238-D240 WeakPolarHBondContact CB-OD1 3.36Å; A238-D240 PolarHBondContact O-N 2.94Å; D240-R242 PolarHBondContact O-N 2.97Å; D240-R242 VanDerWaalsContact O-N 3.1Å; D240-R242 PolarHBondContact OD1-N 3.37Å; D240-H243 PolarHBondContact OD1-N 3.02Å; D240-H243 IonicContact OD1-ND1 3.91Å; D240-H243 PolarHBondContact OD1-ND1 2.88Å; D240-H243 IonicContact OD2-CE1 3.93Å; D240-H243 PolarHBondContact OD2-CE1 3.25Å; D240-H243 IonicContact OD2-CG 3.32Å; D240-H243 IonicContact OD2-ND1 2.76Å; D240-H243 PolarHBondContact OD2-ND1 2.89Å
241N94.8Very high97.7Very high53 Ų5328.5 Ų28.528%0.28314%0.144SC..SBendtrans58.714.3-177.3-58.9-78.2000114.9P196 D197 A238 S239P196-N241 WeakPolarHBondContact CB-OD1 3.2Å; P196-N241 WeakPolarHBondContact CD-OD1 3.27Å; P196-N241 VanDerWaalsContact N-OD1 3.17Å; D197-N241 WeakPolarHBondContact CB-OD1 3.4Å; D197-N241 PolarHBondContact N-OD1 3.36Å; D197-N241 PolarHBondContact OD1-OD1 2.94Å; A238-N241 PolarHBondContact O-N 2.87Å; S239-N241 VanDerWaalsContact C-N 3.34Å
242R95.4Very high97.7Very high120 Ų12023.1 Ų23.145%0.45312%0.123SC..SBendtrans-121.2-35.9-174.8177.7175.8175.1176.1-2.5112.9D240 D257 L258D240-R242 PolarHBondContact O-N 2.97Å; D240-R242 VanDerWaalsContact O-N 3.1Å; D240-R242 PolarHBondContact OD1-N 3.37Å; R242-D257 IonicContact CZ-OD1 3.18Å; R242-D257 IonicContact CZ-OD2 2.66Å; R242-D257 VanDerWaalsContact NE-CG 3.3Å; R242-D257 IonicContact NE-OD1 3.86Å; R242-D257 PolarHBondContact NE-OD1 3.39Å; R242-D257 IonicContact NE-OD2 3.45Å; R242-D257 PolarHBondContact NE-OD2 3.09Å; R242-D257 IonicContact NH2-OD1 3.71Å; R242-D257 IonicContact NH2-OD2 3.56Å; R242-D257 PolarHBondContact NH2-OD2 3.27Å; R242-L258 WeakPolarHBondContact O-CB 3.42Å; R242-L258 VanDerWaalsContact O-CG 3.26Å; R242-L258 WeakPolarHBondContact O-CG 3.34Å; R242-L258 PolarHBondContact O-N 3.1Å
243H97Very high97.7Very high12 Ų1223.1 Ų23.16%0.05612%0.123CC..EExtended strand (participates in β ladder)trans-103.6146.6-176.2-5889.8000112.5A238 D240 I255 W256 D257 K264A238-H243 HydrophobicContact CB-CB 3.92Å; A238-H243 WeakPolarHBondContact CB-O 3.28Å; A238-H243 PolarHBondContact N-O 2.87Å; D240-H243 PolarHBondContact OD1-N 3.02Å; D240-H243 IonicContact OD1-ND1 3.91Å; D240-H243 PolarHBondContact OD1-ND1 2.88Å; D240-H243 IonicContact OD2-CE1 3.93Å; D240-H243 PolarHBondContact OD2-CE1 3.25Å; D240-H243 IonicContact OD2-CG 3.32Å; D240-H243 IonicContact OD2-ND1 2.76Å; D240-H243 PolarHBondContact OD2-ND1 2.89Å; H243-I255 HydrophobicContact CB-CG2 4.37Å; H243-W256 WeakPolarHBondContact CA-O 3.13Å; H243-D257 IonicContact NE2-OD2 3.41Å; H243-K264 WeakPolarHBondContact NE2-CD 3.36Å; H243-K264 PolarHBondContact NE2-NZ 2.91Å
244L98.2Very high97.7Very high0 Ų024.1 Ų24.10%013%0.126CC..EExtended strand (participates in β ladder)trans-114.5146.1166.6-66.6-179.5000109.5A202 I210 V212 L225 V235 D236 F237 I255 W256 L258A202-L244 HydrophobicContact CB-CD1 3.86Å; A202-L244 HydrophobicContact CB-CD2 4.06Å; I210-L244 HydrophobicContact CG2-CD1 4.08Å; V212-L244 HydrophobicContact CG2-CD1 4.21Å; L225-L244 HydrophobicContact CD1-CD1 4.1Å; V235-L244 HydrophobicContact CG2-CB 4.46Å; V235-L244 HydrophobicContact CG2-CD1 4.03Å; V235-L244 HydrophobicContact CG2-CD2 4.13Å; V235-L244 HydrophobicContact CG2-CG 4.46Å; D236-L244 CarbonylContact O-C 3.52Å; D236-L244 WeakPolarHBondContact O-CA 3.29Å; F237-L244 HydrophobicContact CB-CD2 4.17Å; F237-L244 HydrophobicContact CD1-CD2 3.47Å; F237-L244 VanDerWaalsContact CD1-CD2 3.47Å; F237-L244 HydrophobicContact CD1-CG 4.49Å; F237-L244 HydrophobicContact CD2-CD2 3.49Å; F237-L244 VanDerWaalsContact CD2-CD2 3.49Å; F237-L244 HydrophobicContact CE1-CD2 3.63Å; F237-L244 HydrophobicContact CE1-CG 4.39Å; F237-L244 HydrophobicContact CE2-CD2 3.65Å; F237-L244 HydrophobicContact CG-CD2 3.4Å; F237-L244 VanDerWaalsContact CG-CD2 3.4Å; F237-L244 HydrophobicContact CZ-CD2 3.71Å; L244-I255 CarbonylContact O-C 3.54Å; L244-I255 VanDerWaalsContact O-CA 3.27Å; L244-I255 WeakPolarHBondContact O-CA 3.45Å; L244-W256 HydrophobicContact CB-CB 4.28Å; L244-W256 PolarHBondContact N-O 2.76Å; L244-W256 VanDerWaalsContact N-O 3.09Å; L244-W256 PolarHBondContact O-N 2.87Å; L244-L258 HydrophobicContact CD1-CD2 3.74Å; L244-L258 HydrophobicContact CG-CD1 4.29Å; L244-L258 HydrophobicContact CG-CD2 3.97Å; L244-L258 HydrophobicContact CG-CG 4.31Å
245V98.6Very high97.7Very high0 Ų024 Ų240%013%0.125CC..EExtended strand (participates in β ladder)trans-109.3140.2160.6650000109.3V235 D236 V253 R254 A277 Y279 I286V235-V245 CarbonylContact C-O 3.55Å; V235-V245 WeakPolarHBondContact CA-O 3.49Å; D236-V245 HydrophobicContact CB-CG1 3.8Å; D236-V245 PolarHBondContact N-O 3.42Å; D236-V245 PolarHBondContact O-N 2.78Å; V245-V253 HydrophobicContact CG2-CG1 3.51Å; V245-R254 CarbonylContact C-O 3.5Å; V245-R254 VanDerWaalsContact CA-O 3.3Å; V245-R254 WeakPolarHBondContact CA-O 3.39Å; V245-A277 HydrophobicContact CG2-CB 3.97Å; V245-Y279 HydrophobicContact CB-CD2 4.2Å; V245-Y279 HydrophobicContact CB-CE2 3.59Å; V245-Y279 HydrophobicContact CG1-CD2 3.54Å; V245-Y279 HydrophobicContact CG1-CE2 3.46Å; V245-Y279 VanDerWaalsContact CG1-CE2 3.46Å; V245-Y279 HydrophobicContact CG1-CG 4.42Å; V245-I286 HydrophobicContact CB-CD1 4.11Å; V245-I286 HydrophobicContact CB-CG1 4.43Å; V245-I286 HydrophobicContact CG2-CD1 3.88Å; V245-I286 HydrophobicContact CG2-CG1 4.3Å; V245-I286 HydrophobicContact CG2-CG2 3.82Å
246T98.9Very high97.7Very high0 Ų024.1 Ų24.10%013%0.126CC..EExtended strand (participates in β ladder)trans-131.8149.2176.858.80000111.3I210 H228 V232 S234 V235 V253 R254 W256I210-T246 HydrophobicContact CD1-CG2 3.97Å; I210-T246 HydrophobicContact CG1-CG2 3.8Å; H228-T246 PolarHBondContact NE2-OG1 2.72Å; V232-T246 HydrophobicContact CG1-CG2 4.21Å; S234-T246 WeakPolarHBondContact O-CA 3.3Å; S234-T246 WeakPolarHBondContact O-CB 3.11Å; V235-T246 HydrophobicContact CB-CG2 4.17Å; V235-T246 HydrophobicContact CG2-CG2 3.92Å; T246-V253 CarbonylContact O-C 3.53Å; T246-V253 VanDerWaalsContact O-CA 3.25Å; T246-V253 WeakPolarHBondContact O-CA 3.11Å; T246-R254 PolarHBondContact N-O 2.84Å; T246-R254 PolarHBondContact O-N 2.94Å; T246-W256 PolarHBondContact OG1-NE1 3.22Å
247A98.8Very high97.6Very high0 Ų023.3 Ų23.30%012%0.121CC..EExtended strand (participates in β ladder)trans-121.7151.4172.100000110.5V233 S234 V274 A277V233-A247 HydrophobicContact CG2-CB 4.41Å; V233-A247 WeakPolarHBondContact CG2-O 3.39Å; V233-A247 PolarHBondContact N-O 3.07Å; S234-A247 PolarHBondContact N-O 3.07Å; S234-A247 PolarHBondContact O-N 3.24Å; S234-A247 VanDerWaalsContact O-N 3.07Å; A247-V274 HydrophobicContact CB-CB 4Å; A247-V274 HydrophobicContact CB-CG1 3.69Å; A247-A277 HydrophobicContact CB-CB 3.83Å
248S98.8Very high97.5Very high0 Ų023.7 Ų23.70%012%0.124CC..EExtended strand (participates in β ladder)trans-147.5158.1-171.9170.80000113.4H228 W231 D250 C251 S252 V274H228-S248 WeakPolarHBondContact CE1-CB 3.31Å; H228-S248 WeakPolarHBondContact ND1-CB 3.39Å; H228-S248 PolarHBondContact ND1-OG 3.19Å; W231-S248 WeakPolarHBondContact O-CA 3.29Å; W231-S248 WeakPolarHBondContact O-CB 3.46Å; W231-S248 PolarHBondContact O-OG 3.07Å; S248-D250 WeakPolarHBondContact CB-OD1 2.89Å; S248-D250 PolarHBondContact O-N 3.34Å; S248-D250 PolarHBondContact OG-N 2.76Å; S248-D250 VanDerWaalsContact OG-N 3.14Å; S248-D250 PolarHBondContact OG-OD1 3.4Å; S248-D250 VanDerWaalsContact OG-OD1 3.07Å; S248-D250 PolarHBondContact OG-OD2 3.17Å; S248-C251 PolarHBondContact O-N 2.96Å; S248-S252 PolarHBondContact N-O 3.09Å; S248-V274 CarbonylContact C-O 3.6Å; S248-V274 PolarHBondContact N-O 2.76Å; S248-V274 PolarHBondContact O-N 2.92Å; S248-V274 VanDerWaalsContact O-N 3.1Å
249T98.8Very high97.5Very high29 Ų2927.1 Ų27.118%0.17815%0.152CC..THydrogen-bonded Turntrans-70.5-0.5171.466.70000113.3W231 V233 C251 Q273 W275W231-T249 HydrophobicContact CB-CG2 3.97Å; W231-T249 HydrophobicContact CE3-CG2 4.13Å; W231-T249 HydrophobicContact CG-CG2 4.49Å; W231-T249 PolarHBondContact N-OG1 3.22Å; W231-T249 PolarHBondContact O-N 2.9Å; V233-T249 HydrophobicContact CG1-CG2 3.77Å; T249-C251 PolarHBondContact O-N 3.31Å; T249-Q273 HydrophobicContact CG2-CB 4.47Å; T249-Q273 HydrophobicContact CG2-CG 4.34Å; T249-W275 HydrophobicContact CG2-CH2 4.24Å; T249-W275 HydrophobicContact CG2-CZ3 4.4Å
250D98.6Very high97.6Very high35 Ų3526.8 Ų26.819%0.18715%0.15CC..THydrogen-bonded Turntrans-86.415.5168.167.514.9000114.6H228 K229 S248 S252H228-D250 WeakPolarHBondContact CA-OD2 3.45Å; H228-D250 WeakPolarHBondContact CB-OD2 3.34Å; H228-D250 IonicContact CE1-OD1 3.69Å; H228-D250 IonicContact CG-OD2 3.4Å; H228-D250 IonicContact ND1-OD1 3.69Å; H228-D250 PolarHBondContact ND1-OD1 3.33Å; H228-D250 IonicContact ND1-OD2 3.3Å; H228-D250 PolarHBondContact ND1-OD2 2.78Å; K229-D250 HydrophobicContact CB-CB 4.09Å; K229-D250 PolarHBondContact N-OD2 3.25Å; S248-D250 WeakPolarHBondContact CB-OD1 2.89Å; S248-D250 PolarHBondContact O-N 3.34Å; S248-D250 PolarHBondContact OG-N 2.76Å; S248-D250 VanDerWaalsContact OG-N 3.14Å; S248-D250 PolarHBondContact OG-OD1 3.4Å; S248-D250 VanDerWaalsContact OG-OD1 3.07Å; S248-D250 PolarHBondContact OG-OD2 3.17Å; D250-S252 VanDerWaalsContact CG-OG 3.31Å; D250-S252 PolarHBondContact O-N 2.56Å; D250-S252 VanDerWaalsContact OD1-CB 3.3Å; D250-S252 WeakPolarHBondContact OD1-CB 3.24Å; D250-S252 PolarHBondContact OD1-N 2.98Å; D250-S252 PolarHBondContact OD1-OG 2.97Å; D250-S252 PolarHBondContact OD2-OG 3.18Å
251C98.6Very high97.6Very high37 Ų3728.7 Ų28.725%0.2515%0.154CC..SBendtrans66.611.5-179.9-43.40000114.7S248 T249 D272S248-C251 PolarHBondContact O-N 2.96Å; T249-C251 PolarHBondContact O-N 3.31Å; C251-D272 WeakPolarHBondContact CA-O 3.44Å; C251-D272 WeakPolarHBondContact CB-O 3.42Å; C251-D272 PolarHBondContact SG-O 3.47Å; C251-D272 VanDerWaalsContact SG-O 3.39Å
252S98.6Very high97.7Very high0 Ų032.3 Ų32.30%017%0.17CC..  trans-109.8146.6-177.274.50000114H228 S248 D250 R254 F267 N268H228-S252 PolarHBondContact CE1-OG 3.23Å; H228-S252 PolarHBondContact ND1-OG 2.91Å; H228-S252 VanDerWaalsContact ND1-OG 3.14Å; S248-S252 PolarHBondContact N-O 3.09Å; D250-S252 VanDerWaalsContact CG-OG 3.31Å; D250-S252 PolarHBondContact O-N 2.56Å; D250-S252 VanDerWaalsContact OD1-CB 3.3Å; D250-S252 WeakPolarHBondContact OD1-CB 3.24Å; D250-S252 PolarHBondContact OD1-N 2.98Å; D250-S252 PolarHBondContact OD1-OG 2.97Å; D250-S252 PolarHBondContact OD2-OG 3.18Å; S252-R254 PolarHBondContact OG-NE 2.93Å; S252-F267 WeakPolarHBondContact CA-O 3.18Å; S252-N268 VanDerWaalsContact CB-OD1 3.3Å; S252-N268 WeakPolarHBondContact CB-OD1 3.25Å
253V98.7Very high97.8Very high0 Ų030.3 Ų30.30%017%0.165CC..EExtended strand (participates in β ladder)trans-111.1120.4166.1-179.90000108.1V245 T246 C266 F267 V274 A277 I286 Y298V245-V253 HydrophobicContact CG2-CG1 3.51Å; T246-V253 CarbonylContact O-C 3.53Å; T246-V253 VanDerWaalsContact O-CA 3.25Å; T246-V253 WeakPolarHBondContact O-CA 3.11Å; V253-C266 WeakPolarHBondContact O-CA 3.34Å; V253-F267 HydrophobicContact CB-CB 4.28Å; V253-F267 HydrophobicContact CB-CD2 4.25Å; V253-F267 HydrophobicContact CG1-CD2 4.22Å; V253-F267 PolarHBondContact N-O 3.05Å; V253-F267 PolarHBondContact O-N 3.03Å; V253-V274 HydrophobicContact CG2-CB 4.49Å; V253-V274 HydrophobicContact CG2-CG1 3.85Å; V253-V274 HydrophobicContact CG2-CG2 4.38Å; V253-A277 HydrophobicContact CG1-CB 4.05Å; V253-I286 HydrophobicContact CG1-CG2 4.37Å; V253-Y298 HydrophobicContact CB-CE2 4.46Å; V253-Y298 HydrophobicContact CG1-CE2 4.42Å; V253-Y298 HydrophobicContact CG2-CE2 4.35Å
254R98.6Very high97.7Very high30 Ų3034 Ų3411%0.11318%0.181CC..EExtended strand (participates in β ladder)trans-115.6143.5-175.3-67178.2-174.1-123.54.6111.6G227 H228 V245 T246 S252 W256 E263 H265 C266G227-R254 VanDerWaalsContact C-NH1 3.31Å; G227-R254 PolarHBondContact O-NH1 2.96Å; G227-R254 PolarHBondContact O-NH2 2.86Å; H228-R254 VanDerWaalsContact CE1-CD 3.42Å; H228-R254 WeakPolarHBondContact CE1-CD 3.37Å; H228-R254 PolarHBondContact ND1-NE 3.06Å; V245-R254 CarbonylContact C-O 3.5Å; V245-R254 VanDerWaalsContact CA-O 3.3Å; V245-R254 WeakPolarHBondContact CA-O 3.39Å; T246-R254 PolarHBondContact N-O 2.84Å; T246-R254 PolarHBondContact O-N 2.94Å; S252-R254 PolarHBondContact OG-NE 2.93Å; R254-W256 HydrophobicContact CB-CZ2 3.84Å; R254-W256 HydrophobicContact CG-CZ2 4.36Å; R254-E263 VanDerWaalsContact CD-OE2 3.22Å; R254-E263 WeakPolarHBondContact CD-OE2 3.47Å; R254-E263 IonicContact CZ-OE2 2.6Å; R254-E263 IonicContact NE-OE2 3.58Å; R254-E263 IonicContact NH1-OE2 3.62Å; R254-E263 PolarHBondContact NH1-OE2 3.36Å; R254-H265 WeakPolarHBondContact CA-O 3.14Å; R254-C266 HydrophobicContact CG-CB 4.12Å
255I98.1Very high97.7Very high0 Ų036.9 Ų36.90%020%0.195CC..EExtended strand (participates in β ladder)trans-110.8128.1173.2-57.6177.8000108.2Y2 H243 L244 K264 H265 F267 I286Y2-I255 HydrophobicContact CD1-CD1 3.42Å; Y2-I255 VanDerWaalsContact CD1-CD1 3.42Å; Y2-I255 HydrophobicContact CE1-CD1 3.18Å; Y2-I255 HydrophobicContact CG-CD1 4.27Å; H243-I255 HydrophobicContact CB-CG2 4.37Å; L244-I255 CarbonylContact O-C 3.54Å; L244-I255 VanDerWaalsContact O-CA 3.27Å; L244-I255 WeakPolarHBondContact O-CA 3.45Å; I255-K264 HydrophobicContact CG2-CB 4.35Å; I255-K264 PolarHBondContact O-N 3.04Å; I255-H265 HydrophobicContact CB-CB 4.39Å; I255-H265 HydrophobicContact CD1-CB 4.35Å; I255-H265 PolarHBondContact N-O 3.09Å; I255-H265 PolarHBondContact O-N 3.01Å; I255-F267 HydrophobicContact CD1-CE2 3.93Å; I255-F267 HydrophobicContact CD1-CZ 4.47Å; I255-F267 HydrophobicContact CG1-CE2 4.44Å; I255-I286 HydrophobicContact CD1-CD1 3.47Å; I255-I286 VanDerWaalsContact CD1-CD1 3.47Å; I255-I286 HydrophobicContact CG1-CD1 3.82Å
256W98.2Very high97.6Very high3 Ų338.1 Ų38.11%0.01120%0.203CC..EExtended strand (participates in β ladder)trans-112.7144.8-179.3-49.289.9000110.2I210 L225 N226 H243 L244 T246 R254 E262 E263I210-W256 HydrophobicContact CD1-CZ2 4.04Å; L225-W256 HydrophobicContact CB-CD2 3.98Å; L225-W256 HydrophobicContact CB-CE3 3.78Å; L225-W256 HydrophobicContact CB-CH2 4.32Å; L225-W256 HydrophobicContact CB-CZ3 3.95Å; L225-W256 HydrophobicContact CD1-CB 3.86Å; L225-W256 HydrophobicContact CD1-CD2 4.07Å; L225-W256 HydrophobicContact CD1-CE3 4.42Å; L225-W256 HydrophobicContact CD1-CG 3.82Å; L225-W256 HydrophobicContact CD2-CE3 4.29Å; L225-W256 HydrophobicContact CG-CD2 4.49Å; L225-W256 HydrophobicContact CG-CE3 4.39Å; N226-W256 WeakPolarHBondContact O-CH2 3.48Å; N226-W256 WeakPolarHBondContact O-CZ3 3.45Å; H243-W256 WeakPolarHBondContact CA-O 3.13Å; L244-W256 HydrophobicContact CB-CB 4.28Å; L244-W256 PolarHBondContact N-O 2.76Å; L244-W256 VanDerWaalsContact N-O 3.09Å; L244-W256 PolarHBondContact O-N 2.87Å; T246-W256 PolarHBondContact OG1-NE1 3.22Å; R254-W256 HydrophobicContact CB-CZ2 3.84Å; R254-W256 HydrophobicContact CG-CZ2 4.36Å; W256-E262 WeakPolarHBondContact CA-O 3.31Å; W256-E263 HydrophobicContact CE3-CB 4.03Å; W256-E263 HydrophobicContact CZ3-CB 3.87Å
257D97.1Very high97.6Very high11 Ų1138.5 Ų38.56%0.05921%0.205CC..EExtended strand (participates in β ladder)trans-105.6115.5168.8-177.1-30.3000108.5R242 H243 A259 S260 K261 E262R242-D257 IonicContact CZ-OD1 3.18Å; R242-D257 IonicContact CZ-OD2 2.66Å; R242-D257 VanDerWaalsContact NE-CG 3.3Å; R242-D257 IonicContact NE-OD1 3.86Å; R242-D257 PolarHBondContact NE-OD1 3.39Å; R242-D257 IonicContact NE-OD2 3.45Å; R242-D257 PolarHBondContact NE-OD2 3.09Å; R242-D257 IonicContact NH2-OD1 3.71Å; R242-D257 IonicContact NH2-OD2 3.56Å; R242-D257 PolarHBondContact NH2-OD2 3.27Å; H243-D257 IonicContact NE2-OD2 3.41Å; D257-A259 VanDerWaalsContact C-N 3.25Å; D257-A259 PolarHBondContact O-N 3.48Å; D257-A259 WeakPolarHBondContact OD1-CA 3.18Å; D257-A259 VanDerWaalsContact OD1-CB 3.29Å; D257-A259 WeakPolarHBondContact OD1-CB 3.14Å; D257-A259 PolarHBondContact OD1-N 2.89Å; D257-S260 WeakPolarHBondContact CB-OG 3.43Å; D257-S260 PolarHBondContact OD1-N 3.31Å; D257-K261 VanDerWaalsContact O-CA 3.23Å; D257-K261 WeakPolarHBondContact O-CA 3.09Å; D257-K261 PolarHBondContact O-N 3.12Å; D257-E262 PolarHBondContact N-O 2.98Å; D257-E262 PolarHBondContact O-N 3.14Å
258L97Very high97.5Very high19 Ų1944 Ų4410%0.09923%0.234CC..THydrogen-bonded Turntrans-71.2-21-176.6-61.4-172.2000113.3L200 V212 I222 L225 F237 R242 L244L200-L258 HydrophobicContact CD1-CD1 4.19Å; V212-L258 HydrophobicContact CG2-CD2 4.18Å; I222-L258 HydrophobicContact CD1-CB 4.06Å; I222-L258 HydrophobicContact CD1-CD2 3.73Å; I222-L258 HydrophobicContact CD1-CG 4.37Å; L225-L258 HydrophobicContact CD1-CD2 4Å; F237-L258 HydrophobicContact CE1-CD1 3.47Å; F237-L258 VanDerWaalsContact CE1-CD1 3.47Å; F237-L258 HydrophobicContact CZ-CD1 3.87Å; R242-L258 WeakPolarHBondContact O-CB 3.42Å; R242-L258 VanDerWaalsContact O-CG 3.26Å; R242-L258 WeakPolarHBondContact O-CG 3.34Å; R242-L258 PolarHBondContact O-N 3.1Å; L244-L258 HydrophobicContact CD1-CD2 3.74Å; L244-L258 HydrophobicContact CG-CD1 4.29Å; L244-L258 HydrophobicContact CG-CD2 3.97Å; L244-L258 HydrophobicContact CG-CG 4.31Å
259A95.6Very high97.4Very high75 Ų7546.4 Ų46.462%0.6225%0.249SC*.THydrogen-bonded Turntrans-74.9-44.9177.800000111.1D257D257-A259 VanDerWaalsContact C-N 3.25Å; D257-A259 PolarHBondContact O-N 3.48Å; D257-A259 WeakPolarHBondContact OD1-CA 3.18Å; D257-A259 VanDerWaalsContact OD1-CB 3.29Å; D257-A259 WeakPolarHBondContact OD1-CB 3.14Å; D257-A259 PolarHBondContact OD1-N 2.89Å
260S96.1Very high97.3Very high59 Ų5945.5 Ų45.541%0.41324%0.243SC..THydrogen-bonded Turntrans-82.8-20.5174.162.70000113.1D257 E262D257-S260 WeakPolarHBondContact CB-OG 3.43Å; D257-S260 PolarHBondContact OD1-N 3.31Å; S260-E262 PolarHBondContact OG-N 2.61Å
261K96.3Very high97.3Very high119 Ų11951.1 Ų51.152%0.51727%0.267SS..THydrogen-bonded Turntrans61.432.5-172.1-50.3176.8-175.9-177.90112.6I222 L225 D257I222-K261 HydrophobicContact CD1-CG 4.23Å; I222-K261 HydrophobicContact CG1-CD 4.35Å; I222-K261 HydrophobicContact CG1-CG 4.39Å; L225-K261 HydrophobicContact CD2-CB 4.34Å; D257-K261 VanDerWaalsContact O-CA 3.23Å; D257-K261 WeakPolarHBondContact O-CA 3.09Å; D257-K261 PolarHBondContact O-N 3.12Å
262E96.1Very high97.3Very high130 Ų13052.7 Ų52.761%0.60727%0.273SS*.EExtended strand (participates in β ladder)trans-124.7158.6-175.6-68.3178.6166.400111.4W256 D257 S260 K264W256-E262 WeakPolarHBondContact CA-O 3.31Å; D257-E262 PolarHBondContact N-O 2.98Å; D257-E262 PolarHBondContact O-N 3.14Å; S260-E262 PolarHBondContact OG-N 2.61Å; E262-K264 PolarHBondContact O-N 3.18Å
263E97.3Very high97.3Very high78 Ų7855.5 Ų55.536%0.36429%0.286SS..EExtended strand (participates in β ladder)trans-68.8125.9167.2179.1179.8114.800109.8R254 W256 C266R254-E263 VanDerWaalsContact CD-OE2 3.22Å; R254-E263 WeakPolarHBondContact CD-OE2 3.47Å; R254-E263 IonicContact CZ-OE2 2.6Å; R254-E263 IonicContact NE-OE2 3.58Å; R254-E263 IonicContact NH1-OE2 3.62Å; R254-E263 PolarHBondContact NH1-OE2 3.36Å; W256-E263 HydrophobicContact CE3-CB 4.03Å; W256-E263 HydrophobicContact CZ3-CB 3.87Å; E263-C266 WeakPolarHBondContact OE1-CB 3.48Å
264K96Very high97.3Very high90 Ų9055.5 Ų55.539%0.39129%0.286SS..EExtended strand (participates in β ladder)trans-91.4-34.5174.9-169177.5-178.6-1680112Y2 H243 I255 E262Y2-K264 HydrophobicContact CE2-CD 3.95Å; Y2-K264 HydrophobicContact CE2-CG 4.02Å; Y2-K264 WeakPolarHBondContact OH-CD 3.23Å; Y2-K264 VanDerWaalsContact OH-CE 3.29Å; Y2-K264 WeakPolarHBondContact OH-CE 3.5Å; Y2-K264 PolarHBondContact OH-NZ 3.27Å; H243-K264 WeakPolarHBondContact NE2-CD 3.36Å; H243-K264 PolarHBondContact NE2-NZ 2.91Å; I255-K264 HydrophobicContact CG2-CB 4.35Å; I255-K264 PolarHBondContact O-N 3.04Å; E262-K264 PolarHBondContact O-N 3.18Å
265H97.1Very high97.3Very high60 Ų6055.8 Ų55.828%0.27829%0.288SS..EExtended strand (participates in β ladder)trans-159.4154.7178.8-158.967.5000111.9Y2 R254 I255 F267Y2-H265 VanDerWaalsContact CB-CD2 3.47Å; Y2-H265 WeakPolarHBondContact CB-CD2 3.25Å; Y2-H265 HydrophobicContact CD2-CB 3.76Å; Y2-H265 AromaticContact CD2-CG 3.88Å; Y2-H265 HydrophobicContact CE2-CB 4.23Å; Y2-H265 HydrophobicContact CG-CB 4.01Å; Y2-H265 AromaticContact CG-CG 3.87Å; R254-H265 WeakPolarHBondContact CA-O 3.14Å; I255-H265 HydrophobicContact CB-CB 4.39Å; I255-H265 HydrophobicContact CD1-CB 4.35Å; I255-H265 PolarHBondContact N-O 3.09Å; I255-H265 PolarHBondContact O-N 3.01Å; H265-F267 AromaticContact CD2-CD1 3.72Å; H265-F267 AromaticContact CD2-CE1 3.4Å; H265-F267 WeakPolarHBondContact CD2-CE1 3.48Å; H265-F267 AromaticContact CD2-CE2 3.9Å; H265-F267 AromaticContact CD2-CZ 3.5Å; H265-F267 AromaticContact NE2-CD1 3.68Å; H265-F267 AromaticContact NE2-CE1 3.42Å; H265-F267 WeakPolarHBondContact NE2-CE1 3.22Å
266C97.4Very high97.3Very high25 Ų2556 Ų5617%0.16929%0.29CS..EExtended strand (participates in β ladder)trans-138.2121.4175.8176.60000110.2V253 R254 E263 N268V253-C266 WeakPolarHBondContact O-CA 3.34Å; R254-C266 HydrophobicContact CG-CB 4.12Å; E263-C266 WeakPolarHBondContact OE1-CB 3.48Å; C266-N268 PolarHBondContact SG-ND2 2.83Å; C266-N268 VanDerWaalsContact SG-ND2 3.42Å; C266-N268 PolarHBondContact SG-OD1 2.93Å; C266-N268 VanDerWaalsContact SG-OD1 3.35Å
267F97.8Very high97.3Very high9 Ų955.9 Ų55.94%0.03929%0.289CS..EExtended strand (participates in β ladder)trans-93.4120171.1-55.3-74.9000109.3Y2 S252 V253 I255 H265 Y298Y2-F267 HydrophobicContact CD1-CZ 4.25Å; Y2-F267 HydrophobicContact CG-CZ 4.44Å; S252-F267 WeakPolarHBondContact CA-O 3.18Å; V253-F267 HydrophobicContact CB-CB 4.28Å; V253-F267 HydrophobicContact CB-CD2 4.25Å; V253-F267 HydrophobicContact CG1-CD2 4.22Å; V253-F267 PolarHBondContact N-O 3.05Å; V253-F267 PolarHBondContact O-N 3.03Å; I255-F267 HydrophobicContact CD1-CE2 3.93Å; I255-F267 HydrophobicContact CD1-CZ 4.47Å; I255-F267 HydrophobicContact CG1-CE2 4.44Å; H265-F267 AromaticContact CD2-CD1 3.72Å; H265-F267 AromaticContact CD2-CE1 3.4Å; H265-F267 WeakPolarHBondContact CD2-CE1 3.48Å; H265-F267 AromaticContact CD2-CE2 3.9Å; H265-F267 AromaticContact CD2-CZ 3.5Å; H265-F267 AromaticContact NE2-CD1 3.68Å; H265-F267 AromaticContact NE2-CE1 3.42Å; H265-F267 WeakPolarHBondContact NE2-CE1 3.22Å; F267-Y298 HydrophobicContact CB-CD1 4.33Å; F267-Y298 HydrophobicContact CB-CE1 3.75Å; F267-Y298 AromaticContact CD1-CD1 3.45Å; F267-Y298 HydrophobicContact CD1-CD1 3.45Å; F267-Y298 VanDerWaalsContact CD1-CD1 3.45Å; F267-Y298 AromaticContact CD1-CE1 3.7Å; F267-Y298 HydrophobicContact CD1-CE1 3.7Å; F267-Y298 HydrophobicContact CD1-CG 4.1Å; F267-Y298 AromaticContact CD2-CD1 3.95Å; F267-Y298 HydrophobicContact CD2-CD1 3.95Å; F267-Y298 AromaticContact CD2-CD2 3.94Å; F267-Y298 HydrophobicContact CD2-CD2 3.94Å; F267-Y298 HydrophobicContact CD2-CE1 4.12Å; F267-Y298 HydrophobicContact CD2-CE2 4.09Å; F267-Y298 AromaticContact CD2-CG 3.85Å; F267-Y298 HydrophobicContact CD2-CG 3.85Å; F267-Y298 AromaticContact CE1-CD1 3.55Å; F267-Y298 HydrophobicContact CE1-CD1 3.55Å; F267-Y298 HydrophobicContact CE1-CE1 4.28Å; F267-Y298 AromaticContact CE1-CG 3.91Å; F267-Y298 HydrophobicContact CE1-CG 3.91Å; F267-Y298 HydrophobicContact CE2-CD1 4.03Å; F267-Y298 AromaticContact CE2-CD2 3.96Å; F267-Y298 HydrophobicContact CE2-CD2 3.96Å; F267-Y298 AromaticContact CE2-CG 3.64Å; F267-Y298 HydrophobicContact CE2-CG 3.64Å; F267-Y298 AromaticContact CG-CD1 3.66Å; F267-Y298 HydrophobicContact CG-CD1 3.66Å; F267-Y298 HydrophobicContact CG-CD2 4.4Å; F267-Y298 AromaticContact CG-CE1 3.6Å; F267-Y298 HydrophobicContact CG-CE1 3.6Å; F267-Y298 HydrophobicContact CG-CE2 4.33Å; F267-Y298 HydrophobicContact CG-CG 4.06Å; F267-Y298 AromaticContact CG-CZ 3.94Å; F267-Y298 VanDerWaalsContact CZ-CB 3.46Å; F267-Y298 AromaticContact CZ-CD1 3.84Å; F267-Y298 HydrophobicContact CZ-CD1 3.84Å; F267-Y298 HydrophobicContact CZ-CD2 4.45Å; F267-Y298 AromaticContact CZ-CG 3.67Å; F267-Y298 HydrophobicContact CZ-CG 3.67Å
268N96.4Very high97.4Very high114 Ų11458.4 Ų58.461%0.6130%0.297SS*.  trans-113.344.9175.3-60.9-61.6000110.3S252 C266S252-N268 VanDerWaalsContact CB-OD1 3.3Å; S252-N268 WeakPolarHBondContact CB-OD1 3.25Å; C266-N268 PolarHBondContact SG-ND2 2.83Å; C266-N268 VanDerWaalsContact SG-ND2 3.42Å; C266-N268 PolarHBondContact SG-OD1 2.93Å; C266-N268 VanDerWaalsContact SG-OD1 3.35Å
269T96.5Very high97.4Very high51 Ų5158.2 Ų58.231%0.31330%0.296SS..  trans-92.8-25.6-175510000113.3M296 Y298T269-M296 VanDerWaalsContact CB-SD 3.56Å; T269-M296 WeakPolarHBondContact O-CE 3.26Å; T269-M296 PolarHBondContact OG1-SD 3Å; T269-Y298 PolarHBondContact OG1-OH 2.6Å
270H98.1Very high97.5Very high11 Ų1154.8 Ų54.85%0.05127%0.267CS..  trans-68.2142.3174.8-82.7-79.1000110.8V274 S288 D292 S294 M296H270-V274 HydrophobicContact CB-CG2 3.53Å; H270-V274 VanDerWaalsContact CD2-CG2 3.43Å; H270-V274 WeakPolarHBondContact CD2-CG2 3.49Å; H270-V274 VanDerWaalsContact CG-CG2 3.47Å; H270-S288 PolarHBondContact CD2-OG 3.18Å; H270-S288 WeakPolarHBondContact NE2-CB 3.29Å; H270-S288 PolarHBondContact NE2-OG 2.85Å; H270-D292 VanDerWaalsContact CA-OD2 3.31Å; H270-D292 WeakPolarHBondContact CA-OD2 3.49Å; H270-D292 WeakPolarHBondContact CB-OD2 3.49Å; H270-D292 IonicContact CE1-OD1 2.66Å; H270-D292 IonicContact CE1-OD2 3.34Å; H270-D292 IonicContact CG-OD2 3.19Å; H270-D292 VanDerWaalsContact ND1-CG 3.31Å; H270-D292 IonicContact ND1-OD1 2.94Å; H270-D292 PolarHBondContact ND1-OD1 2.94Å; H270-D292 IonicContact ND1-OD2 2.87Å; H270-D292 PolarHBondContact ND1-OD2 2.82Å; H270-S294 PolarHBondContact CE1-OG 2.74Å; H270-S294 PolarHBondContact ND1-OG 2.99Å; H270-M296 HydrophobicContact CB-CE 4.45Å
271E97.6Very high97.3Very high152 Ų15254.5 Ų54.571%0.7126%0.264SS*.SBendtrans-92.9-10.1-178.1-66174.1-161.200112.1K9 D292K9-E271 IonicContact NZ-OE1 2.61Å; E271-D292 HydrophobicContact CB-CB 4.28Å; E271-D292 PolarHBondContact N-OD2 3.44Å
272D98.3Very high97Very high70 Ų7053.3 Ų53.337%0.37426%0.26SS..SBendtrans-146.8-174.6180-148.7-30.6000110.3C251 V274 D291 D292C251-D272 WeakPolarHBondContact CA-O 3.44Å; C251-D272 WeakPolarHBondContact CB-O 3.42Å; C251-D272 PolarHBondContact SG-O 3.47Å; C251-D272 VanDerWaalsContact SG-O 3.39Å; D272-V274 PolarHBondContact O-N 3.37Å; D272-D291 HydrophobicContact CB-CB 3.94Å; D272-D292 HydrophobicContact CB-CB 4.13Å
273Q98.5Very high96.8Very high59 Ų5947.9 Ų47.928%0.27624%0.239SC..  trans-53.3135.2-177.5-60.1178.350.100112T249 W275 G290 D291T249-Q273 HydrophobicContact CG2-CB 4.47Å; T249-Q273 HydrophobicContact CG2-CG 4.34Å; Q273-W275 VanDerWaalsContact OE1-CZ2 3.32Å; Q273-G290 CarbonylContact O-C 3.54Å; Q273-G290 WeakPolarHBondContact O-CA 3.4Å; Q273-D291 PolarHBondContact O-N 3.18Å
274V98.8Very high96.6Very high0 Ų047.3 Ų47.30%024%0.238CC..EExtended strand (participates in β ladder)trans-102117.2177-1670000108.7V233 A247 S248 V253 H270 D272 V289V233-V274 WeakPolarHBondContact CG2-O 3.44Å; A247-V274 HydrophobicContact CB-CB 4Å; A247-V274 HydrophobicContact CB-CG1 3.69Å; S248-V274 CarbonylContact C-O 3.6Å; S248-V274 PolarHBondContact N-O 2.76Å; S248-V274 PolarHBondContact O-N 2.92Å; S248-V274 VanDerWaalsContact O-N 3.1Å; V253-V274 HydrophobicContact CG2-CB 4.49Å; V253-V274 HydrophobicContact CG2-CG1 3.85Å; V253-V274 HydrophobicContact CG2-CG2 4.38Å; H270-V274 HydrophobicContact CB-CG2 3.53Å; H270-V274 VanDerWaalsContact CD2-CG2 3.43Å; H270-V274 WeakPolarHBondContact CD2-CG2 3.49Å; H270-V274 VanDerWaalsContact CG-CG2 3.47Å; D272-V274 PolarHBondContact O-N 3.37Å; V274-V289 VanDerWaalsContact CG1-O 3.29Å; V274-V289 WeakPolarHBondContact CG1-O 3.45Å
275W98.6Very high96.7Very high36 Ų3643.2 Ų43.214%0.13622%0.221CC..EExtended strand (participates in β ladder)trans-92-32.7-172.2-73.9111.1000114.1W17 V233 T249 Q273 V289 D291W17-W275 AromaticContact CD1-CD1 3.57Å; W17-W275 AromaticContact CD1-CG 3.9Å; W17-W275 AromaticContact CD1-NE1 3.75Å; W17-W275 HydrophobicContact CG-CG 4.42Å; W17-W275 AromaticContact NE1-CD1 3.92Å; W17-W275 AromaticContact NE1-CE2 3.83Å; W17-W275 AromaticContact NE1-NE1 3.59Å; W17-W275 WeakPolarHBondContact O-CB 3.29Å; V233-W275 HydrophobicContact CB-CE3 4.02Å; V233-W275 HydrophobicContact CB-CZ3 4.28Å; V233-W275 HydrophobicContact CG1-CE3 3.86Å; V233-W275 HydrophobicContact CG1-CZ3 3.64Å; V233-W275 HydrophobicContact CG2-CE3 4.15Å; V233-W275 WeakPolarHBondContact CG2-O 3.26Å; T249-W275 HydrophobicContact CG2-CH2 4.24Å; T249-W275 HydrophobicContact CG2-CZ3 4.4Å; Q273-W275 VanDerWaalsContact OE1-CZ2 3.32Å; W275-V289 PolarHBondContact N-O 3.18Å; W275-D291 PolarHBondContact NE1-OD1 3.42Å; W275-D291 PolarHBondContact NE1-OD2 2.95Å
276C98.7Very high96.7Very high6 Ų640.3 Ų40.34%0.04121%0.208CC..EExtended strand (participates in β ladder)trans-141.4139.5179.6-168.30000111C19 S288 V289C19-C276 PolarHBondContact O-SG 3.22Å; C19-C276 VanDerWaalsContact SG-SG 3.64Å; C276-S288 CarbonylContact O-C 3.57Å; C276-S288 WeakPolarHBondContact O-CA 3.34Å; C276-V289 HydrophobicContact CB-CG2 3.79Å; C276-V289 PolarHBondContact N-O 3.5Å; C276-V289 PolarHBondContact O-N 3.14Å
277A98.6Very high96.8Very high0 Ų039.1 Ų39.10%020%0.199CC..EExtended strand (participates in β ladder)trans-139.2136.7165.400000110.3S234 V245 A247 V253 I286 I287S234-A277 PolarHBondContact OG-N 3.42Å; S234-A277 PolarHBondContact OG-O 3.33Å; S234-A277 VanDerWaalsContact OG-O 3.07Å; V245-A277 HydrophobicContact CG2-CB 3.97Å; A247-A277 HydrophobicContact CB-CB 3.83Å; V253-A277 HydrophobicContact CG1-CB 4.05Å; A277-I286 HydrophobicContact CB-CG2 4.49Å; A277-I287 CarbonylContact C-O 3.52Å; A277-I287 WeakPolarHBondContact CA-O 3.36Å
278R98.4Very high96.8Very high63 Ų6338.7 Ų38.724%0.23820%0.198CC..EExtended strand (participates in β ladder)trans-140.1149.3-176.3-60.5-65-178.1-154.42.5111.2V235 D236 I286 I287V235-R278 PolarHBondContact O-NH1 2.99Å; D236-R278 WeakPolarHBondContact OD2-CA 3.49Å; R278-I286 CarbonylContact O-C 3.57Å; R278-I286 VanDerWaalsContact O-CA 3.31Å; R278-I286 WeakPolarHBondContact O-CA 3.4Å; R278-I287 HydrophobicContact CB-CG2 3.85Å; R278-I287 PolarHBondContact N-O 3.22Å; R278-I287 WeakPolarHBondContact O-CG2 3.29Å; R278-I287 PolarHBondContact O-N 3.46Å
279Y97.8Very high96.9Very high16 Ų1633.3 Ų33.36%0.06317%0.169CC..EExtended strand (participates in β ladder)trans-74.9151.1166.3-80.9-80.5000111.2D236 A238 V245 I286D236-Y279 PolarHBondContact OD2-N 2.98Å; A238-Y279 HydrophobicContact CB-CD1 4.31Å; A238-Y279 HydrophobicContact CB-CD2 3.96Å; A238-Y279 HydrophobicContact CB-CE1 4.01Å; A238-Y279 HydrophobicContact CB-CE2 3.64Å; A238-Y279 HydrophobicContact CB-CG 4.29Å; V245-Y279 HydrophobicContact CB-CD2 4.2Å; V245-Y279 HydrophobicContact CB-CE2 3.59Å; V245-Y279 HydrophobicContact CG1-CD2 3.54Å; V245-Y279 HydrophobicContact CG1-CE2 3.46Å; V245-Y279 VanDerWaalsContact CG1-CE2 3.46Å; V245-Y279 HydrophobicContact CG1-CG 4.42Å; Y279-I286 HydrophobicContact CD1-CD1 4.34Å; Y279-I286 HydrophobicContact CD1-CG1 3.63Å; Y279-I286 HydrophobicContact CE1-CD1 3.7Å; Y279-I286 HydrophobicContact CE1-CG1 3.51Å; Y279-I286 HydrophobicContact CG-CG1 4.25Å
280S96.4Very high97Very high3 Ų330.9 Ų30.92%0.02115%0.154CC..  trans-64.8155.8161.867.70000109.7Q282 G283 N284 N285S280-Q282 PolarHBondContact O-N 3.47Å; S280-G283 PolarHBondContact O-N 2.79Å; S280-G283 PolarHBondContact OG-N 3.4Å; S280-N284 PolarHBondContact OG-N 2.85Å; S280-N284 PolarHBondContact OG-OD1 2.9Å; S280-N285 PolarHBondContact N-O 2.95Å; S280-N285 PolarHBondContact OG-N 2.99Å; S280-N285 PolarHBondContact OG-O 2.84Å
281P93Very high97Very high53 Ų5332.3 Ų32.334%0.34416%0.162SC..THydrogen-bonded Turntrans-54.2-24.4177.3-30.336.7000114.7W21 E23W21-P281 WeakPolarHBondContact O-CG 3.42Å; E23-P281 HydrophobicContact CB-CB 4.31Å; E23-P281 HydrophobicContact CB-CG 4.04Å
282Q90Very high97Very high94 Ų9426.5 Ų26.544%0.43914%0.136SC..THydrogen-bonded Turntrans-92.6-6.6-179.8-64.2161.43.500112.9E23 S280 N284E23-Q282 PolarHBondContact OE1-NE2 3.34Å; S280-Q282 PolarHBondContact O-N 3.47Å; Q282-N284 PolarHBondContact O-N 3.38Å; Q282-N284 PolarHBondContact OE1-ND2 2.76Å
283G92Very high97Very high16 Ų1628 Ų2817%0.16514%0.136CC..SBendtrans72.73.5-17900000115.2S280S280-G283 PolarHBondContact O-N 2.79Å; S280-G283 PolarHBondContact OG-N 3.4Å
284N92.9Very high97Very high65 Ų6525.3 Ų25.335%0.34812%0.124SC..SBendtrans-90.2-16.3-174.461.8-6.5000114.2S280 Q282 C300S280-N284 PolarHBondContact OG-N 2.85Å; S280-N284 PolarHBondContact OG-OD1 2.9Å; Q282-N284 PolarHBondContact O-N 3.38Å; Q282-N284 PolarHBondContact OE1-ND2 2.76Å; N284-C300 PolarHBondContact O-N 3.05Å
285N97Very high97Very high4 Ų425.3 Ų25.32%0.02112%0.124CC..EExtended strand (participates in β ladder)trans-133.7157.8176.2-53.6-78.9000110K5 W21 S280 I297 Y298K5-N285 PolarHBondContact NZ-OD1 2.66Å; W21-N285 HydrophobicContact CH2-CB 3.54Å; W21-N285 HydrophobicContact CZ2-CB 4.46Å; W21-N285 HydrophobicContact CZ3-CB 3.84Å; S280-N285 PolarHBondContact N-O 2.95Å; S280-N285 PolarHBondContact OG-N 2.99Å; S280-N285 PolarHBondContact OG-O 2.84Å; N285-I297 HydrophobicContact CB-CG2 4.01Å; N285-Y298 CarbonylContact C-O 3.55Å; N285-Y298 WeakPolarHBondContact CA-O 3.31Å; N285-Y298 WeakPolarHBondContact CB-O 3.42Å
286I98.2Very high97Very high0 Ų024 Ų240%012%0.119CC..EExtended strand (participates in β ladder)trans-119.2138.5169.5-71.2160.3000107.4V245 V253 I255 A277 R278 Y279 I297 Y298 C300V245-I286 HydrophobicContact CB-CD1 4.11Å; V245-I286 HydrophobicContact CB-CG1 4.43Å; V245-I286 HydrophobicContact CG2-CD1 3.88Å; V245-I286 HydrophobicContact CG2-CG1 4.3Å; V245-I286 HydrophobicContact CG2-CG2 3.82Å; V253-I286 HydrophobicContact CG1-CG2 4.37Å; I255-I286 HydrophobicContact CD1-CD1 3.47Å; I255-I286 VanDerWaalsContact CD1-CD1 3.47Å; I255-I286 HydrophobicContact CG1-CD1 3.82Å; A277-I286 HydrophobicContact CB-CG2 4.49Å; R278-I286 CarbonylContact O-C 3.57Å; R278-I286 VanDerWaalsContact O-CA 3.31Å; R278-I286 WeakPolarHBondContact O-CA 3.4Å; Y279-I286 HydrophobicContact CD1-CD1 4.34Å; Y279-I286 HydrophobicContact CD1-CG1 3.63Å; Y279-I286 HydrophobicContact CE1-CD1 3.7Å; Y279-I286 HydrophobicContact CE1-CG1 3.51Å; Y279-I286 HydrophobicContact CG-CG1 4.25Å; I286-I297 CarbonylContact O-C 3.57Å; I286-I297 VanDerWaalsContact O-CA 3.28Å; I286-I297 WeakPolarHBondContact O-CA 3.18Å; I286-Y298 HydrophobicContact CB-CD2 4.06Å; I286-Y298 HydrophobicContact CG2-CD2 3.84Å; I286-Y298 HydrophobicContact CG2-CE2 4.43Å; I286-Y298 PolarHBondContact N-O 2.94Å; I286-Y298 PolarHBondContact O-N 3.39Å; I286-C300 WeakPolarHBondContact CD1-SG 3.48Å; I286-C300 VanDerWaalsContact CG1-SG 3.59Å
287I98.5Very high97Very high0 Ų023.7 Ų23.70%012%0.117CC..EExtended strand (participates in β ladder)trans-100.7144163.9-179.2168.4000109.6C19 W21 I32 A277 R278 V289 I295 M296 I297C19-I287 HydrophobicContact CB-CD1 4.09Å; W21-I287 HydrophobicContact CE3-CB 3.74Å; W21-I287 HydrophobicContact CE3-CG2 3.7Å; W21-I287 HydrophobicContact CZ3-CB 3.9Å; W21-I287 HydrophobicContact CZ3-CG2 4.35Å; I32-I287 HydrophobicContact CB-CD1 4.32Å; I32-I287 HydrophobicContact CD1-CD1 4.04Å; I32-I287 HydrophobicContact CG1-CD1 4.11Å; I32-I287 HydrophobicContact CG2-CD1 3.27Å; A277-I287 CarbonylContact C-O 3.52Å; A277-I287 WeakPolarHBondContact CA-O 3.36Å; R278-I287 HydrophobicContact CB-CG2 3.85Å; R278-I287 PolarHBondContact N-O 3.22Å; R278-I287 WeakPolarHBondContact O-CG2 3.29Å; R278-I287 PolarHBondContact O-N 3.46Å; I287-V289 HydrophobicContact CD1-CG1 4.41Å; I287-V289 HydrophobicContact CG1-CG1 4.35Å; I287-I295 HydrophobicContact CD1-CG2 3.62Å; I287-I295 HydrophobicContact CG1-CG2 3.79Å; I287-M296 CarbonylContact C-O 3.49Å; I287-M296 WeakPolarHBondContact CA-O 3.22Å; I287-I297 HydrophobicContact CB-CD1 3.66Å; I287-I297 HydrophobicContact CD1-CD1 4.03Å; I287-I297 HydrophobicContact CG1-CD1 3.7Å
288S98.8Very high96.9Very high0 Ų023.7 Ų23.70%012%0.117CC..EExtended strand (participates in β ladder)trans-136.2152.1162.862.40000112.4H270 C276 M296 Y298H270-S288 PolarHBondContact CD2-OG 3.18Å; H270-S288 WeakPolarHBondContact NE2-CB 3.29Å; H270-S288 PolarHBondContact NE2-OG 2.85Å; C276-S288 CarbonylContact O-C 3.57Å; C276-S288 WeakPolarHBondContact O-CA 3.34Å; S288-M296 PolarHBondContact N-O 2.82Å; S288-M296 PolarHBondContact O-N 2.79Å; S288-Y298 WeakPolarHBondContact OG-CE2 3.24Å; S288-Y298 PolarHBondContact OG-OH 3.04Å
289V98.8Very high96.7Very high0 Ų024.8 Ų24.80%013%0.125CC..EExtended strand (participates in β ladder)trans-143.1151.2-179.9-60.10000110.8I16 C19 T34 V274 W275 C276 I287 S294 I295I16-V289 HydrophobicContact CB-CB 3.84Å; I16-V289 HydrophobicContact CB-CG2 4.2Å; I16-V289 HydrophobicContact CD1-CB 4.41Å; I16-V289 HydrophobicContact CG2-CB 3.57Å; I16-V289 HydrophobicContact CG2-CG1 3.99Å; I16-V289 HydrophobicContact CG2-CG2 3.65Å; C19-V289 HydrophobicContact CB-CG1 3.88Å; C19-V289 HydrophobicContact CB-CG2 3.87Å; T34-V289 HydrophobicContact CG2-CG1 4.07Å; V274-V289 VanDerWaalsContact CG1-O 3.29Å; V274-V289 WeakPolarHBondContact CG1-O 3.45Å; W275-V289 PolarHBondContact N-O 3.18Å; C276-V289 HydrophobicContact CB-CG2 3.79Å; C276-V289 PolarHBondContact N-O 3.5Å; C276-V289 PolarHBondContact O-N 3.14Å; I287-V289 HydrophobicContact CD1-CG1 4.41Å; I287-V289 HydrophobicContact CG1-CG1 4.35Å; V289-S294 WeakPolarHBondContact CA-O 3.41Å; V289-I295 HydrophobicContact CG1-CB 4.33Å; V289-I295 HydrophobicContact CG1-CG1 3.97Å; V289-I295 HydrophobicContact CG1-CG2 4.16Å
290G98.3Very high96.3Very high0 Ų024.7 Ų24.70%013%0.127CC..EExtended strand (participates in β ladder)trans-163.2-169-174.600000115.9I16 Q273 D292 R293I16-G290 PolarHBondContact N-O 2.79Å; Q273-G290 CarbonylContact O-C 3.54Å; Q273-G290 WeakPolarHBondContact O-CA 3.4Å; G290-D292 PolarHBondContact O-N 2.89Å; G290-R293 PolarHBondContact O-N 3.14Å; G290-R293 VanDerWaalsContact O-N 3.14Å
291D98.5Very high95.6Very high42 Ų4229.5 Ų29.523%0.22517%0.167CC..THydrogen-bonded Turntrans-69.9-18.8-177.8-78-21.4000113.5D272 Q273 W275 R293D272-D291 HydrophobicContact CB-CB 3.94Å; Q273-D291 PolarHBondContact O-N 3.18Å; W275-D291 PolarHBondContact NE1-OD1 3.42Å; W275-D291 PolarHBondContact NE1-OD2 2.95Å; D291-R293 WeakPolarHBondContact O-CG 3.46Å; D291-R293 PolarHBondContact O-N 3.3Å; D291-R293 VanDerWaalsContact O-N 3.12Å
292D98Very high95.7Very high30 Ų3028.3 Ų28.316%0.1616%0.158CC..THydrogen-bonded Turntrans-71.70.7171.368.112.2000113.7H270 E271 D272 G290 S294H270-D292 VanDerWaalsContact CA-OD2 3.31Å; H270-D292 WeakPolarHBondContact CA-OD2 3.49Å; H270-D292 WeakPolarHBondContact CB-OD2 3.49Å; H270-D292 IonicContact CE1-OD1 2.66Å; H270-D292 IonicContact CE1-OD2 3.34Å; H270-D292 IonicContact CG-OD2 3.19Å; H270-D292 VanDerWaalsContact ND1-CG 3.31Å; H270-D292 IonicContact ND1-OD1 2.94Å; H270-D292 PolarHBondContact ND1-OD1 2.94Å; H270-D292 IonicContact ND1-OD2 2.87Å; H270-D292 PolarHBondContact ND1-OD2 2.82Å; E271-D292 HydrophobicContact CB-CB 4.28Å; E271-D292 PolarHBondContact N-OD2 3.44Å; D272-D292 HydrophobicContact CB-CB 4.13Å; G290-D292 PolarHBondContact O-N 2.89Å; D292-S294 PolarHBondContact O-N 2.75Å; D292-S294 VanDerWaalsContact OD1-CB 3.31Å; D292-S294 WeakPolarHBondContact OD1-CB 3.43Å; D292-S294 PolarHBondContact OD1-N 3.47Å; D292-S294 PolarHBondContact OD1-OG 3.27Å; D292-S294 PolarHBondContact OD2-OG 3.2Å
293R98Very high96Very high100 Ų10024.8 Ų24.838%0.37714%0.143SC..  trans63.823.7176.5-45177.4-78.2-173.3-7.1112.9Q10 A11 K13 E14 G290 D291Q10-R293 WeakPolarHBondContact CA-O 3.16Å; Q10-R293 PolarHBondContact N-O 3.46Å; A11-R293 PolarHBondContact N-O 2.75Å; K13-R293 WeakPolarHBondContact O-CD 3.38Å; K13-R293 PolarHBondContact O-NH1 3.45Å; K13-R293 VanDerWaalsContact O-NH1 3.09Å; E14-R293 WeakPolarHBondContact O-CG 3.19Å; G290-R293 PolarHBondContact O-N 3.14Å; G290-R293 VanDerWaalsContact O-N 3.14Å; D291-R293 WeakPolarHBondContact O-CG 3.46Å; D291-R293 PolarHBondContact O-N 3.3Å; D291-R293 VanDerWaalsContact O-N 3.12Å
294S98Very high96.2Very high4 Ų425.3 Ų25.33%0.02814%0.142CC..  trans-107.7149.1-179.776.10000112.1Q8 H270 V289 D292 M296Q8-S294 VanDerWaalsContact O-CA 3.26Å; Q8-S294 WeakPolarHBondContact O-CA 3.3Å; H270-S294 PolarHBondContact CE1-OG 2.74Å; H270-S294 PolarHBondContact ND1-OG 2.99Å; V289-S294 WeakPolarHBondContact CA-O 3.41Å; D292-S294 PolarHBondContact O-N 2.75Å; D292-S294 VanDerWaalsContact OD1-CB 3.31Å; D292-S294 WeakPolarHBondContact OD1-CB 3.43Å; D292-S294 PolarHBondContact OD1-N 3.47Å; D292-S294 PolarHBondContact OD1-OG 3.27Å; D292-S294 PolarHBondContact OD2-OG 3.2Å; S294-M296 VanDerWaalsContact OG-CE 3.22Å; S294-M296 WeakPolarHBondContact OG-CE 3.37Å
295I98.5Very high96.4Very high0 Ų023 Ų230%013%0.129CC..EExtended strand (participates in β ladder)trans-105.8124.7164.5-52.4167.6000106.8I7 Q8 A11 I16 T34 W44 L51 I287 V289 I297I7-I295 WeakPolarHBondContact CA-O 3.46Å; Q8-I295 HydrophobicContact CB-CB 4.22Å; Q8-I295 PolarHBondContact N-O 3.21Å; Q8-I295 PolarHBondContact O-N 2.55Å; A11-I295 HydrophobicContact CB-CD1 3.65Å; A11-I295 HydrophobicContact CB-CG1 3.74Å; I16-I295 HydrophobicContact CD1-CG1 4.09Å; T34-I295 HydrophobicContact CG2-CD1 3.61Å; T34-I295 HydrophobicContact CG2-CG1 4.01Å; W44-I295 HydrophobicContact CD2-CD1 4.15Å; W44-I295 VanDerWaalsContact CE2-CD1 3.44Å; W44-I295 HydrophobicContact CH2-CD1 4.41Å; W44-I295 HydrophobicContact CZ2-CD1 3.61Å; L51-I295 HydrophobicContact CD1-CB 4.05Å; L51-I295 HydrophobicContact CD1-CD1 4.35Å; L51-I295 HydrophobicContact CD1-CG2 3.74Å; I287-I295 HydrophobicContact CD1-CG2 3.62Å; I287-I295 HydrophobicContact CG1-CG2 3.79Å; V289-I295 HydrophobicContact CG1-CB 4.33Å; V289-I295 HydrophobicContact CG1-CG1 3.97Å; V289-I295 HydrophobicContact CG1-CG2 4.16Å; I295-I297 HydrophobicContact CG2-CD1 4.23Å
296M98.3Very high96.4Very high7 Ų724.2 Ų24.23%0.03414%0.136CC..EExtended strand (participates in β ladder)trans-115.2134.2174.9-55.7-163.4-173.900109.9I7 T269 H270 I287 S288 S294 Y298I7-M296 HydrophobicContact CG1-CG 4.39Å; I7-M296 HydrophobicContact CG2-CE 4.4Å; I7-M296 HydrophobicContact CG2-CG 4.38Å; T269-M296 VanDerWaalsContact CB-SD 3.56Å; T269-M296 WeakPolarHBondContact O-CE 3.26Å; T269-M296 PolarHBondContact OG1-SD 3Å; H270-M296 HydrophobicContact CB-CE 4.45Å; I287-M296 CarbonylContact C-O 3.49Å; I287-M296 WeakPolarHBondContact CA-O 3.22Å; S288-M296 PolarHBondContact N-O 2.82Å; S288-M296 PolarHBondContact O-N 2.79Å; S294-M296 VanDerWaalsContact OG-CE 3.22Å; S294-M296 WeakPolarHBondContact OG-CE 3.37Å; M296-Y298 HydrophobicContact CB-CE1 4.2Å; M296-Y298 HydrophobicContact CB-CE2 4.18Å
297I98.2Very high96.3Very high0 Ų025.8 Ų25.80%015%0.145CC..EExtended strand (participates in β ladder)trans-114.6126.4173.7-51-64.2000108.5K5 C6 W21 I32 W46 L51 N285 I286 I287 I295K5-I297 WeakPolarHBondContact CA-O 3.42Å; K5-I297 WeakPolarHBondContact CB-O 3.3Å; K5-I297 PolarHBondContact N-O 3.07Å; C6-I297 HydrophobicContact CB-CB 4.07Å; C6-I297 HydrophobicContact CB-CG1 4.22Å; C6-I297 PolarHBondContact N-O 3.39Å; C6-I297 PolarHBondContact O-N 3.24Å; W21-I297 HydrophobicContact CH2-CD1 4.04Å; W21-I297 HydrophobicContact CH2-CG2 3.8Å; W21-I297 HydrophobicContact CZ3-CD1 3.8Å; W21-I297 HydrophobicContact CZ3-CG2 4.09Å; I32-I297 HydrophobicContact CD1-CD1 3.95Å; W46-I297 HydrophobicContact CE3-CG1 4.22Å; W46-I297 HydrophobicContact CH2-CB 3.85Å; W46-I297 HydrophobicContact CH2-CG1 4Å; W46-I297 HydrophobicContact CH2-CG2 3.6Å; W46-I297 HydrophobicContact CZ2-CB 4.45Å; W46-I297 HydrophobicContact CZ2-CG2 3.7Å; W46-I297 HydrophobicContact CZ3-CB 4.11Å; W46-I297 HydrophobicContact CZ3-CG1 3.73Å; W46-I297 HydrophobicContact CZ3-CG2 4.18Å; L51-I297 HydrophobicContact CD1-CG1 4.28Å; N285-I297 HydrophobicContact CB-CG2 4.01Å; I286-I297 CarbonylContact O-C 3.57Å; I286-I297 VanDerWaalsContact O-CA 3.28Å; I286-I297 WeakPolarHBondContact O-CA 3.18Å; I287-I297 HydrophobicContact CB-CD1 3.66Å; I287-I297 HydrophobicContact CD1-CD1 4.03Å; I287-I297 HydrophobicContact CG1-CD1 3.7Å; I295-I297 HydrophobicContact CG2-CD1 4.23Å
298Y97.5Very high96.1Very high0 Ų027.6 Ų27.60%016%0.156CC..EExtended strand (participates in β ladder)trans-110.7144177.2-45.5-79000110.5S3 T4 V253 F267 T269 N285 I286 S288 M296S3-Y298 CarbonylContact O-C 3.54Å; S3-Y298 VanDerWaalsContact O-CA 3.29Å; S3-Y298 WeakPolarHBondContact O-CA 3.48Å; T4-Y298 HydrophobicContact CG2-CD1 4.26Å; T4-Y298 HydrophobicContact CG2-CE1 4.26Å; V253-Y298 HydrophobicContact CB-CE2 4.46Å; V253-Y298 HydrophobicContact CG1-CE2 4.42Å; V253-Y298 HydrophobicContact CG2-CE2 4.35Å; F267-Y298 HydrophobicContact CB-CD1 4.33Å; F267-Y298 HydrophobicContact CB-CE1 3.75Å; F267-Y298 AromaticContact CD1-CD1 3.45Å; F267-Y298 HydrophobicContact CD1-CD1 3.45Å; F267-Y298 VanDerWaalsContact CD1-CD1 3.45Å; F267-Y298 AromaticContact CD1-CE1 3.7Å; F267-Y298 HydrophobicContact CD1-CE1 3.7Å; F267-Y298 HydrophobicContact CD1-CG 4.1Å; F267-Y298 AromaticContact CD2-CD1 3.95Å; F267-Y298 HydrophobicContact CD2-CD1 3.95Å; F267-Y298 AromaticContact CD2-CD2 3.94Å; F267-Y298 HydrophobicContact CD2-CD2 3.94Å; F267-Y298 HydrophobicContact CD2-CE1 4.12Å; F267-Y298 HydrophobicContact CD2-CE2 4.09Å; F267-Y298 AromaticContact CD2-CG 3.85Å; F267-Y298 HydrophobicContact CD2-CG 3.85Å; F267-Y298 AromaticContact CE1-CD1 3.55Å; F267-Y298 HydrophobicContact CE1-CD1 3.55Å; F267-Y298 HydrophobicContact CE1-CE1 4.28Å; F267-Y298 AromaticContact CE1-CG 3.91Å; F267-Y298 HydrophobicContact CE1-CG 3.91Å; F267-Y298 HydrophobicContact CE2-CD1 4.03Å; F267-Y298 AromaticContact CE2-CD2 3.96Å; F267-Y298 HydrophobicContact CE2-CD2 3.96Å; F267-Y298 AromaticContact CE2-CG 3.64Å; F267-Y298 HydrophobicContact CE2-CG 3.64Å; F267-Y298 AromaticContact CG-CD1 3.66Å; F267-Y298 HydrophobicContact CG-CD1 3.66Å; F267-Y298 HydrophobicContact CG-CD2 4.4Å; F267-Y298 AromaticContact CG-CE1 3.6Å; F267-Y298 HydrophobicContact CG-CE1 3.6Å; F267-Y298 HydrophobicContact CG-CE2 4.33Å; F267-Y298 HydrophobicContact CG-CG 4.06Å; F267-Y298 AromaticContact CG-CZ 3.94Å; F267-Y298 VanDerWaalsContact CZ-CB 3.46Å; F267-Y298 AromaticContact CZ-CD1 3.84Å; F267-Y298 HydrophobicContact CZ-CD1 3.84Å; F267-Y298 HydrophobicContact CZ-CD2 4.45Å; F267-Y298 AromaticContact CZ-CG 3.67Å; F267-Y298 HydrophobicContact CZ-CG 3.67Å; T269-Y298 PolarHBondContact OG1-OH 2.6Å; N285-Y298 CarbonylContact C-O 3.55Å; N285-Y298 WeakPolarHBondContact CA-O 3.31Å; N285-Y298 WeakPolarHBondContact CB-O 3.42Å; I286-Y298 HydrophobicContact CB-CD2 4.06Å; I286-Y298 HydrophobicContact CG2-CD2 3.84Å; I286-Y298 HydrophobicContact CG2-CE2 4.43Å; I286-Y298 PolarHBondContact N-O 2.94Å; I286-Y298 PolarHBondContact O-N 3.39Å; S288-Y298 WeakPolarHBondContact OG-CE2 3.24Å; S288-Y298 PolarHBondContact OG-OH 3.04Å; M296-Y298 HydrophobicContact CB-CE1 4.2Å; M296-Y298 HydrophobicContact CB-CE2 4.18Å
299Q95.1Very high95.9Very high86 Ų8629.8 Ų29.840%0.40217%0.168SC..EExtended strand (participates in β ladder)trans-84.2133.4168.4-178.3167.5-3.200109.9Y2 S3 K5Y2-Q299 WeakPolarHBondContact CA-O 3.47Å; S3-Q299 PolarHBondContact N-O 3.42Å; S3-Q299 PolarHBondContact O-N 3.35Å; K5-Q299 HydrophobicContact CD-CB 4.3Å
300C89.4Confident95.7Very high15 Ų1532.3 Ų32.310%0.10118%0.182CC..  trans-88.4148.4170.2-66.90000111.3Y2 N284 I286Y2-C300 HydrophobicContact CD1-CB 4.37Å; Y2-C300 HydrophobicContact CE1-CB 3.87Å; N284-C300 PolarHBondContact O-N 3.05Å; I286-C300 WeakPolarHBondContact CD1-SG 3.48Å; I286-C300 VanDerWaalsContact CG1-SG 3.59Å
301A80.3Confident95.4Very high103 Ų10335.2 Ų35.285%0.85120%0.198SC*.  trans-790177.500000112.1Y2Y2-A301 HydrophobicContact CD2-CB 4.15Å; Y2-A301 HydrophobicContact CE1-CB 4.39Å; Y2-A301 HydrophobicContact CE2-CB 3.89Å; Y2-A301 HydrophobicContact CG-CB 4.5Å

Retrieved 301 of 301 residues in 126.9 ms (Link to these results)

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