Mercurial > repos > bgruening > ctb_frankenstein_ligand
changeset 0:7a4306d69801 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
| author | bgruening |
|---|---|
| date | Mon, 04 May 2020 07:41:13 -0400 |
| parents | |
| children | 8e214e52e461 |
| files | rbdock.py rdock_macros.xml select_points_SDF.py select_points_SDF.xml test-data/broken_ligand.sdf test-data/input.sdf test-data/input_v3000.sdf test-data/ligand.mol test-data/ligand.sdf test-data/ligands_names.sdf test-data/ligands_nonames.sdf test-data/poses-ascending.sdf test-data/poses-desc-noglobal.sdf test-data/poses-descending.sdf test-data/poses-filt-0.2.sdf test-data/poses-filt-only.sdf test-data/poses.sdf test-data/receptor.as test-data/receptor.mol2 test-data/receptor.prm test-data/select_points_output.sdf test-data/select_points_output_v3000.sdf test-data/wrong_receptor.prm |
| diffstat | 23 files changed, 11754 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/rbdock.py Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,28 @@ +import subprocess +import argparse + +def main(): + parser = argparse.ArgumentParser(description='Simple wrapper for rbdock') + parser.add_argument('-n', '--num', type=int, help='Number of docking poses to generate') + parser.add_argument('-s', '--seed', type=int, help='Random seed') + args = parser.parse_args() + + cmd = ['rbdock', '-i', 'ligands.sdf', '-r', 'receptor.prm', '-p', 'dock.prm', '-n', str(args.num), '-o', 'rdock_output'] + if args.seed != None: + cmd += ['-s', str(args.seed)] + + ps = subprocess.Popen(cmd, stdout=subprocess.PIPE) + + error_counter = 0 + for stdout_line in iter(ps.stdout.readline, ''): + if 'RBT_DOCKING_ERROR' in str(stdout_line): + error_counter += 1 + if error_counter == 10: + print(ps.stdout) + exit(23) + if ps.poll() != None: + print(ps.stdout) + exit(int(ps.poll())) + +if __name__ == "__main__": + main()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/rdock_macros.xml Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,12 @@ +<macros> + <xml name="citations"> + <citations> + <citation type="doi">10.1371/journal.pcbi.1003571</citation> + </citations> + </xml> + <xml name="requirements"> + <requirements> + <requirement type="package" version="2013.1-0">rdock</requirement> + </requirements> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/select_points_SDF.py Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,90 @@ +import argparse + +def get_coordinates(lines): + version = lines[3][34:39] + molecule = [] + if version == 'V2000': + natom = int(lines[3][:3].strip()) + for i in range(1, natom + 1): + temp = [] + j = 3 + i + x = float(lines[j][:10].strip()) + y = float(lines[j][11:20].strip()) + z = float(lines[j][21:30].strip()) + temp.extend([x, y, z]) + molecule.append(temp) + else: + read = 0 + for line in lines: + if "END ATOM" in line: + read = 0 + break + if read: + temp = [] + a = line.split(" ") + x, y, z = float(a[5]), float(a[6]), float(a[7]) + temp.extend([x, y, z]) + molecule.append(temp) + if "BEGIN ATOM" in line: + read = 1 + return molecule + + +def select_points(all_coordinates): + tol = 1.5 + select = [] + + for molecule in all_coordinates: + for coordinates in molecule: + tv = 0 + temp = [] + x, y, z = coordinates + for record in select: + xr, yr, zr = record + if xr-tol < x and x < xr+tol and \ + yr-tol < y and y < yr+tol and \ + zr-tol < z and z < zr+tol: + tv = 1 + break + if tv == 1: + continue + temp.extend([x, y, z]) + select.append(temp) + return select + + +def sdfout(centers, writer): + n = len(centers) + writer.write("Frankenstein_ligand\nGalaxy select_points_sdf tool\n\n") + writer.write("%3d 0 0 0 0 0 0 0 0 0999 V2000\n" % n) + for record in centers: + x, y, z = record + writer.write("%10.4f%10.4f%10.4f C 0 0 0 0 0 0 0 0 0 0 0 0\n" % (x, y, z)) + + writer.write("M END\n$$$$\n") + + +def main(): + parser = argparse.ArgumentParser(description='RDKit screen') + parser.add_argument('-i', '--input', + help="Input file") + parser.add_argument('-o', '--output', + help="Base name for output file (no extension).") + args = parser.parse_args() + + mol_coordinates = [] + all_coordinates = [] + with open(args.input) as file: + for line in file: + if line.strip() == '$$$$': + temp = get_coordinates(mol_coordinates) + all_coordinates.append(temp) + mol_coordinates.clear() + else: + mol_coordinates.append(line) + centers = select_points(all_coordinates) + with open(args.output, 'w+') as writer: + sdfout(centers, writer) + +if __name__ == "__main__": + main()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/select_points_SDF.xml Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,62 @@ +<tool id="ctb_frankenstein_ligand" name="Create Frankenstein ligand" version="0.1.0"> + <description>for docking active site definition</description> + <requirements> + <requirement type="package" version="3.7">python</requirement> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + python '$__tool_directory__/select_points_SDF.py' + -i '$infile' + -o '$outfile' + ]]></command> + <inputs> + <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF format"/> + </inputs> + <outputs> + <data name="outfile" format="sdf"/> + </outputs> + <tests> + <test> + <param name="infile" value="input.sdf" ftype="sdf"/> + <output name="outfile" ftype='sdf' file="select_points_output.sdf"/> + </test> + <test> + <param name="infile" value="input_v3000.sdf" ftype="sdf"/> + <output name="outfile" ftype='sdf' file="select_points_output_v3000.sdf"/> + </test> + </tests> + <help><![CDATA[ + +.. class:: infomark + +**What it does** + +Converts an SD file containing multiple molecules into a 'Frankenstein ligand' with a 3D shape combining all ligands, which can be used for definition of an active site with rDock. + +This tool is based on a Perl script originally written by Peter Schmidtke. + +_____ + +.. class:: infomark + +**Input** + + - SD file containing multiple molecules. + +_____ + +.. class:: infomark + +**Output** + + - SD file containing the 'Frankenstein ligand'. + ]]></help> + <citations> + <citation type="doi">10.1371/journal.pcbi.1003571</citation> + <citation type="bibtex"> + @article{rdock, + author = {Peter Schmidtke}, + title = {'Select points' script for generation of a Frankenstein ligand}, + url = {https://github.com/InformaticsMatters/docking-validation/blob/master/scripts/select_points_SDF.pl} + }</citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/broken_ligand.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,159 @@ +Cc1ccsc1C1(O)CCOC1 + OpenBabel03262013053D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 2.6244 -0.3204 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1487 -0.0653 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5577 1.2199 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7851 1.2166 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4005 -0.3714 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1829 -0.9540 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7593 -3.2703 1.1063 C 0 0 3 0 0 0 0 0 0 0 0 0 + 0.3797 -2.5572 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7298 -2.3113 -0.2964 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3797 -2.5572 0.0072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 0.3797 -2.5572 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3797 -2.5572 0.0072 C 0 0 0 0 0 2 0 0 0 0 0 0 + 3.1460 0.6144 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8955 -0.8785 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8896 -0.8781 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1148 2.0915 0.0058 H 0 0 0 0 0 0 0 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,602 @@ + + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4790 -4.3410 26.0680 S 0 0 1 0 0 0 0 0 0 0 0 0 + 7.1910 -5.0190 26.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 -3.4430 27.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4960 -3.4980 24.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7540 -3.0340 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8760 -1.0500 23.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1060 -0.7790 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2420 0.7320 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 13 12 2 0 + 10 11 2 0 + 11 12 1 0 +M END +$$$$ + + RDKit 3D + 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0 0 0 + 8.3620 -0.4870 26.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0160 -1.6150 25.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7190 -2.6420 23.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3150 -1.4200 23.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5520 -1.3130 22.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7390 -0.2970 24.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6020 -0.3790 24.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 4 1 0 + 2 9 1 0 + 4 7 1 0 + 9 8 1 0 + 3 10 2 0 + 10 5 1 0 + 10 11 1 0 + 7 5 1 0 + 5 8 1 0 + 6 11 1 0 + 6 12 1 0 + 12 13 2 0 + 12 18 1 0 + 13 14 1 0 + 18 17 2 0 + 14 15 2 0 + 15 16 1 0 + 15 17 1 0 +M END +$$$$ + + RDKit 3D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 9.0650 -4.7370 27.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2630 -5.0400 26.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.5520 -4.5380 25.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4810 -3.0380 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7300 -2.7840 24.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6860 -1.6170 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0770 -1.2320 23.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9690 -0.1320 24.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2030 -0.0890 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2070 -1.2250 22.2850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7550 -1.8900 22.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5600 -3.6210 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1750 -4.4830 25.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 1 0 + 2 13 1 0 + 3 4 1 0 + 13 12 1 0 + 4 5 1 0 + 5 6 1 0 + 5 12 1 0 + 6 7 1 0 + 7 8 1 0 + 7 11 2 0 + 8 9 2 0 + 11 10 1 0 + 9 10 1 0 +M END +$$$$ + + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 9.3500 0.5820 20.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8190 -0.3940 21.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4750 -1.1740 22.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7480 -0.7020 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9040 -1.0710 22.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1270 -0.5950 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1750 0.2530 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0060 0.6220 24.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7860 0.1450 23.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5250 -0.8400 20.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7990 -0.1210 19.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5920 0.4820 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9180 1.1640 19.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 1.1840 17.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6140 0.5890 17.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2940 -0.0560 18.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 10 1 0 + 3 4 1 0 + 10 11 1 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 9 8 2 0 + 6 7 2 0 + 7 8 1 0 + 11 12 2 0 + 11 16 1 0 + 12 13 1 0 + 16 15 2 0 + 13 14 2 0 + 14 15 1 0 +M END +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 3.0170 1.3310 24.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0520 2.1780 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1930 2.3160 22.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3250 1.4190 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9940 0.1890 21.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4150 0.3110 20.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4820 -0.4590 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8600 -0.3400 18.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2220 0.4740 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1900 1.2110 18.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7430 1.1700 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9740 3.1250 23.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7790 3.1640 24.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6740 4.6020 24.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8170 4.5440 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4170 2.7610 23.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 13 12 1 6 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 11 1 0 + 7 8 1 0 + 11 10 2 0 + 8 9 2 0 + 9 10 1 0 + 13 14 1 0 + 13 18 1 0 + 14 15 1 0 + 18 17 1 0 + 15 16 1 0 + 16 17 1 0 +M END +$$$$ + + RDKit 3D + + 16 17 0 0 0 0 0 0 0 0999 V2000 + 9.3830 0.8760 21.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8150 0.1360 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9190 -0.3100 23.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.4420 -1.3750 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9510 -1.5510 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9210 -0.5420 24.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4050 -0.5680 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5350 -0.3690 21.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9680 0.0670 20.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7290 0.6970 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.1130 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9450 0.8930 17.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1270 0.2980 17.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6630 -0.1160 18.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 10 1 0 + 4 3 1 1 + 10 11 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 9 8 1 0 + 6 7 1 0 + 7 8 1 0 + 11 12 2 0 + 11 16 1 0 + 12 13 1 0 + 16 15 2 0 + 13 14 2 0 + 14 15 1 0 +M END +$$$$ + + RDKit 3D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 10.3170 3.0110 22.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5290 1.7710 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1930 1.2720 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1480 1.1080 23.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8030 -1.1880 23.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7260 -0.4540 23.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1510 -0.5360 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1570 0.3870 23.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4110 0.1800 22.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2160 -1.2120 21.7920 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5290 -1.5290 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 4 2 1 6 + 4 5 1 0 + 4 8 1 0 + 5 6 1 0 + 8 7 1 0 + 8 9 1 6 + 6 7 1 0 + 9 10 1 0 + 9 13 2 0 + 10 11 2 0 + 13 12 1 0 + 11 12 1 0 +M END +$$$$ + + RDKit 3D + + 11 11 0 0 0 0 0 0 0 0999 V2000 + 9.5010 5.0330 22.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5900 0.9820 23.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3470 5.0850 25.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3510 1.0470 23.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7070 6.0420 23.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8100 2.3190 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4810 3.5080 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7250 3.3780 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2860 2.1310 22.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3900 -0.7680 22.6610 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8200 5.0300 23.9710 S 0 0 2 0 0 0 0 0 0 0 0 0 + 11 1 1 6 + 11 3 2 0 + 11 5 2 0 + 11 7 1 0 + 2 4 2 0 + 2 9 1 0 + 2 10 1 0 + 4 6 1 0 + 9 8 2 0 + 6 7 2 0 + 7 8 1 0 +M END +$$$$ + + RDKit 3D + + 7 7 0 0 0 0 0 0 0 0999 V2000 + 3.7850 2.0230 19.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7510 1.1870 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1930 0.1020 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1180 -0.7710 19.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6310 -0.5440 18.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2960 0.4610 17.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3600 1.3160 17.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 7 1 0 + 3 4 1 0 + 7 6 2 0 + 4 5 2 0 + 5 6 1 0 +M END +$$$$ + + RDKit 3D + + 15 16 0 0 0 0 0 0 0 0999 V2000 + 9.9560 1.4220 21.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8170 0.4550 21.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3620 -5.9270 25.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6490 -0.6980 22.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2640 -1.8400 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9450 -0.5990 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5930 -4.0990 25.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8740 -1.7100 24.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5130 -2.9150 24.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1850 -2.9020 23.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9660 -5.9220 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3510 -4.8000 26.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7670 -4.2080 26.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 + 2 4 1 0 + 4 5 2 0 + 4 6 1 0 + 3 13 1 0 + 3 14 1 0 + 13 12 1 0 + 14 15 1 0 + 5 10 1 0 + 6 8 2 0 + 10 9 2 0 + 8 9 1 0 + 7 9 1 0 + 7 11 1 0 + 7 15 1 0 + 11 12 1 0 +M END +$$$$ + + RDKit 3D + + 19 21 0 0 0 0 0 0 0 0999 V2000 + 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 4 1 0 + 2 10 1 0 + 4 6 1 0 + 10 8 1 0 + 3 11 2 0 + 11 5 1 0 + 11 12 1 0 + 6 5 1 0 + 5 8 1 0 + 7 14 1 0 + 7 15 1 0 + 14 13 2 0 + 15 9 2 0 + 15 19 1 0 + 9 16 1 0 + 16 17 2 0 + 12 13 1 0 + 13 19 1 0 + 19 18 2 0 + 17 18 1 0 +M END +$$$$ + + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 2 3 2 0 + 2 8 1 0 + 4 7 1 0 + 8 15 1 0 + 8 18 1 0 + 7 9 2 0 + 7 14 1 0 + 5 12 3 0 + 12 11 1 0 + 6 16 1 0 + 6 17 1 0 + 16 15 1 0 + 17 18 1 0 + 9 10 1 0 + 14 13 2 0 + 10 11 2 0 + 11 13 1 0 +M END +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_v3000.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,721 @@ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 13 13 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.879 -5.496 26.173 0 +M V30 2 S 8.479 -4.341 26.068 0 +M V30 3 O 7.191 -5.019 26.229 0 +M V30 4 O 8.434 -3.443 27.212 0 +M V30 5 N 8.496 -3.498 24.592 0 +M V30 6 C 9.754 -3.034 24.058 0 +M V30 7 C 9.568 -1.826 23.151 0 +M V30 8 C 10.876 -1.05 23.144 0 +M V30 9 C 11.906 -1.461 22.316 0 +M V30 10 C 13.106 -0.779 22.318 0 +M V30 11 C 13.277 0.318 23.15 0 +M V30 12 C 12.242 0.732 23.981 0 +M V30 13 C 11.039 0.041 23.983 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 CFG=1 +M V30 2 2 2 3 +M V30 3 2 2 4 +M V30 4 1 2 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 2 8 9 +M V30 9 1 8 13 +M V30 10 1 9 10 +M V30 11 2 10 11 +M V30 12 1 11 12 +M V30 13 2 13 12 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 16 17 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.522 5.385 22.964 0 +M V30 2 C 10.691 5.736 23.881 0 +M V30 3 O 10.466 6.316 24.874 0 +M V30 4 N 12.074 5.388 23.622 0 +M V30 5 C 12.492 4.65 22.451 0 +M V30 6 C 13.176 3.375 22.918 0 +M V30 7 C 12.21 2.317 23.457 0 +M V30 8 C 11.139 2.487 24.321 0 +M V30 9 N 10.572 1.301 24.525 0 +M V30 10 C 11.236 0.338 23.821 0 +M V30 11 C 11.03 -1.062 23.693 0 +M V30 12 C 11.88 -1.812 22.883 0 +M V30 13 C 12.929 -1.186 22.198 0 +M V30 14 C 13.128 0.182 22.323 0 +M V30 15 C 12.267 0.946 23.147 0 +M V30 16 F 13.769 -1.898 21.404 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 2 7 8 +M V30 8 1 7 15 +M V30 9 1 8 9 +M V30 10 1 9 10 +M V30 11 2 15 10 +M V30 12 1 10 11 +M V30 13 2 11 12 +M V30 14 1 12 13 +M V30 15 2 13 14 +M V30 16 1 13 16 +M V30 17 1 15 14 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 11 11 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.164 -0.784 22.54 0 +M V30 2 C 9.263 -0.157 21.478 0 +M V30 3 O 9.587 0.859 20.967 0 +M V30 4 N 8.014 -0.798 21.104 0 +M V30 5 C 7.156 -0.207 20.089 0 +M V30 6 C 7.523 -0.265 18.751 0 +M V30 7 N 6.767 0.259 17.805 0 +M V30 8 C 5.637 0.861 18.103 0 +M V30 9 C 5.189 0.976 19.412 0 +M V30 10 C 5.964 0.425 20.434 0 +M V30 11 C 5.528 0.522 21.894 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 5 10 +M V30 7 1 6 7 +M V30 8 2 7 8 +M V30 9 1 8 9 +M V30 10 2 10 9 +M V30 11 1 10 11 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 14 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.659 -1.502 21.806 0 +M V30 2 O 12.321 -1.637 23.035 0 +M V30 3 C 13.073 -0.525 23.444 0 +M V30 4 O 14.218 -0.657 23.684 0 +M V30 5 C 12.42 0.849 23.571 0 +M V30 6 C 11.17 0.983 24.168 0 +M V30 7 C 10.588 2.24 24.264 0 +M V30 8 C 11.27 3.343 23.759 0 +M V30 9 C 12.512 3.207 23.159 0 +M V30 10 C 13.085 1.956 23.065 0 +M V30 11 S 10.543 4.988 23.864 0 +M V30 12 O 11.527 6.005 23.481 0 +M V30 13 O 10.243 5.326 25.257 0 +M V30 14 N 9.156 5.076 22.863 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 2 3 4 +M V30 4 1 3 5 +M V30 5 2 5 6 +M V30 6 1 5 10 +M V30 7 1 6 7 +M V30 8 2 7 8 +M V30 9 1 8 9 +M V30 10 1 8 11 +M V30 11 2 10 9 +M V30 12 2 11 12 +M V30 13 2 11 13 +M V30 14 1 11 14 CFG=6 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 15 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.935 -0.519 25.099 0 +M V30 2 N 11.151 -0.499 24.314 0 +M V30 3 C 11.474 -1.689 23.578 0 +M V30 4 C 12.697 -1.643 22.689 0 +M V30 5 C 13.671 -0.515 22.98 0 +M V30 6 C 12.922 0.832 23.205 0 +M V30 7 C 13.477 2.046 22.748 0 +M V30 8 C 12.789 3.242 22.951 0 +M V30 9 C 11.542 3.203 23.613 0 +M V30 10 C 10.985 2.006 24.067 0 +M V30 11 C 11.683 0.797 23.859 0 +M V30 12 S 10.612 4.716 23.911 0 +M V30 13 O 10.162 4.686 25.304 0 +M V30 14 O 9.335 4.69 23.184 0 +M V30 15 N 11.566 6.082 23.538 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 2 11 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 7 2 11 6 +M V30 8 1 6 7 +M V30 9 2 7 8 +M V30 10 1 8 9 +M V30 11 2 9 10 +M V30 12 1 9 12 +M V30 13 1 11 10 +M V30 14 2 12 13 +M V30 15 2 12 14 +M V30 16 1 12 15 CFG=1 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 11 11 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 8.94 -0.033 27.796 0 +M V30 2 C 9.063 -0.505 26.355 0 +M V30 3 N 10.132 0.251 25.738 0 +M V30 4 C 10.93 -0.252 24.643 0 +M V30 5 C 10.571 -1.39 23.931 0 +M V30 6 C 11.365 -1.819 22.878 0 +M V30 7 C 12.505 -1.087 22.565 0 +M V30 8 C 13.425 -1.516 21.429 0 +M V30 9 N 14.117 -1.821 20.577 0 +M V30 10 C 12.797 0.04 23.321 0 +M V30 11 N 12.014 0.425 24.323 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 2 4 5 +M V30 5 1 4 11 +M V30 6 1 5 6 +M V30 7 2 6 7 +M V30 8 1 7 8 +M V30 9 1 7 10 +M V30 10 3 8 9 +M V30 11 2 11 10 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 18 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 5.859 3.541 30.972 0 +M V30 2 N 6.082 2.675 29.814 0 +M V30 3 O 7.275 -1.828 28.156 0 +M V30 4 C 5.517 1.348 30.044 0 +M V30 5 N 6.991 0.428 28.289 0 +M V30 6 O 8.891 -1.708 26.008 0 +M V30 7 C 5.62 0.5 28.799 0 +M V30 8 C 7.746 1.686 28.303 0 +M V30 9 C 7.508 2.52 29.544 0 +M V30 10 C 7.511 -0.691 27.746 0 +M V30 11 C 8.362 -0.487 26.504 0 +M V30 12 C 10.016 -1.615 25.229 0 +M V30 13 C 10.582 -2.755 24.68 0 +M V30 14 C 11.719 -2.642 23.894 0 +M V30 15 C 12.315 -1.42 23.641 0 +M V30 16 C 13.552 -1.313 22.788 0 +M V30 17 C 11.739 -0.297 24.197 0 +M V30 18 C 10.602 -0.379 24.981 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 2 9 +M V30 4 2 3 10 +M V30 5 1 4 7 +M V30 6 1 10 5 +M V30 7 1 7 5 +M V30 8 1 5 8 +M V30 9 1 6 11 +M V30 10 1 6 12 +M V30 11 1 9 8 +M V30 12 1 10 11 +M V30 13 2 12 13 +M V30 14 1 12 18 +M V30 15 1 13 14 +M V30 16 2 14 15 +M V30 17 1 15 16 +M V30 18 1 15 17 +M V30 19 2 18 17 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 9.065 -4.737 27.698 0 +M V30 2 C 9.263 -5.04 26.338 0 +M V30 3 C 10.552 -4.538 25.949 0 +M V30 4 C 10.481 -3.038 25.685 0 +M V30 5 N 9.73 -2.784 24.499 0 +M V30 6 C 9.686 -1.617 24.127 0 +M V30 7 C 11.077 -1.232 23.612 0 +M V30 8 C 11.969 -0.132 24.171 0 +M V30 9 C 13.203 -0.089 23.441 0 +M V30 10 S 13.207 -1.225 22.285 0 +M V30 11 C 11.755 -1.89 22.536 0 +M V30 12 C 8.56 -3.621 24.346 0 +M V30 13 C 8.175 -4.483 25.564 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 CFG=1 +M V30 2 1 2 3 +M V30 3 1 2 13 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 7 1 5 12 +M V30 8 1 6 7 +M V30 9 1 7 8 +M V30 10 2 7 11 +M V30 11 2 8 9 +M V30 12 1 9 10 +M V30 13 1 11 10 +M V30 14 1 13 12 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 16 17 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 9.35 0.582 20.901 0 +M V30 2 C 8.819 -0.394 21.324 0 +M V30 3 N 9.475 -1.174 22.337 0 +M V30 4 C 10.748 -0.702 22.795 0 +M V30 5 C 11.904 -1.071 22.128 0 +M V30 6 C 13.127 -0.595 22.568 0 +M V30 7 C 13.175 0.253 23.664 0 +M V30 8 C 12.006 0.622 24.323 0 +M V30 9 C 10.786 0.145 23.888 0 +M V30 10 N 7.525 -0.84 20.854 0 +M V30 11 C 6.799 -0.121 19.829 0 +M V30 12 C 5.592 0.482 20.163 0 +M V30 13 C 4.918 1.164 19.155 0 +M V30 14 C 5.47 1.184 17.877 0 +M V30 15 N 6.614 0.589 17.611 0 +M V30 16 C 7.294 -0.056 18.533 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 2 10 +M V30 4 1 3 4 +M V30 5 2 4 5 +M V30 6 1 4 9 +M V30 7 1 5 6 +M V30 8 2 6 7 +M V30 9 1 7 8 +M V30 10 2 9 8 +M V30 11 1 10 11 +M V30 12 2 11 12 +M V30 13 1 11 16 +M V30 14 1 12 13 +M V30 15 2 13 14 +M V30 16 1 14 15 +M V30 17 2 16 15 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 18 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 3.017 1.331 24.236 0 +M V30 2 C 3.052 2.178 23.393 0 +M V30 3 N 4.193 2.316 22.503 0 +M V30 4 C 5.325 1.419 22.576 0 +M V30 5 C 4.994 0.189 21.735 0 +M V30 6 C 5.415 0.311 20.271 0 +M V30 7 C 6.482 -0.459 19.805 0 +M V30 8 C 6.86 -0.34 18.474 0 +M V30 9 N 6.222 0.474 17.664 0 +M V30 10 C 5.19 1.211 18.08 0 +M V30 11 C 4.743 1.17 19.397 0 +M V30 12 N 1.974 3.125 23.19 0 +M V30 13 C 0.779 3.164 24.006 0 +M V30 14 C 0.674 4.602 24.521 0 +M V30 15 C -0.645 4.853 25.235 0 +M V30 16 C -1.817 4.544 24.313 0 +M V30 17 C -1.766 3.115 23.79 0 +M V30 18 C -0.417 2.761 23.156 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 2 12 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 7 2 6 7 +M V30 8 1 6 11 +M V30 9 1 7 8 +M V30 10 2 8 9 +M V30 11 1 9 10 +M V30 12 2 11 10 +M V30 13 1 13 12 CFG=6 +M V30 14 1 13 14 +M V30 15 1 13 18 +M V30 16 1 14 15 +M V30 17 1 15 16 +M V30 18 1 16 17 +M V30 19 1 18 17 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 16 17 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 9.383 0.876 21.023 0 +M V30 2 C 8.815 0.136 21.759 0 +M V30 3 C 9.393 -0.317 23.094 0 +M V30 4 C 10.919 -0.31 23.071 0 +M V30 5 C 11.442 -1.375 22.111 0 +M V30 6 C 12.951 -1.551 22.211 0 +M V30 7 C 13.435 -1.707 23.642 0 +M V30 8 C 12.921 -0.542 24.471 0 +M V30 9 C 11.405 -0.568 24.489 0 +M V30 10 N 7.535 -0.369 21.378 0 +M V30 11 C 6.968 0.067 20.143 0 +M V30 12 C 5.729 0.697 20.192 0 +M V30 13 C 5.209 1.113 18.967 0 +M V30 14 C 5.945 0.893 17.814 0 +M V30 15 N 7.127 0.298 17.845 0 +M V30 16 C 7.663 -0.116 18.963 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 2 10 +M V30 4 1 4 3 CFG=1 +M V30 5 1 4 5 +M V30 6 1 4 9 +M V30 7 1 5 6 +M V30 8 1 6 7 +M V30 9 1 7 8 +M V30 10 1 9 8 +M V30 11 1 10 11 +M V30 12 2 11 12 +M V30 13 1 11 16 +M V30 14 1 12 13 +M V30 15 2 13 14 +M V30 16 1 14 15 +M V30 17 2 16 15 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 10.317 3.011 22.249 0 +M V30 2 C 9.529 1.771 22.243 0 +M V30 3 O 9.193 1.272 21.189 0 +M V30 4 C 9.148 1.108 23.61 0 +M V30 5 C 7.824 1.011 23.765 0 +M V30 6 C 7.435 -0.497 23.348 0 +M V30 7 C 8.803 -1.188 23.006 0 +M V30 8 C 9.726 -0.454 23.685 0 +M V30 9 C 11.151 -0.536 23.085 0 +M V30 10 C 12.157 0.387 23.463 0 +M V30 11 C 13.411 0.18 22.836 0 +M V30 12 S 13.216 -1.212 21.792 0 +M V30 13 C 11.529 -1.529 22.159 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 4 2 CFG=6 +M V30 4 1 4 5 +M V30 5 1 4 8 +M V30 6 1 5 6 +M V30 7 1 6 7 +M V30 8 1 8 7 +M V30 9 1 8 9 CFG=6 +M V30 10 1 9 10 +M V30 11 2 9 13 +M V30 12 2 10 11 +M V30 13 1 11 12 +M V30 14 1 13 12 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 11 11 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 9.501 5.033 22.996 0 +M V30 2 C 12.59 0.982 23.125 0 +M V30 3 O 10.347 5.085 25.299 0 +M V30 4 C 11.351 1.047 23.77 0 +M V30 5 O 11.707 6.042 23.503 0 +M V30 6 C 10.81 2.319 24.039 0 +M V30 7 C 11.481 3.508 23.675 0 +M V30 8 C 12.725 3.378 23.04 0 +M V30 9 C 13.286 2.131 22.766 0 +M V30 10 Br 13.39 -0.768 22.661 0 +M V30 11 S 10.82 5.03 23.971 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 11 1 CFG=6 +M V30 2 2 2 4 +M V30 3 1 2 9 +M V30 4 1 2 10 +M V30 5 2 11 3 +M V30 6 1 4 6 +M V30 7 2 11 5 +M V30 8 2 6 7 +M V30 9 1 11 7 +M V30 10 1 7 8 +M V30 11 2 9 8 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 3.785 2.023 19.567 0 +M V30 2 C 4.751 1.187 19.156 0 +M V30 3 C 5.193 0.102 19.956 0 +M V30 4 N 6.118 -0.771 19.531 0 +M V30 5 C 6.631 -0.544 18.275 0 +M V30 6 N 6.296 0.461 17.443 0 +M V30 7 C 5.36 1.316 17.878 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 7 +M V30 4 1 3 4 +M V30 5 2 4 5 +M V30 6 1 5 6 +M V30 7 2 7 6 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 15 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 9.956 1.422 21.355 0 +M V30 2 C 9.817 0.455 21.963 0 +M V30 3 O 7.362 -5.927 25.41 0 +M V30 4 C 9.649 -0.698 22.751 0 +M V30 5 N 10.264 -1.84 22.326 0 +M V30 6 C 8.945 -0.599 23.939 0 +M V30 7 N 9.593 -4.099 25.24 0 +M V30 8 C 8.874 -1.71 24.773 0 +M V30 9 C 9.513 -2.915 24.415 0 +M V30 10 C 10.185 -2.902 23.147 0 +M V30 11 C 9.955 -5.417 24.647 0 +M V30 12 C 8.966 -5.922 23.59 0 +M V30 13 C 7.501 -5.707 24.011 0 +M V30 14 C 7.351 -4.8 26.252 0 +M V30 15 C 8.767 -4.208 26.474 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 3 1 2 +M V30 2 1 2 4 +M V30 3 1 3 13 +M V30 4 1 3 14 +M V30 5 2 4 5 +M V30 6 1 4 6 +M V30 7 1 5 10 +M V30 8 2 6 8 +M V30 9 1 7 9 +M V30 10 1 7 11 +M V30 11 1 7 15 +M V30 12 1 8 9 +M V30 13 2 10 9 +M V30 14 1 11 12 +M V30 15 1 13 12 +M V30 16 1 14 15 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 19 21 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 13.913 -1.259 23.223 0 +M V30 2 N 12.511 -0.97 23.531 0 +M V30 3 O 9.1 1.255 21.153 0 +M V30 4 C 11.615 -1.933 22.877 0 +M V30 5 N 9.924 -0.228 22.633 0 +M V30 6 C 10.165 -1.584 23.119 0 +M V30 7 N 6.783 0.288 17.839 0 +M V30 8 C 10.742 0.736 23.359 0 +M V30 9 N 4.786 1.469 18.505 0 +M V30 10 C 12.197 0.405 23.135 0 +M V30 11 C 9.159 0.102 21.578 0 +M V30 12 C 8.378 -1.009 20.894 0 +M V30 13 C 7.526 -0.403 19.832 0 +M V30 14 C 7.768 -0.404 18.491 0 +M V30 15 C 5.886 0.747 18.755 0 +M V30 16 C 4.072 1.805 19.587 0 +M V30 17 C 4.405 1.463 20.898 0 +M V30 18 C 5.548 0.73 21.135 0 +M V30 19 C 6.323 0.348 20.033 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 2 10 +M V30 4 2 3 11 +M V30 5 1 4 6 +M V30 6 1 11 5 +M V30 7 1 6 5 +M V30 8 1 5 8 +M V30 9 1 7 14 +M V30 10 1 7 15 +M V30 11 1 10 8 +M V30 12 2 15 9 +M V30 13 1 9 16 +M V30 14 1 11 12 +M V30 15 1 12 13 +M V30 16 2 14 13 +M V30 17 1 13 19 +M V30 18 1 15 19 +M V30 19 2 16 17 +M V30 20 1 17 18 +M V30 21 2 19 18 +M V30 END BOND +M V30 END CTAB +M END +$$$$ + + OpenBabel04062010473D + + 0 0 0 0 0 999 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 18 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 8.542 0.585 24.925 0 +M V30 2 C 7.794 1.345 24.024 0 +M V30 3 O 8.264 2.345 23.458 0 +M V30 4 C 9.926 0.918 25.249 0 +M V30 5 N 14.06 -1.853 20.555 0 +M V30 6 O 3.564 0.957 23.673 0 +M V30 7 C 10.845 0.299 24.235 0 +M V30 8 N 6.425 0.845 23.815 0 +M V30 9 C 12.007 0.962 23.85 0 +M V30 10 C 12.855 0.386 22.907 0 +M V30 11 C 12.521 -0.849 22.343 0 +M V30 12 C 13.358 -1.419 21.358 0 +M V30 13 C 11.363 -1.521 22.729 0 +M V30 14 C 10.527 -0.946 23.677 0 +M V30 15 C 5.572 0.728 25.043 0 +M V30 16 C 4.14 0.228 24.742 0 +M V30 17 C 4.307 0.927 22.472 0 +M V30 18 C 5.702 1.537 22.715 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 4 +M V30 3 2 2 3 +M V30 4 1 2 8 +M V30 5 1 4 7 +M V30 6 3 5 12 +M V30 7 1 6 16 +M V30 8 1 6 17 +M V30 9 2 7 9 +M V30 10 1 7 14 +M V30 11 1 8 15 +M V30 12 1 8 18 +M V30 13 1 9 10 +M V30 14 2 10 11 +M V30 15 1 12 11 +M V30 16 1 11 13 +M V30 17 2 14 13 +M V30 18 1 16 15 +M V30 19 1 17 18 +M V30 END BOND +M V30 END CTAB +M END +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand.mol Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,115 @@ +1S3V + OpenBabel07031809403D + + 54 56 0 0 1 0 0 0 0 0999 V2000 + -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5816 31.2781 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2645 30.7721 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1514 29.5300 3.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3824 28.4990 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6244 28.9840 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2442 26.5599 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1391 25.6479 4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8561 24.2849 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0120 23.8848 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6611 23.8468 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 22.0928 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7132 24.7349 5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4583 25.1339 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4676 30.8241 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8412 32.3751 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2388 32.9722 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2847 33.4632 3.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6273 27.9210 4.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8230 23.4168 3.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1441 22.5778 4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5192 24.2169 5.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0522 28.2910 4.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8817 31.5647 4.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4982 30.5088 4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0329 29.7742 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0645 27.6908 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5623 28.1183 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5506 28.9693 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9492 28.3958 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0540 29.8010 5.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7656 28.5900 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0962 26.0040 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7524 24.4932 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6062 23.0393 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5820 24.4781 3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7376 22.7384 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1884 21.0868 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3042 22.0856 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8011 25.7764 6.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 24.5711 6.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1871 25.7386 5.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2964 26.7805 5.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2433 33.2980 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0822 31.6679 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8759 34.3850 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8862 33.2055 4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2045 28.9156 3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6528 27.3942 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3454 28.8348 5.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 30 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 37 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 25 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 10 1 0 0 0 0 + 18 16 2 0 0 0 0 + 18 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 1 2 0 0 0 0 + 21 2 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 10 1 0 0 0 0 + 23 27 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 13 1 0 0 0 0 + 25 14 1 0 0 0 0 + 27 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 +M END
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,116 @@ +1S3V + OpenBabel07031809403D + + 54 56 0 0 1 0 0 0 0 0999 V2000 + -0.0237 32.0851 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0257 32.5701 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5816 31.2781 2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2645 30.7721 3.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1514 29.5300 3.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.3824 28.4990 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7845 29.0260 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3126 30.4241 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6244 28.9840 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2442 26.5599 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1391 25.6479 4.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8561 24.2849 4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0120 23.8848 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6611 23.8468 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5581 22.0928 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7132 24.7349 5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4583 25.1339 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0123 26.0899 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4676 30.8241 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8412 32.3751 -0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2388 32.9722 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2847 33.4632 3.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6273 27.9210 4.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8230 23.4168 3.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1441 22.5778 4.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5192 24.2169 5.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0522 28.2910 4.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8817 31.5647 4.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4982 30.5088 4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0329 29.7742 2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0645 27.6908 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5623 28.1183 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5506 28.9693 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9492 28.3958 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0540 29.8010 5.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7656 28.5900 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0962 26.0040 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7524 24.4932 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6062 23.0393 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5820 24.4781 3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7376 22.7384 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1884 21.0868 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3042 22.0856 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8011 25.7764 6.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4051 24.5711 6.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1871 25.7386 5.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2964 26.7805 5.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2433 33.2980 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0822 31.6679 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8759 34.3850 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8862 33.2055 4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2045 28.9156 3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6528 27.3942 4.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3454 28.8348 5.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 4 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 30 1 6 0 0 0 + 6 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 19 2 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 37 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 38 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 14 12 2 0 0 0 0 + 15 25 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 14 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 26 1 0 0 0 0 + 17 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 10 1 0 0 0 0 + 18 16 2 0 0 0 0 + 18 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 21 1 2 0 0 0 0 + 21 2 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 9 1 0 0 0 0 + 23 10 1 0 0 0 0 + 23 27 1 0 0 0 0 + 24 12 1 0 0 0 0 + 24 13 1 0 0 0 0 + 25 14 1 0 0 0 0 + 27 52 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 +M END +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligands_names.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,170 @@ +1-pyrimethamine + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 + -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 + -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 + -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 + -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 + -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 + 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 + 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 + 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 + 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 + 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 + 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 + -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 + -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 + 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 + 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 + 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 + 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 + 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 + 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 + 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 + -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 + -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 + -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 + -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 + 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 + -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 + -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 + 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 + 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 +M END +> <Name> +1-pyrimethamine + +> <Family> +A + +> <PC_uM> +3.7 + +> <TG_uM> +0.39 + +> <RL_uM> +2.3 + +> <set> +1 + +$$$$ +1-3062 + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.8168 0.2065 0.4735 N 0 0 0 0 0 0 + -2.8206 -1.1045 0.2371 C 0 0 0 0 0 0 + -1.7327 -1.8208 -0.0438 N 0 0 0 0 0 0 + -0.5439 -1.1720 -0.0988 C 0 0 0 0 0 0 + -0.4317 0.1989 0.1374 C 0 0 0 0 0 0 + -1.6324 0.8424 0.4390 C 0 0 0 0 0 0 + 0.8521 0.9130 0.0752 C 0 0 0 0 0 0 + 1.6858 0.9917 1.2029 C 0 0 0 0 0 0 + 2.9119 1.6650 1.1430 C 0 0 0 0 0 0 + 3.3184 2.2713 -0.0498 C 0 0 0 0 0 0 + 2.4965 2.2018 -1.1763 C 0 0 0 0 0 0 + 1.2730 1.5284 -1.1135 C 0 0 0 0 0 0 + -4.0128 -1.7579 0.2830 N 0 0 0 0 0 0 + -1.6980 2.2076 0.6534 N 0 0 0 0 0 0 + 4.8189 3.1175 -0.1945 Cl 0 0 0 0 0 0 + 0.3929 -3.4780 -0.7058 C 0 0 0 0 0 0 + 0.6782 -2.0057 -0.4320 C 0 0 0 0 0 0 + 3.8777 1.7088 2.5773 Cl 0 0 0 0 0 0 + 1.3763 0.5224 2.1357 H 0 0 0 0 0 0 + 2.7982 2.6697 -2.1110 H 0 0 0 0 0 0 + 0.6467 1.4886 -2.0046 H 0 0 0 0 0 0 + -4.0437 -2.7510 0.1067 H 0 0 0 0 0 0 + -4.8568 -1.2458 0.4914 H 0 0 0 0 0 0 + -0.9218 2.6660 1.1184 H 0 0 0 0 0 0 + -2.6181 2.5747 0.8742 H 0 0 0 0 0 0 + 1.3238 -4.0040 -0.9412 H 0 0 0 0 0 0 + -0.2872 -3.5999 -1.5556 H 0 0 0 0 0 0 + -0.0575 -3.9650 0.1657 H 0 0 0 0 0 0 + 1.3854 -1.9447 0.4035 H 0 0 0 0 0 0 + 1.1636 -1.5839 -1.3199 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 19 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 +M END +> <Name> +1-3062 + +> <Family> +A + +> <PC_uM> +1.08 + +> <TG_uM> +0.094 + +> <RL_uM> +0.19 + +> <set> +0 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligands_nonames.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,170 @@ + + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.8357 0.2028 0.4209 N 0 0 0 0 0 0 + -2.8255 -1.1104 0.1969 C 0 0 0 0 0 0 + -1.7271 -1.8218 -0.0537 N 0 0 0 0 0 0 + -0.5417 -1.1654 -0.0884 C 0 0 0 0 0 0 + -0.4439 0.2086 0.1358 C 0 0 0 0 0 0 + -1.6550 0.8467 0.4052 C 0 0 0 0 0 0 + 0.8362 0.9302 0.0951 C 0 0 0 0 0 0 + 1.6327 1.0444 1.2466 C 0 0 0 0 0 0 + 2.8536 1.7244 1.2069 C 0 0 0 0 0 0 + 3.2885 2.2979 0.0146 C 0 0 0 0 0 0 + 2.5126 2.1980 -1.1375 C 0 0 0 0 0 0 + 1.2918 1.5178 -1.0966 C 0 0 0 0 0 0 + -4.0141 -1.7715 0.2232 N 0 0 0 0 0 0 + -1.7348 2.2137 0.6034 N 0 0 0 0 0 0 + 4.7918 3.1344 -0.0351 Cl 0 0 0 0 0 0 + 0.4261 -3.4744 -0.6318 C 0 0 0 0 0 0 + 0.6932 -1.9936 -0.3864 C 0 0 0 0 0 0 + 1.3065 0.6014 2.1872 H 0 0 0 0 0 0 + 3.4548 1.8000 2.1100 H 0 0 0 0 0 0 + 2.8462 2.6451 -2.0710 H 0 0 0 0 0 0 + 0.6948 1.4500 -2.0056 H 0 0 0 0 0 0 + -4.0348 -2.7663 0.0556 H 0 0 0 0 0 0 + -4.8657 -1.2631 0.4089 H 0 0 0 0 0 0 + -0.9674 2.6820 1.0738 H 0 0 0 0 0 0 + -2.6605 2.5780 0.8038 H 0 0 0 0 0 0 + 1.3655 -3.9964 -0.8406 H 0 0 0 0 0 0 + -0.2391 -3.6219 -1.4893 H 0 0 0 0 0 0 + -0.0337 -3.9462 0.2432 H 0 0 0 0 0 0 + 1.3880 -1.9081 0.4572 H 0 0 0 0 0 0 + 1.1868 -1.5858 -1.2763 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 10 2 0 0 0 + 9 19 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 +M END +> <Name> +1-pyrimethamine + +> <Family> +A + +> <PC_uM> +3.7 + +> <TG_uM> +0.39 + +> <RL_uM> +2.3 + +> <set> +1 + +$$$$ + + Cerius2 12180216023D 1 1.00000 + Structure written by MMmdl. + 30 31 0 0 0 0 0 0 0 0999 V2000 + -2.8168 0.2065 0.4735 N 0 0 0 0 0 0 + -2.8206 -1.1045 0.2371 C 0 0 0 0 0 0 + -1.7327 -1.8208 -0.0438 N 0 0 0 0 0 0 + -0.5439 -1.1720 -0.0988 C 0 0 0 0 0 0 + -0.4317 0.1989 0.1374 C 0 0 0 0 0 0 + -1.6324 0.8424 0.4390 C 0 0 0 0 0 0 + 0.8521 0.9130 0.0752 C 0 0 0 0 0 0 + 1.6858 0.9917 1.2029 C 0 0 0 0 0 0 + 2.9119 1.6650 1.1430 C 0 0 0 0 0 0 + 3.3184 2.2713 -0.0498 C 0 0 0 0 0 0 + 2.4965 2.2018 -1.1763 C 0 0 0 0 0 0 + 1.2730 1.5284 -1.1135 C 0 0 0 0 0 0 + -4.0128 -1.7579 0.2830 N 0 0 0 0 0 0 + -1.6980 2.2076 0.6534 N 0 0 0 0 0 0 + 4.8189 3.1175 -0.1945 Cl 0 0 0 0 0 0 + 0.3929 -3.4780 -0.7058 C 0 0 0 0 0 0 + 0.6782 -2.0057 -0.4320 C 0 0 0 0 0 0 + 3.8777 1.7088 2.5773 Cl 0 0 0 0 0 0 + 1.3763 0.5224 2.1357 H 0 0 0 0 0 0 + 2.7982 2.6697 -2.1110 H 0 0 0 0 0 0 + 0.6467 1.4886 -2.0046 H 0 0 0 0 0 0 + -4.0437 -2.7510 0.1067 H 0 0 0 0 0 0 + -4.8568 -1.2458 0.4914 H 0 0 0 0 0 0 + -0.9218 2.6660 1.1184 H 0 0 0 0 0 0 + -2.6181 2.5747 0.8742 H 0 0 0 0 0 0 + 1.3238 -4.0040 -0.9412 H 0 0 0 0 0 0 + -0.2872 -3.5999 -1.5556 H 0 0 0 0 0 0 + -0.0575 -3.9650 0.1657 H 0 0 0 0 0 0 + 1.3854 -1.9447 0.4035 H 0 0 0 0 0 0 + 1.1636 -1.5839 -1.3199 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 2 3 1 0 0 0 + 2 13 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 4 17 1 0 0 0 + 5 6 2 0 0 0 + 5 7 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 12 1 0 0 0 + 8 9 1 0 0 0 + 8 19 1 0 0 0 + 9 10 2 0 0 0 + 9 18 1 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 12 2 0 0 0 + 11 20 1 0 0 0 + 12 21 1 0 0 0 + 13 22 1 0 0 0 + 13 23 1 0 0 0 + 14 24 1 0 0 0 + 14 25 1 0 0 0 + 16 17 1 0 0 0 + 16 26 1 0 0 0 + 16 27 1 0 0 0 + 16 28 1 0 0 0 + 17 29 1 0 0 0 + 17 30 1 0 0 0 +M END +> <Name> +1-3062 + +> <Family> +A + +> <PC_uM> +1.08 + +> <TG_uM> +0.094 + +> <RL_uM> +0.19 + +> <set> +0 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-ascending.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.000052 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.0891 -17.4910 5.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7776 -17.2166 6.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8614 -18.1239 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5740 -17.7750 8.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.6152 -18.0787 9.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9364 -18.5267 8.5391 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.7889 -20.0488 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0437 -20.6799 9.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0327 -17.9696 7.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1839 -17.4039 8.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2110 -16.8983 7.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0973 -16.9557 6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000113 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.029289 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-desc-noglobal.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-descending.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-filt-0.2.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,86 @@ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.239591 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses-filt-only.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,130 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.239591 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/poses.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,2730 @@ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.5975 -1.6265 24.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9876 -2.4972 23.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5655 -2.3484 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -3.2311 22.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0397 -4.7166 22.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4621 -2.8051 21.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4266 -3.1085 23.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5671 -2.0982 24.5513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3532 -1.4007 21.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4668 -0.2249 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3963 1.0427 21.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1859 1.1744 20.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 0.0317 19.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7201 0.1935 17.5198 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0801 -1.2369 19.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.258377 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.6183 -0.0012 26.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1674 -1.0474 25.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1412 -1.6856 24.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7556 -2.7964 23.7339 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.6702 -3.4858 22.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9796 -2.3138 22.8727 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6828 -3.4659 22.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1636 -4.8702 23.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7068 -1.0412 22.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9589 0.2496 22.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7362 1.3947 21.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2313 1.2861 20.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9256 0.0281 19.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2267 -0.1367 18.2360 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1388 -1.1182 20.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.047733 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 7.9912 -4.2501 22.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3105 -3.3249 23.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2107 -2.3148 23.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4791 -1.3723 24.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4280 -0.2734 25.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1337 -0.7983 23.9352 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3067 0.0046 24.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6297 -0.9578 26.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2752 -0.1245 22.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6158 1.2351 22.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7706 1.8280 21.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5661 1.0857 20.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1791 -0.2435 20.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8852 -1.2650 18.5471 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0149 -0.8371 21.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.036412 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 4.8752 2.7684 22.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2407 1.6165 23.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2815 1.9347 24.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8099 0.6447 24.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6691 -0.1167 25.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6374 -0.2606 23.7271 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4391 -1.3825 24.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4574 -2.3951 23.3867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8550 -0.7145 22.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2296 -1.9741 22.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4979 -2.3632 21.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3890 -1.5139 20.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0392 -0.2872 20.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9109 0.8758 18.7232 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7787 0.1013 21.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.034355 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 12.0159 0.4308 24.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2305 -0.3527 23.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8756 -0.4178 24.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0421 -1.2686 23.3667 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4897 -2.7379 23.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4903 -1.0977 23.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.0272 -1.2508 25.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 -1.0815 25.3040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8920 0.1094 22.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5737 1.3162 23.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0599 2.4139 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8254 2.3312 21.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0822 1.1358 20.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7577 1.0025 18.8754 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5877 0.0336 21.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.146235 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -1.8683 -2.5290 20.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0711 -1.5304 20.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3717 -0.2402 20.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5452 0.8331 21.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8592 2.2292 20.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6688 0.7629 22.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2088 1.8151 23.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1293 1.7642 25.2541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1183 0.6446 23.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6409 -0.5652 23.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9465 -0.6537 24.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7785 0.4595 24.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3048 1.6514 23.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4281 3.1729 23.6585 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0031 1.7411 23.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.016716 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 0.9580 8.5067 21.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7688 9.6438 21.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3660 9.5315 23.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2742 10.7457 23.2949 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.9229 10.6460 24.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3215 11.0024 22.1504 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1045 12.3359 22.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4302 12.2991 23.5128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1874 9.7749 21.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0809 9.1117 20.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8916 8.0186 20.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8178 7.5392 21.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9069 8.1428 22.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1541 7.4954 23.6747 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0919 9.2302 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.032918 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 5.1405 1.9522 13.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9897 2.5244 14.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1117 3.9481 14.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8571 4.5499 14.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.9631 6.0816 14.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5123 4.0583 14.2501 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2448 4.5705 14.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3130 4.1031 14.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4685 4.1888 12.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6334 3.0791 11.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5620 3.2040 10.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3475 4.4470 9.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2331 5.5654 10.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9526 7.2665 9.9251 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3127 5.4456 12.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.006152 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 14.4662 6.3322 34.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9059 5.0371 34.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4775 5.1077 34.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8873 3.6877 34.7518 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.0974 3.0629 36.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3923 3.6134 34.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.1405 4.3504 32.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4388 4.4019 32.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7641 2.2083 34.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9945 1.2104 33.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4443 -0.0689 33.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6264 -0.3832 34.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3415 0.5980 35.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2206 0.1903 37.0148 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8827 1.8805 35.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.015375 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -2.2290 39.7636 9.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9365 39.4595 10.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0174 39.2247 8.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3797 38.9258 9.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3815 38.6621 8.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8856 40.0109 10.5844 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.2110 39.6176 11.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8377 40.8167 12.4618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8361 41.4556 10.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8116 41.9609 9.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7405 43.2622 8.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7043 44.1073 9.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7579 43.6508 9.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6523 44.7921 10.4817 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8308 42.3535 10.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.001560 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 39.4363 -18.1255 11.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8590 -17.3465 12.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6446 -16.1764 12.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9895 -15.3309 13.7815 C 0 0 1 0 0 0 0 0 0 0 0 0 + 39.8187 -14.0668 14.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4716 -15.0180 13.5154 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.7677 -14.3140 14.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0426 -13.9280 14.4621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1875 -14.3984 12.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4093 -13.0340 11.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1768 -12.4894 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6920 -13.2874 9.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4160 -14.6244 9.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7448 -15.7217 8.4326 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6390 -15.1702 11.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.004649 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 10.1119 -3.9277 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 -3.0413 5.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9945 -3.7187 4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8246 -2.7535 4.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7024 -3.4607 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3075 -2.0336 5.3805 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2468 -0.9323 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.0866 6.5353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9603 -2.9922 6.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7490 -3.7097 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4577 -4.5984 7.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3584 -4.7793 8.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5372 -4.0453 8.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7688 -4.2708 10.0891 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8278 -3.1495 7.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.000052 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 47.6411 60.8699 -16.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 46.5645 60.3889 -17.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 + 46.3595 61.2411 -18.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.2056 60.6963 -19.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 + 44.8910 61.6601 -20.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.4289 59.2170 -19.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 + 46.7681 59.0134 -20.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 47.0755 57.3513 -21.0508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 45.1160 58.1486 -18.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 43.8041 57.7025 -18.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 43.5355 56.7122 -17.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 44.5681 56.1540 -16.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 45.8645 56.6128 -16.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 47.2801 55.8720 -15.8786 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 46.1356 57.6088 -17.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.003835 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 9.1358 -8.5393 9.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7861 -9.7485 8.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9621 -10.4709 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5655 -11.7859 7.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8165 -12.5805 7.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5390 -12.6450 8.2988 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9974 -13.8769 7.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1013 -13.5001 6.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -12.9304 9.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9023 -13.9434 10.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3148 -14.1736 11.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7964 -13.4136 12.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8439 -12.4429 12.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1194 -11.4075 13.5528 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4227 -12.2159 10.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.005186 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -225.1271 105.3291 274.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -225.1459 106.7364 274.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 + -224.3090 107.0863 273.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 + -224.3611 108.6066 273.4156 C 0 0 1 0 0 0 0 0 0 0 0 0 + -223.4062 109.0137 272.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 + -225.8188 109.1603 273.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 + -226.5873 108.4648 272.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -228.2386 109.0745 271.7561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -226.6193 109.3266 274.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -226.4512 110.4407 275.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + -227.2035 110.5960 276.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -228.1306 109.6297 276.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -228.2789 108.4965 276.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -229.5279 107.1661 276.6151 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -227.5223 108.3337 274.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.002294 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 23.7738 -11.7155 34.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4713 -11.2883 32.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9518 -10.0391 32.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7293 -9.5834 31.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 + 24.1843 -8.2423 30.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2885 -9.5699 31.4518 C 0 0 1 0 0 0 0 0 0 0 0 0 + 27.0790 -9.2753 30.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.8627 -10.4686 28.8352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7568 -8.7808 32.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1487 -9.4208 33.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5999 -8.6972 34.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6504 -7.3089 34.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2208 -6.6508 33.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2720 -4.7612 33.7366 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7609 -7.3707 32.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.008624 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 48.6441 -38.5522 13.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 + 49.2712 -37.2974 13.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 + 50.5052 -37.2100 14.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.1767 -35.8552 13.8674 C 0 0 1 0 0 0 0 0 0 0 0 0 + 52.5012 -35.7375 14.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.3331 -35.5416 12.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 + 51.8429 -34.1002 12.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 50.7755 -32.7855 12.6128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 52.0346 -36.6556 11.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.3179 -37.5712 10.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 + 51.9662 -38.5579 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 53.3503 -38.6754 10.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 54.0767 -37.8182 10.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 55.9605 -37.9720 10.9231 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 53.4313 -36.8362 11.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.004317 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 1.5472 24.8656 19.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3765 23.4772 19.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9877 22.6953 20.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7868 21.1988 19.8581 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5751 20.3405 20.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2754 20.7781 19.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5541 21.1314 21.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2658 20.6263 20.9784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3905 21.1474 18.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1514 22.3216 18.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7254 22.6615 17.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5765 21.8253 15.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8745 20.6360 16.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6725 19.4808 14.5819 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3069 20.2888 17.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.018515 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 16.5629 55.7914 18.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5779 55.0235 19.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1995 55.6669 20.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1258 54.8306 20.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.7883 55.4444 22.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8499 54.5615 20.0681 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.2729 55.8462 19.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5443 57.0236 20.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9745 53.3432 19.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4213 53.4639 17.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5590 52.3492 16.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2310 51.0811 17.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7390 50.9409 18.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2768 49.2236 19.3679 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5919 52.0542 19.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.001864 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + -7.0211 20.1695 14.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8218 18.7746 14.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1154 18.0511 15.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8923 16.5468 15.7116 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4035 16.2531 15.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5184 15.6390 16.8326 C 0 0 1 0 0 0 0 0 0 0 0 0 + -7.4718 14.1213 16.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1519 13.0398 17.7421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0738 16.0052 18.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9020 16.7281 19.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5007 17.0285 20.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2484 16.6363 20.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3920 15.9674 20.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6795 15.4366 20.6448 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7865 15.6730 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.002679 + +$$$$ +COCC(C)C(CCl)c1cccc(Br)c1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 15 15 0 0 0 0 0 0 0 0999 V2000 + 11.7547 95.6336 78.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4971 95.2849 80.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1954 94.0867 80.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8950 93.7175 81.8553 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4171 93.3306 82.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8772 92.6401 82.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 + 14.3708 93.0709 82.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5310 91.8944 83.0654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4194 92.0353 83.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3798 92.7912 84.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9347 92.2411 86.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5381 90.9105 86.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6163 90.1291 85.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0914 88.3131 85.1646 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0690 90.6733 83.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CCl)c1cccc(Br)c1 + +> <TransFSScore> +0.003273 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.9588 -0.9606 18.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6370 -0.5607 19.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1805 -1.2861 20.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9373 -0.7996 22.2412 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.2951 0.5152 22.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9648 -1.8881 23.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.5989 -3.2122 22.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9847 -3.0575 22.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6743 -1.4234 24.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0532 -1.6305 25.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6749 -1.2334 27.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9258 -0.6267 27.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7636 -0.0786 28.6243 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5641 -0.4216 25.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9414 -0.8208 24.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2902 -3.8968 22.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.023923 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.3078 -0.3609 26.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7813 -1.5166 25.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4861 -1.1765 24.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0218 -2.4628 24.0393 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8313 -3.2393 23.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1163 -2.1505 22.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7779 -3.4379 22.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5985 -4.0717 23.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5953 -1.3065 21.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8309 0.0798 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3838 0.8802 20.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6981 0.3010 19.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0827 1.3845 18.2603 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4632 -1.0727 19.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9125 -1.8736 20.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3160 -3.4506 23.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.044594 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 9.5640 0.0235 27.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3480 0.2422 26.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4424 -0.7148 26.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1899 -0.3857 24.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4745 -0.6888 23.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9516 -1.1540 23.9622 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6662 -0.8605 24.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5815 -1.6941 24.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6935 -0.8769 22.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3353 -1.9427 21.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0786 -1.7274 20.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1756 -0.4426 19.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8393 -0.1513 17.9160 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5185 0.6300 20.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7741 0.4136 21.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8618 -2.6172 24.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.045968 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.9313 -3.7872 23.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2631 -2.4184 23.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4012 -2.0290 24.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6678 -0.5202 24.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5010 0.2692 24.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0511 -0.0919 24.7428 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.2372 -0.5719 26.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4945 -0.1642 26.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2382 -0.5609 23.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2599 0.3526 23.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3648 -0.0412 22.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4593 -1.3541 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9484 -1.8857 21.3373 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4632 -2.2787 22.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3579 -1.8838 23.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6132 0.7757 26.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.056218 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2097 -1.7099 26.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4358 -1.4015 25.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2603 -1.1007 24.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8699 -2.4064 24.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7383 -3.2534 23.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0158 -2.1230 22.9874 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6767 -3.4269 22.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2770 -4.1671 23.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5622 -1.2795 21.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8687 0.0926 21.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4843 0.8914 20.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7912 0.3246 19.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2606 1.4065 18.1643 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4866 -1.0356 19.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8730 -1.8349 20.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6621 -4.9716 23.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.032488 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.5524 1.3036 27.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5119 0.9165 26.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5412 -0.5008 26.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6709 -0.8706 25.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.2912 -0.3471 23.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0585 -0.3324 25.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4291 -0.8479 26.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4788 -0.0805 27.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1965 -0.6504 24.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2275 0.2886 24.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2890 0.0287 23.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3306 -1.1747 22.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7607 -1.5232 21.5944 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3247 -2.1241 22.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2629 -1.8635 23.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1459 0.8289 27.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.149466 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 13.4867 0.4265 23.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4205 -0.4928 22.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3035 -0.2080 23.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1903 -1.2503 23.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.6659 -2.6119 24.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8295 -0.8079 24.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7132 -1.8544 23.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8557 -2.5100 22.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9289 -0.4926 25.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5922 0.7953 26.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6568 1.1165 27.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0570 0.1514 28.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1556 0.5878 30.2379 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3848 -1.1345 27.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3185 -1.4556 26.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9543 -1.8160 22.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.070286 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1209 -3.0737 26.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 -2.2997 25.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6087 -2.1896 25.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6915 -1.2882 23.7597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1245 -0.7354 23.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2475 -2.0456 22.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8752 -2.7399 22.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9977 -4.0000 23.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 -1.1502 21.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1393 -1.7450 19.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0915 -0.9617 18.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1145 0.4251 18.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0611 1.4863 17.3396 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1760 1.0355 20.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2225 0.2504 21.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0953 -4.3353 23.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.173348 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 8.3205 6.6157 27.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0782 6.5670 26.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0827 7.5114 26.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7603 7.3182 24.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8333 6.0973 24.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1458 8.6075 23.9411 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.1552 9.7807 23.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5346 11.0063 23.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5886 8.3811 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2183 8.5889 22.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6760 8.4063 21.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5002 8.0159 19.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7658 7.7575 18.2478 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8633 7.8149 20.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4056 7.9993 21.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8887 11.2317 24.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.044610 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 13.8147 11.7215 31.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5300 10.4877 30.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7010 9.6810 30.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3251 8.3405 29.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 + 15.6070 7.5060 29.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2285 7.5743 30.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.7103 6.3291 29.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1949 6.6684 28.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6879 7.1627 31.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3162 7.9520 32.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7041 7.6016 34.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4663 6.4562 34.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0014 5.9866 36.1597 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8366 5.6535 33.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4466 6.0045 32.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9454 6.9784 27.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.015366 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.0627 4.3460 28.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9615 4.9597 27.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3879 6.1167 26.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4003 6.7311 25.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.5936 7.2870 26.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8454 5.7024 24.5147 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.6550 5.2143 23.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0219 6.2906 22.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9537 6.2332 23.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1680 5.5294 23.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1965 5.9743 22.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0193 7.1269 21.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4144 7.7364 20.8016 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8196 7.8338 21.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7898 7.3868 22.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3389 6.8927 23.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.015527 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.6552 2.9566 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4718 3.4399 17.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9554 4.7766 17.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7219 5.2506 15.8981 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6452 4.4449 14.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2194 5.1384 15.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6724 6.1440 16.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7213 5.8521 17.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0058 5.3026 13.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6793 4.2908 13.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9156 4.4109 11.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4822 5.5460 11.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7915 5.7049 9.3638 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1777 6.5658 11.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4128 6.4453 13.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0819 4.9519 17.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.061307 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -5.7438 -0.4907 14.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8210 0.5920 14.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3003 1.7077 15.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2689 2.8560 14.9533 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2338 3.4025 13.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5752 3.9728 16.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5461 3.4324 17.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8344 4.4539 18.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6402 5.1812 15.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2495 4.9792 15.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3651 6.0541 15.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8637 7.3422 15.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6683 8.7994 15.5125 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2384 7.5637 15.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1232 6.4865 15.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7238 4.7951 18.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.014240 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.8345 4.3166 6.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2077 4.6613 6.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7704 4.1250 7.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2544 4.5412 7.6751 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3214 6.0634 7.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0040 3.7456 8.7916 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5168 4.0718 8.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2000 3.3265 9.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4073 3.9556 10.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6260 2.9361 10.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0767 3.0849 12.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3056 4.2549 12.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5537 4.4624 14.4734 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0860 5.2736 12.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6367 5.1231 10.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1376 3.5888 9.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.003986 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -5.4341 -0.1606 40.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5409 -1.4309 40.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4302 -1.6911 39.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5857 -3.0908 38.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3857 -3.3420 37.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7373 -4.2072 39.6364 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9833 -5.5994 39.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1916 -5.6332 38.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5451 -4.2839 40.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6787 -3.7708 41.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6189 -3.8351 42.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4152 -4.4157 42.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0236 -4.4935 43.6428 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2649 -4.9402 41.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3271 -4.8765 40.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2784 -6.5330 37.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000701 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 32.9630 21.7122 9.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3102 22.9228 9.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8927 22.8302 9.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2410 24.1763 9.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 + 28.7149 24.0457 9.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8233 25.3648 10.2069 C 0 0 1 0 0 0 0 0 0 0 0 0 + 30.2428 26.7277 9.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7901 27.8107 10.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6282 25.1987 11.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7288 24.8404 12.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5935 24.6932 13.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3554 24.9053 14.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1681 24.6957 16.3651 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2538 25.2717 13.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3906 25.4202 12.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7517 27.8121 10.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.002121 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -12.4132 10.2917 47.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -11.4380 11.3171 47.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + -11.3336 11.7608 48.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.2614 12.8686 48.8381 C 0 0 1 0 0 0 0 0 0 0 0 0 + -10.7721 14.1132 48.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8869 13.1844 50.3219 C 0 0 1 0 0 0 0 0 0 0 0 0 + -9.2942 11.9520 51.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9868 12.2358 52.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9278 14.3707 50.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2972 15.4583 51.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4437 16.5516 51.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2107 16.5666 50.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0593 18.0504 51.0084 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8201 15.4941 49.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6749 14.3992 49.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6212 11.4205 52.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000997 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.2374 24.8098 26.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6311 25.1065 25.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9143 24.5585 24.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1357 24.5938 23.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.3855 23.4060 22.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7038 25.9620 22.6203 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3599 27.1617 23.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4485 27.8094 24.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9823 26.0595 21.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 26.3824 20.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1461 26.4941 18.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4214 26.2858 18.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7153 26.4257 16.4915 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4825 25.9755 19.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2638 25.8652 20.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0332 27.1156 24.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.007197 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -55.1225 -5.8398 41.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 + -55.3078 -4.9975 42.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 + -54.0900 -4.8034 42.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -54.3465 -3.8670 44.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 + -53.0226 -3.6759 44.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -54.9737 -2.5070 43.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 + -55.3105 -1.5983 44.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -55.9963 -0.4139 44.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 + -54.0984 -1.7347 42.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -54.4803 -1.6790 41.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -53.7158 -0.9733 40.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 + -52.5623 -0.3143 40.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + -51.5206 0.6319 39.5262 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -52.1714 -0.3475 42.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -52.9383 -1.0533 43.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -55.3945 0.0832 43.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000716 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 31.1606 -37.4917 31.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3706 -36.6051 30.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3018 -37.1374 29.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4863 -36.1373 28.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 + 33.1974 -34.8829 29.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2510 -36.7781 27.4894 C 0 0 1 0 0 0 0 0 0 0 0 0 + 32.4949 -37.9937 26.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2014 -38.5802 25.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5625 -35.7790 26.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8955 -35.6045 25.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2173 -34.7134 24.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2079 -33.9892 24.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6430 -32.7746 22.9250 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8787 -34.1549 24.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5573 -35.0485 25.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0653 -38.8742 26.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000659 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 26.0216 16.1287 18.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9112 15.9123 19.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7028 15.6986 18.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5401 15.4427 19.7197 C 0 0 1 0 0 0 0 0 0 0 0 0 + 21.2490 15.2292 18.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8415 14.2451 20.6771 C 0 0 1 0 0 0 0 0 0 0 0 0 + 21.7151 14.0345 21.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5742 15.1601 22.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1044 12.9304 19.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0193 12.2218 19.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2205 11.0270 18.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5101 10.5302 18.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7830 8.9076 17.6071 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 24.6010 11.2221 19.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3988 12.4192 19.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3199 15.9194 22.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 1 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.029007 + +$$$$ +COCC(C)C(CO)c1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 16.3840 -13.2653 20.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1613 -12.6679 21.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0523 -13.1374 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7552 -12.4621 21.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.6350 -12.7420 20.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3731 -12.9282 22.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.4054 -12.4619 23.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0892 -12.9482 24.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9703 -12.4838 23.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0345 -13.4551 23.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7504 -13.0877 23.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3905 -11.7442 23.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6496 -11.2462 24.3687 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3060 -10.7643 23.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5920 -11.1330 23.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2317 -12.5604 25.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 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0 0 0 0 0 0 0 0 0 + 16.4814 -16.2619 4.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9696 -17.5220 5.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9423 -18.0292 6.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5383 -20.5488 10.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 6 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 2 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> <Name> +COCC(C)C(CO)c1ccc(Br)cc1 + +> <TransFSScore> +0.000113 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.9703 -5.8938 22.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1864 -5.2830 23.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1265 -4.8182 24.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4436 -4.1184 25.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5838 -5.1360 25.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7078 -3.1093 24.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7770 -2.2324 24.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9073 -1.1223 23.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0491 -1.7331 22.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1094 -0.9026 21.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4843 0.4412 21.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5174 1.1790 19.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1717 0.5694 18.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2309 1.5652 17.0300 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7874 -0.7672 18.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7553 -1.4996 19.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.133495 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.2466 -4.1069 24.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6368 -3.8165 24.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4168 -4.9162 25.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9137 -4.5692 25.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7591 -5.7676 25.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2170 -4.1758 23.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5106 -3.5883 23.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6813 -3.0406 22.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8262 -1.9048 21.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9002 -1.2062 20.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4857 -1.6637 19.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6047 -0.8382 18.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1415 0.4410 18.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2878 1.5573 17.0371 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5662 0.9020 19.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4460 0.0745 20.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 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0 0 0 0 0 0 + 5.3927 -1.6885 19.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.099990 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.5240 -4.3994 24.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8841 -4.0249 24.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7762 -4.9996 25.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2337 -4.5516 25.0978 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.1971 -5.6319 25.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4242 -4.2800 23.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4603 -3.3321 23.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3583 -2.8263 22.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2380 -1.7092 21.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1869 -1.0141 20.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8109 -1.5320 19.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 -0.7046 18.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1449 0.6374 18.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0995 1.7542 16.9170 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5304 1.1602 19.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5523 0.3306 20.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.138449 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 2.4659 0.3868 27.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6494 -0.0659 27.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7959 0.0601 27.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0345 -0.5197 27.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.8977 -2.0359 27.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1907 -0.1741 27.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4192 -0.3088 27.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5972 -0.0760 26.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5707 -1.0953 25.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5325 -1.0440 24.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4333 0.0019 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3825 -0.0777 23.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4238 -1.2028 22.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7155 -1.3124 21.4204 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5234 -2.2462 22.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5775 -2.1622 24.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.040556 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.7629 -0.7655 27.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3966 -1.7532 26.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7506 -1.9751 26.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3703 -3.1025 25.8742 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5635 -4.3930 26.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3995 -2.6674 24.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2134 -3.4876 23.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1754 -2.9671 22.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7598 -1.6638 22.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8558 -1.0321 21.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5102 -1.5776 19.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6446 -0.8147 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1276 0.4902 18.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2945 1.5213 17.1123 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4836 1.0390 19.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3483 0.2737 21.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.104235 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 3.1723 -0.8706 27.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9370 -1.7288 26.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1279 -2.7258 26.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9906 -3.6013 25.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1324 -4.6786 24.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6084 -2.7435 24.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7549 -3.3243 23.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3350 -2.3592 22.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3595 -2.1706 21.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6362 -1.2391 20.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1965 0.0197 20.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4427 0.8765 19.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1239 0.4710 18.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4705 1.6252 16.9087 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5562 -0.7785 18.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3117 -1.6302 19.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.176940 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 0.9733 -6.1028 25.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2927 -5.5823 24.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3023 -4.1958 24.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7405 -3.6520 24.6658 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3063 -3.7455 26.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5282 -4.4123 23.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7007 -3.7282 23.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3147 -2.5725 22.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3687 -2.3906 21.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2494 -1.3471 20.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4233 0.0022 20.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2854 0.9749 19.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9705 0.5929 18.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7987 1.9079 17.2160 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7859 -0.7492 18.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9241 -1.7165 19.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.124399 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 2.5218 -4.8240 23.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8387 -5.5678 24.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0761 -4.7205 25.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5080 -4.1615 25.8727 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.5119 -5.2900 25.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5605 -3.1743 24.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7072 -2.3270 24.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6491 -1.2698 23.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7349 -1.9376 22.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8822 -1.1567 21.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3326 0.1637 21.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4513 0.8492 20.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1154 0.2112 19.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2901 1.1356 17.3739 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6563 -1.1019 19.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5389 -1.7821 20.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.084725 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.1996 -6.8632 27.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5356 -6.2380 25.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4918 -4.8175 26.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7468 -4.1881 24.9455 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2999 -4.6844 24.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8083 -2.7594 25.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0502 -2.1989 24.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1499 -2.2498 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2095 -1.3801 22.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1784 -0.9077 21.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7768 -1.6268 20.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7790 -1.0170 19.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1866 0.3094 18.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1751 1.1330 17.2429 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5977 1.0312 20.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5944 0.4183 21.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.043470 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.7352 -2.3514 27.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5537 -2.9604 26.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1902 -3.3183 26.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0500 -4.0068 24.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6025 -4.4477 24.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4831 -3.0799 23.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8759 -3.1763 23.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2653 -2.1101 22.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3701 -2.2119 21.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5830 -1.3685 20.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7299 -1.7494 18.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9303 -0.7793 17.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9862 0.5682 18.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2432 1.8756 16.8382 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8503 0.9565 19.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 -0.0152 20.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.135342 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 10.7144 -0.4313 23.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7472 -0.2340 24.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7985 -1.2621 25.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8932 -0.8958 26.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.5202 0.2346 27.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6086 -0.5170 26.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8164 -1.6282 25.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9442 -1.8190 24.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4617 -0.6347 23.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3534 -0.6572 22.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0474 -1.7749 21.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9530 -1.6583 20.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1687 -0.4235 19.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0268 -0.2673 17.7222 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4837 0.6942 20.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5773 0.5730 21.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.040289 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.2123 -1.3711 26.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1028 -2.4573 26.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7408 -2.7965 25.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6728 -3.9541 24.7584 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2325 -4.4502 24.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1953 -3.4808 23.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6220 -3.4815 23.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0910 -2.9164 22.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6343 -1.5662 22.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7791 -0.9382 20.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5971 -1.5237 19.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7640 -0.7612 18.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1158 0.5837 18.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3267 1.6129 16.9265 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3086 1.1734 19.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1415 0.4084 20.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.044808 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.1446 -0.2272 18.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6383 0.9743 19.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2507 0.8699 19.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7381 2.2062 19.9026 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2084 2.2430 19.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2463 2.3484 21.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6486 2.6123 21.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1360 2.5730 22.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0992 1.2147 23.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7926 0.9077 24.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7264 1.6003 25.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4817 1.1706 26.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3030 0.0510 26.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3105 -0.5338 27.9872 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3826 -0.6400 25.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6274 -0.2072 24.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.034118 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 6.3878 -2.0579 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3609 -0.9526 24.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0093 0.2619 25.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2475 0.8675 25.8920 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.9673 2.3091 26.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5838 0.0389 27.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8987 0.2732 27.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9268 -0.4347 26.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8995 0.1751 25.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7371 -0.3376 24.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6417 -1.6051 23.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5606 -2.0035 22.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5736 -1.1323 22.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8037 -1.6688 21.1235 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6822 0.1297 23.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7632 0.5228 24.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.090078 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + -3.9406 -3.6524 26.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0091 -3.2577 25.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6782 -3.1793 25.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7080 -2.7487 24.4377 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0018 -1.3118 24.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6316 -2.8817 24.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0553 -4.2385 25.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3836 -4.2980 25.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7118 -5.6728 26.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8212 -5.9445 26.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9743 -5.1619 26.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0387 -5.5484 27.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 -6.7188 28.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3792 -7.2299 29.5403 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8038 -7.5103 28.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7442 -7.1209 27.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.029289 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 4.0704 -5.8101 28.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5900 -5.1885 27.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6196 -5.1190 26.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2396 -4.4783 25.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1970 -4.3710 24.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7499 -3.1862 25.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8884 -2.7867 24.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4394 -2.1350 23.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6081 -1.7900 22.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4277 -1.0647 21.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6396 0.3072 21.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4298 0.9278 20.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0054 0.1729 19.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7366 1.0120 17.5245 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7824 -1.1938 19.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9926 -1.8088 20.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.052545 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 1.5854 -4.4167 26.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9171 -3.9650 27.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 -3.0325 26.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0629 -3.7637 24.9341 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0725 -4.5314 24.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7894 -2.7836 24.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8770 -3.3338 23.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3647 -2.3248 22.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2636 -1.9969 21.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -1.2441 20.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2993 -1.6247 19.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6084 -0.7491 18.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1526 0.5029 18.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5557 1.6873 16.9327 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 0.8871 19.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0874 0.0098 20.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 6 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.239591 + +$$$$ +COCC(C)OCCOc1ccc(Br)cc1 + OpenBabel03162018053D +libRbt.so/2013.1/901 2013/11/27 + 16 16 0 0 0 0 0 0 0 0999 V2000 + 5.6650 -5.5958 25.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1057 -4.4972 26.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0785 -3.4881 26.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4358 -2.3388 27.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.9482 -2.8397 28.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4151 -1.2967 27.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6267 -0.5481 26.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 0.2676 25.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 1.1011 24.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7821 0.4960 23.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7162 -0.8770 23.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -1.3676 21.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 -0.4818 20.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1007 -1.1472 19.0431 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0584 0.8879 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9602 1.3731 22.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 1 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 2 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <Name> +COCC(C)OCCOc1ccc(Br)cc1 + +> <TransFSScore> +0.900000 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/receptor.mol2 Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,6069 @@ +@<TRIPOS>MOLECULE +receptor.pdb + 3013 3048 0 0 0 +SMALL +GASTEIGER + +@<TRIPOS>ATOM + 1 N 16.0520 41.0190 15.4650 N.4 1 VAL1 0.2275 + 2 CA 15.2450 42.0270 14.7460 C.3 1 VAL1 0.0555 + 3 C 14.1180 41.2820 14.0050 C.2 1 VAL1 0.2618 + 4 O 13.2440 40.5890 14.5350 O.2 1 VAL1 -0.2696 + 5 CB 16.0900 42.8220 13.7240 C.3 1 VAL1 0.0050 + 6 CG1 15.3310 44.0210 13.1490 C.3 1 VAL1 -0.0571 + 7 CG2 17.4520 43.2500 14.2510 C.3 1 VAL1 -0.0571 + 8 H1 16.8010 41.4790 15.9620 H 1 VAL1 0.2002 + 9 H2 15.4660 40.5250 16.1230 H 1 VAL1 0.2002 + 10 H3 16.4410 40.3630 14.8020 H 1 VAL1 0.2002 + 11 HA 14.8280 42.7360 15.4610 H 1 VAL1 0.0951 + 12 HB 16.4690 42.1440 12.9590 H 1 VAL1 0.0355 + 13 HG11 15.9670 44.5470 12.4370 H 1 VAL1 0.0234 + 14 HG12 14.4300 43.6730 12.6430 H 1 VAL1 0.0234 + 15 HG13 15.0550 44.6980 13.9570 H 1 VAL1 0.0234 + 16 HG21 17.9850 43.8020 13.4770 H 1 VAL1 0.0234 + 17 HG22 17.3200 43.8870 15.1250 H 1 VAL1 0.0234 + 18 HG23 18.0280 42.3680 14.5290 H 1 VAL1 0.0234 + 19 N 14.2650 41.4590 12.7080 N.am 2 GLY2 -0.3021 + 20 CA 13.3910 40.8770 11.6990 C.3 2 GLY2 0.0883 + 21 C 12.8860 42.0140 10.8100 C.2 2 GLY2 0.2308 + 22 O 13.3350 43.1700 10.8420 O.2 2 GLY2 -0.2741 + 23 H 15.0220 42.0290 12.3590 H 2 GLY2 0.1494 + 24 HA2 13.9510 40.1530 11.1070 H 2 GLY2 0.0558 + 25 HA3 12.5540 40.3770 12.1870 H 2 GLY2 0.0558 + 26 N 11.9410 41.5950 10.0180 N.am 3 SER3 -0.3008 + 27 CA 11.2600 42.4710 9.0470 C.3 3 SER3 0.1226 + 28 C 9.7770 42.0580 9.1450 C.2 3 SER3 0.2362 + 29 O 9.5540 40.9440 9.6580 O.2 3 SER3 -0.2737 + 30 CB 11.8720 42.2070 7.6870 C.3 3 SER3 0.0711 + 31 OG 12.1980 40.8290 7.5230 O.3 3 SER3 -0.3927 + 32 H 11.6440 40.6300 10.0520 H 3 SER3 0.1496 + 33 HA 11.4250 43.5130 9.3190 H 3 SER3 0.0618 + 34 HB2 11.1640 42.4900 6.9080 H 3 SER3 0.0580 + 35 HB3 12.7840 42.7940 7.5780 H 3 SER3 0.0580 + 36 HG 12.5830 40.6920 6.6540 H 3 SER3 0.2095 + 37 N 8.9500 42.9530 8.6670 N.am 4 LEU4 -0.3024 + 38 CA 7.5000 42.7870 8.6020 C.3 4 LEU4 0.0997 + 39 C 7.0610 42.3920 7.1710 C.2 4 LEU4 0.2340 + 40 O 7.2180 43.2070 6.2410 O.2 4 LEU4 -0.2738 + 41 CB 6.8560 44.1050 8.9850 C.3 4 LEU4 -0.0236 + 42 CG 5.4220 44.0040 9.4470 C.3 4 LEU4 -0.0446 + 43 CD1 5.2730 42.9590 10.5730 C.3 4 LEU4 -0.0626 + 44 CD2 5.0360 45.3300 10.1100 C.3 4 LEU4 -0.0626 + 45 H 9.3050 43.8290 8.3110 H 4 LEU4 0.1495 + 46 HA 7.1920 42.0030 9.2940 H 4 LEU4 0.0594 + 47 HB2 7.4160 44.5590 9.8020 H 4 LEU4 0.0290 + 48 HB3 6.8600 44.7750 8.1260 H 4 LEU4 0.0290 + 49 HG 4.8070 43.6030 8.6410 H 4 LEU4 0.0296 + 50 HD11 4.2300 42.9080 10.8860 H 4 LEU4 0.0232 + 51 HD12 5.5910 41.9820 10.2070 H 4 LEU4 0.0232 + 52 HD13 5.8930 43.2480 11.4220 H 4 LEU4 0.0232 + 53 HD21 4.0020 45.2790 10.4520 H 4 LEU4 0.0232 + 54 HD22 5.6910 45.5150 10.9620 H 4 LEU4 0.0232 + 55 HD23 5.1400 46.1410 9.3890 H 4 LEU4 0.0232 + 56 N 6.4950 41.1850 7.1120 N.am 5 ASN5 -0.3020 + 57 CA 6.1250 40.6700 5.7780 C.3 5 ASN5 0.1076 + 58 C 4.6750 40.1940 5.7500 C.2 5 ASN5 0.2344 + 59 O 4.2590 39.6530 6.8030 O.2 5 ASN5 -0.2737 + 60 CB 7.0560 39.4910 5.4700 C.3 5 ASN5 0.0506 + 61 CG 8.5410 39.7470 5.5840 C.2 5 ASN5 0.2127 + 62 OD1 9.0050 40.4410 4.6590 O.2 5 ASN5 -0.2760 + 63 ND2 9.1860 39.2610 6.6380 N.am 5 ASN5 -0.3293 + 64 H 6.3350 40.6600 7.9600 H 5 ASN5 0.1495 + 65 HA 6.2400 41.4620 5.0380 H 5 ASN5 0.0599 + 66 HB2 6.8450 38.6720 6.1570 H 5 ASN5 0.0381 + 67 HB3 6.8930 39.1570 4.4460 H 5 ASN5 0.0381 + 68 HD22 10.1790 39.4170 6.7390 H 5 ASN5 0.1449 + 69 HD21 8.6840 38.7350 7.3390 H 5 ASN5 0.1449 + 70 N 4.0250 40.3960 4.6420 N.am 6 CYS6 -0.3017 + 71 CA 2.6590 39.9210 4.4400 C.3 6 CYS6 0.1081 + 72 C 2.7980 38.8070 3.3500 C.2 6 CYS6 0.2348 + 73 O 3.5060 39.0540 2.3790 O.2 6 CYS6 -0.2737 + 74 CB 1.6490 40.9080 3.9260 C.3 6 CYS6 0.0177 + 75 SG 1.0660 42.1100 5.1800 S.3 6 CYS6 -0.1759 + 76 H 4.4640 40.8970 3.8830 H 6 CYS6 0.1495 + 77 HA 2.2810 39.4940 5.3690 H 6 CYS6 0.0603 + 78 HB2 2.0860 41.4840 3.1100 H 6 CYS6 0.0397 + 79 HB3 0.7710 40.3740 3.5630 H 6 CYS6 0.0397 + 80 HG 0.1760 42.9380 4.6250 H 6 CYS6 0.1017 + 81 N 2.0620 37.7150 3.5390 N.am 7 ILE7 -0.3022 + 82 CA 2.1030 36.6940 2.4630 C.3 7 ILE7 0.1020 + 83 C 0.6370 36.4020 2.1680 C.2 7 ILE7 0.2342 + 84 O -0.1770 36.1300 3.0680 O.2 7 ILE7 -0.2738 + 85 CB 3.0110 35.4750 2.8000 C.3 7 ILE7 -0.0171 + 86 CG1 3.1260 34.5150 1.5780 C.3 7 ILE7 -0.0512 + 87 CG2 2.4860 34.8160 4.1280 C.3 7 ILE7 -0.0603 + 88 CD1 4.2750 33.4600 1.7530 C.3 7 ILE7 -0.0650 + 89 H 1.5140 37.6150 4.3820 H 7 ILE7 0.1495 + 90 HA 2.7440 37.0440 1.6540 H 7 ILE7 0.0597 + 91 HB 3.9640 35.8290 3.1940 H 7 ILE7 0.0321 + 92 HG12 2.1880 33.9740 1.4510 H 7 ILE7 0.0266 + 93 HG13 3.3350 35.0940 0.6790 H 7 ILE7 0.0266 + 94 HG21 3.1100 33.9590 4.3810 H 7 ILE7 0.0233 + 95 HG22 2.5270 35.5450 4.9370 H 7 ILE7 0.0233 + 96 HG23 1.4570 34.4860 3.9880 H 7 ILE7 0.0233 + 97 HD11 4.3140 32.8150 0.8750 H 7 ILE7 0.0230 + 98 HD12 5.2280 33.9760 1.8670 H 7 ILE7 0.0230 + 99 HD13 4.0820 32.8550 2.6390 H 7 ILE7 0.0230 + 100 N 0.3040 36.3240 0.8580 N.am 8 VAL8 -0.3022 + 101 CA -1.0920 36.0270 0.4580 C.3 8 VAL8 0.1017 + 102 C -1.1750 35.3220 -0.9030 C.2 8 VAL8 0.2342 + 103 O -0.2560 35.5460 -1.6990 O.2 8 VAL8 -0.2738 + 104 CB -1.8940 37.3520 0.4260 C.3 8 VAL8 -0.0197 + 105 CG1 -1.3370 38.3830 -0.5660 C.3 8 VAL8 -0.0605 + 106 CG2 -3.4190 37.0450 0.3330 C.3 8 VAL8 -0.0605 + 107 H 1.0080 36.4680 0.1480 H 8 VAL8 0.1495 + 108 HA -1.5670 35.4130 1.2230 H 8 VAL8 0.0597 + 109 HB -2.0710 37.6950 1.4450 H 8 VAL8 0.0318 + 110 HG11 -1.9480 39.2850 -0.5350 H 8 VAL8 0.0233 + 111 HG12 -0.3100 38.6300 -0.2960 H 8 VAL8 0.0233 + 112 HG13 -1.3570 37.9660 -1.5730 H 8 VAL8 0.0233 + 113 HG21 -3.9780 37.9810 0.3110 H 8 VAL8 0.0233 + 114 HG22 -3.6220 36.4800 -0.5770 H 8 VAL8 0.0233 + 115 HG23 -3.7260 36.4600 1.2000 H 8 VAL8 0.0233 + 116 N -2.2040 34.5250 -1.1160 N.am 9 ALA9 -0.3027 + 117 CA -2.4720 33.9370 -2.4640 C.3 9 ALA9 0.0966 + 118 C -3.8430 34.5090 -2.8470 C.2 9 ALA9 0.2337 + 119 O -4.7670 34.4470 -2.0160 O.2 9 ALA9 -0.2738 + 120 CB -2.4500 32.4310 -2.4980 C.3 9 ALA9 -0.0381 + 121 H -2.8330 34.2990 -0.3590 H 9 ALA9 0.1495 + 122 HA -1.6640 34.2050 -3.1450 H 9 ALA9 0.0592 + 123 HB1 -2.6540 32.0870 -3.5120 H 9 ALA9 0.0252 + 124 HB2 -1.4690 32.0740 -2.1840 H 9 ALA9 0.0252 + 125 HB3 -3.2110 32.0410 -1.8230 H 9 ALA9 0.0252 + 126 N -3.9680 35.1150 -4.0400 N.am 10 VAL10 -0.3022 + 127 CA -5.2050 35.7950 -4.4190 C.3 10 VAL10 0.1017 + 128 C -5.6440 35.3950 -5.8360 C.2 10 VAL10 0.2343 + 129 O -4.7420 35.3330 -6.6960 O.2 10 VAL10 -0.2738 + 130 CB -5.1980 37.3410 -4.4450 C.3 10 VAL10 -0.0197 + 131 CG1 -5.2810 38.0400 -3.1280 C.3 10 VAL10 -0.0605 + 132 CG2 -4.0500 38.0000 -5.2310 C.3 10 VAL10 -0.0605 + 133 H -3.1980 35.1060 -4.6940 H 10 VAL10 0.1495 + 134 HA -5.9970 35.5270 -3.7190 H 10 VAL10 0.0597 + 135 HB -5.9660 37.6970 -5.1320 H 10 VAL10 0.0318 + 136 HG11 -5.2670 39.1180 -3.2870 H 10 VAL10 0.0233 + 137 HG12 -6.2060 37.7590 -2.6250 H 10 VAL10 0.0233 + 138 HG13 -4.4300 37.7530 -2.5100 H 10 VAL10 0.0233 + 139 HG21 -4.1490 39.0840 -5.1790 H 10 VAL10 0.0233 + 140 HG22 -3.0950 37.7020 -4.7990 H 10 VAL10 0.0233 + 141 HG23 -4.0920 37.6810 -6.2730 H 10 VAL10 0.0233 + 142 N -6.9490 35.2940 -5.9760 N.am 11 SER11 -0.3006 + 143 CA -7.5190 35.0230 -7.3080 C.3 11 SER11 0.1226 + 144 C -7.5200 36.3890 -8.0470 C.2 11 SER11 0.2362 + 145 O -7.2370 37.4970 -7.5380 O.2 11 SER11 -0.2737 + 146 CB -8.9110 34.3880 -7.1730 C.3 11 SER11 0.0711 + 147 OG -9.7030 35.4180 -6.6270 O.3 11 SER11 -0.3927 + 148 H -7.5530 35.4020 -5.1740 H 11 SER11 0.1496 + 149 HA -6.9350 34.2470 -7.8020 H 11 SER11 0.0618 + 150 HB2 -9.2650 34.0750 -8.1550 H 11 SER11 0.0580 + 151 HB3 -8.8530 33.5210 -6.5150 H 11 SER11 0.0580 + 152 HG -10.6020 35.1020 -6.5080 H 11 SER11 0.2095 + 153 N -7.8410 36.3160 -9.3280 N.am 12 GLN12 -0.3024 + 154 CA -7.9180 37.5160 -10.1900 C.3 12 GLN12 0.0999 + 155 C -8.9150 38.5200 -9.6940 C.2 12 GLN12 0.2340 + 156 O -8.6630 39.7110 -9.8530 O.2 12 GLN12 -0.2738 + 157 CB -8.4160 37.1770 -11.6330 C.3 12 GLN12 -0.0177 + 158 CG -7.2990 36.5920 -12.4320 C.3 12 GLN12 0.0259 + 159 CD -7.5910 36.4870 -13.9250 C.2 12 GLN12 0.2106 + 160 OE1 -6.5480 36.3350 -14.5780 O.2 12 GLN12 -0.2760 + 161 NE2 -8.8500 36.5760 -14.3580 N.am 12 GLN12 -0.3293 + 162 H -8.0430 35.4200 -9.7480 H 12 GLN12 0.1495 + 163 HA -6.9590 38.0340 -10.1780 H 12 GLN12 0.0595 + 164 HB2 -9.2320 36.4570 -11.5760 H 12 GLN12 0.0292 + 165 HB3 -8.7680 38.0870 -12.1200 H 12 GLN12 0.0292 + 166 HG2 -6.4090 37.2120 -12.3220 H 12 GLN12 0.0359 + 167 HG3 -7.0850 35.5840 -12.0750 H 12 GLN12 0.0359 + 168 HE22 -9.0500 36.5070 -15.3460 H 12 GLN12 0.1449 + 169 HE21 -9.6030 36.7120 -13.6980 H 12 GLN12 0.1449 + 170 N -9.9870 37.9780 -9.1100 N.am 13 ASN13 -0.3020 + 171 CA -11.0610 38.8040 -8.5040 C.3 13 ASN13 0.1076 + 172 C -10.7420 39.1450 -7.0510 C.2 13 ASN13 0.2344 + 173 O -11.6490 39.5160 -6.3190 O.2 13 ASN13 -0.2737 + 174 CB -12.4740 38.2140 -8.6710 C.3 13 ASN13 0.0506 + 175 CG -12.6440 36.8220 -8.1070 C.2 13 ASN13 0.2127 + 176 OD1 -11.7210 35.9630 -8.2680 O.2 13 ASN13 -0.2760 + 177 ND2 -13.7230 36.4640 -7.3740 N.am 13 ASN13 -0.3293 + 178 H -10.0870 36.9740 -9.0700 H 13 ASN13 0.1495 + 179 HA -11.2660 39.6610 -9.1450 H 13 ASN13 0.0599 + 180 HB2 -13.1970 38.8520 -8.1620 H 13 ASN13 0.0381 + 181 HB3 -12.7220 38.1580 -9.7310 H 13 ASN13 0.0381 + 182 HD22 -13.8000 35.5230 -7.0150 H 13 ASN13 0.1449 + 183 HD21 -14.4520 37.1370 -7.1860 H 13 ASN13 0.1449 + 184 N -9.5000 39.0480 -6.6200 N.am 14 MET14 -0.3024 + 185 CA -8.8780 39.3730 -5.3540 C.3 14 MET14 0.1001 + 186 C -9.4150 38.5270 -4.1770 C.2 14 MET14 0.2338 + 187 O -9.3500 39.0110 -3.0400 O.2 14 MET14 -0.2738 + 188 CB -9.0280 40.8470 -4.9100 C.3 14 MET14 -0.0169 + 189 CG -8.5850 41.8950 -5.9250 C.3 14 MET14 -0.0044 + 190 SD -6.7660 41.7330 -6.0760 S.3 14 MET14 -0.1641 + 191 CE -6.2730 42.6900 -4.6090 C.3 14 MET14 -0.0181 + 192 H -8.7810 38.6860 -7.2300 H 14 MET14 0.1495 + 193 HA -7.8010 39.2260 -5.4300 H 14 MET14 0.0595 + 194 HB2 -10.0750 41.0570 -4.6940 H 14 MET14 0.0296 + 195 HB3 -8.4310 41.0200 -4.0150 H 14 MET14 0.0296 + 196 HG2 -9.0740 41.7060 -6.8810 H 14 MET14 0.0377 + 197 HG3 -8.8600 42.8870 -5.5670 H 14 MET14 0.0377 + 198 HE1 -5.1860 42.7040 -4.5320 H 14 MET14 0.0340 + 199 HE2 -6.6440 43.7110 -4.6990 H 14 MET14 0.0340 + 200 HE3 -6.6940 42.2290 -3.7150 H 14 MET14 0.0340 + 201 N -9.9000 37.3560 -4.4100 N.am 15 GLY15 -0.3052 + 202 CA -10.4650 36.4260 -3.4050 C.3 15 GLY15 0.0882 + 203 C -9.3530 35.6360 -2.6760 C.2 15 GLY15 0.2308 + 204 O -8.3990 35.2800 -3.3430 O.2 15 GLY15 -0.2741 + 205 H -9.9180 36.9950 -5.3530 H 15 GLY15 0.1492 + 206 HA2 -11.0290 36.9910 -2.6630 H 15 GLY15 0.0558 + 207 HA3 -11.1260 35.7140 -3.8990 H 15 GLY15 0.0558 + 208 N -9.5540 35.4600 -1.3790 N.am 16 ILE16 -0.3025 + 209 CA -8.5410 34.6510 -0.6330 C.3 16 ILE16 0.1019 + 210 C -9.2760 33.5460 0.1460 C.2 16 ILE16 0.2340 + 211 O -8.5740 32.6750 0.7220 O.2 16 ILE16 -0.2738 + 212 CB -7.7490 35.6140 0.2970 C.3 16 ILE16 -0.0171 + 213 CG1 -8.6380 36.2580 1.4160 C.3 16 ILE16 -0.0512 + 214 CG2 -6.9600 36.7200 -0.4470 C.3 16 ILE16 -0.0603 + 215 CD1 -7.9090 37.1470 2.4610 C.3 16 ILE16 -0.0650 + 216 H -10.3650 35.8650 -0.9340 H 16 ILE16 0.1495 + 217 HA -7.8160 34.2390 -1.3350 H 16 ILE16 0.0597 + 218 HB -6.8750 35.0980 0.6960 H 16 ILE16 0.0321 + 219 HG12 -9.3920 36.8980 0.9580 H 16 ILE16 0.0266 + 220 HG13 -9.1290 35.4710 1.9890 H 16 ILE16 0.0266 + 221 HG21 -6.4380 37.3450 0.2780 H 16 ILE16 0.0233 + 222 HG22 -6.2350 36.2600 -1.1190 H 16 ILE16 0.0233 + 223 HG23 -7.6510 37.3340 -1.0240 H 16 ILE16 0.0233 + 224 HD11 -8.6330 37.5320 3.1790 H 16 ILE16 0.0230 + 225 HD12 -7.1590 36.5530 2.9840 H 16 ILE16 0.0230 + 226 HD13 -7.4230 37.9800 1.9540 H 16 ILE16 0.0230 + 227 N -10.5920 33.5280 0.2070 N.am 17 GLY17 -0.3052 + 228 CA -11.2420 32.4400 1.0020 C.3 17 GLY17 0.0882 + 229 C -12.7130 32.3180 0.5190 C.2 17 GLY17 0.2308 + 230 O -13.2850 33.2150 -0.1070 O.2 17 GLY17 -0.2741 + 231 H -11.1300 34.2350 -0.2740 H 17 GLY17 0.1492 + 232 HA2 -10.7100 31.5030 0.8390 H 17 GLY17 0.0558 + 233 HA3 -11.2110 32.6950 2.0610 H 17 GLY17 0.0558 + 234 N -13.2520 31.1730 0.8650 N.am 18 LYS18 -0.3027 + 235 CA -14.6680 30.8450 0.5820 C.3 18 LYS18 0.0994 + 236 C -15.1440 29.8300 1.5960 C.2 18 LYS18 0.2340 + 237 O -14.6090 28.7260 1.5430 O.2 18 LYS18 -0.2738 + 238 CB -14.6840 30.3360 -0.8650 C.3 18 LYS18 -0.0258 + 239 CG -16.1060 29.8890 -1.3160 C.3 18 LYS18 -0.0461 + 240 CD -17.1540 30.9590 -1.2560 C.3 18 LYS18 -0.0126 + 241 CE -18.4760 30.3270 -1.7990 C.3 18 LYS18 -0.0354 + 242 NZ -19.4700 31.4210 -1.8490 N.4 18 LYS18 0.2185 + 243 H -12.6970 30.4770 1.3430 H 18 LYS18 0.1495 + 244 HA -15.2650 31.7570 0.6080 H 18 LYS18 0.0594 + 245 HB2 -14.3510 31.1300 -1.5340 H 18 LYS18 0.0288 + 246 HB3 -14.0150 29.4800 -0.9570 H 18 LYS18 0.0288 + 247 HG2 -16.0690 29.5460 -2.3500 H 18 LYS18 0.0268 + 248 HG3 -16.4520 29.0770 -0.6770 H 18 LYS18 0.0268 + 249 HD2 -17.2780 31.2890 -0.2250 H 18 LYS18 0.0317 + 250 HD3 -16.8470 31.8040 -1.8730 H 18 LYS18 0.0317 + 251 HE2 -18.3000 29.9130 -2.7920 H 18 LYS18 0.0813 + 252 HE3 -18.8020 29.5330 -1.1270 H 18 LYS18 0.0813 + 253 HZ1 -20.3480 31.0630 -2.1960 H 18 LYS18 0.1994 + 254 HZ2 -19.6030 31.7980 -0.9220 H 18 LYS18 0.1994 + 255 HZ3 -19.1380 32.1500 -2.4640 H 18 LYS18 0.1994 + 256 N -16.1300 30.1500 2.3750 N.am 19 ASN19 -0.3020 + 257 CA -16.6850 29.2550 3.4430 C.3 19 ASN19 0.1076 + 258 C -15.6450 28.5330 4.3000 C.2 19 ASN19 0.2342 + 259 O -15.8160 27.3460 4.5840 O.2 19 ASN19 -0.2738 + 260 CB -17.6500 28.2570 2.8150 C.3 19 ASN19 0.0506 + 261 CG -18.8790 28.9800 2.3080 C.2 19 ASN19 0.2127 + 262 OD1 -19.4200 29.7750 3.0700 O.2 19 ASN19 -0.2760 + 263 ND2 -19.3210 28.7390 1.0750 N.am 19 ASN19 -0.3293 + 264 H -16.5740 31.0520 2.2820 H 19 ASN19 0.1495 + 265 HA -17.3720 29.8210 4.0710 H 19 ASN19 0.0599 + 266 HB2 -17.1600 27.7520 1.9820 H 19 ASN19 0.0381 + 267 HB3 -17.9480 27.5200 3.5610 H 19 ASN19 0.0381 + 268 HD22 -20.1410 29.2180 0.7300 H 19 ASN19 0.1449 + 269 HD21 -18.8370 28.0770 0.4850 H 19 ASN19 0.1449 + 270 N -14.5590 29.1230 4.7110 N.am 20 GLY20 -0.3052 + 271 CA -13.6000 28.3720 5.5500 C.3 20 GLY20 0.0882 + 272 C -12.5320 27.6300 4.7770 C.2 20 GLY20 0.2308 + 273 O -11.6410 27.0250 5.4020 O.2 20 GLY20 -0.2741 + 274 H -14.3790 30.0840 4.4560 H 20 GLY20 0.1492 + 275 HA2 -13.0840 29.0610 6.2180 H 20 GLY20 0.0558 + 276 HA3 -14.1370 27.6280 6.1390 H 20 GLY20 0.0558 + 277 N -12.4740 27.7280 3.4430 N.am 21 ASP21 -0.3023 + 278 CA -11.4140 27.0050 2.7100 C.3 21 ASP21 0.1052 + 279 C -10.8650 27.9890 1.6800 C.2 21 ASP21 0.2343 + 280 O -11.2860 29.1620 1.6840 O.2 21 ASP21 -0.2738 + 281 CB -12.0650 25.7640 2.1330 C.3 21 ASP21 0.0230 + 282 CG -11.0180 24.7210 1.7570 C.2 21 ASP21 0.0893 + 283 OD1 -9.8020 24.8340 1.7070 O.co2 21 ASP21 -0.3089 + 284 OD2 -11.4990 23.6010 1.5280 O.co2 21 ASP21 -0.8475 + 285 H -13.1500 28.2920 2.9480 H 21 ASP21 0.1495 + 286 HA -10.6650 26.6450 3.4150 H 21 ASP21 0.0598 + 287 HB2 -12.7400 25.3310 2.8710 H 21 ASP21 0.0356 + 288 HB3 -12.6280 26.0310 1.2390 H 21 ASP21 0.0356 + 289 N -9.9870 27.5170 0.8400 N.am 22 LEU22 -0.3024 + 290 CA -9.4490 28.3660 -0.2540 C.3 22 LEU22 0.0999 + 291 C -10.5340 28.3040 -1.3640 C.2 22 LEU22 0.2365 + 292 O -11.2130 27.2780 -1.5450 O.2 22 LEU22 -0.2735 + 293 CB -8.1930 27.6950 -0.7820 C.3 22 LEU22 -0.0236 + 294 CG -6.8180 27.9060 -0.1570 C.3 22 LEU22 -0.0446 + 295 CD1 -6.8410 28.6780 1.1040 C.3 22 LEU22 -0.0626 + 296 CD2 -6.1460 26.5480 -0.0890 C.3 22 LEU22 -0.0626 + 297 H -9.6650 26.5640 0.9290 H 22 LEU22 0.1495 + 298 HA -9.3870 29.4000 0.0850 H 22 LEU22 0.0595 + 299 HB2 -8.3100 26.6120 -0.7310 H 22 LEU22 0.0290 + 300 HB3 -8.0280 27.9940 -1.8170 H 22 LEU22 0.0290 + 301 HG -6.1320 28.2950 -0.9100 H 22 LEU22 0.0296 + 302 HD11 -5.8250 28.7840 1.4840 H 22 LEU22 0.0232 + 303 HD12 -7.2640 29.6650 0.9190 H 22 LEU22 0.0232 + 304 HD13 -7.4510 28.1540 1.8400 H 22 LEU22 0.0232 + 305 HD21 -5.1560 26.6540 0.3540 H 22 LEU22 0.0232 + 306 HD22 -6.7470 25.8750 0.5230 H 22 LEU22 0.0232 + 307 HD23 -6.0520 26.1380 -1.0940 H 22 LEU22 0.0232 + 308 N -10.5190 29.3510 -2.1890 N.am 23 PRO23 -0.2884 + 309 CA -11.4800 29.4240 -3.3160 C.3 23 PRO23 0.1023 + 310 C -11.1950 28.3770 -4.4110 C.2 23 PRO23 0.2342 + 311 O -12.1190 27.9210 -5.1000 O.2 23 PRO23 -0.2738 + 312 CB -11.3640 30.8630 -3.7950 C.3 23 PRO23 -0.0243 + 313 CG -10.8400 31.6230 -2.5660 C.3 23 PRO23 -0.0350 + 314 CD -9.7640 30.5980 -2.0570 C.3 23 PRO23 0.0156 + 315 HA -12.4960 29.3150 -2.9360 H 23 PRO23 0.0597 + 316 HB2 -10.6700 30.9120 -4.6340 H 23 PRO23 0.0288 + 317 HB3 -12.3430 31.2210 -4.1120 H 23 PRO23 0.0288 + 318 HG2 -10.4270 32.5820 -2.8800 H 23 PRO23 0.0281 + 319 HG3 -11.6590 31.7920 -1.8660 H 23 PRO23 0.0281 + 320 HD3 -9.4750 30.7400 -1.0160 H 23 PRO23 0.0465 + 321 HD2 -8.8700 30.5490 -2.6780 H 23 PRO23 0.0465 + 322 N -9.9500 28.0200 -4.5600 N.am 24 TRP24 -0.3021 + 323 CA -9.4570 27.0970 -5.6100 C.3 24 TRP24 0.1036 + 324 C -9.1710 25.7170 -5.0330 C.2 24 TRP24 0.2368 + 325 O -9.0500 25.5330 -3.8060 O.2 24 TRP24 -0.2735 + 326 CB -8.1690 27.7070 -6.1930 C.3 24 TRP24 0.0013 + 327 CG -7.2300 28.3120 -5.1770 C.ar 24 TRP24 -0.0201 + 328 CD1 -6.2200 27.6840 -4.5040 C.ar 24 TRP24 0.0060 + 329 CD2 -7.2060 29.6990 -4.7500 C.ar 24 TRP24 0.0029 + 330 NE1 -5.5570 28.5400 -3.6730 N.ar 24 TRP24 -0.3604 + 331 CE2 -6.1760 29.7890 -3.7650 C.ar 24 TRP24 0.0467 + 332 CE3 -7.9220 30.8530 -5.0670 C.ar 24 TRP24 -0.0523 + 333 CZ2 -5.8330 30.9650 -3.1340 C.ar 24 TRP24 -0.0378 + 334 CZ3 -7.6400 32.0480 -4.3830 C.ar 24 TRP24 -0.0611 + 335 CH2 -6.5520 32.0960 -3.4530 C.ar 24 TRP24 -0.0598 + 336 H -9.2430 28.3780 -3.9330 H 24 TRP24 0.1495 + 337 HA -10.2060 27.0070 -6.3960 H 24 TRP24 0.0598 + 338 HB2 -7.6050 26.9350 -6.7160 H 24 TRP24 0.0337 + 339 HB3 -8.4270 28.5040 -6.8910 H 24 TRP24 0.0337 + 340 HD1 -6.0340 26.6330 -4.6670 H 24 TRP24 0.0810 + 341 HE1 -4.7680 28.2110 -3.1340 H 24 TRP24 0.1653 + 342 HE3 -8.6840 30.8230 -5.8310 H 24 TRP24 0.0624 + 343 HZ2 -5.0250 30.9780 -2.4170 H 24 TRP24 0.0638 + 344 HZ3 -8.2430 32.9260 -4.5590 H 24 TRP24 0.0618 + 345 HH2 -6.2990 33.0430 -2.9990 H 24 TRP24 0.0618 + 346 N -8.9670 24.7430 -5.9120 N.am 25 PRO25 -0.2884 + 347 CA -8.5770 23.3990 -5.4620 C.3 25 PRO25 0.1025 + 348 C -7.1350 23.5300 -4.9140 C.2 25 PRO25 0.2367 + 349 O -6.4220 24.5210 -5.2530 O.2 25 PRO25 -0.2735 + 350 CB -8.5540 22.5580 -6.7400 C.3 25 PRO25 -0.0243 + 351 CG -8.9390 23.4640 -7.8420 C.3 25 PRO25 -0.0350 + 352 CD -9.0890 24.8960 -7.3820 C.3 25 PRO25 0.0156 + 353 HA -9.2110 23.0960 -4.6290 H 25 PRO25 0.0597 + 354 HB2 -7.5520 22.1590 -6.8950 H 25 PRO25 0.0288 + 355 HB3 -9.2620 21.7340 -6.6460 H 25 PRO25 0.0288 + 356 HG2 -8.1750 23.4380 -8.6190 H 25 PRO25 0.0281 + 357 HG3 -9.8930 23.1430 -8.2610 H 25 PRO25 0.0281 + 358 HD3 -10.0600 25.3280 -7.6230 H 25 PRO25 0.0465 + 359 HD2 -8.2990 25.5520 -7.7460 H 25 PRO25 0.0465 + 360 N -6.7290 22.5470 -4.1210 N.am 26 PRO26 -0.2884 + 361 CA -5.4030 22.5150 -3.5330 C.3 26 PRO26 0.1023 + 362 C -4.2920 22.5910 -4.5760 C.2 26 PRO26 0.2342 + 363 O -4.3540 21.7900 -5.5270 O.2 26 PRO26 -0.2738 + 364 CB -5.3060 21.2310 -2.7400 C.3 26 PRO26 -0.0243 + 365 CG -6.6020 20.5220 -2.9260 C.3 26 PRO26 -0.0350 + 366 CD -7.5330 21.3600 -3.7780 C.3 26 PRO26 0.0156 + 367 HA -5.2960 23.3430 -2.8320 H 26 PRO26 0.0597 + 368 HB2 -4.4770 20.6320 -3.1170 H 26 PRO26 0.0288 + 369 HB3 -5.1370 21.4640 -1.6890 H 26 PRO26 0.0288 + 370 HG2 -6.4260 19.5670 -3.4200 H 26 PRO26 0.0281 + 371 HG3 -7.0640 20.3480 -1.9540 H 26 PRO26 0.0281 + 372 HD3 -8.4240 21.6690 -3.2310 H 26 PRO26 0.0465 + 373 HD2 -7.8290 20.8450 -4.6920 H 26 PRO26 0.0465 + 374 N -3.3670 23.5050 -4.3490 N.am 27 LEU27 -0.3025 + 375 CA -2.2210 23.7100 -5.2140 C.3 27 LEU27 0.0996 + 376 C -1.0240 23.3390 -4.3310 C.2 27 LEU27 0.2340 + 377 O -0.5560 24.1560 -3.5340 O.2 27 LEU27 -0.2738 + 378 CB -2.1080 25.1120 -5.7680 C.3 27 LEU27 -0.0236 + 379 CG -3.2310 25.7100 -6.6420 C.3 27 LEU27 -0.0446 + 380 CD1 -2.8810 27.1560 -6.9790 C.3 27 LEU27 -0.0626 + 381 CD2 -3.3970 24.7710 -7.8680 C.3 27 LEU27 -0.0626 + 382 H -3.4370 24.1050 -3.5390 H 27 LEU27 0.1495 + 383 HA -2.3250 23.0950 -6.1080 H 27 LEU27 0.0594 + 384 HB2 -2.0200 25.8220 -4.9460 H 27 LEU27 0.0290 + 385 HB3 -1.2260 25.1820 -6.4040 H 27 LEU27 0.0290 + 386 HG -4.1880 25.5990 -6.1310 H 27 LEU27 0.0296 + 387 HD11 -3.6690 27.5870 -7.5970 H 27 LEU27 0.0232 + 388 HD12 -2.7860 27.7320 -6.0580 H 27 LEU27 0.0232 + 389 HD13 -1.9370 27.1840 -7.5230 H 27 LEU27 0.0232 + 390 HD21 -4.1840 25.1560 -8.5170 H 27 LEU27 0.0232 + 391 HD22 -2.4590 24.7270 -8.4220 H 27 LEU27 0.0232 + 392 HD23 -3.6650 23.7710 -7.5270 H 27 LEU27 0.0232 + 393 N -0.5110 22.1390 -4.5160 N.am 28 ARG28 -0.3025 + 394 CA 0.6040 21.6440 -3.6900 C.3 28 ARG28 0.0995 + 395 C 1.8730 22.4450 -3.6590 C.2 28 ARG28 0.2340 + 396 O 2.3410 22.5120 -2.5120 O.2 28 ARG28 -0.2738 + 397 CB 0.8450 20.1320 -3.9510 C.3 28 ARG28 -0.0231 + 398 CG -0.5740 19.5230 -3.8610 C.3 28 ARG28 -0.0201 + 399 CD -0.6260 18.1250 -3.3340 C.3 28 ARG28 0.0646 + 400 NE -1.9990 17.5960 -3.2460 N.pl3 28 ARG28 -0.2787 + 401 CZ -2.7180 16.9960 -4.1990 C.cat 28 ARG28 0.3410 + 402 NH1 -4.0020 16.6550 -4.0090 N.pl3 28 ARG28 -0.2919 + 403 NH2 -2.1220 16.6950 -5.3610 N.pl3 28 ARG28 -0.2919 + 404 H -0.8820 21.5370 -5.2370 H 28 ARG28 0.1495 + 405 HA 0.2320 21.3720 -2.7020 H 28 ARG28 0.0594 + 406 HB2 1.2920 20.0000 -4.9360 H 28 ARG28 0.0289 + 407 HB3 1.5170 19.7340 -3.1910 H 28 ARG28 0.0289 + 408 HG2 -1.1890 20.1310 -3.1980 H 28 ARG28 0.0296 + 409 HG3 -1.0240 19.5000 -4.8540 H 28 ARG28 0.0296 + 410 HD2 -0.0580 17.4670 -3.9920 H 28 ARG28 0.0655 + 411 HD3 -0.1950 18.0970 -2.3330 H 28 ARG28 0.0655 + 412 HE -2.3940 17.7330 -2.3260 H 28 ARG28 0.2578 + 413 HH12 -4.5190 16.2020 -4.7490 H 28 ARG28 0.2545 + 414 HH11 -4.4510 16.8510 -3.1260 H 28 ARG28 0.2545 + 415 HH22 -2.6470 16.2410 -6.0950 H 28 ARG28 0.2545 + 416 HH21 -1.1480 16.9220 -5.5030 H 28 ARG28 0.2545 + 417 N 2.3770 22.9730 -4.7130 N.am 29 ASN29 -0.3020 + 418 CA 3.5630 23.7610 -4.7480 C.3 29 ASN29 0.1076 + 419 C 3.2390 25.1630 -4.1580 C.2 29 ASN29 0.2344 + 420 O 4.2720 25.7250 -3.8280 O.2 29 ASN29 -0.2737 + 421 CB 4.2390 23.8760 -6.1140 C.3 29 ASN29 0.0506 + 422 CG 4.7150 22.4670 -6.5240 C.2 29 ASN29 0.2127 + 423 OD1 5.3120 21.7340 -5.7320 O.2 29 ASN29 -0.2760 + 424 ND2 4.3800 22.0290 -7.7250 N.am 29 ASN29 -0.3293 + 425 H 1.9270 22.8430 -5.6080 H 29 ASN29 0.1495 + 426 HA 4.3680 23.2290 -4.2410 H 29 ASN29 0.0599 + 427 HB2 3.5250 24.2610 -6.8420 H 29 ASN29 0.0381 + 428 HB3 5.0880 24.5560 -6.0440 H 29 ASN29 0.0381 + 429 HD22 4.6740 21.1110 -8.0280 H 29 ASN29 0.1449 + 430 HD21 3.8300 22.6120 -8.3400 H 29 ASN29 0.1449 + 431 N 1.9800 25.5620 -4.1360 N.am 30 GLU30 -0.3025 + 432 CA 1.7130 26.9030 -3.5380 C.3 30 GLU30 0.0997 + 433 C 1.8340 26.7490 -1.9990 C.2 30 GLU30 0.2340 + 434 O 2.4510 27.5680 -1.3460 O.2 30 GLU30 -0.2738 + 435 CB 0.3320 27.4100 -3.9180 C.3 30 GLU30 -0.0209 + 436 CG 0.2390 28.9810 -4.0900 C.3 30 GLU30 -0.0111 + 437 CD 0.3390 29.7350 -2.7670 C.2 30 GLU30 0.0418 + 438 OE1 1.0730 30.7060 -2.6770 O.co2 30 GLU30 -0.5498 + 439 OE2 -0.4060 29.2960 -1.8760 O.co2 30 GLU30 -0.5498 + 440 H 1.2550 24.9680 -4.5120 H 30 GLU30 0.1495 + 441 HA 2.4340 27.6240 -3.9240 H 30 GLU30 0.0595 + 442 HB2 0.0300 26.9670 -4.8670 H 30 GLU30 0.0291 + 443 HB3 -0.3830 27.1320 -3.1440 H 30 GLU30 0.0291 + 444 HG2 1.0520 29.3260 -4.7290 H 30 GLU30 0.0325 + 445 HG3 -0.7160 29.2410 -4.5470 H 30 GLU30 0.0325 + 446 N 1.2990 25.6680 -1.5420 N.am 31 PHE31 -0.3022 + 447 CA 1.3330 25.2890 -0.1010 C.3 31 PHE31 0.1034 + 448 C 2.8420 25.1690 0.2590 C.2 31 PHE31 0.2343 + 449 O 3.2220 25.6220 1.3340 O.2 31 PHE31 -0.2738 + 450 CB 0.5760 24.0720 0.3110 C.3 31 PHE31 -0.0007 + 451 CG -0.9300 24.0660 0.3480 C.ar 31 PHE31 -0.0451 + 452 CD1 -1.6290 23.1140 -0.3860 C.ar 31 PHE31 -0.0585 + 453 CD2 -1.5910 24.9930 1.1550 C.ar 31 PHE31 -0.0585 + 454 CE1 -3.0180 23.0370 -0.3710 C.ar 31 PHE31 -0.0615 + 455 CE2 -3.0090 24.9490 1.1720 C.ar 31 PHE31 -0.0615 + 456 CZ -3.6740 23.9950 0.4250 C.ar 31 PHE31 -0.0617 + 457 H 0.8290 25.0320 -2.1710 H 31 PHE31 0.1495 + 458 HA 0.7680 26.0180 0.4800 H 31 PHE31 0.0598 + 459 HB2 0.8140 23.2500 -0.3640 H 31 PHE31 0.0336 + 460 HB3 0.8530 23.7980 1.3290 H 31 PHE31 0.0336 + 461 HD1 -1.0930 22.4010 -0.9950 H 31 PHE31 0.0620 + 462 HD2 -1.0230 25.7060 1.7350 H 31 PHE31 0.0620 + 463 HE1 -3.5230 22.2760 -0.9470 H 31 PHE31 0.0618 + 464 HE2 -3.5640 25.6590 1.7670 H 31 PHE31 0.0618 + 465 HZ -4.7530 24.0090 0.4740 H 31 PHE31 0.0618 + 466 N 3.6380 24.5340 -0.5980 N.am 32 ARG32 -0.3025 + 467 CA 5.0520 24.3430 -0.3130 C.3 32 ARG32 0.0995 + 468 C 5.8020 25.6630 -0.2540 C.2 32 ARG32 0.2340 + 469 O 6.6940 25.7070 0.6160 O.2 32 ARG32 -0.2738 + 470 CB 5.7780 23.3630 -1.2790 C.3 32 ARG32 -0.0231 + 471 CG 5.2630 21.9350 -1.1240 C.3 32 ARG32 -0.0201 + 472 CD 5.8520 21.2710 0.0820 C.3 32 ARG32 0.0646 + 473 NE 7.1970 21.8200 0.3170 N.pl3 32 ARG32 -0.2787 + 474 CZ 7.6030 22.5010 1.3860 C.cat 32 ARG32 0.3410 + 475 NH1 8.7910 23.1150 1.3210 N.pl3 32 ARG32 -0.2919 + 476 NH2 6.9000 22.5450 2.5030 N.pl3 32 ARG32 -0.2919 + 477 H 3.2630 24.1750 -1.4640 H 32 ARG32 0.1495 + 478 HA 5.1630 23.7510 0.5960 H 32 ARG32 0.0594 + 479 HB2 5.6120 23.6780 -2.3090 H 32 ARG32 0.0289 + 480 HB3 6.8470 23.3670 -1.0660 H 32 ARG32 0.0289 + 481 HG2 4.1780 21.9490 -1.0160 H 32 ARG32 0.0296 + 482 HG3 5.5330 21.3530 -2.0060 H 32 ARG32 0.0296 + 483 HD2 5.2190 21.4620 0.9480 H 32 ARG32 0.0655 + 484 HD3 5.9170 20.1970 -0.0900 H 32 ARG32 0.0655 + 485 HE 7.8410 21.6350 -0.4380 H 32 ARG32 0.2578 + 486 HH12 9.1320 23.6410 2.1130 H 32 ARG32 0.2545 + 487 HH11 9.3470 23.0520 0.4800 H 32 ARG32 0.2545 + 488 HH22 7.2410 23.0730 3.2940 H 32 ARG32 0.2545 + 489 HH21 6.0210 22.0510 2.5670 H 32 ARG32 0.2545 + 490 N 5.4180 26.6150 -1.0860 N.am 33 TYR33 -0.3022 + 491 CA 6.0900 27.9220 -1.1420 C.3 33 TYR33 0.1034 + 492 C 5.7240 28.6570 0.1660 C.2 33 TYR33 0.2343 + 493 O 6.5800 29.2090 0.8550 O.2 33 TYR33 -0.2738 + 494 CB 5.6050 28.7530 -2.3480 C.3 33 TYR33 -0.0007 + 495 CG 5.8880 30.2020 -2.3780 C.ar 33 TYR33 -0.0449 + 496 CD1 4.9610 31.2340 -1.9850 C.ar 33 TYR33 -0.0551 + 497 CD2 7.2020 30.5450 -2.7800 C.ar 33 TYR33 -0.0551 + 498 CE1 5.4300 32.5590 -2.0830 C.ar 33 TYR33 -0.0199 + 499 CE2 7.6160 31.8520 -2.8870 C.ar 33 TYR33 -0.0199 + 500 CZ 6.6980 32.8400 -2.5490 C.ar 33 TYR33 0.1169 + 501 OH 7.1800 34.1260 -2.7220 O.3 33 TYR33 -0.5068 + 502 H 4.6400 26.4570 -1.7100 H 33 TYR33 0.1495 + 503 HA 7.1680 27.7740 -1.2020 H 33 TYR33 0.0598 + 504 HB2 6.0580 28.3670 -3.2610 H 33 TYR33 0.0336 + 505 HB3 4.5200 28.6850 -2.4240 H 33 TYR33 0.0336 + 506 HD1 3.9720 30.9690 -1.6400 H 33 TYR33 0.0621 + 507 HD2 7.9150 29.7680 -3.0140 H 33 TYR33 0.0621 + 508 HE1 4.7930 33.3800 -1.7900 H 33 TYR33 0.0654 + 509 HE2 8.6180 32.0750 -3.2220 H 33 TYR33 0.0654 + 510 HH 8.0800 34.0890 -3.0540 H 33 TYR33 0.2921 + 511 N 4.4770 28.5440 0.5060 N.am 34 PHE34 -0.3022 + 512 CA 3.9770 29.2040 1.7440 C.3 34 PHE34 0.1034 + 513 C 4.7830 28.6150 2.9420 C.2 34 PHE34 0.2343 + 514 O 5.2220 29.4390 3.7190 O.2 34 PHE34 -0.2738 + 515 CB 2.4780 29.0150 1.9660 C.3 34 PHE34 -0.0007 + 516 CG 1.9910 29.3920 3.3340 C.ar 34 PHE34 -0.0451 + 517 CD1 1.7270 30.7420 3.6590 C.ar 34 PHE34 -0.0585 + 518 CD2 1.7970 28.3640 4.2990 C.ar 34 PHE34 -0.0585 + 519 CE1 1.3180 31.0710 4.9590 C.ar 34 PHE34 -0.0615 + 520 CE2 1.3870 28.7230 5.5850 C.ar 34 PHE34 -0.0615 + 521 CZ 1.1330 30.0840 5.9130 C.ar 34 PHE34 -0.0617 + 522 H 3.8430 28.0080 -0.0690 H 34 PHE34 0.1495 + 523 HA 4.0980 30.2840 1.6550 H 34 PHE34 0.0598 + 524 HB2 1.9250 29.6300 1.2560 H 34 PHE34 0.0336 + 525 HB3 2.2180 27.9670 1.8190 H 34 PHE34 0.0336 + 526 HD1 1.8410 31.5100 2.9090 H 34 PHE34 0.0620 + 527 HD2 1.9670 27.3320 4.0300 H 34 PHE34 0.0620 + 528 HE1 1.1440 32.1030 5.2250 H 34 PHE34 0.0618 + 529 HE2 1.2600 27.9640 6.3430 H 34 PHE34 0.0618 + 530 HZ 0.7960 30.3480 6.9050 H 34 PHE34 0.0618 + 531 N 4.8310 27.3300 3.0410 N.am 35 GLN35 -0.3025 + 532 CA 5.5090 26.6760 4.2140 C.3 35 GLN35 0.0999 + 533 C 6.9630 27.0770 4.2070 C.2 35 GLN35 0.2340 + 534 O 7.5180 27.4790 5.2540 O.2 35 GLN35 -0.2738 + 535 CB 5.3110 25.1540 4.1330 C.3 35 GLN35 -0.0177 + 536 CG 3.8560 24.7170 4.2270 C.3 35 GLN35 0.0259 + 537 CD 3.4050 24.5730 5.6660 C.2 35 GLN35 0.2106 + 538 OE1 2.8180 23.5530 6.1020 O.2 35 GLN35 -0.2760 + 539 NE2 3.5930 25.6200 6.4050 N.am 35 GLN35 -0.3293 + 540 H 4.4110 26.7520 2.3270 H 35 GLN35 0.1495 + 541 HA 4.9990 26.9600 5.1340 H 35 GLN35 0.0595 + 542 HB2 5.6980 24.7870 3.1820 H 35 GLN35 0.0292 + 543 HB3 5.8460 24.6730 4.9520 H 35 GLN35 0.0292 + 544 HG2 3.2210 25.4590 3.7420 H 35 GLN35 0.0359 + 545 HG3 3.7330 23.7540 3.7320 H 35 GLN35 0.0359 + 546 HE22 3.3200 25.6070 7.3770 H 35 GLN35 0.1449 + 547 HE21 4.0130 26.4490 6.0090 H 35 GLN35 0.1449 + 548 N 7.6330 26.9990 3.0730 N.am 36 ARG36 -0.3025 + 549 CA 9.0660 27.3390 3.0330 C.3 36 ARG36 0.0995 + 550 C 9.4030 28.7700 3.3920 C.2 36 ARG36 0.2339 + 551 O 10.3530 29.1310 4.0980 O.2 36 ARG36 -0.2738 + 552 CB 9.5300 26.9760 1.6020 C.3 36 ARG36 -0.0231 + 553 CG 11.0220 27.2130 1.3920 C.3 36 ARG36 -0.0201 + 554 CD 11.3170 26.9050 -0.0700 C.3 36 ARG36 0.0646 + 555 NE 11.3270 28.1450 -0.8990 N.pl3 36 ARG36 -0.2787 + 556 CZ 10.6100 28.2980 -2.0240 C.cat 36 ARG36 0.3410 + 557 NH1 10.7190 29.3670 -2.8200 N.pl3 36 ARG36 -0.2919 + 558 NH2 9.7230 27.3320 -2.3340 N.pl3 36 ARG36 -0.2919 + 559 H 7.1640 26.7050 2.2280 H 36 ARG36 0.1495 + 560 HA 9.6190 26.6620 3.6840 H 36 ARG36 0.0594 + 561 HB2 9.3280 25.9220 1.4110 H 36 ARG36 0.0289 + 562 HB3 8.9890 27.5860 0.8780 H 36 ARG36 0.0289 + 563 HG2 11.2620 28.2510 1.6240 H 36 ARG36 0.0296 + 564 HG3 11.5910 26.5540 2.0480 H 36 ARG36 0.0296 + 565 HD2 12.2940 26.4280 -0.1510 H 36 ARG36 0.0655 + 566 HD3 10.5520 26.2350 -0.4620 H 36 ARG36 0.0655 + 567 HE 11.9170 28.8960 -0.5700 H 36 ARG36 0.2578 + 568 HH12 10.1560 29.4340 -3.6560 H 36 ARG36 0.2545 + 569 HH11 11.3640 30.1080 -2.5850 H 36 ARG36 0.2545 + 570 HH22 9.1640 27.4090 -3.1720 H 36 ARG36 0.2545 + 571 HH21 9.6170 26.5310 -1.7290 H 36 ARG36 0.2545 + 572 N 8.6550 29.6890 2.8210 N.am 37 MET37 -0.3024 + 573 CA 8.8030 31.1360 2.9710 C.3 37 MET37 0.1002 + 574 C 8.6180 31.5260 4.4510 C.2 37 MET37 0.2340 + 575 O 9.4660 32.2440 5.0190 O.2 37 MET37 -0.2738 + 576 CB 8.0110 32.0000 2.0020 C.3 37 MET37 -0.0169 + 577 CG 8.4300 31.6880 0.5700 C.3 37 MET37 -0.0044 + 578 SD 9.8960 32.7300 0.3290 S.3 37 MET37 -0.1641 + 579 CE 10.2880 32.7780 -1.3920 C.3 37 MET37 -0.0181 + 580 H 7.8950 29.4160 2.2140 H 37 MET37 0.1495 + 581 HA 9.7100 31.4640 2.4630 H 37 MET37 0.0595 + 582 HB2 6.9470 31.7950 2.1180 H 37 MET37 0.0296 + 583 HB3 8.2030 33.0520 2.2120 H 37 MET37 0.0296 + 584 HG2 8.6550 30.6250 0.4800 H 37 MET37 0.0377 + 585 HG3 7.6190 31.9460 -0.1110 H 37 MET37 0.0377 + 586 HE1 11.1680 33.4020 -1.5470 H 37 MET37 0.0340 + 587 HE2 10.4920 31.7680 -1.7470 H 37 MET37 0.0340 + 588 HE3 9.4460 33.1940 -1.9450 H 37 MET37 0.0340 + 589 N 7.6170 31.0180 5.1000 N.am 38 THR38 -0.3003 + 590 CA 7.3170 31.3930 6.4640 C.3 38 THR38 0.1252 + 591 C 8.1680 30.6490 7.5270 C.2 38 THR38 0.2365 + 592 O 8.2360 31.2270 8.6290 O.2 38 THR38 -0.2737 + 593 CB 5.7720 31.3280 6.7660 C.3 38 THR38 0.0792 + 594 OG1 5.4620 29.9460 6.7100 O.3 38 THR38 -0.3897 + 595 CG2 5.0150 32.2860 5.8730 C.3 38 THR38 -0.0367 + 596 H 7.0180 30.3380 4.6530 H 38 THR38 0.1496 + 597 HA 7.3350 32.4790 6.5550 H 38 THR38 0.0621 + 598 HB 5.5550 31.8910 7.6740 H 38 THR38 0.0614 + 599 HG1 4.5270 29.8200 6.8850 H 38 THR38 0.2099 + 600 HG21 3.9500 32.2270 6.0960 H 38 THR38 0.0255 + 601 HG22 5.3670 33.3030 6.0490 H 38 THR38 0.0255 + 602 HG23 5.1820 32.0200 4.8290 H 38 THR38 0.0255 + 603 N 8.6800 29.5290 7.1330 N.am 39 THR39 -0.3003 + 604 CA 9.4440 28.7390 8.1370 C.3 39 THR39 0.1252 + 605 C 10.9140 29.1000 8.1530 C.2 39 THR39 0.2365 + 606 O 11.5670 29.1330 9.2170 O.2 39 THR39 -0.2737 + 607 CB 9.1990 27.2070 7.8660 C.3 39 THR39 0.0792 + 608 OG1 7.8020 26.8240 7.8660 O.3 39 THR39 -0.3897 + 609 CG2 9.9490 26.2940 8.8690 C.3 39 THR39 -0.0367 + 610 H 8.5530 29.2240 6.1790 H 39 THR39 0.1496 + 611 HA 8.9820 28.8530 9.1180 H 39 THR39 0.0621 + 612 HB 9.6630 26.9260 6.9210 H 39 THR39 0.0614 + 613 HG1 7.7280 25.8820 7.6960 H 39 THR39 0.2099 + 614 HG21 9.7430 25.2500 8.6340 H 39 THR39 0.0255 + 615 HG22 11.0210 26.4780 8.7970 H 39 THR39 0.0255 + 616 HG23 9.6110 26.5110 9.8820 H 39 THR39 0.0255 + 617 N 11.4830 29.3000 6.9780 N.am 40 THR40 -0.3003 + 618 CA 12.9240 29.5310 6.8460 C.3 40 THR40 0.1252 + 619 C 13.4480 30.6890 7.6420 C.2 40 THR40 0.2365 + 620 O 13.0670 31.8450 7.6680 O.2 40 THR40 -0.2737 + 621 CB 13.3210 29.6610 5.3160 C.3 40 THR40 0.0792 + 622 OG1 12.9430 28.4270 4.6780 O.3 40 THR40 -0.3897 + 623 CG2 14.8020 29.9460 5.1400 C.3 40 THR40 -0.0367 + 624 H 10.9220 29.2960 6.1380 H 40 THR40 0.1496 + 625 HA 13.4620 28.6110 7.0730 H 40 THR40 0.0621 + 626 HB 12.8200 30.5270 4.8820 H 40 THR40 0.0614 + 627 HG1 13.1680 28.4660 3.7460 H 40 THR40 0.2099 + 628 HG21 15.0330 30.0280 4.0780 H 40 THR40 0.0255 + 629 HG22 15.0540 30.8810 5.6390 H 40 THR40 0.0255 + 630 HG23 15.3830 29.1340 5.5760 H 40 THR40 0.0255 + 631 N 14.4810 30.3070 8.4170 N.am 41 SER41 -0.3005 + 632 CA 15.2380 31.2250 9.2820 C.3 41 SER41 0.1226 + 633 C 16.6880 30.6890 9.2460 C.2 41 SER41 0.2363 + 634 O 16.8620 29.4280 9.3560 O.2 41 SER41 -0.2737 + 635 CB 14.7230 31.2510 10.7120 C.3 41 SER41 0.0711 + 636 OG 15.4710 32.1990 11.4430 O.3 41 SER41 -0.3927 + 637 H 14.7760 29.3410 8.4260 H 41 SER41 0.1496 + 638 HA 15.1720 32.2380 8.8840 H 41 SER41 0.0618 + 639 HB2 13.6690 31.5290 10.7140 H 41 SER41 0.0580 + 640 HB3 14.8390 30.2630 11.1580 H 41 SER41 0.0580 + 641 HG 15.1560 32.2260 12.3490 H 41 SER41 0.2095 + 642 N 17.6240 31.6060 9.0190 N.am 42 SER42 -0.3005 + 643 CA 19.0330 31.0800 8.9640 C.3 42 SER42 0.1226 + 644 C 19.8820 31.6600 10.0930 C.2 42 SER42 0.2362 + 645 O 21.1260 31.6320 10.1410 O.2 42 SER42 -0.2737 + 646 CB 19.6080 31.2420 7.5680 C.3 42 SER42 0.0711 + 647 OG 20.1260 32.5540 7.4490 O.3 42 SER42 -0.3927 + 648 H 17.3640 32.5740 8.8980 H 42 SER42 0.1496 + 649 HA 19.0130 29.9930 8.8910 H 42 SER42 0.0618 + 650 HB2 20.4030 30.5120 7.4150 H 42 SER42 0.0580 + 651 HB3 18.8220 31.0830 6.8300 H 42 SER42 0.0580 + 652 HG 20.4940 32.6750 6.5710 H 42 SER42 0.2095 + 653 N 19.1640 32.2070 11.0580 N.am 43 VAL43 -0.3022 + 654 CA 19.6690 32.8100 12.3020 C.3 43 VAL43 0.1017 + 655 C 19.5030 31.6250 13.2590 C.2 43 VAL43 0.2342 + 656 O 18.3990 31.0190 13.2830 O.2 43 VAL43 -0.2738 + 657 CB 18.8830 34.0730 12.6490 C.3 43 VAL43 -0.0197 + 658 CG1 19.4610 35.0520 13.6510 C.3 43 VAL43 -0.0605 + 659 CG2 18.5830 34.8410 11.3600 C.3 43 VAL43 -0.0605 + 660 H 18.1570 32.2400 10.9820 H 43 VAL43 0.1495 + 661 HA 20.6840 33.1740 12.1440 H 43 VAL43 0.0597 + 662 HB 17.8870 33.7980 12.9960 H 43 VAL43 0.0318 + 663 HG11 18.7750 35.8890 13.7790 H 43 VAL43 0.0233 + 664 HG12 19.6040 34.5510 14.6080 H 43 VAL43 0.0233 + 665 HG13 20.4200 35.4210 13.2870 H 43 VAL43 0.0233 + 666 HG21 18.0220 35.7450 11.5970 H 43 VAL43 0.0233 + 667 HG22 19.5190 35.1130 10.8720 H 43 VAL43 0.0233 + 668 HG23 17.9940 34.2130 10.6910 H 43 VAL43 0.0233 + 669 N 20.6090 31.2950 13.9110 N.am 44 GLU44 -0.3025 + 670 CA 20.4740 30.1580 14.8620 C.3 44 GLU44 0.0997 + 671 C 19.7800 30.8860 16.0260 C.2 44 GLU44 0.2338 + 672 O 19.9670 32.1180 16.1270 O.2 44 GLU44 -0.2738 + 673 CB 21.7180 29.4550 15.3540 C.3 44 GLU44 -0.0209 + 674 CG 21.5140 28.0170 15.8860 C.3 44 GLU44 -0.0111 + 675 CD 20.3490 27.3030 15.2500 C.2 44 GLU44 0.0418 + 676 OE1 19.7750 27.7440 14.2700 O.co2 44 GLU44 -0.5498 + 677 OE2 20.0170 26.2520 15.8450 O.co2 44 GLU44 -0.5498 + 678 H 21.4640 31.8060 13.7450 H 44 GLU44 0.1495 + 679 HA 19.8680 29.3740 14.4080 H 44 GLU44 0.0595 + 680 HB2 22.4390 29.3780 14.5400 H 44 GLU44 0.0291 + 681 HB3 22.1570 30.0230 16.1740 H 44 GLU44 0.0291 + 682 HG2 22.4080 27.4250 15.6880 H 44 GLU44 0.0325 + 683 HG3 21.3310 28.0490 16.9600 H 44 GLU44 0.0325 + 684 N 19.0270 30.1090 16.7490 N.am 45 GLY45 -0.3052 + 685 CA 18.2850 30.5700 17.9080 C.3 45 GLY45 0.0882 + 686 C 16.9250 31.2280 17.7300 C.2 45 GLY45 0.2308 + 687 O 16.2210 31.3340 18.7690 O.2 45 GLY45 -0.2741 + 688 H 18.9370 29.1310 16.5130 H 45 GLY45 0.1492 + 689 HA2 18.0840 29.7280 18.5700 H 45 GLY45 0.0558 + 690 HA3 18.8710 31.3190 18.4410 H 45 GLY45 0.0558 + 691 N 16.6190 31.6700 16.5090 N.am 46 LYS46 -0.3027 + 692 CA 15.2960 32.3240 16.3370 C.3 46 LYS46 0.0994 + 693 C 14.3740 31.4740 15.4730 C.2 46 LYS46 0.2339 + 694 O 14.6900 30.4590 14.8440 O.2 46 LYS46 -0.2738 + 695 CB 15.4920 33.7270 15.8410 C.3 46 LYS46 -0.0258 + 696 CG 16.2980 34.6700 16.7360 C.3 46 LYS46 -0.0461 + 697 CD 16.7070 35.9320 16.0130 C.3 46 LYS46 -0.0126 + 698 CE 17.3290 36.9640 16.9340 C.3 46 LYS46 -0.0354 + 699 NZ 16.2080 37.6560 17.6550 N.4 46 LYS46 0.2185 + 700 H 17.2760 31.5530 15.7500 H 46 LYS46 0.1495 + 701 HA 14.8870 32.5810 17.3140 H 46 LYS46 0.0594 + 702 HB2 16.0190 33.7050 14.8870 H 46 LYS46 0.0288 + 703 HB3 14.5210 34.2050 15.7090 H 46 LYS46 0.0288 + 704 HG2 15.6970 34.9550 17.6000 H 46 LYS46 0.0268 + 705 HG3 17.2030 34.1660 17.0740 H 46 LYS46 0.0268 + 706 HD2 17.4400 35.6890 15.2440 H 46 LYS46 0.0317 + 707 HD3 15.8310 36.3860 15.5490 H 46 LYS46 0.0317 + 708 HE2 17.9900 36.4670 17.6440 H 46 LYS46 0.0813 + 709 HE3 17.9020 37.6790 16.3440 H 46 LYS46 0.0813 + 710 HZ1 16.5880 38.3530 18.2800 H 46 LYS46 0.1994 + 711 HZ2 15.6000 38.1020 16.9830 H 46 LYS46 0.1994 + 712 HZ3 15.6810 36.9790 18.1880 H 46 LYS46 0.1994 + 713 N 13.1150 31.8810 15.4990 N.am 47 GLN47 -0.3025 + 714 CA 12.0320 31.2420 14.7110 C.3 47 GLN47 0.0999 + 715 C 11.2750 32.4290 14.1560 C.2 47 GLN47 0.2340 + 716 O 11.3950 33.5540 14.6590 O.2 47 GLN47 -0.2738 + 717 CB 11.0970 30.3320 15.5070 C.3 47 GLN47 -0.0177 + 718 CG 11.5280 28.9770 15.9290 C.3 47 GLN47 0.0259 + 719 CD 10.5150 27.9950 16.4410 C.2 47 GLN47 0.2106 + 720 OE1 9.3900 28.2900 16.7610 O.2 47 GLN47 -0.2760 + 721 NE2 10.8070 26.6730 16.4760 N.am 47 GLN47 -0.3293 + 722 H 12.8500 32.6660 16.0770 H 47 GLN47 0.1495 + 723 HA 12.4690 30.6140 13.9350 H 47 GLN47 0.0595 + 724 HB2 10.8300 30.8170 16.4460 H 47 GLN47 0.0292 + 725 HB3 10.1940 30.1420 14.9270 H 47 GLN47 0.0292 + 726 HG2 11.9910 28.4630 15.0860 H 47 GLN47 0.0359 + 727 HG3 12.2480 29.0610 16.7430 H 47 GLN47 0.0359 + 728 HE22 10.1240 26.0140 16.8210 H 47 GLN47 0.1449 + 729 HE21 11.7080 26.3460 16.1570 H 47 GLN47 0.1449 + 730 N 10.4940 32.2020 13.0750 N.am 48 ASN48 -0.3020 + 731 CA 9.7260 33.3290 12.5750 C.3 48 ASN48 0.1076 + 732 C 8.4390 33.3940 13.4140 C.2 48 ASN48 0.2344 + 733 O 7.9910 32.3710 13.9230 O.2 48 ASN48 -0.2737 + 734 CB 9.3770 33.0400 11.0780 C.3 48 ASN48 0.0506 + 735 CG 10.6220 33.2730 10.2310 C.2 48 ASN48 0.2127 + 736 OD1 11.5840 33.9600 10.6390 O.2 48 ASN48 -0.2760 + 737 ND2 10.6590 32.6890 9.0360 N.am 48 ASN48 -0.3293 + 738 H 10.4660 31.2830 12.6560 H 48 ASN48 0.1495 + 739 HA 10.2950 34.2480 12.7160 H 48 ASN48 0.0599 + 740 HB2 9.0480 32.0060 10.9740 H 48 ASN48 0.0381 + 741 HB3 8.5800 33.7090 10.7550 H 48 ASN48 0.0381 + 742 HD22 11.4630 32.8140 8.4380 H 48 ASN48 0.1449 + 743 HD21 9.8830 32.1210 8.7270 H 48 ASN48 0.1449 + 744 N 7.8200 34.5400 13.4380 N.am 49 LEU49 -0.3025 + 745 CA 6.5250 34.6400 14.1330 C.3 49 LEU49 0.0996 + 746 C 5.4450 34.7400 12.9930 C.2 49 LEU49 0.2340 + 747 O 5.6600 35.5530 12.0740 O.2 49 LEU49 -0.2738 + 748 CB 6.5850 35.8880 14.9970 C.3 49 LEU49 -0.0236 + 749 CG 5.2470 36.4050 15.5290 C.3 49 LEU49 -0.0446 + 750 CD1 4.7620 35.3580 16.5160 C.3 49 LEU49 -0.0626 + 751 CD2 5.4450 37.7740 16.1930 C.3 49 LEU49 -0.0626 + 752 H 8.2290 35.3440 12.9840 H 49 LEU49 0.1495 + 753 HA 6.3750 33.7550 14.7520 H 49 LEU49 0.0594 + 754 HB2 7.2030 35.6940 15.8740 H 49 LEU49 0.0290 + 755 HB3 7.0170 36.7080 14.4230 H 49 LEU49 0.0290 + 756 HG 4.5530 36.5410 14.6990 H 49 LEU49 0.0296 + 757 HD11 3.8050 35.6690 16.9350 H 49 LEU49 0.0232 + 758 HD12 4.6410 34.4030 16.0040 H 49 LEU49 0.0232 + 759 HD13 5.4910 35.2490 17.3190 H 49 LEU49 0.0232 + 760 HD21 4.4890 38.1370 16.5700 H 49 LEU49 0.0232 + 761 HD22 6.1490 37.6790 17.0200 H 49 LEU49 0.0232 + 762 HD23 5.8380 38.4800 15.4610 H 49 LEU49 0.0232 + 763 N 4.4130 33.9230 13.0990 N.am 50 VAL50 -0.3022 + 764 CA 3.2950 34.0170 12.1000 C.3 50 VAL50 0.1017 + 765 C 2.0760 34.5960 12.8770 C.2 50 VAL50 0.2342 + 766 O 1.7140 34.0890 13.9480 O.2 50 VAL50 -0.2738 + 767 CB 2.9670 32.7260 11.3640 C.3 50 VAL50 -0.0197 + 768 CG1 4.2090 32.4020 10.4910 C.3 50 VAL50 -0.0605 + 769 CG2 2.6340 31.5120 12.2040 C.3 50 VAL50 -0.0605 + 770 H 4.3810 33.2440 13.8460 H 50 VAL50 0.1495 + 771 HA 3.6260 34.5940 11.2370 H 50 VAL50 0.0597 + 772 HB 2.0640 32.8650 10.7700 H 50 VAL50 0.0318 + 773 HG11 4.0330 31.4810 9.9360 H 50 VAL50 0.0233 + 774 HG12 4.3850 33.2190 9.7920 H 50 VAL50 0.0233 + 775 HG13 5.0820 32.2780 11.1320 H 50 VAL50 0.0233 + 776 HG21 2.4220 30.6650 11.5510 H 50 VAL50 0.0233 + 777 HG22 3.4810 31.2710 12.8470 H 50 VAL50 0.0233 + 778 HG23 1.7600 31.7240 12.8190 H 50 VAL50 0.0233 + 779 N 1.5120 35.6000 12.3110 N.am 51 ILE51 -0.3022 + 780 CA 0.3700 36.3390 12.8280 C.3 51 ILE51 0.1020 + 781 C -0.8270 36.0360 11.9450 C.2 51 ILE51 0.2342 + 782 O -0.6640 36.2320 10.7180 O.2 51 ILE51 -0.2738 + 783 CB 0.6530 37.8940 12.9420 C.3 51 ILE51 -0.0171 + 784 CG1 1.7820 38.0870 13.9840 C.3 51 ILE51 -0.0512 + 785 CG2 -0.6850 38.6700 13.2230 C.3 51 ILE51 -0.0603 + 786 CD1 2.3160 39.5440 13.8670 C.3 51 ILE51 -0.0650 + 787 H 1.8590 35.9420 11.4260 H 51 ILE51 0.1495 + 788 HA 0.2190 36.0870 13.8780 H 51 ILE51 0.0597 + 789 HB 0.8350 38.3040 11.9490 H 51 ILE51 0.0321 + 790 HG12 1.3870 37.9150 14.9850 H 51 ILE51 0.0266 + 791 HG13 2.5860 37.3790 13.7850 H 51 ILE51 0.0266 + 792 HG21 -0.4770 39.7370 13.2990 H 51 ILE51 0.0233 + 793 HG22 -1.3860 38.4940 12.4070 H 51 ILE51 0.0233 + 794 HG23 -1.1210 38.3170 14.1580 H 51 ILE51 0.0233 + 795 HD11 3.1130 39.6990 14.5940 H 51 ILE51 0.0230 + 796 HD12 2.7050 39.7100 12.8620 H 51 ILE51 0.0230 + 797 HD13 1.5050 40.2460 14.0630 H 51 ILE51 0.0230 + 798 N -1.9240 35.6520 12.6170 N.am 52 MET52 -0.3024 + 799 CA -3.1310 35.4150 11.7930 C.3 52 MET52 0.1001 + 800 C -4.4130 35.7580 12.5700 C.2 52 MET52 0.2338 + 801 O -4.3460 35.5330 13.7750 O.2 52 MET52 -0.2738 + 802 CB -3.2400 33.9860 11.4410 C.3 52 MET52 -0.0169 + 803 CG -3.3130 33.0380 12.5430 C.3 52 MET52 -0.0044 + 804 SD -2.8930 31.4970 11.6310 S.3 52 MET52 -0.1641 + 805 CE -1.2430 31.2040 12.1600 C.3 52 MET52 -0.0181 + 806 H -1.8890 35.5430 13.6200 H 52 MET52 0.1495 + 807 HA -3.1130 36.0720 10.9240 H 52 MET52 0.0595 + 808 HB2 -4.1450 33.8240 10.8550 H 52 MET52 0.0296 + 809 HB3 -2.3700 33.6880 10.8560 H 52 MET52 0.0296 + 810 HG2 -2.5910 33.3170 13.3110 H 52 MET52 0.0377 + 811 HG3 -4.3170 33.0500 12.9670 H 52 MET52 0.0377 + 812 HE1 -0.8640 30.3000 11.6840 H 52 MET52 0.0340 + 813 HE2 -0.6160 32.0510 11.8820 H 52 MET52 0.0340 + 814 HE3 -1.2250 31.0790 13.2430 H 52 MET52 0.0340 + 815 N -5.4020 36.1820 11.8220 N.am 53 GLY53 -0.3052 + 816 CA -6.7050 36.5030 12.4600 C.3 53 GLY53 0.0882 + 817 C -7.3700 35.1660 12.7590 C.2 53 GLY53 0.2308 + 818 O -6.9620 34.0570 12.4000 O.2 53 GLY53 -0.2741 + 819 H -5.2730 36.2870 10.8260 H 53 GLY53 0.1492 + 820 HA2 -6.5320 37.0690 13.3750 H 53 GLY53 0.0558 + 821 HA3 -7.3090 37.0970 11.7750 H 53 GLY53 0.0558 + 822 N -8.5020 35.3040 13.4270 N.am 54 LYS54 -0.3027 + 823 CA -9.2890 34.1150 13.8570 C.3 54 LYS54 0.0994 + 824 C -9.7840 33.2650 12.6990 C.2 54 LYS54 0.2339 + 825 O -9.6210 32.0300 12.8060 O.2 54 LYS54 -0.2738 + 826 CB -10.4720 34.6100 14.7050 C.3 54 LYS54 -0.0258 + 827 CG -11.3120 33.5150 15.3360 C.3 54 LYS54 -0.0461 + 828 CD -12.6980 34.1490 15.5860 C.3 54 LYS54 -0.0126 + 829 CE -13.5650 34.1050 14.3440 C.3 54 LYS54 -0.0354 + 830 NZ -13.9290 32.6970 13.9280 N.4 54 LYS54 0.2185 + 831 H -8.8460 36.2260 13.6530 H 54 LYS54 0.1495 + 832 HA -8.6860 33.5030 14.5280 H 54 LYS54 0.0594 + 833 HB2 -10.1000 35.2280 15.5220 H 54 LYS54 0.0288 + 834 HB3 -11.1450 35.1990 14.0820 H 54 LYS54 0.0288 + 835 HG2 -11.3790 32.6690 14.6520 H 54 LYS54 0.0268 + 836 HG3 -10.8480 33.1920 16.2680 H 54 LYS54 0.0268 + 837 HD2 -13.2090 33.6050 16.3810 H 54 LYS54 0.0317 + 838 HD3 -12.5740 35.1910 15.8810 H 54 LYS54 0.0317 + 839 HE2 -14.4930 34.6460 14.5290 H 54 LYS54 0.0813 + 840 HE3 -13.0340 34.5690 13.5130 H 54 LYS54 0.0813 + 841 HZ1 -14.5050 32.7290 13.0990 H 54 LYS54 0.1994 + 842 HZ2 -13.0870 32.1750 13.7330 H 54 LYS54 0.1994 + 843 HZ3 -14.4390 32.2460 14.6740 H 54 LYS54 0.1994 + 844 N -10.3300 33.9190 11.6460 N.am 55 LYS55 -0.3025 + 845 CA -10.8450 33.1990 10.4860 C.3 55 LYS55 0.0994 + 846 C -9.7320 32.4080 9.8350 C.2 55 LYS55 0.2340 + 847 O -9.9430 31.2300 9.5620 O.2 55 LYS55 -0.2738 + 848 CB -11.6230 34.1030 9.5240 C.3 55 LYS55 -0.0258 + 849 CG -12.9580 34.4260 10.1970 C.3 55 LYS55 -0.0461 + 850 CD -13.9890 34.9700 9.2010 C.3 55 LYS55 -0.0126 + 851 CE -13.3790 36.1110 8.4150 C.3 55 LYS55 -0.0354 + 852 NZ -14.5170 37.0080 7.9800 N.4 55 LYS55 0.2185 + 853 H -10.3870 34.9270 11.6520 H 55 LYS55 0.1495 + 854 HA -11.7330 32.6360 10.7720 H 55 LYS55 0.0594 + 855 HB2 -11.0540 35.0140 9.3400 H 55 LYS55 0.0288 + 856 HB3 -11.7830 33.5790 8.5820 H 55 LYS55 0.0288 + 857 HG2 -13.3660 33.5220 10.6480 H 55 LYS55 0.0268 + 858 HG3 -12.8030 35.1790 10.9700 H 55 LYS55 0.0268 + 859 HD2 -14.2870 34.1760 8.5160 H 55 LYS55 0.0317 + 860 HD3 -14.8640 35.3290 9.7430 H 55 LYS55 0.0317 + 861 HE2 -12.6800 36.6570 9.0490 H 55 LYS55 0.0813 + 862 HE3 -12.8500 35.7140 7.5490 H 55 LYS55 0.0813 + 863 HZ1 -14.1500 37.7850 7.4500 H 55 LYS55 0.1994 + 864 HZ2 -15.1600 36.4820 7.4050 H 55 LYS55 0.1994 + 865 HZ3 -15.0020 37.3560 8.7950 H 55 LYS55 0.1994 + 866 N -8.5570 33.0360 9.6970 N.am 56 THR56 -0.3003 + 867 CA -7.4350 32.2840 9.0690 C.3 56 THR56 0.1252 + 868 C -7.0230 31.0610 9.8870 C.2 56 THR56 0.2365 + 869 O -6.8110 29.9570 9.2940 O.2 56 THR56 -0.2737 + 870 CB -6.2480 33.2740 8.7430 C.3 56 THR56 0.0792 + 871 OG1 -6.8410 34.3580 7.9910 O.3 56 THR56 -0.3897 + 872 CG2 -5.0980 32.5420 8.0280 C.3 56 THR56 -0.0367 + 873 H -8.4540 33.9890 10.0140 H 56 THR56 0.1496 + 874 HA -7.6800 32.0660 8.0290 H 56 THR56 0.0621 + 875 HB -5.7480 33.5600 9.6680 H 56 THR56 0.0614 + 876 HG1 -6.1630 34.9980 7.7620 H 56 THR56 0.2099 + 877 HG21 -4.2940 33.2470 7.8150 H 56 THR56 0.0255 + 878 HG22 -4.7210 31.7440 8.6680 H 56 THR56 0.0255 + 879 HG23 -5.4630 32.1160 7.0940 H 56 THR56 0.0255 + 880 N -6.8550 31.3050 11.1740 N.am 57 TRP57 -0.3021 + 881 CA -6.4600 30.1860 12.0600 C.3 57 TRP57 0.1034 + 882 C -7.3490 28.9530 11.8680 C.2 57 TRP57 0.2343 + 883 O -6.9350 27.8090 11.7060 O.2 57 TRP57 -0.2738 + 884 CB -6.4860 30.6750 13.5010 C.3 57 TRP57 0.0013 + 885 CG -6.2660 29.7030 14.6010 C.ar 57 TRP57 -0.0201 + 886 CD1 -7.2290 29.1750 15.4370 C.ar 57 TRP57 0.0060 + 887 CD2 -5.0060 29.1080 14.9910 C.ar 57 TRP57 0.0029 + 888 NE1 -6.6120 28.2560 16.2720 N.ar 57 TRP57 -0.3604 + 889 CE2 -5.2780 28.2220 16.0540 C.ar 57 TRP57 0.0467 + 890 CE3 -3.6930 29.2340 14.5500 C.ar 57 TRP57 -0.0523 + 891 CZ2 -4.2940 27.4750 16.6880 C.ar 57 TRP57 -0.0378 + 892 CZ3 -2.6850 28.4850 15.1770 C.ar 57 TRP57 -0.0611 + 893 CH2 -2.9840 27.6170 16.2100 C.ar 57 TRP57 -0.0598 + 894 H -6.9960 32.2380 11.5340 H 57 TRP57 0.1495 + 895 HA -5.4110 29.9420 11.8920 H 57 TRP57 0.0598 + 896 HB2 -5.7090 31.4260 13.6440 H 57 TRP57 0.0337 + 897 HB3 -7.4600 31.1140 13.7190 H 57 TRP57 0.0337 + 898 HD1 -8.2540 29.5040 15.3550 H 57 TRP57 0.0810 + 899 HE1 -7.1620 27.7220 16.9300 H 57 TRP57 0.1653 + 900 HE3 -3.4590 29.9020 13.7340 H 57 TRP57 0.0624 + 901 HZ2 -4.5550 26.8230 17.5090 H 57 TRP57 0.0638 + 902 HZ3 -1.6590 28.5830 14.8540 H 57 TRP57 0.0618 + 903 HH2 -2.1830 27.0410 16.6500 H 57 TRP57 0.0618 + 904 N -8.6550 29.1580 12.0070 N.am 58 PHE58 -0.3022 + 905 CA -9.6410 28.0900 11.9040 C.3 58 PHE58 0.1034 + 906 C -9.7580 27.5570 10.4960 C.2 58 PHE58 0.2343 + 907 O -10.2510 26.4020 10.3460 O.2 58 PHE58 -0.2738 + 908 CB -10.9710 28.4260 12.5910 C.3 58 PHE58 -0.0007 + 909 CG -10.9630 28.6520 14.0760 C.ar 58 PHE58 -0.0451 + 910 CD1 -11.4220 29.8690 14.5660 C.ar 58 PHE58 -0.0585 + 911 CD2 -10.5570 27.6010 14.9090 C.ar 58 PHE58 -0.0585 + 912 CE1 -11.4260 30.1020 15.9510 C.ar 58 PHE58 -0.0615 + 913 CE2 -10.5700 27.8070 16.3030 C.ar 58 PHE58 -0.0615 + 914 CZ -11.0030 29.0640 16.7780 C.ar 58 PHE58 -0.0617 + 915 H -9.0030 30.0880 12.1930 H 58 PHE58 0.1495 + 916 HA -9.4830 27.3700 12.7070 H 58 PHE58 0.0598 + 917 HB2 -11.3770 29.3450 12.1680 H 58 PHE58 0.0336 + 918 HB3 -11.6780 27.6110 12.4340 H 58 PHE58 0.0336 + 919 HD1 -11.7730 30.6280 13.8830 H 58 PHE58 0.0620 + 920 HD2 -10.2440 26.6610 14.4790 H 58 PHE58 0.0620 + 921 HE1 -11.7490 31.0580 16.3370 H 58 PHE58 0.0618 + 922 HE2 -10.2550 27.0170 16.9690 H 58 PHE58 0.0618 + 923 HZ -10.9940 29.1970 17.8500 H 58 PHE58 0.0618 + 924 N -9.3340 28.2560 9.4730 N.am 59 SER59 -0.3006 + 925 CA -9.3420 27.7380 8.0940 C.3 59 SER59 0.1226 + 926 C -8.2330 26.7030 7.8920 C.2 59 SER59 0.2362 + 927 O -8.2670 25.8930 6.9440 O.2 59 SER59 -0.2737 + 928 CB -8.8950 28.8690 7.0960 C.3 59 SER59 0.0711 + 929 OG -10.1590 29.5470 7.0070 O.3 59 SER59 -0.3927 + 930 H -8.9820 29.1920 9.6120 H 59 SER59 0.1496 + 931 HA -10.2350 27.1330 7.9380 H 59 SER59 0.0618 + 932 HB2 -8.0880 29.4500 7.5430 H 59 SER59 0.0580 + 933 HB3 -8.5460 28.4180 6.1670 H 59 SER59 0.0580 + 934 HG -10.0780 30.2990 6.4160 H 59 SER59 0.2095 + 935 N -7.2200 26.7810 8.7240 N.am 60 ILE60 -0.3021 + 936 CA -6.1080 25.8240 8.6660 C.3 60 ILE60 0.1022 + 937 C -6.6260 24.5110 9.2990 C.2 60 ILE60 0.2368 + 938 O -7.0670 24.5280 10.4610 O.2 60 ILE60 -0.2735 + 939 CB -4.7780 26.2870 9.3400 C.3 60 ILE60 -0.0171 + 940 CG1 -4.2700 27.6200 8.7690 C.3 60 ILE60 -0.0512 + 941 CG2 -3.6790 25.1600 9.1720 C.3 60 ILE60 -0.0603 + 942 CD1 -3.3230 28.5610 9.5420 C.3 60 ILE60 -0.0650 + 943 H -7.1950 27.5100 9.4220 H 60 ILE60 0.1495 + 944 HA -5.7690 25.7220 7.6350 H 60 ILE60 0.0597 + 945 HB -4.9240 26.3660 10.4170 H 60 ILE60 0.0321 + 946 HG12 -3.7130 27.4340 7.8510 H 60 ILE60 0.0266 + 947 HG13 -5.1180 28.2700 8.5540 H 60 ILE60 0.0266 + 948 HG21 -2.7510 25.4840 9.6430 H 60 ILE60 0.0233 + 949 HG22 -4.0250 24.2410 9.6460 H 60 ILE60 0.0233 + 950 HG23 -3.5040 24.9780 8.1120 H 60 ILE60 0.0233 + 951 HD11 -3.1050 29.4380 8.9330 H 60 ILE60 0.0230 + 952 HD12 -3.7990 28.8730 10.4710 H 60 ILE60 0.0230 + 953 HD13 -2.3940 28.0370 9.7690 H 60 ILE60 0.0230 + 954 N -6.5130 23.3800 8.6260 N.am 61 PRO61 -0.2884 + 955 CA -6.9170 22.0840 9.1680 C.3 61 PRO61 0.1023 + 956 C -6.1640 21.8080 10.4550 C.2 61 PRO61 0.2342 + 957 O -4.9380 22.0230 10.5910 O.2 61 PRO61 -0.2738 + 958 CB -6.5850 21.0440 8.0990 C.3 61 PRO61 -0.0243 + 959 CG -6.3720 21.8400 6.8300 C.3 61 PRO61 -0.0350 + 960 CD -5.9820 23.2520 7.2490 C.3 61 PRO61 0.0156 + 961 HA -7.9890 22.0900 9.3630 H 61 PRO61 0.0597 + 962 HB2 -5.6860 20.5000 8.3880 H 61 PRO61 0.0288 + 963 HB3 -7.4160 20.3450 8.0000 H 61 PRO61 0.0288 + 964 HG2 -5.5780 21.3800 6.2410 H 61 PRO61 0.0281 + 965 HG3 -7.2940 21.8520 6.2490 H 61 PRO61 0.0281 + 966 HD3 -6.4380 24.0090 6.6110 H 61 PRO61 0.0465 + 967 HD2 -4.9010 23.3920 7.2610 H 61 PRO61 0.0465 + 968 N -6.9570 21.2740 11.4050 N.am 62 GLU62 -0.3025 + 969 CA -6.4140 20.9360 12.7350 C.3 62 GLU62 0.0997 + 970 C -5.1530 20.1170 12.6980 C.2 62 GLU62 0.2340 + 971 O -4.2360 20.3950 13.5300 O.2 62 GLU62 -0.2738 + 972 CB -7.5270 20.3560 13.6450 C.3 62 GLU62 -0.0209 + 973 CG -7.4590 20.9020 15.0540 C.3 62 GLU62 -0.0111 + 974 CD -8.5890 20.7540 16.0290 C.2 62 GLU62 0.0418 + 975 OE1 -9.7220 21.1650 15.8570 O.co2 62 GLU62 -0.5498 + 976 OE2 -8.1720 20.2000 17.0890 O.co2 62 GLU62 -0.5498 + 977 H -7.9330 21.1020 11.2100 H 62 GLU62 0.1495 + 978 HA -6.3610 21.8370 13.3460 H 62 GLU62 0.0595 + 979 HB2 -8.5030 20.6090 13.2320 H 62 GLU62 0.0291 + 980 HB3 -7.4260 19.2720 13.6980 H 62 GLU62 0.0291 + 981 HG2 -6.6250 20.4410 15.5830 H 62 GLU62 0.0325 + 982 HG3 -7.3140 21.9820 15.0190 H 62 GLU62 0.0325 + 983 N -4.9910 19.2870 11.7220 N.am 63 LYS63 -0.3025 + 984 CA -3.7580 18.4680 11.5530 C.3 63 LYS63 0.0994 + 985 C -2.5310 19.3160 11.2420 C.2 63 LYS63 0.2340 + 986 O -1.3630 18.9340 11.4740 O.2 63 LYS63 -0.2738 + 987 CB -3.9570 17.3270 10.5710 C.3 63 LYS63 -0.0258 + 988 CG -4.5340 17.5830 9.2120 C.3 63 LYS63 -0.0461 + 989 CD -3.5290 17.9190 8.1310 C.3 63 LYS63 -0.0126 + 990 CE -4.1430 17.5740 6.7660 C.3 63 LYS63 -0.0354 + 991 NZ -5.6240 17.8580 6.7810 N.4 63 LYS63 0.2185 + 992 H -5.7190 19.1720 11.0310 H 63 LYS63 0.1495 + 993 HA -3.6460 17.7990 12.4060 H 63 LYS63 0.0594 + 994 HB2 -2.9960 16.8580 10.3580 H 63 LYS63 0.0288 + 995 HB3 -4.6330 16.5890 11.0030 H 63 LYS63 0.0288 + 996 HG2 -5.0680 16.6960 8.8700 H 63 LYS63 0.0268 + 997 HG3 -5.2240 18.4250 9.2630 H 63 LYS63 0.0268 + 998 HD2 -3.2920 18.9820 8.1730 H 63 LYS63 0.0317 + 999 HD3 -2.6200 17.3380 8.2860 H 63 LYS63 0.0317 + 1000 HE2 -3.6700 18.1770 5.9910 H 63 LYS63 0.0813 + 1001 HE3 -3.9830 16.5170 6.5510 H 63 LYS63 0.0813 + 1002 HZ1 -6.0200 17.6290 5.8810 H 63 LYS63 0.1994 + 1003 HZ2 -6.0670 17.2990 7.4960 H 63 LYS63 0.1994 + 1004 HZ3 -5.7780 18.8370 6.9770 H 63 LYS63 0.1994 + 1005 N -2.7300 20.5520 10.8180 N.am 64 ASN64 -0.3020 + 1006 CA -1.6300 21.4510 10.4690 C.3 64 ASN64 0.1076 + 1007 C -1.4550 22.6780 11.3430 C.2 64 ASN64 0.2344 + 1008 O -0.7960 23.6420 10.9070 O.2 64 ASN64 -0.2737 + 1009 CB -1.8800 21.9640 9.0650 C.3 64 ASN64 0.0506 + 1010 CG -1.9070 21.2510 7.7780 C.2 64 ASN64 0.2127 + 1011 OD1 -2.8730 20.6470 7.2590 O.2 64 ASN64 -0.2760 + 1012 ND2 -0.7250 21.3950 7.1350 N.am 64 ASN64 -0.3293 + 1013 H -3.6700 20.9090 10.7240 H 64 ASN64 0.1495 + 1014 HA -0.6840 20.9130 10.5390 H 64 ASN64 0.0599 + 1015 HB2 -2.8710 22.4140 9.0130 H 64 ASN64 0.0381 + 1016 HB3 -1.1280 22.7120 8.8120 H 64 ASN64 0.0381 + 1017 HD22 -0.5850 20.9620 6.2330 H 64 ASN64 0.1449 + 1018 HD21 0.0170 21.9350 7.5570 H 64 ASN64 0.1449 + 1019 N -2.0650 22.7100 12.4820 N.am 65 ARG65 -0.3025 + 1020 CA -2.0460 23.7670 13.4690 C.3 65 ARG65 0.0997 + 1021 C -1.5230 23.1980 14.7900 C.2 65 ARG65 0.2365 + 1022 O -2.0450 22.1310 15.1620 O.2 65 ARG65 -0.2735 + 1023 CB -3.4780 24.2000 13.8070 C.3 65 ARG65 -0.0231 + 1024 CG -3.9960 25.3700 13.0420 C.3 65 ARG65 -0.0201 + 1025 CD -5.3090 25.8270 13.6250 C.3 65 ARG65 0.0646 + 1026 NE -6.4370 25.1530 12.9940 N.pl3 65 ARG65 -0.2787 + 1027 CZ -7.3970 24.7060 13.7690 C.cat 65 ARG65 0.3410 + 1028 NH1 -7.1510 24.7740 15.0610 N.pl3 65 ARG65 -0.2919 + 1029 NH2 -8.5470 24.2670 13.2670 N.pl3 65 ARG65 -0.2919 + 1030 H -2.6380 21.9300 12.7700 H 65 ARG65 0.1495 + 1031 HA -1.2980 24.5100 13.1920 H 65 ARG65 0.0594 + 1032 HB2 -4.1640 23.3770 13.6080 H 65 ARG65 0.0289 + 1033 HB3 -3.5360 24.4740 14.8600 H 65 ARG65 0.0289 + 1034 HG2 -3.2770 26.1870 13.0950 H 65 ARG65 0.0296 + 1035 HG3 -4.1460 25.0860 12.0000 H 65 ARG65 0.0296 + 1036 HD2 -5.3290 25.6070 14.6920 H 65 ARG65 0.0655 + 1037 HD3 -5.4200 26.9010 13.4730 H 65 ARG65 0.0655 + 1038 HE -6.4950 25.0250 11.9940 H 65 ARG65 0.2578 + 1039 HH12 -7.8400 24.4500 15.7240 H 65 ARG65 0.2545 + 1040 HH11 -6.2730 25.1500 15.3890 H 65 ARG65 0.2545 + 1041 HH22 -9.2710 23.9280 13.8840 H 65 ARG65 0.2545 + 1042 HH21 -8.6970 24.2730 12.2680 H 65 ARG65 0.2545 + 1043 N -0.6200 23.8550 15.4510 N.am 66 PRO66 -0.2884 + 1044 CA 0.0140 25.1070 15.0310 C.3 66 PRO66 0.1023 + 1045 C 0.9770 24.7350 13.9000 C.2 66 PRO66 0.2342 + 1046 O 1.3700 23.5630 13.6000 O.2 66 PRO66 -0.2738 + 1047 CB 0.6580 25.6080 16.3090 C.3 66 PRO66 -0.0243 + 1048 CG 1.0540 24.3550 17.0470 C.3 66 PRO66 -0.0350 + 1049 CD -0.0290 23.3260 16.6950 C.3 66 PRO66 0.0156 + 1050 HA -0.7530 25.8160 14.7190 H 66 PRO66 0.0597 + 1051 HB2 1.5220 26.2250 16.0630 H 66 PRO66 0.0288 + 1052 HB3 -0.0630 26.2010 16.8720 H 66 PRO66 0.0288 + 1053 HG2 2.0390 24.0310 16.7120 H 66 PRO66 0.0281 + 1054 HG3 1.0830 24.5570 18.1180 H 66 PRO66 0.0281 + 1055 HD3 -0.7990 23.2570 17.4630 H 66 PRO66 0.0465 + 1056 HD2 0.3870 22.3360 16.5080 H 66 PRO66 0.0465 + 1057 N 1.3440 25.8050 13.2120 N.am 67 LEU67 -0.3025 + 1058 CA 2.2370 25.7050 12.0450 C.3 67 LEU67 0.0996 + 1059 C 3.6200 25.3790 12.6510 C.2 67 LEU67 0.2340 + 1060 O 4.1670 26.2130 13.3810 O.2 67 LEU67 -0.2738 + 1061 CB 2.1620 27.0230 11.2710 C.3 67 LEU67 -0.0236 + 1062 CG 0.8340 27.3790 10.5570 C.3 67 LEU67 -0.0446 + 1063 CD1 0.9490 28.7990 10.0000 C.3 67 LEU67 -0.0626 + 1064 CD2 0.6430 26.4270 9.4060 C.3 67 LEU67 -0.0626 + 1065 H 1.0100 26.7190 13.4840 H 67 LEU67 0.1495 + 1066 HA 1.8550 24.9500 11.3580 H 67 LEU67 0.0594 + 1067 HB2 2.3470 27.8550 11.9500 H 67 LEU67 0.0290 + 1068 HB3 2.9140 27.0250 10.4820 H 67 LEU67 0.0290 + 1069 HG 0.0180 27.3650 11.2790 H 67 LEU67 0.0296 + 1070 HD11 0.0220 29.0670 9.4930 H 67 LEU67 0.0232 + 1071 HD12 1.1310 29.4970 10.8170 H 67 LEU67 0.0232 + 1072 HD13 1.7760 28.8460 9.2920 H 67 LEU67 0.0232 + 1073 HD21 -0.2880 26.6620 8.8900 H 67 LEU67 0.0232 + 1074 HD22 1.4770 26.5240 8.7110 H 67 LEU67 0.0232 + 1075 HD23 0.6010 25.4050 9.7820 H 67 LEU67 0.0232 + 1076 N 4.1180 24.1950 12.3490 N.am 68 LYS68 -0.3025 + 1077 CA 5.3930 23.7360 12.9360 C.3 68 LYS68 0.0994 + 1078 C 6.5650 24.6360 12.6510 C.2 68 LYS68 0.2337 + 1079 O 6.6920 25.2280 11.5640 O.2 68 LYS68 -0.2738 + 1080 CB 5.7550 22.3410 12.4080 C.3 68 LYS68 -0.0258 + 1081 CG 4.6590 21.3070 12.5910 C.3 68 LYS68 -0.0461 + 1082 CD 4.9470 20.0490 11.7530 C.3 68 LYS68 -0.0126 + 1083 CE 4.1700 20.0380 10.4370 C.3 68 LYS68 -0.0354 + 1084 NZ 3.9510 18.6440 9.9400 N.4 68 LYS68 0.2185 + 1085 H 3.6260 23.5890 11.7080 H 68 LYS68 0.1495 + 1086 HA 5.2890 23.6610 14.0180 H 68 LYS68 0.0594 + 1087 HB2 5.9660 22.4000 11.3400 H 68 LYS68 0.0288 + 1088 HB3 6.6360 21.9710 12.9320 H 68 LYS68 0.0288 + 1089 HG2 4.5990 21.0220 13.6410 H 68 LYS68 0.0268 + 1090 HG3 3.7050 21.7280 12.2740 H 68 LYS68 0.0268 + 1091 HD2 6.0100 20.0040 11.5170 H 68 LYS68 0.0317 + 1092 HD3 4.6640 19.1620 12.3190 H 68 LYS68 0.0317 + 1093 HE2 3.1970 20.5080 10.5850 H 68 LYS68 0.0813 + 1094 HE3 4.7280 20.5900 9.6800 H 68 LYS68 0.0813 + 1095 HZ1 3.4360 18.6730 9.0710 H 68 LYS68 0.1994 + 1096 HZ2 4.8430 18.1960 9.7870 H 68 LYS68 0.1994 + 1097 HZ3 3.4250 18.1200 10.6250 H 68 LYS68 0.1994 + 1098 N 7.5060 24.6820 13.5900 N.am 69 GLY69 -0.3052 + 1099 CA 8.7430 25.4760 13.4400 C.3 69 GLY69 0.0882 + 1100 C 8.5680 26.9800 13.4190 C.2 69 GLY69 0.2308 + 1101 O 9.4870 27.7250 12.9880 O.2 69 GLY69 -0.2741 + 1102 H 7.3900 24.1610 14.4470 H 69 GLY69 0.1492 + 1103 HA2 9.4160 25.2620 14.2700 H 69 GLY69 0.0558 + 1104 HA3 9.2310 25.2150 12.5010 H 69 GLY69 0.0558 + 1105 N 7.4060 27.4740 13.7510 N.am 70 ARG70 -0.3027 + 1106 CA 7.0710 28.9100 13.7980 C.3 70 ARG70 0.0995 + 1107 C 6.2860 29.2240 15.0950 C.2 70 ARG70 0.2340 + 1108 O 5.5780 28.3560 15.6480 O.2 70 ARG70 -0.2738 + 1109 CB 6.1550 29.2870 12.5990 C.3 70 ARG70 -0.0231 + 1110 CG 6.9300 29.3880 11.3070 C.3 70 ARG70 -0.0201 + 1111 CD 6.0930 29.0010 10.1250 C.3 70 ARG70 0.0646 + 1112 NE 5.8120 27.5550 10.1210 N.pl3 70 ARG70 -0.2787 + 1113 CZ 5.1110 26.9110 9.2020 C.cat 70 ARG70 0.3410 + 1114 NH1 4.5920 27.4670 8.0770 N.pl3 70 ARG70 -0.2919 + 1115 NH2 4.9420 25.5990 9.3430 N.pl3 70 ARG70 -0.2919 + 1116 H 6.6480 26.8560 14.0030 H 70 ARG70 0.1495 + 1117 HA 7.9890 29.4970 13.8160 H 70 ARG70 0.0594 + 1118 HB2 5.3850 28.5250 12.4760 H 70 ARG70 0.0289 + 1119 HB3 5.6840 30.2510 12.7900 H 70 ARG70 0.0289 + 1120 HG2 7.2690 30.4140 11.1650 H 70 ARG70 0.0296 + 1121 HG3 7.7930 28.7230 11.3470 H 70 ARG70 0.0296 + 1122 HD2 5.1450 29.5390 10.1580 H 70 ARG70 0.0655 + 1123 HD3 6.6220 29.2540 9.2060 H 70 ARG70 0.0655 + 1124 HE 6.2050 27.0500 10.9020 H 70 ARG70 0.2578 + 1125 HH12 4.0680 26.8980 7.4280 H 70 ARG70 0.2545 + 1126 HH11 4.7300 28.4500 7.8890 H 70 ARG70 0.2545 + 1127 HH22 4.4110 25.0820 8.6570 H 70 ARG70 0.2545 + 1128 HH21 5.3440 25.1200 10.1360 H 70 ARG70 0.2545 + 1129 N 6.4120 30.4310 15.5860 N.am 71 ILE71 -0.3022 + 1130 CA 5.6610 30.9050 16.7790 C.3 71 ILE71 0.1020 + 1131 C 4.3010 31.3720 16.2050 C.2 71 ILE71 0.2342 + 1132 O 4.2760 32.2520 15.3290 O.2 71 ILE71 -0.2738 + 1133 CB 6.3630 32.0550 17.5500 C.3 71 ILE71 -0.0171 + 1134 CG1 7.7390 31.5180 18.0860 C.3 71 ILE71 -0.0512 + 1135 CG2 5.4840 32.7040 18.6650 C.3 71 ILE71 -0.0603 + 1136 CD1 8.6030 32.7510 18.4590 C.3 71 ILE71 -0.0650 + 1137 H 7.0430 31.0900 15.1520 H 71 ILE71 0.1495 + 1138 HA 5.5620 30.0890 17.4950 H 71 ILE71 0.0597 + 1139 HB 6.4180 32.9390 16.9140 H 71 ILE71 0.0321 + 1140 HG12 7.5690 30.8920 18.9620 H 71 ILE71 0.0266 + 1141 HG13 8.2280 30.9300 17.3090 H 71 ILE71 0.0266 + 1142 HG21 6.0470 33.4980 19.1560 H 71 ILE71 0.0233 + 1143 HG22 4.5810 33.1210 18.2200 H 71 ILE71 0.0233 + 1144 HG23 5.2100 31.9460 19.3990 H 71 ILE71 0.0233 + 1145 HD11 9.5700 32.4170 18.8370 H 71 ILE71 0.0230 + 1146 HD12 8.7530 33.3710 17.5750 H 71 ILE71 0.0230 + 1147 HD13 8.0940 33.3330 19.2280 H 71 ILE71 0.0230 + 1148 N 3.2420 30.7760 16.7420 N.am 72 ASN72 -0.3020 + 1149 CA 1.8810 31.1270 16.2120 C.3 72 ASN72 0.1076 + 1150 C 1.1330 32.1230 17.0910 C.2 72 ASN72 0.2344 + 1151 O 0.9210 31.8420 18.3100 O.2 72 ASN72 -0.2737 + 1152 CB 1.0640 29.8190 16.0940 C.3 72 ASN72 0.0506 + 1153 CG 1.5530 28.8730 15.0010 C.2 72 ASN72 0.2127 + 1154 OD1 0.7490 28.4680 14.1390 O.2 72 ASN72 -0.2760 + 1155 ND2 2.8050 28.4500 15.0800 N.am 72 ASN72 -0.3293 + 1156 H 3.3640 30.1060 17.4870 H 72 ASN72 0.1495 + 1157 HA 1.9770 31.5450 15.2100 H 72 ASN72 0.0599 + 1158 HB2 1.1140 29.2720 17.0360 H 72 ASN72 0.0381 + 1159 HB3 0.0250 30.0580 15.8680 H 72 ASN72 0.0381 + 1160 HD22 3.1710 27.8230 14.3780 H 72 ASN72 0.1449 + 1161 HD21 3.3940 28.7550 15.8420 H 72 ASN72 0.1449 + 1162 N 0.7240 33.2400 16.5570 N.am 73 LEU73 -0.3025 + 1163 CA 0.0170 34.2670 17.3130 C.3 73 LEU73 0.0996 + 1164 C -1.3020 34.5960 16.5850 C.2 73 LEU73 0.2340 + 1165 O -1.3120 34.9310 15.3840 O.2 73 LEU73 -0.2738 + 1166 CB 0.9100 35.4930 17.4900 C.3 73 LEU73 -0.0236 + 1167 CG 0.2740 36.7030 18.2290 C.3 73 LEU73 -0.0446 + 1168 CD1 1.4660 37.5840 18.6670 C.3 73 LEU73 -0.0626 + 1169 CD2 -0.6110 37.6250 17.3960 C.3 73 LEU73 -0.0626 + 1170 H 0.8930 33.4240 15.5780 H 73 LEU73 0.1495 + 1171 HA -0.1390 33.9230 18.3360 H 73 LEU73 0.0594 + 1172 HB2 1.7940 35.2190 18.0660 H 73 LEU73 0.0290 + 1173 HB3 1.2160 35.8650 16.5120 H 73 LEU73 0.0290 + 1174 HG -0.2340 36.3540 19.1280 H 73 LEU73 0.0296 + 1175 HD11 1.0950 38.4610 19.1970 H 73 LEU73 0.0232 + 1176 HD12 2.1190 37.0110 19.3260 H 73 LEU73 0.0232 + 1177 HD13 2.0260 37.9020 17.7880 H 73 LEU73 0.0232 + 1178 HD21 -0.9940 38.4280 18.0250 H 73 LEU73 0.0232 + 1179 HD22 -0.0270 38.0500 16.5800 H 73 LEU73 0.0232 + 1180 HD23 -1.4460 37.0560 16.9870 H 73 LEU73 0.0232 + 1181 N -2.3850 34.4680 17.3820 N.am 74 VAL74 -0.3022 + 1182 CA -3.7310 34.7750 16.7730 C.3 74 VAL74 0.1017 + 1183 C -4.0920 36.1880 17.1900 C.2 74 VAL74 0.2342 + 1184 O -3.9420 36.6000 18.3810 O.2 74 VAL74 -0.2738 + 1185 CB -4.7450 33.6990 17.2330 C.3 74 VAL74 -0.0197 + 1186 CG1 -6.1650 34.0240 16.7310 C.3 74 VAL74 -0.0605 + 1187 CG2 -4.3250 32.3510 16.6790 C.3 74 VAL74 -0.0605 + 1188 H -2.2730 34.1770 18.3430 H 74 VAL74 0.1495 + 1189 HA -3.6830 34.6320 15.6930 H 74 VAL74 0.0597 + 1190 HB -4.7610 33.6560 18.3220 H 74 VAL74 0.0318 + 1191 HG11 -6.8560 33.2520 17.0690 H 74 VAL74 0.0233 + 1192 HG12 -6.4790 34.9900 17.1270 H 74 VAL74 0.0233 + 1193 HG13 -6.1660 34.0610 15.6420 H 74 VAL74 0.0233 + 1194 HG21 -5.0350 31.5890 16.9990 H 74 VAL74 0.0233 + 1195 HG22 -4.3070 32.3950 15.5900 H 74 VAL74 0.0233 + 1196 HG23 -3.3310 32.0990 17.0490 H 74 VAL74 0.0233 + 1197 N -4.6170 36.9520 16.2870 N.am 75 LEU75 -0.3025 + 1198 CA -5.0430 38.3550 16.4890 C.3 75 LEU75 0.0997 + 1199 C -6.5580 38.3360 16.5200 C.2 75 LEU75 0.2340 + 1200 O -7.1800 37.9040 15.5180 O.2 75 LEU75 -0.2738 + 1201 CB -4.2930 39.1190 15.3690 C.3 75 LEU75 -0.0236 + 1202 CG -4.1400 40.6340 15.4800 C.3 75 LEU75 -0.0446 + 1203 CD1 -3.2190 41.0140 16.6610 C.3 75 LEU75 -0.0626 + 1204 CD2 -3.4690 41.1100 14.1850 C.3 75 LEU75 -0.0626 + 1205 H -4.7660 36.6000 15.3520 H 75 LEU75 0.1495 + 1206 HA -4.5310 38.7690 17.3580 H 75 LEU75 0.0594 + 1207 HB2 -3.2710 38.7460 15.2960 H 75 LEU75 0.0290 + 1208 HB3 -4.8040 38.9660 14.4190 H 75 LEU75 0.0290 + 1209 HG -5.1120 41.0840 15.6850 H 75 LEU75 0.0296 + 1210 HD11 -3.1280 42.0990 16.7170 H 75 LEU75 0.0232 + 1211 HD12 -3.6460 40.6380 17.5910 H 75 LEU75 0.0232 + 1212 HD13 -2.2330 40.5740 16.5100 H 75 LEU75 0.0232 + 1213 HD21 -3.3390 42.1920 14.2190 H 75 LEU75 0.0232 + 1214 HD22 -2.4960 40.6300 14.0820 H 75 LEU75 0.0232 + 1215 HD23 -4.0950 40.8470 13.3330 H 75 LEU75 0.0232 + 1216 N -7.2060 38.7910 17.6020 N.am 76 SER76 -0.3006 + 1217 CA -8.6680 38.7800 17.6790 C.3 76 SER76 0.1226 + 1218 C -9.1050 39.6480 18.8880 C.2 76 SER76 0.2362 + 1219 O -8.3890 39.6280 19.8730 O.2 76 SER76 -0.2737 + 1220 CB -9.1810 37.3690 17.9560 C.3 76 SER76 0.0711 + 1221 OG -10.6240 37.4220 18.0210 O.3 76 SER76 -0.3927 + 1222 H -6.6850 39.1520 18.3880 H 76 SER76 0.1496 + 1223 HA -9.0830 39.2490 16.7870 H 76 SER76 0.0618 + 1224 HB2 -8.8650 36.7030 17.1530 H 76 SER76 0.0580 + 1225 HB3 -8.7750 37.0140 18.9030 H 76 SER76 0.0580 + 1226 HG -10.9690 36.5430 18.1950 H 76 SER76 0.2095 + 1227 N -10.1800 40.3550 18.6840 N.am 77 ARG77 -0.3024 + 1228 CA -10.7970 41.1840 19.7200 C.3 77 ARG77 0.0995 + 1229 C -11.8660 40.3010 20.3690 C.2 77 ARG77 0.2339 + 1230 O -12.1720 40.5480 21.5450 O.2 77 ARG77 -0.2738 + 1231 CB -11.3830 42.4540 19.1510 C.3 77 ARG77 -0.0231 + 1232 CG -10.6020 43.7350 18.9580 C.3 77 ARG77 -0.0201 + 1233 CD -11.0720 44.4790 17.7710 C.3 77 ARG77 0.0646 + 1234 NE -11.9690 45.6070 17.6720 N.pl3 77 ARG77 -0.2787 + 1235 CZ -11.5910 46.8960 17.5500 C.cat 77 ARG77 0.3410 + 1236 NH1 -10.3330 47.3320 17.7490 N.pl3 77 ARG77 -0.2919 + 1237 NH2 -12.4240 47.8240 17.1030 N.pl3 77 ARG77 -0.2919 + 1238 H -10.6260 40.3460 17.7780 H 77 ARG77 0.1495 + 1239 HA -10.0330 41.5170 20.4230 H 77 ARG77 0.0594 + 1240 HB2 -11.7520 42.2650 18.1430 H 77 ARG77 0.0289 + 1241 HB3 -12.2070 42.7890 19.7820 H 77 ARG77 0.0289 + 1242 HG2 -10.7230 44.3710 19.8350 H 77 ARG77 0.0296 + 1243 HG3 -9.5460 43.5010 18.8230 H 77 ARG77 0.0296 + 1244 HD2 -10.2170 44.9110 17.2510 H 77 ARG77 0.0655 + 1245 HD3 -11.5990 43.8000 17.1010 H 77 ARG77 0.0655 + 1246 HE -12.9500 45.3690 17.7000 H 77 ARG77 0.2578 + 1247 HH12 -10.1150 48.3120 17.6410 H 77 ARG77 0.2545 + 1248 HH11 -9.6070 46.6790 18.0060 H 77 ARG77 0.2545 + 1249 HH22 -12.1160 48.7820 17.0210 H 77 ARG77 0.2545 + 1250 HH21 -13.3670 47.5730 16.8440 H 77 ARG77 0.2545 + 1251 N -12.4710 39.2980 19.7670 N.am 78 GLU78 -0.3025 + 1252 CA -13.5260 38.4690 20.3170 C.3 78 GLU78 0.0997 + 1253 C -13.1670 37.2010 21.0860 C.2 78 GLU78 0.2340 + 1254 O -14.0090 36.6820 21.8870 O.2 78 GLU78 -0.2738 + 1255 CB -14.5180 38.0730 19.1810 C.3 78 GLU78 -0.0209 + 1256 CG -15.0890 39.3090 18.4410 C.3 78 GLU78 -0.0111 + 1257 CD -16.3180 38.9840 17.6090 C.2 78 GLU78 0.0418 + 1258 OE1 -17.1340 39.8290 17.1920 O.co2 78 GLU78 -0.5498 + 1259 OE2 -16.3980 37.7340 17.5110 O.co2 78 GLU78 -0.5498 + 1260 H -12.2090 39.0420 18.8260 H 78 GLU78 0.1495 + 1261 HA -14.1680 39.0740 20.9570 H 78 GLU78 0.0595 + 1262 HB2 -14.0030 37.4500 18.4490 H 78 GLU78 0.0291 + 1263 HB3 -15.3550 37.5180 19.6060 H 78 GLU78 0.0291 + 1264 HG2 -15.3720 40.0700 19.1680 H 78 GLU78 0.0325 + 1265 HG3 -14.3310 39.7130 17.7700 H 78 GLU78 0.0325 + 1266 N -11.9750 36.6420 20.8880 N.am 79 LEU79 -0.3025 + 1267 CA -11.5600 35.4620 21.6370 C.3 79 LEU79 0.0996 + 1268 C -11.1700 35.9430 23.0490 C.2 79 LEU79 0.2340 + 1269 O -10.5860 36.9940 23.2810 O.2 79 LEU79 -0.2738 + 1270 CB -10.3920 34.7600 20.9290 C.3 79 LEU79 -0.0236 + 1271 CG -10.6350 34.2950 19.5190 C.3 79 LEU79 -0.0446 + 1272 CD1 -9.3660 33.5520 18.9870 C.3 79 LEU79 -0.0626 + 1273 CD2 -11.8180 33.3720 19.4480 C.3 79 LEU79 -0.0626 + 1274 H -11.3390 37.0350 20.2090 H 79 LEU79 0.1495 + 1275 HA -12.3750 34.7380 21.6560 H 79 LEU79 0.0594 + 1276 HB2 -9.5400 35.4380 20.8730 H 79 LEU79 0.0290 + 1277 HB3 -10.1100 33.8680 21.4890 H 79 LEU79 0.0290 + 1278 HG -10.8610 35.1540 18.8870 H 79 LEU79 0.0296 + 1279 HD11 -9.5430 33.2150 17.9650 H 79 LEU79 0.0232 + 1280 HD12 -8.5130 34.2310 19.0030 H 79 LEU79 0.0232 + 1281 HD13 -9.1560 32.6910 19.6210 H 79 LEU79 0.0232 + 1282 HD21 -11.9690 33.0530 18.4170 H 79 LEU79 0.0232 + 1283 HD22 -11.6370 32.4990 20.0750 H 79 LEU79 0.0232 + 1284 HD23 -12.7080 33.8930 19.8000 H 79 LEU79 0.0232 + 1285 N -11.4780 35.0980 24.0350 N.am 80 LYS80 -0.3025 + 1286 CA -11.2300 35.3790 25.4510 C.3 80 LYS80 0.0994 + 1287 C -9.9090 34.8420 25.9450 C.2 80 LYS80 0.2339 + 1288 O -9.4040 35.2680 27.0000 O.2 80 LYS80 -0.2738 + 1289 CB -12.4010 34.7830 26.2310 C.3 80 LYS80 -0.0258 + 1290 CG -13.7720 35.1620 25.7170 C.3 80 LYS80 -0.0461 + 1291 CD -14.5360 36.1360 26.5760 C.3 80 LYS80 -0.0126 + 1292 CE -14.8540 37.4670 25.9870 C.3 80 LYS80 -0.0354 + 1293 NZ -15.4640 38.4500 26.8850 N.4 80 LYS80 0.2185 + 1294 H -11.9070 34.2090 23.8220 H 80 LYS80 0.1495 + 1295 HA -11.2800 36.4540 25.6230 H 80 LYS80 0.0594 + 1296 HB2 -12.3450 33.6950 26.1960 H 80 LYS80 0.0288 + 1297 HB3 -12.3540 35.1160 27.2680 H 80 LYS80 0.0288 + 1298 HG2 -13.6770 35.6250 24.7350 H 80 LYS80 0.0268 + 1299 HG3 -14.3910 34.2680 25.6380 H 80 LYS80 0.0268 + 1300 HD2 -15.4990 35.7040 26.8480 H 80 LYS80 0.0317 + 1301 HD3 -13.9650 36.3490 27.4800 H 80 LYS80 0.0317 + 1302 HE2 -13.9390 37.9290 25.6170 H 80 LYS80 0.0813 + 1303 HE3 -15.5560 37.3420 25.1620 H 80 LYS80 0.0813 + 1304 HZ1 -15.6340 39.3080 26.3800 H 80 LYS80 0.1994 + 1305 HZ2 -16.3390 38.0880 27.2370 H 80 LYS80 0.1994 + 1306 HZ3 -14.8410 38.6330 27.6580 H 80 LYS80 0.1994 + 1307 N -9.3420 33.9520 25.1730 N.am 81 GLU81 -0.3025 + 1308 CA -8.0620 33.2890 25.5020 C.3 81 GLU81 0.1000 + 1309 C -7.4860 32.6300 24.2650 C.2 81 GLU81 0.2365 + 1310 O -8.1900 32.4110 23.2740 O.2 81 GLU81 -0.2735 + 1311 CB -8.4060 32.2060 26.5310 C.3 81 GLU81 -0.0201 + 1312 CG -8.8370 30.9140 25.8130 C.3 81 GLU81 -0.0019 + 1313 CD -10.1430 30.4000 26.3380 C.2 81 GLU81 0.0871 + 1314 OE1 -10.9900 31.2010 26.7570 O.co2 81 GLU81 -0.3090 + 1315 OE2 -10.1670 29.1380 26.2500 O.co2 81 GLU81 -0.8476 + 1316 H -9.7800 33.6860 24.3020 H 81 GLU81 0.1495 + 1317 HA -7.3410 34.0350 25.8360 H 81 GLU81 0.0595 + 1318 HB2 -7.5310 31.9980 27.1470 H 81 GLU81 0.0292 + 1319 HB3 -9.2220 32.5530 27.1650 H 81 GLU81 0.0292 + 1320 HG2 -8.9490 31.1100 24.7470 H 81 GLU81 0.0333 + 1321 HG3 -8.0800 30.1440 25.9630 H 81 GLU81 0.0333 + 1322 N -6.1840 32.3590 24.2750 N.am 82 PRO82 -0.2884 + 1323 CA -5.5230 31.7670 23.1060 C.3 82 PRO82 0.1025 + 1324 C -6.2140 30.4490 22.7630 C.2 82 PRO82 0.2367 + 1325 O -6.4590 29.6410 23.6550 O.2 82 PRO82 -0.2735 + 1326 CB -4.0480 31.6760 23.4540 C.3 82 PRO82 -0.0243 + 1327 CG -3.8920 32.2230 24.8170 C.3 82 PRO82 -0.0350 + 1328 CD -5.2600 32.5840 25.3990 C.3 82 PRO82 0.0156 + 1329 HA -5.5070 32.4910 22.2910 H 82 PRO82 0.0597 + 1330 HB2 -3.7290 30.6340 23.4180 H 82 PRO82 0.0288 + 1331 HB3 -3.4680 32.2570 22.7370 H 82 PRO82 0.0288 + 1332 HG2 -3.4170 31.4780 25.4560 H 82 PRO82 0.0281 + 1333 HG3 -3.2720 33.1180 24.7810 H 82 PRO82 0.0281 + 1334 HD3 -5.3150 33.6270 25.7120 H 82 PRO82 0.0465 + 1335 HD2 -5.5380 31.9400 26.2330 H 82 PRO82 0.0465 + 1336 N -6.5560 30.3060 21.4890 N.am 83 PRO83 -0.2884 + 1337 CA -7.1610 29.0670 20.9960 C.3 83 PRO83 0.1023 + 1338 C -6.1150 27.9970 21.2860 C.2 83 PRO83 0.2342 + 1339 O -4.9180 28.2850 21.4220 O.2 83 PRO83 -0.2738 + 1340 CB -7.4350 29.2700 19.5260 C.3 83 PRO83 -0.0243 + 1341 CG -7.0390 30.6760 19.2080 C.3 83 PRO83 -0.0350 + 1342 CD -6.2570 31.2360 20.3850 C.3 83 PRO83 0.0156 + 1343 HA -8.1010 28.8890 21.5180 H 83 PRO83 0.0597 + 1344 HB2 -6.8470 28.5600 18.9450 H 83 PRO83 0.0288 + 1345 HB3 -8.4950 29.1110 19.3280 H 83 PRO83 0.0288 + 1346 HG2 -6.4190 30.6850 18.3120 H 83 PRO83 0.0281 + 1347 HG3 -7.9330 31.2760 19.0370 H 83 PRO83 0.0281 + 1348 HD3 -6.5860 32.2390 20.6550 H 83 PRO83 0.0465 + 1349 HD2 -5.1830 31.2440 20.1970 H 83 PRO83 0.0465 + 1350 N -6.5810 26.7700 21.4180 N.am 84 GLN84 -0.3025 + 1351 CA -5.7750 25.5960 21.7560 C.3 84 GLN84 0.0998 + 1352 C -4.7310 25.4850 20.6670 C.2 84 GLN84 0.2338 + 1353 O -5.1340 25.6080 19.5010 O.2 84 GLN84 -0.2738 + 1354 CB -6.7570 24.4060 21.8570 C.3 84 GLN84 -0.0177 + 1355 CG -6.0880 23.0680 22.0350 C.3 84 GLN84 0.0259 + 1356 CD -7.0080 21.8650 22.2130 C.2 84 GLN84 0.2106 + 1357 OE1 -6.5980 20.7340 21.8790 O.2 84 GLN84 -0.2760 + 1358 NE2 -8.2340 22.0900 22.7320 N.am 84 GLN84 -0.3293 + 1359 H -7.5650 26.5860 21.2830 H 84 GLN84 0.1495 + 1360 HA -5.3600 25.7150 22.7570 H 84 GLN84 0.0595 + 1361 HB2 -7.4170 24.5500 22.7130 H 84 GLN84 0.0292 + 1362 HB3 -7.3520 24.3470 20.9460 H 84 GLN84 0.0292 + 1363 HG2 -5.4770 22.8480 21.1600 H 84 GLN84 0.0359 + 1364 HG3 -5.4560 23.0930 22.9230 H 84 GLN84 0.0359 + 1365 HE22 -8.8740 21.3210 22.8660 H 84 GLN84 0.1449 + 1366 HE21 -8.5110 23.0280 22.9860 H 84 GLN84 0.1449 + 1367 N -3.4560 25.3390 21.0080 N.am 85 GLY85 -0.3052 + 1368 CA -2.4270 25.2040 19.9720 C.3 85 GLY85 0.0882 + 1369 C -1.6930 26.4820 19.6100 C.2 85 GLY85 0.2308 + 1370 O -0.5700 26.3800 19.0760 O.2 85 GLY85 -0.2741 + 1371 H -3.1930 25.3210 21.9830 H 85 GLY85 0.1492 + 1372 HA2 -1.6670 24.4970 20.3040 H 85 GLY85 0.0558 + 1373 HA3 -2.8830 24.8400 19.0510 H 85 GLY85 0.0558 + 1374 N -2.2750 27.6380 19.8530 N.am 86 ALA86 -0.3030 + 1375 CA -1.6770 28.9320 19.5560 C.3 86 ALA86 0.0966 + 1376 C -0.7650 29.2790 20.7610 C.2 86 ALA86 0.2337 + 1377 O -1.0300 28.8840 21.9040 O.2 86 ALA86 -0.2738 + 1378 CB -2.6280 30.0860 19.3690 C.3 86 ALA86 -0.0381 + 1379 H -3.1940 27.6630 20.2710 H 86 ALA86 0.1495 + 1380 HA -1.0900 28.8600 18.6410 H 86 ALA86 0.0592 + 1381 HB1 -2.0620 30.9920 19.1530 H 86 ALA86 0.0252 + 1382 HB2 -3.3010 29.8720 18.5390 H 86 ALA86 0.0252 + 1383 HB3 -3.2100 30.2290 20.2800 H 86 ALA86 0.0252 + 1384 N 0.2740 30.0050 20.4660 N.am 87 HIS87 -0.3021 + 1385 CA 1.2210 30.4070 21.5170 C.3 87 HIS87 0.1048 + 1386 C 0.7970 31.6920 22.1850 C.2 87 HIS87 0.2343 + 1387 O 0.9520 31.8050 23.4060 O.2 87 HIS87 -0.2738 + 1388 CB 2.6570 30.5270 20.9380 C.3 87 HIS87 0.0160 + 1389 CG 3.0410 29.2900 20.2260 C.ar 87 HIS87 0.0375 + 1390 ND1 3.4510 28.1300 20.8220 N.ar 87 HIS87 -0.3481 + 1391 CD2 3.0460 29.0500 18.8940 C.ar 87 HIS87 0.0485 + 1392 CE1 3.6970 27.2330 19.8310 C.ar 87 HIS87 0.0935 + 1393 NE2 3.4690 27.8020 18.6500 N.ar 87 HIS87 -0.2440 + 1394 H 0.4330 30.2950 19.5120 H 87 HIS87 0.1495 + 1395 HA 1.3300 29.5970 22.2380 H 87 HIS87 0.0598 + 1396 HB2 2.6990 31.3620 20.2390 H 87 HIS87 0.0351 + 1397 HB3 3.3640 30.6980 21.7500 H 87 HIS87 0.0351 + 1398 HD1 3.5180 28.0760 21.8280 H 87 HIS87 0.1665 + 1399 HD2 2.7350 29.8210 18.2050 H 87 HIS87 0.0848 + 1400 HE1 4.0250 26.2340 20.0760 H 87 HIS87 0.1027 + 1401 N 0.2880 32.6250 21.4530 N.am 88 PHE88 -0.3022 + 1402 CA -0.1330 33.9360 21.9180 C.3 88 PHE88 0.1034 + 1403 C -1.4530 34.4000 21.2540 C.2 88 PHE88 0.2343 + 1404 O -1.7760 33.9700 20.1300 O.2 88 PHE88 -0.2738 + 1405 CB 0.9330 35.0170 21.5960 C.3 88 PHE88 -0.0007 + 1406 CG 2.2400 34.7490 22.3040 C.ar 88 PHE88 -0.0451 + 1407 CD1 3.2380 34.0170 21.6740 C.ar 88 PHE88 -0.0585 + 1408 CD2 2.4090 35.1540 23.6460 C.ar 88 PHE88 -0.0585 + 1409 CE1 4.4250 33.6980 22.3310 C.ar 88 PHE88 -0.0615 + 1410 CE2 3.5920 34.8420 24.3000 C.ar 88 PHE88 -0.0615 + 1411 CZ 4.6240 34.1180 23.6360 C.ar 88 PHE88 -0.0617 + 1412 H 0.1520 32.4730 20.4640 H 88 PHE88 0.1495 + 1413 HA -0.2970 33.9050 22.9950 H 88 PHE88 0.0598 + 1414 HB2 1.1240 35.0320 20.5230 H 88 PHE88 0.0336 + 1415 HB3 0.5680 35.9940 21.9130 H 88 PHE88 0.0336 + 1416 HD1 3.1020 33.6840 20.6560 H 88 PHE88 0.0620 + 1417 HD2 1.6230 35.6990 24.1490 H 88 PHE88 0.0620 + 1418 HE1 5.1860 33.1250 21.8230 H 88 PHE88 0.0618 + 1419 HE2 3.7390 35.1480 25.3250 H 88 PHE88 0.0618 + 1420 HZ 5.5540 33.8960 24.1390 H 88 PHE88 0.0618 + 1421 N -2.0920 35.3220 21.9600 N.am 89 LEU89 -0.3025 + 1422 CA -3.3210 35.9820 21.4790 C.3 89 LEU89 0.0997 + 1423 C -3.0180 37.4510 21.7550 C.2 89 LEU89 0.2340 + 1424 O -2.5190 37.7830 22.8550 O.2 89 LEU89 -0.2738 + 1425 CB -4.6250 35.5640 22.1460 C.3 89 LEU89 -0.0236 + 1426 CG -5.8470 36.4370 21.9290 C.3 89 LEU89 -0.0446 + 1427 CD1 -6.3900 36.0930 20.5570 C.3 89 LEU89 -0.0626 + 1428 CD2 -6.9110 36.2560 23.0190 C.3 89 LEU89 -0.0626 + 1429 H -1.7400 35.5980 22.8660 H 89 LEU89 0.1495 + 1430 HA -3.4670 35.7550 20.4230 H 89 LEU89 0.0594 + 1431 HB2 -4.9160 34.5760 21.7890 H 89 LEU89 0.0290 + 1432 HB3 -4.4870 35.5330 23.2270 H 89 LEU89 0.0290 + 1433 HG -5.5680 37.4860 22.0310 H 89 LEU89 0.0296 + 1434 HD11 -7.2740 36.6980 20.3530 H 89 LEU89 0.0232 + 1435 HD12 -5.6300 36.2970 19.8030 H 89 LEU89 0.0232 + 1436 HD13 -6.6580 35.0370 20.5260 H 89 LEU89 0.0232 + 1437 HD21 -7.7610 36.9060 22.8100 H 89 LEU89 0.0232 + 1438 HD22 -7.2430 35.2180 23.0340 H 89 LEU89 0.0232 + 1439 HD23 -6.4860 36.5150 23.9890 H 89 LEU89 0.0232 + 1440 N -3.3370 38.2960 20.8070 N.am 90 SER90 -0.3006 + 1441 CA -3.1700 39.7460 20.9140 C.3 90 SER90 0.1226 + 1442 C -4.4570 40.3530 20.3260 C.2 90 SER90 0.2362 + 1443 O -5.0500 39.7600 19.4030 O.2 90 SER90 -0.2737 + 1444 CB -1.9400 40.3180 20.2250 C.3 90 SER90 0.0711 + 1445 OG -0.7710 39.6160 20.6530 O.3 90 SER90 -0.3927 + 1446 H -3.7240 37.9570 19.9380 H 90 SER90 0.1496 + 1447 HA -2.9940 40.0160 21.9550 H 90 SER90 0.0618 + 1448 HB2 -2.0460 40.2130 19.1450 H 90 SER90 0.0580 + 1449 HB3 -1.8380 41.3730 20.4790 H 90 SER90 0.0580 + 1450 HG 0.0010 39.9820 20.2150 H 90 SER90 0.2095 + 1451 N -4.8670 41.4970 20.8410 N.am 91 ARG91 -0.3024 + 1452 CA -6.0520 42.2060 20.4000 C.3 91 ARG91 0.0995 + 1453 C -5.7870 43.1270 19.2070 C.2 91 ARG91 0.2340 + 1454 O -6.7650 43.6430 18.6220 O.2 91 ARG91 -0.2738 + 1455 CB -6.7580 43.0070 21.5280 C.3 91 ARG91 -0.0231 + 1456 CG -7.4960 44.2370 21.0000 C.3 91 ARG91 -0.0201 + 1457 CD -8.0840 45.3030 21.8360 C.3 91 ARG91 0.0646 + 1458 NE -9.4980 45.4720 22.0200 N.pl3 91 ARG91 -0.2787 + 1459 CZ -10.4430 46.3680 22.2810 C.cat 91 ARG91 0.3410 + 1460 NH1 -11.7220 45.9800 22.5300 N.pl3 91 ARG91 -0.2919 + 1461 NH2 -10.2660 47.7060 22.2950 N.pl3 91 ARG91 -0.2919 + 1462 H -4.3450 41.9300 21.5890 H 91 ARG91 0.1495 + 1463 HA -6.8490 41.4910 20.1970 H 91 ARG91 0.0594 + 1464 HB2 -7.4870 42.3680 22.0270 H 91 ARG91 0.0289 + 1465 HB3 -6.0170 43.3460 22.2520 H 91 ARG91 0.0289 + 1466 HG2 -6.8280 44.8160 20.3620 H 91 ARG91 0.0296 + 1467 HG3 -8.3650 43.9200 20.4230 H 91 ARG91 0.0296 + 1468 HD2 -7.7300 45.1980 22.8620 H 91 ARG91 0.0655 + 1469 HD3 -7.7850 46.2770 21.4470 H 91 ARG91 0.0655 + 1470 HE -9.7460 44.5040 21.8760 H 91 ARG91 0.2578 + 1471 HH12 -12.4300 46.6720 22.7270 H 91 ARG91 0.2545 + 1472 HH11 -11.9640 44.9990 22.5180 H 91 ARG91 0.2545 + 1473 HH22 -11.0430 48.3160 22.5040 H 91 ARG91 0.2545 + 1474 HH21 -9.3560 48.0970 22.0960 H 91 ARG91 0.2545 + 1475 N -4.5790 43.3820 18.8040 N.am 92 SER92 -0.3006 + 1476 CA -4.2720 44.2460 17.6690 C.3 92 SER92 0.1226 + 1477 C -2.8230 43.9820 17.1870 C.2 92 SER92 0.2362 + 1478 O -2.0250 43.3990 17.8910 O.2 92 SER92 -0.2737 + 1479 CB -4.4900 45.7190 18.0160 C.3 92 SER92 0.0711 + 1480 OG -3.4240 46.1600 18.8620 O.3 92 SER92 -0.3927 + 1481 H -3.7900 42.9730 19.2840 H 92 SER92 0.1496 + 1482 HA -5.0100 44.0890 16.8820 H 92 SER92 0.0618 + 1483 HB2 -4.5020 46.3110 17.1010 H 92 SER92 0.0580 + 1484 HB3 -5.4420 45.8340 18.5340 H 92 SER92 0.0580 + 1485 HG -3.5530 47.0850 19.0850 H 92 SER92 0.2095 + 1486 N -2.6090 44.4230 15.9600 N.am 93 LEU93 -0.3024 + 1487 CA -1.2940 44.2970 15.3180 C.3 93 LEU93 0.0997 + 1488 C -0.2680 44.9640 16.2420 C.2 93 LEU93 0.2340 + 1489 O 0.7930 44.4470 16.5710 O.2 93 LEU93 -0.2738 + 1490 CB -1.3090 44.9560 13.9420 C.3 93 LEU93 -0.0236 + 1491 CG -0.4020 44.3520 12.8660 C.3 93 LEU93 -0.0446 + 1492 CD1 -0.0250 45.3930 11.8320 C.3 93 LEU93 -0.0626 + 1493 CD2 0.8210 43.6940 13.4690 C.3 93 LEU93 -0.0626 + 1494 H -3.3590 44.8580 15.4420 H 93 LEU93 0.1495 + 1495 HA -1.0660 43.2430 15.1590 H 93 LEU93 0.0594 + 1496 HB2 -2.3170 44.9140 13.5290 H 93 LEU93 0.0290 + 1497 HB3 -0.9980 45.9970 14.0340 H 93 LEU93 0.0290 + 1498 HG -0.8860 43.4770 12.4310 H 93 LEU93 0.0296 + 1499 HD11 0.6190 44.9400 11.0780 H 93 LEU93 0.0232 + 1500 HD12 -0.9270 45.7760 11.3550 H 93 LEU93 0.0232 + 1501 HD13 0.5050 46.2130 12.3170 H 93 LEU93 0.0232 + 1502 HD21 1.4390 43.2780 12.6740 H 93 LEU93 0.0232 + 1503 HD22 1.3960 44.4350 14.0250 H 93 LEU93 0.0232 + 1504 HD23 0.5100 42.8960 14.1430 H 93 LEU93 0.0232 + 1505 N -0.6480 46.1830 16.6050 N.am 94 ASP94 -0.3021 + 1506 CA 0.1620 47.0360 17.5010 C.3 94 ASP94 0.1052 + 1507 C 0.6700 46.2660 18.7330 C.2 94 ASP94 0.2343 + 1508 O 1.8750 46.2140 19.0010 O.2 94 ASP94 -0.2738 + 1509 CB -0.7230 48.1940 17.9410 C.3 94 ASP94 0.0230 + 1510 CG -0.9080 49.3020 16.9170 C.2 94 ASP94 0.0893 + 1511 OD1 -2.0020 49.9210 16.8560 O.co2 94 ASP94 -0.3089 + 1512 OD2 0.0830 49.6040 16.2190 O.co2 94 ASP94 -0.8475 + 1513 H -1.5210 46.5610 16.2670 H 94 ASP94 0.1495 + 1514 HA 1.0210 47.4260 16.9540 H 94 ASP94 0.0598 + 1515 HB2 -1.7210 47.8210 18.1740 H 94 ASP94 0.0356 + 1516 HB3 -0.2950 48.6630 18.8270 H 94 ASP94 0.0356 + 1517 N -0.2720 45.6670 19.4410 N.am 95 ASP95 -0.3021 + 1518 CA 0.0220 44.8700 20.6310 C.3 95 ASP95 0.1052 + 1519 C 0.8870 43.6600 20.2900 C.2 95 ASP95 0.2343 + 1520 O 1.7870 43.3370 21.0890 O.2 95 ASP95 -0.2738 + 1521 CB -1.1940 44.3900 21.3910 C.3 95 ASP95 0.0230 + 1522 CG -1.8860 45.5380 22.1140 C.2 95 ASP95 0.0893 + 1523 OD1 -2.8750 45.2160 22.7710 O.co2 95 ASP95 -0.3089 + 1524 OD2 -1.3900 46.6630 21.9240 O.co2 95 ASP95 -0.8475 + 1525 H -1.2400 45.7500 19.1660 H 95 ASP95 0.1495 + 1526 HA 0.4960 45.5000 21.3830 H 95 ASP95 0.0598 + 1527 HB2 -1.9040 43.9410 20.6960 H 95 ASP95 0.0356 + 1528 HB3 -0.8920 43.6480 22.1300 H 95 ASP95 0.0356 + 1529 N 0.5810 43.0150 19.1490 N.am 96 ALA96 -0.3027 + 1530 CA 1.4330 41.8570 18.7750 C.3 96 ALA96 0.0966 + 1531 C 2.9100 42.2200 18.6130 C.2 96 ALA96 0.2337 + 1532 O 3.8910 41.5870 19.0740 O.2 96 ALA96 -0.2738 + 1533 CB 0.8840 41.2690 17.4500 C.3 96 ALA96 -0.0381 + 1534 H -0.2000 43.3240 18.5880 H 96 ALA96 0.1495 + 1535 HA 1.3390 41.0770 19.5300 H 96 ALA96 0.0592 + 1536 HB1 1.4920 40.4150 17.1510 H 96 ALA96 0.0252 + 1537 HB2 -0.1470 40.9470 17.5950 H 96 ALA96 0.0252 + 1538 HB3 0.9200 42.0310 16.6710 H 96 ALA96 0.0252 + 1539 N 3.1510 43.2800 17.9080 N.am 97 LEU97 -0.3025 + 1540 CA 4.4500 43.8900 17.5970 C.3 97 LEU97 0.0996 + 1541 C 5.0480 44.3570 18.9250 C.2 97 LEU97 0.2340 + 1542 O 6.2480 44.0910 19.0890 O.2 97 LEU97 -0.2738 + 1543 CB 4.2110 44.9440 16.5280 C.3 97 LEU97 -0.0236 + 1544 CG 3.7870 44.5270 15.1240 C.3 97 LEU97 -0.0446 + 1545 CD1 3.8300 45.7680 14.2560 C.3 97 LEU97 -0.0626 + 1546 CD2 4.8110 43.5240 14.5890 C.3 97 LEU97 -0.0626 + 1547 H 2.3880 43.7950 17.4930 H 97 LEU97 0.1495 + 1548 HA 5.0510 43.1900 17.0160 H 97 LEU97 0.0594 + 1549 HB2 3.4180 45.6170 16.8520 H 97 LEU97 0.0290 + 1550 HB3 5.1270 45.5130 16.3670 H 97 LEU97 0.0290 + 1551 HG 2.7590 44.1670 15.1460 H 97 LEU97 0.0296 + 1552 HD11 3.5320 45.5110 13.2390 H 97 LEU97 0.0232 + 1553 HD12 3.1460 46.5160 14.6570 H 97 LEU97 0.0232 + 1554 HD13 4.8430 46.1710 14.2470 H 97 LEU97 0.0232 + 1555 HD21 4.5250 43.2130 13.5840 H 97 LEU97 0.0232 + 1556 HD22 5.7960 43.9910 14.5580 H 97 LEU97 0.0232 + 1557 HD23 4.8430 42.6530 15.2430 H 97 LEU97 0.0232 + 1558 N 4.2220 44.9390 19.8080 N.am 98 LYS98 -0.3025 + 1559 CA 4.6970 45.3680 21.1370 C.3 98 LYS98 0.0994 + 1560 C 5.2130 44.1480 21.9040 C.2 98 LYS98 0.2339 + 1561 O 6.2110 44.1690 22.6400 O.2 98 LYS98 -0.2738 + 1562 CB 3.6560 46.0090 22.0490 C.3 98 LYS98 -0.0258 + 1563 CG 3.2410 47.4410 21.8460 C.3 98 LYS98 -0.0461 + 1564 CD 2.3150 48.1270 22.8160 C.3 98 LYS98 -0.0126 + 1565 CE 0.8350 47.9800 22.7730 C.3 98 LYS98 -0.0354 + 1566 NZ 0.1240 48.7130 21.6740 N.4 98 LYS98 0.2185 + 1567 H 3.2530 45.0910 19.5680 H 98 LYS98 0.1495 + 1568 HA 5.5150 46.0790 21.0190 H 98 LYS98 0.0594 + 1569 HB2 2.7190 45.4560 21.9770 H 98 LYS98 0.0288 + 1570 HB3 4.0120 45.9870 23.0790 H 98 LYS98 0.0288 + 1571 HG2 4.1240 48.0790 21.8460 H 98 LYS98 0.0268 + 1572 HG3 2.7230 47.5380 20.8920 H 98 LYS98 0.0268 + 1573 HD2 2.5490 47.8060 23.8310 H 98 LYS98 0.0317 + 1574 HD3 2.4420 49.2070 22.7380 H 98 LYS98 0.0317 + 1575 HE2 0.5770 46.9290 22.6460 H 98 LYS98 0.0813 + 1576 HE3 0.4060 48.3490 23.7040 H 98 LYS98 0.0813 + 1577 HZ1 -0.8690 48.5420 21.7420 H 98 LYS98 0.1994 + 1578 HZ2 0.3010 49.7040 21.7600 H 98 LYS98 0.1994 + 1579 HZ3 0.4600 48.3880 20.7790 H 98 LYS98 0.1994 + 1580 N 4.5090 43.0510 21.6900 N.am 99 LEU99 -0.3025 + 1581 CA 4.8230 41.7640 22.3320 C.3 99 LEU99 0.0997 + 1582 C 6.1900 41.2530 21.9450 C.2 99 LEU99 0.2340 + 1583 O 6.8010 40.5280 22.7710 O.2 99 LEU99 -0.2738 + 1584 CB 3.6170 40.8390 22.1160 C.3 99 LEU99 -0.0236 + 1585 CG 3.5100 39.4530 22.6580 C.3 99 LEU99 -0.0446 + 1586 CD1 3.5170 39.3470 24.1830 C.3 99 LEU99 -0.0626 + 1587 CD2 2.2030 38.7740 22.1940 C.3 99 LEU99 -0.0626 + 1588 H 3.7170 43.0730 21.0630 H 99 LEU99 0.1495 + 1589 HA 4.6060 41.8270 23.3980 H 99 LEU99 0.0594 + 1590 HB2 2.7230 41.3050 22.5300 H 99 LEU99 0.0290 + 1591 HB3 3.4760 40.6680 21.0490 H 99 LEU99 0.0290 + 1592 HG 4.3470 38.8560 22.2970 H 99 LEU99 0.0296 + 1593 HD11 3.4350 38.3000 24.4750 H 99 LEU99 0.0232 + 1594 HD12 4.4470 39.7610 24.5720 H 99 LEU99 0.0232 + 1595 HD13 2.6740 39.9050 24.5900 H 99 LEU99 0.0232 + 1596 HD21 2.1520 37.7650 22.6040 H 99 LEU99 0.0232 + 1597 HD22 1.3480 39.3520 22.5450 H 99 LEU99 0.0232 + 1598 HD23 2.1850 38.7250 21.1050 H 99 LEU99 0.0232 + 1599 N 6.6960 41.5950 20.7830 N.am 100 THR100 -0.3003 + 1600 CA 7.9970 41.1690 20.2730 C.3 100 THR100 0.1252 + 1601 C 9.1520 42.0540 20.7450 C.2 100 THR100 0.2365 + 1602 O 9.9890 42.4730 19.9110 O.2 100 THR100 -0.2737 + 1603 CB 8.0570 41.1980 18.6880 C.3 100 THR100 0.0792 + 1604 OG1 8.0540 42.6250 18.3650 O.3 100 THR100 -0.3897 + 1605 CG2 6.9180 40.4720 17.9810 C.3 100 THR100 -0.0367 + 1606 H 6.1750 42.1990 20.1640 H 100 THR100 0.1496 + 1607 HA 8.2090 40.1560 20.6160 H 100 THR100 0.0621 + 1608 HB 8.9500 40.6740 18.3480 H 100 THR100 0.0614 + 1609 HG1 8.0890 42.7380 17.4120 H 100 THR100 0.2099 + 1610 HG21 7.0510 40.5500 16.9020 H 100 THR100 0.0255 + 1611 HG22 6.9200 39.4210 18.2720 H 100 THR100 0.0255 + 1612 HG23 5.9670 40.9250 18.2630 H 100 THR100 0.0255 + 1613 N 9.2110 42.3200 22.0250 N.am 101 GLU101 -0.3024 + 1614 CA 10.2470 43.1570 22.6420 C.3 101 GLU101 0.0998 + 1615 C 10.4290 42.5830 24.0500 C.2 101 GLU101 0.2340 + 1616 O 11.5210 42.2540 24.5190 O.2 101 GLU101 -0.2738 + 1617 CB 9.7760 44.5790 22.8880 C.3 101 GLU101 -0.0201 + 1618 CG 9.0910 45.2800 21.7220 C.3 101 GLU101 -0.0019 + 1619 CD 10.0340 45.9670 20.7750 C.2 101 GLU101 0.0871 + 1620 OE1 10.6720 46.9670 21.0790 O.co2 101 GLU101 -0.3090 + 1621 OE2 10.0980 45.4050 19.6620 O.co2 101 GLU101 -0.8476 + 1622 H 8.5160 41.9410 22.6520 H 101 GLU101 0.1495 + 1623 HA 11.2000 42.9840 22.1420 H 101 GLU101 0.0595 + 1624 HB2 9.0540 44.5870 23.7050 H 101 GLU101 0.0292 + 1625 HB3 10.6290 45.2040 23.1510 H 101 GLU101 0.0292 + 1626 HG2 8.5280 44.5510 21.1390 H 101 GLU101 0.0333 + 1627 HG3 8.4110 46.0420 22.1040 H 101 GLU101 0.0333 + 1628 N 9.2410 42.5080 24.6380 N.am 102 GLN102 -0.3025 + 1629 CA 9.2080 41.9480 25.9980 C.3 102 GLN102 0.1001 + 1630 C 9.9410 40.6130 25.9700 C.2 102 GLN102 0.2365 + 1631 O 9.8550 39.8310 25.0230 O.2 102 GLN102 -0.2735 + 1632 CB 7.7960 41.9300 26.5710 C.3 102 GLN102 -0.0177 + 1633 CG 7.6940 43.2890 27.2860 C.3 102 GLN102 0.0259 + 1634 CD 6.4430 43.4470 28.1000 C.2 102 GLN102 0.2106 + 1635 OE1 6.0280 44.5790 28.3720 O.2 102 GLN102 -0.2760 + 1636 NE2 5.8900 42.2860 28.4560 N.am 102 GLN102 -0.3293 + 1637 H 8.4160 42.8280 24.1510 H 102 GLN102 0.1495 + 1638 HA 9.5530 42.6990 26.7090 H 102 GLN102 0.0595 + 1639 HB2 7.0750 41.8290 25.7600 H 102 GLN102 0.0292 + 1640 HB3 7.6920 41.0880 27.2560 H 102 GLN102 0.0292 + 1641 HG2 8.5400 43.4080 27.9630 H 102 GLN102 0.0359 + 1642 HG3 7.7050 44.0900 26.5470 H 102 GLN102 0.0359 + 1643 HE22 5.0430 42.2780 29.0070 H 102 GLN102 0.1449 + 1644 HE21 6.3180 41.4150 28.1750 H 102 GLN102 0.1449 + 1645 N 10.7210 40.4100 27.0110 N.am 103 PRO103 -0.2884 + 1646 CA 11.5160 39.2430 27.3540 C.3 103 PRO103 0.1023 + 1647 C 11.4080 37.9140 26.6240 C.2 103 PRO103 0.2342 + 1648 O 12.4200 37.2800 26.2230 O.2 103 PRO103 -0.2738 + 1649 CB 10.9080 39.0100 28.7890 C.3 103 PRO103 -0.0243 + 1650 CG 10.4620 40.3580 29.3030 C.3 103 PRO103 -0.0350 + 1651 CD 10.8570 41.3420 28.1890 C.3 103 PRO103 0.0156 + 1652 HA 12.5680 39.4490 27.1570 H 103 PRO103 0.0597 + 1653 HB2 10.0630 38.3250 28.7190 H 103 PRO103 0.0288 + 1654 HB3 11.6690 38.5820 29.4410 H 103 PRO103 0.0288 + 1655 HG2 9.3850 40.3450 29.4720 H 103 PRO103 0.0281 + 1656 HG3 10.9730 40.5770 30.2400 H 103 PRO103 0.0281 + 1657 HD3 11.8820 41.7070 28.2480 H 103 PRO103 0.0465 + 1658 HD2 10.1780 42.1860 28.0660 H 103 PRO103 0.0465 + 1659 N 10.1680 37.4450 26.4860 N.am 104 GLU104 -0.3025 + 1660 CA 9.8940 36.1780 25.8060 C.3 104 GLU104 0.0998 + 1661 C 9.9370 36.2540 24.2790 C.2 104 GLU104 0.2340 + 1662 O 10.6200 35.3970 23.6680 O.2 104 GLU104 -0.2738 + 1663 CB 8.5470 35.5360 26.1360 C.3 104 GLU104 -0.0201 + 1664 CG 8.5680 34.0270 25.7920 C.3 104 GLU104 -0.0019 + 1665 CD 7.2560 33.4060 26.1850 C.2 104 GLU104 0.0871 + 1666 OE1 6.4930 34.1130 26.8300 O.co2 104 GLU104 -0.3090 + 1667 OE2 7.0720 32.2370 25.8060 O.co2 104 GLU104 -0.8476 + 1668 H 9.3870 37.9670 26.8560 H 104 GLU104 0.1495 + 1669 HA 10.6090 35.4250 26.1370 H 104 GLU104 0.0595 + 1670 HB2 8.3390 35.6540 27.1990 H 104 GLU104 0.0292 + 1671 HB3 7.7610 36.0200 25.5560 H 104 GLU104 0.0292 + 1672 HG2 8.7240 33.9000 24.7210 H 104 GLU104 0.0333 + 1673 HG3 9.3780 33.5410 26.3360 H 104 GLU104 0.0333 + 1674 N 9.2530 37.2040 23.6690 N.am 105 LEU105 -0.3025 + 1675 CA 9.3030 37.2700 22.1930 C.3 105 LEU105 0.0996 + 1676 C 10.2990 38.3040 21.7020 C.2 105 LEU105 0.2339 + 1677 O 9.8510 39.1340 20.8730 O.2 105 LEU105 -0.2738 + 1678 CB 7.8700 37.5500 21.6940 C.3 105 LEU105 -0.0236 + 1679 CG 7.0090 36.3080 21.5370 C.3 105 LEU105 -0.0446 + 1680 CD1 6.0130 36.5030 20.3980 C.3 105 LEU105 -0.0626 + 1681 CD2 7.8920 35.1050 21.2500 C.3 105 LEU105 -0.0626 + 1682 H 8.7120 37.8640 24.2100 H 105 LEU105 0.1495 + 1683 HA 9.5290 36.2820 21.7920 H 105 LEU105 0.0594 + 1684 HB2 7.3600 38.2040 22.4010 H 105 LEU105 0.0290 + 1685 HB3 7.9130 38.0340 20.7180 H 105 LEU105 0.0290 + 1686 HG 6.4760 36.1140 22.4680 H 105 LEU105 0.0296 + 1687 HD11 5.4000 35.6080 20.2930 H 105 LEU105 0.0232 + 1688 HD12 5.3720 37.3570 20.6170 H 105 LEU105 0.0232 + 1689 HD13 6.5540 36.6840 19.4690 H 105 LEU105 0.0232 + 1690 HD21 7.2710 34.2160 21.1380 H 105 LEU105 0.0232 + 1691 HD22 8.4510 35.2750 20.3300 H 105 LEU105 0.0232 + 1692 HD23 8.5880 34.9590 22.0760 H 105 LEU105 0.0232 + 1693 N 11.5230 38.3110 22.1730 N.am 106 ALA106 -0.3027 + 1694 CA 12.4560 39.3650 21.6830 C.3 106 ALA106 0.0966 + 1695 C 13.7440 38.7170 21.1660 C.2 106 ALA106 0.2337 + 1696 O 14.1170 38.9470 20.0030 O.2 106 ALA106 -0.2738 + 1697 CB 12.7080 40.4400 22.7170 C.3 106 ALA106 -0.0381 + 1698 H 11.8090 37.6150 22.8470 H 106 ALA106 0.1495 + 1699 HA 11.9420 39.9980 20.9600 H 106 ALA106 0.0592 + 1700 HB1 13.3940 41.1830 22.3100 H 106 ALA106 0.0252 + 1701 HB2 11.7660 40.9210 22.9790 H 106 ALA106 0.0252 + 1702 HB3 13.1460 39.9920 23.6090 H 106 ALA106 0.0252 + 1703 N 14.3200 37.9230 22.0340 N.am 107 ASN107 -0.3020 + 1704 CA 15.5390 37.1260 21.8390 C.3 107 ASN107 0.1076 + 1705 C 15.1300 35.9410 20.9460 C.2 107 ASN107 0.2344 + 1706 O 16.0290 35.2390 20.4610 O.2 107 ASN107 -0.2737 + 1707 CB 16.0910 36.7040 23.1690 C.3 107 ASN107 0.0506 + 1708 CG 17.1770 36.0590 23.9300 C.2 107 ASN107 0.2127 + 1709 OD1 18.3160 35.6560 23.5710 O.2 107 ASN107 -0.2760 + 1710 ND2 16.9420 35.8510 25.2690 N.am 107 ASN107 -0.3293 + 1711 H 13.9230 37.8100 22.9560 H 107 ASN107 0.1495 + 1712 HA 16.3170 37.7520 21.4010 H 107 ASN107 0.0599 + 1713 HB2 16.2220 37.5810 23.8030 H 107 ASN107 0.0381 + 1714 HB3 15.3990 36.0100 23.6470 H 107 ASN107 0.0381 + 1715 HD22 17.6480 35.4130 25.8440 H 107 ASN107 0.1449 + 1716 HD21 16.0630 36.1360 25.6780 H 107 ASN107 0.1449 + 1717 N 13.8280 35.7370 20.7450 N.am 108 LYS108 -0.3025 + 1718 CA 13.3250 34.6050 19.9730 C.3 108 LYS108 0.0994 + 1719 C 12.8420 34.7720 18.5270 C.2 108 LYS108 0.2340 + 1720 O 12.8260 33.7310 17.8700 O.2 108 LYS108 -0.2738 + 1721 CB 12.0470 33.9620 20.5980 C.3 108 LYS108 -0.0258 + 1722 CG 12.1860 33.1960 21.8920 C.3 108 LYS108 -0.0461 + 1723 CD 10.8850 32.7790 22.5670 C.3 108 LYS108 -0.0126 + 1724 CE 11.1860 32.1570 23.9290 C.3 108 LYS108 -0.0354 + 1725 NZ 9.9940 31.4240 24.4610 N.4 108 LYS108 0.2185 + 1726 H 13.1510 36.3780 21.1330 H 108 LYS108 0.1495 + 1727 HA 14.1150 33.8630 19.8570 H 108 LYS108 0.0594 + 1728 HB2 11.3160 34.7410 20.8130 H 108 LYS108 0.0288 + 1729 HB3 11.6190 33.2470 19.8960 H 108 LYS108 0.0288 + 1730 HG2 12.7410 32.2750 21.7120 H 108 LYS108 0.0268 + 1731 HG3 12.7210 33.8060 22.6200 H 108 LYS108 0.0268 + 1732 HD2 10.2490 33.6540 22.7030 H 108 LYS108 0.0317 + 1733 HD3 10.3690 32.0490 21.9430 H 108 LYS108 0.0317 + 1734 HE2 12.0130 31.4540 23.8330 H 108 LYS108 0.0813 + 1735 HE3 11.4570 32.9420 24.6360 H 108 LYS108 0.0813 + 1736 HZ1 10.2190 31.0230 25.3600 H 108 LYS108 0.1994 + 1737 HZ2 9.2210 32.0660 24.5630 H 108 LYS108 0.1994 + 1738 HZ3 9.7370 30.6880 23.8190 H 108 LYS108 0.1994 + 1739 N 12.4460 35.9560 18.1560 N.am 109 VAL109 -0.3022 + 1740 CA 11.8850 36.1000 16.7840 C.3 109 VAL109 0.1017 + 1741 C 12.8600 36.6720 15.7560 C.2 109 VAL109 0.2342 + 1742 O 13.5130 37.6870 16.0510 O.2 109 VAL109 -0.2738 + 1743 CB 10.6630 37.0310 16.9050 C.3 109 VAL109 -0.0197 + 1744 CG1 10.0810 37.4390 15.5310 C.3 109 VAL109 -0.0605 + 1745 CG2 9.5740 36.4250 17.7460 C.3 109 VAL109 -0.0605 + 1746 H 12.5250 36.7370 18.7910 H 109 VAL109 0.1495 + 1747 HA 11.5540 35.1270 16.4220 H 109 VAL109 0.0597 + 1748 HB 10.9330 37.9120 17.4870 H 109 VAL109 0.0318 + 1749 HG11 9.2230 38.0940 15.6790 H 109 VAL109 0.0233 + 1750 HG12 10.8430 37.9640 14.9540 H 109 VAL109 0.0233 + 1751 HG13 9.7670 36.5470 14.9900 H 109 VAL109 0.0233 + 1752 HG21 8.7320 37.1150 17.8040 H 109 VAL109 0.0233 + 1753 HG22 9.2450 35.4890 17.2950 H 109 VAL109 0.0233 + 1754 HG23 9.9540 36.2310 18.7490 H 109 VAL109 0.0233 + 1755 N 12.7910 36.0130 14.6170 N.am 110 ASP110 -0.3021 + 1756 CA 13.5590 36.4640 13.4520 C.3 110 ASP110 0.1045 + 1757 C 12.6090 37.3090 12.6100 C.2 110 ASP110 0.2343 + 1758 O 12.4630 38.5130 12.8800 O.2 110 ASP110 -0.2738 + 1759 CB 14.1520 35.2950 12.7250 C.3 110 ASP110 0.0138 + 1760 CG 15.0200 35.6500 11.5100 C.2 110 ASP110 0.0440 + 1761 OD1 15.2900 34.7000 10.7590 O.co2 110 ASP110 -0.5497 + 1762 OD2 15.3820 36.8290 11.3540 O.co2 110 ASP110 -0.5497 + 1763 H 12.2070 35.1920 14.5430 H 110 ASP110 0.1495 + 1764 HA 14.4580 36.9820 13.7870 H 110 ASP110 0.0598 + 1765 HB2 14.7890 34.7290 13.4050 H 110 ASP110 0.0348 + 1766 HB3 13.3530 34.6520 12.3560 H 110 ASP110 0.0348 + 1767 N 11.9270 36.7010 11.6290 N.am 111 MET111 -0.3024 + 1768 CA 11.0050 37.4510 10.7800 C.3 111 MET111 0.1002 + 1769 C 9.5560 37.3850 11.3030 C.2 111 MET111 0.2340 + 1770 O 9.2080 36.4130 11.9570 O.2 111 MET111 -0.2738 + 1771 CB 10.9990 36.8450 9.3490 C.3 111 MET111 -0.0169 + 1772 CG 12.4420 36.7990 8.9060 C.3 111 MET111 -0.0044 + 1773 SD 12.3940 36.5620 7.1060 S.3 111 MET111 -0.1641 + 1774 CE 11.7250 34.9420 6.9600 C.3 111 MET111 -0.0181 + 1775 H 12.0470 35.7110 11.4690 H 111 MET111 0.1495 + 1776 HA 11.2940 38.5020 10.7690 H 111 MET111 0.0595 + 1777 HB2 10.5660 35.8450 9.3790 H 111 MET111 0.0296 + 1778 HB3 10.4060 37.4780 8.6880 H 111 MET111 0.0296 + 1779 HG2 12.9340 37.7350 9.1700 H 111 MET111 0.0377 + 1780 HG3 12.9490 35.9710 9.4020 H 111 MET111 0.0377 + 1781 HE1 11.6440 34.6750 5.9060 H 111 MET111 0.0340 + 1782 HE2 12.3790 34.2310 7.4650 H 111 MET111 0.0340 + 1783 HE3 10.7370 34.9140 7.4190 H 111 MET111 0.0340 + 1784 N 8.7810 38.3920 10.9230 N.am 112 VAL112 -0.3022 + 1785 CA 7.3480 38.4280 11.2530 C.3 112 VAL112 0.1017 + 1786 C 6.5760 38.2510 9.9040 C.2 112 VAL112 0.2342 + 1787 O 6.7510 39.0610 8.9890 O.2 112 VAL112 -0.2738 + 1788 CB 6.8800 39.6510 12.0410 C.3 112 VAL112 -0.0197 + 1789 CG1 5.3680 39.6750 12.2990 C.3 112 VAL112 -0.0605 + 1790 CG2 7.5630 39.6960 13.4010 C.3 112 VAL112 -0.0605 + 1791 H 9.1720 39.1580 10.3940 H 112 VAL112 0.1495 + 1792 HA 7.1330 37.6880 12.0240 H 112 VAL112 0.0597 + 1793 HB 7.1310 40.5570 11.4890 H 112 VAL112 0.0318 + 1794 HG11 5.1090 40.5710 12.8630 H 112 VAL112 0.0233 + 1795 HG12 4.8370 39.6790 11.3470 H 112 VAL112 0.0233 + 1796 HG13 5.0820 38.7920 12.8700 H 112 VAL112 0.0233 + 1797 HG21 7.2200 40.5720 13.9510 H 112 VAL112 0.0233 + 1798 HG22 7.3150 38.7950 13.9620 H 112 VAL112 0.0233 + 1799 HG23 8.6430 39.7530 13.2640 H 112 VAL112 0.0233 + 1800 N 5.7010 37.2880 9.8760 N.am 113 TRP113 -0.3022 + 1801 CA 4.8700 36.9690 8.6760 C.3 113 TRP113 0.1034 + 1802 C 3.3930 37.0950 9.0610 C.2 113 TRP113 0.2343 + 1803 O 2.9020 36.3740 9.9550 O.2 113 TRP113 -0.2738 + 1804 CB 5.1990 35.5670 8.1580 C.3 113 TRP113 0.0013 + 1805 CG 6.5300 35.3780 7.4940 C.ar 113 TRP113 -0.0201 + 1806 CD1 7.7440 34.9510 8.0160 C.ar 113 TRP113 0.0060 + 1807 CD2 6.8060 35.7470 6.1280 C.ar 113 TRP113 0.0029 + 1808 NE1 8.7320 34.9790 7.0760 N.ar 113 TRP113 -0.3604 + 1809 CE2 8.1800 35.4630 5.8970 C.ar 113 TRP113 0.0467 + 1810 CE3 6.0170 36.2630 5.0970 C.ar 113 TRP113 -0.0523 + 1811 CZ2 8.7460 35.6850 4.6450 C.ar 113 TRP113 -0.0378 + 1812 CZ3 6.6240 36.4540 3.8460 C.ar 113 TRP113 -0.0611 + 1813 CH2 7.9650 36.1960 3.6180 C.ar 113 TRP113 -0.0598 + 1814 H 5.5570 36.7120 10.6930 H 113 TRP113 0.1495 + 1815 HA 5.1380 37.6390 7.8590 H 113 TRP113 0.0598 + 1816 HB2 5.1840 34.8600 8.9870 H 113 TRP113 0.0337 + 1817 HB3 4.4580 35.2700 7.4150 H 113 TRP113 0.0337 + 1818 HD1 7.8110 34.6510 9.0510 H 113 TRP113 0.0810 + 1819 HE1 9.6650 34.6750 7.3150 H 113 TRP113 0.1653 + 1820 HE3 4.9790 36.5000 5.2780 H 113 TRP113 0.0624 + 1821 HZ2 9.7890 35.4600 4.4760 H 113 TRP113 0.0638 + 1822 HZ3 6.0410 36.8160 3.0120 H 113 TRP113 0.0618 + 1823 HH2 8.4040 36.3890 2.6500 H 113 TRP113 0.0618 + 1824 N 2.6890 37.9520 8.3440 N.am 114 ILE114 -0.3022 + 1825 CA 1.2620 38.1910 8.4810 C.3 114 ILE114 0.1020 + 1826 C 0.6420 37.2310 7.4250 C.2 114 ILE114 0.2342 + 1827 O 0.8740 37.4610 6.2450 O.2 114 ILE114 -0.2738 + 1828 CB 0.8130 39.6650 8.2370 C.3 114 ILE114 -0.0171 + 1829 CG1 1.2040 40.5080 9.4730 C.3 114 ILE114 -0.0512 + 1830 CG2 -0.7540 39.7330 8.0520 C.3 114 ILE114 -0.0603 + 1831 CD1 1.7360 41.9020 9.1720 C.3 114 ILE114 -0.0650 + 1832 H 3.1420 38.5060 7.6320 H 114 ILE114 0.1495 + 1833 HA 0.9530 37.9740 9.5040 H 114 ILE114 0.0597 + 1834 HB 1.3250 40.0610 7.3600 H 114 ILE114 0.0321 + 1835 HG12 0.3310 40.6430 10.1120 H 114 ILE114 0.0266 + 1836 HG13 1.9860 39.9940 10.0310 H 114 ILE114 0.0266 + 1837 HG21 -1.0560 40.7670 7.8820 H 114 ILE114 0.0233 + 1838 HG22 -1.0460 39.1250 7.1960 H 114 ILE114 0.0233 + 1839 HG23 -1.2430 39.3550 8.9500 H 114 ILE114 0.0233 + 1840 HD11 1.9800 42.4080 10.1060 H 114 ILE114 0.0230 + 1841 HD12 2.6320 41.8240 8.5570 H 114 ILE114 0.0230 + 1842 HD13 0.9770 42.4730 8.6370 H 114 ILE114 0.0230 + 1843 N -0.0570 36.2110 7.8480 N.am 115 VAL115 -0.3022 + 1844 CA -0.6430 35.2590 6.8930 C.3 115 VAL115 0.1017 + 1845 C -2.1350 35.3840 6.6430 C.2 115 VAL115 0.2340 + 1846 O -2.6120 34.5470 5.8560 O.2 115 VAL115 -0.2738 + 1847 CB -0.1250 33.8630 7.2420 C.3 115 VAL115 -0.0197 + 1848 CG1 1.4140 33.8190 7.4340 C.3 115 VAL115 -0.0605 + 1849 CG2 -0.7420 33.3960 8.5510 C.3 115 VAL115 -0.0605 + 1850 H -0.1980 36.0720 8.8380 H 115 VAL115 0.1495 + 1851 HA -0.0220 35.2120 5.9990 H 115 VAL115 0.0597 + 1852 HB -0.3630 33.1740 6.4320 H 115 VAL115 0.0318 + 1853 HG11 1.7210 32.8020 7.6800 H 115 VAL115 0.0233 + 1854 HG12 1.9050 34.1340 6.5130 H 115 VAL115 0.0233 + 1855 HG13 1.6990 34.4900 8.2440 H 115 VAL115 0.0233 + 1856 HG21 -0.3690 32.4010 8.7940 H 115 VAL115 0.0233 + 1857 HG22 -0.4730 34.0890 9.3480 H 115 VAL115 0.0233 + 1858 HG23 -1.8270 33.3620 8.4500 H 115 VAL115 0.0233 + 1859 N -2.8360 36.3660 7.1920 N.am 116 GLY116 -0.3052 + 1860 CA -4.2480 36.5780 6.8490 C.3 116 GLY116 0.0882 + 1861 C -5.0140 36.9120 8.1210 C.2 116 GLY116 0.2306 + 1862 O -4.3740 36.8300 9.1950 O.2 116 GLY116 -0.2741 + 1863 H -2.4000 36.9860 7.8600 H 116 GLY116 0.1492 + 1864 HA2 -4.3310 37.4020 6.1400 H 116 GLY116 0.0558 + 1865 HA3 -4.6530 35.6710 6.4000 H 116 GLY116 0.0558 + 1866 N -6.2560 37.2830 8.0780 N.am 117 GLY117 -0.3054 + 1867 CA -7.0580 37.4550 6.8360 C.3 117 GLY117 0.0882 + 1868 C -7.1580 38.9040 6.4280 C.2 117 GLY117 0.2308 + 1869 O -6.2920 39.7390 6.7150 O.2 117 GLY117 -0.2741 + 1870 H -6.7540 37.4800 8.9340 H 117 GLY117 0.1492 + 1871 HA2 -6.5900 36.9030 6.0210 H 117 GLY117 0.0558 + 1872 HA3 -8.0670 37.0760 6.9990 H 117 GLY117 0.0558 + 1873 N -8.2920 39.2350 5.7850 N.am 118 SER118 -0.3008 + 1874 CA -8.4870 40.5750 5.2310 C.3 118 SER118 0.1226 + 1875 C -8.2540 41.7570 6.1620 C.2 118 SER118 0.2363 + 1876 O -7.5200 42.6810 5.7150 O.2 118 SER118 -0.2737 + 1877 CB -9.8510 40.7460 4.5630 C.3 118 SER118 0.0711 + 1878 OG -10.6960 39.9000 5.2790 O.3 118 SER118 -0.3927 + 1879 H -9.0290 38.5530 5.6770 H 118 SER118 0.1496 + 1880 HA -7.8980 40.6810 4.3200 H 118 SER118 0.0618 + 1881 HB2 -10.1630 41.7880 4.6340 H 118 SER118 0.0580 + 1882 HB3 -9.7810 40.4590 3.5140 H 118 SER118 0.0580 + 1883 HG -11.5830 39.9510 4.9160 H 118 SER118 0.2095 + 1884 N -8.8300 41.6090 7.3380 N.am 119 SER119 -0.3005 + 1885 CA -8.6650 42.7090 8.3250 C.3 119 SER119 0.1226 + 1886 C -7.2410 42.8630 8.8090 C.2 119 SER119 0.2362 + 1887 O -6.8590 44.0190 8.9580 O.2 119 SER119 -0.2737 + 1888 CB -9.7260 42.6830 9.4000 C.3 119 SER119 0.0711 + 1889 OG -9.4080 41.9100 10.5290 O.3 119 SER119 -0.3927 + 1890 H -9.3590 40.7720 7.5400 H 119 SER119 0.1496 + 1891 HA -9.1780 43.6010 7.9650 H 119 SER119 0.0618 + 1892 HB2 -9.9070 43.6970 9.7570 H 119 SER119 0.0580 + 1893 HB3 -10.6490 42.2720 8.9910 H 119 SER119 0.0580 + 1894 HG -10.1320 41.9490 11.1580 H 119 SER119 0.2095 + 1895 N -6.4910 41.7780 8.9600 N.am 120 VAL120 -0.3022 + 1896 CA -5.1010 41.8940 9.4220 C.3 120 VAL120 0.1017 + 1897 C -4.2720 42.5510 8.3400 C.2 120 VAL120 0.2342 + 1898 O -3.4300 43.3770 8.6020 O.2 120 VAL120 -0.2738 + 1899 CB -4.6010 40.5170 9.8450 C.3 120 VAL120 -0.0197 + 1900 CG1 -3.2140 40.4750 10.4460 C.3 120 VAL120 -0.0605 + 1901 CG2 -5.6440 39.9820 10.7940 C.3 120 VAL120 -0.0605 + 1902 H -6.8750 40.8660 8.7570 H 120 VAL120 0.1495 + 1903 HA -5.0780 42.4170 10.3780 H 120 VAL120 0.0597 + 1904 HB -4.6520 39.8350 8.9960 H 120 VAL120 0.0318 + 1905 HG11 -2.9630 39.4480 10.7090 H 120 VAL120 0.0233 + 1906 HG12 -2.4920 40.8510 9.7210 H 120 VAL120 0.0233 + 1907 HG13 -3.1860 41.0960 11.3410 H 120 VAL120 0.0233 + 1908 HG21 -5.3480 38.9910 11.1390 H 120 VAL120 0.0233 + 1909 HG22 -5.7350 40.6520 11.6490 H 120 VAL120 0.0233 + 1910 HG23 -6.6030 39.9160 10.2810 H 120 VAL120 0.0233 + 1911 N -4.5200 42.0840 7.1100 N.am 121 TYR121 -0.3022 + 1912 CA -3.7900 42.6120 5.9500 C.3 121 TYR121 0.1034 + 1913 C -3.9970 44.1300 5.8850 C.2 121 TYR121 0.2343 + 1914 O -2.9850 44.7730 5.6360 O.2 121 TYR121 -0.2738 + 1915 CB -4.2580 42.0020 4.6410 C.3 121 TYR121 -0.0007 + 1916 CG -3.8830 40.5550 4.4240 C.ar 121 TYR121 -0.0449 + 1917 CD1 -4.8350 39.7100 3.8770 C.ar 121 TYR121 -0.0551 + 1918 CD2 -2.5780 40.0950 4.6920 C.ar 121 TYR121 -0.0551 + 1919 CE1 -4.4980 38.3620 3.5810 C.ar 121 TYR121 -0.0199 + 1920 CE2 -2.1970 38.7890 4.3960 C.ar 121 TYR121 -0.0199 + 1921 CZ -3.2110 37.9390 3.8760 C.ar 121 TYR121 0.1169 + 1922 OH -2.8200 36.6920 3.5570 O.3 121 TYR121 -0.5068 + 1923 H -5.2140 41.3630 6.9740 H 121 TYR121 0.1495 + 1924 HA -2.7300 42.3810 6.0520 H 121 TYR121 0.0598 + 1925 HB2 -5.3460 42.0480 4.5870 H 121 TYR121 0.0336 + 1926 HB3 -3.8290 42.5580 3.8070 H 121 TYR121 0.0336 + 1927 HD1 -5.8310 40.0760 3.6760 H 121 TYR121 0.0621 + 1928 HD2 -1.8510 40.7600 5.1350 H 121 TYR121 0.0621 + 1929 HE1 -5.2340 37.7050 3.1410 H 121 TYR121 0.0654 + 1930 HE2 -1.1780 38.4720 4.5650 H 121 TYR121 0.0654 + 1931 HH -1.9080 36.5630 3.8280 H 121 TYR121 0.2921 + 1932 N -5.2510 44.4840 6.1000 N.am 122 LYS122 -0.3025 + 1933 CA -5.5860 45.9520 6.1070 C.3 122 LYS122 0.0994 + 1934 C -4.7760 46.6820 7.1640 C.2 122 LYS122 0.2339 + 1935 O -4.1040 47.7000 6.8860 O.2 122 LYS122 -0.2738 + 1936 CB -7.0160 46.1880 6.5360 C.3 122 LYS122 -0.0258 + 1937 CG -8.0840 46.2630 5.4520 C.3 122 LYS122 -0.0461 + 1938 CD -7.9820 45.1280 4.4430 C.3 122 LYS122 -0.0126 + 1939 CE -9.3480 44.9470 3.7680 C.3 122 LYS122 -0.0354 + 1940 NZ -10.3430 44.7110 4.8550 N.4 122 LYS122 0.2185 + 1941 H -5.9560 43.7770 6.2540 H 122 LYS122 0.1495 + 1942 HA -5.2690 46.4020 5.1660 H 122 LYS122 0.0594 + 1943 HB2 -7.3370 45.3800 7.1940 H 122 LYS122 0.0288 + 1944 HB3 -7.0850 47.1370 7.0670 H 122 LYS122 0.0288 + 1945 HG2 -9.0720 46.2130 5.9100 H 122 LYS122 0.0268 + 1946 HG3 -7.9840 47.2020 4.9070 H 122 LYS122 0.0268 + 1947 HD2 -7.2290 45.3730 3.6940 H 122 LYS122 0.0317 + 1948 HD3 -7.6980 44.2090 4.9560 H 122 LYS122 0.0317 + 1949 HE2 -9.5980 45.8470 3.2060 H 122 LYS122 0.0813 + 1950 HE3 -9.3090 44.0940 3.0900 H 122 LYS122 0.0813 + 1951 HZ1 -11.2600 44.5860 4.4510 H 122 LYS122 0.1994 + 1952 HZ2 -10.0870 43.8820 5.3720 H 122 LYS122 0.1994 + 1953 HZ3 -10.3560 45.5050 5.4790 H 122 LYS122 0.1994 + 1954 N -4.8490 46.1190 8.3600 N.am 123 GLU123 -0.3025 + 1955 CA -4.1630 46.6580 9.5450 C.3 123 GLU123 0.0997 + 1956 C -2.6960 46.9250 9.2030 C.2 123 GLU123 0.2339 + 1957 O -2.1490 48.0180 9.4090 O.2 123 GLU123 -0.2738 + 1958 CB -4.0970 45.7550 10.7770 C.3 123 GLU123 -0.0209 + 1959 CG -5.0990 45.8720 11.8810 C.3 123 GLU123 -0.0111 + 1960 CD -5.0670 45.2090 13.2140 C.2 123 GLU123 0.0418 + 1961 OE1 -5.7270 44.2070 13.5350 O.co2 123 GLU123 -0.5498 + 1962 OE2 -4.3590 45.7800 14.0640 O.co2 123 GLU123 -0.5498 + 1963 H -5.3950 45.2790 8.4900 H 123 GLU123 0.1495 + 1964 HA -4.6160 47.6090 9.8260 H 123 GLU123 0.0595 + 1965 HB2 -4.1850 44.7130 10.4690 H 123 GLU123 0.0291 + 1966 HB3 -3.1450 45.9040 11.2870 H 123 GLU123 0.0291 + 1967 HG2 -5.1740 46.9130 12.1950 H 123 GLU123 0.0325 + 1968 HG3 -6.0710 45.5280 11.5280 H 123 GLU123 0.0325 + 1969 N -2.0800 45.8600 8.6940 N.am 124 ALA124 -0.3027 + 1970 CA -0.6660 45.9080 8.3400 C.3 124 ALA124 0.0966 + 1971 C -0.2760 46.9080 7.2720 C.2 124 ALA124 0.2337 + 1972 O 0.7720 47.5860 7.4430 O.2 124 ALA124 -0.2738 + 1973 CB -0.1740 44.4890 8.0600 C.3 124 ALA124 -0.0381 + 1974 H -2.5930 45.0020 8.5480 H 124 ALA124 0.1495 + 1975 HA -0.0660 45.9890 9.2470 H 124 ALA124 0.0592 + 1976 HB1 0.8830 44.5160 7.7940 H 124 ALA124 0.0252 + 1977 HB2 -0.3090 43.8750 8.9500 H 124 ALA124 0.0252 + 1978 HB3 -0.7450 44.0620 7.2350 H 124 ALA124 0.0252 + 1979 N -0.9930 47.0460 6.1820 N.am 125 MET125 -0.3025 + 1980 CA -0.6300 47.9230 5.0660 C.3 125 MET125 0.1002 + 1981 C -0.6060 49.4300 5.2720 C.2 125 MET125 0.2340 + 1982 O -0.0950 50.2770 4.5270 O.2 125 MET125 -0.2738 + 1983 CB -1.7160 47.7520 4.0070 C.3 125 MET125 -0.0169 + 1984 CG -1.2400 46.8240 2.9120 C.3 125 MET125 -0.0044 + 1985 SD -2.8380 46.5470 2.0300 S.3 125 MET125 -0.1641 + 1986 CE -2.5070 44.9180 1.3680 C.3 125 MET125 -0.0181 + 1987 H -1.8540 46.5290 6.0750 H 125 MET125 0.1495 + 1988 HA 0.4060 47.7400 4.7820 H 125 MET125 0.0595 + 1989 HB2 -2.6100 47.3300 4.4670 H 125 MET125 0.0296 + 1990 HB3 -1.9560 48.7220 3.5720 H 125 MET125 0.0296 + 1991 HG2 -0.4810 47.3270 2.3130 H 125 MET125 0.0377 + 1992 HG3 -0.8140 45.9250 3.3570 H 125 MET125 0.0377 + 1993 HE1 -3.3690 44.5760 0.7960 H 125 MET125 0.0340 + 1994 HE2 -1.6330 44.9600 0.7180 H 125 MET125 0.0340 + 1995 HE3 -2.3170 44.2240 2.1870 H 125 MET125 0.0340 + 1996 N -1.2780 49.7260 6.3320 N.am 126 ASN126 -0.3020 + 1997 CA -1.5950 51.0760 6.8430 C.3 126 ASN126 0.1076 + 1998 C -0.8570 51.2110 8.1530 C.2 126 ASN126 0.2344 + 1999 O -1.3050 51.9120 9.0630 O.2 126 ASN126 -0.2737 + 2000 CB -3.0830 50.8060 6.7780 C.3 126 ASN126 0.0506 + 2001 CG -4.2560 51.6320 7.0880 C.2 126 ASN126 0.2127 + 2002 OD1 -4.2270 52.8680 6.8970 O.2 126 ASN126 -0.2760 + 2003 ND2 -5.2930 50.9250 7.5530 N.am 126 ASN126 -0.3293 + 2004 H -1.6520 48.9910 6.9140 H 126 ASN126 0.1495 + 2005 HA -1.3330 51.8200 6.0910 H 126 ASN126 0.0599 + 2006 HB2 -3.3630 50.5570 5.7550 H 126 ASN126 0.0381 + 2007 HB3 -3.3310 49.9720 7.4350 H 126 ASN126 0.0381 + 2008 HD22 -6.1540 51.3930 7.7990 H 126 ASN126 0.1449 + 2009 HD21 -5.2150 49.9240 7.6580 H 126 ASN126 0.1449 + 2010 N 0.2460 50.5020 8.2550 N.am 127 HIS127 -0.3021 + 2011 CA 1.1210 50.4650 9.4430 C.3 127 HIS127 0.1050 + 2012 C 2.4470 51.0620 8.9650 C.2 127 HIS127 0.2369 + 2013 O 2.9060 50.7660 7.8590 O.2 127 HIS127 -0.2735 + 2014 CB 1.3280 49.0890 10.0860 C.3 127 HIS127 0.0160 + 2015 CG 2.3480 49.0490 11.1830 C.ar 127 HIS127 0.0375 + 2016 ND1 2.0220 49.0510 12.5270 N.ar 127 HIS127 -0.3481 + 2017 CD2 3.6980 49.0100 11.1080 C.ar 127 HIS127 0.0485 + 2018 CE1 3.1480 48.9970 13.2290 C.ar 127 HIS127 0.0935 + 2019 NE2 4.1730 48.9890 12.3970 N.ar 127 HIS127 -0.2440 + 2020 H 0.5500 49.9270 7.4820 H 127 HIS127 0.1495 + 2021 HA 0.6480 51.0100 10.2600 H 127 HIS127 0.0598 + 2022 HB2 0.3890 48.7460 10.5210 H 127 HIS127 0.0351 + 2023 HB3 1.6580 48.3790 9.3280 H 127 HIS127 0.0351 + 2024 HD1 1.0540 49.0900 12.8120 H 127 HIS127 0.1665 + 2025 HD2 4.1850 49.0010 10.1440 H 127 HIS127 0.0848 + 2026 HE1 3.1110 48.9680 14.3080 H 127 HIS127 0.1027 + 2027 N 2.9710 51.9400 9.8040 N.am 128 PRO128 -0.2884 + 2028 CA 4.2080 52.6630 9.4800 C.3 128 PRO128 0.1023 + 2029 C 5.4040 51.7470 9.3510 C.2 128 PRO128 0.2340 + 2030 O 5.5120 50.7950 10.1310 O.2 128 PRO128 -0.2738 + 2031 CB 4.3270 53.6650 10.6460 C.3 128 PRO128 -0.0243 + 2032 CG 3.7040 52.8920 11.8000 C.3 128 PRO128 -0.0350 + 2033 CD 2.4430 52.3540 11.1200 C.3 128 PRO128 0.0156 + 2034 HA 4.0720 53.2200 8.5530 H 128 PRO128 0.0597 + 2035 HB2 5.3770 53.9060 10.8130 H 128 PRO128 0.0288 + 2036 HB3 3.7810 54.5760 10.4000 H 128 PRO128 0.0288 + 2037 HG2 4.3920 52.1140 12.1300 H 128 PRO128 0.0281 + 2038 HG3 3.5020 53.5730 12.6270 H 128 PRO128 0.0281 + 2039 HD3 1.6720 53.1120 10.9810 H 128 PRO128 0.0465 + 2040 HD2 2.0150 51.4900 11.6280 H 128 PRO128 0.0465 + 2041 N 6.2550 52.0750 8.3980 N.am 129 GLY129 -0.3052 + 2042 CA 7.4770 51.3010 8.2130 C.3 129 GLY129 0.0882 + 2043 C 7.5430 50.5810 6.8870 C.2 129 GLY129 0.2308 + 2044 O 6.6940 50.6860 5.9980 O.2 129 GLY129 -0.2741 + 2045 H 6.0600 52.8620 7.7960 H 129 GLY129 0.1492 + 2046 HA2 8.3400 51.9650 8.2650 H 129 GLY129 0.0558 + 2047 HA3 7.5520 50.5470 8.9960 H 129 GLY129 0.0558 + 2048 N 8.6230 49.8570 6.8200 N.am 130 HIS130 -0.3023 + 2049 CA 8.9980 49.0530 5.6500 C.3 130 HIS130 0.1047 + 2050 C 8.3170 47.6850 5.6820 C.2 130 HIS130 0.2343 + 2051 O 8.7610 46.7570 6.3880 O.2 130 HIS130 -0.2738 + 2052 CB 10.5330 48.8730 5.5100 C.3 130 HIS130 0.0160 + 2053 CG 10.9630 47.9260 4.4180 C.ar 130 HIS130 0.0375 + 2054 ND1 10.9810 48.1970 3.0710 N.ar 130 HIS130 -0.3481 + 2055 CD2 11.4370 46.6500 4.5380 C.ar 130 HIS130 0.0485 + 2056 CE1 11.4100 47.1410 2.4080 C.ar 130 HIS130 0.0935 + 2057 NE2 11.6850 46.1830 3.2660 N.ar 130 HIS130 -0.2440 + 2058 H 9.2600 49.8270 7.6030 H 130 HIS130 0.1495 + 2059 HA 8.7570 49.6010 4.7390 H 130 HIS130 0.0598 + 2060 HB2 10.9940 49.8360 5.2890 H 130 HIS130 0.0351 + 2061 HB3 10.9400 48.4820 6.4420 H 130 HIS130 0.0351 + 2062 HD1 10.6890 49.1030 2.7340 H 130 HIS130 0.1665 + 2063 HD2 11.5490 46.2050 5.5160 H 130 HIS130 0.0848 + 2064 HE1 11.4830 47.1730 1.3310 H 130 HIS130 0.1027 + 2065 N 7.3130 47.5180 4.8690 N.am 131 LEU131 -0.3025 + 2066 CA 6.5510 46.2940 4.6860 C.3 131 LEU131 0.0996 + 2067 C 6.7770 45.6230 3.3320 C.2 131 LEU131 0.2340 + 2068 O 6.8120 46.3690 2.3320 O.2 131 LEU131 -0.2738 + 2069 CB 5.0680 46.7730 4.7870 C.3 131 LEU131 -0.0236 + 2070 CG 4.0620 45.6330 4.5970 C.3 131 LEU131 -0.0446 + 2071 CD1 4.2180 44.6200 5.7290 C.3 131 LEU131 -0.0626 + 2072 CD2 2.6380 46.1690 4.5870 C.3 131 LEU131 -0.0626 + 2073 H 6.9990 48.2840 4.2910 H 131 LEU131 0.1495 + 2074 HA 6.8480 45.5640 5.4390 H 131 LEU131 0.0594 + 2075 HB2 4.8930 47.2110 5.7700 H 131 LEU131 0.0290 + 2076 HB3 4.8740 47.5200 4.0170 H 131 LEU131 0.0290 + 2077 HG 4.2360 45.1500 3.6350 H 131 LEU131 0.0296 + 2078 HD11 3.5020 43.8090 5.5930 H 131 LEU131 0.0232 + 2079 HD12 5.2300 44.2160 5.7190 H 131 LEU131 0.0232 + 2080 HD13 4.0330 45.1110 6.6850 H 131 LEU131 0.0232 + 2081 HD21 1.9390 45.3430 4.4510 H 131 LEU131 0.0232 + 2082 HD22 2.4300 46.6680 5.5340 H 131 LEU131 0.0232 + 2083 HD23 2.5230 46.8800 3.7690 H 131 LEU131 0.0232 + 2084 N 6.8930 44.3170 3.2720 N.am 132 LYS132 -0.3025 + 2085 CA 6.9970 43.6290 1.9730 C.3 132 LYS132 0.0994 + 2086 C 5.7170 42.8010 1.8330 C.2 132 LYS132 0.2339 + 2087 O 5.2110 42.3380 2.8760 O.2 132 LYS132 -0.2738 + 2088 CB 8.1740 42.6920 1.8710 C.3 132 LYS132 -0.0258 + 2089 CG 9.4900 43.5030 1.6560 C.3 132 LYS132 -0.0461 + 2090 CD 10.5570 42.3690 1.5490 C.3 132 LYS132 -0.0126 + 2091 CE 11.8110 42.8480 2.2760 C.3 132 LYS132 -0.0354 + 2092 NZ 11.7720 42.2790 3.6410 N.4 132 LYS132 0.2185 + 2093 H 6.9120 43.7720 4.1220 H 132 LYS132 0.1495 + 2094 HA 7.0540 44.3680 1.1740 H 132 LYS132 0.0594 + 2095 HB2 8.2580 42.1120 2.7900 H 132 LYS132 0.0288 + 2096 HB3 8.0290 42.0160 1.0280 H 132 LYS132 0.0288 + 2097 HG2 9.4070 44.0970 0.7460 H 132 LYS132 0.0268 + 2098 HG3 9.6530 44.1640 2.5070 H 132 LYS132 0.0268 + 2099 HD2 10.1710 41.4610 2.0130 H 132 LYS132 0.0317 + 2100 HD3 10.7770 42.1740 0.4990 H 132 LYS132 0.0317 + 2101 HE2 12.6960 42.5010 1.7420 H 132 LYS132 0.0813 + 2102 HE3 11.8150 43.9370 2.3160 H 132 LYS132 0.0813 + 2103 HZ1 12.5900 42.5760 4.1540 H 132 LYS132 0.1994 + 2104 HZ2 10.9420 42.6010 4.1170 H 132 LYS132 0.1994 + 2105 HZ3 11.7580 41.2710 3.5860 H 132 LYS132 0.1994 + 2106 N 5.2140 42.6670 0.6440 N.am 133 LEU133 -0.3025 + 2107 CA 4.0020 41.8890 0.3660 C.3 133 LEU133 0.0996 + 2108 C 4.4590 40.7730 -0.6110 C.2 133 LEU133 0.2340 + 2109 O 4.9500 41.0960 -1.7230 O.2 133 LEU133 -0.2738 + 2110 CB 2.9740 42.8130 -0.2820 C.3 133 LEU133 -0.0236 + 2111 CG 1.8030 43.4870 0.3850 C.3 133 LEU133 -0.0446 + 2112 CD1 2.0910 44.0190 1.7750 C.3 133 LEU133 -0.0626 + 2113 CD2 1.2210 44.5440 -0.5320 C.3 133 LEU133 -0.0626 + 2114 H 5.6600 43.1110 -0.1460 H 133 LEU133 0.1495 + 2115 HA 3.6210 41.4640 1.2950 H 133 LEU133 0.0594 + 2116 HB2 3.4800 43.6840 -0.6990 H 133 LEU133 0.0290 + 2117 HB3 2.4550 42.2790 -1.0780 H 133 LEU133 0.0290 + 2118 HG 0.9370 42.8250 0.3560 H 133 LEU133 0.0296 + 2119 HD11 1.1930 44.4870 2.1790 H 133 LEU133 0.0232 + 2120 HD12 2.3940 43.1970 2.4240 H 133 LEU133 0.0232 + 2121 HD13 2.8930 44.7560 1.7240 H 133 LEU133 0.0232 + 2122 HD21 0.3750 45.0260 -0.0410 H 133 LEU133 0.0232 + 2123 HD22 1.9830 45.2900 -0.7570 H 133 LEU133 0.0232 + 2124 HD23 0.8860 44.0770 -1.4580 H 133 LEU133 0.0232 + 2125 N 4.3090 39.5710 -0.2290 N.am 134 PHE134 -0.3022 + 2126 CA 4.6400 38.3930 -1.0350 C.3 134 PHE134 0.1034 + 2127 C 3.2960 37.9610 -1.5970 C.2 134 PHE134 0.2343 + 2128 O 2.4850 37.4320 -0.8290 O.2 134 PHE134 -0.2738 + 2129 CB 5.3240 37.2990 -0.2120 C.3 134 PHE134 -0.0007 + 2130 CG 6.7410 37.6990 0.1250 C.ar 134 PHE134 -0.0451 + 2131 CD1 6.9990 38.5850 1.1920 C.ar 134 PHE134 -0.0585 + 2132 CD2 7.7560 37.1830 -0.6670 C.ar 134 PHE134 -0.0585 + 2133 CE1 8.3130 38.9730 1.4420 C.ar 134 PHE134 -0.0615 + 2134 CE2 9.1070 37.5710 -0.3940 C.ar 134 PHE134 -0.0615 + 2135 CZ 9.3590 38.4300 0.6840 C.ar 134 PHE134 -0.0617 + 2136 H 3.9380 39.3760 0.6900 H 134 PHE134 0.1495 + 2137 HA 5.3750 38.6650 -1.7920 H 134 PHE134 0.0598 + 2138 HB2 4.7710 37.1410 0.7140 H 134 PHE134 0.0336 + 2139 HB3 5.3450 36.3720 -0.7850 H 134 PHE134 0.0336 + 2140 HD1 6.1840 38.9510 1.7990 H 134 PHE134 0.0620 + 2141 HD2 7.5200 36.5020 -1.4720 H 134 PHE134 0.0620 + 2142 HE1 8.5250 39.6920 2.2200 H 134 PHE134 0.0618 + 2143 HE2 9.9110 37.2020 -1.0140 H 134 PHE134 0.0618 + 2144 HZ 10.3830 38.6710 0.9260 H 134 PHE134 0.0618 + 2145 N 3.0560 38.1590 -2.8650 N.am 135 VAL135 -0.3022 + 2146 CA 1.7680 37.8810 -3.4730 C.3 135 VAL135 0.1017 + 2147 C 1.7550 36.7830 -4.5320 C.2 135 VAL135 0.2343 + 2148 O 2.4980 36.9400 -5.4790 O.2 135 VAL135 -0.2738 + 2149 CB 1.2840 39.2560 -4.0400 C.3 135 VAL135 -0.0197 + 2150 CG1 -0.1640 39.1110 -4.5680 C.3 135 VAL135 -0.0605 + 2151 CG2 1.2580 40.4160 -3.0760 C.3 135 VAL135 -0.0605 + 2152 H 3.7830 38.5200 -3.4660 H 135 VAL135 0.1495 + 2153 HA 1.0420 37.6440 -2.6950 H 135 VAL135 0.0597 + 2154 HB 1.9410 39.5660 -4.8530 H 135 VAL135 0.0318 + 2155 HG11 -0.5040 40.0680 -4.9640 H 135 VAL135 0.0233 + 2156 HG12 -0.1900 38.3610 -5.3590 H 135 VAL135 0.0233 + 2157 HG13 -0.8190 38.8020 -3.7540 H 135 VAL135 0.0233 + 2158 HG21 0.9050 41.3090 -3.5910 H 135 VAL135 0.0233 + 2159 HG22 0.5880 40.1860 -2.2480 H 135 VAL135 0.0233 + 2160 HG23 2.2630 40.5920 -2.6920 H 135 VAL135 0.0233 + 2161 N 0.9630 35.7590 -4.4020 N.am 136 THR136 -0.3003 + 2162 CA 0.7560 34.6930 -5.3400 C.3 136 THR136 0.1252 + 2163 C -0.4710 35.1010 -6.1920 C.2 136 THR136 0.2365 + 2164 O -1.5940 35.0400 -5.6840 O.2 136 THR136 -0.2737 + 2165 CB 0.5900 33.2580 -4.7400 C.3 136 THR136 0.0792 + 2166 OG1 1.7370 33.0110 -3.9010 O.3 136 THR136 -0.3897 + 2167 CG2 0.5000 32.1540 -5.8820 C.3 136 THR136 -0.0367 + 2168 H 0.4070 35.6530 -3.5650 H 136 THR136 0.1496 + 2169 HA 1.6740 34.5190 -5.9010 H 136 THR136 0.0621 + 2170 HB -0.3340 33.2090 -4.1650 H 136 THR136 0.0614 + 2171 HG1 1.6680 32.1350 -3.5140 H 136 THR136 0.2099 + 2172 HG21 0.3850 31.1700 -5.4280 H 136 THR136 0.0255 + 2173 HG22 -0.3580 32.3610 -6.5210 H 136 THR136 0.0255 + 2174 HG23 1.4110 32.1740 -6.4800 H 136 THR136 0.0255 + 2175 N -0.2560 35.4530 -7.4360 N.am 137 ARG137 -0.3024 + 2176 CA -1.4090 35.8340 -8.3220 C.3 137 ARG137 0.0995 + 2177 C -1.9760 34.6100 -9.0080 C.2 137 ARG137 0.2340 + 2178 O -1.2800 34.1010 -9.8760 O.2 137 ARG137 -0.2738 + 2179 CB -0.8230 36.7350 -9.4360 C.3 137 ARG137 -0.0231 + 2180 CG -0.2820 38.0170 -8.8760 C.3 137 ARG137 -0.0201 + 2181 CD -1.4730 38.8410 -8.4760 C.3 137 ARG137 0.0646 + 2182 NE -0.9970 40.2180 -8.3790 N.pl3 137 ARG137 -0.2787 + 2183 CZ -1.7790 41.1560 -7.8810 C.cat 137 ARG137 0.3410 + 2184 NH1 -1.2930 42.3610 -7.5730 N.pl3 137 ARG137 -0.2919 + 2185 NH2 -3.0570 40.8560 -7.5990 N.pl3 137 ARG137 -0.2919 + 2186 H 0.6860 35.4690 -7.8010 H 137 ARG137 0.1495 + 2187 HA -2.2240 36.2220 -7.7110 H 137 ARG137 0.0594 + 2188 HB2 -0.0120 36.2090 -9.9400 H 137 ARG137 0.0289 + 2189 HB3 -1.6040 36.9760 -10.1580 H 137 ARG137 0.0289 + 2190 HG2 0.3490 37.8000 -8.0140 H 137 ARG137 0.0296 + 2191 HG3 0.3070 38.5270 -9.6380 H 137 ARG137 0.0296 + 2192 HD2 -2.2520 38.7470 -9.2330 H 137 ARG137 0.0655 + 2193 HD3 -1.8540 38.4880 -7.5180 H 137 ARG137 0.0655 + 2194 HE -0.0660 40.4510 -8.6940 H 137 ARG137 0.2578 + 2195 HH12 -1.9040 43.0700 -7.1920 H 137 ARG137 0.2545 + 2196 HH11 -0.3150 42.5640 -7.7210 H 137 ARG137 0.2545 + 2197 HH22 -3.6690 41.5630 -7.2170 H 137 ARG137 0.2545 + 2198 HH21 -3.4060 39.9240 -7.7690 H 137 ARG137 0.2545 + 2199 N -3.1460 34.0770 -8.6550 N.am 138 ILE138 -0.3022 + 2200 CA -3.7460 32.8970 -9.2970 C.3 138 ILE138 0.1020 + 2201 C -4.5190 33.4400 -10.4990 C.2 138 ILE138 0.2342 + 2202 O -5.3850 34.2680 -10.2110 O.2 138 ILE138 -0.2738 + 2203 CB -4.6180 32.1910 -8.2240 C.3 138 ILE138 -0.0171 + 2204 CG1 -3.5740 31.6970 -7.1740 C.3 138 ILE138 -0.0512 + 2205 CG2 -5.5250 31.1160 -8.8800 C.3 138 ILE138 -0.0603 + 2206 CD1 -4.1010 31.0690 -5.8980 C.3 138 ILE138 -0.0650 + 2207 H -3.6800 34.4860 -7.9020 H 138 ILE138 0.1495 + 2208 HA -2.9610 32.1890 -9.5630 H 138 ILE138 0.0597 + 2209 HB -5.3960 32.8730 -7.8810 H 138 ILE138 0.0321 + 2210 HG12 -2.9360 30.9360 -7.6250 H 138 ILE138 0.0266 + 2211 HG13 -2.9610 32.5370 -6.8470 H 138 ILE138 0.0266 + 2212 HG21 -6.1290 30.6320 -8.1120 H 138 ILE138 0.0233 + 2213 HG22 -6.1800 31.5900 -9.6120 H 138 ILE138 0.0233 + 2214 HG23 -4.9040 30.3710 -9.3770 H 138 ILE138 0.0233 + 2215 HD11 -3.2640 30.7740 -5.2650 H 138 ILE138 0.0230 + 2216 HD12 -4.7210 31.7910 -5.3670 H 138 ILE138 0.0230 + 2217 HD13 -4.6970 30.1900 -6.1440 H 138 ILE138 0.0230 + 2218 N -4.0560 33.0970 -11.6920 N.am 139 MET139 -0.3024 + 2219 CA -4.6900 33.7200 -12.9140 C.3 139 MET139 0.1002 + 2220 C -5.9890 33.1170 -13.3780 C.2 139 MET139 0.2340 + 2221 O -6.1760 32.5710 -14.4730 O.2 139 MET139 -0.2738 + 2222 CB -3.5300 33.6540 -13.9480 C.3 139 MET139 -0.0169 + 2223 CG -2.3880 34.5630 -13.4800 C.3 139 MET139 -0.0044 + 2224 SD -0.9030 34.2460 -14.5640 S.3 139 MET139 -0.1641 + 2225 CE -1.6660 34.3290 -16.1720 C.3 139 MET139 -0.0181 + 2226 H -3.2980 32.4340 -11.7680 H 139 MET139 0.1495 + 2227 HA -4.8060 34.7920 -12.7570 H 139 MET139 0.0595 + 2228 HB2 -3.1720 32.6280 -14.0280 H 139 MET139 0.0296 + 2229 HB3 -3.8900 33.9890 -14.9210 H 139 MET139 0.0296 + 2230 HG2 -2.6950 35.6050 -13.5640 H 139 MET139 0.0377 + 2231 HG3 -2.1460 34.3380 -12.4410 H 139 MET139 0.0377 + 2232 HE1 -0.9130 34.1600 -16.9410 H 139 MET139 0.0340 + 2233 HE2 -2.4390 33.5650 -16.2480 H 139 MET139 0.0340 + 2234 HE3 -2.1130 35.3130 -16.3120 H 139 MET139 0.0340 + 2235 N -7.0200 33.2260 -12.5660 N.am 140 GLN140 -0.3025 + 2236 CA -8.3710 32.7370 -12.7900 C.3 140 GLN140 0.0999 + 2237 C -9.2340 33.4010 -11.6740 C.2 140 GLN140 0.2340 + 2238 O -8.7680 33.7100 -10.5940 O.2 140 GLN140 -0.2738 + 2239 CB -8.5590 31.2490 -12.6560 C.3 140 GLN140 -0.0177 + 2240 CG -8.1560 30.3420 -13.7810 C.3 140 GLN140 0.0259 + 2241 CD -8.6160 28.9000 -13.5880 C.2 140 GLN140 0.2106 + 2242 OE1 -9.5880 28.5510 -12.9560 O.2 140 GLN140 -0.2760 + 2243 NE2 -7.7850 28.0530 -14.1850 N.am 140 GLN140 -0.3293 + 2244 H -6.9150 33.6920 -11.6760 H 140 GLN140 0.1495 + 2245 HA -8.7210 33.0710 -13.7670 H 140 GLN140 0.0595 + 2246 HB2 -7.9850 30.8850 -11.8040 H 140 GLN140 0.0292 + 2247 HB3 -9.6150 31.0280 -12.5030 H 140 GLN140 0.0292 + 2248 HG2 -8.5910 30.7030 -14.7130 H 140 GLN140 0.0359 + 2249 HG3 -7.0700 30.3310 -13.8680 H 140 GLN140 0.0359 + 2250 HE22 -7.9610 27.0590 -14.1430 H 140 GLN140 0.1449 + 2251 HE21 -6.9780 28.4030 -14.6810 H 140 GLN140 0.1449 + 2252 N -10.4890 33.5080 -12.0620 N.am 141 ASP141 -0.3021 + 2253 CA -11.5050 34.0480 -11.1890 C.3 141 ASP141 0.1045 + 2254 C -12.0750 32.8770 -10.3640 C.2 141 ASP141 0.2343 + 2255 O -12.3450 31.7810 -10.9130 O.2 141 ASP141 -0.2738 + 2256 CB -12.7060 34.6860 -11.9090 C.3 141 ASP141 0.0138 + 2257 CG -12.3620 36.0030 -12.5260 C.2 141 ASP141 0.0440 + 2258 OD1 -13.0650 36.3360 -13.5040 O.co2 141 ASP141 -0.5497 + 2259 OD2 -11.3840 36.6580 -12.1670 O.co2 141 ASP141 -0.5497 + 2260 H -10.7580 33.2090 -12.9880 H 141 ASP141 0.1495 + 2261 HA -11.0530 34.7670 -10.5060 H 141 ASP141 0.0598 + 2262 HB2 -13.0500 34.0210 -12.7020 H 141 ASP141 0.0348 + 2263 HB3 -13.5140 34.8480 -11.1950 H 141 ASP141 0.0348 + 2264 N -12.3830 33.2070 -9.0890 N.am 142 PHE142 -0.3022 + 2265 CA -13.0040 32.1590 -8.2710 C.3 142 PHE142 0.1034 + 2266 C -14.0250 32.8130 -7.3080 C.2 142 PHE142 0.2343 + 2267 O -13.6910 33.8780 -6.7670 O.2 142 PHE142 -0.2738 + 2268 CB -12.0720 31.2340 -7.4390 C.3 142 PHE142 -0.0007 + 2269 CG -11.1020 30.3620 -8.1510 C.ar 142 PHE142 -0.0451 + 2270 CD1 -11.4740 29.0300 -8.4340 C.ar 142 PHE142 -0.0585 + 2271 CD2 -9.8630 30.8500 -8.5820 C.ar 142 PHE142 -0.0585 + 2272 CE1 -10.6840 28.1550 -9.1440 C.ar 142 PHE142 -0.0615 + 2273 CE2 -9.0370 29.9390 -9.2750 C.ar 142 PHE142 -0.0615 + 2274 CZ -9.4230 28.6310 -9.5390 C.ar 142 PHE142 -0.0617 + 2275 H -12.1840 34.1360 -8.7460 H 142 PHE142 0.1495 + 2276 HA -13.4540 31.4090 -8.9210 H 142 PHE142 0.0598 + 2277 HB2 -11.4570 31.8400 -6.7740 H 142 PHE142 0.0336 + 2278 HB3 -12.6760 30.5450 -6.8480 H 142 PHE142 0.0336 + 2279 HD1 -12.4230 28.6490 -8.0880 H 142 PHE142 0.0620 + 2280 HD2 -9.5850 31.8740 -8.3790 H 142 PHE142 0.0620 + 2281 HE1 -11.0450 27.1620 -9.3690 H 142 PHE142 0.0618 + 2282 HE2 -8.0630 30.2500 -9.6230 H 142 PHE142 0.0618 + 2283 HZ -8.7370 27.9770 -10.0560 H 142 PHE142 0.0618 + 2284 N -15.1430 32.1700 -7.1560 N.am 143 GLU143 -0.3025 + 2285 CA -16.1630 32.6960 -6.1960 C.3 143 GLU143 0.0997 + 2286 C -15.5370 32.7430 -4.8160 C.2 143 GLU143 0.2340 + 2287 O -14.9780 31.7010 -4.3890 O.2 143 GLU143 -0.2738 + 2288 CB -17.3630 31.7380 -6.1890 C.3 143 GLU143 -0.0209 + 2289 CG -18.7540 32.3410 -6.1960 C.3 143 GLU143 -0.0111 + 2290 CD -19.8280 31.3980 -6.6980 C.2 143 GLU143 0.0418 + 2291 OE1 -20.5110 31.4860 -7.6850 O.co2 143 GLU143 -0.5498 + 2292 OE2 -19.8970 30.4290 -5.9360 O.co2 143 GLU143 -0.5498 + 2293 H -15.3160 31.3260 -7.6830 H 143 GLU143 0.1495 + 2294 HA -16.4560 33.7030 -6.4920 H 143 GLU143 0.0595 + 2295 HB2 -17.3260 31.1020 -7.0730 H 143 GLU143 0.0291 + 2296 HB3 -17.3280 31.1170 -5.2940 H 143 GLU143 0.0291 + 2297 HG2 -19.0290 32.6330 -5.1830 H 143 GLU143 0.0325 + 2298 HG3 -18.7670 33.2180 -6.8430 H 143 GLU143 0.0325 + 2299 N -15.6010 33.9070 -4.1680 N.am 144 SER144 -0.3006 + 2300 CA -14.9730 34.0710 -2.8400 C.3 144 SER144 0.1226 + 2301 C -15.8680 34.8270 -1.8530 C.2 144 SER144 0.2362 + 2302 O -16.8630 35.4190 -2.2910 O.2 144 SER144 -0.2737 + 2303 CB -13.6920 34.9520 -3.0960 C.3 144 SER144 0.0711 + 2304 OG -12.8000 34.1520 -3.8380 O.3 144 SER144 -0.3927 + 2305 H -16.0830 34.6910 -4.5840 H 144 SER144 0.1496 + 2306 HA -14.8090 33.0910 -2.3920 H 144 SER144 0.0618 + 2307 HB2 -13.9710 35.8460 -3.6540 H 144 SER144 0.0580 + 2308 HB3 -13.2530 35.2420 -2.1410 H 144 SER144 0.0580 + 2309 HG -11.9990 34.6490 -4.0200 H 144 SER144 0.2095 + 2310 N -15.5420 34.7320 -0.5630 N.am 145 ASP145 -0.3020 + 2311 CA -16.3740 35.4950 0.4020 C.3 145 ASP145 0.1052 + 2312 C -15.4300 36.3070 1.3060 C.2 145 ASP145 0.2344 + 2313 O -15.9260 37.0170 2.1710 O.2 145 ASP145 -0.2737 + 2314 CB -17.4060 34.6720 1.1420 C.3 145 ASP145 0.0230 + 2315 CG -16.7400 33.5570 1.9160 C.2 145 ASP145 0.0893 + 2316 OD1 -15.6110 33.6540 2.3490 O.co2 145 ASP145 -0.3089 + 2317 OD2 -17.3840 32.5530 2.1120 O.co2 145 ASP145 -0.8475 + 2318 H -14.7590 34.1600 -0.2810 H 145 ASP145 0.1495 + 2319 HA -17.1520 36.0360 -0.1370 H 145 ASP145 0.0598 + 2320 HB2 -17.9490 35.3100 1.8390 H 145 ASP145 0.0356 + 2321 HB3 -18.1050 34.2380 0.4280 H 145 ASP145 0.0356 + 2322 N -14.1530 36.2570 1.0550 N.am 146 THR146 -0.3003 + 2323 CA -13.1030 36.9620 1.7270 C.3 146 THR146 0.1252 + 2324 C -12.1080 37.5460 0.6990 C.2 146 THR146 0.2365 + 2325 O -11.7940 36.6590 -0.0740 O.2 146 THR146 -0.2737 + 2326 CB -12.2220 36.1860 2.7860 C.3 146 THR146 0.0792 + 2327 OG1 -13.0560 35.2510 3.4510 O.3 146 THR146 -0.3897 + 2328 CG2 -11.7740 37.3740 3.6850 C.3 146 THR146 -0.0367 + 2329 H -13.8070 35.6690 0.3100 H 146 THR146 0.1496 + 2330 HA -13.5320 37.7510 2.3440 H 146 THR146 0.0621 + 2331 HB -11.4200 35.6550 2.2730 H 146 THR146 0.0614 + 2332 HG1 -12.5410 34.7670 4.1000 H 146 THR146 0.2099 + 2333 HG21 -11.1400 37.0020 4.4900 H 146 THR146 0.0255 + 2334 HG22 -11.2160 38.0930 3.0860 H 146 THR146 0.0255 + 2335 HG23 -12.6520 37.8600 4.1100 H 146 THR146 0.0255 + 2336 N -11.7250 38.8050 0.8890 N.am 147 PHE147 -0.3021 + 2337 CA -10.8530 39.3480 -0.1890 C.3 147 PHE147 0.1034 + 2338 C -9.6340 40.0760 0.3500 C.2 147 PHE147 0.2343 + 2339 O -9.6030 40.4740 1.5040 O.2 147 PHE147 -0.2738 + 2340 CB -11.7280 40.3560 -0.9870 C.3 147 PHE147 -0.0007 + 2341 CG -12.8570 39.7010 -1.6900 C.ar 147 PHE147 -0.0451 + 2342 CD1 -14.0620 39.4010 -1.0170 C.ar 147 PHE147 -0.0585 + 2343 CD2 -12.7420 39.3490 -3.0330 C.ar 147 PHE147 -0.0585 + 2344 CE1 -15.0620 38.6920 -1.6700 C.ar 147 PHE147 -0.0615 + 2345 CE2 -13.7680 38.6920 -3.7340 C.ar 147 PHE147 -0.0615 + 2346 CZ -14.9310 38.3300 -2.9980 C.ar 147 PHE147 -0.0617 + 2347 H -12.0280 39.3060 1.7120 H 147 PHE147 0.1495 + 2348 HA -10.4880 38.5290 -0.8090 H 147 PHE147 0.0598 + 2349 HB2 -12.1440 41.0960 -0.3040 H 147 PHE147 0.0336 + 2350 HB3 -11.1140 40.8570 -1.7360 H 147 PHE147 0.0336 + 2351 HD1 -14.2050 39.7230 0.0040 H 147 PHE147 0.0620 + 2352 HD2 -11.8380 39.5800 -3.5760 H 147 PHE147 0.0620 + 2353 HE1 -15.9610 38.4140 -1.1400 H 147 PHE147 0.0618 + 2354 HE2 -13.6540 38.4820 -4.7870 H 147 PHE147 0.0618 + 2355 HZ -15.7150 37.7680 -3.4840 H 147 PHE147 0.0618 + 2356 N -8.6620 40.2630 -0.4980 N.am 148 PHE148 -0.3021 + 2357 CA -7.4470 41.0330 -0.2380 C.3 148 PHE148 0.1036 + 2358 C -7.7250 42.4500 -0.7570 C.2 148 PHE148 0.2368 + 2359 O -8.2530 42.5830 -1.8620 O.2 148 PHE148 -0.2735 + 2360 CB -6.2540 40.4430 -0.9640 C.3 148 PHE148 -0.0007 + 2361 CG -4.9080 41.0140 -0.6140 C.ar 148 PHE148 -0.0451 + 2362 CD1 -4.3370 40.7690 0.6320 C.ar 148 PHE148 -0.0585 + 2363 CD2 -4.2610 41.7640 -1.5870 C.ar 148 PHE148 -0.0585 + 2364 CE1 -3.0850 41.2990 0.9320 C.ar 148 PHE148 -0.0615 + 2365 CE2 -2.9850 42.2920 -1.3260 C.ar 148 PHE148 -0.0615 + 2366 CZ -2.4200 42.0520 -0.0710 C.ar 148 PHE148 -0.0617 + 2367 H -8.7140 39.8590 -1.4220 H 148 PHE148 0.1495 + 2368 HA -7.2480 41.0470 0.8340 H 148 PHE148 0.0598 + 2369 HB2 -6.1900 39.3760 -0.7510 H 148 PHE148 0.0336 + 2370 HB3 -6.3710 40.5920 -2.0370 H 148 PHE148 0.0336 + 2371 HD1 -4.8650 40.1710 1.3600 H 148 PHE148 0.0620 + 2372 HD2 -4.7380 41.9400 -2.5400 H 148 PHE148 0.0620 + 2373 HE1 -2.6470 41.1320 1.9050 H 148 PHE148 0.0618 + 2374 HE2 -2.4720 42.8640 -2.0850 H 148 PHE148 0.0618 + 2375 HZ -1.4400 42.4630 0.1230 H 148 PHE148 0.0618 + 2376 N -7.2870 43.4630 -0.0300 N.am 149 PRO149 -0.2884 + 2377 CA -7.4870 44.8510 -0.5060 C.3 149 PRO149 0.1023 + 2378 C -6.6590 45.1380 -1.7330 C.2 149 PRO149 0.2342 + 2379 O -5.6330 44.5110 -2.0860 O.2 149 PRO149 -0.2738 + 2380 CB -7.1920 45.6610 0.7510 C.3 149 PRO149 -0.0243 + 2381 CG -6.2020 44.8300 1.5390 C.3 149 PRO149 -0.0350 + 2382 CD -6.6270 43.3690 1.2860 C.3 149 PRO149 0.0156 + 2383 HA -8.5520 45.0370 -0.6480 H 149 PRO149 0.0597 + 2384 HB2 -6.7700 46.6260 0.4710 H 149 PRO149 0.0288 + 2385 HB3 -8.1160 45.8170 1.3080 H 149 PRO149 0.0288 + 2386 HG2 -5.1930 45.0260 1.1770 H 149 PRO149 0.0281 + 2387 HG3 -6.2660 45.0930 2.5950 H 149 PRO149 0.0281 + 2388 HD3 -7.3380 42.9980 2.0240 H 149 PRO149 0.0465 + 2389 HD2 -5.7810 42.6840 1.2210 H 149 PRO149 0.0465 + 2390 N -7.0820 46.1300 -2.5110 N.am 150 GLU150 -0.3025 + 2391 CA -6.3090 46.5250 -3.7130 C.3 150 GLU150 0.0998 + 2392 C -4.9560 47.0650 -3.2220 C.2 150 GLU150 0.2340 + 2393 O -4.9040 47.5770 -2.0880 O.2 150 GLU150 -0.2738 + 2394 CB -6.9080 47.7160 -4.4380 C.3 150 GLU150 -0.0201 + 2395 CG -8.0710 47.5390 -5.4030 C.3 150 GLU150 -0.0019 + 2396 CD -8.3850 48.8790 -6.0670 C.2 150 GLU150 0.0871 + 2397 OE1 -8.3370 49.9200 -5.4040 O.co2 150 GLU150 -0.3090 + 2398 OE2 -8.6310 48.6820 -7.2840 O.co2 150 GLU150 -0.8476 + 2399 H -7.9360 46.6200 -2.2850 H 150 GLU150 0.1495 + 2400 HA -6.0530 45.6360 -4.2900 H 150 GLU150 0.0595 + 2401 HB2 -7.2890 48.4310 -3.7090 H 150 GLU150 0.0292 + 2402 HB3 -6.1420 48.1930 -5.0490 H 150 GLU150 0.0292 + 2403 HG2 -7.8030 46.8080 -6.1660 H 150 GLU150 0.0333 + 2404 HG3 -8.9470 47.1890 -4.8570 H 150 GLU150 0.0333 + 2405 N -3.9370 46.9240 -4.0560 N.am 151 ILE151 -0.3022 + 2406 CA -2.5950 47.4240 -3.6800 C.3 151 ILE151 0.1020 + 2407 C -2.3760 48.7590 -4.4110 C.2 151 ILE151 0.2342 + 2408 O -2.3750 48.6380 -5.6600 O.2 151 ILE151 -0.2738 + 2409 CB -1.4480 46.4390 -4.1300 C.3 151 ILE151 -0.0171 + 2410 CG1 -1.5220 45.1480 -3.2570 C.3 151 ILE151 -0.0512 + 2411 CG2 -0.0260 47.0300 -4.1110 C.3 151 ILE151 -0.0603 + 2412 CD1 -1.1290 43.8990 -4.0570 C.3 151 ILE151 -0.0650 + 2413 H -4.0750 46.4750 -4.9500 H 151 ILE151 0.1495 + 2414 HA -2.5610 47.6020 -2.6050 H 151 ILE151 0.0597 + 2415 HB -1.5270 46.2540 -5.2010 H 151 ILE151 0.0321 + 2416 HG12 -0.8410 45.2410 -2.4110 H 151 ILE151 0.0266 + 2417 HG13 -2.5400 45.0140 -2.8910 H 151 ILE151 0.0266 + 2418 HG21 0.6870 46.2730 -4.4370 H 151 ILE151 0.0233 + 2419 HG22 0.0210 47.8860 -4.7840 H 151 ILE151 0.0233 + 2420 HG23 0.2220 47.3500 -3.0990 H 151 ILE151 0.0233 + 2421 HD11 -1.1930 43.0210 -3.4150 H 151 ILE151 0.0230 + 2422 HD12 -1.8070 43.7800 -4.9030 H 151 ILE151 0.0230 + 2423 HD13 -0.1080 44.0080 -4.4230 H 151 ILE151 0.0230 + 2424 N -2.1750 49.8360 -3.7110 N.am 152 ASP152 -0.3021 + 2425 CA -1.9020 51.1420 -4.3870 C.3 152 ASP152 0.1045 + 2426 C -0.5650 50.8620 -5.1150 C.2 152 ASP152 0.2343 + 2427 O 0.4200 50.7160 -4.3680 O.2 152 ASP152 -0.2738 + 2428 CB -1.7540 52.2570 -3.3890 C.3 152 ASP152 0.0138 + 2429 CG -2.0120 53.6560 -3.9390 C.2 152 ASP152 0.0440 + 2430 OD1 -2.5630 53.7710 -5.0570 O.co2 152 ASP152 -0.5497 + 2431 OD2 -1.6500 54.5650 -3.1560 O.co2 152 ASP152 -0.5497 + 2432 H -2.2030 49.7950 -2.7020 H 152 ASP152 0.1495 + 2433 HA -2.7080 51.3650 -5.0870 H 152 ASP152 0.0598 + 2434 HB2 -2.4590 52.1090 -2.5710 H 152 ASP152 0.0348 + 2435 HB3 -0.7380 52.2600 -2.9950 H 152 ASP152 0.0348 + 2436 N -0.6510 50.7720 -6.4150 N.am 153 LEU153 -0.3025 + 2437 CA 0.4930 50.4280 -7.2530 C.3 153 LEU153 0.0996 + 2438 C 1.4100 51.6310 -7.3200 C.2 153 LEU153 0.2340 + 2439 O 2.6220 51.5540 -7.5980 O.2 153 LEU153 -0.2738 + 2440 CB -0.0440 49.9180 -8.5810 C.3 153 LEU153 -0.0236 + 2441 CG -0.0200 48.4030 -8.6920 C.3 153 LEU153 -0.0446 + 2442 CD1 -0.0600 48.0080 -10.1650 C.3 153 LEU153 -0.0626 + 2443 CD2 1.2600 47.9040 -8.0100 C.3 153 LEU153 -0.0626 + 2444 H -1.5330 50.9430 -6.8760 H 153 LEU153 0.1495 + 2445 HA 0.9540 49.5120 -6.8820 H 153 LEU153 0.0594 + 2446 HB2 -1.0780 50.2410 -8.7040 H 153 LEU153 0.0290 + 2447 HB3 0.5600 50.3180 -9.3950 H 153 LEU153 0.0290 + 2448 HG -0.8740 47.9860 -8.1590 H 153 LEU153 0.0296 + 2449 HD11 -0.0430 46.9220 -10.2510 H 153 LEU153 0.0232 + 2450 HD12 -0.9720 48.3940 -10.6210 H 153 LEU153 0.0232 + 2451 HD13 0.8060 48.4260 -10.6770 H 153 LEU153 0.0232 + 2452 HD21 1.3060 46.8170 -8.0730 H 153 LEU153 0.0232 + 2453 HD22 2.1290 48.3340 -8.5080 H 153 LEU153 0.0232 + 2454 HD23 1.2560 48.2060 -6.9630 H 153 LEU153 0.0232 + 2455 N 0.7290 52.7350 -7.0300 N.am 154 GLU154 -0.3025 + 2456 CA 1.5560 53.9520 -7.0400 C.3 154 GLU154 0.0998 + 2457 C 2.4260 53.8560 -5.7850 C.2 154 GLU154 0.2340 + 2458 O 3.6550 54.0650 -5.8560 O.2 154 GLU154 -0.2738 + 2459 CB 0.7680 55.2530 -7.0200 C.3 154 GLU154 -0.0201 + 2460 CG -0.0410 55.4930 -8.3100 C.3 154 GLU154 -0.0019 + 2461 CD -0.7950 56.7980 -8.2820 C.2 154 GLU154 0.0871 + 2462 OE1 -0.8740 57.4930 -7.2750 O.co2 154 GLU154 -0.3090 + 2463 OE2 -1.2980 57.0650 -9.4020 O.co2 154 GLU154 -0.8476 + 2464 H -0.2600 52.6810 -6.8310 H 154 GLU154 0.1495 + 2465 HA 2.1540 53.9780 -7.9510 H 154 GLU154 0.0595 + 2466 HB2 0.0640 55.2390 -6.1880 H 154 GLU154 0.0292 + 2467 HB3 1.4540 56.0920 -6.9010 H 154 GLU154 0.0292 + 2468 HG2 0.6350 55.5140 -9.1650 H 154 GLU154 0.0333 + 2469 HG3 -0.7660 54.6890 -8.4400 H 154 GLU154 0.0333 + 2470 N 1.7970 53.5520 -4.6620 N.am 155 LYS155 -0.3025 + 2471 CA 2.5410 53.4750 -3.4020 C.3 155 LYS155 0.0994 + 2472 C 3.5300 52.3350 -3.2660 C.2 155 LYS155 0.2340 + 2473 O 4.7440 52.5790 -3.0930 O.2 155 LYS155 -0.2738 + 2474 CB 1.6180 53.4740 -2.1910 C.3 155 LYS155 -0.0258 + 2475 CG 2.4980 53.2430 -0.9560 C.3 155 LYS155 -0.0461 + 2476 CD 1.7040 53.3650 0.3230 C.3 155 LYS155 -0.0126 + 2477 CE 0.8670 54.6210 0.4980 C.3 155 LYS155 -0.0354 + 2478 NZ -0.2100 54.3310 1.4980 N.4 155 LYS155 0.2185 + 2479 H 0.8030 53.3730 -4.6720 H 155 LYS155 0.1495 + 2480 HA 3.0290 54.4300 -3.2090 H 155 LYS155 0.0594 + 2481 HB2 1.1050 54.4330 -2.1240 H 155 LYS155 0.0288 + 2482 HB3 0.8830 52.6760 -2.2940 H 155 LYS155 0.0288 + 2483 HG2 2.9300 52.2430 -0.9990 H 155 LYS155 0.0268 + 2484 HG3 3.2980 53.9830 -0.9360 H 155 LYS155 0.0268 + 2485 HD2 1.0030 52.5340 0.3970 H 155 LYS155 0.0317 + 2486 HD3 2.3820 53.3440 1.1760 H 155 LYS155 0.0317 + 2487 HE2 1.5000 55.4330 0.8550 H 155 LYS155 0.0813 + 2488 HE3 0.4240 54.8990 -0.4580 H 155 LYS155 0.0813 + 2489 HZ1 -0.7790 55.1550 1.6290 H 155 LYS155 0.1994 + 2490 HZ2 -0.7870 53.5740 1.1620 H 155 LYS155 0.1994 + 2491 HZ3 0.2090 54.0680 2.3790 H 155 LYS155 0.1994 + 2492 N 3.1200 51.0920 -3.2970 N.am 156 TYR156 -0.3022 + 2493 CA 4.0180 49.9290 -3.2270 C.3 156 TYR156 0.1034 + 2494 C 4.6890 49.7640 -4.5880 C.2 156 TYR156 0.2343 + 2495 O 4.0130 50.0400 -5.6120 O.2 156 TYR156 -0.2738 + 2496 CB 3.2050 48.6120 -3.0620 C.3 156 TYR156 -0.0007 + 2497 CG 2.6370 48.5270 -1.6700 C.ar 156 TYR156 -0.0449 + 2498 CD1 1.4590 49.2100 -1.3630 C.ar 156 TYR156 -0.0551 + 2499 CD2 3.2910 47.7930 -0.6810 C.ar 156 TYR156 -0.0551 + 2500 CE1 0.9300 49.1390 -0.0780 C.ar 156 TYR156 -0.0199 + 2501 CE2 2.7700 47.7130 0.6060 C.ar 156 TYR156 -0.0199 + 2502 CZ 1.6040 48.4030 0.8930 C.ar 156 TYR156 0.1169 + 2503 OH 1.0830 48.3120 2.1580 O.3 156 TYR156 -0.5068 + 2504 H 2.1340 50.8870 -3.3730 H 156 TYR156 0.1495 + 2505 HA 4.8440 50.1470 -2.5500 H 156 TYR156 0.0598 + 2506 HB2 2.3880 48.5960 -3.7830 H 156 TYR156 0.0336 + 2507 HB3 3.8590 47.7570 -3.2350 H 156 TYR156 0.0336 + 2508 HD1 0.9590 49.7930 -2.1230 H 156 TYR156 0.0621 + 2509 HD2 4.2130 47.2790 -0.9110 H 156 TYR156 0.0621 + 2510 HE1 0.0080 49.6510 0.1550 H 156 TYR156 0.0654 + 2511 HE2 3.2740 47.1220 1.3570 H 156 TYR156 0.0654 + 2512 HH 1.6610 47.7750 2.7050 H 156 TYR156 0.2921 + 2513 N 5.8950 49.2980 -4.5360 N.am 157 LYS157 -0.3025 + 2514 CA 6.6690 49.0460 -5.7680 C.3 157 LYS157 0.0994 + 2515 C 6.9380 47.5620 -5.8950 C.2 157 LYS157 0.2339 + 2516 O 7.2290 46.8870 -4.8960 O.2 157 LYS157 -0.2738 + 2517 CB 7.9730 49.8430 -5.7590 C.3 157 LYS157 -0.0258 + 2518 CG 9.1790 49.0290 -6.2050 C.3 157 LYS157 -0.0461 + 2519 CD 10.3660 49.8630 -6.6540 C.3 157 LYS157 -0.0126 + 2520 CE 11.3820 48.9610 -7.3910 C.3 157 LYS157 -0.0354 + 2521 NZ 12.3180 48.3330 -6.4030 N.4 157 LYS157 0.2185 + 2522 H 6.3220 49.1000 -3.6420 H 157 LYS157 0.1495 + 2523 HA 6.1210 49.4320 -6.6270 H 157 LYS157 0.0594 + 2524 HB2 7.8840 50.6940 -6.4340 H 157 LYS157 0.0288 + 2525 HB3 8.1740 50.2010 -4.7490 H 157 LYS157 0.0288 + 2526 HG2 9.5220 48.4050 -5.3800 H 157 LYS157 0.0268 + 2527 HG3 8.8990 48.3950 -7.0460 H 157 LYS157 0.0268 + 2528 HD2 10.0240 50.6490 -7.3270 H 157 LYS157 0.0317 + 2529 HD3 10.8450 50.3130 -5.7840 H 157 LYS157 0.0317 + 2530 HE2 10.8490 48.1770 -7.9290 H 157 LYS157 0.0813 + 2531 HE3 11.9550 49.5610 -8.0980 H 157 LYS157 0.0813 + 2532 HZ1 12.9790 47.7450 -6.8910 H 157 LYS157 0.1994 + 2533 HZ2 12.8160 49.0560 -5.9040 H 157 LYS157 0.1994 + 2534 HZ3 11.7910 47.7740 -5.7480 H 157 LYS157 0.1994 + 2535 N 6.8650 47.0950 -7.1320 N.am 158 LEU158 -0.3025 + 2536 CA 7.1200 45.7120 -7.4980 C.3 158 LEU158 0.0996 + 2537 C 8.6030 45.4220 -7.6690 C.2 158 LEU158 0.2340 + 2538 O 9.2130 46.1190 -8.5310 O.2 158 LEU158 -0.2738 + 2539 CB 6.2940 45.4760 -8.7560 C.3 158 LEU158 -0.0236 + 2540 CG 6.3150 44.0520 -9.2940 C.3 158 LEU158 -0.0446 + 2541 CD1 5.6490 43.0960 -8.3310 C.3 158 LEU158 -0.0626 + 2542 CD2 5.5820 44.1100 -10.6430 C.3 158 LEU158 -0.0626 + 2543 H 6.6190 47.7140 -7.8920 H 158 LEU158 0.1495 + 2544 HA 6.6660 45.0510 -6.7600 H 158 LEU158 0.0594 + 2545 HB2 5.2490 45.7140 -8.5550 H 158 LEU158 0.0290 + 2546 HB3 6.6640 46.1140 -9.5590 H 158 LEU158 0.0290 + 2547 HG 7.3460 43.7440 -9.4680 H 158 LEU158 0.0296 + 2548 HD11 5.6790 42.0870 -8.7410 H 158 LEU158 0.0232 + 2549 HD12 6.1750 43.1150 -7.3770 H 158 LEU158 0.0232 + 2550 HD13 4.6120 43.3960 -8.1800 H 158 LEU158 0.0232 + 2551 HD21 5.5600 43.1150 -11.0880 H 158 LEU158 0.0232 + 2552 HD22 4.5620 44.4610 -10.4880 H 158 LEU158 0.0232 + 2553 HD23 6.1040 44.7950 -11.3110 H 158 LEU158 0.0232 + 2554 N 9.1290 44.4800 -6.9350 N.am 159 LEU159 -0.3025 + 2555 CA 10.5400 44.0740 -6.9530 C.3 159 LEU159 0.0999 + 2556 C 10.6920 43.0760 -8.0970 C.2 159 LEU159 0.2365 + 2557 O 10.0960 42.0090 -8.1210 O.2 159 LEU159 -0.2735 + 2558 CB 10.9160 43.6010 -5.5700 C.3 159 LEU159 -0.0236 + 2559 CG 11.4510 44.4710 -4.4510 C.3 159 LEU159 -0.0446 + 2560 CD1 10.8240 45.8460 -4.4100 C.3 159 LEU159 -0.0626 + 2561 CD2 11.2290 43.7610 -3.1150 C.3 159 LEU159 -0.0626 + 2562 H 8.5520 43.9630 -6.2870 H 159 LEU159 0.1495 + 2563 HA 11.1730 44.9600 -6.9910 H 159 LEU159 0.0595 + 2564 HB2 10.0440 43.1600 -5.0870 H 159 LEU159 0.0290 + 2565 HB3 11.7060 42.8540 -5.6430 H 159 LEU159 0.0290 + 2566 HG 12.5320 44.5660 -4.5490 H 159 LEU159 0.0296 + 2567 HD11 11.2520 46.4170 -3.5860 H 159 LEU159 0.0232 + 2568 HD12 11.0200 46.3630 -5.3490 H 159 LEU159 0.0232 + 2569 HD13 9.7480 45.7510 -4.2650 H 159 LEU159 0.0232 + 2570 HD21 11.6120 44.3820 -2.3050 H 159 LEU159 0.0232 + 2571 HD22 10.1630 43.5890 -2.9670 H 159 LEU159 0.0232 + 2572 HD23 11.7540 42.8060 -3.1190 H 159 LEU159 0.0232 + 2573 N 11.4860 43.4450 -9.0940 N.am 160 PRO160 -0.2884 + 2574 CA 11.7080 42.6060 -10.2710 C.3 160 PRO160 0.1023 + 2575 C 12.2030 41.2510 -9.8610 C.2 160 PRO160 0.2342 + 2576 O 11.8520 40.2930 -10.5350 O.2 160 PRO160 -0.2738 + 2577 CB 12.6960 43.3980 -11.1350 C.3 160 PRO160 -0.0243 + 2578 CG 12.4170 44.8010 -10.7030 C.3 160 PRO160 -0.0350 + 2579 CD 12.2270 44.7240 -9.1820 C.3 160 PRO160 0.0156 + 2580 HA 10.7860 42.5390 -10.8490 H 160 PRO160 0.0597 + 2581 HB2 13.7130 43.0750 -10.9140 H 160 PRO160 0.0288 + 2582 HB3 12.4800 43.2220 -12.1890 H 160 PRO160 0.0288 + 2583 HG2 13.2600 45.4380 -10.9690 H 160 PRO160 0.0281 + 2584 HG3 11.5170 45.1630 -11.2010 H 160 PRO160 0.0281 + 2585 HD3 11.6180 45.5270 -8.7660 H 160 PRO160 0.0465 + 2586 HD2 13.1570 44.6450 -8.6190 H 160 PRO160 0.0465 + 2587 N 13.0030 41.1590 -8.8080 N.am 161 GLU161 -0.3025 + 2588 CA 13.4690 39.8300 -8.3360 C.3 161 GLU161 0.0998 + 2589 C 13.7220 39.9250 -6.8280 C.2 161 GLU161 0.2340 + 2590 O 13.8450 41.0340 -6.2780 O.2 161 GLU161 -0.2738 + 2591 CB 14.6320 39.1980 -9.0800 C.3 161 GLU161 -0.0201 + 2592 CG 15.9370 39.9470 -9.2970 C.3 161 GLU161 -0.0019 + 2593 CD 15.7910 41.1090 -10.2640 C.2 161 GLU161 0.0871 + 2594 OE1 16.1320 42.2340 -9.9610 O.co2 161 GLU161 -0.3090 + 2595 OE2 15.2650 40.7110 -11.3500 O.co2 161 GLU161 -0.8476 + 2596 H 13.2980 41.9950 -8.3230 H 161 GLU161 0.1495 + 2597 HA 12.7730 39.0610 -8.6700 H 161 GLU161 0.0595 + 2598 HB2 14.9480 38.2940 -8.5600 H 161 GLU161 0.0292 + 2599 HB3 14.3210 38.9440 -10.0930 H 161 GLU161 0.0292 + 2600 HG2 16.2900 40.3460 -8.3460 H 161 GLU161 0.0333 + 2601 HG3 16.6840 39.2660 -9.7040 H 161 GLU161 0.0333 + 2602 N 13.7070 38.7870 -6.1970 N.am 162 TYR162 -0.3022 + 2603 CA 13.9070 38.7130 -4.7300 C.3 162 TYR162 0.1036 + 2604 C 14.4710 37.3280 -4.5870 C.2 162 TYR162 0.2368 + 2605 O 14.0150 36.3450 -5.2470 O.2 162 TYR162 -0.2735 + 2606 CB 12.5210 39.0320 -4.0530 C.3 162 TYR162 -0.0006 + 2607 CG 12.8300 39.1910 -2.5610 C.ar 162 TYR162 -0.0449 + 2608 CD1 13.2650 40.4540 -2.1470 C.ar 162 TYR162 -0.0551 + 2609 CD2 12.8210 38.1750 -1.6270 C.ar 162 TYR162 -0.0551 + 2610 CE1 13.6560 40.7220 -0.8420 C.ar 162 TYR162 -0.0199 + 2611 CE2 13.1970 38.4070 -0.2910 C.ar 162 TYR162 -0.0199 + 2612 CZ 13.5750 39.6880 0.0820 C.ar 162 TYR162 0.1169 + 2613 OH 14.0060 39.9130 1.3730 O.3 162 TYR162 -0.5068 + 2614 H 13.5570 37.9290 -6.7070 H 162 TYR162 0.1495 + 2615 HA 14.5300 39.5470 -4.4050 H 162 TYR162 0.0598 + 2616 HB2 12.1110 39.9490 -4.4770 H 162 TYR162 0.0336 + 2617 HB3 11.8300 38.2090 -4.2330 H 162 TYR162 0.0336 + 2618 HD1 13.3070 41.2690 -2.8540 H 162 TYR162 0.0621 + 2619 HD2 12.5210 37.1780 -1.9160 H 162 TYR162 0.0621 + 2620 HE1 14.0080 41.7080 -0.5750 H 162 TYR162 0.0654 + 2621 HE2 13.1880 37.5950 0.4210 H 162 TYR162 0.0654 + 2622 HH 13.8900 39.1150 1.8930 H 162 TYR162 0.2921 + 2623 N 15.4390 37.1190 -3.6790 N.am 163 PRO163 -0.2884 + 2624 CA 16.0640 35.8230 -3.4610 C.3 163 PRO163 0.1023 + 2625 C 15.0220 34.8160 -2.9910 C.2 163 PRO163 0.2340 + 2626 O 14.1620 35.2460 -2.1970 O.2 163 PRO163 -0.2738 + 2627 CB 17.1400 36.0580 -2.3890 C.3 163 PRO163 -0.0243 + 2628 CG 16.7600 37.3530 -1.7720 C.3 163 PRO163 -0.0350 + 2629 CD 16.0460 38.1620 -2.8370 C.3 163 PRO163 0.0156 + 2630 HA 16.5120 35.4740 -4.3910 H 163 PRO163 0.0597 + 2631 HB2 17.1210 35.2400 -1.6690 H 163 PRO163 0.0288 + 2632 HB3 18.1210 36.1020 -2.8620 H 163 PRO163 0.0288 + 2633 HG2 16.1020 37.1720 -0.9220 H 163 PRO163 0.0281 + 2634 HG3 17.6570 37.8710 -1.4330 H 163 PRO163 0.0281 + 2635 HD3 16.7280 38.7640 -3.4380 H 163 PRO163 0.0465 + 2636 HD2 15.2630 38.8010 -2.4280 H 163 PRO163 0.0465 + 2637 N 15.0730 33.6430 -3.5030 N.am 164 GLY164 -0.3052 + 2638 CA 14.2680 32.4810 -3.2660 C.3 164 GLY164 0.0882 + 2639 C 12.8650 32.5360 -3.8720 C.2 164 GLY164 0.2308 + 2640 O 12.0070 31.7080 -3.4870 O.2 164 GLY164 -0.2741 + 2641 H 15.7730 33.4250 -4.1980 H 164 GLY164 0.1492 + 2642 HA2 14.7590 31.6060 -3.6910 H 164 GLY164 0.0558 + 2643 HA3 14.1400 32.3400 -2.1930 H 164 GLY164 0.0558 + 2644 N 12.6270 33.4820 -4.7430 N.am 165 VAL165 -0.3025 + 2645 CA 11.3150 33.6710 -5.4160 C.3 165 VAL165 0.1017 + 2646 C 11.4680 33.4250 -6.9350 C.2 165 VAL165 0.2342 + 2647 O 12.1180 34.2560 -7.5760 O.2 165 VAL165 -0.2738 + 2648 CB 10.6670 35.0640 -5.2590 C.3 165 VAL165 -0.0197 + 2649 CG1 9.2620 35.1430 -5.8950 C.3 165 VAL165 -0.0605 + 2650 CG2 10.5170 35.6100 -3.8480 C.3 165 VAL165 -0.0605 + 2651 H 13.3560 34.1350 -4.9910 H 165 VAL165 0.1495 + 2652 HA 10.5880 32.9750 -4.9980 H 165 VAL165 0.0597 + 2653 HB 11.3230 35.8210 -5.6880 H 165 VAL165 0.0318 + 2654 HG11 8.8550 36.1440 -5.7550 H 165 VAL165 0.0233 + 2655 HG12 9.3320 34.9260 -6.9610 H 165 VAL165 0.0233 + 2656 HG13 8.6060 34.4140 -5.4190 H 165 VAL165 0.0233 + 2657 HG21 10.0480 36.5930 -3.8860 H 165 VAL165 0.0233 + 2658 HG22 9.8950 34.9340 -3.2610 H 165 VAL165 0.0233 + 2659 HG23 11.5000 35.6940 -3.3840 H 165 VAL165 0.0233 + 2660 N 10.7640 32.4080 -7.4270 N.am 166 LEU166 -0.3025 + 2661 CA 10.6970 32.0530 -8.8450 C.3 166 LEU166 0.0997 + 2662 C 10.0110 33.1320 -9.6160 C.2 166 LEU166 0.2340 + 2663 O 9.0220 33.7640 -9.2670 O.2 166 LEU166 -0.2738 + 2664 CB 9.8840 30.7490 -9.0090 C.3 166 LEU166 -0.0236 + 2665 CG 10.3230 29.5060 -8.3030 C.3 166 LEU166 -0.0446 + 2666 CD1 9.1550 28.5200 -8.1650 C.3 166 LEU166 -0.0626 + 2667 CD2 11.4270 28.8170 -9.0920 C.3 166 LEU166 -0.0626 + 2668 H 10.2270 31.8190 -6.8070 H 166 LEU166 0.1495 + 2669 HA 11.7070 31.9420 -9.2400 H 166 LEU166 0.0594 + 2670 HB2 8.8650 30.9090 -8.6560 H 166 LEU166 0.0290 + 2671 HB3 9.8630 30.4630 -10.0610 H 166 LEU166 0.0290 + 2672 HG 10.6750 29.7600 -7.3030 H 166 LEU166 0.0296 + 2673 HD11 9.4960 27.6220 -7.6490 H 166 LEU166 0.0232 + 2674 HD12 8.3520 28.9850 -7.5930 H 166 LEU166 0.0232 + 2675 HD13 8.7870 28.2510 -9.1550 H 166 LEU166 0.0232 + 2676 HD21 11.7390 27.9130 -8.5680 H 166 LEU166 0.0232 + 2677 HD22 11.0560 28.5530 -10.0820 H 166 LEU166 0.0232 + 2678 HD23 12.2780 29.4910 -9.1910 H 166 LEU166 0.0232 + 2679 N 10.5830 33.4380 -10.7560 N.am 167 SER167 -0.3006 + 2680 CA 10.2480 34.4390 -11.7440 C.3 167 SER167 0.1226 + 2681 C 9.2250 33.9920 -12.7800 C.2 167 SER167 0.2362 + 2682 O 8.5210 34.7910 -13.4110 O.2 167 SER167 -0.2737 + 2683 CB 11.5820 34.6200 -12.5740 C.3 167 SER167 0.0711 + 2684 OG 12.2370 35.8120 -12.1370 O.3 167 SER167 -0.3927 + 2685 H 11.4010 32.9320 -11.0620 H 167 SER167 0.1496 + 2686 HA 9.7190 35.2620 -11.2630 H 167 SER167 0.0618 + 2687 HB2 12.2320 33.7600 -12.4100 H 167 SER167 0.0580 + 2688 HB3 11.3430 34.6980 -13.6350 H 167 SER167 0.0580 + 2689 HG 13.0490 35.9320 -12.6350 H 167 SER167 0.2095 + 2690 N 9.2440 32.7240 -13.0470 N.am 168 ASP168 -0.3021 + 2691 CA 8.3870 32.1320 -14.0810 C.3 168 ASP168 0.1045 + 2692 C 6.9640 31.8100 -13.6060 C.2 168 ASP168 0.2343 + 2693 O 6.6660 31.5980 -12.4290 O.2 168 ASP168 -0.2738 + 2694 CB 9.0860 30.9170 -14.6660 C.3 168 ASP168 0.0138 + 2695 CG 9.6750 29.9400 -13.6920 C.2 168 ASP168 0.0440 + 2696 OD1 9.3260 28.7490 -13.6480 O.co2 168 ASP168 -0.5497 + 2697 OD2 10.5600 30.3160 -12.8830 O.co2 168 ASP168 -0.5497 + 2698 H 9.8620 32.1100 -12.5370 H 168 ASP168 0.1495 + 2699 HA 8.3860 32.7720 -14.9630 H 168 ASP168 0.0598 + 2700 HB2 8.3790 30.3440 -15.2660 H 168 ASP168 0.0348 + 2701 HB3 9.9150 31.2420 -15.2940 H 168 ASP168 0.0348 + 2702 N 6.1270 31.7020 -14.6600 N.am 169 VAL169 -0.3022 + 2703 CA 4.7000 31.3410 -14.4250 C.3 169 VAL169 0.1017 + 2704 C 4.6290 29.9060 -14.0220 C.2 169 VAL169 0.2342 + 2705 O 5.2570 29.0430 -14.6970 O.2 169 VAL169 -0.2738 + 2706 CB 3.8060 31.6990 -15.6480 C.3 169 VAL169 -0.0197 + 2707 CG1 2.3580 31.2770 -15.4000 C.3 169 VAL169 -0.0605 + 2708 CG2 3.9460 33.1670 -15.9340 C.3 169 VAL169 -0.0605 + 2709 H 6.4700 31.8650 -15.5960 H 169 VAL169 0.1495 + 2710 HA 4.2590 32.0440 -13.7180 H 169 VAL169 0.0597 + 2711 HB 4.2230 31.2470 -16.5480 H 169 VAL169 0.0318 + 2712 HG11 1.7500 31.5360 -16.2670 H 169 VAL169 0.0233 + 2713 HG12 2.3160 30.2000 -15.2360 H 169 VAL169 0.0233 + 2714 HG13 1.9740 31.7930 -14.5200 H 169 VAL169 0.0233 + 2715 HG21 3.3240 33.4320 -16.7890 H 169 VAL169 0.0233 + 2716 HG22 3.6270 33.7390 -15.0630 H 169 VAL169 0.0233 + 2717 HG23 4.9880 33.3960 -16.1580 H 169 VAL169 0.0233 + 2718 N 3.9410 29.5040 -12.9920 N.am 170 GLN170 -0.3025 + 2719 CA 3.7880 28.1340 -12.5410 C.3 170 GLN170 0.0999 + 2720 C 2.4270 27.6410 -13.0340 C.2 170 GLN170 0.2340 + 2721 O 1.5560 28.4570 -13.3310 O.2 170 GLN170 -0.2738 + 2722 CB 3.8600 28.0910 -10.9890 C.3 170 GLN170 -0.0177 + 2723 CG 5.0270 28.9530 -10.4950 C.3 170 GLN170 0.0259 + 2724 CD 6.3710 28.4820 -11.0060 C.2 170 GLN170 0.2106 + 2725 OE1 6.6790 27.3150 -10.9190 O.2 170 GLN170 -0.2760 + 2726 NE2 7.1620 29.4190 -11.5280 N.am 170 GLN170 -0.3293 + 2727 H 3.4480 30.1750 -12.4210 H 170 GLN170 0.1495 + 2728 HA 4.5910 27.5230 -12.9530 H 170 GLN170 0.0595 + 2729 HB2 2.9290 28.4740 -10.5710 H 170 GLN170 0.0292 + 2730 HB3 4.0090 27.0630 -10.6600 H 170 GLN170 0.0292 + 2731 HG2 4.8880 29.9810 -10.8310 H 170 GLN170 0.0359 + 2732 HG3 5.0610 28.9290 -9.4060 H 170 GLN170 0.0359 + 2733 HE22 8.0720 29.1690 -11.8870 H 170 GLN170 0.1449 + 2734 HE21 6.8510 30.3790 -11.5650 H 170 GLN170 0.1449 + 2735 N 2.2290 26.3610 -13.0130 N.am 171 GLU171 -0.3025 + 2736 CA 0.9780 25.7430 -13.3900 C.3 171 GLU171 0.0998 + 2737 C 0.7070 24.4840 -12.6170 C.2 171 GLU171 0.2340 + 2738 O 1.6330 23.6330 -12.5840 O.2 171 GLU171 -0.2738 + 2739 CB 1.0170 25.2990 -14.8440 C.3 171 GLU171 -0.0201 + 2740 CG 0.1720 26.1190 -15.7730 C.3 171 GLU171 -0.0019 + 2741 CD -0.5450 25.3930 -16.8880 C.2 171 GLU171 0.0871 + 2742 OE1 -1.3680 24.5190 -16.7350 O.co2 171 GLU171 -0.3090 + 2743 OE2 -0.2130 25.9060 -17.9660 O.co2 171 GLU171 -0.8476 + 2744 H 2.9710 25.7400 -12.7220 H 171 GLU171 0.1495 + 2745 HA 0.1530 26.4120 -13.1440 H 171 GLU171 0.0595 + 2746 HB2 2.0400 25.3580 -15.2150 H 171 GLU171 0.0292 + 2747 HB3 0.6620 24.2710 -14.9200 H 171 GLU171 0.0292 + 2748 HG2 -0.6120 26.6200 -15.2050 H 171 GLU171 0.0333 + 2749 HG3 0.7940 26.8640 -16.2680 H 171 GLU171 0.0333 + 2750 N -0.4800 24.3280 -12.0780 N.am 172 GLU172 -0.3025 + 2751 CA -0.8240 23.0920 -11.3680 C.3 172 GLU172 0.0998 + 2752 C -2.3240 22.9270 -11.5280 C.2 172 GLU172 0.2340 + 2753 O -3.0920 23.8800 -11.2850 O.2 172 GLU172 -0.2738 + 2754 CB -0.5720 22.9960 -9.8740 C.3 172 GLU172 -0.0201 + 2755 CG 0.8020 23.2270 -9.3110 C.3 172 GLU172 -0.0019 + 2756 CD 0.8500 23.2560 -7.7910 C.2 172 GLU172 0.0871 + 2757 OE1 1.0010 24.2950 -7.2000 O.co2 172 GLU172 -0.3090 + 2758 OE2 0.7380 22.1050 -7.3500 O.co2 172 GLU172 -0.8476 + 2759 H -1.1680 25.0640 -12.1500 H 172 GLU172 0.1495 + 2760 HA -0.3110 22.2500 -11.8330 H 172 GLU172 0.0595 + 2761 HB2 -1.1880 23.7290 -9.3530 H 172 GLU172 0.0292 + 2762 HB3 -0.8260 21.9950 -9.5260 H 172 GLU172 0.0292 + 2763 HG2 1.4680 22.4290 -9.6390 H 172 GLU172 0.0333 + 2764 HG3 1.1830 24.1860 -9.6630 H 172 GLU172 0.0333 + 2765 N -2.6910 21.7080 -11.9080 N.am 173 LYS173 -0.3025 + 2766 CA -4.1280 21.3790 -12.0790 C.3 173 LYS173 0.0994 + 2767 C -4.7850 22.2830 -13.1170 C.2 173 LYS173 0.2337 + 2768 O -5.9890 22.5840 -13.0200 O.2 173 LYS173 -0.2738 + 2769 CB -4.8490 21.4590 -10.7650 C.3 173 LYS173 -0.0258 + 2770 CG -4.4880 20.5740 -9.5530 C.3 173 LYS173 -0.0461 + 2771 CD -5.8000 20.1820 -8.8640 C.3 173 LYS173 -0.0126 + 2772 CE -5.7410 20.0590 -7.3670 C.3 173 LYS173 -0.0354 + 2773 NZ -4.5190 19.3340 -6.9350 N.4 173 LYS173 0.2185 + 2774 H -1.9910 21.0010 -12.0820 H 173 LYS173 0.1495 + 2775 HA -4.2310 20.3260 -12.3420 H 173 LYS173 0.0594 + 2776 HB2 -4.7500 22.4650 -10.3560 H 173 LYS173 0.0288 + 2777 HB3 -5.9040 21.2300 -10.9140 H 173 LYS173 0.0288 + 2778 HG2 -3.9570 19.6860 -9.8960 H 173 LYS173 0.0268 + 2779 HG3 -3.8510 21.1350 -8.8690 H 173 LYS173 0.0268 + 2780 HD2 -6.5620 20.9320 -9.0780 H 173 LYS173 0.0317 + 2781 HD3 -6.1310 19.2120 -9.2360 H 173 LYS173 0.0317 + 2782 HE2 -5.7310 21.0530 -6.9200 H 173 LYS173 0.0813 + 2783 HE3 -6.6140 19.5110 -7.0120 H 173 LYS173 0.0813 + 2784 HZ1 -4.5060 19.2660 -5.9270 H 173 LYS173 0.1994 + 2785 HZ2 -4.5190 18.4060 -7.3340 H 173 LYS173 0.1994 + 2786 HZ3 -3.7010 19.8360 -7.2490 H 173 LYS173 0.1994 + 2787 N -4.0000 22.7560 -14.0720 N.am 174 GLY174 -0.3052 + 2788 CA -4.4050 23.6470 -15.1250 C.3 174 GLY174 0.0882 + 2789 C -4.6550 25.0740 -14.7490 C.2 174 GLY174 0.2308 + 2790 O -5.2360 25.8550 -15.5070 O.2 174 GLY174 -0.2741 + 2791 H -3.0250 22.4940 -14.1010 H 174 GLY174 0.1492 + 2792 HA2 -3.6320 23.6780 -15.8930 H 174 GLY174 0.0558 + 2793 HA3 -5.3380 23.2920 -15.5630 H 174 GLY174 0.0558 + 2794 N -4.1910 25.4150 -13.5480 N.am 175 ILE175 -0.3025 + 2795 CA -4.3390 26.7970 -13.0210 C.3 175 ILE175 0.1019 + 2796 C -2.9650 27.3930 -13.0910 C.2 175 ILE175 0.2342 + 2797 O -2.0230 26.7720 -12.5460 O.2 175 ILE175 -0.2738 + 2798 CB -4.9360 26.7220 -11.5610 C.3 175 ILE175 -0.0171 + 2799 CG1 -6.3590 26.0980 -11.5370 C.3 175 ILE175 -0.0512 + 2800 CG2 -4.9980 28.2010 -10.9850 C.3 175 ILE175 -0.0603 + 2801 CD1 -6.8780 25.7500 -10.1050 C.3 175 ILE175 -0.0650 + 2802 H -3.7260 24.7280 -12.9720 H 175 ILE175 0.1495 + 2803 HA -5.0810 27.3340 -13.6110 H 175 ILE175 0.0597 + 2804 HB -4.2830 26.1180 -10.9310 H 175 ILE175 0.0321 + 2805 HG12 -7.0710 26.7980 -11.9750 H 175 ILE175 0.0266 + 2806 HG13 -6.3600 25.1720 -12.1120 H 175 ILE175 0.0266 + 2807 HG21 -5.4070 28.1810 -9.9750 H 175 ILE175 0.0233 + 2808 HG22 -3.9940 28.6250 -10.9610 H 175 ILE175 0.0233 + 2809 HG23 -5.6350 28.8130 -11.6230 H 175 ILE175 0.0233 + 2810 HD11 -7.8770 25.3190 -10.1750 H 175 ILE175 0.0230 + 2811 HD12 -6.2050 25.0310 -9.6390 H 175 ILE175 0.0230 + 2812 HD13 -6.9150 26.6570 -9.5010 H 175 ILE175 0.0230 + 2813 N -2.8020 28.5390 -13.7300 N.am 176 LYS176 -0.3025 + 2814 CA -1.4940 29.2010 -13.7870 C.3 176 LYS176 0.0994 + 2815 C -1.4090 30.2390 -12.6680 C.2 176 LYS176 0.2340 + 2816 O -2.4080 30.8730 -12.3210 O.2 176 LYS176 -0.2738 + 2817 CB -1.4050 30.0530 -15.0640 C.3 176 LYS176 -0.0258 + 2818 CG -1.1880 29.0900 -16.2870 C.3 176 LYS176 -0.0461 + 2819 CD -1.1180 30.0040 -17.5350 C.3 176 LYS176 -0.0126 + 2820 CE -0.3240 29.3360 -18.6550 C.3 176 LYS176 -0.0354 + 2821 NZ -1.0200 28.0730 -19.0990 N.4 176 LYS176 0.2185 + 2822 H -3.5870 28.9760 -14.1910 H 176 LYS176 0.1495 + 2823 HA -0.7130 28.4870 -13.5240 H 176 LYS176 0.0594 + 2824 HB2 -2.3300 30.6150 -15.1910 H 176 LYS176 0.0288 + 2825 HB3 -0.5680 30.7460 -14.9810 H 176 LYS176 0.0288 + 2826 HG2 -0.2610 28.5330 -16.1520 H 176 LYS176 0.0268 + 2827 HG3 -2.0230 28.3930 -16.3540 H 176 LYS176 0.0268 + 2828 HD2 -2.1270 30.2070 -17.8940 H 176 LYS176 0.0317 + 2829 HD3 -0.6300 30.9430 -17.2720 H 176 LYS176 0.0317 + 2830 HE2 -0.2450 30.0180 -19.5020 H 176 LYS176 0.0813 + 2831 HE3 0.6740 29.0870 -18.2950 H 176 LYS176 0.0813 + 2832 HZ1 -0.4890 27.6380 -19.8390 H 176 LYS176 0.1994 + 2833 HZ2 -1.0930 27.4360 -18.3190 H 176 LYS176 0.1994 + 2834 HZ3 -1.9450 28.2990 -19.4370 H 176 LYS176 0.1994 + 2835 N -0.2010 30.3900 -12.1470 N.am 177 TYR177 -0.3022 + 2836 CA -0.0060 31.3970 -11.1040 C.3 177 TYR177 0.1034 + 2837 C 1.4450 31.9070 -11.1140 C.2 177 TYR177 0.2343 + 2838 O 2.2890 31.1830 -11.6460 O.2 177 TYR177 -0.2738 + 2839 CB -0.3720 30.7770 -9.7870 C.3 177 TYR177 -0.0007 + 2840 CG 0.2890 29.5430 -9.2450 C.ar 177 TYR177 -0.0449 + 2841 CD1 1.4540 29.6860 -8.4690 C.ar 177 TYR177 -0.0551 + 2842 CD2 -0.2050 28.2790 -9.5490 C.ar 177 TYR177 -0.0551 + 2843 CE1 2.0600 28.5360 -7.9340 C.ar 177 TYR177 -0.0199 + 2844 CE2 0.3860 27.1250 -8.9900 C.ar 177 TYR177 -0.0199 + 2845 CZ 1.5280 27.2920 -8.1760 C.ar 177 TYR177 0.1169 + 2846 OH 2.1050 26.1520 -7.6410 O.3 177 TYR177 -0.5068 + 2847 H 0.5640 29.8160 -12.4710 H 177 TYR177 0.1495 + 2848 HA -0.7100 32.2160 -11.2520 H 177 TYR177 0.0598 + 2849 HB2 -0.2050 31.4980 -8.9870 H 177 TYR177 0.0336 + 2850 HB3 -1.4230 30.4880 -9.8010 H 177 TYR177 0.0336 + 2851 HD1 1.8680 30.6680 -8.2930 H 177 TYR177 0.0621 + 2852 HD2 -1.0470 28.1750 -10.2170 H 177 TYR177 0.0621 + 2853 HE1 2.9500 28.6260 -7.3280 H 177 TYR177 0.0654 + 2854 HE2 -0.0360 26.1510 -9.1900 H 177 TYR177 0.0654 + 2855 HH 1.6030 25.3810 -7.9140 H 177 TYR177 0.2921 + 2856 N 1.6660 33.0400 -10.5430 N.am 178 LYS178 -0.3025 + 2857 CA 3.0330 33.5820 -10.4390 C.3 178 LYS178 0.0994 + 2858 C 3.1830 34.2760 -9.0910 C.2 178 LYS178 0.2340 + 2859 O 2.2320 34.7760 -8.4770 O.2 178 LYS178 -0.2738 + 2860 CB 3.4130 34.5170 -11.5580 C.3 178 LYS178 -0.0258 + 2861 CG 2.5670 35.7700 -11.7610 C.3 178 LYS178 -0.0461 + 2862 CD 3.4720 36.7460 -12.5680 C.3 178 LYS178 -0.0126 + 2863 CE 2.9850 38.1650 -12.7190 C.3 178 LYS178 -0.0354 + 2864 NZ 1.4720 38.1680 -12.7450 N.4 178 LYS178 0.2185 + 2865 H 0.8970 33.5700 -10.1590 H 178 LYS178 0.1495 + 2866 HA 3.7550 32.7790 -10.5860 H 178 LYS178 0.0594 + 2867 HB2 4.4270 34.8830 -11.3980 H 178 LYS178 0.0288 + 2868 HB3 3.3650 33.9860 -12.5080 H 178 LYS178 0.0288 + 2869 HG2 1.6630 35.5130 -12.3130 H 178 LYS178 0.0268 + 2870 HG3 2.2940 36.1860 -10.7910 H 178 LYS178 0.0268 + 2871 HD2 4.4470 36.8210 -12.0860 H 178 LYS178 0.0317 + 2872 HD3 3.5970 36.3700 -13.5830 H 178 LYS178 0.0317 + 2873 HE2 3.3390 38.7620 -11.8790 H 178 LYS178 0.0813 + 2874 HE3 3.3690 38.5840 -13.6490 H 178 LYS178 0.0813 + 2875 HZ1 1.1380 39.1160 -12.8460 H 178 LYS178 0.1994 + 2876 HZ2 1.1470 37.6130 -13.5230 H 178 LYS178 0.1994 + 2877 HZ3 1.1190 37.7780 -11.8830 H 178 LYS178 0.1994 + 2878 N 4.4320 34.3100 -8.6980 N.am 179 PHE179 -0.3022 + 2879 CA 4.8290 34.9350 -7.4000 C.3 179 PHE179 0.1034 + 2880 C 5.3520 36.3220 -7.6140 C.2 179 PHE179 0.2343 + 2881 O 6.1710 36.5510 -8.5340 O.2 179 PHE179 -0.2738 + 2882 CB 5.8520 34.0810 -6.6780 C.3 179 PHE179 -0.0007 + 2883 CG 5.5640 32.6680 -6.4580 C.ar 179 PHE179 -0.0451 + 2884 CD1 6.2810 31.6320 -7.0590 C.ar 179 PHE179 -0.0585 + 2885 CD2 4.4780 32.3690 -5.5840 C.ar 179 PHE179 -0.0585 + 2886 CE1 5.8830 30.3040 -6.7830 C.ar 179 PHE179 -0.0615 + 2887 CE2 4.1270 31.0460 -5.2850 C.ar 179 PHE179 -0.0615 + 2888 CZ 4.8540 30.0300 -5.9320 C.ar 179 PHE179 -0.0617 + 2889 H 5.1550 33.9070 -9.2770 H 179 PHE179 0.1495 + 2890 HA 3.9790 34.9290 -6.7180 H 179 PHE179 0.0598 + 2891 HB2 6.7880 34.0850 -7.2360 H 179 PHE179 0.0336 + 2892 HB3 6.0230 34.4840 -5.6800 H 179 PHE179 0.0336 + 2893 HD1 7.1110 31.8580 -7.7120 H 179 PHE179 0.0620 + 2894 HD2 3.9080 33.1700 -5.1380 H 179 PHE179 0.0620 + 2895 HE1 6.3980 29.4780 -7.2510 H 179 PHE179 0.0618 + 2896 HE2 3.3300 30.8440 -4.5850 H 179 PHE179 0.0618 + 2897 HZ 4.5740 29.0060 -5.7360 H 179 PHE179 0.0618 + 2898 N 4.9720 37.2480 -6.7930 N.am 180 GLU180 -0.3025 + 2899 CA 5.3650 38.6740 -6.8760 C.3 180 GLU180 0.0998 + 2900 C 5.7330 39.2360 -5.5240 C.2 180 GLU180 0.2340 + 2901 O 5.1570 38.7750 -4.5160 O.2 180 GLU180 -0.2738 + 2902 CB 4.1850 39.5190 -7.3520 C.3 180 GLU180 -0.0201 + 2903 CG 3.6490 39.2250 -8.7390 C.3 180 GLU180 -0.0019 + 2904 CD 2.5850 40.2120 -9.1160 C.2 180 GLU180 0.0871 + 2905 OE1 1.7930 40.8760 -8.4810 O.co2 180 GLU180 -0.3090 + 2906 OE2 2.6350 40.3400 -10.3670 O.co2 180 GLU180 -0.8476 + 2907 H 4.3600 37.0200 -6.0230 H 180 GLU180 0.1495 + 2908 HA 6.2640 38.7690 -7.4850 H 180 GLU180 0.0595 + 2909 HB2 3.3420 39.3810 -6.6750 H 180 GLU180 0.0292 + 2910 HB3 4.4720 40.5710 -7.3640 H 180 GLU180 0.0292 + 2911 HG2 4.4610 39.2880 -9.4640 H 180 GLU180 0.0333 + 2912 HG3 3.2220 38.2220 -8.7590 H 180 GLU180 0.0333 + 2913 N 6.6500 40.1830 -5.4970 N.am 181 VAL181 -0.3022 + 2914 CA 7.0970 40.7860 -4.2430 C.3 181 VAL181 0.1017 + 2915 C 6.9290 42.3090 -4.3520 C.2 181 VAL181 0.2342 + 2916 O 7.4390 42.8710 -5.3540 O.2 181 VAL181 -0.2738 + 2917 CB 8.5280 40.3620 -3.8760 C.3 181 VAL181 -0.0197 + 2918 CG1 8.8180 40.8880 -2.4570 C.3 181 VAL181 -0.0605 + 2919 CG2 8.7310 38.8670 -3.9060 C.3 181 VAL181 -0.0605 + 2920 H 7.0630 40.5100 -6.3580 H 181 VAL181 0.1495 + 2921 HA 6.5620 40.3310 -3.4090 H 181 VAL181 0.0597 + 2922 HB 9.2280 40.7780 -4.6000 H 181 VAL181 0.0318 + 2923 HG11 9.8290 40.6040 -2.1630 H 181 VAL181 0.0233 + 2924 HG12 8.7290 41.9740 -2.4460 H 181 VAL181 0.0233 + 2925 HG13 8.1020 40.4580 -1.7560 H 181 VAL181 0.0233 + 2926 HG21 9.7610 38.6340 -3.6380 H 181 VAL181 0.0233 + 2927 HG22 8.0550 38.3940 -3.1940 H 181 VAL181 0.0233 + 2928 HG23 8.5230 38.4920 -4.9080 H 181 VAL181 0.0233 + 2929 N 6.2740 42.9040 -3.3840 N.am 182 TYR182 -0.3022 + 2930 CA 6.0660 44.3460 -3.4200 C.3 182 TYR182 0.1034 + 2931 C 6.7270 44.8810 -2.1520 C.2 182 TYR182 0.2343 + 2932 O 6.8290 44.1140 -1.1950 O.2 182 TYR182 -0.2738 + 2933 CB 4.6250 44.8460 -3.4960 C.3 182 TYR182 -0.0007 + 2934 CG 3.8760 44.4630 -4.7470 C.ar 182 TYR182 -0.0449 + 2935 CD1 3.4360 43.1470 -4.8750 C.ar 182 TYR182 -0.0551 + 2936 CD2 3.5930 45.3350 -5.7970 C.ar 182 TYR182 -0.0551 + 2937 CE1 2.7180 42.6430 -5.9530 C.ar 182 TYR182 -0.0199 + 2938 CE2 2.9090 44.8700 -6.9170 C.ar 182 TYR182 -0.0199 + 2939 CZ 2.4400 43.5580 -6.9770 C.ar 182 TYR182 0.1169 + 2940 OH 1.7390 43.1640 -8.1060 O.3 182 TYR182 -0.5068 + 2941 H 5.9130 42.3630 -2.6120 H 182 TYR182 0.1495 + 2942 HA 6.4950 44.7530 -4.3360 H 182 TYR182 0.0598 + 2943 HB2 4.0550 44.4430 -2.6590 H 182 TYR182 0.0336 + 2944 HB3 4.6150 45.9350 -3.4510 H 182 TYR182 0.0336 + 2945 HD1 3.6480 42.4290 -4.0970 H 182 TYR182 0.0621 + 2946 HD2 3.9040 46.3680 -5.7400 H 182 TYR182 0.0621 + 2947 HE1 2.4130 41.6070 -5.9620 H 182 TYR182 0.0654 + 2948 HE2 2.7350 45.5280 -7.7550 H 182 TYR182 0.0654 + 2949 HH 1.6400 43.9120 -8.6990 H 182 TYR182 0.2921 + 2950 N 7.0840 46.1620 -2.2110 N.am 183 GLU183 -0.3025 + 2951 CA 7.6360 46.7270 -0.9870 C.3 183 GLU183 0.0998 + 2952 C 7.2250 48.1780 -0.8050 C.2 183 GLU183 0.2340 + 2953 O 6.8850 48.8550 -1.7810 O.2 183 GLU183 -0.2738 + 2954 CB 9.1340 46.6100 -0.9540 C.3 183 GLU183 -0.0201 + 2955 CG 9.8330 47.7030 -0.1570 C.3 183 GLU183 -0.0019 + 2956 CD 11.3270 47.5890 -0.3300 C.2 183 GLU183 0.0871 + 2957 OE1 11.9020 46.5190 -0.3220 O.co2 183 GLU183 -0.3090 + 2958 OE2 11.8390 48.7100 -0.4920 O.co2 183 GLU183 -0.8476 + 2959 H 6.9650 46.6800 -3.0700 H 183 GLU183 0.1495 + 2960 HA 7.3260 46.1220 -0.1350 H 183 GLU183 0.0595 + 2961 HB2 9.4150 45.6590 -0.5020 H 183 GLU183 0.0292 + 2962 HB3 9.5250 46.6590 -1.9700 H 183 GLU183 0.0292 + 2963 HG2 9.5040 48.6790 -0.5120 H 183 GLU183 0.0333 + 2964 HG3 9.5850 47.5990 0.8990 H 183 GLU183 0.0333 + 2965 N 7.2490 48.5710 0.4420 N.am 184 LYS184 -0.3025 + 2966 CA 6.9900 49.9820 0.8340 C.3 184 LYS184 0.0994 + 2967 C 7.8760 50.2690 2.0450 C.2 184 LYS184 0.2340 + 2968 O 8.5510 49.4210 2.6690 O.2 184 LYS184 -0.2738 + 2969 CB 5.5230 50.2660 1.0550 C.3 184 LYS184 -0.0258 + 2970 CG 5.0190 49.8670 2.4190 C.3 184 LYS184 -0.0461 + 2971 CD 4.0290 50.8460 3.0380 C.3 184 LYS184 -0.0126 + 2972 CE 3.8080 50.4090 4.4750 C.3 184 LYS184 -0.0354 + 2973 NZ 3.0780 51.4030 5.2940 N.4 184 LYS184 0.2185 + 2974 H 7.4480 47.9070 1.1770 H 184 LYS184 0.1495 + 2975 HA 7.1350 50.6320 -0.0290 H 184 LYS184 0.0594 + 2976 HB2 5.3390 51.3350 0.9450 H 184 LYS184 0.0288 + 2977 HB3 4.9320 49.7180 0.3210 H 184 LYS184 0.0288 + 2978 HG2 4.5130 48.9040 2.3520 H 184 LYS184 0.0268 + 2979 HG3 5.8590 49.7880 3.1090 H 184 LYS184 0.0268 + 2980 HD2 4.4430 51.8540 3.0020 H 184 LYS184 0.0317 + 2981 HD3 3.0930 50.8190 2.4800 H 184 LYS184 0.0317 + 2982 HE2 3.2260 49.4870 4.4900 H 184 LYS184 0.0813 + 2983 HE3 4.7710 50.2380 4.9560 H 184 LYS184 0.0813 + 2984 HZ1 2.9670 51.0490 6.2330 H 184 LYS184 0.1994 + 2985 HZ2 3.6000 52.2670 5.3200 H 184 LYS184 0.1994 + 2986 HZ3 2.1690 51.5720 4.8880 H 184 LYS184 0.1994 + 2987 N 7.9280 51.5270 2.4340 N.am 185 ASN185 -0.3020 + 2988 CA 8.7200 52.0180 3.5870 C.3 185 ASN185 0.1076 + 2989 C 8.3350 53.4990 3.7360 C.2 185 ASN185 0.2343 + 2990 O 8.7320 54.3800 2.9660 O.2 185 ASN185 -0.2738 + 2991 CB 10.2110 51.7100 3.5230 C.3 185 ASN185 0.0506 + 2992 CG 10.9300 51.9700 4.8360 C.2 185 ASN185 0.2127 + 2993 OD1 10.3360 52.5690 5.7550 O.2 185 ASN185 -0.2760 + 2994 ND2 12.1830 51.5620 5.0350 N.am 185 ASN185 -0.3293 + 2995 H 7.4040 52.2320 1.9350 H 185 ASN185 0.1495 + 2996 HA 8.5860 51.3440 4.4330 H 185 ASN185 0.0599 + 2997 HB2 10.3550 50.6600 3.2700 H 185 ASN185 0.0381 + 2998 HB3 10.6790 52.3340 2.7610 H 185 ASN185 0.0381 + 2999 HD22 12.6400 51.7470 5.9160 H 185 ASN185 0.1449 + 3000 HD21 12.6750 51.0680 4.3040 H 185 ASN185 0.1449 + 3001 N 7.5240 53.6750 4.7590 N.am 186 ASP186 -0.3054 + 3002 CA 6.9260 54.9520 5.1820 C.3 186 ASP186 0.0685 + 3003 C 7.0870 55.1540 6.6980 C.2 186 ASP186 0.0623 + 3004 O 8.0780 54.5190 7.1630 O.co2 186 ASP186 -0.5479 + 3005 CB 5.4660 54.9070 4.7080 C.3 186 ASP186 0.0197 + 3006 CG 4.6530 53.7910 5.3520 C.2 186 ASP186 0.0892 + 3007 OD1 5.1570 53.0030 6.1750 O.co2 186 ASP186 -0.3089 + 3008 OD2 3.4390 53.7190 5.0000 O.co2 186 ASP186 -0.8475 + 3009 OXT 6.2870 55.8730 7.3340 O.co2 186 ASP186 -0.5479 + 3010 H 7.2600 52.8890 5.3350 H 186 ASP186 0.1494 + 3011 HA 7.3690 55.7680 4.6110 H 186 ASP186 0.0564 + 3012 HB2 4.9760 55.8500 4.9510 H 186 ASP186 0.0354 + 3013 HB3 5.4380 54.7500 3.6300 H 186 ASP186 0.0354 +@<TRIPOS>BOND + 1 2832 2821 1 + 2 2830 2820 1 + 3 2834 2821 1 + 4 2821 2820 1 + 5 2821 2833 1 + 6 2820 2831 1 + 7 2820 2819 1 + 8 2743 2741 ar + 9 2828 2819 1 + 10 2819 2829 1 + 11 2819 2818 1 + 12 2232 2225 1 + 13 2741 2742 ar + 14 2741 2740 1 + 15 2715 2708 1 + 16 2711 2706 1 + 17 2827 2818 1 + 18 2234 2225 1 + 19 2818 2826 1 + 20 2818 2817 1 + 21 2749 2740 1 + 22 2712 2707 1 + 23 2233 2225 1 + 24 2225 2224 1 + 25 2717 2708 1 + 26 2708 2706 1 + 27 2708 2716 1 + 28 2792 2788 1 + 29 2740 2748 1 + 30 2740 2739 1 + 31 2706 2707 1 + 32 2706 2703 1 + 33 2709 2702 1 + 34 2793 2788 1 + 35 2790 2789 2 + 36 2707 2713 1 + 37 2707 2714 1 + 38 168 161 1 + 39 2701 2694 1 + 40 2700 2694 1 + 41 2746 2739 1 + 42 2824 2817 1 + 43 2788 2789 1 + 44 2788 2787 1 + 45 2817 2825 1 + 46 2817 2814 1 + 47 2699 2691 1 + 48 2229 2222 1 + 49 2747 2739 1 + 50 2739 2736 1 + 51 2789 2794 am + 52 2248 2240 1 + 53 2705 2704 2 + 54 2251 2243 1 + 55 2694 2691 1 + 56 2694 2695 1 + 57 2702 2703 1 + 58 2702 2692 am + 59 160 159 2 + 60 2224 2223 1 + 61 2221 2220 2 + 62 2703 2704 1 + 63 2703 2710 1 + 64 161 159 am + 65 161 169 1 + 66 2822 2813 1 + 67 2243 2250 1 + 68 2243 2241 am + 69 2791 2787 1 + 70 2691 2692 1 + 71 2691 2690 1 + 72 2787 2767 am + 73 2228 2222 1 + 74 2704 2718 am + 75 2222 2223 1 + 76 2222 2219 1 + 77 159 158 1 + 78 2249 2240 1 + 79 2814 2813 1 + 80 2814 2823 1 + 81 2814 2815 1 + 82 2240 2241 1 + 83 2240 2239 1 + 84 2245 2236 1 + 85 2813 2796 am + 86 2695 2696 ar + 87 2695 2697 ar + 88 2874 2863 1 + 89 2688 2683 1 + 90 2803 2795 1 + 91 2692 2693 2 + 92 2241 2242 2 + 93 2872 2862 1 + 94 2230 2223 1 + 95 2794 2795 1 + 96 2794 2802 1 + 97 2876 2864 1 + 98 2258 2257 ar + 99 2223 2231 1 + 100 2682 2681 2 + 101 2736 2745 1 + 102 2736 2735 1 + 103 2736 2737 1 + 104 2220 2219 1 + 105 2220 2235 am + 106 2721 2720 2 + 107 2767 2768 2 + 108 2767 2766 1 + 109 2796 2795 1 + 110 2796 2797 2 + 111 2690 2681 am + 112 2690 2698 1 + 113 2720 2735 am + 114 2720 2719 1 + 115 2795 2798 1 + 116 2735 2744 1 + 117 2718 2719 1 + 118 2718 2727 1 + 119 2260 2252 1 + 120 2728 2719 1 + 121 2219 2227 1 + 122 2219 2218 1 + 123 2875 2864 1 + 124 2236 2239 1 + 125 2236 2235 1 + 126 2236 2237 1 + 127 2681 2680 1 + 128 2864 2863 1 + 129 2864 2877 1 + 130 2863 2862 1 + 131 2863 2873 1 + 132 2262 2256 1 + 133 2815 2816 2 + 134 2815 2835 am + 135 2239 2247 1 + 136 2239 2246 1 + 137 2689 2684 1 + 138 2737 2738 2 + 139 2737 2750 am + 140 2683 2687 1 + 141 2683 2684 1 + 142 2683 2680 1 + 143 2862 2871 1 + 144 2862 2861 1 + 145 2235 2244 1 + 146 2719 2722 1 + 147 2257 2259 ar + 148 2257 2256 1 + 149 2868 2860 1 + 150 2847 2835 1 + 151 158 166 1 + 152 158 167 1 + 153 158 157 1 + 154 2775 2766 1 + 155 2869 2861 1 + 156 2582 2577 1 + 157 2759 2750 1 + 158 2835 2836 1 + 159 165 157 1 + 160 2806 2799 1 + 161 2774 2765 1 + 162 2766 2765 1 + 163 2766 2769 1 + 164 2750 2751 1 + 165 2252 2237 am + 166 2252 2253 1 + 167 2805 2799 1 + 168 2256 2263 1 + 169 2256 2253 1 + 170 2765 2752 am + 171 2733 2726 1 + 172 2760 2751 1 + 173 2226 2218 1 + 174 2861 2860 1 + 175 2861 2870 1 + 176 2680 2686 1 + 177 2680 2679 1 + 178 2218 2201 am + 179 2237 2238 2 + 180 2838 2837 2 + 181 157 164 1 + 182 157 154 1 + 183 2809 2800 1 + 184 2734 2726 1 + 185 2798 2799 1 + 186 2798 2800 1 + 187 2798 2804 1 + 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/receptor.prm Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,3 @@ +RBT_PARAMETER_FILE_V1.00 +RECEPTOR_FILE receptor.mol2 +RECEPTOR_FLEX 3.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/select_points_output.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,49 @@ +Frankenstein_ligand +Galaxy select_points_sdf tool + + 43 0 0 0 0 0 0 0 0 0999 V2000 + 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1910 -5.0190 26.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 -3.4430 27.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4960 -3.4980 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4660 6.3160 24.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0740 5.3880 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7690 -1.8980 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7670 0.2590 17.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1620 4.6860 25.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1320 0.2510 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2750 -1.8280 28.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9910 0.4280 28.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8910 -1.7080 26.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0170 1.3310 24.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1930 2.3160 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9740 3.1250 23.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3170 3.0110 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9560 1.4220 21.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 +M END +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/select_points_output_v3000.sdf Mon May 04 07:41:13 2020 -0400 @@ -0,0 +1,49 @@ +Frankenstein_ligand +Galaxy select_points_sdf tool + + 43 0 0 0 0 0 0 0 0 0999 V2000 + 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1910 -5.0190 26.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 -3.4430 27.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4960 -3.4980 24.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5220 5.3850 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4660 6.3160 24.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0740 5.3880 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1760 3.3750 22.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1390 2.4870 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7690 -1.8980 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2630 -0.1570 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1560 -0.2070 20.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7670 0.2590 17.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1890 0.9760 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5280 0.5220 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1620 4.6860 25.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1320 0.2510 25.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2750 -1.8280 28.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5170 1.3480 30.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9910 0.4280 28.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8910 -1.7080 26.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5080 2.5200 29.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5820 -2.7550 24.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0170 1.3310 24.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1930 2.3160 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9740 3.1250 23.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7660 3.1150 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3930 -0.3170 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 -1.7070 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3170 3.0110 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -0.4970 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9560 1.4220 21.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9550 -5.4170 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 +M END +$$$$