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(-) [+]
line wrap: on
line diff
--- /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  0  0  0  0  0
+   -1.3714    2.0694   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.6424   -1.9351    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1 13  1  0  0  0  0
+  1 14  1  0  0  0  0
+  1 15  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  6  2  0  0  0  0
+  3  4  2  0  0  0  0
+  3 16  1  0  0  0  0
+  4  5  1  0  0  0  0
+  4 17  1  0  0  0  0
+  5  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  7  9  1  0  0  0  0
+  7 12  1  0  0  0  0
+  8 18  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  1  0  0  0  0
+M  END
+$$$$
+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
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+   -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
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+   -4.2442   26.5599    4.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -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
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+   -4.0329   29.7742    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -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
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,602 @@
+
+     RDKit          3D
+
+ 13 13  0  0  0  0  0  0  0  0999 V2000
+    9.8790   -5.4960   26.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.4790   -4.3410   26.0680 S   0  0  1  0  0  0  0  0  0  0  0  0
+    7.1910   -5.0190   26.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.4340   -3.4430   27.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.4960   -3.4980   24.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
+    9.7540   -3.0340   24.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.5680   -1.8260   23.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.8760   -1.0500   23.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.9060   -1.4610   22.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.1060   -0.7790   22.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.2770    0.3180   23.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.2420    0.7320   23.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.0390    0.0410   23.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  1
+  2  3  2  0
+  2  4  2  0
+  2  5  1  0
+  5  6  1  0
+  6  7  1  0
+  7  8  1  0
+  8  9  2  0
+  8 13  1  0
+  9 10  1  0
+ 13 12  2  0
+ 10 11  2  0
+ 11 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+    9.5220    5.3850   22.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.6910    5.7360   23.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.4660    6.3160   24.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
+   12.0740    5.3880   23.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
+   12.4920    4.6500   22.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.1760    3.3750   22.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.2100    2.3170   23.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.1390    2.4870   24.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.5720    1.3010   24.5250 N   0  0  0  0  0  0  0  0  0  0  0  0
+   11.2360    0.3380   23.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.0300   -1.0620   23.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.8800   -1.8120   22.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.9290   -1.1860   22.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.1280    0.1820   22.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.2670    0.9460   23.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.7690   -1.8980   21.4040 F   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  2  3  2  0
+  2  4  1  0
+  4  5  1  0
+  5  6  1  0
+  6  7  1  0
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+  7 15  1  0
+  8  9  1  0
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+  9 10  1  0
+ 10 11  1  0
+ 11 12  2  0
+ 12 13  1  0
+ 13 14  2  0
+ 13 16  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+   10.1640   -0.7840   22.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.2630   -0.1570   21.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    8.0140   -0.7980   21.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1560   -0.2070   20.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5230   -0.2650   18.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.7670    0.2590   17.8050 N   0  0  0  0  0  0  0  0  0  0  0  0
+    5.6370    0.8610   18.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1890    0.9760   19.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9640    0.4250   20.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.5280    0.5220   21.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  2  3  2  0
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+  5 10  1  0
+  6  7  1  0
+ 10  9  2  0
+ 10 11  1  0
+  7  8  2  0
+  8  9  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 14 14  0  0  0  0  0  0  0  0999 V2000
+   11.6590   -1.5020   21.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.3210   -1.6370   23.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
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+   10.5430    4.9880   23.8640 S   0  0  2  0  0  0  0  0  0  0  0  0
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+   10.2430    5.3260   25.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
+    9.1560    5.0760   22.8630 N   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
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+  8  9  1  0
+  8 11  1  0
+ 11 12  2  0
+ 11 13  2  0
+ 11 14  1  6
+M  END
+$$$$
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
+    9.9350   -0.5190   25.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.1510   -0.4990   24.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   11.5660    6.0820   23.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
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+  9 12  1  0
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+ 12 14  2  0
+ 12 15  1  1
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+    8.9400   -0.0330   27.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.0630   -0.5050   26.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  1  2  1  0
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+ 11 10  2  0
+  6  7  2  0
+  7  8  1  0
+  7 10  1  0
+  8  9  3  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 19  0  0  0  0  0  0  0  0999 V2000
+    5.8590    3.5410   30.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0820    2.6750   29.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   11.7390   -0.2970   24.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  1  2  1  0
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+ 18 17  2  0
+ 14 15  2  0
+ 15 16  1  0
+ 15 17  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 13 14  0  0  0  0  0  0  0  0999 V2000
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+   13.2070   -1.2250   22.2850 S   0  0  0  0  0  0  0  0  0  0  0  0
+   11.7550   -1.8900   22.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  2  1  1  1
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+  6  7  1  0
+  7  8  1  0
+  7 11  2  0
+  8  9  2  0
+ 11 10  1  0
+  9 10  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+    8.8190   -0.3940   21.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 16 15  2  0
+ 13 14  2  0
+ 14 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 19  0  0  0  0  0  0  0  0999 V2000
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+    3.0520    2.1780   23.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  1  2  2  0
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+  3  4  1  0
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+ 16 17  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+    8.8150    0.1360   21.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    5.7290    0.6970   20.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.2090    1.1130   18.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9450    0.8930   17.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.1270    0.2980   17.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
+    7.6630   -0.1160   18.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0
+  2  3  1  0
+  2 10  1  0
+  4  3  1  1
+ 10 11  1  0
+  4  5  1  0
+  4  9  1  0
+  5  6  1  0
+  9  8  1  0
+  6  7  1  0
+  7  8  1  0
+ 11 12  2  0
+ 11 16  1  0
+ 12 13  1  0
+ 16 15  2  0
+ 13 14  2  0
+ 14 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 13 14  0  0  0  0  0  0  0  0999 V2000
+   10.3170    3.0110   22.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
+    9.5290    1.7710   22.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.1930    1.2720   21.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
+    9.1480    1.1080   23.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
+    7.8240    1.0110   23.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.4350   -0.4970   23.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.8030   -1.1880   23.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.7260   -0.4540   23.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
+   11.1510   -0.5360   23.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.1570    0.3870   23.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.4110    0.1800   22.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.2160   -1.2120   21.7920 S   0  0  0  0  0  0  0  0  0  0  0  0
+   11.5290   -1.5290   22.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  2  3  2  0
+  4  2  1  6
+  4  5  1  0
+  4  8  1  0
+  5  6  1  0
+  8  7  1  0
+  8  9  1  6
+  6  7  1  0
+  9 10  1  0
+  9 13  2  0
+ 10 11  2  0
+ 13 12  1  0
+ 11 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+    9.5010    5.0330   22.9960 N   0  0  0  0  0  0  0  0  0  0  0  0
+   12.5900    0.9820   23.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.3470    5.0850   25.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
+   11.3510    1.0470   23.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.7070    6.0420   23.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   10.8100    2.3190   24.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.4810    3.5080   23.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.7250    3.3780   23.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.2860    2.1310   22.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.3900   -0.7680   22.6610 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   10.8200    5.0300   23.9710 S   0  0  2  0  0  0  0  0  0  0  0  0
+ 11  1  1  6
+ 11  3  2  0
+ 11  5  2  0
+ 11  7  1  0
+  2  4  2  0
+  2  9  1  0
+  2 10  1  0
+  4  6  1  0
+  9  8  2  0
+  6  7  2  0
+  7  8  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+  7  7  0  0  0  0  0  0  0  0999 V2000
+    3.7850    2.0230   19.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7510    1.1870   19.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1930    0.1020   19.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1180   -0.7710   19.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
+    6.6310   -0.5440   18.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.2960    0.4610   17.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3600    1.3160   17.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  2  3  2  0
+  2  7  1  0
+  3  4  1  0
+  7  6  2  0
+  4  5  2  0
+  5  6  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
+    9.9560    1.4220   21.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
+    9.8170    0.4550   21.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.3620   -5.9270   25.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
+    9.6490   -0.6980   22.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.2640   -1.8400   22.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
+    8.9450   -0.5990   23.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.5930   -4.0990   25.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
+    8.8740   -1.7100   24.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.5130   -2.9150   24.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.1850   -2.9020   23.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.9550   -5.4170   24.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.9660   -5.9220   23.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5010   -5.7070   24.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.3510   -4.8000   26.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.7670   -4.2080   26.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  3  0
+  2  4  1  0
+  4  5  2  0
+  4  6  1  0
+  3 13  1  0
+  3 14  1  0
+ 13 12  1  0
+ 14 15  1  0
+  5 10  1  0
+  6  8  2  0
+ 10  9  2  0
+  8  9  1  0
+  7  9  1  0
+  7 11  1  0
+  7 15  1  0
+ 11 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 19 21  0  0  0  0  0  0  0  0999 V2000
+   13.9130   -1.2590   23.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.5110   -0.9700   23.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
+    9.1000    1.2550   21.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
+   11.6150   -1.9330   22.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.9240   -0.2280   22.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
+   10.1650   -1.5840   23.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.7830    0.2880   17.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
+   10.7420    0.7360   23.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7860    1.4690   18.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
+   12.1970    0.4050   23.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.1590    0.1020   21.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.3780   -1.0090   20.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5260   -0.4030   19.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.7680   -0.4040   18.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.8860    0.7470   18.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.0720    1.8050   19.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.4050    1.4630   20.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.5480    0.7300   21.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3230    0.3480   20.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  2  4  1  0
+  2 10  1  0
+  4  6  1  0
+ 10  8  1  0
+  3 11  2  0
+ 11  5  1  0
+ 11 12  1  0
+  6  5  1  0
+  5  8  1  0
+  7 14  1  0
+  7 15  1  0
+ 14 13  2  0
+ 15  9  2  0
+ 15 19  1  0
+  9 16  1  0
+ 16 17  2  0
+ 12 13  1  0
+ 13 19  1  0
+ 19 18  2  0
+ 17 18  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 19  0  0  0  0  0  0  0  0999 V2000
+    8.5420    0.5850   24.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
+    7.7940    1.3450   24.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.2640    2.3450   23.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
+    9.9260    0.9180   25.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
+   14.0600   -1.8530   20.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
+    3.5640    0.9570   23.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   10.8450    0.2990   24.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.4250    0.8450   23.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
+   12.0070    0.9620   23.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.8550    0.3860   22.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.5210   -0.8490   22.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.3580   -1.4190   21.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.3630   -1.5210   22.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.5270   -0.9460   23.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.5720    0.7280   25.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.1400    0.2280   24.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.3070    0.9270   22.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7020    1.5370   22.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  1  4  1  0
+  2  3  2  0
+  2  8  1  0
+  4  7  1  0
+  8 15  1  0
+  8 18  1  0
+  7  9  2  0
+  7 14  1  0
+  5 12  3  0
+ 12 11  1  0
+  6 16  1  0
+  6 17  1  0
+ 16 15  1  0
+ 17 18  1  0
+  9 10  1  0
+ 14 13  2  0
+ 10 11  2  0
+ 11 13  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/input_v3000.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,721 @@
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 13 13 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 9.879 -5.496 26.173 0
+M  V30 2 S 8.479 -4.341 26.068 0
+M  V30 3 O 7.191 -5.019 26.229 0
+M  V30 4 O 8.434 -3.443 27.212 0
+M  V30 5 N 8.496 -3.498 24.592 0
+M  V30 6 C 9.754 -3.034 24.058 0
+M  V30 7 C 9.568 -1.826 23.151 0
+M  V30 8 C 10.876 -1.05 23.144 0
+M  V30 9 C 11.906 -1.461 22.316 0
+M  V30 10 C 13.106 -0.779 22.318 0
+M  V30 11 C 13.277 0.318 23.15 0
+M  V30 12 C 12.242 0.732 23.981 0
+M  V30 13 C 11.039 0.041 23.983 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=1
+M  V30 2 2 2 3
+M  V30 3 2 2 4
+M  V30 4 1 2 5
+M  V30 5 1 5 6
+M  V30 6 1 6 7
+M  V30 7 1 7 8
+M  V30 8 2 8 9
+M  V30 9 1 8 13
+M  V30 10 1 9 10
+M  V30 11 2 10 11
+M  V30 12 1 11 12
+M  V30 13 2 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 17 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 9.522 5.385 22.964 0
+M  V30 2 C 10.691 5.736 23.881 0
+M  V30 3 O 10.466 6.316 24.874 0
+M  V30 4 N 12.074 5.388 23.622 0
+M  V30 5 C 12.492 4.65 22.451 0
+M  V30 6 C 13.176 3.375 22.918 0
+M  V30 7 C 12.21 2.317 23.457 0
+M  V30 8 C 11.139 2.487 24.321 0
+M  V30 9 N 10.572 1.301 24.525 0
+M  V30 10 C 11.236 0.338 23.821 0
+M  V30 11 C 11.03 -1.062 23.693 0
+M  V30 12 C 11.88 -1.812 22.883 0
+M  V30 13 C 12.929 -1.186 22.198 0
+M  V30 14 C 13.128 0.182 22.323 0
+M  V30 15 C 12.267 0.946 23.147 0
+M  V30 16 F 13.769 -1.898 21.404 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 2 4
+M  V30 4 1 4 5
+M  V30 5 1 5 6
+M  V30 6 1 6 7
+M  V30 7 2 7 8
+M  V30 8 1 7 15
+M  V30 9 1 8 9
+M  V30 10 1 9 10
+M  V30 11 2 15 10
+M  V30 12 1 10 11
+M  V30 13 2 11 12
+M  V30 14 1 12 13
+M  V30 15 2 13 14
+M  V30 16 1 13 16
+M  V30 17 1 15 14
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 10.164 -0.784 22.54 0
+M  V30 2 C 9.263 -0.157 21.478 0
+M  V30 3 O 9.587 0.859 20.967 0
+M  V30 4 N 8.014 -0.798 21.104 0
+M  V30 5 C 7.156 -0.207 20.089 0
+M  V30 6 C 7.523 -0.265 18.751 0
+M  V30 7 N 6.767 0.259 17.805 0
+M  V30 8 C 5.637 0.861 18.103 0
+M  V30 9 C 5.189 0.976 19.412 0
+M  V30 10 C 5.964 0.425 20.434 0
+M  V30 11 C 5.528 0.522 21.894 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 2 4
+M  V30 4 1 4 5
+M  V30 5 2 5 6
+M  V30 6 1 5 10
+M  V30 7 1 6 7
+M  V30 8 2 7 8
+M  V30 9 1 8 9
+M  V30 10 2 10 9
+M  V30 11 1 10 11
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 14 14 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 11.659 -1.502 21.806 0
+M  V30 2 O 12.321 -1.637 23.035 0
+M  V30 3 C 13.073 -0.525 23.444 0
+M  V30 4 O 14.218 -0.657 23.684 0
+M  V30 5 C 12.42 0.849 23.571 0
+M  V30 6 C 11.17 0.983 24.168 0
+M  V30 7 C 10.588 2.24 24.264 0
+M  V30 8 C 11.27 3.343 23.759 0
+M  V30 9 C 12.512 3.207 23.159 0
+M  V30 10 C 13.085 1.956 23.065 0
+M  V30 11 S 10.543 4.988 23.864 0
+M  V30 12 O 11.527 6.005 23.481 0
+M  V30 13 O 10.243 5.326 25.257 0
+M  V30 14 N 9.156 5.076 22.863 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 2 3 4
+M  V30 4 1 3 5
+M  V30 5 2 5 6
+M  V30 6 1 5 10
+M  V30 7 1 6 7
+M  V30 8 2 7 8
+M  V30 9 1 8 9
+M  V30 10 1 8 11
+M  V30 11 2 10 9
+M  V30 12 2 11 12
+M  V30 13 2 11 13
+M  V30 14 1 11 14 CFG=6
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 15 16 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 9.935 -0.519 25.099 0
+M  V30 2 N 11.151 -0.499 24.314 0
+M  V30 3 C 11.474 -1.689 23.578 0
+M  V30 4 C 12.697 -1.643 22.689 0
+M  V30 5 C 13.671 -0.515 22.98 0
+M  V30 6 C 12.922 0.832 23.205 0
+M  V30 7 C 13.477 2.046 22.748 0
+M  V30 8 C 12.789 3.242 22.951 0
+M  V30 9 C 11.542 3.203 23.613 0
+M  V30 10 C 10.985 2.006 24.067 0
+M  V30 11 C 11.683 0.797 23.859 0
+M  V30 12 S 10.612 4.716 23.911 0
+M  V30 13 O 10.162 4.686 25.304 0
+M  V30 14 O 9.335 4.69 23.184 0
+M  V30 15 N 11.566 6.082 23.538 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 11
+M  V30 4 1 3 4
+M  V30 5 1 4 5
+M  V30 6 1 5 6
+M  V30 7 2 11 6
+M  V30 8 1 6 7
+M  V30 9 2 7 8
+M  V30 10 1 8 9
+M  V30 11 2 9 10
+M  V30 12 1 9 12
+M  V30 13 1 11 10
+M  V30 14 2 12 13
+M  V30 15 2 12 14
+M  V30 16 1 12 15 CFG=1
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 8.94 -0.033 27.796 0
+M  V30 2 C 9.063 -0.505 26.355 0
+M  V30 3 N 10.132 0.251 25.738 0
+M  V30 4 C 10.93 -0.252 24.643 0
+M  V30 5 C 10.571 -1.39 23.931 0
+M  V30 6 C 11.365 -1.819 22.878 0
+M  V30 7 C 12.505 -1.087 22.565 0
+M  V30 8 C 13.425 -1.516 21.429 0
+M  V30 9 N 14.117 -1.821 20.577 0
+M  V30 10 C 12.797 0.04 23.321 0
+M  V30 11 N 12.014 0.425 24.323 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 3 4
+M  V30 4 2 4 5
+M  V30 5 1 4 11
+M  V30 6 1 5 6
+M  V30 7 2 6 7
+M  V30 8 1 7 8
+M  V30 9 1 7 10
+M  V30 10 3 8 9
+M  V30 11 2 11 10
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 18 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 5.859 3.541 30.972 0
+M  V30 2 N 6.082 2.675 29.814 0
+M  V30 3 O 7.275 -1.828 28.156 0
+M  V30 4 C 5.517 1.348 30.044 0
+M  V30 5 N 6.991 0.428 28.289 0
+M  V30 6 O 8.891 -1.708 26.008 0
+M  V30 7 C 5.62 0.5 28.799 0
+M  V30 8 C 7.746 1.686 28.303 0
+M  V30 9 C 7.508 2.52 29.544 0
+M  V30 10 C 7.511 -0.691 27.746 0
+M  V30 11 C 8.362 -0.487 26.504 0
+M  V30 12 C 10.016 -1.615 25.229 0
+M  V30 13 C 10.582 -2.755 24.68 0
+M  V30 14 C 11.719 -2.642 23.894 0
+M  V30 15 C 12.315 -1.42 23.641 0
+M  V30 16 C 13.552 -1.313 22.788 0
+M  V30 17 C 11.739 -0.297 24.197 0
+M  V30 18 C 10.602 -0.379 24.981 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 4
+M  V30 3 1 2 9
+M  V30 4 2 3 10
+M  V30 5 1 4 7
+M  V30 6 1 10 5
+M  V30 7 1 7 5
+M  V30 8 1 5 8
+M  V30 9 1 6 11
+M  V30 10 1 6 12
+M  V30 11 1 9 8
+M  V30 12 1 10 11
+M  V30 13 2 12 13
+M  V30 14 1 12 18
+M  V30 15 1 13 14
+M  V30 16 2 14 15
+M  V30 17 1 15 16
+M  V30 18 1 15 17
+M  V30 19 2 18 17
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 13 14 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 9.065 -4.737 27.698 0
+M  V30 2 C 9.263 -5.04 26.338 0
+M  V30 3 C 10.552 -4.538 25.949 0
+M  V30 4 C 10.481 -3.038 25.685 0
+M  V30 5 N 9.73 -2.784 24.499 0
+M  V30 6 C 9.686 -1.617 24.127 0
+M  V30 7 C 11.077 -1.232 23.612 0
+M  V30 8 C 11.969 -0.132 24.171 0
+M  V30 9 C 13.203 -0.089 23.441 0
+M  V30 10 S 13.207 -1.225 22.285 0
+M  V30 11 C 11.755 -1.89 22.536 0
+M  V30 12 C 8.56 -3.621 24.346 0
+M  V30 13 C 8.175 -4.483 25.564 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=1
+M  V30 2 1 2 3
+M  V30 3 1 2 13
+M  V30 4 1 3 4
+M  V30 5 1 4 5
+M  V30 6 1 5 6
+M  V30 7 1 5 12
+M  V30 8 1 6 7
+M  V30 9 1 7 8
+M  V30 10 2 7 11
+M  V30 11 2 8 9
+M  V30 12 1 9 10
+M  V30 13 1 11 10
+M  V30 14 1 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 17 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 9.35 0.582 20.901 0
+M  V30 2 C 8.819 -0.394 21.324 0
+M  V30 3 N 9.475 -1.174 22.337 0
+M  V30 4 C 10.748 -0.702 22.795 0
+M  V30 5 C 11.904 -1.071 22.128 0
+M  V30 6 C 13.127 -0.595 22.568 0
+M  V30 7 C 13.175 0.253 23.664 0
+M  V30 8 C 12.006 0.622 24.323 0
+M  V30 9 C 10.786 0.145 23.888 0
+M  V30 10 N 7.525 -0.84 20.854 0
+M  V30 11 C 6.799 -0.121 19.829 0
+M  V30 12 C 5.592 0.482 20.163 0
+M  V30 13 C 4.918 1.164 19.155 0
+M  V30 14 C 5.47 1.184 17.877 0
+M  V30 15 N 6.614 0.589 17.611 0
+M  V30 16 C 7.294 -0.056 18.533 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 10
+M  V30 4 1 3 4
+M  V30 5 2 4 5
+M  V30 6 1 4 9
+M  V30 7 1 5 6
+M  V30 8 2 6 7
+M  V30 9 1 7 8
+M  V30 10 2 9 8
+M  V30 11 1 10 11
+M  V30 12 2 11 12
+M  V30 13 1 11 16
+M  V30 14 1 12 13
+M  V30 15 2 13 14
+M  V30 16 1 14 15
+M  V30 17 2 16 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 18 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 3.017 1.331 24.236 0
+M  V30 2 C 3.052 2.178 23.393 0
+M  V30 3 N 4.193 2.316 22.503 0
+M  V30 4 C 5.325 1.419 22.576 0
+M  V30 5 C 4.994 0.189 21.735 0
+M  V30 6 C 5.415 0.311 20.271 0
+M  V30 7 C 6.482 -0.459 19.805 0
+M  V30 8 C 6.86 -0.34 18.474 0
+M  V30 9 N 6.222 0.474 17.664 0
+M  V30 10 C 5.19 1.211 18.08 0
+M  V30 11 C 4.743 1.17 19.397 0
+M  V30 12 N 1.974 3.125 23.19 0
+M  V30 13 C 0.779 3.164 24.006 0
+M  V30 14 C 0.674 4.602 24.521 0
+M  V30 15 C -0.645 4.853 25.235 0
+M  V30 16 C -1.817 4.544 24.313 0
+M  V30 17 C -1.766 3.115 23.79 0
+M  V30 18 C -0.417 2.761 23.156 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 12
+M  V30 4 1 3 4
+M  V30 5 1 4 5
+M  V30 6 1 5 6
+M  V30 7 2 6 7
+M  V30 8 1 6 11
+M  V30 9 1 7 8
+M  V30 10 2 8 9
+M  V30 11 1 9 10
+M  V30 12 2 11 10
+M  V30 13 1 13 12 CFG=6
+M  V30 14 1 13 14
+M  V30 15 1 13 18
+M  V30 16 1 14 15
+M  V30 17 1 15 16
+M  V30 18 1 16 17
+M  V30 19 1 18 17
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 16 17 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 O 9.383 0.876 21.023 0
+M  V30 2 C 8.815 0.136 21.759 0
+M  V30 3 C 9.393 -0.317 23.094 0
+M  V30 4 C 10.919 -0.31 23.071 0
+M  V30 5 C 11.442 -1.375 22.111 0
+M  V30 6 C 12.951 -1.551 22.211 0
+M  V30 7 C 13.435 -1.707 23.642 0
+M  V30 8 C 12.921 -0.542 24.471 0
+M  V30 9 C 11.405 -0.568 24.489 0
+M  V30 10 N 7.535 -0.369 21.378 0
+M  V30 11 C 6.968 0.067 20.143 0
+M  V30 12 C 5.729 0.697 20.192 0
+M  V30 13 C 5.209 1.113 18.967 0
+M  V30 14 C 5.945 0.893 17.814 0
+M  V30 15 N 7.127 0.298 17.845 0
+M  V30 16 C 7.663 -0.116 18.963 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 2 1 2
+M  V30 2 1 2 3
+M  V30 3 1 2 10
+M  V30 4 1 4 3 CFG=1
+M  V30 5 1 4 5
+M  V30 6 1 4 9
+M  V30 7 1 5 6
+M  V30 8 1 6 7
+M  V30 9 1 7 8
+M  V30 10 1 9 8
+M  V30 11 1 10 11
+M  V30 12 2 11 12
+M  V30 13 1 11 16
+M  V30 14 1 12 13
+M  V30 15 2 13 14
+M  V30 16 1 14 15
+M  V30 17 2 16 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 13 14 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 10.317 3.011 22.249 0
+M  V30 2 C 9.529 1.771 22.243 0
+M  V30 3 O 9.193 1.272 21.189 0
+M  V30 4 C 9.148 1.108 23.61 0
+M  V30 5 C 7.824 1.011 23.765 0
+M  V30 6 C 7.435 -0.497 23.348 0
+M  V30 7 C 8.803 -1.188 23.006 0
+M  V30 8 C 9.726 -0.454 23.685 0
+M  V30 9 C 11.151 -0.536 23.085 0
+M  V30 10 C 12.157 0.387 23.463 0
+M  V30 11 C 13.411 0.18 22.836 0
+M  V30 12 S 13.216 -1.212 21.792 0
+M  V30 13 C 11.529 -1.529 22.159 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 4 2 CFG=6
+M  V30 4 1 4 5
+M  V30 5 1 4 8
+M  V30 6 1 5 6
+M  V30 7 1 6 7
+M  V30 8 1 8 7
+M  V30 9 1 8 9 CFG=6
+M  V30 10 1 9 10
+M  V30 11 2 9 13
+M  V30 12 2 10 11
+M  V30 13 1 11 12
+M  V30 14 1 13 12
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 11 11 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 9.501 5.033 22.996 0
+M  V30 2 C 12.59 0.982 23.125 0
+M  V30 3 O 10.347 5.085 25.299 0
+M  V30 4 C 11.351 1.047 23.77 0
+M  V30 5 O 11.707 6.042 23.503 0
+M  V30 6 C 10.81 2.319 24.039 0
+M  V30 7 C 11.481 3.508 23.675 0
+M  V30 8 C 12.725 3.378 23.04 0
+M  V30 9 C 13.286 2.131 22.766 0
+M  V30 10 Br 13.39 -0.768 22.661 0
+M  V30 11 S 10.82 5.03 23.971 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 11 1 CFG=6
+M  V30 2 2 2 4
+M  V30 3 1 2 9
+M  V30 4 1 2 10
+M  V30 5 2 11 3
+M  V30 6 1 4 6
+M  V30 7 2 11 5
+M  V30 8 2 6 7
+M  V30 9 1 11 7
+M  V30 10 1 7 8
+M  V30 11 2 9 8
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 7 7 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 3.785 2.023 19.567 0
+M  V30 2 C 4.751 1.187 19.156 0
+M  V30 3 C 5.193 0.102 19.956 0
+M  V30 4 N 6.118 -0.771 19.531 0
+M  V30 5 C 6.631 -0.544 18.275 0
+M  V30 6 N 6.296 0.461 17.443 0
+M  V30 7 C 5.36 1.316 17.878 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 2 7
+M  V30 4 1 3 4
+M  V30 5 2 4 5
+M  V30 6 1 5 6
+M  V30 7 2 7 6
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 15 16 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 9.956 1.422 21.355 0
+M  V30 2 C 9.817 0.455 21.963 0
+M  V30 3 O 7.362 -5.927 25.41 0
+M  V30 4 C 9.649 -0.698 22.751 0
+M  V30 5 N 10.264 -1.84 22.326 0
+M  V30 6 C 8.945 -0.599 23.939 0
+M  V30 7 N 9.593 -4.099 25.24 0
+M  V30 8 C 8.874 -1.71 24.773 0
+M  V30 9 C 9.513 -2.915 24.415 0
+M  V30 10 C 10.185 -2.902 23.147 0
+M  V30 11 C 9.955 -5.417 24.647 0
+M  V30 12 C 8.966 -5.922 23.59 0
+M  V30 13 C 7.501 -5.707 24.011 0
+M  V30 14 C 7.351 -4.8 26.252 0
+M  V30 15 C 8.767 -4.208 26.474 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 3 1 2
+M  V30 2 1 2 4
+M  V30 3 1 3 13
+M  V30 4 1 3 14
+M  V30 5 2 4 5
+M  V30 6 1 4 6
+M  V30 7 1 5 10
+M  V30 8 2 6 8
+M  V30 9 1 7 9
+M  V30 10 1 7 11
+M  V30 11 1 7 15
+M  V30 12 1 8 9
+M  V30 13 2 10 9
+M  V30 14 1 11 12
+M  V30 15 1 13 12
+M  V30 16 1 14 15
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 19 21 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 13.913 -1.259 23.223 0
+M  V30 2 N 12.511 -0.97 23.531 0
+M  V30 3 O 9.1 1.255 21.153 0
+M  V30 4 C 11.615 -1.933 22.877 0
+M  V30 5 N 9.924 -0.228 22.633 0
+M  V30 6 C 10.165 -1.584 23.119 0
+M  V30 7 N 6.783 0.288 17.839 0
+M  V30 8 C 10.742 0.736 23.359 0
+M  V30 9 N 4.786 1.469 18.505 0
+M  V30 10 C 12.197 0.405 23.135 0
+M  V30 11 C 9.159 0.102 21.578 0
+M  V30 12 C 8.378 -1.009 20.894 0
+M  V30 13 C 7.526 -0.403 19.832 0
+M  V30 14 C 7.768 -0.404 18.491 0
+M  V30 15 C 5.886 0.747 18.755 0
+M  V30 16 C 4.072 1.805 19.587 0
+M  V30 17 C 4.405 1.463 20.898 0
+M  V30 18 C 5.548 0.73 21.135 0
+M  V30 19 C 6.323 0.348 20.033 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 4
+M  V30 3 1 2 10
+M  V30 4 2 3 11
+M  V30 5 1 4 6
+M  V30 6 1 11 5
+M  V30 7 1 6 5
+M  V30 8 1 5 8
+M  V30 9 1 7 14
+M  V30 10 1 7 15
+M  V30 11 1 10 8
+M  V30 12 2 15 9
+M  V30 13 1 9 16
+M  V30 14 1 11 12
+M  V30 15 1 12 13
+M  V30 16 2 14 13
+M  V30 17 1 13 19
+M  V30 18 1 15 19
+M  V30 19 2 16 17
+M  V30 20 1 17 18
+M  V30 21 2 19 18
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
+
+ OpenBabel04062010473D
+
+  0  0  0     0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 18 19 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 8.542 0.585 24.925 0
+M  V30 2 C 7.794 1.345 24.024 0
+M  V30 3 O 8.264 2.345 23.458 0
+M  V30 4 C 9.926 0.918 25.249 0
+M  V30 5 N 14.06 -1.853 20.555 0
+M  V30 6 O 3.564 0.957 23.673 0
+M  V30 7 C 10.845 0.299 24.235 0
+M  V30 8 N 6.425 0.845 23.815 0
+M  V30 9 C 12.007 0.962 23.85 0
+M  V30 10 C 12.855 0.386 22.907 0
+M  V30 11 C 12.521 -0.849 22.343 0
+M  V30 12 C 13.358 -1.419 21.358 0
+M  V30 13 C 11.363 -1.521 22.729 0
+M  V30 14 C 10.527 -0.946 23.677 0
+M  V30 15 C 5.572 0.728 25.043 0
+M  V30 16 C 4.14 0.228 24.742 0
+M  V30 17 C 4.307 0.927 22.472 0
+M  V30 18 C 5.702 1.537 22.715 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 1 4
+M  V30 3 2 2 3
+M  V30 4 1 2 8
+M  V30 5 1 4 7
+M  V30 6 3 5 12
+M  V30 7 1 6 16
+M  V30 8 1 6 17
+M  V30 9 2 7 9
+M  V30 10 1 7 14
+M  V30 11 1 8 15
+M  V30 12 1 8 18
+M  V30 13 1 9 10
+M  V30 14 2 10 11
+M  V30 15 1 12 11
+M  V30 16 1 11 13
+M  V30 17 2 14 13
+M  V30 18 1 16 15
+M  V30 19 1 17 18
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+$$$$
--- /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
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+   -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
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+ 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
+
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+ 21  2  1  0  0  0  0
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+ 23  9  1  0  0  0  0
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+ 27 52  1  0  0  0  0
+ 27 53  1  0  0  0  0
+ 27 54  1  0  0  0  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligands_names.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,170 @@
+1-pyrimethamine
+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
+ 30 31  0  0  0  0  0  0  0  0999 V2000
+   -2.8357    0.2028    0.4209 N   0  0  0  0  0  0
+   -2.8255   -1.1104    0.1969 C   0  0  0  0  0  0
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+  1  2  2  0  0  0
+  1  6  1  0  0  0
+  2  3  1  0  0  0
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+  3  4  2  0  0  0
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+  9 10  2  0  0  0
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+ 10 11  1  0  0  0
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+ 16 27  1  0  0  0
+ 16 28  1  0  0  0
+ 17 29  1  0  0  0
+ 17 30  1  0  0  0
+M  END
+>  <Name>
+1-pyrimethamine
+
+>  <Family>
+A
+
+>  <PC_uM>
+3.7
+
+>  <TG_uM>
+0.39
+
+>  <RL_uM>
+2.3
+
+>  <set>
+1
+
+$$$$
+1-3062
+  Cerius2 12180216023D 1   1.00000                          
+ Structure written by MMmdl.
+ 30 31  0  0  0  0  0  0  0  0999 V2000
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+   -0.0575   -3.9650    0.1657 H   0  0  0  0  0  0
+    1.3854   -1.9447    0.4035 H   0  0  0  0  0  0
+    1.1636   -1.5839   -1.3199 H   0  0  0  0  0  0
+  1  2  2  0  0  0
+  1  6  1  0  0  0
+  2  3  1  0  0  0
+  2 13  1  0  0  0
+  3  4  2  0  0  0
+  4  5  1  0  0  0
+  4 17  1  0  0  0
+  5  6  2  0  0  0
+  5  7  1  0  0  0
+  6 14  1  0  0  0
+  7  8  2  0  0  0
+  7 12  1  0  0  0
+  8  9  1  0  0  0
+  8 19  1  0  0  0
+  9 10  2  0  0  0
+  9 18  1  0  0  0
+ 10 11  1  0  0  0
+ 10 15  1  0  0  0
+ 11 12  2  0  0  0
+ 11 20  1  0  0  0
+ 12 21  1  0  0  0
+ 13 22  1  0  0  0
+ 13 23  1  0  0  0
+ 14 24  1  0  0  0
+ 14 25  1  0  0  0
+ 16 17  1  0  0  0
+ 16 26  1  0  0  0
+ 16 27  1  0  0  0
+ 16 28  1  0  0  0
+ 17 29  1  0  0  0
+ 17 30  1  0  0  0
+M  END
+>  <Name>
+1-3062
+
+>  <Family>
+A
+
+>  <PC_uM>
+1.08
+
+>  <TG_uM>
+0.094
+
+>  <RL_uM>
+0.19
+
+>  <set>
+0
+
+$$$$
--- /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
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-ascending.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,130 @@
+COCC(C)C(CCl)c1cccc(Br)c1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 15 15  0  0  0  0  0  0  0  0999 V2000
+   10.1119   -3.9277    5.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.0310   -3.0413    5.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
+    7.9945   -3.7187    4.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.8246   -2.7535    4.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
+    5.7024   -3.4607    3.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3075   -2.0336    5.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
+    5.2468   -0.9323    5.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.6163   -0.0866    6.5353 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    5.9603   -2.9922    6.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7490   -3.7097    6.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.4577   -4.5984    7.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3584   -4.7793    8.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.5372   -4.0453    8.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.7688   -4.2708   10.0891 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    6.8278   -3.1495    7.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
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+  4  6  1  0  0  0  0
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+  6  9  1  0  0  0  0
+  7  8  1  0  0  0  0
+  9 10  1  0  0  0  0
+  9 15  2  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 13  2  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CCl)c1cccc(Br)c1
+
+>  <TransFSScore>
+0.000052
+
+$$$$
+COCC(C)C(CO)c1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    8.0891  -17.4910    5.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
+    8.7776  -17.2166    6.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
+    9.8614  -18.1239    7.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.5740  -17.7750    8.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
+    9.6152  -18.0787    9.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.9364  -18.5267    8.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
+   11.7889  -20.0488    8.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.0437  -20.6799    9.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
+   13.0327  -17.9696    7.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
+   14.1839  -17.4039    8.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.2110  -16.8983    7.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
+   15.0973  -16.9557    6.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
+   16.4814  -16.2619    4.9318 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   13.9696  -17.5220    5.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.9423  -18.0292    6.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.5383  -20.5488   10.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
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+  3  4  1  0  0  0  0
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+  6  7  1  6  0  0  0
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+  8 16  1  0  0  0  0
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+  9 15  2  0  0  0  0
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+ 11 12  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 12 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.000113
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+   -3.9406   -3.6524   26.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.0091   -3.2577   25.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.6782   -3.1793   25.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7080   -2.7487   24.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
+   -1.0018   -1.3118   24.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6316   -2.8817   24.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
+    1.0553   -4.2385   25.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3836   -4.2980   25.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.7118   -5.6728   26.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.8212   -5.9445   26.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.9743   -5.1619   26.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0387   -5.5484   27.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9457   -6.7188   28.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.3792   -7.2299   29.5403 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    4.8038   -7.5103   28.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7442   -7.1209   27.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  1  0  0  0
+  4  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  2  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.029289
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-desc-noglobal.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,130 @@
+COCC(C)C(CCl)c1cccc(Br)c1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 15 15  0  0  0  0  0  0  0  0999 V2000
+   10.5975   -1.6265   24.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.9876   -2.4972   23.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.5655   -2.3484   23.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.9288   -3.2311   22.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
+    8.0397   -4.7166   22.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.4621   -2.8051   21.9660 C   0  0  1  0  0  0  0  0  0  0  0  0
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+    5.5671   -2.0982   24.5513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    6.3532   -1.4007   21.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.4668   -0.2249   22.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    6.1859    1.1744   20.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    5.7201    0.1935   17.5198 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    6.0801   -1.2369   19.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
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+ 13 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CCl)c1cccc(Br)c1
+
+>  <TransFSScore>
+0.258377
+
+$$$$
+COCC(C)C(CO)c1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    5.1209   -3.0737   26.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 14 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.173348
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    5.6650   -5.5958   25.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.900000
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-descending.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,130 @@
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    5.6650   -5.5958   25.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    6.0584    0.8879   21.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.900000
+
+$$$$
+COCC(C)C(CCl)c1cccc(Br)c1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 15 15  0  0  0  0  0  0  0  0999 V2000
+   10.5975   -1.6265   24.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 13 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CCl)c1cccc(Br)c1
+
+>  <TransFSScore>
+0.258377
+
+$$$$
+COCC(C)C(CO)c1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    5.1209   -3.0737   26.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 14 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.173348
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-filt-0.2.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,86 @@
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+  1  2  1  0  0  0  0
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+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.239591
+
+$$$$
+COCC(C)C(CCl)c1cccc(Br)c1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 15 15  0  0  0  0  0  0  0  0999 V2000
+   10.5975   -1.6265   24.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 13 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CCl)c1cccc(Br)c1
+
+>  <TransFSScore>
+0.258377
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses-filt-only.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,130 @@
+COCC(C)C(CCl)c1cccc(Br)c1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 15 15  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+M  END
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+
+>  <TransFSScore>
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+
+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.900000
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/poses.sdf	Mon May 04 07:41:13 2020 -0400
@@ -0,0 +1,2730 @@
+COCC(C)C(CCl)c1cccc(Br)c1
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+ 15 15  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+M  END
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+
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+$$$$
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+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 14 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.173348
+
+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 14 15  1  0  0  0  0
+M  END
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+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.044610
+
+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
+0.015527
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+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 14 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.000701
+
+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 14 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.002121
+
+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+ 14 15  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
+0.000997
+
+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+>  <Name>
+COCC(C)C(CO)c1ccc(Br)cc1
+
+>  <TransFSScore>
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+
+$$$$
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+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <Name>
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+$$$$
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+
+>  <TransFSScore>
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+ 16 16  0  0  0  0  0  0  0  0999 V2000
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+    7.6274   -0.2072   24.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  1  0  0  0
+  4  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  2  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.034118
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    6.3878   -2.0579   25.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3609   -0.9526   24.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0093    0.2619   25.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.2475    0.8675   25.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
+    6.9673    2.3091   26.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.5838    0.0389   27.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
+    8.8987    0.2732   27.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.9268   -0.4347   26.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
+    9.8995    0.1751   25.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
+   10.7371   -0.3376   24.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
+   10.6417   -1.6051   23.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.5606   -2.0035   22.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
+   12.5736   -1.1323   22.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
+   13.8037   -1.6688   21.1235 Br  0  0  0  0  0  0  0  0  0  0  0  0
+   12.6822    0.1297   23.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
+   11.7632    0.5228   24.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  1  0  0  0
+  4  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  2  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.090078
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+   -3.9406   -3.6524   26.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.0091   -3.2577   25.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.6782   -3.1793   25.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7080   -2.7487   24.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
+   -1.0018   -1.3118   24.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6316   -2.8817   24.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
+    1.0553   -4.2385   25.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3836   -4.2980   25.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.7118   -5.6728   26.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.8212   -5.9445   26.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.9743   -5.1619   26.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0387   -5.5484   27.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9457   -6.7188   28.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
+    7.3792   -7.2299   29.5403 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    4.8038   -7.5103   28.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.7442   -7.1209   27.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  1  0  0  0
+  4  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  2  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.029289
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    4.0704   -5.8101   28.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.5900   -5.1885   27.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6196   -5.1190   26.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.2396   -4.4783   25.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
+    3.1970   -4.3710   24.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7499   -3.1862   25.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.8884   -2.7867   24.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4394   -2.1350   23.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.6081   -1.7900   22.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.4277   -1.0647   21.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.6396    0.3072   21.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.4298    0.9278   20.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0054    0.1729   19.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7366    1.0120   17.5245 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    5.7824   -1.1938   19.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9926   -1.8088   20.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  6  0  0  0
+  4  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  2  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.052545
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    1.5854   -4.4167   26.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.9171   -3.9650   27.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.3204   -3.0325   26.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.0629   -3.7637   24.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
+    3.0725   -4.5314   24.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7894   -2.7836   24.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.8770   -3.3338   23.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.3647   -2.3248   22.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.2636   -1.9969   21.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.5320   -1.2441   20.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.2993   -1.6247   19.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.6084   -0.7491   18.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1526    0.5029   18.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.5557    1.6873   16.9327 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    6.3970    0.8871   19.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0874    0.0098   20.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  6  0  0  0
+  4  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  2  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.239591
+
+$$$$
+COCC(C)OCCOc1ccc(Br)cc1
+ OpenBabel03162018053D
+libRbt.so/2013.1/901 2013/11/27
+ 16 16  0  0  0  0  0  0  0  0999 V2000
+    5.6650   -5.5958   25.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1057   -4.4972   26.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.0785   -3.4881   26.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.4358   -2.3388   27.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
+    4.9482   -2.8397   28.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.4151   -1.2967   27.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
+    6.6267   -0.5481   26.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.3817    0.2676   25.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.6866    1.1011   24.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7821    0.4960   23.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.7162   -0.8770   23.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.8146   -1.3676   21.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9820   -0.4818   20.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
+    6.1007   -1.1472   19.0431 Br  0  0  0  0  0  0  0  0  0  0  0  0
+    6.0584    0.8879   21.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9602    1.3731   22.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  1  1  0  0  0
+  4  6  1  0  0  0  0
+  6  7  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 10 16  2  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 13 15  2  0  0  0  0
+ 15 16  1  0  0  0  0
+M  END
+>  <Name>
+COCC(C)OCCOc1ccc(Br)cc1
+
+>  <TransFSScore>
+0.900000
+
+$$$$
Binary file test-data/receptor.as has changed
--- /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
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