VMD-L Mailing List

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Jun 21 2006 - 20:15:21 CDT

Hi Chandra,
I can reproduce the crash with your file. It looks like an odd
interaction between the dcd writers of vmd and namd actually. I'll have
a look at it with the devs tomorrow. In the meantime, I'm attaching a
patched version of namdenergy that should work around this problem;
please just source it before you open the namdenergy gui.
Peter

Chandra Ramananjara wrote:
> Hi Peter,
> Thanks for your email. The version of VMD that I'm using is VMD for
> Linux, version 1.8.4b6 (December 22, 2005).
> Thanks, attached to this email is the psf/pdb combo in which the pdb
> file has the CRYST header, I tried namdenergy on this combo just now
> and I'm still getting the null results. The pdb file was created using
> the writepdb command (in VMD) to save the coordinates of a particular
> frame (frame 78) of the trajectory.
> Yes you're right, if namdenergy is run on a loaded dcd file, it will
> loop over the trajectory, and the selected atoms of interest (whose
> interaction energies are to be calcuated) will be updated in each
> frame. My case is different. In each frame, the atoms of interest
> (whose interaction energies I want to calculate) are different from
> frame to frame so its not as straightforward as using just one
> selection of atoms for all frames. I think the example script I posted
> in my last email must have confused you, because the atoms of interest
> were all oxygens. I just did this to simplify the script.
> In the actual script I'm writing, the selection of the atoms of
> interest (whose interaction energy I want to calculate) is more
> complicated and the atoms of interest vary from frame to frame so
> using one selection text (e.g. [atomselect top "name C"]) for all
> frames in the trajectory is not an option.
> Do you think it might be my version of VMD ? I think the version I'm
> using (1.8.4b6) is a relatively new version. The pdb/psf combo I'm
> having problems with are attached to the email. Thanks.
>
> -Chandra
>
>
>
>
>
> */Peter Freddolino <petefred_at_ks.uiuc.edu>/* wrote:
>
> Hi Chandra,
> a couple things here... could you let us know what version of VMD
> you're
> using, and on what platform?
> Namdenergy uses NAMD itself for the actual energy calculations so it
> seems very odd that changing the CRYST header causes a problem
> (indeed,
> I have used it many times in cases where it hasn't caused a problem,
> hence my confusion--in fact, it just worked ok for me now).
> Perhaps you
> could send me one of the pdb/psf combos that fails?
> Also, just for your information, if you run namdenergy on a loaded
> dcd
> it will automatically loop over the trajectory; there's no need to
> run
> each frame separately.
> Peter
>
> Chandra Ramananjara wrote:
> > Hi all,
> > I am observing a strange error in namdenergy. I am using the
> > text-based version of namdenergy in VMD (in text mode) which can be
> > called using the command 'package require namdenergy'.
> > Here is the problem. I have a dcd file and I want to step
> through each
> > frame and calculate energies for interactions between various
> atoms.
> > So, for each frame of the dcd file, I select all the atoms and
> write
> > them to a pdb file (called temp.pdb) and then load the pdb file
> (along
> > with a general psf file) so I can run namdenergy on the atoms in
> that
> > PDB file. So, for example, the script for looping through 1000 dcd
> > frames is something like this:
> >
> > for { set i 0 } { $i < 1000 } { incr i 1 } {
> >
> > molinfo top set frame $i
> > set all [atomselect top all]
> > $all writepdb TEMP.pdb
> > mol load psf base.psf pdb TEMP.pdb
> > set group [atomselect top "name O"]
> > namdenergy -nonb -sel $group -par param.inp
> >
> > }
> >
> > The problem I encounter is that the results I get from
> namdenergy are
> > always 0 (obviously wrong).
> > But when I open the TEMP.pdb file (generated in VMD using
> writepdb) I
> > notice the first line in the PDB file is something like: "CRYST1
> 24 24
> > 24 90.0 90.0 90.0". This line is the first line in every PDB file
> > generated using VMD's writepdb command. It specifies the unit cell
> > length and angles.
> > I notice that if I delete this line, reload the PDB file into
> VMD and
> > re-run namdenergy, I get the right answer for the energy. It
> seems the
> > namdenergy program cannot recognize PDB files with the "CRYST1...."
> > header.
> > Unfortunately, all PDB files generated using the writepdb
> command in
> > VMD have this header. As I mentioned, manually deleting this header
> > allows namdenergy to recognize the PDB file and gives right
> answers.
> > But since I want everything to be automated, programmatically
> (using
> > Tcl file commands) deleting the header of every generated PDB file
> > would use up valuable computational time. Is there any workaround ?
> > And does anybody have any idea why namdenergy refuses to
> recognize PDB
> > files with the "CRYST1...." header ?
> >
> > Thanks,
> > Chandra
> >
> >
> ------------------------------------------------------------------------
> > Do you Yahoo!?
> > Get on board. You're invited
> >
> > to try the new Yahoo! Mail Beta.
>
>
> __________________________________________________
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> ------------------------------------------------------------------------
>
> PSF
>
> 3 !NTITLE
> REMARKS original generated structure x-plor psf file
> REMARKS topology top_all27_prot_lipid.inp
> REMARKS segment T { first NONE; last NONE; auto angles dihedrals }
>
> 1291 !NATOM
> 1 T 1 MOH C CT3 0.459976 12.0110 0
> 2 T 1 MOH HA HA -0.051230 1.0080 0
> 3 T 1 MOH HB HA -0.051212 1.0080 0
> 4 T 1 MOH HC HA 0.000251 1.0080 0
> 5 T 1 MOH O OH1 -0.839748 15.9990 0
> 6 T 1 MOH H H 0.481963 1.0080 0
> 7 T 2 MOH C CT3 0.459976 12.0110 0
> 8 T 2 MOH HA HA -0.051230 1.0080 0
> 9 T 2 MOH HB HA -0.051212 1.0080 0
> 10 T 2 MOH HC HA 0.000251 1.0080 0
> 11 T 2 MOH O OH1 -0.839748 15.9990 0
> 12 T 2 MOH H H 0.481963 1.0080 0
> 13 T 3 MOH C CT3 0.459976 12.0110 0
> 14 T 3 MOH HA HA -0.051230 1.0080 0
> 15 T 3 MOH HB HA -0.051212 1.0080 0
> 16 T 3 MOH HC HA 0.000251 1.0080 0
> 17 T 3 MOH O OH1 -0.839748 15.9990 0
> 18 T 3 MOH H H 0.481963 1.0080 0
> 19 T 4 MOH C CT3 0.459976 12.0110 0
> 20 T 4 MOH HA HA -0.051230 1.0080 0
> 21 T 4 MOH HB HA -0.051212 1.0080 0
> 22 T 4 MOH HC HA 0.000251 1.0080 0
> 23 T 4 MOH O OH1 -0.839748 15.9990 0
> 24 T 4 MOH H H 0.481963 1.0080 0
> 25 T 5 MOH C CT3 0.459976 12.0110 0
> 26 T 5 MOH HA HA -0.051230 1.0080 0
> 27 T 5 MOH HB HA -0.051212 1.0080 0
> 28 T 5 MOH HC HA 0.000251 1.0080 0
> 29 T 5 MOH O OH1 -0.839748 15.9990 0
> 30 T 5 MOH H H 0.481963 1.0080 0
> 31 T 6 MOH C CT3 0.459976 12.0110 0
> 32 T 6 MOH HA HA -0.051230 1.0080 0
> 33 T 6 MOH HB HA -0.051212 1.0080 0
> 34 T 6 MOH HC HA 0.000251 1.0080 0
> 35 T 6 MOH O OH1 -0.839748 15.9990 0
> 36 T 6 MOH H H 0.481963 1.0080 0
> 37 T 7 MOH C CT3 0.459976 12.0110 0
> 38 T 7 MOH HA HA -0.051230 1.0080 0
> 39 T 7 MOH HB HA -0.051212 1.0080 0
> 40 T 7 MOH HC HA 0.000251 1.0080 0
> 41 T 7 MOH O OH1 -0.839748 15.9990 0
> 42 T 7 MOH H H 0.481963 1.0080 0
> 43 T 8 MOH C CT3 0.459976 12.0110 0
> 44 T 8 MOH HA HA -0.051230 1.0080 0
> 45 T 8 MOH HB HA -0.051212 1.0080 0
> 46 T 8 MOH HC HA 0.000251 1.0080 0
> 47 T 8 MOH O OH1 -0.839748 15.9990 0
> 48 T 8 MOH H H 0.481963 1.0080 0
> 49 T 9 MOH C CT3 0.459976 12.0110 0
> 50 T 9 MOH HA HA -0.051230 1.0080 0
> 51 T 9 MOH HB HA -0.051212 1.0080 0
> 52 T 9 MOH HC HA 0.000251 1.0080 0
> 53 T 9 MOH O OH1 -0.839748 15.9990 0
> 54 T 9 MOH H H 0.481963 1.0080 0
> 55 T 10 MOH C CT3 0.459976 12.0110 0
> 56 T 10 MOH HA HA -0.051230 1.0080 0
> 57 T 10 MOH HB HA -0.051212 1.0080 0
> 58 T 10 MOH HC HA 0.000251 1.0080 0
> 59 T 10 MOH O OH1 -0.839748 15.9990 0
> 60 T 10 MOH H H 0.481963 1.0080 0
> 61 T 11 MOH C CT3 0.459976 12.0110 0
> 62 T 11 MOH HA HA -0.051230 1.0080 0
> 63 T 11 MOH HB HA -0.051212 1.0080 0
> 64 T 11 MOH HC HA 0.000251 1.0080 0
> 65 T 11 MOH O OH1 -0.839748 15.9990 0
> 66 T 11 MOH H H 0.481963 1.0080 0
> 67 T 12 MOH C CT3 0.459976 12.0110 0
> 68 T 12 MOH HA HA -0.051230 1.0080 0
> 69 T 12 MOH HB HA -0.051212 1.0080 0
> 70 T 12 MOH HC HA 0.000251 1.0080 0
> 71 T 12 MOH O OH1 -0.839748 15.9990 0
> 72 T 12 MOH H H 0.481963 1.0080 0
> 73 T 13 MOH C CT3 0.459976 12.0110 0
> 74 T 13 MOH HA HA -0.051230 1.0080 0
> 75 T 13 MOH HB HA -0.051212 1.0080 0
> 76 T 13 MOH HC HA 0.000251 1.0080 0
> 77 T 13 MOH O OH1 -0.839748 15.9990 0
> 78 T 13 MOH H H 0.481963 1.0080 0
> 79 T 14 MOH C CT3 0.459976 12.0110 0
> 80 T 14 MOH HA HA -0.051230 1.0080 0
> 81 T 14 MOH HB HA -0.051212 1.0080 0
> 82 T 14 MOH HC HA 0.000251 1.0080 0
> 83 T 14 MOH O OH1 -0.839748 15.9990 0
> 84 T 14 MOH H H 0.481963 1.0080 0
> 85 T 15 MOH C CT3 0.459976 12.0110 0
> 86 T 15 MOH HA HA -0.051230 1.0080 0
> 87 T 15 MOH HB HA -0.051212 1.0080 0
> 88 T 15 MOH HC HA 0.000251 1.0080 0
> 89 T 15 MOH O OH1 -0.839748 15.9990 0
> 90 T 15 MOH H H 0.481963 1.0080 0
> 91 T 16 MOH C CT3 0.459976 12.0110 0
> 92 T 16 MOH HA HA -0.051230 1.0080 0
> 93 T 16 MOH HB HA -0.051212 1.0080 0
> 94 T 16 MOH HC HA 0.000251 1.0080 0
> 95 T 16 MOH O OH1 -0.839748 15.9990 0
> 96 T 16 MOH H H 0.481963 1.0080 0
> 97 T 17 MOH C CT3 0.459976 12.0110 0
> 98 T 17 MOH HA HA -0.051230 1.0080 0
> 99 T 17 MOH HB HA -0.051212 1.0080 0
> 100 T 17 MOH HC HA 0.000251 1.0080 0
> 101 T 17 MOH O OH1 -0.839748 15.9990 0
> 102 T 17 MOH H H 0.481963 1.0080 0
> 103 T 18 MOH C CT3 0.459976 12.0110 0
> 104 T 18 MOH HA HA -0.051230 1.0080 0
> 105 T 18 MOH HB HA -0.051212 1.0080 0
> 106 T 18 MOH HC HA 0.000251 1.0080 0
> 107 T 18 MOH O OH1 -0.839748 15.9990 0
> 108 T 18 MOH H H 0.481963 1.0080 0
> 109 T 19 MOH C CT3 0.459976 12.0110 0
> 110 T 19 MOH HA HA -0.051230 1.0080 0
> 111 T 19 MOH HB HA -0.051212 1.0080 0
> 112 T 19 MOH HC HA 0.000251 1.0080 0
> 113 T 19 MOH O OH1 -0.839748 15.9990 0
> 114 T 19 MOH H H 0.481963 1.0080 0
> 115 T 20 MOH C CT3 0.459976 12.0110 0
> 116 T 20 MOH HA HA -0.051230 1.0080 0
> 117 T 20 MOH HB HA -0.051212 1.0080 0
> 118 T 20 MOH HC HA 0.000251 1.0080 0
> 119 T 20 MOH O OH1 -0.839748 15.9990 0
> 120 T 20 MOH H H 0.481963 1.0080 0
> 121 T 21 MOH C CT3 0.459976 12.0110 0
> 122 T 21 MOH HA HA -0.051230 1.0080 0
> 123 T 21 MOH HB HA -0.051212 1.0080 0
> 124 T 21 MOH HC HA 0.000251 1.0080 0
> 125 T 21 MOH O OH1 -0.839748 15.9990 0
> 126 T 21 MOH H H 0.481963 1.0080 0
> 127 T 22 MOH C CT3 0.459976 12.0110 0
> 128 T 22 MOH HA HA -0.051230 1.0080 0
> 129 T 22 MOH HB HA -0.051212 1.0080 0
> 130 T 22 MOH HC HA 0.000251 1.0080 0
> 131 T 22 MOH O OH1 -0.839748 15.9990 0
> 132 T 22 MOH H H 0.481963 1.0080 0
> 133 T 23 MOH C CT3 0.459976 12.0110 0
> 134 T 23 MOH HA HA -0.051230 1.0080 0
> 135 T 23 MOH HB HA -0.051212 1.0080 0
> 136 T 23 MOH HC HA 0.000251 1.0080 0
> 137 T 23 MOH O OH1 -0.839748 15.9990 0
> 138 T 23 MOH H H 0.481963 1.0080 0
> 139 T 24 MOH C CT3 0.459976 12.0110 0
> 140 T 24 MOH HA HA -0.051230 1.0080 0
> 141 T 24 MOH HB HA -0.051212 1.0080 0
> 142 T 24 MOH HC HA 0.000251 1.0080 0
> 143 T 24 MOH O OH1 -0.839748 15.9990 0
> 144 T 24 MOH H H 0.481963 1.0080 0
> 145 T 25 MOH C CT3 0.459976 12.0110 0
> 146 T 25 MOH HA HA -0.051230 1.0080 0
> 147 T 25 MOH HB HA -0.051212 1.0080 0
> 148 T 25 MOH HC HA 0.000251 1.0080 0
> 149 T 25 MOH O OH1 -0.839748 15.9990 0
> 150 T 25 MOH H H 0.481963 1.0080 0
> 151 T 26 MOH C CT3 0.459976 12.0110 0
> 152 T 26 MOH HA HA -0.051230 1.0080 0
> 153 T 26 MOH HB HA -0.051212 1.0080 0
> 154 T 26 MOH HC HA 0.000251 1.0080 0
> 155 T 26 MOH O OH1 -0.839748 15.9990 0
> 156 T 26 MOH H H 0.481963 1.0080 0
> 157 T 27 MOH C CT3 0.459976 12.0110 0
> 158 T 27 MOH HA HA -0.051230 1.0080 0
> 159 T 27 MOH HB HA -0.051212 1.0080 0
> 160 T 27 MOH HC HA 0.000251 1.0080 0
> 161 T 27 MOH O OH1 -0.839748 15.9990 0
> 162 T 27 MOH H H 0.481963 1.0080 0
> 163 T 28 MOH C CT3 0.459976 12.0110 0
> 164 T 28 MOH HA HA -0.051230 1.0080 0
> 165 T 28 MOH HB HA -0.051212 1.0080 0
> 166 T 28 MOH HC HA 0.000251 1.0080 0
> 167 T 28 MOH O OH1 -0.839748 15.9990 0
> 168 T 28 MOH H H 0.481963 1.0080 0
> 169 T 29 MOH C CT3 0.459976 12.0110 0
> 170 T 29 MOH HA HA -0.051230 1.0080 0
> 171 T 29 MOH HB HA -0.051212 1.0080 0
> 172 T 29 MOH HC HA 0.000251 1.0080 0
> 173 T 29 MOH O OH1 -0.839748 15.9990 0
> 174 T 29 MOH H H 0.481963 1.0080 0
> 175 T 30 MOH C CT3 0.459976 12.0110 0
> 176 T 30 MOH HA HA -0.051230 1.0080 0
> 177 T 30 MOH HB HA -0.051212 1.0080 0
> 178 T 30 MOH HC HA 0.000251 1.0080 0
> 179 T 30 MOH O OH1 -0.839748 15.9990 0
> 180 T 30 MOH H H 0.481963 1.0080 0
> 181 T 31 MOH C CT3 0.459976 12.0110 0
> 182 T 31 MOH HA HA -0.051230 1.0080 0
> 183 T 31 MOH HB HA -0.051212 1.0080 0
> 184 T 31 MOH HC HA 0.000251 1.0080 0
> 185 T 31 MOH O OH1 -0.839748 15.9990 0
> 186 T 31 MOH H H 0.481963 1.0080 0
> 187 T 32 MOH C CT3 0.459976 12.0110 0
> 188 T 32 MOH HA HA -0.051230 1.0080 0
> 189 T 32 MOH HB HA -0.051212 1.0080 0
> 190 T 32 MOH HC HA 0.000251 1.0080 0
> 191 T 32 MOH O OH1 -0.839748 15.9990 0
> 192 T 32 MOH H H 0.481963 1.0080 0
> 193 T 33 MOH C CT3 0.459976 12.0110 0
> 194 T 33 MOH HA HA -0.051230 1.0080 0
> 195 T 33 MOH HB HA -0.051212 1.0080 0
> 196 T 33 MOH HC HA 0.000251 1.0080 0
> 197 T 33 MOH O OH1 -0.839748 15.9990 0
> 198 T 33 MOH H H 0.481963 1.0080 0
> 199 T 34 MOH C CT3 0.459976 12.0110 0
> 200 T 34 MOH HA HA -0.051230 1.0080 0
> 201 T 34 MOH HB HA -0.051212 1.0080 0
> 202 T 34 MOH HC HA 0.000251 1.0080 0
> 203 T 34 MOH O OH1 -0.839748 15.9990 0
> 204 T 34 MOH H H 0.481963 1.0080 0
> 205 T 35 MOH C CT3 0.459976 12.0110 0
> 206 T 35 MOH HA HA -0.051230 1.0080 0
> 207 T 35 MOH HB HA -0.051212 1.0080 0
> 208 T 35 MOH HC HA 0.000251 1.0080 0
> 209 T 35 MOH O OH1 -0.839748 15.9990 0
> 210 T 35 MOH H H 0.481963 1.0080 0
> 211 T 36 MOH C CT3 0.459976 12.0110 0
> 212 T 36 MOH HA HA -0.051230 1.0080 0
> 213 T 36 MOH HB HA -0.051212 1.0080 0
> 214 T 36 MOH HC HA 0.000251 1.0080 0
> 215 T 36 MOH O OH1 -0.839748 15.9990 0
> 216 T 36 MOH H H 0.481963 1.0080 0
> 217 T 37 MOH C CT3 0.459976 12.0110 0
> 218 T 37 MOH HA HA -0.051230 1.0080 0
> 219 T 37 MOH HB HA -0.051212 1.0080 0
> 220 T 37 MOH HC HA 0.000251 1.0080 0
> 221 T 37 MOH O OH1 -0.839748 15.9990 0
> 222 T 37 MOH H H 0.481963 1.0080 0
> 223 T 38 MOH C CT3 0.459976 12.0110 0
> 224 T 38 MOH HA HA -0.051230 1.0080 0
> 225 T 38 MOH HB HA -0.051212 1.0080 0
> 226 T 38 MOH HC HA 0.000251 1.0080 0
> 227 T 38 MOH O OH1 -0.839748 15.9990 0
> 228 T 38 MOH H H 0.481963 1.0080 0
> 229 T 39 MOH C CT3 0.459976 12.0110 0
> 230 T 39 MOH HA HA -0.051230 1.0080 0
> 231 T 39 MOH HB HA -0.051212 1.0080 0
> 232 T 39 MOH HC HA 0.000251 1.0080 0
> 233 T 39 MOH O OH1 -0.839748 15.9990 0
> 234 T 39 MOH H H 0.481963 1.0080 0
> 235 T 40 MOH C CT3 0.459976 12.0110 0
> 236 T 40 MOH HA HA -0.051230 1.0080 0
> 237 T 40 MOH HB HA -0.051212 1.0080 0
> 238 T 40 MOH HC HA 0.000251 1.0080 0
> 239 T 40 MOH O OH1 -0.839748 15.9990 0
> 240 T 40 MOH H H 0.481963 1.0080 0
> 241 T 41 MOH C CT3 0.459976 12.0110 0
> 242 T 41 MOH HA HA -0.051230 1.0080 0
> 243 T 41 MOH HB HA -0.051212 1.0080 0
> 244 T 41 MOH HC HA 0.000251 1.0080 0
> 245 T 41 MOH O OH1 -0.839748 15.9990 0
> 246 T 41 MOH H H 0.481963 1.0080 0
> 247 T 42 MOH C CT3 0.459976 12.0110 0
> 248 T 42 MOH HA HA -0.051230 1.0080 0
> 249 T 42 MOH HB HA -0.051212 1.0080 0
> 250 T 42 MOH HC HA 0.000251 1.0080 0
> 251 T 42 MOH O OH1 -0.839748 15.9990 0
> 252 T 42 MOH H H 0.481963 1.0080 0
> 253 T 43 MOH C CT3 0.459976 12.0110 0
> 254 T 43 MOH HA HA -0.051230 1.0080 0
> 255 T 43 MOH HB HA -0.051212 1.0080 0
> 256 T 43 MOH HC HA 0.000251 1.0080 0
> 257 T 43 MOH O OH1 -0.839748 15.9990 0
> 258 T 43 MOH H H 0.481963 1.0080 0
> 259 T 44 MOH C CT3 0.459976 12.0110 0
> 260 T 44 MOH HA HA -0.051230 1.0080 0
> 261 T 44 MOH HB HA -0.051212 1.0080 0
> 262 T 44 MOH HC HA 0.000251 1.0080 0
> 263 T 44 MOH O OH1 -0.839748 15.9990 0
> 264 T 44 MOH H H 0.481963 1.0080 0
> 265 T 45 MOH C CT3 0.459976 12.0110 0
> 266 T 45 MOH HA HA -0.051230 1.0080 0
> 267 T 45 MOH HB HA -0.051212 1.0080 0
> 268 T 45 MOH HC HA 0.000251 1.0080 0
> 269 T 45 MOH O OH1 -0.839748 15.9990 0
> 270 T 45 MOH H H 0.481963 1.0080 0
> 271 T 46 MOH C CT3 0.459976 12.0110 0
> 272 T 46 MOH HA HA -0.051230 1.0080 0
> 273 T 46 MOH HB HA -0.051212 1.0080 0
> 274 T 46 MOH HC HA 0.000251 1.0080 0
> 275 T 46 MOH O OH1 -0.839748 15.9990 0
> 276 T 46 MOH H H 0.481963 1.0080 0
> 277 T 47 MOH C CT3 0.459976 12.0110 0
> 278 T 47 MOH HA HA -0.051230 1.0080 0
> 279 T 47 MOH HB HA -0.051212 1.0080 0
> 280 T 47 MOH HC HA 0.000251 1.0080 0
> 281 T 47 MOH O OH1 -0.839748 15.9990 0
> 282 T 47 MOH H H 0.481963 1.0080 0
> 283 T 48 MOH C CT3 0.459976 12.0110 0
> 284 T 48 MOH HA HA -0.051230 1.0080 0
> 285 T 48 MOH HB HA -0.051212 1.0080 0
> 286 T 48 MOH HC HA 0.000251 1.0080 0
> 287 T 48 MOH O OH1 -0.839748 15.9990 0
> 288 T 48 MOH H H 0.481963 1.0080 0
> 289 T 49 MOH C CT3 0.459976 12.0110 0
> 290 T 49 MOH HA HA -0.051230 1.0080 0
> 291 T 49 MOH HB HA -0.051212 1.0080 0
> 292 T 49 MOH HC HA 0.000251 1.0080 0
> 293 T 49 MOH O OH1 -0.839748 15.9990 0
> 294 T 49 MOH H H 0.481963 1.0080 0
> 295 T 50 MOH C CT3 0.459976 12.0110 0
> 296 T 50 MOH HA HA -0.051230 1.0080 0
> 297 T 50 MOH HB HA -0.051212 1.0080 0
> 298 T 50 MOH HC HA 0.000251 1.0080 0
> 299 T 50 MOH O OH1 -0.839748 15.9990 0
> 300 T 50 MOH H H 0.481963 1.0080 0
> 301 T 51 MOH C CT3 0.459976 12.0110 0
> 302 T 51 MOH HA HA -0.051230 1.0080 0
> 303 T 51 MOH HB HA -0.051212 1.0080 0
> 304 T 51 MOH HC HA 0.000251 1.0080 0
> 305 T 51 MOH O OH1 -0.839748 15.9990 0
> 306 T 51 MOH H H 0.481963 1.0080 0
> 307 T 52 MOH C CT3 0.459976 12.0110 0
> 308 T 52 MOH HA HA -0.051230 1.0080 0
> 309 T 52 MOH HB HA -0.051212 1.0080 0
> 310 T 52 MOH HC HA 0.000251 1.0080 0
> 311 T 52 MOH O OH1 -0.839748 15.9990 0
> 312 T 52 MOH H H 0.481963 1.0080 0
> 313 T 53 MOH C CT3 0.459976 12.0110 0
> 314 T 53 MOH HA HA -0.051230 1.0080 0
> 315 T 53 MOH HB HA -0.051212 1.0080 0
> 316 T 53 MOH HC HA 0.000251 1.0080 0
> 317 T 53 MOH O OH1 -0.839748 15.9990 0
> 318 T 53 MOH H H 0.481963 1.0080 0
> 319 T 54 MOH C CT3 0.459976 12.0110 0
> 320 T 54 MOH HA HA -0.051230 1.0080 0
> 321 T 54 MOH HB HA -0.051212 1.0080 0
> 322 T 54 MOH HC HA 0.000251 1.0080 0
> 323 T 54 MOH O OH1 -0.839748 15.9990 0
> 324 T 54 MOH H H 0.481963 1.0080 0
> 325 T 55 MOH C CT3 0.459976 12.0110 0
> 326 T 55 MOH HA HA -0.051230 1.0080 0
> 327 T 55 MOH HB HA -0.051212 1.0080 0
> 328 T 55 MOH HC HA 0.000251 1.0080 0
> 329 T 55 MOH O OH1 -0.839748 15.9990 0
> 330 T 55 MOH H H 0.481963 1.0080 0
> 331 T 56 MOH C CT3 0.459976 12.0110 0
> 332 T 56 MOH HA HA -0.051230 1.0080 0
> 333 T 56 MOH HB HA -0.051212 1.0080 0
> 334 T 56 MOH HC HA 0.000251 1.0080 0
> 335 T 56 MOH O OH1 -0.839748 15.9990 0
> 336 T 56 MOH H H 0.481963 1.0080 0
> 337 T 57 MOH C CT3 0.459976 12.0110 0
> 338 T 57 MOH HA HA -0.051230 1.0080 0
> 339 T 57 MOH HB HA -0.051212 1.0080 0
> 340 T 57 MOH HC HA 0.000251 1.0080 0
> 341 T 57 MOH O OH1 -0.839748 15.9990 0
> 342 T 57 MOH H H 0.481963 1.0080 0
> 343 T 58 MOH C CT3 0.459976 12.0110 0
> 344 T 58 MOH HA HA -0.051230 1.0080 0
> 345 T 58 MOH HB HA -0.051212 1.0080 0
> 346 T 58 MOH HC HA 0.000251 1.0080 0
> 347 T 58 MOH O OH1 -0.839748 15.9990 0
> 348 T 58 MOH H H 0.481963 1.0080 0
> 349 T 59 MOH C CT3 0.459976 12.0110 0
> 350 T 59 MOH HA HA -0.051230 1.0080 0
> 351 T 59 MOH HB HA -0.051212 1.0080 0
> 352 T 59 MOH HC HA 0.000251 1.0080 0
> 353 T 59 MOH O OH1 -0.839748 15.9990 0
> 354 T 59 MOH H H 0.481963 1.0080 0
> 355 T 60 MOH C CT3 0.459976 12.0110 0
> 356 T 60 MOH HA HA -0.051230 1.0080 0
> 357 T 60 MOH HB HA -0.051212 1.0080 0
> 358 T 60 MOH HC HA 0.000251 1.0080 0
> 359 T 60 MOH O OH1 -0.839748 15.9990 0
> 360 T 60 MOH H H 0.481963 1.0080 0
> 361 T 61 MOH C CT3 0.459976 12.0110 0
> 362 T 61 MOH HA HA -0.051230 1.0080 0
> 363 T 61 MOH HB HA -0.051212 1.0080 0
> 364 T 61 MOH HC HA 0.000251 1.0080 0
> 365 T 61 MOH O OH1 -0.839748 15.9990 0
> 366 T 61 MOH H H 0.481963 1.0080 0
> 367 T 62 MOH C CT3 0.459976 12.0110 0
> 368 T 62 MOH HA HA -0.051230 1.0080 0
> 369 T 62 MOH HB HA -0.051212 1.0080 0
> 370 T 62 MOH HC HA 0.000251 1.0080 0
> 371 T 62 MOH O OH1 -0.839748 15.9990 0
> 372 T 62 MOH H H 0.481963 1.0080 0
> 373 T 63 MOH C CT3 0.459976 12.0110 0
> 374 T 63 MOH HA HA -0.051230 1.0080 0
> 375 T 63 MOH HB HA -0.051212 1.0080 0
> 376 T 63 MOH HC HA 0.000251 1.0080 0
> 377 T 63 MOH O OH1 -0.839748 15.9990 0
> 378 T 63 MOH H H 0.481963 1.0080 0
> 379 T 64 MOH C CT3 0.459976 12.0110 0
> 380 T 64 MOH HA HA -0.051230 1.0080 0
> 381 T 64 MOH HB HA -0.051212 1.0080 0
> 382 T 64 MOH HC HA 0.000251 1.0080 0
> 383 T 64 MOH O OH1 -0.839748 15.9990 0
> 384 T 64 MOH H H 0.481963 1.0080 0
> 385 T 65 MOH C CT3 0.459976 12.0110 0
> 386 T 65 MOH HA HA -0.051230 1.0080 0
> 387 T 65 MOH HB HA -0.051212 1.0080 0
> 388 T 65 MOH HC HA 0.000251 1.0080 0
> 389 T 65 MOH O OH1 -0.839748 15.9990 0
> 390 T 65 MOH H H 0.481963 1.0080 0
> 391 T 66 MOH C CT3 0.459976 12.0110 0
> 392 T 66 MOH HA HA -0.051230 1.0080 0
> 393 T 66 MOH HB HA -0.051212 1.0080 0
> 394 T 66 MOH HC HA 0.000251 1.0080 0
> 395 T 66 MOH O OH1 -0.839748 15.9990 0
> 396 T 66 MOH H H 0.481963 1.0080 0
> 397 T 67 MOH C CT3 0.459976 12.0110 0
> 398 T 67 MOH HA HA -0.051230 1.0080 0
> 399 T 67 MOH HB HA -0.051212 1.0080 0
> 400 T 67 MOH HC HA 0.000251 1.0080 0
> 401 T 67 MOH O OH1 -0.839748 15.9990 0
> 402 T 67 MOH H H 0.481963 1.0080 0
> 403 T 68 MOH C CT3 0.459976 12.0110 0
> 404 T 68 MOH HA HA -0.051230 1.0080 0
> 405 T 68 MOH HB HA -0.051212 1.0080 0
> 406 T 68 MOH HC HA 0.000251 1.0080 0
> 407 T 68 MOH O OH1 -0.839748 15.9990 0
> 408 T 68 MOH H H 0.481963 1.0080 0
> 409 T 69 MOH C CT3 0.459976 12.0110 0
> 410 T 69 MOH HA HA -0.051230 1.0080 0
> 411 T 69 MOH HB HA -0.051212 1.0080 0
> 412 T 69 MOH HC HA 0.000251 1.0080 0
> 413 T 69 MOH O OH1 -0.839748 15.9990 0
> 414 T 69 MOH H H 0.481963 1.0080 0
> 415 T 70 MOH C CT3 0.459976 12.0110 0
> 416 T 70 MOH HA HA -0.051230 1.0080 0
> 417 T 70 MOH HB HA -0.051212 1.0080 0
> 418 T 70 MOH HC HA 0.000251 1.0080 0
> 419 T 70 MOH O OH1 -0.839748 15.9990 0
> 420 T 70 MOH H H 0.481963 1.0080 0
> 421 T 71 MOH C CT3 0.459976 12.0110 0
> 422 T 71 MOH HA HA -0.051230 1.0080 0
> 423 T 71 MOH HB HA -0.051212 1.0080 0
> 424 T 71 MOH HC HA 0.000251 1.0080 0
> 425 T 71 MOH O OH1 -0.839748 15.9990 0
> 426 T 71 MOH H H 0.481963 1.0080 0
> 427 T 72 MOH C CT3 0.459976 12.0110 0
> 428 T 72 MOH HA HA -0.051230 1.0080 0
> 429 T 72 MOH HB HA -0.051212 1.0080 0
> 430 T 72 MOH HC HA 0.000251 1.0080 0
> 431 T 72 MOH O OH1 -0.839748 15.9990 0
> 432 T 72 MOH H H 0.481963 1.0080 0
> 433 T 73 MOH C CT3 0.459976 12.0110 0
> 434 T 73 MOH HA HA -0.051230 1.0080 0
> 435 T 73 MOH HB HA -0.051212 1.0080 0
> 436 T 73 MOH HC HA 0.000251 1.0080 0
> 437 T 73 MOH O OH1 -0.839748 15.9990 0
> 438 T 73 MOH H H 0.481963 1.0080 0
> 439 T 74 MOH C CT3 0.459976 12.0110 0
> 440 T 74 MOH HA HA -0.051230 1.0080 0
> 441 T 74 MOH HB HA -0.051212 1.0080 0
> 442 T 74 MOH HC HA 0.000251 1.0080 0
> 443 T 74 MOH O OH1 -0.839748 15.9990 0
> 444 T 74 MOH H H 0.481963 1.0080 0
> 445 T 75 MOH C CT3 0.459976 12.0110 0
> 446 T 75 MOH HA HA -0.051230 1.0080 0
> 447 T 75 MOH HB HA -0.051212 1.0080 0
> 448 T 75 MOH HC HA 0.000251 1.0080 0
> 449 T 75 MOH O OH1 -0.839748 15.9990 0
> 450 T 75 MOH H H 0.481963 1.0080 0
> 451 T 76 MOH C CT3 0.459976 12.0110 0
> 452 T 76 MOH HA HA -0.051230 1.0080 0
> 453 T 76 MOH HB HA -0.051212 1.0080 0
> 454 T 76 MOH HC HA 0.000251 1.0080 0
> 455 T 76 MOH O OH1 -0.839748 15.9990 0
> 456 T 76 MOH H H 0.481963 1.0080 0
> 457 T 77 MOH C CT3 0.459976 12.0110 0
> 458 T 77 MOH HA HA -0.051230 1.0080 0
> 459 T 77 MOH HB HA -0.051212 1.0080 0
> 460 T 77 MOH HC HA 0.000251 1.0080 0
> 461 T 77 MOH O OH1 -0.839748 15.9990 0
> 462 T 77 MOH H H 0.481963 1.0080 0
> 463 T 78 MOH C CT3 0.459976 12.0110 0
> 464 T 78 MOH HA HA -0.051230 1.0080 0
> 465 T 78 MOH HB HA -0.051212 1.0080 0
> 466 T 78 MOH HC HA 0.000251 1.0080 0
> 467 T 78 MOH O OH1 -0.839748 15.9990 0
> 468 T 78 MOH H H 0.481963 1.0080 0
> 469 T 79 MOH C CT3 0.459976 12.0110 0
> 470 T 79 MOH HA HA -0.051230 1.0080 0
> 471 T 79 MOH HB HA -0.051212 1.0080 0
> 472 T 79 MOH HC HA 0.000251 1.0080 0
> 473 T 79 MOH O OH1 -0.839748 15.9990 0
> 474 T 79 MOH H H 0.481963 1.0080 0
> 475 T 80 MOH C CT3 0.459976 12.0110 0
> 476 T 80 MOH HA HA -0.051230 1.0080 0
> 477 T 80 MOH HB HA -0.051212 1.0080 0
> 478 T 80 MOH HC HA 0.000251 1.0080 0
> 479 T 80 MOH O OH1 -0.839748 15.9990 0
> 480 T 80 MOH H H 0.481963 1.0080 0
> 481 T 81 MOH C CT3 0.459976 12.0110 0
> 482 T 81 MOH HA HA -0.051230 1.0080 0
> 483 T 81 MOH HB HA -0.051212 1.0080 0
> 484 T 81 MOH HC HA 0.000251 1.0080 0
> 485 T 81 MOH O OH1 -0.839748 15.9990 0
> 486 T 81 MOH H H 0.481963 1.0080 0
> 487 T 82 MOH C CT3 0.459976 12.0110 0
> 488 T 82 MOH HA HA -0.051230 1.0080 0
> 489 T 82 MOH HB HA -0.051212 1.0080 0
> 490 T 82 MOH HC HA 0.000251 1.0080 0
> 491 T 82 MOH O OH1 -0.839748 15.9990 0
> 492 T 82 MOH H H 0.481963 1.0080 0
> 493 T 83 MOH C CT3 0.459976 12.0110 0
> 494 T 83 MOH HA HA -0.051230 1.0080 0
> 495 T 83 MOH HB HA -0.051212 1.0080 0
> 496 T 83 MOH HC HA 0.000251 1.0080 0
> 497 T 83 MOH O OH1 -0.839748 15.9990 0
> 498 T 83 MOH H H 0.481963 1.0080 0
> 499 T 84 MOH C CT3 0.459976 12.0110 0
> 500 T 84 MOH HA HA -0.051230 1.0080 0
> 501 T 84 MOH HB HA -0.051212 1.0080 0
> 502 T 84 MOH HC HA 0.000251 1.0080 0
> 503 T 84 MOH O OH1 -0.839748 15.9990 0
> 504 T 84 MOH H H 0.481963 1.0080 0
> 505 T 85 MOH C CT3 0.459976 12.0110 0
> 506 T 85 MOH HA HA -0.051230 1.0080 0
> 507 T 85 MOH HB HA -0.051212 1.0080 0
> 508 T 85 MOH HC HA 0.000251 1.0080 0
> 509 T 85 MOH O OH1 -0.839748 15.9990 0
> 510 T 85 MOH H H 0.481963 1.0080 0
> 511 T 86 MOH C CT3 0.459976 12.0110 0
> 512 T 86 MOH HA HA -0.051230 1.0080 0
> 513 T 86 MOH HB HA -0.051212 1.0080 0
> 514 T 86 MOH HC HA 0.000251 1.0080 0
> 515 T 86 MOH O OH1 -0.839748 15.9990 0
> 516 T 86 MOH H H 0.481963 1.0080 0
> 517 T 87 MOH C CT3 0.459976 12.0110 0
> 518 T 87 MOH HA HA -0.051230 1.0080 0
> 519 T 87 MOH HB HA -0.051212 1.0080 0
> 520 T 87 MOH HC HA 0.000251 1.0080 0
> 521 T 87 MOH O OH1 -0.839748 15.9990 0
> 522 T 87 MOH H H 0.481963 1.0080 0
> 523 T 88 MOH C CT3 0.459976 12.0110 0
> 524 T 88 MOH HA HA -0.051230 1.0080 0
> 525 T 88 MOH HB HA -0.051212 1.0080 0
> 526 T 88 MOH HC HA 0.000251 1.0080 0
> 527 T 88 MOH O OH1 -0.839748 15.9990 0
> 528 T 88 MOH H H 0.481963 1.0080 0
> 529 T 89 MOH C CT3 0.459976 12.0110 0
> 530 T 89 MOH HA HA -0.051230 1.0080 0
> 531 T 89 MOH HB HA -0.051212 1.0080 0
> 532 T 89 MOH HC HA 0.000251 1.0080 0
> 533 T 89 MOH O OH1 -0.839748 15.9990 0
> 534 T 89 MOH H H 0.481963 1.0080 0
> 535 T 90 MOH C CT3 0.459976 12.0110 0
> 536 T 90 MOH HA HA -0.051230 1.0080 0
> 537 T 90 MOH HB HA -0.051212 1.0080 0
> 538 T 90 MOH HC HA 0.000251 1.0080 0
> 539 T 90 MOH O OH1 -0.839748 15.9990 0
> 540 T 90 MOH H H 0.481963 1.0080 0
> 541 T 91 MOH C CT3 0.459976 12.0110 0
> 542 T 91 MOH HA HA -0.051230 1.0080 0
> 543 T 91 MOH HB HA -0.051212 1.0080 0
> 544 T 91 MOH HC HA 0.000251 1.0080 0
> 545 T 91 MOH O OH1 -0.839748 15.9990 0
> 546 T 91 MOH H H 0.481963 1.0080 0
> 547 T 92 MOH C CT3 0.459976 12.0110 0
> 548 T 92 MOH HA HA -0.051230 1.0080 0
> 549 T 92 MOH HB HA -0.051212 1.0080 0
> 550 T 92 MOH HC HA 0.000251 1.0080 0
> 551 T 92 MOH O OH1 -0.839748 15.9990 0
> 552 T 92 MOH H H 0.481963 1.0080 0
> 553 T 93 MOH C CT3 0.459976 12.0110 0
> 554 T 93 MOH HA HA -0.051230 1.0080 0
> 555 T 93 MOH HB HA -0.051212 1.0080 0
> 556 T 93 MOH HC HA 0.000251 1.0080 0
> 557 T 93 MOH O OH1 -0.839748 15.9990 0
> 558 T 93 MOH H H 0.481963 1.0080 0
> 559 T 94 MOH C CT3 0.459976 12.0110 0
> 560 T 94 MOH HA HA -0.051230 1.0080 0
> 561 T 94 MOH HB HA -0.051212 1.0080 0
> 562 T 94 MOH HC HA 0.000251 1.0080 0
> 563 T 94 MOH O OH1 -0.839748 15.9990 0
> 564 T 94 MOH H H 0.481963 1.0080 0
> 565 T 95 MOH C CT3 0.459976 12.0110 0
> 566 T 95 MOH HA HA -0.051230 1.0080 0
> 567 T 95 MOH HB HA -0.051212 1.0080 0
> 568 T 95 MOH HC HA 0.000251 1.0080 0
> 569 T 95 MOH O OH1 -0.839748 15.9990 0
> 570 T 95 MOH H H 0.481963 1.0080 0
> 571 T 96 MOH C CT3 0.459976 12.0110 0
> 572 T 96 MOH HA HA -0.051230 1.0080 0
> 573 T 96 MOH HB HA -0.051212 1.0080 0
> 574 T 96 MOH HC HA 0.000251 1.0080 0
> 575 T 96 MOH O OH1 -0.839748 15.9990 0
> 576 T 96 MOH H H 0.481963 1.0080 0
> 577 T 97 MOH C CT3 0.459976 12.0110 0
> 578 T 97 MOH HA HA -0.051230 1.0080 0
> 579 T 97 MOH HB HA -0.051212 1.0080 0
> 580 T 97 MOH HC HA 0.000251 1.0080 0
> 581 T 97 MOH O OH1 -0.839748 15.9990 0
> 582 T 97 MOH H H 0.481963 1.0080 0
> 583 T 98 MOH C CT3 0.459976 12.0110 0
> 584 T 98 MOH HA HA -0.051230 1.0080 0
> 585 T 98 MOH HB HA -0.051212 1.0080 0
> 586 T 98 MOH HC HA 0.000251 1.0080 0
> 587 T 98 MOH O OH1 -0.839748 15.9990 0
> 588 T 98 MOH H H 0.481963 1.0080 0
> 589 T 99 MOH C CT3 0.459976 12.0110 0
> 590 T 99 MOH HA HA -0.051230 1.0080 0
> 591 T 99 MOH HB HA -0.051212 1.0080 0
> 592 T 99 MOH HC HA 0.000251 1.0080 0
> 593 T 99 MOH O OH1 -0.839748 15.9990 0
> 594 T 99 MOH H H 0.481963 1.0080 0
> 595 T 100 MOH C CT3 0.459976 12.0110 0
> 596 T 100 MOH HA HA -0.051230 1.0080 0
> 597 T 100 MOH HB HA -0.051212 1.0080 0
> 598 T 100 MOH HC HA 0.000251 1.0080 0
> 599 T 100 MOH O OH1 -0.839748 15.9990 0
> 600 T 100 MOH H H 0.481963 1.0080 0
> 601 T 101 MOH C CT3 0.459976 12.0110 0
> 602 T 101 MOH HA HA -0.051230 1.0080 0
> 603 T 101 MOH HB HA -0.051212 1.0080 0
> 604 T 101 MOH HC HA 0.000251 1.0080 0
> 605 T 101 MOH O OH1 -0.839748 15.9990 0
> 606 T 101 MOH H H 0.481963 1.0080 0
> 607 T 102 MOH C CT3 0.459976 12.0110 0
> 608 T 102 MOH HA HA -0.051230 1.0080 0
> 609 T 102 MOH HB HA -0.051212 1.0080 0
> 610 T 102 MOH HC HA 0.000251 1.0080 0
> 611 T 102 MOH O OH1 -0.839748 15.9990 0
> 612 T 102 MOH H H 0.481963 1.0080 0
> 613 T 103 MOH C CT3 0.459976 12.0110 0
> 614 T 103 MOH HA HA -0.051230 1.0080 0
> 615 T 103 MOH HB HA -0.051212 1.0080 0
> 616 T 103 MOH HC HA 0.000251 1.0080 0
> 617 T 103 MOH O OH1 -0.839748 15.9990 0
> 618 T 103 MOH H H 0.481963 1.0080 0
> 619 T 104 MOH C CT3 0.459976 12.0110 0
> 620 T 104 MOH HA HA -0.051230 1.0080 0
> 621 T 104 MOH HB HA -0.051212 1.0080 0
> 622 T 104 MOH HC HA 0.000251 1.0080 0
> 623 T 104 MOH O OH1 -0.839748 15.9990 0
> 624 T 104 MOH H H 0.481963 1.0080 0
> 625 T 105 MOH C CT3 0.459976 12.0110 0
> 626 T 105 MOH HA HA -0.051230 1.0080 0
> 627 T 105 MOH HB HA -0.051212 1.0080 0
> 628 T 105 MOH HC HA 0.000251 1.0080 0
> 629 T 105 MOH O OH1 -0.839748 15.9990 0
> 630 T 105 MOH H H 0.481963 1.0080 0
> 631 T 106 MOH C CT3 0.459976 12.0110 0
> 632 T 106 MOH HA HA -0.051230 1.0080 0
> 633 T 106 MOH HB HA -0.051212 1.0080 0
> 634 T 106 MOH HC HA 0.000251 1.0080 0
> 635 T 106 MOH O OH1 -0.839748 15.9990 0
> 636 T 106 MOH H H 0.481963 1.0080 0
> 637 T 107 MOH C CT3 0.459976 12.0110 0
> 638 T 107 MOH HA HA -0.051230 1.0080 0
> 639 T 107 MOH HB HA -0.051212 1.0080 0
> 640 T 107 MOH HC HA 0.000251 1.0080 0
> 641 T 107 MOH O OH1 -0.839748 15.9990 0
> 642 T 107 MOH H H 0.481963 1.0080 0
> 643 T 108 MOH C CT3 0.459976 12.0110 0
> 644 T 108 MOH HA HA -0.051230 1.0080 0
> 645 T 108 MOH HB HA -0.051212 1.0080 0
> 646 T 108 MOH HC HA 0.000251 1.0080 0
> 647 T 108 MOH O OH1 -0.839748 15.9990 0
> 648 T 108 MOH H H 0.481963 1.0080 0
> 649 T 109 MOH C CT3 0.459976 12.0110 0
> 650 T 109 MOH HA HA -0.051230 1.0080 0
> 651 T 109 MOH HB HA -0.051212 1.0080 0
> 652 T 109 MOH HC HA 0.000251 1.0080 0
> 653 T 109 MOH O OH1 -0.839748 15.9990 0
> 654 T 109 MOH H H 0.481963 1.0080 0
> 655 T 110 MOH C CT3 0.459976 12.0110 0
> 656 T 110 MOH HA HA -0.051230 1.0080 0
> 657 T 110 MOH HB HA -0.051212 1.0080 0
> 658 T 110 MOH HC HA 0.000251 1.0080 0
> 659 T 110 MOH O OH1 -0.839748 15.9990 0
> 660 T 110 MOH H H 0.481963 1.0080 0
> 661 T 111 MOH C CT3 0.459976 12.0110 0
> 662 T 111 MOH HA HA -0.051230 1.0080 0
> 663 T 111 MOH HB HA -0.051212 1.0080 0
> 664 T 111 MOH HC HA 0.000251 1.0080 0
> 665 T 111 MOH O OH1 -0.839748 15.9990 0
> 666 T 111 MOH H H 0.481963 1.0080 0
> 667 T 112 MOH C CT3 0.459976 12.0110 0
> 668 T 112 MOH HA HA -0.051230 1.0080 0
> 669 T 112 MOH HB HA -0.051212 1.0080 0
> 670 T 112 MOH HC HA 0.000251 1.0080 0
> 671 T 112 MOH O OH1 -0.839748 15.9990 0
> 672 T 112 MOH H H 0.481963 1.0080 0
> 673 T 113 MOH C CT3 0.459976 12.0110 0
> 674 T 113 MOH HA HA -0.051230 1.0080 0
> 675 T 113 MOH HB HA -0.051212 1.0080 0
> 676 T 113 MOH HC HA 0.000251 1.0080 0
> 677 T 113 MOH O OH1 -0.839748 15.9990 0
> 678 T 113 MOH H H 0.481963 1.0080 0
> 679 T 114 MOH C CT3 0.459976 12.0110 0
> 680 T 114 MOH HA HA -0.051230 1.0080 0
> 681 T 114 MOH HB HA -0.051212 1.0080 0
> 682 T 114 MOH HC HA 0.000251 1.0080 0
> 683 T 114 MOH O OH1 -0.839748 15.9990 0
> 684 T 114 MOH H H 0.481963 1.0080 0
> 685 T 115 MOH C CT3 0.459976 12.0110 0
> 686 T 115 MOH HA HA -0.051230 1.0080 0
> 687 T 115 MOH HB HA -0.051212 1.0080 0
> 688 T 115 MOH HC HA 0.000251 1.0080 0
> 689 T 115 MOH O OH1 -0.839748 15.9990 0
> 690 T 115 MOH H H 0.481963 1.0080 0
> 691 T 116 MOH C CT3 0.459976 12.0110 0
> 692 T 116 MOH HA HA -0.051230 1.0080 0
> 693 T 116 MOH HB HA -0.051212 1.0080 0
> 694 T 116 MOH HC HA 0.000251 1.0080 0
> 695 T 116 MOH O OH1 -0.839748 15.9990 0
> 696 T 116 MOH H H 0.481963 1.0080 0
> 697 T 117 MOH C CT3 0.459976 12.0110 0
> 698 T 117 MOH HA HA -0.051230 1.0080 0
> 699 T 117 MOH HB HA -0.051212 1.0080 0
> 700 T 117 MOH HC HA 0.000251 1.0080 0
> 701 T 117 MOH O OH1 -0.839748 15.9990 0
> 702 T 117 MOH H H 0.481963 1.0080 0
> 703 T 118 MOH C CT3 0.459976 12.0110 0
> 704 T 118 MOH HA HA -0.051230 1.0080 0
> 705 T 118 MOH HB HA -0.051212 1.0080 0
> 706 T 118 MOH HC HA 0.000251 1.0080 0
> 707 T 118 MOH O OH1 -0.839748 15.9990 0
> 708 T 118 MOH H H 0.481963 1.0080 0
> 709 T 119 MOH C CT3 0.459976 12.0110 0
> 710 T 119 MOH HA HA -0.051230 1.0080 0
> 711 T 119 MOH HB HA -0.051212 1.0080 0
> 712 T 119 MOH HC HA 0.000251 1.0080 0
> 713 T 119 MOH O OH1 -0.839748 15.9990 0
> 714 T 119 MOH H H 0.481963 1.0080 0
> 715 T 120 MOH C CT3 0.459976 12.0110 0
> 716 T 120 MOH HA HA -0.051230 1.0080 0
> 717 T 120 MOH HB HA -0.051212 1.0080 0
> 718 T 120 MOH HC HA 0.000251 1.0080 0
> 719 T 120 MOH O OH1 -0.839748 15.9990 0
> 720 T 120 MOH H H 0.481963 1.0080 0
> 721 T 121 MOH C CT3 0.459976 12.0110 0
> 722 T 121 MOH HA HA -0.051230 1.0080 0
> 723 T 121 MOH HB HA -0.051212 1.0080 0
> 724 T 121 MOH HC HA 0.000251 1.0080 0
> 725 T 121 MOH O OH1 -0.839748 15.9990 0
> 726 T 121 MOH H H 0.481963 1.0080 0
> 727 T 122 MOH C CT3 0.459976 12.0110 0
> 728 T 122 MOH HA HA -0.051230 1.0080 0
> 729 T 122 MOH HB HA -0.051212 1.0080 0
> 730 T 122 MOH HC HA 0.000251 1.0080 0
> 731 T 122 MOH O OH1 -0.839748 15.9990 0
> 732 T 122 MOH H H 0.481963 1.0080 0
> 733 T 123 MOH C CT3 0.459976 12.0110 0
> 734 T 123 MOH HA HA -0.051230 1.0080 0
> 735 T 123 MOH HB HA -0.051212 1.0080 0
> 736 T 123 MOH HC HA 0.000251 1.0080 0
> 737 T 123 MOH O OH1 -0.839748 15.9990 0
> 738 T 123 MOH H H 0.481963 1.0080 0
> 739 T 124 MOH C CT3 0.459976 12.0110 0
> 740 T 124 MOH HA HA -0.051230 1.0080 0
> 741 T 124 MOH HB HA -0.051212 1.0080 0
> 742 T 124 MOH HC HA 0.000251 1.0080 0
> 743 T 124 MOH O OH1 -0.839748 15.9990 0
> 744 T 124 MOH H H 0.481963 1.0080 0
> 745 T 125 MOH C CT3 0.459976 12.0110 0
> 746 T 125 MOH HA HA -0.051230 1.0080 0
> 747 T 125 MOH HB HA -0.051212 1.0080 0
> 748 T 125 MOH HC HA 0.000251 1.0080 0
> 749 T 125 MOH O OH1 -0.839748 15.9990 0
> 750 T 125 MOH H H 0.481963 1.0080 0
> 751 T 126 MOH C CT3 0.459976 12.0110 0
> 752 T 126 MOH HA HA -0.051230 1.0080 0
> 753 T 126 MOH HB HA -0.051212 1.0080 0
> 754 T 126 MOH HC HA 0.000251 1.0080 0
> 755 T 126 MOH O OH1 -0.839748 15.9990 0
> 756 T 126 MOH H H 0.481963 1.0080 0
> 757 T 127 MOH C CT3 0.459976 12.0110 0
> 758 T 127 MOH HA HA -0.051230 1.0080 0
> 759 T 127 MOH HB HA -0.051212 1.0080 0
> 760 T 127 MOH HC HA 0.000251 1.0080 0
> 761 T 127 MOH O OH1 -0.839748 15.9990 0
> 762 T 127 MOH H H 0.481963 1.0080 0
> 763 T 128 MOH C CT3 0.459976 12.0110 0
> 764 T 128 MOH HA HA -0.051230 1.0080 0
> 765 T 128 MOH HB HA -0.051212 1.0080 0
> 766 T 128 MOH HC HA 0.000251 1.0080 0
> 767 T 128 MOH O OH1 -0.839748 15.9990 0
> 768 T 128 MOH H H 0.481963 1.0080 0
> 769 T 129 MOH C CT3 0.459976 12.0110 0
> 770 T 129 MOH HA HA -0.051230 1.0080 0
> 771 T 129 MOH HB HA -0.051212 1.0080 0
> 772 T 129 MOH HC HA 0.000251 1.0080 0
> 773 T 129 MOH O OH1 -0.839748 15.9990 0
> 774 T 129 MOH H H 0.481963 1.0080 0
> 775 T 130 MOH C CT3 0.459976 12.0110 0
> 776 T 130 MOH HA HA -0.051230 1.0080 0
> 777 T 130 MOH HB HA -0.051212 1.0080 0
> 778 T 130 MOH HC HA 0.000251 1.0080 0
> 779 T 130 MOH O OH1 -0.839748 15.9990 0
> 780 T 130 MOH H H 0.481963 1.0080 0
> 781 T 131 MOH C CT3 0.459976 12.0110 0
> 782 T 131 MOH HA HA -0.051230 1.0080 0
> 783 T 131 MOH HB HA -0.051212 1.0080 0
> 784 T 131 MOH HC HA 0.000251 1.0080 0
> 785 T 131 MOH O OH1 -0.839748 15.9990 0
> 786 T 131 MOH H H 0.481963 1.0080 0
> 787 T 132 MOH C CT3 0.459976 12.0110 0
> 788 T 132 MOH HA HA -0.051230 1.0080 0
> 789 T 132 MOH HB HA -0.051212 1.0080 0
> 790 T 132 MOH HC HA 0.000251 1.0080 0
> 791 T 132 MOH O OH1 -0.839748 15.9990 0
> 792 T 132 MOH H H 0.481963 1.0080 0
> 793 T 133 MOH C CT3 0.459976 12.0110 0
> 794 T 133 MOH HA HA -0.051230 1.0080 0
> 795 T 133 MOH HB HA -0.051212 1.0080 0
> 796 T 133 MOH HC HA 0.000251 1.0080 0
> 797 T 133 MOH O OH1 -0.839748 15.9990 0
> 798 T 133 MOH H H 0.481963 1.0080 0
> 799 T 134 MOH C CT3 0.459976 12.0110 0
> 800 T 134 MOH HA HA -0.051230 1.0080 0
> 801 T 134 MOH HB HA -0.051212 1.0080 0
> 802 T 134 MOH HC HA 0.000251 1.0080 0
> 803 T 134 MOH O OH1 -0.839748 15.9990 0
> 804 T 134 MOH H H 0.481963 1.0080 0
> 805 T 135 MOH C CT3 0.459976 12.0110 0
> 806 T 135 MOH HA HA -0.051230 1.0080 0
> 807 T 135 MOH HB HA -0.051212 1.0080 0
> 808 T 135 MOH HC HA 0.000251 1.0080 0
> 809 T 135 MOH O OH1 -0.839748 15.9990 0
> 810 T 135 MOH H H 0.481963 1.0080 0
> 811 T 136 MOH C CT3 0.459976 12.0110 0
> 812 T 136 MOH HA HA -0.051230 1.0080 0
> 813 T 136 MOH HB HA -0.051212 1.0080 0
> 814 T 136 MOH HC HA 0.000251 1.0080 0
> 815 T 136 MOH O OH1 -0.839748 15.9990 0
> 816 T 136 MOH H H 0.481963 1.0080 0
> 817 T 137 MOH C CT3 0.459976 12.0110 0
> 818 T 137 MOH HA HA -0.051230 1.0080 0
> 819 T 137 MOH HB HA -0.051212 1.0080 0
> 820 T 137 MOH HC HA 0.000251 1.0080 0
> 821 T 137 MOH O OH1 -0.839748 15.9990 0
> 822 T 137 MOH H H 0.481963 1.0080 0
> 823 T 138 MOH C CT3 0.459976 12.0110 0
> 824 T 138 MOH HA HA -0.051230 1.0080 0
> 825 T 138 MOH HB HA -0.051212 1.0080 0
> 826 T 138 MOH HC HA 0.000251 1.0080 0
> 827 T 138 MOH O OH1 -0.839748 15.9990 0
> 828 T 138 MOH H H 0.481963 1.0080 0
> 829 T 139 MOH C CT3 0.459976 12.0110 0
> 830 T 139 MOH HA HA -0.051230 1.0080 0
> 831 T 139 MOH HB HA -0.051212 1.0080 0
> 832 T 139 MOH HC HA 0.000251 1.0080 0
> 833 T 139 MOH O OH1 -0.839748 15.9990 0
> 834 T 139 MOH H H 0.481963 1.0080 0
> 835 T 140 MOH C CT3 0.459976 12.0110 0
> 836 T 140 MOH HA HA -0.051230 1.0080 0
> 837 T 140 MOH HB HA -0.051212 1.0080 0
> 838 T 140 MOH HC HA 0.000251 1.0080 0
> 839 T 140 MOH O OH1 -0.839748 15.9990 0
> 840 T 140 MOH H H 0.481963 1.0080 0
> 841 T 141 MOH C CT3 0.459976 12.0110 0
> 842 T 141 MOH HA HA -0.051230 1.0080 0
> 843 T 141 MOH HB HA -0.051212 1.0080 0
> 844 T 141 MOH HC HA 0.000251 1.0080 0
> 845 T 141 MOH O OH1 -0.839748 15.9990 0
> 846 T 141 MOH H H 0.481963 1.0080 0
> 847 T 142 MOH C CT3 0.459976 12.0110 0
> 848 T 142 MOH HA HA -0.051230 1.0080 0
> 849 T 142 MOH HB HA -0.051212 1.0080 0
> 850 T 142 MOH HC HA 0.000251 1.0080 0
> 851 T 142 MOH O OH1 -0.839748 15.9990 0
> 852 T 142 MOH H H 0.481963 1.0080 0
> 853 T 143 MOH C CT3 0.459976 12.0110 0
> 854 T 143 MOH HA HA -0.051230 1.0080 0
> 855 T 143 MOH HB HA -0.051212 1.0080 0
> 856 T 143 MOH HC HA 0.000251 1.0080 0
> 857 T 143 MOH O OH1 -0.839748 15.9990 0
> 858 T 143 MOH H H 0.481963 1.0080 0
> 859 T 144 MOH C CT3 0.459976 12.0110 0
> 860 T 144 MOH HA HA -0.051230 1.0080 0
> 861 T 144 MOH HB HA -0.051212 1.0080 0
> 862 T 144 MOH HC HA 0.000251 1.0080 0
> 863 T 144 MOH O OH1 -0.839748 15.9990 0
> 864 T 144 MOH H H 0.481963 1.0080 0
> 865 T 145 MOH C CT3 0.459976 12.0110 0
> 866 T 145 MOH HA HA -0.051230 1.0080 0
> 867 T 145 MOH HB HA -0.051212 1.0080 0
> 868 T 145 MOH HC HA 0.000251 1.0080 0
> 869 T 145 MOH O OH1 -0.839748 15.9990 0
> 870 T 145 MOH H H 0.481963 1.0080 0
> 871 T 146 MOH C CT3 0.459976 12.0110 0
> 872 T 146 MOH HA HA -0.051230 1.0080 0
> 873 T 146 MOH HB HA -0.051212 1.0080 0
> 874 T 146 MOH HC HA 0.000251 1.0080 0
> 875 T 146 MOH O OH1 -0.839748 15.9990 0
> 876 T 146 MOH H H 0.481963 1.0080 0
> 877 T 147 MOH C CT3 0.459976 12.0110 0
> 878 T 147 MOH HA HA -0.051230 1.0080 0
> 879 T 147 MOH HB HA -0.051212 1.0080 0
> 880 T 147 MOH HC HA 0.000251 1.0080 0
> 881 T 147 MOH O OH1 -0.839748 15.9990 0
> 882 T 147 MOH H H 0.481963 1.0080 0
> 883 T 148 MOH C CT3 0.459976 12.0110 0
> 884 T 148 MOH HA HA -0.051230 1.0080 0
> 885 T 148 MOH HB HA -0.051212 1.0080 0
> 886 T 148 MOH HC HA 0.000251 1.0080 0
> 887 T 148 MOH O OH1 -0.839748 15.9990 0
> 888 T 148 MOH H H 0.481963 1.0080 0
> 889 T 149 MOH C CT3 0.459976 12.0110 0
> 890 T 149 MOH HA HA -0.051230 1.0080 0
> 891 T 149 MOH HB HA -0.051212 1.0080 0
> 892 T 149 MOH HC HA 0.000251 1.0080 0
> 893 T 149 MOH O OH1 -0.839748 15.9990 0
> 894 T 149 MOH H H 0.481963 1.0080 0
> 895 T 150 MOH C CT3 0.459976 12.0110 0
> 896 T 150 MOH HA HA -0.051230 1.0080 0
> 897 T 150 MOH HB HA -0.051212 1.0080 0
> 898 T 150 MOH HC HA 0.000251 1.0080 0
> 899 T 150 MOH O OH1 -0.839748 15.9990 0
> 900 T 150 MOH H H 0.481963 1.0080 0
> 901 T 151 MOH C CT3 0.459976 12.0110 0
> 902 T 151 MOH HA HA -0.051230 1.0080 0
> 903 T 151 MOH HB HA -0.051212 1.0080 0
> 904 T 151 MOH HC HA 0.000251 1.0080 0
> 905 T 151 MOH O OH1 -0.839748 15.9990 0
> 906 T 151 MOH H H 0.481963 1.0080 0
> 907 T 152 MOH C CT3 0.459976 12.0110 0
> 908 T 152 MOH HA HA -0.051230 1.0080 0
> 909 T 152 MOH HB HA -0.051212 1.0080 0
> 910 T 152 MOH HC HA 0.000251 1.0080 0
> 911 T 152 MOH O OH1 -0.839748 15.9990 0
> 912 T 152 MOH H H 0.481963 1.0080 0
> 913 T 153 MOH C CT3 0.459976 12.0110 0
> 914 T 153 MOH HA HA -0.051230 1.0080 0
> 915 T 153 MOH HB HA -0.051212 1.0080 0
> 916 T 153 MOH HC HA 0.000251 1.0080 0
> 917 T 153 MOH O OH1 -0.839748 15.9990 0
> 918 T 153 MOH H H 0.481963 1.0080 0
> 919 T 154 MOH C CT3 0.459976 12.0110 0
> 920 T 154 MOH HA HA -0.051230 1.0080 0
> 921 T 154 MOH HB HA -0.051212 1.0080 0
> 922 T 154 MOH HC HA 0.000251 1.0080 0
> 923 T 154 MOH O OH1 -0.839748 15.9990 0
> 924 T 154 MOH H H 0.481963 1.0080 0
> 925 T 155 MOH C CT3 0.459976 12.0110 0
> 926 T 155 MOH HA HA -0.051230 1.0080 0
> 927 T 155 MOH HB HA -0.051212 1.0080 0
> 928 T 155 MOH HC HA 0.000251 1.0080 0
> 929 T 155 MOH O OH1 -0.839748 15.9990 0
> 930 T 155 MOH H H 0.481963 1.0080 0
> 931 T 156 MOH C CT3 0.459976 12.0110 0
> 932 T 156 MOH HA HA -0.051230 1.0080 0
> 933 T 156 MOH HB HA -0.051212 1.0080 0
> 934 T 156 MOH HC HA 0.000251 1.0080 0
> 935 T 156 MOH O OH1 -0.839748 15.9990 0
> 936 T 156 MOH H H 0.481963 1.0080 0
> 937 T 157 MOH C CT3 0.459976 12.0110 0
> 938 T 157 MOH HA HA -0.051230 1.0080 0
> 939 T 157 MOH HB HA -0.051212 1.0080 0
> 940 T 157 MOH HC HA 0.000251 1.0080 0
> 941 T 157 MOH O OH1 -0.839748 15.9990 0
> 942 T 157 MOH H H 0.481963 1.0080 0
> 943 T 158 MOH C CT3 0.459976 12.0110 0
> 944 T 158 MOH HA HA -0.051230 1.0080 0
> 945 T 158 MOH HB HA -0.051212 1.0080 0
> 946 T 158 MOH HC HA 0.000251 1.0080 0
> 947 T 158 MOH O OH1 -0.839748 15.9990 0
> 948 T 158 MOH H H 0.481963 1.0080 0
> 949 T 159 MOH C CT3 0.459976 12.0110 0
> 950 T 159 MOH HA HA -0.051230 1.0080 0
> 951 T 159 MOH HB HA -0.051212 1.0080 0
> 952 T 159 MOH HC HA 0.000251 1.0080 0
> 953 T 159 MOH O OH1 -0.839748 15.9990 0
> 954 T 159 MOH H H 0.481963 1.0080 0
> 955 T 160 MOH C CT3 0.459976 12.0110 0
> 956 T 160 MOH HA HA -0.051230 1.0080 0
> 957 T 160 MOH HB HA -0.051212 1.0080 0
> 958 T 160 MOH HC HA 0.000251 1.0080 0
> 959 T 160 MOH O OH1 -0.839748 15.9990 0
> 960 T 160 MOH H H 0.481963 1.0080 0
> 961 T 161 MOH C CT3 0.459976 12.0110 0
> 962 T 161 MOH HA HA -0.051230 1.0080 0
> 963 T 161 MOH HB HA -0.051212 1.0080 0
> 964 T 161 MOH HC HA 0.000251 1.0080 0
> 965 T 161 MOH O OH1 -0.839748 15.9990 0
> 966 T 161 MOH H H 0.481963 1.0080 0
> 967 T 162 MOH C CT3 0.459976 12.0110 0
> 968 T 162 MOH HA HA -0.051230 1.0080 0
> 969 T 162 MOH HB HA -0.051212 1.0080 0
> 970 T 162 MOH HC HA 0.000251 1.0080 0
> 971 T 162 MOH O OH1 -0.839748 15.9990 0
> 972 T 162 MOH H H 0.481963 1.0080 0
> 973 T 163 MOH C CT3 0.459976 12.0110 0
> 974 T 163 MOH HA HA -0.051230 1.0080 0
> 975 T 163 MOH HB HA -0.051212 1.0080 0
> 976 T 163 MOH HC HA 0.000251 1.0080 0
> 977 T 163 MOH O OH1 -0.839748 15.9990 0
> 978 T 163 MOH H H 0.481963 1.0080 0
> 979 T 164 MOH C CT3 0.459976 12.0110 0
> 980 T 164 MOH HA HA -0.051230 1.0080 0
> 981 T 164 MOH HB HA -0.051212 1.0080 0
> 982 T 164 MOH HC HA 0.000251 1.0080 0
> 983 T 164 MOH O OH1 -0.839748 15.9990 0
> 984 T 164 MOH H H 0.481963 1.0080 0
> 985 T 165 MOH C CT3 0.459976 12.0110 0
> 986 T 165 MOH HA HA -0.051230 1.0080 0
> 987 T 165 MOH HB HA -0.051212 1.0080 0
> 988 T 165 MOH HC HA 0.000251 1.0080 0
> 989 T 165 MOH O OH1 -0.839748 15.9990 0
> 990 T 165 MOH H H 0.481963 1.0080 0
> 991 T 166 MOH C CT3 0.459976 12.0110 0
> 992 T 166 MOH HA HA -0.051230 1.0080 0
> 993 T 166 MOH HB HA -0.051212 1.0080 0
> 994 T 166 MOH HC HA 0.000251 1.0080 0
> 995 T 166 MOH O OH1 -0.839748 15.9990 0
> 996 T 166 MOH H H 0.481963 1.0080 0
> 997 T 167 MOH C CT3 0.459976 12.0110 0
> 998 T 167 MOH HA HA -0.051230 1.0080 0
> 999 T 167 MOH HB HA -0.051212 1.0080 0
> 1000 T 167 MOH HC HA 0.000251 1.0080 0
> 1001 T 167 MOH O OH1 -0.839748 15.9990 0
> 1002 T 167 MOH H H 0.481963 1.0080 0
> 1003 T 168 MOH C CT3 0.459976 12.0110 0
> 1004 T 168 MOH HA HA -0.051230 1.0080 0
> 1005 T 168 MOH HB HA -0.051212 1.0080 0
> 1006 T 168 MOH HC HA 0.000251 1.0080 0
> 1007 T 168 MOH O OH1 -0.839748 15.9990 0
> 1008 T 168 MOH H H 0.481963 1.0080 0
> 1009 T 169 MOH C CT3 0.459976 12.0110 0
> 1010 T 169 MOH HA HA -0.051230 1.0080 0
> 1011 T 169 MOH HB HA -0.051212 1.0080 0
> 1012 T 169 MOH HC HA 0.000251 1.0080 0
> 1013 T 169 MOH O OH1 -0.839748 15.9990 0
> 1014 T 169 MOH H H 0.481963 1.0080 0
> 1015 T 170 MOH C CT3 0.459976 12.0110 0
> 1016 T 170 MOH HA HA -0.051230 1.0080 0
> 1017 T 170 MOH HB HA -0.051212 1.0080 0
> 1018 T 170 MOH HC HA 0.000251 1.0080 0
> 1019 T 170 MOH O OH1 -0.839748 15.9990 0
> 1020 T 170 MOH H H 0.481963 1.0080 0
> 1021 T 171 MOH C CT3 0.459976 12.0110 0
> 1022 T 171 MOH HA HA -0.051230 1.0080 0
> 1023 T 171 MOH HB HA -0.051212 1.0080 0
> 1024 T 171 MOH HC HA 0.000251 1.0080 0
> 1025 T 171 MOH O OH1 -0.839748 15.9990 0
> 1026 T 171 MOH H H 0.481963 1.0080 0
> 1027 T 172 MOH C CT3 0.459976 12.0110 0
> 1028 T 172 MOH HA HA -0.051230 1.0080 0
> 1029 T 172 MOH HB HA -0.051212 1.0080 0
> 1030 T 172 MOH HC HA 0.000251 1.0080 0
> 1031 T 172 MOH O OH1 -0.839748 15.9990 0
> 1032 T 172 MOH H H 0.481963 1.0080 0
> 1033 T 173 MOH C CT3 0.459976 12.0110 0
> 1034 T 173 MOH HA HA -0.051230 1.0080 0
> 1035 T 173 MOH HB HA -0.051212 1.0080 0
> 1036 T 173 MOH HC HA 0.000251 1.0080 0
> 1037 T 173 MOH O OH1 -0.839748 15.9990 0
> 1038 T 173 MOH H H 0.481963 1.0080 0
> 1039 T 174 MOH C CT3 0.459976 12.0110 0
> 1040 T 174 MOH HA HA -0.051230 1.0080 0
> 1041 T 174 MOH HB HA -0.051212 1.0080 0
> 1042 T 174 MOH HC HA 0.000251 1.0080 0
> 1043 T 174 MOH O OH1 -0.839748 15.9990 0
> 1044 T 174 MOH H H 0.481963 1.0080 0
> 1045 T 175 MOH C CT3 0.459976 12.0110 0
> 1046 T 175 MOH HA HA -0.051230 1.0080 0
> 1047 T 175 MOH HB HA -0.051212 1.0080 0
> 1048 T 175 MOH HC HA 0.000251 1.0080 0
> 1049 T 175 MOH O OH1 -0.839748 15.9990 0
> 1050 T 175 MOH H H 0.481963 1.0080 0
> 1051 T 176 MOH C CT3 0.459976 12.0110 0
> 1052 T 176 MOH HA HA -0.051230 1.0080 0
> 1053 T 176 MOH HB HA -0.051212 1.0080 0
> 1054 T 176 MOH HC HA 0.000251 1.0080 0
> 1055 T 176 MOH O OH1 -0.839748 15.9990 0
> 1056 T 176 MOH H H 0.481963 1.0080 0
> 1057 T 177 MOH C CT3 0.459976 12.0110 0
> 1058 T 177 MOH HA HA -0.051230 1.0080 0
> 1059 T 177 MOH HB HA -0.051212 1.0080 0
> 1060 T 177 MOH HC HA 0.000251 1.0080 0
> 1061 T 177 MOH O OH1 -0.839748 15.9990 0
> 1062 T 177 MOH H H 0.481963 1.0080 0
> 1063 T 178 MOH C CT3 0.459976 12.0110 0
> 1064 T 178 MOH HA HA -0.051230 1.0080 0
> 1065 T 178 MOH HB HA -0.051212 1.0080 0
> 1066 T 178 MOH HC HA 0.000251 1.0080 0
> 1067 T 178 MOH O OH1 -0.839748 15.9990 0
> 1068 T 178 MOH H H 0.481963 1.0080 0
> 1069 T 179 MOH C CT3 0.459976 12.0110 0
> 1070 T 179 MOH HA HA -0.051230 1.0080 0
> 1071 T 179 MOH HB HA -0.051212 1.0080 0
> 1072 T 179 MOH HC HA 0.000251 1.0080 0
> 1073 T 179 MOH O OH1 -0.839748 15.9990 0
> 1074 T 179 MOH H H 0.481963 1.0080 0
> 1075 T 180 MOH C CT3 0.459976 12.0110 0
> 1076 T 180 MOH HA HA -0.051230 1.0080 0
> 1077 T 180 MOH HB HA -0.051212 1.0080 0
> 1078 T 180 MOH HC HA 0.000251 1.0080 0
> 1079 T 180 MOH O OH1 -0.839748 15.9990 0
> 1080 T 180 MOH H H 0.481963 1.0080 0
> 1081 T 181 MOH C CT3 0.459976 12.0110 0
> 1082 T 181 MOH HA HA -0.051230 1.0080 0
> 1083 T 181 MOH HB HA -0.051212 1.0080 0
> 1084 T 181 MOH HC HA 0.000251 1.0080 0
> 1085 T 181 MOH O OH1 -0.839748 15.9990 0
> 1086 T 181 MOH H H 0.481963 1.0080 0
> 1087 T 182 MOH C CT3 0.459976 12.0110 0
> 1088 T 182 MOH HA HA -0.051230 1.0080 0
> 1089 T 182 MOH HB HA -0.051212 1.0080 0
> 1090 T 182 MOH HC HA 0.000251 1.0080 0
> 1091 T 182 MOH O OH1 -0.839748 15.9990 0
> 1092 T 182 MOH H H 0.481963 1.0080 0
> 1093 T 183 MOH C CT3 0.459976 12.0110 0
> 1094 T 183 MOH HA HA -0.051230 1.0080 0
> 1095 T 183 MOH HB HA -0.051212 1.0080 0
> 1096 T 183 MOH HC HA 0.000251 1.0080 0
> 1097 T 183 MOH O OH1 -0.839748 15.9990 0
> 1098 T 183 MOH H H 0.481963 1.0080 0
> 1099 T 184 MOH C CT3 0.459976 12.0110 0
> 1100 T 184 MOH HA HA -0.051230 1.0080 0
> 1101 T 184 MOH HB HA -0.051212 1.0080 0
> 1102 T 184 MOH HC HA 0.000251 1.0080 0
> 1103 T 184 MOH O OH1 -0.839748 15.9990 0
> 1104 T 184 MOH H H 0.481963 1.0080 0
> 1105 T 185 MOH C CT3 0.459976 12.0110 0
> 1106 T 185 MOH HA HA -0.051230 1.0080 0
> 1107 T 185 MOH HB HA -0.051212 1.0080 0
> 1108 T 185 MOH HC HA 0.000251 1.0080 0
> 1109 T 185 MOH O OH1 -0.839748 15.9990 0
> 1110 T 185 MOH H H 0.481963 1.0080 0
> 1111 T 186 MOH C CT3 0.459976 12.0110 0
> 1112 T 186 MOH HA HA -0.051230 1.0080 0
> 1113 T 186 MOH HB HA -0.051212 1.0080 0
> 1114 T 186 MOH HC HA 0.000251 1.0080 0
> 1115 T 186 MOH O OH1 -0.839748 15.9990 0
> 1116 T 186 MOH H H 0.481963 1.0080 0
> 1117 T 187 MOH C CT3 0.459976 12.0110 0
> 1118 T 187 MOH HA HA -0.051230 1.0080 0
> 1119 T 187 MOH HB HA -0.051212 1.0080 0
> 1120 T 187 MOH HC HA 0.000251 1.0080 0
> 1121 T 187 MOH O OH1 -0.839748 15.9990 0
> 1122 T 187 MOH H H 0.481963 1.0080 0
> 1123 T 188 MOH C CT3 0.459976 12.0110 0
> 1124 T 188 MOH HA HA -0.051230 1.0080 0
> 1125 T 188 MOH HB HA -0.051212 1.0080 0
> 1126 T 188 MOH HC HA 0.000251 1.0080 0
> 1127 T 188 MOH O OH1 -0.839748 15.9990 0
> 1128 T 188 MOH H H 0.481963 1.0080 0
> 1129 T 189 MOH C CT3 0.459976 12.0110 0
> 1130 T 189 MOH HA HA -0.051230 1.0080 0
> 1131 T 189 MOH HB HA -0.051212 1.0080 0
> 1132 T 189 MOH HC HA 0.000251 1.0080 0
> 1133 T 189 MOH O OH1 -0.839748 15.9990 0
> 1134 T 189 MOH H H 0.481963 1.0080 0
> 1135 T 190 MOH C CT3 0.459976 12.0110 0
> 1136 T 190 MOH HA HA -0.051230 1.0080 0
> 1137 T 190 MOH HB HA -0.051212 1.0080 0
> 1138 T 190 MOH HC HA 0.000251 1.0080 0
> 1139 T 190 MOH O OH1 -0.839748 15.9990 0
> 1140 T 190 MOH H H 0.481963 1.0080 0
> 1141 T 191 MOH C CT3 0.459976 12.0110 0
> 1142 T 191 MOH HA HA -0.051230 1.0080 0
> 1143 T 191 MOH HB HA -0.051212 1.0080 0
> 1144 T 191 MOH HC HA 0.000251 1.0080 0
> 1145 T 191 MOH O OH1 -0.839748 15.9990 0
> 1146 T 191 MOH H H 0.481963 1.0080 0
> 1147 T 192 MOH C CT3 0.459976 12.0110 0
> 1148 T 192 MOH HA HA -0.051230 1.0080 0
> 1149 T 192 MOH HB HA -0.051212 1.0080 0
> 1150 T 192 MOH HC HA 0.000251 1.0080 0
> 1151 T 192 MOH O OH1 -0.839748 15.9990 0
> 1152 T 192 MOH H H 0.481963 1.0080 0
> 1153 T 193 MOH C CT3 0.459976 12.0110 0
> 1154 T 193 MOH HA HA -0.051230 1.0080 0
> 1155 T 193 MOH HB HA -0.051212 1.0080 0
> 1156 T 193 MOH HC HA 0.000251 1.0080 0
> 1157 T 193 MOH O OH1 -0.839748 15.9990 0
> 1158 T 193 MOH H H 0.481963 1.0080 0
> 1159 T 194 MOH C CT3 0.459976 12.0110 0
> 1160 T 194 MOH HA HA -0.051230 1.0080 0
> 1161 T 194 MOH HB HA -0.051212 1.0080 0
> 1162 T 194 MOH HC HA 0.000251 1.0080 0
> 1163 T 194 MOH O OH1 -0.839748 15.9990 0
> 1164 T 194 MOH H H 0.481963 1.0080 0
> 1165 T 195 MOH C CT3 0.459976 12.0110 0
> 1166 T 195 MOH HA HA -0.051230 1.0080 0
> 1167 T 195 MOH HB HA -0.051212 1.0080 0
> 1168 T 195 MOH HC HA 0.000251 1.0080 0
> 1169 T 195 MOH O OH1 -0.839748 15.9990 0
> 1170 T 195 MOH H H 0.481963 1.0080 0
> 1171 T 196 MOH C CT3 0.459976 12.0110 0
> 1172 T 196 MOH HA HA -0.051230 1.0080 0
> 1173 T 196 MOH HB HA -0.051212 1.0080 0
> 1174 T 196 MOH HC HA 0.000251 1.0080 0
> 1175 T 196 MOH O OH1 -0.839748 15.9990 0
> 1176 T 196 MOH H H 0.481963 1.0080 0
> 1177 T 197 MOH C CT3 0.459976 12.0110 0
> 1178 T 197 MOH HA HA -0.051230 1.0080 0
> 1179 T 197 MOH HB HA -0.051212 1.0080 0
> 1180 T 197 MOH HC HA 0.000251 1.0080 0
> 1181 T 197 MOH O OH1 -0.839748 15.9990 0
> 1182 T 197 MOH H H 0.481963 1.0080 0
> 1183 T 198 MOH C CT3 0.459976 12.0110 0
> 1184 T 198 MOH HA HA -0.051230 1.0080 0
> 1185 T 198 MOH HB HA -0.051212 1.0080 0
> 1186 T 198 MOH HC HA 0.000251 1.0080 0
> 1187 T 198 MOH O OH1 -0.839748 15.9990 0
> 1188 T 198 MOH H H 0.481963 1.0080 0
> 1189 T 199 MOH C CT3 0.459976 12.0110 0
> 1190 T 199 MOH HA HA -0.051230 1.0080 0
> 1191 T 199 MOH HB HA -0.051212 1.0080 0
> 1192 T 199 MOH HC HA 0.000251 1.0080 0
> 1193 T 199 MOH O OH1 -0.839748 15.9990 0
> 1194 T 199 MOH H H 0.481963 1.0080 0
> 1195 T 200 MOH C CT3 0.459976 12.0110 0
> 1196 T 200 MOH HA HA -0.051230 1.0080 0
> 1197 T 200 MOH HB HA -0.051212 1.0080 0
> 1198 T 200 MOH HC HA 0.000251 1.0080 0
> 1199 T 200 MOH O OH1 -0.839748 15.9990 0
> 1200 T 200 MOH H H 0.481963 1.0080 0
> 1201 T 201 MOH C CT3 0.459976 12.0110 0
> 1202 T 201 MOH HA HA -0.051230 1.0080 0
> 1203 T 201 MOH HB HA -0.051212 1.0080 0
> 1204 T 201 MOH HC HA 0.000251 1.0080 0
> 1205 T 201 MOH O OH1 -0.839748 15.9990 0
> 1206 T 201 MOH H H 0.481963 1.0080 0
> 1207 T 202 MOH C CT3 0.459976 12.0110 0
> 1208 T 202 MOH HA HA -0.051230 1.0080 0
> 1209 T 202 MOH HB HA -0.051212 1.0080 0
> 1210 T 202 MOH HC HA 0.000251 1.0080 0
> 1211 T 202 MOH O OH1 -0.839748 15.9990 0
> 1212 T 202 MOH H H 0.481963 1.0080 0
> 1213 T 203 MOH C CT3 0.459976 12.0110 0
> 1214 T 203 MOH HA HA -0.051230 1.0080 0
> 1215 T 203 MOH HB HA -0.051212 1.0080 0
> 1216 T 203 MOH HC HA 0.000251 1.0080 0
> 1217 T 203 MOH O OH1 -0.839748 15.9990 0
> 1218 T 203 MOH H H 0.481963 1.0080 0
> 1219 T 204 MOH C CT3 0.459976 12.0110 0
> 1220 T 204 MOH HA HA -0.051230 1.0080 0
> 1221 T 204 MOH HB HA -0.051212 1.0080 0
> 1222 T 204 MOH HC HA 0.000251 1.0080 0
> 1223 T 204 MOH O OH1 -0.839748 15.9990 0
> 1224 T 204 MOH H H 0.481963 1.0080 0
> 1225 T 205 MOH C CT3 0.459976 12.0110 0
> 1226 T 205 MOH HA HA -0.051230 1.0080 0
> 1227 T 205 MOH HB HA -0.051212 1.0080 0
> 1228 T 205 MOH HC HA 0.000251 1.0080 0
> 1229 T 205 MOH O OH1 -0.839748 15.9990 0
> 1230 T 205 MOH H H 0.481963 1.0080 0
> 1231 T 206 MOH C CT3 0.459976 12.0110 0
> 1232 T 206 MOH HA HA -0.051230 1.0080 0
> 1233 T 206 MOH HB HA -0.051212 1.0080 0
> 1234 T 206 MOH HC HA 0.000251 1.0080 0
> 1235 T 206 MOH O OH1 -0.839748 15.9990 0
> 1236 T 206 MOH H H 0.481963 1.0080 0
> 1237 T 207 MOH C CT3 0.459976 12.0110 0
> 1238 T 207 MOH HA HA -0.051230 1.0080 0
> 1239 T 207 MOH HB HA -0.051212 1.0080 0
> 1240 T 207 MOH HC HA 0.000251 1.0080 0
> 1241 T 207 MOH O OH1 -0.839748 15.9990 0
> 1242 T 207 MOH H H 0.481963 1.0080 0
> 1243 T 208 MOH C CT3 0.459976 12.0110 0
> 1244 T 208 MOH HA HA -0.051230 1.0080 0
> 1245 T 208 MOH HB HA -0.051212 1.0080 0
> 1246 T 208 MOH HC HA 0.000251 1.0080 0
> 1247 T 208 MOH O OH1 -0.839748 15.9990 0
> 1248 T 208 MOH H H 0.481963 1.0080 0
> 1249 T 209 MOH C CT3 0.459976 12.0110 0
> 1250 T 209 MOH HA HA -0.051230 1.0080 0
> 1251 T 209 MOH HB HA -0.051212 1.0080 0
> 1252 T 209 MOH HC HA 0.000251 1.0080 0
> 1253 T 209 MOH O OH1 -0.839748 15.9990 0
> 1254 T 209 MOH H H 0.481963 1.0080 0
> 1255 T 210 MOH C CT3 0.459976 12.0110 0
> 1256 T 210 MOH HA HA -0.051230 1.0080 0
> 1257 T 210 MOH HB HA -0.051212 1.0080 0
> 1258 T 210 MOH HC HA 0.000251 1.0080 0
> 1259 T 210 MOH O OH1 -0.839748 15.9990 0
> 1260 T 210 MOH H H 0.481963 1.0080 0
> 1261 T 211 MOH C CT3 0.459976 12.0110 0
> 1262 T 211 MOH HA HA -0.051230 1.0080 0
> 1263 T 211 MOH HB HA -0.051212 1.0080 0
> 1264 T 211 MOH HC HA 0.000251 1.0080 0
> 1265 T 211 MOH O OH1 -0.839748 15.9990 0
> 1266 T 211 MOH H H 0.481963 1.0080 0
> 1267 T 212 MOH C CT3 0.459976 12.0110 0
> 1268 T 212 MOH HA HA -0.051230 1.0080 0
> 1269 T 212 MOH HB HA -0.051212 1.0080 0
> 1270 T 212 MOH HC HA 0.000251 1.0080 0
> 1271 T 212 MOH O OH1 -0.839748 15.9990 0
> 1272 T 212 MOH H H 0.481963 1.0080 0
> 1273 T 213 MOH C CT3 0.459976 12.0110 0
> 1274 T 213 MOH HA HA -0.051230 1.0080 0
> 1275 T 213 MOH HB HA -0.051212 1.0080 0
> 1276 T 213 MOH HC HA 0.000251 1.0080 0
> 1277 T 213 MOH O OH1 -0.839748 15.9990 0
> 1278 T 213 MOH H H 0.481963 1.0080 0
> 1279 T 214 MOH C CT3 0.459976 12.0110 0
> 1280 T 214 MOH HA HA -0.051230 1.0080 0
> 1281 T 214 MOH HB HA -0.051212 1.0080 0
> 1282 T 214 MOH HC HA 0.000251 1.0080 0
> 1283 T 214 MOH O OH1 -0.839748 15.9990 0
> 1284 T 214 MOH H H 0.481963 1.0080 0
> 1285 T 215 MOH C CT3 0.459976 12.0110 0
> 1286 T 215 MOH HA HA -0.051230 1.0080 0
> 1287 T 215 MOH HB HA -0.051212 1.0080 0
> 1288 T 215 MOH HC HA 0.000251 1.0080 0
> 1289 T 215 MOH O OH1 -0.839748 15.9990 0
> 1290 T 215 MOH H H 0.481963 1.0080 0
> 1291 T 216 POT K POT 1.000000 39.1020 0
>
> 1075 !NBOND: bonds
> 1 5 1 2 1 3 1 4
> 5 6 7 11 7 8 7 9
> 7 10 11 12 13 17 13 14
> 13 15 13 16 17 18 19 23
> 19 20 19 21 19 22 23 24
> 25 29 25 26 25 27 25 28
> 29 30 31 35 31 32 31 33
> 31 34 35 36 37 41 37 38
> 37 39 37 40 41 42 43 47
> 43 44 43 45 43 46 47 48
> 49 53 49 50 49 51 49 52
> 53 54 55 59 55 56 55 57
> 55 58 59 60 61 65 61 62
> 61 63 61 64 65 66 67 71
> 67 68 67 69 67 70 71 72
> 73 77 73 74 73 75 73 76
> 77 78 79 83 79 80 79 81
> 79 82 83 84 85 89 85 86
> 85 87 85 88 89 90 91 95
> 91 92 91 93 91 94 95 96
> 97 101 97 98 97 99 97 100
> 101 102 103 107 103 104 103 105
> 103 106 107 108 109 113 109 110
> 109 111 109 112 113 114 115 119
> 115 116 115 117 115 118 119 120
> 121 125 121 122 121 123 121 124
> 125 126 127 131 127 128 127 129
> 127 130 131 132 133 137 133 134
> 133 135 133 136 137 138 139 143
> 139 140 139 141 139 142 143 144
> 145 149 145 146 145 147 145 148
> 149 150 151 155 151 152 151 153
> 151 154 155 156 157 161 157 158
> 157 159 157 160 161 162 163 167
> 163 164 163 165 163 166 167 168
> 169 173 169 170 169 171 169 172
> 173 174 175 179 175 176 175 177
> 175 178 179 180 181 185 181 182
> 181 183 181 184 185 186 187 191
> 187 188 187 189 187 190 191 192
> 193 197 193 194 193 195 193 196
> 197 198 199 203 199 200 199 201
> 199 202 203 204 205 209 205 206
> 205 207 205 208 209 210 211 215
> 211 212 211 213 211 214 215 216
> 217 221 217 218 217 219 217 220
> 221 222 223 227 223 224 223 225
> 223 226 227 228 229 233 229 230
> 229 231 229 232 233 234 235 239
> 235 236 235 237 235 238 239 240
> 241 245 241 242 241 243 241 244
> 245 246 247 251 247 248 247 249
> 247 250 251 252 253 257 253 254
> 253 255 253 256 257 258 259 263
> 259 260 259 261 259 262 263 264
> 265 269 265 266 265 267 265 268
> 269 270 271 275 271 272 271 273
> 271 274 275 276 277 281 277 278
> 277 279 277 280 281 282 283 287
> 283 284 283 285 283 286 287 288
> 289 293 289 290 289 291 289 292
> 293 294 295 299 295 296 295 297
> 295 298 299 300 301 305 301 302
> 301 303 301 304 305 306 307 311
> 307 308 307 309 307 310 311 312
> 313 317 313 314 313 315 313 316
> 317 318 319 323 319 320 319 321
> 319 322 323 324 325 329 325 326
> 325 327 325 328 329 330 331 335
> 331 332 331 333 331 334 335 336
> 337 341 337 338 337 339 337 340
> 341 342 343 347 343 344 343 345
> 343 346 347 348 349 353 349 350
> 349 351 349 352 353 354 355 359
> 355 356 355 357 355 358 359 360
> 361 365 361 362 361 363 361 364
> 365 366 367 371 367 368 367 369
> 367 370 371 372 373 377 373 374
> 373 375 373 376 377 378 379 383
> 379 380 379 381 379 382 383 384
> 385 389 385 386 385 387 385 388
> 389 390 391 395 391 392 391 393
> 391 394 395 396 397 401 397 398
> 397 399 397 400 401 402 403 407
> 403 404 403 405 403 406 407 408
> 409 413 409 410 409 411 409 412
> 413 414 415 419 415 416 415 417
> 415 418 419 420 421 425 421 422
> 421 423 421 424 425 426 427 431
> 427 428 427 429 427 430 431 432
> 433 437 433 434 433 435 433 436
> 437 438 439 443 439 440 439 441
> 439 442 443 444 445 449 445 446
> 445 447 445 448 449 450 451 455
> 451 452 451 453 451 454 455 456
> 457 461 457 458 457 459 457 460
> 461 462 463 467 463 464 463 465
> 463 466 467 468 469 473 469 470
> 469 471 469 472 473 474 475 479
> 475 476 475 477 475 478 479 480
> 481 485 481 482 481 483 481 484
> 485 486 487 491 487 488 487 489
> 487 490 491 492 493 497 493 494
> 493 495 493 496 497 498 499 503
> 499 500 499 501 499 502 503 504
> 505 509 505 506 505 507 505 508
> 509 510 511 515 511 512 511 513
> 511 514 515 516 517 521 517 518
> 517 519 517 520 521 522 523 527
> 523 524 523 525 523 526 527 528
> 529 533 529 530 529 531 529 532
> 533 534 535 539 535 536 535 537
> 535 538 539 540 541 545 541 542
> 541 543 541 544 545 546 547 551
> 547 548 547 549 547 550 551 552
> 553 557 553 554 553 555 553 556
> 557 558 559 563 559 560 559 561
> 559 562 563 564 565 569 565 566
> 565 567 565 568 569 570 571 575
> 571 572 571 573 571 574 575 576
> 577 581 577 578 577 579 577 580
> 581 582 583 587 583 584 583 585
> 583 586 587 588 589 593 589 590
> 589 591 589 592 593 594 595 599
> 595 596 595 597 595 598 599 600
> 601 605 601 602 601 603 601 604
> 605 606 607 611 607 608 607 609
> 607 610 611 612 613 617 613 614
> 613 615 613 616 617 618 619 623
> 619 620 619 621 619 622 623 624
> 625 629 625 626 625 627 625 628
> 629 630 631 635 631 632 631 633
> 631 634 635 636 637 641 637 638
> 637 639 637 640 641 642 643 647
> 643 644 643 645 643 646 647 648
> 649 653 649 650 649 651 649 652
> 653 654 655 659 655 656 655 657
> 655 658 659 660 661 665 661 662
> 661 663 661 664 665 666 667 671
> 667 668 667 669 667 670 671 672
> 673 677 673 674 673 675 673 676
> 677 678 679 683 679 680 679 681
> 679 682 683 684 685 689 685 686
> 685 687 685 688 689 690 691 695
> 691 692 691 693 691 694 695 696
> 697 701 697 698 697 699 697 700
> 701 702 703 707 703 704 703 705
> 703 706 707 708 709 713 709 710
> 709 711 709 712 713 714 715 719
> 715 716 715 717 715 718 719 720
> 721 725 721 722 721 723 721 724
> 725 726 727 731 727 728 727 729
> 727 730 731 732 733 737 733 734
> 733 735 733 736 737 738 739 743
> 739 740 739 741 739 742 743 744
> 745 749 745 746 745 747 745 748
> 749 750 751 755 751 752 751 753
> 751 754 755 756 757 761 757 758
> 757 759 757 760 761 762 763 767
> 763 764 763 765 763 766 767 768
> 769 773 769 770 769 771 769 772
> 773 774 775 779 775 776 775 777
> 775 778 779 780 781 785 781 782
> 781 783 781 784 785 786 787 791
> 787 788 787 789 787 790 791 792
> 793 797 793 794 793 795 793 796
> 797 798 799 803 799 800 799 801
> 799 802 803 804 805 809 805 806
> 805 807 805 808 809 810 811 815
> 811 812 811 813 811 814 815 816
> 817 821 817 818 817 819 817 820
> 821 822 823 827 823 824 823 825
> 823 826 827 828 829 833 829 830
> 829 831 829 832 833 834 835 839
> 835 836 835 837 835 838 839 840
> 841 845 841 842 841 843 841 844
> 845 846 847 851 847 848 847 849
> 847 850 851 852 853 857 853 854
> 853 855 853 856 857 858 859 863
> 859 860 859 861 859 862 863 864
> 865 869 865 866 865 867 865 868
> 869 870 871 875 871 872 871 873
> 871 874 875 876 877 881 877 878
> 877 879 877 880 881 882 883 887
> 883 884 883 885 883 886 887 888
> 889 893 889 890 889 891 889 892
> 893 894 895 899 895 896 895 897
> 895 898 899 900 901 905 901 902
> 901 903 901 904 905 906 907 911
> 907 908 907 909 907 910 911 912
> 913 917 913 914 913 915 913 916
> 917 918 919 923 919 920 919 921
> 919 922 923 924 925 929 925 926
> 925 927 925 928 929 930 931 935
> 931 932 931 933 931 934 935 936
> 937 941 937 938 937 939 937 940
> 941 942 943 947 943 944 943 945
> 943 946 947 948 949 953 949 950
> 949 951 949 952 953 954 955 959
> 955 956 955 957 955 958 959 960
> 961 965 961 962 961 963 961 964
> 965 966 967 971 967 968 967 969
> 967 970 971 972 973 977 973 974
> 973 975 973 976 977 978 979 983
> 979 980 979 981 979 982 983 984
> 985 989 985 986 985 987 985 988
> 989 990 991 995 991 992 991 993
> 991 994 995 996 997 1001 997 998
> 997 999 997 1000 1001 1002 1003 1007
> 1003 1004 1003 1005 1003 1006 1007 1008
> 1009 1013 1009 1010 1009 1011 1009 1012
> 1013 1014 1015 1019 1015 1016 1015 1017
> 1015 1018 1019 1020 1021 1025 1021 1022
> 1021 1023 1021 1024 1025 1026 1027 1031
> 1027 1028 1027 1029 1027 1030 1031 1032
> 1033 1037 1033 1034 1033 1035 1033 1036
> 1037 1038 1039 1043 1039 1040 1039 1041
> 1039 1042 1043 1044 1045 1049 1045 1046
> 1045 1047 1045 1048 1049 1050 1051 1055
> 1051 1052 1051 1053 1051 1054 1055 1056
> 1057 1061 1057 1058 1057 1059 1057 1060
> 1061 1062 1063 1067 1063 1064 1063 1065
> 1063 1066 1067 1068 1069 1073 1069 1070
> 1069 1071 1069 1072 1073 1074 1075 1079
> 1075 1076 1075 1077 1075 1078 1079 1080
> 1081 1085 1081 1082 1081 1083 1081 1084
> 1085 1086 1087 1091 1087 1088 1087 1089
> 1087 1090 1091 1092 1093 1097 1093 1094
> 1093 1095 1093 1096 1097 1098 1099 1103
> 1099 1100 1099 1101 1099 1102 1103 1104
> 1105 1109 1105 1106 1105 1107 1105 1108
> 1109 1110 1111 1115 1111 1112 1111 1113
> 1111 1114 1115 1116 1117 1121 1117 1118
> 1117 1119 1117 1120 1121 1122 1123 1127
> 1123 1124 1123 1125 1123 1126 1127 1128
> 1129 1133 1129 1130 1129 1131 1129 1132
> 1133 1134 1135 1139 1135 1136 1135 1137
> 1135 1138 1139 1140 1141 1145 1141 1142
> 1141 1143 1141 1144 1145 1146 1147 1151
> 1147 1148 1147 1149 1147 1150 1151 1152
> 1153 1157 1153 1154 1153 1155 1153 1156
> 1157 1158 1159 1163 1159 1160 1159 1161
> 1159 1162 1163 1164 1165 1169 1165 1166
> 1165 1167 1165 1168 1169 1170 1171 1175
> 1171 1172 1171 1173 1171 1174 1175 1176
> 1177 1181 1177 1178 1177 1179 1177 1180
> 1181 1182 1183 1187 1183 1184 1183 1185
> 1183 1186 1187 1188 1189 1193 1189 1190
> 1189 1191 1189 1192 1193 1194 1195 1199
> 1195 1196 1195 1197 1195 1198 1199 1200
> 1201 1205 1201 1202 1201 1203 1201 1204
> 1205 1206 1207 1211 1207 1208 1207 1209
> 1207 1210 1211 1212 1213 1217 1213 1214
> 1213 1215 1213 1216 1217 1218 1219 1223
> 1219 1220 1219 1221 1219 1222 1223 1224
> 1225 1229 1225 1226 1225 1227 1225 1228
> 1229 1230 1231 1235 1231 1232 1231 1233
> 1231 1234 1235 1236 1237 1241 1237 1238
> 1237 1239 1237 1240 1241 1242 1243 1247
> 1243 1244 1243 1245 1243 1246 1247 1248
> 1249 1253 1249 1250 1249 1251 1249 1252
> 1253 1254 1255 1259 1255 1256 1255 1257
> 1255 1258 1259 1260 1261 1265 1261 1262
> 1261 1263 1261 1264 1265 1266 1267 1271
> 1267 1268 1267 1269 1267 1270 1271 1272
> 1273 1277 1273 1274 1273 1275 1273 1276
> 1277 1278 1279 1283 1279 1280 1279 1281
> 1279 1282 1283 1284 1285 1289 1285 1286
> 1285 1287 1285 1288 1289 1290
>
> 1505 !NTHETA: angles
> 1 5 6 2 1 4 2 1 3
> 3 1 4 5 1 4 5 1 3
> 5 1 2 7 11 12 8 7 10
> 8 7 9 9 7 10 11 7 10
> 11 7 9 11 7 8 13 17 18
> 14 13 16 14 13 15 15 13 16
> 17 13 16 17 13 15 17 13 14
> 19 23 24 20 19 22 20 19 21
> 21 19 22 23 19 22 23 19 21
> 23 19 20 25 29 30 26 25 28
> 26 25 27 27 25 28 29 25 28
> 29 25 27 29 25 26 31 35 36
> 32 31 34 32 31 33 33 31 34
> 35 31 34 35 31 33 35 31 32
> 37 41 42 38 37 40 38 37 39
> 39 37 40 41 37 40 41 37 39
> 41 37 38 43 47 48 44 43 46
> 44 43 45 45 43 46 47 43 46
> 47 43 45 47 43 44 49 53 54
> 50 49 52 50 49 51 51 49 52
> 53 49 52 53 49 51 53 49 50
> 55 59 60 56 55 58 56 55 57
> 57 55 58 59 55 58 59 55 57
> 59 55 56 61 65 66 62 61 64
> 62 61 63 63 61 64 65 61 64
> 65 61 63 65 61 62 67 71 72
> 68 67 70 68 67 69 69 67 70
> 71 67 70 71 67 69 71 67 68
> 73 77 78 74 73 76 74 73 75
> 75 73 76 77 73 76 77 73 75
> 77 73 74 79 83 84 80 79 82
> 80 79 81 81 79 82 83 79 82
> 83 79 81 83 79 80 85 89 90
> 86 85 88 86 85 87 87 85 88
> 89 85 88 89 85 87 89 85 86
> 91 95 96 92 91 94 92 91 93
> 93 91 94 95 91 94 95 91 93
> 95 91 92 97 101 102 98 97 100
> 98 97 99 99 97 100 101 97 100
> 101 97 99 101 97 98 103 107 108
> 104 103 106 104 103 105 105 103 106
> 107 103 106 107 103 105 107 103 104
> 109 113 114 110 109 112 110 109 111
> 111 109 112 113 109 112 113 109 111
> 113 109 110 115 119 120 116 115 118
> 116 115 117 117 115 118 119 115 118
> 119 115 117 119 115 116 121 125 126
> 122 121 124 122 121 123 123 121 124
> 125 121 124 125 121 123 125 121 122
> 127 131 132 128 127 130 128 127 129
> 129 127 130 131 127 130 131 127 129
> 131 127 128 133 137 138 134 133 136
> 134 133 135 135 133 136 137 133 136
> 137 133 135 137 133 134 139 143 144
> 140 139 142 140 139 141 141 139 142
> 143 139 142 143 139 141 143 139 140
> 145 149 150 146 145 148 146 145 147
> 147 145 148 149 145 148 149 145 147
> 149 145 146 151 155 156 152 151 154
> 152 151 153 153 151 154 155 151 154
> 155 151 153 155 151 152 157 161 162
> 158 157 160 158 157 159 159 157 160
> 161 157 160 161 157 159 161 157 158
> 163 167 168 164 163 166 164 163 165
> 165 163 166 167 163 166 167 163 165
> 167 163 164 169 173 174 170 169 172
> 170 169 171 171 169 172 173 169 172
> 173 169 171 173 169 170 175 179 180
> 176 175 178 176 175 177 177 175 178
> 179 175 178 179 175 177 179 175 176
> 181 185 186 182 181 184 182 181 183
> 183 181 184 185 181 184 185 181 183
> 185 181 182 187 191 192 188 187 190
> 188 187 189 189 187 190 191 187 190
> 191 187 189 191 187 188 193 197 198
> 194 193 196 194 193 195 195 193 196
> 197 193 196 197 193 195 197 193 194
> 199 203 204 200 199 202 200 199 201
> 201 199 202 203 199 202 203 199 201
> 203 199 200 205 209 210 206 205 208
> 206 205 207 207 205 208 209 205 208
> 209 205 207 209 205 206 211 215 216
> 212 211 214 212 211 213 213 211 214
> 215 211 214 215 211 213 215 211 212
> 217 221 222 218 217 220 218 217 219
> 219 217 220 221 217 220 221 217 219
> 221 217 218 223 227 228 224 223 226
> 224 223 225 225 223 226 227 223 226
> 227 223 225 227 223 224 229 233 234
> 230 229 232 230 229 231 231 229 232
> 233 229 232 233 229 231 233 229 230
> 235 239 240 236 235 238 236 235 237
> 237 235 238 239 235 238 239 235 237
> 239 235 236 241 245 246 242 241 244
> 242 241 243 243 241 244 245 241 244
> 245 241 243 245 241 242 247 251 252
> 248 247 250 248 247 249 249 247 250
> 251 247 250 251 247 249 251 247 248
> 253 257 258 254 253 256 254 253 255
> 255 253 256 257 253 256 257 253 255
> 257 253 254 259 263 264 260 259 262
> 260 259 261 261 259 262 263 259 262
> 263 259 261 263 259 260 265 269 270
> 266 265 268 266 265 267 267 265 268
> 269 265 268 269 265 267 269 265 266
> 271 275 276 272 271 274 272 271 273
> 273 271 274 275 271 274 275 271 273
> 275 271 272 277 281 282 278 277 280
> 278 277 279 279 277 280 281 277 280
> 281 277 279 281 277 278 283 287 288
> 284 283 286 284 283 285 285 283 286
> 287 283 286 287 283 285 287 283 284
> 289 293 294 290 289 292 290 289 291
> 291 289 292 293 289 292 293 289 291
> 293 289 290 295 299 300 296 295 298
> 296 295 297 297 295 298 299 295 298
> 299 295 297 299 295 296 301 305 306
> 302 301 304 302 301 303 303 301 304
> 305 301 304 305 301 303 305 301 302
> 307 311 312 308 307 310 308 307 309
> 309 307 310 311 307 310 311 307 309
> 311 307 308 313 317 318 314 313 316
> 314 313 315 315 313 316 317 313 316
> 317 313 315 317 313 314 319 323 324
> 320 319 322 320 319 321 321 319 322
> 323 319 322 323 319 321 323 319 320
> 325 329 330 326 325 328 326 325 327
> 327 325 328 329 325 328 329 325 327
> 329 325 326 331 335 336 332 331 334
> 332 331 333 333 331 334 335 331 334
> 335 331 333 335 331 332 337 341 342
> 338 337 340 338 337 339 339 337 340
> 341 337 340 341 337 339 341 337 338
> 343 347 348 344 343 346 344 343 345
> 345 343 346 347 343 346 347 343 345
> 347 343 344 349 353 354 350 349 352
> 350 349 351 351 349 352 353 349 352
> 353 349 351 353 349 350 355 359 360
> 356 355 358 356 355 357 357 355 358
> 359 355 358 359 355 357 359 355 356
> 361 365 366 362 361 364 362 361 363
> 363 361 364 365 361 364 365 361 363
> 365 361 362 367 371 372 368 367 370
> 368 367 369 369 367 370 371 367 370
> 371 367 369 371 367 368 373 377 378
> 374 373 376 374 373 375 375 373 376
> 377 373 376 377 373 375 377 373 374
> 379 383 384 380 379 382 380 379 381
> 381 379 382 383 379 382 383 379 381
> 383 379 380 385 389 390 386 385 388
> 386 385 387 387 385 388 389 385 388
> 389 385 387 389 385 386 391 395 396
> 392 391 394 392 391 393 393 391 394
> 395 391 394 395 391 393 395 391 392
> 397 401 402 398 397 400 398 397 399
> 399 397 400 401 397 400 401 397 399
> 401 397 398 403 407 408 404 403 406
> 404 403 405 405 403 406 407 403 406
> 407 403 405 407 403 404 409 413 414
> 410 409 412 410 409 411 411 409 412
> 413 409 412 413 409 411 413 409 410
> 415 419 420 416 415 418 416 415 417
> 417 415 418 419 415 418 419 415 417
> 419 415 416 421 425 426 422 421 424
> 422 421 423 423 421 424 425 421 424
> 425 421 423 425 421 422 427 431 432
> 428 427 430 428 427 429 429 427 430
> 431 427 430 431 427 429 431 427 428
> 433 437 438 434 433 436 434 433 435
> 435 433 436 437 433 436 437 433 435
> 437 433 434 439 443 444 440 439 442
> 440 439 441 441 439 442 443 439 442
> 443 439 441 443 439 440 445 449 450
> 446 445 448 446 445 447 447 445 448
> 449 445 448 449 445 447 449 445 446
> 451 455 456 452 451 454 452 451 453
> 453 451 454 455 451 454 455 451 453
> 455 451 452 457 461 462 458 457 460
> 458 457 459 459 457 460 461 457 460
> 461 457 459 461 457 458 463 467 468
> 464 463 466 464 463 465 465 463 466
> 467 463 466 467 463 465 467 463 464
> 469 473 474 470 469 472 470 469 471
> 471 469 472 473 469 472 473 469 471
> 473 469 470 475 479 480 476 475 478
> 476 475 477 477 475 478 479 475 478
> 479 475 477 479 475 476 481 485 486
> 482 481 484 482 481 483 483 481 484
> 485 481 484 485 481 483 485 481 482
> 487 491 492 488 487 490 488 487 489
> 489 487 490 491 487 490 491 487 489
> 491 487 488 493 497 498 494 493 496
> 494 493 495 495 493 496 497 493 496
> 497 493 495 497 493 494 499 503 504
> 500 499 502 500 499 501 501 499 502
> 503 499 502 503 499 501 503 499 500
> 505 509 510 506 505 508 506 505 507
> 507 505 508 509 505 508 509 505 507
> 509 505 506 511 515 516 512 511 514
> 512 511 513 513 511 514 515 511 514
> 515 511 513 515 511 512 517 521 522
> 518 517 520 518 517 519 519 517 520
> 521 517 520 521 517 519 521 517 518
> 523 527 528 524 523 526 524 523 525
> 525 523 526 527 523 526 527 523 525
> 527 523 524 529 533 534 530 529 532
> 530 529 531 531 529 532 533 529 532
> 533 529 531 533 529 530 535 539 540
> 536 535 538 536 535 537 537 535 538
> 539 535 538 539 535 537 539 535 536
> 541 545 546 542 541 544 542 541 543
> 543 541 544 545 541 544 545 541 543
> 545 541 542 547 551 552 548 547 550
> 548 547 549 549 547 550 551 547 550
> 551 547 549 551 547 548 553 557 558
> 554 553 556 554 553 555 555 553 556
> 557 553 556 557 553 555 557 553 554
> 559 563 564 560 559 562 560 559 561
> 561 559 562 563 559 562 563 559 561
> 563 559 560 565 569 570 566 565 568
> 566 565 567 567 565 568 569 565 568
> 569 565 567 569 565 566 571 575 576
> 572 571 574 572 571 573 573 571 574
> 575 571 574 575 571 573 575 571 572
> 577 581 582 578 577 580 578 577 579
> 579 577 580 581 577 580 581 577 579
> 581 577 578 583 587 588 584 583 586
> 584 583 585 585 583 586 587 583 586
> 587 583 585 587 583 584 589 593 594
> 590 589 592 590 589 591 591 589 592
> 593 589 592 593 589 591 593 589 590
> 595 599 600 596 595 598 596 595 597
> 597 595 598 599 595 598 599 595 597
> 599 595 596 601 605 606 602 601 604
> 602 601 603 603 601 604 605 601 604
> 605 601 603 605 601 602 607 611 612
> 608 607 610 608 607 609 609 607 610
> 611 607 610 611 607 609 611 607 608
> 613 617 618 614 613 616 614 613 615
> 615 613 616 617 613 616 617 613 615
> 617 613 614 619 623 624 620 619 622
> 620 619 621 621 619 622 623 619 622
> 623 619 621 623 619 620 625 629 630
> 626 625 628 626 625 627 627 625 628
> 629 625 628 629 625 627 629 625 626
> 631 635 636 632 631 634 632 631 633
> 633 631 634 635 631 634 635 631 633
> 635 631 632 637 641 642 638 637 640
> 638 637 639 639 637 640 641 637 640
> 641 637 639 641 637 638 643 647 648
> 644 643 646 644 643 645 645 643 646
> 647 643 646 647 643 645 647 643 644
> 649 653 654 650 649 652 650 649 651
> 651 649 652 653 649 652 653 649 651
> 653 649 650 655 659 660 656 655 658
> 656 655 657 657 655 658 659 655 658
> 659 655 657 659 655 656 661 665 666
> 662 661 664 662 661 663 663 661 664
> 665 661 664 665 661 663 665 661 662
> 667 671 672 668 667 670 668 667 669
> 669 667 670 671 667 670 671 667 669
> 671 667 668 673 677 678 674 673 676
> 674 673 675 675 673 676 677 673 676
> 677 673 675 677 673 674 679 683 684
> 680 679 682 680 679 681 681 679 682
> 683 679 682 683 679 681 683 679 680
> 685 689 690 686 685 688 686 685 687
> 687 685 688 689 685 688 689 685 687
> 689 685 686 691 695 696 692 691 694
> 692 691 693 693 691 694 695 691 694
> 695 691 693 695 691 692 697 701 702
> 698 697 700 698 697 699 699 697 700
> 701 697 700 701 697 699 701 697 698
> 703 707 708 704 703 706 704 703 705
> 705 703 706 707 703 706 707 703 705
> 707 703 704 709 713 714 710 709 712
> 710 709 711 711 709 712 713 709 712
> 713 709 711 713 709 710 715 719 720
> 716 715 718 716 715 717 717 715 718
> 719 715 718 719 715 717 719 715 716
> 721 725 726 722 721 724 722 721 723
> 723 721 724 725 721 724 725 721 723
> 725 721 722 727 731 732 728 727 730
> 728 727 729 729 727 730 731 727 730
> 731 727 729 731 727 728 733 737 738
> 734 733 736 734 733 735 735 733 736
> 737 733 736 737 733 735 737 733 734
> 739 743 744 740 739 742 740 739 741
> 741 739 742 743 739 742 743 739 741
> 743 739 740 745 749 750 746 745 748
> 746 745 747 747 745 748 749 745 748
> 749 745 747 749 745 746 751 755 756
> 752 751 754 752 751 753 753 751 754
> 755 751 754 755 751 753 755 751 752
> 757 761 762 758 757 760 758 757 759
> 759 757 760 761 757 760 761 757 759
> 761 757 758 763 767 768 764 763 766
> 764 763 765 765 763 766 767 763 766
> 767 763 765 767 763 764 769 773 774
> 770 769 772 770 769 771 771 769 772
> 773 769 772 773 769 771 773 769 770
> 775 779 780 776 775 778 776 775 777
> 777 775 778 779 775 778 779 775 777
> 779 775 776 781 785 786 782 781 784
> 782 781 783 783 781 784 785 781 784
> 785 781 783 785 781 782 787 791 792
> 788 787 790 788 787 789 789 787 790
> 791 787 790 791 787 789 791 787 788
> 793 797 798 794 793 796 794 793 795
> 795 793 796 797 793 796 797 793 795
> 797 793 794 799 803 804 800 799 802
> 800 799 801 801 799 802 803 799 802
> 803 799 801 803 799 800 805 809 810
> 806 805 808 806 805 807 807 805 808
> 809 805 808 809 805 807 809 805 806
> 811 815 816 812 811 814 812 811 813
> 813 811 814 815 811 814 815 811 813
> 815 811 812 817 821 822 818 817 820
> 818 817 819 819 817 820 821 817 820
> 821 817 819 821 817 818 823 827 828
> 824 823 826 824 823 825 825 823 826
> 827 823 826 827 823 825 827 823 824
> 829 833 834 830 829 832 830 829 831
> 831 829 832 833 829 832 833 829 831
> 833 829 830 835 839 840 836 835 838
> 836 835 837 837 835 838 839 835 838
> 839 835 837 839 835 836 841 845 846
> 842 841 844 842 841 843 843 841 844
> 845 841 844 845 841 843 845 841 842
> 847 851 852 848 847 850 848 847 849
> 849 847 850 851 847 850 851 847 849
> 851 847 848 853 857 858 854 853 856
> 854 853 855 855 853 856 857 853 856
> 857 853 855 857 853 854 859 863 864
> 860 859 862 860 859 861 861 859 862
> 863 859 862 863 859 861 863 859 860
> 865 869 870 866 865 868 866 865 867
> 867 865 868 869 865 868 869 865 867
> 869 865 866 871 875 876 872 871 874
> 872 871 873 873 871 874 875 871 874
> 875 871 873 875 871 872 877 881 882
> 878 877 880 878 877 879 879 877 880
> 881 877 880 881 877 879 881 877 878
> 883 887 888 884 883 886 884 883 885
> 885 883 886 887 883 886 887 883 885
> 887 883 884 889 893 894 890 889 892
> 890 889 891 891 889 892 893 889 892
> 893 889 891 893 889 890 895 899 900
> 896 895 898 896 895 897 897 895 898
> 899 895 898 899 895 897 899 895 896
> 901 905 906 902 901 904 902 901 903
> 903 901 904 905 901 904 905 901 903
> 905 901 902 907 911 912 908 907 910
> 908 907 909 909 907 910 911 907 910
> 911 907 909 911 907 908 913 917 918
> 914 913 916 914 913 915 915 913 916
> 917 913 916 917 913 915 917 913 914
> 919 923 924 920 919 922 920 919 921
> 921 919 922 923 919 922 923 919 921
> 923 919 920 925 929 930 926 925 928
> 926 925 927 927 925 928 929 925 928
> 929 925 927 929 925 926 931 935 936
> 932 931 934 932 931 933 933 931 934
> 935 931 934 935 931 933 935 931 932
> 937 941 942 938 937 940 938 937 939
> 939 937 940 941 937 940 941 937 939
> 941 937 938 943 947 948 944 943 946
> 944 943 945 945 943 946 947 943 946
> 947 943 945 947 943 944 949 953 954
> 950 949 952 950 949 951 951 949 952
> 953 949 952 953 949 951 953 949 950
> 955 959 960 956 955 958 956 955 957
> 957 955 958 959 955 958 959 955 957
> 959 955 956 961 965 966 962 961 964
> 962 961 963 963 961 964 965 961 964
> 965 961 963 965 961 962 967 971 972
> 968 967 970 968 967 969 969 967 970
> 971 967 970 971 967 969 971 967 968
> 973 977 978 974 973 976 974 973 975
> 975 973 976 977 973 976 977 973 975
> 977 973 974 979 983 984 980 979 982
> 980 979 981 981 979 982 983 979 982
> 983 979 981 983 979 980 985 989 990
> 986 985 988 986 985 987 987 985 988
> 989 985 988 989 985 987 989 985 986
> 991 995 996 992 991 994 992 991 993
> 993 991 994 995 991 994 995 991 993
> 995 991 992 997 1001 1002 998 997 1000
> 998 997 999 999 997 1000 1001 997 1000
> 1001 997 999 1001 997 998 1003 1007 1008
> 1004 1003 1006 1004 1003 1005 1005 1003 1006
> 1007 1003 1006 1007 1003 1005 1007 1003 1004
> 1009 1013 1014 1010 1009 1012 1010 1009 1011
> 1011 1009 1012 1013 1009 1012 1013 1009 1011
> 1013 1009 1010 1015 1019 1020 1016 1015 1018
> 1016 1015 1017 1017 1015 1018 1019 1015 1018
> 1019 1015 1017 1019 1015 1016 1021 1025 1026
> 1022 1021 1024 1022 1021 1023 1023 1021 1024
> 1025 1021 1024 1025 1021 1023 1025 1021 1022
> 1027 1031 1032 1028 1027 1030 1028 1027 1029
> 1029 1027 1030 1031 1027 1030 1031 1027 1029
> 1031 1027 1028 1033 1037 1038 1034 1033 1036
> 1034 1033 1035 1035 1033 1036 1037 1033 1036
> 1037 1033 1035 1037 1033 1034 1039 1043 1044
> 1040 1039 1042 1040 1039 1041 1041 1039 1042
> 1043 1039 1042 1043 1039 1041 1043 1039 1040
> 1045 1049 1050 1046 1045 1048 1046 1045 1047
> 1047 1045 1048 1049 1045 1048 1049 1045 1047
> 1049 1045 1046 1051 1055 1056 1052 1051 1054
> 1052 1051 1053 1053 1051 1054 1055 1051 1054
> 1055 1051 1053 1055 1051 1052 1057 1061 1062
> 1058 1057 1060 1058 1057 1059 1059 1057 1060
> 1061 1057 1060 1061 1057 1059 1061 1057 1058
> 1063 1067 1068 1064 1063 1066 1064 1063 1065
> 1065 1063 1066 1067 1063 1066 1067 1063 1065
> 1067 1063 1064 1069 1073 1074 1070 1069 1072
> 1070 1069 1071 1071 1069 1072 1073 1069 1072
> 1073 1069 1071 1073 1069 1070 1075 1079 1080
> 1076 1075 1078 1076 1075 1077 1077 1075 1078
> 1079 1075 1078 1079 1075 1077 1079 1075 1076
> 1081 1085 1086 1082 1081 1084 1082 1081 1083
> 1083 1081 1084 1085 1081 1084 1085 1081 1083
> 1085 1081 1082 1087 1091 1092 1088 1087 1090
> 1088 1087 1089 1089 1087 1090 1091 1087 1090
> 1091 1087 1089 1091 1087 1088 1093 1097 1098
> 1094 1093 1096 1094 1093 1095 1095 1093 1096
> 1097 1093 1096 1097 1093 1095 1097 1093 1094
> 1099 1103 1104 1100 1099 1102 1100 1099 1101
> 1101 1099 1102 1103 1099 1102 1103 1099 1101
> 1103 1099 1100 1105 1109 1110 1106 1105 1108
> 1106 1105 1107 1107 1105 1108 1109 1105 1108
> 1109 1105 1107 1109 1105 1106 1111 1115 1116
> 1112 1111 1114 1112 1111 1113 1113 1111 1114
> 1115 1111 1114 1115 1111 1113 1115 1111 1112
> 1117 1121 1122 1118 1117 1120 1118 1117 1119
> 1119 1117 1120 1121 1117 1120 1121 1117 1119
> 1121 1117 1118 1123 1127 1128 1124 1123 1126
> 1124 1123 1125 1125 1123 1126 1127 1123 1126
> 1127 1123 1125 1127 1123 1124 1129 1133 1134
> 1130 1129 1132 1130 1129 1131 1131 1129 1132
> 1133 1129 1132 1133 1129 1131 1133 1129 1130
> 1135 1139 1140 1136 1135 1138 1136 1135 1137
> 1137 1135 1138 1139 1135 1138 1139 1135 1137
> 1139 1135 1136 1141 1145 1146 1142 1141 1144
> 1142 1141 1143 1143 1141 1144 1145 1141 1144
> 1145 1141 1143 1145 1141 1142 1147 1151 1152
> 1148 1147 1150 1148 1147 1149 1149 1147 1150
> 1151 1147 1150 1151 1147 1149 1151 1147 1148
> 1153 1157 1158 1154 1153 1156 1154 1153 1155
> 1155 1153 1156 1157 1153 1156 1157 1153 1155
> 1157 1153 1154 1159 1163 1164 1160 1159 1162
> 1160 1159 1161 1161 1159 1162 1163 1159 1162
> 1163 1159 1161 1163 1159 1160 1165 1169 1170
> 1166 1165 1168 1166 1165 1167 1167 1165 1168
> 1169 1165 1168 1169 1165 1167 1169 1165 1166
> 1171 1175 1176 1172 1171 1174 1172 1171 1173
> 1173 1171 1174 1175 1171 1174 1175 1171 1173
> 1175 1171 1172 1177 1181 1182 1178 1177 1180
> 1178 1177 1179 1179 1177 1180 1181 1177 1180
> 1181 1177 1179 1181 1177 1178 1183 1187 1188
> 1184 1183 1186 1184 1183 1185 1185 1183 1186
> 1187 1183 1186 1187 1183 1185 1187 1183 1184
> 1189 1193 1194 1190 1189 1192 1190 1189 1191
> 1191 1189 1192 1193 1189 1192 1193 1189 1191
> 1193 1189 1190 1195 1199 1200 1196 1195 1198
> 1196 1195 1197 1197 1195 1198 1199 1195 1198
> 1199 1195 1197 1199 1195 1196 1201 1205 1206
> 1202 1201 1204 1202 1201 1203 1203 1201 1204
> 1205 1201 1204 1205 1201 1203 1205 1201 1202
> 1207 1211 1212 1208 1207 1210 1208 1207 1209
> 1209 1207 1210 1211 1207 1210 1211 1207 1209
> 1211 1207 1208 1213 1217 1218 1214 1213 1216
> 1214 1213 1215 1215 1213 1216 1217 1213 1216
> 1217 1213 1215 1217 1213 1214 1219 1223 1224
> 1220 1219 1222 1220 1219 1221 1221 1219 1222
> 1223 1219 1222 1223 1219 1221 1223 1219 1220
> 1225 1229 1230 1226 1225 1228 1226 1225 1227
> 1227 1225 1228 1229 1225 1228 1229 1225 1227
> 1229 1225 1226 1231 1235 1236 1232 1231 1234
> 1232 1231 1233 1233 1231 1234 1235 1231 1234
> 1235 1231 1233 1235 1231 1232 1237 1241 1242
> 1238 1237 1240 1238 1237 1239 1239 1237 1240
> 1241 1237 1240 1241 1237 1239 1241 1237 1238
> 1243 1247 1248 1244 1243 1246 1244 1243 1245
> 1245 1243 1246 1247 1243 1246 1247 1243 1245
> 1247 1243 1244 1249 1253 1254 1250 1249 1252
> 1250 1249 1251 1251 1249 1252 1253 1249 1252
> 1253 1249 1251 1253 1249 1250 1255 1259 1260
> 1256 1255 1258 1256 1255 1257 1257 1255 1258
> 1259 1255 1258 1259 1255 1257 1259 1255 1256
> 1261 1265 1266 1262 1261 1264 1262 1261 1263
> 1263 1261 1264 1265 1261 1264 1265 1261 1263
> 1265 1261 1262 1267 1271 1272 1268 1267 1270
> 1268 1267 1269 1269 1267 1270 1271 1267 1270
> 1271 1267 1269 1271 1267 1268 1273 1277 1278
> 1274 1273 1276 1274 1273 1275 1275 1273 1276
> 1277 1273 1276 1277 1273 1275 1277 1273 1274
> 1279 1283 1284 1280 1279 1282 1280 1279 1281
> 1281 1279 1282 1283 1279 1282 1283 1279 1281
> 1283 1279 1280 1285 1289 1290 1286 1285 1288
> 1286 1285 1287 1287 1285 1288 1289 1285 1288
> 1289 1285 1287 1289 1285 1286
>
> 645 !NPHI: dihedrals
> 2 1 5 6 3 1 5 6
> 4 1 5 6 8 7 11 12
> 9 7 11 12 10 7 11 12
> 14 13 17 18 15 13 17 18
> 16 13 17 18 20 19 23 24
> 21 19 23 24 22 19 23 24
> 26 25 29 30 27 25 29 30
> 28 25 29 30 32 31 35 36
> 33 31 35 36 34 31 35 36
> 38 37 41 42 39 37 41 42
> 40 37 41 42 44 43 47 48
> 45 43 47 48 46 43 47 48
> 50 49 53 54 51 49 53 54
> 52 49 53 54 56 55 59 60
> 57 55 59 60 58 55 59 60
> 62 61 65 66 63 61 65 66
> 64 61 65 66 68 67 71 72
> 69 67 71 72 70 67 71 72
> 74 73 77 78 75 73 77 78
> 76 73 77 78 80 79 83 84
> 81 79 83 84 82 79 83 84
> 86 85 89 90 87 85 89 90
> 88 85 89 90 92 91 95 96
> 93 91 95 96 94 91 95 96
> 98 97 101 102 99 97 101 102
> 100 97 101 102 104 103 107 108
> 105 103 107 108 106 103 107 108
> 110 109 113 114 111 109 113 114
> 112 109 113 114 116 115 119 120
> 117 115 119 120 118 115 119 120
> 122 121 125 126 123 121 125 126
> 124 121 125 126 128 127 131 132
> 129 127 131 132 130 127 131 132
> 134 133 137 138 135 133 137 138
> 136 133 137 138 140 139 143 144
> 141 139 143 144 142 139 143 144
> 146 145 149 150 147 145 149 150
> 148 145 149 150 152 151 155 156
> 153 151 155 156 154 151 155 156
> 158 157 161 162 159 157 161 162
> 160 157 161 162 164 163 167 168
> 165 163 167 168 166 163 167 168
> 170 169 173 174 171 169 173 174
> 172 169 173 174 176 175 179 180
> 177 175 179 180 178 175 179 180
> 182 181 185 186 183 181 185 186
> 184 181 185 186 188 187 191 192
> 189 187 191 192 190 187 191 192
> 194 193 197 198 195 193 197 198
> 196 193 197 198 200 199 203 204
> 201 199 203 204 202 199 203 204
> 206 205 209 210 207 205 209 210
> 208 205 209 210 212 211 215 216
> 213 211 215 216 214 211 215 216
> 218 217 221 222 219 217 221 222
> 220 217 221 222 224 223 227 228
> 225 223 227 228 226 223 227 228
> 230 229 233 234 231 229 233 234
> 232 229 233 234 236 235 239 240
> 237 235 239 240 238 235 239 240
> 242 241 245 246 243 241 245 246
> 244 241 245 246 248 247 251 252
> 249 247 251 252 250 247 251 252
> 254 253 257 258 255 253 257 258
> 256 253 257 258 260 259 263 264
> 261 259 263 264 262 259 263 264
> 266 265 269 270 267 265 269 270
> 268 265 269 270 272 271 275 276
> 273 271 275 276 274 271 275 276
> 278 277 281 282 279 277 281 282
> 280 277 281 282 284 283 287 288
> 285 283 287 288 286 283 287 288
> 290 289 293 294 291 289 293 294
> 292 289 293 294 296 295 299 300
> 297 295 299 300 298 295 299 300
> 302 301 305 306 303 301 305 306
> 304 301 305 306 308 307 311 312
> 309 307 311 312 310 307 311 312
> 314 313 317 318 315 313 317 318
> 316 313 317 318 320 319 323 324
> 321 319 323 324 322 319 323 324
> 326 325 329 330 327 325 329 330
> 328 325 329 330 332 331 335 336
> 333 331 335 336 334 331 335 336
> 338 337 341 342 339 337 341 342
> 340 337 341 342 344 343 347 348
> 345 343 347 348 346 343 347 348
> 350 349 353 354 351 349 353 354
> 352 349 353 354 356 355 359 360
> 357 355 359 360 358 355 359 360
> 362 361 365 366 363 361 365 366
> 364 361 365 366 368 367 371 372
> 369 367 371 372 370 367 371 372
> 374 373 377 378 375 373 377 378
> 376 373 377 378 380 379 383 384
> 381 379 383 384 382 379 383 384
> 386 385 389 390 387 385 389 390
> 388 385 389 390 392 391 395 396
> 393 391 395 396 394 391 395 396
> 398 397 401 402 399 397 401 402
> 400 397 401 402 404 403 407 408
> 405 403 407 408 406 403 407 408
> 410 409 413 414 411 409 413 414
> 412 409 413 414 416 415 419 420
> 417 415 419 420 418 415 419 420
> 422 421 425 426 423 421 425 426
> 424 421 425 426 428 427 431 432
> 429 427 431 432 430 427 431 432
> 434 433 437 438 435 433 437 438
> 436 433 437 438 440 439 443 444
> 441 439 443 444 442 439 443 444
> 446 445 449 450 447 445 449 450
> 448 445 449 450 452 451 455 456
> 453 451 455 456 454 451 455 456
> 458 457 461 462 459 457 461 462
> 460 457 461 462 464 463 467 468
> 465 463 467 468 466 463 467 468
> 470 469 473 474 471 469 473 474
> 472 469 473 474 476 475 479 480
> 477 475 479 480 478 475 479 480
> 482 481 485 486 483 481 485 486
> 484 481 485 486 488 487 491 492
> 489 487 491 492 490 487 491 492
> 494 493 497 498 495 493 497 498
> 496 493 497 498 500 499 503 504
> 501 499 503 504 502 499 503 504
> 506 505 509 510 507 505 509 510
> 508 505 509 510 512 511 515 516
> 513 511 515 516 514 511 515 516
> 518 517 521 522 519 517 521 522
> 520 517 521 522 524 523 527 528
> 525 523 527 528 526 523 527 528
> 530 529 533 534 531 529 533 534
> 532 529 533 534 536 535 539 540
> 537 535 539 540 538 535 539 540
> 542 541 545 546 543 541 545 546
> 544 541 545 546 548 547 551 552
> 549 547 551 552 550 547 551 552
> 554 553 557 558 555 553 557 558
> 556 553 557 558 560 559 563 564
> 561 559 563 564 562 559 563 564
> 566 565 569 570 567 565 569 570
> 568 565 569 570 572 571 575 576
> 573 571 575 576 574 571 575 576
> 578 577 581 582 579 577 581 582
> 580 577 581 582 584 583 587 588
> 585 583 587 588 586 583 587 588
> 590 589 593 594 591 589 593 594
> 592 589 593 594 596 595 599 600
> 597 595 599 600 598 595 599 600
> 602 601 605 606 603 601 605 606
> 604 601 605 606 608 607 611 612
> 609 607 611 612 610 607 611 612
> 614 613 617 618 615 613 617 618
> 616 613 617 618 620 619 623 624
> 621 619 623 624 622 619 623 624
> 626 625 629 630 627 625 629 630
> 628 625 629 630 632 631 635 636
> 633 631 635 636 634 631 635 636
> 638 637 641 642 639 637 641 642
> 640 637 641 642 644 643 647 648
> 645 643 647 648 646 643 647 648
> 650 649 653 654 651 649 653 654
> 652 649 653 654 656 655 659 660
> 657 655 659 660 658 655 659 660
> 662 661 665 666 663 661 665 666
> 664 661 665 666 668 667 671 672
> 669 667 671 672 670 667 671 672
> 674 673 677 678 675 673 677 678
> 676 673 677 678 680 679 683 684
> 681 679 683 684 682 679 683 684
> 686 685 689 690 687 685 689 690
> 688 685 689 690 692 691 695 696
> 693 691 695 696 694 691 695 696
> 698 697 701 702 699 697 701 702
> 700 697 701 702 704 703 707 708
> 705 703 707 708 706 703 707 708
> 710 709 713 714 711 709 713 714
> 712 709 713 714 716 715 719 720
> 717 715 719 720 718 715 719 720
> 722 721 725 726 723 721 725 726
> 724 721 725 726 728 727 731 732
> 729 727 731 732 730 727 731 732
> 734 733 737 738 735 733 737 738
> 736 733 737 738 740 739 743 744
> 741 739 743 744 742 739 743 744
> 746 745 749 750 747 745 749 750
> 748 745 749 750 752 751 755 756
> 753 751 755 756 754 751 755 756
> 758 757 761 762 759 757 761 762
> 760 757 761 762 764 763 767 768
> 765 763 767 768 766 763 767 768
> 770 769 773 774 771 769 773 774
> 772 769 773 774 776 775 779 780
> 777 775 779 780 778 775 779 780
> 782 781 785 786 783 781 785 786
> 784 781 785 786 788 787 791 792
> 789 787 791 792 790 787 791 792
> 794 793 797 798 795 793 797 798
> 796 793 797 798 800 799 803 804
> 801 799 803 804 802 799 803 804
> 806 805 809 810 807 805 809 810
> 808 805 809 810 812 811 815 816
> 813 811 815 816 814 811 815 816
> 818 817 821 822 819 817 821 822
> 820 817 821 822 824 823 827 828
> 825 823 827 828 826 823 827 828
> 830 829 833 834 831 829 833 834
> 832 829 833 834 836 835 839 840
> 837 835 839 840 838 835 839 840
> 842 841 845 846 843 841 845 846
> 844 841 845 846 848 847 851 852
> 849 847 851 852 850 847 851 852
> 854 853 857 858 855 853 857 858
> 856 853 857 858 860 859 863 864
> 861 859 863 864 862 859 863 864
> 866 865 869 870 867 865 869 870
> 868 865 869 870 872 871 875 876
> 873 871 875 876 874 871 875 876
> 878 877 881 882 879 877 881 882
> 880 877 881 882 884 883 887 888
> 885 883 887 888 886 883 887 888
> 890 889 893 894 891 889 893 894
> 892 889 893 894 896 895 899 900
> 897 895 899 900 898 895 899 900
> 902 901 905 906 903 901 905 906
> 904 901 905 906 908 907 911 912
> 909 907 911 912 910 907 911 912
> 914 913 917 918 915 913 917 918
> 916 913 917 918 920 919 923 924
> 921 919 923 924 922 919 923 924
> 926 925 929 930 927 925 929 930
> 928 925 929 930 932 931 935 936
> 933 931 935 936 934 931 935 936
> 938 937 941 942 939 937 941 942
> 940 937 941 942 944 943 947 948
> 945 943 947 948 946 943 947 948
> 950 949 953 954 951 949 953 954
> 952 949 953 954 956 955 959 960
> 957 955 959 960 958 955 959 960
> 962 961 965 966 963 961 965 966
> 964 961 965 966 968 967 971 972
> 969 967 971 972 970 967 971 972
> 974 973 977 978 975 973 977 978
> 976 973 977 978 980 979 983 984
> 981 979 983 984 982 979 983 984
> 986 985 989 990 987 985 989 990
> 988 985 989 990 992 991 995 996
> 993 991 995 996 994 991 995 996
> 998 997 1001 1002 999 997 1001 1002
> 1000 997 1001 1002 1004 1003 1007 1008
> 1005 1003 1007 1008 1006 1003 1007 1008
> 1010 1009 1013 1014 1011 1009 1013 1014
> 1012 1009 1013 1014 1016 1015 1019 1020
> 1017 1015 1019 1020 1018 1015 1019 1020
> 1022 1021 1025 1026 1023 1021 1025 1026
> 1024 1021 1025 1026 1028 1027 1031 1032
> 1029 1027 1031 1032 1030 1027 1031 1032
> 1034 1033 1037 1038 1035 1033 1037 1038
> 1036 1033 1037 1038 1040 1039 1043 1044
> 1041 1039 1043 1044 1042 1039 1043 1044
> 1046 1045 1049 1050 1047 1045 1049 1050
> 1048 1045 1049 1050 1052 1051 1055 1056
> 1053 1051 1055 1056 1054 1051 1055 1056
> 1058 1057 1061 1062 1059 1057 1061 1062
> 1060 1057 1061 1062 1064 1063 1067 1068
> 1065 1063 1067 1068 1066 1063 1067 1068
> 1070 1069 1073 1074 1071 1069 1073 1074
> 1072 1069 1073 1074 1076 1075 1079 1080
> 1077 1075 1079 1080 1078 1075 1079 1080
> 1082 1081 1085 1086 1083 1081 1085 1086
> 1084 1081 1085 1086 1088 1087 1091 1092
> 1089 1087 1091 1092 1090 1087 1091 1092
> 1094 1093 1097 1098 1095 1093 1097 1098
> 1096 1093 1097 1098 1100 1099 1103 1104
> 1101 1099 1103 1104 1102 1099 1103 1104
> 1106 1105 1109 1110 1107 1105 1109 1110
> 1108 1105 1109 1110 1112 1111 1115 1116
> 1113 1111 1115 1116 1114 1111 1115 1116
> 1118 1117 1121 1122 1119 1117 1121 1122
> 1120 1117 1121 1122 1124 1123 1127 1128
> 1125 1123 1127 1128 1126 1123 1127 1128
> 1130 1129 1133 1134 1131 1129 1133 1134
> 1132 1129 1133 1134 1136 1135 1139 1140
> 1137 1135 1139 1140 1138 1135 1139 1140
> 1142 1141 1145 1146 1143 1141 1145 1146
> 1144 1141 1145 1146 1148 1147 1151 1152
> 1149 1147 1151 1152 1150 1147 1151 1152
> 1154 1153 1157 1158 1155 1153 1157 1158
> 1156 1153 1157 1158 1160 1159 1163 1164
> 1161 1159 1163 1164 1162 1159 1163 1164
> 1166 1165 1169 1170 1167 1165 1169 1170
> 1168 1165 1169 1170 1172 1171 1175 1176
> 1173 1171 1175 1176 1174 1171 1175 1176
> 1178 1177 1181 1182 1179 1177 1181 1182
> 1180 1177 1181 1182 1184 1183 1187 1188
> 1185 1183 1187 1188 1186 1183 1187 1188
> 1190 1189 1193 1194 1191 1189 1193 1194
> 1192 1189 1193 1194 1196 1195 1199 1200
> 1197 1195 1199 1200 1198 1195 1199 1200
> 1202 1201 1205 1206 1203 1201 1205 1206
> 1204 1201 1205 1206 1208 1207 1211 1212
> 1209 1207 1211 1212 1210 1207 1211 1212
> 1214 1213 1217 1218 1215 1213 1217 1218
> 1216 1213 1217 1218 1220 1219 1223 1224
> 1221 1219 1223 1224 1222 1219 1223 1224
> 1226 1225 1229 1230 1227 1225 1229 1230
> 1228 1225 1229 1230 1232 1231 1235 1236
> 1233 1231 1235 1236 1234 1231 1235 1236
> 1238 1237 1241 1242 1239 1237 1241 1242
> 1240 1237 1241 1242 1244 1243 1247 1248
> 1245 1243 1247 1248 1246 1243 1247 1248
> 1250 1249 1253 1254 1251 1249 1253 1254
> 1252 1249 1253 1254 1256 1255 1259 1260
> 1257 1255 1259 1260 1258 1255 1259 1260
> 1262 1261 1265 1266 1263 1261 1265 1266
> 1264 1261 1265 1266 1268 1267 1271 1272
> 1269 1267 1271 1272 1270 1267 1271 1272
> 1274 1273 1277 1278 1275 1273 1277 1278
> 1276 1273 1277 1278 1280 1279 1283 1284
> 1281 1279 1283 1284 1282 1279 1283 1284
> 1286 1285 1289 1290 1287 1285 1289 1290
> 1288 1285 1289 1290
>
> 0 !NIMPHI: impropers
>
>
> 0 !NDON: donors
>
>
> 0 !NACC: acceptors
>
>
> 0 !NNB
>
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0 0 0 0 0 0
> 0 0 0
>
> 1 0 !NGRP
> 0 0 0
>
>
> ------------------------------------------------------------------------
>
> CRYST1 24.224 24.224 24.224 90.00 90.00 90.00 P 1 1
> ATOM 1 C MOH T 1 6.457 7.662 -5.816 1.00 0.00 T
> ATOM 2 HA MOH T 1 6.888 6.932 -6.534 1.00 0.00 T
> ATOM 3 HB MOH T 1 6.536 8.640 -6.337 1.00 0.00 T
> ATOM 4 HC MOH T 1 7.121 7.708 -4.927 1.00 0.00 T
> ATOM 5 O MOH T 1 5.057 7.417 -5.368 1.00 0.00 T
> ATOM 6 H MOH T 1 4.804 6.634 -5.863 1.00 0.00 T
> ATOM 7 C MOH T 2 -8.037 1.779 5.762 1.00 0.00 T
> ATOM 8 HA MOH T 2 -9.011 2.082 5.320 1.00 0.00 T
> ATOM 9 HB MOH T 2 -7.306 2.108 4.993 1.00 0.00 T
> ATOM 10 HC MOH T 2 -7.973 0.710 6.058 1.00 0.00 T
> ATOM 11 O MOH T 2 -7.783 2.470 7.002 1.00 0.00 T
> ATOM 12 H MOH T 2 -6.864 2.260 7.183 1.00 0.00 T
> ATOM 13 C MOH T 3 -1.479 8.495 -8.417 1.00 0.00 T
> ATOM 14 HA MOH T 3 -2.009 8.394 -9.388 1.00 0.00 T
> ATOM 15 HB MOH T 3 -1.915 9.269 -7.749 1.00 0.00 T
> ATOM 16 HC MOH T 3 -0.469 8.680 -8.840 1.00 0.00 T
> ATOM 17 O MOH T 3 -1.438 7.303 -7.617 1.00 0.00 T
> ATOM 18 H MOH T 3 -2.267 6.919 -7.914 1.00 0.00 T
> ATOM 19 C MOH T 4 -5.299 1.948 -4.157 1.00 0.00 T
> ATOM 20 HA MOH T 4 -4.564 2.716 -3.835 1.00 0.00 T
> ATOM 21 HB MOH T 4 -6.027 2.395 -4.867 1.00 0.00 T
> ATOM 22 HC MOH T 4 -5.916 1.692 -3.269 1.00 0.00 T
> ATOM 23 O MOH T 4 -4.713 0.824 -4.799 1.00 0.00 T
> ATOM 24 H MOH T 4 -4.002 1.203 -5.322 1.00 0.00 T
> ATOM 25 C MOH T 5 6.222 0.822 8.864 1.00 0.00 T
> ATOM 26 HA MOH T 5 6.713 1.457 9.632 1.00 0.00 T
> ATOM 27 HB MOH T 5 6.963 0.154 8.376 1.00 0.00 T
> ATOM 28 HC MOH T 5 5.842 1.536 8.102 1.00 0.00 T
> ATOM 29 O MOH T 5 5.226 -0.064 9.342 1.00 0.00 T
> ATOM 30 H MOH T 5 5.143 -0.655 8.590 1.00 0.00 T
> ATOM 31 C MOH T 6 -8.643 0.337 1.180 1.00 0.00 T
> ATOM 32 HA MOH T 6 -8.725 1.411 1.450 1.00 0.00 T
> ATOM 33 HB MOH T 6 -7.739 0.295 0.537 1.00 0.00 T
> ATOM 34 HC MOH T 6 -9.612 0.048 0.719 1.00 0.00 T
> ATOM 35 O MOH T 6 -8.415 -0.374 2.332 1.00 0.00 T
> ATOM 36 H MOH T 6 -9.179 -0.947 2.431 1.00 0.00 T
> ATOM 37 C MOH T 7 -9.419 -8.904 0.273 1.00 0.00 T
> ATOM 38 HA MOH T 7 -10.426 -9.066 -0.166 1.00 0.00 T
> ATOM 39 HB MOH T 7 -8.733 -8.713 -0.580 1.00 0.00 T
> ATOM 40 HC MOH T 7 -9.204 -9.884 0.752 1.00 0.00 T
> ATOM 41 O MOH T 7 -9.407 -7.877 1.203 1.00 0.00 T
> ATOM 42 H MOH T 7 -9.786 -7.195 0.644 1.00 0.00 T
> ATOM 43 C MOH T 8 9.088 2.913 -0.652 1.00 0.00 T
> ATOM 44 HA MOH T 8 10.141 3.190 -0.429 1.00 0.00 T
> ATOM 45 HB MOH T 8 8.590 2.779 0.331 1.00 0.00 T
> ATOM 46 HC MOH T 8 9.047 1.955 -1.214 1.00 0.00 T
> ATOM 47 O MOH T 8 8.359 3.889 -1.339 1.00 0.00 T
> ATOM 48 H MOH T 8 8.578 4.663 -0.816 1.00 0.00 T
> ATOM 49 C MOH T 9 -11.405 -6.809 3.627 1.00 0.00 T
> ATOM 50 HA MOH T 9 -10.748 -6.772 4.522 1.00 0.00 T
> ATOM 51 HB MOH T 9 -11.039 -7.686 3.050 1.00 0.00 T
> ATOM 52 HC MOH T 9 -11.211 -5.893 3.029 1.00 0.00 T
> ATOM 53 O MOH T 9 -12.764 -6.995 4.049 1.00 0.00 T
> ATOM 54 H MOH T 9 -13.016 -7.625 3.371 1.00 0.00 T
> ATOM 55 C MOH T 10 -4.308 -5.748 -11.854 1.00 0.00 T
> ATOM 56 HA MOH T 10 -4.631 -6.393 -11.009 1.00 0.00 T
> ATOM 57 HB MOH T 10 -5.044 -4.936 -12.032 1.00 0.00 T
> ATOM 58 HC MOH T 10 -4.122 -6.368 -12.757 1.00 0.00 T
> ATOM 59 O MOH T 10 -3.031 -5.198 -11.545 1.00 0.00 T
> ATOM 60 H MOH T 10 -3.340 -4.744 -10.758 1.00 0.00 T
> ATOM 61 C MOH T 11 0.325 3.996 9.251 1.00 0.00 T
> ATOM 62 HA MOH T 11 1.057 4.269 8.461 1.00 0.00 T
> ATOM 63 HB MOH T 11 0.629 3.986 10.319 1.00 0.00 T
> ATOM 64 HC MOH T 11 -0.314 3.094 9.139 1.00 0.00 T
> ATOM 65 O MOH T 11 -0.505 5.106 8.997 1.00 0.00 T
> ATOM 66 H MOH T 11 -0.107 5.882 9.397 1.00 0.00 T
> ATOM 67 C MOH T 12 6.804 10.649 3.025 1.00 0.00 T
> ATOM 68 HA MOH T 12 7.238 9.802 3.598 1.00 0.00 T
> ATOM 69 HB MOH T 12 5.895 11.040 3.529 1.00 0.00 T
> ATOM 70 HC MOH T 12 6.636 10.304 1.982 1.00 0.00 T
> ATOM 71 O MOH T 12 7.741 11.749 2.921 1.00 0.00 T
> ATOM 72 H MOH T 12 8.599 11.323 2.969 1.00 0.00 T
> ATOM 73 C MOH T 13 6.487 1.307 -4.159 1.00 0.00 T
> ATOM 74 HA MOH T 13 7.298 0.927 -3.501 1.00 0.00 T
> ATOM 75 HB MOH T 13 6.566 2.415 -4.143 1.00 0.00 T
> ATOM 76 HC MOH T 13 5.479 0.981 -3.827 1.00 0.00 T
> ATOM 77 O MOH T 13 6.885 0.830 -5.441 1.00 0.00 T
> ATOM 78 H MOH T 13 6.768 -0.110 -5.283 1.00 0.00 T
> ATOM 79 C MOH T 14 -4.981 -5.708 -6.523 1.00 0.00 T
> ATOM 80 HA MOH T 14 -5.606 -4.820 -6.758 1.00 0.00 T
> ATOM 81 HB MOH T 14 -5.461 -6.443 -7.204 1.00 0.00 T
> ATOM 82 HC MOH T 14 -4.913 -5.955 -5.442 1.00 0.00 T
> ATOM 83 O MOH T 14 -3.628 -5.573 -6.992 1.00 0.00 T
> ATOM 84 H MOH T 14 -3.802 -5.390 -7.919 1.00 0.00 T
> ATOM 85 C MOH T 15 5.662 2.859 2.409 1.00 0.00 T
> ATOM 86 HA MOH T 15 6.372 3.428 3.046 1.00 0.00 T
> ATOM 87 HB MOH T 15 6.035 1.832 2.206 1.00 0.00 T
> ATOM 88 HC MOH T 15 5.755 3.447 1.471 1.00 0.00 T
> ATOM 89 O MOH T 15 4.352 2.857 2.824 1.00 0.00 T
> ATOM 90 H MOH T 15 4.382 2.970 3.777 1.00 0.00 T
> ATOM 91 C MOH T 16 9.645 4.247 8.020 1.00 0.00 T
> ATOM 92 HA MOH T 16 10.187 5.021 7.435 1.00 0.00 T
> ATOM 93 HB MOH T 16 9.608 4.526 9.095 1.00 0.00 T
> ATOM 94 HC MOH T 16 10.145 3.256 8.073 1.00 0.00 T
> ATOM 95 O MOH T 16 8.292 3.923 7.542 1.00 0.00 T
> ATOM 96 H MOH T 16 7.769 4.551 8.046 1.00 0.00 T
> ATOM 97 C MOH T 17 8.337 -4.362 -9.324 1.00 0.00 T
> ATOM 98 HA MOH T 17 8.210 -5.434 -9.059 1.00 0.00 T
> ATOM 99 HB MOH T 17 7.771 -3.764 -8.578 1.00 0.00 T
> ATOM 100 HC MOH T 17 7.996 -4.289 -10.379 1.00 0.00 T
> ATOM 101 O MOH T 17 9.727 -3.902 -9.213 1.00 0.00 T
> ATOM 102 H MOH T 17 10.240 -4.698 -9.371 1.00 0.00 T
> ATOM 103 C MOH T 18 -7.458 -0.204 -7.218 1.00 0.00 T
> ATOM 104 HA MOH T 18 -7.009 0.798 -7.388 1.00 0.00 T
> ATOM 105 HB MOH T 18 -7.622 -0.213 -6.120 1.00 0.00 T
> ATOM 106 HC MOH T 18 -6.820 -1.080 -7.463 1.00 0.00 T
> ATOM 107 O MOH T 18 -8.700 -0.136 -7.866 1.00 0.00 T
> ATOM 108 H MOH T 18 -8.858 0.807 -7.945 1.00 0.00 T
> ATOM 109 C MOH T 19 8.994 -7.942 -8.123 1.00 0.00 T
> ATOM 110 HA MOH T 19 8.169 -7.579 -8.774 1.00 0.00 T
> ATOM 111 HB MOH T 19 9.960 -7.528 -8.483 1.00 0.00 T
> ATOM 112 HC MOH T 19 8.968 -9.047 -8.237 1.00 0.00 T
> ATOM 113 O MOH T 19 8.755 -7.580 -6.777 1.00 0.00 T
> ATOM 114 H MOH T 19 8.160 -6.847 -6.954 1.00 0.00 T
> ATOM 115 C MOH T 20 -3.687 8.199 -11.804 1.00 0.00 T
> ATOM 116 HA MOH T 20 -3.788 9.293 -11.970 1.00 0.00 T
> ATOM 117 HB MOH T 20 -4.182 7.942 -10.843 1.00 0.00 T
> ATOM 118 HC MOH T 20 -2.613 7.949 -11.670 1.00 0.00 T
> ATOM 119 O MOH T 20 -4.078 7.406 -12.854 1.00 0.00 T
> ATOM 120 H MOH T 20 -5.006 7.191 -12.738 1.00 0.00 T
> ATOM 121 C MOH T 21 -6.783 -11.167 7.532 1.00 0.00 T
> ATOM 122 HA MOH T 21 -7.666 -10.524 7.328 1.00 0.00 T
> ATOM 123 HB MOH T 21 -5.925 -10.611 7.967 1.00 0.00 T
> ATOM 124 HC MOH T 21 -6.382 -11.438 6.532 1.00 0.00 T
> ATOM 125 O MOH T 21 -7.142 -12.392 8.192 1.00 0.00 T
> ATOM 126 H MOH T 21 -6.399 -12.956 7.963 1.00 0.00 T
> ATOM 127 C MOH T 22 -8.885 -10.229 3.715 1.00 0.00 T
> ATOM 128 HA MOH T 22 -9.508 -10.462 2.826 1.00 0.00 T
> ATOM 129 HB MOH T 22 -8.186 -11.048 3.990 1.00 0.00 T
> ATOM 130 HC MOH T 22 -9.429 -10.132 4.679 1.00 0.00 T
> ATOM 131 O MOH T 22 -8.313 -9.012 3.527 1.00 0.00 T
> ATOM 132 H MOH T 22 -8.895 -8.669 2.845 1.00 0.00 T
> ATOM 133 C MOH T 23 5.239 -9.838 -9.320 1.00 0.00 T
> ATOM 134 HA MOH T 23 4.211 -10.250 -9.414 1.00 0.00 T
> ATOM 135 HB MOH T 23 5.952 -10.610 -8.959 1.00 0.00 T
> ATOM 136 HC MOH T 23 5.111 -9.139 -8.467 1.00 0.00 T
> ATOM 137 O MOH T 23 5.693 -9.212 -10.531 1.00 0.00 T
> ATOM 138 H MOH T 23 4.951 -8.607 -10.595 1.00 0.00 T
> ATOM 139 C MOH T 24 -2.692 -11.422 6.288 1.00 0.00 T
> ATOM 140 HA MOH T 24 -3.746 -11.133 6.086 1.00 0.00 T
> ATOM 141 HB MOH T 24 -2.536 -12.461 5.929 1.00 0.00 T
> ATOM 142 HC MOH T 24 -2.435 -11.184 7.342 1.00 0.00 T
> ATOM 143 O MOH T 24 -1.815 -10.673 5.513 1.00 0.00 T
> ATOM 144 H MOH T 24 -0.979 -11.023 5.828 1.00 0.00 T
> ATOM 145 C MOH T 25 -2.653 8.299 1.218 1.00 0.00 T
> ATOM 146 HA MOH T 25 -1.837 9.005 0.953 1.00 0.00 T
> ATOM 147 HB MOH T 25 -2.212 7.284 1.124 1.00 0.00 T
> ATOM 148 HC MOH T 25 -3.552 8.497 0.595 1.00 0.00 T
> ATOM 149 O MOH T 25 -2.911 8.359 2.661 1.00 0.00 T
> ATOM 150 H MOH T 25 -2.088 8.673 3.041 1.00 0.00 T
> ATOM 151 C MOH T 26 -2.367 -4.815 0.592 1.00 0.00 T
> ATOM 152 HA MOH T 26 -1.735 -5.537 1.151 1.00 0.00 T
> ATOM 153 HB MOH T 26 -2.204 -3.763 0.912 1.00 0.00 T
> ATOM 154 HC MOH T 26 -3.442 -5.089 0.642 1.00 0.00 T
> ATOM 155 O MOH T 26 -2.003 -5.058 -0.775 1.00 0.00 T
> ATOM 156 H MOH T 26 -1.942 -6.016 -0.800 1.00 0.00 T
> ATOM 157 C MOH T 27 5.890 6.047 5.144 1.00 0.00 T
> ATOM 158 HA MOH T 27 6.241 5.995 6.197 1.00 0.00 T
> ATOM 159 HB MOH T 27 4.908 5.542 5.019 1.00 0.00 T
> ATOM 160 HC MOH T 27 6.662 5.509 4.554 1.00 0.00 T
> ATOM 161 O MOH T 27 5.788 7.452 4.756 1.00 0.00 T
> ATOM 162 H MOH T 27 5.999 7.407 3.821 1.00 0.00 T
> ATOM 163 C MOH T 28 2.442 0.925 11.385 1.00 0.00 T
> ATOM 164 HA MOH T 28 1.949 -0.064 11.266 1.00 0.00 T
> ATOM 165 HB MOH T 28 3.478 0.875 11.782 1.00 0.00 T
> ATOM 166 HC MOH T 28 1.836 1.446 12.157 1.00 0.00 T
> ATOM 167 O MOH T 28 2.531 1.505 10.076 1.00 0.00 T
> ATOM 168 H MOH T 28 3.155 0.883 9.695 1.00 0.00 T
> ATOM 169 C MOH T 29 0.121 10.416 4.528 1.00 0.00 T
> ATOM 170 HA MOH T 29 -0.188 10.302 5.589 1.00 0.00 T
> ATOM 171 HB MOH T 29 1.207 10.293 4.329 1.00 0.00 T
> ATOM 172 HC MOH T 29 0.035 11.494 4.273 1.00 0.00 T
> ATOM 173 O MOH T 29 -0.657 9.454 3.776 1.00 0.00 T
> ATOM 174 H MOH T 29 -0.071 8.739 3.518 1.00 0.00 T
> ATOM 175 C MOH T 30 -7.188 10.920 0.950 1.00 0.00 T
> ATOM 176 HA MOH T 30 -6.274 11.486 0.670 1.00 0.00 T
> ATOM 177 HB MOH T 30 -7.241 9.839 0.695 1.00 0.00 T
> ATOM 178 HC MOH T 30 -8.090 11.397 0.511 1.00 0.00 T
> ATOM 179 O MOH T 30 -7.408 11.091 2.319 1.00 0.00 T
> ATOM 180 H MOH T 30 -6.713 10.519 2.654 1.00 0.00 T
> ATOM 181 C MOH T 31 10.634 -8.106 -3.891 1.00 0.00 T
> ATOM 182 HA MOH T 31 10.689 -9.117 -4.348 1.00 0.00 T
> ATOM 183 HB MOH T 31 11.388 -7.805 -3.133 1.00 0.00 T
> ATOM 184 HC MOH T 31 9.625 -7.999 -3.440 1.00 0.00 T
> ATOM 185 O MOH T 31 10.713 -7.139 -4.954 1.00 0.00 T
> ATOM 186 H MOH T 31 9.911 -7.344 -5.439 1.00 0.00 T
> ATOM 187 C MOH T 32 -11.467 1.211 5.528 1.00 0.00 T
> ATOM 188 HA MOH T 32 -11.033 2.092 5.010 1.00 0.00 T
> ATOM 189 HB MOH T 32 -10.646 0.477 5.676 1.00 0.00 T
> ATOM 190 HC MOH T 32 -12.165 0.691 4.838 1.00 0.00 T
> ATOM 191 O MOH T 32 -12.021 1.559 6.824 1.00 0.00 T
> ATOM 192 H MOH T 32 -11.310 1.952 7.335 1.00 0.00 T
> ATOM 193 C MOH T 33 -11.636 4.661 -2.104 1.00 0.00 T
> ATOM 194 HA MOH T 33 -11.657 4.401 -3.184 1.00 0.00 T
> ATOM 195 HB MOH T 33 -12.592 4.297 -1.670 1.00 0.00 T
> ATOM 196 HC MOH T 33 -11.716 5.759 -1.956 1.00 0.00 T
> ATOM 197 O MOH T 33 -10.492 4.031 -1.644 1.00 0.00 T
> ATOM 198 H MOH T 33 -10.421 3.399 -2.363 1.00 0.00 T
> ATOM 199 C MOH T 34 -11.394 8.651 -2.749 1.00 0.00 T
> ATOM 200 HA MOH T 34 -10.287 8.626 -2.660 1.00 0.00 T
> ATOM 201 HB MOH T 34 -11.728 9.700 -2.595 1.00 0.00 T
> ATOM 202 HC MOH T 34 -11.791 8.083 -1.881 1.00 0.00 T
> ATOM 203 O MOH T 34 -11.905 8.078 -3.909 1.00 0.00 T
> ATOM 204 H MOH T 34 -12.825 8.244 -3.689 1.00 0.00 T
> ATOM 205 C MOH T 35 -1.575 -8.640 -1.579 1.00 0.00 T
> ATOM 206 HA MOH T 35 -1.387 -9.647 -1.150 1.00 0.00 T
> ATOM 207 HB MOH T 35 -2.610 -8.596 -1.980 1.00 0.00 T
> ATOM 208 HC MOH T 35 -0.753 -8.485 -2.311 1.00 0.00 T
> ATOM 209 O MOH T 35 -1.461 -7.741 -0.472 1.00 0.00 T
> ATOM 210 H MOH T 35 -0.765 -8.206 -0.002 1.00 0.00 T
> ATOM 211 C MOH T 36 10.835 9.086 7.341 1.00 0.00 T
> ATOM 212 HA MOH T 36 11.628 8.667 6.686 1.00 0.00 T
> ATOM 213 HB MOH T 36 9.859 8.843 6.869 1.00 0.00 T
> ATOM 214 HC MOH T 36 11.040 10.175 7.419 1.00 0.00 T
> ATOM 215 O MOH T 36 10.825 8.552 8.634 1.00 0.00 T
> ATOM 216 H MOH T 36 10.039 8.905 9.057 1.00 0.00 T
> ATOM 217 C MOH T 37 5.110 -7.377 3.191 1.00 0.00 T
> ATOM 218 HA MOH T 37 5.105 -6.915 2.181 1.00 0.00 T
> ATOM 219 HB MOH T 37 5.641 -8.353 3.166 1.00 0.00 T
> ATOM 220 HC MOH T 37 4.059 -7.422 3.550 1.00 0.00 T
> ATOM 221 O MOH T 37 5.788 -6.627 4.122 1.00 0.00 T
> ATOM 222 H MOH T 37 5.035 -6.469 4.697 1.00 0.00 T
> ATOM 223 C MOH T 38 11.006 -2.967 -5.653 1.00 0.00 T
> ATOM 224 HA MOH T 38 10.188 -3.301 -6.326 1.00 0.00 T
> ATOM 225 HB MOH T 38 11.936 -3.515 -5.916 1.00 0.00 T
> ATOM 226 HC MOH T 38 10.695 -3.133 -4.600 1.00 0.00 T
> ATOM 227 O MOH T 38 11.089 -1.603 -5.845 1.00 0.00 T
> ATOM 228 H MOH T 38 10.866 -1.471 -6.769 1.00 0.00 T
> ATOM 229 C MOH T 39 -2.264 2.734 -7.154 1.00 0.00 T
> ATOM 230 HA MOH T 39 -2.786 2.323 -8.044 1.00 0.00 T
> ATOM 231 HB MOH T 39 -2.699 3.745 -7.005 1.00 0.00 T
> ATOM 232 HC MOH T 39 -1.169 2.721 -7.342 1.00 0.00 T
> ATOM 233 O MOH T 39 -2.558 1.915 -6.019 1.00 0.00 T
> ATOM 234 H MOH T 39 -1.940 1.182 -5.988 1.00 0.00 T
> ATOM 235 C MOH T 40 -10.688 -7.030 -6.969 1.00 0.00 T
> ATOM 236 HA MOH T 40 -11.227 -7.563 -7.782 1.00 0.00 T
> ATOM 237 HB MOH T 40 -11.025 -5.975 -7.049 1.00 0.00 T
> ATOM 238 HC MOH T 40 -9.609 -7.108 -7.224 1.00 0.00 T
> ATOM 239 O MOH T 40 -10.890 -7.686 -5.779 1.00 0.00 T
> ATOM 240 H MOH T 40 -11.673 -7.269 -5.413 1.00 0.00 T
> ATOM 241 C MOH T 41 -7.830 4.004 3.062 1.00 0.00 T
> ATOM 242 HA MOH T 41 -8.748 4.124 3.677 1.00 0.00 T
> ATOM 243 HB MOH T 41 -7.959 3.035 2.534 1.00 0.00 T
> ATOM 244 HC MOH T 41 -6.888 4.021 3.650 1.00 0.00 T
> ATOM 245 O MOH T 41 -7.893 5.016 2.074 1.00 0.00 T
> ATOM 246 H MOH T 41 -8.113 4.532 1.275 1.00 0.00 T
> ATOM 247 C MOH T 42 -9.591 4.057 9.166 1.00 0.00 T
> ATOM 248 HA MOH T 42 -8.715 4.659 8.843 1.00 0.00 T
> ATOM 249 HB MOH T 42 -10.478 4.671 9.433 1.00 0.00 T
> ATOM 250 HC MOH T 42 -9.192 3.580 10.086 1.00 0.00 T
> ATOM 251 O MOH T 42 -9.942 3.027 8.254 1.00 0.00 T
> ATOM 252 H MOH T 42 -9.181 2.889 7.685 1.00 0.00 T
> ATOM 253 C MOH T 43 2.100 -2.952 2.232 1.00 0.00 T
> ATOM 254 HA MOH T 43 1.868 -3.213 3.287 1.00 0.00 T
> ATOM 255 HB MOH T 43 2.692 -2.013 2.275 1.00 0.00 T
> ATOM 256 HC MOH T 43 1.097 -2.706 1.823 1.00 0.00 T
> ATOM 257 O MOH T 43 2.679 -4.010 1.425 1.00 0.00 T
> ATOM 258 H MOH T 43 2.257 -4.771 1.830 1.00 0.00 T
> ATOM 259 C MOH T 44 3.413 2.699 6.489 1.00 0.00 T
> ATOM 260 HA MOH T 44 3.692 1.630 6.600 1.00 0.00 T
> ATOM 261 HB MOH T 44 3.743 3.188 7.430 1.00 0.00 T
> ATOM 262 HC MOH T 44 2.321 2.716 6.281 1.00 0.00 T
> ATOM 263 O MOH T 44 4.233 3.034 5.383 1.00 0.00 T
> ATOM 264 H MOH T 44 5.150 2.904 5.635 1.00 0.00 T
> ATOM 265 C MOH T 45 -3.590 -4.381 4.762 1.00 0.00 T
> ATOM 266 HA MOH T 45 -4.572 -4.900 4.784 1.00 0.00 T
> ATOM 267 HB MOH T 45 -3.638 -3.475 5.403 1.00 0.00 T
> ATOM 268 HC MOH T 45 -3.355 -4.079 3.718 1.00 0.00 T
> ATOM 269 O MOH T 45 -2.592 -5.254 5.208 1.00 0.00 T
> ATOM 270 H MOH T 45 -3.011 -5.706 5.944 1.00 0.00 T
> ATOM 271 C MOH T 46 8.635 11.880 -8.252 1.00 0.00 T
> ATOM 272 HA MOH T 46 8.397 12.874 -8.685 1.00 0.00 T
> ATOM 273 HB MOH T 46 9.692 11.680 -7.972 1.00 0.00 T
> ATOM 274 HC MOH T 46 8.174 11.138 -8.938 1.00 0.00 T
> ATOM 275 O MOH T 46 7.829 11.793 -7.038 1.00 0.00 T
> ATOM 276 H MOH T 46 8.248 12.558 -6.637 1.00 0.00 T
> ATOM 277 C MOH T 47 0.799 -6.322 3.405 1.00 0.00 T
> ATOM 278 HA MOH T 47 1.445 -5.792 4.136 1.00 0.00 T
> ATOM 279 HB MOH T 47 -0.100 -5.708 3.184 1.00 0.00 T
> ATOM 280 HC MOH T 47 0.494 -7.338 3.736 1.00 0.00 T
> ATOM 281 O MOH T 47 1.654 -6.424 2.220 1.00 0.00 T
> ATOM 282 H MOH T 47 1.202 -7.134 1.758 1.00 0.00 T
> ATOM 283 C MOH T 48 -10.859 -3.169 1.627 1.00 0.00 T
> ATOM 284 HA MOH T 48 -10.613 -2.892 0.580 1.00 0.00 T
> ATOM 285 HB MOH T 48 -10.368 -4.135 1.872 1.00 0.00 T
> ATOM 286 HC MOH T 48 -11.963 -3.253 1.715 1.00 0.00 T
> ATOM 287 O MOH T 48 -10.494 -2.187 2.535 1.00 0.00 T
> ATOM 288 H MOH T 48 -11.339 -2.016 2.956 1.00 0.00 T
> ATOM 289 C MOH T 49 -4.441 4.853 -9.000 1.00 0.00 T
> ATOM 290 HA MOH T 49 -3.616 4.119 -9.127 1.00 0.00 T
> ATOM 291 HB MOH T 49 -5.142 4.400 -8.267 1.00 0.00 T
> ATOM 292 HC MOH T 49 -4.855 5.029 -10.015 1.00 0.00 T
> ATOM 293 O MOH T 49 -3.807 6.028 -8.477 1.00 0.00 T
> ATOM 294 H MOH T 49 -4.482 6.711 -8.492 1.00 0.00 T
> ATOM 295 C MOH T 50 6.216 10.137 6.475 1.00 0.00 T
> ATOM 296 HA MOH T 50 7.136 9.920 5.892 1.00 0.00 T
> ATOM 297 HB MOH T 50 6.174 11.243 6.572 1.00 0.00 T
> ATOM 298 HC MOH T 50 6.443 9.611 7.426 1.00 0.00 T
> ATOM 299 O MOH T 50 4.989 9.665 5.836 1.00 0.00 T
> ATOM 300 H MOH T 50 5.293 8.844 5.442 1.00 0.00 T
> ATOM 301 C MOH T 51 8.095 -9.311 4.174 1.00 0.00 T
> ATOM 302 HA MOH T 51 7.420 -8.469 4.440 1.00 0.00 T
> ATOM 303 HB MOH T 51 9.112 -9.088 4.561 1.00 0.00 T
> ATOM 304 HC MOH T 51 8.094 -9.349 3.064 1.00 0.00 T
> ATOM 305 O MOH T 51 7.659 -10.497 4.805 1.00 0.00 T
> ATOM 306 H MOH T 51 7.878 -11.148 4.135 1.00 0.00 T
> ATOM 307 C MOH T 52 -3.458 -11.621 -10.388 1.00 0.00 T
> ATOM 308 HA MOH T 52 -3.354 -11.905 -11.457 1.00 0.00 T
> ATOM 309 HB MOH T 52 -4.368 -11.934 -9.833 1.00 0.00 T
> ATOM 310 HC MOH T 52 -3.446 -10.513 -10.306 1.00 0.00 T
> ATOM 311 O MOH T 52 -2.309 -12.209 -9.741 1.00 0.00 T
> ATOM 312 H MOH T 52 -1.695 -11.964 -10.437 1.00 0.00 T
> ATOM 313 C MOH T 53 8.336 -11.279 -0.430 1.00 0.00 T
> ATOM 314 HA MOH T 53 7.796 -11.752 -1.278 1.00 0.00 T
> ATOM 315 HB MOH T 53 9.345 -10.858 -0.627 1.00 0.00 T
> ATOM 316 HC MOH T 53 8.508 -11.993 0.404 1.00 0.00 T
> ATOM 317 O MOH T 53 7.658 -10.170 0.150 1.00 0.00 T
> ATOM 318 H MOH T 53 6.742 -10.448 0.230 1.00 0.00 T
> ATOM 319 C MOH T 54 -5.986 7.945 3.033 1.00 0.00 T
> ATOM 320 HA MOH T 54 -7.078 7.901 3.233 1.00 0.00 T
> ATOM 321 HB MOH T 54 -5.782 7.700 1.968 1.00 0.00 T
> ATOM 322 HC MOH T 54 -5.490 7.183 3.671 1.00 0.00 T
> ATOM 323 O MOH T 54 -5.410 9.217 3.291 1.00 0.00 T
> ATOM 324 H MOH T 54 -4.502 9.047 3.030 1.00 0.00 T
> ATOM 325 C MOH T 55 2.607 7.258 -9.425 1.00 0.00 T
> ATOM 326 HA MOH T 55 1.653 7.574 -8.951 1.00 0.00 T
> ATOM 327 HB MOH T 55 3.193 6.795 -8.601 1.00 0.00 T
> ATOM 328 HC MOH T 55 3.188 8.170 -9.678 1.00 0.00 T
> ATOM 329 O MOH T 55 2.540 6.257 -10.420 1.00 0.00 T
> ATOM 330 H MOH T 55 1.889 5.615 -10.125 1.00 0.00 T
> ATOM 331 C MOH T 56 7.417 -10.033 -4.605 1.00 0.00 T
> ATOM 332 HA MOH T 56 7.440 -10.757 -3.764 1.00 0.00 T
> ATOM 333 HB MOH T 56 7.276 -9.006 -4.205 1.00 0.00 T
> ATOM 334 HC MOH T 56 6.454 -10.204 -5.133 1.00 0.00 T
> ATOM 335 O MOH T 56 8.647 -10.198 -5.376 1.00 0.00 T
> ATOM 336 H MOH T 56 8.762 -9.337 -5.786 1.00 0.00 T
> ATOM 337 C MOH T 57 7.320 9.524 -1.267 1.00 0.00 T
> ATOM 338 HA MOH T 57 6.389 9.468 -0.664 1.00 0.00 T
> ATOM 339 HB MOH T 57 8.133 9.608 -0.515 1.00 0.00 T
> ATOM 340 HC MOH T 57 7.328 10.472 -1.846 1.00 0.00 T
> ATOM 341 O MOH T 57 7.565 8.452 -2.160 1.00 0.00 T
> ATOM 342 H MOH T 57 6.635 8.254 -2.294 1.00 0.00 T
> ATOM 343 C MOH T 58 3.333 -1.692 6.847 1.00 0.00 T
> ATOM 344 HA MOH T 58 2.993 -1.046 6.009 1.00 0.00 T
> ATOM 345 HB MOH T 58 3.038 -2.750 6.684 1.00 0.00 T
> ATOM 346 HC MOH T 58 2.854 -1.217 7.729 1.00 0.00 T
> ATOM 347 O MOH T 58 4.716 -1.487 7.062 1.00 0.00 T
> ATOM 348 H MOH T 58 5.139 -1.518 6.200 1.00 0.00 T
> ATOM 349 C MOH T 59 -6.220 -4.307 7.734 1.00 0.00 T
> ATOM 350 HA MOH T 59 -5.792 -3.817 6.834 1.00 0.00 T
> ATOM 351 HB MOH T 59 -6.887 -5.173 7.534 1.00 0.00 T
> ATOM 352 HC MOH T 59 -6.878 -3.678 8.371 1.00 0.00 T
> ATOM 353 O MOH T 59 -5.203 -4.606 8.617 1.00 0.00 T
> ATOM 354 H MOH T 59 -4.718 -5.386 8.338 1.00 0.00 T
> ATOM 355 C MOH T 60 10.201 6.662 0.303 1.00 0.00 T
> ATOM 356 HA MOH T 60 10.927 6.569 1.140 1.00 0.00 T
> ATOM 357 HB MOH T 60 10.596 6.379 -0.696 1.00 0.00 T
> ATOM 358 HC MOH T 60 9.718 7.659 0.379 1.00 0.00 T
> ATOM 359 O MOH T 60 9.287 5.579 0.707 1.00 0.00 T
> ATOM 360 H MOH T 60 9.662 5.511 1.589 1.00 0.00 T
> ATOM 361 C MOH T 61 -2.290 -5.994 -3.873 1.00 0.00 T
> ATOM 362 HA MOH T 61 -1.441 -6.051 -3.159 1.00 0.00 T
> ATOM 363 HB MOH T 61 -2.858 -5.067 -3.641 1.00 0.00 T
> ATOM 364 HC MOH T 61 -2.978 -6.859 -3.987 1.00 0.00 T
> ATOM 365 O MOH T 61 -1.675 -5.756 -5.103 1.00 0.00 T
> ATOM 366 H MOH T 61 -2.394 -5.602 -5.721 1.00 0.00 T
> ATOM 367 C MOH T 62 -1.878 0.793 -3.125 1.00 0.00 T
> ATOM 368 HA MOH T 62 -2.858 1.306 -3.233 1.00 0.00 T
> ATOM 369 HB MOH T 62 -1.079 1.526 -3.367 1.00 0.00 T
> ATOM 370 HC MOH T 62 -1.912 -0.105 -3.778 1.00 0.00 T
> ATOM 371 O MOH T 62 -1.863 0.482 -1.745 1.00 0.00 T
> ATOM 372 H MOH T 62 -2.708 0.827 -1.448 1.00 0.00 T
> ATOM 373 C MOH T 63 -0.265 11.487 -7.589 1.00 0.00 T
> ATOM 374 HA MOH T 63 -0.018 11.426 -8.671 1.00 0.00 T
> ATOM 375 HB MOH T 63 0.538 11.824 -6.899 1.00 0.00 T
> ATOM 376 HC MOH T 63 -0.517 10.479 -7.196 1.00 0.00 T
> ATOM 377 O MOH T 63 -1.409 12.316 -7.307 1.00 0.00 T
> ATOM 378 H MOH T 63 -1.915 12.245 -8.119 1.00 0.00 T
> ATOM 379 C MOH T 64 -6.540 -9.753 -3.043 1.00 0.00 T
> ATOM 380 HA MOH T 64 -7.067 -9.103 -3.774 1.00 0.00 T
> ATOM 381 HB MOH T 64 -6.533 -9.391 -1.993 1.00 0.00 T
> ATOM 382 HC MOH T 64 -5.527 -9.754 -3.500 1.00 0.00 T
> ATOM 383 O MOH T 64 -7.148 -11.087 -2.913 1.00 0.00 T
> ATOM 384 H MOH T 64 -7.347 -11.349 -3.815 1.00 0.00 T
> ATOM 385 C MOH T 65 5.713 -0.549 -8.458 1.00 0.00 T
> ATOM 386 HA MOH T 65 5.732 -1.634 -8.219 1.00 0.00 T
> ATOM 387 HB MOH T 65 6.718 -0.321 -8.873 1.00 0.00 T
> ATOM 388 HC MOH T 65 5.625 0.068 -7.539 1.00 0.00 T
> ATOM 389 O MOH T 65 4.741 -0.253 -9.379 1.00 0.00 T
> ATOM 390 H MOH T 65 5.241 -0.108 -10.186 1.00 0.00 T
> ATOM 391 C MOH T 66 -11.710 -11.379 -6.260 1.00 0.00 T
> ATOM 392 HA MOH T 66 -12.409 -11.302 -7.121 1.00 0.00 T
> ATOM 393 HB MOH T 66 -11.421 -12.447 -6.160 1.00 0.00 T
> ATOM 394 HC MOH T 66 -12.173 -11.122 -5.284 1.00 0.00 T
> ATOM 395 O MOH T 66 -10.650 -10.536 -6.444 1.00 0.00 T
> ATOM 396 H MOH T 66 -10.922 -9.629 -6.282 1.00 0.00 T
> ATOM 397 C MOH T 67 -0.144 -2.388 -2.231 1.00 0.00 T
> ATOM 398 HA MOH T 67 0.195 -3.170 -2.944 1.00 0.00 T
> ATOM 399 HB MOH T 67 -1.161 -2.088 -2.562 1.00 0.00 T
> ATOM 400 HC MOH T 67 0.478 -1.485 -2.410 1.00 0.00 T
> ATOM 401 O MOH T 67 -0.139 -2.741 -0.862 1.00 0.00 T
> ATOM 402 H MOH T 67 -0.787 -3.447 -0.922 1.00 0.00 T
> ATOM 403 C MOH T 68 0.911 -11.436 -2.978 1.00 0.00 T
> ATOM 404 HA MOH T 68 1.616 -10.632 -2.676 1.00 0.00 T
> ATOM 405 HB MOH T 68 1.228 -11.950 -3.910 1.00 0.00 T
> ATOM 406 HC MOH T 68 -0.145 -11.094 -3.022 1.00 0.00 T
> ATOM 407 O MOH T 68 0.967 -12.398 -1.903 1.00 0.00 T
> ATOM 408 H MOH T 68 0.162 -12.234 -1.406 1.00 0.00 T
> ATOM 409 C MOH T 69 2.897 11.697 -10.428 1.00 0.00 T
> ATOM 410 HA MOH T 69 3.836 11.229 -10.794 1.00 0.00 T
> ATOM 411 HB MOH T 69 2.846 12.797 -10.579 1.00 0.00 T
> ATOM 412 HC MOH T 69 2.647 11.612 -9.349 1.00 0.00 T
> ATOM 413 O MOH T 69 1.884 11.029 -11.169 1.00 0.00 T
> ATOM 414 H MOH T 69 2.349 10.682 -11.934 1.00 0.00 T
> ATOM 415 C MOH T 70 10.682 -2.060 4.822 1.00 0.00 T
> ATOM 416 HA MOH T 70 10.828 -3.085 5.226 1.00 0.00 T
> ATOM 417 HB MOH T 70 11.157 -1.514 5.665 1.00 0.00 T
> ATOM 418 HC MOH T 70 9.635 -1.709 4.702 1.00 0.00 T
> ATOM 419 O MOH T 70 11.310 -1.732 3.612 1.00 0.00 T
> ATOM 420 H MOH T 70 10.583 -1.641 2.992 1.00 0.00 T
> ATOM 421 C MOH T 71 -9.819 -0.344 9.541 1.00 0.00 T
> ATOM 422 HA MOH T 71 -9.548 0.664 9.922 1.00 0.00 T
> ATOM 423 HB MOH T 71 -8.879 -0.927 9.440 1.00 0.00 T
> ATOM 424 HC MOH T 71 -10.319 -0.144 8.570 1.00 0.00 T
> ATOM 425 O MOH T 71 -10.592 -0.932 10.556 1.00 0.00 T
> ATOM 426 H MOH T 71 -10.165 -1.790 10.595 1.00 0.00 T
> ATOM 427 C MOH T 72 -11.003 -4.346 7.452 1.00 0.00 T
> ATOM 428 HA MOH T 72 -11.588 -3.460 7.781 1.00 0.00 T
> ATOM 429 HB MOH T 72 -10.215 -4.065 6.721 1.00 0.00 T
> ATOM 430 HC MOH T 72 -11.544 -5.148 6.906 1.00 0.00 T
> ATOM 431 O MOH T 72 -10.194 -4.788 8.574 1.00 0.00 T
> ATOM 432 H MOH T 72 -9.813 -5.618 8.279 1.00 0.00 T
> ATOM 433 C MOH T 73 -3.645 -1.910 10.292 1.00 0.00 T
> ATOM 434 HA MOH T 73 -2.808 -2.541 10.663 1.00 0.00 T
> ATOM 435 HB MOH T 73 -3.445 -1.772 9.208 1.00 0.00 T
> ATOM 436 HC MOH T 73 -3.531 -0.895 10.729 1.00 0.00 T
> ATOM 437 O MOH T 73 -4.918 -2.423 10.620 1.00 0.00 T
> ATOM 438 H MOH T 73 -4.937 -3.225 10.091 1.00 0.00 T
> ATOM 439 C MOH T 74 -1.222 5.786 5.369 1.00 0.00 T
> ATOM 440 HA MOH T 74 -1.725 5.648 4.388 1.00 0.00 T
> ATOM 441 HB MOH T 74 -0.976 6.850 5.573 1.00 0.00 T
> ATOM 442 HC MOH T 74 -0.266 5.220 5.356 1.00 0.00 T
> ATOM 443 O MOH T 74 -2.000 5.167 6.428 1.00 0.00 T
> ATOM 444 H MOH T 74 -1.346 5.101 7.127 1.00 0.00 T
> ATOM 445 C MOH T 75 10.220 -0.665 -9.628 1.00 0.00 T
> ATOM 446 HA MOH T 75 10.607 -1.162 -10.543 1.00 0.00 T
> ATOM 447 HB MOH T 75 9.118 -0.575 -9.737 1.00 0.00 T
> ATOM 448 HC MOH T 75 10.595 0.372 -9.496 1.00 0.00 T
> ATOM 449 O MOH T 75 10.489 -1.487 -8.431 1.00 0.00 T
> ATOM 450 H MOH T 75 10.256 -2.407 -8.575 1.00 0.00 T
> ATOM 451 C MOH T 76 -7.470 7.127 -11.395 1.00 0.00 T
> ATOM 452 HA MOH T 76 -7.032 8.009 -10.880 1.00 0.00 T
> ATOM 453 HB MOH T 76 -8.410 7.544 -11.816 1.00 0.00 T
> ATOM 454 HC MOH T 76 -7.527 6.235 -10.736 1.00 0.00 T
> ATOM 455 O MOH T 76 -6.757 6.941 -12.593 1.00 0.00 T
> ATOM 456 H MOH T 76 -7.293 7.192 -13.348 1.00 0.00 T
> ATOM 457 C MOH T 77 -3.911 2.977 8.685 1.00 0.00 T
> ATOM 458 HA MOH T 77 -3.129 2.414 8.131 1.00 0.00 T
> ATOM 459 HB MOH T 77 -3.663 4.051 8.549 1.00 0.00 T
> ATOM 460 HC MOH T 77 -3.804 2.922 9.789 1.00 0.00 T
> ATOM 461 O MOH T 77 -5.122 2.706 8.023 1.00 0.00 T
> ATOM 462 H MOH T 77 -5.048 3.425 7.391 1.00 0.00 T
> ATOM 463 C MOH T 78 -9.702 7.519 1.870 1.00 0.00 T
> ATOM 464 HA MOH T 78 -8.748 8.059 2.055 1.00 0.00 T
> ATOM 465 HB MOH T 78 -9.649 6.811 1.015 1.00 0.00 T
> ATOM 466 HC MOH T 78 -10.621 8.131 1.752 1.00 0.00 T
> ATOM 467 O MOH T 78 -9.832 6.675 2.944 1.00 0.00 T
> ATOM 468 H MOH T 78 -9.067 6.128 2.751 1.00 0.00 T
> ATOM 469 C MOH T 79 9.618 9.417 -4.658 1.00 0.00 T
> ATOM 470 HA MOH T 79 9.419 8.604 -5.388 1.00 0.00 T
> ATOM 471 HB MOH T 79 8.698 10.028 -4.533 1.00 0.00 T
> ATOM 472 HC MOH T 79 10.546 9.932 -4.987 1.00 0.00 T
> ATOM 473 O MOH T 79 9.853 8.886 -3.381 1.00 0.00 T
> ATOM 474 H MOH T 79 8.961 8.704 -3.077 1.00 0.00 T
> ATOM 475 C MOH T 80 -6.626 -0.870 -11.463 1.00 0.00 T
> ATOM 476 HA MOH T 80 -6.339 -0.387 -10.505 1.00 0.00 T
> ATOM 477 HB MOH T 80 -7.733 -0.778 -11.475 1.00 0.00 T
> ATOM 478 HC MOH T 80 -6.264 -1.909 -11.612 1.00 0.00 T
> ATOM 479 O MOH T 80 -6.057 -0.068 -12.481 1.00 0.00 T
> ATOM 480 H MOH T 80 -5.633 -0.796 -12.941 1.00 0.00 T
> ATOM 481 C MOH T 81 -7.507 -11.297 -6.553 1.00 0.00 T
> ATOM 482 HA MOH T 81 -7.128 -10.267 -6.726 1.00 0.00 T
> ATOM 483 HB MOH T 81 -6.656 -12.010 -6.609 1.00 0.00 T
> ATOM 484 HC MOH T 81 -8.166 -11.554 -7.410 1.00 0.00 T
> ATOM 485 O MOH T 81 -8.162 -11.534 -5.306 1.00 0.00 T
> ATOM 486 H MOH T 81 -9.082 -11.342 -5.501 1.00 0.00 T
> ATOM 487 C MOH T 82 10.272 -10.010 -10.576 1.00 0.00 T
> ATOM 488 HA MOH T 82 10.635 -10.538 -9.668 1.00 0.00 T
> ATOM 489 HB MOH T 82 9.244 -9.599 -10.478 1.00 0.00 T
> ATOM 490 HC MOH T 82 10.181 -10.647 -11.482 1.00 0.00 T
> ATOM 491 O MOH T 82 11.126 -8.865 -10.890 1.00 0.00 T
> ATOM 492 H MOH T 82 10.709 -8.637 -11.724 1.00 0.00 T
> ATOM 493 C MOH T 83 0.783 3.970 -5.613 1.00 0.00 T
> ATOM 494 HA MOH T 83 0.208 3.172 -5.097 1.00 0.00 T
> ATOM 495 HB MOH T 83 0.361 4.992 -5.718 1.00 0.00 T
> ATOM 496 HC MOH T 83 0.928 3.660 -6.670 1.00 0.00 T
> ATOM 497 O MOH T 83 1.948 4.085 -4.826 1.00 0.00 T
> ATOM 498 H MOH T 83 1.514 4.137 -3.972 1.00 0.00 T
> ATOM 499 C MOH T 84 -0.528 3.469 2.468 1.00 0.00 T
> ATOM 500 HA MOH T 84 -1.616 3.695 2.472 1.00 0.00 T
> ATOM 501 HB MOH T 84 -0.289 3.026 1.477 1.00 0.00 T
> ATOM 502 HC MOH T 84 -0.255 2.753 3.272 1.00 0.00 T
> ATOM 503 O MOH T 84 0.355 4.630 2.630 1.00 0.00 T
> ATOM 504 H MOH T 84 1.007 4.467 1.944 1.00 0.00 T
> ATOM 505 C MOH T 85 -4.809 -7.732 6.406 1.00 0.00 T
> ATOM 506 HA MOH T 85 -5.765 -7.916 6.940 1.00 0.00 T
> ATOM 507 HB MOH T 85 -4.913 -7.222 5.425 1.00 0.00 T
> ATOM 508 HC MOH T 85 -4.200 -8.630 6.169 1.00 0.00 T
> ATOM 509 O MOH T 85 -4.046 -6.799 7.164 1.00 0.00 T
> ATOM 510 H MOH T 85 -3.977 -7.305 7.977 1.00 0.00 T
> ATOM 511 C MOH T 86 5.954 -10.920 10.885 1.00 0.00 T
> ATOM 512 HA MOH T 86 6.422 -9.949 10.615 1.00 0.00 T
> ATOM 513 HB MOH T 86 6.085 -11.706 10.112 1.00 0.00 T
> ATOM 514 HC MOH T 86 4.900 -10.630 11.085 1.00 0.00 T
> ATOM 515 O MOH T 86 6.606 -11.368 12.105 1.00 0.00 T
> ATOM 516 H MOH T 86 6.318 -10.622 12.635 1.00 0.00 T
> ATOM 517 C MOH T 87 1.448 -6.272 -1.764 1.00 0.00 T
> ATOM 518 HA MOH T 87 1.753 -5.235 -2.024 1.00 0.00 T
> ATOM 519 HB MOH T 87 0.340 -6.335 -1.818 1.00 0.00 T
> ATOM 520 HC MOH T 87 1.786 -6.529 -0.737 1.00 0.00 T
> ATOM 521 O MOH T 87 2.116 -7.101 -2.672 1.00 0.00 T
> ATOM 522 H MOH T 87 1.837 -6.752 -3.522 1.00 0.00 T
> ATOM 523 C MOH T 88 5.356 -1.849 3.482 1.00 0.00 T
> ATOM 524 HA MOH T 88 4.456 -2.500 3.440 1.00 0.00 T
> ATOM 525 HB MOH T 88 5.059 -0.792 3.315 1.00 0.00 T
> ATOM 526 HC MOH T 88 6.045 -2.182 2.677 1.00 0.00 T
> ATOM 527 O MOH T 88 5.930 -2.029 4.726 1.00 0.00 T
> ATOM 528 H MOH T 88 6.476 -2.808 4.600 1.00 0.00 T
> ATOM 529 C MOH T 89 -11.097 -6.308 -1.343 1.00 0.00 T
> ATOM 530 HA MOH T 89 -11.121 -6.849 -2.313 1.00 0.00 T
> ATOM 531 HB MOH T 89 -11.516 -6.895 -0.499 1.00 0.00 T
> ATOM 532 HC MOH T 89 -11.667 -5.365 -1.488 1.00 0.00 T
> ATOM 533 O MOH T 89 -9.782 -6.062 -0.946 1.00 0.00 T
> ATOM 534 H MOH T 89 -9.490 -5.369 -1.542 1.00 0.00 T
> ATOM 535 C MOH T 90 -10.776 0.879 -11.061 1.00 0.00 T
> ATOM 536 HA MOH T 90 -10.013 0.071 -11.066 1.00 0.00 T
> ATOM 537 HB MOH T 90 -10.415 1.857 -11.446 1.00 0.00 T
> ATOM 538 HC MOH T 90 -11.131 1.059 -10.024 1.00 0.00 T
> ATOM 539 O MOH T 90 -11.962 0.589 -11.805 1.00 0.00 T
> ATOM 540 H MOH T 90 -11.567 0.082 -12.518 1.00 0.00 T
> ATOM 541 C MOH T 91 -11.991 2.804 -6.955 1.00 0.00 T
> ATOM 542 HA MOH T 91 -11.833 3.210 -5.933 1.00 0.00 T
> ATOM 543 HB MOH T 91 -13.076 2.650 -7.137 1.00 0.00 T
> ATOM 544 HC MOH T 91 -11.423 1.852 -7.023 1.00 0.00 T
> ATOM 545 O MOH T 91 -11.380 3.677 -7.943 1.00 0.00 T
> ATOM 546 H MOH T 91 -12.120 4.230 -8.205 1.00 0.00 T
> ATOM 547 C MOH T 92 6.553 -5.170 10.961 1.00 0.00 T
> ATOM 548 HA MOH T 92 7.287 -5.886 11.389 1.00 0.00 T
> ATOM 549 HB MOH T 92 5.511 -5.553 10.921 1.00 0.00 T
> ATOM 550 HC MOH T 92 6.825 -5.112 9.886 1.00 0.00 T
> ATOM 551 O MOH T 92 6.612 -3.982 11.664 1.00 0.00 T
> ATOM 552 H MOH T 92 7.515 -3.661 11.604 1.00 0.00 T
> ATOM 553 C MOH T 93 -10.453 -10.898 -2.834 1.00 0.00 T
> ATOM 554 HA MOH T 93 -11.394 -10.367 -2.575 1.00 0.00 T
> ATOM 555 HB MOH T 93 -9.901 -10.352 -3.629 1.00 0.00 T
> ATOM 556 HC MOH T 93 -10.648 -11.921 -3.220 1.00 0.00 T
> ATOM 557 O MOH T 93 -9.584 -10.976 -1.725 1.00 0.00 T
> ATOM 558 H MOH T 93 -8.700 -10.956 -2.099 1.00 0.00 T
> ATOM 559 C MOH T 94 5.480 -6.754 -6.337 1.00 0.00 T
> ATOM 560 HA MOH T 94 4.483 -6.288 -6.183 1.00 0.00 T
> ATOM 561 HB MOH T 94 5.317 -7.753 -6.794 1.00 0.00 T
> ATOM 562 HC MOH T 94 5.888 -6.827 -5.306 1.00 0.00 T
> ATOM 563 O MOH T 94 6.297 -5.995 -7.162 1.00 0.00 T
> ATOM 564 H MOH T 94 5.625 -5.533 -7.668 1.00 0.00 T
> ATOM 565 C MOH T 95 2.959 -7.769 -12.168 1.00 0.00 T
> ATOM 566 HA MOH T 95 3.661 -7.308 -12.896 1.00 0.00 T
> ATOM 567 HB MOH T 95 2.468 -8.641 -12.651 1.00 0.00 T
> ATOM 568 HC MOH T 95 2.045 -7.138 -12.142 1.00 0.00 T
> ATOM 569 O MOH T 95 3.429 -8.059 -10.914 1.00 0.00 T
> ATOM 570 H MOH T 95 2.619 -8.295 -10.456 1.00 0.00 T
> ATOM 571 C MOH T 96 -2.484 7.794 8.215 1.00 0.00 T
> ATOM 572 HA MOH T 96 -1.738 8.513 8.615 1.00 0.00 T
> ATOM 573 HB MOH T 96 -2.374 6.701 8.383 1.00 0.00 T
> ATOM 574 HC MOH T 96 -2.414 8.008 7.127 1.00 0.00 T
> ATOM 575 O MOH T 96 -3.717 8.310 8.635 1.00 0.00 T
> ATOM 576 H MOH T 96 -3.802 8.018 9.545 1.00 0.00 T
> ATOM 577 C MOH T 97 11.109 -9.926 1.710 1.00 0.00 T
> ATOM 578 HA MOH T 97 11.924 -10.269 2.382 1.00 0.00 T
> ATOM 579 HB MOH T 97 10.144 -10.456 1.860 1.00 0.00 T
> ATOM 580 HC MOH T 97 11.473 -9.953 0.661 1.00 0.00 T
> ATOM 581 O MOH T 97 10.812 -8.583 2.049 1.00 0.00 T
> ATOM 582 H MOH T 97 10.413 -8.309 1.220 1.00 0.00 T
> ATOM 583 C MOH T 98 10.464 -10.804 7.124 1.00 0.00 T
> ATOM 584 HA MOH T 98 10.630 -11.838 7.493 1.00 0.00 T
> ATOM 585 HB MOH T 98 9.442 -10.677 6.706 1.00 0.00 T
> ATOM 586 HC MOH T 98 11.254 -10.676 6.353 1.00 0.00 T
> ATOM 587 O MOH T 98 10.507 -9.770 8.119 1.00 0.00 T
> ATOM 588 H MOH T 98 10.365 -8.942 7.655 1.00 0.00 T
> ATOM 589 C MOH T 99 7.437 -0.576 11.948 1.00 0.00 T
> ATOM 590 HA MOH T 99 7.506 -0.987 10.918 1.00 0.00 T
> ATOM 591 HB MOH T 99 7.992 0.379 11.835 1.00 0.00 T
> ATOM 592 HC MOH T 99 7.868 -1.268 12.704 1.00 0.00 T
> ATOM 593 O MOH T 99 6.020 -0.402 12.205 1.00 0.00 T
> ATOM 594 H MOH T 99 5.631 -0.324 11.331 1.00 0.00 T
> ATOM 595 C MOH T 100 -0.163 4.551 -1.479 1.00 0.00 T
> ATOM 596 HA MOH T 100 -0.111 3.451 -1.331 1.00 0.00 T
> ATOM 597 HB MOH T 100 0.261 5.174 -0.663 1.00 0.00 T
> ATOM 598 HC MOH T 100 -1.229 4.815 -1.647 1.00 0.00 T
> ATOM 599 O MOH T 100 0.582 4.957 -2.627 1.00 0.00 T
> ATOM 600 H MOH T 100 0.436 5.904 -2.564 1.00 0.00 T
> ATOM 601 C MOH T 101 9.365 11.258 10.079 1.00 0.00 T
> ATOM 602 HA MOH T 101 9.159 11.951 10.922 1.00 0.00 T
> ATOM 603 HB MOH T 101 10.421 11.416 9.773 1.00 0.00 T
> ATOM 604 HC MOH T 101 8.791 11.623 9.200 1.00 0.00 T
> ATOM 605 O MOH T 101 9.163 9.895 10.383 1.00 0.00 T
> ATOM 606 H MOH T 101 8.532 9.914 11.106 1.00 0.00 T
> ATOM 607 C MOH T 102 -8.482 -2.995 -5.754 1.00 0.00 T
> ATOM 608 HA MOH T 102 -8.835 -2.126 -5.159 1.00 0.00 T
> ATOM 609 HB MOH T 102 -7.917 -2.718 -6.669 1.00 0.00 T
> ATOM 610 HC MOH T 102 -9.247 -3.796 -5.841 1.00 0.00 T
> ATOM 611 O MOH T 102 -7.452 -3.507 -4.922 1.00 0.00 T
> ATOM 612 H MOH T 102 -6.737 -2.888 -5.086 1.00 0.00 T
> ATOM 613 C MOH T 103 -12.087 3.451 1.543 1.00 0.00 T
> ATOM 614 HA MOH T 103 -11.459 3.677 2.431 1.00 0.00 T
> ATOM 615 HB MOH T 103 -12.167 4.495 1.171 1.00 0.00 T
> ATOM 616 HC MOH T 103 -13.084 3.148 1.927 1.00 0.00 T
> ATOM 617 O MOH T 103 -11.561 2.597 0.530 1.00 0.00 T
> ATOM 618 H MOH T 103 -11.209 3.172 -0.154 1.00 0.00 T
> ATOM 619 C MOH T 104 -8.477 -2.624 -1.907 1.00 0.00 T
> ATOM 620 HA MOH T 104 -9.402 -2.025 -2.044 1.00 0.00 T
> ATOM 621 HB MOH T 104 -8.215 -2.646 -0.827 1.00 0.00 T
> ATOM 622 HC MOH T 104 -7.602 -2.182 -2.430 1.00 0.00 T
> ATOM 623 O MOH T 104 -8.806 -3.974 -2.366 1.00 0.00 T
> ATOM 624 H MOH T 104 -8.286 -4.098 -3.164 1.00 0.00 T
> ATOM 625 C MOH T 105 -4.608 0.486 0.216 1.00 0.00 T
> ATOM 626 HA MOH T 105 -5.658 0.253 -0.062 1.00 0.00 T
> ATOM 627 HB MOH T 105 -3.967 -0.421 0.252 1.00 0.00 T
> ATOM 628 HC MOH T 105 -4.718 1.100 1.136 1.00 0.00 T
> ATOM 629 O MOH T 105 -4.088 1.379 -0.758 1.00 0.00 T
> ATOM 630 H MOH T 105 -4.042 2.261 -0.383 1.00 0.00 T
> ATOM 631 C MOH T 106 10.216 1.104 -4.488 1.00 0.00 T
> ATOM 632 HA MOH T 106 9.562 0.789 -3.647 1.00 0.00 T
> ATOM 633 HB MOH T 106 10.312 2.210 -4.547 1.00 0.00 T
> ATOM 634 HC MOH T 106 9.932 0.702 -5.484 1.00 0.00 T
> ATOM 635 O MOH T 106 11.527 0.628 -4.281 1.00 0.00 T
> ATOM 636 H MOH T 106 11.346 -0.272 -4.563 1.00 0.00 T
> ATOM 637 C MOH T 107 -11.530 -6.176 -11.296 1.00 0.00 T
> ATOM 638 HA MOH T 107 -10.750 -6.905 -11.606 1.00 0.00 T
> ATOM 639 HB MOH T 107 -12.390 -6.075 -11.992 1.00 0.00 T
> ATOM 640 HC MOH T 107 -11.157 -5.137 -11.175 1.00 0.00 T
> ATOM 641 O MOH T 107 -12.043 -6.434 -9.988 1.00 0.00 T
> ATOM 642 H MOH T 107 -12.395 -7.311 -10.155 1.00 0.00 T
> ATOM 643 C MOH T 108 -0.395 8.682 -1.934 1.00 0.00 T
> ATOM 644 HA MOH T 108 0.082 8.527 -0.942 1.00 0.00 T
> ATOM 645 HB MOH T 108 0.250 9.466 -2.386 1.00 0.00 T
> ATOM 646 HC MOH T 108 -1.453 9.000 -1.821 1.00 0.00 T
> ATOM 647 O MOH T 108 -0.446 7.530 -2.710 1.00 0.00 T
> ATOM 648 H MOH T 108 -0.817 7.918 -3.506 1.00 0.00 T
> ATOM 649 C MOH T 109 6.532 -9.085 7.712 1.00 0.00 T
> ATOM 650 HA MOH T 109 5.706 -9.320 7.007 1.00 0.00 T
> ATOM 651 HB MOH T 109 6.069 -8.849 8.694 1.00 0.00 T
> ATOM 652 HC MOH T 109 7.147 -8.218 7.388 1.00 0.00 T
> ATOM 653 O MOH T 109 7.307 -10.255 7.775 1.00 0.00 T
> ATOM 654 H MOH T 109 7.298 -10.509 6.849 1.00 0.00 T
> ATOM 655 C MOH T 110 -7.437 2.923 -1.301 1.00 0.00 T
> ATOM 656 HA MOH T 110 -6.665 2.403 -0.694 1.00 0.00 T
> ATOM 657 HB MOH T 110 -8.146 2.183 -1.732 1.00 0.00 T
> ATOM 658 HC MOH T 110 -6.819 3.455 -2.056 1.00 0.00 T
> ATOM 659 O MOH T 110 -8.113 3.674 -0.349 1.00 0.00 T
> ATOM 660 H MOH T 110 -8.958 3.635 -0.802 1.00 0.00 T
> ATOM 661 C MOH T 111 8.498 -1.139 0.396 1.00 0.00 T
> ATOM 662 HA MOH T 111 7.660 -0.914 1.091 1.00 0.00 T
> ATOM 663 HB MOH T 111 8.650 -0.177 -0.138 1.00 0.00 T
> ATOM 664 HC MOH T 111 8.129 -1.871 -0.354 1.00 0.00 T
> ATOM 665 O MOH T 111 9.664 -1.408 1.092 1.00 0.00 T
> ATOM 666 H MOH T 111 10.231 -0.729 0.721 1.00 0.00 T
> ATOM 667 C MOH T 112 -2.027 1.600 -11.661 1.00 0.00 T
> ATOM 668 HA MOH T 112 -2.627 2.423 -11.219 1.00 0.00 T
> ATOM 669 HB MOH T 112 -2.147 1.740 -12.757 1.00 0.00 T
> ATOM 670 HC MOH T 112 -2.370 0.608 -11.296 1.00 0.00 T
> ATOM 671 O MOH T 112 -0.715 1.863 -11.137 1.00 0.00 T
> ATOM 672 H MOH T 112 -0.361 0.971 -11.101 1.00 0.00 T
> ATOM 673 C MOH T 113 -4.618 -0.548 6.826 1.00 0.00 T
> ATOM 674 HA MOH T 113 -5.707 -0.499 6.615 1.00 0.00 T
> ATOM 675 HB MOH T 113 -4.481 -1.460 7.445 1.00 0.00 T
> ATOM 676 HC MOH T 113 -4.357 0.381 7.376 1.00 0.00 T
> ATOM 677 O MOH T 113 -4.132 -0.586 5.501 1.00 0.00 T
> ATOM 678 H MOH T 113 -4.945 -0.886 5.089 1.00 0.00 T
> ATOM 679 C MOH T 114 10.141 3.010 -11.892 1.00 0.00 T
> ATOM 680 HA MOH T 114 9.537 2.192 -12.341 1.00 0.00 T
> ATOM 681 HB MOH T 114 10.813 3.564 -12.582 1.00 0.00 T
> ATOM 682 HC MOH T 114 10.756 2.524 -11.106 1.00 0.00 T
> ATOM 683 O MOH T 114 9.296 3.921 -11.111 1.00 0.00 T
> ATOM 684 H MOH T 114 9.972 4.306 -10.549 1.00 0.00 T
> ATOM 685 C MOH T 115 0.409 -11.701 8.216 1.00 0.00 T
> ATOM 686 HA MOH T 115 1.406 -11.349 8.556 1.00 0.00 T
> ATOM 687 HB MOH T 115 -0.310 -10.988 8.673 1.00 0.00 T
> ATOM 688 HC MOH T 115 0.150 -12.743 8.504 1.00 0.00 T
> ATOM 689 O MOH T 115 0.368 -11.746 6.785 1.00 0.00 T
> ATOM 690 H MOH T 115 1.263 -11.999 6.546 1.00 0.00 T
> ATOM 691 C MOH T 116 -10.530 5.806 -5.801 1.00 0.00 T
> ATOM 692 HA MOH T 116 -9.715 5.243 -6.305 1.00 0.00 T
> ATOM 693 HB MOH T 116 -11.040 5.095 -5.116 1.00 0.00 T
> ATOM 694 HC MOH T 116 -11.141 6.279 -6.599 1.00 0.00 T
> ATOM 695 O MOH T 116 -9.869 6.831 -5.066 1.00 0.00 T
> ATOM 696 H MOH T 116 -10.573 7.163 -4.503 1.00 0.00 T
> ATOM 697 C MOH T 117 4.174 4.010 -6.991 1.00 0.00 T
> ATOM 698 HA MOH T 117 3.161 4.248 -7.381 1.00 0.00 T
> ATOM 699 HB MOH T 117 4.882 4.173 -7.832 1.00 0.00 T
> ATOM 700 HC MOH T 117 4.405 2.981 -6.641 1.00 0.00 T
> ATOM 701 O MOH T 117 4.381 4.962 -5.967 1.00 0.00 T
> ATOM 702 H MOH T 117 3.565 4.797 -5.489 1.00 0.00 T
> ATOM 703 C MOH T 118 -7.614 -6.178 4.511 1.00 0.00 T
> ATOM 704 HA MOH T 118 -8.435 -6.208 3.763 1.00 0.00 T
> ATOM 705 HB MOH T 118 -7.571 -5.200 5.036 1.00 0.00 T
> ATOM 706 HC MOH T 118 -6.668 -6.285 3.938 1.00 0.00 T
> ATOM 707 O MOH T 118 -7.768 -7.226 5.381 1.00 0.00 T
> ATOM 708 H MOH T 118 -7.911 -7.998 4.829 1.00 0.00 T
> ATOM 709 C MOH T 119 -8.081 3.296 -9.202 1.00 0.00 T
> ATOM 710 HA MOH T 119 -8.308 2.910 -10.219 1.00 0.00 T
> ATOM 711 HB MOH T 119 -8.042 4.392 -9.021 1.00 0.00 T
> ATOM 712 HC MOH T 119 -7.067 2.966 -8.893 1.00 0.00 T
> ATOM 713 O MOH T 119 -8.888 2.666 -8.230 1.00 0.00 T
> ATOM 714 H MOH T 119 -9.768 3.048 -8.277 1.00 0.00 T
> ATOM 715 C MOH T 120 2.251 2.119 -9.404 1.00 0.00 T
> ATOM 716 HA MOH T 120 3.129 2.438 -10.006 1.00 0.00 T
> ATOM 717 HB MOH T 120 1.493 1.546 -9.981 1.00 0.00 T
> ATOM 718 HC MOH T 120 1.770 2.989 -8.908 1.00 0.00 T
> ATOM 719 O MOH T 120 2.810 1.354 -8.393 1.00 0.00 T
> ATOM 720 H MOH T 120 3.457 0.852 -8.893 1.00 0.00 T
> ATOM 721 C MOH T 121 -0.627 0.055 8.980 1.00 0.00 T
> ATOM 722 HA MOH T 121 -1.001 0.774 9.740 1.00 0.00 T
> ATOM 723 HB MOH T 121 -1.365 -0.189 8.187 1.00 0.00 T
> ATOM 724 HC MOH T 121 -0.234 -0.827 9.530 1.00 0.00 T
> ATOM 725 O MOH T 121 0.480 0.679 8.311 1.00 0.00 T
> ATOM 726 H MOH T 121 0.999 1.153 8.965 1.00 0.00 T
> ATOM 727 C MOH T 122 7.642 1.067 5.528 1.00 0.00 T
> ATOM 728 HA MOH T 122 7.693 0.331 6.358 1.00 0.00 T
> ATOM 729 HB MOH T 122 7.108 0.507 4.731 1.00 0.00 T
> ATOM 730 HC MOH T 122 8.670 1.367 5.231 1.00 0.00 T
> ATOM 731 O MOH T 122 6.844 2.247 5.988 1.00 0.00 T
> ATOM 732 H MOH T 122 7.397 2.882 6.449 1.00 0.00 T
> ATOM 733 C MOH T 123 -9.002 -9.886 -9.447 1.00 0.00 T
> ATOM 734 HA MOH T 123 -8.800 -9.036 -8.761 1.00 0.00 T
> ATOM 735 HB MOH T 123 -9.441 -9.349 -10.315 1.00 0.00 T
> ATOM 736 HC MOH T 123 -9.780 -10.528 -8.981 1.00 0.00 T
> ATOM 737 O MOH T 123 -7.773 -10.525 -9.793 1.00 0.00 T
> ATOM 738 H MOH T 123 -7.991 -11.402 -10.117 1.00 0.00 T
> ATOM 739 C MOH T 124 4.801 -8.826 -2.206 1.00 0.00 T
> ATOM 740 HA MOH T 124 3.859 -9.260 -1.806 1.00 0.00 T
> ATOM 741 HB MOH T 124 5.558 -9.625 -2.354 1.00 0.00 T
> ATOM 742 HC MOH T 124 5.009 -8.119 -1.374 1.00 0.00 T
> ATOM 743 O MOH T 124 4.417 -8.289 -3.475 1.00 0.00 T
> ATOM 744 H MOH T 124 3.563 -7.899 -3.277 1.00 0.00 T
> ATOM 745 C MOH T 125 -10.599 -11.706 7.487 1.00 0.00 T
> ATOM 746 HA MOH T 125 -10.757 -10.788 8.092 1.00 0.00 T
> ATOM 747 HB MOH T 125 -10.077 -11.581 6.515 1.00 0.00 T
> ATOM 748 HC MOH T 125 -11.524 -12.233 7.168 1.00 0.00 T
> ATOM 749 O MOH T 125 -9.904 -12.636 8.335 1.00 0.00 T
> ATOM 750 H MOH T 125 -9.023 -12.266 8.429 1.00 0.00 T
> ATOM 751 C MOH T 126 -9.916 -8.263 7.538 1.00 0.00 T
> ATOM 752 HA MOH T 126 -10.786 -7.846 6.987 1.00 0.00 T
> ATOM 753 HB MOH T 126 -9.334 -8.988 6.930 1.00 0.00 T
> ATOM 754 HC MOH T 126 -10.280 -8.695 8.495 1.00 0.00 T
> ATOM 755 O MOH T 126 -9.064 -7.191 7.701 1.00 0.00 T
> ATOM 756 H MOH T 126 -8.465 -7.189 6.951 1.00 0.00 T
> ATOM 757 C MOH T 127 3.845 -2.252 -2.265 1.00 0.00 T
> ATOM 758 HA MOH T 127 3.984 -1.267 -2.759 1.00 0.00 T
> ATOM 759 HB MOH T 127 3.218 -3.021 -2.765 1.00 0.00 T
> ATOM 760 HC MOH T 127 3.566 -2.112 -1.198 1.00 0.00 T
> ATOM 761 O MOH T 127 5.143 -2.858 -2.389 1.00 0.00 T
> ATOM 762 H MOH T 127 5.238 -3.549 -1.729 1.00 0.00 T
> ATOM 763 C MOH T 128 -7.427 10.782 -11.785 1.00 0.00 T
> ATOM 764 HA MOH T 128 -6.415 10.984 -11.375 1.00 0.00 T
> ATOM 765 HB MOH T 128 -7.624 9.688 -11.763 1.00 0.00 T
> ATOM 766 HC MOH T 128 -7.305 11.141 -12.829 1.00 0.00 T
> ATOM 767 O MOH T 128 -8.433 11.414 -11.041 1.00 0.00 T
> ATOM 768 H MOH T 128 -9.062 11.656 -11.725 1.00 0.00 T
> ATOM 769 C MOH T 129 6.193 9.730 -11.243 1.00 0.00 T
> ATOM 770 HA MOH T 129 6.647 8.717 -11.226 1.00 0.00 T
> ATOM 771 HB MOH T 129 6.370 10.316 -10.315 1.00 0.00 T
> ATOM 772 HC MOH T 129 5.143 9.569 -11.570 1.00 0.00 T
> ATOM 773 O MOH T 129 6.937 10.195 -12.356 1.00 0.00 T
> ATOM 774 H MOH T 129 6.755 11.136 -12.297 1.00 0.00 T
> ATOM 775 C MOH T 130 -9.008 8.777 9.054 1.00 0.00 T
> ATOM 776 HA MOH T 130 -9.825 8.587 8.325 1.00 0.00 T
> ATOM 777 HB MOH T 130 -9.397 9.463 9.836 1.00 0.00 T
> ATOM 778 HC MOH T 130 -8.060 9.193 8.652 1.00 0.00 T
> ATOM 779 O MOH T 130 -8.731 7.473 9.653 1.00 0.00 T
> ATOM 780 H MOH T 130 -9.609 7.169 9.894 1.00 0.00 T
> ATOM 781 C MOH T 131 -11.147 11.448 0.156 1.00 0.00 T
> ATOM 782 HA MOH T 131 -10.684 12.446 0.316 1.00 0.00 T
> ATOM 783 HB MOH T 131 -10.404 10.636 0.004 1.00 0.00 T
> ATOM 784 HC MOH T 131 -11.822 11.527 -0.723 1.00 0.00 T
> ATOM 785 O MOH T 131 -11.854 11.165 1.351 1.00 0.00 T
> ATOM 786 H MOH T 131 -11.102 10.916 1.894 1.00 0.00 T
> ATOM 787 C MOH T 132 -7.123 7.111 -0.774 1.00 0.00 T
> ATOM 788 HA MOH T 132 -6.901 7.433 -1.814 1.00 0.00 T
> ATOM 789 HB MOH T 132 -8.226 6.972 -0.776 1.00 0.00 T
> ATOM 790 HC MOH T 132 -6.664 7.858 -0.092 1.00 0.00 T
> ATOM 791 O MOH T 132 -6.453 5.869 -0.531 1.00 0.00 T
> ATOM 792 H MOH T 132 -7.199 5.289 -0.367 1.00 0.00 T
> ATOM 793 C MOH T 133 -7.611 -2.075 5.119 1.00 0.00 T
> ATOM 794 HA MOH T 133 -8.651 -1.685 5.129 1.00 0.00 T
> ATOM 795 HB MOH T 133 -7.584 -3.133 4.781 1.00 0.00 T
> ATOM 796 HC MOH T 133 -7.251 -2.055 6.170 1.00 0.00 T
> ATOM 797 O MOH T 133 -6.649 -1.309 4.397 1.00 0.00 T
> ATOM 798 H MOH T 133 -7.139 -0.993 3.634 1.00 0.00 T
> ATOM 799 C MOH T 134 -2.163 -7.978 3.645 1.00 0.00 T
> ATOM 800 HA MOH T 134 -1.643 -7.550 4.529 1.00 0.00 T
> ATOM 801 HB MOH T 134 -2.001 -7.175 2.895 1.00 0.00 T
> ATOM 802 HC MOH T 134 -3.256 -8.096 3.804 1.00 0.00 T
> ATOM 803 O MOH T 134 -1.382 -9.164 3.345 1.00 0.00 T
> ATOM 804 H MOH T 134 -1.676 -9.836 3.965 1.00 0.00 T
> ATOM 805 C MOH T 135 3.746 -11.442 5.820 1.00 0.00 T
> ATOM 806 HA MOH T 135 4.162 -11.377 4.792 1.00 0.00 T
> ATOM 807 HB MOH T 135 3.458 -10.410 6.116 1.00 0.00 T
> ATOM 808 HC MOH T 135 4.610 -11.793 6.423 1.00 0.00 T
> ATOM 809 O MOH T 135 2.770 -12.528 5.937 1.00 0.00 T
> ATOM 810 H MOH T 135 3.355 -13.284 5.850 1.00 0.00 T
> ATOM 811 C MOH T 136 -11.122 -11.349 11.211 1.00 0.00 T
> ATOM 812 HA MOH T 136 -11.747 -11.326 12.129 1.00 0.00 T
> ATOM 813 HB MOH T 136 -10.729 -10.311 11.175 1.00 0.00 T
> ATOM 814 HC MOH T 136 -11.758 -11.562 10.325 1.00 0.00 T
> ATOM 815 O MOH T 136 -10.080 -12.309 11.026 1.00 0.00 T
> ATOM 816 H MOH T 136 -10.230 -12.678 10.153 1.00 0.00 T
> ATOM 817 C MOH T 137 8.707 -6.909 -0.186 1.00 0.00 T
> ATOM 818 HA MOH T 137 9.041 -6.354 0.717 1.00 0.00 T
> ATOM 819 HB MOH T 137 8.933 -6.237 -1.041 1.00 0.00 T
> ATOM 820 HC MOH T 137 7.616 -7.116 -0.239 1.00 0.00 T
> ATOM 821 O MOH T 137 9.534 -8.034 -0.492 1.00 0.00 T
> ATOM 822 H MOH T 137 8.955 -8.798 -0.452 1.00 0.00 T
> ATOM 823 C MOH T 138 -0.920 5.098 -10.134 1.00 0.00 T
> ATOM 824 HA MOH T 138 -0.812 6.104 -10.593 1.00 0.00 T
> ATOM 825 HB MOH T 138 -1.706 4.499 -10.641 1.00 0.00 T
> ATOM 826 HC MOH T 138 -1.218 5.231 -9.072 1.00 0.00 T
> ATOM 827 O MOH T 138 0.290 4.411 -10.293 1.00 0.00 T
> ATOM 828 H MOH T 138 -0.004 3.667 -10.823 1.00 0.00 T
> ATOM 829 C MOH T 139 2.878 5.314 0.448 1.00 0.00 T
> ATOM 830 HA MOH T 139 3.035 5.936 1.355 1.00 0.00 T
> ATOM 831 HB MOH T 139 3.904 5.077 0.094 1.00 0.00 T
> ATOM 832 HC MOH T 139 2.336 5.837 -0.368 1.00 0.00 T
> ATOM 833 O MOH T 139 2.209 4.088 0.817 1.00 0.00 T
> ATOM 834 H MOH T 139 2.883 3.582 1.276 1.00 0.00 T
> ATOM 835 C MOH T 140 -3.176 2.458 4.699 1.00 0.00 T
> ATOM 836 HA MOH T 140 -2.208 2.123 5.129 1.00 0.00 T
> ATOM 837 HB MOH T 140 -3.064 3.464 4.241 1.00 0.00 T
> ATOM 838 HC MOH T 140 -3.898 2.655 5.521 1.00 0.00 T
> ATOM 839 O MOH T 140 -3.651 1.626 3.645 1.00 0.00 T
> ATOM 840 H MOH T 140 -4.101 0.931 4.131 1.00 0.00 T
> ATOM 841 C MOH T 141 10.503 0.325 9.287 1.00 0.00 T
> ATOM 842 HA MOH T 141 9.837 1.148 9.623 1.00 0.00 T
> ATOM 843 HB MOH T 141 10.519 -0.485 10.047 1.00 0.00 T
> ATOM 844 HC MOH T 141 11.517 0.765 9.404 1.00 0.00 T
> ATOM 845 O MOH T 141 10.186 -0.056 7.926 1.00 0.00 T
> ATOM 846 H MOH T 141 10.853 0.467 7.475 1.00 0.00 T
> ATOM 847 C MOH T 142 -7.630 -5.435 -9.230 1.00 0.00 T
> ATOM 848 HA MOH T 142 -8.323 -5.428 -8.362 1.00 0.00 T
> ATOM 849 HB MOH T 142 -8.363 -5.420 -10.065 1.00 0.00 T
> ATOM 850 HC MOH T 142 -6.945 -6.304 -9.330 1.00 0.00 T
> ATOM 851 O MOH T 142 -6.825 -4.234 -9.328 1.00 0.00 T
> ATOM 852 H MOH T 142 -7.559 -3.620 -9.402 1.00 0.00 T
> ATOM 853 C MOH T 143 7.940 -2.661 8.021 1.00 0.00 T
> ATOM 854 HA MOH T 143 7.834 -1.853 7.267 1.00 0.00 T
> ATOM 855 HB MOH T 143 7.400 -3.624 7.897 1.00 0.00 T
> ATOM 856 HC MOH T 143 7.618 -2.227 8.992 1.00 0.00 T
> ATOM 857 O MOH T 143 9.379 -2.852 8.192 1.00 0.00 T
> ATOM 858 H MOH T 143 9.717 -1.955 8.148 1.00 0.00 T
> ATOM 859 C MOH T 144 6.550 -3.041 -5.181 1.00 0.00 T
> ATOM 860 HA MOH T 144 6.482 -3.733 -4.314 1.00 0.00 T
> ATOM 861 HB MOH T 144 5.932 -3.286 -6.071 1.00 0.00 T
> ATOM 862 HC MOH T 144 7.588 -3.049 -5.577 1.00 0.00 T
> ATOM 863 O MOH T 144 6.269 -1.727 -4.668 1.00 0.00 T
> ATOM 864 H MOH T 144 5.817 -1.903 -3.840 1.00 0.00 T
> ATOM 865 C MOH T 145 -4.175 -2.390 -4.316 1.00 0.00 T
> ATOM 866 HA MOH T 145 -3.337 -2.155 -5.007 1.00 0.00 T
> ATOM 867 HB MOH T 145 -3.996 -2.028 -3.282 1.00 0.00 T
> ATOM 868 HC MOH T 145 -4.340 -3.469 -4.110 1.00 0.00 T
> ATOM 869 O MOH T 145 -5.331 -1.758 -4.783 1.00 0.00 T
> ATOM 870 H MOH T 145 -5.082 -0.832 -4.834 1.00 0.00 T
> ATOM 871 C MOH T 146 -4.164 4.121 1.183 1.00 0.00 T
> ATOM 872 HA MOH T 146 -4.609 5.050 1.598 1.00 0.00 T
> ATOM 873 HB MOH T 146 -4.624 3.164 1.513 1.00 0.00 T
> ATOM 874 HC MOH T 146 -3.073 4.095 1.392 1.00 0.00 T
> ATOM 875 O MOH T 146 -4.421 4.061 -0.214 1.00 0.00 T
> ATOM 876 H MOH T 146 -5.109 4.728 -0.261 1.00 0.00 T
> ATOM 877 C MOH T 147 1.536 7.712 -5.871 1.00 0.00 T
> ATOM 878 HA MOH T 147 1.687 6.726 -6.361 1.00 0.00 T
> ATOM 879 HB MOH T 147 1.487 7.497 -4.783 1.00 0.00 T
> ATOM 880 HC MOH T 147 0.519 7.890 -6.283 1.00 0.00 T
> ATOM 881 O MOH T 147 2.529 8.640 -6.208 1.00 0.00 T
> ATOM 882 H MOH T 147 3.410 8.362 -5.945 1.00 0.00 T
> ATOM 883 C MOH T 148 -9.467 1.440 -4.597 1.00 0.00 T
> ATOM 884 HA MOH T 148 -9.642 0.360 -4.790 1.00 0.00 T
> ATOM 885 HB MOH T 148 -9.813 2.004 -5.490 1.00 0.00 T
> ATOM 886 HC MOH T 148 -8.390 1.689 -4.486 1.00 0.00 T
> ATOM 887 O MOH T 148 -10.271 1.918 -3.512 1.00 0.00 T
> ATOM 888 H MOH T 148 -11.087 1.499 -3.794 1.00 0.00 T
> ATOM 889 C MOH T 149 4.276 -3.917 -9.520 1.00 0.00 T
> ATOM 890 HA MOH T 149 3.645 -3.003 -9.479 1.00 0.00 T
> ATOM 891 HB MOH T 149 5.305 -3.502 -9.586 1.00 0.00 T
> ATOM 892 HC MOH T 149 4.008 -4.410 -10.479 1.00 0.00 T
> ATOM 893 O MOH T 149 4.129 -4.709 -8.362 1.00 0.00 T
> ATOM 894 H MOH T 149 3.208 -4.971 -8.435 1.00 0.00 T
> ATOM 895 C MOH T 150 -10.476 -2.930 -9.334 1.00 0.00 T
> ATOM 896 HA MOH T 150 -11.110 -2.804 -8.430 1.00 0.00 T
> ATOM 897 HB MOH T 150 -10.748 -2.232 -10.154 1.00 0.00 T
> ATOM 898 HC MOH T 150 -10.613 -3.991 -9.632 1.00 0.00 T
> ATOM 899 O MOH T 150 -9.076 -2.808 -9.046 1.00 0.00 T
> ATOM 900 H MOH T 150 -9.052 -1.988 -8.546 1.00 0.00 T
> ATOM 901 C MOH T 151 2.051 9.734 1.203 1.00 0.00 T
> ATOM 902 HA MOH T 151 2.627 10.007 2.113 1.00 0.00 T
> ATOM 903 HB MOH T 151 2.537 10.287 0.371 1.00 0.00 T
> ATOM 904 HC MOH T 151 1.028 10.155 1.311 1.00 0.00 T
> ATOM 905 O MOH T 151 2.074 8.328 1.025 1.00 0.00 T
> ATOM 906 H MOH T 151 1.794 7.966 1.869 1.00 0.00 T
> ATOM 907 C MOH T 152 1.892 0.707 3.165 1.00 0.00 T
> ATOM 908 HA MOH T 152 2.867 0.217 3.374 1.00 0.00 T
> ATOM 909 HB MOH T 152 2.013 1.766 3.480 1.00 0.00 T
> ATOM 910 HC MOH T 152 1.000 0.207 3.601 1.00 0.00 T
> ATOM 911 O MOH T 152 1.754 0.646 1.779 1.00 0.00 T
> ATOM 912 H MOH T 152 2.494 1.158 1.443 1.00 0.00 T
> ATOM 913 C MOH T 153 0.450 -5.244 -9.975 1.00 0.00 T
> ATOM 914 HA MOH T 153 0.898 -4.765 -10.872 1.00 0.00 T
> ATOM 915 HB MOH T 153 0.043 -6.211 -10.341 1.00 0.00 T
> ATOM 916 HC MOH T 153 -0.304 -4.504 -9.631 1.00 0.00 T
> ATOM 917 O MOH T 153 1.475 -5.619 -9.049 1.00 0.00 T
> ATOM 918 H MOH T 153 1.549 -6.554 -9.254 1.00 0.00 T
> ATOM 919 C MOH T 154 -10.486 10.164 -8.257 1.00 0.00 T
> ATOM 920 HA MOH T 154 -9.726 10.714 -7.662 1.00 0.00 T
> ATOM 921 HB MOH T 154 -11.263 9.857 -7.524 1.00 0.00 T
> ATOM 922 HC MOH T 154 -9.976 9.312 -8.754 1.00 0.00 T
> ATOM 923 O MOH T 154 -10.889 10.989 -9.374 1.00 0.00 T
> ATOM 924 H MOH T 154 -10.122 10.855 -9.935 1.00 0.00 T
> ATOM 925 C MOH T 155 9.715 -6.358 7.209 1.00 0.00 T
> ATOM 926 HA MOH T 155 10.009 -6.171 8.264 1.00 0.00 T
> ATOM 927 HB MOH T 155 9.974 -5.467 6.598 1.00 0.00 T
> ATOM 928 HC MOH T 155 8.616 -6.445 7.067 1.00 0.00 T
> ATOM 929 O MOH T 155 10.395 -7.442 6.641 1.00 0.00 T
> ATOM 930 H MOH T 155 10.752 -7.197 5.784 1.00 0.00 T
> ATOM 931 C MOH T 156 -5.477 9.069 -8.299 1.00 0.00 T
> ATOM 932 HA MOH T 156 -5.048 9.403 -7.330 1.00 0.00 T
> ATOM 933 HB MOH T 156 -4.819 9.277 -9.169 1.00 0.00 T
> ATOM 934 HC MOH T 156 -6.482 9.533 -8.384 1.00 0.00 T
> ATOM 935 O MOH T 156 -5.779 7.686 -8.174 1.00 0.00 T
> ATOM 936 H MOH T 156 -6.446 7.570 -7.493 1.00 0.00 T
> ATOM 937 C MOH T 157 3.028 -1.023 -5.924 1.00 0.00 T
> ATOM 938 HA MOH T 157 2.721 -1.947 -6.460 1.00 0.00 T
> ATOM 939 HB MOH T 157 4.010 -0.719 -6.344 1.00 0.00 T
> ATOM 940 HC MOH T 157 3.045 -1.184 -4.824 1.00 0.00 T
> ATOM 941 O MOH T 157 2.077 -0.054 -6.224 1.00 0.00 T
> ATOM 942 H MOH T 157 2.405 0.413 -6.996 1.00 0.00 T
> ATOM 943 C MOH T 158 -5.450 -11.045 3.792 1.00 0.00 T
> ATOM 944 HA MOH T 158 -6.009 -11.639 4.547 1.00 0.00 T
> ATOM 945 HB MOH T 158 -5.890 -11.276 2.798 1.00 0.00 T
> ATOM 946 HC MOH T 158 -4.364 -11.273 3.756 1.00 0.00 T
> ATOM 947 O MOH T 158 -5.640 -9.629 3.790 1.00 0.00 T
> ATOM 948 H MOH T 158 -6.577 -9.487 3.634 1.00 0.00 T
> ATOM 949 C MOH T 159 6.151 3.383 -12.014 1.00 0.00 T
> ATOM 950 HA MOH T 159 6.192 3.228 -10.915 1.00 0.00 T
> ATOM 951 HB MOH T 159 5.074 3.427 -12.285 1.00 0.00 T
> ATOM 952 HC MOH T 159 6.608 2.522 -12.545 1.00 0.00 T
> ATOM 953 O MOH T 159 6.829 4.460 -12.576 1.00 0.00 T
> ATOM 954 H MOH T 159 7.618 4.428 -12.030 1.00 0.00 T
> ATOM 955 C MOH T 160 -0.814 -5.572 10.311 1.00 0.00 T
> ATOM 956 HA MOH T 160 0.293 -5.659 10.357 1.00 0.00 T
> ATOM 957 HB MOH T 160 -1.404 -6.337 10.860 1.00 0.00 T
> ATOM 958 HC MOH T 160 -1.126 -5.569 9.245 1.00 0.00 T
> ATOM 959 O MOH T 160 -1.204 -4.323 10.826 1.00 0.00 T
> ATOM 960 H MOH T 160 -2.041 -4.547 11.239 1.00 0.00 T
> ATOM 961 C MOH T 161 -3.120 11.506 -3.582 1.00 0.00 T
> ATOM 962 HA MOH T 161 -4.216 11.561 -3.408 1.00 0.00 T
> ATOM 963 HB MOH T 161 -2.923 11.366 -4.667 1.00 0.00 T
> ATOM 964 HC MOH T 161 -2.734 10.635 -3.010 1.00 0.00 T
> ATOM 965 O MOH T 161 -2.627 12.755 -3.132 1.00 0.00 T
> ATOM 966 H MOH T 161 -2.217 13.058 -3.946 1.00 0.00 T
> ATOM 967 C MOH T 162 9.051 -8.241 10.784 1.00 0.00 T
> ATOM 968 HA MOH T 162 8.978 -7.275 11.327 1.00 0.00 T
> ATOM 969 HB MOH T 162 8.741 -8.067 9.731 1.00 0.00 T
> ATOM 970 HC MOH T 162 8.318 -8.941 11.240 1.00 0.00 T
> ATOM 971 O MOH T 162 10.383 -8.778 10.740 1.00 0.00 T
> ATOM 972 H MOH T 162 10.372 -9.261 9.911 1.00 0.00 T
> ATOM 973 C MOH T 163 -0.087 7.674 11.177 1.00 0.00 T
> ATOM 974 HA MOH T 163 0.559 8.273 11.854 1.00 0.00 T
> ATOM 975 HB MOH T 163 -1.024 8.181 10.860 1.00 0.00 T
> ATOM 976 HC MOH T 163 -0.431 6.704 11.595 1.00 0.00 T
> ATOM 977 O MOH T 163 0.572 7.293 10.032 1.00 0.00 T
> ATOM 978 H MOH T 163 1.442 7.067 10.368 1.00 0.00 T
> ATOM 979 C MOH T 164 6.448 6.678 1.067 1.00 0.00 T
> ATOM 980 HA MOH T 164 6.684 5.593 1.125 1.00 0.00 T
> ATOM 981 HB MOH T 164 5.368 6.938 1.061 1.00 0.00 T
> ATOM 982 HC MOH T 164 6.835 7.226 0.181 1.00 0.00 T
> ATOM 983 O MOH T 164 7.007 7.134 2.300 1.00 0.00 T
> ATOM 984 H MOH T 164 7.837 6.654 2.250 1.00 0.00 T
> ATOM 985 C MOH T 165 -2.738 -9.190 9.232 1.00 0.00 T
> ATOM 986 HA MOH T 165 -2.925 -10.249 9.511 1.00 0.00 T
> ATOM 987 HB MOH T 165 -2.268 -9.165 8.226 1.00 0.00 T
> ATOM 988 HC MOH T 165 -2.011 -8.766 9.957 1.00 0.00 T
> ATOM 989 O MOH T 165 -3.907 -8.430 9.173 1.00 0.00 T
> ATOM 990 H MOH T 165 -4.387 -8.633 9.979 1.00 0.00 T
> ATOM 991 C MOH T 166 0.808 -10.126 1.404 1.00 0.00 T
> ATOM 992 HA MOH T 166 1.424 -10.334 0.502 1.00 0.00 T
> ATOM 993 HB MOH T 166 1.549 -10.196 2.229 1.00 0.00 T
> ATOM 994 HC MOH T 166 0.068 -10.953 1.455 1.00 0.00 T
> ATOM 995 O MOH T 166 0.319 -8.771 1.441 1.00 0.00 T
> ATOM 996 H MOH T 166 -0.169 -8.800 2.267 1.00 0.00 T
> ATOM 997 C MOH T 167 -5.194 9.815 6.267 1.00 0.00 T
> ATOM 998 HA MOH T 167 -5.602 10.706 5.742 1.00 0.00 T
> ATOM 999 HB MOH T 167 -4.102 9.616 6.226 1.00 0.00 T
> ATOM 1000 HC MOH T 167 -5.804 8.925 6.002 1.00 0.00 T
> ATOM 1001 O MOH T 167 -5.267 10.114 7.617 1.00 0.00 T
> ATOM 1002 H MOH T 167 -4.690 9.464 8.024 1.00 0.00 T
> ATOM 1003 C MOH T 168 9.608 5.809 -5.285 1.00 0.00 T
> ATOM 1004 HA MOH T 168 10.123 5.283 -4.453 1.00 0.00 T
> ATOM 1005 HB MOH T 168 10.069 6.819 -5.278 1.00 0.00 T
> ATOM 1006 HC MOH T 168 8.530 5.852 -5.019 1.00 0.00 T
> ATOM 1007 O MOH T 168 9.836 5.252 -6.601 1.00 0.00 T
> ATOM 1008 H MOH T 168 9.617 4.331 -6.445 1.00 0.00 T
> ATOM 1009 C MOH T 169 -6.008 -10.068 11.155 1.00 0.00 T
> ATOM 1010 HA MOH T 169 -6.491 -9.139 10.785 1.00 0.00 T
> ATOM 1011 HB MOH T 169 -5.994 -10.817 10.335 1.00 0.00 T
> ATOM 1012 HC MOH T 169 -6.662 -10.385 11.995 1.00 0.00 T
> ATOM 1013 O MOH T 169 -4.718 -9.752 11.688 1.00 0.00 T
> ATOM 1014 H MOH T 169 -4.969 -9.458 12.567 1.00 0.00 T
> ATOM 1015 C MOH T 170 6.859 7.014 9.339 1.00 0.00 T
> ATOM 1016 HA MOH T 170 6.476 7.252 10.354 1.00 0.00 T
> ATOM 1017 HB MOH T 170 7.752 7.589 9.015 1.00 0.00 T
> ATOM 1018 HC MOH T 170 6.003 7.281 8.684 1.00 0.00 T
> ATOM 1019 O MOH T 170 7.148 5.642 9.309 1.00 0.00 T
> ATOM 1020 H MOH T 170 6.918 5.243 10.152 1.00 0.00 T
> ATOM 1021 C MOH T 171 2.867 -9.653 -5.751 1.00 0.00 T
> ATOM 1022 HA MOH T 171 2.924 -8.549 -5.865 1.00 0.00 T
> ATOM 1023 HB MOH T 171 2.324 -9.899 -4.814 1.00 0.00 T
> ATOM 1024 HC MOH T 171 3.931 -9.920 -5.576 1.00 0.00 T
> ATOM 1025 O MOH T 171 2.205 -10.194 -6.845 1.00 0.00 T
> ATOM 1026 H MOH T 171 2.373 -11.129 -6.706 1.00 0.00 T
> ATOM 1027 C MOH T 172 -5.018 -8.892 -8.643 1.00 0.00 T
> ATOM 1028 HA MOH T 172 -5.900 -8.554 -8.058 1.00 0.00 T
> ATOM 1029 HB MOH T 172 -4.589 -9.778 -8.128 1.00 0.00 T
> ATOM 1030 HC MOH T 172 -4.203 -8.139 -8.686 1.00 0.00 T
> ATOM 1031 O MOH T 172 -5.477 -9.150 -9.963 1.00 0.00 T
> ATOM 1032 H MOH T 172 -6.229 -9.718 -9.780 1.00 0.00 T
> ATOM 1033 C MOH T 173 -0.940 -1.204 -6.296 1.00 0.00 T
> ATOM 1034 HA MOH T 173 -2.044 -1.294 -6.380 1.00 0.00 T
> ATOM 1035 HB MOH T 173 -0.596 -1.330 -7.345 1.00 0.00 T
> ATOM 1036 HC MOH T 173 -0.520 -1.992 -5.634 1.00 0.00 T
> ATOM 1037 O MOH T 173 -0.601 0.081 -5.980 1.00 0.00 T
> ATOM 1038 H MOH T 173 0.352 0.099 -6.096 1.00 0.00 T
> ATOM 1039 C MOH T 174 -0.009 -9.236 -9.134 1.00 0.00 T
> ATOM 1040 HA MOH T 174 0.007 -10.345 -9.073 1.00 0.00 T
> ATOM 1041 HB MOH T 174 -0.552 -8.846 -8.247 1.00 0.00 T
> ATOM 1042 HC MOH T 174 -0.496 -8.922 -10.082 1.00 0.00 T
> ATOM 1043 O MOH T 174 1.343 -8.802 -9.234 1.00 0.00 T
> ATOM 1044 H MOH T 174 1.753 -9.236 -8.482 1.00 0.00 T
> ATOM 1045 C MOH T 175 10.945 9.565 3.584 1.00 0.00 T
> ATOM 1046 HA MOH T 175 11.518 8.938 2.868 1.00 0.00 T
> ATOM 1047 HB MOH T 175 11.642 10.041 4.306 1.00 0.00 T
> ATOM 1048 HC MOH T 175 10.155 8.969 4.088 1.00 0.00 T
> ATOM 1049 O MOH T 175 10.292 10.557 2.812 1.00 0.00 T
> ATOM 1050 H MOH T 175 10.991 10.906 2.253 1.00 0.00 T
> ATOM 1051 C MOH T 176 -6.463 3.076 11.365 1.00 0.00 T
> ATOM 1052 HA MOH T 176 -6.872 2.503 10.505 1.00 0.00 T
> ATOM 1053 HB MOH T 176 -7.348 3.452 11.922 1.00 0.00 T
> ATOM 1054 HC MOH T 176 -6.031 4.013 10.955 1.00 0.00 T
> ATOM 1055 O MOH T 176 -5.322 2.448 12.048 1.00 0.00 T
> ATOM 1056 H MOH T 176 -5.624 1.537 12.045 1.00 0.00 T
> ATOM 1057 C MOH T 177 4.736 11.137 -6.351 1.00 0.00 T
> ATOM 1058 HA MOH T 177 5.063 10.728 -5.371 1.00 0.00 T
> ATOM 1059 HB MOH T 177 4.845 10.389 -7.166 1.00 0.00 T
> ATOM 1060 HC MOH T 177 5.408 11.938 -6.727 1.00 0.00 T
> ATOM 1061 O MOH T 177 3.341 11.379 -6.460 1.00 0.00 T
> ATOM 1062 H MOH T 177 3.010 10.482 -6.376 1.00 0.00 T
> ATOM 1063 C MOH T 178 2.118 -3.233 10.704 1.00 0.00 T
> ATOM 1064 HA MOH T 178 2.396 -4.219 11.134 1.00 0.00 T
> ATOM 1065 HB MOH T 178 1.768 -3.293 9.651 1.00 0.00 T
> ATOM 1066 HC MOH T 178 3.061 -2.665 10.553 1.00 0.00 T
> ATOM 1067 O MOH T 178 1.063 -2.666 11.482 1.00 0.00 T
> ATOM 1068 H MOH T 178 0.205 -2.949 11.158 1.00 0.00 T
> ATOM 1069 C MOH T 179 3.886 5.839 11.008 1.00 0.00 T
> ATOM 1070 HA MOH T 179 4.194 5.895 9.942 1.00 0.00 T
> ATOM 1071 HB MOH T 179 4.757 5.919 11.694 1.00 0.00 T
> ATOM 1072 HC MOH T 179 3.315 4.926 11.279 1.00 0.00 T
> ATOM 1073 O MOH T 179 3.033 6.924 11.186 1.00 0.00 T
> ATOM 1074 H MOH T 179 2.702 6.657 12.046 1.00 0.00 T
> ATOM 1075 C MOH T 180 -0.610 -9.118 -5.390 1.00 0.00 T
> ATOM 1076 HA MOH T 180 0.264 -9.119 -4.705 1.00 0.00 T
> ATOM 1077 HB MOH T 180 -0.125 -9.133 -6.390 1.00 0.00 T
> ATOM 1078 HC MOH T 180 -1.190 -8.180 -5.260 1.00 0.00 T
> ATOM 1079 O MOH T 180 -1.440 -10.228 -5.194 1.00 0.00 T
> ATOM 1080 H MOH T 180 -1.249 -10.838 -5.910 1.00 0.00 T
> ATOM 1081 C MOH T 181 10.812 -3.510 11.278 1.00 0.00 T
> ATOM 1082 HA MOH T 181 11.061 -2.445 11.087 1.00 0.00 T
> ATOM 1083 HB MOH T 181 10.964 -3.791 12.342 1.00 0.00 T
> ATOM 1084 HC MOH T 181 11.379 -4.163 10.581 1.00 0.00 T
> ATOM 1085 O MOH T 181 9.425 -3.607 10.953 1.00 0.00 T
> ATOM 1086 H MOH T 181 9.408 -3.463 10.004 1.00 0.00 T
> ATOM 1087 C MOH T 182 -6.781 5.983 -5.353 1.00 0.00 T
> ATOM 1088 HA MOH T 182 -5.741 5.761 -5.673 1.00 0.00 T
> ATOM 1089 HB MOH T 182 -6.803 6.242 -4.273 1.00 0.00 T
> ATOM 1090 HC MOH T 182 -7.368 5.068 -5.583 1.00 0.00 T
> ATOM 1091 O MOH T 182 -7.241 7.095 -6.039 1.00 0.00 T
> ATOM 1092 H MOH T 182 -8.154 7.105 -5.741 1.00 0.00 T
> ATOM 1093 C MOH T 183 12.055 6.282 10.832 1.00 0.00 T
> ATOM 1094 HA MOH T 183 11.412 5.795 10.068 1.00 0.00 T
> ATOM 1095 HB MOH T 183 12.819 5.514 11.079 1.00 0.00 T
> ATOM 1096 HC MOH T 183 11.398 6.510 11.699 1.00 0.00 T
> ATOM 1097 O MOH T 183 12.758 7.360 10.337 1.00 0.00 T
> ATOM 1098 H MOH T 183 12.084 7.715 9.753 1.00 0.00 T
> ATOM 1099 C MOH T 184 11.059 6.694 -9.169 1.00 0.00 T
> ATOM 1100 HA MOH T 184 10.838 7.158 -8.184 1.00 0.00 T
> ATOM 1101 HB MOH T 184 12.107 6.959 -9.426 1.00 0.00 T
> ATOM 1102 HC MOH T 184 10.362 7.085 -9.941 1.00 0.00 T
> ATOM 1103 O MOH T 184 10.868 5.277 -8.970 1.00 0.00 T
> ATOM 1104 H MOH T 184 10.347 5.334 -8.166 1.00 0.00 T
> ATOM 1105 C MOH T 185 3.521 7.721 -2.423 1.00 0.00 T
> ATOM 1106 HA MOH T 185 3.053 8.592 -2.928 1.00 0.00 T
> ATOM 1107 HB MOH T 185 3.178 6.726 -2.779 1.00 0.00 T
> ATOM 1108 HC MOH T 185 3.523 7.737 -1.312 1.00 0.00 T
> ATOM 1109 O MOH T 185 4.846 7.924 -2.732 1.00 0.00 T
> ATOM 1110 H MOH T 185 4.876 7.727 -3.671 1.00 0.00 T
> ATOM 1111 C MOH T 186 -2.056 -0.804 2.228 1.00 0.00 T
> ATOM 1112 HA MOH T 186 -3.137 -0.965 2.031 1.00 0.00 T
> ATOM 1113 HB MOH T 186 -1.514 -1.499 1.552 1.00 0.00 T
> ATOM 1114 HC MOH T 186 -1.867 -0.964 3.311 1.00 0.00 T
> ATOM 1115 O MOH T 186 -1.688 0.456 1.866 1.00 0.00 T
> ATOM 1116 H MOH T 186 -2.380 0.992 2.260 1.00 0.00 T
> ATOM 1117 C MOH T 187 5.384 -5.249 -0.146 1.00 0.00 T
> ATOM 1118 HA MOH T 187 6.190 -5.302 -0.908 1.00 0.00 T
> ATOM 1119 HB MOH T 187 5.975 -5.545 0.747 1.00 0.00 T
> ATOM 1120 HC MOH T 187 4.507 -5.890 -0.380 1.00 0.00 T
> ATOM 1121 O MOH T 187 5.073 -3.951 0.170 1.00 0.00 T
> ATOM 1122 H MOH T 187 4.358 -3.953 0.811 1.00 0.00 T
> ATOM 1123 C MOH T 188 4.703 0.346 -0.124 1.00 0.00 T
> ATOM 1124 HA MOH T 188 4.434 -0.235 0.783 1.00 0.00 T
> ATOM 1125 HB MOH T 188 4.638 -0.307 -1.021 1.00 0.00 T
> ATOM 1126 HC MOH T 188 5.788 0.580 -0.102 1.00 0.00 T
> ATOM 1127 O MOH T 188 3.777 1.473 -0.272 1.00 0.00 T
> ATOM 1128 H MOH T 188 4.533 2.003 -0.533 1.00 0.00 T
> ATOM 1129 C MOH T 189 4.205 11.521 -3.001 1.00 0.00 T
> ATOM 1130 HA MOH T 189 5.184 12.045 -3.040 1.00 0.00 T
> ATOM 1131 HB MOH T 189 4.401 10.440 -3.167 1.00 0.00 T
> ATOM 1132 HC MOH T 189 3.401 11.943 -3.642 1.00 0.00 T
> ATOM 1133 O MOH T 189 3.806 11.665 -1.685 1.00 0.00 T
> ATOM 1134 H MOH T 189 2.850 11.576 -1.710 1.00 0.00 T
> ATOM 1135 C MOH T 190 -6.993 -5.232 0.576 1.00 0.00 T
> ATOM 1136 HA MOH T 190 -6.868 -4.385 -0.132 1.00 0.00 T
> ATOM 1137 HB MOH T 190 -6.618 -6.112 0.010 1.00 0.00 T
> ATOM 1138 HC MOH T 190 -8.024 -5.307 0.983 1.00 0.00 T
> ATOM 1139 O MOH T 190 -6.001 -5.113 1.566 1.00 0.00 T
> ATOM 1140 H MOH T 190 -5.661 -6.011 1.554 1.00 0.00 T
> ATOM 1141 C MOH T 191 5.442 4.306 -2.019 1.00 0.00 T
> ATOM 1142 HA MOH T 191 4.335 4.226 -1.985 1.00 0.00 T
> ATOM 1143 HB MOH T 191 5.775 5.178 -1.417 1.00 0.00 T
> ATOM 1144 HC MOH T 191 5.906 4.402 -3.024 1.00 0.00 T
> ATOM 1145 O MOH T 191 5.800 3.169 -1.250 1.00 0.00 T
> ATOM 1146 H MOH T 191 6.754 3.189 -1.352 1.00 0.00 T
> ATOM 1147 C MOH T 192 8.681 -4.721 3.354 1.00 0.00 T
> ATOM 1148 HA MOH T 192 9.407 -3.896 3.518 1.00 0.00 T
> ATOM 1149 HB MOH T 192 9.081 -5.638 3.836 1.00 0.00 T
> ATOM 1150 HC MOH T 192 8.505 -4.871 2.267 1.00 0.00 T
> ATOM 1151 O MOH T 192 7.431 -4.336 3.948 1.00 0.00 T
> ATOM 1152 H MOH T 192 7.096 -5.166 4.293 1.00 0.00 T
> ATOM 1153 C MOH T 193 2.792 9.857 9.508 1.00 0.00 T
> ATOM 1154 HA MOH T 193 3.845 9.848 9.154 1.00 0.00 T
> ATOM 1155 HB MOH T 193 2.337 9.022 8.935 1.00 0.00 T
> ATOM 1156 HC MOH T 193 2.294 10.832 9.320 1.00 0.00 T
> ATOM 1157 O MOH T 193 2.791 9.568 10.896 1.00 0.00 T
> ATOM 1158 H MOH T 193 2.849 8.610 10.910 1.00 0.00 T
> ATOM 1159 C MOH T 194 10.542 9.865 -11.008 1.00 0.00 T
> ATOM 1160 HA MOH T 194 10.115 10.875 -11.188 1.00 0.00 T
> ATOM 1161 HB MOH T 194 11.366 9.610 -11.708 1.00 0.00 T
> ATOM 1162 HC MOH T 194 9.716 9.158 -11.236 1.00 0.00 T
> ATOM 1163 O MOH T 194 10.852 9.739 -9.627 1.00 0.00 T
> ATOM 1164 H MOH T 194 11.550 10.382 -9.486 1.00 0.00 T
> ATOM 1165 C MOH T 195 -7.201 9.758 -3.728 1.00 0.00 T
> ATOM 1166 HA MOH T 195 -6.756 8.753 -3.892 1.00 0.00 T
> ATOM 1167 HB MOH T 195 -8.280 9.676 -3.480 1.00 0.00 T
> ATOM 1168 HC MOH T 195 -6.946 10.462 -4.548 1.00 0.00 T
> ATOM 1169 O MOH T 195 -6.672 10.388 -2.545 1.00 0.00 T
> ATOM 1170 H MOH T 195 -7.026 11.280 -2.523 1.00 0.00 T
> ATOM 1171 C MOH T 196 1.999 7.169 4.370 1.00 0.00 T
> ATOM 1172 HA MOH T 196 2.845 6.506 4.087 1.00 0.00 T
> ATOM 1173 HB MOH T 196 2.349 8.202 4.580 1.00 0.00 T
> ATOM 1174 HC MOH T 196 1.527 6.648 5.231 1.00 0.00 T
> ATOM 1175 O MOH T 196 1.018 7.242 3.416 1.00 0.00 T
> ATOM 1176 H MOH T 196 0.729 6.335 3.293 1.00 0.00 T
> ATOM 1177 C MOH T 197 9.746 4.246 3.997 1.00 0.00 T
> ATOM 1178 HA MOH T 197 8.988 3.824 3.303 1.00 0.00 T
> ATOM 1179 HB MOH T 197 10.664 3.625 3.918 1.00 0.00 T
> ATOM 1180 HC MOH T 197 9.330 4.424 5.011 1.00 0.00 T
> ATOM 1181 O MOH T 197 10.198 5.502 3.447 1.00 0.00 T
> ATOM 1182 H MOH T 197 10.856 5.796 4.081 1.00 0.00 T
> ATOM 1183 C MOH T 198 -3.376 -2.502 -8.807 1.00 0.00 T
> ATOM 1184 HA MOH T 198 -4.067 -1.730 -9.208 1.00 0.00 T
> ATOM 1185 HB MOH T 198 -3.389 -2.373 -7.704 1.00 0.00 T
> ATOM 1186 HC MOH T 198 -2.376 -2.270 -9.233 1.00 0.00 T
> ATOM 1187 O MOH T 198 -3.873 -3.805 -9.285 1.00 0.00 T
> ATOM 1188 H MOH T 198 -4.810 -3.811 -9.077 1.00 0.00 T
> ATOM 1189 C MOH T 199 4.613 -11.407 1.519 1.00 0.00 T
> ATOM 1190 HA MOH T 199 4.091 -12.384 1.428 1.00 0.00 T
> ATOM 1191 HB MOH T 199 5.247 -11.265 2.420 1.00 0.00 T
> ATOM 1192 HC MOH T 199 3.782 -10.703 1.738 1.00 0.00 T
> ATOM 1193 O MOH T 199 5.222 -11.193 0.239 1.00 0.00 T
> ATOM 1194 H MOH T 199 4.674 -11.714 -0.352 1.00 0.00 T
> ATOM 1195 C MOH T 200 1.877 1.156 -2.970 1.00 0.00 T
> ATOM 1196 HA MOH T 200 1.854 2.205 -2.605 1.00 0.00 T
> ATOM 1197 HB MOH T 200 2.844 0.861 -3.430 1.00 0.00 T
> ATOM 1198 HC MOH T 200 0.922 1.114 -3.536 1.00 0.00 T
> ATOM 1199 O MOH T 200 1.808 0.469 -1.746 1.00 0.00 T
> ATOM 1200 H MOH T 200 2.488 0.901 -1.224 1.00 0.00 T
> ATOM 1201 C MOH T 201 1.394 -7.152 7.574 1.00 0.00 T
> ATOM 1202 HA MOH T 201 0.334 -7.368 7.323 1.00 0.00 T
> ATOM 1203 HB MOH T 201 1.991 -7.915 7.029 1.00 0.00 T
> ATOM 1204 HC MOH T 201 1.592 -7.336 8.652 1.00 0.00 T
> ATOM 1205 O MOH T 201 1.795 -5.930 7.128 1.00 0.00 T
> ATOM 1206 H MOH T 201 0.966 -5.572 6.803 1.00 0.00 T
> ATOM 1207 C MOH T 202 -3.016 7.150 -4.728 1.00 0.00 T
> ATOM 1208 HA MOH T 202 -3.736 6.840 -5.515 1.00 0.00 T
> ATOM 1209 HB MOH T 202 -2.410 6.273 -4.415 1.00 0.00 T
> ATOM 1210 HC MOH T 202 -3.520 7.557 -3.825 1.00 0.00 T
> ATOM 1211 O MOH T 202 -2.103 8.181 -5.019 1.00 0.00 T
> ATOM 1212 H MOH T 202 -1.719 7.774 -5.799 1.00 0.00 T
> ATOM 1213 C MOH T 203 -4.293 -8.600 0.822 1.00 0.00 T
> ATOM 1214 HA MOH T 203 -3.263 -8.540 1.234 1.00 0.00 T
> ATOM 1215 HB MOH T 203 -4.711 -9.628 0.784 1.00 0.00 T
> ATOM 1216 HC MOH T 203 -4.230 -8.069 -0.152 1.00 0.00 T
> ATOM 1217 O MOH T 203 -5.058 -7.764 1.703 1.00 0.00 T
> ATOM 1218 H MOH T 203 -5.063 -8.248 2.532 1.00 0.00 T
> ATOM 1219 C MOH T 204 -11.244 5.821 6.028 1.00 0.00 T
> ATOM 1220 HA MOH T 204 -11.934 5.723 6.893 1.00 0.00 T
> ATOM 1221 HB MOH T 204 -10.642 4.893 5.924 1.00 0.00 T
> ATOM 1222 HC MOH T 204 -10.500 6.618 6.242 1.00 0.00 T
> ATOM 1223 O MOH T 204 -11.979 6.187 4.889 1.00 0.00 T
> ATOM 1224 H MOH T 204 -11.305 6.399 4.240 1.00 0.00 T
> ATOM 1225 C MOH T 205 1.150 -1.187 -9.535 1.00 0.00 T
> ATOM 1226 HA MOH T 205 0.600 -2.134 -9.349 1.00 0.00 T
> ATOM 1227 HB MOH T 205 2.210 -1.483 -9.683 1.00 0.00 T
> ATOM 1228 HC MOH T 205 1.014 -0.536 -8.644 1.00 0.00 T
> ATOM 1229 O MOH T 205 0.484 -0.664 -10.651 1.00 0.00 T
> ATOM 1230 H MOH T 205 0.860 -1.253 -11.309 1.00 0.00 T
> ATOM 1231 C MOH T 206 -9.793 10.018 4.603 1.00 0.00 T
> ATOM 1232 HA MOH T 206 -10.486 9.180 4.834 1.00 0.00 T
> ATOM 1233 HB MOH T 206 -8.767 9.600 4.521 1.00 0.00 T
> ATOM 1234 HC MOH T 206 -9.814 10.747 5.441 1.00 0.00 T
> ATOM 1235 O MOH T 206 -9.877 10.445 3.239 1.00 0.00 T
> ATOM 1236 H MOH T 206 -8.961 10.596 2.991 1.00 0.00 T
> ATOM 1237 C MOH T 207 -5.643 5.758 7.251 1.00 0.00 T
> ATOM 1238 HA MOH T 207 -5.145 5.691 8.242 1.00 0.00 T
> ATOM 1239 HB MOH T 207 -5.576 6.849 7.052 1.00 0.00 T
> ATOM 1240 HC MOH T 207 -6.667 5.339 7.356 1.00 0.00 T
> ATOM 1241 O MOH T 207 -4.947 5.117 6.189 1.00 0.00 T
> ATOM 1242 H MOH T 207 -4.060 5.464 6.315 1.00 0.00 T
> ATOM 1243 C MOH T 208 11.993 -0.426 -1.198 1.00 0.00 T
> ATOM 1244 HA MOH T 208 13.003 -0.828 -0.969 1.00 0.00 T
> ATOM 1245 HB MOH T 208 11.322 -1.278 -1.439 1.00 0.00 T
> ATOM 1246 HC MOH T 208 12.165 0.288 -2.031 1.00 0.00 T
> ATOM 1247 O MOH T 208 11.586 0.261 -0.063 1.00 0.00 T
> ATOM 1248 H MOH T 208 12.319 0.859 0.100 1.00 0.00 T
> ATOM 1249 C MOH T 209 4.931 -5.037 7.282 1.00 0.00 T
> ATOM 1250 HA MOH T 209 4.201 -4.744 8.067 1.00 0.00 T
> ATOM 1251 HB MOH T 209 5.778 -5.603 7.727 1.00 0.00 T
> ATOM 1252 HC MOH T 209 5.289 -4.112 6.782 1.00 0.00 T
> ATOM 1253 O MOH T 209 4.257 -5.931 6.414 1.00 0.00 T
> ATOM 1254 H MOH T 209 3.336 -5.990 6.675 1.00 0.00 T
> ATOM 1255 C MOH T 210 1.425 -5.108 -5.808 1.00 0.00 T
> ATOM 1256 HA MOH T 210 1.108 -5.668 -6.714 1.00 0.00 T
> ATOM 1257 HB MOH T 210 0.854 -4.155 -5.837 1.00 0.00 T
> ATOM 1258 HC MOH T 210 2.524 -4.946 -5.796 1.00 0.00 T
> ATOM 1259 O MOH T 210 1.021 -5.731 -4.660 1.00 0.00 T
> ATOM 1260 H MOH T 210 0.085 -5.825 -4.852 1.00 0.00 T
> ATOM 1261 C MOH T 211 -0.997 -2.801 6.985 1.00 0.00 T
> ATOM 1262 HA MOH T 211 -0.158 -2.123 7.251 1.00 0.00 T
> ATOM 1263 HB MOH T 211 -1.544 -2.453 6.084 1.00 0.00 T
> ATOM 1264 HC MOH T 211 -1.688 -2.780 7.855 1.00 0.00 T
> ATOM 1265 O MOH T 211 -0.628 -4.108 6.787 1.00 0.00 T
> ATOM 1266 H MOH T 211 -1.187 -4.395 6.061 1.00 0.00 T
> ATOM 1267 C MOH T 212 -2.476 11.921 0.272 1.00 0.00 T
> ATOM 1268 HA MOH T 212 -3.266 12.621 -0.075 1.00 0.00 T
> ATOM 1269 HB MOH T 212 -2.902 10.910 0.103 1.00 0.00 T
> ATOM 1270 HC MOH T 212 -2.182 12.159 1.316 1.00 0.00 T
> ATOM 1271 O MOH T 212 -1.443 12.063 -0.655 1.00 0.00 T
> ATOM 1272 H MOH T 212 -1.880 12.178 -1.502 1.00 0.00 T
> ATOM 1273 C MOH T 213 -0.863 11.183 11.339 1.00 0.00 T
> ATOM 1274 HA MOH T 213 -1.895 11.567 11.193 1.00 0.00 T
> ATOM 1275 HB MOH T 213 -0.309 11.185 10.376 1.00 0.00 T
> ATOM 1276 HC MOH T 213 -1.026 10.123 11.630 1.00 0.00 T
> ATOM 1277 O MOH T 213 -0.466 12.184 12.291 1.00 0.00 T
> ATOM 1278 H MOH T 213 0.430 11.934 12.526 1.00 0.00 T
> ATOM 1279 C MOH T 214 -8.426 -4.299 11.187 1.00 0.00 T
> ATOM 1280 HA MOH T 214 -8.698 -5.376 11.212 1.00 0.00 T
> ATOM 1281 HB MOH T 214 -7.754 -4.194 10.309 1.00 0.00 T
> ATOM 1282 HC MOH T 214 -7.937 -4.057 12.155 1.00 0.00 T
> ATOM 1283 O MOH T 214 -9.524 -3.457 10.820 1.00 0.00 T
> ATOM 1284 H MOH T 214 -9.775 -3.784 9.953 1.00 0.00 T
> ATOM 1285 C MOH T 215 8.294 2.722 -7.860 1.00 0.00 T
> ATOM 1286 HA MOH T 215 7.290 3.137 -8.094 1.00 0.00 T
> ATOM 1287 HB MOH T 215 9.156 3.300 -8.255 1.00 0.00 T
> ATOM 1288 HC MOH T 215 8.373 1.648 -8.133 1.00 0.00 T
> ATOM 1289 O MOH T 215 8.439 2.867 -6.465 1.00 0.00 T
> ATOM 1290 H MOH T 215 7.739 2.279 -6.172 1.00 0.00 T
> ATOM 1291 K POT T 216 0.000 0.000 0.000 1.00 0.00 T
> END
>