Re: AMBER: tleap BUG to write a pdb file if atom name contains 4 chars.

From: Christophe Guilbert <cguilbert.picasso.ucsf.edu>
Date: Wed, 05 Jul 2006 16:55:49 -0700

Sorry for not being more explicit Dac.

Yes this is true that my initial pdb is not exactly "standatly" formated
pdb, nevertheless antechamber/tleap reads it without warning (I could
see) and the final pdb has some mistake in some atoms type.

I am using antechamber 1.25 and tleap (Amber 8)
Here are my commands:

antechamber -nc -5 -rn lig -i liga_regul.pdb -fi pdb -o lig_bcc.mol2 -fo
mol2 -c bcc -j 4 -at gaff -pf y
parmchk -i lig_bcc.mol2 -f mol2 -o lig_bcc.frcmod

leap.inp is the following:
verbosity 1
source leaprc.gaff
mods = LoadAmberParams lig_bcc.frcmod
LIG = loadMol2 lig_bcc.mol2
saveAmberParm LIG lig_bcc.prmtop lig_bcc.prmcrd
savePdb LIG liga_leap.pdb
quit

Now follow some of the H atom type like "HN22" in my original pdb file
"liga_regul.pdb" line 9.
This atom type name is correctly defined in "lig_bcc.mol2" (output of
Antechamber) line 15.
the problem is in "liga_leap.pdb" (output of Tleap) , there is no atom
type "HN22" anymore but it is called "2HN2" line 7

Why I say its a bug ?, if you look at "lig_bcc.prmtop" line 13, it is
define as "HN22" instead of "2HN2" as defined in the "liga_leap.pdb"
pdb file.

Thanks
Chris

David A. Case wrote:

>On Thu, Jun 29, 2006, Christophe Guilbert wrote:
>
>
>
>>Here is small bug that I found when you try to write a pdb file using tleap
>>in amber 8.0 the bug concerns some formatting problem when the pdb file
>>contain 4 letters atom name. when you run a ligand (see attachment ) with
>>antechamber -> parmcheck -> tleap , tleap does not write the pdb file
>>correctly , atom which has 4 characters names (in this example) are not
>>interpreted correctly and named differently in the pdb file by tleap.
>>
>>
>
>I don't see any bug. You don't say what the output from tleap was, or what
>you thought the error was.
>
>Note that the liga_regul.pdb file you used as input does not conform to pdb
>standards, which state that the two character element name must be
>right-justified in columns 13-14. Antechamber still reads it OK, but when
>tleap writes out the pdb file, it follows the Brookhaven standard.
>
>Thus, if you have "HN21" in columns 13-16 of your pdb file, tleap correctly
>translates this to "1HN2" as required by pdb syntax.
>
>If you want to keep the original names, you can use ambpdb with the -aatm
>flag -- see the ambpdb section of the manual (p. 284 for Amber 9) for a fuller
>discussion of atom names in pdb files.
>
>....regards...dac
>
>-----------------------------------------------------------------------
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>
>
>


-- 
--------------------------------------------------------------------------
Christophe Guilbert, Ph.D.
Mission Bay Genentech Hall
UCSF, Department of Pharmaceutical Chemistry
600 16th Street, Suite # S-126-D
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for UPS/Fed Ex/DHL, change the zip code of 94107 for physical deliveries of package
Office      : 415-476-0707
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Email: cguilbert.picasso.ucsf.edu
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        - Sun Microsystems


verbosity 1
source leaprc.gaff
mods = LoadAmberParams lig_bcc.frcmod
LIG = loadMol2 lig_bcc.mol2
saveAmberParm LIG lig_bcc.prmtop lig_bcc.prmcrd
savePdb LIG liga_leap.pdb
quit


log started: Wed Jul 5 16:22:17 2006

Log file: ./leap.log
>> #
>> # ----- leaprc for loading the general Amber Force field.
>> # This file is mostly for use with Antechamber
>> #
>> # load atom type hybridizations
>> #
>> addAtomTypes {
>> { "h1" "H" "sp3" }
>> { "h2" "H" "sp3" }
>> { "h3" "H" "sp3" }
>> { "h4" "H" "sp3" }
>> { "h5" "H" "sp3" }
>> { "ha" "H" "sp3" }
>> { "hc" "H" "sp3" }
>> { "hn" "H" "sp3" }
>> { "ho" "H" "sp3" }
>> { "hp" "H" "sp3" }
>> { "hs" "H" "sp3" }
>> { "hw" "H" "sp3" }
>> { "hx" "H" "sp3" }
>> { "o" "O" "sp2" }
>> { "o2" "O" "sp2" }
>> { "oh" "O" "sp3" }
>> { "os" "O" "sp3" }
>> { "ow" "O" "sp3" }
>> { "c" "C" "sp2" }
>> { "c1" "C" "sp2" }
>> { "c2" "C" "sp2" }
>> { "c3" "C" "sp3" }
>> { "ca" "C" "sp2" }
>> { "cc" "C" "sp2" }
>> { "cd" "C" "sp2" }
>> { "ce" "C" "sp2" }
>> { "cf" "C" "sp2" }
>> { "cg" "C" "sp2" }
>> { "ch" "C" "sp2" }
>> { "cp" "C" "sp2" }
>> { "cq" "C" "sp2" }
>> { "cu" "C" "sp2" }
>> { "cv" "C" "sp2" }
>> { "cx" "C" "sp2" }
>> { "cy" "C" "sp2" }
>> { "n" "N" "sp2" }
>> { "n1" "N" "sp2" }
>> { "n2" "N" "sp2" }
>> { "n3" "N" "sp3" }
>> { "n4" "N" "sp3" }
>> { "na" "N" "sp2" }
>> { "nb" "N" "sp2" }
>> { "nc" "N" "sp2" }
>> { "nd" "N" "sp2" }
>> { "ne" "N" "sp2" }
>> { "nf" "N" "sp2" }
>> { "nh" "N" "sp2" }
>> { "no" "N" "sp2" }
>> { "s" "S" "sp2" }
>> { "s2" "S" "sp2" }
>> { "s3" "S" "sp3" }
>> { "s4" "S" "sp3" }
>> { "s6" "S" "sp3" }
>> { "sh" "S" "sp3" }
>> { "ss" "S" "sp3" }
>> { "sx" "S" "sp3" }
>> { "sy" "S" "sp3" }
>> { "p2" "P" "sp2" }
>> { "p3" "P" "sp3" }
>> { "p4" "P" "sp3" }
>> { "p5" "P" "sp3" }
>> { "pb" "P" "sp3" }
>> { "pd" "P" "sp3" }
>> { "px" "P" "sp3" }
>> { "py" "P" "sp3" }
>> { "f" "F" "sp3" }
>> { "cl" "Cl" "sp3" }
>> { "br" "Br" "sp3" }
>> { "i" "I" "sp3" }
>> }
>> #
>> # Load the general force field parameter set.
>> #
>> gaff = loadamberparams gaff.dat
Loading parameters: /data/warhol/share/antechamber-1.25/dat/leap/parm/gaff.dat
Reading title:
AMBER General Force Field for organic mol., add. info. at the end (June, 2003)
>
> mods = LoadAmberParams lig_bcc.frcmod
Loading parameters: ./lig_bcc.frcmod
Reading force field modification type file (frcmod)
Reading title:
remark goes here
> LIG = loadMol2 lig_bcc.mol2
Loading Mol2 file: ./lig_bcc.mol2
Reading MOLECULE named lig
> saveAmberParm LIG lig_bcc.prmtop lig_bcc.prmcrd
Checking Unit.
WARNING: The unperturbed charge of the unit: -5.000000 is not zero.

 -- ignoring the warning.

Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
Building improper torsion parameters.
 total 0 improper torsions applied
Building H-Bond parameters.
Not Marking per-residue atom chain types.
Marking per-residue atom chain types.
  (Residues lacking connect0/connect1 -
   these don't have chain types marked:

        res total affected

        lig 1
  )
 (no restraints)
> savePdb LIG liga_leap.pdb
Writing pdb file: liga_leap.pdb
> quit
        Quit
log started: Wed Jul 5 16:31:36 2006

Log file: ./leap.log
>> #
>> # ----- leaprc for loading the general Amber Force field.
>> # This file is mostly for use with Antechamber
>> #
>> # load atom type hybridizations
>> #
>> addAtomTypes {
>> { "h1" "H" "sp3" }
>> { "h2" "H" "sp3" }
>> { "h3" "H" "sp3" }
>> { "h4" "H" "sp3" }
>> { "h5" "H" "sp3" }
>> { "ha" "H" "sp3" }
>> { "hc" "H" "sp3" }
>> { "hn" "H" "sp3" }
>> { "ho" "H" "sp3" }
>> { "hp" "H" "sp3" }
>> { "hs" "H" "sp3" }
>> { "hw" "H" "sp3" }
>> { "hx" "H" "sp3" }
>> { "o" "O" "sp2" }
>> { "o2" "O" "sp2" }
>> { "oh" "O" "sp3" }
>> { "os" "O" "sp3" }
>> { "ow" "O" "sp3" }
>> { "c" "C" "sp2" }
>> { "c1" "C" "sp2" }
>> { "c2" "C" "sp2" }
>> { "c3" "C" "sp3" }
>> { "ca" "C" "sp2" }
>> { "cc" "C" "sp2" }
>> { "cd" "C" "sp2" }
>> { "ce" "C" "sp2" }
>> { "cf" "C" "sp2" }
>> { "cg" "C" "sp2" }
>> { "ch" "C" "sp2" }
>> { "cp" "C" "sp2" }
>> { "cq" "C" "sp2" }
>> { "cu" "C" "sp2" }
>> { "cv" "C" "sp2" }
>> { "cx" "C" "sp2" }
>> { "cy" "C" "sp2" }
>> { "n" "N" "sp2" }
>> { "n1" "N" "sp2" }
>> { "n2" "N" "sp2" }
>> { "n3" "N" "sp3" }
>> { "n4" "N" "sp3" }
>> { "na" "N" "sp2" }
>> { "nb" "N" "sp2" }
>> { "nc" "N" "sp2" }
>> { "nd" "N" "sp2" }
>> { "ne" "N" "sp2" }
>> { "nf" "N" "sp2" }
>> { "nh" "N" "sp2" }
>> { "no" "N" "sp2" }
>> { "s" "S" "sp2" }
>> { "s2" "S" "sp2" }
>> { "s3" "S" "sp3" }
>> { "s4" "S" "sp3" }
>> { "s6" "S" "sp3" }
>> { "sh" "S" "sp3" }
>> { "ss" "S" "sp3" }
>> { "sx" "S" "sp3" }
>> { "sy" "S" "sp3" }
>> { "p2" "P" "sp2" }
>> { "p3" "P" "sp3" }
>> { "p4" "P" "sp3" }
>> { "p5" "P" "sp3" }
>> { "pb" "P" "sp3" }
>> { "pd" "P" "sp3" }
>> { "px" "P" "sp3" }
>> { "py" "P" "sp3" }
>> { "f" "F" "sp3" }
>> { "cl" "Cl" "sp3" }
>> { "br" "Br" "sp3" }
>> { "i" "I" "sp3" }
>> }
>> #
>> # Load the general force field parameter set.
>> #
>> gaff = loadamberparams gaff.dat
Loading parameters: /data/warhol/share/antechamber-1.25/dat/leap/parm/gaff.dat
Reading title:
AMBER General Force Field for organic mol., add. info. at the end (June, 2003)
>
> mods = LoadAmberParams lig_bcc.frcmod
Loading parameters: ./lig_bcc.frcmod
Reading force field modification type file (frcmod)
Reading title:
remark goes here
> LIG = loadMol2 lig_bcc.mol2
Loading Mol2 file: ./lig_bcc.mol2
Reading MOLECULE named lig
> saveAmberParm LIG lig_bcc.prmtop lig_bcc.prmcrd
Checking Unit.
WARNING: The unperturbed charge of the unit: -5.000000 is not zero.

 -- ignoring the warning.

Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
Building improper torsion parameters.
 total 0 improper torsions applied
Building H-Bond parameters.
Not Marking per-residue atom chain types.
Marking per-residue atom chain types.
  (Residues lacking connect0/connect1 -
   these don't have chain types marked:

        res total affected

        lig 1
  )
 (no restraints)
> savePdb LIG liga_leap.pdb
Writing pdb file: liga_leap.pdb
> quit
        Quit


-I: Adding /data/warhol/share/antechamber-1.25/dat/leap/prep to search path.
-I: Adding /data/warhol/share/antechamber-1.25/dat/leap/lib to search path.
-I: Adding /data/warhol/share/antechamber-1.25/dat/leap/parm to search path.
-I: Adding /data/warhol/share/antechamber-1.25/dat/leap/cmd to search path.
-f: Source leap.inp.

Welcome to LEaP!
(no leaprc in search path)
Sourcing: ./leap.inp
----- Source: /data/warhol/share/antechamber-1.25/dat/leap/cmd/leaprc.gaff
----- Source of /data/warhol/share/antechamber-1.25/dat/leap/cmd/leaprc.gaff done
Log file: ./leap.log
Loading parameters: /data/warhol/share/antechamber-1.25/dat/leap/parm/gaff.dat
Reading title:
AMBER General Force Field for organic mol., add. info. at the end (June, 2003)
Loading parameters: ./lig_bcc.frcmod
Reading force field modification type file (frcmod)
Reading title:
remark goes here
Loading Mol2 file: ./lig_bcc.mol2
Reading MOLECULE named lig
Checking Unit.
WARNING: The unperturbed charge of the unit: -5.000000 is not zero.

 -- ignoring the warning.

Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
Building improper torsion parameters.
 total 0 improper torsions applied
Building H-Bond parameters.
Not Marking per-residue atom chain types.
Marking per-residue atom chain types.
  (Residues lacking connect0/connect1 -
   these don't have chain types marked:

        res total affected

        lig 1
  )
 (no restraints)
Writing pdb file: liga_leap.pdb
        Quit


remark goes here
MASS

BOND

ANGLE

DIHE

IMPROPER

NONBON





.<TRIPOS>MOLECULE
lig
   92 95 1 0 0
SMALL
bcc


.<TRIPOS>ATOM
      1 C1 1.9800 -0.8790 43.9990 c3 1 lig 0.4593
      2 O1 1.7640 -2.2970 44.2130 os 1 lig -0.5178
      3 C2 3.3160 -0.4070 44.6850 c3 1 lig -0.6210
      4 N2 4.4410 -1.3420 44.5370 n4 1 lig -1.1753
      5 H6 4.6350 -1.4880 43.5580 hn 1 lig 0.3529
      6 HN21 5.2560 -0.9820 45.0110 hn 1 lig 0.3165
      7 HN22 4.2260 -2.2170 44.9920 hn 1 lig 0.3395
      8 H2 3.6040 0.5590 44.2330 hx 1 lig 0.0507
      9 C3 3.1310 -0.1920 46.1990 c3 1 lig 0.2895
     10 O3 4.2580 0.4810 46.7560 oh 1 lig -0.6568
     11 HO3 4.2980 1.3360 46.3200 ho 1 lig 0.3737
     12 H3 3.0440 -1.1880 46.6490 h1 1 lig -0.0074
     13 C4 1.8580 0.6170 46.4900 c3 1 lig 0.1075
     14 O4 1.7270 0.8430 47.8900 oh 1 lig -0.6774
     15 HO4 1.6440 -0.0260 48.2910 ho 1 lig 0.4363
     16 H4 1.9660 1.5640 45.9450 h1 1 lig 0.0139
     17 C5 0.6180 -0.0770 45.8840 c3 1 lig 0.0695
     18 C6 -0.6990 0.6520 46.1450 c3 1 lig 0.2965
     19 O6 -1.0350 0.6300 47.5260 oh 1 lig -1.0617
     20 HO6 -1.1060 -0.2970 47.7670 ho 1 lig 0.3305
     21 H61 -1.5030 0.1790 45.5550 h1 1 lig -0.1059
     22 H62 -0.6390 1.6910 45.7970 h1 1 lig -0.1179
     23 H5 0.5190 -1.1120 46.2440 h1 1 lig 0.0105
     24 O5 0.8220 -0.1270 44.4560 os 1 lig -0.4666
     25 H1 2.0090 -0.6590 42.9210 h2 1 lig 0.0388
     26 C7 0.2340 -5.6030 41.9910 c3 1 lig 0.1414
     27 N1 -0.5220 -6.5150 41.1210 n4 1 lig -1.1116
     28 H8 -0.9790 -7.2190 41.6790 hn 1 lig -0.7952
     29 HN11 -1.1980 -5.9960 40.5790 hn 1 lig 0.3486
     30 HN12 0.0970 -6.9430 40.4460 hn 1 lig 0.3557
     31 C10 1.0020 -4.5150 41.1810 c3 1 lig 0.1249
     32 O2 1.9150 -5.1240 40.2710 oh 1 lig -0.5978
     33 HO2 2.5300 -5.6270 40.8100 ho 1 lig 0.3864
     34 H11 0.2770 -3.9180 40.5900 h1 1 lig 0.0985
     35 C13 1.8040 -3.5700 42.1230 c3 1 lig 0.1007
     36 O8 2.3580 -2.4800 41.3280 os 1 lig -0.4166
     37 H14 2.6090 -4.1660 42.5970 h1 1 lig 0.0407
     38 C16 0.9110 -2.9800 43.2630 c3 1 lig 0.1179
     39 H17 0.1840 -2.2740 42.8090 h1 1 lig 0.0581
     40 C19 0.1050 -4.0760 44.0310 c3 1 lig 0.1508
     41 N5 -0.7980 -3.4840 45.0280 n4 1 lig -1.0991
     42 H7 -1.2870 -4.2140 45.5220 hn 1 lig 0.0529
     43 HN51 -0.2740 -2.9080 45.6720 hn 1 lig 0.3792
     44 HN52 -1.4510 -2.8600 44.5770 hn 1 lig 0.3348
     45 H24 0.8170 -4.7280 44.5730 hx 1 lig 0.0384
     46 C22 -0.7100 -4.9490 43.0420 c3 1 lig -0.0708
     47 H20 -1.3020 -5.7250 43.5610 hc 1 lig 0.0387
     48 H22 -1.4760 -4.3040 42.5710 hc 1 lig 0.0445
     49 H26 0.9750 -6.2230 42.5320 hx 1 lig 0.0027
     50 C8 3.8050 -2.2640 41.2910 c3 1 lig 0.2878
     51 C11 4.2580 -2.2090 39.8200 c3 1 lig 0.0584
     52 O13 5.6280 -2.5790 39.6920 oh 1 lig -0.5711
     53 H29 5.6790 -3.5010 39.9530 ho 1 lig 0.3826
     54 H12 3.6380 -2.8450 39.1610 h1 1 lig 0.0517
     55 C14 4.0320 -0.7130 39.5540 c3 1 lig 0.1513
     56 H15 2.9320 -0.5430 39.5340 h1 1 lig 0.0798
     57 C17 4.5760 -0.0720 40.8200 c3 1 lig 0.0749
     58 C20 4.0650 1.3460 41.1060 c3 1 lig 0.1340
     59 O11 4.6930 1.8650 42.2690 oh 1 lig -0.6385
     60 HO5 5.6270 1.6710 42.1730 ho 1 lig 0.4024
     61 H51 2.9660 1.3560 41.2380 h1 1 lig 0.0425
     62 H52 4.2900 2.0060 40.2510 h1 1 lig 0.1105
     63 H18 5.6840 -0.0650 40.8010 h1 1 lig 0.0574
     64 O9 4.1310 -0.9690 41.8260 os 1 lig -0.4185
     65 H27 4.3300 -3.0100 41.9160 h2 1 lig 0.0850
     66 C9 2.4950 2.6990 36.0170 c3 1 lig 0.0924
     67 O7 3.2120 3.8370 36.4920 oh 1 lig -0.6607
     68 HO1 3.8940 3.4960 37.0750 ho 1 lig 0.4202
     69 C12 3.4670 1.7620 35.2470 c3 1 lig 0.2890
     70 O14 2.6960 0.8460 34.4730 oh 1 lig -0.7286
     71 H30 2.1340 1.3830 33.9110 ho 1 lig 0.3809
     72 H13 4.0350 2.3850 34.5380 h1 1 lig -0.0229
     73 C15 4.4640 0.9520 36.1390 c3 1 lig -0.6325
     74 N3 5.6540 1.7610 36.4390 n4 1 lig -1.1932
     75 H10 5.3880 2.5760 36.9690 hn 1 lig 0.3671
     76 HN31 6.3290 1.2080 36.9490 hn 1 lig 0.3348
     77 HN32 6.1160 2.0290 35.5820 hn 1 lig 0.3216
     78 H16 4.7830 0.0660 35.5660 hx 1 lig 0.0547
     79 C18 3.7780 0.3970 37.4150 c3 1 lig 0.4752
     80 O10 4.6970 -0.1750 38.3780 os 1 lig -0.4101
     81 H19 3.1620 -0.4470 37.0960 h2 1 lig -0.0718
     82 O12 2.9390 1.4290 38.0350 os 1 lig -0.5073
     83 C21 1.8580 1.9320 37.2030 c3 1 lig 0.3138
     84 C23 0.8710 2.7750 38.0320 c3 1 lig -0.6700
     85 N6 0.2440 2.0090 39.1190 n4 1 lig -1.1865
     86 H9 0.9530 1.6620 39.7450 hn 1 lig 0.3649
     87 HN61 -0.2980 1.2470 38.7370 hn 1 lig 0.3389
     88 HN62 -0.4170 2.5900 39.6150 hn 1 lig 0.3099
     89 H21 1.3950 3.6450 38.4550 hx 1 lig 0.0163
     90 H23 0.0770 3.1830 37.3800 hx 1 lig -0.0041
     91 H25 1.2890 1.0780 36.7890 h1 1 lig -0.0768
     92 H28 1.7040 3.0540 35.3310 h1 1 lig -0.0070
.<TRIPOS>BOND
     1 1 2 1
     2 1 3 1
     3 1 24 1
     4 1 25 1
     5 2 38 1
     6 3 4 1
     7 3 8 1
     8 3 9 1
     9 4 5 1
    10 4 6 1
    11 4 7 1
    12 9 10 1
    13 9 12 1
    14 9 13 1
    15 10 11 1
    16 13 14 1
    17 13 16 1
    18 13 17 1
    19 14 15 1
    20 17 18 1
    21 17 23 1
    22 17 24 1
    23 18 19 1
    24 18 21 1
    25 18 22 1
    26 19 20 1
    27 26 27 1
    28 26 31 1
    29 26 46 1
    30 26 49 1
    31 27 28 1
    32 27 29 1
    33 27 30 1
    34 31 32 1
    35 31 34 1
    36 31 35 1
    37 32 33 1
    38 35 36 1
    39 35 37 1
    40 35 38 1
    41 36 50 1
    42 38 39 1
    43 38 40 1
    44 40 41 1
    45 40 45 1
    46 40 46 1
    47 41 42 1
    48 41 43 1
    49 41 44 1
    50 46 47 1
    51 46 48 1
    52 50 51 1
    53 50 64 1
    54 50 65 1
    55 51 52 1
    56 51 54 1
    57 51 55 1
    58 52 53 1
    59 55 56 1
    60 55 57 1
    61 55 80 1
    62 57 58 1
    63 57 63 1
    64 57 64 1
    65 58 59 1
    66 58 61 1
    67 58 62 1
    68 59 60 1
    69 66 67 1
    70 66 69 1
    71 66 83 1
    72 66 92 1
    73 67 68 1
    74 69 70 1
    75 69 72 1
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    77 70 71 1
    78 73 74 1
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    90 84 85 1
    91 84 89 1
    92 84 90 1
    93 85 86 1
    94 85 87 1
    95 85 88 1
.<TRIPOS>SUBSTRUCTURE
     1 lig 1 TEMP 0 **** **** 0 ROOT


lig
    92
   1.9800000 -0.8790000 43.9990000 1.7640000 -2.2970000 44.2130000
   3.3160000 -0.4070000 44.6850000 4.4410000 -1.3420000 44.5370000
   4.6350000 -1.4880000 43.5580000 5.2560000 -0.9820000 45.0110000
   4.2260000 -2.2170000 44.9920000 3.6040000 0.5590000 44.2330000
   3.1310000 -0.1920000 46.1990000 4.2580000 0.4810000 46.7560000
   4.2980000 1.3360000 46.3200000 3.0440000 -1.1880000 46.6490000
   1.8580000 0.6170000 46.4900000 1.7270000 0.8430000 47.8900000
   1.6440000 -0.0260000 48.2910000 1.9660000 1.5640000 45.9450000
   0.6180000 -0.0770000 45.8840000 -0.6990000 0.6520000 46.1450000
  -1.0350000 0.6300000 47.5260000 -1.1060000 -0.2970000 47.7670000
  -1.5030000 0.1790000 45.5550000 -0.6390000 1.6910000 45.7970000
   0.5190000 -1.1120000 46.2440000 0.8220000 -0.1270000 44.4560000
   2.0090000 -0.6590000 42.9210000 0.2340000 -5.6030000 41.9910000
  -0.5220000 -6.5150000 41.1210000 -0.9790000 -7.2190000 41.6790000
  -1.1980000 -5.9960000 40.5790000 0.0970000 -6.9430000 40.4460000
   1.0020000 -4.5150000 41.1810000 1.9150000 -5.1240000 40.2710000
   2.5300000 -5.6270000 40.8100000 0.2770000 -3.9180000 40.5900000
   1.8040000 -3.5700000 42.1230000 2.3580000 -2.4800000 41.3280000
   2.6090000 -4.1660000 42.5970000 0.9110000 -2.9800000 43.2630000
   0.1840000 -2.2740000 42.8090000 0.1050000 -4.0760000 44.0310000
  -0.7980000 -3.4840000 45.0280000 -1.2870000 -4.2140000 45.5220000
  -0.2740000 -2.9080000 45.6720000 -1.4510000 -2.8600000 44.5770000
   0.8170000 -4.7280000 44.5730000 -0.7100000 -4.9490000 43.0420000
  -1.3020000 -5.7250000 43.5610000 -1.4760000 -4.3040000 42.5710000
   0.9750000 -6.2230000 42.5320000 3.8050000 -2.2640000 41.2910000
   4.2580000 -2.2090000 39.8200000 5.6280000 -2.5790000 39.6920000
   5.6790000 -3.5010000 39.9530000 3.6380000 -2.8450000 39.1610000
   4.0320000 -0.7130000 39.5540000 2.9320000 -0.5430000 39.5340000
   4.5760000 -0.0720000 40.8200000 4.0650000 1.3460000 41.1060000
   4.6930000 1.8650000 42.2690000 5.6270000 1.6710000 42.1730000
   2.9660000 1.3560000 41.2380000 4.2900000 2.0060000 40.2510000
   5.6840000 -0.0650000 40.8010000 4.1310000 -0.9690000 41.8260000
   4.3300000 -3.0100000 41.9160000 2.4950000 2.6990000 36.0170000
   3.2120000 3.8370000 36.4920000 3.8940000 3.4960000 37.0750000
   3.4670000 1.7620000 35.2470000 2.6960000 0.8460000 34.4730000
   2.1340000 1.3830000 33.9110000 4.0350000 2.3850000 34.5380000
   4.4640000 0.9520000 36.1390000 5.6540000 1.7610000 36.4390000
   5.3880000 2.5760000 36.9690000 6.3290000 1.2080000 36.9490000
   6.1160000 2.0290000 35.5820000 4.7830000 0.0660000 35.5660000
   3.7780000 0.3970000 37.4150000 4.6970000 -0.1750000 38.3780000
   3.1620000 -0.4470000 37.0960000 2.9390000 1.4290000 38.0350000
   1.8580000 1.9320000 37.2030000 0.8710000 2.7750000 38.0320000
   0.2440000 2.0090000 39.1190000 0.9530000 1.6620000 39.7450000
  -0.2980000 1.2470000 38.7370000 -0.4170000 2.5900000 39.6150000
   1.3950000 3.6450000 38.4550000 0.0770000 3.1830000 37.3800000
   1.2890000 1.0780000 36.7890000 1.7040000 3.0540000 35.3310000


%VERSION VERSION_STAMP = V0001.000 DATE = 07/05/06 16:31:36
%FLAG TITLE
%FORMAT(20a4)
lig
%FLAG POINTERS
%FORMAT(10I8)
      92 10 50 45 115 67 205 164 0 0
     551 1 45 67 164 10 20 15 10 0
       0 0 0 0 0 0 0 0 92 0
       0
%FLAG ATOM_NAME
%FORMAT(20a4)
C1 O1 C2 N2 H6 HN21HN22H2 C3 O3 HO3 H3 C4 O4 HO4 H4 C5 C6 O6 HO6
H61 H62 H5 O5 H1 C7 N1 H8 HN11HN12C10 O2 HO2 H11 C13 O8 H14 C16 H17 C19
N5 H7 HN51HN52H24 C22 H20 H22 H26 C8 C11 O13 H29 H12 C14 H15 C17 C20 O11 HO5
H51 H52 H18 O9 H27 C9 O7 HO1 C12 O14 H30 H13 C15 N3 H10 HN31HN32H16 C18 O10
H19 O12 C21 C23 N6 H9 HN61HN62H21 H23 H25 H28
%FLAG CHARGE
%FORMAT(5E16.8)
  8.36950239E+00 -9.43550694E+00 -1.13160483E+01 -2.14166692E+01 6.43064967E+00
  5.76735795E+00 6.18647085E+00 9.23870610E-01 5.27535585E+00 -1.19684066E+01
  6.80967351E+00 -1.34845020E-01 1.95889725E+00 -1.23437860E+01 7.95038949E+00
  2.53289970E-01 1.26644985E+00 5.40291195E+00 -1.93466159E+01 6.02247015E+00
 -1.92974157E+00 -2.14840917E+00 1.91334150E-01 -8.50252518E+00 7.07025240E-01
  2.57663322E+00 -2.02559087E+01 -1.44903730E+01 6.35229378E+00 6.48167211E+00
  2.27596527E+00 -1.08932909E+01 7.04109672E+00 1.79489655E+00 1.83498561E+00
 -7.59141018E+00 7.41647610E-01 2.14840917E+00 1.05871563E+00 2.74792284E+00
 -2.00281299E+01 9.63959670E-01 6.90989616E+00 6.10082604E+00 6.99736320E-01
 -1.29013884E+00 7.05203010E-01 8.10892350E-01 4.92002100E-02 5.24437794E+00
  1.06418232E+00 -1.04067555E+01 6.97185198E+00 9.42092910E-01 2.75703399E+00
  1.45413954E+00 1.36485027E+00 2.44178820E+00 -1.16349385E+01 7.33265352E+00
  7.74447750E-01 2.01356415E+00 1.04596002E+00 -7.62603255E+00 1.54889550E+00
  1.68374052E+00 -1.20394736E+01 7.65701046E+00 5.26624470E+00 -1.32767678E+01
  6.94087407E+00 -4.17290670E-01 -1.15256047E+01 -2.17428484E+01 6.68940633E+00
  6.10082604E+00 5.86029168E+00 9.96759810E-01 8.65923696E+00 -7.47296523E+00
 -1.30836114E+00 -9.24417279E+00 5.71815774E+00 -1.22089410E+01 -2.16207590E+01
  6.64931727E+00 6.17553747E+00 5.64709077E+00 2.97023490E-01 -7.47114300E-02
 -1.39947264E+00 -1.27556100E-01
%FLAG MASS
%FORMAT(5E16.8)
  1.20100000E+01 1.60000000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
  1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00
  1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
  1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
  1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
  1.60000000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
  1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
  1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
  1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
  1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
  1.20100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01
  1.00800000E+00 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
  1.00800000E+00 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01
  1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
  1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
       1 2 1 3 4 4 4 5 1 6
       7 8 1 6 7 8 1 1 6 7
       8 8 8 2 9 1 3 4 4 4
       1 6 7 8 1 2 8 1 8 1
       3 4 4 4 5 1 10 10 5 1
       1 6 7 8 1 8 1 1 6 7
       8 8 8 2 9 1 6 7 1 6
       7 8 1 3 4 4 4 5 1 2
       9 2 1 1 3 4 4 4 5 5
       8 8
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
      20 17 16 10 4 3 2 6 12 6
       2 4 10 6 2 4 8 6 5 2
       3 2 1 2 1 19 12 5 4 3
      14 8 2 6 13 12 4 11 4 9
       7 4 3 2 3 3 2 1 1 12
      12 8 2 6 14 6 10 7 5 2
       3 2 2 2 1 18 10 3 17 8
       2 6 11 8 4 3 2 4 6 3
       2 7 9 8 6 4 3 2 2 1
       1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
       1 2 4 7 11 16 22 29 37 46
       2 3 5 8 12 17 23 30 38 47
       4 5 6 9 13 18 24 31 39 48
       7 8 9 10 14 19 25 32 40 49
      11 12 13 14 15 20 26 33 41 50
      16 17 18 19 20 21 27 34 42 51
      22 23 24 25 26 27 28 35 43 52
      29 30 31 32 33 34 35 36 44 53
      37 38 39 40 41 42 43 44 45 54
      46 47 48 49 50 51 52 53 54 55
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
lig
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
       1
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
  3.01500000E+02 3.03100000E+02 3.26400000E+02 2.93600000E+02 3.38700000E+02
  3.69000000E+02 3.14100000E+02 3.35900000E+02 3.69600000E+02 3.37300000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
  1.43900000E+00 1.53500000E+00 1.10000000E+00 1.49900000E+00 1.09100000E+00
  1.03300000E+00 1.42600000E+00 1.09300000E+00 9.74000000E-01 1.09200000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
  6.21000000E+01 6.60000000E+01 4.60000000E+01 6.32000000E+01 6.78000000E+01
  7.17000000E+01 5.08000000E+01 5.08000000E+01 4.60000000E+01 4.62000000E+01
  6.77000000E+01 4.64000000E+01 4.90000000E+01 4.05000000E+01 4.71000000E+01
  5.10000000E+01 3.92000000E+01 4.64000000E+01 3.94000000E+01 3.90000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
  1.97937875E+00 1.90118797E+00 1.95023174E+00 1.93085858E+00 1.89228679E+00
  1.92405179E+00 1.89507931E+00 1.89926811E+00 1.94761375E+00 1.92178286E+00
  1.90991462E+00 1.92108473E+00 1.88338560E+00 1.88687626E+00 1.88774893E+00
  1.91776860E+00 1.91200902E+00 1.92073567E+00 1.89106506E+00 1.93277844E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
  1.00000000E-01 3.83000000E-01 3.83333333E-01 1.55555556E-01 2.00000000E-01
  2.50000000E-01 1.80000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01
  1.17500000E+00 1.44000000E-01 2.50000000E-01 1.60000000E-01 1.66666667E-01
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
  2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00
  2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
  2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
  3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
  3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
  1.04308023E+06 6.28541240E+05 3.61397723E+05 9.95480466E+05 5.89818288E+05
  9.44293233E+05 2.56678134E+03 1.03954408E+03 2.12601181E+03 1.39982777E-01
  2.27401052E+04 1.11851919E+04 2.01791425E+04 9.14716912E+00 2.01823541E+02
  7.91544157E+05 4.58874091E+05 7.44975864E+05 1.40467023E+03 1.45985502E+04
  5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
  0.00000000E+00 0.00000000E+00 0.00000000E+00 6.78771368E+04 3.63097246E+04
  6.20665997E+04 5.94667300E+01 8.79040886E+02 4.66922514E+04 0.00000000E+00
  3.25969625E+03 4.68930885E+04 2.44050579E+04 4.24594555E+04 3.20009193E+01
  5.37190941E+02 3.15360051E+04 0.00000000E+00 2.09814978E+03 1.32801250E+03
  9.71708117E+04 5.33379252E+04 8.96776989E+04 1.07193646E+02 1.41077189E+03
  6.82786631E+04 0.00000000E+00 4.98586848E+03 3.25969625E+03 7.51607703E+03
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
  6.75612247E+02 5.85549272E+02 4.95732238E+02 7.36907417E+02 6.33305958E+02
  8.01323529E+02 2.06278363E+01 1.46567808E+01 2.09604198E+01 9.37598976E-02
  6.13981767E+01 4.80771660E+01 6.45756063E+01 7.57919667E-01 3.56012899E+00
  6.93079947E+02 5.89183300E+02 7.50714425E+02 1.79702257E+01 5.79323581E+01
  6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
  0.00000000E+00 0.00000000E+00 0.00000000E+00 1.06076943E+02 8.66220817E+01
  1.13252061E+02 1.93248820E+00 7.42992380E+00 1.03606917E+02 0.00000000E+00
  1.43076527E+01 8.81685417E+01 7.10161395E+01 9.36708259E+01 1.41762397E+00
  5.80823477E+00 8.51470647E+01 0.00000000E+00 1.14788417E+01 9.13231543E+00
  1.26919150E+02 1.04986921E+02 1.36131731E+02 2.59456373E+00 9.41257003E+00
  1.25287818E+02 0.00000000E+00 1.76949863E+01 1.43076527E+01 2.17257828E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
       0 72 3 6 21 5 9 12 6 9
      15 6 9 18 6 24 33 8 27 30
       9 36 45 8 39 42 9 48 66 8
      51 60 8 51 63 8 54 57 9 75
     144 5 78 81 6 78 84 6 78 87
       6 90 99 8 93 96 9 102 108 8
     111 114 8 117 132 5 120 123 6 120
     126 6 120 129 6 135 138 10 135 141
      10 147 192 3 150 159 8 153 156 9
     162 165 8 168 186 8 171 180 8 171
     183 8 174 177 9 195 273 8 198 201
       9 204 213 8 207 210 9 216 231 5
     219 222 6 219 225 6 219 228 6 234
     240 3 246 270 8 249 264 5 249 267
       5 252 255 6 252 258 6 252 261 6
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
       0 3 1 0 6 2 0 69 1 3
     111 1 6 9 4 6 24 2 24 27
       7 24 36 2 36 39 7 36 48 2
      48 51 2 48 69 1 51 54 7 75
      78 4 75 90 2 75 135 2 90 93
       7 90 102 2 102 105 1 102 111 2
     105 147 1 111 117 2 117 120 4 117
     135 2 147 150 2 147 189 1 150 153
       7 150 162 2 162 168 2 162 237 1
     168 171 2 168 189 1 171 174 7 195
     198 7 195 204 2 195 246 2 204 207
       7 204 216 2 216 219 4 216 234 2
     234 237 1 234 243 1 243 246 1 246
     249 2 249 252 4
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
       0 6 21 3 3 0 72 7 3 111
     114 8 6 0 72 9 6 9 12 10
       6 9 15 10 6 9 18 10 6 24
      33 12 9 6 21 13 12 9 15 14
      12 9 18 14 15 9 18 14 21 6
      24 3 24 27 30 15 24 36 45 12
      27 24 33 16 33 24 36 12 36 39
      42 15 36 48 66 12 39 36 45 16
      45 36 48 12 48 51 60 12 48 51
      63 12 51 48 66 12 51 54 57 15
      54 51 60 16 54 51 63 16 60 51
      63 17 66 48 69 8 69 0 72 7
      75 78 81 10 75 78 84 10 75 78
      87 10 75 90 99 12 75 135 138 18
      75 135 141 18 78 75 144 13 81 78
      84 14 81 78 87 14 84 78 87 14
      90 75 144 3 90 93 96 15 90 102
     108 12 93 90 99 16 99 90 102 12
     102 111 114 12 105 102 108 8 105 147
     192 7 108 102 111 12 111 117 132 3
     114 111 117 12 117 120 123 10 117 120
     126 10 117 120 129 10 117 135 138 18
     117 135 141 18 120 117 132 13 123 120
     126 14 123 120 129 14 126 120 129 14
     132 117 135 3 135 75 144 3 138 135
     141 19 147 150 159 12 150 147 192 9
     150 153 156 15 150 162 165 12 153 150
     159 16 159 150 162 12 162 168 186 12
     165 162 168 12 165 162 237 8 168 171
     180 12 168 171 183 12 171 168 186 12
     171 174 177 15 174 171 180 16 174 171
     183 16 180 171 183 17 186 168 189 8
     189 147 192 7 195 198 201 15 195 204
     213 12 195 246 270 12 198 195 273 16
     204 195 273 12 204 207 210 15 204 216
     231 3 207 204 213 16 213 204 216 12
     216 219 222 10 216 219 225 10 216 219
     228 10 216 234 240 9 219 216 231 13
     222 219 225 14 222 219 228 14 225 219
     228 14 231 216 234 3 237 234 240 7
     240 234 243 7 243 246 270 8 246 195
     273 12 246 249 264 3 246 249 267 3
     249 246 270 12 249 252 255 10 249 252
     258 10 249 252 261 10 252 249 264 13
     252 249 267 13 255 252 258 14 255 252
     261 14 258 252 261 14 264 249 267 20
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
       0 3 111 1 0 6 9 2 0 6
      24 4 0 69 48 1 3 0 6 5
       3 0 69 6 3 111 102 5 3 111
     117 5 6 0 69 5 6 24 27 11
       6 24 36 4 9 6 24 2 24 36
      39 11 24 36 48 4 27 24 36 11
      36 48 51 4 36 48 69 5 39 36
      48 11 48 51 54 11 51 48 69 5
      75 90 93 11 75 90 102 4 75 135
     117 4 78 75 90 2 78 75 135 2
      90 75 135 4 90 102 105 5 90 102
     111 4 93 90 102 11 102 105 147 1
     102 111 117 4 105 102 111 5 105 147
     150 5 105 147 189 6 111 117 120 2
     111 117 135 4 120 117 135 2 147 150
     153 11 147 150 162 4 147 189 168 1
     150 147 189 5 150 162 168 4 150 162
     237 5 153 150 162 11 162 168 171 4
     162 168 189 5 162 237 234 1 168 162
     237 5 168 171 174 11 171 168 189 5
     195 204 207 11 195 204 216 4 195 246
     243 5 195 246 249 4 198 195 204 11
     198 195 246 11 204 195 246 4 204 216
     219 2 204 216 234 4 207 204 216 11
     216 234 237 5 216 234 243 5 219 216
     234 2 234 243 246 1 237 234 243 6
     243 246 249 5 246 249 252 2
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
       0 3 111 114 3 0 6 9 12 4
       0 6 9 15 4 0 6 9 18 4
       0 6 24 33 4 0 69 48 66 3
       3 0 6 21 4 3 111 102 108 13
       3 111 117 132 4 6 24 27 30 13
       6 24 -27 30 14 6 24 36 45 4
      72 0 6 9 4 9 6 24 33 4
      12 9 6 21 4 12 9 6 24 4
      15 9 6 21 4 15 9 6 24 4
      18 9 6 21 4 18 9 6 24 4
      69 0 6 21 4 72 0 6 21 4
      21 6 24 27 4 21 6 24 33 4
      21 6 24 36 4 72 0 6 24 4
      24 36 39 42 13 24 36 -39 42 14
      24 36 48 66 4 27 24 36 45 13
      30 27 24 33 15 30 27 24 36 13
      30 27 -24 36 14 33 24 36 39 13
      33 24 36 45 4 33 24 36 48 4
      36 48 51 60 4 36 48 51 63 4
      39 36 48 66 13 42 39 36 45 15
      42 39 36 48 13 42 39 -36 48 14
      45 36 48 51 4 45 36 48 66 4
      45 36 48 69 13 48 51 54 57 13
      48 51 -54 57 14 72 0 69 48 3
      54 51 48 66 13 57 54 51 60 15
      57 54 51 63 15 60 51 48 66 4
      60 51 48 69 13 63 51 48 66 4
      63 51 48 69 13 72 0 3 111 3
      75 90 93 96 13 75 90 -93 96 14
      75 90 102 108 4 75 135 117 132 4
      78 75 90 99 4 78 75 135 138 4
      78 75 135 141 4 81 78 75 90 4
      81 78 75 135 4 81 78 75 144 4
      84 78 75 90 4 84 78 75 135 4
      84 78 75 144 4 87 78 75 90 4
      87 78 75 135 4 87 78 75 144 4
      90 75 135 138 14 90 75 135 141 14
      90 102 111 114 4 93 90 75 144 4
      93 90 102 108 13 96 93 90 99 15
      96 93 90 102 13 96 93 -90 102 14
      99 90 75 135 4 99 90 75 144 4
      99 90 102 105 13 99 90 102 108 4
      99 90 102 111 4 102 90 75 144 4
     102 105 147 192 3 102 111 117 132 4
     105 102 111 114 13 105 147 150 159 13
     108 102 105 147 3 108 102 111 114 4
     108 102 111 117 4 111 117 120 123 4
     111 117 120 126 4 111 117 120 129 4
     111 117 135 138 14 111 117 135 141 14
     114 111 117 120 4 114 111 117 132 4
     114 111 117 135 4 117 135 75 144 4
     120 117 135 138 4 120 117 135 141 4
     123 120 117 132 4 123 120 117 135 4
     126 120 117 132 4 126 120 117 135 4
     129 120 117 132 4 129 120 117 135 4
     132 117 135 138 4 132 117 135 141 4
     138 135 75 144 4 141 135 75 144 4
     147 150 153 156 13 147 150 -153 156 14
     147 150 162 165 4 147 189 168 186 3
     150 162 168 186 4 153 150 147 192 4
     153 150 162 165 13 156 153 150 159 15
     156 153 150 162 13 156 153 -150 162 14
     159 150 147 189 13 159 150 147 192 4
     159 150 162 165 4 159 150 162 168 4
     159 150 162 237 13 162 150 147 192 4
     162 168 171 180 4 162 168 171 183 4
     162 237 234 240 3 165 162 168 171 4
     165 162 168 186 4 165 162 168 189 13
     165 162 237 234 3 168 171 174 177 13
     168 171 -174 177 14 168 189 147 192 3
     174 171 168 186 13 177 174 171 180 15
     177 174 171 183 15 180 171 168 186 4
     180 171 168 189 13 183 171 168 186 4
     183 171 168 189 13 186 168 162 237 13
     195 204 207 210 13 195 204 -207 210 14
     195 204 216 231 4 195 246 249 264 4
     195 246 249 267 4 198 195 204 213 13
     198 195 246 270 13 201 198 195 204 13
     201 198 -195 204 14 201 198 195 246 13
     201 198 -195 246 14 201 198 195 273 15
     204 195 246 270 4 204 216 219 222 4
     204 216 219 225 4 204 216 219 228 4
     204 216 234 240 4 207 204 195 273 13
     207 204 216 231 4 210 207 204 213 15
     210 207 204 216 13 210 207 -204 216 14
     213 204 195 246 4 213 204 195 273 4
     213 204 216 219 4 213 204 216 231 4
     213 204 216 234 4 216 204 195 273 4
     219 216 234 240 4 222 219 216 231 4
     222 219 216 234 4 225 219 216 231 4
     225 219 216 234 4 228 219 216 231 4
     228 219 216 234 4 231 216 234 237 4
     231 216 234 240 4 231 216 234 243 4
     234 243 246 270 3 240 234 243 246 3
     243 246 195 273 13 243 246 249 264 4
     243 246 249 267 4 246 249 252 255 4
     246 249 252 258 4 246 249 252 261 4
     249 246 195 273 4 252 249 246 270 4
     255 252 249 264 4 255 252 249 267 4
     258 252 249 264 4 258 252 249 267 4
     261 252 249 264 4 261 252 249 267 4
     264 249 246 270 4 267 249 246 270 4
     270 246 195 273 4
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
       0 3 111 102 1 0 3 -111 102 2
       0 3 111 117 1 0 3 -111 117 2
       0 6 24 27 4 0 6 24 36 5
       0 6 -24 36 6 0 6 -24 36 7
       0 69 -48 36 1 0 69 -48 36 2
       0 69 48 51 1 0 69 -48 51 2
       3 0 6 9 4 3 0 6 24 4
       3 0 69 48 8 3 0 -69 48 9
       3 0 -69 48 10 3 111 102 90 4
       3 111 102 105 11 3 111 -102 105 12
       3 111 117 120 4 3 111 117 135 4
       6 0 3 111 1 6 0 -3 111 2
       6 0 69 48 1 6 0 -69 48 2
       6 24 36 39 4 6 24 -36 48 5
       6 24 -36 48 6 6 24 -36 48 7
      69 0 6 9 4 9 6 24 27 4
       9 6 24 36 4 69 0 6 24 4
      24 36 48 51 5 24 36 -48 51 6
      24 36 -48 51 7 24 36 -48 69 4
      27 24 36 39 11 27 24 -36 39 12
      27 24 36 48 4 36 48 51 54 4
      39 36 48 51 4 39 36 48 69 11
      39 36 -48 69 12 54 51 48 69 11
      54 51 -48 69 12 69 0 3 111 8
      69 0 -3 111 9 69 0 -3 111 10
      75 90 102 105 4 75 90 102 111 5
      75 90 -102 111 6 75 90 -102 111 7
      75 135 -117 111 5 75 135 -117 111 6
      75 135 -117 111 7 75 135 117 120 4
      78 75 90 93 4 78 75 90 102 4
      78 75 135 117 4 90 75 135 117 5
      90 75 -135 117 6 90 75 -135 117 7
      90 102 105 147 1 90 102 -105 147 2
      90 102 -111 117 5 90 102 -111 117 6
      90 102 -111 117 7 93 90 75 135 4
      93 90 102 105 11 93 90 -102 105 12
      93 90 102 111 4 102 90 75 135 5
     102 90 -75 135 6 102 90 -75 135 7
     102 105 147 150 1 102 105 -147 150 2
     102 105 147 189 8 102 105 -147 189 9
     102 105 -147 189 10 102 111 117 120 4
     102 111 -117 135 5 102 111 -117 135 6
     102 111 -117 135 7 105 102 111 117 4
     105 147 150 153 11 105 147 -150 153 12
     105 147 150 162 4 105 147 189 168 8
     105 147 -189 168 9 105 147 -189 168 10
     111 102 105 147 1 111 102 -105 147 2
     147 150 -162 168 5 147 150 -162 168 6
     147 150 -162 168 7 147 150 162 237 4
     147 189 -168 162 1 147 189 -168 162 2
     147 189 168 171 1 147 189 -168 171 2
     150 147 -189 168 1 150 147 -189 168 2
     150 162 168 171 5 150 162 -168 171 6
     150 162 -168 171 7 150 162 -168 189 4
     150 162 237 234 1 150 162 -237 234 2
     153 150 147 189 11 153 150 -147 189 12
     153 150 162 168 4 153 150 162 237 11
     153 150 -162 237 12 162 150 -147 189 4
     162 168 171 174 4 162 237 234 216 1
     162 237 -234 216 2 162 237 234 243 8
     162 237 -234 243 9 162 237 -234 243 10
     168 162 237 234 1 168 162 -237 234 2
     171 168 162 237 4 174 171 168 189 11
     174 171 -168 189 12 189 168 162 237 11
     189 168 -162 237 12 195 204 216 219 4
     195 204 216 234 5 195 204 -216 234 6
     195 204 -216 234 7 195 246 -243 234 1
     195 246 -243 234 2 195 246 249 252 4
     198 195 204 207 11 198 195 -204 207 12
     198 195 204 216 4 198 195 246 243 11
     198 195 -246 243 12 198 195 246 249 4
     204 195 246 243 4 204 195 246 249 5
     204 195 -246 249 6 204 195 -246 249 7
     204 216 234 237 4 204 216 -234 243 4
     207 204 195 246 4 207 204 216 219 4
     207 204 216 234 4 216 204 195 246 5
     216 204 -195 246 6 216 204 -195 246 7
     216 234 -243 246 1 216 234 -243 246 2
     219 216 234 237 4 219 216 234 243 4
     234 243 246 249 1 234 243 -246 249 2
     237 234 243 246 8 237 234 -243 246 9
     237 234 -243 246 10 243 246 249 252 4
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
       2 3 4 5 6 7 8 9 10 12
      13 17 18 23 24 25 35 38 39 40
       3 4 8 9 17 24 25 31 35 36
      37 38 39 40 41 45 46 4 5 6
       7 8 9 10 11 12 13 14 16 17
      24 25 38 5 6 7 8 9 10 12
      13 24 25 6 7 8 9 7 8 9
       8 9 9 10 12 13 24 25 10 11
      12 13 14 15 16 17 18 23 24 25
      11 12 13 14 16 17 12 13 13 14
      16 17 14 15 16 17 18 19 21 22
      23 24 15 16 17 18 23 24 16 17
      17 18 23 24 18 19 20 21 22 23
      24 25 19 20 21 22 23 24 20 21
      22 23 24 21 22 22 23 24 23 24
      24 25 38 38 27 28 29 30 31 32
      33 34 35 36 37 38 40 41 45 46
      47 48 49 28 29 30 31 32 34 35
      40 46 47 48 49 29 30 31 46 49
      30 31 46 49 31 46 49 32 33 34
      35 36 37 38 39 40 46 47 48 49
      50 33 34 35 36 37 38 46 49 34
      35 35 36 37 38 46 49 36 37 38
      39 40 41 45 46 49 50 51 64 65
      37 38 39 40 50 51 52 54 55 57
      64 65 38 39 40 50 39 40 41 42
      43 44 45 46 47 48 50 40 41 45
      46 41 42 43 44 45 46 47 48 49
      42 43 44 45 46 47 48 43 44 45
      46 44 45 46 45 46 46 47 48 47
      48 49 48 49 49 0 51 52 53 54
      55 56 57 58 63 64 65 80 52 53
      54 55 56 57 58 63 64 65 79 80
      53 54 55 56 57 64 65 80 54 55
      55 56 57 64 65 80 56 57 58 59
      61 62 63 64 65 73 79 80 81 82
      57 58 63 64 79 80 58 59 60 61
      62 63 64 65 79 80 59 60 61 62
      63 64 80 60 61 62 63 64 61 62
      62 63 64 63 64 64 80 65 80 0
      67 68 69 70 71 72 73 74 78 79
      82 83 84 85 89 90 91 92 68 69
      70 72 73 82 83 84 91 92 69 83
      92 70 71 72 73 74 75 76 77 78
      79 80 81 82 83 84 91 92 71 72
      73 74 78 79 83 92 72 73 73 74
      78 79 83 92 74 75 76 77 78 79
      80 81 82 83 92 75 76 77 78 79
      80 81 82 76 77 78 79 77 78 79
      78 79 79 80 81 82 80 81 82 83
      84 91 81 82 83 82 83 83 84 85
      89 90 91 92 84 85 86 87 88 89
      90 91 92 85 86 87 88 89 90 91
      92 86 87 88 89 90 91 87 88 89
      90 88 89 90 89 90 90 91 91 92
       0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)

%FLAG HBOND_BCOEF
%FORMAT(5E16.8)

%FLAG HBCUT
%FORMAT(5E16.8)

%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
c3 os c3 n4 hn hn hn hx c3 oh ho h1 c3 oh ho h1 c3 c3 oh ho
h1 h1 h1 os h2 c3 n4 hn hn hn c3 oh ho h1 c3 os h1 c3 h1 c3
n4 hn hn hn hx c3 hc hc hx c3 c3 oh ho h1 c3 h1 c3 c3 oh ho
h1 h1 h1 os h2 c3 oh ho c3 oh ho h1 c3 n4 hn hn hn hx c3 os
h2 os c3 c3 n4 hn hn hn hx hx h1 h1
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0
%FLAG IROTAT
%FORMAT(10I8)
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0
%FLAG RADII
%FORMAT(5E16.8)
  1.70000000E+00 1.50000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
  8.00000000E-01 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01
  1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.30000000E+00
  1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00
  1.50000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
  1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
  1.70000000E+00 1.50000000E+00 8.00000000E-01 1.30000000E+00 1.70000000E+00
  1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.30000000E+00
  1.70000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.50000000E+00
  8.00000000E-01 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
  1.30000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00
  1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
  1.30000000E+00 1.30000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
  7.20000000E-01 8.50000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
  8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
  7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
  7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
  8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01
  8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
  8.50000000E-01 8.50000000E-01

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Received on Sun Jul 09 2006 - 06:07:10 PDT
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