#!/usr/bin/perl
eval 'exec /usr/bin/perl -S $0 ${1+"$@"}'
    if $running_under_some_shell;
			# this emulates #! processing on NIH machines.
			# (remove #! line above if indigestible)

eval '$'.$1.'$2;' while $ARGV[0] =~ /^([A-Za-z_0-9]+=)(.*)/ && shift;
			# process any FOO=bar switches

#
#
#
#
######################################################################
#
#
#                               pdb2cif.pl
#
#                          produced from pdb2cif.m4
#                         version 2.3.7  07 Mar 1999
#
#    a m4 macro program which produces pdb2cif.pl, pdb2cif.awk, pdb2cif.oawk
#
#            Scripts to filter a PDB entry and produce a CIF file.
#
#                       Phil Bourne (bourne@sdsc.edu)
#
#                  adapted to 6 Oct 95 cifdic.m95 0.7.28
#                  and later to 1 Jan 97 cif_mm.dic 0.9.01
#
#                                   by
#                           Herbert J. Bernstein
#               Bernstein+Sons, P.O. Box 177, Bellport, NY 11713
#           phone: 1-516-286-1339, email: yaya@bernstein-plus-sons.com
#                                  and
#                           Frances C. Bernstein
#               Bernstein+Sons, P.O. Box 177, Bellport, NY 11713
#           phone: 1-516-286-1339, email: fcb@bernstein-plus-sons.com
#
#  This work was supported in part by IUCr (for HJB), US NSF, PHS, NIH, 
#  NCRR, NIGMS, NLM and DOE (for FCB prior to 1998), US NSFgrant no. 
#  See H. Bernstein, F. Bernstein, P. E. Bourne "CIF Applications. VIII. 
#  pdb2cif: Translating PDB Entries into mmCIF Format", J. Appl. Cryst.,
#  31, pp. 282-295, 1998.
#
#**************************************************************************
#         THE CONVERSION FROM PDB FORMAT TO CIF FORMAT IS COMPLEX
#                     ******* USE WITH CAUTION *******
#                   COMMENTS AND SUGGESTIONS APPRECIATED
#      If you like the basic approach, thank Phil Bourne.  He did
#      the real work of creating pdb2cif.  If you have problems with
#      the adaptation to cif_mm.dic, tell yaya@bernstein-plus-sons.com
#
#
###########################################################################
#**************************************************************************
#
#
#  This version available via http from:
#
#      http://www.bernstein-plus-sons.com/software/pdb2cif
#      http://www.iucr.org/iucr-top/cif/software/pdb2cif
#            and the mirror sites of the IUCr
#      http://www.sdsc.edu/pb/pdb2cif/pdb2cif
#      http://ndbserver.rutgers.edu/NDB/mmcif/software/pdb2cif
#            and the mirror sites of the NDB
#
#  See the file README for instructions on use and installation
#
###########################################################################
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
##############################################################################
#
# Version History:
#         See the file  CHANGES
#
#######################################################################

$[ = 1;			# set array base to 1

$comma = ',';
$lcaz = 'abcdefghijklmnopqrstuvwxyz';
$UCAZ = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ';
$version = '2.3.7';
$version_date = '07 Mar 1999';
printf (("\n"));
printf (("###################################################\n"));
printf (("#                                                 #\n"));
printf (("#   Converted from PDB format to CIF format by    #\n"));
printf "#   pdb2cif version %-15s %11s   #\n", $version, $version_date;
printf (("#                       by                        #\n"));
printf (("# P.E. Bourne, H.J. Bernstein and F.C. Bernstein  #\n"));
printf (("#                                                 #\n"));
printf (("# http://www.bernstein-plus-sons.com/software     #\n"));
printf (("#                     /pdb2cif                    #\n"));
printf (("#   *** See the remarks at the end of this  ***   #\n"));
printf (("#   *** file for information on conversion  ***   #\n"));
printf (("#   *** of this entry and on the program    ***   #\n"));
printf (("#   ***               pdb2cif               ***   #\n"));
$my_at = '@';
printf (("# Please report problems to:                      #\n"));
printf ((('#         pdb2cif' . $my_at .

  "bernstein-plus-sons.com         #\n")));
printf (("###################################################\n\n\n"));
#
#  Set starting variables
#
#       The following flag is used to produce a more complete CIF entry,
#       i.e. data items are given, but with the value "?".
#       If you desire only the minimum set of data items comment out the
#       following one line:

#       verbose = "yes"
#
#       The following flag controls conversion of text fields using
#       the type-setting codes used in some PDB entries

#       convtext = "yes"
#
#       The following flag controls conversion of author and editor
#       names, "yes" to always convert according to the 1992 format
#       description, "conditional" to be controlled by convtext
$auth_convtext = 'yes';
#
#       uncomment the next line if convtext control of typesetting desired
#       auth_convtext = "conditional"

#
#       The following flag controls the distribution of entity_seq_num
#       to all atom site lines, uncomment if you do _not_ want
#       this distribution done, but want denser atom lists

#       dense_list = "yes"
#

#
#       The following flag control the handling of Junior, Senior, etc
#       As of this writing, the mmCIF convention is to keep dynastic
#       indicators with the last name
#
$junior_on_last = 'yes';
#
#       The following flag control the printing of TER records
#       The possible values are "yes" to print them, "no" to
#       suppress them, or "comment" to print them as comments
#
$print_ter = 'comment';
#
#       each of these variables may be reset from within the text
#       with a line of the form
#
#       #define variable value
#
#       e.g.   #define verbose yes
#       or     #define convtext no
#
#       In addition, to allow control of translation of author names
#       the variable "name" may be defined multiple times
#       with two values, in the form
#
#       #define name PDB_form name_value
#
#       where the PDB_form is the form of the name expected in the PDB
#       and name_value is the form to be used by this program.  All blanks
#       in either form must be replaced by "_".  For example, you can
#       give the following
#
#       #define name E.F.MEYER_JUNIOR Meyer Junior,_E.F.
#
#       If the same name is defined multiple times, only the last
#       translation given will be used.  The PDB_form is not case-sensitive,
#       but the name_value is.
#
#       Normally, the compliance_level for a PDB dataset should be
#       obtained from REMARK 4.  However, to facilitate processing
#       of pseudo-pdb datasets from non-PDB sources, the compliance
#       level may be set by
#
#       #define compliance_level level
#
#       where 2.0 is the only meaningful case of level at this time
#
#       If REAMRK 4 contains a compliance level, that will apply in
#       parsing from that point onwards

$aniso_flag = 0;
$atom_alt_flag = 1;
$atom_flag = 1;
$atom_flag_1 = 1;
$atom_flag_2 = 1;
$atom_res_flag = 0;
$audit_flag = 0;
$author_flag = 1;
$bcid = '*';# character to use for blank chain id
$cispep_flag = 0;
$cit_flag = 0;# 1 is the primary citation
$compnd_flag = 1;
$compliance_level = 0.0;
$connect_flag = 0;
$conect_flag = 1;
$conect_flag_2 = 0;
$conect_id = 1;
$dbref_flag = 0;# count of dbref records
$end_flag = 0;
$entity_flag = 0;
$entity_mon_flag = 1;
$ent_non_poly_point{' '} = '';
$ent_non_poly_num{' '} = 0;
$ent_poly_point{' '} = '';
$ent_poly_num{' '} = 0;
$entity_seq_num_flag = 0;
$flush_ref = 0;
for ($X = 1; $X <= 999; ++$X) {
    $ftnote_flag{$X} = 0;
}
$ftnote_flag_old = 1;
$foot_flag = 0;
$formul_flag = 1;
$head_PDB_code = '.';
$helix_flag = 1;
$het_flag = 1;
$hetnam_flag = 1;
$hetsyn_flag = 1;
$hydbnd_flag = 0;
$jrnl_flag = 1;
$keywrd_flag = 0;
$link_flag = 0;
$mon_flag = 1;
$model_flag = '.';
$model_flags = 'no';
$modres_flag = 0;
$mtrix_flag = 0;
$nmr_flag = 0;
$nonp_flag = 1;
$num_non_poly_ents = 0;
$num_poly_ents = 0;
$num_res_name = 0;
$num_res_pair = 0;
$origx_flag = 0;
$record_number = ' ';
$remark_flag = 0;
$remark_header_flag = 0;
$revdat_flag = 1;
$res_flag = 0;
$res_res_flag = 0;
$scale_flag = 0;
$seqadv_flag = 0;# count of seqadv records
$seqres_flag = 1;
$sheet_flag = 0;
$sheet_flag_2 = 1;
$sigatm_flag = 0;
$siguij_flag = 0;
$site_flag = 1;
$sltbrg_flag = 0;
$s_o_flag = 0;
$ss_flag = 1;# tracks HELIX, TURN and SHEET
$ss_flag_2 = 1;
$ssbond_flag = 1;
$ter_flag = 0;
$turn_flag = 1;
$turn_flag_2 = 1;
$tvect_flag = 0;
$vol_flag = 0;
$warning_flag = 0;# count of warnings in warning list
$xlat_flag = 0;
$xlat_save = 0;

$flag = 0;# flags to correctly set ;
$previous_keyword = ' ';# prior to new keyword
$remark_number = 0;
$remark_number_old = 0;
$all_remarks = 0;
#
#       set up connect types
#
{
    $num_ctypes = (@connect_types = split(' ',

      '. . . . hydrog hydrog saltbr hydrog hydrog saltbr', 9999));
    if ($num_ctypes >= 1 && $connect_types[$num_ctypes] eq '' && ' ' eq ' ') {
	--$num_ctypes;
    }
}
#
#       set up conversion strings for residues
#
$numl = '0123456789';
$charl = $lcaz;
$charu = $UCAZ;
$chars = "+_*/!#\$,.;:?|{}()";
$charx = ($charl . $charu . $numl . $chars);
#       Define date format conversion arrays
#
#       mmm2mm[month_name] = month_ordinal
#       yyyy[2_digit_year] = 4_digit_year
#
$mmm2mm{'JAN'} = '01';
$mmm2mm{'FEB'} = '02';
$mmm2mm{'MAR'} = '03';
$mmm2mm{'APR'} = '04';
$mmm2mm{'MAY'} = '05';
$mmm2mm{'JUN'} = '06';
$mmm2mm{'JUL'} = '07';
$mmm2mm{'AUG'} = '08';
$mmm2mm{'SEP'} = '09';
$mmm2mm{'OCT'} = '10';
$mmm2mm{'NOV'} = '11';
$mmm2mm{'DEC'} = '12';
$mmm2mm{'Jan'} = '01';
$mmm2mm{'Feb'} = '02';
$mmm2mm{'Mar'} = '03';
$mmm2mm{'Apr'} = '04';
$mmm2mm{'May'} = '05';
$mmm2mm{'Jun'} = '06';
$mmm2mm{'Jul'} = '07';
$mmm2mm{'Aug'} = '08';
$mmm2mm{'Sep'} = '09';
$mmm2mm{'Oct'} = '10';
$mmm2mm{'Nov'} = '11';
$mmm2mm{'Dec'} = '12';
#
for ($yy = 0; $yy < 100; ++$yy) {
    $yyyy{$yy + 0} = $yy + 1900;
    if ($yy < 70) {
	$yyyy{$yy + 0} += 1000;
    }
}
#
#       Define lists of amino acids and nucleic acids
{
    $num_aa = (@aa_list = split(' ',

      ('ABU ACD ALA ALB ALI ARG ARO ASN ASP ASX' .

      ' BAS CYS GLN GLU GLX GLY HIS HYP ILE LEU' .

      ' LYS MET PCA PHE PRO SER THR TRP TYR VAL'), 9999));
    if ($num_aa >= 1 && $aa_list[$num_aa] eq '' && ' ' eq ' ') {
	--$num_aa;
    }
}
{
    $num_na = (@na_list = split(' ', ('A +A C +C G +G I +I T +T U +U'),

      9999));
    if ($num_na >= 1 && $na_list[$num_na] eq '' && ' ' eq ' ') {
	--$num_na;
    }
}

#
#  Formulae and Muloecular Weights for Standard Residues from
#  the 1992 PDB format Description
#  AARESES has the Amino Acids and Miscellaneous Residues
#  NARESES has the Nucleotides
#
# Name; Code;Formula;Mol. Wt.
#

{
    $num_AARESES = (@AARESES_list = split(/\|/,

      ('Alanine;ALA;C3 H7 N1 O2;89.09|' . 'Arginine;ARG;C6 H14 N4 O2;174.20|'

      . 'Asparagine;ASN;C4 H8 N2 O3;132.12|' .

      'Aspartic acid;ASP;C4 H7 N1 O4;133.10|' .

      'ASP/ASN ambiguous;ASX;C4 H7.5 N1.5;132.61|' .

      'Cysteine;CYS;C3 H7 N1 O2 S1;121.15|' .

      'Glutamine;GLN;C5 H10 N2 O3;146.15|' .

      'Glutamic acid;GLU;C5 H9 N1 O4;147.13|' .

      'GLU/GLN ambiguous;GLX;C5 H9.5 N1.5 O3.5;146.64|' .

      'Glycine;GLY;C2 H5 N1 O2;75.07|' . 'Histidine;HIS;C6 H9 N3 O2;155.16|' .

      'Isoleucine;ILE;C6 H13 N1 O2;131.17|' .

      'Leucine;LEU;C6 H13 N1 O2;131.17|' . 'Lysine;LYS;C6 H14 N2 O2;146.19|' .

      'Methionine;MET;C5 H11 N1 O2 S1;149.21|' .

      'Phenylalanine;PHE;C9 H11 N1 O2;165.19|' .

      'Proline;PRO;C5 H9 N1 O2;115.13|' . 'Serine;SER;C3 H7 N1 O3;105.09|' .

      'Threonine;THR;C4 H9 N1 O3;119.12|' .

      'Tryptophan;TRP;C11 H12 N2 O2;204.23|' .

      'Tyrosine;TYR;C9 H11 N1 O3;181.19|' . 'Valine;VAL;C5 H11 N1 O2;117.15|'

      . 'Undetermined;UNK;C5 H6 N1 O3;128.16|' .

      'Acetic Acid;ACE;C2 H4 O2;60.05|' . 'Formic Acid;FOR;C1 H2 O2;40.03|' .

      'Water;HOH;H2 O1;18.015'), 9999));
    if ($num_AARESES >= 1 && $AARESES_list[$num_AARESES] eq '' &&

      '|' eq ' ') {
	--$num_AARESES;
    }
}

for ($naa = 1; $naa <= $num_AARESES; ++$naa) {
    {
	$nxx = (@naa_split = split(/;/, $AARESES_list[$naa], 9999));
	if ($nxx >= 1 && $naa_split[$nxx] eq '' && ';' eq ' ') {
	    --$nxx;
	}
    }
    $res_id{$naa} = $naa_split[2];
    $res_count{$naa_split[2]} = 0;
    $res_name{$naa_split[2]} = $naa_split[1];
    $res_formul{$naa_split[2]} = $naa_split[3];
}

{
    $num_NARESES = (@NARESES_list = split(/\|/,

      ('Adenosine;  A;C10 H14 N5 O7 P1;347.22|' .

      'Modified Adenosine; +A;.;347.22|' .

      '1-Methyladenosine;1MA;C11 H16 N5 O7 P1;361.25|' .

      'Cytidine;  C;C9 H14 N3 O8 P1;323.20|' .

      'Modified Cytidine; +C;.;323.20|' .

      '5-Methylcytidine;5MC;C10 H16 N3 O8 P1;337.23|' .

      "2'-O-Methylcytidine;OMC;C10 H17 N3 O8 P1;338.23|" .

      'Guanosine;  G;C10 H14 N5 O8 P1;363.22|' .

      'Modified Guanosine; +G;.;363.22|' .

      '1-Methylguanosine;1MG;C11 H16 N5 O8 P1;377.25|' .

      'N2-Methylguanosine;2MG;C11 H16 N5 O8 P1;377.25|' .

      'N2-Dimethylguanosine;M2G;C12 H18 N5 O8 P1;391.28|' .

      '7-Methylguanosine;7MG;C11 H10 N5 O8 P1;377.25|' .

      "2'-O-Methylguanosine;OMG;C11 H16 N5 O8 P1;377.25|" .

      'Wybutosine; YG;C21 H26 N6 O11 P1;587.48|' .

      'Inosine;  I;C10 H13 N4 O8 P1;348.21|' .

      'Modified Inosine; +I;.;348.21|' .

      'Thymidine;  T;C10 H15 N2 O8 P1;322.21|' .

      'Modified Thymidine; +T;.;322.21|' .

      'Uridine;  U;C9 H13 N2 O9 P1;324.18|' . 'Modified Uridine; +U;.;324.18|'

      . 'Dihydrouridine;H2U;C9 H15 N2 O9 P1;326.20|' .

      'Ribosylthymidine;5MU;C10 H16 N2 O10 P1;355.22|' .

      'Pseudouridine;PSU;C9 H13 N2 O9 P1;324.18|'), 9999));
    if ($num_NARESES >= 1 && $NARESES_list[$num_NARESES] eq '' &&

      '|' eq ' ') {
	--$num_NARESES;
    }
}
for ($nna = 1; $nna <= $num_NARESES; ++$nna) {
    {
	$nxx = (@nna_split = split(/;/, $NARESES_list[$nna], 9999));
	if ($nxx >= 1 && $nna_split[$nxx] eq '' && ';' eq ' ') {
	    --$nxx;
	}
    }
    $res_id{$num_AARESES + $nna} = $nna_split[2];
    $res_count{$nna_split[2]} = 0;
    $res_name{$nna_split[2]} = $nna_split[1];
    $res_formul{$nna_split[2]} = $nna_split[3];
}
$num_OTRESES = 0;

#
#       Element Lists to check atom types
#
{
    $num_per_tab = (@periodic_table = split(' ',

      (' . D  ' . 'H                                                  HE ' .

      'LI BE                               B  C  N  O  F  NE ' .

      'NA MG                               AL SI P  S  CL AR ' .

      'K  CA SC TI V  CR MN FE CO NI CU ZN GA GE AS SE BR KR ' .

      'RB SR Y  ZR NB MO TC RU RH PD AG CD IN SN SB TE I  XE ' . 'CS BA ' .

      '      LA CE PR ND PM SM EU GD TB DY HO ER TM YB LU ' .

      '         HF TA W  RE OS IR PT AU HG TL PB BI PO AT RN ' . 'FR RA ' .

      '      AC TH PA U  NP PU AM CM BK CF ES FM MD NO LR ' .

      '         KU HA SG NS HS' . '         DB JL RF BH HN MT'), 9999));
    if ($num_per_tab >= 1 && $periodic_table[$num_per_tab] eq '' &&

      ' ' eq ' ') {
	--$num_per_tab;
    }
}
{
    $num_aa_na_el = (@standard_res_elements = split(' ', ('. C H D N O P S'),

      9999));
    if ($num_aa_na_el >= 1 && $standard_res_elements[$num_aa_na_el] eq '' &&

      ' ' eq ' ') {
	--$num_aa_na_el;
    }
}
{
    $num_one_let_el = (@one_letter_elements = split(' ',

      ('. B C H D N O F P S K V Y I W'), 9999));
    if ($num_one_let_el >= 1 && $one_letter_elements[$num_one_let_el] eq '' &&

      ' ' eq ' ') {
	--$num_one_let_el;
    }
}

#
#       Define special name suffixes to move away from family names
#
{
    $num_suffix = (@suffix_list = split(' ',

      ('JUNIOR SENIOR JR SR JR. SR.' .

      ' I II III IV V VI VII VIII IX X XI XII'), 9999));
    if ($num_suffix >= 1 && $suffix_list[$num_suffix] eq '' && ' ' eq ' ') {
	--$num_suffix;
    }
}
{
    $xnum_suffix = (@rep_suffix_list = split(' ',

      ('Junior Senior Junior Senior Junior Senior' .

      ' I II III IV V VI VII VIII IX X XI XII'), 9999));
    if ($xnum_suffix >= 1 && $rep_suffix_list[$xnum_suffix] eq '' &&

      ' ' eq ' ') {
	--$xnum_suffix;
    }
}
for ($i = 1; $i <= $xnum_suffix; ++$i) {
    $rep_suffix{$suffix_list[$i]} = $rep_suffix_list[$i];
}

#
#        Setup charge conversions
#

#        No Charge
$charge{'0 '} = '  ';
$charge{'00'} = '  ';
$charge{'  '} = '  ';

#        1+
$charge{'1+'} = '1+';
$charge{'+1'} = '1+';
$charge{'I '} = '1+';
$charge{'i '} = '1+';
$charge{'1 '} = '1+';
$charge{'+ '} = '1+';

#        1-
$charge{'1-'} = '1-';
$charge{'-1'} = '1-';
$charge{'- '} = '1-';

#        2+
$charge{'2+'} = '2+';
$charge{'+2'} = '2+';
$charge{'II'} = '2+';
$charge{'ii'} = '2+';
$charge{'2 '} = '2+';
$charge{'++'} = '2+';

#        2-
$charge{'2-'} = '2-';
$charge{'-2'} = '2-';
$charge{'--'} = '2-';

#        3+
$charge{'3+'} = '3+';
$charge{'+3'} = '3+';
$charge{'3 '} = '3+';

#        3-
$charge{'3-'} = '3-';
$charge{'-3'} = '3-';

#        4+
$charge{'4+'} = '4+';
$charge{'+4'} = '4+';
$charge{'4 '} = '4+';

#        4-
$charge{'4-'} = '4-';
$charge{'-4'} = '4-';

#        5+
$charge{'5+'} = '5+';
$charge{'+5'} = '5+';
$charge{'5 '} = '5+';

#        5-
$charge{'5-'} = '5-';
$charge{'-5'} = '5-';
$charge{'5 '} = '5-';

#        6+
$charge{'6+'} = '6+';
$charge{'+6'} = '6+';
$charge{'6 '} = '6+';

#        6-
$charge{'6-'} = '6-';
$charge{'-6'} = '6-';

#        7+
$charge{'7+'} = '7+';
$charge{'+7'} = '7+';
$charge{'7 '} = '7+';

#        7-
$charge{'7-'} = '7-';
$charge{'-7'} = '7-';

#        8+
$charge{'8+'} = '8+';
$charge{'+8'} = '8+';
$charge{'8 '} = '8+';

#        8-
$charge{'8-'} = '8-';
$charge{'-8'} = '8-';

#        9+
$charge{'9+'} = '9+';
$charge{'+9'} = '9+';
$charge{'9 '} = '9+';

#        9-
$charge{'9-'} = '9-';
$charge{'-9'} = '9-';

# End of BEGIN statement
#
#
#   Flag all lines as untranslated unless proven otherwise.
#
#   Process #define (or #def)
#
#   Determine whether this is a new keyword, if so and flag is set
#   terminate free text with a ;  Also discard noise lines less than
#   6 characters long, and pad other lines to 80 characters with blanks
#
#   Ensure that the record name used is separated from following info
#

while (<>) {
    chop;	# strip record separator
    @Fld = split(' ', $_, 9999);
    if ($end_flag == 0) {
	$xlat_save = $xlat_flag;
	$non_xlated{++$xlat_flag} = $_;
	$first_field = $Fld[1];
	if ($#Fld > 1 && ($Fld[1] eq '#def' || $Fld[1] eq '#define')) {
	    {
		$lx_tl = length($Fld[2]);
		$tx_tl = $Fld[2];
		$var_name = '';
		for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
		    $cx_tl = substr($tx_tl, $ix_tl, 1);
		    $cx_tl = substr(($lcaz . $cx_tl), index(($UCAZ . $cx_tl),

		      $cx_tl), 1);
		    $var_name = ($var_name . $cx_tl);
		}
	    }

	    $var_value = '';
	    if ($#Fld > 2) {
		$lx_tl = length($Fld[3]);
		$tx_tl = $Fld[3];
		$var_value = '';
		for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
		    $cx_tl = substr($tx_tl, $ix_tl, 1);
		    $cx_tl = substr(($lcaz . $cx_tl), index(($UCAZ . $cx_tl),

		      $cx_tl), 1);
		    $var_value = ($var_value . $cx_tl);
		}
	    }

	    if ($var_name eq 'verbose' && ($var_value eq 'yes' ||

	      $var_value eq 'no')) {
		$verbose = $var_value;
		$xlat_flag = $xlat_save;
	    }
	    else {
		if ($var_name eq 'convtext' && ($var_value eq 'yes' ||

		  $var_value eq 'no')) {
		    $convtext = $var_value;
		    $xlat_flag = $xlat_save;
		}
		else {
		    if ($var_name eq 'auth_convtext' && 
		    ($var_value eq 'yes' || $var_value eq 'no' ||

		      $var_value eq 'conditional')) {
			$auth_convtext = $var_value;
			$xlat_flag = $xlat_save;
		    }
		    else {
			if ($var_name eq 'dense_list' && 
			($var_value eq 'yes' || $var_value eq 'no')) {
			    $dense_list = $var_value;
			    $xlat_flag = $xlat_save;
			}
			else {
			    if ($var_name eq 'junior_on_last' && 
			    ($var_value eq 'yes' || $var_value eq 'no')) {
				$junior_on_last = $var_value;
				$xlat_flag = $xlat_save;
			    }
			    else {
				if ($var_name eq 'print_ter' && 
				($var_value eq 'yes' || $var_value eq 'no' ||

				  $var_value eq 'comment')) {
				    $print_ter = $var_value;
				    $xlat_flag = $xlat_save;
				}
				else {
				    if ($var_name eq 'compliance_level') {
					$compliance_level = $var_value;
					$xlat_flag = $xlat_save;
				    }
				}
			    }
			}
		    }
		}
	    }
	    if ($#Fld > 3 && $var_name eq 'name') {
		$ll = length($Fld[3]);
		$PDB_form = '';
		for ($i = 1; $i <= $ll; ++$i) {
		    $cc = substr($Fld[3], $i, 1);
		    if ($cc eq '_') {	#???
			$cc = ' ';
		    }
		    $PDB_form = ($PDB_form . $cc);
		}
		$ll = length($Fld[4]);
		$name_value = '';
		for ($i = 1; $i <= $ll; ++$i) {
		    $cc = substr($Fld[4], $i, 1);
		    if ($cc eq '_') {	#???
			$cc = ' ';
		    }
		    $name_value = ($name_value . $cc);
		}
		{
		    #
		    # apply PDB typsetting codes if any to a line
		    #
		    {
			$lx_tl = length($PDB_form);
			$tx_tl = $PDB_form;
			$lostr = '';
			for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
			    $cx_tl = substr($tx_tl, $ix_tl, 1);
			    $cx_tl = substr(($lcaz . $cx_tl),

			      index(($UCAZ . $cx_tl), $cx_tl), 1);
			    $lostr = ($lostr . $cx_tl);
			}
		    }

		    $lstr = length($lostr);
		    $mystr = '';
		    $pchar = ' ';
		    for ($qtsi = 1; $qtsi <= $lstr; ++$qtsi) {
			$mychar = substr($lostr, $qtsi, 1);
			if ($pchar eq ' ' || $pchar eq ',' || $pchar eq '.' ||

			  $pchar eq '(' || $pchar eq '*' || $pchar eq '/') {
			    $mychar = substr(($UCAZ . $mychar),

			      index(($lcaz . $mychar), $mychar), 1);
			}
			if (($mychar ne '*' && $mychar ne "\$" &&

			  $mychar ne '/') || ($mychar eq $pchar)) {	#???
			    $mystr = ($mystr . $mychar);
			}
			if ($pchar eq '/') {
			    if ($mychar eq "\$" || $mychar eq '-') {
				$pchar = $mychar;
			    }
			}
			else {
			    $pchar = $mychar;
			}
		    }
		    $ret_val = $mystr;

		    $PDB_form = $ret_val;
		}

		{
		    $lx_tu = length($PDB_form);
		    $tx_tu = $PDB_form;
		    $PDB_form = '';
		    for ($ix_tu = 1; $ix_tu <= $lx_tu; ++$ix_tu) {
			$cx_tu = substr($tx_tu, $ix_tu, 1);
			$cx_tu = substr(($UCAZ . $cx_tu),

			  index(($lcaz . $cx_tu), $cx_tu), 1);
			$PDB_form = ($PDB_form . $cx_tu);
		    }
		}

		$rep_name{$PDB_form} = $name_value;
		$xlat_flag = $xlat_save;
	    }
	}
	if (length($_) > 5) {
	    if (length($_) < 80) {
		$_ = (($_) .

		  substr(('                                        ' .

		  '                                        '), 1,

		  80 - length($_)));
	    }
	    if (length($first_field) > 6) {
		$first_field = substr($Fld[1], 1, 6);
	    }
	    if ($first_field ne $previous_keyword && $flag ne '0') {	#???	#???
		printf (("; \n\n"));
		$flag = '0';
		$previous_keyword = $first_field;
	    }
	    else {
		$previous_keyword = $first_field;
	    }
	}
    }
    else {
	$_ = '';
	$first_field = '';
	if ($previous_keyword ne '' && $flag ne '0') {	#???
	    printf (("; \n\n"));
	    $flag = '0';
	}
	$previous_keyword = '';
    }

    #
    #  Print out any accumulated COMPND, SOURCE, TITLE or CAVEAT information

    if ($compnd_flag ne '1' && $first_field ne 'COMPND' &&	#???

      $first_field ne 'TITLE' && $first_field ne 'CAVEAT' &&

      $first_field ne 'SOURCE') {
	printf (("\n\n"));
	printf (("##################\n"));
	printf (("#                #\n"));
	printf (("#  STRUCT        #\n"));
	printf (("#                #\n"));
	printf (("##################\n\n"));
	printf (("loop_\n_struct.entry_id\n_struct.title\n"));
	printf "  %s\n", $head_PDB_code;
	printf "; %s\n", $compnd{1};
	for ($i = 2; $i < $compnd_flag; ++$i) {
	    printf "  %s\n", $compnd{$i};
	}
	printf (("; \n"));
	$compnd_flag = 1;
    }

    #=========================================================================
    #   Keyword ATOM or HETATM or TER
    #
    #  atom pdb type      [ 1- 6]  = _atom_site.group_PDB
    #  atom serial number [ 7-11]  = _atom_site.id
    #  atom type          [13-14]  = _atom_site.type_symbol
    #        (first 2 characters of atom name)
    #  atom name          [13-16]  = _atom_site.label_atom_id
    #  alternate location [17]     = _atom_site.label_alt_id
    #  residue name       [18-20]  = _atom_site.label_comp_id
    #  chain identifier   [22]     = _atom_site.label_asym_id
    #  residue seq no.    [23-26]  = _atom_site.auth_seq_id
    #  insertion code     [27]     =  appended to residue sequence no.
    #  x-coordinate       [31-38]  = _atom_site.cartn_x
    #  y-coordinate       [39-46]  = _atom_site.cartn_y
    #  z-coordinate       [47-54]  = _atom_site.cartn_z
    #  occupancy          [55-60]  = _atom_site.occupancy
    #  temperature factor [61-66]  = _atom_site.B_iso_or_equiv
    #  footnote number    [68-70]  = _atom_site.footnote_id
    #    (February 1992 PDB format)
    #  segment identifier [73-76]  = _atom_site.auth_asym_id
    #    (February 1996 PDB format)
    #  element symbol     [77-78]  = _atom_site.type_symbol
    #    (February 1996 PDB format)
    #  charge on atom     [79-80]  =   append to _atom_site.type_symbol
    #    (February 1996 PDB format)
    #
    # Information on non_standard monomers and non-polymers derived from
    # HET and FORMUL records is presented here using additional information
    # derived from ATOM and HETATM records.
    # The assignment of non-standard monomers versus non-polymers
    # is tricky and unlikely to be correct for all entries. Assignment is
    # based on the following rules:
    #   i) If the HET has a chain id then it must be non-standard (this
    #      is not complete since single chains do not have an chain id
    #      assigned.
    #   ii)If FORMUL places assigns a HET to a component number among
    #      the SEQRES components, the HET must be non-standard
    #
    #

    if ($first_field eq 'ATOM' || $first_field eq 'HETATM' ||

      $first_field eq 'TER') {
	$xlat_flag = $xlat_save;
	# parse field and save ATOM/HETATM/TER info
	# Since atoms are not necessarily numbered consecutively maintain
	# a complete conesecutive list 1 -> atom_flag and a partial
	# list for use by CONECT which references the atom_number
	#
	$atom_pdb = substr(($_), 7, 5);
	$atom_number{$atom_flag} = substr(($_), 7, 5);
	$atom_point{$atom_number{$atom_flag}} = $atom_flag;
	$atom_name{$atom_flag} = substr(($_), 13, 4);
	{
	    #
	    #
	    # fix up atom_name by squeezing out blanks in the middle
	    #
	    $temp_a_name = $atom_name{$atom_flag};
	    if (substr($temp_a_name, 3, 1) eq ' ') {
		$temp_a_name = (substr($temp_a_name, 1,

		  2) . substr($temp_a_name, 4, 1) . ' ');
	    }
	    if (substr($temp_a_name, 2, 1) eq ' ') {
		$temp_a_name = (' ' . substr($temp_a_name, 1,

		  1) . substr($temp_a_name, 3, 2));
	    }
	    if ($temp_a_name eq '    ') {
		$temp_a_name = ' .  ';
	    }
	    $ret_val = $temp_a_name;

	    $temp_name = $ret_val;
	}
	$atom_name{$atom_flag} = $temp_name;
	$residue_name{$atom_flag} = substr(($_), 18, 3);
	$temp_name = substr($temp_name, 1, 2);
	{
	    $lx_tu = length($temp_name);
	    $tx_tu = $temp_name;
	    $temp_name = '';
	    for ($ix_tu = 1; $ix_tu <= $lx_tu; ++$ix_tu) {
		$cx_tu = substr($tx_tu, $ix_tu, 1);
		$cx_tu = substr(($UCAZ . $cx_tu), index(($lcaz . $cx_tu),

		  $cx_tu), 1);
		$temp_name = ($temp_name . $cx_tu);
	    }
	}

	if (index($UCAZ, substr($temp_name, 1, 1)) == 0) {
	    $temp_name = (' ' . substr($temp_name, 2, 1));
	}
	$xtemp_name = substr($temp_name, 1, 2);
	$ytemp_name = substr($temp_name, 2, 1);
	if (substr($xtemp_name, 1, 1) eq ' ') {
	    $xtemp_name = $ytemp_name;
	}
	$found = 'false';
	if ($first_field eq 'ATOM') {
	    ++$atom_res_flag;
	    if ($res_count{$residue_name{$atom_flag}} eq '') {
		$res_count{$residue_name{$atom_flag}} = 0;
		$res_formul{$residue_name{$atom_flag}} = '.';
		$res_name{$residue_name{$atom_flag}} = '.';
		++$num_OTRESES;
		$res_id{$num_AARESES + $num_NARESES + $num_OTRESES} =

		  $residue_name{$atom_flag};
		$warning_list{++$warning_flag} =

		  ('#=# ATOM_SITE:  Residue name ' . $residue_name{$atom_flag}

		  . " not in standard residue list \n");
	    }
	    ++$res_count{$residue_name{$atom_flag}};
	    for ($ii = 1; $ii <= $num_aa_na_el && $found eq 'false'; ++$ii) {
		if ($xtemp_name eq $standard_res_elements[$ii]) {	#???
		    $found = 'true';
		}
	    }
	}
	else {
	    if (index($xhet_formula{$residue_name{$atom_flag}},

	      $xtemp_name) > 0) {
		$found = 'true';
	    }
	    else {
		if (index($xhet_formula{$residue_name{$atom_flag}},

		  (' ' . $ytemp_name . ' ')) > 0) {
		    $found = 'true';
		    if ($het_conv{($residue_name{$atom_flag} . '|' .

		      $xtemp_name . '|' . $ytemp_name)} eq '') {
			$warning_list{++$warning_flag} =

			  ('#=# ATOM_SITE:  Het group ' .

			  $residue_name{$atom_flag} . '; atom type ' .

			  $xtemp_name . ' converted to ' . $ytemp_name .

			  "\n");
			$het_conv{($residue_name{$atom_flag} . '|' .

			  $xtemp_name . '|' . $ytemp_name)} = 'done';
		    }
		    $xtemp_name = $ytemp_name;
		    $temp_name = $ytemp_name;
		}
		else {
		    for ($ii = 1; $ii <= $num_per_tab && $found eq 'false';

		    ++$ii) {
			if ($xtemp_name eq $periodic_table[$ii]) {	#???
			    $found = 'true';
			}
		    }
		}
	    }
	}
	if ($found eq 'false') {
	    $temp_name = ' .';
	    if ($first_field eq 'ATOM') {
		for ($ii = 1; $ii <= $num_aa_na_el && $found eq 'false';

		++$ii) {
		    if ($ytemp_name eq $standard_res_elements[$ii]) {	#???
			$found = 'true';
		    }
		}
	    }
	    else {
		for ($ii = 1; $ii <= $num_one_let_el && $found eq 'false';

		++$ii) {
		    if ($ytemp_name eq $one_letter_elements[$ii]) {	#???
			$found = 'true';
		    }
		}
	    }
	    if ($found eq 'true') {
		$temp_name = (' ' . $ytemp_name);
	    }
	    $warning_list{++$warning_flag} = ('#=# ATOM_SITE:  Site ' .

	      $atom_pdb . '; unexpected atom type ' . $xtemp_name .

	      ' converted to ' . $temp_name . "\n");
	}
	$atom_type{$atom_flag} = substr($temp_name, 1, 2);
	$atom_alt_location{$atom_flag} = substr(($_), 17, 1);
	$chain_id{$atom_flag} = substr(($_), 22, 1);
	$residue_seq_number{$atom_flag} = substr(($_), 23, 5);
	$atom_x{$atom_flag} = substr(($_), 31, 8);
	$atom_y{$atom_flag} = substr(($_), 39, 8);
	$atom_z{$atom_flag} = substr(($_), 47, 8);
	$atom_occ{$atom_flag} = substr(($_), 55, 6);
	$B_or_U{$atom_flag} = substr(($_), 61, 6);
	$footnote_number{$atom_flag} = substr(($_), 68, 3);
	if ($compliance_level >= 2.0) {
	    $atom_seg_id{$atom_flag} = substr(($_), 73, 4);
	    $atom_type{$atom_flag} = substr(($_), 77, 4);
	}
	{
	    #
	    #
	    # fix up atom_type (atom symbol and charge)
	    #
	    $temp_a_type = ($atom_type{$atom_flag} . '    ');
	    $orig_charge = substr($temp_a_type, 3, 2);
	    if ($orig_charge ne '  ') {
		if (substr($temp_a_type, 3, 1) eq ' ') {
		    $temp_a_type = (substr($temp_a_type, 1,

		      2) . substr($temp_a_type, 4, 1) . ' ');
		    $orig_charge = substr($temp_a_type, 3, 2);
		}
		$temp_charge = $charge{$orig_charge};
		if ($temp_charge ne '') {
		    $temp_a_type = (substr($temp_a_type, 1,

		      2) . $temp_charge);
		}
	    }
	    if (substr($temp_a_type, 2, 1) eq ' ') {
		$temp_a_type = (' ' . substr($temp_a_type, 1,

		  1) . substr($temp_a_type, 3, 2));
	    }
	    if ($temp_a_type eq '    ') {
		$temp_a_type = ' .  ';
	    }
	    if (substr(($temp_a_type . '  '), 3, 2) eq '  ') {
		$temp_a_type = substr($temp_a_type, 1, 2);
	    }
	    $ret_val = $temp_a_type;

	    $temp_type = $ret_val;
	}
	$atom_type{$atom_flag} = $temp_type;
	if ($atom_x{$atom_flag} eq '        ') {
	    $atom_x{$atom_flag} = '    .   ';
	}
	if ($atom_y{$atom_flag} eq '        ') {
	    $atom_y{$atom_flag} = '    .   ';
	}
	if ($atom_z{$atom_flag} eq '        ') {
	    $atom_z{$atom_flag} = '    .   ';
	}
	if ($atom_occ{$atom_flag} eq '      ') {
	    $atom_occ{$atom_flag} = '   .  ';
	}
	if ($B_or_U{$atom_flag} eq '      ') {
	    $B_or_U{$atom_flag} = '   .  ';
	}
	$atom_model{$atom_flag} = $model_flag;
	#
	#
	#   flag atom as ATOM or HETATM or TER
	#
	if ($first_field eq 'ATOM') {
	    $atom_or_het{$atom_flag} = 'ATOM';
	}
	if ($first_field eq 'HETATM') {
	    $atom_or_het{$atom_flag} = 'HETATM';
	}
	if ($first_field eq 'TER') {
	    $atom_or_het{$atom_flag} = 'TER';
	    #
	    #   set alternate location value if blank
	    #
	    ;
	}
	if ($atom_alt_location{$atom_flag} eq ' ') {
	    $atom_alt_location{$atom_flag} = '.';

	    #
	    #   make a list of alternative atoms
	    #
	    ;
	}
	if ($atom_alt_location{$atom_flag} ne '.') {
	    $at_alt = $atom_alt_location{$atom_flag};
	    $atom_alt_list{$at_alt}++;
	}
	#
	#   set footnote value if blank
	#
	if ($footnote_number{$atom_flag} eq '   ') {
	    $footnote_number{$atom_flag} = ' . ';
	    #
	    #   set chain_id and entity_id to bcid for ATOM records if blank
	    #
	    ;
	}
	if (($first_field eq 'ATOM' ||

	  $first_field eq 'TER') && $chain_id{$atom_flag} eq ' ') {
	    $chain_id{$atom_flag} = $bcid;
	    $entity_id{$atom_flag} = $bcid;
	}
	#
	#   set chain_id to . for HETATM records if blank
	#
	if ($first_field eq 'HETATM' && $chain_id{$atom_flag} eq ' ') {
	    $chain_id{$atom_flag} = '.';
	    if ($num_poly_ents == 1 && $entities{1} eq $bcid) {	#???
		$chain_id{$atom_flag} = $bcid;
	    }
	}

	#
	#   set entity_id to chain_id for ATOM and TER records
	#
	if ($first_field eq 'ATOM' && $chain_id{$atom_flag} ne ' ') {
	    $entity_id{$atom_flag} = $chain_id{$atom_flag};
	}
	if ($first_field eq 'TER' && $chain_id{$atom_flag} ne ' ') {
	    $entity_id{$atom_flag} = $chain_id{$atom_flag};
	}

	#
	#  set _entity.id to residue_name for HETATM records
	#
	if ($first_field eq 'HETATM') {
	    $entity_id{$atom_flag} = $residue_name{$atom_flag};
	    $hetatm_entity = $residue_name{$atom_flag};
	    $ent_non_poly_id{$hetatm_entity}++;
	    if ($ent_non_poly_id{$hetatm_entity} == 1) {
		$next_non_poly_id = $ent_non_poly_point{' '};
		$prev_non_poly_id = ' ';
		while ($next_non_poly_id ne '') {
		    $prev_non_poly_id = $next_non_poly_id;
		    $next_non_poly_id =

		      $ent_non_poly_point{$prev_non_poly_id};
		}
		$ent_non_poly_point{$prev_non_poly_id} = $hetatm_entity;
		$ent_non_poly_point{$hetatm_entity} = '';
		++$num_non_poly_ents;
		$ent_non_poly_num{$hetatm_entity} = $num_non_poly_ents;
	    }
	    if ($entity_seq_num{$residue_name{$atom_flag}} ne '' &&

	      $entity_seq_num{$residue_name{$atom_flag}} + 0 <=

	      $num_poly_ents) {
		$entity_id{$atom_flag} = $chain_id{$atom_flag};
	    }
	}
	#
	#   define  _entities for polypeptide chains or DNA strands
	#   ie these are _entity_poly. Done by checking for chain in chain_id
	#   in ATOM records

	if ($first_field eq 'ATOM') {
	    $atom_entity = $chain_id{$atom_flag};
	    $ent_poly_id{$atom_entity}++;
	    if ($ent_poly_id{$atom_entity} == 1) {
		$next_poly_id = $ent_poly_point{' '};
		$prev_poly_id = ' ';
		while ($next_poly_id ne '') {
		    $prev_poly_id = $next_poly_id;
		    $next_poly_id = $ent_poly_point{$prev_poly_id};
		}
		$ent_poly_point{$prev_poly_id} = $atom_entity;
		$ent_poly_point{$atom_entity} = '';
		++$num_poly_ents;
		$ent_poly_num{$atom_entity} = $num_poly_ents;
		$entity_seq_num{$atom_entity} = $num_poly_ents;
		$entities{$num_poly_ents} = $atom_entity;
	    }
	}
	++$atom_flag;
    }

    #=====================================================================
    #   Keyword ANISOU
    #
    #
    #       atom serial number   =  matched via pointers to ATOM/HETATM
    #       atom type            =  dropped, taken from ATOM/HETATM
    #       atom name            =  dropped, taken from ATOM/HETATM
    #       alternate location   =  dropped, taken from ATOM/HETATM
    #       residue name         =  dropped, taken from ATOM/HETATM
    #       chain identifier     =  dropped, taken from ATOM/HETATM
    #       residue sequence no. =  dropped, taken from ATOM/HETATM
    #       insertion code       =  dropped, taken from ATOM/HETATM
    #
    #       
    #
    #     Note the different order
    #     PDB     CIF
    # 1.  U[1][1]    U[1][1]
    # 2.  U[2][2]    U[1][2]
    # 3.  U[3][3]    U[1][3]
    # 4.  U[1][2]    U[2][2]
    # 5.  U[1][3]    U[2][3]
    # 6.  U[2][3]    U[3][3]
    #

    if ($first_field eq 'ANISOU') {
	$xlat_flag = $xlat_save;

	# parse field

	++$aniso_flag;

	$a_atom_serial_number{$aniso_flag} = substr(($_), 7, 5);
	$aniso_point{$a_atom_serial_number{$aniso_flag}} = $aniso_flag;
	$atom_U11{$aniso_flag} = substr(($_), 29, 7);
	$atom_U22{$aniso_flag} = substr(($_), 36, 7);
	$atom_U33{$aniso_flag} = substr(($_), 43, 7);
	$atom_U12{$aniso_flag} = substr(($_), 50, 7);
	$atom_U13{$aniso_flag} = substr(($_), 57, 7);
	$atom_U23{$aniso_flag} = substr(($_), 64, 7);
    }

    #====================================================================
    #  Keyword AUTHOR
    #
    #  Loop over authors as "_audit_author..."

    if ($first_field eq 'AUTHOR') {
	$xlat_flag = $xlat_save;

	# parse record creating an array of authors

	$text = substr(($_), 11, 60);
	$cont = substr(($_), 9, 2);

	{
	    $num_auth = (@authors = split($comma, $text, 9999));
	    if ($num_auth >= 1 && $authors[$num_auth] eq '' &&

	      $comma eq ' ') {
		--$num_auth;
	    }
	}
	for ($i = 1; $i <= $num_auth; ++$i) {
	    {
		$num_a_split = (@a_split = split(' ', $authors[$i], 9999));
		if ($num_a_split >= 1 && $a_split[$num_a_split] eq '' &&

		  ' ' eq ' ') {
		    --$num_a_split;
		}
	    }
	    $authors[$i] = '';
	    if ($num_a_split > 0) {
		$authors[$i] = $a_split[1];
		for ($j = 2; $j <= $num_a_split; ++$j) {
		    $authors[$i] = ($authors[$i] . ' ' . $a_split[$j]);
		}
	    }
	    if ($auth_convtext eq 'yes' ||

	      ($auth_convtext eq 'conditional' && $convtext eq 'yes')) {
		{
		    #
		    # produce a CIF-style name from a PDB name
		    #
		    # begin by applying typesetting codes if any
		    # but always treat "-" and "'"  as breaks for capitalization
		    # in names
		    #
		    {
			$lx_tl = length($authors[$i]);
			$tx_tl = $authors[$i];
			$lostr = '';
			for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
			    $cx_tl = substr($tx_tl, $ix_tl, 1);
			    $cx_tl = substr(($lcaz . $cx_tl),

			      index(($UCAZ . $cx_tl), $cx_tl), 1);
			    $lostr = ($lostr . $cx_tl);
			}
		    }

		    $lstr = length($lostr);
		    $mystr = '';
		    $pchar = ' ';
		    for ($qnsi = 1; $qnsi <= $lstr; ++$qnsi) {
			$mychar = substr($lostr, $qnsi, 1);
			if ($pchar eq ' ' || $pchar eq ',' || $pchar eq '.' ||

			  $pchar eq '-' || $pchar eq "'" || $pchar eq '(' ||

			  $pchar eq '*' || $pchar eq '/') {
			    $mychar = substr(($UCAZ . $mychar),

			      index(($lcaz . $mychar), $mychar), 1);
			}
			if (($mychar ne '*' && $mychar ne "\$" &&

			  $mychar ne '/') || ($mychar eq $pchar)) {	#???
			    $mystr = ($mystr . $mychar);
			}
			if ($pchar eq '/') {
			    if ($mychar eq "\$" || $mychar eq '-') {
				$pchar = $mychar;
			    }
			    # end if( mychar == "$" || mychar == "-" ) 

			    ;
			}
			else {
			    $pchar = $mychar;
			}
			# end if( pchar == "/" )

			;
		    }
		    # end for( qnsi=1; qnsi <= lstr; ++qnsi)
		    #
		    # See if a specific replacement was given
		    #
		    {
			$lx_tu = length($mystr);
			$tx_tu = $mystr;
			$name_temp = '';
			for ($ix_tu = 1; $ix_tu <= $lx_tu; ++$ix_tu) {
			    $cx_tu = substr($tx_tu, $ix_tu, 1);
			    $cx_tu = substr(($UCAZ . $cx_tu),

			      index(($lcaz . $cx_tu), $cx_tu), 1);
			    $name_temp = ($name_temp . $cx_tu);
			}
		    }

		    if ($rep_name{$name_temp} ne '') {
			$mystr = $rep_name{$name_temp};
			#
			# See if there is a comma in place if so we are done
			#
			;
		    }
		    if (index($mystr, $comma) != 0) {
			$ret_val = $mystr;
		    }
		    else {
			$nam_suf = '';
			{
			    $num_namp = (@x_namep = split(' ', $mystr, 9999));
			    if ($num_namp >= 1 && $x_namep[$num_namp] eq '' &&

			      ' ' eq ' ') {
				--$num_namp;
			    }
			}
			if ($num_namp > 1) {
			    {
				$lx_tu = length($x_namep[$num_namp]);
				$tx_tu = $x_namep[$num_namp];
				$xtemp = '';
				for ($ix_tu = 1; $ix_tu <= $lx_tu; ++$ix_tu) {
				    $cx_tu = substr($tx_tu, $ix_tu, 1);
				    $cx_tu = substr(($UCAZ . $cx_tu),

				      index(($lcaz . $cx_tu), $cx_tu), 1);
				    $xtemp = ($xtemp . $cx_tu);
				}
			    }

			    if ($rep_suffix{$xtemp} ne '') {
				if ($junior_on_last eq 'yes') {
				    $x_namep[$num_namp] = $rep_suffix{$xtemp};
				}
				else {
				    $nam_suf = (' ' . $rep_suffix{$xtemp});
				    --$num_namp;
				}
			    }
			    $mystr = $x_namep[1];
			    for ($knamp = 2; $knamp <= $num_namp; ++$knamp) {
				$mystr = ($mystr . ' ' . $x_namep[$knamp]);
			    }
			}
			# end if (num_namp > 1)
			$llname = length($mystr);
			$cc = '';
			for ($kc = $llname - 1; $kc > 1; --$kc) {
			    $cp = $cc;
			    $cc = substr($mystr, $kc, 1);
			    if ($cc eq '.') {	#???
				if ($cp ne ' ') {
				    $mystr = (substr($mystr, $kc + 1,

				      $llname - $kc) . $comma . ' ' .

				      substr($mystr, 1, $kc));
				}
				else {
				    $mystr = (substr($mystr, $kc + 2,

				      $llname - $kc - 1) . $comma . ' ' .

				      substr($mystr, 1, $kc));
				}
				# if (cp != " ")
				$kc = 0;
			    }
			    # end if (cc == ".")

			    ;
			}
			# for (kc=llname-1; kc>1; --kc)
			$mystr = ($mystr . $nam_suf);
			$ret_val = $mystr;
		    }
		    # end if (index(mystr,comma) != 0 )

		    $authors[$i] = $ret_val;
		}
	    }
	}
	$is_blank = $authors[$num_auth];
	if ($is_blank eq '') {
	    --$num_auth;
	}
	if ($num_auth >= 1 && $author_flag eq '1') {	#???
	    printf (("\n\n\n"));
	    printf (("####################\n"));
	    printf (("#                  #\n"));
	    printf (("# AUDIT_AUTHOR     #\n"));
	    printf (("#                  #\n"));
	    printf (("####################\n\n\n"));
	    printf (("loop_ \n"));
	    printf (("_audit_author.name \n"));
	}
	for ($i = 1; $i <= $num_auth; ++$i) {
	    printf "'%s'   \n", $authors[$i];
	}
	if ($num_auth > 0) {
	    ++$author_flag;
	}
    }

    #===========================================================================
    #  Keyword CAVEAT
    #
    # In the 1995 format, a new record, CAVEAT, was added to warn of severe
    # errors in an entry.
    #
    #     caveat_cont     [9-10]
    #     caveat_id       [12-15]
    #     caveat_text     [20-70]       = _struct.title

    if ($first_field eq 'CAVEAT') {
	$xlat_flag = $xlat_save;

	$caveat_cont = substr(($_), 9, 2);
	$caveat_id = substr(($_), 12, 4);
	$caveat_text = substr(($_), 20, 51);

	if ($caveat_cont eq '  ') {
	    $compnd{$compnd_flag++} = 'Warning of Severe Error::';
	}
	$bp = '     ';
	if ($caveat_cont ne '  ') {
	    $bp = '    ';
	}
	$compnd{$compnd_flag++} = ($bp . $caveat_text);
    }

    #===========================================================================
    #   Keyword CISPEP
    #
    #   Introduced with the February 1996 PDB format
    #
    #       cp_sernum              [ 8-10]     
    #       cp_res_name_beg        [12-14]     
    #       cp_chain_id_beg           [16]     
    #       cp_res_seq_num_beg     [18-21]     
    #       cp_icode_beg              [22]     
    #       cp_res_name_end        [26-28]     = _struct_mon_prot.label_comp_id
    #                                            _struct_mon_prot_cis.label_comp_id
    #       cp_chain_id_end           [30]     = _struct_mon_prot.label_asym_id
    #                                            _struct_mon_prot_cis.label_asym_id
    #       cp_res_seq_num_end     [32-35]     = _struct_mon_prot.auth_seq_id
    #                                            _struct_mon_prot_cis.auth_seq_id
    #       cp_icode_end              [36]     append to
    #                                            _struct_mon_prot.auth_seq_id
    #                                            _struct_mon_prot_cis.auth_seq_id
    #       cp_modnum              [44-46]     = _struct_mon_prot.label_model_id
    #                                            _struct_mon_prot_cis.label_model_id
    #       cp_omega               [54-59]     = _struct_mon_prot.omega

    if ($first_field eq 'CISPEP') {
	$xlat_flag = $xlat_save;

	$cp_res_name_end{++$cispep_flag} = substr(($_), 26, 3);
	$cp_chain_id_end{$cispep_flag} = substr(($_), 30, 1);
	$cp_res_seq_num_end{$cispep_flag} = substr(($_), 32, 5);
	$cp_modnum{$cispep_flag} = substr(($_), 44, 3);
	$cp_omega{$cispep_flag} = substr(($_), 54, 6);

	if ($cp_res_name_end{$cispep_flag} eq '   ') {
	    $cp_res_name_end{$cispep_flag} = ' . ';
	}
	if ($cp_chain_id_end{$cispep_flag} eq ' ') {
	    $cp_chain_id_end{$cispep_flag} = $bcid;
	}
	if ($cp_modnum{$cispep_flag} eq '   ') {
	    $cp_modnum{$cispep_flag} = ' . ';
	}
	if ($cp_omega{$cispep_flag} eq '      ') {
	    $cp_omega{$cispep_flag} = '   .   ';
	}
    }

    #==========================================================================
    #  keyword CRYST1
    #
    #

    if ($first_field eq 'CRYST1') {
	$xlat_flag = $xlat_save;
	#
	#  Contains a b c alpha beta gamma SG Z
	#

	# calculate cell volume

	{
	    $ca = cos(substr(($_), 34, 7) * 0.0174532);
	    $cb = cos(substr(($_), 41, 7) * 0.0174532);
	    $cc = cos(substr(($_), 48, 7) * 0.0174532);
	    $cz = (1.0 - ($ca * $ca - $cb * $cb - $cc * $cc) + (2.0 * $ca *

	      $cb * $cc));
	    $vol = (substr(($_), 7, 9) * substr(($_), 16, 9) * substr(($_),

	      25, 9) * (sqrt($cz)));
	    if ($vol - 1 < .01) {
		$warning_list{++$warning_flag} =

		  "#=# CELL:  The volume is 1, may be model or NMR, read REMARKs\n";
		++$vol_flag;
	    }
	}
	# localize space group and Z

	{
	    $sg = substr(($_), 56, 11);
	    $Z = substr(($_), 67, 4);
	}

	printf (("\n"));
	printf "_cell.entry_id           %s\n", $head_PDB_code;
	printf "_cell.length_a          %9.3f\n", substr(($_), 7, 9);
	printf "_cell.length_b          %9.3f\n", substr(($_), 16, 9);
	printf "_cell.length_c          %9.3f\n", substr(($_), 25, 9);
	printf "_cell.angle_alpha        %7.2f\n", substr(($_), 34, 7);
	printf "_cell.angle_beta         %7.2f\n", substr(($_), 41, 7);
	printf "_cell.angle_gamma        %7.2f\n", substr(($_), 48, 7);
	printf "_cell.volume         %10.1f \n", $vol;
	printf (("_cell.details                 ? \n"));
	printf "_cell.Z_PDB               %3d \n\n", $Z;
	printf "_symmetry.entry_id                %s \n", $head_PDB_code;
	printf "_symmetry.space_group_name_H-M   '%11s' \n\n", $sg;

	if ($verbose eq 'yes') {
	    printf (("_cell_measurement.temp     ? \n"));
	    printf (("_cell_measurement.theta_min       ? \n"));
	    printf (("_cell_measurement.theta_max       ? \n"));
	    printf (("_cell_measurement.wavelength      ? \n"));
	    printf (("_cell_measurement.pressure        ? \n"));
	    printf (("_cell_measurement.radiation       ? \n"));
	    printf (("_cell_measurement.reflns_used     ? \n\n"));

	    printf (("loop_\n"));
	    printf (("_cell_measurement_refln.index_h \n"));
	    printf (("_cell_measurement_refln.index_k \n"));
	    printf (("_cell_measurement_refln.index_l \n"));
	    printf (("_cell_measurement_refln.theta \n"));
	    printf (("   ?   ?   ?   ? \n"));
	}
    }

    #======================================================================
    #   Keyword COMPND
    #
    # This is considered a common name for the macromolecule
    # in the 1992 format, and a more detailed description with
    # keywords in the 1995 format.  In either case the entire
    # COMPND record is added to the information used for 
    # _struct.title along with the information from TITLE,
    # SOURCE and CAVEAT
    #
    #    record name           [ 1 -  6]     =    "COMPND"
    #    continuation flag     [ 9 - 10]     =    blank for first record
    #    compound              [11 - 70]     =    _struct.title
    #
    #

    if ($first_field eq 'COMPND') {
	$xlat_flag = $xlat_save;
	$compnd_contin = substr(($_), 9, 2);
	if ($compnd_contin eq '  ') {
	    $compnd{$compnd_flag++} = 'Compound::';
	}
	$bp = '     ';
	if ($compnd_contin ne '  ') {
	    $bp = '    ';
	}
	$compnd{$compnd_flag} = ($bp . substr(($_), 11, 60));
	# typeset information, if requested
	if ($convtext eq 'yes') {
	    #
	    # apply PDB typsetting codes if any to a line
	    #
	    {
		$lx_tl = length($compnd{$compnd_flag});
		$tx_tl = $compnd{$compnd_flag};
		$lostr = '';
		for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
		    $cx_tl = substr($tx_tl, $ix_tl, 1);
		    $cx_tl = substr(($lcaz . $cx_tl), index(($UCAZ . $cx_tl),

		      $cx_tl), 1);
		    $lostr = ($lostr . $cx_tl);
		}
	    }

	    $lstr = length($lostr);
	    $mystr = '';
	    $pchar = ' ';
	    for ($qtsi = 1; $qtsi <= $lstr; ++$qtsi) {
		$mychar = substr($lostr, $qtsi, 1);
		if ($pchar eq ' ' || $pchar eq ',' || $pchar eq '.' ||

		  $pchar eq '(' || $pchar eq '*' || $pchar eq '/') {
		    $mychar = substr(($UCAZ . $mychar),

		      index(($lcaz . $mychar), $mychar), 1);
		}
		if (($mychar ne '*' && $mychar ne "\$" && $mychar ne '/') ||

		  ($mychar eq $pchar)) {	#???
		    $mystr = ($mystr . $mychar);
		}
		if ($pchar eq '/') {
		    if ($mychar eq "\$" || $mychar eq '-') {
			$pchar = $mychar;
		    }
		}
		else {
		    $pchar = $mychar;
		}
	    }
	    $ret_val = $mystr;

	    $compnd{$compnd_flag} = $ret_val;
	}

	++$compnd_flag;
    }

    #======================================================================
    #   Keyword CONECT
    #
    #   Origin serial number	= _struct_conn.ptnr1_label_comp_id
    #       			= _struct_conn.ptnr1_label_asym_id
    #       			= _struct_conn.ptnr1_auth_seq_id
    #       			= _struct_conn.ptnr1_label_atom_id
    #       			= _struct_conn.ptnr1_label_alt_id
    #   Target serial numbers	= _struct_conn.ptnr2_label_comp_id
    #       			= _struct_conn.ptnr2_label_asym_id
    #       			= _struct_conn.ptnr2_auth_seq_id
    #       			= _struct_conn.ptnr2_label_atom_id
    #       			= _struct_conn.ptnr2_label_alt_id
    #   Hydrogen bond donor         = _struct_conn.conn_type_id
    #   Hydrogen bond acceptor	= _struct_conn.conn_type_id
    #   Salt bridge excess -ve	= _struct_conn.conn_type_id
    #   Salt bridge excess +ve	= _struct_conn.conn_type_id
    #
    #  _struct_conn.id              = incremental number assigned to each
    #                                 CONECT record
    #  _struct_conn.conn_type_id    = matches generic _struct_conn_type.criteria
    #
    #  all atoms at 1_555 ie no support for -ve targets
    #  No special details included
    #

    if ($first_field eq 'CONECT') {
	$xlat_flag = $xlat_save;
	$connect_save{++$connect_flag} = substr(($_), 1, 61);

	++$conect_flag_2;
    }

    #===========================================================================
    #  Keyword DBREF
    #
    # In the 1995 format, a new record, DBREF, was added to provide
    # "cross-reference links between PDB and the corresponding sequence
    # database entries."  The citations may be to subchains specified
    # by PDB sequence number and insertion code ranges.  
    #
    #     DBREF            [1- 5]
    #     dbref_idcode     [8-11]       = idcode of this entry 
    #     dbref_chainID    [ 13 ]       = _struct_asym.id
    #                                   = _struct_ref.biol_id
    #     dbref_seqBegin  [15-19]       = combines seqBegin and insertBegin
    #                   used to obtain start point in _entity_poly_seq.num
    #                   then mapped to _struct_ref_seq.seq_align_beg
    #     dbref_seqEnd    [21-25]       = combines seqEnd and insertEnd 
    #                   used to obtain start point in _entity_poly_seq.num
    #                   then mapped to _struct_ref_seq.seq_align_end
    #     dbref_database  [27-32]       = _struct_ref.db_name
    #     dbref_dbAccession
    #                     [34-41]       = _struct_ref.db_code
    #     dbref_dbIdCode  [43-54]       = add to _struct_ref.db_code
    #     dbref_dbseqBeg  [56-61]       = _struct_ref_seq.db_align_beg
    #     dbref_dbseqEnd  [63-68]       = _struct_ref_seq.db_align_end
    #
    #     Note:  as of this writing, _struct_ref_seq_dif.db_seq_num is
    #     not in the mmCIF dictionary.
    #
    #     if the database is PDB, columns 61 and 68 contain an insertion code
    #     for other databases, these columns are blank

    if ($first_field eq 'DBREF') {
	$xlat_flag = $xlat_save;
	$dbref_chainID{++$dbref_flag} = substr(($_), 13, 1);
	if ($dbref_chainID{$dbref_flag} eq ' ') {
	    $dbref_chainID{$dbref_flag} = $bcid;
	}
	$dbref_seqBegin{$dbref_flag} = substr(($_), 15, 5);
	$dbref_seqEnd{$dbref_flag} = substr(($_), 21, 5);
	$dbref_database{$dbref_flag} = substr(($_), 27, 6);
	$dbref_dbAccession{$dbref_flag} = substr(($_), 34, 8);
	$dbref_dbIdCode{$dbref_flag} = substr(($_), 43, 12);
	$dbref_dbseqBeg{$dbref_flag} = substr(($_), 56, 6);
	$dbref_dbseqEnd{$dbref_flag} = substr(($_), 63, 6);
	{
	    $numx = (@dblist = split(' ', $dbref_database{$dbref_flag},

	      9999));
	    if ($numx >= 1 && $dblist[$numx] eq '' && ' ' eq ' ') {
		--$numx;
	    }
	}
	$dbref_database{$dbref_flag} = '.';
	if ($numx > 0) {
	    $dbref_database{$dbref_flag} = $dblist[1];
	    for ($j = 2; $j <= $numx; ++$j) {
		$dbref_database{$dbref_flag} = ($dbref_database{$dbref_flag} .

		  '_' . $dblist[$j]);
	    }
	}
	{
	    $numx = (@dblist = split(' ', $dbref_dbAccession{$dbref_flag},

	      9999));
	    if ($numx >= 1 && $dblist[$numx] eq '' && ' ' eq ' ') {
		--$numx;
	    }
	}
	$dbref_dbAccession{$dbref_flag} = '.';
	if ($numx > 0) {
	    $dbref_dbAccession{$dbref_flag} = $dblist[1];
	    for ($j = 2; $j <= $numx; ++$j) {
		$dbref_dbAccession{$dbref_flag} =

		  ($dbref_dbAccession{$dbref_flag} . '_' . $dblist[$j]);
	    }
	}
	{
	    $numx = (@dblist = split(' ', $dbref_dbIdCode{$dbref_flag},

	      9999));
	    if ($numx >= 1 && $dblist[$numx] eq '' && ' ' eq ' ') {
		--$numx;
	    }
	}
	$dbref_dbIdCode{$dbref_flag} = '';
	if ($numx > 0) {
	    $dbref_dbIdCode{$dbref_flag} = (' ' . $dblist[1]);
	    for ($j = 2; $j <= $numx; ++$j) {
		$dbref_dbIdCode{$dbref_flag} = ($dbref_dbIdCode{$dbref_flag} .

		  '_' . $dblist[$j]);
	    }
	}
	if ((' ' . $dbref_dbAccession{$dbref_flag}) eq	#???

	  $dbref_dbIdCode{$dbref_flag}) {
	    $dbref_dbIdCode{$dbref_flag} = '';
	}
    }

    #==========================================================================
    #  keyword END
    #
    #       terminates processing of records, but remainder of file is read
    #
    #

    if ($first_field eq 'END') {
	$xlat_flag = $xlat_save;
	++$end_flag;
    }

    #=============================================================================
    #   Keyword ENDMDL

    if ($first_field eq 'ENDMDL') {
	$xlat_flag = $xlat_save;
	$model_flag = '.';
    }

    #====================================================================
    #   Keyword EXPDTA
    #
    #   expdta [11-70] = _exptl.method
    #

    if ($first_field eq 'EXPDTA') {
	$xlat_flag = $xlat_save;

	# parse field

	$expdta = substr(($_), 11, 60);
	$nmr_flag = index($expdta, 'NMR');
	{
	    $lx_tl = length($expdta);
	    $tx_tl = $expdta;
	    $loexpdta = '';
	    for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
		$cx_tl = substr($tx_tl, $ix_tl, 1);
		$cx_tl = substr(($lcaz . $cx_tl), index(($UCAZ . $cx_tl),

		  $cx_tl), 1);
		$loexpdta = ($loexpdta . $cx_tl);
	    }
	}

	{
	    $num_expdta = (@exp_split = split(' ', $loexpdta, 9999));
	    if ($num_expdta >= 1 && $exp_split[$num_expdta] eq '' &&

	      ' ' eq ' ') {
		--$num_expdta;
	    }
	}
	$loexpdta = '';
	if ($num_expdta > 0) {
	    $loexpdta = $exp_split[1];
	    for ($j = 2; $j <= $num_expdta; ++$j) {
		$loexpdta = ($loexpdta . ' ' . $exp_split[$j]);
	    }
	}
	$expwarn = 'true';
	if ($loexpdta eq 'x-ray diffraction') {
	    $loexpdta = 'single-crystal x-ray diffraction';
	    $expwarn = 'false';
	}
	if ($loexpdta eq 'theoretical model') {
	    $expwarn = 'false';
	}
	if ($expwarn eq 'true') {
	    $warning_list{++$warning_flag} =

	      ('#=# EXPTL:  Non-enumerated method: ' . $loexpdta . "\n");
	}

	printf "_exptl.entry_id %s\n", $head_PDB_code;
	printf "_exptl.method  '%-s'\n", $loexpdta;
    }

    #======================================================================
    #   Keyword FORMUL - chemical formula of non-standard groups
    #
    #              component number == _entity.id & _chem_comp.entity_id
    #              het identifier   == _entity_name_common & _chem_comp.id
    #              het_formula_mw   == ignored
    #              het_formula_text == _chem_comp.formula
    #              ??               == _entity_special_details
    #
    #   Information written in ATOM/HETATM keyword

    if ($first_field eq 'FORMUL') {
	$xlat_flag = $xlat_save;

	# parse field

	$formul_het_number{$formul_flag} = substr(($_), 9, 2) + 0;
	$formul_het_site_symbol{$formul_flag} = substr(($_), 13, 3);
	$hetatm_entity = $formul_het_site_symbol{$formul_flag};
	$formul_het_cont_flag{$formul_flag} = substr(($_), 17, 2);
	$hetatm_entity = substr(($_), 13, 3);
	$entity_seq_num{$hetatm_entity} = $formul_het_number{$formul_flag} +

	  0;
	$formul_het_text{$formul_flag} = substr(($_), 20, 51);
	if (substr(($_), 17, 2) eq '  ') {
	    $het_formula{$hetatm_entity} = ("\n; " .

	      $formul_het_text{$formul_flag});
	}
	else {
	    $het_formula{$hetatm_entity} = ($het_formula{$hetatm_entity} .

	      "\n  " . $formul_het_text{$formul_flag});
	}
	$pxxc = '';
	for ($ii = 0; $ii <= 50; ++$ii) {
	    $xxc = substr(($_), 20 + $ii, 1);
	    if (index($UCAZ, $xxc) == 0) {
		$xxc = ' ';
	    }
	    if ($pxxc ne ' ' || $xxc ne ' ') {
		$xhet_formula{$hetatm_entity} = ($xhet_formula{$hetatm_entity}

		  . $xxc);
	    }
	    $pxxc = $xxc;
	}
	$xhet_formula{$hetatm_entity} = ($xhet_formula{$hetatm_entity} . ' ');
	$ent_non_poly_id{$hetatm_entity}++;
	if ($ent_non_poly_id{$hetatm_entity} == 1) {
	    $next_non_poly_id = $ent_non_poly_point{' '};
	    $prev_non_poly_id = ' ';
	    while ($next_non_poly_id ne '') {
		$prev_non_poly_id = $next_non_poly_id;
		$next_non_poly_id = $ent_non_poly_point{$prev_non_poly_id};
	    }
	    $ent_non_poly_point{$prev_non_poly_id} = $hetatm_entity;
	    $ent_non_poly_point{$hetatm_entity} = '';
	    ++$num_non_poly_ents;
	    $ent_non_poly_num{$hetatm_entity} =

	      $formul_het_number{$formul_flag};
	}
	++$formul_flag;

	#  Set up to read addiional entities from ATOM records
	($entity_flag = $formul_flag - 1);
    }

    #=========================================================================
    #   keyword FTNOTE -- footnote to atoms or residues
    #
    #   footnote number  == _atom_sites_footnote.id
    #   footnote text    == _atom_sites_footnote.text

    if ($first_field eq 'FTNOTE') {
	$xlat_flag = $xlat_save;

	$X = substr(($_), 10, 1);

	if ($ftnote_flag{1} eq '0') {
	    $ft_save{++$foot_flag} = "\nloop_\n";
	    $ft_save{++$foot_flag} = "_atom_sites_footnote.id  \n";
	    $ft_save{++$foot_flag} = "_atom_sites_footnote.text \n";
	}
	$ftnote_num = substr(($_), 10, 1);
	$ftnote_text = substr(($_), 12, 59);

	if ($ftnote_num > $ftnote_flag_old) {	#???
	    $ft_save{++$foot_flag} = "; \n";
	}

	if ($ftnote_flag{$ftnote_num} eq '0') {
	    $ft_save{++$foot_flag} = ('  ' . $ftnote_num . "\n");
	}

	if ($ftnote_flag{$ftnote_num} eq '0') {
	    $ft_save{++$foot_flag} = ('; ' . $ftnote_text . "\n");
	    ++$ftnote_flag{$ftnote_num};
	}
	else {
	    $ft_save{++$foot_flag} = ('  ' . $ftnote_text . "\n");
	    ++$ftnote_flag{$ftnote_num};
	}
	$ftnote_flag_old = $ftnote_num;
    }

    #====================================================================
    #  Keyword HEADER
    #
    #  This is a good place to place the _struct_biol data items. Templates
    #  are given but no information has been parsed excluding
    #  _special_details.
    #
    #       head_funct_class  [11-50]   ==  _struct_biol.details
    #       head_dep_date     [51-59]   ==  _database_PDB_rev.date_original
    #                                       _audit.creation_date
    #       head_PDB_code     [63-66]   ==  _database_2.database_code
    #                                       _struct_biol.id
    #                                       _audit.revision_id

    if ($first_field eq 'HEADER') {
	$xlat_flag = $xlat_save;

	$head_funct_class = substr(($_), 11, 40);
	$head_dep_date = substr(($_), 51, 9);
	$head_PDB_code = substr(($_), 63, 4);
	if ($head_PDB_code eq '    ') {
	    $head_PDB_code = '.';
	}
	#
	#       Output the PDB code immediately as the data block name
	#
	printf "data_%4s\n\n", $head_PDB_code;
	printf "_entry.id        %4s\n\n", $head_PDB_code;
	#
	#       save the header id as a possible audit.revision_id
	#
	$aud_rev_id = $head_PDB_code;
    }

    #=======================================================================
    #   Keyword HELIX
    #
    #  8 - 10 helix_no.             == (not used)
    # 12 - 14 helix_id              == _struct_conf.id
    # 16 - 18 helix_res_name_beg    == _struct_conf.beg_label_comp_id
    # 20      helix_chain_id_beg    == _struct_conf.beg_label_asym_id
    # 22 - 26 helix_res_seq_beg     == _struct_conf.beg_auth_seq_id
    # 28 - 30 helix_res_name_end    == _struct_conf.end_label_comp_id
    # 32      helix_chain_id_end    == _struct_conf.end_label_asym_id
    # 34 - 38 helix_res_seq_end     == _struct_conf.end_auth_seq_id
    # 39 - 40 helix_class           == _struct_conf.conf_type_id
    # 41 - 70 helix_comment         == _struct_conf.details
    #
    # note helix classes 9 and 10 as defined by the PDB do not have CIF 
    # definitions
    #
    #

    if ($first_field eq 'HELIX') {
	$xlat_flag = $xlat_save;

	$helix_no{$ss_flag} = substr(($_), 8, 3);
	$helix_id{$ss_flag} = substr(($_), 12, 3);
	$helix_res_name_beg{$ss_flag} = substr(($_), 16, 3);
	$helix_chain_id_beg{$ss_flag} = substr(($_), 20, 1);
	$helix_res_seq_beg{$ss_flag} = substr(($_), 22, 5);
	$helix_res_name_end{$ss_flag} = substr(($_), 28, 3);
	$helix_chain_id_end{$ss_flag} = substr(($_), 32, 1);
	$helix_res_seq_end{$ss_flag} = substr(($_), 34, 5);
	$helix_class{$ss_flag} = substr(($_), 39, 2);
	$helix_comment{$ss_flag} = substr(($_), 41, 30);
	if ($helix_comment{$ss_flag} eq '                              ' ||

	  $helix_comment{$ss_flag} eq '') {
	    $helix_comment{$ss_flag} = '  .  ';
	    if ($helix_class{$ss_flag} + 0 == 1) {
		$helix_comment{$ss_flag} = 'RIGHT-HANDED ALPHA HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 2) {
		$helix_comment{$ss_flag} = 'RIGHT-HANDED OMEGA HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 3) {
		$helix_comment{$ss_flag} = 'RIGHT-HANDED PI HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 4) {
		$helix_comment{$ss_flag} = 'RIGHT-HANDED GAMMA HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 5) {
		$helix_comment{$ss_flag} = 'RIGHT-HANDED 3/10 HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 6) {
		$helix_comment{$ss_flag} = 'LEFT-HANDED ALPHA HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 7) {
		$helix_comment{$ss_flag} = 'LEFT-HANDED OMEGA HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 8) {
		$helix_comment{$ss_flag} = 'LEFT-HANDED GAMMA HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 9) {
		$helix_comment{$ss_flag} = '2/7 RIBBON/HELIX';
	    }
	    if ($helix_class{$ss_flag} + 0 == 10) {
		$helix_comment{$ss_flag} = 'POLYPROLINE';
	    }
	}

	# strip blanks from id
	{
	    $num_x = (@xxx = split(' ', $helix_id{$ss_flag}, 9999));
	    if ($num_x >= 1 && $xxx[$num_x] eq '' && ' ' eq ' ') {
		--$num_x;
	    }
	}
	$helix_id{$ss_flag} = '';
	if ($num_x == 1) {
	    $helix_id{$ss_flag} = $xxx[1];
	}
	if ($num_x == 2) {
	    $helix_id{$ss_flag} = ($xxx[1] . '_' . $xxx[2]);
	    # provide default conditions

	    ;
	}
	if ($helix_chain_id_beg{$ss_flag} eq ' ') {
	    $helix_chain_id_beg{$ss_flag} = $bcid;
	}
	if ($helix_chain_id_end{$ss_flag} eq ' ') {
	    $helix_chain_id_end{$ss_flag} = $bcid;

	    # give real names to helix classes

	    ;
	}
	$h_class_suffix = '_P';
	{
	    $num_x = (@xxx = split(' ',

	      ($helix_res_name_end{$ss_flag} . ' ' .

	      $helix_res_name_beg{$ss_flag}), 9999));
	    if ($num_x >= 1 && $xxx[$num_x] eq '' && ' ' eq ' ') {
		--$num_x;
	    }
	}
	foreach $i ($[ .. $#na_list) {
	    if ($na_list[$i] eq $xxx[1] || $na_list[$i] eq $xxx[2]) {	#???	#???
		$h_class_suffix = '_N';
	    }
	}

	if ($helix_class{$ss_flag} eq ' 1') {
	    $helix_class{$ss_flag} = ('HELX_RH_AL' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 2') {
	    $helix_class{$ss_flag} = ('HELX_RH_OM' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 3') {
	    $helix_class{$ss_flag} = ('HELX_RH_PI' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 4') {
	    $helix_class{$ss_flag} = ('HELX_RH_GA' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 5') {
	    $helix_class{$ss_flag} = ('HELX_RH_3T' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 6') {
	    $helix_class{$ss_flag} = ('HELX_LH_AL' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 7') {
	    $helix_class{$ss_flag} = ('HELX_LH_OM' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 8') {
	    $helix_class{$ss_flag} = ('HELX_LH_GA' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq ' 9') {
	    $helix_class{$ss_flag} = ('HELX_27' . $h_class_suffix);
	}
	if ($helix_class{$ss_flag} eq '10') {
	    $helix_class{$ss_flag} = ('HELX_PP' . $h_class_suffix);
	}
	++$ss_flag;
	++$helix_flag;
    }

    #===================================================================
    #   Keyword HET
    #
    #     het_site_symbol      [ 8 - 10] == to link to _entity.id from FORMUL
    #     het_site_chain       [13]      == ????
    #     het_site_seqNum      [14 - 17] == sequence no, or -999 if more than 15
    #     het_site_iCode       [18]      == append to seq no
    #     het_atoms_number     [21 - 25] == THIS IS THE NUMBER OF HETATM LINES
    #                                       NOT A COUNT OF ATOMS
    #                                       By careful processing of the HETATM
    #                                       information, paying attention to
    #                                       occupancies, this number could
    #                                       be related to
    #                                         _chem_comp.number_atoms_all or
    #                                         _chem_comp.number_atoms_nh
    #                                       but we do not attempt this
    #     het_site_text        [31-70]  == _chem_comp.details
    #
    #

    if ($first_field eq 'HET') {
	$xlat_flag = $xlat_save;

	# parse field

	$het_site_symbol{$het_flag} = substr(($_), 8, 3);
	$het_site_chain{$het_flag} = substr(($_), 13, 1);
	$het_site_residue{$het_flag} = substr(($_), 14, 5);
	$het_atoms_number{$het_flag} = substr(($_), 21, 4);
	$het_site_text{$het_site_symbol{$het_flag}} = substr(($_), 31, 40);

	if ($het_site_chain{$het_flag} eq ' ') {
	    $het_site_chain{$het_flag} = '.';
	}

	++$het_flag;
    }

    #===================================================================
    #   Keyword HETNAM
    #
    #     hetnam_cont          [ 9 - 10] == continuation flag
    #     hetnam_symbol        [12 - 14] == to link to entity_id from FORMUL
    #     hetnam_text          [16 - 70] == text of chemical name
    #                                         _chem_comp.name and
    #                                         _entity_name_com.name
    #

    if ($first_field eq 'HETNAM') {
	$xlat_flag = $xlat_save;

	# parse field

	$hetnam_cont{$hetnam_flag} = substr(($_), 9, 2);
	$hetnam_symbol{$hetnam_flag} = substr(($_), 12, 3);
	$hetnam_text{$hetnam_flag} = substr(($_), 16, 55);
	if ($hetnam_cont{$hetnam_flag} eq '  ') {
	    $het_site_name{$hetnam_symbol{$hetnam_flag}} = (' ' . substr(($_),

	      16, 55));
	}
	else {
	    $het_site_name{$hetnam_symbol{$hetnam_flag}} =

	      ($het_site_name{$hetnam_symbol{$hetnam_flag}} . "\n  " .

	      substr(($_), 16, 55));
	}

	++$hetnam_flag;
    }

    #===================================================================
    #   Keyword HETSYN
    #
    #     hetsyn_cont          [ 9 - 10] == continuation flag
    #     hetsyn_symbol        [12 - 14] == to link to entity_id from FORMUL
    #     hetsyn_text          [16 - 70] == text of chemical name
    #                                         _entity_name_com.name
    #

    if ($first_field eq 'HETSYN') {
	$xlat_flag = $xlat_save;

	# parse field

	$hetsyn_cont{$hetsyn_flag} = substr(($_), 9, 2);
	$hetsyn_symbol{$hetsyn_flag} = substr(($_), 12, 3);
	$hetsyn_text{$hetsyn_flag} = substr(($_), 16, 55);
	if ($hetsyn_cont{$hetsyn_flag} eq '  ') {
	    $het_site_syn{$hetsyn_symbol{$hetsyn_flag}} = (substr(($_), 16,

	      55));
	}
	else {
	    $het_site_syn{$hetsyn_symbol{$hetsyn_flag}} =

	      ($het_site_syn{$hetsyn_symbol{$hetsyn_flag}} . substr(($_), 16,

	      55));
	}

	++$hetsyn_flag;
    }

    #===========================================================================
    #   Keyword HYDBND
    #
    #   Introduced with the February 1996 PDB format
    #
    #   There is no way to define the hydrogen atom of a hydrogen bond in mmCIF
    #   we treat it as a partner in a hydrogen bond with role "hydrogen"
    #
    #
    #       hb_atom_beg            [13-16]     = _struct_conn.ptnr1_label_atom_id
    #       hb_alt_loc_beg            [17]     = _struct_conn.ptnr1_label_alt_id
    #       hb_res_name_beg        [18-20]     = _struct_conn.ptnr1_label_comp_id
    #       hb_chain_id_beg           [22]     = _struct_conn.ptnr1_label_asym_id
    #       hb_res_seq_num_beg     [24-27]     = _struct_conn.ptnr1_auth_seq_id
    #       hb_icode_beg              [28]     append to
    #                                            _struct_conn.ptnr1_auth_seq_id
    #       hb_name_ha             [30-33]     = _struct_conn.ptnr1_label_atom_id
    #       hb_alt_loc_ha             [34]     = _struct_conn.ptnr1_label_alt_id
    #       hb_chain_id_ha            [36]     = _struct_conn.ptnr1_label_asym_id
    #       hb_res_seq_num_ha      [37-41]     = _struct_conn.ptnr1_auth_seq_id
    #       hb_icode_ha               [42]     append to
    #                                            _struct_conn.ptnr1_auth_seq_id
    #       hb_atom_end            [44-47]     = _struct_conn.ptnr2_label_atom_id
    #       hb_alt_loc_end            [48]     = _struct_conn.ptnr2_label_alt_id
    #       hb_res_name_end        [49-51]     = _struct_conn.ptnr2_label_comp_id
    #       hb_chain_id_end           [53]     = _struct_conn.ptnr2_label_asym_id
    #       hb_res_seq_num_end     [55-58]     = _struct_conn.ptnr2_auth_seq_id
    #       hb_icode_end              [59]     append to
    #                                            _struct_conn.ptnr2_auth_seq_id
    #       hb_symop1              [60-65]     = _struct_conn.ptnr1_symmetry
    #       hb_symop2              [67-72]     = _struct_conn.ptnr2_symmetry
    #

    if ($first_field eq 'HYDBND') {
	$xlat_flag = $xlat_save;

	$hb_atom_beg{++$hydbnd_flag} = substr(($_), 13, 4);
	$hb_alt_loc_beg{$hydbnd_flag} = substr(($_), 17, 1);
	$hb_res_name_beg{$hydbnd_flag} = substr(($_), 18, 3);
	$hb_chain_id_beg{$hydbnd_flag} = substr(($_), 22, 1);
	$hb_res_seq_num_beg{$hydbnd_flag} = substr(($_), 24, 5);
	$hb_atom_ha{$hydbnd_flag} = substr(($_), 30, 4);
	$hb_alt_loc_ha{$hydbnd_flag} = substr(($_), 34, 1);
	$hb_chain_id_ha{$hydbnd_flag} = substr(($_), 36, 1);
	$hb_res_seq_num_ha{$hydbnd_flag} = substr(($_), 38, 5);
	$hb_atom_end{$hydbnd_flag} = substr(($_), 44, 4);
	$hb_alt_loc_end{$hydbnd_flag} = substr(($_), 48, 1);
	$hb_res_name_end{$hydbnd_flag} = substr(($_), 49, 3);
	$hb_chain_id_end{$hydbnd_flag} = substr(($_), 53, 1);
	$hb_res_seq_num_end{$hydbnd_flag} = substr(($_), 55, 5);
	$hb_symm_1{$hydbnd_flag} = substr(($_), 60, 6);
	$hb_symm_2{$hydbnd_flag} = substr(($_), 67, 6);

	{
	    #
	    #
	    # fix up atom_name by squeezing out blanks in the middle
	    #
	    $temp_a_name = $hb_atom_beg{$hydbnd_flag};
	    if (substr($temp_a_name, 3, 1) eq ' ') {
		$temp_a_name = (substr($temp_a_name, 1,

		  2) . substr($temp_a_name, 4, 1) . ' ');
	    }
	    if (substr($temp_a_name, 2, 1) eq ' ') {
		$temp_a_name = (' ' . substr($temp_a_name, 1,

		  1) . substr($temp_a_name, 3, 2));
	    }
	    if ($temp_a_name eq '    ') {
		$temp_a_name = ' .  ';
	    }
	    $ret_val = $temp_a_name;

	    $temp_name = $ret_val;
	}
	$hb_atom_beg{$hydbnd_flag} = $temp_name;
	{
	    #
	    #
	    # fix up atom_name by squeezing out blanks in the middle
	    #
	    $temp_a_name = $hb_atom_end{$hydbnd_flag};
	    if (substr($temp_a_name, 3, 1) eq ' ') {
		$temp_a_name = (substr($temp_a_name, 1,

		  2) . substr($temp_a_name, 4, 1) . ' ');
	    }
	    if (substr($temp_a_name, 2, 1) eq ' ') {
		$temp_a_name = (' ' . substr($temp_a_name, 1,

		  1) . substr($temp_a_name, 3, 2));
	    }
	    if ($temp_a_name eq '    ') {
		$temp_a_name = ' .  ';
	    }
	    $ret_val = $temp_a_name;

	    $temp_name = $ret_val;
	}
	$hb_atom_end{$hydbnd_flag} = $temp_name;
	{
	    #
	    #
	    # fix up atom_name by squeezing out blanks in the middle
	    #
	    $temp_a_name = $hb_atom_ha{$hydbnd_flag};
	    if (substr($temp_a_name, 3, 1) eq ' ') {
		$temp_a_name = (substr($temp_a_name, 1,

		  2) . substr($temp_a_name, 4, 1) . ' ');
	    }
	    if (substr($temp_a_name, 2, 1) eq ' ') {
		$temp_a_name = (' ' . substr($temp_a_name, 1,

		  1) . substr($temp_a_name, 3, 2));
	    }
	    if ($temp_a_name eq '    ') {
		$temp_a_name = ' .  ';
	    }
	    $ret_val = $temp_a_name;

	    $temp_name = $ret_val;
	}
	$hb_atom_ha{$hydbnd_flag} = $temp_name;
	if ($hb_alt_loc_beg{$hydbnd_flag} eq ' ') {
	    $hb_alt_loc_beg{$hydbnd_flag} = '.';
	}
	if ($hb_alt_loc_end{$hydbnd_flag} eq ' ') {
	    $hb_alt_loc_end{$hydbnd_flag} = '.';
	}
	if ($hb_alt_loc_ha{$hydbnd_flag} eq ' ') {
	    $hb_alt_loc_ha{$hydbnd_flag} = '.';
	}
	if ($hb_res_name_beg{$hydbnd_flag} eq '   ') {
	    $hb_res_name_beg{$hydbnd_flag} = ' . ';
	}
	if ($hb_res_name_end{$hydbnd_flag} eq '   ') {
	    $hb_res_name_end{$hydbnd_flag} = ' . ';
	}
	if ($hb_res_seq_num_beg{$hydbnd_flag} eq '     ') {
	    $hb_res_seq_num_beg{$hydbnd_flag} = '  .  ';
	}
	if ($hb_res_seq_num_end{$hydbnd_flag} eq '     ') {
	    $hb_res_seq_num_end{$hydbnd_flag} = '  .  ';
	}
	if ($hb_res_seq_num_ha{$hydbnd_flag} eq '     ') {
	    $hb_res_seq_num_ha{$hydbnd_flag} = '  .  ';
	}
	if ($hb_chain_id_beg{$hydbnd_flag} eq ' ') {
	    $hb_chain_id_beg{$hydbnd_flag} = $bcid;
	}
	if ($hb_chain_id_end{$hydbnd_flag} eq ' ') {
	    $hb_chain_id_end{$hydbnd_flag} = $bcid;
	}
	if ($hb_chain_id_ha{$hydbnd_flag} eq ' ') {
	    $hb_chain_id_ha{$hydbnd_flag} = $bcid;
	}
	if ($hb_symm_1{$hydbnd_flag} eq '      ') {
	    $hb_symm_1{$hydbnd_flag} = '   .   ';
	}
	else {
	    $hb_symm_1{$hydbnd_flag} = (substr($hb_symm_1{$hydbnd_flag}, 1,

	      3) . '_' . substr($hb_symm_1{$hydbnd_flag}, 4, 3));
	}
	if ($hb_symm_2{$hydbnd_flag} eq '      ') {
	    $hb_symm_2{$hydbnd_flag} = '   .   ';
	}
	else {
	    $hb_symm_2{$hydbnd_flag} = (substr($hb_symm_2{$hydbnd_flag}, 1,

	      3) . '_' . substr($hb_symm_2{$hydbnd_flag}, 4, 3));
	}
    }

    #==================================================================
    #  Keyword JRNL
    #
    # As defined by the PDB, this is the primary citation that matches the
    # given coordinate set. It is written before the REMARK 2 record
    #
    #  "primary"                     =   _citation.id
    #                                =   _citation_author.citation_id
    #  "yes"/"no"                    =   _citation.coordinate_linkage
    #  jrnl_rec_type   [13-16]       =
    #  jrnl_cont       [17-18]       =
    #
    #AUTH
    #  jrnl_auth       [20-70]       =   _citation_author.name
    #
    #TITL
    #  jrnl_titl       [20-70]       =   _citation.title
    #
    #REF
    #  jrnl_ref_jour   [20-47]       =   _citation.journal_abbrev (this is not
    #                                        always abbreviated but it will do)
    #  jrnl_ref_vol    [53-55]       =   _citation.journal_volume
    #      "?"                       =   _citation.journal_issue
    #  jrnl_ref_page   [57-61]       =   _citation.page_first
    #     "?"                        =   _citation.page_last
    #  jrnl_ref_year   [63-66]       =   _citation.year
    #
    #PUBL
    #  jrnl_pub_pub    [20-70]       =  _citation.book_publisher
    #
    #REFN
    #  jrnl_astm       [25-30]       =  _citation.journal_id_ASTM
    #  jrnl_country    [33-34]       =  _citation.country
    #  jrnl_isbn       [41-65]       =  _citation.journal_id_ISSN or
    #                                =  _citation.book_id_ISBN
    #     "?"                        =  _citation.abstract
    #
    #                                =  _citation.details

    if ($first_field eq 'JRNL') {
	$xlat_flag = $xlat_save;
	$flush_refs = 1;

	$jrnl_rec_type = substr(($_), 13, 4);
	$jrnl_cont = substr(($_), 17, 2);
	$jrnl_title = substr(($_), 20, 51);
	$text = substr(($_), 20, 51);
	$jrnl_auth = $text;
	if ($convtext eq 'yes') {
	    #
	    # apply PDB typsetting codes if any to a line
	    #
	    {
		$lx_tl = length($text);
		$tx_tl = $text;
		$lostr = '';
		for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
		    $cx_tl = substr($tx_tl, $ix_tl, 1);
		    $cx_tl = substr(($lcaz . $cx_tl), index(($UCAZ . $cx_tl),

		      $cx_tl), 1);
		    $lostr = ($lostr . $cx_tl);
		}
	    }

	    $lstr = length($lostr);
	    $mystr = '';
	    $pchar = ' ';
	    for ($qtsi = 1; $qtsi <= $lstr; ++$qtsi) {
		$mychar = substr($lostr, $qtsi, 1);
		if ($pchar eq ' ' || $pchar eq ',' || $pchar eq '.' ||

		  $pchar eq '(' || $pchar eq '*' || $pchar eq '/') {
		    $mychar = substr(($UCAZ . $mychar),

		      index(($lcaz . $mychar), $mychar), 1);
		}
		if (($mychar ne '*' && $mychar ne "\$" && $mychar ne '/') ||

		  ($mychar eq $pchar)) {	#???
		    $mystr = ($mystr . $mychar);
		}
		if ($pchar eq '/') {
		    if ($mychar eq "\$" || $mychar eq '-') {
			$pchar = $mychar;
		    }
		}
		else {
		    $pchar = $mychar;
		}
	    }
	    $ret_val = $mystr;

	    $text = $ret_val;
	}

	$jrnl_title = $text;
	$cit_flag = 1;
	$primary = 'yes';
	$cit_refNum{$cit_flag} = 'primary';

	if ($jrnl_rec_type eq 'TITL' && $jrnl_cont eq '  ') {
	    $cit_title_1{$cit_flag} = $jrnl_title;
	    $cit_title_2{$cit_flag} = '';
	}
	if ($jrnl_rec_type eq 'TITL' && $jrnl_cont ne '  ') {
	    if ($cit_title_2{$cit_flag} eq '') {
		$cit_title_2{$cit_flag} = $jrnl_title;
	    }
	    else {
		$cit_title_2{$cit_flag} = ($cit_title_2{$cit_flag} . "\n  " .

		  $jrnl_title);
	    }
	}

	if ($jrnl_rec_type eq 'AUTH' && $jrnl_cont eq '  ') {
	    $cit_auth_1{$cit_flag} = $jrnl_auth;
	    $cit_auth_2{$cit_flag} = '';
	}

	if ($jrnl_rec_type eq 'AUTH' && $jrnl_cont ne '  ') {
	    $cit_auth_2{$cit_flag} = ($cit_auth_2{$cit_flag} . $jrnl_auth);
	}
	if ($jrnl_rec_type eq 'REF ' && $jrnl_cont eq '  ') {
	    $jour_1{$cit_flag} = substr(($_), 20, 28);
	    $jour_2{$cit_flag} = '';
	    $volu{$cit_flag} = substr(($_), 52, 4);
	    $page{$cit_flag} = substr(($_), 57, 5);
	    $year{$cit_flag} = substr(($_), 63, 4);
	    $jrnl_pub_pub_1{$cit_flag} = '?';
	}
	if ($jrnl_rec_type eq 'REF ' && $jrnl_cont ne '  ') {
	    if ($jour_2{$cit_flag} eq '') {
		$jour_2{$cit_flag} = substr(($_), 20, 28);
	    }
	    else {
		$jour_2{$cit_flag} = ($jour_2{$cit_flag} . "\n  " .

		  substr(($_), 20, 28));
	    }
	}
	if ($jrnl_rec_type eq 'PUBL' && $jrnl_cont eq '  ') {
	    $jrnl_pub_pub{$cit_flag} = substr(($_), 20, 51);
	    $jour_1{$cit_flag} = '?';
	    if ($volu{$cit_flag} eq '' || $volu{$cit_flag} eq '    ') {
		$volu{$cit_flag} = '?';
	    }
	    $page{$cit_flag} = '?';
	    $year{$cit_flag} = '?';
	}
	if ($jrnl_rec_type eq 'PUBL' && $jrnl_cont eq '  ') {
	    $jrnl_pub_pub_1{$cit_flag} = substr(($_), 20, 51);
	    $jrnl_pub_pub_2{$cit_flag} = '';
	}
	if ($jrnl_rec_type eq 'PUBL' && $jrnl_cont ne '  ') {
	    if ($jrnl_pub_pub_2{$cit_flag} eq '') {
		$jrnl_pub_pub_2{$cit_flag} = substr(($_), 20, 51);
	    }
	    else {
		$jrnl_pub_pub_2{$cit_flag} = ($jrnl_pub_pub_2{$cit_flag} .

		  "\n  " . substr(($_), 20, 51));
	    }
	}
	if ($jrnl_rec_type eq 'REFN') {
	    $astm{$cit_flag} = substr(($_), 25, 6);
	    $country{$cit_flag} = substr(($_), 33, 2);
	    $issn_isbn{$cit_flag} = substr(($_), 36, 4);
	    if ($issn_isbn{$cit_flag} eq '    ' &&

	      substr($jour_1{$cit_flag}, 1, 9) ne 'TO BE PUB') {
		if ($jrnl_pub_pub_1{$cit_flag} ne '?') {
		    $issn_isbn{$cit_flag} = 'ISBN';
		}
		if ($volu{$cit_flag} eq '' || $volu{$cit_flag} eq '?' ||

		  $volu{$cit_flag} eq '    ') {
		    $issn_isbn{$cit_flag} = 'ISBN';
		}
	    }
	    if ($issn_isbn{$cit_flag} ne 'ISBN') {
		$isbn{$cit_flag} = '?';
		$issn{$cit_flag} = substr(($_), 41, 25);
	    }
	    else {
		$issn{$cit_flag} = '?';
		$isbn{$cit_flag} = substr(($_), 41, 25);
	    }
	    $csd{$cit_flag} = substr(($_), 67, 4);
	    if ($csd{$cit_flag} eq '    ') {
		$csd{$cit_flag} = '?';
	    }
	}
    }

    #====================================================================
    #  Keyword KEYWRD
    #
    #       keywrd_list [11-70]     ==  _struct_keywords.text
    #       from HEADER:
    #         head_PDB_code         ==  _struct_keywords.entry_id

    if ($first_field eq 'KEYWRD' || $first_field eq 'KEYWDS') {
	$xlat_flag = $xlat_save;

	$keywrd_list = substr(($_), 11, 60);
	#
	if ($keywrd_flag == 0) {
	    $keywrd_tail = '';
	    $key_save{++$keywrd_flag} = "\n\n\n";
	    $key_save{++$keywrd_flag} = "#############################\n";
	    $key_save{++$keywrd_flag} = "#                           #\n";
	    $key_save{++$keywrd_flag} = "# STRUCT_KEYWORDS           #\n";
	    $key_save{++$keywrd_flag} = "#                           #\n";
	    $key_save{++$keywrd_flag} = "#############################\n\n";
	    $key_save{++$keywrd_flag} = "loop_\n";
	    $key_save{++$keywrd_flag} = "_struct_keywords.entry_id\n";
	    $key_save{++$keywrd_flag} = "_struct_keywords.text\n";
	}
	if ($key_tail ne '') {
	    --$keywrd_flag;
	    $keywrd_list = ($key_tail . $keywrd_list);
	}
	{
	    $num_keys = (@keyslist = split($comma, $keywrd_list, 9999));
	    if ($num_keys >= 1 && $keyslist[$num_keys] eq '' &&

	      $comma eq ' ') {
		--$num_keys;
	    }
	}
	for ($ii = 1; $ii <= $num_keys; ++$ii) {
	    {
		$num_k_split = (@keys_split = split(' ', $keyslist[$ii],

		  9999));
		if ($num_k_split >= 1 && $keys_split[$num_k_split] eq '' &&

		  ' ' eq ' ') {
		    --$num_k_split;
		}
	    }
	    $keyslist[$ii] = '';
	    if ($num_k_split > 0) {
		$keyslist[$ii] = $keys_split[1];
		for ($j = 2; $j <= $num_k_split; ++$j) {
		    $keyslist[$ii] = ($keyslist[$ii] . ' ' . $keys_split[$j]);
		}
		$key_save{++$keywrd_flag} = sprintf("%4s  '%s'\n",

		  $head_PDB_code, $keyslist[$ii]);
	    }
	    $key_tail = '';
	    if ($num_keys > 0) {
		$key_tail = $keyslist[$num_keys];
	    }
	}
    }

    #===========================================================================
    #   Keyword LINK
    #
    #   Introduced with the February 1996 PDB format
    #
    #       lk_atom_beg            [13-16]     = _struct_conn.ptnr1_label_atom_id
    #       lk_alt_loc_beg            [17]     = _struct_conn.ptnr1_label_alt_id
    #       lk_res_name_beg        [18-20]     = _struct_conn.ptnr1_label_comp_id
    #       lk_chain_id_beg           [22]     = _struct_conn.ptnr1_label_asym_id
    #       lk_res_seq_num_beg     [23-26]     = _struct_conn.ptnr1_auth_seq_id
    #       lk_icode_beg              [27]     append to
    #                                            _struct_conn.ptnr1_auth_seq_id
    #       lk_atom_end            [43-46]     = _struct_conn.ptnr2_label_atom_id
    #       lk_alt_loc_end            [47]     = _struct_conn.ptnr2_label_alt_id
    #       lk_res_name_end        [48-50]     = _struct_conn.ptnr2_label_comp_id
    #       lk_chain_id_end           [52]     = _struct_conn.ptnr2_label_asym_id
    #       lk_res_seq_num_end     [53-56]     = _struct_conn.ptnr2_auth_seq_id
    #       lk_icode_end              [57]     append to
    #                                            _struct_conn.ptnr2_auth_seq_id
    #       lk_symop1              [60-65]     = _struct_conn.ptnr1_symmetry
    #       lk_symop2              [67-72]     = _struct_conn.ptnr2_symmetry
    #

    if ($first_field eq 'LINK') {
	$xlat_flag = $xlat_save;

	$lk_atom_beg{++$link_flag} = substr(($_), 13, 4);
	$lk_alt_loc_beg{$link_flag} = substr(($_), 17, 1);
	$lk_res_name_beg{$link_flag} = substr(($_), 18, 3);
	$lk_chain_id_beg{$link_flag} = substr(($_), 22, 1);
	$lk_res_seq_num_beg{$link_flag} = substr(($_), 23, 5);
	$lk_atom_end{$link_flag} = substr(($_), 43, 4);
	$lk_alt_loc_end{$link_flag} = substr(($_), 47, 1);
	$lk_res_name_end{$link_flag} = substr(($_), 48, 3);
	$lk_chain_id_end{$link_flag} = substr(($_), 52, 1);
	$lk_res_seq_num_end{$link_flag} = substr(($_), 53, 5);
	$lk_symm_1{$link_flag} = substr(($_), 60, 6);
	$lk_symm_2{$link_flag} = substr(($_), 67, 6);

	{
	    #
	    #
	    # fix up atom_name by squeezing out blanks in the middle
	    #
	    $temp_a_name = $lk_atom_beg{$link_flag};
	    if (substr($temp_a_name, 3, 1) eq ' ') {
		$temp_a_name = (substr($temp_a_name, 1,

		  2) . substr($temp_a_name, 4, 1) . ' ');
	    }
	    if (substr($temp_a_name, 2, 1) eq ' ') {
		$temp_a_name = (' ' . substr($temp_a_name, 1,

		  1) . substr($temp_a_name, 3, 2));
	    }
	    if ($temp_a_name eq '    ') {
		$temp_a_name = ' .  ';
	    }
	    $ret_val = $temp_a_name;

	    $temp_name = $ret_val;
	}
	$lk_atom_beg{$link_flag} = $temp_name;
	{
	    #
	    #
	    # fix up atom_name by squeezing out blanks in the middle
	    #
	    $temp_a_name = $lk_atom_end{$link_flag};
	    if (substr($temp_a_name, 3, 1) eq ' ') {
		$temp_a_name = (substr($temp_a_name, 1,

		  2) . substr($temp_a_name, 4, 1) . ' ');
	    }
	    if (substr($temp_a_name, 2, 1) eq ' ') {
		$temp_a_name = (' ' . substr($temp_a_name, 1,

		  1) . substr($temp_a_name, 3, 2));
	    }
	    if ($temp_a_name eq '    ') {
		$temp_a_name = ' .  ';
	    }
	    $ret_val = $temp_a_name;

	    $temp_name = $ret_val;
	}
	$lk_atom_end{$link_flag} = $temp_name;
	if ($lk_alt_loc_beg{$link_flag} eq ' ') {
	    $lk_alt_loc_beg{$link_flag} = '.';
	}
	if ($lk_alt_loc_end{$link_flag} eq ' ') {
	    $lk_alt_loc_end{$link_flag} = '.';
	}
	if ($lk_res_name_beg{$link_flag} eq '   ') {
	    $lk_res_name_beg{$link_flag} = ' . ';
	}
	if ($lk_res_name_end{$link_flag} eq '   ') {
	    $lk_res_name_end{$link_flag} = ' . ';
	}
	if ($lk_chain_id_beg{$link_flag} eq ' ') {
	    $lk_chain_id_beg{$link_flag} = $bcid;
	}
	if ($lk_chain_id_end{$link_flag} eq ' ') {
	    $lk_chain_id_end{$link_flag} = $bcid;
	}
	if ($lk_symm_1{$link_flag} eq '      ') {
	    $lk_symm_1{$link_flag} = '   .   ';
	}
	else {
	    $lk_symm_1{$link_flag} = (substr($lk_symm_1{$link_flag}, 1,

	      3) . '_' . substr($lk_symm_1{$link_flag}, 4, 3));
	}
	if ($lk_symm_2{$link_flag} eq '      ') {
	    $lk_symm_2{$link_flag} = '   .   ';
	}
	else {
	    $lk_symm_2{$link_flag} = (substr($lk_symm_2{$link_flag}, 1,

	      3) . '_' . substr($lk_symm_2{$link_flag}, 4, 3));
	}
    }

    #=============================================================================
    #   Keyword MASTER
    #
    #   (used in END statement)

    if ($first_field eq 'MASTER') {
	$xlat_flag = $xlat_save;

	# parse totals

	$total_remark = substr(($_), 11, 5);
	$total_ftnote = substr(($_), 16, 5);
	$total_het = substr(($_), 21, 5);
	$total_helix = substr(($_), 26, 5);
	$total_sheet = substr(($_), 31, 5);
	$total_turn = substr(($_), 36, 5);
	$total_site = substr(($_), 41, 5);
	$total_o_s_m = substr(($_), 46, 5);
	$total_a_h = substr(($_), 51, 5);
	$total_ter = substr(($_), 56, 5);
	$total_conect = substr(($_), 61, 5);
	$total_seqres = substr(($_), 66, 5);
    }

    #=============================================================================
    #   Keyword MODEL

    if ($first_field eq 'MODEL') {
	$xlat_flag = $xlat_save;
	$model_flag = $Fld[2];
	$model_flags = 'yes';
	if ($model_flag eq '') {
	    $model_flag = '.';
	}
    }

    #===========================================================================
    #  Keyword MODRES
    #
    # In the 1995 format, a new record, MODRES, was added to provide
    # "descriptions of modifications (e.g., chemical or post-
    # translational) to protein and nucleic acid residues.  Inlcuded
    # are mapping between residue names given in a PDB entry
    # and standard residues."  We treat this record as if it were
    # a SEQADV with no database specified.  To complete the necessary
    # mmCIf category relationships, a dummy DBREF is created for
    # each chain involved.
    #
    #     MODRES           [1- 6]
    #     modres_idcode    [8-11]       = idcode of this entry (not used)
    #     modres_resName  [13-15]       = _struct_ref_seq_dif.mon_id
    #     modres_chainID   [ 17 ]       = _struct_ref.biol_id
    #     modres_seq      [19-23]       = combines seqNum and insertCode
    #                                     used to derive
    #                                     _struct_ref_seq_dif.seq_num 
    #     "."                           = _struct_ref.db_name
    #     "."
    #                                   = _struct_ref.db_code
    #     modres_dbRes    [25-27]       = _struct_ref_seq_dif.db_mon_id
    #     "."                           = _struct_ref_seq_dif.db_seq_num
    #     modres_conflict [30-70]       = _struct_ref_seq_dif.details

    if ($first_field eq 'MODRES') {
	$xlat_flag = $xlat_save;
	$modres_resName{++$modres_flag} = substr(($_), 13, 3);
	$modres_chainID{$modres_flag} = substr(($_), 17, 1);
	if ($modres_chainID{$modres_flag} eq ' ') {
	    $modres_chainID{$modres_flag} = $bcid;
	}
	$modres_seq{$modres_flag} = substr(($_), 19, 5);
	$modres_dbRes{$modres_flag} = substr(($_), 25, 3);
	$modres_conflict{$modres_flag} = substr(($_), 30, 41);
	if ($modres_dbSeq{$modres_flag} eq '      ') {
	    $modres_dbSeq{$modres_flag} = '.';
	}
	$modres_conflict{$modres_flag} = ('Chain ' .

	  $modres_chainID{$modres_flag} . ': ' .

	  $modres_conflict{$modres_flag});
	{
	    $numx = (@dblist = split(' ', $modres_conflict{$modres_flag},

	      9999));
	    if ($numx >= 1 && $dblist[$numx] eq '' && ' ' eq ' ') {
		--$numx;
	    }
	}
	$modres_conflict{$modres_flag} = '.';
	if ($numx > 0) {
	    $modres_conflict{$modres_flag} = $dblist[1];
	    for ($j = 2; $j <= $numx; ++$j) {
		$modres_conflict{$modres_flag} =

		  ($modres_conflict{$modres_flag} . ' ' . $dblist[$j]);
	    }
	    if ($numx > 1) {
		$modres_conflict{$modres_flag} = ("'" .

		  $modres_conflict{$modres_flag} . "'");
	    }
	}
    }

    #============================================================================
    #   Keyword MTRIX
    #

    if ($first_field eq 'MTRIX1' || $first_field eq 'MTRIX2' ||

      $first_field eq 'MTRIX3') {
	$xlat_flag = $xlat_save;

	$mtrix_col1 = substr(($_), 11, 10);
	$mtrix_col2 = substr(($_), 21, 10);
	$mtrix_col3 = substr(($_), 31, 10);
	$mtrix_col4 = substr(($_), 46, 10);
	# print loop headers

	if ($mtrix_flag eq '0') {	#???
	    $mat_save{++$mtrix_flag} = "\n\n\n";
	    $mat_save{++$mtrix_flag} = "##############################\n";
	    $mat_save{++$mtrix_flag} = "#                            #\n";
	    $mat_save{++$mtrix_flag} = "# STRUCT_NCS_OPER            #\n";
	    $mat_save{++$mtrix_flag} = "#                            #\n";
	    $mat_save{++$mtrix_flag} = "##############################\n";

	    $mat_save{++$mtrix_flag} = "\n";

	    $mat_save{++$mtrix_flag} =

	      "# **** WARNING ****  Domain information needed \n";
	    $warning_list{++$warning_flag} =

	      "#=# STRUCT_NCS_OPER:  Domain information needed\n";

	    $mat_save{++$mtrix_flag} = "\nloop_ \n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.id\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.code\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[1][1]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[1][2]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[1][3]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.vector[1] \n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[2][1]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[2][2]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[2][3]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.vector[2] \n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[3][1]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[3][2]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.matrix[3][3]\n";
	    $mat_save{++$mtrix_flag} = "_struct_ncs_oper.vector[3] \n";
	}

	$mtrix_id = substr(($_), 8, 3);
	$mtrix_given = substr(($_), 60, 1);
	$x_given = 'generate';
	if ($mtrix_given ne ' ') {
	    $x_given = 'given';
	}
	if ($first_field eq 'MTRIX1') {
	    $mat_save{++$mtrix_flag} = sprintf("%3s    %s\n", $mtrix_id,

	      $x_given);
	}
	$mat_save{++$mtrix_flag} = ($mtrix_col1 . ' ' . $mtrix_col2 . ' ' .

	  $mtrix_col3 . ' ' . $mtrix_col4 . "\n");
    }

    #===========================================================================
    #  Keyword OBSLTE:  see SPRSDE, below 
    #
    #============================================================================
    #  Keyword ORIGX
    #
    # _database_pdb_matrix.origx[1][1] .. [3][3]
    # _database_pdb_matrix.origx_vector[1]  .. _3

    if ($first_field eq 'ORIGX1' || $first_field eq 'ORIGX2' ||

      $first_field eq 'ORIGX3') {
	$xlat_flag = $xlat_save;

	$origx_col1 = substr(($_), 11, 10);
	$origx_col2 = substr(($_), 21, 10);
	$origx_col3 = substr(($_), 31, 10);
	$origx_col4 = substr(($_), 46, 10);

	# print loop headers

	if ($origx_flag eq '0') {	#???
	    $om_save{++$origx_flag} = "\n\n\n";

	    $om_save{++$origx_flag} = "\nloop_ \n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.entry_id\n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[1][1]\n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[1][2]\n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[1][3]\n";
	    $om_save{++$origx_flag} =

	      "_database_pdb_matrix.origx_vector[1] \n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[2][1]\n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[2][2]\n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[2][3]\n";
	    $om_save{++$origx_flag} =

	      "_database_pdb_matrix.origx_vector[2] \n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[3][1]\n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[3][2]\n";
	    $om_save{++$origx_flag} = "_database_pdb_matrix.origx[3][3]\n";
	    $om_save{++$origx_flag} =

	      "_database_pdb_matrix.origx_vector[3] \n";
	    $om_save{++$origx_flag} = ('  ' . $head_PDB_code . "\n\n");
	}

	$origx_id = substr(($_), 8, 3);
	$om_save{++$origx_flag} = ($origx_col1 . ' ' . $origx_col2 . ' ' .

	  $origx_col3 . ' ' . $origx_col4 . "\n");
    }

    #===========================================================================
    #   Keyword REMARK
    #
    #
    #  print all citations from JNRL and REMARK 1 records
    #
    #  First check if it is time to flush references
    #
    if ($flush_refs == 1) {
	$remark_number = substr(($_), 8, 3);
	if (($first_field eq 'REMARK' && $remark_number eq '  2' &&	#???

	  $Fld[3] eq 'RESOLUTION.') ||

	  (($first_field ne 'REMARK') && ($first_field ne 'JRNL'))) {
	    if ($jrnl_flag eq '1') {	#???
		printf (("\nloop_\n"));
		printf (("_citation.id\n"));
		printf (("_citation.coordinate_linkage\n"));
		printf (("_citation.title\n"));
		printf (("_citation.country\n"));
		printf (("_citation.journal_abbrev\n"));
		printf (("_citation.journal_volume\n"));
		printf (("_citation.journal_issue\n"));
		printf (("_citation.page_first\n"));
		printf (("_citation.year\n"));
		printf (("_citation.journal_id_ASTM\n"));
		printf (("_citation.journal_id_ISSN\n"));
		printf (("_citation.journal_id_CSD\n"));
		printf (("_citation.book_title\n"));
		printf (("_citation.book_publisher\n"));
		printf (("_citation.book_id_ISBN\n"));
		printf (("_citation.details\n"));
		++$jrnl_flag;
	    }
	    $cit_decr = 0;
	    if ($primary) {
		$cit_decr = 1;
	    }
	    for ($i = 1; $i <= $cit_flag; ++$i) {
		if ($i eq '1' && $primary) {	#???
		    printf ((" \nprimary   yes\n"));
		}
		else {
		    printf " \n%3s       no\n", $i - $cit_decr;
		    if ($i - $cit_decr != $cit_refNum{$i}) {
			$warning_list{++$warning_flag} =

			  sprintf("#=# CITATION: Mismatch PDB refNum %s to id %s\n",

			  $cit_refNum{$i}, $i - $cit_decr);
		    }
		}

		# for books

		#       _citation.title	                   == TITL (if present)
		#       _citation.country		   == country[i]
		#       _citation.journal_abbrev           == ?
		#       _citation.journal_volume           == volu[i]
		#       _citation.journal_issue            == ?
		#       _citation.page_first               == ?
		#       _citation.year                     == year[i]
		#       _citation.journal_id_ASTM       == ?
		#       _citation.journal_id_ISSN       == ?
		#       _citation.journal_id_PDB        == ?
		#       _citation.book_title               == REF (jour_x)
		#       _citation.book_publisher           == jrnl_pub_pub_x[i]
		#       _citation.book_id_ISBN          == isbn[i]
		#       _citation.details          == ?

		if ($jrnl_pub_pub_1{$i} ne '?' || $issn_isbn{$i} eq 'ISBN') {
		    if ($country{$i} eq '  ') {
			$country{$i} = '?';
		    }
		    if ($jour_1{$i} eq '                            ') {
			$jour_1{$i} = '?';
		    }
		    if ($volu{$i} eq '    ') {
			$volu{$i} = '?';
		    }
		    if ($year{$i} eq '    ') {
			$year{$i} = '?';
		    }
		    if ($page{$i} eq '     ') {
			$page{$i} = '?';
		    }
		    if ($cit_title_1{$i}) {
			printf "; %s\n", $cit_title_1{$i};
		    }
		    else {
			printf ((' ? '));
		    }
		    if ($cit_title_2{$i}) {
			printf "  %s\n", $cit_title_2{$i};
		    }
		    if ($cit_title_1{$i}) {
			printf ((";\n"));
		    }
		    printf " %2s ? %3s ? %5s %4s ? ? %4s\n", $country{$i},

		      $volu{$i}, $page{$i}, $year{$i}, $csd{$i};

		    if (!$jour_2{$i}) {
			printf " '%28s' \n", $jour_1{$i};
		    }

		    if ($jour_2{$i}) {
			printf "; %28s\n  %s\n;\n", $jour_1{$i}, $jour_2{$i};
		    }

		    if ($jrnl_pub_pub_1{$i}) {
			printf ";  %s \n", $jrnl_pub_pub_1{$i};
		    }
		    if ($jrnl_pub_pub_2{$i}) {
			printf "   %s \n", $jrnl_pub_pub_2{$i};
		    }
		    if ($jrnl_pub_pub_1{$i}) {
			printf ((";\n"));
		    }
		    printf " '%25s' ? \n", $isbn{$i};
		}

		else {
		    # for journals

		    if ($cit_title_1{$i}) {
			printf "; %s\n", $cit_title_1{$i};
		    }
		    if ($cit_title_2{$i}) {
			printf "  %s\n", $cit_title_2{$i};
		    }
		    if ($country{$i} eq '  ') {
			$country{$i} = '?';
		    }
		    if ($volu{$i} eq '    ') {
			$volu{$i} = '?';
		    }
		    if ($year{$i} eq '    ') {
			$year{$i} = '?';
		    }
		    if ($page{$i} eq '     ') {
			$page{$i} = '?';
		    }
		    if (!$jour_2{$i}) {
			printf

			  ";\n %2s '%28s' %4s  ?   %5s   %4s \n'%-15s' '%15s' %4s ? ? ? ?\n",

			  $country{$i}, $jour_1{$i}, $volu{$i}, $page{$i},

			  $year{$i}, $astm{$i}, $issn{$i}, $csd{$i};
		    }
		    if ($jour_2{$i}) {
			printf ((";\n %2s \n; %-28s\n  %s\n;\n" .

			  " %4s  ?   %5s   %4s \n'%-15s' '%15s' %4s ? ? ? ?\n"),

			  $country{$i}, $jour_1{$i}, $jour_2{$i}, $volu{$i},

			  $page{$i}, $year{$i}, $astm{$i}, $issn{$i},

			  $csd{$i});
		    }
		}
	    }
	    # Loop Editor List

	    for ($i = 1; $i <= $cit_flag; ++$i) {
		if ($cit_edit_1{$i}) {
		    printf (("\nloop_\n"));
		    printf (("_citation_editor.citation_id\n"));
		    printf (("_citation_editor.name\n"));
		    last;
		}
	    }
	    for ($i = 1; $i <= $cit_flag; ++$i) {
		if ($cit_edit_1{$i}) {
		    {
			$num_edit = (@editors = split($comma, $cit_edit_1{$i},

			  9999));
			if ($num_edit >= 1 && $editors[$num_edit] eq '' &&

			  $comma eq ' ') {
			    --$num_edit;
			}
		    }
		    for ($ii = 1; $ii <= $num_edit; ++$ii) {
			{
			    $num_e_split = (@e_split = split(' ',

			      $editors[$ii], 9999));
			    if ($num_e_split >= 1 &&

			      $e_split[$num_e_split] eq '' && ' ' eq ' ') {
				--$num_e_split;
			    }
			}
			$editors[$ii] = '';
			if ($num_e_split > 0) {
			    $editors[$ii] = $e_split[1];
			    for ($j = 2; $j <= $num_e_split; ++$j) {
				$editors[$ii] = ($editors[$ii] . ' ' .

				  $e_split[$j]);
			    }
			}
			if ($auth_convtext eq 'yes' ||

			  ($auth_convtext eq 'conditional' &&

			  $convtext eq 'yes')) {
			    {
				#
				# produce a CIF-style name from a PDB name
				#
				# begin by applying typesetting codes if any
				# but always treat "-" and "'"  as breaks for capitalization
				# in names
				#
				{
				    $lx_tl = length($editors[$ii]);
				    $tx_tl = $editors[$ii];
				    $lostr = '';
				    for ($ix_tl = 1; $ix_tl <= $lx_tl;

				    ++$ix_tl) {
					$cx_tl = substr($tx_tl, $ix_tl, 1);
					$cx_tl = substr(($lcaz . $cx_tl),

					  index(($UCAZ . $cx_tl), $cx_tl), 1);
					$lostr = ($lostr . $cx_tl);
				    }
				}

				$lstr = length($lostr);
				$mystr = '';
				$pchar = ' ';
				for ($qnsi = 1; $qnsi <= $lstr; ++$qnsi) {
				    $mychar = substr($lostr, $qnsi, 1);
				    if ($pchar eq ' ' || $pchar eq ',' ||

				      $pchar eq '.' || $pchar eq '-' ||

				      $pchar eq "'" || $pchar eq '(' ||

				      $pchar eq '*' || $pchar eq '/') {
					$mychar = substr(($UCAZ . $mychar),

					  index(($lcaz . $mychar), $mychar),

					  1);
				    }
				    if (($mychar ne '*' && $mychar ne "\$" &&

				      $mychar ne '/') ||

				      ($mychar eq $pchar)) {	#???
					$mystr = ($mystr . $mychar);
				    }
				    if ($pchar eq '/') {
					if ($mychar eq "\$" ||

					  $mychar eq '-') {
					    $pchar = $mychar;
					}
					# end if( mychar == "$" || mychar == "-" ) 

					;
				    }
				    else {
					$pchar = $mychar;
				    }
				    # end if( pchar == "/" )

				    ;
				}
				# end for( qnsi=1; qnsi <= lstr; ++qnsi)
				#
				# See if a specific replacement was given
				#
				{
				    $lx_tu = length($mystr);
				    $tx_tu = $mystr;
				    $name_temp = '';
				    for ($ix_tu = 1; $ix_tu <= $lx_tu;

				    ++$ix_tu) {
					$cx_tu = substr($tx_tu, $ix_tu, 1);
					$cx_tu = substr(($UCAZ . $cx_tu),

					  index(($lcaz . $cx_tu), $cx_tu), 1);
					$name_temp = ($name_temp . $cx_tu);
				    }
				}

				if ($rep_name{$name_temp} ne '') {
				    $mystr = $rep_name{$name_temp};
				    #
				    # See if there is a comma in place if so we are done
				    #
				    ;
				}
				if (index($mystr, $comma) != 0) {
				    $ret_val = $mystr;
				}
				else {
				    $nam_suf = '';
				    {
					$num_namp = (@x_namep = split(' ',

					  $mystr, 9999));
					if ($num_namp >= 1 &&

					  $x_namep[$num_namp] eq '' &&

					  ' ' eq ' ') {
					    --$num_namp;
					}
				    }
				    if ($num_namp > 1) {
					{
					    $lx_tu =

					      length($x_namep[$num_namp]);
					    $tx_tu = $x_namep[$num_namp];
					    $xtemp = '';
					    for ($ix_tu = 1; $ix_tu <= $lx_tu;

					    ++$ix_tu) {
						$cx_tu = substr($tx_tu,

						  $ix_tu, 1);
						$cx_tu = substr(($UCAZ .

						  $cx_tu), index(($lcaz .

						  $cx_tu), $cx_tu), 1);
						$xtemp = ($xtemp . $cx_tu);
					    }
					}

					if ($rep_suffix{$xtemp} ne '') {
					    if ($junior_on_last eq 'yes') {
						$x_namep[$num_namp] =

						  $rep_suffix{$xtemp};
					    }
					    else {
						$nam_suf = (' ' .

						  $rep_suffix{$xtemp});
						--$num_namp;
					    }
					}
					$mystr = $x_namep[1];
					for ($knamp = 2; $knamp <= $num_namp;

					++$knamp) {
					    $mystr = ($mystr . ' ' .

					      $x_namep[$knamp]);
					}
				    }
				    # end if (num_namp > 1)
				    $llname = length($mystr);
				    $cc = '';
				    for ($kc = $llname - 1; $kc > 1; --$kc) {
					$cp = $cc;
					$cc = substr($mystr, $kc, 1);
					if ($cc eq '.') {	#???
					    if ($cp ne ' ') {
						$mystr = (substr($mystr,

						  $kc + 1, $llname - $kc) .

						  $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    else {
						$mystr = (substr($mystr,

						  $kc + 2, $llname - $kc - 1)

						  . $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    # if (cp != " ")
					    $kc = 0;
					}
					# end if (cc == ".")

					;
				    }
				    # for (kc=llname-1; kc>1; --kc)
				    $mystr = ($mystr . $nam_suf);
				    $ret_val = $mystr;
				}
				# end if (index(mystr,comma) != 0 )

				$editors[$ii] = $ret_val;
			    }
			}
		    }
		    if ($cit_edit_2{$i}) {
			($num_edit = $num_edit - 1);
		    }
		    for ($j = 1; $j <= $num_edit; ++$j) {
			if (($primary) && $i eq '1') {	#???
			    printf " primary   '%s' \n", $editors[$j];
			}
			else {
			    printf " %3s   '%s' \n", $i - $cit_decr,

			      $editors[$j];
			}
		    }
		}

		if ($cit_edit_2{$i}) {
		    {
			$num_edit = (@editors = split($comma, $cit_edit_2{$i},

			  9999));
			if ($num_edit >= 1 && $editors[$num_edit] eq '' &&

			  $comma eq ' ') {
			    --$num_edit;
			}
		    }
		    for ($ii = 1; $ii <= $num_edit; ++$ii) {
			{
			    $num_e_split = (@e_split = split(' ',

			      $editors[$ii], 9999));
			    if ($num_e_split >= 1 &&

			      $e_split[$num_e_split] eq '' && ' ' eq ' ') {
				--$num_e_split;
			    }
			}
			$editors[$ii] = '';
			if ($num_e_split > 0) {
			    $editors[$ii] = $e_split[1];
			    for ($j = 2; $j <= $num_e_split; ++$j) {
				$editors[$ii] = ($editors[$ii] . ' ' .

				  $e_split[$j]);
			    }
			}
			if ($auth_convtext eq 'yes' ||

			  ($auth_convtext eq 'conditional' &&

			  $convtext eq 'yes')) {
			    {
				#
				# produce a CIF-style name from a PDB name
				#
				# begin by applying typesetting codes if any
				# but always treat "-" and "'"  as breaks for capitalization
				# in names
				#
				{
				    $lx_tl = length($editors[$ii]);
				    $tx_tl = $editors[$ii];
				    $lostr = '';
				    for ($ix_tl = 1; $ix_tl <= $lx_tl;

				    ++$ix_tl) {
					$cx_tl = substr($tx_tl, $ix_tl, 1);
					$cx_tl = substr(($lcaz . $cx_tl),

					  index(($UCAZ . $cx_tl), $cx_tl), 1);
					$lostr = ($lostr . $cx_tl);
				    }
				}

				$lstr = length($lostr);
				$mystr = '';
				$pchar = ' ';
				for ($qnsi = 1; $qnsi <= $lstr; ++$qnsi) {
				    $mychar = substr($lostr, $qnsi, 1);
				    if ($pchar eq ' ' || $pchar eq ',' ||

				      $pchar eq '.' || $pchar eq '-' ||

				      $pchar eq "'" || $pchar eq '(' ||

				      $pchar eq '*' || $pchar eq '/') {
					$mychar = substr(($UCAZ . $mychar),

					  index(($lcaz . $mychar), $mychar),

					  1);
				    }
				    if (($mychar ne '*' && $mychar ne "\$" &&

				      $mychar ne '/') ||

				      ($mychar eq $pchar)) {	#???
					$mystr = ($mystr . $mychar);
				    }
				    if ($pchar eq '/') {
					if ($mychar eq "\$" ||

					  $mychar eq '-') {
					    $pchar = $mychar;
					}
					# end if( mychar == "$" || mychar == "-" ) 

					;
				    }
				    else {
					$pchar = $mychar;
				    }
				    # end if( pchar == "/" )

				    ;
				}
				# end for( qnsi=1; qnsi <= lstr; ++qnsi)
				#
				# See if a specific replacement was given
				#
				{
				    $lx_tu = length($mystr);
				    $tx_tu = $mystr;
				    $name_temp = '';
				    for ($ix_tu = 1; $ix_tu <= $lx_tu;

				    ++$ix_tu) {
					$cx_tu = substr($tx_tu, $ix_tu, 1);
					$cx_tu = substr(($UCAZ . $cx_tu),

					  index(($lcaz . $cx_tu), $cx_tu), 1);
					$name_temp = ($name_temp . $cx_tu);
				    }
				}

				if ($rep_name{$name_temp} ne '') {
				    $mystr = $rep_name{$name_temp};
				    #
				    # See if there is a comma in place if so we are done
				    #
				    ;
				}
				if (index($mystr, $comma) != 0) {
				    $ret_val = $mystr;
				}
				else {
				    $nam_suf = '';
				    {
					$num_namp = (@x_namep = split(' ',

					  $mystr, 9999));
					if ($num_namp >= 1 &&

					  $x_namep[$num_namp] eq '' &&

					  ' ' eq ' ') {
					    --$num_namp;
					}
				    }
				    if ($num_namp > 1) {
					{
					    $lx_tu =

					      length($x_namep[$num_namp]);
					    $tx_tu = $x_namep[$num_namp];
					    $xtemp = '';
					    for ($ix_tu = 1; $ix_tu <= $lx_tu;

					    ++$ix_tu) {
						$cx_tu = substr($tx_tu,

						  $ix_tu, 1);
						$cx_tu = substr(($UCAZ .

						  $cx_tu), index(($lcaz .

						  $cx_tu), $cx_tu), 1);
						$xtemp = ($xtemp . $cx_tu);
					    }
					}

					if ($rep_suffix{$xtemp} ne '') {
					    if ($junior_on_last eq 'yes') {
						$x_namep[$num_namp] =

						  $rep_suffix{$xtemp};
					    }
					    else {
						$nam_suf = (' ' .

						  $rep_suffix{$xtemp});
						--$num_namp;
					    }
					}
					$mystr = $x_namep[1];
					for ($knamp = 2; $knamp <= $num_namp;

					++$knamp) {
					    $mystr = ($mystr . ' ' .

					      $x_namep[$knamp]);
					}
				    }
				    # end if (num_namp > 1)
				    $llname = length($mystr);
				    $cc = '';
				    for ($kc = $llname - 1; $kc > 1; --$kc) {
					$cp = $cc;
					$cc = substr($mystr, $kc, 1);
					if ($cc eq '.') {	#???
					    if ($cp ne ' ') {
						$mystr = (substr($mystr,

						  $kc + 1, $llname - $kc) .

						  $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    else {
						$mystr = (substr($mystr,

						  $kc + 2, $llname - $kc - 1)

						  . $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    # if (cp != " ")
					    $kc = 0;
					}
					# end if (cc == ".")

					;
				    }
				    # for (kc=llname-1; kc>1; --kc)
				    $mystr = ($mystr . $nam_suf);
				    $ret_val = $mystr;
				}
				# end if (index(mystr,comma) != 0 )

				$editors[$ii] = $ret_val;
			    }
			}
		    }
		    for ($j = 1; $j <= $num_edit; ++$j) {
			if (($primary) && $i eq '1') {	#???
			    printf " primary   '%s' \n", $editors[$j];
			}
			else {
			    printf " %3s   '%s' \n", $i - $cit_decr,

			      $editors[$j];
			}
		    }
		}
	    }

	    # Loop Author List

	    for ($i = 1; $i <= $cit_flag; ++$i) {
		if ($cit_auth_1{$i}) {
		    printf (("\nloop_\n"));
		    printf (("_citation_author.citation_id\n"));
		    printf (("_citation_author.name\n"));
		    last;
		}
	    }

	    for ($i = 1; $i <= $cit_flag; ++$i) {
		if ($cit_auth_1{$i}) {
		    {
			$num_auth = (@authors = split($comma, $cit_auth_1{$i},

			  9999));
			if ($num_auth >= 1 && $authors[$num_auth] eq '' &&

			  $comma eq ' ') {
			    --$num_auth;
			}
		    }
		    for ($ii = 1; $ii <= $num_auth; ++$ii) {
			{
			    $num_a_split = (@a_split = split(' ',

			      $authors[$ii], 9999));
			    if ($num_a_split >= 1 &&

			      $a_split[$num_a_split] eq '' && ' ' eq ' ') {
				--$num_a_split;
			    }
			}
			$authors[$ii] = '';
			if ($num_a_split > 0) {
			    $authors[$ii] = $a_split[1];
			    for ($j = 2; $j <= $num_a_split; ++$j) {
				$authors[$ii] = ($authors[$ii] . ' ' .

				  $a_split[$j]);
			    }
			}
			if ($auth_convtext eq 'yes' ||

			  ($auth_convtext eq 'conditional' &&

			  $convtext eq 'yes')) {
			    {
				#
				# produce a CIF-style name from a PDB name
				#
				# begin by applying typesetting codes if any
				# but always treat "-" and "'"  as breaks for capitalization
				# in names
				#
				{
				    $lx_tl = length($authors[$ii]);
				    $tx_tl = $authors[$ii];
				    $lostr = '';
				    for ($ix_tl = 1; $ix_tl <= $lx_tl;

				    ++$ix_tl) {
					$cx_tl = substr($tx_tl, $ix_tl, 1);
					$cx_tl = substr(($lcaz . $cx_tl),

					  index(($UCAZ . $cx_tl), $cx_tl), 1);
					$lostr = ($lostr . $cx_tl);
				    }
				}

				$lstr = length($lostr);
				$mystr = '';
				$pchar = ' ';
				for ($qnsi = 1; $qnsi <= $lstr; ++$qnsi) {
				    $mychar = substr($lostr, $qnsi, 1);
				    if ($pchar eq ' ' || $pchar eq ',' ||

				      $pchar eq '.' || $pchar eq '-' ||

				      $pchar eq "'" || $pchar eq '(' ||

				      $pchar eq '*' || $pchar eq '/') {
					$mychar = substr(($UCAZ . $mychar),

					  index(($lcaz . $mychar), $mychar),

					  1);
				    }
				    if (($mychar ne '*' && $mychar ne "\$" &&

				      $mychar ne '/') ||

				      ($mychar eq $pchar)) {	#???
					$mystr = ($mystr . $mychar);
				    }
				    if ($pchar eq '/') {
					if ($mychar eq "\$" ||

					  $mychar eq '-') {
					    $pchar = $mychar;
					}
					# end if( mychar == "$" || mychar == "-" ) 

					;
				    }
				    else {
					$pchar = $mychar;
				    }
				    # end if( pchar == "/" )

				    ;
				}
				# end for( qnsi=1; qnsi <= lstr; ++qnsi)
				#
				# See if a specific replacement was given
				#
				{
				    $lx_tu = length($mystr);
				    $tx_tu = $mystr;
				    $name_temp = '';
				    for ($ix_tu = 1; $ix_tu <= $lx_tu;

				    ++$ix_tu) {
					$cx_tu = substr($tx_tu, $ix_tu, 1);
					$cx_tu = substr(($UCAZ . $cx_tu),

					  index(($lcaz . $cx_tu), $cx_tu), 1);
					$name_temp = ($name_temp . $cx_tu);
				    }
				}

				if ($rep_name{$name_temp} ne '') {
				    $mystr = $rep_name{$name_temp};
				    #
				    # See if there is a comma in place if so we are done
				    #
				    ;
				}
				if (index($mystr, $comma) != 0) {
				    $ret_val = $mystr;
				}
				else {
				    $nam_suf = '';
				    {
					$num_namp = (@x_namep = split(' ',

					  $mystr, 9999));
					if ($num_namp >= 1 &&

					  $x_namep[$num_namp] eq '' &&

					  ' ' eq ' ') {
					    --$num_namp;
					}
				    }
				    if ($num_namp > 1) {
					{
					    $lx_tu =

					      length($x_namep[$num_namp]);
					    $tx_tu = $x_namep[$num_namp];
					    $xtemp = '';
					    for ($ix_tu = 1; $ix_tu <= $lx_tu;

					    ++$ix_tu) {
						$cx_tu = substr($tx_tu,

						  $ix_tu, 1);
						$cx_tu = substr(($UCAZ .

						  $cx_tu), index(($lcaz .

						  $cx_tu), $cx_tu), 1);
						$xtemp = ($xtemp . $cx_tu);
					    }
					}

					if ($rep_suffix{$xtemp} ne '') {
					    if ($junior_on_last eq 'yes') {
						$x_namep[$num_namp] =

						  $rep_suffix{$xtemp};
					    }
					    else {
						$nam_suf = (' ' .

						  $rep_suffix{$xtemp});
						--$num_namp;
					    }
					}
					$mystr = $x_namep[1];
					for ($knamp = 2; $knamp <= $num_namp;

					++$knamp) {
					    $mystr = ($mystr . ' ' .

					      $x_namep[$knamp]);
					}
				    }
				    # end if (num_namp > 1)
				    $llname = length($mystr);
				    $cc = '';
				    for ($kc = $llname - 1; $kc > 1; --$kc) {
					$cp = $cc;
					$cc = substr($mystr, $kc, 1);
					if ($cc eq '.') {	#???
					    if ($cp ne ' ') {
						$mystr = (substr($mystr,

						  $kc + 1, $llname - $kc) .

						  $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    else {
						$mystr = (substr($mystr,

						  $kc + 2, $llname - $kc - 1)

						  . $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    # if (cp != " ")
					    $kc = 0;
					}
					# end if (cc == ".")

					;
				    }
				    # for (kc=llname-1; kc>1; --kc)
				    $mystr = ($mystr . $nam_suf);
				    $ret_val = $mystr;
				}
				# end if (index(mystr,comma) != 0 )

				$authors[$ii] = $ret_val;
			    }
			}
		    }
		    if ($cit_auth_2{$i}) {
			($num_auth = $num_auth - 1);
		    }
		    for ($j = 1; $j <= $num_auth; ++$j) {
			if (($primary) && $i eq '1') {	#???
			    printf " primary   '%s' \n", $authors[$j];
			}
			else {
			    printf " %3s       '%s' \n", $i - $cit_decr,

			      $authors[$j];
			}
		    }
		}

		if ($cit_auth_2{$i}) {
		    {
			$num_auth = (@authors = split($comma, $cit_auth_2{$i},

			  9999));
			if ($num_auth >= 1 && $authors[$num_auth] eq '' &&

			  $comma eq ' ') {
			    --$num_auth;
			}
		    }
		    for ($ii = 1; $ii <= $num_auth; ++$ii) {
			{
			    $num_a_split = (@a_split = split(' ',

			      $authors[$ii], 9999));
			    if ($num_a_split >= 1 &&

			      $a_split[$num_a_split] eq '' && ' ' eq ' ') {
				--$num_a_split;
			    }
			}
			$authors[$ii] = '';
			if ($num_a_split > 0) {
			    $authors[$ii] = $a_split[1];
			    for ($j = 2; $j <= $num_a_split; ++$j) {
				$authors[$ii] = ($authors[$ii] . ' ' .

				  $a_split[$j]);
			    }
			}
			if ($auth_convtext eq 'yes' ||

			  ($auth_convtext eq 'conditional' &&

			  $convtext eq 'yes')) {
			    {
				#
				# produce a CIF-style name from a PDB name
				#
				# begin by applying typesetting codes if any
				# but always treat "-" and "'"  as breaks for capitalization
				# in names
				#
				{
				    $lx_tl = length($authors[$ii]);
				    $tx_tl = $authors[$ii];
				    $lostr = '';
				    for ($ix_tl = 1; $ix_tl <= $lx_tl;

				    ++$ix_tl) {
					$cx_tl = substr($tx_tl, $ix_tl, 1);
					$cx_tl = substr(($lcaz . $cx_tl),

					  index(($UCAZ . $cx_tl), $cx_tl), 1);
					$lostr = ($lostr . $cx_tl);
				    }
				}

				$lstr = length($lostr);
				$mystr = '';
				$pchar = ' ';
				for ($qnsi = 1; $qnsi <= $lstr; ++$qnsi) {
				    $mychar = substr($lostr, $qnsi, 1);
				    if ($pchar eq ' ' || $pchar eq ',' ||

				      $pchar eq '.' || $pchar eq '-' ||

				      $pchar eq "'" || $pchar eq '(' ||

				      $pchar eq '*' || $pchar eq '/') {
					$mychar = substr(($UCAZ . $mychar),

					  index(($lcaz . $mychar), $mychar),

					  1);
				    }
				    if (($mychar ne '*' && $mychar ne "\$" &&

				      $mychar ne '/') ||

				      ($mychar eq $pchar)) {	#???
					$mystr = ($mystr . $mychar);
				    }
				    if ($pchar eq '/') {
					if ($mychar eq "\$" ||

					  $mychar eq '-') {
					    $pchar = $mychar;
					}
					# end if( mychar == "$" || mychar == "-" ) 

					;
				    }
				    else {
					$pchar = $mychar;
				    }
				    # end if( pchar == "/" )

				    ;
				}
				# end for( qnsi=1; qnsi <= lstr; ++qnsi)
				#
				# See if a specific replacement was given
				#
				{
				    $lx_tu = length($mystr);
				    $tx_tu = $mystr;
				    $name_temp = '';
				    for ($ix_tu = 1; $ix_tu <= $lx_tu;

				    ++$ix_tu) {
					$cx_tu = substr($tx_tu, $ix_tu, 1);
					$cx_tu = substr(($UCAZ . $cx_tu),

					  index(($lcaz . $cx_tu), $cx_tu), 1);
					$name_temp = ($name_temp . $cx_tu);
				    }
				}

				if ($rep_name{$name_temp} ne '') {
				    $mystr = $rep_name{$name_temp};
				    #
				    # See if there is a comma in place if so we are done
				    #
				    ;
				}
				if (index($mystr, $comma) != 0) {
				    $ret_val = $mystr;
				}
				else {
				    $nam_suf = '';
				    {
					$num_namp = (@x_namep = split(' ',

					  $mystr, 9999));
					if ($num_namp >= 1 &&

					  $x_namep[$num_namp] eq '' &&

					  ' ' eq ' ') {
					    --$num_namp;
					}
				    }
				    if ($num_namp > 1) {
					{
					    $lx_tu =

					      length($x_namep[$num_namp]);
					    $tx_tu = $x_namep[$num_namp];
					    $xtemp = '';
					    for ($ix_tu = 1; $ix_tu <= $lx_tu;

					    ++$ix_tu) {
						$cx_tu = substr($tx_tu,

						  $ix_tu, 1);
						$cx_tu = substr(($UCAZ .

						  $cx_tu), index(($lcaz .

						  $cx_tu), $cx_tu), 1);
						$xtemp = ($xtemp . $cx_tu);
					    }
					}

					if ($rep_suffix{$xtemp} ne '') {
					    if ($junior_on_last eq 'yes') {
						$x_namep[$num_namp] =

						  $rep_suffix{$xtemp};
					    }
					    else {
						$nam_suf = (' ' .

						  $rep_suffix{$xtemp});
						--$num_namp;
					    }
					}
					$mystr = $x_namep[1];
					for ($knamp = 2; $knamp <= $num_namp;

					++$knamp) {
					    $mystr = ($mystr . ' ' .

					      $x_namep[$knamp]);
					}
				    }
				    # end if (num_namp > 1)
				    $llname = length($mystr);
				    $cc = '';
				    for ($kc = $llname - 1; $kc > 1; --$kc) {
					$cp = $cc;
					$cc = substr($mystr, $kc, 1);
					if ($cc eq '.') {	#???
					    if ($cp ne ' ') {
						$mystr = (substr($mystr,

						  $kc + 1, $llname - $kc) .

						  $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    else {
						$mystr = (substr($mystr,

						  $kc + 2, $llname - $kc - 1)

						  . $comma . ' ' .

						  substr($mystr, 1, $kc));
					    }
					    # if (cp != " ")
					    $kc = 0;
					}
					# end if (cc == ".")

					;
				    }
				    # for (kc=llname-1; kc>1; --kc)
				    $mystr = ($mystr . $nam_suf);
				    $ret_val = $mystr;
				}
				# end if (index(mystr,comma) != 0 )

				$authors[$ii] = $ret_val;
			    }
			}
		    }
		    for ($j = 1; $j <= $num_auth; ++$j) {
			if (($primary) && $i eq '1') {	#???
			    printf " primary   '%s' \n", $authors[$j];
			}
			else {
			    printf " %3s       '%s' \n", $i - $cit_decr,

			      $authors[$j];
			}
		    }
		}
	    }
	    $flush_refs = 0;
	}
    }

    if ($first_field eq 'REMARK') {
	$xlat_flag = $xlat_save;

	++$all_remarks;

	# parse record

	$remark_number = substr(($_), 8, 3);
	$remark_cont = substr(($_), 17, 2);
	$jrnl_rec_type = substr(($_), 13, 4);
	$jrnl_refNum = substr(($_), 22, 49) + 0;
	$remark_text = substr(($_), 12, 60);
	$remark_cit_text = substr(($_), 20, 51);
	if ($convtext eq 'yes' && $jrnl_rec_type eq 'TITL') {
	    {
		#
		# apply PDB typsetting codes if any to a line
		#
		{
		    $lx_tl = length($remark_cit_text);
		    $tx_tl = $remark_cit_text;
		    $lostr = '';
		    for ($ix_tl = 1; $ix_tl <= $lx_tl; ++$ix_tl) {
			$cx_tl = substr($tx_tl, $ix_tl, 1);
			$cx_tl = substr(($lcaz . $cx_tl),

			  index(($UCAZ . $cx_tl), $cx_tl), 1);
			$lostr = ($lostr . $cx_tl);
		    }
		}

		$lstr = length($lostr);
		$mystr = '';
		$pchar = ' ';
		for ($qtsi = 1; $qtsi <= $lstr; ++$qtsi) {
		    $mychar = substr($lostr, $qtsi, 1);
		    if ($pchar eq ' ' || $pchar eq ',' || $pchar eq '.' ||

		      $pchar eq '(' || $pchar eq '*' || $pchar eq '/') {
			$mychar = substr(($UCAZ . $mychar),

			  index(($lcaz . $mychar), $mychar), 1);
		    }
		    if (($mychar ne '*' && $mychar ne "\$" &&

		      $mychar ne '/') || ($mychar eq $pchar)) {	#???
			$mystr = ($mystr . $mychar);
		    }
		    if ($pchar eq '/') {
			if ($mychar eq "\$" || $mychar eq '-') {
			    $pchar = $mychar;
			}
		    }
		    else {
			$pchar = $mychar;
		    }
		}
		$ret_val = $mystr;

		$remark_cit_text = $ret_val;
	    }
	}
	$remark_test = substr(($_), 12, 3);

	# Deal with change of remark number

	$remark_test = substr(($_), 12, 3);

	if ($remark_number_old != $remark_number) {	#???
	    $remark_flag = '0';
	    $remark_number_old = $remark_number;
	    if ($remark_number ne '  3' && $remark_number ne '  2' &&	#???	#???

	      $remark_number ne '  1') {	#???
		printf ((";\n\n"));
	    }
	}

	#
	# As of the February 1996 PDB format, Remark 4 contains text
	# indicating the format with which the entry complies
	#
	if ($remark_number eq '  4') {	#???
	    if (substr($_, 17, 23) eq 'COMPLIES WITH FORMAT V.') {
		$compliance_level = substr($_, 41, 3);
	    }
	}
	# type 1 remarks - additional references
	# data items identical to JRNL

	if ($remark_number eq '  1' && $remark_test eq 'REF') {	#???
	    ++$cit_flag;
	    $flush_refs = 1;
	    $cit_refNum{$cit_flag} = $jrnl_refNum;
	}
	if ($remark_number eq '  1' && $remark_test ne 'REF' &&	#???

	  $remark_test ne '   ') {
	    # Assign TITL records

	    if ($jrnl_rec_type eq 'TITL' && $remark_cont eq '  ') {
		$cit_title_1{$cit_flag} = $remark_cit_text;
		$cit_title_2{$cit_flag} = '';
	    }
	    if ($jrnl_rec_type eq 'TITL' && $remark_cont ne '  ') {
		if ($cit_title_2{$cit_flag} eq '') {
		    $cit_title_2{$cit_flag} = $remark_cit_text;
		}
		else {
		    $cit_title_2{$cit_flag} = ($cit_title_2{$cit_flag} .

		      "\n  " . $remark_cit_text);
		}
	    }

	    # Assign AUTH records

	    if ($jrnl_rec_type eq 'AUTH' && $remark_cont eq '  ') {
		$cit_auth_1{$cit_flag} = $remark_cit_text;
		$cit_auth_2{$cit_flag} = '';
	    }
	    if ($jrnl_rec_type eq 'AUTH' && $remark_cont ne '  ') {
		$cit_auth_2{$cit_flag} = ($cit_auth_2{$cit_flag} .

		  $remark_cit_text);

		# Assign EDIT records

		;
	    }
	    if ($jrnl_rec_type eq 'EDIT' && $remark_cont eq '  ') {
		$cit_edit_1{$cit_flag} = $remark_cit_text;
		$cit_edit_2{$cit_flag} = '';
	    }
	    if ($jrnl_rec_type eq 'EDIT' && $remark_cont ne '  ') {
		$cit_edit_2{$cit_flag} = ($cit_edit_2{$cit_flag} .

		  $remark_cit_text);

		# Assign REF records

		;
	    }
	    if ($jrnl_rec_type eq 'REF ' && $remark_cont eq '  ') {
		$jour_1{$cit_flag} = substr(($_), 20, 28);
		$jour_2{$cit_flag} = '';
		$volu{$cit_flag} = substr(($_), 52, 4);
		$page{$cit_flag} = substr(($_), 57, 5);
		$year{$cit_flag} = substr(($_), 63, 4);
		$jrnl_pub_pub_1{$cit_flag} = '?';
	    }
	    if ($jrnl_rec_type eq 'REF ' && $remark_cont ne '  ') {
		if ($jour_2{$cit_flag} eq '') {
		    $jour_2{$cit_flag} = substr(($_), 20, 28);
		}
		else {
		    $jour_2{$cit_flag} = ($jour_2{$cit_flag} . "\n  " .

		      substr(($_), 20, 28));
		}
	    }
	    # Assign PUBL records

	    if ($jrnl_rec_type eq 'PUBL' && $remark_cont eq '  ') {
		$jrnl_pub_pub_1{$cit_flag} = substr(($_), 20, 51);
		$jrnl_pub_pub_2{$cit_flag} = '';
	    }
	    if ($jrnl_rec_type eq 'PUBL' && $remark_cont ne '  ') {
		if ($jrnl_pub_pub_2{$cit_flag} eq '') {
		    $jrnl_pub_pub_2{$cit_flag} = substr(($_), 20, 51);
		}
		else {
		    $jrnl_pub_pub_2{$cit_flag} = ($jrnl_pub_pub_2{$cit_flag} .

		      "\n  " . substr(($_), 20, 51));
		}
	    }
	    if ($jrnl_rec_type eq 'REFN') {
		$astm{$cit_flag} = substr(($_), 25, 6);
		$country{$cit_flag} = substr(($_), 33, 2);
		$issn_isbn{$cit_flag} = substr(($_), 36, 4);
		if ($issn_isbn{$cit_flag} eq '    ' &&

		  substr($jour_1{$cit_flag}, 1, 9) ne 'TO BE PUB') {
		    if ($jrnl_pub_pub_1{$cit_flag} ne '?') {
			$issn_isbn{$cit_flag} = 'ISBN';
		    }
		    if ($volu{$cit_flag} eq '' || $volu{$cit_flag} eq '?' ||

		      $volu{$cit_flag} eq '    ') {
			$issn_isbn{$cit_flag} = 'ISBN';
		    }
		}
		if ($issn_isbn{$cit_flag} ne 'ISBN') {
		    $isbn{$cit_flag} = '?';
		    $issn{$cit_flag} = substr(($_), 41, 25);
		}
		else {
		    $issn{$cit_flag} = '?';
		    $isbn{$cit_flag} = substr(($_), 41, 25);
		}
		$csd{$cit_flag} = substr(($_), 67, 4);
		if ($csd{$cit_flag} eq '    ') {
		    $csd{$cit_flag} = '?';
		}
	    }
	    ++$remark_flag;
	}
	#
	#   type 2 remarks - resolution
	#

	if ($remark_number eq '  2' && $Fld[3] eq 'RESOLUTION.') {	#???
	    $resolution = substr(($_), 23, 45);

	    {
		$num_split = (@res_split = split(' ', $resolution, 9999));
		if ($num_split >= 1 && $res_split[$num_split] eq '' &&

		  ' ' eq ' ') {
		    --$num_split;
		}
	    }
	    if ($res_split[1] ne 'NOT') {
		$res_flag = 1;
		printf "\n_reflns.entry_id             %s \n", $head_PDB_code;
		printf "_reflns.d_resolution_high    %8.2g \n", $res_split[1];
	    }
	    ++$remark_flag;

	    #   Include _exptl templates

	    if ($verbose eq 'yes') {
		printf (("_exptl.absorpt_coefficient_mu         ? \n"));
		printf (("_exptl.absorpt_correction_T_max       ? \n"));
		printf (("_exptl.absorpt_correction_type        ? \n"));
		printf (("_exptl.absorpt_process_details        ? \n\n"));

		printf (("_exptl_crystal.colour                 ? \n"));
		printf (("_exptl_crystal.density_diffrn         ? \n"));
		printf (("_exptl_crystal.density_meas           ? \n"));
		printf (("_exptl_crystal.density_meas_temp      ? \n"));
		printf (("_exptl_crystal.density_method         ? \n"));
		printf (("_exptl_crystal.description            ? \n"));
		printf (("_exptl_crystal.F_000                  ? \n"));
		printf (("_exptl_crystal_face.diffr_chi         ? \n"));
		printf (("_exptl_crystal_face.diffr_kappa       ? \n"));
		printf (("_exptl_crystal_face.diffr_phi         ? \n"));
		printf (("_exptl_crystal_face.diffr_psi         ? \n"));
		printf (("_exptl_crystal_face.index_h           ? \n"));
		printf (("_exptl_crystal_face.index_k           ? \n"));
		printf (("_exptl_crystal_face.index_l           ? \n"));
		printf (("_exptl_crystal_face.perp_dist         ? \n"));
		printf (("_exptl_crystal.id                     ? \n"));
		printf (("_exptl_crystal.preparation            ? \n"));
		printf (("_exptl_crystal.size_max               ? \n"));
		printf (("_exptl_crystal.size_mid               ? \n"));
		printf (("_exptl_crystal.size_min               ? \n"));
		printf (("_exptl_crystal.size_rad               ? \n"));
		printf (("_exptl.crystals_number                ? \n"));

		printf (("_exptl_crystal_grow.apparatus         ? \n"));
		printf (("_exptl_crystal_grow.atmosphere        ? \n"));
		printf (("_exptl_crystal_grow.crystal_id        ? \n"));
		printf (("_exptl_crystal_grow.details           ? \n"));
		printf (("_exptl_crystal_grow.method            ? \n"));
		printf (("_exptl_crystal_grow.method_ref        ? \n"));
		printf (("_exptl_crystal_grow.pH                ? \n"));
		printf (("_exptl_crystal_grow.pressure          ? \n"));
		printf (("_exptl_crystal_grow.seeding           ? \n"));
		printf (("_exptl_crystal_grow.seeding_ref       ? \n"));
		printf (("_exptl_crystal_grow.temp              ? \n"));
		printf (("_exptl_crystal_grow.time              ? \n"));

		printf (("\nloop_\n"));
		printf (("_exptl_crystal_grow_comp.crystal_id \n"));
		printf (("_exptl_crystal_grow_comp.id \n"));
		printf (("_exptl_crystal_grow_comp.conc \n"));
		printf (("_exptl_crystal_grow_comp.details \n"));
		printf (("_exptl_crystal_grow_comp.name \n"));
		printf (("_exptl_crystal_grow_comp.sol_id \n"));
		printf (("_exptl_crystal_grow_comp.volume \n"));
		printf ((" ?  ?  ?  ?  ?  ?  ? \n\n"));
	    }

	    #   Include additional data items to be added on diffraction experiment.
	    #   A rigourous treatment of REMARK 3 might be able to parse some of
	    #   this info.
	    if ($verbose eq 'yes') {
		printf (("_diffrn.ambient_temp       ? \n"));
		printf (("_diffrn.ambient_pressure          ? \n"));
		printf (("_diffrn_attenuator.code           ? \n"));
		printf (("_diffrn_attenuator.scale          ? \n"));
		printf (("_diffrn.details                   ? \n\n"));

		printf (("_diffrn.ambient_environment       ? \n"));
		printf (("_diffrn.crystal_support           ? \n"));
		printf (("_diffrn.crystal_treatment         ? \n\n"));

		printf (("_diffrn_measurement.method        ? \n"));
		printf (("_diffrn_measurement.details       ? \n"));
		printf (("_diffrn_measurement.device        ? \n"));
		printf (("_diffrn_measurement.device_details    ? \n"));
		printf (("_diffrn_measurement.device_type       ? \n"));

		printf (("_diffrn_orient_matrix.type        ? \n"));
		printf (("_diffrn_orient_matrix.UB[1][1]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[1][2]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[1][3]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[2][1]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[2][2]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[2][3]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[3][1]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[3][2]       ? \n"));
		printf (("_diffrn_orient_matrix.UB[3][3]       ? \n\n"));

		printf (("loop_\n"));
		printf (("_diffrn_orient_refln.index_h\n"));
		printf (("_diffrn_orient_refln.index_k\n"));
		printf (("_diffrn_orient_refln.index_l\n"));
		printf (("_diffrn_orient_refln.angle_chi\n"));
		printf