Changeset 720


Ignore:
Timestamp:
Dec 17, 2008 7:22:46 PM (11 years ago)
Author:
demeler
Message:

added comment line for each residue

Location:
trunk
Files:
6 edited

Legend:

Unmodified
Added
Removed
  • trunk/develop/include/us_hydrodyn_addresidue.h

    r462 r720  
    6262    QLabel *lbl_numresidues;
    6363    QLabel *lbl_residue_name;
     64    QLabel *lbl_residue_comment;
    6465    QLabel *lbl_numatoms;
    6566    QLabel *lbl_numbeads;
     
    114115    QLineEdit *le_asa;
    115116    QLineEdit *le_residue_name;
     117    QLineEdit *le_residue_comment;
    116118    QLineEdit *le_bead_volume;
    117119    QLineEdit *le_bead_mw;
     
    146148    void accept_residue();
    147149    void update_name(const QString &);
     150    void update_comment(const QString &);
    148151    void update_molvol(const QString &);
    149152    void update_vbar(const QString &);
  • trunk/develop/include/us_hydrodyn_pdbdefs.h

    r682 r720  
    136136{
    137137  QString name;
     138  QString comment;
    138139  unsigned int type;        // 0: amino acid
    139140                      // 1: sugar
  • trunk/develop/src/us_hydrodyn.cpp

    r719 r720  
    57835783    while (!ts.atEnd())
    57845784    {
     5785      new_residue.comment = ts.readLine();
    57855786      ts >> new_residue.name;
    57865787      ts >> new_residue.type;
  • trunk/develop/src/us_hydrodyn_addresidue.cpp

    r474 r720  
    122122  connect(le_residue_name, SIGNAL(textChanged(const QString &)), SLOT(update_name(const QString &)));
    123123
     124  lbl_residue_comment = new QLabel(tr(" Description:"), this);
     125  Q_CHECK_PTR(lbl_residue_comment);
     126  lbl_residue_comment->setAlignment(AlignLeft|AlignVCenter);
     127  lbl_residue_comment->setMinimumHeight(minHeight1);
     128  lbl_residue_comment->setPalette( QPalette(USglobal->global_colors.cg_label, USglobal->global_colors.cg_label, USglobal->global_colors.cg_label));
     129  lbl_residue_comment->setFont(QFont( USglobal->config_list.fontFamily, USglobal->config_list.fontSize-1, QFont::Bold));
     130
     131  le_residue_comment = new QLineEdit(this, "Residue name Line Edit");
     132  le_residue_comment->setMinimumHeight(minHeight1);
     133  le_residue_comment->setEnabled(false);
     134  le_residue_comment->setPalette(QPalette(USglobal->global_colors.cg_normal, USglobal->global_colors.cg_normal, USglobal->global_colors.cg_normal));
     135  le_residue_comment->setFont(QFont( USglobal->config_list.fontFamily, USglobal->config_list.fontSize));
     136  connect(le_residue_comment, SIGNAL(textChanged(const QString &)), SLOT(update_comment(const QString &)));
     137
    124138  lbl_numatoms = new QLabel(tr(" Number of Atoms in Residue:"), this);
    125139  Q_CHECK_PTR(lbl_numatoms);
     
    547561  connect(pb_close, SIGNAL(clicked()), SLOT(close()));
    548562
    549   int rows=3, columns = 5, spacing = 2, j=0, margin=4, colspace=10;
     563  int rows=24, columns = 5, spacing = 2, j=0, margin=4, colspace=10;
    550564  QGridLayout *background = new QGridLayout(this, rows, columns, margin, spacing);
    551565
     
    563577  background->addWidget(le_residue_name, j, 1);
    564578  j++;
     579  background->addWidget(lbl_residue_comment, j, 0);
     580  background->addWidget(le_residue_comment, j, 1);
     581  j++;
    565582  background->addWidget(lbl_numatoms, j, 0);
    566583  background->addWidget(cnt_numatoms, j, 1);
     
    582599  j++;
    583600  background->addWidget(lbl_numresidues, j, 0);
    584   background->addMultiCellWidget(lb_residues, j, j+1, 1, 1);
    585   j++;
    586   background->addWidget(pb_accept_residue, j, 0);
    587   j++;
     601  background->addMultiCellWidget(lb_residues, j, j+3, 1, 1);
     602  background->addWidget(pb_accept_residue, j+1, 0);
     603  j+=4;
    588604//section 2
    589605  background->addMultiCellWidget(lbl_info2, j, j, 0, 1);
     
    637653  background->addWidget(lbl_select_beadatom, j, 4);
    638654  j++;
    639   background->addMultiCellWidget(lb_list_beadatom, j, j+4, 3, 3);
    640   background->addMultiCellWidget(lb_select_beadatom, j, j+4, 4, 4);
    641   j+=5;
     655  background->addMultiCellWidget(lb_list_beadatom, j, j+7, 3, 3);
     656  background->addMultiCellWidget(lb_select_beadatom, j, j+7, 4, 4);
     657  j+=8;
    642658  background->addWidget(pb_accept_bead, j, 3);
    643659  background->addWidget(pb_reset, j, 4);
     
    723739      while (!ts.atEnd())
    724740      {
     741        new_residue.comment = ts.readLine();
    725742        ts >> new_residue.name;
    726743        ts >> new_residue.type;
     
    793810          residue_list.push_back(new_residue);
    794811          str1.sprintf("%d: ", i);
    795           str1 += new_residue.name;
     812          if (new_residue.comment.isEmpty())
     813          {
     814            str1 += new_residue.name;
     815          }
     816          else
     817          {
     818            str1 += new_residue.name + " (" + new_residue.comment + ")";
     819          }
    796820          lb_residues->insertItem(str1);
    797821          i++;
     
    884908      cmb_type->setEnabled(true);
    885909      le_residue_name->setEnabled(true);
     910      le_residue_comment->setEnabled(true);
    886911      pb_reset->setEnabled(true);
    887912      pb_accept_residue->setEnabled(true);
     
    893918{
    894919  new_residue.name = str;
     920}
     921
     922void US_AddResidue::update_comment(const QString &str)
     923{
     924  new_residue.comment = str;
    895925}
    896926
     
    10881118  new_residue.r_bead.clear();
    10891119  le_residue_name->setText(residue_list[val].name);
     1120  le_residue_comment->setText(residue_list[val].comment);
    10901121  cnt_numatoms->setValue(residue_list[val].r_atom.size());
    10911122  cnt_numbeads->setValue(residue_list[val].r_bead.size());
     
    11031134  unsigned int i;
    11041135  cout << "Residue name: " << res.name << endl;
     1136  cout << "Residue Description: " << res.comment << endl;
    11051137  cout << "Residue type: " << res.type << endl;
    11061138  cout << "Residue molvol: " << res.molvol << endl;
     
    11471179  pb_select_residue_file->setEnabled(false);
    11481180  le_residue_name->setEnabled(true);
     1181  le_residue_comment->setEnabled(true);
    11491182  le_residue_name->setText("");
     1183  le_residue_comment->setText("");
    11501184  le_bead_volume->setText("0.0");
    11511185  le_bead_mw->setText("0.0");
     
    12121246  {
    12131247    le_residue_name->setEnabled(false);
     1248    le_residue_comment->setEnabled(false);
    12141249    le_molvol->setEnabled(false);
    12151250    le_vbar->setEnabled(false);
     
    15131548    for (unsigned int i=0; i<residue_list.size(); i++)
    15141549    {
     1550      ts << residue_list[i].comment << endl;
    15151551      ts << residue_list[i].name.upper()
    15161552          << "\t" << residue_list[i].type
  • trunk/develop/us_check/us_check.cpp

    r2 r720  
    168168  lbl_blank->setPalette(background_color);
    169169  lbl_blank->setGeometry(xpos, ypos, buttonw, buttonh*2-15);
    170   lbl_blank->setFont(QFont("Helvetical", 12, QFont::Bold));
    171170   
    172171  xpos = border;
     
    178177  lbl_type->setPalette(QPalette(black));
    179178  lbl_type->setGeometry(xpos, ypos, buttonw/2, buttonh);
    180   lbl_type->setFont(QFont("Helvetical", 10, QFont::Bold));
    181179 
    182180  xpos += buttonw/2;
    183181  cmbb_type = new QComboBox(false, this, " ");
    184182  cmbb_type->setPalette( QPalette(gray));
    185   cmbb_type->setFont(QFont("Helvetical", 10, QFont::Bold));
    186183  cmbb_type->setGeometry(xpos, ypos, buttonw/2, buttonh);
    187184  cmbb_type->insertItem("not selected");
     
    201198  lbl_input->setPalette( QPalette(black));
    202199  lbl_input->setGeometry(xpos, ypos, buttonw/2, buttonh);
    203   lbl_input->setFont(QFont("Helvetical", 10, QFont::Bold));
    204200 
    205201  xpos += buttonw/2;
     
    208204  le_input->setGeometry(xpos, ypos, buttonw/2, buttonh);
    209205  le_input->setPalette(QPalette(white));
    210   le_input->setFont(QFont("Helvetical", 10, QFont::Bold));
    211206  le_input->setEnabled(false);
    212207  connect (le_input, SIGNAL(textChanged(const QString &)), SLOT(update_input(const QString &)));
     
    217212  pb_reset = new QPushButton("Reset", this);
    218213  pb_reset->setAutoDefault(false);
    219   pb_reset->setFont(QFont( "Helvetical", 10, QFont::Bold));
    220214  pb_reset->setPalette(QPalette(cyan));
    221215  pb_reset->setGeometry(xpos, ypos, buttonw/2, buttonh);
     
    227221  pb_chkLC = new QPushButton("Check License", this);
    228222  pb_chkLC->setAutoDefault(false);
    229   pb_chkLC->setFont(QFont( "Helvetical", 10, QFont::Bold));
    230223  pb_chkLC->setPalette(QPalette( cyan));
    231224  pb_chkLC->setGeometry(xpos, ypos, buttonw/2, buttonh);
     
    239232  lbl_instr1->setAlignment(AlignCenter|AlignVCenter);
    240233  lbl_instr1->setPalette( QPalette(background_color));
    241   lbl_instr1->setFont(QFont( "Helvetical", 9, QFont::Bold));
    242234  lbl_instr1->setGeometry(xpos, ypos, buttonw, buttonh);
    243235
     
    248240  lb_key->setPalette(QPalette(white));
    249241  lb_key->setGeometry(xpos, ypos, buttonw, buttonh*6+ spacing *6);
    250   lb_key->setFont(QFont( "Helvetical", 10, QFont::Bold));
    251242  lb_key->setSelected(0, true);
    252243  connect(lb_key, SIGNAL(selected(int)), SLOT(select_name(int)));
     
    261252  lbl_license->setPalette( QPalette(black));
    262253  lbl_license->setGeometry(xpos, ypos, buttonw, buttonh);
    263   lbl_license->setFont(QFont( "Helvetical", 10, QFont::Bold));
    264254
    265255  xpos = border;
     
    268258  pb_delete = new QPushButton("Delete License", this);
    269259  pb_delete->setAutoDefault(false);
    270   pb_delete->setFont(QFont( "Helvetical", 10, QFont::Bold));
    271260  pb_delete->setPalette(QPalette(cyan));
    272261  pb_delete->setGeometry(xpos, ypos, buttonw/2, buttonh);
     
    278267  pb_chkID = new QPushButton("Show Info", this);
    279268  pb_chkID->setAutoDefault(false);
    280   pb_chkID->setFont(QFont("Helvetical", 10, QFont::Bold));
    281269  pb_chkID->setPalette(QPalette(cyan));
    282270  pb_chkID->setGeometry(xpos, ypos, buttonw/2, buttonh);
     
    288276  pb_approve = new QPushButton("Approve License", this);
    289277  pb_approve->setAutoDefault(false);
    290   pb_approve->setFont(QFont( "Helvetical", 10, QFont::Bold));
    291278  pb_approve->setPalette(QPalette(cyan));
    292279  pb_approve->setGeometry(xpos, ypos, buttonw/2, buttonh);
     
    298285  pb_close = new QPushButton("Close", this);
    299286  pb_close->setAutoDefault(false);
    300   pb_close->setFont(QFont( "Helvetical", 10, QFont::Bold));
    301287  pb_close->setPalette(QPalette(cyan));
    302288  pb_close->setGeometry(xpos, ypos, buttonw/2, buttonh);
     
    318304  lbl_instr2->setAlignment(AlignCenter|AlignVCenter);
    319305  lbl_instr2->setPalette( QPalette(background_color));
    320   lbl_instr2->setFont(QFont("Times", 15, QFont::Bold));
    321306  lbl_instr2->setGeometry(xpos, ypos, buttonw, buttonh*2-15);
    322307 
     
    328313  lbl_firstname->setPalette(QPalette(background_color));
    329314  lbl_firstname->setGeometry(xpos, ypos, buttonw/3, buttonh);
    330   lbl_firstname->setFont(QFont("Times",11, QFont::Bold));
    331315 
    332316  xpos += buttonw/3;
     
    335319  lbl_fname->setPalette(QPalette(background_color));
    336320  lbl_fname->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    337   lbl_fname->setFont(QFont("Times",13, QFont::Bold));
    338321   
    339322  xpos = buttonw +4*border;
     
    344327  lbl_lastname->setPalette(QPalette(background_color));
    345328  lbl_lastname->setGeometry(xpos, ypos, buttonw/3, buttonh);
    346   lbl_lastname->setFont(QFont("Times",11, QFont::Bold));
    347329 
    348330  xpos += buttonw/3;
     
    352334  lbl_lname->setPalette(QPalette(background_color));
    353335  lbl_lname->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    354   lbl_lname->setFont(QFont("Times",13, QFont::Bold));
    355336
    356337  xpos = buttonw +4*border;
     
    361342  lbl_organization->setPalette(QPalette(background_color));
    362343  lbl_organization->setGeometry(xpos, ypos, buttonw/3, buttonh);
    363   lbl_organization->setFont(QFont("Times",11, QFont::Bold));
    364344 
    365345  xpos += buttonw/3;
     
    369349  lbl_org->setPalette(QPalette(background_color));
    370350  lbl_org->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    371   lbl_org->setFont(QFont("Times",13, QFont::Bold));
    372351 
    373352  xpos = buttonw +4*border;
     
    378357  lbl_address->setPalette(QPalette(background_color));
    379358  lbl_address->setGeometry(xpos, ypos, buttonw/3, buttonh);
    380   lbl_address->setFont(QFont("Times",11, QFont::Bold));
    381359 
    382360  xpos += buttonw/3;
     
    386364  lbl_addr->setPalette(QPalette(background_color));
    387365  lbl_addr->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    388   lbl_addr->setFont(QFont("Times",13, QFont::Bold));
    389366 
    390367  xpos = buttonw +4*border;
     
    395372  lbl_city->setPalette(QPalette(background_color));
    396373  lbl_city->setGeometry(xpos, ypos, buttonw/3, buttonh);
    397   lbl_city->setFont(QFont("Times",11, QFont::Bold));
    398374 
    399375  xpos += buttonw/3;
     
    403379  lbl_ct->setPalette(QPalette(background_color));
    404380  lbl_ct->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    405   lbl_ct->setFont(QFont("Times",13, QFont::Bold));
    406381 
    407382  xpos = buttonw +4*border;
     
    412387  lbl_state->setPalette(QPalette(background_color));
    413388  lbl_state->setGeometry(xpos, ypos, buttonw/4, buttonh);
    414   lbl_state->setFont(QFont("Times",11, QFont::Bold));
    415389 
    416390  xpos += buttonw/4;
     
    420394  lbl_st->setPalette(QPalette(background_color));
    421395  lbl_st->setGeometry(xpos, ypos, buttonw/4, buttonh);
    422   lbl_st->setFont(QFont("Times",13, QFont::Bold));
    423396
    424397  xpos += buttonw/4;
     
    428401  lbl_zipcode->setPalette(QPalette(background_color));
    429402  lbl_zipcode->setGeometry(xpos, ypos, buttonw/4, buttonh);
    430   lbl_zipcode->setFont(QFont("Times",11, QFont::Bold));
    431403 
    432404  xpos += buttonw/4;
     
    436408  lbl_zip->setPalette(QPalette(background_color));
    437409  lbl_zip->setGeometry(xpos, ypos, buttonw/4, buttonh);
    438   lbl_zip->setFont(QFont("Times",13, QFont::Bold));
    439410 
    440411  xpos = buttonw +4*border;
     
    445416  lbl_telephone->setPalette(QPalette(background_color));
    446417  lbl_telephone->setGeometry(xpos, ypos, buttonw/3, buttonh);
    447   lbl_telephone->setFont(QFont("Times",11, QFont::Bold));
    448418 
    449419  xpos += buttonw/3;
     
    453423  lbl_phone->setPalette(QPalette(background_color));
    454424  lbl_phone->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    455   lbl_phone->setFont(QFont("Times",12, QFont::Bold));
    456425
    457426  xpos = buttonw +4*border;
     
    462431  lbl_emailaddr->setPalette(QPalette(background_color));
    463432  lbl_emailaddr->setGeometry(xpos, ypos, buttonw/3, buttonh);
    464   lbl_emailaddr->setFont(QFont("Times",11, QFont::Bold));
    465433 
    466434  xpos += buttonw/3;
     
    470438  lbl_email->setPalette(QPalette(background_color));
    471439  lbl_email->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    472   lbl_email->setFont(QFont("Times",12, QFont::Bold));
    473440 
    474441  xpos = buttonw +4*border;
     
    479446  lbl_platform->setPalette(QPalette(background_color));
    480447  lbl_platform->setGeometry(xpos, ypos, buttonw/3, buttonh);
    481   lbl_platform->setFont(QFont("Times",11, QFont::Bold));
    482448   
    483449  xpos += buttonw/3;
     
    487453  lbl_os->setPalette(QPalette(background_color));
    488454  lbl_os->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    489   lbl_os->setFont(QFont("Times",12, QFont::Bold));
    490455 
    491456  xpos = buttonw +4*border;
     
    496461  lbl_licensetype->setPalette(QPalette(background_color));
    497462  lbl_licensetype->setGeometry(xpos, ypos, buttonw/4, buttonh);
    498   lbl_licensetype->setFont(QFont("Times",11, QFont::Bold));
    499463 
    500464  xpos += buttonw/4;
     
    504468  lbl_lctype->setPalette(QPalette(background_color));
    505469  lbl_lctype->setGeometry(xpos, ypos, buttonw/4, buttonh);
    506   lbl_lctype->setFont(QFont("Times",12, QFont::Bold));
    507470 
    508471  xpos += buttonw/4;
     
    512475  lbl_version->setPalette(QPalette(background_color));
    513476  lbl_version->setGeometry(xpos, ypos, buttonw/4, buttonh);
    514   lbl_version->setFont(QFont("Times",11, QFont::Bold));
    515477 
    516478  xpos += buttonw/4;
     
    520482  lbl_vs->setPalette(QPalette(background_color));
    521483  lbl_vs->setGeometry(xpos, ypos, buttonw/4, buttonh);
    522   lbl_vs->setFont(QFont("Times",12, QFont::Bold));
    523484 
    524485  xpos = buttonw +4*border;
     
    529490  lbl_expiration->setPalette(QPalette(background_color));
    530491  lbl_expiration->setGeometry(xpos, ypos, buttonw/3, buttonh);
    531   lbl_expiration->setFont(QFont("Times",11, QFont::Bold));
    532492   
    533493  xpos += buttonw/3;
     
    537497  lbl_exp->setPalette(QPalette(background_color));
    538498  lbl_exp->setGeometry(xpos, ypos, buttonw/3*2, buttonh);
    539   lbl_exp->setFont(QFont("Times",13, QFont::Bold));
    540499 
    541500  xpos = buttonw +4*border;
     
    546505  lbl_mailinglist->setPalette(QPalette(background_color));
    547506  lbl_mailinglist->setGeometry(xpos, ypos, buttonw/4, buttonh);
    548   lbl_mailinglist->setFont(QFont("Times",11, QFont::Bold));
    549507 
    550508  xpos += buttonw/4;
     
    554512  lbl_mlist->setPalette(QPalette(background_color));
    555513  lbl_mlist->setGeometry(xpos, ypos, buttonw/4, buttonh);
    556   lbl_mlist->setFont(QFont("Times",12, QFont::Bold));
    557514 
    558515  xpos += buttonw/4;
     
    562519  lbl_approved->setPalette(QPalette(background_color));
    563520  lbl_approved->setGeometry(xpos, ypos, buttonw/4, buttonh);
    564   lbl_approved->setFont(QFont("Times",11, QFont::Bold));
    565521   
    566522  xpos += buttonw/4;
     
    570526  lbl_apprv->setPalette(QPalette(background_color));
    571527  lbl_apprv->setGeometry(xpos, ypos, buttonw/4, buttonh);
    572   lbl_apprv->setFont(QFont("Times",12, QFont::Bold));
    573528 
    574529  xpos = buttonw +3*border;
     
    577532  pb_license = new QPushButton("Printable License", this);
    578533  pb_license->setAutoDefault(false);
    579   pb_license->setFont(QFont( "Helvetical", 10, QFont::Bold));
    580534  pb_license->setPalette(QPalette(cyan));
    581535  pb_license->setGeometry(xpos, ypos, buttonw/2, buttonh);
     
    587541  pb_text = new QPushButton("Printable Info", this);
    588542  pb_text->setAutoDefault(false);
    589   pb_text->setFont(QFont( "Helvetical", 10, QFont::Bold));
    590543  pb_text->setPalette(QPalette(cyan));
    591544  pb_text->setGeometry(xpos, ypos, buttonw/2, buttonh);
  • trunk/etc/somo.residue

    r698 r720  
     1Alanine
    12ALA 0   90.00 112 5 2 0.738
    23N N3H1  15.02 1.64  0 1 0 0
     
    781 1 0 0 64.9
    890 3 0 1 25.1
     10Cystine
    911CYS 0  108.50 139 6 2 0.628
    1012N N3H1  15.02 1.64  0 1 0 0
     
    16181 1 0 0 64.9
    17190 5 0 1 43.6
     20Cysteine
    1821CYH 0  113.70 139 6 2 0.622
    1922N N3H1  15.02 1.64  0 1 0 0
     
    25281 1 0 0 64.9
    26290 5 0 1 48.8
     30
    2731GLY 0   64.90 84  4 1 0.638
    2832N N3H1  15.02 1.64  0 1 0 0
     
    3135O O1H0  16  1.42  0 1 3 0
    32361 1 0 0 64.9
     37Valine
    3338VAL 0  139.00 159 7 2 0.858
    3439N N3H1  15.02 1.64  0 1 0 0
     
    41461 1 0 0 64.9
    42470 3 0 1 74.1
     48Leucine
    4349LEU 0  164.00 179 8 2 0.898
    4450N N3H1  15.02 1.64  0 1 0 0
     
    52581 1 0 0 64.9
    53590 3 0 1 99.1
     60Isoleucine
    5461ILE 0  163.90 180 8 2 0.898
    5562N N3H1  15.02 1.64  0 1 0 0
     
    63701 1 0 0 64.9
    64710 3 0 1 99
     72Methionine
    6573MET 0  167.00 141 8 2 0.748
    6674N N3H1  15.02 1.64  0 1 0 0
     
    74821 1 0 0 64.9
    75831 5 0 1 102.1
     84Proline
    7685PRO 0  122.90 141 7 2 0.758
    7786N N3H0  14.01 1.64  1 0 0 0
     
    84930 1 0 0 64.9
    85941 5 0 1 58
     95Histidine
    8696HIS 0  160.00 193 10  2 0.668
    8797N N3H1  15.02 1.64  0 1 0 0
     
    971071 1 0 0 64.9
    981083 4 0 1 95.1
     109Phenylalanine
    99110PHE 0  191.90 217 11  2 0.768
    100111N N3H1  15.02 1.64  0 1 0 0
     
    1111221 1 0 0 64.9
    1121230 3 0 1 127
     124Tyrosine
    113125TYR 0  197.00 228 12  2 0.708
    114126N N3H1  15.02 1.64  0 1 0 0
     
    1261381 1 0 0 64.9
    1271392 4 0 1 132.1
     140Tryptophan
    128141TRP 0  228.20 257 14  2 0.738
    129142N N3H1  15.02 1.64  0 1 0 0
     
    1431561 1 0 0 64.9
    1441571 3 0 1 163.3
     158Serine
    145159SER 0   95.40 122 6 2 0.628
    146160N N3H1  15.02 1.64  0 1 0 0
     
    1521661 1 0 0 64.9
    1531671 4 0 1 30.5
     168Threonine
    154169THR 0  121.50 144 7 2 0.698
    155170N N3H1  15.02 1.64  0 1 0 0
     
    1621771 1 0 0 64.9
    1631781 4 0 1 56.6
     179Asparagine
    164180ASN 0  124.70 156 8 2 0.618
    165181N N3H1  15.02 1.64  0 1 0 0
     
    1731891 1 0 0 64.9
    1741901 4 0 1 59.8
     191Glutamine
    175192GLN 0  149.40 188 9 2 0.668
    176193N N3H1  15.02 1.64  0 1 0 0
     
    1852021 1 0 0 64.9
    1862031 4 0 1 84.5
     204Aspartic Acid
    187205ASP 0  117.30 149 8 2 0.598
    188206N N3H1  15.02 1.64  0 1 0 0
     
    1962141 1 0 0 64.9
    1972155 2 0 1 52.4
     216Glutamic Acid
    198217GLU 0  142.20 182 9 2 0.658
    199218N N3H1  15.02 1.64  0 1 0 0
     
    2082271 1 0 0 64.9
    2092286 2 0 1 77.3
     229Lysine
    210230LYS 0  167.30 210 9 2 0.818
    211231N N3H1  15.02 1.64  0 1 0 0
     
    2202401 1 0 0 64.9
    2212413 14  0 1 102.4
     242Arginine
    222243ARG 0  194.00 240 11  2 0.698
    223244N N3H1  15.02 1.64  0 1 0 0
     
    2342551 1 0 0 64.9
    2352562 14  0 1 129.1
     257C-terminal protein main chain deprotonated
    236258OXT 0   70.40 84  4 1 0.42
    237259CA  C4H1  13.02 1.88  0 0 0 0
     
    240262OXT O2H1  16  1.46  0 1 3 0
    2412635 1 0 0 70.4
     264N-terminal protein main chain protonated
    242265N1  0   18.82 30  1 1 0.481
    243266N1  N3H3  17.02 1.65  0 1 0 4
    2442671 1 0 0 18.82
     268N-Acetyl-glucosamine
    245269NAG 1  230.40 196 14  1 0.659
    246270C1  C4H2  14.03 1.88  0 0 0 2
     
    259283O6  O2H1  17.01 1.46  0 0 13  2
    2602843 13  0 1 230.4
     285Mannose
    261286MAN 1  165.30 166 11  1 0.605
    262287C1  C4H2  14.03 1.88  0 0 0 2
     
    272297O6  O2H1  17.01 1.46  0 0 10  2
    2732983 13  0 1 165.3
     299Galactose
    274300GAL 1  165.30 157 11  1 0.605
    275301C1  C4H2  14.03 1.88  0 0 0 2
     
    285311O6  O2H1  17.01 1.46  0 0 10  2
    2863123 13  0 1 165.3
     313Fucose
    287314FUC 1  160.80 175 10  1 0.668
    288315C1  C4H2  14.03 1.88  0 1 0 2
     
    297324O5  O2H0  16  1.51  0 0 9 2
    2983252 13  0 1 160.8
     326Sialic Acid
    299327SIA 1  280.70 253 20  1 0.579
    300328C1  C3H0  12.01 1.61  0 1 0 2
     
    319347O9  O2H1  17.01 1.46  0 0 19  2
    3203489 13  0 1 280.7
     349Heme b
    321350HEM 3  536.13 550.73  43  7 0.881
    322351CHA C3H1  13.02 1.76  0 0 0 2
     
    3703996 12  0 0 77.3
    3714000 12  0 0 11.73
     401Oxygen
    372402OXY 5   18.80 41.9  2 1 0.354
    373403O1  O1H0  16  1.4 0 1 0 2
    374404O2  O1H0  16  1.4 0 1 1 2
    3754050 11  0 1 18.8
     406NAD [Nicotinamide adenine dinucleotide]
    376407NAD 5  517.75 538 44  5 0.599
    377408PA  P4H0  31.98 2.04  0 1 0 2
     
    4244552 12  0 1 102.11
    4254562 12  0 1 116.28
     457Acetyl group
    426458ACE 5   40.40 80  3 1 0.565
    427459CH3 C4H3  15.04 1.88  0 0 0 2
     
    429461O O1H0  16  1.42  0 0 2 0
    4304621 12  0 1 40.4
     463Phosphate group
    431464PO3 4   45.00 74.3  4 1 0.384
    432465O2  O1H0  16  1.42  0 0 0 2
     
    435468O1  O1H0  16  1.42  0 0 3 2
    4364694 12  0 1 45
     470Carbon monoxide
    437471CMO 5   25.25 51  2 1 0.543
    438472C C2H0  12.01 1.61  0 1 0 4
    439473O O1H0  16  1.42  0 1 1 0
    4404744 9 0 1 25.25
    441 CAI 5   24.43 41  1 1 0.367
     475Calcium ion
     476CA  5   24.43 41  1 1 0.367
    442477CA  CA  40.08 1.8 0 1 0 4
    4434783 13  0 1 24.43
     479Oxamate
    444480OXM 5   71.25 104 6 1 0.482
    445481C1  C3H0  12.01 1.61  0 1 0 2
     
    450486O3  O2H1  17.01 1.46  0 0 5 2
    4514874 13  0 1 71.25
     488s-lac-nad+ [(3s)-5-(3-carboxy-3-hydroxypropyl)NAD]
    452489LNC 6  591.75 681 51  6 0.6
    453490PA  P4H0  31.98 2.04  0 1 0 2
     
    5085452 12  0 1 116.28
    5095466 13  0 1 74
     547NADPH [dihydro nicotinamide adenine dinucleotide phosphate]
    510548NDP 5  560.75 534 48  6 0.589
    511549PA  P4H0  31.98 2.04  0 1 0 2
     
    5636012 12  0 1 116.28
    5646024 12  0 1 43
     6031,3-dihydroxyacetone phosphate
    56560413P 5  118.25 162 10  2 0.571
    566605P P4H0  31.98 2.04  0 1 0 2
     
    5766154 11  0 1 45
    5776162 11  0 1 73.25
     617DMP323 (Dupont Merck inhibitor)
    578618DMP 5  580.13 523 42  5 0.821
    579619C1  C3H0  12.01 1.61  0 1 0 2
     
    6246640 12  0 0 107.33
    6256651 12  0 0 126.5
    626 ZNI 5   11.25 24  1 1 0.104
     666Zinc ion
     667ZN  5   11.25 24  1 1 0.104
    627668ZN  ZN  65.38 1.39  0 1 0 4
    6286693 12  0 1 11.25
     670Amino group
    629671NH2 0   18.48 34  1 1 0.695
    630672N N3H2  16.02 1.64  0 1 0 4
    6316732 10  0 1 18.48
     6743-hydroxy-3-carboxy-adipic acid
    632675HCA 5  147.50 188 14  1 0.546
    633676C1  C3H0  12.01 1.61  0 0 0 2
     
    646689O7  O2H1  17.01 1.46  0 0 13  2
    64769015  11  0 1 147.5
     691Fe(7)-Mo-S(9)-N cluster
    648692CFN 5  241.13 281 18  1 0.184
    649693S3A S 32.065  1.8 0 0 0 4
     
    666710NX  N2H0  14.01 1.61  0 1 17  4
    6677110 12  0 1 241.13
     712Fe(8)-S(7) cluster
    668713CLF 5  172.50 251 15  2 0.155
    669714FE1 FE  55.85 1.4 0 1 0 4
     
    6847290 12  0 1 98.25
    6857300 12  0 0 74.25
    686 CDI 5   16.52 10  1 1 0.089
     731Cadmium ion
     732CD  5   16.52 10  1 1 0.089
    687733CD  CD  112.411 1.58  0 1 0 4
    6887346 12  0 1 16.52
Note: See TracChangeset for help on using the changeset viewer.