ctest the first static disulfide test ene/min cart

diff --git a/ctest/1ei0.pdb b/ctest/1ei0.pdb
new file mode 100644 (file)
index 0000000..9609c6d
--- /dev/null
+++ b/ctest/1ei0.pdb
@@ -0,0 +1,698 @@
+HEADER    CELL CYCLE                              23-FEB-00   1EI0              
+TITLE     NMR STRUCTURE OF THE ALPHA-HELICAL HAIRPIN OF P8MTCP1                 
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: P8MTCP1;                                                   
+COMPND   3 CHAIN: A;                                                            
+COMPND   4 FRAGMENT: ALPHA-HELICAL HAIRPIN MOTIF OF P8MTCP1;                    
+COMPND   5 SYNONYM: MATURE T-CELL PROLIFERATION-1 TYPE A;                       
+COMPND   6 ENGINEERED: YES                                                      
+SOURCE    MOL_ID: 1;                                                            
+SOURCE   2 SYNTHETIC: YES;                                                      
+SOURCE   3 OTHER_DETAILS: THE SEQUENCE IS FOUND NATURALLY IN HOMO               
+SOURCE   4 SAPIENS (HUMANS).                                                    
+KEYWDS    HELIX-TURN-HELIX, DISULFIDE BRIDGES                                   
+EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
+AUTHOR    P.BARTHE,S.ROCHETTE,C.VITA,C.ROUMESTAND                               
+REVDAT   1   23-FEB-01 1EI0    0                                                
+JRNL        AUTH   P.BARTHE,S.ROCHETTE,C.VITA,C.ROUMESTAND                      
+JRNL        TITL   SYNTHESIS AND NMR SOLUTION STRUCTURE OF AN                   
+JRNL        TITL 2 ALPHA-HELICAL HAIRPIN STAPLED WITH TWO DISULFIDE             
+JRNL        TITL 3 BRIDGES.                                                     
+JRNL        REF    PROTEIN SCI.                  V.   9   942 2000              
+JRNL        REFN   ASTM PRCIEI  US ISSN 0961-8368                               
+REMARK   1                                                                      
+REMARK   2                                                                      
+REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : AMBER 4.1                                            
+REMARK   3   AUTHORS     : PEARLMAN                                             
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A             
+REMARK   3  TOTAL OF 322 RESTRAINTS, 285 ARE NOE-DERIVED DISTANCE               
+REMARK   3  CONSTRAINTS, 29 DIHEDRAL ANGLE RESTRAINTS, NO DISTANCE              
+REMARK   3  RESTRAINTS FROM HYDROGEN BONDS.                                     
+REMARK   4                                                                      
+REMARK   4 1EI0 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-FEB-2000.                
+REMARK 100 THE RCSB ID CODE IS RCSB010592.                                      
+REMARK 210                                                                      
+REMARK 210 EXPERIMENTAL DETAILS                                                 
+REMARK 210  EXPERIMENT TYPE                : NMR                                
+REMARK 210  TEMPERATURE           (KELVIN) : 293.00                             
+REMARK 210  PH                             : 5.50                               
+REMARK 210  IONIC STRENGTH                 : 0                                  
+REMARK 210  PRESSURE                       : AMBIENT                            
+REMARK 210  SAMPLE CONTENTS                : 2MM ALPHA2-P8                      
+REMARK 210                                                                      
+REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY                           
+REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
+REMARK 210  SPECTROMETER MODEL             : AMX                                
+REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
+REMARK 210                                                                      
+REMARK 210  STRUCTURE DETERMINATION.                                            
+REMARK 210   SOFTWARE USED                 : UXNMR 94, GIFA 4.2,                
+REMARK 210                                   DIANA 2.1                          
+REMARK 210   METHOD USED                   : DISTANCE GEOMETRY,                 
+REMARK 210                                   MOLECULAR DYNAMICS                 
+REMARK 210                                                                      
+REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
+REMARK 210 CONFORMERS, NUMBER SUBMITTED    : NULL                               
+REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
+REMARK 210                                                                      
+REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
+REMARK 210                                                                      
+REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D              
+REMARK 210  HOMONUCLEAR TECHNIQUES.                                             
+REMARK 215                                                                      
+REMARK 215 NMR STUDY                                                            
+REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
+REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
+REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
+REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
+REMARK 900                                                                      
+REMARK 900 RELATED ENTRIES                                                      
+REMARK 900 RELATED ID: 1HP8   RELATED DB: PDB                                   
+REMARK 900 AVERAGE NMR STRUCTURE OF P8MTCP1                                     
+REMARK 900 RELATED ID: 2HP8   RELATED DB: PDB                                   
+REMARK 900 30 BEST NMR STRUCTURES OF P8MTCP1                                    
+REMARK 999                                                                      
+REMARK 999 SEQUENCE                                                             
+REMARK 999 THE 4 MUTATIONS ARE DUE TO SYNTHESIS PROCEDURES.                     
+DBREF  1EI0 A    1    38  SWS    P56277   MTC1_HUMAN       5     42             
+SEQADV 1EI0 ALA A    8  SWS  P56277    CYS    12 SEE REMARK 999                 
+SEQADV 1EI0 LEU A   20  SWS  P56277    MET    24 SEE REMARK 999                 
+SEQADV 1EI0 LYS A   32  SWS  P56277    ARG    36 SEE REMARK 999                 
+SEQADV 1EI0 ALA A   35  SWS  P56277    CYS    39 SEE REMARK 999                 
+SEQRES   1 A   38  ASP PRO CYS GLN LYS GLN ALA ALA GLU ILE GLN LYS CYS          
+SEQRES   2 A   38  LEU GLN ALA ASN SER TYR LEU GLU SER LYS CYS GLN ALA          
+SEQRES   3 A   38  VAL ILE GLN GLU LEU LYS LYS CYS ALA ALA GLN TYR              
+HELIX    1   1 CYS A    3  ASN A   17  1                                  15    
+HELIX    2   2 LEU A   20  LYS A   23  5                                   4    
+HELIX    3   3 CYS A   24  TYR A   38  1                                  15    
+SSBOND   1 CYS A    3    CYS A   34                                             
+SSBOND   2 CYS A   13    CYS A   24                                             
+CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
+ORIGX1      1.000000  0.000000  0.000000        0.00000                         
+ORIGX2      0.000000  1.000000  0.000000        0.00000                         
+ORIGX3      0.000000  0.000000  1.000000        0.00000                         
+SCALE1      1.000000  0.000000  0.000000        0.00000                         
+SCALE2      0.000000  1.000000  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  1.000000        0.00000                         
+ATOM      1  N   ASP A   1       6.608  13.604   0.992  1.00  0.00           N  
+ATOM      2  CA  ASP A   1       5.940  13.464  -0.292  1.00  0.00           C  
+ATOM      3  C   ASP A   1       4.484  13.008  -0.040  1.00  0.00           C  
+ATOM      4  O   ASP A   1       4.148  12.816   1.128  1.00  0.00           O  
+ATOM      5  CB  ASP A   1       6.784  12.556  -1.212  1.00  0.00           C  
+ATOM      6  CG  ASP A   1       6.704  11.044  -0.956  1.00  0.00           C  
+ATOM      7  OD1 ASP A   1       7.788  10.412  -0.976  1.00  0.00           O  
+ATOM      8  OD2 ASP A   1       5.580  10.500  -0.848  1.00  0.00           O  
+ATOM      9  H   ASP A   1       5.952  13.416   1.748  1.00  0.00           H  
+ATOM     10  HA  ASP A   1       5.904  14.456  -0.740  1.00  0.00           H  
+ATOM     11 1HB  ASP A   1       6.508  12.732  -2.248  1.00  0.00           H  
+ATOM     12 2HB  ASP A   1       7.828  12.864  -1.124  1.00  0.00           H  
+ATOM     13  N   PRO A   2       3.620  12.868  -1.072  1.00  0.00           N  
+ATOM     14  CA  PRO A   2       2.256  12.356  -0.936  1.00  0.00           C  
+ATOM     15  C   PRO A   2       2.176  11.032  -0.164  1.00  0.00           C  
+ATOM     16  O   PRO A   2       1.832  11.036   1.016  1.00  0.00           O  
+ATOM     17  CB  PRO A   2       1.692  12.280  -2.372  1.00  0.00           C  
+ATOM     18  CG  PRO A   2       2.504  13.328  -3.120  1.00  0.00           C  
+ATOM     19  CD  PRO A   2       3.876  13.212  -2.460  1.00  0.00           C  
+ATOM     20  HA  PRO A   2       1.636  13.076  -0.400  1.00  0.00           H  
+ATOM     21 1HB  PRO A   2       1.876  11.308  -2.832  1.00  0.00           H  
+ATOM     22 2HB  PRO A   2       0.628  12.504  -2.396  1.00  0.00           H  
+ATOM     23 1HG  PRO A   2       2.552  13.116  -4.188  1.00  0.00           H  
+ATOM     24 2HG  PRO A   2       2.092  14.320  -2.940  1.00  0.00           H  
+ATOM     25 1HD  PRO A   2       4.428  12.396  -2.936  1.00  0.00           H  
+ATOM     26 2HD  PRO A   2       4.420  14.148  -2.556  1.00  0.00           H  
+ATOM     27  N   CYS A   3       2.452   9.896  -0.824  1.00  0.00           N  
+ATOM     28  CA  CYS A   3       2.116   8.568  -0.308  1.00  0.00           C  
+ATOM     29  C   CYS A   3       3.120   7.480  -0.708  1.00  0.00           C  
+ATOM     30  O   CYS A   3       2.744   6.308  -0.804  1.00  0.00           O  
+ATOM     31  CB  CYS A   3       0.708   8.204  -0.792  1.00  0.00           C  
+ATOM     32  SG  CYS A   3      -0.540   9.516  -0.716  1.00  0.00           S  
+ATOM     33  H   CYS A   3       2.764   9.964  -1.780  1.00  0.00           H  
+ATOM     34  HA  CYS A   3       2.088   8.600   0.776  1.00  0.00           H  
+ATOM     35 1HB  CYS A   3       0.772   7.856  -1.820  1.00  0.00           H  
+ATOM     36 2HB  CYS A   3       0.360   7.384  -0.160  1.00  0.00           H  
+ATOM     37  N   GLN A   4       4.380   7.832  -0.980  1.00  0.00           N  
+ATOM     38  CA  GLN A   4       5.376   6.840  -1.396  1.00  0.00           C  
+ATOM     39  C   GLN A   4       5.576   5.760  -0.316  1.00  0.00           C  
+ATOM     40  O   GLN A   4       5.764   4.596  -0.664  1.00  0.00           O  
+ATOM     41  CB  GLN A   4       6.696   7.536  -1.748  1.00  0.00           C  
+ATOM     42  CG  GLN A   4       7.684   6.600  -2.460  1.00  0.00           C  
+ATOM     43  CD  GLN A   4       9.016   7.252  -2.856  1.00  0.00           C  
+ATOM     44  OE1 GLN A   4       9.844   6.612  -3.492  1.00  0.00           O  
+ATOM     45  NE2 GLN A   4       9.280   8.508  -2.508  1.00  0.00           N  
+ATOM     46  H   GLN A   4       4.668   8.804  -0.892  1.00  0.00           H  
+ATOM     47  HA  GLN A   4       5.000   6.352  -2.296  1.00  0.00           H  
+ATOM     48 1HB  GLN A   4       6.480   8.376  -2.412  1.00  0.00           H  
+ATOM     49 2HB  GLN A   4       7.152   7.908  -0.828  1.00  0.00           H  
+ATOM     50 1HG  GLN A   4       7.908   5.752  -1.816  1.00  0.00           H  
+ATOM     51 2HG  GLN A   4       7.212   6.220  -3.368  1.00  0.00           H  
+ATOM     52 1HE2 GLN A   4      10.176   8.864  -2.796  1.00  0.00           H  
+ATOM     53 2HE2 GLN A   4       8.648   9.088  -1.956  1.00  0.00           H  
+ATOM     54  N   LYS A   5       5.472   6.116   0.972  1.00  0.00           N  
+ATOM     55  CA  LYS A   5       5.468   5.148   2.068  1.00  0.00           C  
+ATOM     56  C   LYS A   5       4.340   4.148   1.888  1.00  0.00           C  
+ATOM     57  O   LYS A   5       4.592   2.952   1.932  1.00  0.00           O  
+ATOM     58  CB  LYS A   5       5.344   5.836   3.436  1.00  0.00           C  
+ATOM     59  CG  LYS A   5       6.712   6.016   4.116  1.00  0.00           C  
+ATOM     60  CD  LYS A   5       7.036   7.480   4.420  1.00  0.00           C  
+ATOM     61  CE  LYS A   5       6.264   8.016   5.628  1.00  0.00           C  
+ATOM     62  NZ  LYS A   5       5.060   8.772   5.236  1.00  0.00           N  
+ATOM     63  H   LYS A   5       5.300   7.088   1.184  1.00  0.00           H  
+ATOM     64  HA  LYS A   5       6.392   4.568   2.020  1.00  0.00           H  
+ATOM     65 1HB  LYS A   5       4.828   6.792   3.320  1.00  0.00           H  
+ATOM     66 2HB  LYS A   5       4.732   5.220   4.096  1.00  0.00           H  
+ATOM     67 1HG  LYS A   5       6.728   5.440   5.044  1.00  0.00           H  
+ATOM     68 2HG  LYS A   5       7.504   5.624   3.484  1.00  0.00           H  
+ATOM     69 1HD  LYS A   5       8.100   7.536   4.652  1.00  0.00           H  
+ATOM     70 2HD  LYS A   5       6.836   8.080   3.532  1.00  0.00           H  
+ATOM     71 1HE  LYS A   5       5.980   7.184   6.276  1.00  0.00           H  
+ATOM     72 2HE  LYS A   5       6.920   8.680   6.192  1.00  0.00           H  
+ATOM     73 1HZ  LYS A   5       5.328   9.560   4.668  1.00  0.00           H  
+ATOM     74 2HZ  LYS A   5       4.436   8.176   4.712  1.00  0.00           H  
+ATOM     75 3HZ  LYS A   5       4.584   9.104   6.060  1.00  0.00           H  
+ATOM     76  N   GLN A   6       3.112   4.620   1.676  1.00  0.00           N  
+ATOM     77  CA  GLN A   6       1.976   3.744   1.448  1.00  0.00           C  
+ATOM     78  C   GLN A   6       2.232   2.868   0.228  1.00  0.00           C  
+ATOM     79  O   GLN A   6       2.004   1.672   0.316  1.00  0.00           O  
+ATOM     80  CB  GLN A   6       0.648   4.496   1.272  1.00  0.00           C  
+ATOM     81  CG  GLN A   6       0.144   5.176   2.552  1.00  0.00           C  
+ATOM     82  CD  GLN A   6       0.724   6.564   2.820  1.00  0.00           C  
+ATOM     83  OE1 GLN A   6       1.836   6.904   2.432  1.00  0.00           O  
+ATOM     84  NE2 GLN A   6      -0.040   7.404   3.500  1.00  0.00           N  
+ATOM     85  H   GLN A   6       2.964   5.628   1.700  1.00  0.00           H  
+ATOM     86  HA  GLN A   6       1.880   3.080   2.308  1.00  0.00           H  
+ATOM     87 1HB  GLN A   6       0.712   5.208   0.452  1.00  0.00           H  
+ATOM     88 2HB  GLN A   6      -0.100   3.752   1.000  1.00  0.00           H  
+ATOM     89 1HG  GLN A   6      -0.936   5.280   2.440  1.00  0.00           H  
+ATOM     90 2HG  GLN A   6       0.328   4.532   3.412  1.00  0.00           H  
+ATOM     91 1HE2 GLN A   6       0.276   8.356   3.596  1.00  0.00           H  
+ATOM     92 2HE2 GLN A   6      -0.944   7.088   3.848  1.00  0.00           H  
+ATOM     93  N   ALA A   7       2.728   3.428  -0.880  1.00  0.00           N  
+ATOM     94  CA  ALA A   7       3.024   2.640  -2.080  1.00  0.00           C  
+ATOM     95  C   ALA A   7       4.036   1.528  -1.768  1.00  0.00           C  
+ATOM     96  O   ALA A   7       3.820   0.372  -2.136  1.00  0.00           O  
+ATOM     97  CB  ALA A   7       3.520   3.560  -3.200  1.00  0.00           C  
+ATOM     98  H   ALA A   7       2.908   4.432  -0.872  1.00  0.00           H  
+ATOM     99  HA  ALA A   7       2.100   2.168  -2.412  1.00  0.00           H  
+ATOM    100 1HB  ALA A   7       2.776   4.332  -3.400  1.00  0.00           H  
+ATOM    101 2HB  ALA A   7       4.464   4.028  -2.920  1.00  0.00           H  
+ATOM    102 3HB  ALA A   7       3.672   2.972  -4.108  1.00  0.00           H  
+ATOM    103  N   ALA A   8       5.116   1.868  -1.056  1.00  0.00           N  
+ATOM    104  CA  ALA A   8       6.124   0.916  -0.612  1.00  0.00           C  
+ATOM    105  C   ALA A   8       5.520  -0.128   0.328  1.00  0.00           C  
+ATOM    106  O   ALA A   8       5.764  -1.316   0.148  1.00  0.00           O  
+ATOM    107  CB  ALA A   8       7.288   1.656   0.052  1.00  0.00           C  
+ATOM    108  H   ALA A   8       5.236   2.848  -0.800  1.00  0.00           H  
+ATOM    109  HA  ALA A   8       6.508   0.396  -1.492  1.00  0.00           H  
+ATOM    110 1HB  ALA A   8       7.720   2.372  -0.648  1.00  0.00           H  
+ATOM    111 2HB  ALA A   8       6.944   2.188   0.940  1.00  0.00           H  
+ATOM    112 3HB  ALA A   8       8.056   0.940   0.344  1.00  0.00           H  
+ATOM    113  N   GLU A   9       4.720   0.280   1.316  1.00  0.00           N  
+ATOM    114  CA  GLU A   9       4.080  -0.620   2.264  1.00  0.00           C  
+ATOM    115  C   GLU A   9       3.008  -1.488   1.600  1.00  0.00           C  
+ATOM    116  O   GLU A   9       2.816  -2.620   2.020  1.00  0.00           O  
+ATOM    117  CB  GLU A   9       3.504   0.164   3.452  1.00  0.00           C  
+ATOM    118  CG  GLU A   9       4.616   0.676   4.376  1.00  0.00           C  
+ATOM    119  CD  GLU A   9       4.052   1.464   5.552  1.00  0.00           C  
+ATOM    120  OE1 GLU A   9       4.304   2.688   5.600  1.00  0.00           O  
+ATOM    121  OE2 GLU A   9       3.380   0.828   6.392  1.00  0.00           O  
+ATOM    122  H   GLU A   9       4.584   1.280   1.432  1.00  0.00           H  
+ATOM    123  HA  GLU A   9       4.836  -1.300   2.656  1.00  0.00           H  
+ATOM    124 1HB  GLU A   9       2.900   0.996   3.088  1.00  0.00           H  
+ATOM    125 2HB  GLU A   9       2.856  -0.500   4.028  1.00  0.00           H  
+ATOM    126 1HG  GLU A   9       5.184  -0.172   4.756  1.00  0.00           H  
+ATOM    127 2HG  GLU A   9       5.304   1.308   3.816  1.00  0.00           H  
+ATOM    128  N   ILE A  10       2.344  -1.000   0.544  1.00  0.00           N  
+ATOM    129  CA  ILE A  10       1.428  -1.776  -0.288  1.00  0.00           C  
+ATOM    130  C   ILE A  10       2.224  -2.868  -0.996  1.00  0.00           C  
+ATOM    131  O   ILE A  10       1.828  -4.032  -0.920  1.00  0.00           O  
+ATOM    132  CB  ILE A  10       0.636  -0.856  -1.240  1.00  0.00           C  
+ATOM    133  CG1 ILE A  10      -0.444  -0.184  -0.376  1.00  0.00           C  
+ATOM    134  CG2 ILE A  10      -0.036  -1.612  -2.400  1.00  0.00           C  
+ATOM    135  CD1 ILE A  10      -0.980   1.100  -0.968  1.00  0.00           C  
+ATOM    136  H   ILE A  10       2.488  -0.024   0.300  1.00  0.00           H  
+ATOM    137  HA  ILE A  10       0.684  -2.232   0.368  1.00  0.00           H  
+ATOM    138  HB  ILE A  10       1.304  -0.100  -1.656  1.00  0.00           H  
+ATOM    139 1HG1 ILE A  10      -1.268  -0.876  -0.216  1.00  0.00           H  
+ATOM    140 2HG1 ILE A  10      -0.032   0.080   0.596  1.00  0.00           H  
+ATOM    141 1HG2 ILE A  10       0.720  -2.056  -3.048  1.00  0.00           H  
+ATOM    142 2HG2 ILE A  10      -0.688  -2.396  -2.016  1.00  0.00           H  
+ATOM    143 3HG2 ILE A  10      -0.624  -0.924  -3.008  1.00  0.00           H  
+ATOM    144 1HD1 ILE A  10      -0.184   1.836  -1.064  1.00  0.00           H  
+ATOM    145 2HD1 ILE A  10      -1.440   0.896  -1.928  1.00  0.00           H  
+ATOM    146 3HD1 ILE A  10      -1.724   1.484  -0.276  1.00  0.00           H  
+ATOM    147  N   GLN A  11       3.356  -2.520  -1.628  1.00  0.00           N  
+ATOM    148  CA  GLN A  11       4.272  -3.504  -2.212  1.00  0.00           C  
+ATOM    149  C   GLN A  11       4.692  -4.524  -1.152  1.00  0.00           C  
+ATOM    150  O   GLN A  11       4.560  -5.720  -1.376  1.00  0.00           O  
+ATOM    151  CB  GLN A  11       5.528  -2.844  -2.820  1.00  0.00           C  
+ATOM    152  CG  GLN A  11       5.340  -2.256  -4.228  1.00  0.00           C  
+ATOM    153  CD  GLN A  11       5.100  -3.304  -5.316  1.00  0.00           C  
+ATOM    154  OE1 GLN A  11       5.012  -4.504  -5.072  1.00  0.00           O  
+ATOM    155  NE2 GLN A  11       4.996  -2.872  -6.564  1.00  0.00           N  
+ATOM    156  H   GLN A  11       3.616  -1.536  -1.644  1.00  0.00           H  
+ATOM    157  HA  GLN A  11       3.740  -4.048  -2.988  1.00  0.00           H  
+ATOM    158 1HB  GLN A  11       5.876  -2.044  -2.172  1.00  0.00           H  
+ATOM    159 2HB  GLN A  11       6.328  -3.584  -2.872  1.00  0.00           H  
+ATOM    160 1HG  GLN A  11       4.516  -1.544  -4.212  1.00  0.00           H  
+ATOM    161 2HG  GLN A  11       6.252  -1.716  -4.480  1.00  0.00           H  
+ATOM    162 1HE2 GLN A  11       4.848  -3.568  -7.276  1.00  0.00           H  
+ATOM    163 2HE2 GLN A  11       5.072  -1.892  -6.788  1.00  0.00           H  
+ATOM    164  N   LYS A  12       5.172  -4.052   0.008  1.00  0.00           N  
+ATOM    165  CA  LYS A  12       5.644  -4.872   1.120  1.00  0.00           C  
+ATOM    166  C   LYS A  12       4.552  -5.840   1.572  1.00  0.00           C  
+ATOM    167  O   LYS A  12       4.792  -7.040   1.700  1.00  0.00           O  
+ATOM    168  CB  LYS A  12       6.084  -3.948   2.272  1.00  0.00           C  
+ATOM    169  CG  LYS A  12       7.404  -4.352   2.924  1.00  0.00           C  
+ATOM    170  CD  LYS A  12       7.824  -3.244   3.908  1.00  0.00           C  
+ATOM    171  CE  LYS A  12       9.056  -3.612   4.736  1.00  0.00           C  
+ATOM    172  NZ  LYS A  12      10.248  -3.828   3.896  1.00  0.00           N  
+ATOM    173  H   LYS A  12       5.240  -3.040   0.100  1.00  0.00           H  
+ATOM    174  HA  LYS A  12       6.496  -5.456   0.772  1.00  0.00           H  
+ATOM    175 1HB  LYS A  12       6.216  -2.940   1.896  1.00  0.00           H  
+ATOM    176 2HB  LYS A  12       5.304  -3.904   3.036  1.00  0.00           H  
+ATOM    177 1HG  LYS A  12       7.284  -5.300   3.452  1.00  0.00           H  
+ATOM    178 2HG  LYS A  12       8.168  -4.460   2.152  1.00  0.00           H  
+ATOM    179 1HD  LYS A  12       8.028  -2.324   3.352  1.00  0.00           H  
+ATOM    180 2HD  LYS A  12       7.000  -3.048   4.596  1.00  0.00           H  
+ATOM    181 1HE  LYS A  12       9.260  -2.800   5.432  1.00  0.00           H  
+ATOM    182 2HE  LYS A  12       8.844  -4.516   5.300  1.00  0.00           H  
+ATOM    183 1HZ  LYS A  12      10.084  -4.600   3.264  1.00  0.00           H  
+ATOM    184 2HZ  LYS A  12      10.444  -2.996   3.360  1.00  0.00           H  
+ATOM    185 3HZ  LYS A  12      11.044  -4.040   4.484  1.00  0.00           H  
+ATOM    186  N   CYS A  13       3.348  -5.304   1.784  1.00  0.00           N  
+ATOM    187  CA  CYS A  13       2.176  -6.060   2.172  1.00  0.00           C  
+ATOM    188  C   CYS A  13       1.888  -7.116   1.116  1.00  0.00           C  
+ATOM    189  O   CYS A  13       1.744  -8.284   1.468  1.00  0.00           O  
+ATOM    190  CB  CYS A  13       0.988  -5.120   2.408  1.00  0.00           C  
+ATOM    191  SG  CYS A  13      -0.512  -5.964   2.968  1.00  0.00           S  
+ATOM    192  H   CYS A  13       3.240  -4.300   1.652  1.00  0.00           H  
+ATOM    193  HA  CYS A  13       2.392  -6.564   3.112  1.00  0.00           H  
+ATOM    194 1HB  CYS A  13       1.272  -4.400   3.180  1.00  0.00           H  
+ATOM    195 2HB  CYS A  13       0.764  -4.568   1.496  1.00  0.00           H  
+ATOM    196  N   LEU A  14       1.804  -6.736  -0.164  1.00  0.00           N  
+ATOM    197  CA  LEU A  14       1.508  -7.684  -1.228  1.00  0.00           C  
+ATOM    198  C   LEU A  14       2.568  -8.768  -1.280  1.00  0.00           C  
+ATOM    199  O   LEU A  14       2.216  -9.940  -1.320  1.00  0.00           O  
+ATOM    200  CB  LEU A  14       1.356  -7.016  -2.608  1.00  0.00           C  
+ATOM    201  CG  LEU A  14      -0.132  -6.892  -2.988  1.00  0.00           C  
+ATOM    202  CD1 LEU A  14      -0.720  -5.640  -2.328  1.00  0.00           C  
+ATOM    203  CD2 LEU A  14      -0.348  -6.736  -4.500  1.00  0.00           C  
+ATOM    204  H   LEU A  14       1.940  -5.748  -0.392  1.00  0.00           H  
+ATOM    205  HA  LEU A  14       0.572  -8.184  -0.960  1.00  0.00           H  
+ATOM    206 1HB  LEU A  14       1.852  -6.044  -2.636  1.00  0.00           H  
+ATOM    207 2HB  LEU A  14       1.840  -7.648  -3.344  1.00  0.00           H  
+ATOM    208  HG  LEU A  14      -0.636  -7.808  -2.644  1.00  0.00           H  
+ATOM    209 1HD1 LEU A  14      -0.504  -5.652  -1.264  1.00  0.00           H  
+ATOM    210 2HD1 LEU A  14      -0.252  -4.748  -2.748  1.00  0.00           H  
+ATOM    211 3HD1 LEU A  14      -1.788  -5.584  -2.496  1.00  0.00           H  
+ATOM    212 1HD2 LEU A  14       0.236  -5.896  -4.880  1.00  0.00           H  
+ATOM    213 2HD2 LEU A  14      -0.064  -7.636  -5.028  1.00  0.00           H  
+ATOM    214 3HD2 LEU A  14      -1.400  -6.560  -4.708  1.00  0.00           H  
+ATOM    215  N   GLN A  15       3.844  -8.396  -1.236  1.00  0.00           N  
+ATOM    216  CA  GLN A  15       4.976  -9.316  -1.200  1.00  0.00           C  
+ATOM    217  C   GLN A  15       4.804 -10.344  -0.080  1.00  0.00           C  
+ATOM    218  O   GLN A  15       4.968 -11.536  -0.328  1.00  0.00           O  
+ATOM    219  CB  GLN A  15       6.284  -8.524  -1.020  1.00  0.00           C  
+ATOM    220  CG  GLN A  15       7.000  -8.232  -2.348  1.00  0.00           C  
+ATOM    221  CD  GLN A  15       8.108  -9.240  -2.676  1.00  0.00           C  
+ATOM    222  OE1 GLN A  15       9.164  -8.868  -3.172  1.00  0.00           O  
+ATOM    223  NE2 GLN A  15       7.924 -10.528  -2.396  1.00  0.00           N  
+ATOM    224  H   GLN A  15       4.016  -7.396  -1.188  1.00  0.00           H  
+ATOM    225  HA  GLN A  15       4.984  -9.864  -2.148  1.00  0.00           H  
+ATOM    226 1HB  GLN A  15       6.076  -7.584  -0.520  1.00  0.00           H  
+ATOM    227 2HB  GLN A  15       6.964  -9.068  -0.364  1.00  0.00           H  
+ATOM    228 1HG  GLN A  15       6.284  -8.192  -3.168  1.00  0.00           H  
+ATOM    229 2HG  GLN A  15       7.460  -7.244  -2.272  1.00  0.00           H  
+ATOM    230 1HE2 GLN A  15       8.704 -11.136  -2.588  1.00  0.00           H  
+ATOM    231 2HE2 GLN A  15       7.084 -10.872  -1.956  1.00  0.00           H  
+ATOM    232  N   ALA A  16       4.452  -9.880   1.124  1.00  0.00           N  
+ATOM    233  CA  ALA A  16       4.224 -10.736   2.288  1.00  0.00           C  
+ATOM    234  C   ALA A  16       2.944 -11.588   2.184  1.00  0.00           C  
+ATOM    235  O   ALA A  16       2.772 -12.512   2.972  1.00  0.00           O  
+ATOM    236  CB  ALA A  16       4.192  -9.864   3.544  1.00  0.00           C  
+ATOM    237  H   ALA A  16       4.356  -8.868   1.232  1.00  0.00           H  
+ATOM    238  HA  ALA A  16       5.068 -11.424   2.372  1.00  0.00           H  
+ATOM    239 1HB  ALA A  16       5.116  -9.292   3.624  1.00  0.00           H  
+ATOM    240 2HB  ALA A  16       3.348  -9.176   3.500  1.00  0.00           H  
+ATOM    241 3HB  ALA A  16       4.088 -10.496   4.424  1.00  0.00           H  
+ATOM    242  N   ASN A  17       2.056 -11.292   1.232  1.00  0.00           N  
+ATOM    243  CA  ASN A  17       0.748 -11.912   1.028  1.00  0.00           C  
+ATOM    244  C   ASN A  17       0.640 -12.476  -0.400  1.00  0.00           C  
+ATOM    245  O   ASN A  17      -0.464 -12.644  -0.916  1.00  0.00           O  
+ATOM    246  CB  ASN A  17      -0.344 -10.896   1.376  1.00  0.00           C  
+ATOM    247  CG  ASN A  17      -0.380 -10.620   2.880  1.00  0.00           C  
+ATOM    248  OD1 ASN A  17      -0.896 -11.408   3.660  1.00  0.00           O  
+ATOM    249  ND2 ASN A  17       0.172  -9.508   3.328  1.00  0.00           N  
+ATOM    250  H   ASN A  17       2.236 -10.504   0.620  1.00  0.00           H  
+ATOM    251  HA  ASN A  17       0.604 -12.752   1.712  1.00  0.00           H  
+ATOM    252 1HB  ASN A  17      -0.200  -9.972   0.812  1.00  0.00           H  
+ATOM    253 2HB  ASN A  17      -1.300 -11.308   1.088  1.00  0.00           H  
+ATOM    254 1HD2 ASN A  17       0.144  -9.320   4.316  1.00  0.00           H  
+ATOM    255 2HD2 ASN A  17       0.688  -8.916   2.672  1.00  0.00           H  
+ATOM    256  N   SER A  18       1.772 -12.768  -1.056  1.00  0.00           N  
+ATOM    257  CA  SER A  18       1.852 -13.408  -2.372  1.00  0.00           C  
+ATOM    258  C   SER A  18       1.068 -12.652  -3.460  1.00  0.00           C  
+ATOM    259  O   SER A  18       0.488 -13.272  -4.348  1.00  0.00           O  
+ATOM    260  CB  SER A  18       1.436 -14.880  -2.252  1.00  0.00           C  
+ATOM    261  OG  SER A  18       2.204 -15.536  -1.264  1.00  0.00           O  
+ATOM    262  H   SER A  18       2.648 -12.536  -0.612  1.00  0.00           H  
+ATOM    263  HA  SER A  18       2.896 -13.392  -2.672  1.00  0.00           H  
+ATOM    264 1HB  SER A  18       0.376 -14.944  -1.992  1.00  0.00           H  
+ATOM    265 2HB  SER A  18       1.588 -15.380  -3.212  1.00  0.00           H  
+ATOM    266  HG  SER A  18       1.868 -16.428  -1.152  1.00  0.00           H  
+ATOM    267  N   TYR A  19       1.052 -11.316  -3.392  1.00  0.00           N  
+ATOM    268  CA  TYR A  19       0.328 -10.408  -4.276  1.00  0.00           C  
+ATOM    269  C   TYR A  19      -1.200 -10.536  -4.152  1.00  0.00           C  
+ATOM    270  O   TYR A  19      -1.928 -10.016  -5.000  1.00  0.00           O  
+ATOM    271  CB  TYR A  19       0.872 -10.452  -5.720  1.00  0.00           C  
+ATOM    272  CG  TYR A  19       2.356 -10.128  -5.836  1.00  0.00           C  
+ATOM    273  CD1 TYR A  19       2.804  -8.804  -5.648  1.00  0.00           C  
+ATOM    274  CD2 TYR A  19       3.292 -11.140  -6.116  1.00  0.00           C  
+ATOM    275  CE1 TYR A  19       4.172  -8.500  -5.680  1.00  0.00           C  
+ATOM    276  CE2 TYR A  19       4.668 -10.840  -6.184  1.00  0.00           C  
+ATOM    277  CZ  TYR A  19       5.116  -9.516  -5.944  1.00  0.00           C  
+ATOM    278  OH  TYR A  19       6.440  -9.208  -5.976  1.00  0.00           O  
+ATOM    279  H   TYR A  19       1.516 -10.860  -2.604  1.00  0.00           H  
+ATOM    280  HA  TYR A  19       0.560  -9.416  -3.904  1.00  0.00           H  
+ATOM    281 1HB  TYR A  19       0.676 -11.436  -6.156  1.00  0.00           H  
+ATOM    282 2HB  TYR A  19       0.324  -9.728  -6.324  1.00  0.00           H  
+ATOM    283  HD1 TYR A  19       2.100  -8.008  -5.484  1.00  0.00           H  
+ATOM    284  HD2 TYR A  19       2.956 -12.156  -6.284  1.00  0.00           H  
+ATOM    285  HE1 TYR A  19       4.508  -7.484  -5.508  1.00  0.00           H  
+ATOM    286  HE2 TYR A  19       5.368 -11.628  -6.412  1.00  0.00           H  
+ATOM    287  HH  TYR A  19       7.012  -9.944  -6.204  1.00  0.00           H  
+ATOM    288  N   LEU A  20      -1.704 -11.152  -3.072  1.00  0.00           N  
+ATOM    289  CA  LEU A  20      -3.132 -11.176  -2.772  1.00  0.00           C  
+ATOM    290  C   LEU A  20      -3.532  -9.820  -2.220  1.00  0.00           C  
+ATOM    291  O   LEU A  20      -3.556  -9.568  -1.016  1.00  0.00           O  
+ATOM    292  CB  LEU A  20      -3.544 -12.272  -1.792  1.00  0.00           C  
+ATOM    293  CG  LEU A  20      -3.484 -13.692  -2.380  1.00  0.00           C  
+ATOM    294  CD1 LEU A  20      -3.624 -14.716  -1.244  1.00  0.00           C  
+ATOM    295  CD2 LEU A  20      -4.600 -13.932  -3.408  1.00  0.00           C  
+ATOM    296  H   LEU A  20      -1.064 -11.472  -2.356  1.00  0.00           H  
+ATOM    297  HA  LEU A  20      -3.676 -11.340  -3.700  1.00  0.00           H  
+ATOM    298 1HB  LEU A  20      -2.920 -12.196  -0.904  1.00  0.00           H  
+ATOM    299 2HB  LEU A  20      -4.572 -12.056  -1.500  1.00  0.00           H  
+ATOM    300  HG  LEU A  20      -2.520 -13.832  -2.868  1.00  0.00           H  
+ATOM    301 1HD1 LEU A  20      -2.800 -14.600  -0.540  1.00  0.00           H  
+ATOM    302 2HD1 LEU A  20      -4.568 -14.568  -0.720  1.00  0.00           H  
+ATOM    303 3HD1 LEU A  20      -3.592 -15.728  -1.652  1.00  0.00           H  
+ATOM    304 1HD2 LEU A  20      -5.576 -13.728  -2.964  1.00  0.00           H  
+ATOM    305 2HD2 LEU A  20      -4.460 -13.292  -4.276  1.00  0.00           H  
+ATOM    306 3HD2 LEU A  20      -4.572 -14.968  -3.748  1.00  0.00           H  
+ATOM    307  N   GLU A  21      -3.876  -8.964  -3.168  1.00  0.00           N  
+ATOM    308  CA  GLU A  21      -4.308  -7.596  -2.984  1.00  0.00           C  
+ATOM    309  C   GLU A  21      -5.356  -7.468  -1.876  1.00  0.00           C  
+ATOM    310  O   GLU A  21      -5.304  -6.524  -1.092  1.00  0.00           O  
+ATOM    311  CB  GLU A  21      -4.844  -7.076  -4.324  1.00  0.00           C  
+ATOM    312  CG  GLU A  21      -4.616  -5.576  -4.408  1.00  0.00           C  
+ATOM    313  CD  GLU A  21      -5.504  -4.924  -5.460  1.00  0.00           C  
+ATOM    314  OE1 GLU A  21      -6.536  -4.348  -5.040  1.00  0.00           O  
+ATOM    315  OE2 GLU A  21      -5.152  -5.012  -6.656  1.00  0.00           O  
+ATOM    316  H   GLU A  21      -3.620  -9.276  -4.096  1.00  0.00           H  
+ATOM    317  HA  GLU A  21      -3.432  -7.020  -2.692  1.00  0.00           H  
+ATOM    318 1HB  GLU A  21      -4.320  -7.548  -5.156  1.00  0.00           H  
+ATOM    319 2HB  GLU A  21      -5.908  -7.304  -4.408  1.00  0.00           H  
+ATOM    320 1HG  GLU A  21      -4.828  -5.132  -3.436  1.00  0.00           H  
+ATOM    321 2HG  GLU A  21      -3.564  -5.416  -4.640  1.00  0.00           H  
+ATOM    322  N   SER A  22      -6.268  -8.440  -1.764  1.00  0.00           N  
+ATOM    323  CA  SER A  22      -7.320  -8.504  -0.760  1.00  0.00           C  
+ATOM    324  C   SER A  22      -6.796  -8.404   0.676  1.00  0.00           C  
+ATOM    325  O   SER A  22      -7.504  -7.872   1.532  1.00  0.00           O  
+ATOM    326  CB  SER A  22      -8.092  -9.820  -0.948  1.00  0.00           C  
+ATOM    327  OG  SER A  22      -8.300 -10.088  -2.324  1.00  0.00           O  
+ATOM    328  H   SER A  22      -6.304  -9.180  -2.456  1.00  0.00           H  
+ATOM    329  HA  SER A  22      -8.004  -7.676  -0.940  1.00  0.00           H  
+ATOM    330 1HB  SER A  22      -7.520 -10.640  -0.512  1.00  0.00           H  
+ATOM    331 2HB  SER A  22      -9.056  -9.748  -0.440  1.00  0.00           H  
+ATOM    332  HG  SER A  22      -8.876 -10.856  -2.408  1.00  0.00           H  
+ATOM    333  N   LYS A  23      -5.560  -8.844   0.952  1.00  0.00           N  
+ATOM    334  CA  LYS A  23      -4.976  -8.772   2.300  1.00  0.00           C  
+ATOM    335  C   LYS A  23      -4.380  -7.388   2.584  1.00  0.00           C  
+ATOM    336  O   LYS A  23      -4.052  -7.072   3.724  1.00  0.00           O  
+ATOM    337  CB  LYS A  23      -3.888  -9.848   2.468  1.00  0.00           C  
+ATOM    338  CG  LYS A  23      -4.404 -11.272   2.176  1.00  0.00           C  
+ATOM    339  CD  LYS A  23      -3.812 -12.344   3.096  1.00  0.00           C  
+ATOM    340  CE  LYS A  23      -4.688 -13.596   3.092  1.00  0.00           C  
+ATOM    341  NZ  LYS A  23      -4.052 -14.688   3.844  1.00  0.00           N  
+ATOM    342  H   LYS A  23      -4.972  -9.216   0.204  1.00  0.00           H  
+ATOM    343  HA  LYS A  23      -5.760  -8.952   3.036  1.00  0.00           H  
+ATOM    344 1HB  LYS A  23      -3.052  -9.628   1.804  1.00  0.00           H  
+ATOM    345 2HB  LYS A  23      -3.524  -9.792   3.496  1.00  0.00           H  
+ATOM    346 1HG  LYS A  23      -5.488 -11.288   2.288  1.00  0.00           H  
+ATOM    347 2HG  LYS A  23      -4.140 -11.536   1.148  1.00  0.00           H  
+ATOM    348 1HD  LYS A  23      -2.824 -12.608   2.732  1.00  0.00           H  
+ATOM    349 2HD  LYS A  23      -3.740 -11.968   4.116  1.00  0.00           H  
+ATOM    350 1HE  LYS A  23      -5.652 -13.352   3.548  1.00  0.00           H  
+ATOM    351 2HE  LYS A  23      -4.856 -13.912   2.060  1.00  0.00           H  
+ATOM    352 1HZ  LYS A  23      -3.180 -14.940   3.400  1.00  0.00           H  
+ATOM    353 2HZ  LYS A  23      -3.864 -14.384   4.788  1.00  0.00           H  
+ATOM    354 3HZ  LYS A  23      -4.664 -15.492   3.864  1.00  0.00           H  
+ATOM    355  N   CYS A  24      -4.264  -6.556   1.548  1.00  0.00           N  
+ATOM    356  CA  CYS A  24      -3.564  -5.276   1.528  1.00  0.00           C  
+ATOM    357  C   CYS A  24      -4.492  -4.148   1.072  1.00  0.00           C  
+ATOM    358  O   CYS A  24      -4.092  -2.988   1.044  1.00  0.00           O  
+ATOM    359  CB  CYS A  24      -2.344  -5.456   0.632  1.00  0.00           C  
+ATOM    360  SG  CYS A  24      -1.260  -6.764   1.256  1.00  0.00           S  
+ATOM    361  H   CYS A  24      -4.576  -6.888   0.640  1.00  0.00           H  
+ATOM    362  HA  CYS A  24      -3.204  -5.016   2.528  1.00  0.00           H  
+ATOM    363 1HB  CYS A  24      -2.664  -5.740  -0.376  1.00  0.00           H  
+ATOM    364 2HB  CYS A  24      -1.792  -4.520   0.580  1.00  0.00           H  
+ATOM    365  N   GLN A  25      -5.760  -4.464   0.788  1.00  0.00           N  
+ATOM    366  CA  GLN A  25      -6.788  -3.504   0.456  1.00  0.00           C  
+ATOM    367  C   GLN A  25      -6.972  -2.468   1.556  1.00  0.00           C  
+ATOM    368  O   GLN A  25      -7.136  -1.300   1.228  1.00  0.00           O  
+ATOM    369  CB  GLN A  25      -8.088  -4.240   0.084  1.00  0.00           C  
+ATOM    370  CG  GLN A  25      -8.228  -4.312  -1.448  1.00  0.00           C  
+ATOM    371  CD  GLN A  25      -8.488  -2.936  -2.076  1.00  0.00           C  
+ATOM    372  OE1 GLN A  25      -9.036  -2.040  -1.444  1.00  0.00           O  
+ATOM    373  NE2 GLN A  25      -8.076  -2.728  -3.320  1.00  0.00           N  
+ATOM    374  H   GLN A  25      -5.996  -5.448   0.720  1.00  0.00           H  
+ATOM    375  HA  GLN A  25      -6.444  -2.952  -0.412  1.00  0.00           H  
+ATOM    376 1HB  GLN A  25      -8.084  -5.248   0.496  1.00  0.00           H  
+ATOM    377 2HB  GLN A  25      -8.952  -3.716   0.500  1.00  0.00           H  
+ATOM    378 1HG  GLN A  25      -7.312  -4.736  -1.868  1.00  0.00           H  
+ATOM    379 2HG  GLN A  25      -9.064  -4.972  -1.696  1.00  0.00           H  
+ATOM    380 1HE2 GLN A  25      -8.264  -1.824  -3.720  1.00  0.00           H  
+ATOM    381 2HE2 GLN A  25      -7.592  -3.440  -3.872  1.00  0.00           H  
+ATOM    382  N   ALA A  26      -6.828  -2.832   2.836  1.00  0.00           N  
+ATOM    383  CA  ALA A  26      -6.820  -1.872   3.944  1.00  0.00           C  
+ATOM    384  C   ALA A  26      -5.688  -0.840   3.820  1.00  0.00           C  
+ATOM    385  O   ALA A  26      -5.844   0.304   4.248  1.00  0.00           O  
+ATOM    386  CB  ALA A  26      -6.700  -2.636   5.264  1.00  0.00           C  
+ATOM    387  H   ALA A  26      -6.680  -3.812   3.044  1.00  0.00           H  
+ATOM    388  HA  ALA A  26      -7.768  -1.336   3.940  1.00  0.00           H  
+ATOM    389 1HB  ALA A  26      -7.532  -3.332   5.368  1.00  0.00           H  
+ATOM    390 2HB  ALA A  26      -5.760  -3.184   5.300  1.00  0.00           H  
+ATOM    391 3HB  ALA A  26      -6.728  -1.928   6.092  1.00  0.00           H  
+ATOM    392  N   VAL A  27      -4.564  -1.208   3.196  1.00  0.00           N  
+ATOM    393  CA  VAL A  27      -3.412  -0.336   2.996  1.00  0.00           C  
+ATOM    394  C   VAL A  27      -3.676   0.532   1.756  1.00  0.00           C  
+ATOM    395  O   VAL A  27      -3.348   1.720   1.756  1.00  0.00           O  
+ATOM    396  CB  VAL A  27      -2.120  -1.184   2.840  1.00  0.00           C  
+ATOM    397  CG1 VAL A  27      -0.884  -0.344   3.172  1.00  0.00           C  
+ATOM    398  CG2 VAL A  27      -2.032  -2.432   3.736  1.00  0.00           C  
+ATOM    399  H   VAL A  27      -4.512  -2.128   2.768  1.00  0.00           H  
+ATOM    400  HA  VAL A  27      -3.312   0.308   3.872  1.00  0.00           H  
+ATOM    401  HB  VAL A  27      -2.044  -1.520   1.808  1.00  0.00           H  
+ATOM    402 1HG1 VAL A  27      -0.892   0.580   2.604  1.00  0.00           H  
+ATOM    403 2HG1 VAL A  27      -0.872  -0.112   4.236  1.00  0.00           H  
+ATOM    404 3HG1 VAL A  27       0.004  -0.924   2.920  1.00  0.00           H  
+ATOM    405 1HG2 VAL A  27      -2.068  -2.148   4.788  1.00  0.00           H  
+ATOM    406 2HG2 VAL A  27      -2.848  -3.116   3.528  1.00  0.00           H  
+ATOM    407 3HG2 VAL A  27      -1.092  -2.948   3.524  1.00  0.00           H  
+ATOM    408  N   ILE A  28      -4.336  -0.016   0.732  1.00  0.00           N  
+ATOM    409  CA  ILE A  28      -4.800   0.704  -0.456  1.00  0.00           C  
+ATOM    410  C   ILE A  28      -5.888   1.716  -0.080  1.00  0.00           C  
+ATOM    411  O   ILE A  28      -5.880   2.812  -0.636  1.00  0.00           O  
+ATOM    412  CB  ILE A  28      -5.248  -0.300  -1.544  1.00  0.00           C  
+ATOM    413  CG1 ILE A  28      -4.056  -1.180  -1.984  1.00  0.00           C  
+ATOM    414  CG2 ILE A  28      -5.848   0.416  -2.768  1.00  0.00           C  
+ATOM    415  CD1 ILE A  28      -4.480  -2.460  -2.700  1.00  0.00           C  
+ATOM    416  H   ILE A  28      -4.544  -1.008   0.796  1.00  0.00           H  
+ATOM    417  HA  ILE A  28      -3.980   1.300  -0.848  1.00  0.00           H  
+ATOM    418  HB  ILE A  28      -6.024  -0.936  -1.120  1.00  0.00           H  
+ATOM    419 1HG1 ILE A  28      -3.392  -0.608  -2.636  1.00  0.00           H  
+ATOM    420 2HG1 ILE A  28      -3.480  -1.504  -1.120  1.00  0.00           H  
+ATOM    421 1HG2 ILE A  28      -6.752   0.948  -2.476  1.00  0.00           H  
+ATOM    422 2HG2 ILE A  28      -5.132   1.124  -3.180  1.00  0.00           H  
+ATOM    423 3HG2 ILE A  28      -6.128  -0.304  -3.536  1.00  0.00           H  
+ATOM    424 1HD1 ILE A  28      -5.120  -3.044  -2.044  1.00  0.00           H  
+ATOM    425 2HD1 ILE A  28      -5.016  -2.232  -3.620  1.00  0.00           H  
+ATOM    426 3HD1 ILE A  28      -3.592  -3.044  -2.944  1.00  0.00           H  
+ATOM    427  N   GLN A  29      -6.776   1.412   0.872  1.00  0.00           N  
+ATOM    428  CA  GLN A  29      -7.688   2.408   1.432  1.00  0.00           C  
+ATOM    429  C   GLN A  29      -6.884   3.576   2.008  1.00  0.00           C  
+ATOM    430  O   GLN A  29      -7.212   4.736   1.752  1.00  0.00           O  
+ATOM    431  CB  GLN A  29      -8.596   1.816   2.528  1.00  0.00           C  
+ATOM    432  CG  GLN A  29      -9.584   0.708   2.124  1.00  0.00           C  
+ATOM    433  CD  GLN A  29     -10.328   0.996   0.824  1.00  0.00           C  
+ATOM    434  OE1 GLN A  29     -11.044   1.984   0.720  1.00  0.00           O  
+ATOM    435  NE2 GLN A  29     -10.200   0.156  -0.196  1.00  0.00           N  
+ATOM    436  H   GLN A  29      -6.820   0.448   1.196  1.00  0.00           H  
+ATOM    437  HA  GLN A  29      -8.316   2.796   0.624  1.00  0.00           H  
+ATOM    438 1HB  GLN A  29      -7.984   1.452   3.352  1.00  0.00           H  
+ATOM    439 2HB  GLN A  29      -9.184   2.644   2.916  1.00  0.00           H  
+ATOM    440 1HG  GLN A  29      -9.072  -0.240   2.064  1.00  0.00           H  
+ATOM    441 2HG  GLN A  29     -10.320   0.612   2.924  1.00  0.00           H  
+ATOM    442 1HE2 GLN A  29     -10.756   0.360  -1.008  1.00  0.00           H  
+ATOM    443 2HE2 GLN A  29      -9.604  -0.672  -0.224  1.00  0.00           H  
+ATOM    444  N   GLU A  30      -5.812   3.280   2.756  1.00  0.00           N  
+ATOM    445  CA  GLU A  30      -4.920   4.288   3.324  1.00  0.00           C  
+ATOM    446  C   GLU A  30      -4.296   5.132   2.208  1.00  0.00           C  
+ATOM    447  O   GLU A  30      -4.360   6.356   2.272  1.00  0.00           O  
+ATOM    448  CB  GLU A  30      -3.864   3.616   4.232  1.00  0.00           C  
+ATOM    449  CG  GLU A  30      -3.656   4.324   5.580  1.00  0.00           C  
+ATOM    450  CD  GLU A  30      -2.808   5.604   5.560  1.00  0.00           C  
+ATOM    451  OE1 GLU A  30      -2.648   6.180   6.660  1.00  0.00           O  
+ATOM    452  OE2 GLU A  30      -2.308   5.996   4.484  1.00  0.00           O  
+ATOM    453  H   GLU A  30      -5.596   2.304   2.920  1.00  0.00           H  
+ATOM    454  HA  GLU A  30      -5.536   4.948   3.932  1.00  0.00           H  
+ATOM    455 1HB  GLU A  30      -4.204   2.604   4.468  1.00  0.00           H  
+ATOM    456 2HB  GLU A  30      -2.912   3.520   3.712  1.00  0.00           H  
+ATOM    457 1HG  GLU A  30      -4.628   4.548   6.016  1.00  0.00           H  
+ATOM    458 2HG  GLU A  30      -3.160   3.616   6.248  1.00  0.00           H  
+ATOM    459  N   LEU A  31      -3.756   4.500   1.156  1.00  0.00           N  
+ATOM    460  CA  LEU A  31      -3.228   5.192  -0.024  1.00  0.00           C  
+ATOM    461  C   LEU A  31      -4.296   6.052  -0.700  1.00  0.00           C  
+ATOM    462  O   LEU A  31      -4.008   7.192  -1.056  1.00  0.00           O  
+ATOM    463  CB  LEU A  31      -2.660   4.168  -1.020  1.00  0.00           C  
+ATOM    464  CG  LEU A  31      -2.172   4.736  -2.376  1.00  0.00           C  
+ATOM    465  CD1 LEU A  31      -0.820   5.424  -2.216  1.00  0.00           C  
+ATOM    466  CD2 LEU A  31      -2.056   3.632  -3.432  1.00  0.00           C  
+ATOM    467  H   LEU A  31      -3.720   3.480   1.192  1.00  0.00           H  
+ATOM    468  HA  LEU A  31      -2.436   5.868   0.324  1.00  0.00           H  
+ATOM    469 1HB  LEU A  31      -1.828   3.656  -0.540  1.00  0.00           H  
+ATOM    470 2HB  LEU A  31      -3.436   3.436  -1.228  1.00  0.00           H  
+ATOM    471  HG  LEU A  31      -2.888   5.460  -2.756  1.00  0.00           H  
+ATOM    472 1HD1 LEU A  31      -0.920   6.212  -1.476  1.00  0.00           H  
+ATOM    473 2HD1 LEU A  31      -0.060   4.712  -1.896  1.00  0.00           H  
+ATOM    474 3HD1 LEU A  31      -0.516   5.872  -3.164  1.00  0.00           H  
+ATOM    475 1HD2 LEU A  31      -1.300   2.904  -3.148  1.00  0.00           H  
+ATOM    476 2HD2 LEU A  31      -3.016   3.132  -3.556  1.00  0.00           H  
+ATOM    477 3HD2 LEU A  31      -1.776   4.076  -4.392  1.00  0.00           H  
+ATOM    478  N   LYS A  32      -5.520   5.544  -0.896  1.00  0.00           N  
+ATOM    479  CA  LYS A  32      -6.600   6.356  -1.468  1.00  0.00           C  
+ATOM    480  C   LYS A  32      -6.880   7.576  -0.596  1.00  0.00           C  
+ATOM    481  O   LYS A  32      -6.972   8.688  -1.116  1.00  0.00           O  
+ATOM    482  CB  LYS A  32      -7.876   5.528  -1.668  1.00  0.00           C  
+ATOM    483  CG  LYS A  32      -7.832   4.752  -2.988  1.00  0.00           C  
+ATOM    484  CD  LYS A  32      -9.172   4.056  -3.276  1.00  0.00           C  
+ATOM    485  CE  LYS A  32      -8.936   2.620  -3.744  1.00  0.00           C  
+ATOM    486  NZ  LYS A  32     -10.164   2.020  -4.288  1.00  0.00           N  
+ATOM    487  H   LYS A  32      -5.684   4.568  -0.648  1.00  0.00           H  
+ATOM    488  HA  LYS A  32      -6.268   6.736  -2.436  1.00  0.00           H  
+ATOM    489 1HB  LYS A  32      -8.016   4.840  -0.836  1.00  0.00           H  
+ATOM    490 2HB  LYS A  32      -8.732   6.208  -1.700  1.00  0.00           H  
+ATOM    491 1HG  LYS A  32      -7.624   5.444  -3.808  1.00  0.00           H  
+ATOM    492 2HG  LYS A  32      -7.020   4.020  -2.944  1.00  0.00           H  
+ATOM    493 1HD  LYS A  32      -9.792   4.032  -2.380  1.00  0.00           H  
+ATOM    494 2HD  LYS A  32      -9.700   4.616  -4.052  1.00  0.00           H  
+ATOM    495 1HE  LYS A  32      -8.164   2.616  -4.516  1.00  0.00           H  
+ATOM    496 2HE  LYS A  32      -8.588   2.032  -2.896  1.00  0.00           H  
+ATOM    497 1HZ  LYS A  32     -10.900   2.056  -3.592  1.00  0.00           H  
+ATOM    498 2HZ  LYS A  32     -10.460   2.532  -5.108  1.00  0.00           H  
+ATOM    499 3HZ  LYS A  32      -9.988   1.056  -4.544  1.00  0.00           H  
+ATOM    500  N   LYS A  33      -7.000   7.388   0.720  1.00  0.00           N  
+ATOM    501  CA  LYS A  33      -7.268   8.492   1.636  1.00  0.00           C  
+ATOM    502  C   LYS A  33      -6.104   9.488   1.628  1.00  0.00           C  
+ATOM    503  O   LYS A  33      -6.312  10.696   1.580  1.00  0.00           O  
+ATOM    504  CB  LYS A  33      -7.568   7.936   3.036  1.00  0.00           C  
+ATOM    505  CG  LYS A  33      -8.536   8.860   3.792  1.00  0.00           C  
+ATOM    506  CD  LYS A  33      -9.024   8.244   5.108  1.00  0.00           C  
+ATOM    507  CE  LYS A  33      -7.916   8.044   6.152  1.00  0.00           C  
+ATOM    508  NZ  LYS A  33      -7.272   9.312   6.528  1.00  0.00           N  
+ATOM    509  H   LYS A  33      -6.896   6.440   1.088  1.00  0.00           H  
+ATOM    510  HA  LYS A  33      -8.152   9.012   1.264  1.00  0.00           H  
+ATOM    511 1HB  LYS A  33      -8.048   6.960   2.944  1.00  0.00           H  
+ATOM    512 2HB  LYS A  33      -6.644   7.808   3.600  1.00  0.00           H  
+ATOM    513 1HG  LYS A  33      -8.060   9.824   3.980  1.00  0.00           H  
+ATOM    514 2HG  LYS A  33      -9.412   9.032   3.168  1.00  0.00           H  
+ATOM    515 1HD  LYS A  33      -9.792   8.888   5.536  1.00  0.00           H  
+ATOM    516 2HD  LYS A  33      -9.484   7.276   4.904  1.00  0.00           H  
+ATOM    517 1HE  LYS A  33      -8.360   7.592   7.040  1.00  0.00           H  
+ATOM    518 2HE  LYS A  33      -7.164   7.356   5.752  1.00  0.00           H  
+ATOM    519 1HZ  LYS A  33      -6.784   9.712   5.736  1.00  0.00           H  
+ATOM    520 2HZ  LYS A  33      -7.972   9.972   6.844  1.00  0.00           H  
+ATOM    521 3HZ  LYS A  33      -6.608   9.156   7.272  1.00  0.00           H  
+ATOM    522  N   CYS A  34      -4.872   8.972   1.580  1.00  0.00           N  
+ATOM    523  CA  CYS A  34      -3.648   9.736   1.432  1.00  0.00           C  
+ATOM    524  C   CYS A  34      -3.684  10.588   0.160  1.00  0.00           C  
+ATOM    525  O   CYS A  34      -3.404  11.784   0.208  1.00  0.00           O  
+ATOM    526  CB  CYS A  34      -2.472   8.764   1.372  1.00  0.00           C  
+ATOM    527  SG  CYS A  34      -0.904   9.632   1.276  1.00  0.00           S  
+ATOM    528  H   CYS A  34      -4.780   7.960   1.648  1.00  0.00           H  
+ATOM    529  HA  CYS A  34      -3.532  10.388   2.296  1.00  0.00           H  
+ATOM    530 1HB  CYS A  34      -2.496   8.068   2.204  1.00  0.00           H  
+ATOM    531 2HB  CYS A  34      -2.548   8.152   0.476  1.00  0.00           H  
+ATOM    532  N   ALA A  35      -4.020   9.964  -0.972  1.00  0.00           N  
+ATOM    533  CA  ALA A  35      -4.116  10.628  -2.264  1.00  0.00           C  
+ATOM    534  C   ALA A  35      -5.172  11.732  -2.220  1.00  0.00           C  
+ATOM    535  O   ALA A  35      -4.916  12.840  -2.696  1.00  0.00           O  
+ATOM    536  CB  ALA A  35      -4.416   9.600  -3.360  1.00  0.00           C  
+ATOM    537  H   ALA A  35      -4.168   8.960  -0.924  1.00  0.00           H  
+ATOM    538  HA  ALA A  35      -3.148  11.084  -2.476  1.00  0.00           H  
+ATOM    539 1HB  ALA A  35      -3.636   8.840  -3.380  1.00  0.00           H  
+ATOM    540 2HB  ALA A  35      -5.380   9.124  -3.176  1.00  0.00           H  
+ATOM    541 3HB  ALA A  35      -4.448  10.100  -4.328  1.00  0.00           H  
+ATOM    542  N   ALA A  36      -6.336  11.448  -1.620  1.00  0.00           N  
+ATOM    543  CA  ALA A  36      -7.408  12.424  -1.432  1.00  0.00           C  
+ATOM    544  C   ALA A  36      -6.964  13.612  -0.568  1.00  0.00           C  
+ATOM    545  O   ALA A  36      -7.444  14.724  -0.796  1.00  0.00           O  
+ATOM    546  CB  ALA A  36      -8.632  11.732  -0.824  1.00  0.00           C  
+ATOM    547  H   ALA A  36      -6.488  10.496  -1.292  1.00  0.00           H  
+ATOM    548  HA  ALA A  36      -7.688  12.808  -2.412  1.00  0.00           H  
+ATOM    549 1HB  ALA A  36      -8.948  10.904  -1.456  1.00  0.00           H  
+ATOM    550 2HB  ALA A  36      -8.400  11.356   0.172  1.00  0.00           H  
+ATOM    551 3HB  ALA A  36      -9.448  12.452  -0.744  1.00  0.00           H  
+ATOM    552  N   GLN A  37      -6.056  13.404   0.396  1.00  0.00           N  
+ATOM    553  CA  GLN A  37      -5.424  14.488   1.140  1.00  0.00           C  
+ATOM    554  C   GLN A  37      -4.424  15.236   0.252  1.00  0.00           C  
+ATOM    555  O   GLN A  37      -4.592  16.428   0.008  1.00  0.00           O  
+ATOM    556  CB  GLN A  37      -4.720  13.956   2.396  1.00  0.00           C  
+ATOM    557  CG  GLN A  37      -5.656  13.464   3.512  1.00  0.00           C  
+ATOM    558  CD  GLN A  37      -4.892  12.712   4.604  1.00  0.00           C  
+ATOM    559  OE1 GLN A  37      -5.416  11.800   5.228  1.00  0.00           O  
+ATOM    560  NE2 GLN A  37      -3.640  13.080   4.860  1.00  0.00           N  
+ATOM    561  H   GLN A  37      -5.764  12.452   0.580  1.00  0.00           H  
+ATOM    562  HA  GLN A  37      -6.184  15.200   1.444  1.00  0.00           H  
+ATOM    563 1HB  GLN A  37      -4.064  13.136   2.120  1.00  0.00           H  
+ATOM    564 2HB  GLN A  37      -4.104  14.760   2.800  1.00  0.00           H  
+ATOM    565 1HG  GLN A  37      -6.172  14.316   3.952  1.00  0.00           H  
+ATOM    566 2HG  GLN A  37      -6.404  12.792   3.088  1.00  0.00           H  
+ATOM    567 1HE2 GLN A  37      -3.144  12.588   5.580  1.00  0.00           H  
+ATOM    568 2HE2 GLN A  37      -3.208  13.812   4.316  1.00  0.00           H  
+ATOM    569  N   TYR A  38      -3.352  14.560  -0.188  1.00  0.00           N  
+ATOM    570  CA  TYR A  38      -2.284  15.172  -0.956  1.00  0.00           C  
+ATOM    571  C   TYR A  38      -2.708  15.184  -2.424  1.00  0.00           C  
+ATOM    572  O   TYR A  38      -1.928  15.548  -3.304  1.00  0.00           O  
+ATOM    573  CB  TYR A  38      -0.972  14.392  -0.740  1.00  0.00           C  
+ATOM    574  CG  TYR A  38      -0.316  14.600   0.616  1.00  0.00           C  
+ATOM    575  CD1 TYR A  38       0.920  15.276   0.704  1.00  0.00           C  
+ATOM    576  CD2 TYR A  38      -0.900  14.076   1.788  1.00  0.00           C  
+ATOM    577  CE1 TYR A  38       1.568  15.416   1.944  1.00  0.00           C  
+ATOM    578  CE2 TYR A  38      -0.280  14.244   3.036  1.00  0.00           C  
+ATOM    579  CZ  TYR A  38       0.964  14.908   3.120  1.00  0.00           C  
+ATOM    580  OH  TYR A  38       1.592  15.064   4.320  1.00  0.00           O  
+ATOM    581  H   TYR A  38      -3.252  13.568   0.020  1.00  0.00           H  
+ATOM    582  HA  TYR A  38      -2.140  16.192  -0.608  1.00  0.00           H  
+ATOM    583 1HB  TYR A  38      -1.160  13.328  -0.880  1.00  0.00           H  
+ATOM    584 2HB  TYR A  38      -0.268  14.700  -1.508  1.00  0.00           H  
+ATOM    585  HD1 TYR A  38       1.396  15.660  -0.184  1.00  0.00           H  
+ATOM    586  HD2 TYR A  38      -1.824  13.524   1.728  1.00  0.00           H  
+ATOM    587  HE1 TYR A  38       2.532  15.900   2.004  1.00  0.00           H  
+ATOM    588  HE2 TYR A  38      -0.744  13.840   3.920  1.00  0.00           H  
+ATOM    589  HH  TYR A  38       1.136  14.636   5.044  1.00  0.00           H  
+TER     590      TYR A  38                                                      
+CONECT   32  527                                                                
+CONECT  191  360                                                                
+CONECT  360  191                                                                
+CONECT  527   32                                                                
+MASTER       59    0    0    3    0    0    0    6  589    1    4    3          
+END                                                                             

diff --git a/ctest/1ei0_min.inp b/ctest/1ei0_min.inp
new file mode 100644 (file)
index 0000000..2deb7ff
--- /dev/null
+++ b/ctest/1ei0_min.inp
@@ -0,0 +1,12 @@
+1ei0
+SEED=-1111333 MINIMIZE pdbstart PDBREF PDBOUT OVERLAP NOSEARCHSC CART
+print_min_ini print_min_res print_min_stat MAXMIN=10000 MAXFUN=15000
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+1ei0.pdb
+4 4 14 25 35
+2 4 35 14 25 
+0

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 35350ff..88ded4b 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -170,6 +170,26 @@ elif [ "$1" == "1DKZcut-micro" ]; then
   exit 0
  fi
 
+elif [ "$1" == "1ei0_min" ]; then
+ extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ expectenergy="151.3218"               # - expected total energy
+ cutoffdiff="5.0"                      # energy cutoff variation - more then this rises warning  
+ 
+ refe="134.8382"
+ startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
+ echo "initial energy=${startene} reference=${refe}"
+ if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${startene}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference etot ${refe} greater than 0.01"
+  exit 1
+ fi
+ 
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+   echo 'but not failing this test, it is known problem with dissulfides'
+#   exit 1
+ fi
 
                
 else

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index c231038..e13e535 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -419,6 +419,11 @@ FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
+        DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 
 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} 
@@ -535,6 +540,7 @@ if(NOT UNRES_WITH_MPI)
     add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
+    add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 else(NOT UNRES_WITH_MPI)
@@ -562,6 +568,7 @@ else(NOT UNRES_WITH_MPI)
     add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
     add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
     add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
+    add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 
 endif(NOT UNRES_WITH_MPI)