Editing CNS maps for SETOR input.


To read in an X-PLOR electron density map you need to run the conversion program

setor_map

However, SETOR does not like the CNS maps. To fix this one must delete the REMARKS lines at the top of the map and change the 2nd line to reflect the new number of comment lines.

For example, this is how it may look before editing:


      17 !NTITLE
 REMARKS FILENAME="model_map.map"                                                                                                                                                                                                                                       
 REMARKS (2 m|Fo| - 1 D|Fc|)e^(i phi_calc) cross-validated sigmaa map  r= 0.2232 free_r= 0.2741                                                                                                                                                                         
 REMARKS reflections with |Fobs|/sigma_F < 2.0 rejected                                                                                                                                                                                                                 
 REMARKS reflections with |Fobs| > 10000 * rms(Fobs) rejected                                                                                                                                                                                                           
 REMARKS theoretical total number of refl. in resol. range:     17489 ( 100.0 % )                                                                                                                                                                                       
 REMARKS number of unobserved reflections (no entry or |F|=0):   1101 (   6.3 % )                                                                                                                                                                                       
 REMARKS number of reflections rejected:                         1049 (   6.0 % )                                                                                                                                                                                       
 REMARKS total number of reflections used:                      15339 (  87.7 % )                                                                                                                                                                                       
 REMARKS number of reflections in working set:                  13800 (  78.9 % )                                                                                                                                                                                       
 REMARKS number of reflections in test set:                      1539 (   8.8 % )                                                                                                                                                                                       
 REMARKS bulk solvent: density level= 0.318367 e/A^3, B-factor= 25.3137 A^2                                                                                                                                                                                             
 REMARKS B-correction resolution: 6.0 - 2.8                                                                                                                                                                                                                             
 REMARKS initial B-factor correction applied to fobs :                                                                                                                                                                                                                  
 REMARKS      B11= -8.59266 B22= -8.59266 B33= 17.1853                                                                                                                                                                                                                  
 REMARKS      B12= -15.4422 B13= 0 B23= 0                                                                                                                                                                                                                               
 REMARKS B-factor correction applied to coordinate array B:    0.139                                                                                                                                                                                                    
 REMARKS DATE:18-Dec-97  15:50:30       created by user:                                                                                                                                                                                                                
     162      80     162     162     -34      69     192      60     132
 0.14700E+03 0.14700E+03 0.16890E+03 0.90000E+02 0.90000E+02 0.12000E+03
ZYX
       0

And after editing (note changed the 17 [which is the number of comment lines] to 0):

      0 !NTITLE
     162      80     162     162     -34      69     192      60     132
 0.14700E+03 0.14700E+03 0.16890E+03 0.90000E+02 0.90000E+02 0.12000E+03
ZYX
       0
-0.85636E-01 0.14385E+00 0.12131E+01 0.21649E+01 0.24067E+01 0.21617E+01
 0.15915E+01 0.11908E+01 0.16569E+01 0.21765E+01 0.11832E+01-0.65612E+00
-0.11646E+01-0.34919E+00-0.18760E+00-0.10158E+01-0.12825E+01-0.62223E+00
-0.29062E+00-0.71481E+00-0.10167E+01-0.78002E+00-0.48834E+00-0.52516E+00

Thanks to Gretchen Meinke.