PyMOL>load ./selSi.pdb,obj ObjectMolReadPDBStr: read MODEL 1 ObjectMolReadPDBStr: read MODEL 2 ObjectMolReadPDBStr: read MODEL 3 ObjectMolReadPDBStr: read MODEL 4 ObjectMolReadPDBStr: read MODEL 5 ObjectMolReadPDBStr: read MODEL 6 ObjectMolReadPDBStr: read MODEL 7 ObjectMolReadPDBStr: read MODEL 8 ObjectMolReadPDBStr: read MODEL 9 ObjectMolReadPDBStr: read MODEL 10 ObjectMolReadPDBStr: read MODEL 11 ObjectMolReadPDBStr: read MODEL 12 ObjectMolReadPDBStr: read MODEL 13 ObjectMolReadPDBStr: read MODEL 14 ObjectMolReadPDBStr: read MODEL 15 ObjectMolReadPDBStr: read MODEL 16 ObjectMolReadPDBStr: read MODEL 17 ObjectMolReadPDBStr: read MODEL 18 ObjectMolReadPDBStr: read MODEL 19 ObjectMolReadPDBStr: read MODEL 20 CmdLoad: "./selSi.pdb" loaded as "obj". PyMOL>hide everything, all PyMOL>dss PyMOL>show cartoon, all PyMOL>set bg_rgb, [1,1,1] Setting: bg_rgb set to [ 1.00000, 1.00000, 1.00000 ]. PyMOL>color red, ss h PyMOL>color cyan,ss s Executive: Colored 27 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1045 atoms. PyMOL>set cartoon_highlight_color,yellow Setting: cartoon_highlight_color set to yellow. PyMOL>orient PyMOL>set ray_trace_mode, 3 Setting: ray_trace_mode set to 3. PyMOL>set antialias, 2 Setting: antialias set to 2. PyMOL>ray 600,600 Ray: render time: 0.83 sec. = 4328.9 frames/hour (0.83 sec. accum.). PyMOL>png molecule.png ScenePNG: wrote 600x600 pixel image to file "molecule.png". PyMOL>set stereo,1 Setting: stereo set to on. PyMOL>set all_states,1 Setting: all_states set to on. PyMOL>stereo walleye Setting: stereo_mode set to 3. PyMOL>select bb,n. c+ca+n Selector: selection "bb" defined with 198 atoms. PyMOL>hide everything,all PyMOL>show lines,bb PyMOL>color blue,bb Executive: Colored 198 atoms. PyMOL>set line_width,0.5 Setting: line_width set to 0.50000. PyMOL>set bg_rgb, [1,1,1] Setting: bg_rgb set to [ 1.00000, 1.00000, 1.00000 ]. PyMOL>zoom complete=1 PyMOL>set ray_trace_mode, 0 Setting: ray_trace_mode set to 0. PyMOL>ray 1200,600 Ray: render time: 2.08 sec. = 1731.0 frames/hour (2.91 sec. accum.). PyMOL>png stereo.png ScenePNG: wrote 1200x600 pixel image to file "stereo.png". PyMOL>run /data/PSVS/PSVS-v1.4-dev/strcalc//average3d.py PyMOL>from average3d import avgStates Traceback (most recent call last): File "/farm/software/pymol-1.1r1-x64/modules/pymol/parser.py", line 455, in parse exec(layer.com2+"\n",self.pymol_names,self.pymol_names) File "", line 1, in ? ImportError: No module named average3d PyMOL>set all_states,1 Setting: all_states set to on. PyMOL>set stereo,0 Setting: stereo set to off. PyMOL>hide everything, all PyMOL>avgStates('obj','name CA',1,0,'yesfit_ALL','yes',1,0,0) -------------------------------------------------------------------------------- Averaging 20 states [1, 20] of object "obj and name CA" (20 total states) to get new single-state object "yesfit_ALL"... -------------------------------------------------------------------------------- -> proceeding WITH FITTING to reference state... intrafit_rmsds = [-1.0, 4.9642210006713867, 2.2093448638916016, 3.1050593852996826, 3.1353201866149902, 3.0811054706573486, 5.9168052673339844, 2.0421993732452393, 6.0174393653869629, 5.1010122299194336, 5.1227736473083496, 4.1660423278808594, 2.9570860862731934, 3.49607253074646, 3.0039918422698975, 5.6578783988952637, 3.7293877601623535, 4.0268850326538086, 5.0283260345458984, 4.4582500457763672] -> atom index_map = [None, 2, 21, 40, 60, 74, 81, 91, 105, 121, 145, 161, 175, 189, 205, 217, 229, 243, 264, 285, 309, 329, 344, 351, 370, 386, 403, 427, 443, 454, 466, 473, 495, 505, 515, 531, 550, 570, 585, 599, 606, 620, 644, 656, 678, 697, 713, 727, 747, 771, 790, 801, 816, 835, 850, 860, 876, 898, 912, 931, 950, 965, 982, 999, 1016, 1033, 1050] "obj and name CA" index = 1 rmsd = 3.497 "obj and name CA" index = 2 rmsd = 2.484 "obj and name CA" index = 3 rmsd = 2.588 "obj and name CA" index = 4 rmsd = 2.443 "obj and name CA" index = 5 rmsd = 2.889 "obj and name CA" index = 6 rmsd = 2.706 "obj and name CA" index = 7 rmsd = 2.358 "obj and name CA" index = 8 rmsd = 1.689 "obj and name CA" index = 9 rmsd = 1.356 "obj and name CA" index = 10 rmsd = 0.807 "obj and name CA" index = 11 rmsd = 1.414 "obj and name CA" index = 12 rmsd = 1.633 "obj and name CA" index = 13 rmsd = 2.001 "obj and name CA" index = 14 rmsd = 2.382 "obj and name CA" index = 15 rmsd = 1.828 "obj and name CA" index = 16 rmsd = 1.809 "obj and name CA" index = 17 rmsd = 1.141 "obj and name CA" index = 18 rmsd = 1.249 "obj and name CA" index = 19 rmsd = 1.490 "obj and name CA" index = 20 rmsd = 1.366 "obj and name CA" index = 21 rmsd = 1.604 "obj and name CA" index = 22 rmsd = 1.575 "obj and name CA" index = 23 rmsd = 1.923 "obj and name CA" index = 24 rmsd = 1.623 "obj and name CA" index = 25 rmsd = 1.831 "obj and name CA" index = 26 rmsd = 1.761 "obj and name CA" index = 27 rmsd = 1.781 "obj and name CA" index = 28 rmsd = 2.040 "obj and name CA" index = 29 rmsd = 2.664 "obj and name CA" index = 30 rmsd = 2.308 "obj and name CA" index = 31 rmsd = 1.668 "obj and name CA" index = 32 rmsd = 1.202 "obj and name CA" index = 33 rmsd = 1.041 "obj and name CA" index = 34 rmsd = 0.925 "obj and name CA" index = 35 rmsd = 1.554 "obj and name CA" index = 36 rmsd = 1.833 "obj and name CA" index = 37 rmsd = 2.745 "obj and name CA" index = 38 rmsd = 3.393 "obj and name CA" index = 39 rmsd = 4.193 "obj and name CA" index = 40 rmsd = 4.370 "obj and name CA" index = 41 rmsd = 3.566 "obj and name CA" index = 42 rmsd = 2.804 "obj and name CA" index = 43 rmsd = 2.253 "obj and name CA" index = 44 rmsd = 1.705 "obj and name CA" index = 45 rmsd = 1.340 "obj and name CA" index = 46 rmsd = 1.190 "obj and name CA" index = 47 rmsd = 1.118 "obj and name CA" index = 48 rmsd = 1.628 "obj and name CA" index = 49 rmsd = 1.772 "obj and name CA" index = 50 rmsd = 2.167 "obj and name CA" index = 51 rmsd = 1.565 "obj and name CA" index = 52 rmsd = 1.349 "obj and name CA" index = 53 rmsd = 1.954 "obj and name CA" index = 54 rmsd = 2.430 "obj and name CA" index = 55 rmsd = 2.749 "obj and name CA" index = 56 rmsd = 3.188 "obj and name CA" index = 57 rmsd = 2.710 "obj and name CA" index = 58 rmsd = 3.305 "obj and name CA" index = 59 rmsd = 4.139 "obj and name CA" index = 60 rmsd = 4.273 "obj and name CA" index = 61 rmsd = 4.262 "obj and name CA" index = 62 rmsd = 5.172 "obj and name CA" index = 63 rmsd = 6.204 "obj and name CA" index = 64 rmsd = 8.085 "obj and name CA" index = 65 rmsd = 9.604 "obj and name CA" index = 66 rmsd = 11.717 PyMOL>cartoon putty, yesfit_ALL and name CA PyMOL>show cartoon, yesfit_ALL and name CA PyMOL>color red, ss h PyMOL>color cyan,ss s Executive: Colored 81 atoms. PyMOL>color gray,ss ""+l Executive: Colored 2123 atoms. PyMOL>set cartoon_highlight_color,yellow Setting: cartoon_highlight_color set to yellow. PyMOL>set bg_rgb, [1,1,1] Setting: bg_rgb set to [ 1.00000, 1.00000, 1.00000 ]. PyMOL>set ray_trace_mode, 3 Setting: ray_trace_mode set to 3. PyMOL>ray 600,600 Ray: render time: 1.28 sec. = 2807.9 frames/hour (4.19 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit