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 Executive: Colored 3 atoms. PyMOL>color cyan,ss s Executive: Colored 27 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1042 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: 0.78 sec. = 4606.1 frames/hour (0.78 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: 2.14 sec. = 1682.5 frames/hour (2.92 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, 3.8981950283050537, 3.8920872211456299, 6.9681501388549805, 2.9829285144805908, 2.7612190246582031, 7.0948276519775391, 4.1529760360717773, 3.1539433002471924, 1.9158097505569458, 3.004486083984375, 3.0785825252532959, 7.5398654937744141, 4.3782100677490234, 5.6542854309082031, 2.2200736999511719, 3.9625065326690674, 4.2390985488891602, 6.0004839897155762, 4.6546025276184082] -> 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 = 3.868 "obj and name CA" index = 2 rmsd = 2.625 "obj and name CA" index = 3 rmsd = 2.562 "obj and name CA" index = 4 rmsd = 2.301 "obj and name CA" index = 5 rmsd = 2.880 "obj and name CA" index = 6 rmsd = 2.813 "obj and name CA" index = 7 rmsd = 2.696 "obj and name CA" index = 8 rmsd = 1.986 "obj and name CA" index = 9 rmsd = 1.699 "obj and name CA" index = 10 rmsd = 0.864 "obj and name CA" index = 11 rmsd = 1.514 "obj and name CA" index = 12 rmsd = 1.698 "obj and name CA" index = 13 rmsd = 2.054 "obj and name CA" index = 14 rmsd = 2.548 "obj and name CA" index = 15 rmsd = 1.932 "obj and name CA" index = 16 rmsd = 1.917 "obj and name CA" index = 17 rmsd = 1.366 "obj and name CA" index = 18 rmsd = 1.226 "obj and name CA" index = 19 rmsd = 1.879 "obj and name CA" index = 20 rmsd = 1.896 "obj and name CA" index = 21 rmsd = 2.135 "obj and name CA" index = 22 rmsd = 2.041 "obj and name CA" index = 23 rmsd = 2.228 "obj and name CA" index = 24 rmsd = 1.651 "obj and name CA" index = 25 rmsd = 1.878 "obj and name CA" index = 26 rmsd = 1.740 "obj and name CA" index = 27 rmsd = 1.824 "obj and name CA" index = 28 rmsd = 2.361 "obj and name CA" index = 29 rmsd = 3.351 "obj and name CA" index = 30 rmsd = 2.874 "obj and name CA" index = 31 rmsd = 2.068 "obj and name CA" index = 32 rmsd = 1.322 "obj and name CA" index = 33 rmsd = 1.235 "obj and name CA" index = 34 rmsd = 1.148 "obj and name CA" index = 35 rmsd = 1.984 "obj and name CA" index = 36 rmsd = 2.381 "obj and name CA" index = 37 rmsd = 3.321 "obj and name CA" index = 38 rmsd = 4.132 "obj and name CA" index = 39 rmsd = 5.056 "obj and name CA" index = 40 rmsd = 5.181 "obj and name CA" index = 41 rmsd = 4.274 "obj and name CA" index = 42 rmsd = 3.485 "obj and name CA" index = 43 rmsd = 2.859 "obj and name CA" index = 44 rmsd = 2.211 "obj and name CA" index = 45 rmsd = 1.771 "obj and name CA" index = 46 rmsd = 1.565 "obj and name CA" index = 47 rmsd = 1.399 "obj and name CA" index = 48 rmsd = 2.023 "obj and name CA" index = 49 rmsd = 2.099 "obj and name CA" index = 50 rmsd = 2.584 "obj and name CA" index = 51 rmsd = 1.819 "obj and name CA" index = 52 rmsd = 1.505 "obj and name CA" index = 53 rmsd = 2.275 "obj and name CA" index = 54 rmsd = 2.778 "obj and name CA" index = 55 rmsd = 3.343 "obj and name CA" index = 56 rmsd = 3.759 "obj and name CA" index = 57 rmsd = 3.290 "obj and name CA" index = 58 rmsd = 3.775 "obj and name CA" index = 59 rmsd = 4.716 "obj and name CA" index = 60 rmsd = 5.338 "obj and name CA" index = 61 rmsd = 5.331 "obj and name CA" index = 62 rmsd = 5.912 "obj and name CA" index = 63 rmsd = 7.134 "obj and name CA" index = 64 rmsd = 8.896 "obj and name CA" index = 65 rmsd = 10.395 "obj and name CA" index = 66 rmsd = 12.500 PyMOL>cartoon putty, yesfit_ALL and name CA PyMOL>show cartoon, yesfit_ALL and name CA PyMOL>color red, ss h Executive: Colored 9 atoms. PyMOL>color cyan,ss s Executive: Colored 81 atoms. PyMOL>color gray,ss ""+l Executive: Colored 2114 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: 1.08 sec. = 3321.0 frames/hour (4.01 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit