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 29 atoms. PyMOL>color cyan,ss s Executive: Colored 14 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1154 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: 1.63 sec. = 2214.4 frames/hour (1.63 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 234 atoms. PyMOL>hide everything,all PyMOL>show lines,bb PyMOL>color blue,bb Executive: Colored 234 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: 6.35 sec. = 566.8 frames/hour (7.98 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, 0.97788596153259277, 1.356626033782959, 3.0065097808837891, 2.7810626029968262, 2.3767285346984863, 2.4697630405426025, 2.9641237258911133, 1.174715518951416, 1.1326178312301636, 2.4198908805847168, 2.6372079849243164, 1.5661702156066895, 3.0785987377166748, 1.244731068611145, 2.0911929607391357, 1.350609302520752, 2.0663938522338867, 2.1661472320556641, 3.1692187786102295] -> atom index_map = [None, 2, 21, 31, 50, 64, 83, 104, 121, 145, 157, 169, 180, 197, 216, 227, 239, 256, 266, 282, 297, 307, 326, 336, 353, 363, 387, 397, 404, 414, 434, 454, 465, 481, 501, 520, 532, 544, 556, 566, 576, 595, 610, 621, 631, 652, 659, 678, 702, 718, 732, 748, 767, 791, 803, 817, 834, 841, 865, 880, 899, 911, 935, 949, 969, 981, 991, 1005, 1029, 1048, 1072, 1082, 1106, 1125, 1137, 1147, 1157, 1171, 1188] "obj and name CA" index = 1 rmsd = 1.843 "obj and name CA" index = 2 rmsd = 1.033 "obj and name CA" index = 3 rmsd = 0.676 "obj and name CA" index = 4 rmsd = 0.574 "obj and name CA" index = 5 rmsd = 0.470 "obj and name CA" index = 6 rmsd = 0.391 "obj and name CA" index = 7 rmsd = 0.486 "obj and name CA" index = 8 rmsd = 0.683 "obj and name CA" index = 9 rmsd = 1.239 "obj and name CA" index = 10 rmsd = 1.746 "obj and name CA" index = 11 rmsd = 1.555 "obj and name CA" index = 12 rmsd = 0.849 "obj and name CA" index = 13 rmsd = 0.455 "obj and name CA" index = 14 rmsd = 0.547 "obj and name CA" index = 15 rmsd = 0.501 "obj and name CA" index = 16 rmsd = 0.335 "obj and name CA" index = 17 rmsd = 0.286 "obj and name CA" index = 18 rmsd = 0.326 "obj and name CA" index = 19 rmsd = 0.336 "obj and name CA" index = 20 rmsd = 0.300 "obj and name CA" index = 21 rmsd = 0.348 "obj and name CA" index = 22 rmsd = 0.437 "obj and name CA" index = 23 rmsd = 0.450 "obj and name CA" index = 24 rmsd = 0.479 "obj and name CA" index = 25 rmsd = 0.589 "obj and name CA" index = 26 rmsd = 0.503 "obj and name CA" index = 27 rmsd = 0.627 "obj and name CA" index = 28 rmsd = 0.700 "obj and name CA" index = 29 rmsd = 0.662 "obj and name CA" index = 30 rmsd = 0.712 "obj and name CA" index = 31 rmsd = 0.646 "obj and name CA" index = 32 rmsd = 0.518 "obj and name CA" index = 33 rmsd = 0.498 "obj and name CA" index = 34 rmsd = 0.467 "obj and name CA" index = 35 rmsd = 0.765 "obj and name CA" index = 36 rmsd = 1.249 "obj and name CA" index = 37 rmsd = 0.950 "obj and name CA" index = 38 rmsd = 0.969 "obj and name CA" index = 39 rmsd = 1.164 "obj and name CA" index = 40 rmsd = 0.799 "obj and name CA" index = 41 rmsd = 0.683 "obj and name CA" index = 42 rmsd = 1.104 "obj and name CA" index = 43 rmsd = 1.083 "obj and name CA" index = 44 rmsd = 0.696 "obj and name CA" index = 45 rmsd = 0.863 "obj and name CA" index = 46 rmsd = 0.928 "obj and name CA" index = 47 rmsd = 0.576 "obj and name CA" index = 48 rmsd = 0.349 "obj and name CA" index = 49 rmsd = 0.478 "obj and name CA" index = 50 rmsd = 0.421 "obj and name CA" index = 51 rmsd = 0.422 "obj and name CA" index = 52 rmsd = 0.626 "obj and name CA" index = 53 rmsd = 0.733 "obj and name CA" index = 54 rmsd = 0.979 "obj and name CA" index = 55 rmsd = 1.123 "obj and name CA" index = 56 rmsd = 2.119 "obj and name CA" index = 57 rmsd = 0.923 "obj and name CA" index = 58 rmsd = 0.727 "obj and name CA" index = 59 rmsd = 0.512 "obj and name CA" index = 60 rmsd = 0.540 "obj and name CA" index = 61 rmsd = 0.462 "obj and name CA" index = 62 rmsd = 0.550 "obj and name CA" index = 63 rmsd = 0.443 "obj and name CA" index = 64 rmsd = 0.435 "obj and name CA" index = 65 rmsd = 0.438 "obj and name CA" index = 66 rmsd = 0.550 "obj and name CA" index = 67 rmsd = 0.494 "obj and name CA" index = 68 rmsd = 0.396 "obj and name CA" index = 69 rmsd = 0.536 "obj and name CA" index = 70 rmsd = 0.547 "obj and name CA" index = 71 rmsd = 0.448 "obj and name CA" index = 72 rmsd = 0.505 "obj and name CA" index = 73 rmsd = 0.593 "obj and name CA" index = 74 rmsd = 0.665 "obj and name CA" index = 75 rmsd = 1.079 "obj and name CA" index = 76 rmsd = 2.821 "obj and name CA" index = 77 rmsd = 5.445 "obj and name CA" index = 78 rmsd = 7.808 PyMOL>cartoon putty, yesfit_ALL and name CA PyMOL>show cartoon, yesfit_ALL and name CA PyMOL>color red, ss h Executive: Colored 87 atoms. PyMOL>color cyan,ss s Executive: Colored 42 atoms. PyMOL>color gray,ss ""+l Executive: Colored 2343 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: 1.84 sec. = 1961.1 frames/hour (9.81 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit