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 24 atoms. PyMOL>color cyan,ss s Executive: Colored 20 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1392 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: 1.14 sec. = 3155.1 frames/hour (1.14 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 273 atoms. PyMOL>hide everything,all PyMOL>show lines,bb PyMOL>color blue,bb Executive: Colored 273 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: 3.25 sec. = 1109.0 frames/hour (4.39 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, 5.0216794013977051, 7.7547845840454102, 9.181788444519043, 6.4978199005126953, 6.1280403137207031, 5.309481143951416, 8.4342555999755859, 4.370448112487793, 6.4459662437438965, 7.0048961639404297, 4.7476253509521484, 4.0550384521484375, 7.7422542572021484, 4.7792110443115234, 4.7940006256103516, 5.05010986328125, 5.7657527923583984, 9.053624153137207, 7.8834528923034668] -> atom index_map = [None, 2, 21, 28, 45, 62, 79, 96, 113, 130, 141, 158, 175, 194, 208, 230, 247, 254, 276, 290, 304, 320, 337, 352, 371, 385, 400, 422, 446, 470, 477, 496, 518, 539, 554, 573, 592, 603, 618, 632, 639, 646, 657, 674, 686, 708, 732, 752, 768, 785, 800, 816, 831, 847, 859, 866, 883, 905, 925, 942, 949, 959, 966, 977, 991, 1013, 1035, 1051, 1061, 1083, 1093, 1114, 1124, 1134, 1153, 1163, 1173, 1192, 1207, 1229, 1248, 1268, 1282, 1294, 1308, 1322, 1341, 1351, 1370, 1382, 1392, 1406] "obj and name CA" index = 1 rmsd = 15.216 "obj and name CA" index = 2 rmsd = 12.880 "obj and name CA" index = 3 rmsd = 11.639 "obj and name CA" index = 4 rmsd = 9.971 "obj and name CA" index = 5 rmsd = 8.149 "obj and name CA" index = 6 rmsd = 6.936 "obj and name CA" index = 7 rmsd = 5.508 "obj and name CA" index = 8 rmsd = 4.507 "obj and name CA" index = 9 rmsd = 3.205 "obj and name CA" index = 10 rmsd = 2.665 "obj and name CA" index = 11 rmsd = 2.110 "obj and name CA" index = 12 rmsd = 2.024 "obj and name CA" index = 13 rmsd = 2.098 "obj and name CA" index = 14 rmsd = 3.082 "obj and name CA" index = 15 rmsd = 3.415 "obj and name CA" index = 16 rmsd = 3.015 "obj and name CA" index = 17 rmsd = 2.491 "obj and name CA" index = 18 rmsd = 2.173 "obj and name CA" index = 19 rmsd = 1.643 "obj and name CA" index = 20 rmsd = 1.606 "obj and name CA" index = 21 rmsd = 2.128 "obj and name CA" index = 22 rmsd = 2.007 "obj and name CA" index = 23 rmsd = 1.727 "obj and name CA" index = 24 rmsd = 2.118 "obj and name CA" index = 25 rmsd = 2.461 "obj and name CA" index = 26 rmsd = 2.382 "obj and name CA" index = 27 rmsd = 2.451 "obj and name CA" index = 28 rmsd = 2.617 "obj and name CA" index = 29 rmsd = 2.573 "obj and name CA" index = 30 rmsd = 2.094 "obj and name CA" index = 31 rmsd = 2.044 "obj and name CA" index = 32 rmsd = 1.595 "obj and name CA" index = 33 rmsd = 1.651 "obj and name CA" index = 34 rmsd = 1.764 "obj and name CA" index = 35 rmsd = 2.034 "obj and name CA" index = 36 rmsd = 2.498 "obj and name CA" index = 37 rmsd = 2.901 "obj and name CA" index = 38 rmsd = 3.744 "obj and name CA" index = 39 rmsd = 4.763 "obj and name CA" index = 40 rmsd = 5.558 "obj and name CA" index = 41 rmsd = 5.515 "obj and name CA" index = 42 rmsd = 5.166 "obj and name CA" index = 43 rmsd = 4.610 "obj and name CA" index = 44 rmsd = 3.761 "obj and name CA" index = 45 rmsd = 3.222 "obj and name CA" index = 46 rmsd = 2.567 "obj and name CA" index = 47 rmsd = 2.116 "obj and name CA" index = 48 rmsd = 1.583 "obj and name CA" index = 49 rmsd = 1.485 "obj and name CA" index = 50 rmsd = 1.463 "obj and name CA" index = 51 rmsd = 1.946 "obj and name CA" index = 52 rmsd = 2.090 "obj and name CA" index = 53 rmsd = 2.871 "obj and name CA" index = 54 rmsd = 3.034 "obj and name CA" index = 55 rmsd = 2.669 "obj and name CA" index = 56 rmsd = 2.243 "obj and name CA" index = 57 rmsd = 1.925 "obj and name CA" index = 58 rmsd = 1.846 "obj and name CA" index = 59 rmsd = 1.859 "obj and name CA" index = 60 rmsd = 2.225 "obj and name CA" index = 61 rmsd = 2.625 "obj and name CA" index = 62 rmsd = 3.284 "obj and name CA" index = 63 rmsd = 3.010 "obj and name CA" index = 64 rmsd = 2.433 "obj and name CA" index = 65 rmsd = 2.453 "obj and name CA" index = 66 rmsd = 2.309 "obj and name CA" index = 67 rmsd = 1.865 "obj and name CA" index = 68 rmsd = 1.524 "obj and name CA" index = 69 rmsd = 1.605 "obj and name CA" index = 70 rmsd = 1.672 "obj and name CA" index = 71 rmsd = 1.362 "obj and name CA" index = 72 rmsd = 1.219 "obj and name CA" index = 73 rmsd = 1.532 "obj and name CA" index = 74 rmsd = 1.791 "obj and name CA" index = 75 rmsd = 1.759 "obj and name CA" index = 76 rmsd = 1.778 "obj and name CA" index = 77 rmsd = 2.179 "obj and name CA" index = 78 rmsd = 2.514 "obj and name CA" index = 79 rmsd = 2.505 "obj and name CA" index = 80 rmsd = 2.470 "obj and name CA" index = 81 rmsd = 2.767 "obj and name CA" index = 82 rmsd = 3.139 "obj and name CA" index = 83 rmsd = 3.530 "obj and name CA" index = 84 rmsd = 3.616 "obj and name CA" index = 85 rmsd = 4.153 "obj and name CA" index = 86 rmsd = 5.448 "obj and name CA" index = 87 rmsd = 7.215 "obj and name CA" index = 88 rmsd = 8.232 "obj and name CA" index = 89 rmsd = 9.033 "obj and name CA" index = 90 rmsd = 10.727 "obj and name CA" index = 91 rmsd = 12.615 PyMOL>cartoon putty, yesfit_ALL and name CA PyMOL>show cartoon, yesfit_ALL and name CA PyMOL>color red, ss h Executive: Colored 72 atoms. PyMOL>color cyan,ss s Executive: Colored 60 atoms. PyMOL>color gray,ss ""+l Executive: Colored 2822 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: 1.06 sec. = 3401.6 frames/hour (5.45 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit