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 21 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1388 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: 1.02 sec. = 3544.6 frames/hour (1.02 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: 3.15 sec. = 1143.6 frames/hour (4.16 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, 7.782163143157959, 5.837531566619873, 8.7380905151367188, 8.1373233795166016, 7.7290282249450684, 7.8429555892944336, 7.4185185432434082, 7.9623332023620605, 8.9228553771972656, 7.4365630149841309, 7.3855562210083008, 9.2279548645019531, 7.9896883964538574, 8.4204616546630859, 6.8292760848999023, 7.8315930366516113, 8.2964630126953125, 7.8501176834106445, 5.6898612976074219] -> 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 = 13.322 "obj and name CA" index = 2 rmsd = 12.834 "obj and name CA" index = 3 rmsd = 11.803 "obj and name CA" index = 4 rmsd = 10.603 "obj and name CA" index = 5 rmsd = 9.319 "obj and name CA" index = 6 rmsd = 7.915 "obj and name CA" index = 7 rmsd = 6.097 "obj and name CA" index = 8 rmsd = 4.817 "obj and name CA" index = 9 rmsd = 3.688 "obj and name CA" index = 10 rmsd = 2.770 "obj and name CA" index = 11 rmsd = 2.006 "obj and name CA" index = 12 rmsd = 1.765 "obj and name CA" index = 13 rmsd = 1.912 "obj and name CA" index = 14 rmsd = 2.593 "obj and name CA" index = 15 rmsd = 2.738 "obj and name CA" index = 16 rmsd = 2.364 "obj and name CA" index = 17 rmsd = 2.005 "obj and name CA" index = 18 rmsd = 1.391 "obj and name CA" index = 19 rmsd = 1.343 "obj and name CA" index = 20 rmsd = 1.078 "obj and name CA" index = 21 rmsd = 1.385 "obj and name CA" index = 22 rmsd = 1.633 "obj and name CA" index = 23 rmsd = 1.460 "obj and name CA" index = 24 rmsd = 1.464 "obj and name CA" index = 25 rmsd = 1.858 "obj and name CA" index = 26 rmsd = 1.922 "obj and name CA" index = 27 rmsd = 1.769 "obj and name CA" index = 28 rmsd = 1.774 "obj and name CA" index = 29 rmsd = 1.676 "obj and name CA" index = 30 rmsd = 1.262 "obj and name CA" index = 31 rmsd = 1.085 "obj and name CA" index = 32 rmsd = 0.898 "obj and name CA" index = 33 rmsd = 1.110 "obj and name CA" index = 34 rmsd = 1.349 "obj and name CA" index = 35 rmsd = 1.649 "obj and name CA" index = 36 rmsd = 1.967 "obj and name CA" index = 37 rmsd = 2.108 "obj and name CA" index = 38 rmsd = 2.690 "obj and name CA" index = 39 rmsd = 3.452 "obj and name CA" index = 40 rmsd = 4.263 "obj and name CA" index = 41 rmsd = 4.252 "obj and name CA" index = 42 rmsd = 3.585 "obj and name CA" index = 43 rmsd = 3.184 "obj and name CA" index = 44 rmsd = 2.520 "obj and name CA" index = 45 rmsd = 2.197 "obj and name CA" index = 46 rmsd = 1.735 "obj and name CA" index = 47 rmsd = 1.594 "obj and name CA" index = 48 rmsd = 1.195 "obj and name CA" index = 49 rmsd = 1.162 "obj and name CA" index = 50 rmsd = 1.037 "obj and name CA" index = 51 rmsd = 1.299 "obj and name CA" index = 52 rmsd = 1.494 "obj and name CA" index = 53 rmsd = 1.915 "obj and name CA" index = 54 rmsd = 1.809 "obj and name CA" index = 55 rmsd = 1.771 "obj and name CA" index = 56 rmsd = 1.548 "obj and name CA" index = 57 rmsd = 1.507 "obj and name CA" index = 58 rmsd = 1.518 "obj and name CA" index = 59 rmsd = 1.550 "obj and name CA" index = 60 rmsd = 1.692 "obj and name CA" index = 61 rmsd = 1.669 "obj and name CA" index = 62 rmsd = 1.786 "obj and name CA" index = 63 rmsd = 1.459 "obj and name CA" index = 64 rmsd = 1.184 "obj and name CA" index = 65 rmsd = 0.997 "obj and name CA" index = 66 rmsd = 1.177 "obj and name CA" index = 67 rmsd = 1.196 "obj and name CA" index = 68 rmsd = 0.880 "obj and name CA" index = 69 rmsd = 1.071 "obj and name CA" index = 70 rmsd = 1.398 "obj and name CA" index = 71 rmsd = 1.214 "obj and name CA" index = 72 rmsd = 1.188 "obj and name CA" index = 73 rmsd = 1.563 "obj and name CA" index = 74 rmsd = 1.670 "obj and name CA" index = 75 rmsd = 1.576 "obj and name CA" index = 76 rmsd = 1.773 "obj and name CA" index = 77 rmsd = 2.103 "obj and name CA" index = 78 rmsd = 2.219 "obj and name CA" index = 79 rmsd = 2.192 "obj and name CA" index = 80 rmsd = 2.363 "obj and name CA" index = 81 rmsd = 2.685 "obj and name CA" index = 82 rmsd = 2.912 "obj and name CA" index = 83 rmsd = 3.358 "obj and name CA" index = 84 rmsd = 3.421 "obj and name CA" index = 85 rmsd = 4.274 "obj and name CA" index = 86 rmsd = 5.265 "obj and name CA" index = 87 rmsd = 7.454 "obj and name CA" index = 88 rmsd = 7.939 "obj and name CA" index = 89 rmsd = 8.935 "obj and name CA" index = 90 rmsd = 10.567 "obj and name CA" index = 91 rmsd = 12.335 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 63 atoms. PyMOL>color gray,ss ""+l Executive: Colored 2816 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: 1.07 sec. = 3361.7 frames/hour (5.23 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit