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 38 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1483 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: 1.06 sec. = 3385.6 frames/hour (1.06 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 288 atoms. PyMOL>hide everything,all PyMOL>show lines,bb PyMOL>color blue,bb Executive: Colored 288 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: 3.33 sec. = 1080.7 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, 4.6257214546203613, 1.9405831098556519, 4.6452646255493164, 2.8229382038116455, 3.7724282741546631, 3.4120659828186035, 3.907353401184082, 4.0481228828430176, 4.9972934722900391, 4.7516322135925293, 3.9914710521697998, 4.6200313568115234, 3.1031086444854736, 3.285578727722168, 2.8177897930145264, 3.5264804363250732, 3.8633112907409668, 4.1745548248291016, 3.6625809669494629] -> atom index_map = [None, 2, 15, 26, 43, 57, 76, 88, 112, 124, 138, 152, 171, 185, 204, 215, 234, 253, 263, 285, 299, 313, 327, 337, 351, 362, 379, 398, 415, 429, 451, 470, 484, 495, 511, 535, 551, 573, 587, 602, 609, 630, 644, 658, 669, 688, 702, 718, 732, 747, 766, 786, 796, 817, 833, 845, 864, 875, 882, 893, 908, 922, 929, 944, 961, 973, 994, 1009, 1025, 1047, 1063, 1078, 1092, 1111, 1125, 1139, 1158, 1180, 1199, 1215, 1230, 1249, 1260, 1274, 1298, 1314, 1330, 1344, 1363, 1380, 1399, 1414, 1431, 1448, 1465, 1482, 1499] "obj and name CA" index = 1 rmsd = 9.980 "obj and name CA" index = 2 rmsd = 8.539 "obj and name CA" index = 3 rmsd = 7.348 "obj and name CA" index = 4 rmsd = 5.842 "obj and name CA" index = 5 rmsd = 4.089 "obj and name CA" index = 6 rmsd = 2.356 "obj and name CA" index = 7 rmsd = 1.287 "obj and name CA" index = 8 rmsd = 1.419 "obj and name CA" index = 9 rmsd = 1.365 "obj and name CA" index = 10 rmsd = 1.315 "obj and name CA" index = 11 rmsd = 1.196 "obj and name CA" index = 12 rmsd = 1.195 "obj and name CA" index = 13 rmsd = 0.980 "obj and name CA" index = 14 rmsd = 0.915 "obj and name CA" index = 15 rmsd = 0.707 "obj and name CA" index = 16 rmsd = 0.691 "obj and name CA" index = 17 rmsd = 0.574 "obj and name CA" index = 18 rmsd = 0.680 "obj and name CA" index = 19 rmsd = 1.047 "obj and name CA" index = 20 rmsd = 0.853 "obj and name CA" index = 21 rmsd = 1.157 "obj and name CA" index = 22 rmsd = 1.593 "obj and name CA" index = 23 rmsd = 1.415 "obj and name CA" index = 24 rmsd = 1.107 "obj and name CA" index = 25 rmsd = 0.914 "obj and name CA" index = 26 rmsd = 0.807 "obj and name CA" index = 27 rmsd = 0.815 "obj and name CA" index = 28 rmsd = 0.789 "obj and name CA" index = 29 rmsd = 0.851 "obj and name CA" index = 30 rmsd = 0.774 "obj and name CA" index = 31 rmsd = 0.982 "obj and name CA" index = 32 rmsd = 0.953 "obj and name CA" index = 33 rmsd = 0.891 "obj and name CA" index = 34 rmsd = 1.085 "obj and name CA" index = 35 rmsd = 1.132 "obj and name CA" index = 36 rmsd = 1.224 "obj and name CA" index = 37 rmsd = 1.152 "obj and name CA" index = 38 rmsd = 1.258 "obj and name CA" index = 39 rmsd = 1.355 "obj and name CA" index = 40 rmsd = 1.461 "obj and name CA" index = 41 rmsd = 1.509 "obj and name CA" index = 42 rmsd = 1.914 "obj and name CA" index = 43 rmsd = 1.687 "obj and name CA" index = 44 rmsd = 1.383 "obj and name CA" index = 45 rmsd = 1.731 "obj and name CA" index = 46 rmsd = 1.661 "obj and name CA" index = 47 rmsd = 1.594 "obj and name CA" index = 48 rmsd = 1.407 "obj and name CA" index = 49 rmsd = 1.119 "obj and name CA" index = 50 rmsd = 0.835 "obj and name CA" index = 51 rmsd = 0.683 "obj and name CA" index = 52 rmsd = 0.616 "obj and name CA" index = 53 rmsd = 0.586 "obj and name CA" index = 54 rmsd = 0.688 "obj and name CA" index = 55 rmsd = 0.828 "obj and name CA" index = 56 rmsd = 1.474 "obj and name CA" index = 57 rmsd = 1.846 "obj and name CA" index = 58 rmsd = 1.855 "obj and name CA" index = 59 rmsd = 1.324 "obj and name CA" index = 60 rmsd = 1.145 "obj and name CA" index = 61 rmsd = 1.055 "obj and name CA" index = 62 rmsd = 0.874 "obj and name CA" index = 63 rmsd = 0.801 "obj and name CA" index = 64 rmsd = 0.756 "obj and name CA" index = 65 rmsd = 0.629 "obj and name CA" index = 66 rmsd = 0.637 "obj and name CA" index = 67 rmsd = 0.553 "obj and name CA" index = 68 rmsd = 0.602 "obj and name CA" index = 69 rmsd = 0.648 "obj and name CA" index = 70 rmsd = 0.798 "obj and name CA" index = 71 rmsd = 0.878 "obj and name CA" index = 72 rmsd = 0.985 "obj and name CA" index = 73 rmsd = 1.239 "obj and name CA" index = 74 rmsd = 1.240 "obj and name CA" index = 75 rmsd = 1.125 "obj and name CA" index = 76 rmsd = 1.070 "obj and name CA" index = 77 rmsd = 0.991 "obj and name CA" index = 78 rmsd = 1.162 "obj and name CA" index = 79 rmsd = 1.227 "obj and name CA" index = 80 rmsd = 1.041 "obj and name CA" index = 81 rmsd = 0.966 "obj and name CA" index = 82 rmsd = 0.917 "obj and name CA" index = 83 rmsd = 0.795 "obj and name CA" index = 84 rmsd = 0.711 "obj and name CA" index = 85 rmsd = 0.644 "obj and name CA" index = 86 rmsd = 0.693 "obj and name CA" index = 87 rmsd = 0.600 "obj and name CA" index = 88 rmsd = 0.692 "obj and name CA" index = 89 rmsd = 0.764 "obj and name CA" index = 90 rmsd = 0.867 "obj and name CA" index = 91 rmsd = 1.165 "obj and name CA" index = 92 rmsd = 1.409 "obj and name CA" index = 93 rmsd = 1.700 "obj and name CA" index = 94 rmsd = 3.479 "obj and name CA" index = 95 rmsd = 5.644 "obj and name CA" index = 96 rmsd = 7.596 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 114 atoms. PyMOL>color gray,ss ""+l Executive: Colored 3018 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: 1.19 sec. = 3016.3 frames/hour (5.59 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit