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 27 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1494 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: 1.10 sec. = 3265.8 frames/hour (1.10 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: 4.07 sec. = 884.2 frames/hour (5.17 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, 2.80611252784729, 3.1296343803405762, 2.6949319839477539, 5.4103913307189941, 3.207404613494873, 3.5376436710357666, 3.0813355445861816, 2.7189357280731201, 1.7577013969421387, 3.7031548023223877, 4.4013943672180176, 3.4425404071807861, 1.8550950288772583, 3.020878791809082, 2.4731247425079346, 4.2858371734619141, 1.8422589302062988, 4.2867755889892578, 3.1412169933319092] -> 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 = 9.403 "obj and name CA" index = 2 rmsd = 8.031 "obj and name CA" index = 3 rmsd = 6.910 "obj and name CA" index = 4 rmsd = 5.173 "obj and name CA" index = 5 rmsd = 3.289 "obj and name CA" index = 6 rmsd = 2.884 "obj and name CA" index = 7 rmsd = 2.363 "obj and name CA" index = 8 rmsd = 1.761 "obj and name CA" index = 9 rmsd = 1.423 "obj and name CA" index = 10 rmsd = 1.259 "obj and name CA" index = 11 rmsd = 1.085 "obj and name CA" index = 12 rmsd = 1.129 "obj and name CA" index = 13 rmsd = 1.029 "obj and name CA" index = 14 rmsd = 1.047 "obj and name CA" index = 15 rmsd = 0.852 "obj and name CA" index = 16 rmsd = 0.858 "obj and name CA" index = 17 rmsd = 0.708 "obj and name CA" index = 18 rmsd = 1.009 "obj and name CA" index = 19 rmsd = 1.211 "obj and name CA" index = 20 rmsd = 0.844 "obj and name CA" index = 21 rmsd = 1.410 "obj and name CA" index = 22 rmsd = 2.094 "obj and name CA" index = 23 rmsd = 2.090 "obj and name CA" index = 24 rmsd = 1.585 "obj and name CA" index = 25 rmsd = 1.248 "obj and name CA" index = 26 rmsd = 0.985 "obj and name CA" index = 27 rmsd = 0.882 "obj and name CA" index = 28 rmsd = 0.894 "obj and name CA" index = 29 rmsd = 0.925 "obj and name CA" index = 30 rmsd = 0.827 "obj and name CA" index = 31 rmsd = 0.934 "obj and name CA" index = 32 rmsd = 0.943 "obj and name CA" index = 33 rmsd = 0.904 "obj and name CA" index = 34 rmsd = 1.007 "obj and name CA" index = 35 rmsd = 0.871 "obj and name CA" index = 36 rmsd = 0.943 "obj and name CA" index = 37 rmsd = 0.892 "obj and name CA" index = 38 rmsd = 1.119 "obj and name CA" index = 39 rmsd = 1.446 "obj and name CA" index = 40 rmsd = 1.874 "obj and name CA" index = 41 rmsd = 1.657 "obj and name CA" index = 42 rmsd = 2.197 "obj and name CA" index = 43 rmsd = 1.829 "obj and name CA" index = 44 rmsd = 1.550 "obj and name CA" index = 45 rmsd = 2.124 "obj and name CA" index = 46 rmsd = 2.182 "obj and name CA" index = 47 rmsd = 2.232 "obj and name CA" index = 48 rmsd = 1.779 "obj and name CA" index = 49 rmsd = 1.214 "obj and name CA" index = 50 rmsd = 0.927 "obj and name CA" index = 51 rmsd = 0.782 "obj and name CA" index = 52 rmsd = 0.846 "obj and name CA" index = 53 rmsd = 0.662 "obj and name CA" index = 54 rmsd = 0.886 "obj and name CA" index = 55 rmsd = 1.085 "obj and name CA" index = 56 rmsd = 1.991 "obj and name CA" index = 57 rmsd = 2.137 "obj and name CA" index = 58 rmsd = 1.964 "obj and name CA" index = 59 rmsd = 1.585 "obj and name CA" index = 60 rmsd = 1.527 "obj and name CA" index = 61 rmsd = 1.426 "obj and name CA" index = 62 rmsd = 1.231 "obj and name CA" index = 63 rmsd = 1.041 "obj and name CA" index = 64 rmsd = 0.830 "obj and name CA" index = 65 rmsd = 0.769 "obj and name CA" index = 66 rmsd = 0.793 "obj and name CA" index = 67 rmsd = 0.697 "obj and name CA" index = 68 rmsd = 0.636 "obj and name CA" index = 69 rmsd = 0.664 "obj and name CA" index = 70 rmsd = 0.739 "obj and name CA" index = 71 rmsd = 0.795 "obj and name CA" index = 72 rmsd = 0.885 "obj and name CA" index = 73 rmsd = 1.291 "obj and name CA" index = 74 rmsd = 1.245 "obj and name CA" index = 75 rmsd = 1.020 "obj and name CA" index = 76 rmsd = 1.030 "obj and name CA" index = 77 rmsd = 0.864 "obj and name CA" index = 78 rmsd = 0.946 "obj and name CA" index = 79 rmsd = 1.018 "obj and name CA" index = 80 rmsd = 0.965 "obj and name CA" index = 81 rmsd = 1.017 "obj and name CA" index = 82 rmsd = 1.016 "obj and name CA" index = 83 rmsd = 0.943 "obj and name CA" index = 84 rmsd = 0.814 "obj and name CA" index = 85 rmsd = 0.817 "obj and name CA" index = 86 rmsd = 0.988 "obj and name CA" index = 87 rmsd = 0.961 "obj and name CA" index = 88 rmsd = 1.091 "obj and name CA" index = 89 rmsd = 1.065 "obj and name CA" index = 90 rmsd = 1.084 "obj and name CA" index = 91 rmsd = 1.271 "obj and name CA" index = 92 rmsd = 1.489 "obj and name CA" index = 93 rmsd = 2.097 "obj and name CA" index = 94 rmsd = 4.254 "obj and name CA" index = 95 rmsd = 6.439 "obj and name CA" index = 96 rmsd = 8.400 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 81 atoms. PyMOL>color gray,ss ""+l Executive: Colored 3051 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: 1.29 sec. = 2785.9 frames/hour (6.47 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit