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 27 atoms. PyMOL>color cyan,ss s Executive: Colored 8 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1164 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: 1.69 sec. = 2132.0 frames/hour (1.69 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: 7.80 sec. = 461.5 frames/hour (9.49 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, 3.429706335067749, 3.2452502250671387, 1.5023080110549927, 2.0962057113647461, 2.1266200542449951, 3.7646110057830811, 3.2990975379943848, 3.5363168716430664, 3.4461987018585205, 1.460419774055481, 3.6353104114532471, 3.9150445461273193, 2.7475125789642334, 3.7893226146697998, 2.7671380043029785, 3.1272053718566895, 2.0169236660003662, 1.7633401155471802, 2.6009078025817871] -> 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 = 2.581 "obj and name CA" index = 2 rmsd = 1.322 "obj and name CA" index = 3 rmsd = 0.912 "obj and name CA" index = 4 rmsd = 0.775 "obj and name CA" index = 5 rmsd = 0.637 "obj and name CA" index = 6 rmsd = 0.513 "obj and name CA" index = 7 rmsd = 0.724 "obj and name CA" index = 8 rmsd = 0.898 "obj and name CA" index = 9 rmsd = 1.481 "obj and name CA" index = 10 rmsd = 1.921 "obj and name CA" index = 11 rmsd = 1.713 "obj and name CA" index = 12 rmsd = 1.170 "obj and name CA" index = 13 rmsd = 1.045 "obj and name CA" index = 14 rmsd = 0.951 "obj and name CA" index = 15 rmsd = 0.847 "obj and name CA" index = 16 rmsd = 0.740 "obj and name CA" index = 17 rmsd = 0.608 "obj and name CA" index = 18 rmsd = 0.576 "obj and name CA" index = 19 rmsd = 0.680 "obj and name CA" index = 20 rmsd = 0.634 "obj and name CA" index = 21 rmsd = 0.552 "obj and name CA" index = 22 rmsd = 0.658 "obj and name CA" index = 23 rmsd = 0.799 "obj and name CA" index = 24 rmsd = 0.765 "obj and name CA" index = 25 rmsd = 0.796 "obj and name CA" index = 26 rmsd = 0.827 "obj and name CA" index = 27 rmsd = 1.065 "obj and name CA" index = 28 rmsd = 0.944 "obj and name CA" index = 29 rmsd = 0.796 "obj and name CA" index = 30 rmsd = 0.980 "obj and name CA" index = 31 rmsd = 0.871 "obj and name CA" index = 32 rmsd = 0.720 "obj and name CA" index = 33 rmsd = 0.724 "obj and name CA" index = 34 rmsd = 0.761 "obj and name CA" index = 35 rmsd = 1.193 "obj and name CA" index = 36 rmsd = 1.489 "obj and name CA" index = 37 rmsd = 1.211 "obj and name CA" index = 38 rmsd = 1.363 "obj and name CA" index = 39 rmsd = 1.431 "obj and name CA" index = 40 rmsd = 0.788 "obj and name CA" index = 41 rmsd = 0.940 "obj and name CA" index = 42 rmsd = 1.502 "obj and name CA" index = 43 rmsd = 1.297 "obj and name CA" index = 44 rmsd = 1.015 "obj and name CA" index = 45 rmsd = 1.394 "obj and name CA" index = 46 rmsd = 1.609 "obj and name CA" index = 47 rmsd = 1.205 "obj and name CA" index = 48 rmsd = 0.945 "obj and name CA" index = 49 rmsd = 1.024 "obj and name CA" index = 50 rmsd = 0.659 "obj and name CA" index = 51 rmsd = 0.667 "obj and name CA" index = 52 rmsd = 0.813 "obj and name CA" index = 53 rmsd = 0.975 "obj and name CA" index = 54 rmsd = 1.465 "obj and name CA" index = 55 rmsd = 1.267 "obj and name CA" index = 56 rmsd = 2.042 "obj and name CA" index = 57 rmsd = 1.089 "obj and name CA" index = 58 rmsd = 1.010 "obj and name CA" index = 59 rmsd = 0.760 "obj and name CA" index = 60 rmsd = 1.310 "obj and name CA" index = 61 rmsd = 1.227 "obj and name CA" index = 62 rmsd = 1.314 "obj and name CA" index = 63 rmsd = 1.153 "obj and name CA" index = 64 rmsd = 1.471 "obj and name CA" index = 65 rmsd = 1.560 "obj and name CA" index = 66 rmsd = 1.509 "obj and name CA" index = 67 rmsd = 1.120 "obj and name CA" index = 68 rmsd = 0.897 "obj and name CA" index = 69 rmsd = 1.005 "obj and name CA" index = 70 rmsd = 1.011 "obj and name CA" index = 71 rmsd = 0.847 "obj and name CA" index = 72 rmsd = 0.870 "obj and name CA" index = 73 rmsd = 1.052 "obj and name CA" index = 74 rmsd = 1.258 "obj and name CA" index = 75 rmsd = 1.490 "obj and name CA" index = 76 rmsd = 3.254 "obj and name CA" index = 77 rmsd = 5.761 "obj and name CA" index = 78 rmsd = 8.106 PyMOL>cartoon putty, yesfit_ALL and name CA PyMOL>show cartoon, yesfit_ALL and name CA PyMOL>color red, ss h Executive: Colored 81 atoms. PyMOL>color cyan,ss s Executive: Colored 24 atoms. PyMOL>color gray,ss ""+l Executive: Colored 2369 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: 1.93 sec. = 1869.2 frames/hour (11.41 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit