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 7 atoms. PyMOL>color cyan,ss s Executive: Colored 52 atoms. PyMOL>color gray,ss ""+l Executive: Colored 1469 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: 1.32 sec. = 2727.3 frames/hour (1.32 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 294 atoms. PyMOL>hide everything,all PyMOL>show lines,bb PyMOL>color blue,bb Executive: Colored 294 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: 4.45 sec. = 809.7 frames/hour (5.77 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, 2.7814960479736328, 2.7284731864929199, 2.5850379467010498, 2.7330288887023926, 2.1940150260925293, 2.6220829486846924, 2.679307222366333, 2.6143269538879395, 2.4664828777313232, 2.410947322845459, 2.9928762912750244, 2.8663456439971924, 2.7905447483062744, 2.6998054981231689, 2.2878563404083252, 3.2534482479095459, 3.0511701107025146, 2.6412272453308105, 2.6559276580810547] -> atom index_map = [None, 2, 21, 35, 56, 78, 97, 108, 123, 142, 159, 173, 187, 206, 217, 224, 238, 257, 271, 281, 296, 312, 328, 338, 348, 369, 383, 405, 427, 442, 462, 473, 497, 519, 531, 538, 552, 574, 581, 598, 617, 639, 650, 669, 689, 708, 730, 742, 754, 768, 775, 786, 805, 829, 836, 850, 869, 893, 907, 922, 941, 951, 963, 983, 998, 1014, 1036, 1058, 1065, 1077, 1096, 1106, 1121, 1137, 1148, 1155, 1176, 1192, 1214, 1231, 1238, 1259, 1270, 1277, 1296, 1311, 1330, 1341, 1357, 1369, 1383, 1402, 1409, 1428, 1447, 1462, 1484, 1495, 1514] "obj and name CA" index = 1 rmsd = 1.977 "obj and name CA" index = 2 rmsd = 0.668 "obj and name CA" index = 3 rmsd = 0.333 "obj and name CA" index = 4 rmsd = 0.334 "obj and name CA" index = 5 rmsd = 0.368 "obj and name CA" index = 6 rmsd = 0.462 "obj and name CA" index = 7 rmsd = 0.359 "obj and name CA" index = 8 rmsd = 0.327 "obj and name CA" index = 9 rmsd = 0.397 "obj and name CA" index = 10 rmsd = 0.468 "obj and name CA" index = 11 rmsd = 0.432 "obj and name CA" index = 12 rmsd = 0.358 "obj and name CA" index = 13 rmsd = 0.412 "obj and name CA" index = 14 rmsd = 0.353 "obj and name CA" index = 15 rmsd = 0.338 "obj and name CA" index = 16 rmsd = 0.338 "obj and name CA" index = 17 rmsd = 0.388 "obj and name CA" index = 18 rmsd = 0.368 "obj and name CA" index = 19 rmsd = 0.440 "obj and name CA" index = 20 rmsd = 0.435 "obj and name CA" index = 21 rmsd = 0.490 "obj and name CA" index = 22 rmsd = 0.450 "obj and name CA" index = 23 rmsd = 0.453 "obj and name CA" index = 24 rmsd = 0.593 "obj and name CA" index = 25 rmsd = 0.806 "obj and name CA" index = 26 rmsd = 0.784 "obj and name CA" index = 27 rmsd = 0.694 "obj and name CA" index = 28 rmsd = 0.692 "obj and name CA" index = 29 rmsd = 0.699 "obj and name CA" index = 30 rmsd = 0.752 "obj and name CA" index = 31 rmsd = 0.843 "obj and name CA" index = 32 rmsd = 1.373 "obj and name CA" index = 33 rmsd = 1.299 "obj and name CA" index = 34 rmsd = 1.750 "obj and name CA" index = 35 rmsd = 1.200 "obj and name CA" index = 36 rmsd = 1.173 "obj and name CA" index = 37 rmsd = 0.412 "obj and name CA" index = 38 rmsd = 0.342 "obj and name CA" index = 39 rmsd = 0.344 "obj and name CA" index = 40 rmsd = 0.357 "obj and name CA" index = 41 rmsd = 0.371 "obj and name CA" index = 42 rmsd = 0.337 "obj and name CA" index = 43 rmsd = 0.355 "obj and name CA" index = 44 rmsd = 0.337 "obj and name CA" index = 45 rmsd = 0.436 "obj and name CA" index = 46 rmsd = 0.495 "obj and name CA" index = 47 rmsd = 0.564 "obj and name CA" index = 48 rmsd = 0.536 "obj and name CA" index = 49 rmsd = 0.394 "obj and name CA" index = 50 rmsd = 0.340 "obj and name CA" index = 51 rmsd = 0.309 "obj and name CA" index = 52 rmsd = 0.314 "obj and name CA" index = 53 rmsd = 0.312 "obj and name CA" index = 54 rmsd = 0.281 "obj and name CA" index = 55 rmsd = 0.289 "obj and name CA" index = 56 rmsd = 0.335 "obj and name CA" index = 57 rmsd = 0.411 "obj and name CA" index = 58 rmsd = 0.493 "obj and name CA" index = 59 rmsd = 0.397 "obj and name CA" index = 60 rmsd = 0.415 "obj and name CA" index = 61 rmsd = 0.524 "obj and name CA" index = 62 rmsd = 0.482 "obj and name CA" index = 63 rmsd = 0.693 "obj and name CA" index = 64 rmsd = 0.550 "obj and name CA" index = 65 rmsd = 0.595 "obj and name CA" index = 66 rmsd = 0.576 "obj and name CA" index = 67 rmsd = 0.673 "obj and name CA" index = 68 rmsd = 0.659 "obj and name CA" index = 69 rmsd = 0.531 "obj and name CA" index = 70 rmsd = 0.501 "obj and name CA" index = 71 rmsd = 0.433 "obj and name CA" index = 72 rmsd = 0.292 "obj and name CA" index = 73 rmsd = 0.296 "obj and name CA" index = 74 rmsd = 0.261 "obj and name CA" index = 75 rmsd = 0.262 "obj and name CA" index = 76 rmsd = 0.255 "obj and name CA" index = 77 rmsd = 0.439 "obj and name CA" index = 78 rmsd = 0.813 "obj and name CA" index = 79 rmsd = 1.421 "obj and name CA" index = 80 rmsd = 2.342 "obj and name CA" index = 81 rmsd = 2.234 "obj and name CA" index = 82 rmsd = 1.465 "obj and name CA" index = 83 rmsd = 0.640 "obj and name CA" index = 84 rmsd = 0.420 "obj and name CA" index = 85 rmsd = 0.213 "obj and name CA" index = 86 rmsd = 0.263 "obj and name CA" index = 87 rmsd = 0.251 "obj and name CA" index = 88 rmsd = 0.340 "obj and name CA" index = 89 rmsd = 0.386 "obj and name CA" index = 90 rmsd = 0.364 "obj and name CA" index = 91 rmsd = 0.479 "obj and name CA" index = 92 rmsd = 0.549 "obj and name CA" index = 93 rmsd = 0.580 "obj and name CA" index = 94 rmsd = 0.588 "obj and name CA" index = 95 rmsd = 1.151 "obj and name CA" index = 96 rmsd = 2.494 "obj and name CA" index = 97 rmsd = 3.544 "obj and name CA" index = 98 rmsd = 5.102 PyMOL>cartoon putty, yesfit_ALL and name CA PyMOL>show cartoon, yesfit_ALL and name CA PyMOL>color red, ss h Executive: Colored 21 atoms. PyMOL>color cyan,ss s Executive: Colored 156 atoms. PyMOL>color gray,ss ""+l Executive: Colored 2977 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: 1.61 sec. = 2233.8 frames/hour (7.38 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit