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 51 atoms. PyMOL>color cyan,ss s Executive: Colored 39 atoms. PyMOL>color gray,ss ""+l Executive: Colored 3049 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: 1.42 sec. = 2526.6 frames/hour (1.42 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 606 atoms. PyMOL>hide everything,all PyMOL>show lines,bb PyMOL>color blue,bb Executive: Colored 606 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: 5.46 sec. = 659.2 frames/hour (6.89 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, 9.1528282165527344, 9.8137073516845703, 11.343288421630859, 10.897579193115234, 8.7618703842163086, 7.4538383483886719, 9.198150634765625, 8.8041563034057617, 12.409557342529297, 8.0966196060180664, 9.8322601318359375, 10.970827102661133, 7.5568451881408691, 10.166362762451172, 8.9956130981445312, 10.829668045043945, 10.496976852416992, 9.5708513259887695, 3.9596834182739258] -> atom index_map = [None, 2, 21, 45, 57, 72, 96, 116, 127, 144, 155, 170, 191, 207, 228, 235, 249, 264, 278, 292, 304, 324, 343, 359, 370, 386, 396, 410, 427, 446, 460, 477, 484, 506, 525, 544, 555, 574, 584, 599, 606, 621, 628, 652, 666, 676, 687, 707, 726, 736, 747, 766, 773, 794, 809, 825, 839, 849, 865, 877, 894, 905, 916, 932, 939, 958, 968, 990, 1000, 1022, 1039, 1058, 1068, 1085, 1100, 1122, 1129, 1145, 1167, 1186, 1200, 1214, 1230, 1247, 1258, 1272, 1291, 1301, 1313, 1333, 1345, 1364, 1380, 1390, 1402, 1412, 1436, 1451, 1458, 1477, 1493, 1504, 1523, 1543, 1554, 1571, 1590, 1604, 1615, 1626, 1645, 1669, 1686, 1703, 1722, 1743, 1757, 1779, 1795, 1816, 1833, 1840, 1859, 1881, 1895, 1902, 1909, 1925, 1945, 1964, 1983, 1998, 2005, 2025, 2035, 2049, 2064, 2081, 2100, 2117, 2138, 2152, 2166, 2173, 2180, 2194, 2216, 2228, 2247, 2259, 2278, 2297, 2311, 2333, 2352, 2367, 2381, 2400, 2417, 2428, 2443, 2462, 2476, 2487, 2506, 2520, 2544, 2563, 2582, 2592, 2606, 2620, 2639, 2654, 2678, 2692, 2711, 2723, 2738, 2745, 2755, 2776, 2793, 2810, 2817, 2839, 2849, 2859, 2878, 2897, 2914, 2933, 2952, 2959, 2976, 2998, 3017, 3032, 3049, 3066, 3083, 3100, 3117] "obj and name CA" index = 1 rmsd = 26.697 "obj and name CA" index = 2 rmsd = 24.765 "obj and name CA" index = 3 rmsd = 22.686 "obj and name CA" index = 4 rmsd = 20.731 "obj and name CA" index = 5 rmsd = 18.332 "obj and name CA" index = 6 rmsd = 16.412 "obj and name CA" index = 7 rmsd = 13.998 "obj and name CA" index = 8 rmsd = 11.962 "obj and name CA" index = 9 rmsd = 10.044 "obj and name CA" index = 10 rmsd = 8.539 "obj and name CA" index = 11 rmsd = 7.659 "obj and name CA" index = 12 rmsd = 6.619 "obj and name CA" index = 13 rmsd = 5.438 "obj and name CA" index = 14 rmsd = 5.610 "obj and name CA" index = 15 rmsd = 4.957 "obj and name CA" index = 16 rmsd = 4.860 "obj and name CA" index = 17 rmsd = 4.283 "obj and name CA" index = 18 rmsd = 4.936 "obj and name CA" index = 19 rmsd = 4.054 "obj and name CA" index = 20 rmsd = 3.657 "obj and name CA" index = 21 rmsd = 3.294 "obj and name CA" index = 22 rmsd = 3.983 "obj and name CA" index = 23 rmsd = 4.013 "obj and name CA" index = 24 rmsd = 3.337 "obj and name CA" index = 25 rmsd = 3.514 "obj and name CA" index = 26 rmsd = 4.208 "obj and name CA" index = 27 rmsd = 3.689 "obj and name CA" index = 28 rmsd = 3.197 "obj and name CA" index = 29 rmsd = 3.561 "obj and name CA" index = 30 rmsd = 3.961 "obj and name CA" index = 31 rmsd = 3.569 "obj and name CA" index = 32 rmsd = 3.081 "obj and name CA" index = 33 rmsd = 2.509 "obj and name CA" index = 34 rmsd = 1.948 "obj and name CA" index = 35 rmsd = 1.686 "obj and name CA" index = 36 rmsd = 1.408 "obj and name CA" index = 37 rmsd = 2.105 "obj and name CA" index = 38 rmsd = 2.593 "obj and name CA" index = 39 rmsd = 3.307 "obj and name CA" index = 40 rmsd = 3.259 "obj and name CA" index = 41 rmsd = 2.809 "obj and name CA" index = 42 rmsd = 3.341 "obj and name CA" index = 43 rmsd = 2.783 "obj and name CA" index = 44 rmsd = 2.666 "obj and name CA" index = 45 rmsd = 3.499 "obj and name CA" index = 46 rmsd = 3.772 "obj and name CA" index = 47 rmsd = 3.438 "obj and name CA" index = 48 rmsd = 3.810 "obj and name CA" index = 49 rmsd = 4.576 "obj and name CA" index = 50 rmsd = 4.626 "obj and name CA" index = 51 rmsd = 4.766 "obj and name CA" index = 52 rmsd = 3.981 "obj and name CA" index = 53 rmsd = 3.601 "obj and name CA" index = 54 rmsd = 2.923 "obj and name CA" index = 55 rmsd = 2.526 "obj and name CA" index = 56 rmsd = 2.217 "obj and name CA" index = 57 rmsd = 2.038 "obj and name CA" index = 58 rmsd = 2.372 "obj and name CA" index = 59 rmsd = 2.884 "obj and name CA" index = 60 rmsd = 3.328 "obj and name CA" index = 61 rmsd = 3.747 "obj and name CA" index = 62 rmsd = 3.940 "obj and name CA" index = 63 rmsd = 3.302 "obj and name CA" index = 64 rmsd = 3.374 "obj and name CA" index = 65 rmsd = 4.168 "obj and name CA" index = 66 rmsd = 4.053 "obj and name CA" index = 67 rmsd = 3.734 "obj and name CA" index = 68 rmsd = 4.403 "obj and name CA" index = 69 rmsd = 4.900 "obj and name CA" index = 70 rmsd = 4.760 "obj and name CA" index = 71 rmsd = 4.776 "obj and name CA" index = 72 rmsd = 5.496 "obj and name CA" index = 73 rmsd = 5.770 "obj and name CA" index = 74 rmsd = 5.562 "obj and name CA" index = 75 rmsd = 5.804 "obj and name CA" index = 76 rmsd = 5.054 "obj and name CA" index = 77 rmsd = 4.584 "obj and name CA" index = 78 rmsd = 3.720 "obj and name CA" index = 79 rmsd = 3.322 "obj and name CA" index = 80 rmsd = 3.092 "obj and name CA" index = 81 rmsd = 2.781 "obj and name CA" index = 82 rmsd = 3.027 "obj and name CA" index = 83 rmsd = 2.968 "obj and name CA" index = 84 rmsd = 3.095 "obj and name CA" index = 85 rmsd = 2.645 "obj and name CA" index = 86 rmsd = 3.556 "obj and name CA" index = 87 rmsd = 3.826 "obj and name CA" index = 88 rmsd = 2.981 "obj and name CA" index = 89 rmsd = 2.275 "obj and name CA" index = 90 rmsd = 2.109 "obj and name CA" index = 91 rmsd = 2.653 "obj and name CA" index = 92 rmsd = 2.815 "obj and name CA" index = 93 rmsd = 3.371 "obj and name CA" index = 94 rmsd = 3.072 "obj and name CA" index = 95 rmsd = 2.672 "obj and name CA" index = 96 rmsd = 3.040 "obj and name CA" index = 97 rmsd = 2.705 "obj and name CA" index = 98 rmsd = 1.969 "obj and name CA" index = 99 rmsd = 1.679 "obj and name CA" index = 100 rmsd = 1.015 "obj and name CA" index = 101 rmsd = 1.258 "obj and name CA" index = 102 rmsd = 1.305 "obj and name CA" index = 103 rmsd = 1.503 "obj and name CA" index = 104 rmsd = 2.078 "obj and name CA" index = 105 rmsd = 2.416 "obj and name CA" index = 106 rmsd = 3.211 "obj and name CA" index = 107 rmsd = 3.509 "obj and name CA" index = 108 rmsd = 3.999 "obj and name CA" index = 109 rmsd = 3.206 "obj and name CA" index = 110 rmsd = 2.712 "obj and name CA" index = 111 rmsd = 3.591 "obj and name CA" index = 112 rmsd = 3.569 "obj and name CA" index = 113 rmsd = 2.597 "obj and name CA" index = 114 rmsd = 2.783 "obj and name CA" index = 115 rmsd = 3.514 "obj and name CA" index = 116 rmsd = 2.961 "obj and name CA" index = 117 rmsd = 2.396 "obj and name CA" index = 118 rmsd = 3.056 "obj and name CA" index = 119 rmsd = 3.467 "obj and name CA" index = 120 rmsd = 2.848 "obj and name CA" index = 121 rmsd = 2.427 "obj and name CA" index = 122 rmsd = 3.030 "obj and name CA" index = 123 rmsd = 3.299 "obj and name CA" index = 124 rmsd = 3.138 "obj and name CA" index = 125 rmsd = 2.418 "obj and name CA" index = 126 rmsd = 2.261 "obj and name CA" index = 127 rmsd = 1.723 "obj and name CA" index = 128 rmsd = 1.720 "obj and name CA" index = 129 rmsd = 1.590 "obj and name CA" index = 130 rmsd = 1.929 "obj and name CA" index = 131 rmsd = 2.167 "obj and name CA" index = 132 rmsd = 2.225 "obj and name CA" index = 133 rmsd = 3.174 "obj and name CA" index = 134 rmsd = 3.869 "obj and name CA" index = 135 rmsd = 4.163 "obj and name CA" index = 136 rmsd = 3.704 "obj and name CA" index = 137 rmsd = 4.137 "obj and name CA" index = 138 rmsd = 4.803 "obj and name CA" index = 139 rmsd = 5.132 "obj and name CA" index = 140 rmsd = 5.390 "obj and name CA" index = 141 rmsd = 6.212 "obj and name CA" index = 142 rmsd = 6.095 "obj and name CA" index = 143 rmsd = 5.177 "obj and name CA" index = 144 rmsd = 4.844 "obj and name CA" index = 145 rmsd = 4.544 "obj and name CA" index = 146 rmsd = 4.500 "obj and name CA" index = 147 rmsd = 3.789 "obj and name CA" index = 148 rmsd = 3.968 "obj and name CA" index = 149 rmsd = 3.193 "obj and name CA" index = 150 rmsd = 2.569 "obj and name CA" index = 151 rmsd = 2.696 "obj and name CA" index = 152 rmsd = 2.762 "obj and name CA" index = 153 rmsd = 2.827 "obj and name CA" index = 154 rmsd = 3.393 "obj and name CA" index = 155 rmsd = 3.234 "obj and name CA" index = 156 rmsd = 2.642 "obj and name CA" index = 157 rmsd = 3.061 "obj and name CA" index = 158 rmsd = 3.569 "obj and name CA" index = 159 rmsd = 3.237 "obj and name CA" index = 160 rmsd = 3.046 "obj and name CA" index = 161 rmsd = 3.727 "obj and name CA" index = 162 rmsd = 3.726 "obj and name CA" index = 163 rmsd = 3.196 "obj and name CA" index = 164 rmsd = 3.593 "obj and name CA" index = 165 rmsd = 3.306 "obj and name CA" index = 166 rmsd = 3.720 "obj and name CA" index = 167 rmsd = 3.423 "obj and name CA" index = 168 rmsd = 3.314 "obj and name CA" index = 169 rmsd = 3.475 "obj and name CA" index = 170 rmsd = 3.311 "obj and name CA" index = 171 rmsd = 3.351 "obj and name CA" index = 172 rmsd = 3.522 "obj and name CA" index = 173 rmsd = 3.624 "obj and name CA" index = 174 rmsd = 4.152 "obj and name CA" index = 175 rmsd = 4.172 "obj and name CA" index = 176 rmsd = 4.809 "obj and name CA" index = 177 rmsd = 5.447 "obj and name CA" index = 178 rmsd = 6.254 "obj and name CA" index = 179 rmsd = 6.440 "obj and name CA" index = 180 rmsd = 6.692 "obj and name CA" index = 181 rmsd = 6.408 "obj and name CA" index = 182 rmsd = 5.537 "obj and name CA" index = 183 rmsd = 4.576 "obj and name CA" index = 184 rmsd = 4.037 "obj and name CA" index = 185 rmsd = 3.412 "obj and name CA" index = 186 rmsd = 3.141 "obj and name CA" index = 187 rmsd = 2.622 "obj and name CA" index = 188 rmsd = 2.556 "obj and name CA" index = 189 rmsd = 2.481 "obj and name CA" index = 190 rmsd = 2.403 "obj and name CA" index = 191 rmsd = 2.579 "obj and name CA" index = 192 rmsd = 2.694 "obj and name CA" index = 193 rmsd = 3.166 "obj and name CA" index = 194 rmsd = 3.344 "obj and name CA" index = 195 rmsd = 3.879 "obj and name CA" index = 196 rmsd = 4.397 "obj and name CA" index = 197 rmsd = 5.622 "obj and name CA" index = 198 rmsd = 6.814 "obj and name CA" index = 199 rmsd = 8.084 "obj and name CA" index = 200 rmsd = 10.405 "obj and name CA" index = 201 rmsd = 12.618 "obj and name CA" index = 202 rmsd = 14.175 PyMOL>cartoon putty, yesfit_ALL and name CA PyMOL>show cartoon, yesfit_ALL and name CA PyMOL>color red, ss h Executive: Colored 153 atoms. PyMOL>color cyan,ss s Executive: Colored 117 atoms. PyMOL>color gray,ss ""+l Executive: Colored 6204 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: 1.30 sec. = 2761.2 frames/hour (8.19 sec. accum.). PyMOL>png sausage.png ScenePNG: wrote 600x600 pixel image to file "sausage.png". PyMOL>quit