*** Program HOLE *** If results of this run are reported or published, please cite the publication listed below. For the HOLE program: Smart, O.S., Goodfellow, J.M., Wallace, B.A. (1993). The pore dimensions of gramicidin A. Biophys. J., 65, 2455-2460. Written by Oliver Smart at Birkbeck College from April 1992. Copyright 1993-2005 by Oliver Smart Copyright 2014 SmartSci Limited, All rights reserved. For help on HOLE suite see http://www.smartsci.uk/hole/ HOLE release 2.2.003 (06 Oct 2014) Program linked at Mon Oct 6 11:36:27 BST 2014 built for http://www.smartsci.uk/hole/ not-for-profit version binary download RESTRICTED TO NOT-FOR-PROFIT USAGE ONLY. RESTRICTED TO NOT-FOR-PROFIT USAGE ONLY. RESTRICTED TO NOT-FOR-PROFIT USAGE ONLY. RESTRICTED TO NOT-FOR-PROFIT USAGE ONLY. Control variables read: ! example input file run on Arseniev's gramicidin structure ! note everything preceeded by a "!" is a comment and will be ignored by HOLE ! ! follow instructions in doc/index.html to run this job ! ! first cards which must be included for HOLE to work ! note that HOLE input is case insensitive (except file names) coord 1grm_single.pdb ! Co-ordinates in pdb format radius ~/hole2/rad/simple.rad ! Use simple AMBER vdw radii ! n.b. can use ~ in hole ! ! now optional cards sphpdb example.sph ! pdb format output of hole sphere centre info ! (for use in sph_process program) endrad 5. ! This is the pore radius that is taken ! as where channel ends. 5.0 Angstroms is good ! for a narrow channel WARNING have not found a CVECT record - will try to guess WARNING have not found a CPOINT record - will try to guess Input pdb filename read as: '1grm_single.pdb' Input vdW radius file read as: '/home/osmart/hole2/rad/simple.rad' point in channel: ************************ channel vector: ************************ sampling distance between planes: 0.250 graphics conditions: binary plot output file name: NONE Dot density: 10 Draw dots? T Draw close contacts? F Draw centre line? T Produce spikes rather than dots? F Seed for random number generator: 0 (0 means value set by program) Radius above which a result is regarded as an 'end': 5.000 Pdb format file for sphere centres: example.sph Monte Carlo conditions: no of steps: 1000 maximum displacement 0.100 angs 'kT' initial 0.100 angs The spherebox and capsule options are turned off. (No molqpt card so will not write qpt file of the molecule) No IGNORE card read so will read all residue types no SHORTO card read so will produce full textual output As no PEGRAT card was found will not produce PEG polymer exclusion graph (No 2DMAPS card specified so will not produce 2D property maps) Have not found a CUT card. Normal calculation using Cutoff lists with a cutsize= 1.000 (if you wish to turn off option use a CUT -1 card) Have read 7 bond radius records and 9 vdW radius records. From file: /home/osmart/hole2/rad/simple.rad Have read 272 atom records. From file: 1grm_single.pdb Will not produce graphical output Have opened file for pdb format output of sphere centres: example.sph Seed integer used by ran # generator on this run 6140831 S/R cguess will try to guess CPOINT and/or CVECT THESE GUESSES MAY WELL BE WRONG!!!! Routine relies on having a reasonably symmetric channel oriented along x, y or z vector YOU ARE STRONGLY ADVISED TO CHECK THE RESULTS WITH MOLECULAR GRAPHICS Initial CPOINT guess - centroid of 32 'CA' atom positions -0.0178 -0.0122 4.2174 Now do quick grid search on cpoint cycle 1 bestrad= 1.246 at -0.018 -0.012 4.217 cycle 2 bestrad= 1.246 at -0.018 -0.012 4.217 cycle 3 bestrad= 1.246 at -0.018 -0.012 4.217 cycle 4 bestrad= 1.246 at -0.018 -0.012 4.217 cycle 5 bestrad= 1.246 at -0.018 -0.012 4.217 testing points from cpoint in X, Y then Z direction point pore radius direction 1 -5.018 -0.012 4.217 -0.278 -4.018 -0.012 4.217 -1.059 -3.018 -0.012 4.217 -0.967 -2.018 -0.012 4.217 -0.137 -1.018 -0.012 4.217 0.796 -0.018 -0.012 4.217 1.246 0.982 -0.012 4.217 0.796 1.982 -0.012 4.217 -0.132 2.982 -0.012 4.217 -0.952 3.982 -0.012 4.217 -1.037 4.982 -0.012 4.217 -0.264 Average pore radius along the line= -0.181 direction 2 -0.018 -5.012 4.217 1.377 -0.018 -4.012 4.217 1.084 -0.018 -3.012 4.217 0.996 -0.018 -2.012 4.217 0.924 -0.018 -1.012 4.217 1.004 -0.018 -0.012 4.217 1.246 -0.018 0.988 4.217 1.003 -0.018 1.988 4.217 0.923 -0.018 2.988 4.217 0.994 -0.018 3.988 4.217 1.086 -0.018 4.988 4.217 1.378 Average pore radius along the line= 1.092 direction 3 -0.018 -0.012 -0.783 0.342 -0.018 -0.012 0.217 -0.256 -0.018 -0.012 1.217 -0.342 -0.018 -0.012 2.217 0.152 -0.018 -0.012 3.217 0.933 -0.018 -0.012 4.217 1.246 -0.018 -0.012 5.217 0.589 -0.018 -0.012 6.217 0.256 -0.018 -0.012 7.217 0.348 -0.018 -0.012 8.217 0.532 -0.018 -0.012 9.217 0.489 Average pore radius along the line= 0.390 Best direction is found to be 2 (1=X,2=Y,3=Z) s/r cguess has produced initial values for cpoint &/or cvect: CPOINT -0.0178 -0.0122 4.2174 CVECT 0.0000 1.0000 0.0000 THESE GUESSES MAY WELL BE WRONG!!!! Routine relies on having a reasonably symmetric channel oriented along x, y or z vector YOU ARE STRONGLY ADVISED TO CHECK THE RESULTS WITH MOLECULAR GRAPHICS Some routines (e.g. conn) need vectors normal to cvect: EAST Zero degrees angle is along vector 1.000 0.000 0.000 NORTH 90 degrees angle is along vector 0.000 0.000 1.000 highest radius point found: at point -0.024 -0.012 3.876 closest atom surface 1.509 C FOR A 0 2nd closest surface 1.510 O ALA B 3 found on step 990 this is also current point no. of rejections 391 stored as 0 highest radius point found: at point -0.179 0.238 3.928 closest atom surface 1.466 N ALA A 3 2nd closest surface 1.467 C FOR A 0 found on step 942 this is also current point no. of rejections 395 stored as 1 highest radius point found: at point -0.144 0.488 3.877 closest atom surface 1.423 C FOR A 0 2nd closest surface 1.424 N ALA A 3 found on step 398 current point: at point -0.132 0.488 3.873 closest atom surface 1.422 O ALA A 3 2nd closest surface 1.424 C FOR A 0 found on step 968 no. of rejections 383 stored as 2 highest radius point found: at point -0.108 0.738 3.826 closest atom surface 1.399 C FOR A 0 2nd closest surface 1.403 N ALA A 3 found on step 997 this is also current point no. of rejections 383 stored as 3 highest radius point found: at point -0.055 0.988 3.771 closest atom surface 1.398 C FOR A 0 2nd closest surface 1.399 O ALA A 3 found on step 783 current point: at point 0.083 0.988 3.699 closest atom surface 1.395 C FOR A 0 2nd closest surface 1.395 O ALA A 3 found on step 997 no. of rejections 378 stored as 4 highest radius point found: at point -0.020 1.238 3.724 closest atom surface 1.418 C FOR A 0 2nd closest surface 1.419 O ALA A 3 found on step 960 this is also current point no. of rejections 381 stored as 5 highest radius point found: at point 0.209 1.488 3.577 closest atom surface 1.462 O ALA A 3 2nd closest surface 1.463 C FOR A 0 found on step 790 current point: at point 0.222 1.488 3.574 closest atom surface 1.459 O ALA A 3 2nd closest surface 1.461 N VAL B 1 found on step 987 no. of rejections 384 stored as 6 highest radius point found: at point 0.249 1.738 3.519 closest atom surface 1.520 C FOR A 0 2nd closest surface 1.520 C ALA A 3 found on step 935 this is also current point no. of rejections 386 stored as 7 highest radius point found: at point 0.293 1.988 3.426 closest atom surface 1.565 N VAL B 1 2nd closest surface 1.565 O VAL A 7 found on step 926 this is also current point no. of rejections 400 stored as 8 highest radius point found: at point 0.450 2.238 3.362 closest atom surface 1.581 O VAL A 7 2nd closest surface 1.583 C ALA A 3 found on step 815 current point: at point 0.454 2.238 3.360 closest atom surface 1.580 N VAL B 1 2nd closest surface 1.584 O VAL A 7 found on step 970 no. of rejections 380 stored as 9 highest radius point found: at point 0.558 2.488 3.347 closest atom surface 1.580 C ALA A 5 2nd closest surface 1.583 O VAL A 7 found on step 945 this is also current point no. of rejections 403 stored as 10 highest radius point found: at point 0.558 2.738 3.440 closest atom surface 1.515 C ALA A 5 2nd closest surface 1.516 O VAL A 7 found on step 482 current point: at point 0.557 2.738 3.441 closest atom surface 1.515 O VAL A 7 2nd closest surface 1.516 C ALA A 3 found on step 997 no. of rejections 419 stored as 11 highest radius point found: at point 0.559 2.988 3.531 closest atom surface 1.470 C ALA A 5 2nd closest surface 1.470 O VAL A 7 found on step 932 this is also current point no. of rejections 387 stored as 12 highest radius point found: at point 0.551 3.238 3.596 closest atom surface 1.434 C LEU A 4 2nd closest surface 1.434 O VAL A 7 found on step 984 this is also current point no. of rejections 392 stored as 13 highest radius point found: at point 0.522 3.488 3.594 closest atom surface 1.386 O VAL A 7 2nd closest surface 1.386 C LEU A 4 found on step 599 current point: at point 0.523 3.488 3.595 closest atom surface 1.385 C LEU A 4 2nd closest surface 1.387 O VAL A 7 found on step 982 no. of rejections 405 stored as 14 highest radius point found: at point 0.495 3.738 3.585 closest atom surface 1.359 C LEU A 4 2nd closest surface 1.359 O VAL A 7 found on step 908 this is also current point no. of rejections 400 stored as 15 highest radius point found: at point 0.468 3.988 3.576 closest atom surface 1.352 C LEU A 4 2nd closest surface 1.353 O VAL A 7 found on step 399 current point: at point 0.449 3.988 3.631 closest atom surface 1.344 O VAL A 7 2nd closest surface 1.346 C LEU A 4 found on step 901 no. of rejections 382 stored as 16 highest radius point found: at point 0.418 4.238 3.631 closest atom surface 1.357 O VAL A 7 2nd closest surface 1.358 C LEU A 4 found on step 977 this is also current point no. of rejections 421 stored as 17 highest radius point found: at point 0.201 4.488 4.203 closest atom surface 1.384 C LEU A 4 2nd closest surface 1.384 O VAL A 7 found on step 997 this is also current point no. of rejections 365 stored as 18 highest radius point found: at point 0.137 4.738 4.298 closest atom surface 1.449 C LEU A 4 2nd closest surface 1.449 O VAL A 7 found on step 862 this is also current point no. of rejections 416 stored as 19 highest radius point found: at point 0.016 4.988 4.461 closest atom surface 1.520 O VAL A 7 2nd closest surface 1.521 O LEU A 4 found on step 938 this is also current point no. of rejections 375 stored as 20 highest radius point found: at point -0.042 5.238 4.498 closest atom surface 1.537 C VAL A 7 2nd closest surface 1.538 O LEU A 4 found on step 968 this is also current point no. of rejections 397 stored as 21 highest radius point found: at point -0.032 5.488 4.395 closest atom surface 1.538 C VAL A 7 2nd closest surface 1.539 O LEU A 4 found on step 801 current point: at point -0.030 5.488 4.392 closest atom surface 1.538 O LEU A 4 2nd closest surface 1.539 C VAL A 7 found on step 967 no. of rejections 409 stored as 22 highest radius point found: at point -0.024 5.738 4.300 closest atom surface 1.563 N TRP A 9 2nd closest surface 1.563 O LEU A 4 found on step 989 this is also current point no. of rejections 407 stored as 23 highest radius point found: at point -0.015 5.988 4.200 closest atom surface 1.606 N TRP A 9 2nd closest surface 1.608 C VAL A 7 found on step 987 this is also current point no. of rejections 391 stored as 24 highest radius point found: at point -0.066 6.238 4.124 closest atom surface 1.612 N TRP A 9 2nd closest surface 1.612 O TRP A 11 found on step 779 current point: at point -0.076 6.238 4.103 closest atom surface 1.611 O TRP A 11 2nd closest surface 1.613 C VAL A 8 found on step 961 no. of rejections 404 stored as 25 highest radius point found: at point -0.226 6.488 3.924 closest atom surface 1.542 C VAL A 8 2nd closest surface 1.542 O TRP A 11 found on step 825 current point: at point -0.173 6.488 4.031 closest atom surface 1.540 C VAL A 8 2nd closest surface 1.542 O TRP A 11 found on step 889 no. of rejections 387 stored as 26 highest radius point found: at point -0.352 6.738 3.783 closest atom surface 1.502 O TRP A 11 2nd closest surface 1.505 C VAL A 8 found on step 759 current point: at point -0.177 6.738 4.131 closest atom surface 1.493 C VAL A 8 2nd closest surface 1.493 O TRP A 11 found on step 944 no. of rejections 372 stored as 27 highest radius point found: at point -0.314 6.988 3.972 closest atom surface 1.462 C VAL A 8 2nd closest surface 1.462 O TRP A 11 found on step 893 this is also current point no. of rejections 398 stored as 28 highest radius point found: at point -0.269 7.238 4.167 closest atom surface 1.452 C VAL A 8 2nd closest surface 1.452 O TRP A 11 found on step 956 this is also current point no. of rejections 409 stored as 29 highest radius point found: at point -0.238 7.488 4.224 closest atom surface 1.416 O TRP A 11 2nd closest surface 1.416 C TRP A 9 found on step 976 this is also current point no. of rejections 374 stored as 30 highest radius point found: at point -0.185 7.738 4.265 closest atom surface 1.371 N LEU A 10 2nd closest surface 1.373 O TRP A 11 found on step 987 this is also current point no. of rejections 394 stored as 31 highest radius point found: at point -0.123 7.988 4.271 closest atom surface 1.327 N LEU A 10 2nd closest surface 1.327 O TRP A 11 found on step 692 current point: at point -0.136 7.988 4.275 closest atom surface 1.325 N LEU A 10 2nd closest surface 1.325 O TRP A 13 found on step 942 no. of rejections 410 stored as 32 highest radius point found: at point -0.069 8.238 4.277 closest atom surface 1.303 O TRP A 13 2nd closest surface 1.304 N LEU A 10 found on step 982 this is also current point no. of rejections 421 stored as 33 highest radius point found: at point -0.004 8.488 4.282 closest atom surface 1.302 O TRP A 11 2nd closest surface 1.303 N LEU A 10 found on step 939 this is also current point no. of rejections 390 stored as 34 highest radius point found: at point 0.015 8.738 4.286 closest atom surface 1.295 O TRP A 13 2nd closest surface 1.295 O TRP A 15 found on step 898 this is also current point no. of rejections 391 stored as 35 highest radius point found: at point 0.074 8.988 4.176 closest atom surface 1.255 O TRP A 15 2nd closest surface 1.256 O TRP A 13 found on step 806 current point: at point 0.083 8.988 4.175 closest atom surface 1.251 C TRP A 11 2nd closest surface 1.258 O TRP A 15 found on step 932 no. of rejections 401 stored as 36 highest radius point found: at point 0.088 9.238 4.076 closest atom surface 1.215 O TRP A 15 2nd closest surface 1.216 O TRP A 13 found on step 986 this is also current point no. of rejections 384 stored as 37 highest radius point found: at point 0.100 9.488 3.977 closest atom surface 1.199 C TRP A 11 2nd closest surface 1.200 O TRP A 15 found on step 896 this is also current point no. of rejections 365 stored as 38 highest radius point found: at point 0.106 9.738 3.878 closest atom surface 1.207 O TRP A 13 2nd closest surface 1.207 O TRP A 15 found on step 905 this is also current point no. of rejections 385 stored as 39 highest radius point found: at point 0.117 9.988 3.775 closest atom surface 1.239 O TRP A 13 2nd closest surface 1.240 C TRP A 11 found on step 876 this is also current point no. of rejections 416 stored as 40 highest radius point found: at point 0.130 10.238 3.687 closest atom surface 1.295 O TRP A 15 2nd closest surface 1.295 C TRP A 11 found on step 943 this is also current point no. of rejections 372 stored as 41 highest radius point found: at point 0.180 10.488 3.635 closest atom surface 1.346 C TRP A 13 2nd closest surface 1.348 C TRP A 11 found on step 939 this is also current point no. of rejections 405 stored as 42 highest radius point found: at point 0.254 10.738 3.612 closest atom surface 1.405 N TRP A 13 2nd closest surface 1.406 O TRP A 15 found on step 955 this is also current point no. of rejections 388 stored as 43 highest radius point found: at point 0.337 10.988 3.595 closest atom surface 1.483 O TRP A 15 2nd closest surface 1.483 N TRP A 13 found on step 982 this is also current point no. of rejections 401 stored as 44 highest radius point found: at point 0.240 11.238 3.528 closest atom surface 1.515 O ETA A 16 2nd closest surface 1.515 N TRP A 13 found on step 865 current point: at point 0.247 11.238 3.527 closest atom surface 1.513 O ETA A 16 2nd closest surface 1.515 N TRP A 13 found on step 963 no. of rejections 371 stored as 45 highest radius point found: at point 0.203 11.488 3.406 closest atom surface 1.526 O ETA A 16 2nd closest surface 1.527 N TRP A 13 found on step 885 current point: at point 0.208 11.488 3.405 closest atom surface 1.526 O ETA A 16 2nd closest surface 1.526 N TRP A 13 found on step 971 no. of rejections 380 stored as 46 highest radius point found: at point 0.133 11.738 3.308 closest atom surface 1.552 O ETA A 16 2nd closest surface 1.553 C LEU A 12 found on step 974 this is also current point no. of rejections 372 stored as 47 highest radius point found: at point 0.057 11.988 3.218 closest atom surface 1.597 O ETA A 16 2nd closest surface 1.597 CA TRP A 13 found on step 972 this is also current point no. of rejections 350 stored as 48 highest radius point found: at point 0.073 12.238 3.116 closest atom surface 1.640 C LEU A 12 2nd closest surface 1.640 O ETA A 16 found on step 778 current point: at point -0.015 12.238 3.154 closest atom surface 1.639 O ETA A 16 2nd closest surface 1.639 CA TRP A 13 found on step 989 no. of rejections 358 stored as 49 highest radius point found: at point 0.048 12.488 3.027 closest atom surface 1.706 CA TRP A 13 2nd closest surface 1.708 O ETA A 16 found on step 717 current point: at point -0.189 12.488 3.136 closest atom surface 1.701 CA TRP A 13 2nd closest surface 1.701 O ETA A 16 found on step 990 no. of rejections 390 stored as 50 highest radius point found: at point -0.423 12.738 3.150 closest atom surface 1.791 C TRP A 13 2nd closest surface 1.792 O ETA A 16 found on step 721 current point: at point 0.015 12.738 2.947 closest atom surface 1.788 O ETA A 16 2nd closest surface 1.789 CA TRP A 13 found on step 984 no. of rejections 370 stored as 51 highest radius point found: at point -0.544 12.988 3.108 closest atom surface 1.900 CA TRP A 13 2nd closest surface 1.901 O ETA A 16 found on step 967 this is also current point no. of rejections 374 stored as 52 highest radius point found: at point -0.555 13.238 3.017 closest atom surface 2.011 CA TRP A 13 2nd closest surface 2.014 O ETA A 16 found on step 436 current point: at point -0.550 13.238 3.015 closest atom surface 2.011 CA TRP A 13 2nd closest surface 2.013 O ETA A 16 found on step 939 no. of rejections 377 stored as 53 highest radius point found: at point -0.583 13.488 2.936 closest atom surface 2.140 CA TRP A 13 2nd closest surface 2.142 O ETA A 16 found on step 591 current point: at point -0.384 13.488 2.846 closest atom surface 2.128 CA TRP A 13 2nd closest surface 2.128 O ETA A 16 found on step 923 no. of rejections 351 stored as 54 highest radius point found: at point -0.611 13.738 2.855 closest atom surface 2.282 CA TRP A 13 2nd closest surface 2.282 N LEU A 14 found on step 978 this is also current point no. of rejections 378 stored as 55 highest radius point found: at point -0.634 13.988 2.773 closest atom surface 2.435 N LEU A 14 2nd closest surface 2.436 CA TRP A 13 found on step 854 current point: at point -0.632 13.988 2.772 closest atom surface 2.435 CA TRP A 13 2nd closest surface 2.436 N LEU A 14 found on step 999 no. of rejections 360 stored as 56 highest radius point found: at point -0.656 14.238 2.692 closest atom surface 2.599 N LEU A 14 2nd closest surface 2.599 O ETA A 16 found on step 985 this is also current point no. of rejections 381 stored as 57 highest radius point found: at point -0.666 14.488 2.634 closest atom surface 2.744 O LEU A 14 2nd closest surface 2.745 O LEU A 12 found on step 923 this is also current point no. of rejections 369 stored as 58 highest radius point found: at point -0.647 14.738 2.590 closest atom surface 2.882 O LEU A 12 2nd closest surface 2.882 O ETA A 16 found on step 928 this is also current point no. of rejections 351 stored as 59 highest radius point found: at point -0.632 14.988 2.546 closest atom surface 3.029 O ETA A 16 2nd closest surface 3.030 O LEU A 12 found on step 805 current point: at point -0.642 14.988 2.535 closest atom surface 3.027 O LEU A 12 2nd closest surface 3.028 O LEU A 14 found on step 961 no. of rejections 349 stored as 60 highest radius point found: at point -0.622 15.238 2.496 closest atom surface 3.185 O LEU A 14 2nd closest surface 3.186 O LEU A 12 found on step 970 this is also current point no. of rejections 328 stored as 61 highest radius point found: at point -0.606 15.488 2.450 closest atom surface 3.350 O LEU A 12 2nd closest surface 3.351 O LEU A 14 found on step 931 this is also current point no. of rejections 373 stored as 62 highest radius point found: at point -0.591 15.738 2.407 closest atom surface 3.522 O LEU A 12 2nd closest surface 3.522 O LEU A 14 found on step 973 this is also current point no. of rejections 324 stored as 63 highest radius point found: at point -0.579 15.988 2.357 closest atom surface 3.699 O LEU A 12 2nd closest surface 3.700 O LEU A 14 found on step 936 this is also current point no. of rejections 333 stored as 64 highest radius point found: at point -0.525 16.238 2.315 closest atom surface 3.873 O LEU A 12 2nd closest surface 3.876 O ETA A 16 found on step 31 current point: at point -0.723 16.238 2.101 closest atom surface 3.847 O LEU A 12 2nd closest surface 3.847 O LEU A 14 found on step 976 no. of rejections 299 stored as 65 highest radius point found: at point -0.544 16.488 2.271 closest atom surface 4.074 O LEU A 12 2nd closest surface 4.076 O ETA A 16 found on step 858 current point: at point -0.554 16.488 2.259 closest atom surface 4.072 O LEU A 12 2nd closest surface 4.072 O LEU A 14 found on step 994 no. of rejections 302 stored as 66 highest radius point found: at point -0.528 16.738 2.241 closest atom surface 4.259 O ETA A 16 2nd closest surface 4.266 O LEU A 14 found on step 5 current point: at point -1.282 16.738 1.231 closest atom surface 4.221 O LEU A 12 2nd closest surface 4.222 O LEU A 14 found on step 907 no. of rejections 315 stored as 67 highest radius point found: at point -0.573 16.988 2.125 closest atom surface 4.449 O LEU A 14 2nd closest surface 4.463 O LEU A 12 found on step 16 current point: at point -1.201 16.988 1.274 closest atom surface 4.420 O LEU A 14 2nd closest surface 4.420 O LEU A 12 found on step 926 no. of rejections 268 stored as 68 highest radius point found: at point -0.500 17.238 2.135 closest atom surface 4.671 O LEU A 12 2nd closest surface 4.671 O LEU A 14 found on step 970 this is also current point no. of rejections 301 stored as 69 highest radius point found: at point -0.481 17.488 2.090 closest atom surface 4.876 O LEU A 12 2nd closest surface 4.877 O ETA A 16 found on step 909 this is also current point no. of rejections 300 stored as 70 highest radius point found: at point -0.471 17.738 2.045 closest atom surface 5.087 O LEU A 14 2nd closest surface 5.087 O LEU A 12 found on step 849 this is also current point no. of rejections 316 This is an end! (radius above 5.0 angs) highest radius point found: at point 0.141 -0.262 3.924 closest atom surface 1.464 C FOR B 0 2nd closest surface 1.469 N ALA B 3 found on step 524 current point: at point 0.103 -0.262 3.908 closest atom surface 1.463 O ALA B 3 2nd closest surface 1.464 C FOR B 0 found on step 958 no. of rejections 396 stored as -1 highest radius point found: at point 0.104 -0.512 3.877 closest atom surface 1.424 C FOR B 0 2nd closest surface 1.424 O ALA B 3 found on step 933 this is also current point no. of rejections 375 stored as -2 highest radius point found: at point 0.057 -0.762 3.823 closest atom surface 1.400 O ALA B 3 2nd closest surface 1.401 C FOR B 0 found on step 624 current point: at point 0.018 -0.762 3.803 closest atom surface 1.397 O ALA B 3 2nd closest surface 1.398 C FOR B 0 found on step 998 no. of rejections 385 stored as -3 highest radius point found: at point 0.025 -1.012 3.777 closest atom surface 1.399 C FOR B 0 2nd closest surface 1.399 O ALA B 3 found on step 851 current point: at point 0.023 -1.012 3.774 closest atom surface 1.398 C FOR B 0 2nd closest surface 1.400 O ALA B 3 found on step 912 no. of rejections 386 stored as -4 highest radius point found: at point -0.199 -1.262 3.633 closest atom surface 1.418 O ALA B 3 2nd closest surface 1.419 C FOR B 0 found on step 930 this is also current point no. of rejections 378 stored as -5 highest radius point found: at point -0.218 -1.512 3.593 closest atom surface 1.460 C FOR B 0 2nd closest surface 1.462 O ALA B 3 found on step 710 current point: at point -0.188 -1.512 3.610 closest atom surface 1.460 C FOR B 0 2nd closest surface 1.460 O ALA B 3 found on step 960 no. of rejections 414 stored as -6 highest radius point found: at point -0.287 -1.762 3.522 closest atom surface 1.518 C FOR B 0 2nd closest surface 1.521 N VAL A 1 found on step 181 current point: at point -0.279 -1.762 3.527 closest atom surface 1.518 C FOR B 0 2nd closest surface 1.519 C ALA B 3 found on step 980 no. of rejections 413 stored as -7 highest radius point found: at point -0.334 -2.012 3.430 closest atom surface 1.565 O VAL B 7 2nd closest surface 1.565 N VAL A 1 found on step 969 this is also current point no. of rejections 396 stored as -8 highest radius point found: at point -0.492 -2.262 3.366 closest atom surface 1.581 O VAL B 7 2nd closest surface 1.582 N VAL A 1 found on step 949 this is also current point no. of rejections 430 stored as -9 highest radius point found: at point -0.598 -2.512 3.352 closest atom surface 1.580 C ALA B 5 2nd closest surface 1.581 O VAL B 7 found on step 667 current point: at point -0.601 -2.512 3.357 closest atom surface 1.579 C ALA B 3 2nd closest surface 1.581 C ALA B 5 found on step 989 no. of rejections 401 stored as -10 highest radius point found: at point -0.601 -2.762 3.445 closest atom surface 1.514 C ALA B 5 2nd closest surface 1.517 C ALA B 3 found on step 841 current point: at point -0.604 -2.762 3.447 closest atom surface 1.513 C ALA B 5 2nd closest surface 1.515 C ALA B 3 found on step 988 no. of rejections 386 stored as -11 highest radius point found: at point -0.598 -3.012 3.534 closest atom surface 1.469 O VAL B 7 2nd closest surface 1.469 C ALA B 5 found on step 974 this is also current point no. of rejections 398 stored as -12 highest radius point found: at point -0.591 -3.262 3.604 closest atom surface 1.434 C LEU B 4 2nd closest surface 1.434 O VAL B 7 found on step 933 this is also current point no. of rejections 395 stored as -13 highest radius point found: at point -0.564 -3.512 3.595 closest atom surface 1.386 O VAL B 7 2nd closest surface 1.387 C LEU B 4 found on step 960 this is also current point no. of rejections 390 stored as -14 highest radius point found: at point -0.540 -3.762 3.584 closest atom surface 1.358 C ALA B 5 2nd closest surface 1.358 C LEU B 4 found on step 997 this is also current point no. of rejections 416 stored as -15 highest radius point found: at point -0.509 -4.012 3.581 closest atom surface 1.352 C LEU B 4 2nd closest surface 1.353 O VAL B 7 found on step 760 current point: at point -0.508 -4.012 3.576 closest atom surface 1.351 O VAL B 7 2nd closest surface 1.353 C ALA B 5 found on step 924 no. of rejections 385 stored as -16 highest radius point found: at point -0.458 -4.262 3.637 closest atom surface 1.357 O VAL B 7 2nd closest surface 1.358 C LEU B 4 found on step 950 this is also current point no. of rejections 388 stored as -17 highest radius point found: at point -0.402 -4.512 3.710 closest atom surface 1.382 O VAL B 7 2nd closest surface 1.383 C LEU B 4 found on step 630 current point: at point -0.406 -4.512 3.706 closest atom surface 1.382 C LEU B 4 2nd closest surface 1.383 N VAL B 6 found on step 972 no. of rejections 377 stored as -18 highest radius point found: at point -0.171 -4.762 4.301 closest atom surface 1.447 O VAL B 7 2nd closest surface 1.450 C LEU B 4 found on step 968 this is also current point no. of rejections 415 stored as -19 highest radius point found: at point -0.051 -5.012 4.462 closest atom surface 1.519 O VAL B 7 2nd closest surface 1.521 O LEU B 4 found on step 701 current point: at point -0.054 -5.012 4.456 closest atom surface 1.518 O LEU B 4 2nd closest surface 1.519 O VAL B 7 found on step 956 no. of rejections 390 stored as -20 highest radius point found: at point 0.006 -5.262 4.501 closest atom surface 1.537 O LEU B 4 2nd closest surface 1.539 C VAL B 7 found on step 829 current point: at point -0.000 -5.262 4.485 closest atom surface 1.534 O LEU B 4 2nd closest surface 1.535 C VAL B 7 found on step 916 no. of rejections 442 stored as -21 highest radius point found: at point -0.002 -5.512 4.398 closest atom surface 1.538 C VAL B 7 2nd closest surface 1.540 O LEU B 4 found on step 631 current point: at point -0.006 -5.512 4.392 closest atom surface 1.537 O LEU B 4 2nd closest surface 1.539 C VAL B 7 found on step 991 no. of rejections 373 stored as -22 highest radius point found: at point -0.011 -5.762 4.304 closest atom surface 1.562 O LEU B 4 2nd closest surface 1.562 N TRP B 9 found on step 522 current point: at point -0.021 -5.762 4.280 closest atom surface 1.559 O LEU B 4 2nd closest surface 1.560 C VAL B 7 found on step 907 no. of rejections 388 stored as -23 highest radius point found: at point -0.022 -6.012 4.203 closest atom surface 1.607 N TRP B 9 2nd closest surface 1.608 O LEU B 4 found on step 999 this is also current point no. of rejections 367 stored as -24 highest radius point found: at point 0.033 -6.262 4.121 closest atom surface 1.612 O TRP B 11 2nd closest surface 1.613 C VAL B 8 found on step 964 this is also current point no. of rejections 386 stored as -25 highest radius point found: at point 0.194 -6.512 3.916 closest atom surface 1.542 C VAL B 8 2nd closest surface 1.543 O TRP B 11 found on step 995 this is also current point no. of rejections 367 stored as -26 highest radius point found: at point 0.313 -6.762 3.781 closest atom surface 1.500 O TRP B 11 2nd closest surface 1.501 O VAL B 6 found on step 666 current point: at point 0.293 -6.762 3.830 closest atom surface 1.499 C VAL B 8 2nd closest surface 1.500 O TRP B 11 found on step 960 no. of rejections 391 stored as -27 highest radius point found: at point 0.289 -7.012 3.948 closest atom surface 1.463 O TRP B 11 2nd closest surface 1.463 C VAL B 8 found on step 919 this is also current point no. of rejections 374 stored as -28 highest radius point found: at point 0.235 -7.262 4.165 closest atom surface 1.451 O TRP B 11 2nd closest surface 1.452 C VAL B 8 found on step 285 current point: at point 0.243 -7.262 4.149 closest atom surface 1.451 O TRP B 11 2nd closest surface 1.452 C VAL B 8 found on step 925 no. of rejections 394 stored as -29 highest radius point found: at point 0.208 -7.512 4.225 closest atom surface 1.418 O TRP B 13 2nd closest surface 1.419 C TRP B 9 found on step 992 this is also current point no. of rejections 385 stored as -30 highest radius point found: at point 0.153 -7.762 4.268 closest atom surface 1.373 O TRP B 13 2nd closest surface 1.373 N LEU B 10 found on step 933 this is also current point no. of rejections 395 stored as -31 highest radius point found: at point 0.093 -8.012 4.276 closest atom surface 1.327 N LEU B 10 2nd closest surface 1.328 O TRP B 13 found on step 705 current point: at point 0.094 -8.012 4.275 closest atom surface 1.326 O TRP B 13 2nd closest surface 1.328 N LEU B 10 found on step 965 no. of rejections 412 stored as -32 highest radius point found: at point 0.034 -8.262 4.281 closest atom surface 1.303 O TRP B 13 2nd closest surface 1.305 N LEU B 10 found on step 991 this is also current point no. of rejections 399 stored as -33 highest radius point found: at point -0.026 -8.512 4.286 closest atom surface 1.300 O TRP B 13 2nd closest surface 1.305 N LEU B 10 found on step 678 current point: at point -0.028 -8.512 4.284 closest atom surface 1.300 O TRP B 13 2nd closest surface 1.303 O TRP B 11 found on step 971 no. of rejections 402 stored as -34 highest radius point found: at point -0.051 -8.762 4.292 closest atom surface 1.294 O TRP B 15 2nd closest surface 1.296 O TRP B 13 found on step 966 this is also current point no. of rejections 378 stored as -35 highest radius point found: at point -0.113 -9.012 4.182 closest atom surface 1.256 O TRP B 15 2nd closest surface 1.257 C TRP B 11 found on step 883 this is also current point no. of rejections 405 stored as -36 highest radius point found: at point -0.122 -9.262 4.082 closest atom surface 1.215 O TRP B 13 2nd closest surface 1.215 O TRP B 15 found on step 931 this is also current point no. of rejections 375 stored as -37 highest radius point found: at point -0.139 -9.512 3.985 closest atom surface 1.198 C TRP B 11 2nd closest surface 1.200 O TRP B 15 found on step 988 this is also current point no. of rejections 392 stored as -38 highest radius point found: at point -0.145 -9.762 3.886 closest atom surface 1.207 O TRP B 15 2nd closest surface 1.208 O TRP B 13 found on step 959 this is also current point no. of rejections 390 stored as -39 highest radius point found: at point -0.155 -10.012 3.790 closest atom surface 1.239 O TRP B 15 2nd closest surface 1.243 O TRP B 13 found on step 776 current point: at point -0.155 -10.012 3.782 closest atom surface 1.238 O TRP B 13 2nd closest surface 1.241 C TRP B 11 found on step 886 no. of rejections 404 stored as -40 highest radius point found: at point -0.164 -10.262 3.689 closest atom surface 1.298 O TRP B 13 2nd closest surface 1.298 O TRP B 15 found on step 69 current point: at point -0.166 -10.262 3.689 closest atom surface 1.296 C TRP B 11 2nd closest surface 1.299 O TRP B 15 found on step 918 no. of rejections 393 stored as -41 highest radius point found: at point -0.221 -10.512 3.643 closest atom surface 1.346 C TRP B 13 2nd closest surface 1.348 C TRP B 11 found on step 976 this is also current point no. of rejections 393 stored as -42 highest radius point found: at point -0.296 -10.762 3.619 closest atom surface 1.404 N TRP B 13 2nd closest surface 1.408 C TRP B 11 found on step 467 current point: at point -0.289 -10.762 3.621 closest atom surface 1.404 O TRP B 15 2nd closest surface 1.405 N TRP B 13 found on step 916 no. of rejections 367 stored as -43 highest radius point found: at point -0.378 -11.012 3.604 closest atom surface 1.483 N TRP B 13 2nd closest surface 1.484 O TRP B 15 found on step 236 current point: at point -0.381 -11.012 3.603 closest atom surface 1.481 C TRP B 11 2nd closest surface 1.482 N TRP B 13 found on step 962 no. of rejections 397 stored as -44 highest radius point found: at point -0.264 -11.262 3.541 closest atom surface 1.517 O ETA B 16 2nd closest surface 1.517 N TRP B 13 found on step 950 this is also current point no. of rejections 384 stored as -45 highest radius point found: at point -0.245 -11.512 3.414 closest atom surface 1.526 O ETA B 16 2nd closest surface 1.526 N TRP B 13 found on step 446 current point: at point -0.248 -11.512 3.413 closest atom surface 1.525 N TRP B 13 2nd closest surface 1.526 O ETA B 16 found on step 990 no. of rejections 374 stored as -46 highest radius point found: at point -0.170 -11.762 3.319 closest atom surface 1.551 O ETA B 16 2nd closest surface 1.554 C TRP B 13 found on step 370 current point: at point -0.165 -11.762 3.319 closest atom surface 1.550 C TRP B 13 2nd closest surface 1.553 O ETA B 16 found on step 965 no. of rejections 367 stored as -47 highest radius point found: at point -0.109 -12.012 3.222 closest atom surface 1.597 O ETA B 16 2nd closest surface 1.597 C LEU B 12 found on step 910 this is also current point no. of rejections 393 stored as -48 highest radius point found: at point -0.081 -12.262 3.137 closest atom surface 1.641 O ETA B 16 2nd closest surface 1.641 CA TRP B 13 found on step 883 current point: at point -0.081 -12.262 3.137 closest atom surface 1.641 CA TRP B 13 2nd closest surface 1.641 O ETA B 16 found on step 898 no. of rejections 402 stored as -49 highest radius point found: at point 0.221 -12.512 3.178 closest atom surface 1.702 C TRP B 13 2nd closest surface 1.702 O ETA B 16 found on step 897 this is also current point no. of rejections 381 stored as -50 highest radius point found: at point 0.377 -12.762 3.155 closest atom surface 1.790 O ETA B 16 2nd closest surface 1.792 C TRP B 13 found on step 69 current point: at point -0.079 -12.762 2.946 closest atom surface 1.789 O LEU B 12 2nd closest surface 1.790 CA TRP B 13 found on step 980 no. of rejections 357 stored as -51 highest radius point found: at point 0.046 -13.012 2.906 closest atom surface 1.883 CA TRP B 13 2nd closest surface 1.885 O ETA B 16 found on step 877 current point: at point 0.069 -13.012 2.918 closest atom surface 1.883 CA TRP B 13 2nd closest surface 1.883 O ETA B 16 found on step 999 no. of rejections 390 stored as -52 highest radius point found: at point 0.525 -13.262 3.028 closest atom surface 2.011 N LEU B 14 2nd closest surface 2.013 CA TRP B 13 found on step 940 this is also current point no. of rejections 377 stored as -53 highest radius point found: at point 0.540 -13.512 2.943 closest atom surface 2.141 O ETA B 16 2nd closest surface 2.141 CA TRP B 13 found on step 948 this is also current point no. of rejections 330 stored as -54 highest radius point found: at point 0.541 -13.762 2.848 closest atom surface 2.280 CA TRP B 13 2nd closest surface 2.281 O ETA B 16 found on step 208 current point: at point 0.415 -13.762 2.791 closest atom surface 2.272 CA TRP B 13 2nd closest surface 2.274 O ETA B 16 found on step 919 no. of rejections 344 stored as -55 highest radius point found: at point 0.584 -14.012 2.773 closest atom surface 2.434 CA TRP B 13 2nd closest surface 2.436 N LEU B 14 found on step 829 current point: at point 0.574 -14.012 2.770 closest atom surface 2.433 CA TRP B 13 2nd closest surface 2.436 O ETA B 16 found on step 974 no. of rejections 328 stored as -56 highest radius point found: at point 0.603 -14.262 2.691 closest atom surface 2.598 CA TRP B 13 2nd closest surface 2.600 O ETA B 16 found on step 986 this is also current point no. of rejections 354 stored as -57 highest radius point found: at point 0.622 -14.512 2.635 closest atom surface 2.743 O LEU B 12 2nd closest surface 2.744 O LEU B 14 found on step 710 current point: at point 0.618 -14.512 2.636 closest atom surface 2.742 O LEU B 12 2nd closest surface 2.747 O LEU B 14 found on step 987 no. of rejections 357 stored as -58 highest radius point found: at point 0.599 -14.762 2.595 closest atom surface 2.880 O LEU B 12 2nd closest surface 2.881 O ETA B 16 found on step 959 this is also current point no. of rejections 346 stored as -59 highest radius point found: at point 0.591 -15.012 2.546 closest atom surface 3.028 O LEU B 12 2nd closest surface 3.029 O LEU B 14 found on step 983 this is also current point no. of rejections 342 stored as -60 highest radius point found: at point 0.570 -15.262 2.505 closest atom surface 3.184 O ETA B 16 2nd closest surface 3.185 O LEU B 12 found on step 923 this is also current point no. of rejections 333 stored as -61 highest radius point found: at point 0.555 -15.512 2.460 closest atom surface 3.349 O ETA B 16 2nd closest surface 3.349 O LEU B 12 found on step 947 this is also current point no. of rejections 348 stored as -62 highest radius point found: at point 0.546 -15.762 2.411 closest atom surface 3.521 O LEU B 14 2nd closest surface 3.521 O LEU B 12 found on step 686 current point: at point 0.544 -15.762 2.411 closest atom surface 3.520 O LEU B 12 2nd closest surface 3.522 O LEU B 14 found on step 998 no. of rejections 323 stored as -63 highest radius point found: at point 0.528 -16.012 2.370 closest atom surface 3.699 O LEU B 14 2nd closest surface 3.700 O ETA B 16 found on step 698 current point: at point 0.524 -16.012 2.370 closest atom surface 3.698 O ETA B 16 2nd closest surface 3.699 O LEU B 12 found on step 956 no. of rejections 319 stored as -64 highest radius point found: at point 0.511 -16.262 2.322 closest atom surface 3.883 O LEU B 12 2nd closest surface 3.885 O ETA B 16 found on step 996 this is also current point no. of rejections 303 stored as -65 highest radius point found: at point 0.473 -16.512 2.271 closest atom surface 4.064 O LEU B 12 2nd closest surface 4.072 O ETA B 16 found on step 4 current point: at point 1.283 -16.512 1.226 closest atom surface 4.022 O LEU B 14 2nd closest surface 4.023 O LEU B 12 found on step 948 no. of rejections 312 stored as -66 highest radius point found: at point 0.483 -16.762 2.230 closest atom surface 4.267 O LEU B 12 2nd closest surface 4.268 O LEU B 14 found on step 970 this is also current point no. of rejections 305 stored as -67 highest radius point found: at point 0.464 -17.012 2.188 closest atom surface 4.466 O LEU B 12 2nd closest surface 4.467 O ETA B 16 found on step 937 this is also current point no. of rejections 272 stored as -68 highest radius point found: at point 0.459 -17.262 2.134 closest atom surface 4.668 O LEU B 14 2nd closest surface 4.669 O LEU B 12 found on step 994 this is also current point no. of rejections 314 stored as -69 highest radius point found: at point 0.435 -17.512 2.098 closest atom surface 4.876 O LEU B 12 2nd closest surface 4.876 O ETA B 16 found on step 967 this is also current point no. of rejections 310 stored as -70 highest radius point found: at point 0.422 -17.762 2.049 closest atom surface 5.085 O LEU B 12 2nd closest surface 5.086 O LEU B 14 found on step 941 this is also current point no. of rejections 302 This is an end! (radius above 5.0 angs) N.b. Graph information routine (HOGRAP) differs markedly from previous versions! Information now is written from -ve end to +ve in one pass Explanation of the meaning of each column: First column "cenxyz.cvec" is the coordinate in the direction of the channel vector i.e. if the channel vector is in z (0 0 1) then it is the z coordinate. The second column "radius" is the hole pore radius (as defined in the Biophys J 1993) article). The third column "cen_line_D" is the distance measured along the pore centre line - with the first point found set to zero. This was the first thing that I used to measure the distance along a pore but "cenxyz.cvec" is a much better general measure. However, by comparing changes in this distance to changes in ' "cenxyz.cvec" one can get a measure of how straight a channel is. The fourth column "sum{s/(area)}" is useful in conductance prediction - basically it is the sum of the thickness of each slab divided by its area. HOLE uses this measure to estimate the macroscopic conductance of a channel. If any of this worries you one can see the "raw" results of a standard hole run by producing a sphpdb file and directly looking at the results. cenxyz.cvec radius cen_line_D sum{s/(area point sourc -17.51225 4.87622 -19.96329 0.00167 (sampled) -17.38725 4.77200 -19.83646 0.00342 (mid-point) -17.26225 4.66796 -19.70963 0.00525 (sampled) -17.13725 4.56699 -19.58169 0.00715 (mid-point) -17.01225 4.46634 -19.45376 0.00915 (sampled) -16.88725 4.36628 -19.32665 0.01124 (mid-point) -16.76225 4.26725 -19.19953 0.01342 (sampled) -16.63725 4.16494 -19.07275 0.01571 (mid-point) -16.51225 4.06361 -18.94597 0.01812 (sampled) -16.38725 3.97245 -18.81705 0.02065 (mid-point) -16.26225 3.88279 -18.68813 0.02328 (sampled) -16.13725 3.79092 -18.56054 0.02605 (mid-point) -16.01225 3.69926 -18.43296 0.02896 (sampled) -15.88725 3.60912 -18.30600 0.03202 (mid-point) -15.76225 3.52053 -18.17905 0.03523 (sampled) -15.63725 3.43416 -18.05159 0.03860 (mid-point) -15.51225 3.34905 -17.92414 0.04215 (sampled) -15.38725 3.26576 -17.79687 0.04588 (mid-point) -15.26225 3.18439 -17.66960 0.04980 (sampled) -15.13725 3.10553 -17.54247 0.05393 (mid-point) -15.01225 3.02844 -17.41534 0.05827 (sampled) -14.88725 2.95311 -17.28796 0.06283 (mid-point) -14.76225 2.88010 -17.16058 0.06763 (sampled) -14.63725 2.81006 -17.03346 0.07266 (mid-point) -14.51225 2.74259 -16.90633 0.07795 (sampled) -14.38725 2.67385 -16.77790 0.08352 (mid-point) -14.26225 2.59803 -16.64948 0.08941 (sampled) -14.13725 2.51475 -16.51743 0.09571 (mid-point) -14.01225 2.43392 -16.38538 0.10242 (sampled) -13.88725 2.35544 -16.25315 0.10959 (mid-point) -13.76225 2.27969 -16.12093 0.11725 (sampled) -13.63725 2.20873 -15.98731 0.12541 (mid-point) -13.51225 2.14070 -15.85369 0.13409 (sampled) -13.38725 2.07509 -15.72141 0.14333 (mid-point) -13.26225 2.01136 -15.58913 0.15316 (sampled) -13.13725 1.93822 -15.31204 0.16376 (mid-point) -13.01225 1.88298 -15.03495 0.17498 (sampled) -12.88725 1.82969 -14.79291 0.18686 (mid-point) -12.76225 1.79026 -14.55087 0.19928 (sampled) -12.63725 1.74328 -14.40303 0.21237 (mid-point) -12.51225 1.70175 -14.25520 0.22611 (sampled) -12.38725 1.66591 -14.05799 0.24045 (mid-point) -12.26225 1.64111 -13.86079 0.25522 (sampled) -12.13725 1.61637 -13.72802 0.27045 (mid-point) -12.01225 1.59687 -13.59525 0.28605 (sampled) -11.88725 1.57123 -13.45765 0.30217 (mid-point) -11.76225 1.55131 -13.32005 0.31870 (sampled) -11.63725 1.53575 -13.18108 0.33557 (mid-point) -11.51225 1.52619 -13.04211 0.35265 (sampled) -11.38725 1.51846 -12.90168 0.36991 (mid-point) -11.26225 1.51695 -12.76126 0.38720 (sampled) -11.13725 1.49682 -12.62035 0.40496 (mid-point) -11.01225 1.48253 -12.47944 0.42306 (sampled) -10.88725 1.44073 -12.34771 0.44223 (mid-point) -10.76225 1.40388 -12.21599 0.46242 (sampled) -10.63725 1.37518 -12.08489 0.48346 (mid-point) -10.51225 1.34646 -11.95379 0.50541 (sampled) -10.38725 1.32041 -11.82351 0.52823 (mid-point) -10.26225 1.29777 -11.69323 0.55185 (sampled) -10.13725 1.26530 -11.55845 0.57671 (mid-point) -10.01225 1.23876 -11.42367 0.60264 (sampled) -9.88725 1.21995 -11.28969 0.62937 (mid-point) -9.76225 1.20730 -11.15570 0.65667 (sampled) -9.63725 1.20045 -11.02122 0.68428 (mid-point) -9.51225 1.19772 -10.88673 0.71201 (sampled) -9.38725 1.20424 -10.75230 0.73945 (mid-point) -9.26225 1.21462 -10.61786 0.76642 (sampled) -9.13725 1.23224 -10.48317 0.79263 (mid-point) -9.01225 1.25578 -10.34849 0.81786 (sampled) -8.88725 1.27166 -10.20832 0.84246 (mid-point) -8.76225 1.29414 -10.06816 0.86622 (sampled) -8.63725 1.29530 -9.94252 0.88993 (mid-point) -8.51225 1.30004 -9.81687 0.91348 (sampled) -8.38725 1.29870 -9.68832 0.93707 (mid-point) -8.26225 1.30297 -9.55977 0.96050 (sampled) -8.13725 1.31272 -9.43123 0.98359 (mid-point) -8.01225 1.32702 -9.30269 1.00619 (sampled) -7.88725 1.34745 -9.17406 1.02810 (mid-point) -7.76225 1.37253 -9.04544 1.04922 (sampled) -7.63725 1.39239 -8.91570 1.06975 (mid-point) -7.51225 1.41761 -8.78596 1.08954 (sampled) -7.38725 1.43253 -8.65669 1.10893 (mid-point) -7.26225 1.45130 -8.52742 1.12782 (sampled) -7.13725 1.45271 -8.35998 1.14668 (mid-point) -7.01225 1.46313 -8.19255 1.16526 (sampled) -6.88725 1.47794 -8.04174 1.18348 (mid-point) -6.76225 1.49991 -7.89092 1.20117 (sampled) -6.63725 1.51781 -7.73705 1.21844 (mid-point) -6.51225 1.54250 -7.58318 1.23516 (sampled) -6.38725 1.57290 -7.40261 1.25124 (mid-point) -6.26225 1.61249 -7.22204 1.26655 (sampled) -6.13725 1.60757 -7.08768 1.28194 (mid-point) -6.01225 1.60724 -6.95331 1.29735 (sampled) -5.88725 1.58216 -6.81838 1.31324 (mid-point) -5.76225 1.56228 -6.68344 1.32954 (sampled) -5.63725 1.54848 -6.54974 1.34614 (mid-point) -5.51225 1.53782 -6.41605 1.36296 (sampled) -5.38725 1.53548 -6.28089 1.37984 (mid-point) -5.26225 1.53664 -6.14573 1.39669 (sampled) -5.13725 1.52596 -6.01613 1.41377 (mid-point) -5.01225 1.51933 -5.88652 1.43101 (sampled) -4.88725 1.47937 -5.72613 1.44919 (mid-point) -4.76225 1.44721 -5.56575 1.46819 (sampled) -4.63725 1.39591 -5.22481 1.48861 (mid-point) -4.51225 1.38231 -4.88388 1.50943 (sampled) -4.38725 1.36664 -4.75062 1.53074 (mid-point) -4.26225 1.35679 -4.61736 1.55235 (sampled) -4.13725 1.35187 -4.48682 1.57412 (mid-point) -4.01225 1.35169 -4.35628 1.59590 (sampled) -3.88725 1.35258 -4.23034 1.61765 (mid-point) -3.76225 1.35802 -4.10439 1.63922 (sampled) -3.63725 1.37027 -3.97868 1.66041 (mid-point) -3.51225 1.38649 -3.85297 1.68111 (sampled) -3.38725 1.40754 -3.72719 1.70119 (mid-point) -3.26225 1.43353 -3.60141 1.72056 (sampled) -3.13725 1.44843 -3.47153 1.73952 (mid-point) -3.01225 1.46862 -3.34164 1.75797 (sampled) -2.88725 1.48877 -3.20902 1.77592 (mid-point) -2.76225 1.51369 -3.07639 1.79329 (sampled) -2.63725 1.54438 -2.94296 1.80997 (mid-point) -2.51225 1.58000 -2.80953 1.82591 (sampled) -2.38725 1.57853 -2.67359 1.84188 (mid-point) -2.26225 1.58142 -2.53765 1.85779 (sampled) -2.13725 1.56954 -2.38620 1.87394 (mid-point) -2.01225 1.56475 -2.23476 1.89019 (sampled) -1.88725 1.54059 -2.09957 1.90695 (mid-point) -1.76225 1.51844 -1.96438 1.92421 (sampled) -1.63725 1.48676 -1.82986 1.94221 (mid-point) -1.51225 1.46024 -1.69534 1.96087 (sampled) -1.38725 1.43726 -1.56839 1.98013 (mid-point) -1.26225 1.41782 -1.44144 1.99992 (sampled) -1.13725 1.40311 -1.25890 2.02013 (mid-point) -1.01225 1.39908 -1.07636 2.04046 (sampled) -0.88725 1.39700 -0.94819 2.06085 (mid-point) -0.76225 1.40010 -0.82002 2.08115 (sampled) -0.63725 1.40934 -0.69012 2.10118 (mid-point) -0.51225 1.42384 -0.56022 2.12081 (sampled) -0.38725 1.44152 -0.43167 2.13995 (mid-point) -0.26225 1.46410 -0.30312 2.15852 (sampled) -0.13725 1.48530 -0.15156 2.17655 (mid-point) -0.01225 1.50915 -0.00000 2.19402 (sampled) 0.11275 1.48471 0.14940 2.21207 (mid-point) 0.23775 1.46643 0.29880 2.23057 (sampled) 0.36275 1.44222 0.42759 2.24970 (mid-point) 0.48775 1.42251 0.55638 2.26937 (sampled) 0.61275 1.40801 0.68516 2.28944 (mid-point) 0.73775 1.39855 0.81393 2.30978 (sampled) 0.86275 1.39545 0.94469 2.33021 (mid-point) 0.98775 1.39762 1.07546 2.35058 (sampled) 1.11275 1.40521 1.20384 2.37073 (mid-point) 1.23775 1.41783 1.33221 2.39052 (sampled) 1.36275 1.43492 1.51703 2.40985 (mid-point) 1.48775 1.46225 1.70184 2.42846 (sampled) 1.61275 1.48911 1.83161 2.44640 (mid-point) 1.73775 1.51988 1.96138 2.46363 (sampled) 1.86275 1.53972 2.09658 2.48041 (mid-point) 1.98775 1.56473 2.23177 2.49666 (sampled) 2.11275 1.56942 2.38288 2.51281 (mid-point) 2.23775 1.58103 2.53399 2.52873 (sampled) 2.36275 1.57894 2.67026 2.54469 (mid-point) 2.48775 1.57961 2.80653 2.56064 (sampled) 2.61275 1.54495 2.93981 2.57731 (mid-point) 2.73775 1.51521 3.07309 2.59464 (sampled) 2.86275 1.48989 3.20608 2.61256 (mid-point) 2.98775 1.46971 3.33908 2.63098 (sampled) 3.11275 1.44964 3.46834 2.64992 (mid-point) 3.23775 1.43362 3.59761 2.66928 (sampled) 3.36275 1.40752 3.72345 2.68936 (mid-point) 3.48775 1.38605 3.84929 2.71007 (sampled) 3.61275 1.36996 3.97509 2.73127 (mid-point) 3.73775 1.35902 4.10089 2.75281 (sampled) 3.86275 1.35290 4.22670 2.77455 (mid-point) 3.98775 1.35172 4.35251 2.79633 (sampled) 4.11275 1.35207 4.48294 2.81809 (mid-point) 4.23775 1.35692 4.61338 2.83970 (sampled) 4.36275 1.35247 4.94417 2.86146 (mid-point) 4.48775 1.38413 5.27496 2.88223 (sampled) 4.61275 1.41365 5.41236 2.90214 (mid-point) 4.73775 1.44863 5.54976 2.92110 (sampled) 4.86275 1.48086 5.71078 2.93924 (mid-point) 4.98775 1.52042 5.87180 2.95645 (sampled) 5.11275 1.52668 6.00138 2.97352 (mid-point) 5.23775 1.53710 6.13096 2.99036 (sampled) 5.36275 1.53493 6.26622 3.00725 (mid-point) 5.48775 1.53816 6.40148 3.02407 (sampled) 5.61275 1.54822 6.53520 3.04067 (mid-point) 5.73775 1.56257 6.66892 3.05697 (sampled) 5.86275 1.58180 6.80375 3.07287 (mid-point) 5.98775 1.60634 6.93857 3.08829 (sampled) 6.11275 1.60631 7.07171 3.10371 (mid-point) 6.23775 1.61155 7.20485 3.11903 (sampled) 6.36275 1.57260 7.38361 3.13512 (mid-point) 6.48775 1.54206 7.56236 3.15185 (sampled) 6.61275 1.51812 7.71907 3.16911 (mid-point) 6.73775 1.50155 7.87578 3.18676 (sampled) 6.86275 1.47806 8.03363 3.20497 (mid-point) 6.98775 1.46171 8.19148 3.22360 (sampled) 7.11275 1.45288 8.35164 3.24245 (mid-point) 7.23775 1.45181 8.51180 3.26132 (sampled) 7.36275 1.43119 8.64088 3.28075 (mid-point) 7.48775 1.41552 8.76997 3.30061 (sampled) 7.61275 1.39178 8.89940 3.32115 (mid-point) 7.73775 1.37148 9.02883 3.34230 (sampled) 7.86275 1.34649 9.15761 3.36425 (mid-point) 7.98775 1.32669 9.28640 3.38685 (sampled) 8.11275 1.31273 9.41437 3.40994 (mid-point) 8.23775 1.30328 9.54234 3.43337 (sampled) 8.36275 1.30059 9.67156 3.45689 (mid-point) 8.48775 1.30213 9.80077 3.48036 (sampled) 8.61275 1.29693 9.92614 3.50401 (mid-point) 8.73775 1.29469 10.05151 3.52775 (sampled) 8.86275 1.27148 10.19123 3.55236 (mid-point) 8.98775 1.25470 10.33094 3.57763 (sampled) 9.11275 1.23186 10.46566 3.60385 (mid-point) 9.23775 1.21519 10.60039 3.63080 (sampled) 9.36275 1.20425 10.73496 3.65824 (mid-point) 9.48775 1.19940 10.86953 3.68589 (sampled) 9.61275 1.20020 11.00399 3.71352 (mid-point) 9.73775 1.20658 11.13845 3.74085 (sampled) 9.86275 1.21974 11.27374 3.76759 (mid-point) 9.98775 1.23919 11.40902 3.79350 (sampled) 10.11275 1.26461 11.54169 3.81838 (mid-point) 10.23775 1.29475 11.67436 3.84212 (sampled) 10.36275 1.31891 11.80451 3.86499 (mid-point) 10.48775 1.34595 11.93466 3.88695 (sampled) 10.61275 1.37443 12.06551 3.90802 (mid-point) 10.73775 1.40549 12.19635 3.92816 (sampled) 10.86275 1.44175 12.32832 3.94730 (mid-point) 10.98775 1.48295 12.46029 3.96539 (sampled) 11.11275 1.49636 12.59843 3.98316 (mid-point) 11.23775 1.51490 12.73656 4.00050 (sampled) 11.36275 1.51727 12.87679 4.01778 (mid-point) 11.48775 1.52583 13.01702 4.03487 (sampled) 11.61275 1.53613 13.15596 4.05174 (mid-point) 11.73775 1.55243 13.29489 4.06825 (sampled) 11.86275 1.57171 13.43303 4.08435 (mid-point) 11.98775 1.59675 13.57117 4.09996 (sampled) 12.11275 1.61556 13.70625 4.11520 (mid-point) 12.23775 1.63977 13.84133 4.13000 (sampled) 12.36275 1.67125 13.97471 4.14425 (mid-point) 12.48775 1.70593 14.10809 4.15792 (sampled) 12.61275 1.73884 14.38177 4.17108 (mid-point) 12.73775 1.79126 14.65545 4.18348 (sampled) 12.86275 1.84380 14.79599 4.19518 (mid-point) 12.98775 1.89992 14.93652 4.20621 (sampled) 13.11275 1.95363 15.06966 4.21663 (mid-point) 13.23775 2.01119 15.20279 4.22647 (sampled) 13.36275 2.07400 15.33489 4.23572 (mid-point) 13.48775 2.14019 15.46699 4.24440 (sampled) 13.61275 2.20942 15.59919 4.25256 (mid-point) 13.73775 2.28171 15.73138 4.26020 (sampled) 13.86275 2.35708 15.86336 4.26736 (mid-point) 13.98775 2.43524 15.99534 4.27407 (sampled) 14.11275 2.51594 16.12734 4.28035 (mid-point) 14.23775 2.59915 16.25933 4.28624 (sampled) 14.36275 2.67212 16.38774 4.29182 (mid-point) 14.48775 2.74433 16.51616 4.29710 (sampled) 14.61275 2.81191 16.64341 4.30213 (mid-point) 14.73775 2.88170 16.77066 4.30692 (sampled) 14.86275 2.95423 16.89784 4.31148 (mid-point) 14.98775 3.02876 17.02501 4.31582 (sampled) 15.11275 3.10669 17.15251 4.31994 (mid-point) 15.23775 3.18538 17.28000 4.32386 (sampled) 15.36275 3.26673 17.40734 4.32759 (mid-point) 15.48775 3.34961 17.53468 4.33114 (sampled) 15.61275 3.43505 17.66177 4.33451 (mid-point) 15.73775 3.52220 17.78886 4.33772 (sampled) 15.86275 3.60997 17.91649 4.34077 (mid-point) 15.98775 3.69934 18.04412 4.34368 (sampled) 16.11275 3.78556 18.17366 4.34645 (mid-point) 16.23775 3.87348 18.30320 4.34911 (sampled) 16.36275 3.97310 18.43048 4.35163 (mid-point) 16.48775 4.07382 18.55775 4.35402 (sampled) 16.61275 4.16681 18.68388 4.35632 (mid-point) 16.73775 4.25941 18.81001 4.35851 (sampled) 16.86275 4.35650 18.94967 4.36061 (mid-point) 16.98775 4.44913 19.08933 4.36262 (sampled) 17.11275 4.55970 19.21963 4.36453 (mid-point) 17.23775 4.67072 19.34994 4.36635 (sampled) 17.36275 4.77317 19.47728 4.36810 (mid-point) 17.48775 4.87649 19.60462 4.36977 (sampled) Minimum radius found: 1.198 angstroms. For spherical probe approach, The geometric factor F= sum(ds/area) along channel is 4.370 angstroms**-1 This yields a macroscopic predicted molar conductance of: (1/rho)*(100/F)= (23/rho) pS, where rho is the conductivity of 1M permeant ion in ohm m. N.B. this is a macroscopic conductance - an overestimate Empirically corrected conductances currently only available With the CAPSULE option (although its not that stable!) For 1M KCl rho= 1/12 (ohm m), So Gmacro= 270 pS/M. (TAG 1 Rmin= 1.19772 Gmacro= 274.61378 Conn_Gmacro= -1.00000 ). HOLE: normal completion