*** 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 Oliver Smart
 Copyright 2014-2015 SmartSci Limited, All rights reserved.
 
 For help on HOLE suite see  http://www.smartsci.uk/hole/
 
 HOLE release 2.2.004 (24 March 2015) 
 
 NOT-FOR-PROFIT version, Usage subject to conditions set 
 out in "Licence-not-for-profit.html" (see documentation). 

 Control variables read:
! example input file run on Arseniev's gramicidin structure
! note everything preceded 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 R196Q_HCa_4hole.pdb           ! Co-ordinates in pdb format
radius /home/gchome/hole2/rad/simple.rad	! Use simple AMBER vdw radii
				! n.b. can use ~ in hole
!
! now optional cards
sphpdb R196Q_HCa-hole.sph             ! pdb format output of hole sphere centre
				! (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
ignore MG CA
cvect 0.0 0.0 1.0
cpoint -0.012 -0.001 16.441



 Input pdb filename read as:    'R196Q_HCa_4hole.pdb'
 Input vdW radius file read as: '/home/gchome/hole2/rad/simple.rad'
 point in channel:   -0.012  -0.001  16.441
 channel vector:      0.000   0.000   1.000
 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':  15.000
 Pdb format file for sphere centres: R196Q_HCa-hole.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)
 IGNORE card read so will ignore residue types: MG CA
 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/gchome/hole2/rad/simple.rad

 Have read 28156 atom records.
 From file: R196Q_HCa_4hole.pdb
 (Have ignored      8 atoms in the read)
 Will not produce graphical output

 Have opened file for pdb format output of sphere centres:  R196Q_HCa-hole.sph
  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  -1.000   0.000

  Seed integer used by ran # generator on this run   25120021

 highest radius point found:
  at point   -0.054  -0.306  16.441
  closest atom surface    3.463   O   GLY C  280
  2nd closest surface     3.463   O   GLY A  280
  found on step  766
 current point:
  at point   -0.056  -0.299  16.441
  closest atom surface    3.462   O   GLY C  280
  2nd closest surface     3.464   O   GLY A  280
  found on step  992
  no. of rejections          410
 stored as     0

 highest radius point found:
  at point   -0.058  -0.302  16.691
  closest atom surface    3.564   O   GLY C  280
  2nd closest surface     3.564   O   GLY B  280
  found on step  655
 current point:
  at point   -0.054  -0.318  16.691
  closest atom surface    3.562   O   GLY A  280
  2nd closest surface     3.565   O   GLY D  280
  found on step  960
  no. of rejections          420
 stored as     1

 highest radius point found:
  at point   -0.060  -0.307  16.941
  closest atom surface    3.676   O   GLY A  280
  2nd closest surface     3.676   O   GLY C  280
  found on step  992
  this is also current point
  no. of rejections          371
 stored as     2

 highest radius point found:
  at point   -0.062  -0.314  17.191
  closest atom surface    3.796   O   GLY A  280
  2nd closest surface     3.796   O   GLY C  280
  found on step  863
  this is also current point
  no. of rejections          425
 stored as     3

 highest radius point found:
  at point   -0.065  -0.315  17.441
  closest atom surface    3.925   O   GLY B  280
  2nd closest surface     3.925   O   GLY C  280
  found on step  994
  this is also current point
  no. of rejections          405
 stored as     4

 highest radius point found:
  at point   -0.069  -0.318  17.691
  closest atom surface    4.061   O   GLY C  280
  2nd closest surface     4.061   O   GLY B  280
  found on step  961
  this is also current point
  no. of rejections          376
 stored as     5

 highest radius point found:
  at point   -0.070  -0.324  17.941
  closest atom surface    4.203   O   GLY D  280
  2nd closest surface     4.207   O   GLY A  280
  found on step  983
  this is also current point
  no. of rejections          368
 stored as     6

 highest radius point found:
  at point   -0.077  -0.324  18.191
  closest atom surface    4.355   O   GLY B  280
  2nd closest surface     4.355   O   GLY C  280
  found on step  964
  this is also current point
  no. of rejections          388
 stored as     7

 highest radius point found:
  at point   -0.077  -0.327  18.441
  closest atom surface    4.511   O   GLY D  280
  2nd closest surface     4.512   O   GLY B  280
  found on step  491
 current point:
  at point   -0.082  -0.325  18.441
  closest atom surface    4.510   O   GLY B  280
  2nd closest surface     4.512   O   GLY C  280
  found on step  979
  no. of rejections          340
 stored as     8

 highest radius point found:
  at point   -0.070  -0.327  18.691
  closest atom surface    4.673   O   GLY B  280
  2nd closest surface     4.674   O   GLY A  280
  found on step  919
  this is also current point
  no. of rejections          336
 stored as     9

 highest radius point found:
  at point   -0.079  -0.330  18.941
  closest atom surface    4.841   O   GLY B  280
  2nd closest surface     4.842   O   GLY D  280
  found on step  989
  this is also current point
  no. of rejections          341
 stored as    10

 highest radius point found:
  at point   -0.090  -0.334  19.191
  closest atom surface    5.015   O   GLY B  280
  2nd closest surface     5.015   O   GLY D  280
  found on step  957
  this is also current point
  no. of rejections          360
 stored as    11

 highest radius point found:
  at point   -0.102  -0.338  19.441
  closest atom surface    5.193   O   GLY D  280
  2nd closest surface     5.193   O   GLY C  280
  found on step  971
  this is also current point
  no. of rejections          342
 stored as    12

 highest radius point found:
  at point   -0.104  -0.339  19.691
  closest atom surface    5.375   O   GLY B  280
  2nd closest surface     5.376   O   GLY D  280
  found on step  554
 current point:
  at point   -0.069  -0.333  19.691
  closest atom surface    5.373   O   GLY B  280
  2nd closest surface     5.373   O   GLY A  280
  found on step  962
  no. of rejections          313
 stored as    13

 highest radius point found:
  at point   -0.106  -0.342  19.941
  closest atom surface    5.562   O   GLY D  280
  2nd closest surface     5.562   O   GLY B  280
  found on step  753
 current point:
  at point   -0.094  -0.341  19.941
  closest atom surface    5.561   O   GLY D  280
  2nd closest surface     5.562   O   GLY B  280
  found on step  932
  no. of rejections          318
 stored as    14

 highest radius point found:
  at point   -0.109  -0.344  20.191
  closest atom surface    5.752   O   GLY B  280
  2nd closest surface     5.752   O   GLY D  280
  found on step  917
  this is also current point
  no. of rejections          349
 stored as    15

 highest radius point found:
  at point   -0.103  -0.346  20.441
  closest atom surface    5.945   O   GLY B  280
  2nd closest surface     5.945   O   GLY D  280
  found on step  848
 current point:
  at point   -0.081  -0.344  20.441
  closest atom surface    5.945   O   GLY B  280
  2nd closest surface     5.945   O   GLY D  280
  found on step  942
  no. of rejections          360
 stored as    16

 highest radius point found:
  at point   -0.082  -0.405  20.691
  closest atom surface    6.103   CE2 PHE A  283
  2nd closest surface     6.103   CE2 PHE C  283
  found on step  967
  this is also current point
  no. of rejections          374
 stored as    17

 highest radius point found:
  at point   -0.091  -0.395  20.941
  closest atom surface    6.240   CE2 PHE A  283
  2nd closest surface     6.241   CE2 PHE C  283
  found on step  994
  this is also current point
  no. of rejections          362
 stored as    18

 highest radius point found:
  at point   -0.095  -0.397  21.191
  closest atom surface    6.384   CE2 PHE A  283
  2nd closest surface     6.384   CE2 PHE C  283
  found on step  931
  this is also current point
  no. of rejections          352
 stored as    19

 highest radius point found:
  at point   -0.086  -0.425  21.441
  closest atom surface    6.532   CE2 PHE D  283
  2nd closest surface     6.532   CE2 PHE C  283
  found on step  721
 current point:
  at point   -0.091  -0.417  21.441
  closest atom surface    6.531   CE2 PHE C  283
  2nd closest surface     6.533   CE2 PHE A  283
  found on step  963
  no. of rejections          371
 stored as    20

 highest radius point found:
  at point   -0.094  -0.416  21.691
  closest atom surface    6.685   CE2 PHE C  283
  2nd closest surface     6.685   CE2 PHE A  283
  found on step  975
  this is also current point
  no. of rejections          354
 stored as    21

 highest radius point found:
  at point   -0.107  -0.402  21.941
  closest atom surface    6.842   CE2 PHE C  283
  2nd closest surface     6.842   CE2 PHE A  283
  found on step   11
 current point:
  at point   -0.106  -0.402  21.941
  closest atom surface    6.842   CE2 PHE A  283
  2nd closest surface     6.842   CE2 PHE C  283
  found on step  967
  no. of rejections          353
 stored as    22

 highest radius point found:
  at point   -0.094  -0.435  22.191
  closest atom surface    7.004   CE2 PHE A  283
  2nd closest surface     7.004   CE2 PHE C  283
  found on step  908
  this is also current point
  no. of rejections          383
 stored as    23

 highest radius point found:
  at point   -0.096  -0.441  22.441
  closest atom surface    7.170   CE2 PHE A  283
  2nd closest surface     7.170   CE2 PHE C  283
  found on step   10
 current point:
  at point   -0.100  -0.433  22.441
  closest atom surface    7.170   CE2 PHE C  283
  2nd closest surface     7.170   CE2 PHE A  283
  found on step  886
  no. of rejections          346
 stored as    24

 highest radius point found:
  at point   -0.098  -0.444  22.691
  closest atom surface    7.339   CE2 PHE A  283
  2nd closest surface     7.340   CE2 PHE C  283
  found on step  960
  this is also current point
  no. of rejections          339
 stored as    25

 highest radius point found:
  at point   -0.105  -0.444  22.941
  closest atom surface    7.511   CE2 PHE C  283
  2nd closest surface     7.513   CE2 PHE A  283
  found on step  766
 current point:
  at point   -0.113  -0.422  22.941
  closest atom surface    7.511   CE2 PHE A  283
  2nd closest surface     7.513   CE2 PHE C  283
  found on step  978
  no. of rejections          359
 stored as    26

 highest radius point found:
  at point   -0.111  -0.439  23.191
  closest atom surface    7.689   CE2 PHE C  283
  2nd closest surface     7.689   CE2 PHE A  283
  found on step  912
  this is also current point
  no. of rejections          356
 stored as    27

 highest radius point found:
  at point   -0.109  -0.452  23.441
  closest atom surface    7.869   CE2 PHE C  283
  2nd closest surface     7.869   CE2 PHE A  283
  found on step  910
  this is also current point
  no. of rejections          329
 stored as    28

 highest radius point found:
  at point   -0.117  -0.444  23.691
  closest atom surface    8.051   CE2 PHE C  283
  2nd closest surface     8.051   CE2 PHE A  283
  found on step  361
 current point:
  at point   -0.117  -0.446  23.691
  closest atom surface    8.050   CE2 PHE C  283
  2nd closest surface     8.052   CE2 PHE A  283
  found on step  943
  no. of rejections          326
 stored as    29

 highest radius point found:
  at point   -0.112  -0.463  23.941
  closest atom surface    8.237   CE2 PHE C  283
  2nd closest surface     8.237   CE2 PHE A  283
  found on step  963
  this is also current point
  no. of rejections          326
 stored as    30

 highest radius point found:
  at point   -0.119  -0.458  24.191
  closest atom surface    8.425   CE2 PHE A  283
  2nd closest surface     8.425   CE2 PHE C  283
  found on step  925
  this is also current point
  no. of rejections          335
 stored as    31

 highest radius point found:
  at point   -0.117  -0.471  24.441
  closest atom surface    8.616   CE2 PHE A  283
  2nd closest surface     8.617   CE2 PHE C  283
  found on step  922
  this is also current point
  no. of rejections          337
 stored as    32

 highest radius point found:
  at point   -0.124  -0.454  24.691
  closest atom surface    8.803   CZ  PHE A  283
  2nd closest surface     8.803   CZ  PHE C  283
  found on step  946
  this is also current point
  no. of rejections          355
 stored as    33

 highest radius point found:
  at point   -0.112  -0.480  24.941
  closest atom surface    8.982   CZ  PHE C  283
  2nd closest surface     8.983   CZ  PHE A  283
  found on step  950
  this is also current point
  no. of rejections          336
 stored as    34

 highest radius point found:
  at point   -0.108  -0.493  25.191
  closest atom surface    9.165   CZ  PHE C  283
  2nd closest surface     9.165   CZ  PHE A  283
  found on step  398
 current point:
  at point   -0.113  -0.485  25.191
  closest atom surface    9.164   CZ  PHE A  283
  2nd closest surface     9.165   CZ  PHE C  283
  found on step  990
  no. of rejections          329
 stored as    35

 highest radius point found:
  at point   -0.118  -0.485  25.441
  closest atom surface    9.349   CZ  PHE A  283
  2nd closest surface     9.349   CZ  PHE C  283
  found on step  898
  this is also current point
  no. of rejections          338
 stored as    36

 highest radius point found:
  at point   -0.127  -0.480  25.691
  closest atom surface    9.536   CZ  PHE A  283
  2nd closest surface     9.536   CZ  PHE C  283
  found on step  918
  this is also current point
  no. of rejections          318
 stored as    37

 highest radius point found:
  at point   -0.116  -0.504  25.941
  closest atom surface    9.726   CZ  PHE A  283
  2nd closest surface     9.726   CZ  PHE C  283
  found on step  519
 current point:
  at point   -0.130  -0.484  25.941
  closest atom surface    9.725   CZ  PHE C  283
  2nd closest surface     9.726   CZ  PHE A  283
  found on step  934
  no. of rejections          330
 stored as    38

 highest radius point found:
  at point   -0.144  -0.470  26.191
  closest atom surface    9.917   CZ  PHE C  283
  2nd closest surface     9.917   CZ  PHE A  283
  found on step  260
 current point:
  at point   -0.148  -0.466  26.191
  closest atom surface    9.917   CZ  PHE C  283
  2nd closest surface     9.917   CZ  PHE A  283
  found on step  963
  no. of rejections          328
 stored as    39

 highest radius point found:
  at point   -0.118  -0.517  26.441
  closest atom surface   10.111   CZ  PHE C  283
  2nd closest surface    10.111   CZ  PHE D  283
  found on step  551
 current point:
  at point   -0.141  -0.482  26.441
  closest atom surface   10.111   CZ  PHE A  283
  2nd closest surface    10.111   CZ  PHE C  283
  found on step  990
  no. of rejections          327
 stored as    40

 highest radius point found:
  at point   -0.126  -0.513  26.691
  closest atom surface   10.307   CZ  PHE C  283
  2nd closest surface    10.307   CZ  PHE A  283
  found on step  897
  this is also current point
  no. of rejections          308
 stored as    41

 highest radius point found:
  at point   -0.128  -0.517  26.941
  closest atom surface   10.505   CZ  PHE C  283
  2nd closest surface    10.505   CZ  PHE A  283
  found on step  204
 current point:
  at point   -0.124  -0.523  26.941
  closest atom surface   10.505   CZ  PHE C  283
  2nd closest surface    10.506   CZ  PHE A  283
  found on step  921
  no. of rejections          318
 stored as    42

 highest radius point found:
  at point   -0.130  -0.521  27.191
  closest atom surface   10.705   CZ  PHE C  283
  2nd closest surface    10.705   CZ  PHE A  283
  found on step  939
  this is also current point
  no. of rejections          322
 stored as    43

 highest radius point found:
  at point   -0.129  -0.529  27.441
  closest atom surface   10.906   CZ  PHE A  283
  2nd closest surface    10.907   CZ  PHE C  283
  found on step  242
 current point:
  at point   -0.154  -0.495  27.441
  closest atom surface   10.906   CZ  PHE C  283
  2nd closest surface    10.906   CZ  PHE A  283
  found on step  961
  no. of rejections          308
 stored as    44

 highest radius point found:
  at point   -0.130  -0.534  27.691
  closest atom surface   11.109   CZ  PHE A  283
  2nd closest surface    11.110   CZ  PHE C  283
  found on step  236
 current point:
  at point   -0.136  -0.528  27.691
  closest atom surface   11.109   CZ  PHE C  283
  2nd closest surface    11.110   CZ  PHE A  283
  found on step  904
  no. of rejections          320
 stored as    45

 highest radius point found:
  at point   -0.147  -0.518  27.941
  closest atom surface   11.314   CZ  PHE C  283
  2nd closest surface    11.314   CZ  PHE A  283
  found on step  990
  this is also current point
  no. of rejections          303
 stored as    46

 highest radius point found:
  at point   -0.143  -0.532  28.191
  closest atom surface   11.520   CZ  PHE C  283
  2nd closest surface    11.521   CZ  PHE A  283
  found on step  935
  this is also current point
  no. of rejections          297
 stored as    47

 highest radius point found:
  at point   -0.134  -0.553  28.441
  closest atom surface   11.729   CZ  PHE D  283
  2nd closest surface    11.729   CZ  PHE A  283
  found on step  972
  this is also current point
  no. of rejections          311
 stored as    48

 highest radius point found:
  at point   -0.138  -0.554  28.691
  closest atom surface   11.938   CZ  PHE C  283
  2nd closest surface    11.938   CZ  PHE A  283
  found on step  866
 current point:
  at point   -0.170  -0.507  28.691
  closest atom surface   11.937   CZ  PHE A  283
  2nd closest surface    11.937   CZ  PHE C  283
  found on step  930
  no. of rejections          289
 stored as    49

 highest radius point found:
  at point   -0.143  -0.554  28.941
  closest atom surface   12.148   CZ  PHE A  283
  2nd closest surface    12.148   CZ  PHE C  283
  found on step  901
  this is also current point
  no. of rejections          308
 stored as    50

 highest radius point found:
  at point   -0.142  -0.563  29.191
  closest atom surface   12.360   CZ  PHE C  283
  2nd closest surface    12.360   CZ  PHE A  283
  found on step  997
  this is also current point
  no. of rejections          312
 stored as    51

 highest radius point found:
  at point   -0.170  -0.530  29.441
  closest atom surface   12.573   CZ  PHE C  283
  2nd closest surface    12.573   CZ  PHE A  283
  found on step  766
 current point:
  at point   -0.153  -0.558  29.441
  closest atom surface   12.572   CZ  PHE C  283
  2nd closest surface    12.574   CZ  PHE A  283
  found on step  999
  no. of rejections          306
 stored as    52

 highest radius point found:
  at point   -0.156  -0.558  29.691
  closest atom surface   12.787   CZ  PHE C  283
  2nd closest surface    12.787   CZ  PHE A  283
  found on step  454
 current point:
  at point   -0.156  -0.557  29.691
  closest atom surface   12.787   CZ  PHE A  283
  2nd closest surface    12.788   CZ  PHE C  283
  found on step  948
  no. of rejections          313
 stored as    53

 highest radius point found:
  at point   -0.156  -0.565  29.941
  closest atom surface   13.002   CZ  PHE A  283
  2nd closest surface    13.003   CZ  PHE C  283
  found on step  643
 current point:
  at point   -0.159  -0.562  29.941
  closest atom surface   13.002   CZ  PHE C  283
  2nd closest surface    13.003   CZ  PHE A  283
  found on step  933
  no. of rejections          306
 stored as    54

 highest radius point found:
  at point   -0.158  -0.569  30.191
  closest atom surface   13.219   CZ  PHE A  283
  2nd closest surface    13.219   CZ  PHE C  283
  found on step  975
  this is also current point
  no. of rejections          285
 stored as    55

 highest radius point found:
  at point   -0.152  -0.585  30.441
  closest atom surface   13.436   CZ  PHE A  283
  2nd closest surface    13.437   CZ  PHE C  283
  found on step  857
 current point:
  at point   -0.168  -0.563  30.441
  closest atom surface   13.436   CZ  PHE A  283
  2nd closest surface    13.436   CZ  PHE C  283
  found on step  954
  no. of rejections          305
 stored as    56

 highest radius point found:
  at point   -0.156  -0.589  30.691
  closest atom surface   13.655   CZ  PHE C  283
  2nd closest surface    13.655   CZ  PHE A  283
  found on step  947
  this is also current point
  no. of rejections          290
 stored as    57

 highest radius point found:
  at point   -0.164  -0.583  30.941
  closest atom surface   13.874   CZ  PHE A  283
  2nd closest surface    13.874   CZ  PHE C  283
  found on step  843
 current point:
  at point   -0.181  -0.557  30.941
  closest atom surface   13.874   CZ  PHE A  283
  2nd closest surface    13.875   CZ  PHE C  283
  found on step  982
  no. of rejections          278
 stored as    58

 highest radius point found:
  at point   -0.163  -0.594  31.191
  closest atom surface   14.094   CZ  PHE C  283
  2nd closest surface    14.095   CZ  PHE A  283
  found on step  811
 current point:
  at point   -0.160  -0.600  31.191
  closest atom surface   14.094   CZ  PHE C  283
  2nd closest surface    14.096   CZ  PHE A  283
  found on step  987
  no. of rejections          295
 stored as    59

 highest radius point found:
  at point   -0.168  -0.593  31.441
  closest atom surface   14.316   CZ  PHE C  283
  2nd closest surface    14.316   CZ  PHE A  283
  found on step  979
  this is also current point
  no. of rejections          280
 stored as    60

 highest radius point found:
  at point   -0.185  -0.573  31.691
  closest atom surface   14.537   CZ  PHE A  283
  2nd closest surface    14.538   CZ  PHE C  283
  found on step  855
 current point:
  at point   -0.167  -0.598  31.691
  closest atom surface   14.537   CZ  PHE A  283
  2nd closest surface    14.539   CZ  PHE C  283
  found on step  995
  no. of rejections          286
 stored as    61

 highest radius point found:
  at point   -0.193  -0.572  31.941
  closest atom surface   14.760   CZ  PHE C  283
  2nd closest surface    14.760   CZ  PHE A  283
  found on step  967
  this is also current point
  no. of rejections          281
 stored as    62

 highest radius point found:
  at point   -0.166  -0.618  32.191
  closest atom surface   14.984   CZ  PHE A  283
  2nd closest surface    14.985   CZ  PHE C  283
  found on step  987
  this is also current point
  no. of rejections          240
 stored as    63

 highest radius point found:
  at point   -0.164  -0.626  32.441
  closest atom surface   15.208   CZ  PHE A  283
  2nd closest surface    15.208   CZ  PHE D  283
  found on step  999
  this is also current point
  no. of rejections          284
 This is an end! (radius above  15.0 angs)
 highest radius point found:
  at point   -0.052  -0.297  16.191
  closest atom surface    3.372   O   GLY C  280
  2nd closest surface     3.372   O   GLY A  280
  found on step  529
 current point:
  at point   -0.050  -0.317  16.191
  closest atom surface    3.371   O   GLY A  280
  2nd closest surface     3.372   O   GLY C  280
  found on step  924
  no. of rejections          419
 stored as    -1

 highest radius point found:
  at point   -0.048  -0.310  15.941
  closest atom surface    3.291   O   GLY A  280
  2nd closest surface     3.292   O   GLY C  280
  found on step  927
  this is also current point
  no. of rejections          385
 stored as    -2

 highest radius point found:
  at point   -0.029  -0.258  15.691
  closest atom surface    3.198   O   PHE D  279
  2nd closest surface     3.199   O   GLY B  280
  found on step  953
  this is also current point
  no. of rejections          374
 stored as    -3

 highest radius point found:
  at point   -0.050  -0.189  15.441
  closest atom surface    3.008   O   PHE D  279
  2nd closest surface     3.008   O   PHE B  279
  found on step  997
  this is also current point
  no. of rejections          325
 stored as    -4

 highest radius point found:
  at point   -0.058  -0.179  15.191
  closest atom surface    2.801   O   PHE B  279
  2nd closest surface     2.801   O   PHE D  279
  found on step  763
 current point:
  at point    0.024  -0.238  15.191
  closest atom surface    2.800   O   PHE B  279
  2nd closest surface     2.800   O   PHE D  279
  found on step  932
  no. of rejections          315
 stored as    -5

 highest radius point found:
  at point   -0.059  -0.178  14.941
  closest atom surface    2.597   O   PHE D  279
  2nd closest surface     2.599   O   PHE B  279
  found on step  795
 current point:
  at point   -0.013  -0.209  14.941
  closest atom surface    2.597   O   PHE D  279
  2nd closest surface     2.597   O   PHE B  279
  found on step  922
  no. of rejections          309
 stored as    -6

 highest radius point found:
  at point   -0.049  -0.181  14.691
  closest atom surface    2.399   O   PHE D  279
  2nd closest surface     2.401   O   PHE B  279
  found on step  620
 current point:
  at point    0.051  -0.252  14.691
  closest atom surface    2.399   O   PHE D  279
  2nd closest surface     2.399   O   PHE B  279
  found on step  966
  no. of rejections          310
 stored as    -7

 highest radius point found:
  at point   -0.039  -0.184  14.441
  closest atom surface    2.209   O   PHE B  279
  2nd closest surface     2.209   O   PHE D  279
  found on step  116
 current point:
  at point   -0.053  -0.174  14.441
  closest atom surface    2.208   O   PHE C  279
  2nd closest surface     2.209   O   PHE D  279
  found on step  965
  no. of rejections          327
 stored as    -8

 highest radius point found:
  at point   -0.047  -0.177  14.191
  closest atom surface    2.024   O   PHE D  279
  2nd closest surface     2.025   O   PHE B  279
  found on step  339
 current point:
  at point    0.044  -0.240  14.191
  closest atom surface    2.023   O   PHE B  279
  2nd closest surface     2.023   O   PHE D  279
  found on step  986
  no. of rejections          327
 stored as    -9

 highest radius point found:
  at point   -0.033  -0.182  13.941
  closest atom surface    1.847   O   PHE D  279
  2nd closest surface     1.848   O   PHE B  279
  found on step  999
  this is also current point
  no. of rejections          336
 stored as   -10

 highest radius point found:
  at point   -0.042  -0.173  13.691
  closest atom surface    1.680   O   PHE C  279
  2nd closest surface     1.681   O   PHE D  279
  found on step   18
 current point:
  at point   -0.005  -0.199  13.691
  closest atom surface    1.680   O   PHE D  279
  2nd closest surface     1.680   O   PHE B  279
  found on step  916
  no. of rejections          338
 stored as   -11

 highest radius point found:
  at point   -0.028  -0.179  13.441
  closest atom surface    1.525   O   PHE B  279
  2nd closest surface     1.525   O   PHE D  279
  found on step  413
 current point:
  at point   -0.008  -0.194  13.441
  closest atom surface    1.524   O   PHE D  279
  2nd closest surface     1.524   O   PHE B  279
  found on step  958
  no. of rejections          350
 stored as   -12

 highest radius point found:
  at point   -0.017  -0.184  13.191
  closest atom surface    1.381   O   PHE D  279
  2nd closest surface     1.381   O   PHE B  279
  found on step  875
  this is also current point
  no. of rejections          374
 stored as   -13

 highest radius point found:
  at point   -0.014  -0.182  12.941
  closest atom surface    1.252   O   PHE B  279
  2nd closest surface     1.252   O   PHE D  279
  found on step  558
 current point:
  at point   -0.015  -0.181  12.941
  closest atom surface    1.252   O   PHE B  279
  2nd closest surface     1.252   O   PHE D  279
  found on step  921
  no. of rejections          378
 stored as   -14

 highest radius point found:
  at point   -0.020  -0.175  12.691
  closest atom surface    1.140   O   PHE B  279
  2nd closest surface     1.140   O   PHE D  279
  found on step  929
  this is also current point
  no. of rejections          382
 stored as   -15

 highest radius point found:
  at point   -0.011  -0.177  12.441
  closest atom surface    1.045   O   PHE B  279
  2nd closest surface     1.046   O   PHE D  279
  found on step  520
 current point:
  at point    0.042  -0.216  12.441
  closest atom surface    1.045   O   PHE D  279
  2nd closest surface     1.045   O   PHE B  279
  found on step  914
  no. of rejections          372
 stored as   -16

 highest radius point found:
  at point   -0.018  -0.171  12.191
  closest atom surface    0.972   O   PHE D  279
  2nd closest surface     0.973   O   PHE B  279
  found on step  909
  this is also current point
  no. of rejections          405
 stored as   -17

 highest radius point found:
  at point   -0.003  -0.177  11.941
  closest atom surface    0.921   O   PHE B  279
  2nd closest surface     0.922   O   PHE D  279
  found on step  890
  this is also current point
  no. of rejections          393
 stored as   -18

 highest radius point found:
  at point   -0.007  -0.172  11.691
  closest atom surface    0.894   O   PHE D  279
  2nd closest surface     0.894   O   PHE B  279
  found on step  567
 current point:
  at point    0.004  -0.179  11.691
  closest atom surface    0.893   O   PHE B  279
  2nd closest surface     0.894   O   PHE D  279
  found on step  925
  no. of rejections          399
 stored as   -19

 highest radius point found:
  at point   -0.006  -0.170  11.441
  closest atom surface    0.891   O   PHE D  279
  2nd closest surface     0.892   O   PHE B  279
  found on step  960
  this is also current point
  no. of rejections          413
 stored as   -20

 highest radius point found:
  at point    0.002  -0.171  11.191
  closest atom surface    0.913   O   PHE B  279
  2nd closest surface     0.913   O   PHE D  279
  found on step  987
  this is also current point
  no. of rejections          392
 stored as   -21

 highest radius point found:
  at point    0.011  -0.174  10.941
  closest atom surface    0.958   O   PHE B  279
  2nd closest surface     0.958   O   PHE D  279
  found on step  915
  this is also current point
  no. of rejections          387
 stored as   -22

 highest radius point found:
  at point    0.020  -0.178  10.691
  closest atom surface    1.026   O   PHE B  279
  2nd closest surface     1.026   O   PHE D  279
  found on step  463
 current point:
  at point    0.032  -0.187  10.691
  closest atom surface    1.026   O   PHE D  279
  2nd closest surface     1.026   O   PHE B  279
  found on step  999
  no. of rejections          376
 stored as   -23

 highest radius point found:
  at point    0.019  -0.174  10.441
  closest atom surface    1.115   O   PHE D  279
  2nd closest surface     1.115   O   PHE B  279
  found on step  934
  this is also current point
  no. of rejections          403
 stored as   -24

 highest radius point found:
  at point    0.019  -0.174  10.191
  closest atom surface    1.213   O   GLY D  278
  2nd closest surface     1.214   O   GLY B  278
  found on step    1
 current point:
  at point    0.017  -0.179  10.191
  closest atom surface    1.210   O   GLY D  278
  2nd closest surface     1.215   O   GLY A  278
  found on step  912
  no. of rejections          375
 stored as   -25

 highest radius point found:
  at point   -0.004  -0.166   9.941
  closest atom surface    1.054   O   GLY B  278
  2nd closest surface     1.054   O   GLY D  278
  found on step  944
  this is also current point
  no. of rejections          350
 stored as   -26

 highest radius point found:
  at point    0.016  -0.168   9.691
  closest atom surface    0.909   O   GLY B  278
  2nd closest surface     0.909   O   GLY D  278
  found on step  881
 current point:
  at point    0.015  -0.167   9.691
  closest atom surface    0.909   O   GLY B  278
  2nd closest surface     0.909   O   GLY D  278
  found on step  917
  no. of rejections          356
 stored as   -27

 highest radius point found:
  at point    0.020  -0.167   9.441
  closest atom surface    0.780   O   GLY D  278
  2nd closest surface     0.781   O   GLY A  278
  found on step  998
  this is also current point
  no. of rejections          374
 stored as   -28

 highest radius point found:
  at point    0.010  -0.162   9.191
  closest atom surface    0.672   O   GLY D  278
  2nd closest surface     0.675   O   GLY B  278
  found on step  779
 current point:
  at point    0.019  -0.161   9.191
  closest atom surface    0.672   O   GLY B  278
  2nd closest surface     0.674   O   GLY D  278
  found on step  942
  no. of rejections          396
 stored as   -29

 highest radius point found:
  at point    0.020  -0.160   8.941
  closest atom surface    0.588   O   GLY B  278
  2nd closest surface     0.588   O   GLY D  278
  found on step  481
 current point:
  at point    0.012  -0.161   8.941
  closest atom surface    0.586   O   GLY D  278
  2nd closest surface     0.590   O   GLY B  278
  found on step  972
  no. of rejections          420
 stored as   -30

 highest radius point found:
  at point    0.013  -0.156   8.691
  closest atom surface    0.528   O   GLY D  278
  2nd closest surface     0.529   O   GLY B  278
  found on step  729
 current point:
  at point    0.015  -0.156   8.691
  closest atom surface    0.528   O   GLY D  278
  2nd closest surface     0.529   O   GLY B  278
  found on step  948
  no. of rejections          409
 stored as   -31

 highest radius point found:
  at point    0.016  -0.154   8.441
  closest atom surface    0.496   O   GLY D  278
  2nd closest surface     0.497   O   GLY B  278
  found on step  502
 current point:
  at point    0.023  -0.154   8.441
  closest atom surface    0.495   O   GLY A  278
  2nd closest surface     0.496   O   GLY B  278
  found on step  995
  no. of rejections          425
 stored as   -32

 highest radius point found:
  at point    0.021  -0.152   8.191
  closest atom surface    0.493   O   GLY D  278
  2nd closest surface     0.494   O   GLY B  278
  found on step  949
  this is also current point
  no. of rejections          409
 stored as   -33

 highest radius point found:
  at point    0.022  -0.147   7.941
  closest atom surface    0.517   O   GLY B  278
  2nd closest surface     0.517   O   GLY C  278
  found on step  809
 current point:
  at point    0.024  -0.148   7.941
  closest atom surface    0.517   O   GLY A  278
  2nd closest surface     0.518   O   GLY B  278
  found on step  996
  no. of rejections          459
 stored as   -34

 highest radius point found:
  at point    0.027  -0.144   7.691
  closest atom surface    0.569   O   GLY A  278
  2nd closest surface     0.570   O   GLY B  278
  found on step  280
 current point:
  at point    0.022  -0.153   7.691
  closest atom surface    0.567   O   GLY D  278
  2nd closest surface     0.568   O   GLY C  278
  found on step  969
  no. of rejections          404
 stored as   -35

 highest radius point found:
  at point    0.027  -0.152   7.441
  closest atom surface    0.647   O   GLY D  278
  2nd closest surface     0.647   O   GLY A  278
  found on step  925
  this is also current point
  no. of rejections          394
 stored as   -36

 highest radius point found:
  at point    0.029  -0.149   7.191
  closest atom surface    0.747   O   GLY C  278
  2nd closest surface     0.749   O   GLY A  278
  found on step  877
  this is also current point
  no. of rejections          374
 stored as   -37

 highest radius point found:
  at point    0.036  -0.130   6.941
  closest atom surface    0.870   O   GLY C  278
  2nd closest surface     0.871   O   GLY A  278
  found on step  880
 current point:
  at point    0.035  -0.138   6.941
  closest atom surface    0.870   O   GLY A  278
  2nd closest surface     0.870   O   GLY C  278
  found on step  990
  no. of rejections          368
 stored as   -38

 highest radius point found:
  at point    0.029  -0.132   6.691
  closest atom surface    0.875   O   VAL D  277
  2nd closest surface     0.875   O   VAL C  277
  found on step  824
 current point:
  at point    0.035  -0.142   6.691
  closest atom surface    0.871   O   VAL D  277
  2nd closest surface     0.872   O   VAL A  277
  found on step  968
  no. of rejections          368
 stored as   -39

 highest radius point found:
  at point    0.033  -0.125   6.441
  closest atom surface    0.747   O   VAL B  277
  2nd closest surface     0.747   O   VAL C  277
  found on step  996
  this is also current point
  no. of rejections          380
 stored as   -40

 highest radius point found:
  at point    0.039  -0.125   6.191
  closest atom surface    0.643   O   VAL B  277
  2nd closest surface     0.644   O   VAL C  277
  found on step  602
 current point:
  at point    0.038  -0.129   6.191
  closest atom surface    0.643   O   VAL D  277
  2nd closest surface     0.643   O   VAL A  277
  found on step 1000
  no. of rejections          429
 stored as   -41

 highest radius point found:
  at point    0.039  -0.125   5.941
  closest atom surface    0.560   O   VAL C  277
  2nd closest surface     0.561   O   VAL D  277
  found on step    1
 current point:
  at point    0.040  -0.117   5.941
  closest atom surface    0.557   O   VAL C  277
  2nd closest surface     0.559   O   VAL B  277
  found on step  971
  no. of rejections          416
 stored as   -42

 highest radius point found:
  at point    0.044  -0.118   5.691
  closest atom surface    0.502   O   VAL C  277
  2nd closest surface     0.504   O   VAL A  277
  found on step  998
  this is also current point
  no. of rejections          405
 stored as   -43

 highest radius point found:
  at point    0.043  -0.121   5.441
  closest atom surface    0.473   O   VAL C  277
  2nd closest surface     0.474   O   VAL A  277
  found on step  983
  this is also current point
  no. of rejections          398
 stored as   -44

 highest radius point found:
  at point    0.054  -0.106   5.191
  closest atom surface    0.474   O   VAL A  277
  2nd closest surface     0.474   O   VAL B  277
  found on step  917
  this is also current point
  no. of rejections          401
 stored as   -45

 highest radius point found:
  at point    0.051  -0.112   4.941
  closest atom surface    0.503   O   VAL A  277
  2nd closest surface     0.503   O   VAL C  277
  found on step  988
  this is also current point
  no. of rejections          417
 stored as   -46

 highest radius point found:
  at point    0.052  -0.112   4.691
  closest atom surface    0.560   O   VAL A  277
  2nd closest surface     0.560   O   VAL C  277
  found on step  826
 current point:
  at point    0.061  -0.099   4.691
  closest atom surface    0.560   O   VAL A  277
  2nd closest surface     0.561   O   VAL C  277
  found on step  979
  no. of rejections          396
 stored as   -47

 highest radius point found:
  at point    0.052  -0.112   4.441
  closest atom surface    0.643   O   VAL C  277
  2nd closest surface     0.644   O   VAL A  277
  found on step    1
 current point:
  at point    0.052  -0.114   4.441
  closest atom surface    0.643   O   VAL A  277
  2nd closest surface     0.644   O   VAL C  277
  found on step  989
  no. of rejections          398
 stored as   -48

 highest radius point found:
  at point    0.061  -0.099   4.191
  closest atom surface    0.749   O   VAL C  277
  2nd closest surface     0.750   O   VAL A  277
  found on step  945
  this is also current point
  no. of rejections          382
 stored as   -49

 highest radius point found:
  at point    0.070  -0.086   3.941
  closest atom surface    0.876   O   VAL C  277
  2nd closest surface     0.877   O   VAL A  277
  found on step  898
  this is also current point
  no. of rejections          377
 stored as   -50

 highest radius point found:
  at point    0.064  -0.097   3.691
  closest atom surface    1.021   O   VAL A  277
  2nd closest surface     1.021   O   VAL C  277
  found on step  961
  this is also current point
  no. of rejections          371
 stored as   -51

 highest radius point found:
  at point    0.050  -0.067   3.441
  closest atom surface    0.960   O   THR D  276
  2nd closest surface     0.961   O   THR C  276
  found on step  910
  this is also current point
  no. of rejections          379
 stored as   -52

 highest radius point found:
  at point    0.071  -0.067   3.191
  closest atom surface    0.822   O   THR B  276
  2nd closest surface     0.822   O   THR D  276
  found on step   64
 current point:
  at point    0.067  -0.067   3.191
  closest atom surface    0.822   O   THR D  276
  2nd closest surface     0.822   O   THR B  276
  found on step  955
  no. of rejections          392
 stored as   -53

 highest radius point found:
  at point    0.066  -0.065   2.941
  closest atom surface    0.700   O   THR D  276
  2nd closest surface     0.701   O   THR B  276
  found on step  746
 current point:
  at point    0.072  -0.067   2.941
  closest atom surface    0.700   O   THR D  276
  2nd closest surface     0.701   O   THR A  276
  found on step  887
  no. of rejections          377
 stored as   -54

 highest radius point found:
  at point    0.072  -0.062   2.691
  closest atom surface    0.600   O   THR B  276
  2nd closest surface     0.600   O   THR C  276
  found on step  981
  this is also current point
  no. of rejections          397
 stored as   -55

 highest radius point found:
  at point    0.075  -0.059   2.441
  closest atom surface    0.520   O   THR C  276
  2nd closest surface     0.522   O   THR A  276
  found on step  962
  this is also current point
  no. of rejections          384
 stored as   -56

 highest radius point found:
  at point    0.078  -0.063   2.191
  closest atom surface    0.467   O   THR A  276
  2nd closest surface     0.468   O   THR C  276
  found on step  902
  this is also current point
  no. of rejections          429
 stored as   -57

 highest radius point found:
  at point    0.081  -0.061   1.941
  closest atom surface    0.443   O   THR A  276
  2nd closest surface     0.444   O   THR C  276
  found on step  956
  this is also current point
  no. of rejections          404
 stored as   -58

 highest radius point found:
  at point    0.084  -0.057   1.691
  closest atom surface    0.448   O   THR C  276
  2nd closest surface     0.449   O   THR A  276
  found on step  891
  this is also current point
  no. of rejections          405
 stored as   -59

 highest radius point found:
  at point    0.086  -0.065   1.441
  closest atom surface    0.484   O   THR A  276
  2nd closest surface     0.484   O   THR C  276
  found on step  741
 current point:
  at point    0.085  -0.066   1.441
  closest atom surface    0.483   O   THR C  276
  2nd closest surface     0.484   O   THR A  276
  found on step  980
  no. of rejections          403
 stored as   -60

 highest radius point found:
  at point    0.086  -0.075   1.191
  closest atom surface    0.546   O   THR C  276
  2nd closest surface     0.547   O   THR A  276
  found on step  818
 current point:
  at point    0.094  -0.044   1.191
  closest atom surface    0.546   O   THR A  276
  2nd closest surface     0.547   O   THR C  276
  found on step  914
  no. of rejections          418
 stored as   -61

 highest radius point found:
  at point    0.096  -0.042   0.941
  closest atom surface    0.635   O   THR C  276
  2nd closest surface     0.636   O   THR A  276
  found on step  832
 current point:
  at point    0.094  -0.053   0.941
  closest atom surface    0.635   O   THR C  276
  2nd closest surface     0.636   O   THR A  276
  found on step  989
  no. of rejections          384
 stored as   -62

 highest radius point found:
  at point    0.091  -0.079   0.691
  closest atom surface    0.747   O   THR C  276
  2nd closest surface     0.747   O   THR A  276
  found on step  845
 current point:
  at point    0.099  -0.044   0.691
  closest atom surface    0.747   O   THR A  276
  2nd closest surface     0.747   O   THR C  276
  found on step  909
  no. of rejections          370
 stored as   -63

 highest radius point found:
  at point    0.096  -0.072   0.441
  closest atom surface    0.878   O   THR A  276
  2nd closest surface     0.879   O   THR C  276
  found on step  985
  this is also current point
  no. of rejections          364
 stored as   -64

 highest radius point found:
  at point    0.101  -0.060   0.191
  closest atom surface    1.027   O   THR A  276
  2nd closest surface     1.027   O   THR C  276
  found on step  743
 current point:
  at point    0.101  -0.063   0.191
  closest atom surface    1.027   O   THR A  276
  2nd closest surface     1.027   O   THR C  276
  found on step  951
  no. of rejections          391
 stored as   -65

 highest radius point found:
  at point    0.116  -0.007  -0.059
  closest atom surface    1.190   O   THR A  276
  2nd closest surface     1.190   O   THR C  276
  found on step  222
 current point:
  at point    0.117  -0.005  -0.059
  closest atom surface    1.189   O   THR A  276
  2nd closest surface     1.190   O   THR C  276
  found on step  959
  no. of rejections          358
 stored as   -66

 highest radius point found:
  at point    0.089  -0.013  -0.309
  closest atom surface    1.203   OG1 THR B  276
  2nd closest surface     1.203   OG1 THR D  276
  found on step  649
 current point:
  at point    0.077  -0.011  -0.309
  closest atom surface    1.203   OG1 THR B  276
  2nd closest surface     1.204   OG1 THR D  276
  found on step  972
  no. of rejections          407
 stored as   -67

 highest radius point found:
  at point    0.086  -0.010  -0.559
  closest atom surface    1.170   OG1 THR B  276
  2nd closest surface     1.170   OG1 THR D  276
  found on step  496
 current point:
  at point    0.081  -0.008  -0.559
  closest atom surface    1.169   OG1 THR B  276
  2nd closest surface     1.171   OG1 THR D  276
  found on step  904
  no. of rejections          394
 stored as   -68

 highest radius point found:
  at point    0.097  -0.009  -0.809
  closest atom surface    1.158   OG1 THR D  276
  2nd closest surface     1.158   OG1 THR A  276
  found on step  976
  this is also current point
  no. of rejections          390
 stored as   -69

 highest radius point found:
  at point    0.095  -0.006  -1.059
  closest atom surface    1.169   OG1 THR D  276
  2nd closest surface     1.170   OG1 THR C  276
  found on step  876
 current point:
  at point    0.098  -0.006  -1.059
  closest atom surface    1.169   OG1 THR D  276
  2nd closest surface     1.169   OG1 THR A  276
  found on step  919
  no. of rejections          425
 stored as   -70

 highest radius point found:
  at point    0.098  -0.004  -1.309
  closest atom surface    1.199   OG1 THR C  276
  2nd closest surface     1.201   OG1 THR D  276
  found on step  875
 current point:
  at point    0.096  -0.002  -1.309
  closest atom surface    1.197   OG1 THR C  276
  2nd closest surface     1.202   OG1 THR D  276
  found on step  922
  no. of rejections          403
 stored as   -71

 highest radius point found:
  at point    0.105   0.004  -1.559
  closest atom surface    1.251   OG1 THR A  276
  2nd closest surface     1.252   OG1 THR C  276
  found on step  963
  this is also current point
  no. of rejections          406
 stored as   -72

 highest radius point found:
  at point    0.107  -0.004  -1.809
  closest atom surface    1.323   OG1 THR C  276
  2nd closest surface     1.323   OG1 THR A  276
  found on step  979
  this is also current point
  no. of rejections          416
 stored as   -73

 highest radius point found:
  at point    0.111  -0.003  -2.059
  closest atom surface    1.412   OG1 THR A  276
  2nd closest surface     1.413   OG1 THR C  276
  found on step  950
  this is also current point
  no. of rejections          408
 stored as   -74

 highest radius point found:
  at point    0.117   0.015  -2.309
  closest atom surface    1.519   OG1 THR C  276
  2nd closest surface     1.520   OG1 THR A  276
  found on step  975
  this is also current point
  no. of rejections          395
 stored as   -75

 highest radius point found:
  at point    0.123   0.024  -2.559
  closest atom surface    1.642   OG1 THR A  276
  2nd closest surface     1.643   OG1 THR C  276
  found on step  992
  this is also current point
  no. of rejections          377
 stored as   -76

 highest radius point found:
  at point    0.121  -0.008  -2.809
  closest atom surface    1.779   OG1 THR A  276
  2nd closest surface     1.780   OG1 THR C  276
  found on step  953
  this is also current point
  no. of rejections          371
 stored as   -77

 highest radius point found:
  at point    0.127   0.010  -3.059
  closest atom surface    1.928   OG1 THR C  276
  2nd closest surface     1.928   OG1 THR A  276
  found on step  149
 current point:
  at point    0.129   0.025  -3.059
  closest atom surface    1.927   OG1 THR C  276
  2nd closest surface     1.929   OG1 THR A  276
  found on step  969
  no. of rejections          358
 stored as   -78

 highest radius point found:
  at point    0.128  -0.008  -3.309
  closest atom surface    2.088   OG1 THR A  276
  2nd closest surface     2.088   OG1 THR C  276
  found on step  559
 current point:
  at point    0.136   0.038  -3.309
  closest atom surface    2.087   OG1 THR A  276
  2nd closest surface     2.088   OG1 THR C  276
  found on step  889
  no. of rejections          373
 stored as   -79

 highest radius point found:
  at point    0.131  -0.010  -3.559
  closest atom surface    2.257   OG1 THR A  276
  2nd closest surface     2.257   OG1 THR C  276
  found on step  833
 current point:
  at point    0.132  -0.006  -3.559
  closest atom surface    2.257   OG1 THR A  276
  2nd closest surface     2.257   OG1 THR C  276
  found on step  942
  no. of rejections          312
 stored as   -80

 highest radius point found:
  at point    0.137   0.007  -3.809
  closest atom surface    2.434   OG1 THR A  276
  2nd closest surface     2.434   OG1 THR C  276
  found on step  933
  this is also current point
  no. of rejections          353
 stored as   -81

 highest radius point found:
  at point    0.139  -0.008  -4.059
  closest atom surface    2.619   OG1 THR A  276
  2nd closest surface     2.620   OG1 THR C  276
  found on step  325
 current point:
  at point    0.142   0.020  -4.059
  closest atom surface    2.618   OG1 THR C  276
  2nd closest surface     2.619   OG1 THR A  276
  found on step  909
  no. of rejections          334
 stored as   -82

 highest radius point found:
  at point    0.140  -0.014  -4.309
  closest atom surface    2.810   OG1 THR C  276
  2nd closest surface     2.810   OG1 THR A  276
  found on step  956
  this is also current point
  no. of rejections          320
 stored as   -83

 highest radius point found:
  at point    0.146  -0.001  -4.559
  closest atom surface    3.007   OG1 THR C  276
  2nd closest surface     3.007   OG1 THR A  276
  found on step  366
 current point:
  at point    0.146  -0.001  -4.559
  closest atom surface    3.007   OG1 THR A  276
  2nd closest surface     3.007   OG1 THR C  276
  found on step  988
  no. of rejections          323
 stored as   -84

 highest radius point found:
  at point    0.152   0.011  -4.809
  closest atom surface    3.208   OG1 THR C  276
  2nd closest surface     3.209   OG1 THR A  276
  found on step  998
  this is also current point
  no. of rejections          301
 stored as   -85

 highest radius point found:
  at point    0.157   0.021  -5.059
  closest atom surface    3.414   OG1 THR C  276
  2nd closest surface     3.414   OG1 THR A  276
  found on step  912
  this is also current point
  no. of rejections          312
 stored as   -86

 highest radius point found:
  at point    0.157  -0.005  -5.309
  closest atom surface    3.624   OG1 THR A  276
  2nd closest surface     3.625   OG1 THR C  276
  found on step  930
  this is also current point
  no. of rejections          325
 stored as   -87

 highest radius point found:
  at point    0.162   0.006  -5.559
  closest atom surface    3.837   OG1 THR A  276
  2nd closest surface     3.837   OG1 THR C  276
  found on step  881
  this is also current point
  no. of rejections          287
 stored as   -88

 highest radius point found:
  at point    0.162  -0.017  -5.809
  closest atom surface    4.053   OG1 THR A  276
  2nd closest surface     4.054   OG1 THR C  276
  found on step  159
 current point:
  at point    0.168   0.019  -5.809
  closest atom surface    4.053   OG1 THR A  276
  2nd closest surface     4.054   OG1 THR C  276
  found on step  925
  no. of rejections          278
 stored as   -89

 highest radius point found:
  at point    0.184   0.093  -6.059
  closest atom surface    4.272   OG1 THR C  276
  2nd closest surface     4.272   OG1 THR A  276
  found on step  934
  this is also current point
  no. of rejections          268
 stored as   -90

 highest radius point found:
  at point    0.190   0.106  -6.309
  closest atom surface    4.493   OG1 THR C  276
  2nd closest surface     4.494   OG1 THR A  276
  found on step  875
 current point:
  at point    0.191   0.106  -6.309
  closest atom surface    4.493   OG1 THR A  276
  2nd closest surface     4.494   OG1 THR C  276
  found on step  900
  no. of rejections          301
 stored as   -91

 highest radius point found:
  at point    0.190   0.082  -6.559
  closest atom surface    4.717   OG1 THR A  276
  2nd closest surface     4.717   OG1 THR C  276
  found on step  883
 current point:
  at point    0.177   0.017  -6.559
  closest atom surface    4.716   OG1 THR C  276
  2nd closest surface     4.717   OG1 THR A  276
  found on step  910
  no. of rejections          306
 stored as   -92

 highest radius point found:
  at point    0.168   0.104  -6.809
  closest atom surface    4.856   CB  ALA A  305
  2nd closest surface     4.857   CB  ALA C  305
  found on step  750
 current point:
  at point    0.168   0.104  -6.809
  closest atom surface    4.856   CB  ALA A  305
  2nd closest surface     4.857   CB  ALA C  305
  found on step  994
  no. of rejections          394
 stored as   -93

 highest radius point found:
  at point    0.171   0.099  -7.059
  closest atom surface    4.817   CB  ALA C  305
  2nd closest surface     4.818   CB  ALA A  305
  found on step  986
  this is also current point
  no. of rejections          448
 stored as   -94

 highest radius point found:
  at point    0.174   0.101  -7.309
  closest atom surface    4.787   CB  ALA A  305
  2nd closest surface     4.787   CB  ALA C  305
  found on step  636
 current point:
  at point    0.173   0.110  -7.309
  closest atom surface    4.787   CB  ALA C  305
  2nd closest surface     4.787   CB  ALA A  305
  found on step  957
  no. of rejections          419
 stored as   -95

 highest radius point found:
  at point    0.175   0.113  -7.559
  closest atom surface    4.766   CB  ALA C  305
  2nd closest surface     4.767   CB  ALA A  305
  found on step  355
 current point:
  at point    0.177   0.111  -7.559
  closest atom surface    4.766   CB  ALA A  305
  2nd closest surface     4.767   CB  ALA C  305
  found on step  968
  no. of rejections          403
 stored as   -96

 highest radius point found:
  at point    0.178   0.118  -7.809
  closest atom surface    4.755   CB  ALA C  305
  2nd closest surface     4.755   CB  ALA A  305
  found on step  981
  this is also current point
  no. of rejections          407
 stored as   -97

 highest radius point found:
  at point    0.182   0.121  -8.059
  closest atom surface    4.753   CB  ALA A  305
  2nd closest surface     4.753   CB  ALA C  305
  found on step  836
 current point:
  at point    0.186   0.131  -8.059
  closest atom surface    4.747   CB  ALA B  305
  2nd closest surface     4.747   CB  ALA A  305
  found on step  949
  no. of rejections          395
 stored as   -98

 highest radius point found:
  at point    0.184   0.118  -8.309
  closest atom surface    4.760   CB  ALA A  305
  2nd closest surface     4.760   CB  ALA C  305
  found on step  982
  this is also current point
  no. of rejections          440
 stored as   -99

 highest radius point found:
  at point    0.187   0.130  -8.559
  closest atom surface    4.777   CB  ALA C  305
  2nd closest surface     4.777   CB  ALA A  305
  found on step  961
  this is also current point
  no. of rejections          391
 stored as  -100

 highest radius point found:
  at point    0.189   0.135  -8.809
  closest atom surface    4.803   CB  ALA A  305
  2nd closest surface     4.803   CB  ALA C  305
  found on step  854
 current point:
  at point    0.190   0.137  -8.809
  closest atom surface    4.802   CB  ALA A  305
  2nd closest surface     4.804   CB  ALA B  305
  found on step  958
  no. of rejections          396
 stored as  -101

 highest radius point found:
  at point    0.191   0.138  -9.059
  closest atom surface    4.838   CB  ALA C  305
  2nd closest surface     4.840   CB  ALA A  305
  found on step  964
  this is also current point
  no. of rejections          407
 stored as  -102

 highest radius point found:
  at point    0.194   0.137  -9.309
  closest atom surface    4.882   CB  ALA C  305
  2nd closest surface     4.884   CB  ALA D  305
  found on step  461
 current point:
  at point    0.192   0.136  -9.309
  closest atom surface    4.880   CB  ALA C  305
  2nd closest surface     4.883   CB  ALA D  305
  found on step  998
  no. of rejections          418
 stored as  -103

 highest radius point found:
  at point    0.199   0.144  -9.559
  closest atom surface    4.935   CB  ALA A  305
  2nd closest surface     4.938   CB  ALA C  305
  found on step  915
  this is also current point
  no. of rejections          399
 stored as  -104

 highest radius point found:
  at point    0.200   0.150  -9.809
  closest atom surface    4.999   CB  ALA A  305
  2nd closest surface     4.999   CB  ALA C  305
  found on step  848
 current point:
  at point    0.200   0.149  -9.809
  closest atom surface    4.999   CB  ALA C  305
  2nd closest surface     4.999   CB  ALA A  305
  found on step  936
  no. of rejections          411
 stored as  -105

 highest radius point found:
  at point    0.205   0.155 -10.059
  closest atom surface    5.068   CB  ALA A  305
  2nd closest surface     5.071   CB  ALA B  305
  found on step  488
 current point:
  at point    0.200   0.151 -10.059
  closest atom surface    5.067   CB  ALA C  305
  2nd closest surface     5.070   CB  ALA D  305
  found on step  985
  no. of rejections          411
 stored as  -106

 highest radius point found:
  at point    0.206   0.160 -10.309
  closest atom surface    5.148   CB  ALA A  305
  2nd closest surface     5.149   CB  ALA B  305
  found on step  974
  this is also current point
  no. of rejections          406
 stored as  -107

 highest radius point found:
  at point    0.208   0.165 -10.559
  closest atom surface    5.235   CB  ALA B  305
  2nd closest surface     5.235   CB  ALA C  305
  found on step  946
  this is also current point
  no. of rejections          411
 stored as  -108

 highest radius point found:
  at point    0.208   0.165 -10.809
  closest atom surface    5.327   CB  ALA C  305
  2nd closest surface     5.330   CB  ALA D  305
  found on step    1
 current point:
  at point    0.207   0.163 -10.809
  closest atom surface    5.326   CB  ALA C  305
  2nd closest surface     5.328   CB  ALA D  305
  found on step  962
  no. of rejections          387
 stored as  -109

 highest radius point found:
  at point    0.213   0.173 -11.059
  closest atom surface    5.431   CB  ALA B  305
  2nd closest surface     5.431   CB  ALA C  305
  found on step  987
  this is also current point
  no. of rejections          398
 stored as  -110

 highest radius point found:
  at point    0.218   0.177 -11.309
  closest atom surface    5.539   CB  ALA A  305
  2nd closest surface     5.540   CB  ALA B  305
  found on step    2
 current point:
  at point    0.217   0.180 -11.309
  closest atom surface    5.537   CB  ALA B  305
  2nd closest surface     5.540   CB  ALA A  305
  found on step  963
  no. of rejections          409
 stored as  -111

 highest radius point found:
  at point    0.219   0.180 -11.559
  closest atom surface    5.656   CB  ALA B  305
  2nd closest surface     5.656   CB  ALA C  305
  found on step  920
  this is also current point
  no. of rejections          394
 stored as  -112

 highest radius point found:
  at point    0.219   0.184 -11.809
  closest atom surface    5.777   CB  ALA C  305
  2nd closest surface     5.778   CB  ALA B  305
  found on step  943
  this is also current point
  no. of rejections          383
 stored as  -113

 highest radius point found:
  at point    0.224   0.189 -12.059
  closest atom surface    5.906   CB  ALA B  305
  2nd closest surface     5.907   CB  ALA C  305
  found on step  666
 current point:
  at point    0.225   0.190 -12.059
  closest atom surface    5.905   CB  ALA B  305
  2nd closest surface     5.906   CB  ALA A  305
  found on step  992
  no. of rejections          394
 stored as  -114

 highest radius point found:
  at point    0.223   0.193 -12.309
  closest atom surface    6.038   CB  ALA C  305
  2nd closest surface     6.039   CB  ALA B  305
  found on step    3
 current point:
  at point    0.231   0.190 -12.309
  closest atom surface    6.038   CB  ALA A  305
  2nd closest surface     6.038   CB  ALA D  305
  found on step  933
  no. of rejections          403
 stored as  -115

 highest radius point found:
  at point    0.230   0.198 -12.559
  closest atom surface    6.179   CB  ALA B  305
  2nd closest surface     6.180   CB  ALA A  305
  found on step  698
 current point:
  at point    0.229   0.196 -12.559
  closest atom surface    6.178   CB  ALA D  305
  2nd closest surface     6.180   CB  ALA C  305
  found on step  985
  no. of rejections          382
 stored as  -116

 highest radius point found:
  at point    0.233   0.201 -12.809
  closest atom surface    6.324   CB  ALA D  305
  2nd closest surface     6.324   CB  ALA B  305
  found on step  962
  this is also current point
  no. of rejections          361
 stored as  -117

 highest radius point found:
  at point    0.247   0.200 -13.059
  closest atom surface    6.460   O   ALA B  305
  2nd closest surface     6.460   O   ALA D  305
  found on step  998
  this is also current point
  no. of rejections          393
 stored as  -118

 highest radius point found:
  at point    0.251   0.204 -13.309
  closest atom surface    6.549   O   ALA A  305
  2nd closest surface     6.549   O   ALA B  305
  found on step  991
  this is also current point
  no. of rejections          425
 stored as  -119

 highest radius point found:
  at point    0.230   0.209 -13.559
  closest atom surface    6.629   CG  PRO D  309
  2nd closest surface     6.630   CG  PRO B  309
  found on step  837
 current point:
  at point    0.231   0.210 -13.559
  closest atom surface    6.629   CG  PRO B  309
  2nd closest surface     6.630   CG  PRO D  309
  found on step  915
  no. of rejections          394
 stored as  -120

 highest radius point found:
  at point    0.247   0.204 -13.809
  closest atom surface    6.690   CG  PRO B  309
  2nd closest surface     6.690   CG  PRO D  309
  found on step  986
  this is also current point
  no. of rejections          410
 stored as  -121

 highest radius point found:
  at point    0.210   0.235 -14.059
  closest atom surface    6.757   CG  PRO D  309
  2nd closest surface     6.757   CG  PRO B  309
  found on step  383
 current point:
  at point    0.213   0.233 -14.059
  closest atom surface    6.757   CG  PRO B  309
  2nd closest surface     6.757   CG  PRO D  309
  found on step  940
  no. of rejections          433
 stored as  -122

 highest radius point found:
  at point    0.244   0.217 -14.309
  closest atom surface    6.831   CG  PRO D  309
  2nd closest surface     6.831   CG  PRO B  309
  found on step  937
  this is also current point
  no. of rejections          414
 stored as  -123

 highest radius point found:
  at point    0.248   0.220 -14.559
  closest atom surface    6.911   CG  PRO D  309
  2nd closest surface     6.911   CG  PRO B  309
  found on step  909
  this is also current point
  no. of rejections          394
 stored as  -124

 highest radius point found:
  at point    0.259   0.219 -14.809
  closest atom surface    6.998   CG  PRO B  309
  2nd closest surface     6.998   CG  PRO D  309
  found on step  340
 current point:
  at point    0.262   0.216 -14.809
  closest atom surface    6.997   CG  PRO D  309
  2nd closest surface     6.997   CG  PRO A  309
  found on step  934
  no. of rejections          413
 stored as  -125

 highest radius point found:
  at point    0.214   0.254 -15.059
  closest atom surface    7.091   CG  PRO D  309
  2nd closest surface     7.091   CG  PRO B  309
  found on step  331
 current point:
  at point    0.214   0.254 -15.059
  closest atom surface    7.090   CG  PRO D  309
  2nd closest surface     7.091   CG  PRO B  309
  found on step  975
  no. of rejections          404
 stored as  -126

 highest radius point found:
  at point    0.227   0.252 -15.309
  closest atom surface    7.190   CG  PRO B  309
  2nd closest surface     7.190   CG  PRO D  309
  found on step  800
 current point:
  at point    0.240   0.243 -15.309
  closest atom surface    7.189   CG  PRO D  309
  2nd closest surface     7.190   CG  PRO B  309
  found on step  916
  no. of rejections          373
 stored as  -127

 highest radius point found:
  at point    0.238   0.251 -15.559
  closest atom surface    7.294   CG  PRO B  309
  2nd closest surface     7.295   CG  PRO D  309
  found on step  620
 current point:
  at point    0.264   0.232 -15.559
  closest atom surface    7.294   CG  PRO D  309
  2nd closest surface     7.295   CG  PRO B  309
  found on step  980
  no. of rejections          379
 stored as  -128

 highest radius point found:
  at point    0.241   0.254 -15.809
  closest atom surface    7.404   CG  PRO D  309
  2nd closest surface     7.405   CG  PRO B  309
  found on step  836
 current point:
  at point    0.255   0.246 -15.809
  closest atom surface    7.404   CG  PRO B  309
  2nd closest surface     7.405   CG  PRO D  309
  found on step  977
  no. of rejections          400
 stored as  -129

 highest radius point found:
  at point    0.225   0.271 -16.059
  closest atom surface    7.520   CG  PRO B  309
  2nd closest surface     7.520   CG  PRO D  309
  found on step  972
  this is also current point
  no. of rejections          388
 stored as  -130

 highest radius point found:
  at point    0.224   0.277 -16.309
  closest atom surface    7.641   CG  PRO B  309
  2nd closest surface     7.641   CG  PRO D  309
  found on step  779
 current point:
  at point    0.263   0.251 -16.309
  closest atom surface    7.640   CG  PRO D  309
  2nd closest surface     7.641   CG  PRO B  309
  found on step  934
  no. of rejections          376
 stored as  -131

 highest radius point found:
  at point    0.234   0.277 -16.559
  closest atom surface    7.766   CG  PRO B  309
  2nd closest surface     7.767   CG  PRO D  309
  found on step  862
 current point:
  at point    0.281   0.245 -16.559
  closest atom surface    7.766   CG  PRO B  309
  2nd closest surface     7.767   CG  PRO D  309
  found on step  982
  no. of rejections          368
 stored as  -132

 highest radius point found:
  at point    0.252   0.270 -16.809
  closest atom surface    7.897   CG  PRO B  309
  2nd closest surface     7.897   CG  PRO D  309
  found on step  269
 current point:
  at point    0.283   0.249 -16.809
  closest atom surface    7.897   CG  PRO D  309
  2nd closest surface     7.897   CG  PRO B  309
  found on step  945
  no. of rejections          372
 stored as  -133

 highest radius point found:
  at point    0.278   0.258 -17.059
  closest atom surface    8.032   CG  PRO B  309
  2nd closest surface     8.032   CG  PRO D  309
  found on step  951
  this is also current point
  no. of rejections          375
 stored as  -134

 highest radius point found:
  at point    0.250   0.282 -17.309
  closest atom surface    8.171   CG  PRO D  309
  2nd closest surface     8.172   CG  PRO B  309
  found on step  995
  this is also current point
  no. of rejections          366
 stored as  -135

 highest radius point found:
  at point    0.249   0.290 -17.559
  closest atom surface    8.315   CG  PRO B  309
  2nd closest surface     8.316   CG  PRO D  309
  found on step  975
  this is also current point
  no. of rejections          378
 stored as  -136

 highest radius point found:
  at point    0.291   0.266 -17.809
  closest atom surface    8.447   CB  PRO B  309
  2nd closest surface     8.447   CB  PRO D  309
  found on step  862
 current point:
  at point    0.286   0.270 -17.809
  closest atom surface    8.447   CB  PRO B  309
  2nd closest surface     8.447   CB  PRO D  309
  found on step  991
  no. of rejections          400
 stored as  -137

 highest radius point found:
  at point    0.272   0.285 -18.059
  closest atom surface    8.489   OE2 GLU D  313
  2nd closest surface     8.493   OE2 GLU B  313
  found on step  841
 current point:
  at point    0.270   0.294 -18.059
  closest atom surface    8.487   OE2 GLU C  313
  2nd closest surface     8.488   OE2 GLU B  313
  found on step  976
  no. of rejections          401
 stored as  -138

 highest radius point found:
  at point    0.275   0.292 -18.309
  closest atom surface    8.519   OE2 GLU B  313
  2nd closest surface     8.520   OE2 GLU D  313
  found on step  985
  this is also current point
  no. of rejections          385
 stored as  -139

 highest radius point found:
  at point    0.283   0.289 -18.559
  closest atom surface    8.553   OE2 GLU D  313
  2nd closest surface     8.554   OE2 GLU B  313
  found on step  865
 current point:
  at point    0.276   0.298 -18.559
  closest atom surface    8.553   OE2 GLU B  313
  2nd closest surface     8.553   OE2 GLU C  313
  found on step  944
  no. of rejections          418
 stored as  -140

 highest radius point found:
  at point    0.286   0.293 -18.809
  closest atom surface    8.594   OE2 GLU D  313
  2nd closest surface     8.594   OE2 GLU B  313
  found on step  977
  this is also current point
  no. of rejections          430
 stored as  -141

 highest radius point found:
  at point    0.286   0.301 -19.059
  closest atom surface    8.640   OE2 GLU B  313
  2nd closest surface     8.641   OE2 GLU D  313
  found on step  911
  this is also current point
  no. of rejections          422
 stored as  -142

 highest radius point found:
  at point    0.289   0.306 -19.309
  closest atom surface    8.692   OE2 GLU B  313
  2nd closest surface     8.693   OE2 GLU D  313
  found on step  961
  this is also current point
  no. of rejections          406
 stored as  -143

 highest radius point found:
  at point    0.292   0.309 -19.559
  closest atom surface    8.750   OE2 GLU B  313
  2nd closest surface     8.751   OE2 GLU D  313
  found on step  824
 current point:
  at point    0.294   0.309 -19.559
  closest atom surface    8.749   OE2 GLU B  313
  2nd closest surface     8.752   OE2 GLU D  313
  found on step 1000
  no. of rejections          413
 stored as  -144

 highest radius point found:
  at point    0.288   0.320 -19.809
  closest atom surface    8.814   OE2 GLU C  313
  2nd closest surface     8.814   OE2 GLU B  313
  found on step  902
  this is also current point
  no. of rejections          383
 stored as  -145

 highest radius point found:
  at point    0.295   0.319 -20.059
  closest atom surface    8.883   OE2 GLU D  313
  2nd closest surface     8.884   OE2 GLU B  313
  found on step  933
  this is also current point
  no. of rejections          430
 stored as  -146

 highest radius point found:
  at point    0.296   0.326 -20.309
  closest atom surface    8.958   OE2 GLU D  313
  2nd closest surface     8.958   OE2 GLU B  313
  found on step  720
 current point:
  at point    0.299   0.320 -20.309
  closest atom surface    8.957   OE2 GLU D  313
  2nd closest surface     8.959   OE2 GLU B  313
  found on step  950
  no. of rejections          405
 stored as  -147

 highest radius point found:
  at point    0.306   0.322 -20.559
  closest atom surface    9.038   OE2 GLU B  313
  2nd closest surface     9.038   OE2 GLU D  313
  found on step  967
  this is also current point
  no. of rejections          400
 stored as  -148

 highest radius point found:
  at point    0.302   0.334 -20.809
  closest atom surface    9.123   OE2 GLU B  313
  2nd closest surface     9.123   OE2 GLU D  313
  found on step  869
 current point:
  at point    0.308   0.330 -20.809
  closest atom surface    9.121   OE2 GLU B  313
  2nd closest surface     9.124   OE2 GLU D  313
  found on step  994
  no. of rejections          381
 stored as  -149

 highest radius point found:
  at point    0.308   0.334 -21.059
  closest atom surface    9.213   OE2 GLU B  313
  2nd closest surface     9.213   OE2 GLU D  313
  found on step  843
 current point:
  at point    0.306   0.337 -21.059
  closest atom surface    9.213   OE2 GLU B  313
  2nd closest surface     9.214   OE2 GLU D  313
  found on step  959
  no. of rejections          420
 stored as  -150

 highest radius point found:
  at point    0.311   0.339 -21.309
  closest atom surface    9.308   OE2 GLU B  313
  2nd closest surface     9.308   OE2 GLU D  313
  found on step   80
 current point:
  at point    0.311   0.337 -21.309
  closest atom surface    9.308   OE2 GLU D  313
  2nd closest surface     9.309   OE2 GLU B  313
  found on step  940
  no. of rejections          405
 stored as  -151

 highest radius point found:
  at point    0.318   0.336 -21.559
  closest atom surface    9.408   OE2 GLU D  313
  2nd closest surface     9.409   OE2 GLU B  313
  found on step    2
 current point:
  at point    0.314   0.341 -21.559
  closest atom surface    9.408   OE2 GLU D  313
  2nd closest surface     9.409   OE2 GLU B  313
  found on step  990
  no. of rejections          394
 stored as  -152

 highest radius point found:
  at point    0.324   0.339 -21.809
  closest atom surface    9.513   OE2 GLU D  313
  2nd closest surface     9.513   OE2 GLU B  313
  found on step  734
 current point:
  at point    0.321   0.342 -21.809
  closest atom surface    9.513   OE2 GLU D  313
  2nd closest surface     9.513   OE2 GLU B  313
  found on step  999
  no. of rejections          388
 stored as  -153

 highest radius point found:
  at point    0.326   0.342 -22.059
  closest atom surface    9.622   OE2 GLU D  313
  2nd closest surface     9.623   OE2 GLU B  313
  found on step   13
 current point:
  at point    0.320   0.347 -22.059
  closest atom surface    9.621   OE2 GLU D  313
  2nd closest surface     9.624   OE2 GLU B  313
  found on step  994
  no. of rejections          392
 stored as  -154

 highest radius point found:
  at point    0.316   0.362 -22.309
  closest atom surface    9.736   OE2 GLU B  313
  2nd closest surface     9.736   OE2 GLU D  313
  found on step  962
  this is also current point
  no. of rejections          394
 stored as  -155

 highest radius point found:
  at point    0.324   0.359 -22.559
  closest atom surface    9.854   OE2 GLU D  313
  2nd closest surface     9.854   OE2 GLU B  313
  found on step  852
 current point:
  at point    0.334   0.349 -22.559
  closest atom surface    9.854   OE2 GLU D  313
  2nd closest surface     9.855   OE2 GLU B  313
  found on step  895
  no. of rejections          370
 stored as  -156

 highest radius point found:
  at point    0.331   0.359 -22.809
  closest atom surface    9.976   OE2 GLU D  313
  2nd closest surface     9.977   OE2 GLU B  313
  found on step  998
  this is also current point
  no. of rejections          365
 stored as  -157

 highest radius point found:
  at point    0.341   0.357 -23.059
  closest atom surface   10.102   OE2 GLU B  313
  2nd closest surface    10.103   OE2 GLU D  313
  found on step  905
  this is also current point
  no. of rejections          374
 stored as  -158

 highest radius point found:
  at point    0.327   0.378 -23.309
  closest atom surface   10.233   OE2 GLU B  313
  2nd closest surface    10.233   OE2 GLU D  313
  found on step  506
 current point:
  at point    0.331   0.374 -23.309
  closest atom surface   10.233   OE2 GLU B  313
  2nd closest surface    10.233   OE2 GLU D  313
  found on step  985
  no. of rejections          381
 stored as  -159

 highest radius point found:
  at point    0.347   0.364 -23.559
  closest atom surface   10.367   OE2 GLU D  313
  2nd closest surface    10.367   OE2 GLU B  313
  found on step  944
  this is also current point
  no. of rejections          354
 stored as  -160

 highest radius point found:
  at point    0.342   0.376 -23.809
  closest atom surface   10.504   OE2 GLU D  313
  2nd closest surface    10.505   OE2 GLU B  313
  found on step  684
 current point:
  at point    0.333   0.385 -23.809
  closest atom surface   10.504   OE2 GLU D  313
  2nd closest surface    10.505   OE2 GLU B  313
  found on step  973
  no. of rejections          396
 stored as  -161

 highest radius point found:
  at point    0.337   0.389 -24.059
  closest atom surface   10.646   OE2 GLU D  313
  2nd closest surface    10.646   OE2 GLU B  313
  found on step   57
 current point:
  at point    0.351   0.375 -24.059
  closest atom surface   10.645   OE2 GLU B  313
  2nd closest surface    10.646   OE2 GLU D  313
  found on step  942
  no. of rejections          357
 stored as  -162

 highest radius point found:
  at point    0.337   0.396 -24.309
  closest atom surface   10.790   OE2 GLU D  313
  2nd closest surface    10.790   OE2 GLU B  313
  found on step  823
 current point:
  at point    0.340   0.393 -24.309
  closest atom surface   10.790   OE2 GLU D  313
  2nd closest surface    10.791   OE2 GLU B  313
  found on step  877
  no. of rejections          354
 stored as  -163

 highest radius point found:
  at point    0.339   0.401 -24.559
  closest atom surface   10.938   OE2 GLU B  313
  2nd closest surface    10.938   OE2 GLU D  313
  found on step  960
  this is also current point
  no. of rejections          366
 stored as  -164

 highest radius point found:
  at point    0.353   0.393 -24.809
  closest atom surface   11.089   OE2 GLU B  313
  2nd closest surface    11.090   OE2 GLU D  313
  found on step  880
  this is also current point
  no. of rejections          362
 stored as  -165

 highest radius point found:
  at point    0.351   0.403 -25.059
  closest atom surface   11.244   OE2 GLU D  313
  2nd closest surface    11.244   OE2 GLU B  313
  found on step  956
  this is also current point
  no. of rejections          366
 stored as  -166

 highest radius point found:
  at point    0.352   0.410 -25.309
  closest atom surface   11.401   OE2 GLU B  313
  2nd closest surface    11.401   OE2 GLU D  313
  found on step  778
 current point:
  at point    0.354   0.407 -25.309
  closest atom surface   11.400   OE2 GLU B  313
  2nd closest surface    11.401   OE2 GLU D  313
  found on step  906
  no. of rejections          355
 stored as  -167

 highest radius point found:
  at point    0.367   0.400 -25.559
  closest atom surface   11.561   OE2 GLU B  313
  2nd closest surface    11.561   OE2 GLU D  313
  found on step  866
 current point:
  at point    0.353   0.417 -25.559
  closest atom surface   11.560   OE2 GLU B  313
  2nd closest surface    11.562   OE2 GLU D  313
  found on step  927
  no. of rejections          341
 stored as  -168

 highest radius point found:
  at point    0.368   0.406 -25.809
  closest atom surface   11.724   OE2 GLU B  313
  2nd closest surface    11.724   OE2 GLU D  313
  found on step  908
  this is also current point
  no. of rejections          368
 stored as  -169

 highest radius point found:
  at point    0.356   0.426 -26.059
  closest atom surface   11.889   OE2 GLU D  313
  2nd closest surface    11.889   OE2 GLU B  313
  found on step  912
  this is also current point
  no. of rejections          339
 stored as  -170

 highest radius point found:
  at point    0.366   0.422 -26.309
  closest atom surface   12.057   OE2 GLU D  313
  2nd closest surface    12.057   OE2 GLU B  313
  found on step  907
  this is also current point
  no. of rejections          345
 stored as  -171

 highest radius point found:
  at point    0.379   0.416 -26.559
  closest atom surface   12.227   OE2 GLU D  313
  2nd closest surface    12.228   OE2 GLU B  313
  found on step  870
 current point:
  at point    0.361   0.432 -26.559
  closest atom surface   12.227   OE2 GLU D  313
  2nd closest surface    12.229   OE2 GLU B  313
  found on step  939
  no. of rejections          341
 stored as  -172

 highest radius point found:
  at point    0.363   0.441 -26.809
  closest atom surface   12.400   OE2 GLU B  313
  2nd closest surface    12.401   OE2 GLU D  313
  found on step  965
  this is also current point
  no. of rejections          385
 stored as  -173

 highest radius point found:
  at point    0.368   0.442 -27.059
  closest atom surface   12.576   OE2 GLU B  313
  2nd closest surface    12.576   OE2 GLU D  313
  found on step  316
 current point:
  at point    0.382   0.428 -27.059
  closest atom surface   12.575   OE2 GLU B  313
  2nd closest surface    12.576   OE2 GLU D  313
  found on step  986
  no. of rejections          352
 stored as  -174

 highest radius point found:
  at point    0.389   0.426 -27.309
  closest atom surface   12.753   OE2 GLU D  313
  2nd closest surface    12.753   OE2 GLU B  313
  found on step  879
 current point:
  at point    0.375   0.441 -27.309
  closest atom surface   12.753   OE2 GLU D  313
  2nd closest surface    12.754   OE2 GLU B  313
  found on step  933
  no. of rejections          322
 stored as  -175

 highest radius point found:
  at point    0.373   0.452 -27.559
  closest atom surface   12.932   OE2 GLU B  313
  2nd closest surface    12.933   OE2 GLU D  313
  found on step  975
  this is also current point
  no. of rejections          346
 stored as  -176

 highest radius point found:
  at point    0.392   0.437 -27.809
  closest atom surface   13.114   OE2 GLU D  313
  2nd closest surface    13.115   OE2 GLU B  313
  found on step  732
 current point:
  at point    0.385   0.444 -27.809
  closest atom surface   13.114   OE2 GLU D  313
  2nd closest surface    13.115   OE2 GLU B  313
  found on step  959
  no. of rejections          318
 stored as  -177

 highest radius point found:
  at point    0.383   0.454 -28.059
  closest atom surface   13.298   OE2 GLU D  313
  2nd closest surface    13.298   OE2 GLU B  313
  found on step  853
 current point:
  at point    0.392   0.445 -28.059
  closest atom surface   13.298   OE2 GLU B  313
  2nd closest surface    13.298   OE2 GLU D  313
  found on step  999
  no. of rejections          319
 stored as  -178

 highest radius point found:
  at point    0.386   0.458 -28.309
  closest atom surface   13.483   OE2 GLU D  313
  2nd closest surface    13.483   OE2 GLU B  313
  found on step  931
  this is also current point
  no. of rejections          337
 stored as  -179

 highest radius point found:
  at point    0.389   0.462 -28.559
  closest atom surface   13.670   OE2 GLU B  313
  2nd closest surface    13.671   OE2 GLU D  313
  found on step  830
 current point:
  at point    0.401   0.449 -28.559
  closest atom surface   13.670   OE2 GLU D  313
  2nd closest surface    13.671   OE2 GLU B  313
  found on step  980
  no. of rejections          328
 stored as  -180

 highest radius point found:
  at point    0.401   0.457 -28.809
  closest atom surface   13.859   OE2 GLU D  313
  2nd closest surface    13.860   OE2 GLU B  313
  found on step  962
  this is also current point
  no. of rejections          327
 stored as  -181

 highest radius point found:
  at point    0.409   0.457 -29.059
  closest atom surface   14.050   OE2 GLU B  313
  2nd closest surface    14.051   OE2 GLU D  313
  found on step  917
  this is also current point
  no. of rejections          316
 stored as  -182

 highest radius point found:
  at point    0.416   0.455 -29.309
  closest atom surface   14.243   OE2 GLU D  313
  2nd closest surface    14.243   OE2 GLU B  313
  found on step  358
 current point:
  at point    0.420   0.451 -29.309
  closest atom surface   14.242   OE2 GLU D  313
  2nd closest surface    14.243   OE2 GLU B  313
  found on step  997
  no. of rejections          335
 stored as  -183

 highest radius point found:
  at point    0.393   0.486 -29.559
  closest atom surface   14.437   OE2 GLU D  313
  2nd closest surface    14.437   OE2 GLU B  313
  found on step  721
 current point:
  at point    0.407   0.470 -29.559
  closest atom surface   14.436   OE2 GLU D  313
  2nd closest surface    14.437   OE2 GLU B  313
  found on step  895
  no. of rejections          327
 stored as  -184

 highest radius point found:
  at point    0.412   0.474 -29.809
  closest atom surface   14.632   OE2 GLU B  313
  2nd closest surface    14.632   OE2 GLU D  313
  found on step  912
  this is also current point
  no. of rejections          304
 stored as  -185

 highest radius point found:
  at point    0.418   0.474 -30.059
  closest atom surface   14.829   OE2 GLU B  313
  2nd closest surface    14.829   OE2 GLU D  313
  found on step  965
  this is also current point
  no. of rejections          311
 stored as  -186

 highest radius point found:
  at point    0.406   0.494 -30.309
  closest atom surface   15.027   OE2 GLU B  313
  2nd closest surface    15.028   OE2 GLU D  313
  found on step  894
  this is also current point
  no. of rejections          368
 This is an end! (radius above  15.0 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
   -30.05900    14.82903   -46.63504     0.00018   (sampled)
   -29.93400    14.73034   -46.51000     0.00036 (mid-point)
   -29.80900    14.63201   -46.38497     0.00055   (sampled)
   -29.68400    14.53423   -46.25943     0.00074 (mid-point)
   -29.55900    14.43667   -46.13388     0.00093   (sampled)
   -29.43400    14.33944   -46.00737     0.00112 (mid-point)
   -29.30900    14.24262   -45.88086     0.00132   (sampled)
   -29.18400    14.14597   -45.75580     0.00152 (mid-point)
   -29.05900    14.04967   -45.63073     0.00172   (sampled)
   -28.93400    13.95439   -45.50567     0.00192 (mid-point)
   -28.80900    13.85950   -45.38061     0.00213   (sampled)
   -28.68400    13.76476   -45.25546     0.00234 (mid-point)
   -28.55900    13.67043   -45.13031     0.00255   (sampled)
   -28.43400    13.57660   -45.00529     0.00277 (mid-point)
   -28.30900    13.48319   -44.88026     0.00299   (sampled)
   -28.18400    13.39013   -44.75524     0.00321 (mid-point)
   -28.05900    13.29754   -44.63021     0.00344   (sampled)
   -27.93400    13.20536   -44.50484     0.00366 (mid-point)
   -27.80900    13.11366   -44.37947     0.00390   (sampled)
   -27.68400    13.02309   -44.25390     0.00413 (mid-point)
   -27.55900    12.93234   -44.12832     0.00437   (sampled)
   -27.43400    12.84258   -44.00235     0.00461 (mid-point)
   -27.30900    12.75266   -43.87638     0.00485   (sampled)
   -27.18400    12.66405   -43.75064     0.00510 (mid-point)
   -27.05900    12.57556   -43.62490     0.00535   (sampled)
   -26.93400    12.48774   -43.49987     0.00561 (mid-point)
   -26.80900    12.40048   -43.37484     0.00587   (sampled)
   -26.68400    12.31374   -43.24897     0.00613 (mid-point)
   -26.55900    12.22732   -43.12310     0.00640   (sampled)
   -26.43400    12.14194   -42.99791     0.00667 (mid-point)
   -26.30900    12.05717   -42.87271     0.00694   (sampled)
   -26.18400    11.97286   -42.74758     0.00722 (mid-point)
   -26.05900    11.88918   -42.62245     0.00750   (sampled)
   -25.93400    11.80610   -42.49689     0.00778 (mid-point)
   -25.80900    11.72367   -42.37133     0.00807   (sampled)
   -25.68400    11.64192   -42.24629     0.00837 (mid-point)
   -25.55900    11.56086   -42.12125     0.00866   (sampled)
   -25.43400    11.48035   -41.99593     0.00897 (mid-point)
   -25.30900    11.40055   -41.87060     0.00927   (sampled)
   -25.18400    11.32181   -41.74555     0.00958 (mid-point)
   -25.05900    11.24357   -41.62049     0.00990   (sampled)
   -24.93400    11.16619   -41.49541     0.01022 (mid-point)
   -24.80900    11.08932   -41.37032     0.01054   (sampled)
   -24.68400    11.01341   -41.24505     0.01087 (mid-point)
   -24.55900    10.93829   -41.11978     0.01120   (sampled)
   -24.43400    10.86397   -40.99475     0.01154 (mid-point)
   -24.30900    10.79041   -40.86972     0.01188   (sampled)
   -24.18400    10.71767   -40.74467     0.01223 (mid-point)
   -24.05900    10.64578   -40.61962     0.01258   (sampled)
   -23.93400    10.57470   -40.49443     0.01293 (mid-point)
   -23.80900    10.50450   -40.36923     0.01329   (sampled)
   -23.68400    10.43517   -40.24406     0.01366 (mid-point)
   -23.55900    10.36674   -40.11889     0.01403   (sampled)
   -23.43400    10.29939   -39.99332     0.01440 (mid-point)
   -23.30900    10.23285   -39.86776     0.01478   (sampled)
   -23.18400    10.16688   -39.74213     0.01517 (mid-point)
   -23.05900    10.10189   -39.61651     0.01556   (sampled)
   -22.93400    10.03878   -39.49140     0.01595 (mid-point)
   -22.80900     9.97611   -39.36629     0.01635   (sampled)
   -22.68400     9.91450   -39.24124     0.01676 (mid-point)
   -22.55900     9.85392   -39.11620     0.01717   (sampled)
   -22.43400     9.79457   -38.99112     0.01758 (mid-point)
   -22.30900     9.73579   -38.86605     0.01800   (sampled)
   -22.18400     9.67853   -38.74056     0.01843 (mid-point)
   -22.05900     9.62168   -38.61507     0.01886   (sampled)
   -21.93400     9.56679   -38.49006     0.01929 (mid-point)
   -21.80900     9.51304   -38.36504     0.01973   (sampled)
   -21.68400     9.45973   -38.24000     0.02018 (mid-point)
   -21.55900     9.40757   -38.11497     0.02063   (sampled)
   -21.43400     9.35742   -37.98990     0.02108 (mid-point)
   -21.30900     9.30817   -37.86483     0.02154   (sampled)
   -21.18400     9.25995   -37.73980     0.02200 (mid-point)
   -21.05900     9.21295   -37.61478     0.02247   (sampled)
   -20.93400     9.16710   -37.48974     0.02295 (mid-point)
   -20.80900     9.12250   -37.36469     0.02342   (sampled)
   -20.68400     9.07944   -37.23953     0.02391 (mid-point)
   -20.55900     9.03767   -37.11436     0.02439   (sampled)
   -20.43400     8.99711   -36.98924     0.02489 (mid-point)
   -20.30900     8.95785   -36.86412     0.02538   (sampled)
   -20.18400     8.91956   -36.73907     0.02588 (mid-point)
   -20.05900     8.88262   -36.61402     0.02639   (sampled)
   -19.93400     8.84779   -36.48898     0.02689 (mid-point)
   -19.80900     8.81364   -36.36394     0.02741   (sampled)
   -19.68400     8.78150   -36.23881     0.02792 (mid-point)
   -19.55900     8.75047   -36.11367     0.02844   (sampled)
   -19.43400     8.72038   -35.98866     0.02896 (mid-point)
   -19.30900     8.69172   -35.86364     0.02949   (sampled)
   -19.18400     8.66523   -35.73861     0.03002 (mid-point)
   -19.05900     8.64020   -35.61358     0.03055   (sampled)
   -18.93400     8.61641   -35.48851     0.03109 (mid-point)
   -18.80900     8.59404   -35.36345     0.03163   (sampled)
   -18.68400     8.57293   -35.23842     0.03217 (mid-point)
   -18.55900     8.55331   -35.11339     0.03271   (sampled)
   -18.43400     8.53552   -34.98833     0.03326 (mid-point)
   -18.30900     8.51858   -34.86326     0.03381   (sampled)
   -18.18400     8.50373   -34.73820     0.03436 (mid-point)
   -18.05900     8.48912   -34.61314     0.03491   (sampled)
   -17.93400     8.47205   -34.48743     0.03547 (mid-point)
   -17.80900     8.44685   -34.36173     0.03602   (sampled)
   -17.68400     8.38630   -34.23439     0.03659 (mid-point)
   -17.55900     8.31514   -34.10705     0.03716   (sampled)
   -17.43400     8.24289   -33.98199     0.03775 (mid-point)
   -17.30900     8.17141   -33.85694     0.03835   (sampled)
   -17.18400     8.10114   -33.73056     0.03895 (mid-point)
   -17.05900     8.03198   -33.60419     0.03957   (sampled)
   -16.93400     7.96383   -33.47839     0.04020 (mid-point)
   -16.80900     7.89683   -33.35259     0.04083   (sampled)
   -16.68400     7.83097   -33.22718     0.04148 (mid-point)
   -16.55900     7.76630   -33.10178     0.04214   (sampled)
   -16.43400     7.70279   -32.97668     0.04281 (mid-point)
   -16.30900     7.64051   -32.85159     0.04350   (sampled)
   -16.18400     7.57952   -32.72654     0.04419 (mid-point)
   -16.05900     7.51981   -32.60149     0.04489   (sampled)
   -15.93400     7.46147   -32.47598     0.04561 (mid-point)
   -15.80900     7.40414   -32.35046     0.04633   (sampled)
   -15.68400     7.34851   -32.22545     0.04707 (mid-point)
   -15.55900     7.29381   -32.10043     0.04782   (sampled)
   -15.43400     7.24098   -31.97531     0.04858 (mid-point)
   -15.30900     7.18958   -31.85018     0.04935   (sampled)
   -15.18400     7.13940   -31.72502     0.05013 (mid-point)
   -15.05900     7.09063   -31.59985     0.05092   (sampled)
   -14.93400     7.04352   -31.47164     0.05172 (mid-point)
   -14.80900     6.99779   -31.34343     0.05253   (sampled)
   -14.68400     6.95373   -31.21831     0.05335 (mid-point)
   -14.55900     6.91100   -31.09320     0.05419   (sampled)
   -14.43400     6.87010   -30.96817     0.05503 (mid-point)
   -14.30900     6.83080   -30.84314     0.05588   (sampled)
   -14.18400     6.79304   -30.71669     0.05675 (mid-point)
   -14.05900     6.75698   -30.59023     0.05762   (sampled)
   -13.93400     6.72253   -30.46295     0.05850 (mid-point)
   -13.80900     6.68976   -30.33566     0.05939   (sampled)
   -13.68400     6.65875   -30.21035     0.06028 (mid-point)
   -13.55900     6.62938   -30.08504     0.06119   (sampled)
   -13.43400     6.59530   -29.95955     0.06210 (mid-point)
   -13.30900     6.54910   -29.83406     0.06303   (sampled)
   -13.18400     6.50389   -29.70902     0.06397 (mid-point)
   -13.05900     6.45995   -29.58399     0.06493   (sampled)
   -12.93400     6.39514   -29.45880     0.06590 (mid-point)
   -12.80900     6.32400   -29.33360     0.06689   (sampled)
   -12.68400     6.25074   -29.20858     0.06791 (mid-point)
   -12.55900     6.17873   -29.08356     0.06895   (sampled)
   -12.43400     6.10820   -28.95850     0.07002 (mid-point)
   -12.30900     6.03823   -28.83343     0.07111   (sampled)
   -12.18400     5.97158   -28.70841     0.07223 (mid-point)
   -12.05900     5.90556   -28.58339     0.07337   (sampled)
   -11.93400     5.84089   -28.45834     0.07453 (mid-point)
   -11.80900     5.77656   -28.33330     0.07573   (sampled)
   -11.68400     5.71571   -28.20828     0.07695 (mid-point)
   -11.55900     5.65610   -28.08327     0.07819   (sampled)
   -11.43400     5.59694   -27.95826     0.07946 (mid-point)
   -11.30900     5.53883   -27.83325     0.08076   (sampled)
   -11.18400     5.48452   -27.70819     0.08208 (mid-point)
   -11.05900     5.43113   -27.58314     0.08343   (sampled)
   -10.93400     5.37833   -27.45806     0.08480 (mid-point)
   -10.80900     5.32723   -27.33297     0.08621   (sampled)
   -10.68400     5.28037   -27.20797     0.08763 (mid-point)
   -10.55900     5.23492   -27.08297     0.08908   (sampled)
   -10.43400     5.19077   -26.95794     0.09056 (mid-point)
   -10.30900     5.14790   -26.83291     0.09206   (sampled)
   -10.18400     5.10683   -26.70789     0.09359 (mid-point)
   -10.05900     5.06778   -26.58287     0.09514   (sampled)
    -9.93400     5.03217   -26.45782     0.09671 (mid-point)
    -9.80900     4.99865   -26.33277     0.09830   (sampled)
    -9.68400     4.96599   -26.20773     0.09991 (mid-point)
    -9.55900     4.93547   -26.08270     0.10155   (sampled)
    -9.43400     4.90872   -25.95763     0.10320 (mid-point)
    -9.30900     4.88237   -25.83256     0.10487   (sampled)
    -9.18400     4.85892   -25.70754     0.10655 (mid-point)
    -9.05900     4.83772   -25.58253     0.10825   (sampled)
    -8.93400     4.81942   -25.45752     0.10997 (mid-point)
    -8.80900     4.80311   -25.33251     0.11169   (sampled)
    -8.68400     4.78894   -25.20747     0.11343 (mid-point)
    -8.55900     4.77698   -25.08244     0.11517   (sampled)
    -8.43400     4.76741   -24.95729     0.11692 (mid-point)
    -8.30900     4.76019   -24.83213     0.11868   (sampled)
    -8.18400     4.75519   -24.70712     0.12044 (mid-point)
    -8.05900     4.75256   -24.58210     0.12220   (sampled)
    -7.93400     4.75259   -24.45708     0.12396 (mid-point)
    -7.80900     4.75464   -24.33207     0.12572   (sampled)
    -7.68400     4.75906   -24.20703     0.12748 (mid-point)
    -7.55900     4.76584   -24.08200     0.12923   (sampled)
    -7.43400     4.77540   -23.95686     0.13097 (mid-point)
    -7.30900     4.78719   -23.83171     0.13271   (sampled)
    -7.18400     4.80119   -23.70669     0.13443 (mid-point)
    -7.05900     4.81744   -23.58168     0.13615   (sampled)
    -6.93400     4.83583   -23.45664     0.13785 (mid-point)
    -6.80900     4.85643   -23.33161     0.13954   (sampled)
    -6.68400     4.82273   -23.20568     0.14125 (mid-point)
    -6.55900     4.71656   -23.07975     0.14304   (sampled)
    -6.43400     4.60473   -22.95422     0.14491 (mid-point)
    -6.30900     4.49338   -22.82869     0.14688   (sampled)
    -6.18400     4.38247   -22.70349     0.14896 (mid-point)
    -6.05900     4.27214   -22.57830     0.15114   (sampled)
    -5.93400     4.16199   -22.44126     0.15343 (mid-point)
    -5.80900     4.05292   -22.30422     0.15586   (sampled)
    -5.68400     3.94469   -22.17870     0.15841 (mid-point)
    -5.55900     3.83721   -22.05318     0.16111   (sampled)
    -5.43400     3.73012   -21.92805     0.16397 (mid-point)
    -5.30900     3.62383   -21.80292     0.16700   (sampled)
    -5.18400     3.51860   -21.67726     0.17022 (mid-point)
    -5.05900     3.41422   -21.55161     0.17363   (sampled)
    -4.93400     3.31074   -21.42648     0.17726 (mid-point)
    -4.80900     3.20827   -21.30135     0.18113   (sampled)
    -4.68400     3.10700   -21.17618     0.18525 (mid-point)
    -4.55900     3.00688   -21.05101     0.18965   (sampled)
    -4.43400     2.90796   -20.92582     0.19435 (mid-point)
    -4.30900     2.81036   -20.80063     0.19939   (sampled)
    -4.18400     2.71378   -20.67559     0.20480 (mid-point)
    -4.05900     2.61863   -20.55055     0.21060   (sampled)
    -3.93400     2.52557   -20.42532     0.21684 (mid-point)
    -3.80900     2.43423   -20.30009     0.22355   (sampled)
    -3.68400     2.34456   -20.17476     0.23079 (mid-point)
    -3.55900     2.25684   -20.04943     0.23860   (sampled)
    -3.43400     2.17114   -19.92442     0.24704 (mid-point)
    -3.30900     2.08766   -19.79941     0.25617   (sampled)
    -3.18400     2.00651   -19.67406     0.26605 (mid-point)
    -3.05900     1.92789   -19.54872     0.27676   (sampled)
    -2.93400     1.85193   -19.42335     0.28836 (mid-point)
    -2.80900     1.77885   -19.29798     0.30093   (sampled)
    -2.68400     1.70878   -19.17194     0.31456 (mid-point)
    -2.55900     1.64204   -19.04591     0.32932   (sampled)
    -2.43400     1.57909   -18.92079     0.34527 (mid-point)
    -2.30900     1.51935   -18.79568     0.36251   (sampled)
    -2.18400     1.46394   -18.67031     0.38108 (mid-point)
    -2.05900     1.41208   -18.54494     0.40103   (sampled)
    -1.93400     1.36526   -18.41992     0.42238 (mid-point)
    -1.80900     1.32258   -18.29490     0.44512   (sampled)
    -1.68400     1.28460   -18.16983     0.46924 (mid-point)
    -1.55900     1.25139   -18.04477     0.49464   (sampled)
    -1.43400     1.22280   -17.91965     0.52125 (mid-point)
    -1.30900     1.19929   -17.79453     0.54892   (sampled)
    -1.18400     1.18183   -17.66952     0.57741 (mid-point)
    -1.05900     1.16872   -17.54450     0.60654   (sampled)
    -0.93400     1.16064   -17.41949     0.63607 (mid-point)
    -0.80900     1.15810   -17.29447     0.66574   (sampled)
    -0.68400     1.16137   -17.16935     0.69524 (mid-point)
    -0.55900     1.16968   -17.04422     0.72432   (sampled)
    -0.43400     1.18360   -16.91920     0.75272 (mid-point)
    -0.30900     1.20294   -16.79418     0.78022   (sampled)
    -0.18400     1.22079   -16.66841     0.80692 (mid-point)
    -0.05900     1.18963   -16.54263     0.83503   (sampled)
     0.06600     1.10637   -16.41464     0.86754 (mid-point)
     0.19100     1.02664   -16.28664     0.90529   (sampled)
     0.31600     0.95051   -16.16147     0.94933 (mid-point)
     0.44100     0.87829   -16.03629     1.00091   (sampled)
     0.56600     0.81045   -15.91122     1.06149 (mid-point)
     0.69100     0.74698   -15.78616     1.13279   (sampled)
     0.81600     0.68819   -15.65978     1.21681 (mid-point)
     0.94100     0.63488   -15.53340     1.31552   (sampled)
     1.06600     0.58752   -15.40718     1.43079 (mid-point)
     1.19100     0.54640   -15.28095     1.56406   (sampled)
     1.31600     0.51167   -15.15584     1.71604 (mid-point)
     1.44100     0.48367   -15.03073     1.88612   (sampled)
     1.56600     0.46239   -14.90566     2.07221 (mid-point)
     1.69100     0.44830   -14.78060     2.27019   (sampled)
     1.81600     0.44219   -14.65557     2.47368 (mid-point)
     1.94100     0.44337   -14.53055     2.67609   (sampled)
     2.06600     0.45170   -14.40553     2.87110 (mid-point)
     2.19100     0.46739   -14.28052     3.05323   (sampled)
     2.31600     0.49053   -14.15549     3.21859 (mid-point)
     2.44100     0.51979   -14.03047     3.36586   (sampled)
     2.56600     0.55697   -13.90545     3.49412 (mid-point)
     2.69100     0.59957   -13.78044     3.60480   (sampled)
     2.81600     0.64763   -13.65539     3.69966 (mid-point)
     2.94100     0.70028   -13.53035     3.78080   (sampled)
     3.06600     0.75885   -13.40532     3.84989 (mid-point)
     3.19100     0.82199   -13.28028     3.90878   (sampled)
     3.31600     0.88913   -13.15481     3.95911 (mid-point)
     3.44100     0.96022   -13.02934     4.00227   (sampled)
     3.56600     1.02684   -12.90326     4.04000 (mid-point)
     3.69100     1.02052   -12.77718     4.07821   (sampled)
     3.81600     0.94651   -12.65203     4.12262 (mid-point)
     3.94100     0.87636   -12.52687     4.17443   (sampled)
     4.06600     0.81051   -12.40162     4.23500 (mid-point)
     4.19100     0.74940   -12.27636     4.30585   (sampled)
     4.31600     0.69331   -12.15110     4.38862 (mid-point)
     4.44100     0.64271   -12.02584     4.48495   (sampled)
     4.56600     0.59831   -11.90084     4.59610 (mid-point)
     4.69100     0.55998   -11.77584     4.72298   (sampled)
     4.81600     0.52792   -11.65084     4.86575 (mid-point)
     4.94100     0.50265   -11.52584     5.02323   (sampled)
     5.06600     0.48463   -11.40079     5.19265 (mid-point)
     5.19100     0.47382   -11.27574     5.36987   (sampled)
     5.31600     0.47003   -11.15041     5.54997 (mid-point)
     5.44100     0.47350   -11.02507     5.72744   (sampled)
     5.56600     0.48437   -10.90007     5.89703 (mid-point)
     5.69100     0.50245   -10.77506     6.05464   (sampled)
     5.81600     0.52791   -10.64999     6.19741 (mid-point)
     5.94100     0.56017   -10.52491     6.32421   (sampled)
     6.06600     0.59905   -10.39991     6.43508 (mid-point)
     6.19100     0.64345   -10.27491     6.53118   (sampled)
     6.31600     0.69256   -10.14988     6.61414 (mid-point)
     6.44100     0.74720   -10.02486     6.68541   (sampled)
     6.56600     0.80901    -9.89980     6.74620 (mid-point)
     6.69100     0.87512    -9.77474     6.79815   (sampled)
     6.81600     0.93448    -9.64968     6.84372 (mid-point)
     6.94100     0.87035    -9.52463     6.89624   (sampled)
     7.06600     0.80634    -9.39923     6.95744 (mid-point)
     7.19100     0.74719    -9.27384     7.02871   (sampled)
     7.31600     0.69457    -9.14882     7.11118 (mid-point)
     7.44100     0.64658    -9.02381     7.20636   (sampled)
     7.56600     0.60484    -8.89874     7.31512 (mid-point)
     7.69100     0.56909    -8.77368     7.43797   (sampled)
     7.81600     0.54047    -8.64864     7.57419 (mid-point)
     7.94100     0.51730    -8.52361     7.72288   (sampled)
     8.06600     0.50194    -8.39858     7.88080 (mid-point)
     8.19100     0.49343    -8.27355     8.04422   (sampled)
     8.31600     0.49116    -8.14853     8.20916 (mid-point)
     8.44100     0.49618    -8.02350     8.37077   (sampled)
     8.56600     0.50878    -7.89849     8.52448 (mid-point)
     8.69100     0.52849    -7.77347     8.66693   (sampled)
     8.81600     0.55485    -7.64840     8.79618 (mid-point)
     8.94100     0.58777    -7.52334     8.91135   (sampled)
     9.06600     0.62710    -7.39824     9.01252 (mid-point)
     9.19100     0.67188    -7.27314     9.10066   (sampled)
     9.31600     0.72337    -7.14802     9.17670 (mid-point)
     9.44100     0.78021    -7.02291     9.24207   (sampled)
     9.56600     0.84241    -6.89789     9.29814 (mid-point)
     9.69100     0.90872    -6.77287     9.34632   (sampled)
     9.81600     0.97938    -6.64748     9.38780 (mid-point)
     9.94100     1.05402    -6.52209     9.42362   (sampled)
    10.06600     1.13203    -6.39652     9.45467 (mid-point)
    10.19100     1.21340    -6.27094     9.48169   (sampled)
    10.31600     1.16553    -6.14594     9.51098 (mid-point)
    10.44100     1.11484    -6.02094     9.54299   (sampled)
    10.56600     1.06793    -5.89593     9.57788 (mid-point)
    10.69100     1.02574    -5.77091     9.61570   (sampled)
    10.81600     0.98903    -5.64581     9.65637 (mid-point)
    10.94100     0.95782    -5.52070     9.69974   (sampled)
    11.06600     0.93227    -5.39561     9.74552 (mid-point)
    11.19100     0.91257    -5.27052     9.79330   (sampled)
    11.31600     0.89860    -5.14547     9.84258 (mid-point)
    11.44100     0.89066    -5.02042     9.89273   (sampled)
    11.56600     0.88919    -4.89541     9.94306 (mid-point)
    11.69100     0.89386    -4.77040     9.99286   (sampled)
    11.81600     0.90457    -4.64536    10.04148 (mid-point)
    11.94100     0.92092    -4.52031    10.08840   (sampled)
    12.06600     0.94401    -4.39504    10.13305 (mid-point)
    12.19100     0.97229    -4.26976    10.17514   (sampled)
    12.31600     1.00626    -4.14467    10.21443 (mid-point)
    12.44100     1.04493    -4.01957    10.25087   (sampled)
    12.56600     1.08989    -3.89449    10.28437 (mid-point)
    12.69100     1.13973    -3.76941    10.31500   (sampled)
    12.81600     1.19363    -3.64433    10.34293 (mid-point)
    12.94100     1.25191    -3.51924    10.36831   (sampled)
    13.06600     1.31431    -3.39423    10.39135 (mid-point)
    13.19100     1.38054    -3.26922    10.41222   (sampled)
    13.31600     1.45089    -3.14408    10.43113 (mid-point)
    13.44100     1.52451    -3.01895    10.44825   (sampled)
    13.56600     1.60120    -2.89370    10.46376 (mid-point)
    13.69100     1.68040    -2.76845    10.47785   (sampled)
    13.81600     1.76273    -2.64328    10.49066 (mid-point)
    13.94100     1.84728    -2.51811    10.50232   (sampled)
    14.06600     1.93429    -2.39290    10.51295 (mid-point)
    14.19100     2.02350    -2.26768    10.52267   (sampled)
    14.31600     2.11511    -2.14258    10.53157 (mid-point)
    14.44100     2.20852    -2.01747    10.53972   (sampled)
    14.56600     2.30320    -1.89235    10.54722 (mid-point)
    14.69100     2.39945    -1.76724    10.55414   (sampled)
    14.81600     2.49774    -1.64214    10.56051 (mid-point)
    14.94100     2.59743    -1.51705    10.56641   (sampled)
    15.06600     2.69884    -1.39204    10.57187 (mid-point)
    15.19100     2.80066    -1.26704    10.57695   (sampled)
    15.31600     2.90393    -1.14187    10.58166 (mid-point)
    15.44100     3.00823    -1.01670    10.58606   (sampled)
    15.56600     3.10234    -0.88665    10.59019 (mid-point)
    15.69100     3.19811    -0.75660    10.59409   (sampled)
    15.81600     3.24579    -0.62857    10.59786 (mid-point)
    15.94100     3.29122    -0.50054    10.60154   (sampled)
    16.06600     3.33014    -0.37536    10.60512 (mid-point)
    16.19100     3.37151    -0.25017    10.60862   (sampled)
    16.31600     3.41579    -0.12509    10.61203 (mid-point)
    16.44100     3.46276     0.00000    10.61535   (sampled)
    16.56600     3.51193     0.12503    10.61858 (mid-point)
    16.69100     3.56363     0.25006    10.62171   (sampled)
    16.81600     3.61841     0.37510    10.62475 (mid-point)
    16.94100     3.67555     0.50013    10.62770   (sampled)
    17.06600     3.73468     0.62518    10.63055 (mid-point)
    17.19100     3.79604     0.75022    10.63331   (sampled)
    17.31600     3.85957     0.87523    10.63598 (mid-point)
    17.44100     3.92474     1.00024    10.63856   (sampled)
    17.56600     3.99196     1.12527    10.64106 (mid-point)
    17.69100     4.06111     1.25030    10.64347   (sampled)
    17.81600     4.13235     1.37534    10.64580 (mid-point)
    17.94100     4.20313     1.50038    10.64805   (sampled)
    18.06600     4.27841     1.62543    10.65023 (mid-point)
    18.19100     4.35487     1.75049    10.65233   (sampled)
    18.31600     4.43241     1.87549    10.65435 (mid-point)
    18.44100     4.51149     2.00050    10.65631   (sampled)
    18.56600     4.59148     2.12555    10.65819 (mid-point)
    18.69100     4.67292     2.25060    10.66002   (sampled)
    18.81600     4.75650     2.37569    10.66177 (mid-point)
    18.94100     4.84140     2.50077    10.66347   (sampled)
    19.06600     4.92756     2.62591    10.66511 (mid-point)
    19.19100     5.01496     2.75105    10.66669   (sampled)
    19.31600     5.10338     2.87621    10.66822 (mid-point)
    19.44100     5.19264     3.00137    10.66970   (sampled)
    19.56600     5.28370     3.12637    10.67112 (mid-point)
    19.69100     5.37501     3.25138    10.67250   (sampled)
    19.81600     5.46795     3.37639    10.67383 (mid-point)
    19.94100     5.56166     3.50140    10.67512   (sampled)
    20.06600     5.65633     3.62642    10.67636 (mid-point)
    20.19100     5.75184     3.75143    10.67756   (sampled)
    20.31600     5.84817     3.87646    10.67873 (mid-point)
    20.44100     5.94534     4.00150    10.67985   (sampled)
    20.56600     6.02541     4.13041    10.68095 (mid-point)
    20.69100     6.10267     4.25933    10.68202   (sampled)
    20.81600     6.17084     4.38452    10.68306 (mid-point)
    20.94100     6.24037     4.50970    10.68408   (sampled)
    21.06600     6.31134     4.63472    10.68508 (mid-point)
    21.19100     6.38360     4.75974    10.68606   (sampled)
    21.31600     6.45719     4.88558    10.68701 (mid-point)
    21.44100     6.53175     5.01141    10.68794   (sampled)
    21.56600     6.60773     5.13656    10.68886 (mid-point)
    21.69100     6.68484     5.26171    10.68975   (sampled)
    21.81600     6.76268     5.38708    10.69062 (mid-point)
    21.94100     6.84164     5.51246    10.69147   (sampled)
    22.06600     6.92243     5.63871    10.69230 (mid-point)
    22.19100     7.00372     5.76497    10.69311   (sampled)
    22.31600     7.08622     5.89001    10.69390 (mid-point)
    22.44100     7.16970     6.01505    10.69467   (sampled)
    22.56600     7.25382     6.14007    10.69543 (mid-point)
    22.69100     7.33888     6.26508    10.69617   (sampled)
    22.81600     7.42501     6.39012    10.69689 (mid-point)
    22.94100     7.51134     6.51517    10.69760   (sampled)
    23.06600     7.59960     6.64023    10.69828 (mid-point)
    23.19100     7.68868     6.76530    10.69896   (sampled)
    23.31600     7.77823     6.89047    10.69962 (mid-point)
    23.44100     7.86856     7.01565    10.70026   (sampled)
    23.56600     7.95953     7.14077    10.70089 (mid-point)
    23.69100     8.05124     7.26589    10.70150   (sampled)
    23.81600     8.14381     7.39126    10.70210 (mid-point)
    23.94100     8.23709     7.51663    10.70269   (sampled)
    24.06600     8.33094     7.64171    10.70326 (mid-point)
    24.19100     8.42542     7.76679    10.70382   (sampled)
    24.31600     8.52062     7.89196    10.70437 (mid-point)
    24.44100     8.61646     8.01713    10.70490   (sampled)
    24.56600     8.71111     8.14245    10.70543 (mid-point)
    24.69100     8.80322     8.26777    10.70594   (sampled)
    24.81600     8.89246     8.39361    10.70645 (mid-point)
    24.94100     8.98240     8.51944    10.70694   (sampled)
    25.06600     9.07318     8.64462    10.70742 (mid-point)
    25.19100     9.16462     8.76981    10.70790   (sampled)
    25.31600     9.25656     8.89498    10.70836 (mid-point)
    25.44100     9.34896     9.02015    10.70881   (sampled)
    25.56600     9.44221     9.14526    10.70926 (mid-point)
    25.69100     9.53606     9.27038    10.70970   (sampled)
    25.81600     9.63057     9.39608    10.71013 (mid-point)
    25.94100     9.72567     9.52178    10.71055   (sampled)
    26.06600     9.82108     9.64868    10.71096 (mid-point)
    26.19100     9.91691     9.77557    10.71137   (sampled)
    26.31600    10.01364     9.90335    10.71176 (mid-point)
    26.44100    10.11096    10.03113    10.71215   (sampled)
    26.56600    10.20869    10.15620    10.71253 (mid-point)
    26.69100    10.30693    10.28127    10.71291   (sampled)
    26.81600    10.40559    10.40630    10.71328 (mid-point)
    26.94100    10.50472    10.53133    10.71364   (sampled)
    27.06600    10.60449    10.65635    10.71399 (mid-point)
    27.19100    10.70471    10.78136    10.71434   (sampled)
    27.31600    10.80531    10.90643    10.71468 (mid-point)
    27.44100    10.90615    11.03150    10.71501   (sampled)
    27.56600    11.00745    11.15652    10.71534 (mid-point)
    27.69100    11.10915    11.28155    10.71566   (sampled)
    27.81600    11.21146    11.40710    10.71598 (mid-point)
    27.94100    11.31407    11.53266    10.71629   (sampled)
    28.06600    11.41705    11.65785    10.71660 (mid-point)
    28.19100    11.52041    11.78305    10.71690   (sampled)
    28.31600    11.62434    11.90859    10.71719 (mid-point)
    28.44100    11.72857    12.03413    10.71748   (sampled)
    28.56600    11.83304    12.15915    10.71776 (mid-point)
    28.69100    11.93780    12.28417    10.71804   (sampled)
    28.81600    12.04289    12.40920    10.71832 (mid-point)
    28.94100    12.14830    12.53422    10.71859   (sampled)
    29.06600    12.25401    12.65931    10.71885 (mid-point)
    29.19100    12.36003    12.78440    10.71911   (sampled)
    29.31600    12.46617    12.91129    10.71937 (mid-point)
    29.44100    12.57264    13.03817    10.71962   (sampled)
    29.56600    12.67982    13.16418    10.71987 (mid-point)
    29.69100    12.78730    13.29018    10.72011   (sampled)
    29.81600    12.89476    13.41523    10.72035 (mid-point)
    29.94100    13.00243    13.54027    10.72059   (sampled)
    30.06600    13.11061    13.66530    10.72082 (mid-point)
    30.19100    13.21905    13.79032    10.72104   (sampled)
    30.31600    13.32761    13.91560    10.72127 (mid-point)
    30.44100    13.43643    14.04087    10.72149   (sampled)
    30.56600    13.54579    14.16590    10.72171 (mid-point)
    30.69100    13.65496    14.29093    10.72192   (sampled)
    30.81600    13.76458    14.41603    10.72213 (mid-point)
    30.94100    13.87440    14.54113    10.72234   (sampled)
    31.06600    13.98434    14.66626    10.72254 (mid-point)
    31.19100    14.09448    14.79139    10.72274   (sampled)
    31.31600    14.20505    14.91642    10.72294 (mid-point)
    31.44100    14.31583    15.04146    10.72313   (sampled)
    31.56600    14.42641    15.16711    10.72332 (mid-point)
    31.69100    14.53717    15.29277    10.72351   (sampled)
    31.81600    14.64863    15.41783    10.72370 (mid-point)
    31.94100    14.76021    15.54289    10.72388   (sampled)
    32.06600    14.87207    15.67074    10.72406 (mid-point)
    32.19100    14.98408    15.79859    10.72424   (sampled)

 Minimum radius found:      0.442 angstroms.



 For spherical probe approach, The geometric factor
         F= sum(ds/area) along channel is   10.724 angstroms**-1
 This yields a macroscopic predicted molar conductance of:
   (1/rho)*(100/F)= (9.3/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= 110 pS/M.
  (TAG      1   Rmin=     0.44219   Gmacro=   111.89609 Conn_Gmacro=    -1.00000 ).
 HOLE: normal completion