*** 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.
 
 Originally written by Oliver Smart at Birkbeck College from April 1992.
 Copyright 1993-2005 Oliver Smart
 Copyright 2014-2015 SmartSci Limited.
 Copyright 2016 Oliver Smart.
 
 For help on HOLE suite see  http://www.holeprogram.org/
 
 HOLE release SOURCE DISTRIBUTION (?) 
 
 3rd party build, Strictly no distribution to others. 
 Not to be used without a signed license agreement 

 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 5tji_4hole.pdb           ! Co-ordinates in pdb format
radius simple.rad	! Use simple AMBER vdw radii
				! n.b. can use ~ in hole
!
! now optional cards
sphpdb 5tji-hole.sph             ! pdb format output of hole sphere centre info
				! (for use in sph_process program)
!endrad 5.			! This is the pore radius that is taken
                                ! as where channel ends. 5.0 Angstroms is good
                                ! for a narrow channel
ignore K MG CA
cvect 0.0 0.0 1.0
cpoint -0.012 -0.001 16.441



 Input pdb filename read as:    '5tji_4hole.pdb'
 Input vdW radius file read as: '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: 5tji-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: K 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: simple.rad

 Have read 27684 atom records.
 From file: 5tji_4hole.pdb
 Will not produce graphical output

 Have opened file for pdb format output of sphere centres:  5tji-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    5193309

 highest radius point found:
  at point    0.131   0.028  16.441
  closest atom surface    2.601   O   GLY A  280
  2nd closest surface     2.604   O   GLY D  280
  found on step  415
 current point:
  at point    0.129   0.022  16.441
  closest atom surface    2.600   O   GLY C  280
  2nd closest surface     2.602   O   GLY A  280
  found on step  898
  no. of rejections          394
 stored as     0

 highest radius point found:
  at point    0.133   0.033  16.691
  closest atom surface    2.714   O   GLY A  280
  2nd closest surface     2.716   O   GLY C  280
  found on step  717
 current point:
  at point    0.129   0.039  16.691
  closest atom surface    2.714   O   GLY D  280
  2nd closest surface     2.717   O   GLY B  280
  found on step  987
  no. of rejections          395
 stored as     1

 highest radius point found:
  at point    0.133   0.044  16.941
  closest atom surface    2.839   O   GLY D  280
  2nd closest surface     2.839   O   GLY A  280
  found on step  947
  this is also current point
  no. of rejections          392
 stored as     2

 highest radius point found:
  at point    0.134   0.049  17.191
  closest atom surface    2.973   O   GLY C  280
  2nd closest surface     2.973   O   GLY B  280
  found on step  206
 current point:
  at point    0.135   0.049  17.191
  closest atom surface    2.973   O   GLY C  280
  2nd closest surface     2.973   O   GLY B  280
  found on step  922
  no. of rejections          360
 stored as     3

 highest radius point found:
  at point    0.138   0.056  17.441
  closest atom surface    3.115   O   GLY C  280
  2nd closest surface     3.116   O   GLY A  280
  found on step  468
 current point:
  at point    0.138   0.064  17.441
  closest atom surface    3.112   O   GLY D  280
  2nd closest surface     3.116   O   GLY B  280
  found on step  968
  no. of rejections          360
 stored as     4

 highest radius point found:
  at point    0.140   0.066  17.691
  closest atom surface    3.268   O   GLY B  280
  2nd closest surface     3.268   O   GLY D  280
  found on step  942
  this is also current point
  no. of rejections          355
 stored as     5

 highest radius point found:
  at point    0.143   0.075  17.941
  closest atom surface    3.427   O   GLY D  280
  2nd closest surface     3.427   O   GLY B  280
  found on step  908
  this is also current point
  no. of rejections          346
 stored as     6

 highest radius point found:
  at point    0.146   0.082  18.191
  closest atom surface    3.594   O   GLY A  280
  2nd closest surface     3.594   O   GLY D  280
  found on step  970
  this is also current point
  no. of rejections          359
 stored as     7

 highest radius point found:
  at point    0.150   0.091  18.441
  closest atom surface    3.766   O   GLY D  280
  2nd closest surface     3.766   O   GLY A  280
  found on step  615
 current point:
  at point    0.147   0.087  18.441
  closest atom surface    3.765   O   GLY C  280
  2nd closest surface     3.766   O   GLY B  280
  found on step  944
  no. of rejections          361
 stored as     8

 highest radius point found:
  at point    0.151   0.098  18.691
  closest atom surface    3.945   O   GLY D  280
  2nd closest surface     3.945   O   GLY B  280
  found on step  923
  this is also current point
  no. of rejections          325
 stored as     9

 highest radius point found:
  at point    0.156   0.102  18.941
  closest atom surface    4.128   O   GLY C  280
  2nd closest surface     4.128   O   GLY A  280
  found on step  647
 current point:
  at point    0.152   0.102  18.941
  closest atom surface    4.127   O   GLY C  280
  2nd closest surface     4.128   O   GLY B  280
  found on step  985
  no. of rejections          306
 stored as    10

 highest radius point found:
  at point    0.158   0.113  19.191
  closest atom surface    4.318   O   GLY A  280
  2nd closest surface     4.318   O   GLY D  280
  found on step  904
  this is also current point
  no. of rejections          334
 stored as    11

 highest radius point found:
  at point    0.160   0.121  19.441
  closest atom surface    4.511   O   GLY D  280
  2nd closest surface     4.511   O   GLY A  280
  found on step  968
  this is also current point
  no. of rejections          295
 stored as    12

 highest radius point found:
  at point    0.164   0.134  19.691
  closest atom surface    4.705   O   GLY D  280
  2nd closest surface     4.708   O   GLY A  280
  found on step  805
 current point:
  at point    0.169   0.133  19.691
  closest atom surface    4.705   O   GLY A  280
  2nd closest surface     4.705   O   GLY D  280
  found on step  900
  no. of rejections          330
 stored as    13

 highest radius point found:
  at point    0.167   0.136  19.941
  closest atom surface    4.908   O   GLY A  280
  2nd closest surface     4.909   O   GLY D  280
  found on step  971
  this is also current point
  no. of rejections          327
 stored as    14

 highest radius point found:
  at point    0.170   0.141  20.191
  closest atom surface    5.112   O   GLY C  280
  2nd closest surface     5.112   O   GLY A  280
  found on step  937
  this is also current point
  no. of rejections          327
 stored as    15

 highest radius point found:
  at point    0.169   0.153  20.441
  closest atom surface    5.319   O   GLY B  280
  2nd closest surface     5.320   O   GLY D  280
  found on step  987
  this is also current point
  no. of rejections          302
 stored as    16

 highest radius point found:
  at point    0.175   0.160  20.691
  closest atom surface    5.530   O   GLY D  280
  2nd closest surface     5.530   O   GLY A  280
  found on step  801
 current point:
  at point    0.173   0.159  20.691
  closest atom surface    5.530   O   GLY B  280
  2nd closest surface     5.530   O   GLY D  280
  found on step  992
  no. of rejections          314
 stored as    17

 highest radius point found:
  at point    0.175   0.160  20.941
  closest atom surface    5.739   O   GLY C  280
  2nd closest surface     5.742   O   GLY B  280
  found on step    1
 current point:
  at point    0.183   0.159  20.941
  closest atom surface    5.739   O   GLY C  280
  2nd closest surface     5.739   O   GLY A  280
  found on step  952
  no. of rejections          305
 stored as    18

 highest radius point found:
  at point    0.179   0.174  21.191
  closest atom surface    5.957   O   GLY B  280
  2nd closest surface     5.957   O   GLY C  280
  found on step  885
 current point:
  at point    0.178   0.175  21.191
  closest atom surface    5.957   O   GLY B  280
  2nd closest surface     5.957   O   GLY D  280
  found on step 1000
  no. of rejections          290
 stored as    19

 highest radius point found:
  at point    0.183   0.181  21.441
  closest atom surface    6.173   O   GLY C  280
  2nd closest surface     6.174   O   GLY A  280
  found on step  823
 current point:
  at point    0.181   0.189  21.441
  closest atom surface    6.171   O   GLY D  280
  2nd closest surface     6.173   O   GLY B  280
  found on step  935
  no. of rejections          350
 stored as    20

 highest radius point found:
  at point    0.185   0.189  21.691
  closest atom surface    6.339   CE2 PHE C  283
  2nd closest surface     6.339   CE2 PHE B  283
  found on step  966
  this is also current point
  no. of rejections          389
 stored as    21

 highest radius point found:
  at point    0.186   0.202  21.941
  closest atom surface    6.471   CE2 PHE D  283
  2nd closest surface     6.472   CE2 PHE A  283
  found on step  788
 current point:
  at point    0.190   0.198  21.941
  closest atom surface    6.470   CE2 PHE A  283
  2nd closest surface     6.473   CE2 PHE C  283
  found on step  993
  no. of rejections          384
 stored as    22

 highest radius point found:
  at point    0.190   0.205  22.191
  closest atom surface    6.612   CE2 PHE B  283
  2nd closest surface     6.612   CE2 PHE A  283
  found on step  933
  this is also current point
  no. of rejections          374
 stored as    23

 highest radius point found:
  at point    0.191   0.212  22.441
  closest atom surface    6.754   CE2 PHE B  283
  2nd closest surface     6.756   CE2 PHE C  283
  found on step  988
  this is also current point
  no. of rejections          349
 stored as    24

 highest radius point found:
  at point    0.195   0.223  22.691
  closest atom surface    6.904   CE2 PHE A  283
  2nd closest surface     6.904   CE2 PHE D  283
  found on step  746
 current point:
  at point    0.196   0.221  22.691
  closest atom surface    6.904   CE2 PHE A  283
  2nd closest surface     6.905   CE2 PHE C  283
  found on step  975
  no. of rejections          401
 stored as    25

 highest radius point found:
  at point    0.200   0.228  22.941
  closest atom surface    7.057   CE2 PHE A  283
  2nd closest surface     7.058   CE2 PHE C  283
  found on step  955
  this is also current point
  no. of rejections          363
 stored as    26

 highest radius point found:
  at point    0.201   0.238  23.191
  closest atom surface    7.215   CE2 PHE A  283
  2nd closest surface     7.216   CE2 PHE B  283
  found on step  909
  this is also current point
  no. of rejections          395
 stored as    27

 highest radius point found:
  at point    0.202   0.243  23.441
  closest atom surface    7.356   CZ  PHE B  283
  2nd closest surface     7.357   CZ  PHE C  283
  found on step  469
 current point:
  at point    0.206   0.248  23.441
  closest atom surface    7.356   CZ  PHE A  283
  2nd closest surface     7.356   CZ  PHE D  283
  found on step  955
  no. of rejections          361
 stored as    28

 highest radius point found:
  at point    0.203   0.253  23.691
  closest atom surface    7.499   CZ  PHE D  283
  2nd closest surface     7.499   CZ  PHE B  283
  found on step  243
 current point:
  at point    0.206   0.259  23.691
  closest atom surface    7.496   CZ  PHE D  283
  2nd closest surface     7.500   CZ  PHE A  283
  found on step  985
  no. of rejections          359
 stored as    29

 highest radius point found:
  at point    0.209   0.259  23.941
  closest atom surface    7.648   CZ  PHE C  283
  2nd closest surface     7.649   CZ  PHE B  283
  found on step  685
 current point:
  at point    0.208   0.259  23.941
  closest atom surface    7.648   CZ  PHE C  283
  2nd closest surface     7.648   CZ  PHE B  283
  found on step  983
  no. of rejections          347
 stored as    30

 highest radius point found:
  at point    0.213   0.268  24.191
  closest atom surface    7.800   CZ  PHE C  283
  2nd closest surface     7.801   CZ  PHE A  283
  found on step  948
  this is also current point
  no. of rejections          357
 stored as    31

 highest radius point found:
  at point    0.213   0.273  24.441
  closest atom surface    7.955   CZ  PHE B  283
  2nd closest surface     7.955   CZ  PHE C  283
  found on step  937
  this is also current point
  no. of rejections          354
 stored as    32

 highest radius point found:
  at point    0.219   0.286  24.691
  closest atom surface    8.115   CZ  PHE D  283
  2nd closest surface     8.116   CZ  PHE A  283
  found on step  902
  this is also current point
  no. of rejections          377
 stored as    33

 highest radius point found:
  at point    0.222   0.292  24.941
  closest atom surface    8.280   CZ  PHE A  283
  2nd closest surface     8.280   CZ  PHE D  283
  found on step  932
  this is also current point
  no. of rejections          359
 stored as    34

 highest radius point found:
  at point    0.225   0.300  25.191
  closest atom surface    8.447   CZ  PHE A  283
  2nd closest surface     8.447   CZ  PHE D  283
  found on step  948
  this is also current point
  no. of rejections          337
 stored as    35

 highest radius point found:
  at point    0.227   0.307  25.441
  closest atom surface    8.617   CZ  PHE C  283
  2nd closest surface     8.617   CZ  PHE A  283
  found on step  981
  this is also current point
  no. of rejections          364
 stored as    36

 highest radius point found:
  at point    0.231   0.314  25.691
  closest atom surface    8.790   CZ  PHE C  283
  2nd closest surface     8.790   CZ  PHE A  283
  found on step  989
  this is also current point
  no. of rejections          345
 stored as    37

 highest radius point found:
  at point    0.230   0.320  25.941
  closest atom surface    8.966   CZ  PHE B  283
  2nd closest surface     8.966   CZ  PHE C  283
  found on step  933
  this is also current point
  no. of rejections          339
 stored as    38

 highest radius point found:
  at point    0.235   0.334  26.191
  closest atom surface    9.144   CZ  PHE D  283
  2nd closest surface     9.146   CZ  PHE A  283
  found on step  757
 current point:
  at point    0.237   0.328  26.191
  closest atom surface    9.144   CZ  PHE C  283
  2nd closest surface     9.146   CZ  PHE A  283
  found on step  964
  no. of rejections          339
 stored as    39

 highest radius point found:
  at point    0.235   0.334  26.441
  closest atom surface    9.327   CZ  PHE C  283
  2nd closest surface     9.327   CZ  PHE B  283
  found on step    1
 current point:
  at point    0.239   0.343  26.441
  closest atom surface    9.327   CZ  PHE D  283
  2nd closest surface     9.327   CZ  PHE A  283
  found on step  934
  no. of rejections          349
 stored as    40

 highest radius point found:
  at point    0.242   0.344  26.691
  closest atom surface    9.512   CZ  PHE C  283
  2nd closest surface     9.513   CZ  PHE A  283
  found on step  950
  this is also current point
  no. of rejections          339
 stored as    41

 highest radius point found:
  at point    0.242   0.354  26.941
  closest atom surface    9.700   CZ  PHE D  283
  2nd closest surface     9.701   CZ  PHE B  283
  found on step  509
 current point:
  at point    0.243   0.352  26.941
  closest atom surface    9.699   CZ  PHE C  283
  2nd closest surface     9.701   CZ  PHE B  283
  found on step  985
  no. of rejections          344
 stored as    42

 highest radius point found:
  at point    0.247   0.362  27.191
  closest atom surface    9.890   CZ  PHE C  283
  2nd closest surface     9.890   CZ  PHE A  283
  found on step  997
  this is also current point
  no. of rejections          337
 stored as    43

 highest radius point found:
  at point    0.252   0.369  27.441
  closest atom surface   10.080   CZ  PHE A  283
  2nd closest surface    10.080   CZ  PHE C  283
  found on step  952
  this is also current point
  no. of rejections          307
 stored as    44

 highest radius point found:
  at point    0.250   0.377  27.691
  closest atom surface   10.275   CZ  PHE D  283
  2nd closest surface    10.276   CZ  PHE C  283
  found on step  924
  this is also current point
  no. of rejections          349
 stored as    45

 highest radius point found:
  at point    0.254   0.386  27.941
  closest atom surface   10.470   CZ  PHE D  283
  2nd closest surface    10.472   CZ  PHE A  283
  found on step  692
 current point:
  at point    0.255   0.390  27.941
  closest atom surface   10.469   CZ  PHE D  283
  2nd closest surface    10.470   CZ  PHE A  283
  found on step  921
  no. of rejections          338
 stored as    46

 highest radius point found:
  at point    0.257   0.392  28.191
  closest atom surface   10.668   CZ  PHE C  283
  2nd closest surface    10.670   CZ  PHE A  283
  found on step  799
 current point:
  at point    0.253   0.393  28.191
  closest atom surface   10.668   CZ  PHE D  283
  2nd closest surface    10.668   CZ  PHE B  283
  found on step  997
  no. of rejections          323
 stored as    47

 highest radius point found:
  at point    0.255   0.397  28.441
  closest atom surface   10.867   CZ  PHE B  283
  2nd closest surface    10.868   CZ  PHE C  283
  found on step  989
  this is also current point
  no. of rejections          315
 stored as    48

 highest radius point found:
  at point    0.260   0.409  28.691
  closest atom surface   11.069   CZ  PHE D  283
  2nd closest surface    11.070   CZ  PHE B  283
  found on step  749
 current point:
  at point    0.262   0.403  28.691
  closest atom surface   11.068   CZ  PHE C  283
  2nd closest surface    11.070   CZ  PHE B  283
  found on step  967
  no. of rejections          305
 stored as    49

 highest radius point found:
  at point    0.266   0.420  28.941
  closest atom surface   11.271   CZ  PHE D  283
  2nd closest surface    11.272   CZ  PHE A  283
  found on step  991
  this is also current point
  no. of rejections          324
 stored as    50

 highest radius point found:
  at point    0.268   0.425  29.191
  closest atom surface   11.477   CZ  PHE D  283
  2nd closest surface    11.478   CZ  PHE A  283
  found on step  972
  this is also current point
  no. of rejections          328
 stored as    51

 highest radius point found:
  at point    0.271   0.431  29.441
  closest atom surface   11.684   CZ  PHE C  283
  2nd closest surface    11.684   CZ  PHE D  283
  found on step  972
  this is also current point
  no. of rejections          300
 stored as    52

 highest radius point found:
  at point    0.275   0.440  29.691
  closest atom surface   11.891   CZ  PHE A  283
  2nd closest surface    11.892   CZ  PHE D  283
  found on step  975
  this is also current point
  no. of rejections          317
 stored as    53

 highest radius point found:
  at point    0.274   0.442  29.941
  closest atom surface   12.099   CZ  PHE C  283
  2nd closest surface    12.100   CZ  PHE B  283
  found on step  978
  this is also current point
  no. of rejections          300
 stored as    54

 highest radius point found:
  at point    0.277   0.453  30.191
  closest atom surface   12.311   CZ  PHE C  283
  2nd closest surface    12.311   CZ  PHE B  283
  found on step  404
 current point:
  at point    0.276   0.455  30.191
  closest atom surface   12.310   CZ  PHE D  283
  2nd closest surface    12.311   CZ  PHE B  283
  found on step  988
  no. of rejections          298
 stored as    55

 highest radius point found:
  at point    0.282   0.464  30.441
  closest atom surface   12.522   CZ  PHE D  283
  2nd closest surface    12.523   CZ  PHE A  283
  found on step  749
 current point:
  at point    0.280   0.466  30.441
  closest atom surface   12.521   CZ  PHE D  283
  2nd closest surface    12.524   CZ  PHE A  283
  found on step  943
  no. of rejections          309
 stored as    56

 highest radius point found:
  at point    0.284   0.472  30.691
  closest atom surface   12.735   CZ  PHE D  283
  2nd closest surface    12.736   CZ  PHE A  283
  found on step    5
 current point:
  at point    0.282   0.471  30.691
  closest atom surface   12.735   CZ  PHE D  283
  2nd closest surface    12.736   CZ  PHE B  283
  found on step  998
  no. of rejections          306
 stored as    57

 highest radius point found:
  at point    0.287   0.479  30.941
  closest atom surface   12.949   CZ  PHE D  283
  2nd closest surface    12.950   CZ  PHE C  283
  found on step  975
  this is also current point
  no. of rejections          292
 stored as    58

 highest radius point found:
  at point    0.294   0.489  31.191
  closest atom surface   13.163   CZ  PHE A  283
  2nd closest surface    13.164   CZ  PHE D  283
  found on step  967
  this is also current point
  no. of rejections          275
 stored as    59

 highest radius point found:
  at point    0.295   0.497  31.441
  closest atom surface   13.380   CZ  PHE A  283
  2nd closest surface    13.380   CZ  PHE D  283
  found on step  976
  this is also current point
  no. of rejections          297
 stored as    60

 highest radius point found:
  at point    0.293   0.500  31.691
  closest atom surface   13.598   CZ  PHE B  283
  2nd closest surface    13.598   CZ  PHE D  283
  found on step  999
  this is also current point
  no. of rejections          283
 stored as    61

 highest radius point found:
  at point    0.301   0.510  31.941
  closest atom surface   13.816   CZ  PHE A  283
  2nd closest surface    13.817   CZ  PHE D  283
  found on step  997
  this is also current point
  no. of rejections          293
 stored as    62

 highest radius point found:
  at point    0.304   0.519  32.191
  closest atom surface   14.035   CZ  PHE A  283
  2nd closest surface    14.035   CZ  PHE D  283
  found on step  909
  this is also current point
  no. of rejections          285
 stored as    63

 highest radius point found:
  at point    0.304   0.523  32.441
  closest atom surface   14.255   CZ  PHE C  283
  2nd closest surface    14.256   CZ  PHE D  283
  found on step  962
  this is also current point
  no. of rejections          267
 stored as    64

 highest radius point found:
  at point    0.307   0.533  32.691
  closest atom surface   14.477   CZ  PHE D  283
  2nd closest surface    14.477   CZ  PHE C  283
  found on step  474
 current point:
  at point    0.306   0.531  32.691
  closest atom surface   14.476   CZ  PHE C  283
  2nd closest surface    14.477   CZ  PHE D  283
  found on step  982
  no. of rejections          301
 stored as    65

 highest radius point found:
  at point    0.310   0.540  32.941
  closest atom surface   14.698   CZ  PHE D  283
  2nd closest surface    14.699   CZ  PHE C  283
  found on step  627
 current point:
  at point    0.312   0.545  32.941
  closest atom surface   14.697   CZ  PHE D  283
  2nd closest surface    14.697   CZ  PHE A  283
  found on step  956
  no. of rejections          270
 stored as    66

 highest radius point found:
  at point    0.310   0.547  33.191
  closest atom surface   14.921   CZ  PHE D  283
  2nd closest surface    14.921   CZ  PHE B  283
  found on step  845
 current point:
  at point    0.316   0.549  33.191
  closest atom surface   14.920   CZ  PHE A  283
  2nd closest surface    14.921   CZ  PHE D  283
  found on step  993
  no. of rejections          278
 stored as    67

 highest radius point found:
  at point    0.312   0.555  33.441
  closest atom surface   15.144   CZ  PHE D  283
  2nd closest surface    15.144   CZ  PHE B  283
  found on step  834
 current point:
  at point    0.318   0.562  33.441
  closest atom surface   15.142   CZ  PHE D  283
  2nd closest surface    15.143   CZ  PHE A  283
  found on step  992
  no. of rejections          279
 This is an end! (radius above  15.0 angs)
 highest radius point found:
  at point    0.124   0.021  16.191
  closest atom surface    2.504   O   GLY D  280
  2nd closest surface     2.504   O   GLY B  280
  found on step  934
  this is also current point
  no. of rejections          375
 stored as    -1

 highest radius point found:
  at point    0.118   0.016  15.941
  closest atom surface    2.413   O   GLY D  280
  2nd closest surface     2.414   O   GLY B  280
  found on step  998
  this is also current point
  no. of rejections          399
 stored as    -2

 highest radius point found:
  at point    0.118   0.006  15.691
  closest atom surface    2.342   O   GLY D  280
  2nd closest surface     2.343   O   GLY B  280
  found on step  994
  this is also current point
  no. of rejections          382
 stored as    -3

 highest radius point found:
  at point    0.116  -0.003  15.441
  closest atom surface    2.284   O   GLY D  280
  2nd closest surface     2.285   O   GLY A  280
  found on step  944
  this is also current point
  no. of rejections          403
 stored as    -4

 highest radius point found:
  at point    0.116  -0.017  15.191
  closest atom surface    2.237   O   GLY C  280
  2nd closest surface     2.238   O   GLY A  280
  found on step  288
 current point:
  at point    0.109  -0.005  15.191
  closest atom surface    2.236   O   GLY D  280
  2nd closest surface     2.237   O   GLY B  280
  found on step  966
  no. of rejections          402
 stored as    -5

 highest radius point found:
  at point    0.111  -0.018  14.941
  closest atom surface    2.213   O   GLY D  280
  2nd closest surface     2.213   O   GLY A  280
  found on step  846
 current point:
  at point    0.107  -0.020  14.941
  closest atom surface    2.211   O   GLY B  280
  2nd closest surface     2.213   O   GLY C  280
  found on step  977
  no. of rejections          416
 stored as    -6

 highest radius point found:
  at point    0.108  -0.028  14.691
  closest atom surface    2.201   O   GLY A  280
  2nd closest surface     2.202   O   GLY C  280
  found on step  566
 current point:
  at point    0.107  -0.030  14.691
  closest atom surface    2.199   O   GLY C  280
  2nd closest surface     2.202   O   GLY A  280
  found on step 1000
  no. of rejections          425
 stored as    -7

 highest radius point found:
  at point    0.108  -0.035  14.441
  closest atom surface    2.203   O   GLY A  280
  2nd closest surface     2.207   O   GLY D  280
  found on step  504
 current point:
  at point    0.104  -0.028  14.441
  closest atom surface    2.200   O   GLY D  280
  2nd closest surface     2.206   O   GLY B  280
  found on step  938
  no. of rejections          435
 stored as    -8

 highest radius point found:
  at point    0.101  -0.040  14.191
  closest atom surface    2.023   O   PHE B  279
  2nd closest surface     2.023   O   PHE D  279
  found on step  975
  this is also current point
  no. of rejections          315
 stored as    -9

 highest radius point found:
  at point    0.104  -0.050  13.941
  closest atom surface    1.833   O   PHE D  279
  2nd closest surface     1.833   O   PHE A  279
  found on step  975
  this is also current point
  no. of rejections          357
 stored as   -10

 highest radius point found:
  at point    0.096  -0.058  13.691
  closest atom surface    1.653   O   PHE B  279
  2nd closest surface     1.653   O   PHE D  279
  found on step  835
 current point:
  at point    0.094  -0.057  13.691
  closest atom surface    1.652   O   PHE B  279
  2nd closest surface     1.653   O   PHE C  279
  found on step  969
  no. of rejections          324
 stored as   -11

 highest radius point found:
  at point    0.092  -0.066  13.441
  closest atom surface    1.480   O   PHE C  279
  2nd closest surface     1.481   O   PHE B  279
  found on step  969
  this is also current point
  no. of rejections          352
 stored as   -12

 highest radius point found:
  at point    0.093  -0.075  13.191
  closest atom surface    1.319   O   PHE A  279
  2nd closest surface     1.320   O   PHE D  279
  found on step  955
  this is also current point
  no. of rejections          388
 stored as   -13

 highest radius point found:
  at point    0.087  -0.077  12.941
  closest atom surface    1.170   O   PHE B  279
  2nd closest surface     1.170   O   PHE D  279
  found on step  925
  this is also current point
  no. of rejections          391
 stored as   -14

 highest radius point found:
  at point    0.084  -0.087  12.691
  closest atom surface    1.038   O   PHE B  279
  2nd closest surface     1.039   O   PHE D  279
  found on step  434
 current point:
  at point    0.084  -0.085  12.691
  closest atom surface    1.037   O   PHE B  279
  2nd closest surface     1.037   O   PHE D  279
  found on step  950
  no. of rejections          358
 stored as   -15

 highest radius point found:
  at point    0.085  -0.097  12.441
  closest atom surface    0.923   O   PHE A  279
  2nd closest surface     0.924   O   PHE D  279
  found on step    4
 current point:
  at point    0.082  -0.093  12.441
  closest atom surface    0.922   O   PHE D  279
  2nd closest surface     0.923   O   PHE B  279
  found on step  990
  no. of rejections          385
 stored as   -16

 highest radius point found:
  at point    0.083  -0.106  12.191
  closest atom surface    0.827   O   PHE A  279
  2nd closest surface     0.828   O   PHE D  279
  found on step  176
 current point:
  at point    0.075  -0.101  12.191
  closest atom surface    0.824   O   PHE B  279
  2nd closest surface     0.829   O   PHE C  279
  found on step  908
  no. of rejections          397
 stored as   -17

 highest radius point found:
  at point    0.077  -0.115  11.941
  closest atom surface    0.754   O   PHE C  279
  2nd closest surface     0.755   O   PHE A  279
  found on step  346
 current point:
  at point    0.069  -0.112  11.941
  closest atom surface    0.751   O   PHE B  279
  2nd closest surface     0.752   O   PHE C  279
  found on step  936
  no. of rejections          401
 stored as   -18

 highest radius point found:
  at point    0.074  -0.119  11.691
  closest atom surface    0.707   O   PHE D  279
  2nd closest surface     0.708   O   PHE B  279
  found on step  986
  this is also current point
  no. of rejections          373
 stored as   -19

 highest radius point found:
  at point    0.071  -0.128  11.441
  closest atom surface    0.685   O   PHE C  279
  2nd closest surface     0.685   O   PHE B  279
  found on step  930
  this is also current point
  no. of rejections          411
 stored as   -20

 highest radius point found:
  at point    0.067  -0.136  11.191
  closest atom surface    0.688   O   PHE C  279
  2nd closest surface     0.689   O   PHE B  279
  found on step  577
 current point:
  at point    0.071  -0.137  11.191
  closest atom surface    0.687   O   PHE A  279
  2nd closest surface     0.689   O   PHE D  279
  found on step  990
  no. of rejections          424
 stored as   -21

 highest radius point found:
  at point    0.066  -0.143  10.941
  closest atom surface    0.720   O   PHE D  279
  2nd closest surface     0.720   O   PHE C  279
  found on step  908
  this is also current point
  no. of rejections          413
 stored as   -22

 highest radius point found:
  at point    0.061  -0.151  10.691
  closest atom surface    0.775   O   PHE C  279
  2nd closest surface     0.775   O   PHE B  279
  found on step  989
  this is also current point
  no. of rejections          403
 stored as   -23

 highest radius point found:
  at point    0.058  -0.159  10.441
  closest atom surface    0.855   O   PHE C  279
  2nd closest surface     0.855   O   PHE B  279
  found on step  995
  this is also current point
  no. of rejections          379
 stored as   -24

 highest radius point found:
  at point    0.056  -0.166  10.191
  closest atom surface    0.957   O   PHE B  279
  2nd closest surface     0.958   O   PHE C  279
  found on step  999
  this is also current point
  no. of rejections          392
 stored as   -25

 highest radius point found:
  at point    0.049  -0.175   9.941
  closest atom surface    1.070   O   GLY B  278
  2nd closest surface     1.071   O   GLY C  278
  found on step  384
 current point:
  at point    0.056  -0.181   9.941
  closest atom surface    1.069   O   GLY A  278
  2nd closest surface     1.070   O   GLY C  278
  found on step  983
  no. of rejections          370
 stored as   -26

 highest radius point found:
  at point    0.054  -0.181   9.691
  closest atom surface    0.884   O   GLY D  278
  2nd closest surface     0.885   O   GLY A  278
  found on step  925
  this is also current point
  no. of rejections          316
 stored as   -27

 highest radius point found:
  at point    0.048  -0.188   9.441
  closest atom surface    0.711   O   GLY D  278
  2nd closest surface     0.711   O   GLY B  278
  found on step  666
 current point:
  at point    0.051  -0.188   9.441
  closest atom surface    0.710   O   GLY D  278
  2nd closest surface     0.712   O   GLY A  278
  found on step  998
  no. of rejections          351
 stored as   -28

 highest radius point found:
  at point    0.046  -0.195   9.191
  closest atom surface    0.552   O   GLY D  278
  2nd closest surface     0.553   O   GLY B  278
  found on step  978
  this is also current point
  no. of rejections          357
 stored as   -29

 highest radius point found:
  at point    0.042  -0.208   8.941
  closest atom surface    0.411   O   GLY C  278
  2nd closest surface     0.412   O   GLY A  278
  found on step  971
  this is also current point
  no. of rejections          352
 stored as   -30

 highest radius point found:
  at point    0.042  -0.213   8.691
  closest atom surface    0.292   O   GLY A  278
  2nd closest surface     0.293   O   GLY D  278
  found on step    2
 current point:
  at point    0.043  -0.214   8.691
  closest atom surface    0.291   O   GLY A  278
  2nd closest surface     0.293   O   GLY D  278
  found on step  975
  no. of rejections          399
 stored as   -31

 highest radius point found:
  at point    0.038  -0.223   8.441
  closest atom surface    0.199   O   GLY A  278
  2nd closest surface     0.200   O   GLY C  278
  found on step  970
  this is also current point
  no. of rejections          383
 stored as   -32

 highest radius point found:
  at point    0.036  -0.229   8.191
  closest atom surface    0.138   O   GLY A  278
  2nd closest surface     0.139   O   GLY D  278
  found on step  931
  this is also current point
  no. of rejections          391
 stored as   -33

 highest radius point found:
  at point    0.032  -0.236   7.941
  closest atom surface    0.110   O   GLY B  278
  2nd closest surface     0.110   O   GLY D  278
  found on step  992
  this is also current point
  no. of rejections          409
 stored as   -34

 highest radius point found:
  at point    0.031  -0.247   7.691
  closest atom surface    0.114   O   GLY A  278
  2nd closest surface     0.116   O   GLY C  278
  found on step  514
 current point:
  at point    0.025  -0.248   7.691
  closest atom surface    0.112   O   GLY C  278
  2nd closest surface     0.115   O   GLY B  278
  found on step  997
  no. of rejections          392
 stored as   -35

 highest radius point found:
  at point    0.025  -0.251   7.441
  closest atom surface    0.157   O   GLY B  278
  2nd closest surface     0.159   O   GLY C  278
  found on step  995
  this is also current point
  no. of rejections          380
 stored as   -36

 highest radius point found:
  at point    0.024  -0.257   7.191
  closest atom surface    0.231   O   GLY D  278
  2nd closest surface     0.231   O   GLY B  278
  found on step  914
  this is also current point
  no. of rejections          416
 stored as   -37

 highest radius point found:
  at point    0.019  -0.268   6.941
  closest atom surface    0.335   O   GLY B  278
  2nd closest surface     0.335   O   GLY C  278
  found on step  881
  this is also current point
  no. of rejections          418
 stored as   -38

 highest radius point found:
  at point    0.019  -0.273   6.691
  closest atom surface    0.463   O   GLY D  278
  2nd closest surface     0.463   O   GLY B  278
  found on step  839
 current point:
  at point    0.014  -0.275   6.691
  closest atom surface    0.461   O   GLY B  278
  2nd closest surface     0.463   O   GLY C  278
  found on step  959
  no. of rejections          363
 stored as   -39

 highest radius point found:
  at point    0.014  -0.284   6.441
  closest atom surface    0.612   O   GLY C  278
  2nd closest surface     0.612   O   GLY B  278
  found on step  937
  this is also current point
  no. of rejections          365
 stored as   -40

 highest radius point found:
  at point    0.013  -0.291   6.191
  closest atom surface    0.678   O   VAL B  277
  2nd closest surface     0.679   O   VAL C  277
  found on step  998
  this is also current point
  no. of rejections          364
 stored as   -41

 highest radius point found:
  at point    0.010  -0.300   5.941
  closest atom surface    0.538   O   VAL A  277
  2nd closest surface     0.538   O   VAL C  277
  found on step  918
  this is also current point
  no. of rejections          358
 stored as   -42

 highest radius point found:
  at point    0.005  -0.307   5.691
  closest atom surface    0.418   O   VAL C  277
  2nd closest surface     0.418   O   VAL B  277
  found on step   61
 current point:
  at point    0.009  -0.304   5.691
  closest atom surface    0.417   O   VAL D  277
  2nd closest surface     0.418   O   VAL B  277
  found on step  955
  no. of rejections          373
 stored as   -43

 highest radius point found:
  at point    0.002  -0.315   5.441
  closest atom surface    0.322   O   VAL C  277
  2nd closest surface     0.323   O   VAL B  277
  found on step  807
 current point:
  at point    0.010  -0.314   5.441
  closest atom surface    0.321   O   VAL D  277
  2nd closest surface     0.321   O   VAL A  277
  found on step  933
  no. of rejections          409
 stored as   -44

 highest radius point found:
  at point   -0.000  -0.324   5.191
  closest atom surface    0.256   O   VAL C  277
  2nd closest surface     0.258   O   VAL B  277
  found on step  822
 current point:
  at point    0.004  -0.325   5.191
  closest atom surface    0.255   O   VAL A  277
  2nd closest surface     0.258   O   VAL C  277
  found on step  989
  no. of rejections          411
 stored as   -45

 highest radius point found:
  at point   -0.001  -0.329   4.941
  closest atom surface    0.223   O   VAL B  277
  2nd closest surface     0.223   O   VAL D  277
  found on step  822
 current point:
  at point    0.000  -0.329   4.941
  closest atom surface    0.222   O   VAL D  277
  2nd closest surface     0.223   O   VAL B  277
  found on step  994
  no. of rejections          388
 stored as   -46

 highest radius point found:
  at point   -0.002  -0.338   4.691
  closest atom surface    0.220   O   VAL D  277
  2nd closest surface     0.221   O   VAL A  277
  found on step  947
  this is also current point
  no. of rejections          421
 stored as   -47

 highest radius point found:
  at point   -0.007  -0.348   4.441
  closest atom surface    0.251   O   VAL C  277
  2nd closest surface     0.251   O   VAL A  277
  found on step  682
 current point:
  at point   -0.003  -0.344   4.441
  closest atom surface    0.249   O   VAL D  277
  2nd closest surface     0.252   O   VAL A  277
  found on step  979
  no. of rejections          413
 stored as   -48

 highest radius point found:
  at point   -0.010  -0.347   4.191
  closest atom surface    0.311   O   VAL B  277
  2nd closest surface     0.311   O   VAL D  277
  found on step  969
  this is also current point
  no. of rejections          401
 stored as   -49

 highest radius point found:
  at point   -0.012  -0.360   3.941
  closest atom surface    0.406   O   VAL D  277
  2nd closest surface     0.407   O   VAL B  277
  found on step  956
  this is also current point
  no. of rejections          386
 stored as   -50

 highest radius point found:
  at point   -0.014  -0.367   3.691
  closest atom surface    0.522   O   VAL D  277
  2nd closest surface     0.524   O   VAL B  277
  found on step  735
 current point:
  at point   -0.013  -0.365   3.691
  closest atom surface    0.520   O   VAL D  277
  2nd closest surface     0.523   O   VAL B  277
  found on step  974
  no. of rejections          348
 stored as   -51

 highest radius point found:
  at point   -0.018  -0.376   3.441
  closest atom surface    0.661   O   VAL B  277
  2nd closest surface     0.661   O   VAL C  277
  found on step  900
  this is also current point
  no. of rejections          368
 stored as   -52

 highest radius point found:
  at point   -0.022  -0.381   3.191
  closest atom surface    0.815   O   VAL B  277
  2nd closest surface     0.816   O   VAL D  277
  found on step  914
  this is also current point
  no. of rejections          382
 stored as   -53

 highest radius point found:
  at point   -0.022  -0.389   2.941
  closest atom surface    0.986   O   VAL D  277
  2nd closest surface     0.987   O   VAL B  277
  found on step  993
  this is also current point
  no. of rejections          343
 stored as   -54

 highest radius point found:
  at point   -0.027  -0.400   2.691
  closest atom surface    0.920   O   THR B  276
  2nd closest surface     0.921   O   THR C  276
  found on step  824
 current point:
  at point   -0.024  -0.402   2.691
  closest atom surface    0.920   O   THR C  276
  2nd closest surface     0.920   O   THR A  276
  found on step  992
  no. of rejections          363
 stored as   -55

 highest radius point found:
  at point   -0.030  -0.408   2.441
  closest atom surface    0.794   O   THR B  276
  2nd closest surface     0.794   O   THR C  276
  found on step  821
 current point:
  at point   -0.031  -0.407   2.441
  closest atom surface    0.793   O   THR B  276
  2nd closest surface     0.795   O   THR C  276
  found on step  954
  no. of rejections          381
 stored as   -56

 highest radius point found:
  at point   -0.033  -0.415   2.191
  closest atom surface    0.688   O   THR B  276
  2nd closest surface     0.689   O   THR C  276
  found on step  988
  this is also current point
  no. of rejections          399
 stored as   -57

 highest radius point found:
  at point   -0.035  -0.424   1.941
  closest atom surface    0.604   O   THR C  276
  2nd closest surface     0.605   O   THR B  276
  found on step  991
  this is also current point
  no. of rejections          409
 stored as   -58

 highest radius point found:
  at point   -0.036  -0.431   1.691
  closest atom surface    0.547   O   THR C  276
  2nd closest surface     0.547   O   THR A  276
  found on step  906
  this is also current point
  no. of rejections          405
 stored as   -59

 highest radius point found:
  at point   -0.040  -0.439   1.441
  closest atom surface    0.517   O   THR B  276
  2nd closest surface     0.517   O   THR C  276
  found on step  955
  this is also current point
  no. of rejections          421
 stored as   -60

 highest radius point found:
  at point   -0.042  -0.447   1.191
  closest atom surface    0.515   O   THR C  276
  2nd closest surface     0.515   O   THR A  276
  found on step  959
  this is also current point
  no. of rejections          402
 stored as   -61

 highest radius point found:
  at point   -0.045  -0.455   0.941
  closest atom surface    0.542   O   THR C  276
  2nd closest surface     0.542   O   THR B  276
  found on step  990
  this is also current point
  no. of rejections          427
 stored as   -62

 highest radius point found:
  at point   -0.045  -0.461   0.691
  closest atom surface    0.595   O   THR A  276
  2nd closest surface     0.595   O   THR D  276
  found on step  903
  this is also current point
  no. of rejections          378
 stored as   -63

 highest radius point found:
  at point   -0.052  -0.470   0.441
  closest atom surface    0.676   O   THR B  276
  2nd closest surface     0.677   O   THR C  276
  found on step  949
  this is also current point
  no. of rejections          410
 stored as   -64

 highest radius point found:
  at point   -0.055  -0.478   0.191
  closest atom surface    0.779   O   THR B  276
  2nd closest surface     0.780   O   THR C  276
  found on step  990
  this is also current point
  no. of rejections          357
 stored as   -65

 highest radius point found:
  at point   -0.058  -0.483  -0.059
  closest atom surface    0.903   O   THR B  276
  2nd closest surface     0.903   O   THR D  276
  found on step  964
  this is also current point
  no. of rejections          402
 stored as   -66

 highest radius point found:
  at point   -0.059  -0.495  -0.309
  closest atom surface    1.045   O   THR C  276
  2nd closest surface     1.046   O   THR A  276
  found on step  968
  this is also current point
  no. of rejections          365
 stored as   -67

 highest radius point found:
  at point   -0.063  -0.501  -0.559
  closest atom surface    1.202   O   THR B  276
  2nd closest surface     1.202   O   THR C  276
  found on step  994
  this is also current point
  no. of rejections          350
 stored as   -68

 highest radius point found:
  at point   -0.067  -0.510  -0.809
  closest atom surface    1.370   O   THR B  276
  2nd closest surface     1.370   O   THR C  276
  found on step  950
  this is also current point
  no. of rejections          350
 stored as   -69

 highest radius point found:
  at point   -0.067  -0.516  -1.059
  closest atom surface    1.451   OG1 THR C  276
  2nd closest surface     1.452   OG1 THR D  276
  found on step  503
 current point:
  at point   -0.069  -0.517  -1.059
  closest atom surface    1.450   OG1 THR B  276
  2nd closest surface     1.451   OG1 THR C  276
  found on step  962
  no. of rejections          408
 stored as   -70

 highest radius point found:
  at point   -0.069  -0.525  -1.309
  closest atom surface    1.445   OG1 THR C  276
  2nd closest surface     1.446   OG1 THR A  276
  found on step  860
 current point:
  at point   -0.070  -0.522  -1.309
  closest atom surface    1.444   OG1 THR D  276
  2nd closest surface     1.446   OG1 THR B  276
  found on step  977
  no. of rejections          417
 stored as   -71

 highest radius point found:
  at point   -0.069  -0.530  -1.559
  closest atom surface    1.459   OG1 THR A  276
  2nd closest surface     1.459   OG1 THR D  276
  found on step  873
 current point:
  at point   -0.068  -0.531  -1.559
  closest atom surface    1.458   OG1 THR A  276
  2nd closest surface     1.461   OG1 THR D  276
  found on step  994
  no. of rejections          429
 stored as   -72

 highest radius point found:
  at point   -0.076  -0.539  -1.809
  closest atom surface    1.495   OG1 THR D  276
  2nd closest surface     1.496   OG1 THR B  276
  found on step  945
  this is also current point
  no. of rejections          420
 stored as   -73

 highest radius point found:
  at point   -0.079  -0.548  -2.059
  closest atom surface    1.550   OG1 THR C  276
  2nd closest surface     1.550   OG1 THR B  276
  found on step  348
 current point:
  at point   -0.076  -0.548  -2.059
  closest atom surface    1.549   OG1 THR A  276
  2nd closest surface     1.550   OG1 THR C  276
  found on step  923
  no. of rejections          407
 stored as   -74

 highest radius point found:
  at point   -0.081  -0.556  -2.309
  closest atom surface    1.622   OG1 THR C  276
  2nd closest surface     1.623   OG1 THR B  276
  found on step  967
  this is also current point
  no. of rejections          419
 stored as   -75

 highest radius point found:
  at point   -0.081  -0.563  -2.559
  closest atom surface    1.710   OG1 THR A  276
  2nd closest surface     1.712   OG1 THR C  276
  found on step  806
 current point:
  at point   -0.089  -0.564  -2.559
  closest atom surface    1.708   OG1 THR B  276
  2nd closest surface     1.711   OG1 THR C  276
  found on step  972
  no. of rejections          402
 stored as   -76

 highest radius point found:
  at point   -0.085  -0.571  -2.809
  closest atom surface    1.817   OG1 THR A  276
  2nd closest surface     1.818   OG1 THR D  276
  found on step  568
 current point:
  at point   -0.083  -0.570  -2.809
  closest atom surface    1.815   OG1 THR A  276
  2nd closest surface     1.817   OG1 THR D  276
  found on step  982
  no. of rejections          400
 stored as   -77

 highest radius point found:
  at point   -0.090  -0.578  -3.059
  closest atom surface    1.937   OG1 THR B  276
  2nd closest surface     1.937   OG1 THR D  276
  found on step  977
  this is also current point
  no. of rejections          405
 stored as   -78

 highest radius point found:
  at point   -0.090  -0.587  -3.309
  closest atom surface    2.069   OG1 THR A  276
  2nd closest surface     2.070   OG1 THR C  276
  found on step  978
  this is also current point
  no. of rejections          384
 stored as   -79

 highest radius point found:
  at point   -0.098  -0.592  -3.559
  closest atom surface    2.212   OG1 THR B  276
  2nd closest surface     2.213   OG1 THR D  276
  found on step  973
  this is also current point
  no. of rejections          370
 stored as   -80

 highest radius point found:
  at point   -0.099  -0.603  -3.809
  closest atom surface    2.368   OG1 THR C  276
  2nd closest surface     2.368   OG1 THR B  276
  found on step  801
 current point:
  at point   -0.100  -0.604  -3.809
  closest atom surface    2.368   OG1 THR B  276
  2nd closest surface     2.368   OG1 THR C  276
  found on step  998
  no. of rejections          367
 stored as   -81

 highest radius point found:
  at point   -0.101  -0.612  -4.059
  closest atom surface    2.532   OG1 THR C  276
  2nd closest surface     2.533   OG1 THR B  276
  found on step  682
 current point:
  at point   -0.098  -0.607  -4.059
  closest atom surface    2.531   OG1 THR D  276
  2nd closest surface     2.532   OG1 THR A  276
  found on step  991
  no. of rejections          367
 stored as   -82

 highest radius point found:
  at point   -0.101  -0.617  -4.309
  closest atom surface    2.704   OG1 THR A  276
  2nd closest surface     2.704   OG1 THR D  276
  found on step  888
  this is also current point
  no. of rejections          359
 stored as   -83

 highest radius point found:
  at point   -0.103  -0.624  -4.559
  closest atom surface    2.884   OG1 THR D  276
  2nd closest surface     2.884   OG1 THR A  276
  found on step  967
  this is also current point
  no. of rejections          345
 stored as   -84

 highest radius point found:
  at point   -0.108  -0.633  -4.809
  closest atom surface    3.071   OG1 THR D  276
  2nd closest surface     3.071   OG1 THR C  276
  found on step  887
  this is also current point
  no. of rejections          310
 stored as   -85

 highest radius point found:
  at point   -0.108  -0.641  -5.059
  closest atom surface    3.261   OG1 THR A  276
  2nd closest surface     3.262   OG1 THR C  276
  found on step  944
  this is also current point
  no. of rejections          329
 stored as   -86

 highest radius point found:
  at point   -0.115  -0.649  -5.309
  closest atom surface    3.459   OG1 THR C  276
  2nd closest surface     3.459   OG1 THR B  276
  found on step  739
 current point:
  at point   -0.110  -0.646  -5.309
  closest atom surface    3.457   OG1 THR D  276
  2nd closest surface     3.457   OG1 THR A  276
  found on step  962
  no. of rejections          322
 stored as   -87

 highest radius point found:
  at point   -0.122  -0.657  -5.559
  closest atom surface    3.657   OG1 THR B  276
  2nd closest surface     3.659   OG1 THR C  276
  found on step  952
  this is also current point
  no. of rejections          323
 stored as   -88

 highest radius point found:
  at point   -0.122  -0.662  -5.809
  closest atom surface    3.864   OG1 THR B  276
  2nd closest surface     3.864   OG1 THR D  276
  found on step  877
 current point:
  at point   -0.122  -0.667  -5.809
  closest atom surface    3.864   OG1 THR C  276
  2nd closest surface     3.864   OG1 THR B  276
  found on step  906
  no. of rejections          320
 stored as   -89

 highest radius point found:
  at point   -0.124  -0.671  -6.059
  closest atom surface    4.073   OG1 THR B  276
  2nd closest surface     4.073   OG1 THR D  276
  found on step  995
  this is also current point
  no. of rejections          311
 stored as   -90

 highest radius point found:
  at point   -0.125  -0.681  -6.309
  closest atom surface    4.285   OG1 THR C  276
  2nd closest surface     4.286   OG1 THR B  276
  found on step  992
  this is also current point
  no. of rejections          313
 stored as   -91

 highest radius point found:
  at point   -0.132  -0.688  -6.559
  closest atom surface    4.499   OG1 THR B  276
  2nd closest surface     4.500   OG1 THR C  276
  found on step  939
  this is also current point
  no. of rejections          305
 stored as   -92

 highest radius point found:
  at point   -0.131  -0.695  -6.809
  closest atom surface    4.718   OG1 THR B  276
  2nd closest surface     4.718   OG1 THR D  276
  found on step  615
 current point:
  at point   -0.129  -0.698  -6.809
  closest atom surface    4.717   OG1 THR C  276
  2nd closest surface     4.718   OG1 THR A  276
  found on step  995
  no. of rejections          296
 stored as   -93

 highest radius point found:
  at point   -0.137  -0.703  -7.059
  closest atom surface    4.936   OG1 THR B  276
  2nd closest surface     4.938   OG1 THR C  276
  found on step  964
  this is also current point
  no. of rejections          286
 stored as   -94

 highest radius point found:
  at point   -0.130  -0.714  -7.309
  closest atom surface    5.158   OG1 THR A  276
  2nd closest surface     5.158   OG1 THR C  276
  found on step  997
  this is also current point
  no. of rejections          276
 stored as   -95

 highest radius point found:
  at point   -0.138  -0.718  -7.559
  closest atom surface    5.383   OG1 THR D  276
  2nd closest surface     5.384   OG1 THR B  276
  found on step  950
  this is also current point
  no. of rejections          278
 stored as   -96

 highest radius point found:
  at point   -0.139  -0.728  -7.809
  closest atom surface    5.608   OG1 THR C  276
  2nd closest surface     5.608   OG1 THR A  276
  found on step  989
  this is also current point
  no. of rejections          251
 stored as   -97

 highest radius point found:
  at point   -0.147  -0.738  -8.059
  closest atom surface    5.834   OG1 THR C  276
  2nd closest surface     5.835   OG1 THR B  276
  found on step  946
  this is also current point
  no. of rejections          266
 stored as   -98

 highest radius point found:
  at point   -0.147  -0.743  -8.309
  closest atom surface    6.064   OG1 THR C  276
  2nd closest surface     6.064   OG1 THR B  276
  found on step  961
  this is also current point
  no. of rejections          268
 stored as   -99

 highest radius point found:
  at point   -0.149  -0.751  -8.559
  closest atom surface    6.290   CD1 ILE C  308
  2nd closest surface     6.291   CD1 ILE A  308
  found on step  770
 current point:
  at point   -0.153  -0.753  -8.559
  closest atom surface    6.287   CD1 ILE C  308
  2nd closest surface     6.288   CD1 ILE B  308
  found on step  932
  no. of rejections          392
 stored as  -100

 highest radius point found:
  at point   -0.151  -0.759  -8.809
  closest atom surface    6.233   CD1 ILE C  308
  2nd closest surface     6.233   CD1 ILE A  308
  found on step  976
  this is also current point
  no. of rejections          399
 stored as  -101

 highest radius point found:
  at point   -0.157  -0.769  -9.059
  closest atom surface    6.180   CD1 ILE C  308
  2nd closest surface     6.183   CD1 ILE B  308
  found on step  971
  this is also current point
  no. of rejections          411
 stored as  -102

 highest radius point found:
  at point   -0.158  -0.773  -9.309
  closest atom surface    6.142   CD1 ILE B  308
  2nd closest surface     6.142   CD1 ILE C  308
  found on step  913
  this is also current point
  no. of rejections          433
 stored as  -103

 highest radius point found:
  at point   -0.162  -0.778  -9.559
  closest atom surface    6.105   CD1 ILE D  308
  2nd closest surface     6.106   CD1 ILE B  308
  found on step  990
  this is also current point
  no. of rejections          403
 stored as  -104

 highest radius point found:
  at point   -0.162  -0.790  -9.809
  closest atom surface    6.078   CD1 ILE A  308
  2nd closest surface     6.079   CD1 ILE C  308
  found on step  764
 current point:
  at point   -0.163  -0.786  -9.809
  closest atom surface    6.078   CD1 ILE D  308
  2nd closest surface     6.080   CD1 ILE B  308
  found on step  943
  no. of rejections          430
 stored as  -105

 highest radius point found:
  at point   -0.166  -0.797 -10.059
  closest atom surface    6.060   CD1 ILE C  308
  2nd closest surface     6.061   CD1 ILE A  308
  found on step  742
 current point:
  at point   -0.163  -0.795 -10.059
  closest atom surface    6.058   CD1 ILE A  308
  2nd closest surface     6.060   CD1 ILE D  308
  found on step  970
  no. of rejections          396
 stored as  -106

 highest radius point found:
  at point   -0.169  -0.802 -10.309
  closest atom surface    6.048   CD1 ILE D  308
  2nd closest surface     6.050   CD1 ILE B  308
  found on step  885
  this is also current point
  no. of rejections          420
 stored as  -107

 highest radius point found:
  at point   -0.174  -0.814 -10.559
  closest atom surface    6.044   CD1 ILE C  308
  2nd closest surface     6.045   CD1 ILE B  308
  found on step  514
 current point:
  at point   -0.174  -0.809 -10.559
  closest atom surface    6.044   CD1 ILE D  308
  2nd closest surface     6.044   CD1 ILE B  308
  found on step  972
  no. of rejections          410
 stored as  -108

 highest radius point found:
  at point   -0.174  -0.820 -10.809
  closest atom surface    6.050   CD1 ILE C  308
  2nd closest surface     6.051   CD1 ILE A  308
  found on step  384
 current point:
  at point   -0.181  -0.817 -10.809
  closest atom surface    6.045   CD1 ILE B  308
  2nd closest surface     6.049   CD1 ILE D  308
  found on step  946
  no. of rejections          410
 stored as  -109

 highest radius point found:
  at point   -0.177  -0.827 -11.059
  closest atom surface    6.063   CD1 ILE B  308
  2nd closest surface     6.063   CD1 ILE D  308
  found on step  930
  this is also current point
  no. of rejections          377
 stored as  -110

 highest radius point found:
  at point   -0.179  -0.835 -11.309
  closest atom surface    6.029   CG2 ILE A  308
  2nd closest surface     6.030   CG2 ILE D  308
  found on step  981
  this is also current point
  no. of rejections          423
 stored as  -111

 highest radius point found:
  at point   -0.182  -0.843 -11.559
  closest atom surface    5.966   CG2 ILE D  308
  2nd closest surface     5.966   CG2 ILE A  308
  found on step  928
  this is also current point
  no. of rejections          405
 stored as  -112

 highest radius point found:
  at point   -0.185  -0.851 -11.809
  closest atom surface    5.908   CG2 ILE A  308
  2nd closest surface     5.909   CG2 ILE C  308
  found on step  717
 current point:
  at point   -0.195  -0.837 -11.809
  closest atom surface    5.898   CG2 ILE D  308
  2nd closest surface     5.898   CG2 ILE B  308
  found on step  907
  no. of rejections          428
 stored as  -113

 highest radius point found:
  at point   -0.190  -0.857 -12.059
  closest atom surface    5.859   CG2 ILE D  308
  2nd closest surface     5.860   CG2 ILE B  308
  found on step  928
  this is also current point
  no. of rejections          403
 stored as  -114

 highest radius point found:
  at point   -0.188  -0.869 -12.309
  closest atom surface    5.816   CG2 ILE A  308
  2nd closest surface     5.817   CG2 ILE C  308
  found on step  976
  this is also current point
  no. of rejections          428
 stored as  -115

 highest radius point found:
  at point   -0.194  -0.874 -12.559
  closest atom surface    5.785   CG2 ILE D  308
  2nd closest surface     5.786   CG2 ILE A  308
  found on step  919
  this is also current point
  no. of rejections          428
 stored as  -116

 highest radius point found:
  at point   -0.199  -0.882 -12.809
  closest atom surface    5.759   CG2 ILE B  308
  2nd closest surface     5.760   CG2 ILE C  308
  found on step  835
 current point:
  at point   -0.200  -0.882 -12.809
  closest atom surface    5.758   CG2 ILE B  308
  2nd closest surface     5.759   CG2 ILE C  308
  found on step  951
  no. of rejections          418
 stored as  -117

 highest radius point found:
  at point   -0.196  -0.897 -13.059
  closest atom surface    5.737   CG2 ILE C  308
  2nd closest surface     5.739   CG2 ILE A  308
  found on step  648
 current point:
  at point   -0.207  -0.889 -13.059
  closest atom surface    5.736   CG2 ILE B  308
  2nd closest surface     5.743   CG2 ILE C  308
  found on step  883
  no. of rejections          426
 stored as  -118

 highest radius point found:
  at point   -0.206  -0.900 -13.309
  closest atom surface    5.732   CG2 ILE C  308
  2nd closest surface     5.732   CG2 ILE B  308
  found on step  696
 current point:
  at point   -0.198  -0.898 -13.309
  closest atom surface    5.731   CG2 ILE A  308
  2nd closest surface     5.734   CG2 ILE D  308
  found on step  957
  no. of rejections          425
 stored as  -119

 highest radius point found:
  at point   -0.203  -0.904 -13.559
  closest atom surface    5.732   CG2 ILE A  308
  2nd closest surface     5.732   CG2 ILE D  308
  found on step  848
 current point:
  at point   -0.203  -0.907 -13.559
  closest atom surface    5.731   CG2 ILE A  308
  2nd closest surface     5.733   CG2 ILE C  308
  found on step  895
  no. of rejections          410
 stored as  -120

 highest radius point found:
  at point   -0.207  -0.913 -13.809
  closest atom surface    5.741   CG2 ILE D  308
  2nd closest surface     5.741   CG2 ILE A  308
  found on step  865
 current point:
  at point   -0.207  -0.915 -13.809
  closest atom surface    5.740   CG2 ILE C  308
  2nd closest surface     5.741   CG2 ILE A  308
  found on step  909
  no. of rejections          427
 stored as  -121

 highest radius point found:
  at point   -0.211  -0.919 -14.059
  closest atom surface    5.756   CG2 ILE D  308
  2nd closest surface     5.757   CG2 ILE B  308
  found on step  916
  this is also current point
  no. of rejections          430
 stored as  -122

 highest radius point found:
  at point   -0.213  -0.930 -14.309
  closest atom surface    5.781   CG2 ILE C  308
  2nd closest surface     5.781   CG2 ILE A  308
  found on step  998
  this is also current point
  no. of rejections          428
 stored as  -123

 highest radius point found:
  at point   -0.217  -0.934 -14.559
  closest atom surface    5.811   CG2 ILE D  308
  2nd closest surface     5.813   CG2 ILE B  308
  found on step  230
 current point:
  at point   -0.214  -0.934 -14.559
  closest atom surface    5.810   CG2 ILE D  308
  2nd closest surface     5.812   CG2 ILE A  308
  found on step  971
  no. of rejections          417
 stored as  -124

 highest radius point found:
  at point   -0.219  -0.946 -14.809
  closest atom surface    5.853   CG2 ILE C  308
  2nd closest surface     5.853   CG2 ILE A  308
  found on step  998
  this is also current point
  no. of rejections          407
 stored as  -125

 highest radius point found:
  at point   -0.223  -0.953 -15.059
  closest atom surface    5.901   CG2 ILE C  308
  2nd closest surface     5.902   CG2 ILE B  308
  found on step  990
  this is also current point
  no. of rejections          391
 stored as  -126

 highest radius point found:
  at point   -0.225  -0.961 -15.309
  closest atom surface    5.956   CG2 ILE C  308
  2nd closest surface     5.958   CG2 ILE A  308
  found on step  860
  this is also current point
  no. of rejections          439
 stored as  -127

 highest radius point found:
  at point   -0.227  -0.968 -15.559
  closest atom surface    6.020   CG2 ILE C  308
  2nd closest surface     6.021   CG2 ILE A  308
  found on step  953
  this is also current point
  no. of rejections          394
 stored as  -128

 highest radius point found:
  at point   -0.229  -0.978 -15.809
  closest atom surface    6.089   CG2 ILE C  308
  2nd closest surface     6.091   CG2 ILE A  308
  found on step   89
 current point:
  at point   -0.229  -0.979 -15.809
  closest atom surface    6.089   CG2 ILE C  308
  2nd closest surface     6.090   CG2 ILE A  308
  found on step  951
  no. of rejections          388
 stored as  -129

 highest radius point found:
  at point   -0.235  -0.984 -16.059
  closest atom surface    6.168   CG2 ILE B  308
  2nd closest surface     6.168   CG2 ILE C  308
  found on step  947
  this is also current point
  no. of rejections          409
 stored as  -130

 highest radius point found:
  at point   -0.233  -0.991 -16.309
  closest atom surface    6.252   CG2 ILE A  308
  2nd closest surface     6.254   CG2 ILE D  308
  found on step  921
  this is also current point
  no. of rejections          370
 stored as  -131

 highest radius point found:
  at point   -0.239  -1.004 -16.559
  closest atom surface    6.341   CG2 ILE C  308
  2nd closest surface     6.345   CG2 ILE A  308
  found on step  524
 current point:
  at point   -0.240  -1.004 -16.559
  closest atom surface    6.340   CG2 ILE C  308
  2nd closest surface     6.346   CG2 ILE B  308
  found on step  985
  no. of rejections          390
 stored as  -132

 highest radius point found:
  at point   -0.240  -1.007 -16.809
  closest atom surface    6.443   CG2 ILE A  308
  2nd closest surface     6.444   CG2 ILE D  308
  found on step  702
 current point:
  at point   -0.238  -1.010 -16.809
  closest atom surface    6.441   CG2 ILE A  308
  2nd closest surface     6.441   CG2 ILE C  308
  found on step  942
  no. of rejections          432
 stored as  -133

 highest radius point found:
  at point   -0.244  -1.015 -17.059
  closest atom surface    6.547   CG2 ILE C  308
  2nd closest surface     6.548   CG2 ILE B  308
  found on step  969
  this is also current point
  no. of rejections          383
 stored as  -134

 highest radius point found:
  at point   -0.249  -1.022 -17.309
  closest atom surface    6.657   CG2 ILE B  308
  2nd closest surface     6.659   CG2 ILE C  308
  found on step  322
 current point:
  at point   -0.243  -1.026 -17.309
  closest atom surface    6.655   CG2 ILE A  308
  2nd closest surface     6.656   CG2 ILE C  308
  found on step  959
  no. of rejections          380
 stored as  -135

 highest radius point found:
  at point   -0.251  -1.030 -17.559
  closest atom surface    6.736   CG  PRO B  309
  2nd closest surface     6.738   CG  PRO C  309
  found on step  951
  this is also current point
  no. of rejections          408
 stored as  -136

 highest radius point found:
  at point   -0.257  -1.035 -17.809
  closest atom surface    6.758   CG  PRO B  309
  2nd closest surface     6.758   CG  PRO D  309
  found on step  931
  this is also current point
  no. of rejections          407
 stored as  -137

 highest radius point found:
  at point   -0.255  -1.045 -18.059
  closest atom surface    6.793   CG  PRO D  309
  2nd closest surface     6.793   CG  PRO C  309
  found on step   11
 current point:
  at point   -0.252  -1.045 -18.059
  closest atom surface    6.791   CG  PRO A  309
  2nd closest surface     6.792   CG  PRO C  309
  found on step  996
  no. of rejections          414
 stored as  -138

 highest radius point found:
  at point   -0.259  -1.056 -18.309
  closest atom surface    6.828   CG  PRO C  309
  2nd closest surface     6.829   CG  PRO B  309
  found on step  776
 current point:
  at point   -0.260  -1.049 -18.309
  closest atom surface    6.827   CG  PRO D  309
  2nd closest surface     6.829   CG  PRO B  309
  found on step  969
  no. of rejections          404
 stored as  -139

 highest radius point found:
  at point   -0.260  -1.058 -18.559
  closest atom surface    6.874   CG  PRO D  309
  2nd closest surface     6.875   CG  PRO A  309
  found on step  958
  this is also current point
  no. of rejections          406
 stored as  -140

 highest radius point found:
  at point   -0.264  -1.067 -18.809
  closest atom surface    6.927   CG  PRO D  309
  2nd closest surface     6.928   CG  PRO B  309
  found on step  478
 current point:
  at point   -0.263  -1.069 -18.809
  closest atom surface    6.927   CG  PRO C  309
  2nd closest surface     6.928   CG  PRO A  309
  found on step  910
  no. of rejections          408
 stored as  -141

 highest radius point found:
  at point   -0.266  -1.075 -19.059
  closest atom surface    6.987   CG  PRO D  309
  2nd closest surface     6.987   CG  PRO A  309
  found on step  686
 current point:
  at point   -0.266  -1.076 -19.059
  closest atom surface    6.987   CG  PRO C  309
  2nd closest surface     6.987   CG  PRO A  309
  found on step  940
  no. of rejections          432
 stored as  -142

 highest radius point found:
  at point   -0.268  -1.083 -19.309
  closest atom surface    7.053   CG  PRO D  309
  2nd closest surface     7.053   CG  PRO A  309
  found on step  977
  this is also current point
  no. of rejections          415
 stored as  -143

 highest radius point found:
  at point   -0.271  -1.091 -19.559
  closest atom surface    7.124   CG  PRO D  309
  2nd closest surface     7.125   CG  PRO A  309
  found on step  951
  this is also current point
  no. of rejections          398
 stored as  -144

 highest radius point found:
  at point   -0.275  -1.099 -19.809
  closest atom surface    7.202   CB  ALA C  312
  2nd closest surface     7.203   CG  PRO B  309
  found on step  961
  this is also current point
  no. of rejections          406
 stored as  -145

 highest radius point found:
  at point   -0.278  -1.105 -20.059
  closest atom surface    7.258   CB  ALA D  312
  2nd closest surface     7.258   CB  ALA B  312
  found on step  944
  this is also current point
  no. of rejections          410
 stored as  -146

 highest radius point found:
  at point   -0.278  -1.119 -20.309
  closest atom surface    7.319   CB  ALA C  312
  2nd closest surface     7.320   CB  ALA A  312
  found on step  629
 current point:
  at point   -0.276  -1.120 -20.309
  closest atom surface    7.317   CB  ALA A  312
  2nd closest surface     7.319   CB  ALA C  312
  found on step  966
  no. of rejections          404
 stored as  -147

 highest radius point found:
  at point   -0.280  -1.126 -20.559
  closest atom surface    7.389   CB  ALA A  312
  2nd closest surface     7.389   CB  ALA C  312
  found on step  870
 current point:
  at point   -0.282  -1.126 -20.559
  closest atom surface    7.388   CB  ALA C  312
  2nd closest surface     7.390   CB  ALA A  312
  found on step  893
  no. of rejections          388
 stored as  -148

 highest radius point found:
  at point   -0.286  -1.130 -20.809
  closest atom surface    7.466   CB  ALA D  312
  2nd closest surface     7.466   CB  ALA B  312
  found on step  993
  this is also current point
  no. of rejections          407
 stored as  -149

 highest radius point found:
  at point   -0.289  -1.141 -21.059
  closest atom surface    7.545   CB  ALA C  312
  2nd closest surface     7.549   CB  ALA A  312
  found on step  963
  this is also current point
  no. of rejections          396
 stored as  -150

 highest radius point found:
  at point   -0.291  -1.146 -21.309
  closest atom surface    7.635   CB  ALA C  312
  2nd closest surface     7.636   CB  ALA D  312
  found on step  441
 current point:
  at point   -0.299  -1.145 -21.309
  closest atom surface    7.629   CB  ALA B  312
  2nd closest surface     7.632   CB  ALA C  312
  found on step  987
  no. of rejections          389
 stored as  -151

 highest radius point found:
  at point   -0.296  -1.153 -21.559
  closest atom surface    7.728   CB  ALA B  312
  2nd closest surface     7.728   CB  ALA C  312
  found on step  930
  this is also current point
  no. of rejections          376
 stored as  -152

 highest radius point found:
  at point   -0.297  -1.161 -21.809
  closest atom surface    7.827   CB  ALA D  312
  2nd closest surface     7.828   CB  ALA C  312
  found on step  988
  this is also current point
  no. of rejections          386
 stored as  -153

 highest radius point found:
  at point   -0.300  -1.168 -22.059
  closest atom surface    7.931   CB  ALA D  312
  2nd closest surface     7.931   CB  ALA C  312
  found on step  965
  this is also current point
  no. of rejections          383
 stored as  -154

 highest radius point found:
  at point   -0.303  -1.177 -22.309
  closest atom surface    8.040   CB  ALA C  312
  2nd closest surface     8.041   CB  ALA D  312
  found on step  714
 current point:
  at point   -0.304  -1.174 -22.309
  closest atom surface    8.039   CB  ALA B  312
  2nd closest surface     8.039   CB  ALA D  312
  found on step  913
  no. of rejections          378
 stored as  -155

 highest radius point found:
  at point   -0.306  -1.184 -22.559
  closest atom surface    8.154   CB  ALA B  312
  2nd closest surface     8.155   CB  ALA C  312
  found on step  988
  this is also current point
  no. of rejections          377
 stored as  -156

 highest radius point found:
  at point   -0.308  -1.193 -22.809
  closest atom surface    8.273   CB  ALA C  312
  2nd closest surface     8.275   CB  ALA D  312
  found on step 1000
  this is also current point
  no. of rejections          389
 stored as  -157

 highest radius point found:
  at point   -0.310  -1.202 -23.059
  closest atom surface    8.397   CB  ALA C  312
  2nd closest surface     8.399   CB  ALA A  312
  found on step  708
 current point:
  at point   -0.310  -1.203 -23.059
  closest atom surface    8.396   CB  ALA C  312
  2nd closest surface     8.398   CB  ALA A  312
  found on step  897
  no. of rejections          414
 stored as  -158

 highest radius point found:
  at point   -0.315  -1.204 -23.309
  closest atom surface    8.525   CB  ALA B  312
  2nd closest surface     8.525   CB  ALA D  312
  found on step  845
 current point:
  at point   -0.315  -1.210 -23.309
  closest atom surface    8.524   CB  ALA C  312
  2nd closest surface     8.527   CB  ALA B  312
  found on step  967
  no. of rejections          373
 stored as  -159

 highest radius point found:
  at point   -0.312  -1.220 -23.559
  closest atom surface    8.656   CB  ALA A  312
  2nd closest surface     8.658   CB  ALA C  312
  found on step  424
 current point:
  at point   -0.307  -1.224 -23.559
  closest atom surface    8.651   CB  ALA A  312
  2nd closest surface     8.656   CB  ALA C  312
  found on step  932
  no. of rejections          365
 stored as  -160

 highest radius point found:
  at point   -0.319  -1.223 -23.809
  closest atom surface    8.780   CG  GLU C  313
  2nd closest surface     8.781   CG  GLU B  313
  found on step  986
  this is also current point
  no. of rejections          447
 stored as  -161

 highest radius point found:
  at point   -0.322  -1.229 -24.059
  closest atom surface    8.815   CG  GLU D  313
  2nd closest surface     8.815   CG  GLU B  313
  found on step  835
 current point:
  at point   -0.320  -1.229 -24.059
  closest atom surface    8.813   CG  GLU D  313
  2nd closest surface     8.816   CG  GLU A  313
  found on step  933
  no. of rejections          410
 stored as  -162

 highest radius point found:
  at point   -0.325  -1.240 -24.309
  closest atom surface    8.832   OE2 GLU C  313
  2nd closest surface     8.834   OE2 GLU B  313
  found on step  954
  this is also current point
  no. of rejections          401
 stored as  -163

 highest radius point found:
  at point   -0.328  -1.247 -24.559
  closest atom surface    8.844   OE2 GLU B  313
  2nd closest surface     8.844   OE2 GLU C  313
  found on step  718
 current point:
  at point   -0.326  -1.245 -24.559
  closest atom surface    8.843   OE2 GLU A  313
  2nd closest surface     8.844   OE2 GLU D  313
  found on step  985
  no. of rejections          407
 stored as  -164

 highest radius point found:
  at point   -0.329  -1.252 -24.809
  closest atom surface    8.860   OE2 GLU D  313
  2nd closest surface     8.860   OE2 GLU A  313
  found on step  755
 current point:
  at point   -0.332  -1.254 -24.809
  closest atom surface    8.860   OE2 GLU B  313
  2nd closest surface     8.861   OE2 GLU D  313
  found on step  967
  no. of rejections          408
 stored as  -165

 highest radius point found:
  at point   -0.334  -1.259 -25.059
  closest atom surface    8.882   OE2 GLU D  313
  2nd closest surface     8.883   OE2 GLU B  313
  found on step  938
  this is also current point
  no. of rejections          416
 stored as  -166

 highest radius point found:
  at point   -0.337  -1.269 -25.309
  closest atom surface    8.911   OE2 GLU B  313
  2nd closest surface     8.912   OE2 GLU D  313
  found on step  193
 current point:
  at point   -0.334  -1.267 -25.309
  closest atom surface    8.910   OE2 GLU D  313
  2nd closest surface     8.911   OE2 GLU A  313
  found on step  992
  no. of rejections          426
 stored as  -167

 highest radius point found:
  at point   -0.338  -1.279 -25.559
  closest atom surface    8.945   OE2 GLU C  313
  2nd closest surface     8.946   OE2 GLU A  313
  found on step  990
  this is also current point
  no. of rejections          417
 stored as  -168

 highest radius point found:
  at point   -0.340  -1.285 -25.809
  closest atom surface    8.986   OE2 GLU A  313
  2nd closest surface     8.987   OE2 GLU D  313
  found on step  746
 current point:
  at point   -0.343  -1.285 -25.809
  closest atom surface    8.985   OE2 GLU B  313
  2nd closest surface     8.987   OE2 GLU C  313
  found on step  954
  no. of rejections          406
 stored as  -169

 highest radius point found:
  at point   -0.343  -1.292 -26.059
  closest atom surface    9.032   OE2 GLU A  313
  2nd closest surface     9.032   OE2 GLU D  313
  found on step  937
  this is also current point
  no. of rejections          409
 stored as  -170

 highest radius point found:
  at point   -0.347  -1.300 -26.309
  closest atom surface    9.083   OE2 GLU D  313
  2nd closest surface     9.084   OE2 GLU A  313
  found on step  827
 current point:
  at point   -0.348  -1.298 -26.309
  closest atom surface    9.082   OE2 GLU D  313
  2nd closest surface     9.083   OE2 GLU B  313
  found on step  962
  no. of rejections          413
 stored as  -171

 highest radius point found:
  at point   -0.349  -1.303 -26.559
  closest atom surface    9.136   OE2 GLU D  313
  2nd closest surface     9.140   OE2 GLU A  313
  found on step  346
 current point:
  at point   -0.354  -1.302 -26.559
  closest atom surface    9.135   OE2 GLU D  313
  2nd closest surface     9.136   OE2 GLU B  313
  found on step  991
  no. of rejections          401
 stored as  -172

 highest radius point found:
  at point   -0.351  -1.316 -26.809
  closest atom surface    9.202   OE2 GLU A  313
  2nd closest surface     9.203   OE2 GLU C  313
  found on step  995
  this is also current point
  no. of rejections          426
 stored as  -173

 highest radius point found:
  at point   -0.355  -1.324 -27.059
  closest atom surface    9.271   OE2 GLU A  313
  2nd closest surface     9.271   OE2 GLU B  313
  found on step  957
  this is also current point
  no. of rejections          414
 stored as  -174

 highest radius point found:
  at point   -0.361  -1.335 -27.309
  closest atom surface    9.341   OE2 GLU C  313
  2nd closest surface     9.341   OE2 GLU B  313
  found on step  989
  this is also current point
  no. of rejections          414
 stored as  -175

 highest radius point found:
  at point   -0.360  -1.339 -27.559
  closest atom surface    9.422   OE2 GLU A  313
  2nd closest surface     9.422   OE2 GLU C  313
  found on step  329
 current point:
  at point   -0.362  -1.341 -27.559
  closest atom surface    9.421   OE2 GLU B  313
  2nd closest surface     9.421   OE2 GLU C  313
  found on step  971
  no. of rejections          412
 stored as  -176

 highest radius point found:
  at point   -0.363  -1.348 -27.809
  closest atom surface    9.505   OE2 GLU A  313
  2nd closest surface     9.505   OE2 GLU C  313
  found on step  958
  this is also current point
  no. of rejections          407
 stored as  -177

 highest radius point found:
  at point   -0.366  -1.355 -28.059
  closest atom surface    9.593   OE2 GLU A  313
  2nd closest surface     9.594   OE2 GLU D  313
  found on step  989
  this is also current point
  no. of rejections          431
 stored as  -178

 highest radius point found:
  at point   -0.367  -1.365 -28.309
  closest atom surface    9.685   OE2 GLU A  313
  2nd closest surface     9.685   OE2 GLU C  313
  found on step  897
  this is also current point
  no. of rejections          416
 stored as  -179

 highest radius point found:
  at point   -0.372  -1.372 -28.559
  closest atom surface    9.783   OE2 GLU C  313
  2nd closest surface     9.784   OE2 GLU A  313
  found on step  954
  this is also current point
  no. of rejections          404
 stored as  -180

 highest radius point found:
  at point   -0.376  -1.379 -28.809
  closest atom surface    9.886   OE2 GLU B  313
  2nd closest surface     9.886   OE2 GLU C  313
  found on step  621
 current point:
  at point   -0.377  -1.374 -28.809
  closest atom surface    9.884   OE2 GLU D  313
  2nd closest surface     9.884   OE2 GLU B  313
  found on step  988
  no. of rejections          413
 stored as  -181

 highest radius point found:
  at point   -0.380  -1.385 -29.059
  closest atom surface    9.991   OE2 GLU B  313
  2nd closest surface     9.993   OE2 GLU D  313
  found on step  817
 current point:
  at point   -0.373  -1.387 -29.059
  closest atom surface    9.990   OE2 GLU A  313
  2nd closest surface     9.993   OE2 GLU C  313
  found on step  889
  no. of rejections          404
 stored as  -182

 highest radius point found:
  at point   -0.380  -1.395 -29.309
  closest atom surface   10.104   OE2 GLU C  313
  2nd closest surface    10.105   OE2 GLU B  313
  found on step  502
 current point:
  at point   -0.381  -1.392 -29.309
  closest atom surface   10.104   OE2 GLU B  313
  2nd closest surface    10.104   OE2 GLU D  313
  found on step  889
  no. of rejections          373
 stored as  -183

 highest radius point found:
  at point   -0.381  -1.403 -29.559
  closest atom surface   10.219   OE2 GLU A  313
  2nd closest surface    10.220   OE2 GLU C  313
  found on step  996
  this is also current point
  no. of rejections          419
 stored as  -184

 highest radius point found:
  at point   -0.386  -1.410 -29.809
  closest atom surface   10.340   OE2 GLU B  313
  2nd closest surface    10.340   OE2 GLU C  313
  found on step  912
  this is also current point
  no. of rejections          365
 stored as  -185

 highest radius point found:
  at point   -0.388  -1.416 -30.059
  closest atom surface   10.463   OE2 GLU D  313
  2nd closest surface    10.463   OE2 GLU B  313
  found on step  987
  this is also current point
  no. of rejections          393
 stored as  -186

 highest radius point found:
  at point   -0.393  -1.424 -30.309
  closest atom surface   10.589   OE2 GLU B  313
  2nd closest surface    10.591   OE2 GLU D  313
  found on step  995
  this is also current point
  no. of rejections          348
 stored as  -187

 highest radius point found:
  at point   -0.392  -1.435 -30.559
  closest atom surface   10.720   OE2 GLU A  313
  2nd closest surface    10.720   OE2 GLU C  313
  found on step  999
  this is also current point
  no. of rejections          390
 stored as  -188

 highest radius point found:
  at point   -0.397  -1.436 -30.809
  closest atom surface   10.853   OE2 GLU D  313
  2nd closest surface    10.855   OE2 GLU B  313
  found on step  991
  this is also current point
  no. of rejections          344
 stored as  -189

 highest radius point found:
  at point   -0.400  -1.449 -31.059
  closest atom surface   10.994   OE2 GLU B  313
  2nd closest surface    10.995   OE2 GLU C  313
  found on step  964
  this is also current point
  no. of rejections          371
 stored as  -190

 highest radius point found:
  at point   -0.402  -1.457 -31.309
  closest atom surface   11.136   OE2 GLU C  313
  2nd closest surface    11.136   OE2 GLU B  313
  found on step  903
  this is also current point
  no. of rejections          390
 stored as  -191

 highest radius point found:
  at point   -0.405  -1.462 -31.559
  closest atom surface   11.281   OE2 GLU D  313
  2nd closest surface    11.281   OE2 GLU A  313
  found on step  937
  this is also current point
  no. of rejections          397
 stored as  -192

 highest radius point found:
  at point   -0.408  -1.469 -31.809
  closest atom surface   11.428   OE2 GLU D  313
  2nd closest surface    11.429   OE2 GLU B  313
  found on step  954
  this is also current point
  no. of rejections          377
 stored as  -193

 highest radius point found:
  at point   -0.412  -1.477 -32.059
  closest atom surface   11.579   OE2 GLU B  313
  2nd closest surface    11.580   OE2 GLU D  313
  found on step  983
  this is also current point
  no. of rejections          366
 stored as  -194

 highest radius point found:
  at point   -0.411  -1.487 -32.309
  closest atom surface   11.733   OE2 GLU A  313
  2nd closest surface    11.735   OE2 GLU D  313
  found on step  961
  this is also current point
  no. of rejections          368
 stored as  -195

 highest radius point found:
  at point   -0.415  -1.494 -32.559
  closest atom surface   11.892   OE2 GLU A  313
  2nd closest surface    11.892   OE2 GLU D  313
  found on step  458
 current point:
  at point   -0.415  -1.492 -32.559
  closest atom surface   11.890   OE2 GLU D  313
  2nd closest surface    11.892   OE2 GLU A  313
  found on step  989
  no. of rejections          349
 stored as  -196

 highest radius point found:
  at point   -0.419  -1.500 -32.809
  closest atom surface   12.051   OE2 GLU D  313
  2nd closest surface    12.052   OE2 GLU B  313
  found on step  176
 current point:
  at point   -0.416  -1.497 -32.809
  closest atom surface   12.048   OE2 GLU D  313
  2nd closest surface    12.050   OE2 GLU A  313
  found on step  997
  no. of rejections          350
 stored as  -197

 highest radius point found:
  at point   -0.421  -1.510 -33.059
  closest atom surface   12.214   OE2 GLU A  313
  2nd closest surface    12.214   OE2 GLU B  313
  found on step  982
  this is also current point
  no. of rejections          376
 stored as  -198

 highest radius point found:
  at point   -0.424  -1.517 -33.309
  closest atom surface   12.379   OE2 GLU A  313
  2nd closest surface    12.379   OE2 GLU D  313
  found on step  800
 current point:
  at point   -0.423  -1.512 -33.309
  closest atom surface   12.376   OE2 GLU D  313
  2nd closest surface    12.379   OE2 GLU A  313
  found on step  931
  no. of rejections          402
 stored as  -199

 highest radius point found:
  at point   -0.428  -1.528 -33.559
  closest atom surface   12.546   OE2 GLU C  313
  2nd closest surface    12.546   OE2 GLU B  313
  found on step  944
  this is also current point
  no. of rejections          348
 stored as  -200

 highest radius point found:
  at point   -0.432  -1.536 -33.809
  closest atom surface   12.715   OE2 GLU B  313
  2nd closest surface    12.716   OE2 GLU C  313
  found on step  807
 current point:
  at point   -0.428  -1.531 -33.809
  closest atom surface   12.715   OE2 GLU A  313
  2nd closest surface    12.716   OE2 GLU D  313
  found on step  999
  no. of rejections          349
 stored as  -201

 highest radius point found:
  at point   -0.433  -1.541 -34.059
  closest atom surface   12.889   OE2 GLU B  313
  2nd closest surface    12.889   OE2 GLU A  313
  found on step  915
  this is also current point
  no. of rejections          340
 stored as  -202

 highest radius point found:
  at point   -0.432  -1.553 -34.309
  closest atom surface   13.061   OE2 GLU A  313
  2nd closest surface    13.062   OE2 GLU C  313
  found on step  926
  this is also current point
  no. of rejections          330
 stored as  -203

 highest radius point found:
  at point   -0.439  -1.558 -34.559
  closest atom surface   13.240   OE2 GLU B  313
  2nd closest surface    13.240   OE2 GLU C  313
  found on step  928
  this is also current point
  no. of rejections          347
 stored as  -204

 highest radius point found:
  at point   -0.443  -1.566 -34.809
  closest atom surface   13.418   OE2 GLU B  313
  2nd closest surface    13.419   OE2 GLU C  313
  found on step  962
  this is also current point
  no. of rejections          361
 stored as  -205

 highest radius point found:
  at point   -0.442  -1.570 -35.059
  closest atom surface   13.599   OE2 GLU A  313
  2nd closest surface    13.599   OE2 GLU D  313
  found on step  771
 current point:
  at point   -0.447  -1.574 -35.059
  closest atom surface   13.598   OE2 GLU B  313
  2nd closest surface    13.599   OE2 GLU C  313
  found on step  916
  no. of rejections          340
 stored as  -206

 highest radius point found:
  at point   -0.444  -1.577 -35.309
  closest atom surface   13.781   OE2 GLU D  313
  2nd closest surface    13.781   OE2 GLU A  313
  found on step  865
 current point:
  at point   -0.440  -1.574 -35.309
  closest atom surface   13.778   OE2 GLU A  313
  2nd closest surface    13.778   OE2 GLU D  313
  found on step  952
  no. of rejections          351
 stored as  -207

 highest radius point found:
  at point   -0.449  -1.586 -35.559
  closest atom surface   13.967   OE2 GLU D  313
  2nd closest surface    13.967   OE2 GLU A  313
  found on step  596
 current point:
  at point   -0.452  -1.582 -35.559
  closest atom surface   13.964   OE2 GLU D  313
  2nd closest surface    13.964   OE2 GLU B  313
  found on step  848
  no. of rejections          363
 stored as  -208

 highest radius point found:
  at point   -0.451  -1.597 -35.809
  closest atom surface   14.152   OE2 GLU A  313
  2nd closest surface    14.153   OE2 GLU C  313
  found on step  862
 current point:
  at point   -0.452  -1.592 -35.809
  closest atom surface   14.151   OE2 GLU D  313
  2nd closest surface    14.153   OE2 GLU B  313
  found on step  934
  no. of rejections          342
 stored as  -209

 highest radius point found:
  at point   -0.456  -1.602 -36.059
  closest atom surface   14.341   OE2 GLU B  313
  2nd closest surface    14.341   OE2 GLU D  313
  found on step  959
  this is also current point
  no. of rejections          317
 stored as  -210

 highest radius point found:
  at point   -0.455  -1.609 -36.309
  closest atom surface   14.530   OE2 GLU A  313
  2nd closest surface    14.530   OE2 GLU D  313
  found on step  850
 current point:
  at point   -0.460  -1.614 -36.309
  closest atom surface   14.529   OE2 GLU C  313
  2nd closest surface    14.530   OE2 GLU B  313
  found on step  933
  no. of rejections          340
 stored as  -211

 highest radius point found:
  at point   -0.459  -1.618 -36.559
  closest atom surface   14.722   OE2 GLU A  313
  2nd closest surface    14.723   OE2 GLU D  313
  found on step  924
  this is also current point
  no. of rejections          346
 stored as  -212

 highest radius point found:
  at point   -0.466  -1.629 -36.809
  closest atom surface   14.914   OE2 GLU B  313
  2nd closest surface    14.914   OE2 GLU C  313
  found on step  963
  this is also current point
  no. of rejections          322
 stored as  -213

 highest radius point found:
  at point   -0.467  -1.636 -37.059
  closest atom surface   15.085   O   MET A  832
  2nd closest surface    15.085   O   MET C  832
  found on step  954
  this is also current point
  no. of rejections          379
 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
   -36.80900    14.91406   -53.28454     0.00018   (sampled)
   -36.68400    14.81848   -53.15938     0.00036 (mid-point)
   -36.55900    14.72180   -53.03422     0.00054   (sampled)
   -36.43400    14.62564   -52.90912     0.00073 (mid-point)
   -36.30900    14.52986   -52.78401     0.00092   (sampled)
   -36.18400    14.43534   -52.65896     0.00111 (mid-point)
   -36.05900    14.34060   -52.53391     0.00130   (sampled)
   -35.93400    14.24707   -52.40886     0.00150 (mid-point)
   -35.80900    14.15242   -52.28381     0.00170   (sampled)
   -35.68400    14.05939   -52.15870     0.00190 (mid-point)
   -35.55900    13.96652   -52.03359     0.00210   (sampled)
   -35.43400    13.87343   -51.90848     0.00231 (mid-point)
   -35.30900    13.78079   -51.78337     0.00252   (sampled)
   -35.18400    13.68963   -51.65832     0.00273 (mid-point)
   -35.05900    13.59878   -51.53328     0.00295   (sampled)
   -34.93400    13.50895   -51.40825     0.00316 (mid-point)
   -34.80900    13.41784   -51.28323     0.00339   (sampled)
   -34.68400    13.32852   -51.15816     0.00361 (mid-point)
   -34.55900    13.23970   -51.03309     0.00384   (sampled)
   -34.43400    13.15041   -50.90801     0.00407 (mid-point)
   -34.30900    13.06122   -50.78293     0.00430   (sampled)
   -34.18400    12.97501   -50.65780     0.00454 (mid-point)
   -34.05900    12.88877   -50.53266     0.00478   (sampled)
   -33.93400    12.80184   -50.40764     0.00502 (mid-point)
   -33.80900    12.71546   -50.28261     0.00526   (sampled)
   -33.68400    12.63022   -50.15754     0.00551 (mid-point)
   -33.55900    12.54550   -50.03246     0.00577   (sampled)
   -33.43400    12.46253   -49.90733     0.00602 (mid-point)
   -33.30900    12.37896   -49.78219     0.00628   (sampled)
   -33.18400    12.29624   -49.65714     0.00655 (mid-point)
   -33.05900    12.21416   -49.53209     0.00681   (sampled)
   -32.93400    12.13246   -49.40697     0.00708 (mid-point)
   -32.80900    12.05059   -49.28186     0.00736   (sampled)
   -32.68400    11.97083   -49.15681     0.00763 (mid-point)
   -32.55900    11.89156   -49.03176     0.00792   (sampled)
   -32.43400    11.81199   -48.90669     0.00820 (mid-point)
   -32.30900    11.73312   -48.78162     0.00849   (sampled)
   -32.18400    11.65719   -48.65653     0.00878 (mid-point)
   -32.05900    11.57931   -48.53144     0.00908   (sampled)
   -31.93400    11.50370   -48.40636     0.00938 (mid-point)
   -31.80900    11.42845   -48.28128     0.00968   (sampled)
   -31.68400    11.35425   -48.15622     0.00999 (mid-point)
   -31.55900    11.28083   -48.03116     0.01031   (sampled)
   -31.43400    11.20853   -47.90612     0.01062 (mid-point)
   -31.30900    11.13614   -47.78108     0.01094   (sampled)
   -31.18400    11.06495   -47.65601     0.01127 (mid-point)
   -31.05900    10.99444   -47.53094     0.01160   (sampled)
   -30.93400    10.92412   -47.40577     0.01193 (mid-point)
   -30.80900    10.85325   -47.28060     0.01227   (sampled)
   -30.68400    10.78818   -47.15557     0.01261 (mid-point)
   -30.55900    10.71981   -47.03053     0.01296   (sampled)
   -30.43400    10.65519   -46.90542     0.01331 (mid-point)
   -30.30900    10.58891   -46.78030     0.01366   (sampled)
   -30.18400    10.52552   -46.65521     0.01402 (mid-point)
   -30.05900    10.46283   -46.53012     0.01438   (sampled)
   -29.93400    10.40083   -46.40507     0.01475 (mid-point)
   -29.80900    10.33956   -46.28002     0.01512   (sampled)
   -29.68400    10.27873   -46.15495     0.01550 (mid-point)
   -29.55900    10.21856   -46.02988     0.01588   (sampled)
   -29.43400    10.16119   -45.90482     0.01627 (mid-point)
   -29.30900    10.10380   -45.77977     0.01666   (sampled)
   -29.18400    10.04718   -45.65467     0.01705 (mid-point)
   -29.05900     9.99082   -45.52957     0.01745   (sampled)
   -28.93400     9.93765   -45.40451     0.01785 (mid-point)
   -28.80900     9.88559   -45.27946     0.01826   (sampled)
   -28.68400     9.83387   -45.15439     0.01867 (mid-point)
   -28.55900     9.78297   -45.02933     0.01909   (sampled)
   -28.43400     9.73353   -44.90425     0.01951 (mid-point)
   -28.30900     9.68496   -44.77917     0.01993   (sampled)
   -28.18400     9.63838   -44.65407     0.02036 (mid-point)
   -28.05900     9.59300   -44.52898     0.02079   (sampled)
   -27.93400     9.54819   -44.40391     0.02123 (mid-point)
   -27.80900     9.50460   -44.27885     0.02167   (sampled)
   -27.68400     9.46247   -44.15378     0.02211 (mid-point)
   -27.55900     9.42159   -44.02871     0.02256   (sampled)
   -27.43400     9.38090   -43.90369     0.02301 (mid-point)
   -27.30900     9.34076   -43.77867     0.02347   (sampled)
   -27.18400     9.30531   -43.65351     0.02393 (mid-point)
   -27.05900     9.27075   -43.52835     0.02439   (sampled)
   -26.93400     9.23582   -43.40328     0.02486 (mid-point)
   -26.80900     9.20222   -43.27822     0.02533   (sampled)
   -26.68400     9.16908   -43.15304     0.02580 (mid-point)
   -26.55900     9.13600   -43.02787     0.02628   (sampled)
   -26.43400     9.10893   -42.90285     0.02676 (mid-point)
   -26.30900     9.08325   -42.77783     0.02724   (sampled)
   -26.18400     9.05691   -42.65276     0.02773 (mid-point)
   -26.05900     9.03168   -42.52769     0.02821   (sampled)
   -25.93400     9.00791   -42.40263     0.02870 (mid-point)
   -25.80900     8.98556   -42.27756     0.02920   (sampled)
   -25.68400     8.96497   -42.15252     0.02969 (mid-point)
   -25.55900     8.94545   -42.02748     0.03019   (sampled)
   -25.43400     8.92841   -41.90238     0.03069 (mid-point)
   -25.30900     8.91118   -41.77729     0.03119   (sampled)
   -25.18400     8.89611   -41.65219     0.03169 (mid-point)
   -25.05900     8.88156   -41.52708     0.03220   (sampled)
   -24.93400     8.86990   -41.40201     0.03270 (mid-point)
   -24.80900     8.85972   -41.27694     0.03321   (sampled)
   -24.68400     8.85189   -41.15191     0.03372 (mid-point)
   -24.55900     8.84353   -41.02688     0.03423   (sampled)
   -24.43400     8.83752   -40.90182     0.03473 (mid-point)
   -24.30900     8.83241   -40.77676     0.03524   (sampled)
   -24.18400     8.83051   -40.65164     0.03576 (mid-point)
   -24.05900     8.81457   -40.52652     0.03627   (sampled)
   -23.93400     8.79698   -40.40147     0.03678 (mid-point)
   -23.80900     8.78041   -40.27642     0.03730   (sampled)
   -23.68400     8.72646   -40.15136     0.03782 (mid-point)
   -23.55900     8.65608   -40.02631     0.03835   (sampled)
   -23.43400     8.59248   -39.90105     0.03889 (mid-point)
   -23.30900     8.52456   -39.77579     0.03944   (sampled)
   -23.18400     8.46152   -39.65077     0.03999 (mid-point)
   -23.05900     8.39661   -39.52574     0.04056   (sampled)
   -22.93400     8.33440   -39.40065     0.04113 (mid-point)
   -22.80900     8.27336   -39.27557     0.04171   (sampled)
   -22.68400     8.21334   -39.15049     0.04230 (mid-point)
   -22.55900     8.15447   -39.02541     0.04290   (sampled)
   -22.43400     8.09676   -38.90034     0.04351 (mid-point)
   -22.30900     8.04023   -38.77527     0.04412   (sampled)
   -22.18400     7.98512   -38.65019     0.04475 (mid-point)
   -22.05900     7.93099   -38.52512     0.04538   (sampled)
   -21.93400     7.87813   -38.40005     0.04602 (mid-point)
   -21.80900     7.82659   -38.27497     0.04667   (sampled)
   -21.68400     7.77688   -38.14992     0.04733 (mid-point)
   -21.55900     7.72756   -38.02486     0.04799   (sampled)
   -21.43400     7.68066   -37.89979     0.04867 (mid-point)
   -21.30900     7.63489   -37.77472     0.04935   (sampled)
   -21.18400     7.58926   -37.64969     0.05004 (mid-point)
   -21.05900     7.54508   -37.52466     0.05074   (sampled)
   -20.93400     7.50512   -37.39952     0.05145 (mid-point)
   -20.80900     7.46622   -37.27438     0.05216   (sampled)
   -20.68400     7.42718   -37.14933     0.05288 (mid-point)
   -20.55900     7.38881   -37.02428     0.05361   (sampled)
   -20.43400     7.35335   -36.89923     0.05435 (mid-point)
   -20.30900     7.31904   -36.77418     0.05509   (sampled)
   -20.18400     7.28888   -36.64898     0.05584 (mid-point)
   -20.05900     7.25753   -36.52378     0.05659   (sampled)
   -19.93400     7.22941   -36.39874     0.05736 (mid-point)
   -19.80900     7.20221   -36.27370     0.05812   (sampled)
   -19.68400     7.16286   -36.14861     0.05890 (mid-point)
   -19.55900     7.12423   -36.02352     0.05968   (sampled)
   -19.43400     7.08757   -35.89846     0.06047 (mid-point)
   -19.30900     7.05251   -35.77340     0.06127   (sampled)
   -19.18400     7.01871   -35.64832     0.06208 (mid-point)
   -19.05900     6.98656   -35.52325     0.06290   (sampled)
   -18.93400     6.95610   -35.39818     0.06372 (mid-point)
   -18.80900     6.92731   -35.27312     0.06455   (sampled)
   -18.68400     6.89999   -35.14802     0.06538 (mid-point)
   -18.55900     6.87439   -35.02292     0.06623   (sampled)
   -18.43400     6.85210   -34.89791     0.06707 (mid-point)
   -18.30900     6.82810   -34.77291     0.06793   (sampled)
   -18.18400     6.80957   -34.64776     0.06878 (mid-point)
   -18.05900     6.79251   -34.52262     0.06965   (sampled)
   -17.93400     6.77439   -34.39752     0.07051 (mid-point)
   -17.80900     6.75758   -34.27242     0.07139   (sampled)
   -17.68400     6.74601   -34.14735     0.07226 (mid-point)
   -17.55900     6.73625   -34.02229     0.07314   (sampled)
   -17.43400     6.71499   -33.89722     0.07402 (mid-point)
   -17.30900     6.65721   -33.77215     0.07492   (sampled)
   -17.18400     6.60197   -33.64709     0.07583 (mid-point)
   -17.05900     6.54741   -33.52202     0.07676   (sampled)
   -16.93400     6.49485   -33.39693     0.07770 (mid-point)
   -16.80900     6.44305   -33.27184     0.07866   (sampled)
   -16.68400     6.39166   -33.14683     0.07963 (mid-point)
   -16.55900     6.34105   -33.02182     0.08062   (sampled)
   -16.43400     6.29687   -32.89663     0.08163 (mid-point)
   -16.30900     6.25201   -32.77144     0.08264   (sampled)
   -16.18400     6.21048   -32.64638     0.08368 (mid-point)
   -16.05900     6.16817   -32.52133     0.08472   (sampled)
   -15.93400     6.12796   -32.39626     0.08578 (mid-point)
   -15.80900     6.08940   -32.27120     0.08685   (sampled)
   -15.68400     6.05391   -32.14610     0.08794 (mid-point)
   -15.55900     6.02025   -32.02101     0.08904   (sampled)
   -15.43400     5.98737   -31.89595     0.09015 (mid-point)
   -15.30900     5.95636   -31.77089     0.09127   (sampled)
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    20.06600     5.01005     3.62714    41.08888 (mid-point)
    20.19100     5.11205     3.75217    41.09040   (sampled)
    20.31600     5.21642     3.87732    41.09186 (mid-point)
    20.44100     5.31948     4.00247    41.09327   (sampled)
    20.56600     5.42452     4.12754    41.09462 (mid-point)
    20.69100     5.52989     4.25262    41.09592   (sampled)
    20.81600     5.63461     4.37762    41.09718 (mid-point)
    20.94100     5.73889     4.50262    41.09838   (sampled)
    21.06600     5.84773     4.62784    41.09955 (mid-point)
    21.19100     5.95699     4.75306    41.10067   (sampled)
    21.31600     6.06486     4.87811    41.10175 (mid-point)
    21.44100     6.17317     5.00317    41.10280   (sampled)
    21.56600     6.27401     5.12824    41.10381 (mid-point)
    21.69100     6.33908     5.25331    41.10480   (sampled)
    21.81600     6.40514     5.37849    41.10577 (mid-point)
    21.94100     6.47051     5.50368    41.10672   (sampled)
    22.06600     6.54142     5.62870    41.10765 (mid-point)
    22.19100     6.61158     5.75371    41.10856   (sampled)
    22.31600     6.68229     5.87877    41.10945 (mid-point)
    22.44100     6.75424     6.00382    41.11032   (sampled)
    22.56600     6.82920     6.12897    41.11117 (mid-point)
    22.69100     6.90404     6.25411    41.11201   (sampled)
    22.81600     6.98003     6.37915    41.11282 (mid-point)
    22.94100     7.05713     6.50419    41.11362   (sampled)
    23.06600     7.13574     6.62929    41.11440 (mid-point)
    23.19100     7.21541     6.75440    41.11517   (sampled)
    23.31600     7.28705     6.87943    41.11592 (mid-point)
    23.44100     7.35594     7.00445    41.11665   (sampled)
    23.56600     7.42702     7.12956    41.11737 (mid-point)
    23.69100     7.49894     7.25467    41.11808   (sampled)
    23.81600     7.57349     7.37975    41.11878 (mid-point)
    23.94100     7.64785     7.50482    41.11946   (sampled)
    24.06600     7.72346     7.62991    41.12012 (mid-point)
    24.19100     7.80010     7.75499    41.12078   (sampled)
    24.31600     7.87727     7.88002    41.12142 (mid-point)
    24.44100     7.95497     8.00505    41.12205   (sampled)
    24.56600     8.03602     8.13024    41.12266 (mid-point)
    24.69100     8.11536     8.25543    41.12327   (sampled)
    24.81600     8.19717     8.38048    41.12386 (mid-point)
    24.94100     8.27982     8.50553    41.12444   (sampled)
    25.06600     8.36281     8.63060    41.12501 (mid-point)
    25.19100     8.44664     8.75567    41.12557   (sampled)
    25.31600     8.53159     8.88073    41.12611 (mid-point)
    25.44100     8.61698     9.00578    41.12665   (sampled)
    25.56600     8.70311     9.13086    41.12717 (mid-point)
    25.69100     8.79001     9.25593    41.12769   (sampled)
    25.81600     8.87786     9.38096    41.12819 (mid-point)
    25.94100     8.96630     9.50599    41.12869   (sampled)
    26.06600     9.05585     9.63122    41.12917 (mid-point)
    26.19100     9.14442     9.75645    41.12965   (sampled)
    26.31600     9.23697     9.88145    41.13012 (mid-point)
    26.44100     9.32700    10.00645    41.13057   (sampled)
    26.56600     9.41915    10.13160    41.13102 (mid-point)
    26.69100     9.51193    10.25676    41.13146   (sampled)
    26.81600     9.60626    10.38185    41.13189 (mid-point)
    26.94100     9.69970    10.50694    41.13232   (sampled)
    27.06600     9.79466    10.63203    41.13273 (mid-point)
    27.19100     9.88964    10.75712    41.13314   (sampled)
    27.31600     9.98469    10.88219    41.13354 (mid-point)
    27.44100    10.08029    11.00727    41.13393   (sampled)
    27.56600    10.17788    11.13234    41.13431 (mid-point)
    27.69100    10.27502    11.25741    41.13469   (sampled)
    27.81600    10.37243    11.38250    41.13506 (mid-point)
    27.94100    10.47033    11.50760    41.13542   (sampled)
    28.06600    10.56975    11.63264    41.13578 (mid-point)
    28.19100    10.66845    11.75768    41.13613   (sampled)
    28.31600    10.76807    11.88272    41.13647 (mid-point)
    28.44100    10.86658    12.00775    41.13681   (sampled)
    28.56600    10.96822    12.13292    41.13714 (mid-point)
    28.69100    11.06887    12.25808    41.13746   (sampled)
    28.81600    11.16993    12.38324    41.13778 (mid-point)
    28.94100    11.27140    12.50839    41.13810   (sampled)
    29.06600    11.37408    12.63342    41.13840 (mid-point)
    29.19100    11.47715    12.75845    41.13871   (sampled)
    29.31600    11.58048    12.88350    41.13900 (mid-point)
    29.44100    11.68382    13.00855    41.13929   (sampled)
    29.56600    11.78760    13.13365    41.13958 (mid-point)
    29.69100    11.89116    13.25875    41.13986   (sampled)
    29.81600    11.99520    13.38376    41.14014 (mid-point)
    29.94100    12.09888    13.50876    41.14041   (sampled)
    30.06600    12.20460    13.63388    41.14068 (mid-point)
    30.19100    12.31063    13.75899    41.14094   (sampled)
    30.31600    12.41656    13.88413    41.14120 (mid-point)
    30.44100    12.52203    14.00927    41.14145   (sampled)
    30.56600    12.62827    14.13435    41.14170 (mid-point)
    30.69100    12.73481    14.25942    41.14195   (sampled)
    30.81600    12.84191    14.38447    41.14219 (mid-point)
    30.94100    12.94929    14.50953    41.14242   (sampled)
    31.06600    13.05664    14.63467    41.14266 (mid-point)
    31.19100    13.16337    14.75981    41.14289   (sampled)
    31.31600    13.27152    14.88488    41.14311 (mid-point)
    31.44100    13.37993    15.00995    41.14334   (sampled)
    31.56600    13.48900    15.13497    41.14355 (mid-point)
    31.69100    13.59792    15.25998    41.14377   (sampled)
    31.81600    13.70719    15.38515    41.14398 (mid-point)
    31.94100    13.81609    15.51031    41.14419   (sampled)
    32.06600    13.92535    15.63540    41.14440 (mid-point)
    32.19100    14.03484    15.76049    41.14460   (sampled)
    32.31600    14.14548    15.88551    41.14480 (mid-point)
    32.44100    14.25497    16.01052    41.14499   (sampled)
    32.56600    14.36577    16.13563    41.14518 (mid-point)
    32.69100    14.47661    16.26073    41.14537   (sampled)
    32.81600    14.58741    16.38580    41.14556 (mid-point)
    32.94100    14.69841    16.51088    41.14575   (sampled)
    33.06600    14.80944    16.63592    41.14593 (mid-point)
    33.19100    14.92067    16.76096    41.14611   (sampled)

 Minimum radius found:      0.108 angstroms.



 For spherical probe approach, The geometric factor
         F= sum(ds/area) along channel is   41.146 angstroms**-1
 This yields a macroscopic predicted molar conductance of:
   (1/rho)*(100/F)= (2.4/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= 29 pS/M.
  (TAG      1   Rmin=     0.10816   Gmacro=    29.16436 Conn_Gmacro=    -1.00000 ).
 HOLE: normal completion