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A S C    The Analytic Surface Calculation Package



S C R I P T     1



To get a feeling on how to use scripts, read the sections below as well as the examples in the other script files.


The Input File SCRIPT 1

ch_env workdir "/var/www/htdocs/SURFACE/tmp" 
ch_env objdir "/var/www/htdocs/SURFACE/tmp" 
ch_env commdir "/var/www/htdocs/SURFACE/tmp"
include "std.def"   # standard definitions
r_lib
sf_set em86         # surface parameters of McLachlan and Eisenberg 1986
time 1
echo "wk_obj(2)", wk_obj(2)
r_pdb wk_obj(2), heavy, _nohyd
asc
sf_val(asc,full)
listob
listml
listre
listat
quit

This Script is used to read PDB protein structure file (1crn.brk, here), calculates the surface analytically and displays the result.


# program package ASC/GM
# version 2.1  (April 1995)
#
# Author: Frank Eisenhaber
#
#

ch_env workdir "/booby1/adm_bork/www/htdocs/ASC_2.12/" 
ch_env objdir "/data/pdb/" 
ch_env commdir "/booby1/adm_bork/www/htdocs/ASC_2.12/"

# The above environment settings have to be included whenever you
# submit a script to the EMBL;
# that's because ASC started by the WWW server won't run in it's
# default directory.
#
# If you run ASC at your site, the settings have to be:
# 
#    workdir: the directory to copy the output to
#    objdir : the location of your pdb-files
#    commdir: where you place your scripts and the file "std.def"
# 

include "std.def"   # standard definitions

r_lib
sf_set em86         # surface parameters of McLachlan and Eisenberg 1986
time 1

# input of first molecule

r_pdb "1crn.brk", heavy, _nohyd

#
# other options for input
#
# r_msf  "1crn.msf", em86
# r_msf  "1crn_sfty.msf", "sfmcla.sfty"
# r_xyzr "1crn.xyzr"
#
# If strings are required as parameters of commands, the user may
# apply the wk_obj-string array:
#
#   1) Prior to invoking asc, issue the command
#
#             setenv wk_obj2 1crn.brk
#
#      if 1crn.brk is the required string.
#
#   2) The corresponding command in the script asc_start would be
#
#             r_pdb wk_obj(2)
#
# The number 2 may be replaced by any digit from 0-9, there are 10
# predefined strings wk_obj() available. This option is useful, if
# many structures have to be treated in a similar manner and asc is
# called as system call from another program or a csh-script.
#
# !!! this is only for the use at your site !!!
# 
# !! never set one of the wk_obj(n) when submitting a job to the EMBL !!
#

#
# calculate surface of current selection of active atoms
# (all heavy atoms of 1crn)
#

asc

#
# show full results of surface energy calculation
#

sf_val(asc,full)

#
# print different listings
#

listob	# list of the objects currently hold

listml  # list of the selected molecules

listre  # list of the selected residues

listat  # list of the selected atoms

# end of command script.
# Finish the session with quit
#

quit



SCRIPT 1 Output

Below, you see the corresponding output for the above example.
The lines starting with 'asc >' respond to the script input, all the others are produces by ASC.

 
Start of Package ASC - Analytical Surface Calculation
*****************************************************
Copyright 1992-1994 by Frank Eisenhaber
All rights reserved
 
Time of program execution    : Tue May  2 11:12:37 1995
non-default command file     : asc_cal_sf
non-default protocol file    : asc_cal.out
operating system             : SGI IRIX64
program version              : 2.10
 
asc > {
asc > ch_env workdir "/booby1/adm_bork/www/htdocs/ASC.21/"
asc > ch_env objdir "/data/pdb/"
asc > ch_env commdir "/booby1/adm_bork/www/htdocs/ASC.21/"
asc > include "std.def"
asc > {
asc > define COMMDIR commdir()
asc > define WORKDIR workdir()
asc > define LIBDIR  libdir()
asc > define OBJDIR  objdir()
asc > define PI      (atan(1.)*4.)
asc > }
asc > r_lib

rwlb_sfty: 9 set(s) with 56 pairs of surf.energy parameters read
rwlb_retp: std.topology of 32 residues with 390 atoms is read
rwlb_ps_e: 58 atom parameters read (periodic system of elements)

asc > sf_set em86

sel. sf_set: em86 (equiv.we92);  2.80 <= 6 radii <=  3.30

asc > time 1
asc > r_pdb "1crn.brk", heavy, _nohyd

rw_pdb: new independent object(No.  1): 1crn.brk   , selection code 01013
rw_pdb: selection of 327 atom(s), 46 residue(s) and 1 molecule(s)
pdb_lbre: include standard residue information for object 1
pdb_lbre: mode=2,i.e. check PDB-order and completeness(heavy atoms)

asc > asc

sfp0: 327 atom(s) of actual segment selected for sf-computation
sfp0: 52 chem.group(s) of actual segment selected for sf-comp.
The cpu-time consumption is 0:00:00,10.
The cpu-time consumption is 0:00:00,57.
The cpu-time consumption is 0:00:00,61.
analytically calculated area of molecule(s) :   2988.270

asc > sf_val(asc,full)

mode of surface calculation : analytical
surface energy sets              em86             we92
surface(mode= 1):a=    2988.270, e1=      24.501, e2=     -87.429
  hydrophobic   :                A1=    2085.711, A2=    2066.195
  hydrophilic   :                A1=     902.559, A2=     922.075
  due to type  1:a=    2066.195, e1=      33.059, e2=      24.794 *  202 atom(s)
  due to type  2:a=     590.098, e1=      -3.541, e2=     -68.451 *   62 atom(s)
  due to type  3:a=      50.183, e1=      -1.204, e2=      -8.782 *    2 atom(s)
  due to type  4:a=     202.067, e1=      -1.212, e2=     -23.440 *   53 atom(s)
  due to type  5:a=      60.210, e1=      -3.010, e2=     -11.199 *    2 atom(s)
  due to type  6:a=      19.516, e1=       0.410, e2=      -0.351 *    6 atom(s)

asc > listob

*** list of all objects (number = 1) currently hold ***
  i  Nr. dep.  name 
  1   1    0   1crn.brk        =first_ob  =last_ob
 
asc > listml

 *** list of 1 selected molecule(s) ***
  i Nr. name   object residues atoms
  1  1  1crn      1       46     327

asc > listre

 *** list of 46 selected residue(s) *** 
 or.Nr  (ct.Nr) name type molecule atoms surface(asc)
     1  (    1) THR  T aa      1      7      74.9
     2  (    2) THR  T aa      1      7      20.6
     3  (    3) CYS  C aa      1      6       0.0
     4  (    4) CYS  C aa      1      6       0.0
     5  (    5) PRO  P aa      1      7      55.7
     6  (    6) SER  S aa      1      6      47.3
     7  (    7) ILE  I aa      1      8     129.5
     8  (    8) VAL  V aa      1      7     105.3
     9  (    9) ALA  A aa      1      5       7.2
    10  (   10) ARG  R aa      1     11      60.2
    11  (   11) SER  S aa      1      6      58.8
    12  (   12) ASN  N aa      1      8      70.5
    13  (   13) PHE  F aa      1     11       7.9
    14  (   14) ASN  N aa      1      8      82.2
    15  (   15) VAL  V aa      1      7      98.6
    16  (   16) CYS  C aa      1      6      18.5
    17  (   17) ARG  R aa      1     11      93.5
    18  (   18) LEU  L aa      1      8     145.0
    19  (   19) PRO  P aa      1      7     114.9
    20  (   20) GLY  G aa      1      4      52.9
    21  (   21) THR  T aa      1      7      33.6
    22  (   22) PRO  P aa      1      7      84.5
    23  (   23) GLU  E aa      1      9      60.3
    24  (   24) ALA  A aa      1      5      62.1
    25  (   25) ILE  I aa      1      8     104.6
    26  (   26) CYS  C aa      1      6       0.0
    27  (   27) ALA  A aa      1      5      11.2
    28  (   28) THR  T aa      1      7     120.1
    29  (   29) TYR  Y aa      1     12     163.6
    30  (   30) THR  T aa      1      7      24.0
    31  (   31) GLY  G aa      1      4      36.9
    32  (   32) CYS  C aa      1      6       3.7
    33  (   33) ILE  I aa      1      8      52.7
    34  (   34) ILE  I aa      1      8      79.2
    35  (   35) ILE  I aa      1      8      34.8
    36  (   36) PRO  P aa      1      7     146.3
    37  (   37) GLY  G aa      1      4      42.1
    38  (   38) ALA  A aa      1      5      87.5
    39  (   39) THR  T aa      1      7     120.5
    40  (   40) CYS  C aa      1      6      43.7
    41  (   41) PRO  P aa      1      7      58.5
    42  (   42) GLY  G aa      1      4      75.5
    43  (   43) ASP  D aa      1      8     102.4
    44  (   44) TYR  Y aa      1     12      58.8
    45  (   45) ALA  A aa      1      5      72.7
    46  (   46) ASNt N aa      1      9      65.1

asc > listat

 *** list of 327 selected atom(s) ***
 or.Nr (ct.Nr) name type residue  ml        x        y        z  surface(asc)
     1 (    1)  N    351    1THR   1   17.047   14.099    3.625      22.9
     2 (    2)  CA   241    1THR   1   16.967   12.784    4.338      13.6
     3 (    3)  C    211    1THR   1   15.685   12.755    5.133       0.0
     4 (    4)  O    411    1THR   1   15.268   13.825    5.594       0.0
     5 (    5)  CB   244    1THR   1   18.170   12.703    5.337       0.2
     6 (    6)  OG1  472    1THR   1   19.334   12.829    4.463      17.2
     7 (    7)  CG2  294    1THR   1   18.150   11.546    6.304      21.0
     8 (    8)  N    351    2THR   1   15.115   11.555    5.265       3.8
     9 (    9)  CA   241    2THR   1   13.856   11.469    6.066       0.0
    10 (   10)  C    211    2THR   1   14.164   10.785    7.379       0.0
    11 (   11)  O    411    2THR   1   14.993    9.862    7.443       4.8
    12 (   12)  CB   244    2THR   1   12.732   10.711    5.261       0.0
    13 (   13)  OG1  472    2THR   1   13.308    9.439    4.926       9.5
    14 (   14)  CG2  294    2THR   1   12.484   11.442    3.895       2.5
    15 (   15)  N    351    3CYS   1   13.488   11.241    8.417       0.0
    16 (   16)  CA   241    3CYS   1   13.660   10.707    9.787       0.0
    17 (   17)  C    211    3CYS   1   12.269   10.431   10.323       0.0
    18 (   18)  O    411    3CYS   1   11.393   11.308   10.185       0.0
    19 (   19)  CB   276    3CYS   1   14.368   11.748   10.691       0.0
    20 (   20)  SG   511    3CYS   1   15.885   12.426   10.016       0.0
    21 (   21)  N    351    4CYS   1   12.019    9.272   10.928       0.0
    22 (   22)  CA   241    4CYS   1   10.646    8.991   11.408       0.0
    23 (   23)  C    211    4CYS   1   10.654    8.793   12.919       0.0
    24 (   24)  O    411    4CYS   1   11.659    8.296   13.491       0.0
    25 (   25)  CB   276    4CYS   1   10.057    7.752   10.682       0.0
    26 (   26)  SG   511    4CYS   1    9.837    8.018    8.904       0.0
    27 (   27)  N    311    5PRO   1    9.561    9.108   13.563       0.0
    28 (   28)  CA   242    5PRO   1    9.448    9.034   15.012       0.0
    29 (   29)  C    211    5PRO   1    9.288    7.670   15.606       0.2
    30 (   30)  O    411    5PRO   1    9.490    7.519   16.819      20.3
    31 (   31)  CB   272    5PRO   1    8.230    9.957   15.345      21.9
    32 (   32)  CG   272    5PRO   1    7.338    9.786   14.114      13.4
    33 (   33)  CD   275    5PRO   1    8.366    9.804   12.958       0.0
    34 (   34)  N    351    6SER   1    8.875    6.686   14.796       0.0
    35 (   35)  CA   241    6SER   1    8.673    5.314   15.279       2.0
    36 (   36)  C    211    6SER   1    8.753    4.376   14.083       0.0
    37 (   37)  O    411    6SER   1    8.726    4.858   12.923       0.0
    38 (   38)  CB   273    6SER   1    7.340    5.121   15.996      37.4
    39 (   39)  OG   471    6SER   1    6.274    5.220   15.031       8.0
    40 (   40)  N    351    7ILE   1    8.881    3.075   14.358       3.0
    41 (   41)  CA   241    7ILE   1    8.912    2.083   13.258       0.4
    42 (   42)  C    211    7ILE   1    7.581    2.090   12.506       0.0
    43 (   43)  O    411    7ILE   1    7.670    2.031   11.245       0.1
    44 (   44)  CB   243    7ILE   1    9.207    0.677   13.924       7.4
    45 (   45)  CG1  271    7ILE   1   10.714    0.702   14.312       9.8
    46 (   46)  CG2  292    7ILE   1    8.811   -0.477   12.969      41.9
    47 (   47)  CD1  293    7ILE   1   11.185   -0.516   15.142      66.9
    48 (   48)  N    351    8VAL   1    6.458    2.162   13.159       0.5
    49 (   49)  CA   241    8VAL   1    5.145    2.209   12.453       2.3
    50 (   50)  C    211    8VAL   1    5.115    3.379   11.461       0.0
    51 (   51)  O    411    8VAL   1    4.664    3.268   10.343       0.0
    52 (   52)  CB   243    8VAL   1    3.995    2.354   13.478       2.9
    53 (   53)  CG1  292    8VAL   1    2.716    2.891   12.869      37.7
    54 (   54)  CG2  292    8VAL   1    3.758    1.032   14.208      62.0
    55 (   55)  N    351    9ALA   1    5.606    4.546   11.941       0.0
    56 (   56)  CA   241    9ALA   1    5.598    5.767   11.082       1.5
    57 (   57)  C    211    9ALA   1    6.441    5.527    9.850       0.0
    58 (   58)  O    411    9ALA   1    6.052    5.933    8.744       0.0
    59 (   59)  CB   291    9ALA   1    6.022    6.977   11.891       5.7
    60 (   60)  N    351   10ARG   1    7.647    4.909   10.005       0.0
    61 (   61)  CA   241   10ARG   1    8.496    4.609    8.837       0.0
    62 (   62)  C    211   10ARG   1    7.798    3.609    7.876       0.0
    63 (   63)  O    411   10ARG   1    7.878    3.778    6.651       0.0
    64 (   64)  CB   271   10ARG   1    9.847    4.020    9.305       1.8
    65 (   65)  CG   271   10ARG   1   10.752    3.607    8.149      19.2
    66 (   66)  CD   274   10ARG   1   11.226    4.699    7.244       6.2
    67 (   67)  NE   352   10ARG   1   12.143    5.571    8.035       2.4
    68 (   68)  CZ   222   10ARG   1   12.758    6.609    7.443       6.7
    69 (   69)  NH1  361   10ARG   1   12.539    6.932    6.158      13.4
    70 (   70)  NH2  361   10ARG   1   13.601    7.322    8.202      10.5
    71 (   71)  N    351   11SER   1    7.186    2.582    8.445       0.0
    72 (   72)  CA   241   11SER   1    6.500    1.584    7.565       4.6
    73 (   73)  C    211   11SER   1    5.382    2.313    6.773       0.7
    74 (   74)  O    411   11SER   1    5.213    2.016    5.557       1.0
    75 (   75)  CB   273   11SER   1    5.908    0.462    8.400      30.1
    76 (   76)  OG   471   11SER   1    6.990   -0.272    9.012      22.4
    77 (   77)  N    351   12ASN   1    4.648    3.182    7.446       0.0
    78 (   78)  CA   241   12ASN   1    3.545    3.935    6.751       1.1
    79 (   79)  C    211   12ASN   1    4.107    4.851    5.691       0.0
    80 (   80)  O    411   12ASN   1    3.536    5.001    4.617       1.0
    81 (   81)  CB   271   12ASN   1    2.663    4.677    7.748       1.4
    82 (   82)  CG   212   12ASN   1    1.802    3.735    8.610       9.1
    83 (   83)  OD1  412   12ASN   1    1.567    2.613    8.165      26.6
    84 (   84)  ND2  362   12ASN   1    1.394    4.252    9.767      31.3
    85 (   85)  N    351   13PHE   1    5.259    5.498    6.005       0.0
    86 (   86)  CA   241   13PHE   1    5.929    6.358    5.055       0.0
    87 (   87)  C    211   13PHE   1    6.304    5.578    3.799       0.0
    88 (   88)  O    411   13PHE   1    6.136    6.072    2.653       0.0
    89 (   89)  CB   271   13PHE   1    7.183    6.994    5.754       0.0
    90 (   90)  CG   223   13PHE   1    7.884    8.006    4.883       0.0
    91 (   91)  CD1  251   13PHE   1    8.906    7.586    4.027       0.0
    92 (   92)  CD2  251   13PHE   1    7.532    9.373    4.983       0.0
    93 (   93)  CE1  251   13PHE   1    9.560    8.539    3.194       7.9
    94 (   94)  CE2  251   13PHE   1    8.176   10.281    4.145       0.0
    95 (   95)  CZ   251   13PHE   1    9.141    9.845    3.292       0.0
    96 (   96)  N    351   14ASN   1    6.900    4.390    3.989       0.0
    97 (   97)  CA   241   14ASN   1    7.331    3.607    2.791       1.0
    98 (   98)  C    211   14ASN   1    6.116    3.210    1.915       1.4
    99 (   99)  O    411   14ASN   1    6.240    3.144    0.684       2.9
   100 (  100)  CB   271   14ASN   1    8.145    2.404    3.240      19.2
   101 (  101)  CG   212   14ASN   1    9.555    2.856    3.730       9.7
   102 (  102)  OD1  412   14ASN   1   10.013    3.895    3.323      13.8
   103 (  103)  ND2  362   14ASN   1   10.120    1.956    4.539      34.1
   104 (  104)  N    351   15VAL   1    4.993    2.927    2.571       0.0
   105 (  105)  CA   241   15VAL   1    3.782    2.599    1.742       0.0
   106 (  106)  C    211   15VAL   1    3.296    3.871    1.004       0.1
   107 (  107)  O    411   15VAL   1    2.947    3.817   -0.189       1.6
   108 (  108)  CB   243   15VAL   1    2.698    1.953    2.608       2.3
   109 (  109)  CG1  292   15VAL   1    1.384    1.826    1.806      50.7
   110 (  110)  CG2  292   15VAL   1    3.174    0.533    3.005      43.9
   111 (  111)  N    351   16CYS   1    3.321    4.987    1.720       0.4
   112 (  112)  CA   241   16CYS   1    2.890    6.285    1.126      10.2
   113 (  113)  C    211   16CYS   1    3.687    6.597   -0.111       0.0
   114 (  114)  O    411   16CYS   1    3.200    7.147   -1.103       0.2
   115 (  115)  CB   276   16CYS   1    3.039    7.369    2.240       0.1
   116 (  116)  SG   511   16CYS   1    2.559    9.014    1.649       7.6
   117 (  117)  N    351   17ARG   1    4.997    6.227   -0.100       0.0
   118 (  118)  CA   241   17ARG   1    5.895    6.489   -1.213       0.0
   119 (  119)  C    211   17ARG   1    5.738    5.560   -2.409       2.1
   120 (  120)  O    411   17ARG   1    6.228    5.901   -3.507       7.9
   121 (  121)  CB   271   17ARG   1    7.370    6.507   -0.731      13.0
   122 (  122)  CG   271   17ARG   1    7.717    7.687    0.206       1.5
   123 (  123)  CD   274   17ARG   1    7.949    8.947   -0.615       0.0
   124 (  124)  NE   352   17ARG   1    9.212    8.856   -1.337       5.5
   125 (  125)  CZ   222   17ARG   1    9.537    9.533   -2.431       4.4
   126 (  126)  NH1  361   17ARG   1    8.659   10.350   -3.032      12.3
   127 (  127)  NH2  361   17ARG   1   10.793    9.491   -2.899      46.8
   128 (  128)  N    351   18LEU   1    5.051    4.411   -2.204       0.0
   129 (  129)  CA   241   18LEU   1    4.933    3.431   -3.326       2.3
   130 (  130)  C    211   18LEU   1    4.397    4.014   -4.620       3.0
   131 (  131)  O    411   18LEU   1    4.988    3.755   -5.687      25.6
   132 (  132)  CB   271   18LEU   1    4.196    2.184   -2.863       9.3
   133 (  133)  CG   243   18LEU   1    4.960    1.178   -1.991       0.7
   134 (  134)  CD1  292   18LEU   1    3.907    0.097   -1.634      44.8
   135 (  135)  CD2  292   18LEU   1    6.129    0.606   -2.768      59.4
   136 (  136)  N    311   19PRO   1    3.329    4.795   -4.543       0.0
   137 (  137)  CA   242   19PRO   1    2.792    5.376   -5.797      10.9
   138 (  138)  C    211   19PRO   1    3.573    6.540   -6.322       5.1
   139 (  139)  O    411   19PRO   1    3.260    7.045   -7.422      28.4
   140 (  140)  CB   272   19PRO   1    1.358    5.766   -5.472      35.8
   141 (  141)  CG   272   19PRO   1    1.223    5.694   -3.993      28.9
   142 (  142)  CD   275   19PRO   1    2.421    4.941   -3.408       5.7
   143 (  143)  N    351   20GLY   1    4.565    7.047   -5.559       0.0
   144 (  144)  CA   278   20GLY   1    5.366    8.191   -6.018      28.3
   145 (  145)  C    211   20GLY   1    5.007    9.481   -5.280       5.8
   146 (  146)  O    411   20GLY   1    5.535   10.510   -5.730      18.8
   147 (  147)  N    351   21THR   1    4.181    9.438   -4.262       0.9
   148 (  148)  CA   241   21THR   1    3.767   10.609   -3.513       5.7
   149 (  149)  C    211   21THR   1    5.017   11.397   -3.042       0.0
   150 (  150)  O    411   21THR   1    5.947   10.757   -2.523       0.0
   151 (  151)  CB   244   21THR   1    2.992   10.188   -2.225       0.0
   152 (  152)  OG1  472   21THR   1    2.051    9.144   -2.623      10.7
   153 (  153)  CG2  294   21THR   1    2.260   11.349   -1.551      16.4
   154 (  154)  N    311   22PRO   1    4.971   12.703   -3.176       0.0
   155 (  155)  CA   242   22PRO   1    6.143   13.513   -2.696       6.3
   156 (  156)  C    211   22PRO   1    6.400   13.233   -1.225       0.0
   157 (  157)  O    411   22PRO   1    5.485   13.061   -0.382       0.0
   158 (  158)  CB   272   22PRO   1    5.703   14.969   -2.920      20.7
   159 (  159)  CG   272   22PRO   1    4.676   14.893   -3.996      39.3
   160 (  160)  CD   275   22PRO   1    3.964   13.567   -3.811      18.2
   161 (  161)  N    351   23GLU   1    7.728   13.297   -0.921       4.4
   162 (  162)  CA   241   23GLU   1    8.114   13.103    0.500       0.0
   163 (  163)  C    211   23GLU   1    7.427   14.073    1.410       0.0
   164 (  164)  O    411   23GLU   1    7.036   13.682    2.540       0.0
   165 (  165)  CB   271   23GLU   1    9.648   13.285    0.660       5.4
   166 (  166)  CG   271   23GLU   1   10.440   12.093    0.063       3.4
   167 (  167)  CD   213   23GLU   1   11.941   12.170    0.391      13.4
   168 (  168)  OE1  414   23GLU   1   12.416   13.225    0.681      13.5
   169 (  169)  OE2  414   23GLU   1   12.539   11.070    0.292      20.2
   170 (  170)  N    351   24ALA   1    7.212   15.334    0.966       1.9
   171 (  171)  CA   241   24ALA   1    6.614   16.317    1.913       1.2
   172 (  172)  C    211   24ALA   1    5.212   15.936    2.350       1.4
   173 (  173)  O    411   24ALA   1    4.782   16.166    3.495       2.5
   174 (  174)  CB   291   24ALA   1    6.605   17.695    1.246      55.0
   175 (  175)  N    351   25ILE   1    4.445   15.318    1.405       0.0
   176 (  176)  CA   241   25ILE   1    3.074   14.894    1.756       0.0
   177 (  177)  C    211   25ILE   1    3.085   13.643    2.645       0.0
   178 (  178)  O    411   25ILE   1    2.315   13.523    3.578       0.3
   179 (  179)  CB   243   25ILE   1    2.204   14.637    0.462       0.0
   180 (  180)  CG1  271   25ILE   1    1.815   16.048   -0.129      20.1
   181 (  181)  CG2  292   25ILE   1    0.903   13.864    0.811      28.4
   182 (  182)  CD1  293   25ILE   1    0.756   16.761    0.757      55.9
   183 (  183)  N    351   26CYS   1    4.032   12.764    2.313       0.0
   184 (  184)  CA   241   26CYS   1    4.180   11.549    3.187       0.0
   185 (  185)  C    211   26CYS   1    4.632   11.944    4.596       0.0
   186 (  186)  O    411   26CYS   1    4.227   11.252    5.547       0.0
   187 (  187)  CB   276   26CYS   1    5.038   10.518    2.539       0.0
   188 (  188)  SG   511   26CYS   1    4.349    9.794    1.022       0.0
   189 (  189)  N    351   27ALA   1    5.408   13.012    4.694       0.0
   190 (  190)  CA   241   27ALA   1    5.879   13.502    6.026       0.0
   191 (  191)  C    211   27ALA   1    4.696   13.908    6.882       1.3
   192 (  192)  O    411   27ALA   1    4.528   13.422    8.025       0.3
   193 (  193)  CB   291   27ALA   1    6.880   14.615    5.830       9.6
   194 (  194)  N    351   28THR   1    3.827   14.802    6.358       0.0
   195 (  195)  CA   241   28THR   1    2.691   15.221    7.194       6.2
   196 (  196)  C    211   28THR   1    1.672   14.132    7.434       2.4
   197 (  197)  O    411   28THR   1    0.947   14.112    8.468      24.2
   198 (  198)  CB   244   28THR   1    1.986   16.520    6.614      17.1
   199 (  199)  OG1  472   28THR   1    1.664   16.221    5.230       8.9
   200 (  200)  CG2  294   28THR   1    2.914   17.739    6.700      61.3
   201 (  201)  N    351   29TYR   1    1.621   13.190    6.511       0.3
   202 (  202)  CA   241   29TYR   1    0.715   12.045    6.657       6.1
   203 (  203)  C    211   29TYR   1    1.125   11.125    7.815       0.3
   204 (  204)  O    411   29TYR   1    0.286   10.632    8.545      21.7
   205 (  205)  CB   271   29TYR   1    0.755   11.229    5.322       2.1
   206 (  206)  CG   223   29TYR   1   -0.203   10.044    5.354       2.1
   207 (  207)  CD1  251   29TYR   1   -1.547   10.337    5.645      21.4
   208 (  208)  CD2  251   29TYR   1    0.193    8.750    5.100       0.9
   209 (  209)  CE1  251   29TYR   1   -2.496    9.329    5.673      36.1
   210 (  210)  CE2  251   29TYR   1   -0.801    7.705    5.156      21.5
   211 (  211)  CZ   227   29TYR   1   -2.079    8.031    5.430      12.0
   212 (  212)  OH   473   29TYR   1   -3.097    7.057    5.458      39.0
   213 (  213)  N    351   30THR   1    2.470   10.984    7.995       0.0
   214 (  214)  CA   241   30THR   1    2.986    9.994    8.950       4.5
   215 (  215)  C    211   30THR   1    3.609   10.505   10.230       6.6
   216 (  216)  O    411   30THR   1    3.766    9.715   11.186      12.6
   217 (  217)  CB   244   30THR   1    4.076    9.103    8.225       0.0
   218 (  218)  OG1  472   30THR   1    5.125   10.027    7.824       0.0
   219 (  219)  CG2  294   30THR   1    3.493    8.324    7.035       0.4
   220 (  220)  N    351   31GLY   1    3.984   11.764   10.241       1.0
   221 (  221)  CA   278   31GLY   1    4.769   12.336   11.360      31.6
   222 (  222)  C    211   31GLY   1    6.255   12.243   11.106       1.0
   223 (  223)  O    411   31GLY   1    7.037   12.750   11.954       3.4
   224 (  224)  N    351   32CYS   1    6.710   11.631    9.992       0.0
   225 (  225)  CA   241   32CYS   1    8.140   11.694    9.635       0.0
   226 (  226)  C    211   32CYS   1    8.500   13.141    9.206       0.0
   227 (  227)  O    411   32CYS   1    7.581   13.949    8.944       3.7
   228 (  228)  CB   276   32CYS   1    8.504   10.686    8.530       0.0
   229 (  229)  SG   511   32CYS   1    8.048    8.987    8.881       0.0
   230 (  230)  N    351   33ILE   1    9.793   13.410    9.173       0.0
   231 (  231)  CA   241   33ILE   1   10.280   14.760    8.823       2.1
   232 (  232)  C    211   33ILE   1   11.346   14.658    7.743       0.0
   233 (  233)  O    411   33ILE   1   11.971   13.583    7.552       0.0
   234 (  234)  CB   243   33ILE   1   10.790   15.535   10.085       5.9
   235 (  235)  CG1  271   33ILE   1   12.059   14.803   10.671       0.0
   236 (  236)  CG2  292   33ILE   1    9.684   15.686   11.138      28.3
   237 (  237)  CD1  293   33ILE   1   12.733   15.676   11.781      16.5
   238 (  238)  N    351   34ILE   1   11.490   15.773    7.038       4.4
   239 (  239)  CA   241   34ILE   1   12.552   15.877    6.036       0.0
   240 (  240)  C    211   34ILE   1   13.590   16.917    6.560       0.4
   241 (  241)  O    411   34ILE   1   13.168   18.006    6.945      21.7
   242 (  242)  CB   243   34ILE   1   11.987   16.360    4.681       6.8
   243 (  243)  CG1  271   34ILE   1   10.914   15.338    4.163       0.2
   244 (  244)  CG2  292   34ILE   1   13.131   16.517    3.629      28.5
   245 (  245)  CD1  293   34ILE   1   10.151   16.024    2.938      17.2
   246 (  246)  N    351   35ILE   1   14.856   16.493    6.536       0.0
   247 (  247)  CA   241   35ILE   1   15.930   17.454    6.941       0.1
   248 (  248)  C    211   35ILE   1   16.913   17.550    5.819       1.6
   249 (  249)  O    411   35ILE   1   17.097   16.660    4.970       1.1
   250 (  250)  CB   243   35ILE   1   16.622   16.995    8.285       2.8
   251 (  251)  CG1  271   35ILE   1   17.360   15.651    8.067       0.0
   252 (  252)  CG2  292   35ILE   1   15.592   16.974    9.434      21.8
   253 (  253)  CD1  293   35ILE   1   18.298   15.206    9.219       7.4
   254 (  254)  N    311   36PRO   1   17.664   18.669    5.806       0.0
   255 (  255)  CA   242   36PRO   1   18.635   18.861    4.738      11.4
   256 (  256)  C    211   36PRO   1   19.925   18.042    4.949       2.4
   257 (  257)  O    411   36PRO   1   20.593   17.742    3.945      28.4
   258 (  258)  CB   272   36PRO   1   18.945   20.364    4.783      36.6
   259 (  259)  CG   272   36PRO   1   18.238   20.937    5.908      41.8
   260 (  260)  CD   275   36PRO   1   17.371   19.900    6.596      25.7
   261 (  261)  N    351   37GLY   1   20.172   17.730    6.217       3.6
   262 (  262)  CA   278   37GLY   1   21.452   16.969    6.513      34.8
   263 (  263)  C    211   37GLY   1   21.143   15.478    6.427       3.5
   264 (  264)  O    411   37GLY   1   20.138   15.023    5.878       0.1
   265 (  265)  N    351   38ALA   1   22.055   14.701    7.032       5.4
   266 (  266)  CA   241   38ALA   1   22.019   13.242    7.020       0.0
   267 (  267)  C    211   38ALA   1   21.944   12.628    8.396       0.6
   268 (  268)  O    411   38ALA   1   21.869   11.387    8.435      20.4
   269 (  269)  CB   291   38ALA   1   23.246   12.697    6.275      61.1
   270 (  270)  N    351   39THR   1   21.894   13.435    9.436       1.0
   271 (  271)  CA   241   39THR   1   21.936   12.911   10.809       3.6
   272 (  272)  C    211   39THR   1   20.615   13.191   11.521       0.0
   273 (  273)  O    411   39THR   1   20.357   14.317   11.948      11.9
   274 (  274)  CB   244   39THR   1   23.131   13.601   11.593      16.1
   275 (  275)  OG1  472   39THR   1   24.284   13.401   10.709      27.9
   276 (  276)  CG2  294   39THR   1   23.340   12.935   12.962      60.0
   277 (  277)  N    351   40CYS   1   19.827   12.110   11.642       5.5
   278 (  278)  CA   241   40CYS   1   18.504   12.312   12.298       0.0
   279 (  279)  C    211   40CYS   1   18.684   12.451   13.784       0.3
   280 (  280)  O    411   40CYS   1   19.533   11.718   14.362      16.7
   281 (  281)  CB   276   40CYS   1   17.582   11.117   11.996       9.2
   282 (  282)  SG   511   40CYS   1   17.199   10.929   10.237      11.9
   283 (  283)  N    311   41PRO   1   17.880   13.266   14.426       0.0
   284 (  284)  CA   242   41PRO   1   17.924   13.421   15.877      10.7
   285 (  285)  C    211   41PRO   1   17.392   12.206   16.594       1.0
   286 (  286)  O    411   41PRO   1   16.652   11.368   16.033       0.1
   287 (  287)  CB   272   41PRO   1   17.076   14.658   16.145      28.7
   288 (  288)  CG   272   41PRO   1   16.098   14.689   14.997      12.8
   289 (  289)  CD   275   41PRO   1   16.859   14.150   13.779       5.3
   290 (  290)  N    351   42GLY   1   17.728   12.124   17.884      14.9
   291 (  291)  CA   278   42GLY   1   17.334   10.956   18.691      36.5
   292 (  292)  C    211   42GLY   1   15.875   10.688   18.871       7.5
   293 (  293)  O    411   42GLY   1   15.434    9.550   19.166      16.6
   294 (  294)  N    351   43ASP   1   15.036   11.747   18.715       2.0
   295 (  295)  CA   241   43ASP   1   13.564   11.573   18.836       7.6
   296 (  296)  C    211   43ASP   1   12.936   11.227   17.470       2.4
   297 (  297)  O    411   43ASP   1   11.720   11.040   17.428       7.3
   298 (  298)  CB   271   43ASP   1   12.933   12.737   19.580      33.8
   299 (  299)  CG   213   43ASP   1   13.140   14.094   18.958      14.2
   300 (  300)  OD1  414   43ASP   1   14.109   14.303   18.212       5.2
   301 (  301)  OD2  414   43ASP   1   12.267   14.963   19.265      30.0
   302 (  302)  N    351   44TYR   1   13.725   11.174   16.425       0.0
   303 (  303)  CA   241   44TYR   1   13.257   10.745   15.081       0.0
   304 (  304)  C    211   44TYR   1   14.275    9.687   14.612       0.0
   305 (  305)  O    411   44TYR   1   14.930    9.862   13.568       0.0
   306 (  306)  CB   271   44TYR   1   13.200   11.914   14.071       0.0
   307 (  307)  CG   223   44TYR   1   12.000   12.819   14.399       0.0
   308 (  308)  CD1  251   44TYR   1   12.119   13.853   15.332       0.2
   309 (  309)  CD2  251   44TYR   1   10.775   12.617   13.762       0.0
   310 (  310)  CE1  251   44TYR   1   11.045   14.675   15.610      17.4
   311 (  311)  CE2  251   44TYR   1    9.676   13.433   14.048       0.8
   312 (  312)  CZ   227   44TYR   1    9.802   14.456   14.996       5.3
   313 (  313)  OH   473   44TYR   1    8.740   15.265   15.269      35.2
   314 (  314)  N    351   45ALA   1   14.342    8.640   15.422       0.4
   315 (  315)  CA   241   45ALA   1   15.445    7.667   15.246       4.9
   316 (  316)  C    211   45ALA   1   15.171    6.533   14.280       2.6
   317 (  317)  O    411   45ALA   1   16.093    5.705   14.039      26.4
   318 (  318)  CB   291   45ALA   1   15.680    7.099   16.682      38.3
   319 (  319)  N    351   46ASNt  1   13.966    6.502   13.739       0.0
   320 (  320)  CA   241   46ASNt  1   13.512    5.395   12.878       4.6
   321 (  321)  C    214   46ASNt  1   13.311    5.853   11.455       8.5
   322 (  322)  O    413   46ASNt  1   13.733    6.929   11.026       2.5
   323 (  323)  CB   271   46ASNt  1   12.266    4.769   13.501       1.2
   324 (  324)  CG   212   46ASNt  1   12.538    4.304   14.922       0.9
   325 (  325)  OD1  412   46ASNt  1   11.982    4.849   15.886      12.3
   326 (  326)  ND2  362   46ASNt  1   13.407    3.298   15.015      29.9
   327 (  327)  OXT  413   46ASNt  1   12.703    4.973   10.746       5.2

asc > quit

Normal Termination of ASC.