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PARAMETERS OF THE SIDE-CHAIN-ONLY LATTICE MODEL FORCE FIELD.
Dynamics and thermodynamics of b-hairpin assembly: Insight from various simulation techniques.



[ FILE ]     BURIALS
==> Average percentage of burial :

      BCK   GLY   ALA   SER   CYS   VAL   THR   ILE   PRO   MET   ASP   ASN   LEU   LYS   GLU   GLN   ARG   HIS   PHE   TYR   TRP
BCK   0.0   0.0  33.5  34.7  38.8  32.9  35.3  33.5  33.5  35.7  35.5  37.0  34.8  38.8  36.1  37.9  39.2  37.5  35.8  36.8  38.5
GLY   0.0   0.0  19.3  19.0  20.2  20.4  19.8  21.0  18.6  21.7  20.6  20.4  21.7  21.8  20.9  21.2  21.9  22.3  22.3  23.2  23.2
ALA  52.4  26.6  37.2  49.6  49.6  56.0  50.9  58.8  57.0  60.1  51.9  51.8  57.6  59.1  56.7  55.1  60.0  61.4  60.4  60.9  60.0
SER  49.7  23.9  47.7  32.3  46.6  50.8  47.8  54.1  50.2  51.8  50.0  45.9  53.8  56.1  51.2  48.7  55.0  54.3  55.4  53.5  57.2
CYS  46.4  19.3  46.5  42.8  39.3  44.9  45.4  48.0  43.8  48.7  41.3  45.4  50.3  49.8  51.5  49.0  53.0  54.3  52.6  49.4  52.3
VAL  46.4  18.1  44.9  40.8  41.1  32.2  42.3  46.4  45.0  46.8  42.9  42.1  46.3  47.8  46.7  46.4  50.6  47.9  48.2  48.5  50.4
THR  46.5  18.9  44.7  39.3  43.8  45.4  31.4  47.5  45.5  50.3  43.8  44.9  48.8  47.5  45.6  47.2  49.3  50.2  49.4  50.0  51.6
ILE  44.3  16.2  41.4  38.5  40.5  40.8  40.4  32.1  42.7  44.4  41.1  42.6  43.7  46.5  43.9  45.1  46.7  44.8  46.5  47.9  48.2
PRO  45.1  17.3  43.0  40.3  43.9  44.5  42.4  45.0  31.5  48.3  42.8  42.9  47.0  48.1  45.0  47.3  49.8  49.5  51.1  52.5  53.2
MET  42.9  15.4  40.2  38.1  40.0  39.9  40.9  41.4  42.1  33.4  42.7  43.7  42.6  48.6  44.7  46.9  46.1  44.3  43.1  45.6  44.6
ASP  45.2  19.7  44.8  43.2  44.6  46.7  43.0  48.1  43.3  48.0  31.6  44.7  46.9  49.8  42.3  44.6  53.6  49.6  47.6  47.6  48.6
ASN  44.1  18.1  42.4  40.9  42.8  44.4  42.6  46.7  43.6  45.7  42.1  33.3  46.6  47.1  44.6  46.2  48.4  47.0  47.1  47.9  50.1
LEU  42.9  16.1  41.3  38.7  39.5  41.1  40.7  42.7  41.6  44.7  42.6  42.3  32.2  45.7  44.7  45.1  46.1  46.1  44.9  45.4  48.3
LYS  40.4  13.8  38.2  34.4  36.9  39.1  36.6  40.5  37.2  40.4  38.8  38.6  41.8  30.7  39.7  40.7  41.4  44.9  43.9  44.5  46.6
GLU  43.8  16.1  41.9  39.2  40.8  42.8  40.9  44.1  40.8  47.4  42.0  43.4  45.6  45.9  31.8  43.1  49.6  46.8  46.8  47.0  49.1
GLN  43.1  16.6  42.4  38.7  41.7  43.5  40.7  43.7  41.9  42.9  41.3  41.9  45.3  45.1  43.6  31.9  46.9  43.7  47.3  45.6  46.6
ARG  39.8  13.6  36.7  34.6  35.5  38.8  36.8  40.3  35.8  38.6  37.8  38.5  40.6  41.3  38.6  40.5  30.3  38.6  42.8  42.8  45.8
HIS  42.1  16.2  39.9  39.2  37.1  40.8  41.1  41.9  43.0  43.8  40.0  43.6  42.8  43.3  41.1  42.0  46.8  33.9  46.8  45.0  47.6
PHE  41.2  14.5  38.9  36.5  36.2  39.1  37.7  40.0  39.4  41.6  40.0  39.3  41.0  45.2  42.5  42.8  45.5  43.1  32.7  43.7  41.6
TYR  41.1  14.8  37.9  35.2  36.9  39.0  36.1  39.7  39.7  42.0  39.0  38.0  40.3  42.9  41.4  43.5  43.1  41.1  43.4  32.7  45.3
TRP  40.3  12.9  35.8  35.7  35.8  37.8  35.1  40.7  37.9  39.7  36.4  42.4  40.8  42.3  39.2  43.3  44.2  42.0  39.0  38.7  31.0

==> Average standard deviation of burial :

      BCK   GLY   ALA   SER   CYS   VAL   THR   ILE   PRO   MET   ASP   ASN   LEU   LYS   GLU   GLN   ARG   HIS   PHE   TYR   TRP
BCK   0.0   0.0   0.3   0.3   0.5   0.3   0.3   0.3   0.4   0.6   0.4   0.4   0.2   0.4   0.4   0.5   0.5   0.5   0.3   0.4   0.6
GLY   0.0   0.0   1.0   1.0   1.3   0.8   0.9   1.1   1.1   2.1   1.1   1.1   0.9   1.2   1.4   1.2   1.2   1.7   1.2   1.1   1.6
ALA   0.4   1.4   1.4   1.8   2.6   1.5   1.7   1.8   2.5   3.1   1.9   2.0   1.4   1.9   2.1   2.4   2.9   3.4   2.3   2.3   3.3
SER   0.5   1.3   1.7   1.5   2.4   1.7   1.6   2.2   2.4   3.6   1.8   1.9   1.7   2.1   2.1   2.2   2.7   3.1   2.3   2.1   3.7
CYS   0.6   1.2   2.4   2.2   1.8   2.2   2.5   3.0   3.1   5.1   2.9   2.7   2.3   3.0   3.9   3.5   4.4   4.1   3.0   2.7   4.2
VAL   0.4   0.7   1.2   1.3   2.0   1.0   1.4   1.2   1.9   2.3   1.7   1.8   1.0   1.6   1.8   1.9   2.1   2.6   1.4   1.7   2.3
THR   0.5   0.9   1.5   1.3   2.4   1.5   1.5   1.8   2.1   3.6   1.7   1.8   1.6   1.7   1.7   2.2   2.1   3.0   2.1   2.1   3.6
ILE   0.4   0.8   1.3   1.5   2.5   1.1   1.5   1.2   2.4   2.4   1.8   2.1   1.0   1.8   1.8   2.2   2.1   2.8   1.6   1.7   2.5
PRO   0.5   1.0   1.9   1.9   3.1   1.9   2.0   2.5   2.7   3.9   2.2   2.5   1.9   2.4   2.7   2.9   3.0   3.7   2.6   2.5   3.7
MET   0.7   1.5   2.0   2.7   4.2   2.0   2.9   2.2   3.4   3.5   3.2   3.5   1.7   3.1   3.2   3.9   3.4   3.9   2.3   2.8   4.2
ASP   0.5   1.0   1.6   1.6   3.1   1.9   1.7   2.1   2.3   3.6   1.8   1.8   1.8   1.6   1.9   2.2   2.1   2.7   2.2   2.0   3.6
ASN   0.5   1.0   1.6   1.7   2.6   1.9   1.7   2.3   2.5   3.7   1.7   1.9   1.8   1.9   1.9   2.3   2.6   3.2   2.3   2.1   3.4
LEU   0.3   0.7   1.0   1.2   1.8   0.9   1.3   1.0   1.7   1.8   1.7   1.6   0.8   1.4   1.5   1.6   1.7   2.2   1.2   1.4   2.0
LYS   0.4   0.7   1.2   1.3   2.2   1.3   1.3   1.6   1.9   2.6   1.2   1.6   1.3   1.6   1.1   1.9   2.3   2.9   1.8   1.8   3.1
GLU   0.5   1.1   1.6   1.6   3.1   1.7   1.6   1.8   2.5   3.4   1.9   1.9   1.6   1.3   1.9   2.1   2.0   2.9   2.2   2.2   3.8
GLN   0.5   0.9   1.9   1.8   3.0   1.8   1.9   2.1   2.6   3.6   2.0   2.1   1.6   2.1   2.1   2.5   2.5   3.4   2.7   2.2   3.4
ARG   0.5   0.8   1.7   1.7   2.9   1.7   1.6   1.8   2.2   2.9   1.5   2.1   1.5   2.3   1.6   2.2   2.2   2.7   2.2   1.9   3.2
HIS   0.6   1.3   2.2   2.3   2.8   2.2   2.4   2.6   3.2   3.9   2.2   3.0   2.0   2.8   2.6   3.3   3.3   2.8   2.7   2.5   4.0
PHE   0.4   0.8   1.5   1.5   2.0   1.2   1.6   1.4   2.0   2.2   1.9   1.9   1.1   1.9   2.0   2.4   2.4   2.5   1.5   1.8   2.3
TYR   0.4   0.7   1.4   1.4   2.0   1.4   1.5   1.4   1.9   2.6   1.7   1.6   1.2   1.7   1.9   2.1   1.9   2.3   1.8   1.7   2.7
TRP   0.6   0.9   2.0   2.3   2.9   1.7   2.4   2.1   2.6   3.8   2.7   2.8   1.7   2.8   3.1   3.1   3.0   3.5   2.1   2.3   3.1

==> Number of pairs used :

      BCK   GLY   ALA   SER   CYS   VAL   THR   ILE   PRO   MET   ASP   ASN   LEU   LYS   GLU   GLN   ARG   HIS   PHE   TYR   TRP
BCK     0     0 13653 10580  6069 15614 10580 12279  6965  4102  8971  8084 19410 10402  8361  6536  7204  4703 10633 10175  4828
GLY     0     0   385   339   252   601   446   380   286   110   353   319   612   355   221   320   312   166   368   448   211
ALA 13653   385   759   790   372  1411   866  1069   518   386   775   676  1608   974   701   518   441   329   708   698   331
SER 10580   339   790   473   378   919   888   624   441   203   746   605  1010   719   596   484   426   297   573   638   242
CYS  6069   252   372   378   489   433   324   259   197    91   207   278   490   280   176   192   146   178   315   341   157
VAL 15614   601  1411   919   433  1061   964  1392   547   404   636   558  2255   873   658   571   554   351  1126   789   493
THR 10580   446   866   888   324   964   415   697   450   199   677   611   989   743   694   453   544   288   551   566   209
ILE 12279   380  1069   624   259  1392   697   709   330   350   539   395  1883   675   618   421   494   256   838   751   382
PRO  6965   286   518   441   197   547   450   330   132   156   363   293   623   386   271   263   277   178   382   438   207
MET  4102   110   386   203    91   404   199   350   156    89   179   153   621   239   193   142   179   126   343   268   111
ASP  8971   353   775   746   207   636   677   539   363   179   307   602   660   968   484   427   638   343   459   546   179
ASN  8084   319   676   605   278   558   611   395   293   153   602   308   682   619   549   392   352   216   411   533   222
LEU 19410   612  1608  1010   490  2255   989  1883   623   621   660   682  1527  1062   843   760   735   442  1504  1059   586
LYS 10402   355   974   719   280   873   743   675   386   239   968   619  1062   372  1243   458   336   245   566   642   225
GLU  8361   221   701   596   176   658   694   618   271   193   484   549   843  1243   276   415   609   257   451   462   164
GLN  6536   320   518   484   192   571   453   421   263   142   427   392   760   458   415   160   352   161   315   419   193
ARG  7204   312   441   426   146   554   544   494   277   179   638   352   735   336   609   352   196   203   370   524   211
HIS  4703   166   329   297   178   351   288   256   178   126   343   216   442   245   257   161   203   148   302   322   141
PHE 10633   368   708   573   315  1126   551   838   382   343   459   411  1504   566   451   315   370   302   483   602   332
TYR 10175   448   698   638   341   789   566   751   438   268   546   533  1059   642   462   419   524   322   602   360   289
TRP  4828   211   331   242   157   493   209   382   207   111   179   222   586   225   164   193   211   141   332   289   103

--PART-BOUNDARY=.19707221729.ZM2263.scripps.edu--


[ FILE ]     PROFILE
GLY        0
  0.8   0.2   0.0   0.7   1.8   2.8   3.8   2.9   3.0   3.0   4.7
  1.1  -0.3  -0.3   0.1   0.8   2.1   3.6   3.0   3.0   4.7   2.0
  1.3   0.2  -0.2  -0.1   0.7   2.0   4.3   5.5   4.7   2.0   2.0
  1.8   0.4  -0.1   0.1   1.1   3.0   4.8   4.7   2.0   2.0   2.0
  2.3   1.0   0.4   0.6   1.9   4.3   4.7   2.0   2.0   2.0   2.0
  3.2   1.7   1.1   1.6   3.1   6.6   2.0   2.0   2.0   2.0   2.0
  4.2   3.4   2.4   3.3   6.4   2.0   2.0   2.0   2.0   2.0   2.0
  2.9   5.5   3.9   4.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  3.0   3.0   4.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  3.0   4.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  4.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
ALA        0
  0.1  -0.3  -0.4  -0.1   0.7   1.7   3.4   2.3   2.6   4.0   6.8
  0.8  -0.2  -0.5  -0.3   0.2   1.0   2.8   2.6   4.0   6.8   2.0
  0.7  -0.5  -0.7  -0.6   0.1   1.3   4.2   4.0   6.8   2.0   2.0
  0.1  -0.6  -0.8  -0.4   0.8   3.1   4.0   6.8   2.0   2.0   2.0
  0.4  -0.4  -0.2   0.6   2.1   6.3   6.8   2.0   2.0   2.0   2.0
  1.3   0.7   1.3   2.7   5.8   6.8   2.0   2.0   2.0   2.0   2.0
  3.0   2.6   3.8   5.8   6.8   2.0   2.0   2.0   2.0   2.0   2.0
  2.3   2.6   4.0   6.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.6   4.0   6.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  4.0   6.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  6.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
SER        0
  0.7   0.0  -0.2  -0.3   0.5   1.5   3.4   5.0   2.8   2.7   4.7
  1.8   0.6  -0.2  -0.1   0.3   1.3   2.5   5.1   2.7   4.7   2.0
  2.4   0.6   0.0  -0.1   0.3   1.3   3.1   4.1   4.7   2.0   2.0
  2.1   0.7   0.0   0.1   0.6   2.2   4.3   4.7   2.0   2.0   2.0
  2.4   1.0   0.5   0.7   1.6   2.9   4.7   2.0   2.0   2.0   2.0
  3.3   1.8   1.4   1.7   2.7   6.5   2.0   2.0   2.0   2.0   2.0
  4.0   2.8   2.8   2.7   6.5   2.0   2.0   2.0   2.0   2.0   2.0
  2.7   5.1   5.0   7.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.8   2.7   4.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.7   4.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  4.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
CYS        0
  1.5   1.0   0.5   0.5   0.9   1.0   2.3   3.7   2.3   2.3   2.6
  2.1   0.8   0.0   0.1   0.0   0.2   1.2   3.8   2.3   2.6   6.8
  1.4   0.3  -0.4  -0.8  -0.8  -0.1   0.5   1.8   2.6   6.8   2.0
  1.2   0.0  -0.9  -1.2  -1.0   0.0   1.7   2.6   6.8   2.0   2.0
  1.4  -0.3  -0.9  -0.9  -0.3   1.0   2.6   6.8   2.0   2.0   2.0
  1.9   0.2  -0.2   0.2   1.7   3.0   6.8   2.0   2.0   2.0   2.0
  3.0   1.1   2.0   1.8   3.0   8.3   2.0   2.0   2.0   2.0   2.0
  3.0   2.7   3.7   3.4   6.8   2.0   2.0   2.0   2.0   2.0   2.0
  2.3   2.3   4.1   6.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.3   2.6   6.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.6   6.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
VAL        0
  1.2   0.8   0.3  -0.1  -0.2   0.5   1.5   2.7   2.3   2.3   2.3
  2.1   1.2   0.0  -0.4  -0.1   0.2   0.4   1.7   3.2   2.3   4.8
  2.3   0.7  -0.4  -0.6  -0.7  -0.6  -0.1   1.6   3.0   4.8   6.5
  1.7   0.2  -0.6  -0.9  -1.1  -0.8   0.2   2.3   4.8   6.5   2.0
  1.4   0.2  -0.5  -0.9  -0.9  -0.4   0.9   6.2   6.5   2.0   2.0
  2.2   0.5  -0.4  -0.5  -0.1   0.7   4.9   6.5   2.0   2.0   2.0
  3.8   1.1   0.5   0.3   1.1   5.4   8.0   2.0   2.0   2.0   2.0
  2.2   2.4   1.6   1.9   6.5   6.5   2.0   2.0   2.0   2.0   2.0
  2.3   4.1   3.4   6.9   6.5   2.0   2.0   2.0   2.0   2.0   2.0
  2.3   2.3   4.8   6.5   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.3   4.8   6.5   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
THR        0
  1.1   0.6   0.0  -0.2   0.1   0.7   1.6   3.8   2.9   2.9   2.9
  2.3   1.1   0.2  -0.2   0.2   0.8   2.2   3.6   4.9   2.9   6.3
  2.6   1.2  -0.1  -0.1   0.2   0.9   1.7   3.1   2.9   6.3   8.8
  2.9   1.0   0.3   0.1   0.3   0.9   2.1   3.7   6.3   8.8   2.0
  2.8   1.2   0.6   0.4   0.6   1.4   3.0   7.6   8.8   2.0   2.0
  2.8   1.6   1.3   0.8   1.4   2.3   7.9   8.8   2.0   2.0   2.0
  4.0   2.7   2.0   1.9   2.5   6.3   8.8   2.0   2.0   2.0   2.0
  3.0   3.6   2.9   2.9   7.9   8.8   2.0   2.0   2.0   2.0   2.0
  2.9   4.9   4.5   6.3   8.8   2.0   2.0   2.0   2.0   2.0   2.0
  2.9   2.9   6.3   8.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.9   6.3   8.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
ILE        0
  1.5   1.3   0.5   0.2   0.0   0.4   1.2   2.6   3.6   2.3   2.2
  2.2   1.4   0.5  -0.1  -0.1   0.4   0.8   1.8   3.1   2.2   2.4
  2.2   1.1  -0.1  -0.4  -0.4  -0.4  -0.1   1.0   2.5   2.4   4.2
  2.2   0.6  -0.3  -0.7  -1.0  -1.0  -0.6   0.7   2.2   6.7   6.2
  2.0   0.4  -0.6  -0.8  -1.2  -1.1  -0.4   1.6   5.6   6.2   2.0
  1.8   0.7  -0.2  -1.0  -1.0  -0.5   0.8   4.4   6.2   2.0   2.0
  2.6   1.4   0.0  -0.3  -0.2   0.6   4.2   8.7   2.0   2.0   2.0
  2.6   1.5   0.9   0.4   1.3   4.4   8.7   2.0   2.0   2.0   2.0
  4.1   3.2   1.9   2.1   4.6   7.3   2.0   2.0   2.0   2.0   2.0
  2.3   4.8   3.2   6.0   6.2   2.0   2.0   2.0   2.0   2.0   2.0
  2.2   2.4   4.2   6.2   2.0   2.0   2.0   2.0   2.0   2.0   2.0
PRO        0
  0.6   0.2   0.1   0.7   1.6   2.7   4.2   3.2   2.8   2.8   4.0
  1.3   0.2   0.2   0.7   1.2   2.2   3.4   3.7   2.8   4.0   7.1
  1.3   0.7   0.2   0.5   1.0   2.0   2.4   3.8   4.0   7.1   2.0
  1.8   0.7   0.4   0.5   1.2   1.5   2.7   5.9   7.1   2.0   2.0
  1.9   0.7   0.7   0.9   1.4   2.5   5.5   9.1   2.0   2.0   2.0
  2.1   1.8   1.4   1.5   2.4   4.7   8.7   2.0   2.0   2.0   2.0
  3.0   2.2   2.0   2.5   5.2   7.1   2.0   2.0   2.0   2.0   2.0
  4.4   3.3   3.4   5.5   7.1   2.0   2.0   2.0   2.0   2.0   2.0
  2.8   4.8   4.0   7.1   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  2.8   4.0   7.1   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
  4.0   7.1   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0   2.0
MET        0
  1.0   0.7   0.3   0.0   0.1   0.9   1.4   2.3   2.4   2.3   2.3
  1.7   1.0   0.2  -0.3   0.0   0.2   1.3   2.0   2.3   2.3   2.6
  1.8   1.1  -0.3  -0.5  -0.6  -0.1   0.6   1.2   2.2   2.6   4.1
  1.8   0.1  -0.5  -0.7  -0.7  -0.4   0.0   0.7   2.7   5.8   6.0
  1.3   0.5  -0.3  -0.9  -1.0  -1.0  -0.1   2.1   4.1   6.0   7.1
  1.8   0.7  -0.1  -0.6  -0.8  -0.5   1.4   5.8   6.0   7.1   2.0
  3.2   1.5   0.4  -0.5  -0.1   0.9   3.9   7.6   7.1   2.0   2.0
  4.0   2.0   0.9   0.7   1.3   4.2   6.0   7.1   2.0   2.0   2.0
  2.4   2.5   1.9   2.3   4.7   7.0   7.1   2.0   2.0   2.0   2.0
  2.3   3.3   4.3   5.1   6.0   8.7   2.0   2.0   2.0   2.0   2.0
  2.3   2.6   4.1   6.0   7.1   2.0   2.0   2.0   2.0   2.0   2.0
ASP        0
  0.8   0.2  -0.3  -0.4   0.2   1.0   2.1   3.4   2.9   2.7   2.9
  2.1   0.7  -0.2  -0.2   0.2   0.9   1.8   3.0   4.9   2.9   6.3
  2.6   0.8  -0.1   0.1   0.5   0.9   1.8   2.8   2.9   6.3   8.9
  2.8   1.2   0.4   0.4   0.7   1.1   2.0   3.5   6.3   8.9   8.9
  3.8   1.6   1.4   0.8   1.1   1.8   3.3   7.7   8.9   8.9   2.0
  3.9   2.7   1.7   1.8   1.9   3.0   8.0   8.9   8.9   2.0   2.0
  4.1   3.5   2.6   2.6   3.3   7.7   8.9   8.9   2.0   2.0   2.0
  2.8   5.0   3.9   4.3   6.3   8.9   8.9   2.0   2.0   2.0   2.0
  2.9   2.7   2.9   8.4   8.9   8.9   2.0   2.0   2.0   2.0   2.0
  2.7   2.9   6.3   8.9   8.9   2.0   2.0   2.0   2.0   2.0   2.0
  2.9   6.3   8.9   8.9   2.0   2.0   2.0   2.0   2.0   2.0   2.0
ASN        0
  0.9   0.2  -0.2  -0.3   0.4   1.2   2.5   3.6   5.4   3.1   2.9
  2.2   0.8  -0.2  -0.1   0.3   1.2   1.7   3.1   4.9   2.9   5.7
  2.6   0.8   0.2   0.0   0.4   0.9   1.7   2.6   5.4   5.7   8.6
  2.4   1.3   0.4   0.2   0.4   1.1   2.0   3.6   5.7   8.6   8.6
  2.9   1.8   0.9   0.6   0.9   1.4   2.7   8.2   8.6   8.6   2.0
  3.6   2.3   1.4   1.2   1.8   2.5   6.4  11.1   8.6   2.0   2.0
  4.8   2.8   2.2   2.7   2.8   6.8   8.6  11.1   2.0   2.0   2.0
  4.3   4.7   3.9   3.8   7.1   8.6   8.6   2.0   2.0   2.0   2.0
  2.9   3.1   4.7   7.5   8.6   8.6   2.0   2.0   2.0   2.0   2.0
  3.1   2.9   8.2   8.6   8.6   2.0   2.0   2.0   2.0   2.0   2.0
  2.9   8.2   8.6   8.6   2.0   2.0   2.0   2.0   2.0   2.0   2.0
LEU        0
  1.5   1.1   0.6   0.1   0.4   0.8   2.1   2.9   3.9   2.3   2.3
  2.2   1.3   0.1  -0.1   0.1   0.7   1.1   2.1   3.6   2.3   2.5
  2.7   0.8  -0.2  -0.5  -0.2  -0.2   0.1   1.5   2.7   4.3   4.3
  1.8   0.6  -0.4  -0.7  -0.8  -0.7  -0.3   1.0   2.9   4.3   7.7
  1.6   0.3  -0.5  -1.0  -1.1  -1.0  -0.1   1.9   6.5   7.7   2.0
  1.9   0.8  -0.3  -0.9  -1.0  -0.5   1.0   5.1   7.7   2.0   2.0
  2.5   1.2   0.1  -0.6  -0.3   0.9   4.4   7.7   2.0   2.0   2.0
  3.9   1.6   0.9   0.6   1.0   4.3   7.7   2.0   2.0   2.0   2.0
  4.6   2.7   1.5   1.9   5.0   7.7   2.0   2.0   2.0   2.0   2.0
  2.3   4.5   2.5   6.1   7.7   2.0   2.0   2.0   2.0   2.0   2.0
  2.3   2.5   4.3   7.7   2.0   2.0   2.0   2.0   2.0   2.0   2.0
LYS        0
  0.6   0.1  -0.3  -0.4   0.1   0.8   2.1   4.8   2.8   3.0   2.9
  1.8   0.6  -0.3  -0.3   0.2   1.1   2.2   3.1   5.0   2.9   5.6
  2.3   0.6   0.0  -0.1   0.5   1.3   2.3   3.9   2.9   5.6   6.9
  2.4   1.2   0.6   0.6   1.2   1.9   2.7   3.8   5.6   6.9   8.8
  3.3   2.0   1.4   1.3   1.8   2.3   3.2   7.2   6.9   8.8   2.0
  4.0   2.7   2.0   1.8   2.1   3.0   5.9   8.9   8.8   2.0   2.0
  3.0   3.6   3.5   3.1   3.2   6.4   8.5   8.8   2.0   2.0   2.0
  2.8   2.8   4.3   4.2   5.6   6.9   8.8   2.0   2.0   2.0   2.0
  2.8   3.0   4.9   7.6   6.9   8.8   2.0   2.0   2.0   2.0   2.0
  3.0   2.9   5.6   6.9   8.8   2.0   2.0   2.0   2.0   2.0   2.0
  2.9   5.6   6.9   8.8   2.0   2.0   2.0   2.0   2.0   2.0   2.0
GLU        0
  1.1   0.4   0.0   0.0   0.2   1.3   2.1   3.9   5.2   3.3   3.4
  2.3   1.0   0.3   0.1   0.5   1.2   2.7   3.2   4.6   3.4   5.7
  3.3   1.4   0.4   0.4   0.7   1.4   2.3   3.3   3.4   5.7   6.8
  3.3   1.5   0.8   0.7   1.0   1.7   2.4   3.8   6.8   6.8   9.2
  3.6   2.1   1.4   1.2   1.5   1.9   3.5   7.4   6.8   9.2   2.0
  4.1   3.1   1.9   1.6   2.3   2.7   6.1   7.7   9.2   2.0   2.0
  4.4   3.7   2.7   2.8   3.1   6.8   8.8   9.2   2.0   2.0   2.0
  3.3   4.8   3.6   3.7   7.4   6.8   9.2   2.0   2.0   2.0   2.0
  3.2   5.3   5.0   7.1   8.8   9.2   2.0   2.0   2.0   2.0   2.0
  3.3   3.4   5.7   6.8   9.2   2.0   2.0   2.0   2.0   2.0   2.0
  3.4   5.7   6.8   9.2   2.0   2.0   2.0   2.0   2.0   2.0   2.0
GLN        0
  1.1   0.4  -0.1  -0.2   0.2   1.2   2.0   4.2   5.3   2.9   2.9
  2.2   0.9   0.0  -0.2   0.2   1.0   2.0   3.2   4.5   2.9   5.1
  2.9   0.9   0.3   0.0   0.3   1.2   1.7   2.7   3.8   5.1   6.8
  2.8   1.2   0.6   0.2   0.5   1.1   1.9   3.2   7.3   6.8   7.3
  3.2   1.9   0.9   0.8   0.8   1.2   2.0   5.3   9.0   7.3   2.0
  4.2   2.6   1.6   1.1   1.2   2.3   6.2   9.0   7.3   2.0   2.0
  4.6   3.4   3.0   1.8   1.9   5.1   8.3   9.5   2.0   2.0   2.0
  3.1   4.6   3.8   3.1   5.2   6.8   7.3   2.0   2.0   2.0   2.0
  3.0   4.5   5.2   5.1   9.0   8.8   2.0   2.0   2.0   2.0   2.0
  2.9   2.9   5.1   6.8   7.3   2.0   2.0   2.0   2.0   2.0   2.0
  2.9   5.1   6.8   7.3   2.0   2.0   2.0   2.0   2.0   2.0   2.0
ARG        0
  1.0   0.5   0.0  -0.3  -0.1   0.4   0.9   3.0   3.6   5.1   5.1
  2.4   1.0  -0.1  -0.5  -0.3   0.1   1.0   1.7   3.1   5.1   3.2
  2.6   1.0  -0.2  -0.5  -0.5   0.1   0.7   1.6   2.8   4.8   4.0
  2.4   1.0   0.1  -0.4  -0.2   0.1   1.0   1.7   2.7   4.9   6.6
  3.3   1.5   0.4   0.0   0.2   0.4   1.4   2.2   4.3   6.6   6.8
  5.2   1.7   0.9   0.4   0.8   0.8   1.8   3.4   6.6   6.8   7.1
  5.0   3.1   1.5   1.3   1.3   1.9   4.0   5.3   6.8   7.1   2.0
  2.8   3.8   2.6   2.4   2.6   3.4   5.3   8.4   9.4   2.0   2.0
  2.7   5.1   3.7   3.5   4.3   5.9   6.8   7.1   2.0   2.0   2.0
  2.8   2.9   4.4   5.6   7.2   8.4   9.4   2.0   2.0   2.0   2.0
  2.9   3.2   4.0   5.0   6.8   9.4   2.0   2.0   2.0   2.0   2.0
HIS        0
  0.8   0.4   0.0  -0.3  -0.1   0.4   1.1   2.9   4.1   4.2   2.5
  2.0   0.7  -0.1  -0.4  -0.1   0.0   0.8   1.7   2.3   3.0   3.7
  2.2   0.6  -0.4  -0.5  -0.4   0.3   0.3   1.9   3.0   3.7   5.2
  2.1   0.7  -0.4  -0.4  -0.1  -0.1   0.4   1.8   4.7   5.2   5.7
  2.4   0.6   0.0  -0.3   0.1   0.5   0.9   3.1   6.8   7.3   6.8
  3.6   1.3   0.7   0.2   0.2   0.9   3.1   6.8   5.7   6.8   2.0
  4.2   1.5   1.1   0.5   0.7   3.0   5.2   7.3   6.8   2.0   2.0
  2.6   3.4   3.1   1.5   3.8   6.1   6.2   6.8   2.0   2.0   2.0
  2.5   3.5   3.0   4.0   6.8   5.7   7.7   2.0   2.0   2.0   2.0
  2.6   2.5   3.7   5.2   7.3   6.8   2.0   2.0   2.0   2.0   2.0
  2.5   3.7   5.2   5.7   6.8   2.0   2.0   2.0   2.0   2.0   2.0
PHE        0
  1.6   1.0   0.5   0.3   0.3   0.9   1.2   2.6   2.9   3.5   2.4
  2.1   1.2   0.6   0.1   0.2   0.3   1.3   1.2   2.6   3.7   2.5
  2.6   1.0  -0.1  -0.3  -0.2   0.1   0.2   0.4   1.6   3.4   4.5
  1.8   0.8  -0.2  -0.6  -0.5  -0.8  -0.7   0.1   2.0   3.4   5.8
  1.4   0.5  -0.3  -0.8  -1.1  -1.0  -0.6   0.6   2.1   5.8   5.6
  2.3   0.8  -0.2  -1.1  -1.1  -1.0  -0.1   0.8   3.6   5.6   9.6
  3.3   1.1  -0.1  -0.7  -0.7  -0.5   0.2   4.0   5.6   7.5   2.0
  3.3   1.8   0.2  -0.1   0.3   0.8   3.2   6.5   7.5   2.0   2.0
  3.6   2.0   1.5   1.0   1.8   3.7   6.9   7.5   2.0   2.0   2.0
  4.2   2.2   2.1   1.7   3.8   7.6   7.5   2.0   2.0   2.0   2.0
  2.4   4.5   3.8   5.8   7.6   7.5   2.0   2.0   2.0   2.0   2.0
TYR        0
  1.4   1.1   0.6   0.3   0.2   0.5   0.6   1.7   2.6   2.4   2.4
  2.5   1.5   0.2  -0.2  -0.2   0.0   0.5   0.8   2.5   4.4   3.7
  2.4   1.2  -0.1  -0.5  -0.6  -0.4  -0.3   0.6   1.5   2.8   2.6
  2.5   1.0   0.1  -0.7  -0.8  -0.7  -0.4   0.4   1.4   3.1   4.3
  2.7   0.7  -0.4  -0.7  -0.8  -0.9  -0.4   0.3   2.0   4.6   4.9
  2.7   0.9  -0.1  -0.7  -0.7  -0.7   0.0   0.8   3.6   4.9   6.9
  3.2   1.5   0.3  -0.3  -0.2  -0.2   0.4   3.5   5.2   8.8   7.6
  4.3   2.0   0.5   0.3   0.6   1.1   3.4   5.4   6.9   9.5   2.0
  2.3   3.2   1.5   1.3   1.7   3.6   5.4   8.8   7.6   2.0   2.0
  2.4   4.4   2.8   3.1   4.6   6.1   6.9   7.6   2.0   2.0   2.0
  2.4   4.4   2.6   3.8   4.9   6.9   7.6   2.0   2.0   2.0   2.0
TRP        0
  2.1   1.2   0.9   0.6   0.1   0.4   1.1   1.0   2.3   3.2   2.3
  2.2   2.4   1.0   0.1   0.2   0.2   0.2   0.7   2.5   3.3   3.2
  3.1   1.6   0.1  -0.4  -0.5  -0.6  -0.2   0.5   1.7   2.1   2.2
  3.8   2.2   0.1  -0.4  -0.6  -0.5  -0.6   0.1   0.7   1.8   3.3
  1.5   1.4  -0.2  -0.9  -1.0  -0.9  -0.8  -0.6   0.3   2.2   3.9
  3.5   1.0  -0.2  -0.3  -1.0  -1.1  -0.9  -0.2   1.2   3.3   5.7
  1.8   0.9   0.2  -0.5  -0.8  -0.8  -0.4   0.0   1.7   5.7   6.5
  2.5   1.7   0.8   0.1  -0.5  -0.6   0.4   2.0   5.0   6.5   2.0
  2.3   3.2   1.7   1.2   0.4   0.5   1.6   4.7   7.5   2.0   2.0
  2.2   2.6   1.8   1.8   1.1   3.3   4.7   6.5   2.0   2.0   2.0
  2.3   3.2   2.5   2.2   3.9   5.7   6.5   2.0   2.0   2.0   2.0
[ FILE ]     QUASI
PARALLEL CONTACTS
PAR   GLY  ALA  SER  CYS  VAL  THR  ILE  PRO  MET  ASP  ASN  LEU  LYS  GLU  GLN  ARG  HIS  PHE  TYR  TRP
GLY   0.4  0.4  0.2 -0.3  0.1  0.0  0.0  0.0  0.1  0.1 -0.1 -0.1  0.1 -0.1  0.0 -0.3 -0.4 -0.2 -0.3 -0.3
ALA   0.4  0.4  0.1  0.0 -0.2  0.1 -0.4  0.3 -0.1  0.1  0.2 -0.3  0.2  0.5  0.1  0.0  0.0 -0.2 -0.3 -0.1
SER   0.2  0.1 -0.2 -0.4 -0.2 -0.2  0.0  0.0 -0.2 -0.4 -0.1  0.0  0.0 -0.4 -0.3 -0.1 -0.2 -0.2 -0.4 -0.3
CYS  -0.3  0.0 -0.4 -0.8 -0.5 -0.2 -0.8 -0.2 -0.4 -0.2 -0.3 -0.5  0.0 -0.1 -0.2 -0.3 -0.5 -0.9 -0.5 -0.5
VAL   0.1 -0.2 -0.2 -0.5 -0.9 -0.5 -0.9 -0.1 -0.5  0.0  0.1 -1.2 -0.1  0.1 -0.3 -0.4 -0.4 -0.7 -0.9 -0.7
THR   0.0  0.1 -0.2 -0.2 -0.5 -0.5 -0.6 -0.1 -0.1 -0.8 -0.4 -0.3 -0.2 -0.6 -0.6 -0.6 -0.4 -0.4 -0.6 -0.5
ILE   0.0 -0.4  0.0 -0.8 -0.9 -0.6 -1.0 -0.3 -0.5  0.0  0.0 -1.1 -0.2 -0.1 -0.1 -0.4 -0.2 -1.0 -0.9 -0.9
PRO   0.0  0.3  0.0 -0.2 -0.1 -0.1 -0.3  0.2 -0.2  0.2 -0.2  0.0 -0.1  0.0 -0.2 -0.4 -0.2 -0.2 -0.5 -0.4
MET   0.1 -0.1 -0.2 -0.4 -0.5 -0.1 -0.5 -0.2 -0.5  0.1  0.0 -0.8 -0.1 -0.1 -0.1 -0.5 -0.2 -0.8 -0.3 -0.3
ASP   0.1  0.1 -0.4 -0.2  0.0 -0.8  0.0  0.2  0.1 -0.2 -0.6  0.1 -0.7  0.0 -0.4 -0.9 -0.3  0.0 -0.5 -0.1
ASN  -0.1  0.2 -0.1 -0.3  0.1 -0.4  0.0 -0.2  0.0 -0.6 -0.5 -0.1 -0.5 -0.4 -0.6 -0.6 -0.2 -0.1 -0.4 -0.1
LEU  -0.1 -0.3  0.0 -0.5 -1.2 -0.3 -1.1  0.0 -0.8  0.1 -0.1 -1.1  0.0 -0.1 -0.3 -0.3 -0.4 -1.2 -1.0 -0.9
LYS   0.1  0.2  0.0  0.0 -0.1 -0.2 -0.2 -0.1 -0.1 -0.7 -0.5  0.0  0.1 -0.8 -0.6 -0.2 -0.2  0.2 -0.4 -0.2
GLU  -0.1  0.5 -0.4 -0.1  0.1 -0.6 -0.1  0.0 -0.1  0.0 -0.4 -0.1 -0.8 -0.1 -0.2 -1.2 -0.5 -0.2 -0.5 -0.3
GLN   0.0  0.1 -0.3 -0.2 -0.3 -0.6 -0.1 -0.2 -0.1 -0.4 -0.6 -0.3 -0.6 -0.2 -0.2 -0.7 -0.3 -0.6 -0.6 -0.3
ARG  -0.3  0.0 -0.1 -0.3 -0.4 -0.6 -0.4 -0.4 -0.5 -0.9 -0.6 -0.3 -0.2 -1.2 -0.7 -0.3 -0.4 -0.4 -0.6 -0.3
HIS  -0.4  0.0 -0.2 -0.5 -0.4 -0.4 -0.2 -0.2 -0.2 -0.3 -0.2 -0.4 -0.2 -0.5 -0.3 -0.4 -0.4 -0.2 -0.6 -0.3
PHE  -0.2 -0.2 -0.2 -0.9 -0.7 -0.4 -1.0 -0.2 -0.8  0.0 -0.1 -1.2  0.2 -0.2 -0.6 -0.4 -0.2 -0.8 -1.0 -0.6
TYR  -0.3 -0.3 -0.4 -0.5 -0.9 -0.6 -0.9 -0.5 -0.3 -0.5 -0.4 -1.0 -0.4 -0.5 -0.6 -0.6 -0.6 -1.0 -0.6 -0.5
TRP  -0.3 -0.1 -0.3 -0.5 -0.7 -0.5 -0.9 -0.4 -0.3 -0.1 -0.1 -0.9 -0.2 -0.3 -0.3 -0.3 -0.3 -0.6 -0.5 -0.3

ANT   GLY  ALA  SER  CYS  VAL  THR  ILE  PRO  MET  ASP  ASN  LEU  LYS  GLU  GLN  ARG  HIS  PHE  TYR  TRP
GLY   0.3  0.4  0.3 -0.3  0.1  0.1  0.0  0.2  0.0  0.4  0.2 -0.2  0.4  0.3 -0.2  0.1  0.1 -0.2 -0.2 -0.4
ALA   0.4  0.2  0.4 -0.3 -0.2  0.1 -0.5  0.2 -0.2  0.5  0.1 -0.3  0.5  0.3  0.1  0.2  0.1 -0.3 -0.5 -0.1
SER   0.3  0.4  0.1  0.0  0.4  0.2  0.2  0.3  0.0  0.3  0.0  0.1  0.2  0.2  0.3  0.2 -0.1 -0.2 -0.1 -0.2
CYS  -0.3 -0.3  0.0 -1.3 -0.3 -0.4 -0.5 -0.2 -0.4 -0.3 -0.1 -0.5 -0.2 -0.1 -0.1 -0.2 -0.3 -0.6 -0.4 -0.5
VAL   0.1 -0.2  0.4 -0.3 -0.6  0.0 -0.9  0.0 -0.4  0.3  0.3 -1.2  0.4  0.2  0.0  0.0 -0.1 -0.8 -0.6 -0.5
THR   0.1  0.1  0.2 -0.4  0.0  0.2 -0.2  0.1 -0.3  0.3  0.2 -0.2  0.4  0.2  0.1  0.2 -0.1 -0.1 -0.3 -0.2
ILE   0.0 -0.5  0.2 -0.5 -0.9 -0.2 -1.0 -0.2 -0.8  0.3  0.1 -1.3  0.3  0.1 -0.3  0.0  0.0 -1.2 -0.8 -0.6
PRO   0.2  0.2  0.3 -0.2  0.0  0.1 -0.2  0.0  0.3  0.0 -0.2 -0.2  0.3  0.2 -0.2  0.2 -0.1  0.0 -0.5 -0.4
MET   0.0 -0.2  0.0 -0.4 -0.4 -0.3 -0.8  0.3 -0.4  0.1  0.1 -0.6  0.1  0.0  0.0 -0.1 -0.2 -0.6 -1.0 -0.4
ASP   0.4  0.5  0.3 -0.3  0.3  0.3  0.3  0.0  0.1  0.2  0.2  0.4  0.0  0.3  0.1 -0.2 -0.1  0.0 -0.2 -0.1
ASN   0.2  0.1  0.0 -0.1  0.3  0.2  0.1 -0.2  0.1  0.2 -0.1  0.2  0.0  0.1  0.0  0.1 -0.1 -0.1  0.0 -0.4
LEU  -0.2 -0.3  0.1 -0.5 -1.2 -0.2 -1.3 -0.2 -0.6  0.4  0.2 -1.3  0.2  0.2 -0.1 -0.2 -0.1 -1.3 -1.0 -0.6
LYS   0.4  0.5  0.2 -0.2  0.4  0.4  0.3  0.3  0.1  0.0  0.0  0.2  0.2  0.2  0.3  0.3  0.1 -0.1  0.1  0.2
GLU   0.3  0.3  0.2 -0.1  0.2  0.2  0.1  0.2  0.0  0.3  0.1  0.2  0.2 -0.1  0.2 -0.4 -0.1 -0.1 -0.2 -0.2
GLN  -0.2  0.1  0.3 -0.1  0.0  0.1 -0.3 -0.2  0.0  0.1  0.0 -0.1  0.3  0.2  0.0  0.1  0.1 -0.1 -0.1 -0.2
ARG   0.1  0.2  0.2 -0.2  0.0  0.2  0.0  0.2 -0.1 -0.2  0.1 -0.2  0.3 -0.4  0.1  0.1  0.1 -0.3 -0.3 -0.1
HIS   0.1  0.1 -0.1 -0.3 -0.1 -0.1  0.0 -0.1 -0.2 -0.1 -0.1 -0.1  0.1 -0.1  0.1  0.1 -0.2 -0.6 -0.5 -0.3
PHE  -0.2 -0.3 -0.2 -0.6 -0.8 -0.1 -1.2  0.0 -0.6  0.0 -0.1 -1.3 -0.1 -0.1 -0.1 -0.3 -0.6 -0.8 -0.8 -0.8
TYR  -0.2 -0.5 -0.1 -0.4 -0.6 -0.3 -0.8 -0.5 -1.0 -0.2  0.0 -1.0  0.1 -0.2 -0.1 -0.3 -0.5 -0.8 -0.6 -0.7
TRP  -0.4 -0.1 -0.2 -0.5 -0.5 -0.2 -0.6 -0.4 -0.4 -0.1 -0.4 -0.6  0.2 -0.2 -0.2 -0.1 -0.3 -0.8 -0.7 -0.4

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