X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=PARAM%2Ftorsion_631Gdp_old_ext.parm;h=c891644b1d2cb0db21f0471fb6f91c0528176805;hb=07424fd779914e2e0d02bba26f6af281abaf0db3;hp=09d5df75577268603796add2cf37b438a050d21a;hpb=59f6a39e24764975c960c93afbc2b1cb930c5a35;p=unres.git diff --git a/PARAM/torsion_631Gdp_old_ext.parm b/PARAM/torsion_631Gdp_old_ext.parm index 09d5df7..c891644 100644 --- a/PARAM/torsion_631Gdp_old_ext.parm +++ b/PARAM/torsion_631Gdp_old_ext.parm @@ -1,7 +1,19 @@ 3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces *** 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 0 - 0 0 ** Gly-D-Pro-reg - 0 0 ** Gly-D-Ala-reg +6 0 ** Gly-D-Pro-reg + 1 -1.02141E+00 -1.21787E+00 + 2 2.66194E-03 1.01052E-02 + 3 1.41880E-02 -1.29145E-02 + 4 -5.54912E-02 -1.54449E-02 + 5 2.72669E-02 4.68748E-02 + 6 7.92569E-03 -3.12502E-02 +6 0 ** Gly-D-Ala-reg + 1 9.97046E-02 2.66476E-01 + 2 -1.69687E-02 -4.91316E-02 + 3 2.50219E-01 -6.24989E-02 + 4 -1.52445E-01 -1.24202E-01 + 5 -9.21242E-03 -9.52846E-04 + 6 6.34622E-03 -4.58307E-03 6 0 ************ G-G 1 4.03053E-03 0.0 2 -4.90330E-03 0.0 @@ -27,8 +39,20 @@ 8 1.46743E-02 -3.26658E-03 9 -1.33460E-02 3.01470E-02 0 -1.11258E-02 -3.15723E-02 - 0 0 ****** Ala-D-Pro - 0 0 ****** Ala-D-Ala +6 0 ** L-Ala-D-Pro-reg + 1 -3.67336E+00 1.98471E+00 + 2 -6.26727E-01 -8.14864E-02 + 3 2.43704E-02 -1.02431E+00 + 4 3.16312E-01 1.87132E-01 + 5 2.66420E-01 1.43927E-01 + 6 -2.65977E-01 5.94169E-02 +6 0 ** L-Ala-D-Ala-reg + 1 -7.75462E-01 4.16758E-01 + 2 2.23510E-02 6.78839E-02 + 3 2.54868E-01 -8.31567E-02 + 4 -7.10523E-02 -1.74577E-01 + 5 3.33282E-02 3.98392E-02 + 6 1.56054E-04 -1.41661E-02 6 0 ************ A-G 1 5.14830E-03 9.48478E-02 2 -8.85552E-02 1.20661E-01 @@ -54,8 +78,20 @@ 8 -2.77282E-02 2.84981E-02 9 2.15879E-02 1.85528E-02 0 -8.56980E-03 3.92482E-02 - 0 0 ** Pro-D-Por - 0 0 ** Pro-D-Ala +6 0 ** L-Pro-D-Pro-reg + 1 -3.40143E+00 -3.68917E+00 + 2 -1.79356E+00 1.27378E+00 + 3 1.52538E+00 1.51128E-01 + 4 -1.16399E-01 -9.80625E-01 + 5 -5.43709E-01 4.32254E-01 + 6 3.39955E-01 1.28204E-01 +6 0 ** L-Pro-D-Ala-reg + 1 -7.91570E-01 1.00745E+00 + 2 2.89816E-03 -1.42421E-01 + 3 2.00092E-01 -1.46860E-01 + 4 4.75906E-02 1.23842E-01 + 5 -2.88990E-02 -2.23460E-02 + 6 8.92327E-03 -2.80002E-02 10 0 ************ P-G 1 2.12359E-02 4.05506E-02 2 -1.19424E-01 2.91087E-01