Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / ENERGY / 4P5_iter33_3_i3.inp

diff --git a/examples/unres/ENERGY/4P5_iter33_3_i3.inp b/examples/unres/ENERGY/4P5_iter33_3_i3.inp
new file mode 100644 (file)
index 0000000..2cb3448
--- /dev/null
+++ b/examples/unres/ENERGY/4P5_iter33_3_i3.inp
@@ -0,0 +1,47 @@
+1IGD 4P ff -747.433
+SEED=-540861 MINIMIZE PDBOUT RESCALE_MODE=0 
+MAXMIN=2000 MAXFUN=5000
+WSC=1.00000 WSCP=2.73684 WELEC=0.06833 WANG=4.15526 WSCLOC=0.16761 WBOND=1.000 &
+WTOR=2.99546 WTORD=2.89720 WCORRH=1.98989 WCORR5=0.00000 WCORR6=0.00000        &
+WEL_LOC=1.60072 WTURN3=2.36351 WTURN4=1.34051 WTURN6=0.00000 WSCCOR=0.00000    &
+CUTOFF=7.00000 WCORR4=0.00000
+63
+ D   MET THR PRO ALA VAL THR THR TYR LYS LEU VAL ILE ASN GLY LYS THR LEU LYS GLY
+ GLU THR THR THR LYS ALA VAL ASP ALA GLU THR ALA GLU LYS ALA PHE LYS GLN TYR ALA
+ ASN ASP ASN GLY VAL ASP GLY VAL TRP THR TYR ASP ASP ALA THR LYS THR PHE THR VAL
+ THR GLU D
+ 0
+ 0
+   91.5703  124.5083  116.9190  129.5384  128.2704  129.8611  127.2397  126.5904
+   93.4294  115.4659  123.9121  124.6847  102.0873   93.5230   93.4972  125.7585
+  124.1234  130.6550  126.5268  117.6224  136.2362  112.0551  132.9866  119.0486
+   90.8842   91.0322   89.7389   90.1336   90.0442   91.5075   90.4751   89.9641
+   90.0660   90.3168   91.2110   90.6272   90.7577   91.4087   91.2728   94.3276
+   91.1334   90.2090   92.8740  126.7485   92.0662  118.1724  123.0190  127.2735
+  126.7612  130.5725  120.7995   94.6755   90.4483   90.6329  101.5166  127.4862
+  133.5366  123.0253  114.5677  127.8329  118.4504
+   61.1703  -82.9019 -131.2843 -117.2298 -160.5560 -135.7830 -161.3418 -165.4317
+   24.7366 -149.7421 -118.4192 -164.2855  -66.1007  -15.8369   86.9259 -121.8413
+ -168.3628  -86.3111  -11.8730 -160.9920 -163.1577 -165.8238 -131.4490 -102.6146
+   47.8235   42.1356   51.2607   47.1265   40.6972   42.6205   43.7141   44.2971
+   42.2413   44.2110   43.5401   56.5557   48.6668   96.1561   49.1726  112.0215
+  -30.2710  -55.7756   11.9704 -126.9084  -47.4323  -37.1508 -177.9913 -176.0982
+ -168.0201 -165.6920 -171.7874  101.7598  -13.7779  -75.1023 -176.7429 -164.3459
+ -172.2628 -176.0321 -159.2676 -109.7548
+  135.9985  133.1040  104.7172  143.1267  144.6156  164.1672  162.3127  149.0808
+  144.9435  165.7388  172.4258  167.0592  164.0653    0.0000  106.1672  146.1516
+  164.4180  154.7667  161.0576  115.8679  165.5989  132.8222  139.8590  173.0808
+  129.6681  144.7167  141.0205  123.9116  131.4521  139.4885  129.0524  162.6889
+  132.8288  127.5570  139.9476  136.3249  133.2449  118.2765  126.2537  134.4108
+  157.7871  156.1090  156.2608  168.9588  133.0916  163.2973   92.0993  147.3206
+  176.4362  149.1161  146.1919  145.7143  129.6965  138.7362  152.4433  161.9844
+  167.4327  159.0659  165.0473  136.5596  140.6727
+  -74.8031  -91.4245  -73.2956 -103.3033  -73.9666  -16.4346 -157.2028   19.2028
+  -76.9206 -116.4226  -66.8914 -137.3891  -28.2119    0.0000   59.8329  -86.8364
+  175.4460  -92.3713  -12.3104   19.3571  -26.6346  -68.1713 -144.2946  -97.6334
+  -77.8652  -80.9333 -137.6327  -74.8114  -51.1641 -107.3235  -75.9615  -47.5662
+  -49.9215  -75.3056 -112.9279  123.3026  -89.8758  -87.1723  -74.2293 -152.7987
+    2.0445  -43.8470  -44.2857  -31.6908   -4.3337 -150.3078  -89.6808 -111.3086
+  -50.4426 -177.4939   34.3726 -114.9582  -75.2595  -72.6194 -135.3300    2.1645
+ -177.5129    0.2415   54.4952 -152.1517 -152.1868
+