Added Villin headpiece protein to resources directory for usage in pH unit tests that will be implemented.

Author: acthiel212

modules/algorithms/src/test/resources/hp36_1vii_solv.key

@@ -0,0 +1,55 @@
+forcefield amoeba-bio-2018-cphmd
+
+esv.friction 0.5
+pH.Windows 1.00 1.50 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 6.00 6.50
+esv.special.residues 44 45 46 72
+esv.special.residues.pka 3.1 4.0 3.5 4.4
+guess.titration.state true
+
+ASH.titration.bias.magnitude 4.0
+ASH.tautomer.bias.magnitude  2.0
+ASH.cubic       12.730
+ASH.quadratic   -107.430
+ASH.linear      166.369
+ASH1toASH2.quadratic -35.305
+ASH1toASH2.linear 35.305
+
+HIS.titration.bias.magnitude 6.0
+HIS.tautomer.bias.magnitude  4.0
+HID.cubic       0.0
+HID.quadratic   -64.317
+HID.linear      30.35
+HIE.cubic       0.0
+HIE.quadratic   -62.931
+HIE.linear      32.00
+HIDtoHIE.cubic  0.0
+HIDtoHIE.quadratic      -36.83
+HIDtoHIE.linear 34.325
+
+GLH.titration.bias.magnitude 4.0
+GLH.tautomer.bias.magnitude  2.0
+GLH.cubic       28.024
+GLH.quadratic   -131.270
+GLH.linear      189.980
+GLH1toGLH2.quadratic -29.395
+GLH1toGLH2.linear 29.395
+
+LYS.titration.bias.magnitude 4.0
+LYS.cubic       6.752
+LYS.quadratic   -78.804
+LYS.linear      26.894
+
+CYS.titration.bias.magnitude 4.0
+CYS.cubic       44.247
+CYS.quadratic   -183.990
+CYS.linear      226.710
+
+vdw-lambda-alpha 0.0
+vdw-lambda-exponent 1.0
+
+permanent-lambda-exponent 1.0
+permanent-lambda-start    0.0
+permanent-lambda-alpha    0.0
+polarization-lambda-exponent 1.0
+polarization-lambda-start    0.0
+