upadte files

nilshof01 · May 10, 2023 · 09f6e79 · 09f6e79
1 parent 9b7df58
commit 09f6e79
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diff --git a/mutatex/RBD_BX116_.pdb b/mutatex/RBD_BX116_.pdb
diff --git a/mutatex/RBD_BX116__Repair.pdb b/mutatex/RBD_BX116__Repair.pdb
diff --git a/mutatex/mutate_runfile_template.txt b/mutatex/mutate_runfile_template.txt
@@ -0,0 +1,6 @@
+command=BuildModel
+pdb=$PDBS$
+mutant-file=individual_list.txt
+water=-CRYSTAL
+numberOfRuns=$NRUNS$
+complexWithDNA=true
diff --git a/mutatex/mutation_list.txt b/mutatex/mutation_list.txt
@@ -0,0 +1,20 @@
+G
+A
+V
+L
+I
+M
+F
+W
+P
+S
+T
+C
+Y
+N
+Q
+D
+E
+K
+R
+H
diff --git a/mutatex/poslist.txt b/mutatex/poslist.txt
@@ -0,0 +1 @@
+AX166
diff --git a/mutatex/repair_runfile_template.txt b/mutatex/repair_runfile_template.txt
@@ -0,0 +1,6 @@
+command=RepairPDB
+pdb=$PDBS$
+
+temperature=298
+water=-CRYSTAL
+complexWithDNA=true
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+Diff line change
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+    G
+    A
+    V
+    L
+    I
+    M
+    F
+    W
+    P
+    S
+    T
+    C
+    Y
+    N
+    Q
+    D
+    E
+    K
+    R
+    H