Some solvent box are included in Scripts/mbsf folder. MolbyResourcePath is now called...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@136 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Ruby_bind/ruby_bind.c b/MolLib/Ruby_bind/ruby_bind.c
index 637f6ce..e0b330b 100644 (file)
--- a/MolLib/Ruby_bind/ruby_bind.c
+++ b/MolLib/Ruby_bind/ruby_bind.c
@@ -8558,11 +8558,21 @@ Molby_startup(const char *script, const char *dir)
                p = strrchr(respath, PATH_SEPARATOR);
        if (p != NULL)
                *p = 0;
-       rb_define_global_const("MolbyResourcePath", rb_str_new2(respath));
-       
+       val = rb_str_new2(respath);
+       rb_define_global_const("MolbyResourcePath", val);
+       free(respath);
+
        /*  Define Molby classes  */
        Init_Molby();
        RubyDialogInitClass();
+
+       rb_define_const(rb_mMolby, "ResourcePath", val);
+       val = rb_str_new2(dir);
+       rb_define_const(rb_mMolby, "ScriptPath", val);
+       asprintf(&p, "%s%c%s", dir, PATH_SEPARATOR, "mbsf");
+       val = rb_str_new2(p);
+       rb_define_const(rb_mMolby, "MbsfPath", val);    
+       free(p);
        
 #if !__CMDMAC__
        

diff --git a/Scripts/mbsf/chcl3box.mbsf b/Scripts/mbsf/chcl3box.mbsf
new file mode 100644 (file)
index 0000000..2665aea
--- /dev/null
+++ b/Scripts/mbsf/chcl3box.mbsf
@@ -0,0 +1,31717 @@
+!:atoms
+! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge
+0 MAIN 1 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+1 MAIN 1 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+2 MAIN 1 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+3 MAIN 1 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+4 MAIN 1 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+5 MAIN 2 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+6 MAIN 2 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+7 MAIN 2 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+8 MAIN 2 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+9 MAIN 2 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+10 MAIN 3 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+11 MAIN 3 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+12 MAIN 3 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+13 MAIN 3 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+14 MAIN 3 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+15 MAIN 4 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+16 MAIN 4 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+17 MAIN 4 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+18 MAIN 4 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+19 MAIN 4 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+20 MAIN 5 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+21 MAIN 5 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+22 MAIN 5 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+23 MAIN 5 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+24 MAIN 5 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+25 MAIN 6 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+26 MAIN 6 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+27 MAIN 6 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+28 MAIN 6 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+29 MAIN 6 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+30 MAIN 7 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+31 MAIN 7 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+32 MAIN 7 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+33 MAIN 7 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+34 MAIN 7 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+35 MAIN 8 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+36 MAIN 8 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+37 MAIN 8 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+38 MAIN 8 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+39 MAIN 8 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+40 MAIN 9 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+41 MAIN 9 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+42 MAIN 9 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+43 MAIN 9 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+44 MAIN 9 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+45 MAIN 10 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+46 MAIN 10 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+47 MAIN 10 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+48 MAIN 10 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+49 MAIN 10 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+50 MAIN 11 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
+51 MAIN 11 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+52 MAIN 11 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+53 MAIN 11 CL3 CL2 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+54 MAIN 11 CL3 CL3 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
+55 MAIN 12 CL3 H1 HZ 0.26590 1.00790 H 1 1.000000 0.000000 0
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+57 MAIN 12 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
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+86 MAIN 18 CL3 C1 CZ -0.38470 12.01070 C 6 1.000000 0.000000 0
+87 MAIN 18 CL3 CL1 CL 0.03960 35.45270 Cl 17 1.000000 0.000000 0
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+
+!:trackball
+! scale; trx try trz; theta_deg x y z
+-0.678247
+0.000955 -0.000176 0.000822
+0.000000 1.000000 0.000000 0.000000
+
+!:view
+show_unit_cell 0
+show_periodic_box 1
+show_expanded_atoms 1
+show_ellipsoids 0
+show_hydrogens 1
+show_dummy_atoms 1
+show_rotation_center 0
+show_graphite_flag 0
+show_graphite 5
+show_periodic_image_flag 0
+show_periodic_image 0 0 0 0 0 0
+

diff --git a/Scripts/mbsf/dmsobox.mbsf b/Scripts/mbsf/dmsobox.mbsf
new file mode 100644 (file)
index 0000000..adb6bf9
--- /dev/null
+++ b/Scripts/mbsf/dmsobox.mbsf
@@ -0,0 +1,5906 @@
+!:atoms
+! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge
+0 MAIN 1 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+1 MAIN 1 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+2 MAIN 1 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+3 MAIN 1 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+4 MAIN 1 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+5 MAIN 1 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+6 MAIN 1 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+7 MAIN 1 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+8 MAIN 1 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+9 MAIN 1 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+10 MAIN 2 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+11 MAIN 2 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+12 MAIN 2 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+13 MAIN 2 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+14 MAIN 2 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+15 MAIN 2 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+16 MAIN 2 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+17 MAIN 2 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+18 MAIN 2 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+19 MAIN 2 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+20 MAIN 3 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+21 MAIN 3 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+22 MAIN 3 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+23 MAIN 3 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+24 MAIN 3 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+25 MAIN 3 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+26 MAIN 3 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+27 MAIN 3 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+28 MAIN 3 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+29 MAIN 3 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+30 MAIN 4 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+31 MAIN 4 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+32 MAIN 4 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+33 MAIN 4 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+34 MAIN 4 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+35 MAIN 4 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+36 MAIN 4 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+37 MAIN 4 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+38 MAIN 4 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+39 MAIN 4 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+40 MAIN 5 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+41 MAIN 5 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+42 MAIN 5 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+43 MAIN 5 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+44 MAIN 5 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+45 MAIN 5 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+46 MAIN 5 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+47 MAIN 5 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+48 MAIN 5 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+49 MAIN 5 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+50 MAIN 6 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+51 MAIN 6 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+52 MAIN 6 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+53 MAIN 6 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+54 MAIN 6 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+55 MAIN 6 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+56 MAIN 6 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+57 MAIN 6 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+58 MAIN 6 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+59 MAIN 6 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+60 MAIN 7 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+61 MAIN 7 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+62 MAIN 7 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+63 MAIN 7 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+64 MAIN 7 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+65 MAIN 7 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+66 MAIN 7 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+67 MAIN 7 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+68 MAIN 7 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+69 MAIN 7 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+70 MAIN 8 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+71 MAIN 8 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+72 MAIN 8 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+73 MAIN 8 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+74 MAIN 8 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+75 MAIN 8 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+76 MAIN 8 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+77 MAIN 8 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+78 MAIN 8 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+79 MAIN 8 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+80 MAIN 9 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+81 MAIN 9 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+82 MAIN 9 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+83 MAIN 9 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+84 MAIN 9 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+85 MAIN 9 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+86 MAIN 9 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+87 MAIN 9 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+88 MAIN 9 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+89 MAIN 9 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+90 MAIN 10 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+91 MAIN 10 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+92 MAIN 10 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+93 MAIN 10 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+94 MAIN 10 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+95 MAIN 10 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+96 MAIN 10 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+97 MAIN 10 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+98 MAIN 10 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+99 MAIN 10 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+100 MAIN 11 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+101 MAIN 11 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+102 MAIN 11 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+103 MAIN 11 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+104 MAIN 11 DMS HZ1 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+105 MAIN 11 DMS HZ2 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+106 MAIN 11 DMS HZ3 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+107 MAIN 11 DMS HZ4 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+108 MAIN 11 DMS HZ5 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+109 MAIN 11 DMS HZ6 H1 0.12253 1.00790 H 1 1.000000 0.000000 0
+110 MAIN 12 DMS S S 0.30752 32.06600 S 16 1.000000 0.000000 0
+111 MAIN 12 DMS CT1 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
+112 MAIN 12 DMS O O -0.51779 15.99940 O 8 1.000000 0.000000 0
+113 MAIN 12 DMS CT2 CT -0.26245 12.01070 C 6 1.000000 0.000000 0
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+!:trackball
+! scale; trx try trz; theta_deg x y z
+-0.606009
+-0.001528 -0.004973 0.008579
+19.348532 1.000000 0.000000 0.000000
+
+!:view
+show_unit_cell 1
+show_periodic_box 1
+show_expanded_atoms 1
+show_ellipsoids 0
+show_hydrogens 1
+show_dummy_atoms 1
+show_rotation_center 0
+show_graphite_flag 0
+show_graphite 5
+show_periodic_image_flag 0
+show_periodic_image 0 0 0 0 0 0
+

diff --git a/Scripts/mbsf/meohbox.mbsf b/Scripts/mbsf/meohbox.mbsf
new file mode 100644 (file)
index 0000000..a5545dd
--- /dev/null
+++ b/Scripts/mbsf/meohbox.mbsf
@@ -0,0 +1,3737 @@
+!:atoms
+! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge
+0 MAIN 1 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+1 MAIN 1 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+2 MAIN 1 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+3 MAIN 1 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+4 MAIN 1 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+5 MAIN 1 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+6 MAIN 2 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+7 MAIN 2 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+8 MAIN 2 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+9 MAIN 2 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+10 MAIN 2 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+11 MAIN 2 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+12 MAIN 3 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+13 MAIN 3 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+14 MAIN 3 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+15 MAIN 3 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+16 MAIN 3 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+17 MAIN 3 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+18 MAIN 4 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+19 MAIN 4 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+20 MAIN 4 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+21 MAIN 4 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+22 MAIN 4 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+23 MAIN 4 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+24 MAIN 5 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+25 MAIN 5 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+26 MAIN 5 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+27 MAIN 5 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+28 MAIN 5 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+29 MAIN 5 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+30 MAIN 6 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+31 MAIN 6 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+32 MAIN 6 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+33 MAIN 6 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+34 MAIN 6 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+35 MAIN 6 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+36 MAIN 7 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+37 MAIN 7 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+38 MAIN 7 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+39 MAIN 7 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+40 MAIN 7 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+41 MAIN 7 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+42 MAIN 8 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+43 MAIN 8 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+44 MAIN 8 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+45 MAIN 8 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+46 MAIN 8 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+47 MAIN 8 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+48 MAIN 9 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+49 MAIN 9 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+50 MAIN 9 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+51 MAIN 9 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+52 MAIN 9 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+53 MAIN 9 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+54 MAIN 10 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+55 MAIN 10 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+56 MAIN 10 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+57 MAIN 10 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+58 MAIN 10 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+59 MAIN 10 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+60 MAIN 11 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+61 MAIN 11 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+62 MAIN 11 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+63 MAIN 11 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+64 MAIN 11 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+65 MAIN 11 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+66 MAIN 12 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+67 MAIN 12 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+68 MAIN 12 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+69 MAIN 12 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+70 MAIN 12 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+71 MAIN 12 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+72 MAIN 13 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+73 MAIN 13 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+74 MAIN 13 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+75 MAIN 13 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+76 MAIN 13 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+77 MAIN 13 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+78 MAIN 14 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+79 MAIN 14 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+80 MAIN 14 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+81 MAIN 14 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+82 MAIN 14 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+83 MAIN 14 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+84 MAIN 15 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+85 MAIN 15 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+86 MAIN 15 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+87 MAIN 15 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+88 MAIN 15 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+89 MAIN 15 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+90 MAIN 16 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+91 MAIN 16 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+92 MAIN 16 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+93 MAIN 16 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+94 MAIN 16 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+95 MAIN 16 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+96 MAIN 17 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+97 MAIN 17 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+98 MAIN 17 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+99 MAIN 17 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+100 MAIN 17 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+101 MAIN 17 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+102 MAIN 18 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+103 MAIN 18 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+104 MAIN 18 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+105 MAIN 18 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+106 MAIN 18 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+107 MAIN 18 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+108 MAIN 19 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+109 MAIN 19 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+110 MAIN 19 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+111 MAIN 19 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+112 MAIN 19 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+113 MAIN 19 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+114 MAIN 20 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+115 MAIN 20 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+116 MAIN 20 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+117 MAIN 20 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+118 MAIN 20 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+119 MAIN 20 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+120 MAIN 21 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+121 MAIN 21 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+122 MAIN 21 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+123 MAIN 21 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+124 MAIN 21 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+125 MAIN 21 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+126 MAIN 22 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+127 MAIN 22 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+128 MAIN 22 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+129 MAIN 22 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+130 MAIN 22 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+131 MAIN 22 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+132 MAIN 23 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+133 MAIN 23 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+134 MAIN 23 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+135 MAIN 23 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+136 MAIN 23 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+137 MAIN 23 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+138 MAIN 24 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+139 MAIN 24 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+140 MAIN 24 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+141 MAIN 24 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+142 MAIN 24 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+143 MAIN 24 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+144 MAIN 25 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+145 MAIN 25 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+146 MAIN 25 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+147 MAIN 25 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+148 MAIN 25 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+149 MAIN 25 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+150 MAIN 26 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+151 MAIN 26 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+152 MAIN 26 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+153 MAIN 26 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+154 MAIN 26 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+155 MAIN 26 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+156 MAIN 27 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+157 MAIN 27 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+158 MAIN 27 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+159 MAIN 27 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+160 MAIN 27 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+161 MAIN 27 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+162 MAIN 28 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+163 MAIN 28 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+164 MAIN 28 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+165 MAIN 28 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+166 MAIN 28 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+167 MAIN 28 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+168 MAIN 29 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+169 MAIN 29 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+170 MAIN 29 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+171 MAIN 29 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+172 MAIN 29 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+173 MAIN 29 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+174 MAIN 30 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+175 MAIN 30 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+176 MAIN 30 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+177 MAIN 30 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+178 MAIN 30 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+179 MAIN 30 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+180 MAIN 31 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+181 MAIN 31 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+182 MAIN 31 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+183 MAIN 31 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+184 MAIN 31 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+185 MAIN 31 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+186 MAIN 32 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+187 MAIN 32 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+188 MAIN 32 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+189 MAIN 32 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+190 MAIN 32 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+191 MAIN 32 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+192 MAIN 33 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+193 MAIN 33 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+194 MAIN 33 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+195 MAIN 33 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+196 MAIN 33 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+197 MAIN 33 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+198 MAIN 34 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+199 MAIN 34 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+200 MAIN 34 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+201 MAIN 34 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+202 MAIN 34 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+203 MAIN 34 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+204 MAIN 35 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+205 MAIN 35 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+206 MAIN 35 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+207 MAIN 35 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+208 MAIN 35 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+209 MAIN 35 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+210 MAIN 36 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+211 MAIN 36 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+212 MAIN 36 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+213 MAIN 36 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+214 MAIN 36 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+215 MAIN 36 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+216 MAIN 37 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+217 MAIN 37 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+218 MAIN 37 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+219 MAIN 37 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+220 MAIN 37 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+221 MAIN 37 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+222 MAIN 38 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+223 MAIN 38 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+224 MAIN 38 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+225 MAIN 38 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+226 MAIN 38 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+227 MAIN 38 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+228 MAIN 39 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+229 MAIN 39 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+230 MAIN 39 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+231 MAIN 39 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+232 MAIN 39 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+233 MAIN 39 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+234 MAIN 40 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+235 MAIN 40 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+236 MAIN 40 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+237 MAIN 40 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+238 MAIN 40 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+239 MAIN 40 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+240 MAIN 41 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+241 MAIN 41 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+242 MAIN 41 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+243 MAIN 41 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+244 MAIN 41 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+245 MAIN 41 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+246 MAIN 42 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+247 MAIN 42 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+248 MAIN 42 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+249 MAIN 42 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+250 MAIN 42 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+251 MAIN 42 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+252 MAIN 43 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+253 MAIN 43 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+254 MAIN 43 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+255 MAIN 43 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+256 MAIN 43 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+257 MAIN 43 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+258 MAIN 44 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+259 MAIN 44 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+260 MAIN 44 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+261 MAIN 44 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+262 MAIN 44 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+263 MAIN 44 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+264 MAIN 45 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+265 MAIN 45 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+266 MAIN 45 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+267 MAIN 45 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+268 MAIN 45 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+269 MAIN 45 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+270 MAIN 46 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+271 MAIN 46 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+272 MAIN 46 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+273 MAIN 46 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+274 MAIN 46 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+275 MAIN 46 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+276 MAIN 47 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+277 MAIN 47 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+278 MAIN 47 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+279 MAIN 47 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+280 MAIN 47 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+281 MAIN 47 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+282 MAIN 48 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+283 MAIN 48 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+284 MAIN 48 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+285 MAIN 48 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+286 MAIN 48 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+287 MAIN 48 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+288 MAIN 49 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+289 MAIN 49 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+290 MAIN 49 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+291 MAIN 49 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+292 MAIN 49 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+293 MAIN 49 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+294 MAIN 50 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+295 MAIN 50 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+296 MAIN 50 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+297 MAIN 50 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+298 MAIN 50 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+299 MAIN 50 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+300 MAIN 51 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+301 MAIN 51 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+302 MAIN 51 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+303 MAIN 51 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+304 MAIN 51 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+305 MAIN 51 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+306 MAIN 52 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+307 MAIN 52 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+308 MAIN 52 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+309 MAIN 52 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+310 MAIN 52 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+311 MAIN 52 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+312 MAIN 53 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+313 MAIN 53 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+314 MAIN 53 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+315 MAIN 53 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+316 MAIN 53 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+317 MAIN 53 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+318 MAIN 54 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+319 MAIN 54 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+320 MAIN 54 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+321 MAIN 54 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+322 MAIN 54 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+323 MAIN 54 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+324 MAIN 55 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+325 MAIN 55 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+326 MAIN 55 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+327 MAIN 55 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+328 MAIN 55 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+329 MAIN 55 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+330 MAIN 56 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+331 MAIN 56 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+332 MAIN 56 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+333 MAIN 56 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+334 MAIN 56 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+335 MAIN 56 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+336 MAIN 57 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+337 MAIN 57 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+338 MAIN 57 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+339 MAIN 57 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+340 MAIN 57 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+341 MAIN 57 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+342 MAIN 58 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+343 MAIN 58 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+344 MAIN 58 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+345 MAIN 58 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+346 MAIN 58 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+347 MAIN 58 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+348 MAIN 59 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+349 MAIN 59 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+350 MAIN 59 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+351 MAIN 59 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+352 MAIN 59 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+353 MAIN 59 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+354 MAIN 60 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+355 MAIN 60 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+356 MAIN 60 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+357 MAIN 60 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+358 MAIN 60 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+359 MAIN 60 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+360 MAIN 61 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+361 MAIN 61 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+362 MAIN 61 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+363 MAIN 61 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+364 MAIN 61 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+365 MAIN 61 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+366 MAIN 62 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+367 MAIN 62 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+368 MAIN 62 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+369 MAIN 62 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+370 MAIN 62 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+371 MAIN 62 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+372 MAIN 63 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+373 MAIN 63 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+374 MAIN 63 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+375 MAIN 63 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+376 MAIN 63 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+377 MAIN 63 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+378 MAIN 64 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+379 MAIN 64 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+380 MAIN 64 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+381 MAIN 64 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+382 MAIN 64 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+383 MAIN 64 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+384 MAIN 65 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+385 MAIN 65 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+386 MAIN 65 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+387 MAIN 65 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+388 MAIN 65 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+389 MAIN 65 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+390 MAIN 66 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+391 MAIN 66 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+392 MAIN 66 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+393 MAIN 66 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+394 MAIN 66 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+395 MAIN 66 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+396 MAIN 67 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+397 MAIN 67 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+398 MAIN 67 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+399 MAIN 67 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+400 MAIN 67 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+401 MAIN 67 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+402 MAIN 68 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+403 MAIN 68 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+404 MAIN 68 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+405 MAIN 68 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+406 MAIN 68 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+407 MAIN 68 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+408 MAIN 69 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+409 MAIN 69 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+410 MAIN 69 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+411 MAIN 69 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+412 MAIN 69 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+413 MAIN 69 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+414 MAIN 70 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+415 MAIN 70 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+416 MAIN 70 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+417 MAIN 70 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+418 MAIN 70 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+419 MAIN 70 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+420 MAIN 71 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+421 MAIN 71 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+422 MAIN 71 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+423 MAIN 71 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+424 MAIN 71 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+425 MAIN 71 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+426 MAIN 72 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+427 MAIN 72 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+428 MAIN 72 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+429 MAIN 72 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+430 MAIN 72 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+431 MAIN 72 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+432 MAIN 73 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+433 MAIN 73 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+434 MAIN 73 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+435 MAIN 73 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+436 MAIN 73 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+437 MAIN 73 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+438 MAIN 74 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+439 MAIN 74 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+440 MAIN 74 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+441 MAIN 74 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+442 MAIN 74 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+443 MAIN 74 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+444 MAIN 75 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+445 MAIN 75 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+446 MAIN 75 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+447 MAIN 75 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+448 MAIN 75 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+449 MAIN 75 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+450 MAIN 76 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+451 MAIN 76 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+452 MAIN 76 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+453 MAIN 76 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+454 MAIN 76 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+455 MAIN 76 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+456 MAIN 77 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+457 MAIN 77 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+458 MAIN 77 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+459 MAIN 77 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+460 MAIN 77 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+461 MAIN 77 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+462 MAIN 78 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+463 MAIN 78 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+464 MAIN 78 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+465 MAIN 78 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+466 MAIN 78 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+467 MAIN 78 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+468 MAIN 79 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+469 MAIN 79 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+470 MAIN 79 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+471 MAIN 79 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+472 MAIN 79 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+473 MAIN 79 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+474 MAIN 80 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+475 MAIN 80 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+476 MAIN 80 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+477 MAIN 80 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+478 MAIN 80 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+479 MAIN 80 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+480 MAIN 81 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+481 MAIN 81 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+482 MAIN 81 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+483 MAIN 81 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+484 MAIN 81 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+485 MAIN 81 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+486 MAIN 82 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+487 MAIN 82 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+488 MAIN 82 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+489 MAIN 82 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+490 MAIN 82 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+491 MAIN 82 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+492 MAIN 83 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+493 MAIN 83 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+494 MAIN 83 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+495 MAIN 83 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+496 MAIN 83 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+497 MAIN 83 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+498 MAIN 84 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+499 MAIN 84 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+500 MAIN 84 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+501 MAIN 84 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+502 MAIN 84 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+503 MAIN 84 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+504 MAIN 85 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+505 MAIN 85 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+506 MAIN 85 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+507 MAIN 85 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+508 MAIN 85 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+509 MAIN 85 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+510 MAIN 86 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+511 MAIN 86 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+512 MAIN 86 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+513 MAIN 86 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+514 MAIN 86 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+515 MAIN 86 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+516 MAIN 87 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+517 MAIN 87 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+518 MAIN 87 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+519 MAIN 87 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+520 MAIN 87 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+521 MAIN 87 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+522 MAIN 88 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+523 MAIN 88 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+524 MAIN 88 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+525 MAIN 88 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+526 MAIN 88 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+527 MAIN 88 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+528 MAIN 89 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+529 MAIN 89 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+530 MAIN 89 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+531 MAIN 89 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+532 MAIN 89 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+533 MAIN 89 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+534 MAIN 90 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+535 MAIN 90 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+536 MAIN 90 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+537 MAIN 90 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+538 MAIN 90 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+539 MAIN 90 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+540 MAIN 91 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+541 MAIN 91 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+542 MAIN 91 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+543 MAIN 91 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+544 MAIN 91 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+545 MAIN 91 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+546 MAIN 92 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+547 MAIN 92 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+548 MAIN 92 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+549 MAIN 92 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+550 MAIN 92 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+551 MAIN 92 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+552 MAIN 93 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+553 MAIN 93 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+554 MAIN 93 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+555 MAIN 93 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+556 MAIN 93 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+557 MAIN 93 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+558 MAIN 94 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+559 MAIN 94 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+560 MAIN 94 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+561 MAIN 94 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+562 MAIN 94 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+563 MAIN 94 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+564 MAIN 95 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+565 MAIN 95 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+566 MAIN 95 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+567 MAIN 95 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+568 MAIN 95 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+569 MAIN 95 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+570 MAIN 96 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+571 MAIN 96 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+572 MAIN 96 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+573 MAIN 96 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+574 MAIN 96 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+575 MAIN 96 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+576 MAIN 97 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+577 MAIN 97 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+578 MAIN 97 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+579 MAIN 97 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+580 MAIN 97 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+581 MAIN 97 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+582 MAIN 98 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+583 MAIN 98 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+584 MAIN 98 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+585 MAIN 98 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+586 MAIN 98 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+587 MAIN 98 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+588 MAIN 99 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+589 MAIN 99 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+590 MAIN 99 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+591 MAIN 99 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+592 MAIN 99 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+593 MAIN 99 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+594 MAIN 100 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+595 MAIN 100 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+596 MAIN 100 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+597 MAIN 100 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+598 MAIN 100 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+599 MAIN 100 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+600 MAIN 101 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+601 MAIN 101 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+602 MAIN 101 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+603 MAIN 101 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+604 MAIN 101 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+605 MAIN 101 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+606 MAIN 102 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+607 MAIN 102 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+608 MAIN 102 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+609 MAIN 102 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+610 MAIN 102 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+611 MAIN 102 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+612 MAIN 103 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+613 MAIN 103 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
+614 MAIN 103 MOH HC2 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+615 MAIN 103 MOH HC3 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+616 MAIN 103 MOH O1 OH -0.64970 15.99940 O 8 1.000000 0.000000 0
+617 MAIN 103 MOH HO1 HO 0.42150 1.00790 H 1 1.000000 0.000000 0
+618 MAIN 104 MOH HC1 H1 0.03720 1.00790 H 1 1.000000 0.000000 0
+619 MAIN 104 MOH C1 CT 0.11660 12.01070 C 6 1.000000 0.000000 0
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+!:periodic_box
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+!:xtalcell
+! a b c alpha beta gamma; this info is redundant, periodic_box is used instead
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+
+!:md_parameters
+log_file (null)
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+!:parameters
+! type1 type2 k r0
+bond CT H1 340.000016 1.090000 ![parm99] changed from 331 bsd on NMA nmodes; AA, RIBOSE
+bond CT OH 320.000015 1.410000 ![parm99] JCC,7,(1986),230; SUGARS
+bond HO OH 553.000006 0.960000 ![parm99] JCC,7,(1986),230; SUGARS,SER,TYR
+! type1 type2 type3 k a0
+angle H1 CT H1 34.999999 109.500001 ![parm99] 
+angle H1 CT OH 49.999998 109.500001 ![parm99] changed based on NMA nmodes
+angle CT OH HO 54.999998 108.500000 ![parm99] 
+! type1 type2 type3 type4 k periodicity phi0
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+! type eps r_eq eps14 r_eq14 atomic_number weight
+vdw H1 0.015700 1.387000 0.015700 1.387000 1 1.008000 ![parm99] H aliph. bond. to C with 1 electrwd. group
+vdw CT 0.109400 1.908000 0.109400 1.908000 6 12.010000 ![parm99] sp3 aliphatic C
+vdw OH 0.210400 1.721000 0.210400 1.721000 8 16.000000 ![parm99] oxygen in hydroxyl group
+vdw HO 0.000000 0.000000 0.000000 0.000000 1 1.008000 ![parm99] hydroxyl group
+
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diff --git a/Scripts/mbsf/nmabox.mbsf b/Scripts/mbsf/nmabox.mbsf
new file mode 100644 (file)
index 0000000..7a41101
--- /dev/null
+++ b/Scripts/mbsf/nmabox.mbsf
@@ -0,0 +1,8342 @@
+!:atoms
+! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge
+0 MAIN 1 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+1 MAIN 1 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+2 MAIN 1 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+3 MAIN 1 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+4 MAIN 1 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+5 MAIN 1 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+6 MAIN 1 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+7 MAIN 1 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+8 MAIN 1 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+9 MAIN 1 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+10 MAIN 1 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+11 MAIN 1 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+12 MAIN 2 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+13 MAIN 2 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+14 MAIN 2 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+15 MAIN 2 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+16 MAIN 2 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+17 MAIN 2 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+18 MAIN 2 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+19 MAIN 2 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+20 MAIN 2 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+21 MAIN 2 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+22 MAIN 2 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+23 MAIN 2 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+24 MAIN 3 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+25 MAIN 3 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+26 MAIN 3 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+27 MAIN 3 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+28 MAIN 3 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+29 MAIN 3 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+30 MAIN 3 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+31 MAIN 3 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+32 MAIN 3 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+33 MAIN 3 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+34 MAIN 3 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+35 MAIN 3 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+36 MAIN 4 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+37 MAIN 4 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+38 MAIN 4 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+39 MAIN 4 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+40 MAIN 4 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+41 MAIN 4 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+42 MAIN 4 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+43 MAIN 4 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+44 MAIN 4 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+45 MAIN 4 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+46 MAIN 4 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+47 MAIN 4 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+48 MAIN 5 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+49 MAIN 5 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+50 MAIN 5 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+51 MAIN 5 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+52 MAIN 5 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+53 MAIN 5 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+54 MAIN 5 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+55 MAIN 5 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+56 MAIN 5 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+57 MAIN 5 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+58 MAIN 5 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+59 MAIN 5 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+60 MAIN 6 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+61 MAIN 6 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+62 MAIN 6 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+63 MAIN 6 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+64 MAIN 6 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+65 MAIN 6 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+66 MAIN 6 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+67 MAIN 6 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+68 MAIN 6 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+69 MAIN 6 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+70 MAIN 6 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+71 MAIN 6 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+72 MAIN 7 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+73 MAIN 7 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+74 MAIN 7 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+75 MAIN 7 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+76 MAIN 7 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+77 MAIN 7 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+78 MAIN 7 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+79 MAIN 7 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+80 MAIN 7 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+81 MAIN 7 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+82 MAIN 7 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+83 MAIN 7 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+84 MAIN 8 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+85 MAIN 8 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+86 MAIN 8 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+87 MAIN 8 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+88 MAIN 8 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+89 MAIN 8 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+90 MAIN 8 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+91 MAIN 8 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+92 MAIN 8 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+93 MAIN 8 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+94 MAIN 8 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+95 MAIN 8 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+96 MAIN 9 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+97 MAIN 9 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+98 MAIN 9 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+99 MAIN 9 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+100 MAIN 9 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+101 MAIN 9 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+102 MAIN 9 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+103 MAIN 9 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+104 MAIN 9 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+105 MAIN 9 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+106 MAIN 9 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+107 MAIN 9 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+108 MAIN 10 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+109 MAIN 10 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+110 MAIN 10 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+111 MAIN 10 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+112 MAIN 10 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+113 MAIN 10 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+114 MAIN 10 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+115 MAIN 10 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+116 MAIN 10 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+117 MAIN 10 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+118 MAIN 10 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+119 MAIN 10 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+120 MAIN 11 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+121 MAIN 11 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+122 MAIN 11 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+123 MAIN 11 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+124 MAIN 11 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+125 MAIN 11 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+126 MAIN 11 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+127 MAIN 11 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+128 MAIN 11 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+129 MAIN 11 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+130 MAIN 11 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+131 MAIN 11 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+132 MAIN 12 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+133 MAIN 12 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+134 MAIN 12 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+135 MAIN 12 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+136 MAIN 12 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+137 MAIN 12 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+138 MAIN 12 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+139 MAIN 12 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+140 MAIN 12 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+141 MAIN 12 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+142 MAIN 12 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+143 MAIN 12 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+144 MAIN 13 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+145 MAIN 13 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+146 MAIN 13 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+147 MAIN 13 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+148 MAIN 13 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+149 MAIN 13 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+150 MAIN 13 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+151 MAIN 13 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+152 MAIN 13 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+153 MAIN 13 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+154 MAIN 13 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+155 MAIN 13 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+156 MAIN 14 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+157 MAIN 14 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+158 MAIN 14 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+159 MAIN 14 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+160 MAIN 14 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+161 MAIN 14 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+162 MAIN 14 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+163 MAIN 14 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+164 MAIN 14 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+165 MAIN 14 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+166 MAIN 14 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+167 MAIN 14 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+168 MAIN 15 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+169 MAIN 15 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+170 MAIN 15 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+171 MAIN 15 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+172 MAIN 15 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+173 MAIN 15 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+174 MAIN 15 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+175 MAIN 15 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+176 MAIN 15 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+177 MAIN 15 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+178 MAIN 15 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+179 MAIN 15 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+180 MAIN 16 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+181 MAIN 16 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+182 MAIN 16 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+183 MAIN 16 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+184 MAIN 16 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+185 MAIN 16 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+186 MAIN 16 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+187 MAIN 16 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+188 MAIN 16 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+189 MAIN 16 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+190 MAIN 16 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+191 MAIN 16 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+192 MAIN 17 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+193 MAIN 17 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+194 MAIN 17 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+195 MAIN 17 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+196 MAIN 17 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+197 MAIN 17 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+198 MAIN 17 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+199 MAIN 17 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+200 MAIN 17 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+201 MAIN 17 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+202 MAIN 17 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+203 MAIN 17 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+204 MAIN 18 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+205 MAIN 18 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+206 MAIN 18 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+207 MAIN 18 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+208 MAIN 18 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+209 MAIN 18 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+210 MAIN 18 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+211 MAIN 18 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+212 MAIN 18 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+213 MAIN 18 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+214 MAIN 18 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+215 MAIN 18 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+216 MAIN 19 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+217 MAIN 19 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+218 MAIN 19 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+219 MAIN 19 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+220 MAIN 19 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+221 MAIN 19 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+222 MAIN 19 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+223 MAIN 19 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+224 MAIN 19 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+225 MAIN 19 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+226 MAIN 19 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+227 MAIN 19 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+228 MAIN 20 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+229 MAIN 20 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+230 MAIN 20 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+231 MAIN 20 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+232 MAIN 20 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+233 MAIN 20 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+234 MAIN 20 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+235 MAIN 20 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+236 MAIN 20 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+237 MAIN 20 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+238 MAIN 20 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+239 MAIN 20 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+240 MAIN 21 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+241 MAIN 21 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+242 MAIN 21 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+243 MAIN 21 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+244 MAIN 21 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+245 MAIN 21 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+246 MAIN 21 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+247 MAIN 21 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+248 MAIN 21 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+249 MAIN 21 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+250 MAIN 21 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+251 MAIN 21 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+252 MAIN 22 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+253 MAIN 22 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+254 MAIN 22 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+255 MAIN 22 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+256 MAIN 22 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+257 MAIN 22 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+258 MAIN 22 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+259 MAIN 22 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
+260 MAIN 22 NMA C2 CT -0.20780 12.01070 C 6 1.000000 0.000000 0
+261 MAIN 22 NMA H4 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+262 MAIN 22 NMA H5 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+263 MAIN 22 NMA H6 H1 0.11270 1.00790 H 1 1.000000 0.000000 0
+264 MAIN 23 NMA H1 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+265 MAIN 23 NMA C1 CT -0.04110 12.01070 C 6 1.000000 0.000000 0
+266 MAIN 23 NMA H2 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+267 MAIN 23 NMA H3 HC 0.01730 1.00790 H 1 1.000000 0.000000 0
+268 MAIN 23 NMA C C 0.58690 12.01070 C 6 1.000000 0.000000 0
+269 MAIN 23 NMA O O -0.59110 15.99940 O 8 1.000000 0.000000 0
+270 MAIN 23 NMA N N -0.41920 14.00670 N 7 1.000000 0.000000 0
+271 MAIN 23 NMA HN H 0.28230 1.00790 H 1 1.000000 0.000000 0
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+
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+
+!:periodic_box
+! ax ay az; bx by bz; cx cy cz; ox oy oz; fa fb fc
+    26.35000000      0.00000000      0.00000000
+     0.00000000     26.35000000      0.00000000
+     0.00000000      0.00000000     26.35000000
+     0.00000000      0.00000000      0.00000000
+1 1 1
+
+!:xtalcell
+! a b c alpha beta gamma; this info is redundant, periodic_box is used instead
+26.350000 26.350000 26.350000 90.000000 90.000000 90.000000
+
+!:md_parameters
+log_file nmabox.log
+coord_file (null)
+vel_file (null)
+force_file (null)
+debug_file (null)
+debug_output_level 0
+step 0
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+timestep 1
+cutoff 9
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+pairlist_distance 10
+temperature 300
+andersen_freq 50
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+random_seed 0
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+use_xplor_shift 1
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+surface_potential_freq 5
+use_graphite 0
+
+!:parameters
+! type1 type2 k r0
+bond CT HC 340.000016 1.090000 ![parm99] changed from 331 bsd on NMA nmodes; AA, SUGARS
+bond C CT 317.000016 1.522000 ![parm99] JCC,7,(1986),230; AA
+bond C O 570.000009 1.229000 ![parm99] JCC,7,(1986),230; AA,CYT,GUA,THY,URA
+bond C N 490.000005 1.335000 ![parm99] JCC,7,(1986),230; AA
+bond H N 433.999988 1.010000 ![parm99] JCC,7,(1986),230; AA
+bond CT N 337.000017 1.449000 ![parm99] JCC,7,(1986),230; AA
+bond CT H1 340.000016 1.090000 ![parm99] changed from 331 bsd on NMA nmodes; AA, RIBOSE
+! type1 type2 type3 k a0
+angle HC CT HC 34.999999 109.500001 ![parm99] 
+angle C CT HC 49.999998 109.500001 ![parm99] AA gln      changed based on NMA nmodes
+angle CT C O 80.000004 120.400007 ![parm99] 
+angle CT C N 69.999999 116.600003 ![parm99] AA general
+angle N C O 80.000004 122.900006 ![parm99] AA general
+angle C N H 49.999998 120.000003 ![parm99] AA general, gln, asn,changed based on NMA nmodes
+angle C N CT 49.999998 121.899998 ![parm99] AA general
+angle CT N H 49.999998 118.039999 ![parm99] AA general,     changed based on NMA nmodes
+angle H1 CT N 49.999998 109.500001 ![parm99] AA general  changed based on NMA nmodes
+angle H1 CT H1 34.999999 109.500001 ![parm99] 
+! type1 type2 type3 type4 k periodicity phi0
+dihe X C CT X 0.000000 2 0.000000 ![parm99] JCC,7,(1986),230
+dihe X C N X 2.500000 2 180.000005 ![parm99] AA,NMA
+dihe H N C O 2.000000 1 0.000000 ![parm99] J.C.cistrans-NMA DE
+dihe X CT N X 0.000000 2 0.000000 ![parm99] JCC,7,(1986),230
+! type1 type2 type3 type4 k periodicity phi0
+impr O X C X 10.500000 2 180.000005 ![parm99] JCC,7,(1986),230
+impr C CT N H 1.100000 2 180.000005 ![parm99] Junmei et al.1999
+! type eps r_eq eps14 r_eq14 atomic_number weight
+vdw H 0.015000 0.600000 0.015000 0.600000 1 1.007900
+vdw HC 0.015000 1.487000 0.015000 1.487000 1 1.007900
+vdw H1 0.015000 1.387000 0.015000 1.387000 1 1.007900
+vdw CT 0.109400 1.908000 0.109400 1.908000 6 12.010000 ! sp3 aliphatic C
+vdw C 0.086000 1.908000 0.086000 1.908000 6 12.010000 ! sp2 C carbonyl group
+vdw O 0.152000 1.768300 0.152000 1.768300 8 16.000000 ! carbonyl group oxygen
+vdw N 0.170000 1.824000 0.170000 1.824000 7 14.010000 ! sp2 nitrogen in amide groups
+
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+1480 0.00000000 0.00000000 0.00000000
+1481 0.00000000 0.00000000 0.00000000
+1482 0.00000000 0.00000000 0.00000000
+1483 0.00000000 0.00000000 0.00000000
+1484 0.00000000 0.00000000 0.00000000
+1485 0.00000000 0.00000000 0.00000000
+1486 0.00000000 0.00000000 0.00000000
+1487 0.00000000 0.00000000 0.00000000
+1488 0.00000000 0.00000000 0.00000000
+1489 0.00000000 0.00000000 0.00000000
+1490 0.00000000 0.00000000 0.00000000
+1491 0.00000000 0.00000000 0.00000000
+1492 0.00000000 0.00000000 0.00000000
+1493 0.00000000 0.00000000 0.00000000
+1494 0.00000000 0.00000000 0.00000000
+1495 0.00000000 0.00000000 0.00000000
+1496 0.00000000 0.00000000 0.00000000
+1497 0.00000000 0.00000000 0.00000000
+1498 0.00000000 0.00000000 0.00000000
+1499 0.00000000 0.00000000 0.00000000
+
+!:trackball
+! scale; trx try trz; theta_deg x y z
+-0.438322
+-0.002152 0.000581 0.000031
+0.000000 1.000000 0.000000 0.000000
+
+!:view
+show_unit_cell 0
+show_periodic_box 1
+show_expanded_atoms 1
+show_ellipsoids 0
+show_hydrogens 1
+show_dummy_atoms 1
+show_rotation_center 0
+show_graphite_flag 0
+show_graphite 5
+show_periodic_image_flag 0
+show_periodic_image 0 0 0 0 0 0
+

diff --git a/Scripts/mbsf/tip3pbox.mbsf b/Scripts/mbsf/tip3pbox.mbsf
new file mode 100644 (file)
index 0000000..bb30beb
--- /dev/null
+++ b/Scripts/mbsf/tip3pbox.mbsf
@@ -0,0 +1,3061 @@
+!:atoms
+! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge
+0 MAIN 1 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+1 MAIN 1 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+2 MAIN 1 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+3 MAIN 2 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+4 MAIN 2 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+5 MAIN 2 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+6 MAIN 3 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+7 MAIN 3 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+8 MAIN 3 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+9 MAIN 4 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+10 MAIN 4 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+11 MAIN 4 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+12 MAIN 5 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+13 MAIN 5 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+14 MAIN 5 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+15 MAIN 6 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+16 MAIN 6 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+17 MAIN 6 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+18 MAIN 7 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+19 MAIN 7 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+20 MAIN 7 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+21 MAIN 8 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+22 MAIN 8 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+23 MAIN 8 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+24 MAIN 9 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+25 MAIN 9 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+26 MAIN 9 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+27 MAIN 10 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+28 MAIN 10 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+29 MAIN 10 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+30 MAIN 11 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+31 MAIN 11 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+32 MAIN 11 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+33 MAIN 12 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+34 MAIN 12 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+35 MAIN 12 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+36 MAIN 13 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+37 MAIN 13 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+38 MAIN 13 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+39 MAIN 14 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+40 MAIN 14 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+41 MAIN 14 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+42 MAIN 15 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+43 MAIN 15 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+44 MAIN 15 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+45 MAIN 16 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+46 MAIN 16 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+47 MAIN 16 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+48 MAIN 17 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+49 MAIN 17 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+50 MAIN 17 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+51 MAIN 18 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+52 MAIN 18 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+53 MAIN 18 WAT H2 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
+54 MAIN 19 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
+55 MAIN 19 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
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+57 MAIN 20 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
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+63 MAIN 22 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
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+72 MAIN 25 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
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+100 MAIN 34 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
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+106 MAIN 36 WAT H1 HW 0.41700 1.00790 H 1 1.000000 0.000000 0
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+108 MAIN 37 WAT O OW -0.83400 15.99940 O 8 1.000000 0.000000 0
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+!:parameters
+! type1 type2 k r0
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+! type eps r_eq eps14 r_eq14 atomic_number weight
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+!:trackball
+! scale; trx try trz; theta_deg x y z
+-0.199658
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+0.000000 1.000000 0.000000 0.000000
+
+!:view
+show_unit_cell 0
+show_periodic_box 1
+show_expanded_atoms 1
+show_ellipsoids 0
+show_hydrogens 1
+show_dummy_atoms 1
+show_rotation_center 0
+show_graphite_flag 0
+show_graphite 5
+show_periodic_image_flag 0
+show_periodic_image 0 0 0 0 0 0
+

diff --git a/msw-build/molby.iss b/msw-build/molby.iss
index 80bbfbe..a3640f9 100755 (executable)
--- a/msw-build/molby.iss
+++ b/msw-build/molby.iss
@@ -13,6 +13,7 @@ Source: "build\Molby\amber11\bin\*"; DestDir: {app}\amber11\bin
 Source: "build\Molby\amber11\dat\antechamber\*"; DestDir: {app}\amber11\dat\antechamber
 Source: "build\Molby\amber11\dat\leap\parm\*"; DestDir: {app}\amber11\dat\leap\parm
 Source: "build\Molby\Scripts\*"; DestDir: {app}\Scripts
+Source: "build\Molby\Scripts\mbsf\*"; DestDir: {app}\Scripts\mbsf
 Source: "build\Molby\Scripts\lib\*"; DestDir: {app}\Scripts\lib
 
 [Icons]