Mercurial > repos > chemteam > ambertools_parmchk2

diff test-data/receptor.prmtop @ 4:dbfb86927de6 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
author: chemteam
date: Fri, 28 Feb 2020 03:47:10 -0500
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/receptor.prmtop	Fri Feb 28 03:47:10 2020 -0500
@@ -0,0 +1,19148 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 10/09/09  16:29:33                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+                                                                                
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
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+   21445     240    1953    2641    6620      41      89      42      28       0
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+       0
+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
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+%FORMAT(5E16.8)                                                                 
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+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
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+  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01
+  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.60000000E+01
+  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00
+  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01
+  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
+  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.00800000E+00
+  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.60000000E+01
+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
+       1       2       2       2       3       4       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       8       3       5       5
+       5       9      10       6       7       1       2       3       8       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       7       7       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       1
+       2       2       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       8       8       9      10       6       7       1       2
+       3       8       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       6       7       7       6       7       1       2
+       3       8       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       7       6       7       1       3       8       8       3       5       5
+       3       5       5       3       8       6       7       1       3       8
+       8       3       5       5       3       5       5       3       8       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       6       6      12       6
+      12       6       9      10       6      12       6      12       6       7
+       1       2       3       8       3       8       8       9      10       6
+       7       1       2       3       8       3       5       5       3       5
+       5       6       7       7       6       7       1       2       3       8
+       3       5       5       6       6      12       6      12       6       9
+      10       6      12       6      12       6       7       1       2       3
+       8       3       5       5       6       7       7       6       7       1
+       3       8       8       3       5       5       3       5       5       3
+       8       6       7       1       2       3       8       3       8       3
+       5       5       5       9      10       6       7       1       2       3
+       8       3       5       5       3       5       5       3       8       8
+       1       2       6       1       2       2       1       2       2       6
+       7       1       3       8       8       3       5       5       3       5
+       5       3       8       6       7       1       2       3       8       3
+       5       5       6       6      12       6      12       6      12       6
+      12       6      12       6       7       1       2       3       8       3
+       8       8       9      10       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       5       6
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       5       5       3
+       8       8      11       3       8       8       8       6       7       1
+       2       3       8       3       5       5       3       8       8      11
+       3       8       8       8       6       7       1       2       3       8
+       8       6       7       1       2       3       8       3       5       5
+       3       5       3       5       5       5       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       8       3       5       5
+       5       9      10       6       7       1       2       3       8       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       5       6       7       1       2
+       3       8       3       5       5       6       7       7       6       7
+       1       2       3       8       3       5       5       3       5       5
+       3       8       8       1       2       6       1       2       2       1
+       2       2       6       7       1       2       3       8       3       5
+       5       3       5       5       6       7       7       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       1       6      13       1       2       6      14       6
+       7       1       2       3       8       3       5       5       3       8
+       8      11       3       8       8       8       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       6       7       1       2       2       6
+       7       1       2       3       8       3       5       5       6       6
+      14       1       2       6       6      12       6      12       6      12
+       6      12       6       6       7       1       2       3       8       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       5       5       3       5       5       3       8       8
+       1       2       6       1       2       2       1       2       2       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       5       6       7       1       3       8
+       8       3       5       5       3       5       5       3       8       6
+       7       1       2       3       8       8       6       7       1       2
+       3       8       3       5       5       6       6      12       6      12
+       6      12       6      12       6      12       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       7       7       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       8       3       5       5       5       9      10       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       6       1       6      13       1
+       2       6      14       6       7       1       2       3       8       3
+       5       5       6       7       7       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       1
+       2       2       6       7       1       2       3       8       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       6       1       6
+      13       1       2       6      14       6       7       1       2       3
+       8       3       5       5       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       6       7       7       6       7
+       1       2       3       8       3       8       8      11       2       6
+       7       1       2       3       8       3       5       5       5       6
+       7       1       2       3       8       3       5       5       6       6
+      14       1       2       6       6      12       6      12       6      12
+       6      12       6       6       7       1       2       3       8       3
+       5       5       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       3       5       5       6       7       7       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       3       5       5       5       3       5       5       3       5       5
+       5       6       7       1       2       3       8       8       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       6      14       1       2       6       6      12
+       6      12       6      12       6      12       6       6       7       1
+       2       3       8       3       5       5       3       5       5       3
+       8       8       1       2       6       1       2       2       1       2
+       2       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       5       3       5
+       5       6       7       7       6       7       1       2       3       8
+       3       5       5       6       1       6      13       1       2       6
+      14       6       7       1       3       8       8       3       5       5
+       3       5       5       3       8       6       7       1       2       3
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       3       5       5       3       4       4
+       1       2       2       2       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       6      12       6      12       6      12       6      12
+       6      12       6       7       1       2       3       8       3       5
+       5       5       6       7       1       3       8       8       3       5
+       5       3       5       5       3       8       6       7       1       2
+       3       8       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       3       5
+       5       3       8       8       1       2       6       1       2       2
+       1       2       2       6       7       1       2       3       8       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       1       2       2       6       7       1       2       3       8
+       8       6       7       1       2       3       8       3       5       5
+       3       5       5       3       5       5       3       4       4       1
+       2       2       2       6       7       1       2       3       8       3
+       8       8      11       2       6       7       1       2       3       8
+       3       5       3       5       5       5       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       7       6       7       1       2       3
+       8       8       6       7       1       2       3       8       3       5
+       5       3       8       8      11       3       8       8       8       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       3       5
+       5       5       3       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       6       6
+      12       6      12       6      12       6      12       6      12       6
+       7       1       2       3       8       3       5       5       6       7
+       7       6       7       1       2       3       8       3       5       5
+       3       8       8      11       3       8       8       8       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       5       6       7       1       2
+       3       8       3       8       3       5       5       5       9      10
+       6       7       1       2       3       8       3       8       8       9
+      10       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       3       5       5       3       8       8       1       2       6
+       1       2       2       1       2       2       6       7       1       2
+       3       8       3       5       5       6       6      12       6      12
+       6      12       6      12       6      12       6       7       1       2
+       3       8       3       5       5       3       5       5       3       8
+       8       1       2       6       1       2       2       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       8       8      11       3       8       8       8       6       7       1
+       2       3       8       3       5       5       3       8       8      11
+       3       8       8       8       6       7       1       2       3       8
+       3       5       5       6       7       1       2       2       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       6
+       7       1       2       2       6       7       1       2       3       8
+       8       6       7       1       2       3       8       3       5       5
+       3       5       5       6       7       7       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       7       6       7       1       2       3       8       3       5       5
+       6       6      12       6      12       6      12       6      12       6
+      12       6       7       1       2       3       8       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       8       8      11       2       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       3
+       5       5       3       4       4       1       2       2       2       6
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       5       3       5
+       5       5       3       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       3       5       5
+       5       3       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       8       8       9
+      10       6       7       1       2       3       8       8       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       6       6      12       6      12       6       9
+      10       6      12       6      12       6       7       1       2       3
+       8       3       8       3       5       5       5       9      10       6
+       7       1       2       3       8       3       5       5       6       6
+      12       6      12       6      12       6      12       6      12       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       8       8       9      10       6
+       7       1       2       3       8       3       8       8       9      10
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       8       8       9      10       6       7       1       2
+       3       8       3       5       5       3       5       3       5       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       7       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       7       6
+       7       1       2       3       8       3       5       5       6       1
+       6      13       1       2       6      14       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       3       5       5       5       6       7       1       2       3
+       8       3       5       5       6       1       6      13       1       2
+       6      14       6       7       1       2       3       8       3       5
+       5       3       5       5       3       8       8       1       2       6
+       1       2       2       1       2       2       6       7       1       2
+       3       8       3       5       3       5       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       3       5       3       5       5       5       3       5       5
+       5       6       7       1       2       3       8       3       5       5
+       6       7       7       6       7       1       2       3       8       3
+       5       5       3       5       5       3       5       5       3       4
+       4       1       2       2       2       6       7       1       2       3
+       8       3       5       3       5       5       5       3       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       8       3       5       5       5       9      10       6       7
+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       8       3       5
+       5       5       9      10       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       3       5       5       5       3       5       5       3       5
+       5       5       6       7       1       2       3       8       3       5
+       5       6       1       6      13       1       2       6      14       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       5       3       8       8
+      11       3       8       8       8       6       7       1       2       3
+       8       3       5       5       5       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       5       6       7       1
+       2       3       8       8       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       8       3       5       5       5       9      10       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       5       5       3       5       5       6       7
+       1       2       2       6       7       1       2       3       8       3
+       5       5       3       5       5       6       7       1       2       2
+       6       7       1       2       3       8       3       5       5       3
+       5       5       6       7       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       5       3       8       8       1       2       6       1
+       2       2       1       2       2       6       7       1       2       3
+       8       3       5       5       3       5       3       5       5       5
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       5       6       7       1       2       3       8
+       3       5       5       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       5
+       3       5       3       5       5       5       3       5       5       5
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
+       7       1       2       3       8       3       5       5       3       5
+       3       5       5       5       3       5       5       5       6       7
+       1       2       3       8       3       5       3       5       5       5
+       3       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       3       5
+       5       5       3       5       5       5       6       7       1       2
+       3       8       3       8       8       9      10       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       3       5       5       5       3       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       3       5       5       3       8       8       1       2
+       6       1       2       2       1       2       2       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       8       8      11       3       8       8
+       8       6       7       1       2       3       8       3       8       8
+       9      10       6       7       1       2       3       8       3       5
+       5       6       7       1       2       2       6       7       1       2
+       3       8       3       5       5       3       5       5       3       5
+       5       3       4       4       1       2       2       2       6       7
+       1       2       3       8       8       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       6       7       7       6       7       1
+       2       3       8       3       5       5       6       1       6      13
+       1       2       6      14       6       7       1       2       3       8
+       3       5       5       3       5       3       5       5       5       3
+       5       5       5       6       7       1       2       3       8       3
+       5       5       6       6      12       6      12       6       9      10
+       6      12       6      12       6       7       1       2       3       8
+       3       8       8       9      10       6       7       1       2       3
+       8       3       5       5       3       8       8      11       3       8
+       8       8       6       7       1       2       3       8       3       5
+       5       3       5       5       3       5       5       3       4       4
+       1       2       2       2       6       7       1       2       3       8
+       3       8       8      11       2       6       7       1       2       3
+       8       3       5       5       3       5       5       3       5       5
+       3       4       4       1       2       2       2       6       7       1
+       2       3       8       3       5       5       6       7       1       2
+       2       6       7       1       2       3       8       3       5       3
+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       3       5       5       5       3
+       5       5       5       6       7       1       3       8       8       3
+       5       5       3       5       5       3       8       6       7       1
+       2       3       8       3       5       5       6       6      12       6
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+       1       2       3       8       3       5       5       6       7       7
+       6       7       1       2       3       8       3       5       5       3
+       5       3       5       5       5       3       5       5       5       6
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+       3       5       5       5       3       5       5       5       6       7
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+       5       5       5       3       5       5       5       6       7       1
+       2       3       8       3       5       5       3       5       5       6
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+       7       1       2       3       8       3       5       5       3       5
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+       6       7       1       2       3       8       3       5       5       5
+       6       7       1       2       3       8       3       5       5       6
+       1       6      13       1       2       6      14       6       7       7
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
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+       4      10       8       4       6       3       5       3       3       2
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+       3       7       3      10       4      13       7      12       6       5
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+       4       3       2       1       7       3      10       4      16       7
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+       3      10       4      16       7      12       9       8       3       2
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+       4       3       2       1       1       7       3      10       4      16
+       7      15       9       8       3       2       1       7       5       4
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+       7       3      10       4      14       7      10       7       6       3
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+       7       6       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      10       7       6       3       2       1       7       3       7
+       4       7       4       3       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      14       7      10
+       7       6       3       2       1       2       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      13       7      11       6       5       8       4       3       4       3
+       2       1       1       7       3      10       4      13       7      11
+       6       5       8       4       3       4       3       2       1       1
+       7       3      10       4      13       7      11       6       5       8
+       4       3       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      12       6       5
+       9       5       4       7       4       3       8       3       6       5
+       2       1       2       1       1       7       3      10       4      13
+       7      15       6       5      10       8       7       3       2       1
+       3       2       1       1       7       3      10       4      10       7
+       6       3       2       1       7       3      10       4      13       7
+      11       6       5       8       4       3       4       3       2       1
+       1       7       3      10       4      13       7      15       6       5
+      10       8       7       3       2       1       3       2       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      16       7      15       9       8       3       2       1
+       7       5       4       3       2       1       1       7       3      10
+       4      13       7      15       6       5      10       8       7       3
+       2       1       3       2       1       1       7       3      10       4
+      11       7       7       4       3       2       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      16       7
+      15       9       8       3       2       1       7       5       4       3
+       2       1       1       7       3      10       4      13       7      12
+       6       5       9       5       4       7       4       3       8       3
+       6       5       2       1       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      10       6       5       8       3       2       4       3       2       1
+       1       7       3      10       4      11       7       7       4       3
+       2       1       7       3      10       4      12       7      10       5
+       4       5       3       2       1       1       7       3      10       4
+      13       7      12       6       5      10       5       4       9       5
+       4       6       5       4       3       2       1       1       7       3
+       7       4       7       4       3       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      11       6
+       5       6       4       3       2       1       1       7       3      10
+       4      12       7      11       5       4       8       6       5       3
+       3       2       1       1       7       3      10       4      13       7
+      15       6       5      10       8       7       3       2       1       3
+       2       1       1       7       3      10       4      12       7      12
+       5       4      10       8       4       7       3       6       4       1
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      10       6       5       8       3       2       4       3       2
+       1       1       7       3      10       4      13       7      12       6
+       5      10       5       4       9       5       4       6       5       4
+       3       2       1       1       7       3      10       4      11       7
+       7       4       3       2       1       7       3      10       4      13
+       7      12       6       5      10       5       4       9       5       4
+       6       5       4       3       2       1       1       7       3      10
+       4      12       7      10       5       4       5       3       2       1
+       1       7       3      10       4      16       7      12       9       8
+       3       2       1       4       2       1       1       7       3      10
+       4      16       7      12       9       8       3       2       1       4
+       2       1       1      10       3      14      11       6       5       8
+       5       4       7       4       3       6       3       7       3      10
+       4      12       7      12       5       4      10       8       4       7
+       3       6       4       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      13       7      15       6       5      10
+       8       7       3       2       1       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      13       7      15       6       5      10       8       7
+       3       2       1       3       2       1       1       7       3      10
+       4      13       7      11       6       5       6       4       3       2
+       1       1       7       3      10       4      13       7      10       6
+       5       8       3       2       4       3       2       1       1       7
+       3      10       4      13       7      15       6       5      10       8
+       7       3       2       1       3       2       1       1       7       3
+      10       4      12       7       8       5       4       3       1       1
+       7       3      10       4      10       7       6       3       2       1
+       7       3      10       4      10       7      11       5       4       8
+       6       5       3       3       2       1       1       2       1       1
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
+       1       2       4       7      11      16      22      29      37      46
+      56      67      79      92       2       3       5       8      12      17
+      23      30      38      47      57      68      80      93       4       5
+       6       9      13      18      24      31      39      48      58      69
+      81      94       7       8       9      10      14      19      25      32
+      40      49      59      70      82      95      11      12      13      14
+      15      20      26      33      41      50      60      71      83      96
+      16      17      18      19      20      21      27      34      42      51
+      61      72      84      97      22      23      24      25      26      27
+      28      35      43      52      62      73      85      98      29      30
+      31      32      33      34      35      36      44      53      63      74
+      86      99      37      38      39      40      41      42      43      44
+      45      54      64      75      87     100      46      47      48      49
+      50      51      52      53      54      55      65      76      88     101
+      56      57      58      59      60      61      62      63      64      65
+      66      77      89     102      67      68      69      70      71      72
+      73      74      75      76      77      78      90     103      79      80
+      81      82      83      84      85      86      87      88      89      90
+      91     104      92      93      94      95      96      97      98      99
+     100     101     102     103     104     105
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+ALA LEU SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP ALA GLU PRO PRO ILE 
+LEU TYR SER GLU TYR ASP PRO THR ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU 
+THR ASN LEU ALA ASP ARG GLU LEU VAL HIE MET ILE ASN TRP ALA LYS ARG VAL PRO GLY 
+PHE VAL ASP LEU THR LEU HIE ASP GLN VAL HIE LEU LEU GLU CYS ALA TRP LEU GLU ILE 
+LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIE PRO GLY LYS LEU LEU PHE ALA PRO 
+ASN LEU LEU LEU ASP ARG ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE ASP 
+MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET ASN LEU GLN GLY GLU GLU PHE VAL 
+CYS LEU LYS SER ILE ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER THR LEU 
+LYS SER LEU GLU GLU LYS ASP HIE ILE HIE ARG VAL LEU ASP LYS ILE THR ASP THR LEU 
+ILE HIE LEU MET ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIE GLN ARG LEU ALA GLN 
+LEU LEU LEU ILE LEU SER HIE ILE ARG HIE MET SER ASN LYS GLY MET GLU HIE LEU TYR 
+SER MET LYS CYS LYS ASN VAL VAL PRO TYR ASP LEU LEU LEU GLU MET LEU ASP ALA HIE 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1      13      32      43      62      76      86      98     115     132
+     148     159     169     188     207     219     229     244     258     272
+     291     310     331     342     357     378     390     404     418     442
+     456     476     487     502     512     523     540     557     564     583
+     602     616     630     649     659     671     695     710     729     745
+     762     779     798     812     836     846     868     892     908     922
+     929     949     965     977     996    1010    1029    1046    1058    1075
+    1091    1108    1127    1146    1161    1172    1182    1206    1225    1240
+    1259    1278    1295    1314    1321    1340    1356    1380    1404    1415
+    1432    1447    1464    1478    1485    1507    1526    1545    1565    1575
+    1589    1603    1622    1641    1660    1672    1696    1710    1727    1734
+    1756    1767    1783    1798    1805    1822    1838    1853    1872    1892
+    1904    1921    1940    1959    1969    1983    1994    2005    2029    2049
+    2073    2090    2107    2121    2140    2157    2164    2179    2194    2214
+    2230    2241    2260    2282    2293    2312    2331    2350    2369    2383
+    2394    2401    2417    2438    2452    2472    2491    2502    2513    2527
+    2546    2568    2579    2598    2613    2628    2650    2662    2679    2698
+    2715    2739    2755    2774    2786    2808    2827    2841    2853    2867
+    2886    2905    2922    2941    2958    2968    2990    3000    3007    3026
+    3040    3059    3076    3093    3110    3127    3144    3168    3187    3197
+    3214    3233    3252    3271    3290    3309    3320    3337    3356    3380
+    3397    3414    3425    3439    3461    3468    3485    3500    3517    3536
+    3557    3568    3585    3607    3618    3640    3654    3670    3686    3700
+    3721    3733    3752    3771    3790    3805    3822    3841    3853    3863
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
+  5.70000000E+02  4.90000000E+02  3.40000000E+02  3.40000000E+02  3.10000000E+02
+  3.17000000E+02  4.34000000E+02  3.67000000E+02  3.40000000E+02  4.34000000E+02
+  3.37000000E+02  5.53000000E+02  3.20000000E+02  6.56000000E+02  2.27000000E+02
+  3.67000000E+02  4.69000000E+02  4.50000000E+02  4.69000000E+02  3.17000000E+02
+  4.34000000E+02  4.81000000E+02  3.37000000E+02  3.67000000E+02  4.34000000E+02
+  4.27000000E+02  3.67000000E+02  4.77000000E+02  4.88000000E+02  4.10000000E+02
+  5.18000000E+02  3.17000000E+02  4.69000000E+02  4.69000000E+02  4.47000000E+02
+  4.28000000E+02  5.46000000E+02  3.88000000E+02  3.17000000E+02  2.74000000E+02
+  2.37000000E+02
+%FLAG BOND_EQUIL_VALUE                                                          
+%FORMAT(5E16.8)                                                                 
+  1.22900000E+00  1.33500000E+00  1.09000000E+00  1.09000000E+00  1.52600000E+00
+  1.52200000E+00  1.01000000E+00  1.47100000E+00  1.09000000E+00  1.01000000E+00
+  1.44900000E+00  9.60000000E-01  1.41000000E+00  1.25000000E+00  1.81000000E+00
+  1.08000000E+00  1.40000000E+00  1.36400000E+00  1.40900000E+00  1.51000000E+00
+  1.01000000E+00  1.34000000E+00  1.46300000E+00  1.08000000E+00  1.01000000E+00
+  1.38100000E+00  1.08000000E+00  1.34300000E+00  1.33500000E+00  1.39400000E+00
+  1.37100000E+00  1.50400000E+00  1.40400000E+00  1.40000000E+00  1.41900000E+00
+  1.38000000E+00  1.35200000E+00  1.45900000E+00  1.49500000E+00  1.33600000E+00
+  1.81000000E+00
+%FLAG ANGLE_FORCE_CONSTANT                                                      
+%FORMAT(5E16.8)                                                                 
+  8.00000000E+01  5.00000000E+01  5.00000000E+01  3.50000000E+01  6.30000000E+01
+  5.00000000E+01  5.00000000E+01  5.00000000E+01  8.00000000E+01  7.00000000E+01
+  5.00000000E+01  3.50000000E+01  5.00000000E+01  8.00000000E+01  8.00000000E+01
+  4.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  8.00000000E+01  6.30000000E+01  5.00000000E+01  3.50000000E+01  5.50000000E+01
+  5.00000000E+01  8.00000000E+01  5.00000000E+01  7.00000000E+01  3.50000000E+01
+  5.00000000E+01  6.20000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  7.00000000E+01  5.00000000E+01  5.00000000E+01  6.30000000E+01  6.30000000E+01
+  6.30000000E+01  5.00000000E+01  7.00000000E+01  6.30000000E+01  3.50000000E+01
+  7.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  8.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01  5.00000000E+01
+  7.00000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  7.00000000E+01  5.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  6.30000000E+01  5.00000000E+01  6.30000000E+01  6.30000000E+01  5.00000000E+01
+  6.30000000E+01  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01
+  6.30000000E+01  7.00000000E+01  5.00000000E+01  7.00000000E+01  6.30000000E+01
+  6.30000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  6.30000000E+01
+  3.50000000E+01  5.00000000E+01  4.30000000E+01  5.00000000E+01
+%FLAG ANGLE_EQUIL_VALUE                                                         
+%FORMAT(5E16.8)                                                                 
+  2.14501057E+00  2.09439600E+00  2.12755727E+00  1.91113635E+00  1.93906163E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.10137732E+00  2.03505478E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.94080696E+00  1.94080696E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  2.06018753E+00  1.91113635E+00
+  1.91462701E+00  1.92160833E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
+  1.91113635E+00  2.19911580E+00  1.91113635E+00  2.04203610E+00  2.09439600E+00
+  1.91113635E+00  1.72613137E+00  2.00189351E+00  2.05948940E+00  2.09439600E+00
+  2.09439600E+00  1.97222290E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
+  2.09439600E+00  1.91113635E+00  2.09439600E+00  1.98967620E+00  2.09439600E+00
+  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.06647072E+00  2.15024656E+00
+  1.94080696E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00
+  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.09439600E+00  2.04203610E+00
+  2.09439600E+00  2.09439600E+00  1.91113635E+00  2.09439600E+00  2.09439600E+00
+  1.97396823E+00  2.09439600E+00  2.09439600E+00  2.14151991E+00  2.09439600E+00
+  2.09439600E+00  2.02807346E+00  2.14850123E+00  2.31779824E+00  1.82212452E+00
+  1.85703112E+00  1.94778828E+00  2.09439600E+00  1.89717371E+00  1.89891904E+00
+  2.35445017E+00  1.91113635E+00  2.18166250E+00  2.24449438E+00  2.01760148E+00
+  1.91113635E+00  1.91113635E+00  1.67551680E+00  1.89542838E+00
+%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
+%FORMAT(5E16.8)                                                                 
+  2.00000000E+00  2.50000000E+00  0.00000000E+00  2.00000000E+00  4.00000000E-01
+  0.00000000E+00  0.00000000E+00  2.70000000E-01  4.20000000E-01  1.55555556E-01
+  2.00000000E-01  2.00000000E-01  1.60000000E-01  1.50000000E-01  8.00000000E-01
+  8.00000000E-02  2.00000000E-01  2.50000000E-01  1.80000000E-01  4.50000000E-01
+  1.58000000E+00  5.50000000E-01  1.66666667E-01  2.50000000E-01  0.00000000E+00
+  3.33333333E-01  3.62500000E+00  2.30000000E+00  2.40000000E+00  1.50000000E+00
+  2.32500000E+00  5.37500000E+00  5.00000000E+00  3.00000000E+00  3.50000000E+00
+  1.52500000E+00  6.52500000E+00  1.67500000E+00  2.50000000E-01  1.05000000E+01
+  1.10000000E+00  1.00000000E+00
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
+  1.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00
+  4.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
+  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00  1.00000000E+00
+  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00
+  2.00000000E+00  3.00000000E+00  3.00000000E+00  1.00000000E+00  3.00000000E+00
+  3.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  3.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00
+%FLAG DIHEDRAL_PHASE                                                            
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00
+%FLAG SOLTY                                                                     
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.95480466E+05  2.56678134E+03
+  1.04308023E+06  2.01791425E+04  9.14716912E+00  2.27401052E+04  2.01823541E+02
+  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  7.51607703E+03
+  8.82619071E+05  2.27577561E+03  9.24822270E+05  2.01619733E+04  8.61541883E+04
+  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
+  5.44261042E+04  5.74393458E+05  3.79876399E+05  6.20665997E+04  5.94667300E+01
+  6.78771368E+04  8.79040886E+02  4.98586848E+03  6.01816484E+04  3.69471530E+04
+  3.25969625E+03  7.44975864E+05  1.40467023E+03  7.91544157E+05  1.45985502E+04
+  6.82786631E+04  7.01803794E+05  4.71003287E+05  4.66922514E+04  5.81803229E+05
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
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+  0.00000000E+00  1.50848032E+05  4.64559155E+03  3.03448006E+03  3.76169105E+03
+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
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+  0.00000000E+00  1.92224012E+02  1.66953734E+01  1.34932874E+01  1.50233639E+01
+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
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+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+    9366      31    9339    9348      32    9333    9339       5    9333    9372
+       6    9327    9333      11    9423    9426       1    9423    9429       2
+    9408    9411       1    9408    9414       2    9399    9408       6    9390
+    9399       5    9384    9390       5    9384    9423       6    9378    9384
+      11    9495    9498       1    9495    9501       2    9474    9477      22
+    9474    9486      22    9468    9474      22    9459    9468      23    9450
+    9459       5    9441    9450       5    9435    9441       5    9435    9495
+       6    9429    9435      11    9552    9555       1    9552    9558       2
+    9522    9528       5    9522    9540       5    9513    9522       5    9507
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+       1    9582    9588       2    9564    9570       5    9564    9582       6
+    9558    9564      11    9633    9636       1    9633    9639       2    9618
+    9621       1    9618    9624       2    9609    9618       6    9600    9609
+       5    9594    9600       5    9594    9633       6    9588    9594      11
+    9690    9693       1    9690    9696       2    9660    9666       5    9660
+    9678       5    9651    9660       5    9645    9651       5    9645    9690
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+    9708       5    9702    9747       6    9696    9702      11    9804    9807
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+    9765    9774       5    9759    9765       5    9759    9804       6    9753
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+    9981    9984      29    9978    9981      30    9978    9996      31    9969
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+   10020   10026       5   10020   10038       5   10014   10020       5   10014
+   10059       6   10008   10014      11   10131   10134       1   10131   10137
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+   10296       1   10293   10299       2   10284   10293       6   10278   10284
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+   10374   10380       2   10353   10362       8   10344   10353       5   10335
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+       6   10314   10320      11   10395   10398       1   10395   10401       2
+   10386   10395       6   10380   10386      11   10446   10449       1   10446
+   10452       2   10431   10434      15   10422   10431      15   10413   10422
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+   10491   10494       1   10491   10497       2   10482   10485      14   10482
+   10488      14   10473   10482       6   10464   10473       5   10458   10464
+       5   10458   10491       6   10452   10458      11   10542   10545       1
+   10542   10548       2   10530   10536      26   10524   10530      28   10521
+   10524      29   10518   10521      30   10518   10536      31   10509   10518
+      32   10503   10509       5   10503   10542       6   10497   10503      11
+   10599   10602       1   10599   10605       2   10569   10575       5   10569
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+   10605   10611      11   10695   10698       1   10695   10701       2   10680
+   10689      13   10674   10680       5   10674   10695       6   10668   10674
+      11   10746   10749       1   10746   10752       2   10731   10734      15
+   10722   10731      15   10713   10722       5   10707   10713       5   10707
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+   10764   10773       5   10758   10764       5   10758   10812       6   10752
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+   10911   10914       1   10911   10917       2   10890   10899       8   10881
+   10890       5   10872   10881       5   10863   10872       5   10857   10863
+       5   10857   10911       6   10851   10857      11   10953   10956       1
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+   10938       6   10923   10929       5   10923   10953       6   10917   10923
+      11   11001   11004       1   11001   11007       2   10971   10977       5
+   10971   10989       5   10965   10971       5   10965   11001       6   10959
+   10965      11   11049   11052       1   11049   11055       2   11019   11025
+       5   11019   11037       5   11013   11019       5   11013   11049       6
+   11007   11013      11   11091   11094       1   11091   11097       2   11085
+   11091       6   11076   11085       5   11067   11076       5   11058   11067
+       5   11055   11058      11   11055   11085      11   11154   11157       1
+   11154   11160       2   11142   11148      17   11133   11136      18   11133
+   11142      19   11127   11133      19   11121   11127      17   11118   11121
+      17   11118   11148      17   11109   11118      20   11103   11109       5
+   11103   11154       6   11097   11103      11   11190   11193       1   11190
+   11196       2   11181   11184      14   11181   11187      14   11172   11181
+       6   11166   11172       5   11166   11190       6   11160   11166      11
+   11247   11250       1   11247   11253       2   11217   11223       5   11217
+   11235       5   11208   11217       5   11202   11208       5   11202   11247
+       6   11196   11202      11   11304   11307       1   11304   11310       2
+   11274   11280       5   11274   11292       5   11265   11274       5   11259
+   11265       5   11259   11304       6   11253   11259      11   11361   11364
+       1   11361   11367       2   11331   11337       5   11331   11349       5
+   11322   11331       5   11316   11322       5   11316   11361       6   11310
+   11316      11   11406   11409       1   11406   11412       2   11397   11400
+      14   11397   11403      14   11388   11397       6   11379   11388       5
+   11373   11379       5   11373   11406       6   11367   11373      11   11457
+   11460       1   11457   11463       2   11442   11445      15   11433   11442
+      15   11424   11433       5   11418   11424       5   11418   11457       6
+   11412   11418      11   11514   11517       1   11514   11520       2   11484
+   11490       5   11484   11502       5   11475   11484       5   11469   11475
+       5   11469   11514       6   11463   11469      11   11550   11553       1
+   11550   11556       2   11541   11544      14   11541   11547      14   11532
+   11541       6   11526   11532       5   11526   11550       6   11520   11526
+      11   11580   11583       1   11580   11586       2   11562   11568       5
+   11562   11580       6   11556   11562      11   11631   11634      14   11631
+   11637      14   11619   11625      26   11613   11619      28   11610   11613
+      29   11607   11610      30   11607   11625      31   11598   11607      32
+   11592   11598       5   11592   11631       6   11586   11592      11
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
+      30      36      39       2      24      18      27       4      21      18
+      24       4      21      18      27       4      15      12      18       6
+      15      12      30       7      12      18      21       8      12      18
+      24       8      12      18      27       8       9       0      12      11
+       6       0       9      12       6       0      12      11       3       0
+       6      12       3       0       9      12       3       0      12      11
+       0      12      15      13      87      93      96       2      81      75
+      84       4      78      75      81       4      78      75      84       4
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+      72       4      60      57      63       8      60      57      75       8
+      57      63      66       8      57      63      69       8      57      63
+      72       8      57      75      78       8      57      75      81       8
+      57      75      84       8      54      48      57       8      51      48
+      54       4      51      48      57       8      48      57      60       8
+      45      42      48      17      45      42      87      18      42      48
+      51       8      42      48      54       8      39      36      42      19
+      36      42      45      20     120     126     129       2     111     105
+     114      23     108     105     111      24     108     105     114      23
+     105     114     117      25     102      99     105      17     102      99
+     120      18      99     105     108      17      99     105     111      17
+      96      93      99      19      93      99     102      20     177     183
+     186       2     171     165     174       4     168     165     171       4
+     168     165     174       4     159     153     162       4     156     153
+     159       4     156     153     162       4     150     147     153       8
+     150     147     165       8     147     153     156       8     147     153
+     159       8     147     153     162       8     147     165     168       8
+     147     165     171       8     147     165     174       8     144     138
+     147       8     141     138     144       4     141     138     147       8
+     138     147     150       8     135     132     138      17     135     132
+     177      18     132     138     141       8     132     138     144       8
+     129     126     132      19     126     132     135      20     219     225
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+     195     201     210       8     195     213     216      25     192     189
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+     186     183     189      19     183     189     192      20     249     255
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+     231     237     246       8     228     225     231      19     225     231
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+     261     267     273       8     258     255     261      19     255     261
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+     321     327     330       2     321     327     333       2     318     312
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+     300     297     303      17     300     297     336      18     297     303
+     306       8     297     303     309       8     294     291     297      19
+     291     297     300      20     387     393     396       2     381     375
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+     372     375     378      31     372     375     381      31     372     375
+     384      31     369     363     372      31     366     363     369      24
+     366     363     372      31     360     354     363       8     357     354
+     360       4     357     354     363       8     354     363     366      17
+     354     363     369      17     351     348     354      17     351     348
+     387      18     348     354     357       8     348     354     360       8
+     345     342     348      19     342     348     351      20     435     441
+     444       2     429     423     432       4     426     423     429       4
+     426     423     432       4     417     411     420       4     414     411
+     417       4     414     411     420       4     408     405     411       8
+     408     405     423       8     405     411     414       8     405     411
+     417       8     405     411     420       8     405     423     426       8
+     405     423     429       8     405     423     432       8     402     399
+     405      17     402     399     435      18     399     405     408       8
+     396     393     399      19     393     399     402      20     468     474
+     477       2     459     453     462      23     456     453     459      24
+     456     453     462      23     453     462     465      25     450     447
+     453      17     450     447     468      18     447     453     456      17
+     447     453     459      17     444     441     447      19     441     447
+     450      20     498     504     507       2     492     486     495       4
+     489     486     492       4     489     486     495       4     483     480
+     486      17     483     480     498      18     480     486     489       8
+     480     486     492       8     480     486     495       8     477     474
+     480      19     474     480     483      20     555     561     564       2
+     549     543     552       4     546     543     549       4     546     543
+     552       4     537     531     540       4     534     531     537       4
+     534     531     540       4     528     525     531       8     528     525
+     543       8     525     531     534       8     525     531     537       8
+     525     531     540       8     525     543     546       8     525     543
+     549       8     525     543     552       8     522     516     525       8
+     519     516     522       4     519     516     525       8     516     525
+     528       8     513     510     516      17     513     510     555      18
+     510     516     519       8     510     516     522       8     507     504
+     510      19     504     510     513      20     612     618     621       2
+     606     600     609       4     603     600     606       4     603     600
+     609       4     594     588     597       4     591     588     594       4
+     591     588     597       4     585     582     588       8     585     582
+     600       8     582     588     591       8     582     588     594       8
+     582     588     597       8     582     600     603       8     582     600
+     606       8     582     600     609       8     579     573     582       8
+     576     573     579       4     576     573     582       8     573     582
+     585       8     570     567     573      17     570     567     612      18
+     567     573     576       8     567     573     579       8     564     561
+     567      19     561     567     570      20     648     654     657       2
+     636     630     639      28     633     630     636       4     633     630
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+     624     630     633       8     624     630     636       8     621     618
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+     672     666     675       4     669     666     672       4     669     666
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+     660     666     669       8     660     666     672       8     660     666
+     675       8     657     654     660      19     654     660     663      20
+     711     705     714      28     708     705     711       4     708     705
+     714      28     702     696     705       8     699     696     702       4
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+     711       8     693     690     696      17     693     690     723      18
+     690     696     699       8     690     696     702       8     687     684
+     690      19     684     690     693      20     762     759     765      18
+     756     750     759       8     753     750     756       4     753     750
+     759       8     750     759     762      17     747     741     750       8
+     744     741     747       4     744     741     750       8     741     750
+     753       8     741     750     756       8     738     732     741      17
+     735     732     738      24     735     732     741      17     732     741
+     744       8     732     741     747       8     729     732     735      20
+     729     732     738      20     729     759     762      20     807     813
+     816       2     804     801     807      18     798     792     801       8
+     795     792     798       4     795     792     801       8     792     801
+     804      17     789     783     792       8     786     783     789       4
+     786     783     792       8     783     792     795       8     783     792
+     798       8     780     774     783      17     777     774     780      24
+     777     774     783      17     774     783     786       8     774     783
+     789       8     771     774     777      20     771     774     780      20
+     771     801     804      20     864     870     873       2     858     852
+     861       4     855     852     858       4     855     852     861       4
+     849     843     852       8     846     843     849       4     846     843
+     852       8     843     852     855       8     843     852     858       8
+     843     852     861       8     837     831     840       4     834     831
+     837       4     834     831     840       4     828     825     831       8
+     828     825     843       8     825     831     834       8     825     831
+     837       8     825     831     840       8     825     843     846       8
+     825     843     849       8     822     819     825      17     822     819
+     864      18     819     825     828       8     816     813     819      19
+     813     819     822      20     921     927     930       2     915     909
+     918       4     912     909     915       4     912     909     918       4
+     903     897     906       4     900     897     903       4     900     897
+     906       4     894     891     897       8     894     891     909       8
+     891     897     900       8     891     897     903       8     891     897
+     906       8     891     909     912       8     891     909     915       8
+     891     909     918       8     888     882     891       8     885     882
+     888       4     885     882     891       8     882     891     894       8
+     879     876     882      17     879     876     921      18     876     882
+     885       8     876     882     888       8     873     870     876      19
+     870     876     879      20     984     990     993       2     975     972
+     978      35     972     978     981      35     963     966     969      37
+     963     972     975      38     960     957     963      38     954     951
+     957      35     951     957     960      35     948     951     954      35
+     948     978     981      35     945     939     948      42     942     939
+     945       4     942     939     948      42     936     933     939      17
+     936     933     984      18     933     939     942       8     933     939
+     945       8     930     927     933      19     927     933     936      20
+    1017    1023    1026       2    1008    1002    1011      23    1005    1002
+    1008      24    1005    1002    1011      23    1002    1011    1014      25
+     999     996    1002      17     999     996    1017      18     996    1002
+    1005      17     996    1002    1008      17     993     990     996      19
+     990     996     999      20    1062    1068    1071       2    1050    1044
+    1053      28    1047    1044    1050       4    1047    1044    1053      28
+    1041    1035    1044       8    1038    1035    1041       4    1038    1035
+    1044       8    1035    1044    1047       8    1035    1044    1050       8
+    1032    1029    1035      17    1032    1029    1062      18    1029    1035
+    1038       8    1029    1035    1041       8    1026    1023    1029      19
+    1023    1029    1032      20    1125    1131    1134       2    1116    1113
+    1119      35    1113    1119    1122      35    1104    1107    1110      37
+    1104    1113    1116      38    1101    1098    1104      38    1095    1092
+    1098      35    1092    1098    1101      35    1089    1092    1095      35
+    1089    1119    1122      35    1086    1080    1089      42    1083    1080
+    1086       4    1083    1080    1089      42    1077    1074    1080      17
+    1077    1074    1125      18    1074    1080    1083       8    1074    1080
+    1086       8    1071    1068    1074      19    1068    1074    1077      20
+    1149    1143    1152      28    1146    1143    1149       4    1146    1143
+    1152      28    1140    1137    1143      17    1140    1137    1161      18
+    1137    1143    1146       8    1137    1143    1149       8    1134    1131
+    1137      19    1131    1137    1140      20    1203    1209    1212       2
+    1200    1197    1203      18    1194    1188    1197       8    1191    1188
+    1194       4    1191    1188    1197       8    1188    1197    1200      17
+    1185    1179    1188       8    1182    1179    1185       4    1182    1179
+    1188       8    1179    1188    1191       8    1179    1188    1194       8
+    1176    1170    1179      17    1173    1170    1176      24    1173    1170
+    1179      17    1170    1179    1182       8    1170    1179    1185       8
+    1167    1170    1173      20    1167    1170    1176      20    1167    1197
+    1200      20    1245    1251    1254       2    1233    1227    1236       4
+    1230    1227    1233       4    1230    1227    1236       4    1224    1221
+    1227      17    1224    1221    1239      23    1221    1227    1230       8
+    1221    1227    1233       8    1221    1227    1236       8    1221    1239
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+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
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+   11634      29   11592   11631   11637      29   11586   11592   11598      21
+   11586   11592   11631      22
+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+      33      30      36      39       1      33      30     -36      39       2
+      30      36      42      45       3      27      18      12      30      10
+      24      18      12      30      10      21      18      12      30      10
+      15      12      18      21      10      15      12      18      24      10
+      15      12      18      27      10      15      12      30      33       3
+      15      12      30      36       3      12      30      36      39       2
+       9       0      12      15      10       9       0      12      18      10
+       9       0      12      30      10       6       0      12      15      10
+       6       0      12      18      10       6       0      12      30      10
+       3       0      12      15      10       3       0      12      18      10
+       3       0      12      30      10       0      12      18      21      10
+       0      12      18      24      10       0      12      18      27      10
+      90      87      93      96       1      90      87     -93      96       2
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+      69      63      57      75      13      66      63      57      75      13
+      63      57      75      78      13      63      57      75      81      13
+      63      57      75      84      13      60      57      63      66      14
+      60      57      63      69      14      60      57      63      72      14
+      60      57      75      78      14      60      57      75      81      14
+      60      57      75      84      14      54      48      42      87      10
+      54      48      57      60      14      54      48      57      63      13
+      54      48      57      75      13      51      48      42      87      10
+      51      48      57      60      14      51      48      57      63      13
+      51      48      57      75      13      48      57      63      66      13
+      48      57      63      69      13      48      57      63      72      13
+      48      57      75      78      13      48      57      75      81      13
+      48      57      75      84      13      45      42      48      51      10
+      45      42      48      54      10      45      42      48      57      10
+      45      42      87      90      15      45      42     -87      90      16
+      45      42      87      93       3      42      48      57      60      13
+      42      87      93      96       2      39      36      42      45       3
+      39      36      42      48       3      39      36      42      87       3
+      36      42      48      51      10      36      42      48      54      10
+     123     120     126     129       1     123     120    -126     129       2
+     120     126     132     135       3     111     105      99     120      10
+     111     105     114     117      23     108     105      99     120      10
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+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
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+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
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+    3877    3874    3875    3876    3875    3876    3877    3876    3877    3877
+       0    3879    3880    3880       0
+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
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+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
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+E   B   E   E   M   E   M   E   M   E   M   E   3   E   E   B   E   B   E   E   
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+3   E   E   3   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   
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+M   E   3   E   3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   M   
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+M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   3   E   
+E   E   S   E   M   E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   3   E   E   3   E   
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+E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   
+M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   E   M   E   M   
+E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   
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+E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   S   E   M   E   M   
+E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   
+M   E   3   E   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   
+E   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   E   3   
+E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   E   B   E   S   E   
+B   E   B   E   M   E   M   E   M   E   3   E   E   3   E   E   B   E   B   E   
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+3   E   E   E   M   E   M   E   M   E   3   E   E   E   M   E   M   E   M   E   
+3   E   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   E   
+3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   
+E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   
+3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   
+3   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   E   
+E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   M   E   M   
+E   M   E   3   E   E   B   E   S   E   B   E   B   E   M   E   M   E   M   E   
+3   E   3   E   E   E   3   E   E   3   E   E   E   M   E   M   E   M   E   3   
+E   E   3   E   E   3   E   E   B   E   B   B   E   E   B   E   E   M   E   M   
+E   M   E   3   E   E   B   E   S   E   B   E   B   E   M   E   M   E   M   E   
+3   E   E   3   E   E   S   3   E   E   E   M   E   M   E   M   E   3   E   E   
+S   E   M   E   M   E   M   E   3   E   E   B   E   B   E   E   M   E   M   E   
+M   E   3   E   E   3   E   E   3   E   E   3   E   E   3   E   E   E   M   E   
+M   E   M   E   E   M   E   M   E   M   E   3   E   E   3   E   E   S   3   E   
+E   E   M   E   M   E   M   E   3   E   E   3   E   E   B   E   E   M   E   M   
+E   M   E   3   E   E   B   E   S   E   B   E   B   E   M   E   M   E   M   E   
+3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   
+E   E   B   B   E   B   E   B   S   E   S   E   S   E   M   E   M   E   M   E   
+3   E   E   S   E   M   E   M   E   M   E   3   E   E   3   E   E   S   3   E   
+E   E   M   E   M   E   M   E   3   E   E   3   E   E   3   E   E   3   E   E   
+3   E   E   E   M   E   M   E   M   E   3   E   E   S   E   M   E   M   E   M   
+E   3   E   E   3   E   E   3   E   E   3   E   E   3   E   E   E   M   E   M   
+E   M   E   3   E   E   B   E   B   E   E   M   E   M   E   M   E   3   E   3   
+E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   3   E   E   E   3   
+E   E   E   M   E   M   3   E   E   3   E   E   B   E   E   M   E   M   E   M   
+E   M   E   3   E   E   B   B   E   B   E   B   S   E   S   E   S   E   M   E   
+M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   3   
+E   3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   
+3   E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   3   
+E   E   E   3   E   E   E   M   E   M   E   M   E   3   E   E   3   E   E   B   
+E   E   M   E   M   E   M   E   3   E   E   3   E   E   S   3   E   E   E   M   
+E   M   E   M   E   3   E   E   3   E   3   E   E   E   3   E   E   E   M   E   
+M   E   M   E   3   E   E   B   E   E   M   E   M   E   M   E   3   E   E   E   
+M   E   BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
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+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+H(N)-modified Bondi radii (mbondi2)                                             
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
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+%FLAG SCREEN                                                                    
+%FORMAT(5E16.8)                                                                 
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+  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
+  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  9.60000000E-01
+  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  7.90000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01
+  7.90000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  7.90000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  7.90000000E-01  8.50000000E-01  7.20000000E-01
+  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01  7.20000000E-01
+  7.90000000E-01  7.20000000E-01  8.50000000E-01  7.90000000E-01  8.50000000E-01
+  7.20000000E-01  8.50000000E-01  7.20000000E-01  8.50000000E-01  8.50000000E-01
author	chemteam
date	Fri, 28 Feb 2020 03:47:10 -0500
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children