commit 31780117541e6b1e8ab8e375b4dd34a9bf68250f
Author: Thomas Gaillard <thomas.gaillard@polytechnique.edu>
Date:   Tue Mar 6 17:42:20 2012 +0100

    correct inconsistencies in [DR]NA_CI.lib

diff --git a/dat/leap/lib/DNA_CI.lib b/dat/leap/lib/DNA_CI.lib
index 0542949..d17791c 100644
--- a/dat/leap/lib/DNA_CI.lib
+++ b/dat/leap/lib/DNA_CI.lib
@@ -2,15 +2,19 @@
  "DA"
  "DA3"
  "DA5"
+ "DAN"
  "DC"
  "DC3"
  "DC5"
+ "DCN"
  "DG"
  "DG3"
  "DG5"
+ "DGN"
  "DT"
  "DT3"
  "DT5"
+ "DTN"
 !entry.DA.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "P" "P" 0 1 131072 1 15 1.165900
  "O1P" "O2" 0 1 131072 2 8 -0.776100
@@ -49,7 +53,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -276,7 +280,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -503,7 +507,7 @@
 !entry.DA5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -683,12 +687,232 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
+!entry.DAN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.442200
+ "O5'" "OH" 0 1 131072 2 8 -0.631800
+ "C5'" "CI" 0 1 131072 3 6 -0.006900
+ "H5'1" "H1" 0 1 131072 4 1 0.075400
+ "H5'2" "H1" 0 1 131072 5 1 0.075400
+ "C4'" "CT" 0 1 131072 6 6 0.162900
+ "H4'" "H1" 0 1 131072 7 1 0.117600
+ "O4'" "OS" 0 1 131072 8 8 -0.369100
+ "C1'" "CT" 0 1 131072 9 6 0.043100
+ "H1'" "H2" 0 1 131072 10 1 0.183800
+ "N9" "N*" 0 1 131072 11 7 -0.026800
+ "C8" "CK" 0 1 131072 12 6 0.160700
+ "H8" "H5" 0 1 131072 13 1 0.187700
+ "N7" "NB" 0 1 131072 14 7 -0.617500
+ "C5" "CB" 0 1 131072 15 6 0.072500
+ "C6" "CA" 0 1 131072 16 6 0.689700
+ "N6" "N2" 0 1 131072 17 7 -0.912300
+ "H61" "H" 0 1 131072 18 1 0.416700
+ "H62" "H" 0 1 131072 19 1 0.416700
+ "N1" "NC" 0 1 131072 20 7 -0.762400
+ "C2" "CQ" 0 1 131072 21 6 0.571600
+ "H2" "H5" 0 1 131072 22 1 0.059800
+ "N3" "NC" 0 1 131072 23 7 -0.741700
+ "C4" "CB" 0 1 131072 24 6 0.380000
+ "C3'" "CT" 0 1 131072 25 6 0.071300
+ "H3'" "H1" 0 1 131072 26 1 0.098500
+ "C2'" "CT" 0 1 131072 27 6 -0.085400
+ "H2'1" "HC" 0 1 131072 28 1 0.071800
+ "H2'2" "HC" 0 1 131072 29 1 0.071800
+ "O3'" "OH" 0 1 131072 30 8 -0.654900
+ "H3T" "HO" 0 1 131072 31 1 0.439600
+!entry.DAN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N9" "N*" 0 -1 0.0
+ "C8" "CK" 0 -1 0.0
+ "H8" "H5" 0 -1 0.0
+ "N7" "NB" 0 -1 0.0
+ "C5" "CB" 0 -1 0.0
+ "C6" "CA" 0 -1 0.0
+ "N6" "N2" 0 -1 0.0
+ "H61" "H" 0 -1 0.0
+ "H62" "H" 0 -1 0.0
+ "N1" "NC" 0 -1 0.0
+ "C2" "CQ" 0 -1 0.0
+ "H2" "H5" 0 -1 0.0
+ "N3" "NC" 0 -1 0.0
+ "C4" "CB" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "HC" 0 -1 0.0
+ "H2'2" "HC" 0 -1 0.0
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.DAN.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DAN.unit.childsequence single int
+ 2
+!entry.DAN.unit.connect array int
+ 0
+ 0
+!entry.DAN.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 25 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 27 1
+ 11 12 1
+ 11 24 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 15 16 1
+ 15 24 1
+ 16 17 1
+ 16 20 1
+ 17 18 1
+ 17 19 1
+ 20 21 1
+ 21 22 1
+ 21 23 1
+ 23 24 1
+ 25 26 1
+ 25 27 1
+ 25 30 1
+ 27 28 1
+ 27 29 1
+ 30 31 1
+!entry.DAN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+ "R" 1 "A" 29
+ "R" 1 "A" 30
+ "R" 1 "A" 31
+!entry.DAN.unit.name single str
+ "DAN"
+!entry.DAN.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413326 3.114689
+ 0.391898 3.029897 3.571783
+ 1.142231 1.170002 3.879666
+ 2.468206 0.737940 4.147081
+ 2.623235 0.684861 5.224694
+ 2.631883 -0.707510 3.706304
+ 2.874744 -1.252950 2.473254
+ 2.981762 -0.611824 1.610754
+ 3.015090 -2.545282 2.486686
+ 2.854438 -2.887092 3.824392
+ 2.890064 -4.114821 4.496265
+ 3.109811 -5.286601 3.884511
+ 3.124377 -6.141797 4.421657
+ 3.260876 -5.314613 2.886265
+ 2.691907 -4.099278 5.821441
+ 2.474289 -2.933294 6.423125
+ 2.312233 -2.898286 7.490323
+ 2.418510 -1.722694 5.899928
+ 2.621154 -1.767152 4.565964
+ 2.575663 2.966930 3.331153
+ 2.881938 3.535803 2.453270
+ 3.424932 1.698850 3.438932
+ 4.177814 1.697080 2.650727
+ 3.917296 1.672219 4.411027
+ 2.785632 3.721376 4.515688
+ 3.677544 4.057879 4.629083
+!entry.DAN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 31 0 0 0 0
+!entry.DAN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "DAN" 1 32 1 "n" 0
+!entry.DAN.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.DAN.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DAN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
 !entry.DC.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "P" "P" 0 1 131072 1 15 1.165900
  "O1P" "O2" 0 1 131072 2 8 -0.776100
  "O2P" "O2" 0 1 131072 3 8 -0.776100
  "O5'" "OS" 0 1 131072 4 8 -0.495400
- "C5'" "CI" 0 1 131073 5 6 -0.006900
+ "C5'" "CI" 0 1 131072 5 6 -0.006900
  "H5'1" "H1" 0 1 131072 6 1 0.075400
  "H5'2" "H1" 0 1 131072 7 1 0.075400
  "C4'" "CT" 0 1 131072 8 6 0.162900
@@ -719,7 +943,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -901,7 +1125,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776100
  "O2P" "O2" 0 1 131072 3 8 -0.776100
  "O5'" "OS" 0 1 131072 4 8 -0.495400
- "C5'" "CI" 0 1 131073 5 6 -0.006900
+ "C5'" "CI" 0 1 131072 5 6 -0.006900
  "H5'1" "H1" 0 1 131072 6 1 0.075400
  "H5'2" "H1" 0 1 131072 7 1 0.075400
  "C4'" "CT" 0 1 131072 8 6 0.162900
@@ -933,7 +1157,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1077,16 +1301,217 @@
  "DC3" 1 32 1 "n" 0
 !entry.DC3.unit.residuesPdbSequenceNumber array int
  0
-!entry.DC3.unit.solventcap array dbl
+!entry.DC3.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DC3.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.DC5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.442200
+ "O5'" "OH" 0 1 131072 2 8 -0.631800
+ "C5'" "CI" 0 1 131072 3 6 -0.006900
+ "H5'1" "H1" 0 1 131072 4 1 0.075400
+ "H5'2" "H1" 0 1 131072 5 1 0.075400
+ "C4'" "CT" 0 1 131072 6 6 0.162900
+ "H4'" "H1" 0 1 131072 7 1 0.117600
+ "O4'" "OS" 0 1 131072 8 8 -0.369100
+ "C1'" "CT" 0 1 131072 9 6 -0.011600
+ "H1'" "H2" 0 1 131072 10 1 0.196300
+ "N1" "N*" 0 1 131072 11 7 -0.033900
+ "C6" "CM" 0 1 131072 12 6 -0.018300
+ "H6" "H4" 0 1 131072 13 1 0.229300
+ "C5" "CM" 0 1 131072 14 6 -0.522200
+ "H5" "HA" 0 1 131072 15 1 0.186300
+ "C4" "CA" 0 1 131072 16 6 0.843900
+ "N4" "N2" 0 1 131072 17 7 -0.977300
+ "H41" "H" 0 1 131072 18 1 0.431400
+ "H42" "H" 0 1 131072 19 1 0.431400
+ "N3" "NC" 0 1 131072 20 7 -0.774800
+ "C2" "C" 0 1 131072 21 6 0.795900
+ "O2" "O" 0 1 131072 22 8 -0.654800
+ "C3'" "CT" 0 1 131072 23 6 0.071300
+ "H3'" "H1" 0 1 131072 24 1 0.098500
+ "C2'" "CT" 0 1 131072 25 6 -0.085400
+ "H2'1" "HC" 0 1 131072 26 1 0.071800
+ "H2'2" "HC" 0 1 131072 27 1 0.071800
+ "O3'" "OS" 0 1 131072 28 8 -0.523200
+!entry.DC5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N1" "N*" 0 -1 0.0
+ "C6" "CM" 0 -1 0.0
+ "H6" "H4" 0 -1 0.0
+ "C5" "CM" 0 -1 0.0
+ "H5" "HA" 0 -1 0.0
+ "C4" "CA" 0 -1 0.0
+ "N4" "N2" 0 -1 0.0
+ "H41" "H" 0 -1 0.0
+ "H42" "H" 0 -1 0.0
+ "N3" "NC" 0 -1 0.0
+ "C2" "C" 0 -1 0.0
+ "O2" "O" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "HC" 0 -1 0.0
+ "H2'2" "HC" 0 -1 0.0
+ "O3'" "OS" 0 -1 0.0
+!entry.DC5.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DC5.unit.childsequence single int
+ 2
+!entry.DC5.unit.connect array int
+ 0
+ 28
+!entry.DC5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 23 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 25 1
+ 11 12 1
+ 11 21 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 20 1
+ 17 18 1
+ 17 19 1
+ 20 21 1
+ 21 22 1
+ 23 24 1
+ 23 25 1
+ 23 28 1
+ 25 26 1
+ 25 27 1
+!entry.DC5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+!entry.DC5.unit.name single str
+ "DC5"
+!entry.DC5.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413322 3.114690
+ 0.391898 3.029893 3.571785
+ 1.142228 1.169997 3.879664
+ 2.468203 0.737932 4.147079
+ 2.623230 0.684850 5.224692
+ 2.591677 -0.679109 3.703402
+ 2.814056 -0.989712 2.398154
+ 2.904093 -0.203076 1.663650
+ 2.926421 -2.283845 1.995422
+ 3.104661 -2.514239 0.945065
+ 2.799912 -3.288859 3.004800
+ 2.898406 -4.565468 2.683913
+ 2.803314 -5.244631 3.425395
+ 3.063322 -4.838270 1.725539
+ 2.582461 -2.976084 4.279079
+ 2.473124 -1.675589 4.661648
+ 2.270624 -1.344208 5.839264
+ 2.575663 2.966923 3.331156
+ 2.881940 3.535798 2.453275
+ 3.424930 1.698842 3.438933
+ 4.177812 1.697074 2.650729
+ 3.917293 1.672208 4.411028
+ 2.785632 3.721367 4.515693
+!entry.DC5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 28 0 0 0 0
+!entry.DC5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "DC5" 1 29 1 "n" 0
+!entry.DC5.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.DC5.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.DC3.unit.velocities table  dbl x  dbl y  dbl z
- 0.0 0.0 0.0
- 0.0 0.0 0.0
- 0.0 0.0 0.0
+!entry.DC5.unit.velocities table  dbl x  dbl y  dbl z
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -1115,10 +1540,10 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
-!entry.DC5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+!entry.DCN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "H5T" "HO" 0 1 131072 1 1 0.442200
  "O5'" "OH" 0 1 131072 2 8 -0.631800
- "C5'" "CI" 0 1 131073 3 6 -0.006900
+ "C5'" "CI" 0 1 131072 3 6 -0.006900
  "H5'1" "H1" 0 1 131072 4 1 0.075400
  "H5'2" "H1" 0 1 131072 5 1 0.075400
  "C4'" "CT" 0 1 131072 6 6 0.162900
@@ -1143,11 +1568,12 @@
  "C2'" "CT" 0 1 131072 25 6 -0.085400
  "H2'1" "HC" 0 1 131072 26 1 0.071800
  "H2'2" "HC" 0 1 131072 27 1 0.071800
- "O3'" "OS" 0 1 131072 28 8 -0.523200
-!entry.DC5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O3'" "OH" 0 1 131072 28 8 -0.654900
+ "H3T" "HO" 0 1 131072 29 1 0.439600
+!entry.DCN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1172,19 +1598,20 @@
  "C2'" "CT" 0 -1 0.0
  "H2'1" "HC" 0 -1 0.0
  "H2'2" "HC" 0 -1 0.0
- "O3'" "OS" 0 -1 0.0
-!entry.DC5.unit.boundbox array dbl
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.DCN.unit.boundbox array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.DC5.unit.childsequence single int
+!entry.DCN.unit.childsequence single int
  2
-!entry.DC5.unit.connect array int
+!entry.DCN.unit.connect array int
  0
- 28
-!entry.DC5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 0
+!entry.DCN.unit.connectivity table  int atom1x  int atom2x  int flags
  1 2 1
  2 3 1
  3 4 1
@@ -1214,7 +1641,8 @@
  23 28 1
  25 26 1
  25 27 1
-!entry.DC5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ 28 29 1
+!entry.DCN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
  "U" 0 "R" 1
  "R" 1 "A" 1
  "R" 1 "A" 2
@@ -1244,9 +1672,10 @@
  "R" 1 "A" 26
  "R" 1 "A" 27
  "R" 1 "A" 28
-!entry.DC5.unit.name single str
- "DC5"
-!entry.DC5.unit.positions table  dbl x  dbl y  dbl z
+ "R" 1 "A" 29
+!entry.DCN.unit.name single str
+ "DCN"
+!entry.DCN.unit.positions table  dbl x  dbl y  dbl z
  1.866026 1.500000 -1.166025E-06
  1.958076 1.721055 0.929655
  0.788438 2.110876 1.673689
@@ -1275,19 +1704,21 @@
  4.177812 1.697074 2.650729
  3.917293 1.672208 4.411028
  2.785632 3.721367 4.515693
-!entry.DC5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
- 1 28 0 0 0 0
-!entry.DC5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
- "DC5" 1 29 1 "n" 0
-!entry.DC5.unit.residuesPdbSequenceNumber array int
+ 3.677545 4.057868 4.629089
+!entry.DCN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 29 0 0 0 0
+!entry.DCN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "DCN" 1 30 1 "n" 0
+!entry.DCN.unit.residuesPdbSequenceNumber array int
  0
-!entry.DC5.unit.solventcap array dbl
+!entry.DCN.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.DC5.unit.velocities table  dbl x  dbl y  dbl z
+!entry.DCN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -1321,7 +1752,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776100
  "O2P" "O2" 0 1 131072 3 8 -0.776100
  "O5'" "OS" 0 1 131072 4 8 -0.495400
- "C5'" "CI" 0 1 131073 5 6 -0.006900
+ "C5'" "CI" 0 1 131072 5 6 -0.006900
  "H5'1" "H1" 0 1 131072 6 1 0.075400
  "H5'2" "H1" 0 1 131072 7 1 0.075400
  "C4'" "CT" 0 1 131072 8 6 0.162900
@@ -1355,7 +1786,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1553,7 +1984,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776100
  "O2P" "O2" 0 1 131072 3 8 -0.776100
  "O5'" "OS" 0 1 131072 4 8 -0.495400
- "C5'" "CI" 0 1 131073 5 6 -0.006900
+ "C5'" "CI" 0 1 131072 5 6 -0.006900
  "H5'1" "H1" 0 1 131072 6 1 0.075400
  "H5'2" "H1" 0 1 131072 7 1 0.075400
  "C4'" "CT" 0 1 131072 8 6 0.162900
@@ -1588,7 +2019,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1745,16 +2176,236 @@
  "DG3" 1 35 1 "n" 0
 !entry.DG3.unit.residuesPdbSequenceNumber array int
  0
-!entry.DG3.unit.solventcap array dbl
+!entry.DG3.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DG3.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.DG5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.442200
+ "O5'" "OH" 0 1 131072 2 8 -0.631800
+ "C5'" "CI" 0 1 131072 3 6 -0.006900
+ "H5'1" "H1" 0 1 131072 4 1 0.075400
+ "H5'2" "H1" 0 1 131072 5 1 0.075400
+ "C4'" "CT" 0 1 131072 6 6 0.162900
+ "H4'" "H1" 0 1 131072 7 1 0.117600
+ "O4'" "OS" 0 1 131072 8 8 -0.369100
+ "C1'" "CT" 0 1 131072 9 6 0.035800
+ "H1'" "H2" 0 1 131072 10 1 0.174600
+ "N9" "N*" 0 1 131072 11 7 0.057700
+ "C8" "CK" 0 1 131072 12 6 0.073600
+ "H8" "H5" 0 1 131072 13 1 0.199700
+ "N7" "NB" 0 1 131072 14 7 -0.572500
+ "C5" "CB" 0 1 131072 15 6 0.199100
+ "C6" "C" 0 1 131072 16 6 0.491800
+ "O6" "O" 0 1 131072 17 8 -0.569900
+ "N1" "NA" 0 1 131072 18 7 -0.505300
+ "H1" "H" 0 1 131072 19 1 0.352000
+ "C2" "CA" 0 1 131072 20 6 0.743200
+ "N2" "N2" 0 1 131072 21 7 -0.923000
+ "H21" "H" 0 1 131072 22 1 0.423500
+ "H22" "H" 0 1 131072 23 1 0.423500
+ "N3" "NC" 0 1 131072 24 7 -0.663600
+ "C4" "CB" 0 1 131072 25 6 0.181400
+ "C3'" "CT" 0 1 131072 26 6 0.071300
+ "H3'" "H1" 0 1 131072 27 1 0.098500
+ "C2'" "CT" 0 1 131072 28 6 -0.085400
+ "H2'1" "HC" 0 1 131072 29 1 0.071800
+ "H2'2" "HC" 0 1 131072 30 1 0.071800
+ "O3'" "OS" 0 1 131072 31 8 -0.523200
+!entry.DG5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N9" "N*" 0 -1 0.0
+ "C8" "CK" 0 -1 0.0
+ "H8" "H5" 0 -1 0.0
+ "N7" "NB" 0 -1 0.0
+ "C5" "CB" 0 -1 0.0
+ "C6" "C" 0 -1 0.0
+ "O6" "O" 0 -1 0.0
+ "N1" "NA" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "C2" "CA" 0 -1 0.0
+ "N2" "N2" 0 -1 0.0
+ "H21" "H" 0 -1 0.0
+ "H22" "H" 0 -1 0.0
+ "N3" "NC" 0 -1 0.0
+ "C4" "CB" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "HC" 0 -1 0.0
+ "H2'2" "HC" 0 -1 0.0
+ "O3'" "OS" 0 -1 0.0
+!entry.DG5.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DG5.unit.childsequence single int
+ 2
+!entry.DG5.unit.connect array int
+ 0
+ 31
+!entry.DG5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 26 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 28 1
+ 11 12 1
+ 11 25 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 15 16 1
+ 15 25 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+ 20 24 1
+ 21 22 1
+ 21 23 1
+ 24 25 1
+ 26 27 1
+ 26 28 1
+ 26 31 1
+ 28 29 1
+ 28 30 1
+!entry.DG5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+ "R" 1 "A" 29
+ "R" 1 "A" 30
+ "R" 1 "A" 31
+!entry.DG5.unit.name single str
+ "DG5"
+!entry.DG5.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413322 3.114690
+ 0.391898 3.029893 3.571785
+ 1.142228 1.169997 3.879664
+ 2.468203 0.737932 4.147079
+ 2.623230 0.684850 5.224692
+ 2.590683 -0.679099 3.703095
+ 2.813129 -1.180191 2.436673
+ 2.923923 -0.505431 1.600717
+ 2.866570 -2.487996 2.382915
+ 2.666619 -2.884785 3.699987
+ 2.618174 -4.183247 4.272741
+ 2.745116 -5.274679 3.719964
+ 2.392360 -4.124070 5.653142
+ 2.340247 -4.991530 6.147911
+ 2.235990 -2.964893 6.385439
+ 2.027970 -3.123384 7.699672
+ 1.962798 -3.996108 8.203861
+ 1.903763 -2.280230 8.241672
+ 2.283792 -1.749405 5.847662
+ 2.502700 -1.789344 4.505990
+ 2.575663 2.966923 3.331156
+ 2.881940 3.535798 2.453275
+ 3.424930 1.698842 3.438933
+ 4.177812 1.697074 2.650729
+ 3.917293 1.672208 4.411028
+ 2.785632 3.721367 4.515693
+!entry.DG5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 31 0 0 0 0
+!entry.DG5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "DG5" 1 32 1 "n" 0
+!entry.DG5.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.DG5.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.DG3.unit.velocities table  dbl x  dbl y  dbl z
- 0.0 0.0 0.0
- 0.0 0.0 0.0
- 0.0 0.0 0.0
+!entry.DG5.unit.velocities table  dbl x  dbl y  dbl z
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -1786,10 +2437,10 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
-!entry.DG5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+!entry.DGN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "H5T" "HO" 0 1 131072 1 1 0.442200
  "O5'" "OH" 0 1 131072 2 8 -0.631800
- "C5'" "CI" 0 1 131073 3 6 -0.006900
+ "C5'" "CI" 0 1 131072 3 6 -0.006900
  "H5'1" "H1" 0 1 131072 4 1 0.075400
  "H5'2" "H1" 0 1 131072 5 1 0.075400
  "C4'" "CT" 0 1 131072 6 6 0.162900
@@ -1817,11 +2468,12 @@
  "C2'" "CT" 0 1 131072 28 6 -0.085400
  "H2'1" "HC" 0 1 131072 29 1 0.071800
  "H2'2" "HC" 0 1 131072 30 1 0.071800
- "O3'" "OS" 0 1 131072 31 8 -0.523200
-!entry.DG5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O3'" "OH" 0 1 131072 31 8 -0.654900
+ "H3T" "HO" 0 1 131072 32 1 0.439600
+!entry.DGN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1849,19 +2501,20 @@
  "C2'" "CT" 0 -1 0.0
  "H2'1" "HC" 0 -1 0.0
  "H2'2" "HC" 0 -1 0.0
- "O3'" "OS" 0 -1 0.0
-!entry.DG5.unit.boundbox array dbl
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.DGN.unit.boundbox array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.DG5.unit.childsequence single int
+!entry.DGN.unit.childsequence single int
  2
-!entry.DG5.unit.connect array int
+!entry.DGN.unit.connect array int
  0
- 31
-!entry.DG5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 0
+!entry.DGN.unit.connectivity table  int atom1x  int atom2x  int flags
  1 2 1
  2 3 1
  3 4 1
@@ -1895,7 +2548,8 @@
  26 31 1
  28 29 1
  28 30 1
-!entry.DG5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ 31 32 1
+!entry.DGN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
  "U" 0 "R" 1
  "R" 1 "A" 1
  "R" 1 "A" 2
@@ -1928,9 +2582,10 @@
  "R" 1 "A" 29
  "R" 1 "A" 30
  "R" 1 "A" 31
-!entry.DG5.unit.name single str
- "DG5"
-!entry.DG5.unit.positions table  dbl x  dbl y  dbl z
+ "R" 1 "A" 32
+!entry.DGN.unit.name single str
+ "DGN"
+!entry.DGN.unit.positions table  dbl x  dbl y  dbl z
  1.866026 1.500000 -1.166025E-06
  1.958076 1.721055 0.929655
  0.788438 2.110876 1.673689
@@ -1962,19 +2617,21 @@
  4.177812 1.697074 2.650729
  3.917293 1.672208 4.411028
  2.785632 3.721367 4.515693
-!entry.DG5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
- 1 31 0 0 0 0
-!entry.DG5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
- "DG5" 1 32 1 "n" 0
-!entry.DG5.unit.residuesPdbSequenceNumber array int
+ 3.677545 4.057868 4.629089
+!entry.DGN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 32 0 0 0 0
+!entry.DGN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "DGN" 1 33 1 "n" 0
+!entry.DGN.unit.residuesPdbSequenceNumber array int
  0
-!entry.DG5.unit.solventcap array dbl
+!entry.DGN.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.DG5.unit.velocities table  dbl x  dbl y  dbl z
+!entry.DGN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -2011,7 +2668,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776100
  "O2P" "O2" 0 1 131072 3 8 -0.776100
  "O5'" "OS" 0 1 131072 4 8 -0.495400
- "C5'" "CI" 0 1 131073 5 6 -0.006900
+ "C5'" "CI" 0 1 131072 5 6 -0.006900
  "H5'1" "H1" 0 1 131072 6 1 0.075400
  "H5'2" "H1" 0 1 131072 7 1 0.075400
  "C4'" "CT" 0 1 131072 8 6 0.162900
@@ -2044,7 +2701,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -2236,7 +2893,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776100
  "O2P" "O2" 0 1 131072 3 8 -0.776100
  "O5'" "OS" 0 1 131072 4 8 -0.495400
- "C5'" "CI" 0 1 131073 5 6 -0.006900
+ "C5'" "CI" 0 1 131072 5 6 -0.006900
  "H5'1" "H1" 0 1 131072 6 1 0.075400
  "H5'2" "H1" 0 1 131072 7 1 0.075400
  "C4'" "CT" 0 1 131072 8 6 0.162900
@@ -2270,7 +2927,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -2465,7 +3122,7 @@
 !entry.DT5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "H5T" "HO" 0 1 131072 1 1 0.442200
  "O5'" "OH" 0 1 131072 2 8 -0.631800
- "C5'" "CI" 0 1 131073 3 6 -0.006900
+ "C5'" "CI" 0 1 131072 3 6 -0.006900
  "H5'1" "H1" 0 1 131072 4 1 0.075400
  "H5'2" "H1" 0 1 131072 5 1 0.075400
  "C4'" "CT" 0 1 131072 6 6 0.162900
@@ -2496,7 +3153,7 @@
 !entry.DT5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -2675,3 +3332,222 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
+!entry.DTN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.442200
+ "O5'" "OH" 0 1 131072 2 8 -0.631800
+ "C5'" "CI" 0 1 131072 3 6 -0.006900
+ "H5'1" "H1" 0 1 131072 4 1 0.075400
+ "H5'2" "H1" 0 1 131072 5 1 0.075400
+ "C4'" "CT" 0 1 131072 6 6 0.162900
+ "H4'" "H1" 0 1 131072 7 1 0.117600
+ "O4'" "OS" 0 1 131072 8 8 -0.369100
+ "C1'" "CT" 0 1 131072 9 6 0.068000
+ "H1'" "H2" 0 1 131072 10 1 0.180400
+ "N1" "N*" 0 1 131072 11 7 -0.023900
+ "C6" "CM" 0 1 131072 12 6 -0.220900
+ "H6" "H4" 0 1 131072 13 1 0.260700
+ "C5" "CM" 0 1 131072 14 6 0.002500
+ "C7" "CT" 0 1 131072 15 6 -0.226900
+ "H71" "HC" 0 1 131072 16 1 0.077000
+ "H72" "HC" 0 1 131072 17 1 0.077000
+ "H73" "HC" 0 1 131072 18 1 0.077000
+ "C4" "C" 0 1 131072 19 6 0.519400
+ "O4" "O" 0 1 131072 20 8 -0.556300
+ "N3" "NA" 0 1 131072 21 7 -0.434000
+ "H3" "H" 0 1 131072 22 1 0.342000
+ "C2" "C" 0 1 131072 23 6 0.567700
+ "O2" "O" 0 1 131072 24 8 -0.588100
+ "C3'" "CT" 0 1 131072 25 6 0.071300
+ "H3'" "H1" 0 1 131072 26 1 0.098500
+ "C2'" "CT" 0 1 131072 27 6 -0.085400
+ "H2'1" "HC" 0 1 131072 28 1 0.071800
+ "H2'2" "HC" 0 1 131072 29 1 0.071800
+ "O3'" "OH" 0 1 131072 30 8 -0.654900
+ "H3T" "HO" 0 1 131072 31 1 0.439600
+!entry.DTN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N1" "N*" 0 -1 0.0
+ "C6" "CM" 0 -1 0.0
+ "H6" "H4" 0 -1 0.0
+ "C5" "CM" 0 -1 0.0
+ "C7" "CT" 0 -1 0.0
+ "H71" "HC" 0 -1 0.0
+ "H72" "HC" 0 -1 0.0
+ "H73" "HC" 0 -1 0.0
+ "C4" "C" 0 -1 0.0
+ "O4" "O" 0 -1 0.0
+ "N3" "NA" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "C2" "C" 0 -1 0.0
+ "O2" "O" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "HC" 0 -1 0.0
+ "H2'2" "HC" 0 -1 0.0
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.DTN.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DTN.unit.childsequence single int
+ 2
+!entry.DTN.unit.connect array int
+ 0
+ 0
+!entry.DTN.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 25 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 27 1
+ 11 12 1
+ 11 23 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 14 19 1
+ 15 16 1
+ 15 17 1
+ 15 18 1
+ 19 20 1
+ 19 21 1
+ 21 22 1
+ 21 23 1
+ 23 24 1
+ 25 26 1
+ 25 27 1
+ 25 30 1
+ 27 28 1
+ 27 29 1
+ 30 31 1
+!entry.DTN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+ "R" 1 "A" 29
+ "R" 1 "A" 30
+ "R" 1 "A" 31
+!entry.DTN.unit.name single str
+ "DTN"
+!entry.DTN.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413322 3.114690
+ 0.391898 3.029893 3.571785
+ 1.142228 1.169997 3.879664
+ 2.468203 0.737932 4.147079
+ 2.623230 0.684850 5.224692
+ 2.632954 -0.717027 3.703400
+ 2.875704 -1.078951 2.404560
+ 2.959033 -0.321303 1.639428
+ 3.067013 -2.361006 2.064952
+ 3.333432 -2.767553 0.645889
+ 4.242255 -2.280543 0.292388
+ 3.457936 -3.849201 0.594542
+ 2.493979 -2.468758 0.018083
+ 3.022940 -3.401293 3.059668
+ 3.186163 -4.600921 2.842522
+ 2.773361 -2.946917 4.338595
+ 2.730570 -3.698396 5.126977
+ 2.572586 -1.635486 4.718382
+ 2.357491 -1.330167 5.879810
+ 2.575663 2.966923 3.331156
+ 2.881940 3.535798 2.453275
+ 3.424930 1.698842 3.438933
+ 4.177812 1.697074 2.650729
+ 3.917293 1.672208 4.411028
+ 2.785632 3.721367 4.515693
+ 3.677545 4.057868 4.629089
+!entry.DTN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 31 0 0 0 0
+!entry.DTN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "DTN" 1 32 1 "n" 0
+!entry.DTN.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.DTN.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.DTN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
diff --git a/dat/leap/lib/RNA_CI.lib b/dat/leap/lib/RNA_CI.lib
index 246093b..c59cd9d 100644
--- a/dat/leap/lib/RNA_CI.lib
+++ b/dat/leap/lib/RNA_CI.lib
@@ -2,21 +2,25 @@
  "RA"
  "RA3"
  "RA5"
+ "RAN"
  "RC"
  "RC3"
  "RC5"
+ "RCN"
  "RG"
  "RG3"
  "RG5"
+ "RGN"
  "RU"
  "RU3"
  "RU5"
+ "RUN"
 !entry.RA.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "P" "P" 0 1 131072 1 15 1.166200
  "O1P" "O2" 0 1 131072 2 8 -0.776000
  "O2P" "O2" 0 1 131072 3 8 -0.776000
  "O5'" "OS" 0 1 131072 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
+ "C5'" "CI" 0 1 131072 5 6 0.055800
  "H5'1" "H1" 0 1 131072 6 1 0.067900
  "H5'2" "H1" 0 1 131072 7 1 0.067900
  "C4'" "CT" 0 1 131072 8 6 0.106500
@@ -50,7 +54,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -248,7 +252,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776000
  "O2P" "O2" 0 1 131072 3 8 -0.776000
  "O5'" "OS" 0 1 131072 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
+ "C5'" "CI" 0 1 131072 5 6 0.055800
  "H5'1" "H1" 0 1 131072 6 1 0.067900
  "H5'2" "H1" 0 1 131072 7 1 0.067900
  "C4'" "CT" 0 1 131072 8 6 0.106500
@@ -283,7 +287,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -484,7 +488,7 @@
 !entry.RA5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "H5T" "HO" 0 1 131072 1 1 0.429500
  "O5'" "OH" 0 1 131072 2 8 -0.622300
- "C5'" "CI" 0 1 131073 3 6 0.055800
+ "C5'" "CI" 0 1 131072 3 6 0.055800
  "H5'1" "H1" 0 1 131072 4 1 0.067900
  "H5'2" "H1" 0 1 131072 5 1 0.067900
  "C4'" "CT" 0 1 131072 6 6 0.106500
@@ -516,7 +520,7 @@
 !entry.RA5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -701,12 +705,238 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
+!entry.RAN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.429500
+ "O5'" "OH" 0 1 131072 2 8 -0.622300
+ "C5'" "CI" 0 1 131072 3 6 0.055800
+ "H5'1" "H1" 0 1 131072 4 1 0.067900
+ "H5'2" "H1" 0 1 131072 5 1 0.067900
+ "C4'" "CT" 0 1 131072 6 6 0.106500
+ "H4'" "H1" 0 1 131072 7 1 0.117400
+ "O4'" "OS" 0 1 131072 8 8 -0.354800
+ "C1'" "CT" 0 1 131072 9 6 0.039400
+ "H1'" "H2" 0 1 131072 10 1 0.200700
+ "N9" "N*" 0 1 131072 11 7 -0.025100
+ "C8" "CK" 0 1 131072 12 6 0.200600
+ "H8" "H5" 0 1 131072 13 1 0.155300
+ "N7" "NB" 0 1 131072 14 7 -0.607300
+ "C5" "CB" 0 1 131072 15 6 0.051500
+ "C6" "CA" 0 1 131072 16 6 0.700900
+ "N6" "N2" 0 1 131072 17 7 -0.901900
+ "H61" "H" 0 1 131072 18 1 0.411500
+ "H62" "H" 0 1 131072 19 1 0.411500
+ "N1" "NC" 0 1 131072 20 7 -0.761500
+ "C2" "CQ" 0 1 131072 21 6 0.587500
+ "H2" "H5" 0 1 131072 22 1 0.047300
+ "N3" "NC" 0 1 131072 23 7 -0.699700
+ "C4" "CB" 0 1 131072 24 6 0.305300
+ "C3'" "CT" 0 1 131072 25 6 0.202200
+ "H3'" "H1" 0 1 131072 26 1 0.061500
+ "C2'" "CT" 0 1 131072 27 6 0.067000
+ "H2'1" "H1" 0 1 131072 28 1 0.097200
+ "O2'" "OH" 0 1 131072 29 8 -0.613900
+ "HO'2" "HO" 0 1 131072 30 1 0.418600
+ "O3'" "OH" 0 1 131072 31 8 -0.654100
+ "H3T" "HO" 0 1 131072 32 1 0.437600
+!entry.RAN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N9" "N*" 0 -1 0.0
+ "C8" "CK" 0 -1 0.0
+ "H8" "H5" 0 -1 0.0
+ "N7" "NB" 0 -1 0.0
+ "C5" "CB" 0 -1 0.0
+ "C6" "CA" 0 -1 0.0
+ "N6" "N2" 0 -1 0.0
+ "H61" "H" 0 -1 0.0
+ "H62" "H" 0 -1 0.0
+ "N1" "NC" 0 -1 0.0
+ "C2" "CQ" 0 -1 0.0
+ "H2" "H5" 0 -1 0.0
+ "N3" "NC" 0 -1 0.0
+ "C4" "CB" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "H1" 0 -1 0.0
+ "O2'" "OH" 0 -1 0.0
+ "HO'2" "HO" 0 -1 0.0
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.RAN.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RAN.unit.childsequence single int
+ 2
+!entry.RAN.unit.connect array int
+ 0
+ 0
+!entry.RAN.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 25 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 27 1
+ 11 12 1
+ 11 24 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 15 16 1
+ 15 24 1
+ 16 17 1
+ 16 20 1
+ 17 18 1
+ 17 19 1
+ 20 21 1
+ 21 22 1
+ 21 23 1
+ 23 24 1
+ 25 26 1
+ 25 27 1
+ 25 31 1
+ 27 28 1
+ 27 29 1
+ 29 30 1
+ 31 32 1
+!entry.RAN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+ "R" 1 "A" 29
+ "R" 1 "A" 30
+ "R" 1 "A" 31
+ "R" 1 "A" 32
+!entry.RAN.unit.name single str
+ "RAN"
+!entry.RAN.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413326 3.114689
+ 0.391898 3.029897 3.571783
+ 1.142231 1.170002 3.879666
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+ 2.631883 -0.707510 3.706304
+ 2.874744 -1.252950 2.473254
+ 2.981762 -0.611824 1.610754
+ 3.015090 -2.545282 2.486686
+ 2.854438 -2.887092 3.824392
+ 2.890064 -4.114821 4.496265
+ 3.109811 -5.286601 3.884511
+ 3.124377 -6.141797 4.421657
+ 3.260876 -5.314613 2.886265
+ 2.691907 -4.099278 5.821441
+ 2.474289 -2.933294 6.423125
+ 2.312233 -2.898286 7.490323
+ 2.418510 -1.722694 5.899928
+ 2.621154 -1.767152 4.565964
+ 2.575663 2.966930 3.331153
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+ 3.424932 1.698850 3.438932
+ 4.177814 1.697080 2.650727
+ 4.070877 1.663912 4.714249
+ 4.591411 0.857807 4.743237
+ 2.785632 3.721376 4.515688
+ 3.677544 4.057879 4.629083
+!entry.RAN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 32 0 0 0 0
+!entry.RAN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "RAN" 1 33 1 "n" 0
+!entry.RAN.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.RAN.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RAN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
 !entry.RC.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "P" "P" 0 1 131072 1 15 1.166200
  "O1P" "O2" 0 1 131072 2 8 -0.776000
  "O2P" "O2" 0 1 131072 3 8 -0.776000
  "O5'" "OS" 0 1 131072 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
+ "C5'" "CI" 0 1 131072 5 6 0.055800
  "H5'1" "H1" 0 1 131072 6 1 0.067900
  "H5'2" "H1" 0 1 131072 7 1 0.067900
  "C4'" "CT" 0 1 131072 8 6 0.106500
@@ -738,7 +968,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -925,7 +1155,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776000
  "O2P" "O2" 0 1 131072 3 8 -0.776000
  "O5'" "OS" 0 1 131072 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
+ "C5'" "CI" 0 1 131072 5 6 0.055800
  "H5'1" "H1" 0 1 131072 6 1 0.067900
  "H5'2" "H1" 0 1 131072 7 1 0.067900
  "C4'" "CT" 0 1 131072 8 6 0.106500
@@ -958,7 +1188,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1106,16 +1336,223 @@
  "RC3" 1 33 1 "n" 0
 !entry.RC3.unit.residuesPdbSequenceNumber array int
  0
-!entry.RC3.unit.solventcap array dbl
+!entry.RC3.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RC3.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.RC5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.429500
+ "O5'" "OH" 0 1 131072 2 8 -0.622300
+ "C5'" "CI" 0 1 131072 3 6 0.055800
+ "H5'1" "H1" 0 1 131072 4 1 0.067900
+ "H5'2" "H1" 0 1 131072 5 1 0.067900
+ "C4'" "CT" 0 1 131072 6 6 0.106500
+ "H4'" "H1" 0 1 131072 7 1 0.117400
+ "O4'" "OS" 0 1 131072 8 8 -0.354800
+ "C1'" "CT" 0 1 131072 9 6 0.006600
+ "H1'" "H2" 0 1 131072 10 1 0.202900
+ "N1" "N*" 0 1 131072 11 7 -0.048400
+ "C6" "CM" 0 1 131072 12 6 0.005300
+ "H6" "H4" 0 1 131072 13 1 0.195800
+ "C5" "CM" 0 1 131072 14 6 -0.521500
+ "H5" "HA" 0 1 131072 15 1 0.192800
+ "C4" "CA" 0 1 131072 16 6 0.818500
+ "N4" "N2" 0 1 131072 17 7 -0.953000
+ "H41" "H" 0 1 131072 18 1 0.423400
+ "H42" "H" 0 1 131072 19 1 0.423400
+ "N3" "NC" 0 1 131072 20 7 -0.758400
+ "C2" "C" 0 1 131072 21 6 0.753800
+ "O2" "O" 0 1 131072 22 8 -0.625200
+ "C3'" "CT" 0 1 131072 23 6 0.202200
+ "H3'" "H1" 0 1 131072 24 1 0.061500
+ "C2'" "CT" 0 1 131072 25 6 0.067000
+ "H2'1" "H1" 0 1 131072 26 1 0.097200
+ "O2'" "OH" 0 1 131072 27 8 -0.613900
+ "HO'2" "HO" 0 1 131072 28 1 0.418600
+ "O3'" "OS" 0 1 131072 29 8 -0.524600
+!entry.RC5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N1" "N*" 0 -1 0.0
+ "C6" "CM" 0 -1 0.0
+ "H6" "H4" 0 -1 0.0
+ "C5" "CM" 0 -1 0.0
+ "H5" "HA" 0 -1 0.0
+ "C4" "CA" 0 -1 0.0
+ "N4" "N2" 0 -1 0.0
+ "H41" "H" 0 -1 0.0
+ "H42" "H" 0 -1 0.0
+ "N3" "NC" 0 -1 0.0
+ "C2" "C" 0 -1 0.0
+ "O2" "O" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "H1" 0 -1 0.0
+ "O2'" "OH" 0 -1 0.0
+ "HO'2" "HO" 0 -1 0.0
+ "O3'" "OS" 0 -1 0.0
+!entry.RC5.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RC5.unit.childsequence single int
+ 2
+!entry.RC5.unit.connect array int
+ 0
+ 29
+!entry.RC5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 23 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 25 1
+ 11 12 1
+ 11 21 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 20 1
+ 17 18 1
+ 17 19 1
+ 20 21 1
+ 21 22 1
+ 23 24 1
+ 23 25 1
+ 23 29 1
+ 25 26 1
+ 25 27 1
+ 27 28 1
+!entry.RC5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+ "R" 1 "A" 29
+!entry.RC5.unit.name single str
+ "RC5"
+!entry.RC5.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413322 3.114690
+ 0.391898 3.029893 3.571785
+ 1.142228 1.169997 3.879664
+ 2.468203 0.737932 4.147079
+ 2.623230 0.684850 5.224692
+ 2.591677 -0.679109 3.703402
+ 2.814056 -0.989712 2.398154
+ 2.904093 -0.203076 1.663650
+ 2.926421 -2.283845 1.995422
+ 3.104661 -2.514239 0.945065
+ 2.799912 -3.288859 3.004800
+ 2.898406 -4.565468 2.683913
+ 2.803314 -5.244631 3.425395
+ 3.063322 -4.838270 1.725539
+ 2.582461 -2.976084 4.279079
+ 2.473124 -1.675589 4.661648
+ 2.270624 -1.344208 5.839264
+ 2.575663 2.966923 3.331156
+ 2.881940 3.535798 2.453275
+ 3.424930 1.698842 3.438933
+ 4.177812 1.697074 2.650729
+ 4.070875 1.663901 4.714250
+ 4.591407 0.857795 4.743237
+ 2.785632 3.721367 4.515693
+!entry.RC5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 29 0 0 0 0
+!entry.RC5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "RC5" 1 30 1 "n" 0
+!entry.RC5.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.RC5.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.RC3.unit.velocities table  dbl x  dbl y  dbl z
- 0.0 0.0 0.0
- 0.0 0.0 0.0
- 0.0 0.0 0.0
+!entry.RC5.unit.velocities table  dbl x  dbl y  dbl z
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -1145,10 +1582,10 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
-!entry.RC5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+!entry.RCN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "H5T" "HO" 0 1 131072 1 1 0.429500
  "O5'" "OH" 0 1 131072 2 8 -0.622300
- "C5'" "CI" 0 1 131073 3 6 0.055800
+ "C5'" "CI" 0 1 131072 3 6 0.055800
  "H5'1" "H1" 0 1 131072 4 1 0.067900
  "H5'2" "H1" 0 1 131072 5 1 0.067900
  "C4'" "CT" 0 1 131072 6 6 0.106500
@@ -1174,11 +1611,12 @@
  "H2'1" "H1" 0 1 131072 26 1 0.097200
  "O2'" "OH" 0 1 131072 27 8 -0.613900
  "HO'2" "HO" 0 1 131072 28 1 0.418600
- "O3'" "OS" 0 1 131072 29 8 -0.524600
-!entry.RC5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O3'" "OH" 0 1 131072 29 8 -0.654100
+ "H3T" "HO" 0 1 131072 30 1 0.437600
+!entry.RCN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1204,19 +1642,20 @@
  "H2'1" "H1" 0 -1 0.0
  "O2'" "OH" 0 -1 0.0
  "HO'2" "HO" 0 -1 0.0
- "O3'" "OS" 0 -1 0.0
-!entry.RC5.unit.boundbox array dbl
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.RCN.unit.boundbox array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.RC5.unit.childsequence single int
+!entry.RCN.unit.childsequence single int
  2
-!entry.RC5.unit.connect array int
+!entry.RCN.unit.connect array int
  0
- 29
-!entry.RC5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 0
+!entry.RCN.unit.connectivity table  int atom1x  int atom2x  int flags
  1 2 1
  2 3 1
  3 4 1
@@ -1247,7 +1686,8 @@
  25 26 1
  25 27 1
  27 28 1
-!entry.RC5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ 29 30 1
+!entry.RCN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
  "U" 0 "R" 1
  "R" 1 "A" 1
  "R" 1 "A" 2
@@ -1278,9 +1718,10 @@
  "R" 1 "A" 27
  "R" 1 "A" 28
  "R" 1 "A" 29
-!entry.RC5.unit.name single str
- "RC5"
-!entry.RC5.unit.positions table  dbl x  dbl y  dbl z
+ "R" 1 "A" 30
+!entry.RCN.unit.name single str
+ "RCN"
+!entry.RCN.unit.positions table  dbl x  dbl y  dbl z
  1.866026 1.500000 -1.166025E-06
  1.958076 1.721055 0.929655
  0.788438 2.110876 1.673689
@@ -1310,19 +1751,21 @@
  4.070875 1.663901 4.714250
  4.591407 0.857795 4.743237
  2.785632 3.721367 4.515693
-!entry.RC5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
- 1 29 0 0 0 0
-!entry.RC5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
- "RC5" 1 30 1 "n" 0
-!entry.RC5.unit.residuesPdbSequenceNumber array int
+ 3.677545 4.057868 4.629089
+!entry.RCN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 30 0 0 0 0
+!entry.RCN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "RCN" 1 31 1 "n" 0
+!entry.RCN.unit.residuesPdbSequenceNumber array int
  0
-!entry.RC5.unit.solventcap array dbl
+!entry.RCN.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.RC5.unit.velocities table  dbl x  dbl y  dbl z
+!entry.RCN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -1357,7 +1800,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776000
  "O2P" "O2" 0 1 131072 3 8 -0.776000
  "O5'" "OS" 0 1 131072 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
+ "C5'" "CI" 0 1 131072 5 6 0.055800
  "H5'1" "H1" 0 1 131072 6 1 0.067900
  "H5'2" "H1" 0 1 131072 7 1 0.067900
  "C4'" "CT" 0 1 131072 8 6 0.106500
@@ -1392,7 +1835,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1595,9 +2038,9 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776000
  "O2P" "O2" 0 1 131072 3 8 -0.776000
  "O5'" "OS" 0 1 131072 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
+ "C5'" "CI" 0 1 131072 5 6 0.055800
  "H5'1" "H1" 0 1 131072 6 1 0.067900
- "H5'2" "H1" 0 1 131073 7 1 0.067900
+ "H5'2" "H1" 0 1 131072 7 1 0.067900
  "C4'" "CT" 0 1 131072 8 6 0.106500
  "H4'" "H1" 0 1 131072 9 1 0.117400
  "O4'" "OS" 0 1 131072 10 8 -0.354800
@@ -1631,7 +2074,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1792,16 +2235,242 @@
  "RG3" 1 36 1 "n" 0
 !entry.RG3.unit.residuesPdbSequenceNumber array int
  0
-!entry.RG3.unit.solventcap array dbl
+!entry.RG3.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RG3.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.RG5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.429500
+ "O5'" "OH" 0 1 131072 2 8 -0.622300
+ "C5'" "CI" 0 1 131072 3 6 0.055800
+ "H5'1" "H1" 0 1 131072 4 1 0.067900
+ "H5'2" "H1" 0 1 131072 5 1 0.067900
+ "C4'" "CT" 0 1 131072 6 6 0.106500
+ "H4'" "H1" 0 1 131072 7 1 0.117400
+ "O4'" "OS" 0 1 131072 8 8 -0.354800
+ "C1'" "CT" 0 1 131072 9 6 0.019100
+ "H1'" "H2" 0 1 131072 10 1 0.200600
+ "N9" "N*" 0 1 131072 11 7 0.049200
+ "C8" "CK" 0 1 131072 12 6 0.137400
+ "H8" "H5" 0 1 131072 13 1 0.164000
+ "N7" "NB" 0 1 131072 14 7 -0.570900
+ "C5" "CB" 0 1 131072 15 6 0.174400
+ "C6" "C" 0 1 131072 16 6 0.477000
+ "O6" "O" 0 1 131072 17 8 -0.559700
+ "N1" "NA" 0 1 131072 18 7 -0.478700
+ "H1" "H" 0 1 131072 19 1 0.342400
+ "C2" "CA" 0 1 131072 20 6 0.765700
+ "N2" "N2" 0 1 131072 21 7 -0.967200
+ "H21" "H" 0 1 131072 22 1 0.436400
+ "H22" "H" 0 1 131072 23 1 0.436400
+ "N3" "NC" 0 1 131072 24 7 -0.632300
+ "C4" "CB" 0 1 131072 25 6 0.122200
+ "C3'" "CT" 0 1 131072 26 6 0.202200
+ "H3'" "H1" 0 1 131072 27 1 0.061500
+ "C2'" "CT" 0 1 131072 28 6 0.067000
+ "H2'1" "H1" 0 1 131072 29 1 0.097200
+ "O2'" "OH" 0 1 131072 30 8 -0.613900
+ "HO'2" "HO" 0 1 131072 31 1 0.418600
+ "O3'" "OS" 0 1 131072 32 8 -0.524600
+!entry.RG5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N9" "N*" 0 -1 0.0
+ "C8" "CK" 0 -1 0.0
+ "H8" "H5" 0 -1 0.0
+ "N7" "NB" 0 -1 0.0
+ "C5" "CB" 0 -1 0.0
+ "C6" "C" 0 -1 0.0
+ "O6" "O" 0 -1 0.0
+ "N1" "NA" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "C2" "CA" 0 -1 0.0
+ "N2" "N2" 0 -1 0.0
+ "H21" "H" 0 -1 0.0
+ "H22" "H" 0 -1 0.0
+ "N3" "NC" 0 -1 0.0
+ "C4" "CB" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "H1" 0 -1 0.0
+ "O2'" "OH" 0 -1 0.0
+ "HO'2" "HO" 0 -1 0.0
+ "O3'" "OS" 0 -1 0.0
+!entry.RG5.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RG5.unit.childsequence single int
+ 2
+!entry.RG5.unit.connect array int
+ 0
+ 32
+!entry.RG5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 26 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 28 1
+ 11 12 1
+ 11 25 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 15 16 1
+ 15 25 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+ 20 24 1
+ 21 22 1
+ 21 23 1
+ 24 25 1
+ 26 27 1
+ 26 28 1
+ 26 32 1
+ 28 29 1
+ 28 30 1
+ 30 31 1
+!entry.RG5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+ "R" 1 "A" 29
+ "R" 1 "A" 30
+ "R" 1 "A" 31
+ "R" 1 "A" 32
+!entry.RG5.unit.name single str
+ "RG5"
+!entry.RG5.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413322 3.114690
+ 0.391898 3.029893 3.571785
+ 1.142228 1.169997 3.879664
+ 2.468203 0.737932 4.147079
+ 2.623230 0.684850 5.224692
+ 2.590683 -0.679099 3.703095
+ 2.813129 -1.180191 2.436673
+ 2.923923 -0.505431 1.600717
+ 2.866570 -2.487996 2.382915
+ 2.666619 -2.884785 3.699987
+ 2.618174 -4.183247 4.272741
+ 2.745116 -5.274679 3.719964
+ 2.392360 -4.124070 5.653142
+ 2.340247 -4.991530 6.147911
+ 2.235990 -2.964893 6.385439
+ 2.027970 -3.123384 7.699672
+ 1.962798 -3.996108 8.203861
+ 1.903763 -2.280230 8.241672
+ 2.283792 -1.749405 5.847662
+ 2.502700 -1.789344 4.505990
+ 2.575663 2.966923 3.331156
+ 2.881940 3.535798 2.453275
+ 3.424930 1.698842 3.438933
+ 4.177812 1.697074 2.650729
+ 4.070875 1.663901 4.714250
+ 4.591407 0.857795 4.743237
+ 2.785632 3.721367 4.515693
+!entry.RG5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 32 0 0 0 0
+!entry.RG5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "RG5" 1 33 1 "n" 0
+!entry.RG5.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.RG5.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.RG3.unit.velocities table  dbl x  dbl y  dbl z
- 0.0 0.0 0.0
- 0.0 0.0 0.0
- 0.0 0.0 0.0
+!entry.RG5.unit.velocities table  dbl x  dbl y  dbl z
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -1834,10 +2503,10 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
-!entry.RG5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+!entry.RGN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "H5T" "HO" 0 1 131072 1 1 0.429500
  "O5'" "OH" 0 1 131072 2 8 -0.622300
- "C5'" "CI" 0 1 131073 3 6 0.055800
+ "C5'" "CI" 0 1 131072 3 6 0.055800
  "H5'1" "H1" 0 1 131072 4 1 0.067900
  "H5'2" "H1" 0 1 131072 5 1 0.067900
  "C4'" "CT" 0 1 131072 6 6 0.106500
@@ -1866,11 +2535,12 @@
  "H2'1" "H1" 0 1 131072 29 1 0.097200
  "O2'" "OH" 0 1 131072 30 8 -0.613900
  "HO'2" "HO" 0 1 131072 31 1 0.418600
- "O3'" "OS" 0 1 131072 32 8 -0.524600
-!entry.RG5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O3'" "OH" 0 1 131072 32 8 -0.654100
+ "H3T" "HO" 0 1 131072 33 1 0.437600
+!entry.RGN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -1899,19 +2569,20 @@
  "H2'1" "H1" 0 -1 0.0
  "O2'" "OH" 0 -1 0.0
  "HO'2" "HO" 0 -1 0.0
- "O3'" "OS" 0 -1 0.0
-!entry.RG5.unit.boundbox array dbl
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.RGN.unit.boundbox array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.RG5.unit.childsequence single int
+!entry.RGN.unit.childsequence single int
  2
-!entry.RG5.unit.connect array int
+!entry.RGN.unit.connect array int
  0
- 32
-!entry.RG5.unit.connectivity table  int atom1x  int atom2x  int flags
+ 0
+!entry.RGN.unit.connectivity table  int atom1x  int atom2x  int flags
  1 2 1
  2 3 1
  3 4 1
@@ -1946,7 +2617,8 @@
  28 29 1
  28 30 1
  30 31 1
-!entry.RG5.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ 32 33 1
+!entry.RGN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
  "U" 0 "R" 1
  "R" 1 "A" 1
  "R" 1 "A" 2
@@ -1980,9 +2652,10 @@
  "R" 1 "A" 30
  "R" 1 "A" 31
  "R" 1 "A" 32
-!entry.RG5.unit.name single str
- "RG5"
-!entry.RG5.unit.positions table  dbl x  dbl y  dbl z
+ "R" 1 "A" 33
+!entry.RGN.unit.name single str
+ "RGN"
+!entry.RGN.unit.positions table  dbl x  dbl y  dbl z
  1.866026 1.500000 -1.166025E-06
  1.958076 1.721055 0.929655
  0.788438 2.110876 1.673689
@@ -2015,19 +2688,21 @@
  4.070875 1.663901 4.714250
  4.591407 0.857795 4.743237
  2.785632 3.721367 4.515693
-!entry.RG5.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
- 1 32 0 0 0 0
-!entry.RG5.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
- "RG5" 1 33 1 "n" 0
-!entry.RG5.unit.residuesPdbSequenceNumber array int
+ 3.677545 4.057868 4.629089
+!entry.RGN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 33 0 0 0 0
+!entry.RGN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "RGN" 1 34 1 "n" 0
+!entry.RGN.unit.residuesPdbSequenceNumber array int
  0
-!entry.RG5.unit.solventcap array dbl
+!entry.RGN.unit.solventcap array dbl
  -1.000000
  0.0
  0.0
  0.0
  0.0
-!entry.RG5.unit.velocities table  dbl x  dbl y  dbl z
+!entry.RGN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
@@ -2061,42 +2736,42 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
 !entry.RU.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
- "P" "P" 0 1 131073 1 15 1.166200
- "O1P" "O2" 0 1 131073 2 8 -0.776000
- "O2P" "O2" 0 1 131073 3 8 -0.776000
- "O5'" "OS" 0 1 131073 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
- "H5'1" "H1" 0 1 131073 6 1 0.067900
- "H5'2" "H1" 0 1 131073 7 1 0.067900
- "C4'" "CT" 0 1 131073 8 6 0.106500
- "H4'" "H1" 0 1 131073 9 1 0.117400
- "O4'" "OS" 0 1 131073 10 8 -0.354800
- "C1'" "CT" 0 1 131073 11 6 0.067400
- "H1'" "H2" 0 1 131073 12 1 0.182400
- "N1" "N*" 0 1 131073 13 7 0.041800
- "C6" "CM" 0 1 131073 14 6 -0.112600
- "H6" "H4" 0 1 131073 15 1 0.218800
- "C5" "CM" 0 1 131073 16 6 -0.363500
- "H5" "HA" 0 1 131073 17 1 0.181100
- "C4" "C" 0 1 131073 18 6 0.595200
- "O4" "O" 0 1 131073 19 8 -0.576100
- "N3" "NA" 0 1 131073 20 7 -0.354900
- "H3" "H" 0 1 131073 21 1 0.315400
- "C2" "C" 0 1 131073 22 6 0.468700
- "O2" "O" 0 1 131073 23 8 -0.547700
- "C3'" "CT" 0 1 131073 24 6 0.202200
- "H3'" "H1" 0 1 131073 25 1 0.061500
- "C2'" "CT" 0 1 131073 26 6 0.067000
- "H2'1" "H1" 0 1 131073 27 1 0.097200
- "O2'" "OH" 0 1 131073 28 8 -0.613900
- "HO'2" "HO" 0 1 131073 29 1 0.418600
- "O3'" "OS" 0 1 131073 30 8 -0.524600
+ "P" "P" 0 1 131072 1 15 1.166200
+ "O1P" "O2" 0 1 131072 2 8 -0.776000
+ "O2P" "O2" 0 1 131072 3 8 -0.776000
+ "O5'" "OS" 0 1 131072 4 8 -0.498900
+ "C5'" "CI" 0 1 131072 5 6 0.055800
+ "H5'1" "H1" 0 1 131072 6 1 0.067900
+ "H5'2" "H1" 0 1 131072 7 1 0.067900
+ "C4'" "CT" 0 1 131072 8 6 0.106500
+ "H4'" "H1" 0 1 131072 9 1 0.117400
+ "O4'" "OS" 0 1 131072 10 8 -0.354800
+ "C1'" "CT" 0 1 131072 11 6 0.067400
+ "H1'" "H2" 0 1 131072 12 1 0.182400
+ "N1" "N*" 0 1 131072 13 7 0.041800
+ "C6" "CM" 0 1 131072 14 6 -0.112600
+ "H6" "H4" 0 1 131072 15 1 0.218800
+ "C5" "CM" 0 1 131072 16 6 -0.363500
+ "H5" "HA" 0 1 131072 17 1 0.181100
+ "C4" "C" 0 1 131072 18 6 0.595200
+ "O4" "O" 0 1 131072 19 8 -0.576100
+ "N3" "NA" 0 1 131072 20 7 -0.354900
+ "H3" "H" 0 1 131072 21 1 0.315400
+ "C2" "C" 0 1 131072 22 6 0.468700
+ "O2" "O" 0 1 131072 23 8 -0.547700
+ "C3'" "CT" 0 1 131072 24 6 0.202200
+ "H3'" "H1" 0 1 131072 25 1 0.061500
+ "C2'" "CT" 0 1 131072 26 6 0.067000
+ "H2'1" "H1" 0 1 131072 27 1 0.097200
+ "O2'" "OH" 0 1 131072 28 8 -0.613900
+ "HO'2" "HO" 0 1 131072 29 1 0.418600
+ "O3'" "OS" 0 1 131072 30 8 -0.524600
 !entry.RU.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "P" "P" 0 -1 0.0
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -2278,7 +2953,7 @@
  "O1P" "O2" 0 1 131072 2 8 -0.776000
  "O2P" "O2" 0 1 131072 3 8 -0.776000
  "O5'" "OS" 0 1 131072 4 8 -0.498900
- "C5'" "CI" 0 1 131073 5 6 0.055800
+ "C5'" "CI" 0 1 131072 5 6 0.055800
  "H5'1" "H1" 0 1 131072 6 1 0.067900
  "H5'2" "H1" 0 1 131072 7 1 0.067900
  "C4'" "CT" 0 1 131072 8 6 0.106500
@@ -2310,7 +2985,7 @@
  "O1P" "O2" 0 -1 0.0
  "O2P" "O2" 0 -1 0.0
  "O5'" "OS" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -2495,7 +3170,7 @@
 !entry.RU5.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
  "H5T" "HO" 0 1 131072 1 1 0.429500
  "O5'" "OH" 0 1 131072 2 8 -0.622300
- "C5'" "CI" 0 1 131073 3 6 0.055800
+ "C5'" "CI" 0 1 131072 3 6 0.055800
  "H5'1" "H1" 0 1 131072 4 1 0.067900
  "H5'2" "H1" 0 1 131072 5 1 0.067900
  "C4'" "CT" 0 1 131072 6 6 0.106500
@@ -2524,7 +3199,7 @@
 !entry.RU5.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
  "H5T" "HO" 0 -1 0.0
  "O5'" "OH" 0 -1 0.0
- "C5'" "CT" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
  "H5'1" "H1" 0 -1 0.0
  "H5'2" "H1" 0 -1 0.0
  "C4'" "CT" 0 -1 0.0
@@ -2693,3 +3368,210 @@
  0.0 0.0 0.0
  0.0 0.0 0.0
  0.0 0.0 0.0
+!entry.RUN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "H5T" "HO" 0 1 131072 1 1 0.429500
+ "O5'" "OH" 0 1 131072 2 8 -0.622300
+ "C5'" "CI" 0 1 131072 3 6 0.055800
+ "H5'1" "H1" 0 1 131072 4 1 0.067900
+ "H5'2" "H1" 0 1 131072 5 1 0.067900
+ "C4'" "CT" 0 1 131072 6 6 0.106500
+ "H4'" "H1" 0 1 131072 7 1 0.117400
+ "O4'" "OS" 0 1 131072 8 8 -0.354800
+ "C1'" "CT" 0 1 131072 9 6 0.067400
+ "H1'" "H2" 0 1 131072 10 1 0.182400
+ "N1" "N*" 0 1 131072 11 7 0.041800
+ "C6" "CM" 0 1 131072 12 6 -0.112600
+ "H6" "H4" 0 1 131072 13 1 0.218800
+ "C5" "CM" 0 1 131072 14 6 -0.363500
+ "H5" "HA" 0 1 131072 15 1 0.181100
+ "C4" "C" 0 1 131072 16 6 0.595200
+ "O4" "O" 0 1 131072 17 8 -0.576100
+ "N3" "NA" 0 1 131072 18 7 -0.354900
+ "H3" "H" 0 1 131072 19 1 0.315400
+ "C2" "C" 0 1 131072 20 6 0.468700
+ "O2" "O" 0 1 131072 21 8 -0.547700
+ "C3'" "CT" 0 1 131072 22 6 0.202200
+ "H3'" "H1" 0 1 131072 23 1 0.061500
+ "C2'" "CT" 0 1 131072 24 6 0.067000
+ "H2'1" "H1" 0 1 131072 25 1 0.097200
+ "O2'" "OH" 0 1 131072 26 8 -0.613900
+ "HO'2" "HO" 0 1 131072 27 1 0.418600
+ "O3'" "OH" 0 1 131072 28 8 -0.654100
+ "H3T" "HO" 0 1 131072 29 1 0.437600
+!entry.RUN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "H5T" "HO" 0 -1 0.0
+ "O5'" "OH" 0 -1 0.0
+ "C5'" "CI" 0 -1 0.0
+ "H5'1" "H1" 0 -1 0.0
+ "H5'2" "H1" 0 -1 0.0
+ "C4'" "CT" 0 -1 0.0
+ "H4'" "H1" 0 -1 0.0
+ "O4'" "OS" 0 -1 0.0
+ "C1'" "CT" 0 -1 0.0
+ "H1'" "H2" 0 -1 0.0
+ "N1" "N*" 0 -1 0.0
+ "C6" "CM" 0 -1 0.0
+ "H6" "H4" 0 -1 0.0
+ "C5" "CM" 0 -1 0.0
+ "H5" "HA" 0 -1 0.0
+ "C4" "C" 0 -1 0.0
+ "O4" "O" 0 -1 0.0
+ "N3" "NA" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "C2" "C" 0 -1 0.0
+ "O2" "O" 0 -1 0.0
+ "C3'" "CT" 0 -1 0.0
+ "H3'" "H1" 0 -1 0.0
+ "C2'" "CT" 0 -1 0.0
+ "H2'1" "H1" 0 -1 0.0
+ "O2'" "OH" 0 -1 0.0
+ "HO'2" "HO" 0 -1 0.0
+ "O3'" "OH" 0 -1 0.0
+ "H3T" "HO" 0 -1 0.0
+!entry.RUN.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RUN.unit.childsequence single int
+ 2
+!entry.RUN.unit.connect array int
+ 0
+ 0
+!entry.RUN.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 22 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 24 1
+ 11 12 1
+ 11 20 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+ 22 23 1
+ 22 24 1
+ 22 28 1
+ 24 25 1
+ 24 26 1
+ 26 27 1
+ 28 29 1
+!entry.RUN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+ "R" 1 "A" 28
+ "R" 1 "A" 29
+!entry.RUN.unit.name single str
+ "RUN"
+!entry.RUN.unit.positions table  dbl x  dbl y  dbl z
+ 1.866026 1.500000 -1.166025E-06
+ 1.958076 1.721055 0.929655
+ 0.788438 2.110876 1.673689
+ 0.059609 1.300555 1.656698
+ 0.350939 3.001862 1.223312
+ 1.165852 2.413322 3.114690
+ 0.391898 3.029893 3.571785
+ 1.142228 1.169997 3.879664
+ 2.468203 0.737932 4.147079
+ 2.623230 0.684850 5.224692
+ 2.632954 -0.717027 3.703400
+ 2.875704 -1.078951 2.404560
+ 2.959033 -0.321303 1.639428
+ 3.067013 -2.361006 2.064952
+ 3.258726 -2.626647 1.025346
+ 3.022940 -3.401293 3.059668
+ 3.186163 -4.600921 2.842522
+ 2.773361 -2.946917 4.338595
+ 2.730570 -3.698396 5.126977
+ 2.572586 -1.635486 4.718382
+ 2.357491 -1.330167 5.879810
+ 2.575663 2.966923 3.331156
+ 2.881940 3.535798 2.453275
+ 3.424930 1.698842 3.438933
+ 4.177812 1.697074 2.650729
+ 4.070875 1.663901 4.714250
+ 4.591407 0.857795 4.743237
+ 2.785632 3.721367 4.515693
+ 3.677545 4.057868 4.629089
+!entry.RUN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 29 0 0 0 0
+!entry.RUN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "RUN" 1 30 1 "n" 0
+!entry.RUN.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.RUN.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.RUN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0

