********> bugfix.73 Author: Dave Case, Bill Ross and Robert Bruccoleri Date: 5/24/96 Programs: Cornell et al. force field residue definitions Severity: Mild Problem: 1) Some atoms have wrong positions in the residue definitions. This leads to incorrect placement when the templates are used to build residues from scratch or to replace missing atoms. Adenosine: H61 and H62 are reversed All nucleic acid residues: H5'1, H5'2 are reversed Proline: HB2,HB3 reversed; C not tetrahedral to CA 2) Some atom numbers are 'wrong' in the internal coordinates (these numbers are ignored by amber but may be used by other programs). Fix: Make the following changes to the amber41/dat/ files all_amino94.in all_aminoct94.in all_aminont94.in all_nuc94.in (or get fresh copies from our web site: http://www.amber.ucsf.edu/amber/) then rebuild prep dbase db94.dat and remake leap libraries in amber41/leap/lib/. -------------------------------------------------------------------------------------- *** OLD all_amino94.in --- NEW all_amino94.in *************** *** 660,670 **** 9 HG2 HC E 8 5 4 1.090 109.500 218.000 0.02130 10 HG3 HC E 8 5 4 1.090 109.500 98.000 0.02130 11 CB CT B 8 5 4 1.510 106.000 338.300 -0.00700 ! 12 HB2 HC E 11 8 5 1.090 109.500 136.300 0.02530 ! 13 HB3 HC E 11 8 5 1.090 109.500 256.300 0.02530 14 CA CT M 4 3 2 1.451 120.600 175.200 -0.02660 ! 15 HA H1 E 14 4 3 1.090 109.500 81.100 0.06410 ! 16 C C M 14 4 3 1.522 111.100 0.000 0.58960 17 O O E 16 14 4 1.229 120.500 0.000 -0.57480 LOOP --- 660,670 ---- 9 HG2 HC E 8 5 4 1.090 109.500 218.000 0.02130 10 HG3 HC E 8 5 4 1.090 109.500 98.000 0.02130 11 CB CT B 8 5 4 1.510 106.000 338.300 -0.00700 ! 12 HB2 HC E 11 8 5 1.090 109.500 256.300 0.02530 ! 13 HB3 HC E 11 8 5 1.090 109.500 136.300 0.02530 14 CA CT M 4 3 2 1.451 120.600 175.200 -0.02660 ! 15 HA H1 E 14 4 3 1.090 109.500 60.000 0.06410 ! 16 C C M 14 4 3 1.522 109.500 300.000 0.58960 17 O O E 16 14 4 1.229 120.500 0.000 -0.57480 LOOP -------------------------------------------------------------------------------------- *** OLD all_aminoct94.in --- NEW all_aminoct94.in *************** *** 679,689 **** 9 HG2 HC E 8 5 4 1.090 109.500 218.000 0.01720 10 HG3 HC E 8 5 4 1.090 109.500 98.000 0.01720 11 CB CT B 8 5 4 1.510 106.000 338.300 -0.05430 ! 12 HB2 HC E 11 8 5 1.090 109.500 136.300 0.03810 ! 13 HB3 HC E 11 8 5 1.090 109.500 256.300 0.03810 14 CA CT M 4 3 2 1.451 120.600 175.200 -0.13360 ! 15 HA H1 E 14 4 3 1.090 109.500 81.100 0.07760 ! 16 C C M 14 4 3 1.522 111.100 0.000 0.66310 17 O O2 E 16 14 4 1.229 120.500 0.000 -0.76970 18 OXT O2 E 16 14 4 1.229 120.500 180.000 -0.76970 --- 679,689 ---- 9 HG2 HC E 8 5 4 1.090 109.500 218.000 0.01720 10 HG3 HC E 8 5 4 1.090 109.500 98.000 0.01720 11 CB CT B 8 5 4 1.510 106.000 338.300 -0.05430 ! 12 HB2 HC E 11 8 5 1.090 109.500 256.300 0.03810 ! 13 HB3 HC E 11 8 5 1.090 109.500 136.300 0.03810 14 CA CT M 4 3 2 1.451 120.600 175.200 -0.13360 ! 15 HA H1 E 14 4 3 1.090 109.500 60.000 0.07760 ! 16 C C M 14 4 3 1.522 109.500 300.000 0.66310 17 O O2 E 16 14 4 1.229 120.500 0.000 -0.76970 18 OXT O2 E 16 14 4 1.229 120.500 180.000 -0.76970 -------------------------------------------------------------------------------------- *** OLD all_aminont94.in --- NEW all_aminont94.in *************** *** 682,692 **** 11 HG2 HC E 10 7 4 1.090 109.500 218.000 0.10000 12 HG3 HC E 10 7 4 1.090 109.500 98.000 0.10000 13 CB CT B 10 7 4 1.510 106.000 338.300 -0.11500 ! 14 HB2 HC E 13 10 7 1.090 109.500 136.300 0.10000 ! 15 HB3 HC E 13 10 7 1.090 109.500 256.300 0.10000 16 CA CT M 4 3 2 1.451 120.600 175.200 0.10000 ! 17 HA HP E 16 4 3 1.090 109.500 81.100 0.10000 ! 18 C C M 16 4 3 1.522 111.100 0.000 0.52600 19 O O E 18 16 4 1.229 120.500 0.000 -0.50000 LOOP --- 682,692 ---- 11 HG2 HC E 10 7 4 1.090 109.500 218.000 0.10000 12 HG3 HC E 10 7 4 1.090 109.500 98.000 0.10000 13 CB CT B 10 7 4 1.510 106.000 338.300 -0.11500 ! 14 HB2 HC E 13 10 7 1.090 109.500 256.300 0.10000 ! 15 HB3 HC E 13 10 7 1.090 109.500 136.300 0.10000 16 CA CT M 4 3 2 1.451 120.600 175.200 0.10000 ! 17 HA HP E 16 4 3 1.090 109.500 60.000 0.10000 ! 18 C C M 16 4 3 1.522 109.500 300.000 0.52600 19 O O E 18 16 4 1.229 120.500 0.000 -0.50000 LOOP -------------------------------------------------------------------------------------- *** OLD all_nuc94.in --- NEW all_nuc94.in *************** *** 11,18 **** 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4422 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6318 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 60.00 0.0754 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 --- 11,18 ---- 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4422 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6318 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 *************** *** 25,32 **** 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0725 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.6897 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9123 ! 21 H61 H E 20 19 18 1.01 120.00 0.00 0.4167 ! 22 H62 H E 20 19 18 1.01 120.00 180.00 0.4167 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7624 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5716 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0598 --- 25,32 ---- 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0725 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.6897 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9123 ! 21 H61 H E 20 19 18 1.01 120.00 180.00 0.4167 ! 22 H62 H E 20 19 18 1.01 120.00 0.00 0.4167 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7624 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5716 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0598 *************** *** 73,80 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 73,80 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 87,94 **** 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0725 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.6897 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9123 ! 23 H61 H E 22 21 20 1.01 120.00 0.00 0.4167 ! 24 H62 H E 22 21 20 1.01 120.00 180.00 0.4167 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7624 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5716 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0598 --- 87,94 ---- 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0725 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.6897 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9123 ! 23 H61 H E 22 21 20 1.01 120.00 180.00 0.4167 ! 24 H62 H E 22 21 20 1.01 120.00 0.00 0.4167 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7624 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5716 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0598 *************** *** 136,143 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 136,143 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 150,157 **** 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0725 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.6897 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9123 ! 23 H61 H E 22 21 20 1.01 120.00 0.00 0.4167 ! 24 H62 H E 22 21 20 1.01 120.00 180.00 0.4167 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7624 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5716 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0598 --- 150,157 ---- 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0725 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.6897 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9123 ! 23 H61 H E 22 21 20 1.01 120.00 180.00 0.4167 ! 24 H62 H E 22 21 20 1.01 120.00 0.00 0.4167 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7624 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5716 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0598 *************** *** 198,205 **** 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4422 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6318 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 60.00 0.0754 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 --- 198,205 ---- 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4422 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6318 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 *************** *** 212,219 **** 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0725 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.6897 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9123 ! 21 H61 H E 20 19 18 1.01 120.00 0.00 0.4167 ! 22 H62 H E 20 19 18 1.01 120.00 180.00 0.4167 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7624 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5716 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0598 --- 212,219 ---- 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0725 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.6897 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9123 ! 21 H61 H E 20 19 18 1.01 120.00 180.00 0.4167 ! 22 H62 H E 20 19 18 1.01 120.00 0.00 0.4167 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7624 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5716 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0598 *************** *** 260,267 **** 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4295 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6223 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 60.00 0.0679 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 --- 260,267 ---- 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4295 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6223 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 *************** *** 274,281 **** 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0515 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.7009 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9019 ! 21 H61 H E 20 19 18 1.01 120.00 0.00 0.4115 ! 22 H62 H E 20 19 18 1.01 120.00 180.00 0.4115 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7615 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5875 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0473 --- 274,281 ---- 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0515 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.7009 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9019 ! 21 H61 H E 20 19 18 1.01 120.00 180.00 0.4115 ! 22 H62 H E 20 19 18 1.01 120.00 0.00 0.4115 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7615 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5875 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0473 *************** *** 324,331 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 324,331 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 338,345 **** 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0515 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.7009 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9019 ! 23 H61 H E 22 21 20 1.01 120.00 0.00 0.4115 ! 24 H62 H E 22 21 20 1.01 120.00 180.00 0.4115 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7615 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5875 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0473 --- 338,345 ---- 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0515 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.7009 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9019 ! 23 H61 H E 22 21 20 1.01 120.00 180.00 0.4115 ! 24 H62 H E 22 21 20 1.01 120.00 0.00 0.4115 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7615 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5875 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0473 *************** *** 388,395 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 388,395 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 402,409 **** 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0515 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.7009 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9019 ! 23 H61 H E 22 21 20 1.01 120.00 0.00 0.4115 ! 24 H62 H E 22 21 20 1.01 120.00 180.00 0.4115 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7615 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5875 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0473 --- 402,409 ---- 20 C5 CB S 19 17 16 1.39 104.00 0.00 0.0515 21 C6 CA B 20 19 17 1.40 132.42 180.00 0.7009 22 N6 N2 B 21 20 19 1.34 123.50 0.00 -0.9019 ! 23 H61 H E 22 21 20 1.01 120.00 180.00 0.4115 ! 24 H62 H E 22 21 20 1.01 120.00 0.00 0.4115 25 N1 NC S 21 20 19 1.34 117.43 180.00 -0.7615 26 C2 CQ B 25 21 20 1.33 118.80 0.00 0.5875 27 H2 H5 E 26 25 21 1.08 120.00 180.00 0.0473 *************** *** 416,422 **** 34 O2' OH S 32 30 11 1.43 109.50 240.00 -0.6139 35 HO'2 HO E 34 32 30 0.96 107.00 180.00 0.4186 36 O3' OH M 30 11 8 1.42 116.52 -203.47 -0.6541 ! 34 H3T HO M 36 30 11 0.96 114.97 180.00 0.4376 CHARGE RA3E 1.1662 -0.7760 -0.7760 -0.4989 0.0558 --- 416,422 ---- 34 O2' OH S 32 30 11 1.43 109.50 240.00 -0.6139 35 HO'2 HO E 34 32 30 0.96 107.00 180.00 0.4186 36 O3' OH M 30 11 8 1.42 116.52 -203.47 -0.6541 ! 37 H3T HO M 36 30 11 0.96 114.97 180.00 0.4376 CHARGE RA3E 1.1662 -0.7760 -0.7760 -0.4989 0.0558 *************** *** 451,458 **** 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4295 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6223 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 60.00 0.0679 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 --- 451,458 ---- 4 H5T HO M 3 2 1 1.00 120.00 180.00 0.4295 5 O5' OH M 4 3 2 0.96 101.43 -98.89 -0.6223 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 ! 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 ! 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 9 C4' CT M 6 5 4 1.52 110.00 180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 *************** *** 465,472 **** 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0515 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.7009 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9019 ! 21 H61 H E 20 19 18 1.01 120.00 0.00 0.4115 ! 22 H62 H E 20 19 18 1.01 120.00 180.00 0.4115 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7615 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5875 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0473 --- 465,472 ---- 18 C5 CB S 17 15 14 1.39 104.00 0.00 0.0515 19 C6 CA B 18 17 15 1.40 132.42 180.00 0.7009 20 N6 N2 B 19 18 17 1.34 123.50 0.00 -0.9019 ! 21 H61 H E 20 19 18 1.01 120.00 180.00 0.4115 ! 22 H62 H E 20 19 18 1.01 120.00 0.00 0.4115 23 N1 NC S 19 18 17 1.34 117.43 180.00 -0.7615 24 C2 CQ B 23 19 18 1.33 118.80 0.00 0.5875 25 H2 H5 E 24 23 19 1.08 120.00 180.00 0.0473 *************** *** 576,583 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 576,583 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 639,646 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 639,646 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 765,771 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 6 1.42 110.04 105.60 0.0674 --- 765,771 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 6 1.42 110.04 105.60 0.0674 *************** *** 823,830 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 823,830 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 883,890 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 883,890 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 908,914 **** 31 O2' OH S 29 27 11 1.43 109.50 240.00 -0.6139 32 HO'2 HO E 31 29 27 0.96 107.00 180.00 0.4186 33 O3' OH M 27 11 8 1.42 116.52 -203.47 -0.6541 ! 34 H3T HO M 34 27 11 0.96 114.97 180.00 0.4376 CHARGE RU3E 1.1662 -0.7760 -0.7760 -0.4989 0.0558 --- 908,914 ---- 31 O2' OH S 29 27 11 1.43 109.50 240.00 -0.6139 32 HO'2 HO E 31 29 27 0.96 107.00 180.00 0.4186 33 O3' OH M 27 11 8 1.42 116.52 -203.47 -0.6541 ! 34 H3T HO M 33 27 11 0.96 114.97 180.00 0.4376 CHARGE RU3E 1.1662 -0.7760 -0.7760 -0.4989 0.0558 *************** *** 945,951 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 6 1.42 110.04 105.60 0.0674 --- 945,951 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 6 1.42 110.04 105.60 0.0674 *************** *** 1004,1010 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0358 --- 1004,1010 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0358 *************** *** 1058,1065 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 1058,1065 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 1114,1121 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 1114,1121 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 1171,1177 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0358 --- 1171,1177 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0358 *************** *** 1235,1241 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0191 --- 1235,1241 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0191 *************** *** 1299,1306 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 1299,1306 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 1365,1372 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 1365,1372 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 1432,1438 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0191 --- 1432,1438 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0191 *************** *** 1497,1503 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 -0.0116 --- 1497,1503 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 -0.0116 *************** *** 1509,1516 **** 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1863 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8439 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9773 ! 21 H41 H E 20 19 17 1.01 117.70 0.00 0.4314 ! 22 H42 H E 20 19 17 1.01 120.27 180.00 0.4314 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7748 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7959 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6548 --- 1509,1516 ---- 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1863 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8439 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9773 ! 21 H41 H E 20 19 17 1.01 117.70 180.00 0.4314 ! 22 H42 H E 20 19 17 1.01 120.27 0.00 0.4314 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7748 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7959 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6548 *************** *** 1555,1562 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 1555,1562 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 1569,1576 **** 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1863 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8439 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9773 ! 23 H41 H E 22 21 19 1.01 117.70 0.00 0.4314 ! 24 H42 H E 22 21 19 1.01 120.27 180.00 0.4314 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7748 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7959 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6548 --- 1569,1576 ---- 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1863 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8439 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9773 ! 23 H41 H E 22 21 19 1.01 117.70 180.00 0.4314 ! 24 H42 H E 22 21 19 1.01 120.27 0.00 0.4314 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7748 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7959 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6548 *************** *** 1615,1622 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 --- 1615,1622 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7761 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4954 8 C5' CT M 7 4 3 1.44 119.00 -39.22 -0.0069 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0754 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0754 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1629 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1176 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3691 *************** *** 1629,1636 **** 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1863 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8439 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9773 ! 23 H41 H E 22 21 19 1.01 117.70 0.00 0.4314 ! 24 H42 H E 22 21 19 1.01 120.27 180.00 0.4314 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7748 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7959 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6548 --- 1629,1636 ---- 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1863 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8439 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9773 ! 23 H41 H E 22 21 19 1.01 117.70 180.00 0.4314 ! 24 H42 H E 22 21 19 1.01 120.27 0.00 0.4314 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7748 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7959 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6548 *************** *** 1640,1646 **** 31 H2'1 HC E 30 28 11 1.09 109.50 -200.00 0.0718 32 H2'2 HC E 30 28 11 1.09 109.50 -320.00 0.0718 33 O3' OH M 28 11 8 1.42 116.52 -203.47 -0.6549 ! 31 H3T HO M 30 25 8 0.96 114.97 180.00 0.4396 CHARGE C3E 1.1659 -0.7761 -0.7761 -0.4954 -0.0069 --- 1640,1646 ---- 31 H2'1 HC E 30 28 11 1.09 109.50 -200.00 0.0718 32 H2'2 HC E 30 28 11 1.09 109.50 -320.00 0.0718 33 O3' OH M 28 11 8 1.42 116.52 -203.47 -0.6549 ! 34 H3T HO M 30 25 8 0.96 114.97 180.00 0.4396 CHARGE C3E 1.1659 -0.7761 -0.7761 -0.4954 -0.0069 *************** *** 1677,1683 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 -0.0116 --- 1677,1683 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 -0.0069 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0754 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0754 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1629 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1176 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3691 12 C1' CT B 11 9 5 1.42 110.04 105.60 -0.0116 *************** *** 1689,1696 **** 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1863 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8439 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9773 ! 21 H41 H E 20 19 17 1.01 117.70 0.00 0.4314 ! 22 H42 H E 20 19 17 1.01 120.27 180.00 0.4314 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7748 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7959 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6548 --- 1689,1696 ---- 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1863 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8439 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9773 ! 21 H41 H E 20 19 17 1.01 117.70 180.00 0.4314 ! 22 H42 H E 20 19 17 1.01 120.27 0.00 0.4314 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7748 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7959 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6548 *************** *** 1736,1742 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0066 --- 1736,1742 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0066 *************** *** 1748,1755 **** 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1928 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8185 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9530 ! 21 H41 H E 20 19 17 1.01 117.70 0.00 0.4234 ! 22 H42 H E 20 19 17 1.01 120.27 180.00 0.4234 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7584 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7538 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6252 --- 1748,1755 ---- 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1928 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8185 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9530 ! 21 H41 H E 20 19 17 1.01 117.70 180.00 0.4234 ! 22 H42 H E 20 19 17 1.01 120.27 0.00 0.4234 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7584 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7538 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6252 *************** *** 1795,1802 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 1795,1802 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 1809,1816 **** 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1928 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8185 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9530 ! 23 H41 H E 22 21 19 1.01 117.70 0.00 0.4234 ! 24 H42 H E 22 21 19 1.01 120.27 180.00 0.4234 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7584 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7538 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6252 --- 1809,1816 ---- 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1928 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8185 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9530 ! 23 H41 H E 22 21 19 1.01 117.70 180.00 0.4234 ! 24 H42 H E 22 21 19 1.01 120.27 0.00 0.4234 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7584 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7538 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6252 *************** *** 1819,1825 **** 30 C2' CT B 28 11 8 1.53 102.80 -86.30 0.0670 31 H2'1 H1 E 30 28 11 1.09 109.50 120.00 0.0972 32 O2' OH S 30 28 11 1.43 109.50 240.00 -0.6139 ! 33 HO'2 HO E 31 30 28 0.96 107.00 180.00 0.4186 34 O3' OS M 28 11 8 1.42 116.52 -203.47 -0.5246 CHARGE RC --- 1819,1825 ---- 30 C2' CT B 28 11 8 1.53 102.80 -86.30 0.0670 31 H2'1 H1 E 30 28 11 1.09 109.50 120.00 0.0972 32 O2' OH S 30 28 11 1.43 109.50 240.00 -0.6139 ! 33 HO'2 HO E 32 30 28 0.96 107.00 180.00 0.4186 34 O3' OS M 28 11 8 1.42 116.52 -203.47 -0.5246 CHARGE RC *************** *** 1857,1864 **** 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 --- 1857,1864 ---- 6 O2P O2 E 4 3 2 1.48 109.58 20.00 -0.7760 7 O5' OS M 4 3 2 1.60 101.43 -98.89 -0.4989 8 C5' CT M 7 4 3 1.44 119.00 -39.22 0.0558 ! 9 H5'1 H1 E 8 7 4 1.09 109.50 60.00 0.0679 ! 10 H5'2 H1 E 8 7 4 1.09 109.50 -60.00 0.0679 11 C4' CT M 8 7 4 1.52 110.00 180.00 0.1065 12 H4' H1 E 11 8 7 1.09 109.50 -200.00 0.1174 13 O4' OS S 11 8 7 1.46 108.86 -86.31 -0.3548 *************** *** 1871,1878 **** 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1928 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8185 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9530 ! 23 H41 H E 22 21 19 1.01 117.70 0.00 0.4234 ! 24 H42 H E 22 21 19 1.01 120.27 180.00 0.4234 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7584 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7538 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6252 --- 1871,1878 ---- 20 H5 HA E 19 17 16 1.09 120.00 180.00 0.1928 21 C4 CA B 19 17 16 1.43 116.90 0.00 0.8185 22 N4 N2 B 21 19 17 1.32 120.10 180.00 -0.9530 ! 23 H41 H E 22 21 19 1.01 117.70 180.00 0.4234 ! 24 H42 H E 22 21 19 1.01 120.27 0.00 0.4234 25 N3 NC S 21 19 17 1.33 121.70 0.00 -0.7584 26 C2 C S 25 21 19 1.36 120.50 0.00 0.7538 27 O2 O E 26 25 21 1.24 122.40 180.00 -0.6252 *************** *** 1881,1887 **** 30 C2' CT B 28 11 8 1.53 102.80 -86.30 0.0670 31 H2'1 H1 E 30 28 11 1.09 109.50 120.00 0.0972 32 O2' OH S 30 28 11 1.43 109.50 240.00 -0.6139 ! 33 HO'2 HO E 31 30 28 0.96 107.00 180.00 0.4186 34 O3' OH M 28 11 8 1.42 116.52 -203.47 -0.6541 35 H3T HO M 34 28 11 0.96 114.97 180.00 0.4376 --- 1881,1887 ---- 30 C2' CT B 28 11 8 1.53 102.80 -86.30 0.0670 31 H2'1 H1 E 30 28 11 1.09 109.50 120.00 0.0972 32 O2' OH S 30 28 11 1.43 109.50 240.00 -0.6139 ! 33 HO'2 HO E 32 30 28 0.96 107.00 180.00 0.4186 34 O3' OH M 28 11 8 1.42 116.52 -203.47 -0.6541 35 H3T HO M 34 28 11 0.96 114.97 180.00 0.4376 *************** *** 1920,1926 **** 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 5 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0066 --- 1920,1926 ---- 6 C5' CT M 5 4 3 1.44 119.00 -39.22 0.0558 7 H5'1 H1 E 6 5 4 1.09 109.50 60.00 0.0679 8 H5'2 H1 E 6 5 4 1.09 109.50 -60.00 0.0679 ! 9 C4' CT M 6 5 4 1.52 110.00 -180.00 0.1065 10 H4' H1 E 9 6 5 1.09 109.50 -200.00 0.1174 11 O4' OS S 9 6 5 1.46 108.86 -86.31 -0.3548 12 C1' CT B 11 9 5 1.42 110.04 105.60 0.0066 *************** *** 1932,1939 **** 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1928 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8185 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9530 ! 21 H41 H E 20 19 17 1.01 117.70 0.00 0.4234 ! 22 H42 H E 20 19 17 1.01 120.27 180.00 0.4234 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7584 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7538 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6252 --- 1932,1939 ---- 18 H5 HA E 17 15 14 1.09 120.00 180.00 0.1928 19 C4 CA B 17 15 14 1.43 116.90 0.00 0.8185 20 N4 N2 B 19 17 15 1.32 120.10 180.00 -0.9530 ! 21 H41 H E 20 19 17 1.01 117.70 180.00 0.4234 ! 22 H42 H E 20 19 17 1.01 120.27 0.00 0.4234 23 N3 NC S 19 17 15 1.33 121.70 0.00 -0.7584 24 C2 C S 23 19 17 1.36 120.50 0.00 0.7538 25 O2 O E 24 23 19 1.24 122.40 180.00 -0.6252 ----------------------------------------------------------------------------- Temporary workarounds: Supply all coords in PDB input file. --