============================================================================= Reading config file: /home/ubuntu/rna-tools/rna_tools/tools/webserver-engine/media/jobs/792fb4b2/tmp/C12MA1_refx/configfile.txt ============================================================================= ----------------------------------------------------------------------------- Warning: Non-parallel version of QRNA cannot spawn threads. Warning: More threads than cores available. Parameters to be used: Number of minimization steps (NSTEPS): 5000 Golden section step sizes: maximal (MAXSTEP): 0.0001 minimal (MINSTEP): 1e-08 Verbosity (VERBOSE): 1 Write output every: 100 steps (WRITEFREQ) Record trajectory (TRAJECTORY): disabled Pedantic treatment of molecules (PEDANTICMOL): disabled Van der Waals cutoff radius (CUTOFF): 12 Born generalized solvent (USEBORN): disabled Constraints on secondary struct. (SSCONSTR): enabled Auto-detection of secondary struct. (SSDETECT): enabled Secondary structure (SECSTRUCT): none specified Hydrogen bonds (HBONDS): enabled Electrostatics (ELECTR): enabled van der Waals interactions (VANDERWAALS): enabled Anti-blow-up protection (BLOWGUARD): enabled Occupancy as positional restraint (POSRESTRAINTS): disabled Restraints description (RESTRFILE): none Number of parallel threads: 1 ----------------------------------------------------------------------------- Internal Warning: unknown atom type(s) in bond: C2 H5 Internal Warning: unknown atom type(s) in bond: C2 N* Internal Warning: unknown atom type(s) in bond: C2 NB Internal Warning: unknown atom type(s) in bond: C C1 Internal Warning: unknown atom type(s) in bond: CA C1 Internal Warning: unknown atom type(s) in bond: C1 C1 Internal Warning: unknown atom type(s) in bond: C1 CT Internal Warning: unknown atom type(s) in bond: C1 HA Internal Warning: unknown atom type(s) in bond: C1 H4 Internal Warning: unknown atom type(s) in bond: C1 N* Internal Warning: unknown atoms in angle: H5 C2 N* Internal Warning: unknown atoms in angle: H5 C2 NB Internal Warning: unknown atoms in angle: N* C2 NB Internal Warning: unknown atoms in angle: CB N* C2 Internal Warning: unknown atoms in angle: C2 N* CT Internal Warning: unknown atoms in angle: CB NB C2 Internal Warning: unknown atoms in angle: C1 C NA Internal Warning: unknown atoms in angle: C1 C O Internal Warning: unknown atoms in angle: C1 CA N2 Internal Warning: unknown atoms in angle: C1 CA NC Internal Warning: unknown atoms in angle: C C1 C1 Internal Warning: unknown atoms in angle: C C1 CT Internal Warning: unknown atoms in angle: C C1 HA Internal Warning: unknown atoms in angle: C C1 H4 Internal Warning: unknown atoms in angle: CA C1 C1 Internal Warning: unknown atoms in angle: CA C1 HA Internal Warning: unknown atoms in angle: CA C1 H4 Internal Warning: unknown atoms in angle: C1 C1 CT Internal Warning: unknown atoms in angle: C1 C1 HA Internal Warning: unknown atoms in angle: C1 C1 H4 Internal Warning: unknown atoms in angle: C1 C1 N* Internal Warning: unknown atoms in angle: H4 C1 N* Internal Warning: unknown atoms in angle: H1 CT C1 Internal Warning: unknown atoms in angle: HC CT C1 Internal Warning: unknown atoms in angle: C N* C1 Internal Warning: unknown atoms in angle: C1 N* CT Internal Warning: unknown atom(s) in dihedral: X C2 N* X Internal Warning: unknown atom(s) in dihedral: X C2 NB X Internal Warning: unknown atom(s) in dihedral: X C C1 X Internal Warning: unknown atom(s) in dihedral: X CA C1 X Internal Warning: unknown atom(s) in dihedral: X C1 C1 X Internal Warning: unknown atom(s) in dihedral: X C1 CT X Internal Warning: unknown atom(s) in dihedral: X C1 N* X Internal Warning: unknown atom(s) in dihedral: HC CT C1 C1 Internal Warning: unknown atom(s) in dihedral: HC CT C1 C1 Internal Warning: unknown atom(s) in dihedral: C1 C1 C O Internal Warning: unknown atom(s) in dihedral: C1 C1 C O Internal Warning: unknown atom(s) in dihedral: OS CT N* C2 Internal Warning: unknown atom(s) in dihedral: OS CT N* C2 Internal Warning: unknown atom(s) in dihedral: OS CT N* C2 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Internal Warning: unknown atom(s) in improper: C C1 N* CT Internal Warning: unknown atom(s) in improper: C C1 C1 CT Internal Warning: unknown atom(s) in improper: C1 N2 CA NC Initializing... Generic atom descriptions read: 47 Generic bond descriptions read: 199 Generic angle descriptions read: 567 Generic dihedral descriptions read: 812 Generic improper descriptions read: 116 Generic vdW descriptions read: 47 ----------------------------------------------------------------------------- ============================================================================= Reading PDB file: /home/ubuntu/rna-tools/rna_tools/tools/webserver-engine/media/jobs/792fb4b2/tmp/C12MA1_refx/C12MA1.pdb ============================================================================= Error: recognition of atom ATOM 19 'H5' DA A 1 ... failed. Atom erased. Error: recognition of atom ATOM 20 'HO5 DA A 1 ... failed. Atom erased. Error: recognition of atom ATOM 24 1H2' DA A 1 ... failed. Atom erased. Error: recognition of atom ATOM 25 2H2' DA A 1 ... failed. Atom erased. Error: recognition of atom ATOM 47 C5M DT A 2 ... failed. Atom erased. Error: recognition of atom ATOM 51 HN3 DT A 2 ... failed. Atom erased. Error: recognition of atom ATOM 52 1HM5 DT A 2 ... failed. Atom erased. Error: recognition of atom ATOM 53 2HM5 DT A 2 ... failed. Atom erased. Error: recognition of atom ATOM 54 3HM5 DT A 2 ... failed. Atom erased. Error: recognition of atom ATOM 81 'H5' DA A 3 ... failed. Atom erased. Error: recognition of atom ATOM 85 1H2' DA A 3 ... failed. Atom erased. Error: recognition of atom ATOM 86 2H2' DA A 3 ... failed. Atom erased. Error: recognition of atom ATOM 114 'H5' DG A 4 ... failed. Atom erased. Error: recognition of atom ATOM 118 1H2' DG A 4 ... failed. Atom erased. Error: recognition of atom ATOM 119 2H2' DG A 4 ... failed. Atom erased. Error: recognition of atom ATOM 144 'H5' DC A 5 ... failed. Atom erased. Error: recognition of atom ATOM 148 1H2' DC A 5 ... failed. Atom erased. Error: recognition of atom ATOM 149 2H2' DC A 5 ... failed. Atom erased. Error: recognition of atom ATOM 176 'H5' DA A 6 ... failed. Atom erased. Error: recognition of atom ATOM 180 1H2' DA A 6 ... failed. Atom erased. Error: recognition of atom ATOM 181 2H2' DA A 6 ... failed. Atom erased. Error: recognition of atom ATOM 203 C5M DT A 7 ... failed. Atom erased. Error: recognition of atom ATOM 207 HN3 DT A 7 ... failed. Atom erased. Error: recognition of atom ATOM 208 1HM5 DT A 7 ... failed. Atom erased. Error: recognition of atom ATOM 209 2HM5 DT A 7 ... failed. Atom erased. Error: recognition of atom ATOM 210 3HM5 DT A 7 ... failed. Atom erased. Error: recognition of atom ATOM 238 'H5' DG A 8 ... failed. Atom erased. Error: recognition of atom ATOM 242 1H2' DG A 8 ... failed. Atom erased. Error: recognition of atom ATOM 243 2H2' DG A 8 ... failed. Atom erased. Error: recognition of atom ATOM 270 'H5' DA A 9 ... failed. Atom erased. Error: recognition of atom ATOM 274 1H2' DA A 9 ... failed. Atom erased. Error: recognition of atom ATOM 275 2H2' DA A 9 ... failed. Atom erased. Error: recognition of atom ATOM 302 'H5' DA A 10 ... failed. Atom erased. Error: recognition of atom ATOM 306 1H2' DA A 10 ... failed. Atom erased. Error: recognition of atom ATOM 307 2H2' DA A 10 ... failed. Atom erased. Error: recognition of atom ATOM 329 C5M DT A 11 ... failed. Atom erased. Error: recognition of atom ATOM 333 HN3 DT A 11 ... failed. Atom erased. Error: recognition of atom ATOM 334 1HM5 DT A 11 ... failed. Atom erased. Error: recognition of atom ATOM 335 2HM5 DT A 11 ... failed. Atom erased. Error: recognition of atom ATOM 336 3HM5 DT A 11 ... failed. Atom erased. Error: recognition of atom ATOM 358 C5M DT A 12 ... failed. Atom erased. Error: recognition of atom ATOM 362 HN3 DT A 12 ... failed. Atom erased. Error: recognition of atom ATOM 363 1HM5 DT A 12 ... failed. Atom erased. Error: recognition of atom ATOM 364 2HM5 DT A 12 ... failed. Atom erased. Error: recognition of atom ATOM 365 3HM5 DT A 12 ... failed. Atom erased. Error: recognition of atom ATOM 390 'H5' DC A 13 ... failed. Atom erased. Error: recognition of atom ATOM 394 1H2' DC A 13 ... failed. Atom erased. Error: recognition of atom ATOM 395 2H2' DC A 13 ... failed. Atom erased. Error: recognition of atom ATOM 420 'H5' DC A 14 ... failed. Atom erased. Error: recognition of atom ATOM 424 1H2' DC A 14 ... failed. Atom erased. Error: recognition of atom ATOM 425 2H2' DC A 14 ... failed. Atom erased. Error: recognition of atom ATOM 450 'H5' DC A 15 ... failed. Atom erased. Error: recognition of atom ATOM 454 1H2' DC A 15 ... failed. Atom erased. Error: recognition of atom ATOM 455 2H2' DC A 15 ... failed. Atom erased. Error: recognition of atom ATOM 483 'H5' DG A 16 ... failed. Atom erased. Error: recognition of atom ATOM 487 1H2' DG A 16 ... failed. Atom erased. Error: recognition of atom ATOM 488 2H2' DG A 16 ... failed. Atom erased. Error: recognition of atom ATOM 515 'H5' DA A 17 ... failed. Atom erased. Error: recognition of atom ATOM 519 1H2' DA A 17 ... failed. Atom erased. Error: recognition of atom ATOM 520 2H2' DA A 17 ... failed. Atom erased. Error: recognition of atom ATOM 547 'H5' DA A 18 ... failed. Atom erased. Error: recognition of atom ATOM 551 1H2' DA A 18 ... failed. Atom erased. Error: recognition of atom ATOM 552 2H2' DA A 18 ... failed. Atom erased. Error: recognition of atom ATOM 580 'H5' DG A 19 ... failed. Atom erased. Error: recognition of atom ATOM 584 1H2' DG A 19 ... failed. Atom erased. Error: recognition of atom ATOM 585 2H2' DG A 19 ... failed. Atom erased. Error: recognition of atom ATOM 612 'H5' DA A 20 ... failed. Atom erased. Error: recognition of atom ATOM 616 1H2' DA A 20 ... failed. Atom erased. Error: recognition of atom ATOM 617 2H2' DA A 20 ... failed. Atom erased. Error: recognition of atom ATOM 642 'H5' DC A 21 ... failed. Atom erased. Error: recognition of atom ATOM 646 1H2' DC A 21 ... failed. Atom erased. Error: recognition of atom ATOM 647 2H2' DC A 21 ... failed. Atom erased. Error: recognition of atom ATOM 675 'H5' DG A 22 ... failed. Atom erased. Error: recognition of atom ATOM 679 1H2' DG A 22 ... failed. Atom erased. Error: recognition of atom ATOM 680 2H2' DG A 22 ... failed. Atom erased. Error: recognition of atom ATOM 705 'H5' DC A 23 ... failed. Atom erased. Error: recognition of atom ATOM 709 1H2' DC A 23 ... failed. Atom erased. Error: recognition of atom ATOM 710 2H2' DC A 23 ... failed. Atom erased. Error: recognition of atom ATOM 732 C5M DT A 24 ... failed. Atom erased. Error: recognition of atom ATOM 736 HN3 DT A 24 ... failed. Atom erased. Error: recognition of atom ATOM 737 1HM5 DT A 24 ... failed. Atom erased. Error: recognition of atom ATOM 738 2HM5 DT A 24 ... failed. Atom erased. Error: recognition of atom ATOM 739 3HM5 DT A 24 ... failed. Atom erased. Error: recognition of atom ATOM 764 'H5' DC A 25 ... failed. Atom erased. Error: recognition of atom ATOM 768 1H2' DC A 25 ... failed. Atom erased. Error: recognition of atom ATOM 769 2H2' DC A 25 ... failed. Atom erased. Error: recognition of atom ATOM 791 C5M DT A 26 ... failed. Atom erased. Error: recognition of atom ATOM 795 HN3 DT A 26 ... failed. Atom erased. Error: recognition of atom ATOM 796 1HM5 DT A 26 ... failed. Atom erased. Error: recognition of atom ATOM 797 2HM5 DT A 26 ... failed. Atom erased. Error: recognition of atom ATOM 798 3HM5 DT A 26 ... failed. Atom erased. Error: recognition of atom ATOM 820 C5M DT A 27 ... failed. Atom erased. Error: recognition of atom ATOM 824 HN3 DT A 27 ... failed. Atom erased. Error: recognition of atom ATOM 825 1HM5 DT A 27 ... failed. Atom erased. Error: recognition of atom ATOM 826 2HM5 DT A 27 ... failed. Atom erased. Error: recognition of atom ATOM 827 3HM5 DT A 27 ... failed. Atom erased. Error: recognition of atom ATOM 854 'H5' DA A 28 ... failed. Atom erased. Error: recognition of atom ATOM 858 1H2' DA A 28 ... failed. Atom erased. Error: recognition of atom ATOM 859 2H2' DA A 28 ... failed. Atom erased. Error: recognition of atom ATOM 887 'H5' DG A 29 ... failed. Atom erased. Error: recognition of atom ATOM 891 1H2' DG A 29 ... failed. Atom erased. Error: recognition of atom ATOM 892 2H2' DG A 29 ... failed. Atom erased. Error: recognition of atom ATOM 914 C5M DT A 30 ... failed. Atom erased. Error: recognition of atom ATOM 918 HN3 DT A 30 ... failed. Atom erased. Error: recognition of atom ATOM 919 1HM5 DT A 30 ... failed. Atom erased. Error: recognition of atom ATOM 920 2HM5 DT A 30 ... failed. Atom erased. Error: recognition of atom ATOM 921 3HM5 DT A 30 ... failed. Atom erased. Error: recognition of atom ATOM 946 'H5' DC A 31 ... failed. Atom erased. Error: recognition of atom ATOM 950 1H2' DC A 31 ... failed. Atom erased. Error: recognition of atom ATOM 951 2H2' DC A 31 ... failed. Atom erased. Error: recognition of atom ATOM 976 'H5' DC A 32 ... failed. Atom erased. Error: recognition of atom ATOM 980 1H2' DC A 32 ... failed. Atom erased. Error: recognition of atom ATOM 981 2H2' DC A 32 ... failed. Atom erased. Error: recognition of atom ATOM 1006 'H5' DC A 33 ... failed. Atom erased. Error: recognition of atom ATOM 1010 1H2' DC A 33 ... failed. Atom erased. Error: recognition of atom ATOM 1011 2H2' DC A 33 ... failed. Atom erased. Error: recognition of atom ATOM 1033 C5M DT A 34 ... failed. Atom erased. Error: recognition of atom ATOM 1037 HN3 DT A 34 ... failed. Atom erased. Error: recognition of atom ATOM 1038 1HM5 DT A 34 ... failed. Atom erased. Error: recognition of atom ATOM 1039 2HM5 DT A 34 ... failed. Atom erased. Error: recognition of atom ATOM 1040 3HM5 DT A 34 ... failed. Atom erased. Error: recognition of atom ATOM 1065 'H5' DC A 35 ... failed. Atom erased. Error: recognition of atom ATOM 1069 1H2' DC A 35 ... failed. Atom erased. Error: recognition of atom ATOM 1070 2H2' DC A 35 ... failed. Atom erased. Error: recognition of atom ATOM 1097 'H5' DA A 36 ... failed. Atom erased. Error: recognition of atom ATOM 1101 1H2' DA A 36 ... failed. Atom erased. Error: recognition of atom ATOM 1102 2H2' DA A 36 ... failed. Atom erased. Error: recognition of atom ATOM 1124 C5M DT A 37 ... failed. Atom erased. Error: recognition of atom ATOM 1128 HN3 DT A 37 ... failed. Atom erased. Error: recognition of atom ATOM 1129 1HM5 DT A 37 ... failed. Atom erased. Error: recognition of atom ATOM 1130 2HM5 DT A 37 ... failed. Atom erased. Error: recognition of atom ATOM 1131 3HM5 DT A 37 ... failed. Atom erased. Error: recognition of atom ATOM 1153 C5M DT A 38 ... failed. Atom erased. Error: recognition of atom ATOM 1157 HN3 DT A 38 ... failed. Atom erased. Error: recognition of atom ATOM 1158 1HM5 DT A 38 ... failed. Atom erased. Error: recognition of atom ATOM 1159 2HM5 DT A 38 ... failed. Atom erased. Error: recognition of atom ATOM 1160 3HM5 DT A 38 ... failed. Atom erased. Error: recognition of atom ATOM 1185 'H5' DC A 39 ... failed. Atom erased. Error: recognition of atom ATOM 1189 1H2' DC A 39 ... failed. Atom erased. Error: recognition of atom ATOM 1190 2H2' DC A 39 ... failed. Atom erased. Error: recognition of atom ATOM 1218 'H5' DG A 40 ... failed. Atom erased. Error: recognition of atom ATOM 1222 1H2' DG A 40 ... failed. Atom erased. Error: recognition of atom ATOM 1223 2H2' DG A 40 ... failed. Atom erased. Error: recognition of atom ATOM 1248 'H5' DC A 41 ... failed. Atom erased. Error: recognition of atom ATOM 1252 1H2' DC A 41 ... failed. Atom erased. Error: recognition of atom ATOM 1253 2H2' DC A 41 ... failed. Atom erased. Error: recognition of atom ATOM 1278 'H5' DC A 42 ... failed. Atom erased. Error: recognition of atom ATOM 1282 1H2' DC A 42 ... failed. Atom erased. Error: recognition of atom ATOM 1283 2H2' DC A 42 ... failed. Atom erased. Error: recognition of atom ATOM 1308 'H5' DC A 43 ... failed. Atom erased. Error: recognition of atom ATOM 1312 1H2' DC A 43 ... failed. Atom erased. Error: recognition of atom ATOM 1313 2H2' DC A 43 ... failed. Atom erased. Error: recognition of atom ATOM 1335 C5M DT A 44 ... failed. Atom erased. Error: recognition of atom ATOM 1339 HN3 DT A 44 ... failed. Atom erased. Error: recognition of atom ATOM 1340 1HM5 DT A 44 ... failed. Atom erased. Error: recognition of atom ATOM 1341 2HM5 DT A 44 ... failed. Atom erased. Error: recognition of atom ATOM 1342 3HM5 DT A 44 ... failed. Atom erased. Error: recognition of atom ATOM 1370 'H5' DG A 45 ... failed. Atom erased. Error: recognition of atom ATOM 1374 1H2' DG A 45 ... failed. Atom erased. Error: recognition of atom ATOM 1375 2H2' DG A 45 ... failed. Atom erased. Error: recognition of atom ATOM 1400 'H5' DC A 46 ... failed. Atom erased. Error: recognition of atom ATOM 1404 1H2' DC A 46 ... failed. Atom erased. Error: recognition of atom ATOM 1405 2H2' DC A 46 ... failed. Atom erased. Error: recognition of atom ATOM 1427 C5M DT A 47 ... failed. Atom erased. Error: recognition of atom ATOM 1431 HN3 DT A 47 ... failed. Atom erased. Error: recognition of atom ATOM 1432 1HM5 DT A 47 ... failed. Atom erased. Error: recognition of atom ATOM 1433 2HM5 DT A 47 ... failed. Atom erased. Error: recognition of atom ATOM 1434 3HM5 DT A 47 ... failed. Atom erased. Error: recognition of atom ATOM 1459 'H5' DC A 48 ... failed. Atom erased. Error: recognition of atom ATOM 1463 1H2' DC A 48 ... failed. Atom erased. Error: recognition of atom ATOM 1464 2H2' DC A 48 ... failed. Atom erased. Error: recognition of atom ATOM 1491 'H5' DA A 49 ... failed. Atom erased. Error: recognition of atom ATOM 1495 1H2' DA A 49 ... failed. Atom erased. Error: recognition of atom ATOM 1496 2H2' DA A 49 ... failed. Atom erased. Error: recognition of atom ATOM 1521 'H5' DC A 50 ... failed. Atom erased. Error: recognition of atom ATOM 1525 1H2' DC A 50 ... failed. Atom erased. Error: recognition of atom ATOM 1526 2H2' DC A 50 ... failed. Atom erased. Error: recognition of atom ATOM 1548 C5M DT A 51 ... failed. Atom erased. Error: recognition of atom ATOM 1552 HN3 DT A 51 ... failed. Atom erased. Error: recognition of atom ATOM 1553 1HM5 DT A 51 ... failed. Atom erased. Error: recognition of atom ATOM 1554 2HM5 DT A 51 ... failed. Atom erased. Error: recognition of atom ATOM 1555 3HM5 DT A 51 ... failed. Atom erased. Error: recognition of atom ATOM 1577 C5M DT A 52 ... failed. Atom erased. Error: recognition of atom ATOM 1581 HN3 DT A 52 ... failed. Atom erased. Error: recognition of atom ATOM 1582 1HM5 DT A 52 ... failed. Atom erased. Error: recognition of atom ATOM 1583 2HM5 DT A 52 ... failed. Atom erased. Error: recognition of atom ATOM 1584 3HM5 DT A 52 ... failed. Atom erased. Error: recognition of atom ATOM 1609 'H5' DC A 53 ... failed. Atom erased. Error: recognition of atom ATOM 1613 1H2' DC A 53 ... failed. Atom erased. Error: recognition of atom ATOM 1614 2H2' DC A 53 ... failed. Atom erased. Error: recognition of atom ATOM 1641 'H5' DA A 54 ... failed. Atom erased. Error: recognition of atom ATOM 1645 1H2' DA A 54 ... failed. Atom erased. Error: recognition of atom ATOM 1646 2H2' DA A 54 ... failed. Atom erased. Error: recognition of atom ATOM 1673 'H5' DA A 55 ... failed. Atom erased. Error: recognition of atom ATOM 1677 1H2' DA A 55 ... failed. Atom erased. Error: recognition of atom ATOM 1678 2H2' DA A 55 ... failed. Atom erased. Error: recognition of atom ATOM 1700 C5M DT A 56 ... failed. Atom erased. Error: recognition of atom ATOM 1704 HN3 DT A 56 ... failed. Atom erased. Error: recognition of atom ATOM 1705 1HM5 DT A 56 ... failed. Atom erased. Error: recognition of atom ATOM 1706 2HM5 DT A 56 ... failed. Atom erased. Error: recognition of atom ATOM 1707 3HM5 DT A 56 ... failed. Atom erased. Error: recognition of atom ATOM 1734 'H5' DA A 57 ... failed. Atom erased. Error: recognition of atom ATOM 1738 1H2' DA A 57 ... failed. Atom erased. Error: recognition of atom ATOM 1739 2H2' DA A 57 ... failed. Atom erased. Error: recognition of atom ATOM 1761 C5M DT A 58 ... failed. Atom erased. Error: recognition of atom ATOM 1765 HN3 DT A 58 ... failed. Atom erased. Error: recognition of atom ATOM 1766 1HM5 DT A 58 ... failed. Atom erased. Error: recognition of atom ATOM 1767 2HM5 DT A 58 ... failed. Atom erased. Error: recognition of atom ATOM 1768 3HM5 DT A 58 ... failed. Atom erased. Error: recognition of atom ATOM 1793 'H5' DC A 59 ... failed. Atom erased. Error: recognition of atom ATOM 1797 1H2' DC A 59 ... failed. Atom erased. Error: recognition of atom ATOM 1798 2H2' DC A 59 ... failed. Atom erased. Error: recognition of atom ATOM 1825 'H5' DA A 60 ... failed. Atom erased. Error: recognition of atom ATOM 1829 1H2' DA A 60 ... failed. Atom erased. Error: recognition of atom ATOM 1830 2H2' DA A 60 ... failed. Atom erased. Error: recognition of atom ATOM 1852 C5M DT A 61 ... failed. Atom erased. Error: recognition of atom ATOM 1856 HN3 DT A 61 ... failed. Atom erased. Error: recognition of atom ATOM 1857 1HM5 DT A 61 ... failed. Atom erased. Error: recognition of atom ATOM 1858 2HM5 DT A 61 ... failed. Atom erased. Error: recognition of atom ATOM 1859 3HM5 DT A 61 ... failed. Atom erased. Error: recognition of atom ATOM 1887 'H5' DG A 62 ... failed. Atom erased. Error: recognition of atom ATOM 1891 1H2' DG A 62 ... failed. Atom erased. Error: recognition of atom ATOM 1892 2H2' DG A 62 ... failed. Atom erased. Error: recognition of atom ATOM 1920 'H5' DG A 63 ... failed. Atom erased. Error: recognition of atom ATOM 1924 1H2' DG A 63 ... failed. Atom erased. Error: recognition of atom ATOM 1925 2H2' DG A 63 ... failed. Atom erased. Error: recognition of atom ATOM 1953 'H5' DG A 64 ... failed. Atom erased. Error: recognition of atom ATOM 1957 1H2' DG A 64 ... failed. Atom erased. Error: recognition of atom ATOM 1958 2H2' DG A 64 ... failed. Atom erased. Error: recognition of atom ATOM 1980 C5M DT A 65 ... failed. Atom erased. Error: recognition of atom ATOM 1984 HN3 DT A 65 ... failed. Atom erased. Error: recognition of atom ATOM 1985 1HM5 DT A 65 ... failed. Atom erased. Error: recognition of atom ATOM 1986 2HM5 DT A 65 ... failed. Atom erased. Error: recognition of atom ATOM 1987 3HM5 DT A 65 ... failed. Atom erased. Error: recognition of atom ATOM 2012 'H5' DC A 66 ... failed. Atom erased. Error: recognition of atom ATOM 2016 1H2' DC A 66 ... failed. Atom erased. Error: recognition of atom ATOM 2017 2H2' DC A 66 ... failed. Atom erased. Error: recognition of atom ATOM 2045 'H5' DG A 67 ... failed. Atom erased. Error: recognition of atom ATOM 2049 1H2' DG A 67 ... failed. Atom erased. Error: recognition of atom ATOM 2050 2H2' DG A 67 ... failed. Atom erased. Error: recognition of atom ATOM 2077 'H5' DA A 68 ... failed. Atom erased. Error: recognition of atom ATOM 2081 1H2' DA A 68 ... failed. Atom erased. Error: recognition of atom ATOM 2082 2H2' DA A 68 ... failed. Atom erased. Error: recognition of atom ATOM 2107 'H5' DC A 69 ... failed. Atom erased. Error: recognition of atom ATOM 2111 1H2' DC A 69 ... failed. Atom erased. Error: recognition of atom ATOM 2112 2H2' DC A 69 ... failed. Atom erased. Error: recognition of atom ATOM 2140 'H5' DG A 70 ... failed. Atom erased. Error: recognition of atom ATOM 2144 1H2' DG A 70 ... failed. Atom erased. Error: recognition of atom ATOM 2145 2H2' DG A 70 ... failed. Atom erased. Error: recognition of atom ATOM 2172 'H5' DA A 71 ... failed. Atom erased. Error: recognition of atom ATOM 2176 1H2' DA A 71 ... failed. Atom erased. Error: recognition of atom ATOM 2177 2H2' DA A 71 ... failed. Atom erased. Error: recognition of atom ATOM 2205 'H5' DG A 72 ... failed. Atom erased. Error: recognition of atom ATOM 2209 1H2' DG A 72 ... failed. Atom erased. Error: recognition of atom ATOM 2210 2H2' DG A 72 ... failed. Atom erased. Error: recognition of atom ATOM 2238 'H5' DG A 73 ... failed. Atom erased. Error: recognition of atom ATOM 2242 1H2' DG A 73 ... failed. Atom erased. Error: recognition of atom ATOM 2243 2H2' DG A 73 ... failed. Atom erased. Error: recognition of atom ATOM 2265 C5M DT A 74 ... failed. Atom erased. Error: recognition of atom ATOM 2269 HN3 DT A 74 ... failed. Atom erased. Error: recognition of atom ATOM 2270 1HM5 DT A 74 ... failed. Atom erased. Error: recognition of atom ATOM 2271 2HM5 DT A 74 ... failed. Atom erased. Error: recognition of atom ATOM 2272 3HM5 DT A 74 ... failed. Atom erased. Error: recognition of atom ATOM 2297 'H5' DC A 75 ... failed. Atom erased. Error: recognition of atom ATOM 2301 1H2' DC A 75 ... failed. Atom erased. Error: recognition of atom ATOM 2302 2H2' DC A 75 ... failed. Atom erased. Error: recognition of atom ATOM 2324 C5M DT A 76 ... failed. Atom erased. Error: recognition of atom ATOM 2328 HN3 DT A 76 ... failed. Atom erased. Error: recognition of atom ATOM 2329 1HM5 DT A 76 ... failed. Atom erased. Error: recognition of atom ATOM 2330 2HM5 DT A 76 ... failed. Atom erased. Error: recognition of atom ATOM 2331 3HM5 DT A 76 ... failed. Atom erased. Error: recognition of atom ATOM 2358 'H5' DA A 77 ... failed. Atom erased. Error: recognition of atom ATOM 2362 1H2' DA A 77 ... failed. Atom erased. Error: recognition of atom ATOM 2363 2H2' DA A 77 ... failed. Atom erased. Error: recognition of atom ATOM 2391 'H5' DG A 78 ... failed. Atom erased. Error: recognition of atom ATOM 2395 1H2' DG A 78 ... failed. Atom erased. Error: recognition of atom ATOM 2396 2H2' DG A 78 ... failed. Atom erased. Error: recognition of atom ATOM 2423 'H5' DA A 79 ... failed. Atom erased. Error: recognition of atom ATOM 2427 1H2' DA A 79 ... failed. Atom erased. Error: recognition of atom ATOM 2428 2H2' DA A 79 ... failed. Atom erased. Error: recognition of atom ATOM 2455 'H5' DA A 80 ... failed. Atom erased. Error: recognition of atom ATOM 2459 1H2' DA A 80 ... failed. Atom erased. Error: recognition of atom ATOM 2460 2H2' DA A 80 ... failed. Atom erased. Error: recognition of atom ATOM 2482 C5M DT A 81 ... failed. Atom erased. Error: recognition of atom ATOM 2486 HN3 DT A 81 ... failed. Atom erased. Error: recognition of atom ATOM 2487 1HM5 DT A 81 ... failed. Atom erased. Error: recognition of atom ATOM 2488 2HM5 DT A 81 ... failed. Atom erased. Error: recognition of atom ATOM 2489 3HM5 DT A 81 ... failed. Atom erased. Error: recognition of atom ATOM 2516 'H5' DA A 82 ... failed. Atom erased. Error: recognition of atom ATOM 2520 1H2' DA A 82 ... failed. Atom erased. Error: recognition of atom ATOM 2521 2H2' DA A 82 ... failed. Atom erased. Error: recognition of atom ATOM 2546 'H5' DC A 83 ... failed. Atom erased. Error: recognition of atom ATOM 2550 1H2' DC A 83 ... failed. Atom erased. Error: recognition of atom ATOM 2551 2H2' DC A 83 ... failed. Atom erased. Error: recognition of atom ATOM 2576 'H5' DC A 84 ... failed. Atom erased. Error: recognition of atom ATOM 2580 1H2' DC A 84 ... failed. Atom erased. Error: recognition of atom ATOM 2581 2H2' DC A 84 ... failed. Atom erased. Error: recognition of atom ATOM 2608 'H5' DA A 85 ... failed. Atom erased. Error: recognition of atom ATOM 2612 1H2' DA A 85 ... failed. Atom erased. Error: recognition of atom ATOM 2613 2H2' DA A 85 ... failed. Atom erased. Error: recognition of atom ATOM 2641 'H5' DG A 86 ... failed. Atom erased. Error: recognition of atom ATOM 2642 'HO3 DG A 86 ... failed. Atom erased. Error: recognition of atom ATOM 2646 1H2' DG A 86 ... failed. Atom erased. Error: recognition of atom ATOM 2647 2H2' DG A 86 ... failed. Atom erased. Missing atom added: HETATM 1 P DA A 1 0.219 0.723 -2.504 1.00 0.00 P Missing atom added: HETATM 24 H5'2 DA A 1 1.799 -0.850 -0.590 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 1 2.161 -0.203 3.773 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 1 0.166 -0.241 3.889 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 2 0.230 -4.272 4.492 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 2 -3.575 -3.279 6.774 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 2 -3.343 -4.885 7.454 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 2 -6.957 -1.137 4.820 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 2 -3.709 -1.961 1.693 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 2 -3.638 -0.955 1.280 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 2 -4.407 -2.549 1.095 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 2 -2.726 -2.432 1.665 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 3 -3.808 -8.107 7.345 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 3 -7.592 -6.987 9.281 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 3 -8.414 -7.166 7.467 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 4 -9.331 -10.822 7.919 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 4 -13.390 -9.185 7.394 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 4 -13.148 -9.588 5.450 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 5 -14.216 -13.410 4.925 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 5 -16.886 -11.847 1.881 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 5 -15.316 -11.970 0.650 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 6 -16.800 -15.477 -0.369 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 6 -18.040 -14.173 -4.371 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 6 -16.122 -14.530 -4.807 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 7 -16.846 -18.131 -5.644 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 7 -13.153 -16.449 -7.980 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 7 -13.568 -17.654 -9.193 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 7 -9.675 -14.415 -5.850 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 7 -11.923 -17.224 -2.971 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 7 -11.992 -16.506 -2.154 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 7 -11.041 -17.851 -2.828 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 7 -12.813 -17.852 -2.977 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 8 -13.030 -20.423 -10.803 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 8 -9.371 -19.321 -12.938 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 8 -8.531 -20.035 -11.270 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 9 -8.285 -23.424 -12.946 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 9 -4.063 -22.277 -12.952 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 9 -4.008 -23.110 -11.135 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 10 -3.056 -26.744 -12.206 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 10 0.454 -25.856 -9.821 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 10 -0.586 -26.568 -8.269 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 11 1.133 -30.107 -8.743 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 11 0.706 -28.921 -4.269 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 11 1.635 -30.386 -3.975 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 11 -2.988 -28.237 -2.383 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 11 -3.809 -28.657 -6.896 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 11 -4.614 -27.916 -6.927 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 11 -4.253 -29.653 -6.787 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 11 -3.262 -28.621 -7.843 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 12 2.789 -34.256 -4.284 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 12 0.020 -33.721 -0.837 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 12 0.699 -35.209 -0.189 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 12 -3.848 -31.980 -0.145 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 12 -3.118 -32.277 -4.646 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 12 -3.320 -31.235 -4.922 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 12 -4.050 -32.849 -4.754 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 12 -2.383 -32.684 -5.351 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 13 0.515 -39.085 -0.508 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 13 -2.126 -38.864 3.119 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 13 -3.625 -38.573 1.828 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 14 -4.380 -42.611 1.893 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 14 -8.253 -42.319 3.975 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 14 -8.923 -42.015 2.116 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 15 -9.173 -46.449 1.675 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 15 -13.461 -45.880 1.675 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 15 -13.177 -45.437 -0.253 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 16 -13.528 -49.194 -1.898 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 16 -17.001 -47.467 -3.843 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 16 -15.726 -46.803 -5.232 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 17 -16.146 -50.302 -7.375 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 17 -18.360 -48.066 -10.286 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 17 -16.572 -47.577 -11.034 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 18 -13.820 -49.302 -12.452 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 18 -16.072 -46.248 -15.448 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 18 -14.193 -45.565 -15.440 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 19 -12.572 -47.717 -18.526 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 19 -11.316 -43.762 -19.871 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 19 -9.679 -44.023 -18.753 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 20 -7.012 -45.002 -19.886 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 20 -5.592 -41.413 -21.135 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 20 -4.486 -42.322 -19.739 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 21 -1.846 -46.160 -20.104 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 21 1.851 -43.702 -18.159 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 21 0.597 -42.181 -17.826 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 22 -0.935 -44.474 -13.460 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 22 0.737 -47.150 -10.606 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 22 2.196 -47.283 -11.966 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 23 1.605 -43.150 -9.076 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 23 -0.907 -44.532 -8.379 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 23 0.084 -45.552 -6.974 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 24 -0.288 -39.808 -6.875 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 24 -0.851 -39.598 -9.848 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 24 -0.973 -37.844 -9.910 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 24 -2.803 -42.524 -12.620 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 24 -3.871 -43.106 -8.186 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 24 -3.819 -44.197 -8.175 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 24 -4.905 -42.800 -8.367 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 24 -3.553 -42.725 -7.213 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 25 -3.358 -35.086 -9.246 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 25 -4.802 -34.478 -13.253 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 25 -5.911 -36.082 -12.814 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 26 -8.469 -33.023 -11.817 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 26 -11.253 -36.042 -14.028 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 26 -12.389 -34.700 -13.964 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 26 -11.199 -40.329 -12.730 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 26 -8.301 -38.086 -10.051 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 26 -7.443 -38.722 -10.230 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 26 -8.832 -38.407 -9.162 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 26 -7.990 -37.053 -9.951 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 27 -14.716 -33.051 -12.159 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 27 -15.996 -37.570 -11.264 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 27 -17.607 -36.899 -11.042 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 27 -13.706 -40.805 -9.788 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 27 -11.445 -36.949 -8.816 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 27 -10.468 -37.260 -9.203 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 27 -11.483 -37.177 -7.743 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 27 -11.539 -35.864 -8.942 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 28 -19.177 -35.545 -7.971 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 28 -19.120 -39.341 -5.802 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 28 -17.743 -38.433 -4.673 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 29 -20.934 -37.271 -2.335 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 29 -16.869 -36.703 -0.949 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 29 -18.172 -35.364 -0.236 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 30 -21.273 -40.595 2.379 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 30 -17.654 -42.572 3.892 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 30 -18.674 -43.074 5.234 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 30 -13.561 -41.411 4.284 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 30 -15.792 -38.112 1.967 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 30 -15.188 -38.123 1.060 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 30 -15.415 -37.345 2.646 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 30 -16.827 -37.889 1.710 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 31 -18.546 -40.099 7.538 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 31 -15.197 -42.324 9.515 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 31 -14.913 -40.348 9.399 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 32 -15.130 -39.217 12.748 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 32 -11.079 -37.422 12.586 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 32 -12.136 -35.859 11.927 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 33 -12.038 -34.754 15.822 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 33 -9.583 -31.153 15.236 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 33 -11.357 -30.298 14.894 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 34 -11.645 -29.595 18.593 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 34 -13.790 -26.325 15.905 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 34 -13.456 -25.226 17.237 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 34 -17.489 -26.893 13.910 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 34 -15.915 -31.005 15.168 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 34 -16.000 -31.489 14.198 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 34 -16.813 -31.199 15.755 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 34 -15.046 -31.391 15.695 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 35 -14.218 -23.727 20.216 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 35 -17.104 -21.055 18.151 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 35 -18.442 -22.432 18.707 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 36 -19.068 -21.124 23.276 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 36 -17.763 -17.791 20.820 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 36 -19.089 -18.997 19.934 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 37 -22.395 -16.451 22.308 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 37 -24.179 -18.760 23.491 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 37 -25.883 -18.680 23.058 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 37 -26.965 -23.035 20.243 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 37 -23.039 -23.152 22.700 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 37 -22.519 -23.862 22.064 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 37 -23.520 -23.673 23.524 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 37 -22.338 -22.418 23.086 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 38 -26.633 -13.277 19.408 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 38 -28.011 -15.234 15.542 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 38 -29.332 -14.090 15.743 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 38 -28.381 -19.477 15.415 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 38 -24.680 -18.612 18.027 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 38 -23.994 -19.246 17.473 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 38 -25.075 -19.151 18.884 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 38 -24.168 -17.714 18.359 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 39 -32.019 -13.367 19.512 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 39 -35.512 -15.628 17.665 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 39 -34.904 -17.258 18.650 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 40 -37.410 -16.827 21.581 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 40 -38.216 -21.032 19.948 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 40 -36.859 -21.710 21.251 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 41 -40.471 -22.236 23.019 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 41 -38.497 -26.381 21.692 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 41 -37.402 -26.360 23.365 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 42 -40.296 -28.925 25.085 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 42 -37.971 -32.453 25.640 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 42 -37.276 -31.465 27.232 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 43 -40.778 -31.584 30.815 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 43 -36.804 -33.598 29.154 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 43 -35.733 -32.821 30.654 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 44 -36.950 -34.742 34.340 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 44 -36.975 -30.099 36.374 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 44 -36.093 -30.741 37.754 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 44 -40.194 -26.986 35.377 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 44 -41.888 -31.268 35.875 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 44 -42.577 -31.214 35.029 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 44 -42.425 -31.003 36.790 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 44 -41.516 -32.291 35.966 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 45 -36.715 -32.060 41.312 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 45 -35.783 -28.957 43.880 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 45 -36.817 -27.921 42.518 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 46 -37.647 -29.865 45.236 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 46 -38.954 -32.065 48.553 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 46 -40.183 -30.777 49.462 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 47 -41.122 -33.990 47.163 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 47 -39.991 -36.324 43.439 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 47 -38.612 -36.744 44.447 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 47 -42.142 -32.878 40.902 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 47 -41.258 -36.877 38.803 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 47 -40.529 -36.464 38.108 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 47 -42.228 -36.953 38.313 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 47 -40.935 -37.865 39.125 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 48 -34.836 -33.980 46.967 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 48 -34.247 -30.593 44.175 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 48 -32.922 -29.921 45.513 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 49 -32.366 -32.002 43.503 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 49 -28.162 -34.067 43.613 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 49 -29.574 -35.354 43.022 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 50 -27.674 -34.163 37.537 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 50 -24.467 -31.752 35.884 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 50 -23.930 -31.616 37.805 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 51 -21.481 -35.240 37.145 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 51 -19.293 -32.783 40.565 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 51 -17.981 -33.930 40.327 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 51 -21.156 -31.214 44.058 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 51 -24.475 -33.028 41.483 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 51 -25.158 -32.184 41.542 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 51 -24.727 -33.760 42.250 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 51 -24.545 -33.489 40.501 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 52 -16.311 -37.090 40.680 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 52 -18.915 -37.735 42.869 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 52 -18.717 -37.639 44.614 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 52 -21.852 -34.930 46.653 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 52 -22.711 -35.704 42.160 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 52 -23.276 -34.793 41.921 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 52 -23.431 -36.492 42.429 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 52 -22.181 -36.024 41.253 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 53 -16.270 -38.745 47.055 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 53 -14.784 -40.468 50.423 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 53 -16.611 -39.764 50.825 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 54 -19.946 -43.324 47.273 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 54 -20.610 -44.731 51.904 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 54 -20.517 -42.948 52.804 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 55 -25.728 -41.845 50.833 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 55 -25.496 -40.163 53.246 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 55 -25.899 -38.663 51.988 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 56 -30.228 -38.154 51.931 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 56 -27.012 -36.496 55.475 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 56 -28.129 -35.213 55.926 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 56 -22.825 -36.139 55.757 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 56 -24.061 -36.454 51.364 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 56 -23.429 -37.289 51.105 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 56 -23.568 -35.515 51.155 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 56 -25.009 -36.514 50.854 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 57 -29.220 -31.548 55.145 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 57 -25.097 -30.193 56.664 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 57 -24.482 -30.254 54.762 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 58 -24.518 -26.833 53.718 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 58 -23.111 -29.003 49.532 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 58 -22.556 -27.387 49.114 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 58 -26.080 -31.021 47.059 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 58 -27.857 -31.177 51.226 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 58 -27.975 -32.268 51.261 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 58 -28.814 -30.737 50.912 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 58 -27.635 -30.824 52.242 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 59 -26.947 -23.799 51.684 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 59 -29.155 -25.839 48.714 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 59 -29.900 -24.011 49.031 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 60 -27.798 -22.604 43.866 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 60 -26.294 -24.433 41.850 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 60 -28.192 -24.836 41.369 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 61 -25.836 -20.996 40.580 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 61 -28.192 -20.447 37.201 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 61 -28.636 -21.816 36.189 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 61 -32.954 -24.478 38.793 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 61 -33.150 -20.147 37.406 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 61 -33.742 -19.794 38.247 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 61 -33.807 -20.393 36.572 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 61 -32.450 -19.372 37.101 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 62 -24.892 -26.362 35.480 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 62 -25.508 -29.318 35.437 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 62 -26.756 -28.816 33.957 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 63 -24.304 -29.520 30.794 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 63 -26.784 -32.810 29.437 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 63 -27.747 -31.309 28.533 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 64 -25.857 -32.198 25.457 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 64 -29.561 -33.326 23.347 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 64 -29.470 -31.468 22.616 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 65 -24.561 -33.251 22.641 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 65 -22.660 -34.307 20.425 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 65 -22.146 -32.811 19.657 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 65 -17.505 -31.658 21.293 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 65 -18.999 -35.472 23.429 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 65 -18.567 -35.271 24.406 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 65 -18.323 -36.098 22.849 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 65 -19.954 -35.978 23.547 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 66 -26.159 -31.525 20.897 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 66 -30.076 -29.907 18.417 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 66 -29.520 -28.010 18.717 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 67 -29.275 -29.938 14.896 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 67 -33.512 -29.189 14.103 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 67 -32.743 -27.399 13.655 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 68 -32.093 -26.807 9.970 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 68 -32.445 -22.898 9.416 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 68 -30.524 -22.848 9.969 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 69 -28.710 -26.588 5.970 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 69 -28.961 -29.684 9.940 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 69 -28.178 -30.981 8.636 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 70 -27.559 -26.968 10.093 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 70 -26.307 -22.356 10.906 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 70 -24.395 -22.932 10.799 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 71 -22.732 -21.982 7.036 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 71 -19.662 -20.060 9.535 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 71 -18.701 -21.808 9.402 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 72 -16.488 -21.067 6.058 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 72 -13.557 -22.127 9.170 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 72 -13.944 -24.078 8.968 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 73 -10.673 -23.473 7.024 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 73 -11.075 -27.648 7.213 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 73 -10.162 -26.936 5.583 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 74 -6.638 -23.487 10.186 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 74 -6.069 -26.559 10.279 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 74 -5.057 -27.169 11.582 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 74 -7.589 -30.775 13.742 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 74 -9.139 -29.238 9.667 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 74 -10.174 -29.483 9.851 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 74 -8.638 -30.046 9.151 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 74 -9.055 -28.318 9.108 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 75 -5.694 -22.940 14.256 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 75 -4.613 -19.869 11.382 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 75 -5.764 -21.322 10.635 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 76 -10.780 -20.601 11.203 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 76 -12.213 -24.567 12.417 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 76 -13.814 -23.877 12.185 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 76 -10.029 -28.159 13.795 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 76 -9.349 -24.214 16.008 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 76 -8.257 -24.213 16.021 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 76 -9.718 -24.649 16.941 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 76 -9.706 -23.186 15.930 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 77 -13.804 -18.815 13.845 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 77 -13.688 -14.723 11.668 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 77 -15.608 -14.963 11.167 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 78 -16.944 -12.884 14.349 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 78 -18.724 -10.410 11.033 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 78 -20.249 -11.701 10.983 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 79 -22.947 -12.864 13.381 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 79 -25.558 -11.644 10.030 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 79 -26.190 -13.465 10.557 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 80 -29.376 -12.206 12.077 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 80 -31.098 -14.530 8.864 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 80 -31.137 -15.951 10.269 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DT A 81 -34.671 -12.465 11.504 1.00 0.00 H Missing atom added: HETATM 25 H2' DT A 81 -35.225 -16.765 9.074 1.00 0.00 H Missing atom added: HETATM 26 H2'2 DT A 81 -36.939 -16.437 8.855 1.00 0.00 H Missing atom added: HETATM 28 H3 DT A 81 -32.916 -20.593 9.550 1.00 0.00 H Missing atom added: HETATM 19 C7 DT A 81 -33.192 -18.138 13.450 1.00 0.00 C Missing atom added: HETATM 30 H72 DT A 81 -32.136 -18.206 13.730 1.00 0.00 H Missing atom added: HETATM 29 H71 DT A 81 -33.744 -18.933 13.967 1.00 0.00 H Missing atom added: HETATM 31 H73 DT A 81 -33.581 -17.171 13.785 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 82 -39.318 -18.019 10.770 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 82 -40.461 -19.535 7.165 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 82 -40.023 -20.952 8.506 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 83 -43.106 -22.620 9.807 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 83 -40.850 -26.487 9.713 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 83 -40.616 -26.091 11.658 1.00 0.00 H Missing atom added: HETATM 22 H5'2 DC A 84 -44.825 -28.012 11.653 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DC A 84 -42.537 -31.379 13.512 1.00 0.00 H Missing atom added: HETATM 25 H2' DC A 84 -42.682 -30.379 15.237 1.00 0.00 H Missing atom added: HETATM 24 H5'2 DA A 85 -47.458 -32.136 14.133 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DA A 85 -45.544 -36.005 16.173 1.00 0.00 H Missing atom added: HETATM 27 H2' DA A 85 -45.487 -35.045 17.926 1.00 0.00 H Missing atom added: HETATM 25 H5'2 DG A 86 -48.829 -35.697 20.168 1.00 0.00 H Missing atom added: HETATM 11 H2'2 DG A 86 -46.756 -34.757 24.117 1.00 0.00 H Missing atom added: HETATM 28 H2' DG A 86 -47.168 -32.825 23.806 1.00 0.00 H Number of atoms: 2717 Number of residues: 86 Building intraresidual bonds... Warning: Bond expected, but some of the atoms are missing: P OP2, residue No. A 1 Warning: Bond expected, but some of the atoms are missing: P OP1, residue No. A 1 Building intraresidual angles... Warning: Angle expected, but some of the atoms are missing: OP2 P O5', residue No. A 1 Warning: Angle expected, but some of the atoms are missing: OP1 P O5', residue No. A 1 Warning: Angle expected, but some of the atoms are missing: OP1 P OP2, residue No. A 1 Building intraresidual dihedrals... Warning: Dihedral expected, but some of the atoms are missing: OP2 P O5' C5', residue No. A 1 Warning: Dihedral expected, but some of the atoms are missing: OP1 P O5' C5', residue No. A 1 Building intraresidual impropers... Building interresidual bonds... Building interresidual angles... Internal Warning: unknown atoms in angle: H5 C2 N* Internal Warning: unknown atoms in angle: H5 C2 NB Internal Warning: unknown atoms in angle: N* C2 NB Internal Warning: unknown atoms in angle: CB N* C2 Internal Warning: unknown atoms in angle: C2 N* CT Internal Warning: unknown atoms in angle: CB NB C2 Internal Warning: unknown atoms in angle: C1 C NA Internal Warning: unknown atoms in angle: C1 C O Internal Warning: unknown atoms in angle: C1 CA N2 Internal Warning: unknown atoms in angle: C1 CA NC Internal Warning: unknown atoms in angle: C C1 C1 Internal Warning: unknown atoms in angle: C C1 CT Internal Warning: unknown atoms in angle: C C1 HA Internal Warning: unknown atoms in angle: C C1 H4 Internal Warning: unknown atoms in angle: CA C1 C1 Internal Warning: unknown atoms in angle: CA C1 HA Internal Warning: unknown atoms in angle: CA C1 H4 Internal Warning: unknown atoms in angle: C1 C1 CT Internal Warning: unknown atoms in angle: C1 C1 HA Internal Warning: unknown atoms in angle: C1 C1 H4 Internal Warning: unknown atoms in angle: C1 C1 N* Internal Warning: unknown atoms in angle: H4 C1 N* Internal Warning: unknown atoms in angle: H1 CT C1 Internal Warning: unknown atoms in angle: HC CT C1 Internal Warning: unknown atoms in angle: C N* C1 Internal Warning: unknown atoms in angle: C1 N* CT Building interresidual dihedrals... Internal Warning: unknown atom(s) in dihedral: X C2 N* X Internal Warning: unknown atom(s) in dihedral: X C2 NB X Internal Warning: unknown atom(s) in dihedral: X C C1 X Internal Warning: unknown atom(s) in dihedral: X CA C1 X Internal Warning: unknown atom(s) in dihedral: X C1 C1 X Internal Warning: unknown atom(s) in dihedral: X C1 CT X Internal Warning: unknown atom(s) in dihedral: X C1 N* X Internal Warning: unknown atom(s) in dihedral: HC CT C1 C1 Internal Warning: unknown atom(s) in dihedral: HC CT C1 C1 Internal Warning: unknown atom(s) in dihedral: C1 C1 C O Internal Warning: unknown atom(s) in dihedral: C1 C1 C O Internal Warning: unknown atom(s) in dihedral: OS CT N* C2 Internal Warning: unknown atom(s) in dihedral: OS CT N* C2 Internal Warning: unknown atom(s) in dihedral: OS CT N* C2 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Internal Warning: unknown atom(s) in dihedral: OS CT N* C1 Number of bonds built: 2927 Number of angles built: 5320 Number of dihedrals built: 7943 Number of impropers built: 572 ----------------------------------------------------------------------------- End of molecule (chain) ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Building interresidual nonbonded pairs & H-bonds (it may take a while)... Number of electrostatic pairs: 3681439 Number of van der Waals pairs: 337579 Number of H-bonds built: 40 Number of spring restraints: 0 Number of positional restraints: 0 Number of base pairs built: 8 Number of molecules (chains) read: 1 ----------------------------------------------------------------------------- Performing minimization step: 1. Total energy = 284236.0972 kcal/mol (282676.4951 without restraints) Performing minimization step: 2. Total energy = 271594.6443 kcal/mol (270160.4841 without restraints) Performing minimization step: 3. Total energy = 259964.9121 kcal/mol (258644.3397 without restraints) Performing minimization step: 4. Total energy = 249251.3954 kcal/mol (248033.6994 without restraints) Performing minimization step: 5. Total energy = 239367.7796 kcal/mol (238243.2775 without restraints) Performing minimization step: 6. Total energy = 230236.0333 kcal/mol (229195.9708 without restraints) Performing minimization step: 7. Total energy = 221785.6036 kcal/mol (220822.0652 without restraints) Performing minimization step: 8. Total energy = 213952.6986 kcal/mol (213058.5274 without restraints) Performing minimization step: 9. Total energy = 206679.6477 kcal/mol (205848.3743 without restraints) Performing minimization step: 10. Total energy = 199914.3304 kcal/mol (199140.1093 without restraints) Performing minimization step: 11. Total energy = 193609.6636 kcal/mol (192887.2157 without restraints) Performing minimization step: 12. Total energy = 187723.1402 kcal/mol (187047.7010 without restraints) Performing minimization step: 13. Total energy = 182216.4121 kcal/mol (181583.6851 without restraints) Performing minimization step: 14. Total energy = 177054.9116 kcal/mol (176461.0255 without restraints) Performing minimization step: 15. Total energy = 172207.5054 kcal/mol (171648.9752 without restraints) Performing minimization step: 16. Total energy = 167646.1786 kcal/mol (167119.8698 without restraints) Performing minimization step: 17. Total energy = 163345.7438 kcal/mol (162848.8394 without restraints) Performing minimization step: 18. Total energy = 159283.5720 kcal/mol (158813.5424 without restraints) Performing minimization step: 19. Total energy = 155439.3475 kcal/mol (154993.9221 without restraints) Performing minimization step: 20. Total energy = 151794.8382 kcal/mol (151371.9797 without restraints) Performing minimization step: 21. Total energy = 148333.6866 kcal/mol (147931.5675 without restraints) Performing minimization step: 22. Total energy = 145041.2164 kcal/mol (144658.1968 without restraints) Performing minimization step: 23. Total energy = 141904.2571 kcal/mol (141538.8652 without restraints) Performing minimization step: 24. Total energy = 138910.9816 kcal/mol (138561.8951 without restraints) Performing minimization step: 25. Total energy = 136050.7606 kcal/mol (135716.7907 without restraints) Performing minimization step: 26. Total energy = 133314.0304 kcal/mol (132994.1067 without restraints) Performing minimization step: 27. Total energy = 130692.1737 kcal/mol (130385.3309 without restraints) Performing minimization step: 28. Total energy = 128177.4139 kcal/mol (127882.7802 without restraints) Performing minimization step: 29. Total energy = 125762.7188 kcal/mol (125479.5051 without restraints) Performing minimization step: 30. Total energy = 123441.7166 kcal/mol (123169.2069 without restraints) Performing minimization step: 31. Total energy = 121208.6209 kcal/mol (120946.1644 without restraints) Performing minimization step: 32. Total energy = 119058.1644 kcal/mol (118805.1679 without restraints) Performing minimization step: 33. Total energy = 116985.5407 kcal/mol (116741.4623 without restraints) Performing minimization step: 34. Total energy = 114986.3528 kcal/mol (114750.6959 without restraints) Performing minimization step: 35. Total energy = 113056.5681 kcal/mol (112828.8770 without restraints) Performing minimization step: 36. Total energy = 111192.4785 kcal/mol (110972.3333 without restraints) Performing minimization step: 37. Total energy = 109390.6660 kcal/mol (109177.6792 without restraints) Performing minimization step: 38. Total energy = 107647.9722 kcal/mol (107441.7855 without restraints) Performing minimization step: 39. Total energy = 105961.4716 kcal/mol (105761.7525 without restraints) Performing minimization step: 40. Total energy = 104328.4481 kcal/mol (104134.8876 without restraints) Performing minimization step: 41. Total energy = 102746.3741 kcal/mol (102558.6844 without restraints) Performing minimization step: 42. Total energy = 101212.8931 kcal/mol (101030.8056 without restraints) Performing minimization step: 43. Total energy = 99725.8031 kcal/mol (99549.0665 without restraints) Performing minimization step: 44. Total energy = 98283.0431 kcal/mol (98111.4219 without restraints) Performing minimization step: 45. Total energy = 96882.6801 kcal/mol (96715.9534 without restraints) Performing minimization step: 46. Total energy = 95522.8988 kcal/mol (95360.8589 without restraints) Performing minimization step: 47. Total energy = 94201.9904 kcal/mol (94044.4416 without restraints) Performing minimization step: 48. Total energy = 92918.3457 kcal/mol (92765.1037 without restraints) Performing minimization step: 49. Total energy = 91670.4469 kcal/mol (91521.3375 without restraints) Performing minimization step: 50. Total energy = 90456.8596 kcal/mol (90311.7183 without restraints) Performing minimization step: 51. Total energy = 89276.2272 kcal/mol (89134.8982 without restraints) Performing minimization step: 52. Total energy = 88127.2658 kcal/mol (87989.6019 without restraints) Performing minimization step: 53. Total energy = 87008.7586 kcal/mol (86874.6198 without restraints) Performing minimization step: 54. Total energy = 85919.5511 kcal/mol (85788.8046 without restraints) Performing minimization step: 55. Total energy = 84858.5472 kcal/mol (84731.0670 without restraints) Performing minimization step: 56. Total energy = 83824.7056 kcal/mol (83700.3721 without restraints) Performing minimization step: 57. Total energy = 82817.0366 kcal/mol (82695.7354 without restraints) Performing minimization step: 58. Total energy = 81834.5971 kcal/mol (81716.2198 without restraints) Performing minimization step: 59. Total energy = 80876.4900 kcal/mol (80760.9334 without restraints) Performing minimization step: 60. Total energy = 79941.8605 kcal/mol (79829.0261 without restraints) Performing minimization step: 61. Total energy = 79029.8940 kcal/mol (78919.6878 without restraints) Performing minimization step: 62. Total energy = 78139.8120 kcal/mol (78032.1444 without restraints) Performing minimization step: 63. Total energy = 77270.8733 kcal/mol (77165.6587 without restraints) Performing minimization step: 64. Total energy = 76422.3693 kcal/mol (76319.5259 without restraints) Performing minimization step: 65. Total energy = 75593.6223 kcal/mol (75493.0721 without restraints) Performing minimization step: 66. Total energy = 74783.9851 kcal/mol (74685.6534 without restraints) Performing minimization step: 67. Total energy = 73992.8393 kcal/mol (73896.6546 without restraints) Performing minimization step: 68. Total energy = 73219.5924 kcal/mol (73125.4863 without restraints) Performing minimization step: 69. Total energy = 72463.6774 kcal/mol (72371.5845 without restraints) Performing minimization step: 70. Total energy = 71724.5514 kcal/mol (71634.4090 without restraints) Performing minimization step: 71. Total energy = 71001.6942 kcal/mol (70913.4421 without restraints) Performing minimization step: 72. Total energy = 70294.6071 kcal/mol (70208.1878 without restraints) Performing minimization step: 73. Total energy = 69602.8121 kcal/mol (69518.1702 without restraints) Performing minimization step: 74. Total energy = 68925.8503 kcal/mol (68842.9329 without restraints) Performing minimization step: 75. Total energy = 68263.2813 kcal/mol (68182.0373 without restraints) Performing minimization step: 76. Total energy = 67614.6827 kcal/mol (67535.0633 without restraints) Killed /home/ubuntu/rna-tools//opt/qrnas/ Save to C12MA1_refx.pdb Traceback (most recent call last): File "/home/ubuntu/miniconda3/bin/rna_refinement.py", line 7, in exec(compile(f.read(), __file__, 'exec')) File "/home/ubuntu/rna-tools/rna_tools/tools/rna_refinement/rna_refinement.py", line 181, in q.run(args.fn, output_file, steps=args.steps, interactive=args.interactive, verbose=args.verbose) File "/home/ubuntu/rna-tools/rna_tools/tools/rna_refinement/rna_refinement.py", line 156, in run copyfile(qrnas_outputfile, outputfile) File "/home/ubuntu/miniconda3/lib/python3.8/shutil.py", line 264, in copyfile with open(src, 'rb') as fsrc, open(dst, 'wb') as fdst: FileNotFoundError: [Errno 2] No such file or directory: '/home/ubuntu/rna-tools/rna_tools/tools/webserver-engine/media/jobs/792fb4b2/tmp/C12MA1_refx/C12MA1_refx.pdb' DONE!