Amber8 Module: ptraj ASP GLN ILE LEU ILE GLU ILE WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT ... WAT WAT WAT WAT Scanning Box Successfully completed readParm. PTRAJ: Processing input file... Input is from standard input PTRAJ: trajin trj.5 1 100 1 PTRAJ: dihedral phi_1 :1@C :2@N :2@CA :2@C out phi_1 Mask [:1@C] represents 1 atoms Mask [:2@N] represents 1 atoms Mask [:2@CA] represents 1 atoms Mask [:2@C] represents 1 atoms PTRAJ: dihedral psi_1 :1@N :1@CA :1@C :2@N out psi_1 Mask [:1@N] represents 1 atoms Mask [:1@CA] represents 1 atoms Mask [:1@C] represents 1 atoms Mask [:2@N] represents 1 atoms PTRAJ: dihedral omega_1 :1@CA :1@C :2@N :2@CA out omega_1 Mask [:1@CA] represents 1 atoms Mask [:1@C] represents 1 atoms Mask [:2@N] represents 1 atoms Mask [:2@CA] represents 1 atoms PTRAJ: dihedral phi_2 :2@C :3@N :3@CA :3@C out phi_2 Mask [:2@C] represents 1 atoms Mask [:3@N] represents 1 atoms Mask [:3@CA] represents 1 atoms Mask [:3@C] represents 1 atoms PTRAJ: dihedral psi_2 :2@N :2@CA :2@C :3@N out psi_2 Mask [:2@N] represents 1 atoms Mask [:2@CA] represents 1 atoms Mask [:2@C] represents 1 atoms Mask [:3@N] represents 1 atoms PTRAJ: dihedral omega_2 :2@CA :2@C :3@N :3@CA out omega_2 Mask [:2@CA] represents 1 atoms Mask [:2@C] represents 1 atoms Mask [:3@N] represents 1 atoms Mask [:3@CA] represents 1 atoms PTRAJ: dihedral phi_3 :3@C :4@N :4@CA :4@C out phi_3 Mask [:3@C] represents 1 atoms Mask [:4@N] represents 1 atoms Mask [:4@CA] represents 1 atoms Mask [:4@C] represents 1 atoms PTRAJ: dihedral psi_3 :3@N :3@CA :3@C :4@N out psi_3 Mask [:3@N] represents 1 atoms Mask [:3@CA] represents 1 atoms Mask [:3@C] represents 1 atoms Mask [:4@N] represents 1 atoms PTRAJ: dihedral omega_3 :3@CA :3@C :4@N :4@CA out omega_3 Mask [:3@CA] represents 1 atoms Mask [:3@C] represents 1 atoms Mask [:4@N] represents 1 atoms Mask [:4@CA] represents 1 atoms PTRAJ: dihedral phi_4 :4@C :5@N :5@CA :5@C out phi_4 Mask [:4@C] represents 1 atoms Mask [:5@N] represents 1 atoms Mask [:5@CA] represents 1 atoms Mask [:5@C] represents 1 atoms PTRAJ: dihedral psi_4 :4@N :4@CA :4@C :5@N out psi_4 Mask [:4@N] represents 1 atoms Mask [:4@CA] represents 1 atoms Mask [:4@C] represents 1 atoms Mask [:5@N] represents 1 atoms PTRAJ: dihedral omega_4 :4@CA :4@C :5@N :5@CA out omega_4 Mask [:4@CA] represents 1 atoms Mask [:4@C] represents 1 atoms Mask [:5@N] represents 1 atoms Mask [:5@CA] represents 1 atoms PTRAJ: dihedral phi_5 :5@C :6@N :6@CA :6@C out phi_5 Mask [:5@C] represents 1 atoms Mask [:6@N] represents 1 atoms Mask [:6@CA] represents 1 atoms Mask [:6@C] represents 1 atoms PTRAJ: dihedral psi_5 :5@N :5@CA :5@C :6@N out psi_5 Mask [:5@N] represents 1 atoms Mask [:5@CA] represents 1 atoms Mask [:5@C] represents 1 atoms Mask [:6@N] represents 1 atoms PTRAJ: dihedral omega_5 :5@CA :5@C :6@N :6@CA out omega_5 Mask [:5@CA] represents 1 atoms Mask [:5@C] represents 1 atoms Mask [:6@N] represents 1 atoms Mask [:6@CA] represents 1 atoms PTRAJ: dihedral phi_6 :6@C :7@N :7@CA :7@C out phi_6 Mask [:6@C] represents 1 atoms Mask [:7@N] represents 1 atoms Mask [:7@CA] represents 1 atoms Mask [:7@C] represents 1 atoms PTRAJ: dihedral psi_6 :6@N :6@CA :6@C :7@N out psi_6 Mask [:6@N] represents 1 atoms Mask [:6@CA] represents 1 atoms Mask [:6@C] represents 1 atoms Mask [:7@N] represents 1 atoms PTRAJ: dihedral omega_6 :6@CA :6@C :7@N :7@CA out omega_6 Mask [:6@CA] represents 1 atoms Mask [:6@C] represents 1 atoms Mask [:7@N] represents 1 atoms Mask [:7@CA] represents 1 atoms PTRAJ: distance end_to_end :1@N :7@N out dist_end_to_end.list Mask [:1@N] represents 1 atoms Mask [:7@N] represents 1 atoms PTRAJ: average avgb4.pdb pdb Mask [*] represents 4854 atoms PTRAJ: rms first :1-1584 Mask [:1-1584] represents 4854 atoms PTRAJ: center origin :1-7 Mask [:1-7] represents 123 atoms PTRAJ: image origin center Mask [*] represents 4854 atoms PTRAJ: grid grid.list 9 3.0 13 3.0 9 3.0 :WAT max 0.8 WARNING in ptraj(): grid -- number of grid points must be even! Incrementing NX by 1 to 10 WARNING in ptraj(): grid -- number of grid points must be even! Incrementing NY by 1 to 14 WARNING in ptraj(): grid -- number of grid points must be even! Incrementing NZ by 1 to 10 Mask [:WAT] represents 4731 atoms PTRAJ: average avg.pdb pdb Mask [*] represents 4854 atoms PTRAJ: trajout test.pdb PDB PTRAJ: donor mask :1-7@O Mask [:1-7@O] represents 7 atoms PTRAJ: acceptor WAT O H1 PTRAJ: acceptor WAT O H2 PTRAJ: hbond solventacceptor O H1 solventacceptor O H2 solventneighbor 2 series hbond PTRAJ: watershell :1-7 watershell.list Mask [:1-7] represents 123 atoms Mask [:WAT] represents 4731 atoms PTRAJ: strip :WAT Mask [:WAT] represents 4731 atoms PTRAJ: trajout trj.peptide nobox PTRAJ: Successfully read the input file. Coordinate processing will occur on 100 frames. Summary of I/O and actions follows: INPUT COORDINATE FILES File (trj.5) is an AMBER trajectory (with box info) with 100 sets OUTPUT COORDINATE FILE File (trj.peptide) is an AMBER trajectory ACTIONS 1> DIHEDRAL: saved to array named phi_1 Atom selection 1 is :1@C Atom selection 2 is :2@N Atom selection 3 is :2@CA Atom selection 4 is :2@C Data will be dumped to a file named phi_1 7> DIHEDRAL: saved to array named psi_1 Atom selection 1 is :1@N Atom selection 2 is :1@CA Atom selection 3 is :1@C Atom selection 4 is :2@N Data will be dumped to a file named psi_1 7> DIHEDRAL: saved to array named omega_1 Atom selection 1 is :1@CA Atom selection 2 is :1@C Atom selection 3 is :2@N Atom selection 4 is :2@CA Data will be dumped to a file named omega_1 7> DIHEDRAL: saved to array named phi_2 Atom selection 1 is :2@C Atom selection 2 is :3@N Atom selection 3 is :3@CA Atom selection 4 is :3@C Data will be dumped to a file named phi_2 7> DIHEDRAL: saved to array named psi_2 Atom selection 1 is :2@N Atom selection 2 is :2@CA Atom selection 3 is :2@C Atom selection 4 is :3@N Data will be dumped to a file named psi_2 7> DIHEDRAL: saved to array named omega_2 Atom selection 1 is :2@CA Atom selection 2 is :2@C Atom selection 3 is :3@N Atom selection 4 is :3@CA Data will be dumped to a file named omega_2 7> DIHEDRAL: saved to array named phi_3 Atom selection 1 is :3@C Atom selection 2 is :4@N Atom selection 3 is :4@CA Atom selection 4 is :4@C Data will be dumped to a file named phi_3 7> DIHEDRAL: saved to array named psi_3 Atom selection 1 is :3@N Atom selection 2 is :3@CA Atom selection 3 is :3@C Atom selection 4 is :4@N Data will be dumped to a file named psi_3 7> DIHEDRAL: saved to array named omega_3 Atom selection 1 is :3@CA Atom selection 2 is :3@C Atom selection 3 is :4@N Atom selection 4 is :4@CA Data will be dumped to a file named omega_3 7> DIHEDRAL: saved to array named phi_4 Atom selection 1 is :4@C Atom selection 2 is :5@N Atom selection 3 is :5@CA Atom selection 4 is :5@C Data will be dumped to a file named phi_4 7> DIHEDRAL: saved to array named psi_4 Atom selection 1 is :4@N Atom selection 2 is :4@CA Atom selection 3 is :4@C Atom selection 4 is :5@N Data will be dumped to a file named psi_4 7> DIHEDRAL: saved to array named omega_4 Atom selection 1 is :4@CA Atom selection 2 is :4@C Atom selection 3 is :5@N Atom selection 4 is :5@CA Data will be dumped to a file named omega_4 7> DIHEDRAL: saved to array named phi_5 Atom selection 1 is :5@C Atom selection 2 is :6@N Atom selection 3 is :6@CA Atom selection 4 is :6@C Data will be dumped to a file named phi_5 7> DIHEDRAL: saved to array named psi_5 Atom selection 1 is :5@N Atom selection 2 is :5@CA Atom selection 3 is :5@C Atom selection 4 is :6@N Data will be dumped to a file named psi_5 7> DIHEDRAL: saved to array named omega_5 Atom selection 1 is :5@CA Atom selection 2 is :5@C Atom selection 3 is :6@N Atom selection 4 is :6@CA Data will be dumped to a file named omega_5 7> DIHEDRAL: saved to array named phi_6 Atom selection 1 is :6@C Atom selection 2 is :7@N Atom selection 3 is :7@CA Atom selection 4 is :7@C Data will be dumped to a file named phi_6 7> DIHEDRAL: saved to array named psi_6 Atom selection 1 is :6@N Atom selection 2 is :6@CA Atom selection 3 is :6@C Atom selection 4 is :7@N Data will be dumped to a file named psi_6 7> DIHEDRAL: saved to array named omega_6 Atom selection 1 is :6@CA Atom selection 2 is :6@C Atom selection 3 is :7@N Atom selection 4 is :7@CA Data will be dumped to a file named omega_6 7> DISTANCE: between the atoms selections center of mass will be saved to array named end_to_end Atom selection 1 is :1@N Atom selection 2 is :7@N Data will be dumped to a file named dist_end_to_end.list 7> AVERAGE: dumping the average of the coordinates to file avgb4.pdb start: 1 Stop [at final frame] Offset: 1 Atom selection * (All atoms are selected) Output file information: File (avgb4.pdb) is a PDB file 7> RMS to first frame using no mass weighting Atom selection follows * (All atoms are selected) 7> CENTER to origin via center of geometry, atom selection follows :1-7 7> IMAGE by molecule to origin using the center of mass, atom selection * (All atoms are selected) 7> GRID at origin will be dumped to filename grid.list as positive density Atom selection is :8-1584 grid points : 10 14 10 grid spacing: 3.000 3.000 3.000 7> AVERAGE: dumping the average of the coordinates to file avg.pdb start: 1 Stop [at final frame] Offset: 1 Atom selection * (All atoms are selected) Output file information: File (avg.pdb) is a PDB file 7> HBOND saved to series hbond, data will be sorted, intra-residue interactions will NOT be included, Distance cutoff is 3.00 angstroms, angle cutoff is 120.00 degrees Hydrogen bond information will be dumped for occupancies > 0.00 Estimated memory usage for this hbond call: 26.05 MB donors: 7 acceptors: 3154 7> WATER SHELL: Output to watershell.list The first shell will contain water < 3.400 angstroms from the solute; the second shell < 5.000 angstroms... The solute atoms are :1-7 The solvent atoms are :8-1584 7> STRIP: 4731 atoms will be removed from trajectory: :8-1584 Processing AMBER trajectory file trj.5 Set 1 ................................................. Set 50 ................................................. Set 100 PTRAJ: Successfully read in 100 sets and processed 100 sets. Dumping accumulated results (if any) PTRAJ DIHEDRAL dumping named values phi_1 PTRAJ DIHEDRAL dumping named values psi_1 PTRAJ DIHEDRAL dumping named values omega_1 PTRAJ DIHEDRAL dumping named values phi_2 PTRAJ DIHEDRAL dumping named values psi_2 PTRAJ DIHEDRAL dumping named values omega_2 PTRAJ DIHEDRAL dumping named values phi_3 PTRAJ DIHEDRAL dumping named values psi_3 PTRAJ DIHEDRAL dumping named values omega_3 PTRAJ DIHEDRAL dumping named values phi_4 PTRAJ DIHEDRAL dumping named values psi_4 PTRAJ DIHEDRAL dumping named values omega_4 PTRAJ DIHEDRAL dumping named values phi_5 PTRAJ DIHEDRAL dumping named values psi_5 PTRAJ DIHEDRAL dumping named values omega_5 PTRAJ DIHEDRAL dumping named values phi_6 PTRAJ DIHEDRAL dumping named values psi_6 PTRAJ DIHEDRAL dumping named values omega_6 PTRAJ DISTANCE dumping distance end_to_end PTRAJ GRID dumping atomic density PTRAJ GRID: grid max is 396.000 dumping a pseudo-pdb representing all points > 316.800 HETATM 1 XX XXX 1 -10.500 -13.500 -10.500 HETATM 2 XX XXX 2 -1.500 -10.500 -10.500 HETATM 3 XX XXX 3 -4.500 -7.500 -10.500 HETATM 4 XX XXX 4 -10.500 -10.500 -7.500 HETATM 5 XX XXX 5 -10.500 -4.500 -7.500 HETATM 6 XX XXX 6 -10.500 -1.500 -7.500 HETATM 7 XX XXX 7 -10.500 1.500 -7.500 HETATM 8 XX XXX 8 -1.500 13.500 -7.500 HETATM 9 XX XXX 9 1.500 13.500 -7.500 HETATM 10 XX XXX 10 -10.500 -7.500 -4.500 HETATM 11 XX XXX 11 1.500 -4.500 -4.500 HETATM 12 XX XXX 12 -10.500 -1.500 -4.500 HETATM 13 XX XXX 13 -10.500 1.500 -4.500 HETATM 14 XX XXX 14 -4.500 13.500 -4.500 HETATM 15 XX XXX 15 -1.500 13.500 -4.500 HETATM 16 XX XXX 16 1.500 13.500 -4.500 HETATM 17 XX XXX 17 4.500 13.500 -4.500 HETATM 18 XX XXX 18 -7.500 16.500 -4.500 HETATM 19 XX XXX 19 -4.500 16.500 -4.500 HETATM 20 XX XXX 20 -1.500 16.500 -4.500 HETATM 21 XX XXX 21 1.500 16.500 -4.500 HETATM 22 XX XXX 22 -10.500 -16.500 -1.500 HETATM 23 XX XXX 23 -10.500 -7.500 -1.500 HETATM 24 XX XXX 24 -10.500 -1.500 -1.500 HETATM 25 XX XXX 25 -10.500 4.500 -1.500 HETATM 26 XX XXX 26 -7.500 13.500 -1.500 HETATM 27 XX XXX 27 -4.500 13.500 -1.500 HETATM 28 XX XXX 28 -1.500 13.500 -1.500 HETATM 29 XX XXX 29 1.500 13.500 -1.500 HETATM 30 XX XXX 30 -7.500 16.500 -1.500 HETATM 31 XX XXX 31 -4.500 16.500 -1.500 HETATM 32 XX XXX 32 -1.500 16.500 -1.500 HETATM 33 XX XXX 33 1.500 16.500 -1.500 HETATM 34 XX XXX 34 4.500 16.500 -1.500 HETATM 35 XX XXX 35 -10.500 -1.500 1.500 HETATM 36 XX XXX 36 -4.500 13.500 1.500 HETATM 37 XX XXX 37 -1.500 13.500 1.500 HETATM 38 XX XXX 38 1.500 13.500 1.500 HETATM 39 XX XXX 39 4.500 13.500 1.500 HETATM 40 XX XXX 40 -7.500 16.500 1.500 HETATM 41 XX XXX 41 -4.500 16.500 1.500 HETATM 42 XX XXX 42 -1.500 16.500 1.500 HETATM 43 XX XXX 43 1.500 16.500 1.500 HETATM 44 XX XXX 44 4.500 16.500 1.500 HETATM 45 XX XXX 45 10.500 -16.500 4.500 HETATM 46 XX XXX 46 10.500 -13.500 4.500 HETATM 47 XX XXX 47 7.500 -10.500 4.500 HETATM 48 XX XXX 48 10.500 -10.500 4.500 HETATM 49 XX XXX 49 1.500 10.500 4.500 HETATM 50 XX XXX 50 -1.500 13.500 4.500 HETATM 51 XX XXX 51 1.500 13.500 4.500 HETATM 52 XX XXX 52 -7.500 16.500 4.500 HETATM 53 XX XXX 53 -4.500 16.500 4.500 HETATM 54 XX XXX 54 -1.500 16.500 4.500 HETATM 55 XX XXX 55 1.500 16.500 4.500 HETATM 56 XX XXX 56 7.500 -13.500 7.500 HETATM 57 XX XXX 57 10.500 -13.500 7.500 HETATM 58 XX XXX 58 7.500 -10.500 7.500 HETATM 59 XX XXX 59 10.500 -7.500 7.500 HETATM 60 XX XXX 60 10.500 -4.500 7.500 HETATM 61 XX XXX 61 -1.500 16.500 7.500 HETATM 62 XX XXX 62 -7.500 -1.500 10.500 HETATM 63 XX XXX 63 -1.500 4.500 10.500 HBOND SUMMARY: Data was saved to series hbond, data was sorted, intra-residue interactions are NOT included, Distance cutoff is 3.00 angstroms, angle cutoff is 120.00 degrees Hydrogen bond information dumped for occupancies > 0.00 Dumping schematic of time series after each h-bond, key follows: | . - o x * @ | 0-5% 5-20% 20-40% 40-60% 60-80% 80-95% 95-100% occupancy DONOR ACCEPTORH ACCEPTOR atom# :res@atom atom# :res@atom atom# :res@atom %occupied distance angle lifetime maxocc | 122 :7@O | 1745 :548@H1 1744 :548@O | 25.00 2.736 ( 0.12) 16.79 ( 6.30) 6.2 ( 5.0) 14 | @-x -| | 122 :7@O | 3483 :1127@H2 3481 :1127@O | 24.00 2.693 ( 0.11) 20.32 (11.49) 8.0 ( 7.9) 19 | -@* | | 122 :7@O | 2715 :871@H2 2713 :871@O | 23.00 2.671 ( 0.11) 17.27 ( 8.76) 11.5 ( 3.5) 15 | .*@| | 69 :4@O | 3183 :1027@H2 3181 :1027@O | 18.00 2.767 ( 0.10) 18.66 ( 7.59) 6.0 ( 3.7) 11 | *x | | 122 :7@O | 1263 :387@H2 1261 :387@O | 17.00 2.753 ( 0.11) 16.56 ( 8.32) 5.7 ( 3.3) 10 | -*- | | 122 :7@O | 2714 :871@H1 2713 :871@O | 15.00 2.696 ( 0.13) 13.19 ( 8.09) 5.0 ( 4.2) 11 | xx | | 14 :1@O | 3780 :1226@H2 3778 :1226@O | 15.00 2.720 ( 0.09) 19.08 ( 8.56) 5.0 ( 2.8) 7 |*o. | | 122 :7@O | 330 :76@H2 328 :76@O | 13.00 2.713 ( 0.11) 17.52 ( 7.57) 6.5 ( 5.5) 12 |.*. | | 122 :7@O | 627 :175@H2 625 :175@O | 12.00 2.720 ( 0.11) 19.10 (12.72) 12.0 ( 0.0) 12 | xo | | 122 :7@O | 368 :89@H1 367 :89@O | 12.00 2.690 ( 0.12) 19.28 ( 7.01) 12.0 ( 0.0) 12 | x- | | 122 :7@O | 1385 :428@H1 1384 :428@O | 11.00 2.722 ( 0.08) 15.77 ( 7.82) 11.0 ( 0.0) 11 | .* | | 122 :7@O | 329 :76@H1 328 :76@O | 11.00 2.714 ( 0.10) 18.81 (10.65) 5.5 ( 3.5) 9 |*.. | | 69 :4@O | 2651 :850@H1 2650 :850@O | 11.00 2.736 ( 0.10) 19.77 (13.25) 2.8 ( 1.9) 6 | -x | | 122 :7@O | 3482 :1127@H1 3481 :1127@O | 10.00 2.736 ( 0.14) 22.25 (14.27) 5.0 ( 3.0) 8 | * | | 122 :7@O | 761 :220@H1 760 :220@O | 10.00 2.681 ( 0.09) 17.43 ( 7.42) 5.0 ( 3.0) 8 | x. | | 103 :6@O | 3962 :1287@H1 3961 :1287@O | 10.00 2.721 ( 0.06) 19.60 (15.64) 2.5 ( 0.9) 3 |-o. | | 69 :4@O | 1358 :419@H1 1357 :419@O | 10.00 2.761 ( 0.07) 23.34 (12.18) 3.3 ( 1.2) 5 | x. | | 122 :7@O | 1746 :548@H2 1744 :548@O | 9.00 2.723 ( 0.15) 18.74 (11.60) 2.2 ( 1.3) 4 | x.| | 103 :6@O | 3689 :1196@H1 3688 :1196@O | 9.00 2.750 ( 0.08) 18.77 ( 7.13) 9.0 ( 0.0) 9 | * | | 88 :5@O | 1371 :423@H2 1369 :423@O | 9.00 2.734 ( 0.13) 16.69 ( 7.56) 3.0 ( 2.2) 6 |x . | | 69 :4@O | 4029 :1309@H2 4027 :1309@O | 9.00 2.740 ( 0.11) 14.52 ( 9.37) 3.0 ( 1.6) 5 |-o | | 122 :7@O | 882 :260@H2 880 :260@O | 8.00 2.749 ( 0.08) 26.03 (13.29) 2.0 ( 1.7) 5 | o..| | 88 :5@O | 4443 :1447@H2 4441 :1447@O | 8.00 2.722 ( 0.12) 36.30 ( 9.86) 2.7 ( 1.2) 4 | --. | | 88 :5@O | 3083 :994@H1 3082 :994@O | 8.00 2.766 ( 0.11) 21.59 (16.28) 2.7 ( 1.7) 5 | --| | 88 :5@O | 659 :186@H1 658 :186@O | 8.00 2.850 ( 0.10) 20.89 ( 9.19) 4.0 ( 0.0) 4 | -- | | 69 :4@O | 3881 :1260@H1 3880 :1260@O | 8.00 2.800 ( 0.06) 22.97 (11.13) 4.0 ( 2.0) 6 |x | | 69 :4@O | 2580 :826@H2 2578 :826@O | 8.00 2.786 ( 0.11) 15.79 ( 8.64) 4.0 ( 3.0) 7 | .x | | 50 :3@O | 281 :60@H1 280 :60@O | 8.00 2.789 ( 0.16) 25.24 (11.01) 8.0 ( 0.0) 8 | --| | 31 :2@O | 3021 :973@H2 3019 :973@O | 8.00 2.754 ( 0.06) 16.67 (12.97) 4.0 ( 2.0) 6 | .o | | 31 :2@O | 1445 :448@H1 1444 :448@O | 8.00 2.800 ( 0.12) 25.29 (17.26) 1.6 ( 0.5) 2 | . o | | 31 :2@O | 1391 :430@H1 1390 :430@O | 8.00 2.760 ( 0.13) 25.78 ( 9.66) 2.0 ( 0.7) 3 |o. | | 122 :7@O | 3284 :1061@H1 3283 :1061@O | 7.00 2.692 ( 0.13) 14.60 ( 7.39) 2.3 ( 1.2) 4 | --| | 122 :7@O | 2879 :926@H1 2878 :926@O | 7.00 2.680 ( 0.08) 21.41 (10.55) 7.0 ( 0.0) 7 |x | | 122 :7@O | 444 :114@H2 442 :114@O | 7.00 2.743 ( 0.09) 13.08 ( 7.71) 7.0 ( 0.0) 7 | x | | 103 :6@O | 3219 :1039@H2 3217 :1039@O | 7.00 2.767 ( 0.09) 24.87 (13.83) 3.5 ( 1.5) 5 |-- | | 103 :6@O | 3218 :1039@H1 3217 :1039@O | 7.00 2.748 ( 0.14) 19.86 ( 6.38) 3.5 ( 1.5) 5 |o . | | 88 :5@O | 4442 :1447@H1 4441 :1447@O | 7.00 2.802 ( 0.11) 20.21 (12.11) 2.3 ( 1.2) 4 | o. | | 88 :5@O | 3446 :1115@H1 3445 :1115@O | 7.00 2.823 ( 0.09) 28.79 (11.76) 2.3 ( 1.2) 4 | .o | | 88 :5@O | 3048 :982@H2 3046 :982@O | 7.00 2.768 ( 0.14) 13.81 ( 6.54) 7.0 ( 0.0) 7 | x | | 88 :5@O | 1413 :437@H2 1411 :437@O | 7.00 2.707 ( 0.08) 18.72 ( 5.37) 2.3 ( 1.2) 4 | .o | | 50 :3@O | 3621 :1173@H2 3619 :1173@O | 7.00 2.775 ( 0.08) 30.39 (10.01) 7.0 ( 0.0) 7 |.o | | 50 :3@O | 3174 :1024@H2 3172 :1024@O | 7.00 2.876 ( 0.11) 23.58 (10.03) 3.5 ( 1.5) 5 | x | | 50 :3@O | 3083 :994@H1 3082 :994@O | 7.00 2.711 ( 0.08) 26.11 (13.15) 2.3 ( 1.2) 4 | .o | | 50 :3@O | 1413 :437@H2 1411 :437@O | 7.00 2.766 ( 0.08) 21.43 ( 6.44) 2.3 ( 0.5) 3 | o| | 31 :2@O | 3725 :1208@H1 3724 :1208@O | 7.00 2.737 ( 0.13) 23.53 (17.34) 1.8 ( 0.4) 2 | .o.| | 122 :7@O | 1359 :419@H2 1357 :419@O | 6.00 2.658 ( 0.09) 14.52 ( 6.35) 2.0 ( 1.4) 4 |.... | | 122 :7@O | 369 :89@H2 367 :89@O | 6.00 2.743 ( 0.13) 24.72 ( 9.37) 3.0 ( 2.0) 5 | o | | 103 :6@O | 3696 :1198@H2 3694 :1198@O | 6.00 2.705 ( 0.08) 15.51 ( 3.86) 3.0 ( 1.0) 4 | .-. | | 103 :6@O | 3191 :1030@H1 3190 :1030@O | 6.00 2.725 ( 0.11) 26.54 ( 4.13) 2.0 ( 0.8) 3 | -- | | 103 :6@O | 2867 :922@H1 2866 :922@O | 6.00 2.717 ( 0.10) 18.77 (18.48) 3.0 ( 2.0) 5 | . .- | | 103 :6@O | 369 :89@H2 367 :89@O | 6.00 2.746 ( 0.07) 21.25 ( 9.38) 2.0 ( 0.8) 3 | .- | | 69 :4@O | 2924 :941@H1 2923 :941@O | 6.00 2.773 ( 0.13) 22.97 ( 9.43) 2.0 ( 0.0) 2 | o| | 69 :4@O | 408 :102@H2 406 :102@O | 6.00 2.766 ( 0.11) 17.55 (12.21) 2.0 ( 1.4) 4 | o| | 50 :3@O | 4374 :1424@H2 4372 :1424@O | 6.00 2.752 ( 0.13) 18.82 ( 6.02) 3.0 ( 1.0) 4 | .- | | 50 :3@O | 3084 :994@H2 3082 :994@O | 6.00 2.757 ( 0.09) 25.62 (10.02) 2.0 ( 1.4) 4 | -. | | 31 :2@O | 4433 :1444@H1 4432 :1444@O | 6.00 2.795 ( 0.08) 28.86 (10.53) 2.0 ( 0.8) 3 | .- | | 31 :2@O | 2580 :826@H2 2578 :826@O | 6.00 2.728 ( 0.11) 15.80 ( 9.21) 6.0 ( 0.0) 6 | .o | | 14 :1@O | 3779 :1226@H1 3778 :1226@O | 6.00 2.778 ( 0.05) 23.04 (13.13) 2.0 ( 0.8) 3 | -. | | 14 :1@O | 2085 :661@H2 2083 :661@O | 6.00 2.800 ( 0.12) 26.04 (11.64) 6.0 ( 0.0) 6 | o | | 14 :1@O | 1806 :568@H2 1804 :568@O | 6.00 2.791 ( 0.08) 29.74 (13.61) 6.0 ( 0.0) 6 | -. | | 122 :7@O | 503 :134@H1 502 :134@O | 5.00 2.635 ( 0.14) 15.28 ( 6.10) 1.7 ( 0.9) 3 | o | | 122 :7@O | 146 :15@H1 145 :15@O | 5.00 2.656 ( 0.10) 22.43 ( 9.93) 5.0 ( 0.0) 5 | .- | | 103 :6@O | 2913 :937@H2 2911 :937@O | 5.00 2.736 ( 0.12) 19.04 ( 5.97) 5.0 ( 0.0) 5 | o | | 103 :6@O | 2592 :830@H2 2590 :830@O | 5.00 2.826 ( 0.10) 20.31 (16.62) 5.0 ( 0.0) 5 | -| | 88 :5@O | 753 :217@H2 751 :217@O | 5.00 2.787 ( 0.16) 30.21 (14.08) 2.5 ( 1.5) 4 | .- | | 88 :5@O | 597 :165@H2 595 :165@O | 5.00 2.728 ( 0.16) 29.56 (10.32) 5.0 ( 0.0) 5 | -. | | 69 :4@O | 4008 :1302@H2 4006 :1302@O | 5.00 2.740 ( 0.10) 22.01 (15.34) 5.0 ( 0.0) 5 | o | | 69 :4@O | 3930 :1276@H2 3928 :1276@O | 5.00 2.810 ( 0.10) 29.12 (18.82) 2.5 ( 1.5) 4 | . .. | | 69 :4@O | 3929 :1276@H1 3928 :1276@O | 5.00 2.806 ( 0.09) 20.45 ( 9.66) 1.7 ( 0.9) 3 | .- | | 69 :4@O | 2792 :897@H1 2791 :897@O | 5.00 2.813 ( 0.10) 19.40 (13.84) 1.2 ( 0.4) 2 | .- | | 69 :4@O | 2636 :845@H1 2635 :845@O | 5.00 2.789 ( 0.08) 19.32 (13.85) 2.5 ( 0.5) 3 | -. | | 50 :3@O | 4725 :1541@H2 4723 :1541@O | 5.00 2.773 ( 0.10) 27.01 (11.44) 5.0 ( 0.0) 5 | .- | | 50 :3@O | 1583 :494@H1 1582 :494@O | 5.00 2.732 ( 0.08) 19.63 ( 8.62) 5.0 ( 0.0) 5 |o | | 50 :3@O | 1032 :310@H2 1030 :310@O | 5.00 2.793 ( 0.11) 24.81 (18.55) 1.7 ( 0.5) 2 | o | | 50 :3@O | 431 :110@H1 430 :110@O | 5.00 2.747 ( 0.06) 19.67 ( 5.75) 1.2 ( 0.4) 2 | .- | | 31 :2@O | 3329 :1076@H1 3328 :1076@O | 5.00 2.775 ( 0.12) 14.30 ( 6.63) 5.0 ( 0.0) 5 | o | | 31 :2@O | 1824 :574@H2 1822 :574@O | 5.00 2.769 ( 0.12) 16.87 ( 4.54) 5.0 ( 0.0) 5 | o | | 14 :1@O | 3897 :1265@H2 3895 :1265@O | 5.00 2.797 ( 0.09) 18.26 ( 6.75) 5.0 ( 0.0) 5 | o| | 14 :1@O | 1446 :448@H2 1444 :448@O | 5.00 2.819 ( 0.12) 29.24 (13.39) 2.5 ( 1.5) 4 | o | | 14 :1@O | 1445 :448@H1 1444 :448@O | 5.00 2.661 ( 0.06) 30.65 (12.22) 2.5 ( 1.5) 4 | .- | | 14 :1@O | 1173 :357@H2 1171 :357@O | 5.00 2.733 ( 0.11) 16.96 (15.21) 2.5 ( 1.5) 4 | o | | 14 :1@O | 1172 :357@H1 1171 :357@O | 5.00 2.757 ( 0.10) 21.15 (18.04) 5.0 ( 0.0) 5 | .-| | 122 :7@O | 4494 :1464@H2 4492 :1464@O | 4.00 2.824 ( 0.10) 21.79 (21.59) 2.0 ( 0.0) 2 | -| | 122 :7@O | 3285 :1061@H2 3283 :1061@O | 4.00 2.685 ( 0.02) 27.27 (11.97) 2.0 ( 1.0) 3 | - | | 122 :7@O | 2682 :860@H2 2680 :860@O | 4.00 2.824 ( 0.07) 26.67 (10.34) 2.0 ( 1.0) 3 |.. | | 122 :7@O | 848 :249@H1 847 :249@O | 4.00 2.633 ( 0.09) 17.57 (13.97) 2.0 ( 1.0) 3 |- | | 122 :7@O | 134 :11@H1 133 :11@O | 4.00 2.761 ( 0.11) 21.78 (12.49) 1.3 ( 0.5) 2 |- | | 103 :6@O | 3011 :970@H1 3010 :970@O | 4.00 2.777 ( 0.13) 21.05 ( 8.47) 4.0 ( 0.0) 4 | - | | 103 :6@O | 872 :257@H1 871 :257@O | 4.00 2.676 ( 0.06) 19.06 ( 9.03) 4.0 ( 0.0) 4 | - | | 103 :6@O | 344 :81@H1 343 :81@O | 4.00 2.885 ( 0.08) 21.54 (14.51) 2.0 ( 1.0) 3 | .- | | 88 :5@O | 2223 :707@H2 2221 :707@O | 4.00 2.705 ( 0.04) 28.45 (10.91) 2.0 ( 1.0) 3 | -| | 88 :5@O | 1676 :525@H1 1675 :525@O | 4.00 2.690 ( 0.11) 20.63 (10.85) 4.0 ( 0.0) 4 | .- | | 88 :5@O | 1431 :443@H2 1429 :443@O | 4.00 2.871 ( 0.07) 28.86 (11.84) 1.3 ( 0.5) 2 | .- | | 88 :5@O | 447 :115@H2 445 :115@O | 4.00 2.743 ( 0.10) 28.15 (12.02) 4.0 ( 0.0) 4 |-. | | 69 :4@O | 4028 :1309@H1 4027 :1309@O | 4.00 2.731 ( 0.12) 26.76 (12.09) 2.0 ( 1.0) 3 |- | | 69 :4@O | 3962 :1287@H1 3961 :1287@O | 4.00 2.858 ( 0.07) 19.25 ( 6.71) 4.0 ( 0.0) 4 | -. | | 50 :3@O | 4724 :1541@H1 4723 :1541@O | 4.00 2.768 ( 0.04) 10.24 ( 7.09) 4.0 ( 0.0) 4 | - | | 50 :3@O | 4383 :1427@H2 4381 :1427@O | 4.00 2.834 ( 0.07) 25.57 (11.52) 1.0 ( 0.0) 1 | -. | | 50 :3@O | 3620 :1173@H1 3619 :1173@O | 4.00 2.635 ( 0.06) 26.42 (17.81) 2.0 ( 1.0) 3 |- | | 50 :3@O | 1431 :443@H2 1429 :443@O | 4.00 2.790 ( 0.13) 22.97 (16.66) 2.0 ( 1.0) 3 | - . | | 50 :3@O | 1400 :433@H1 1399 :433@O | 4.00 2.772 ( 0.13) 26.93 (12.00) 2.0 ( 1.0) 3 | -| | 31 :2@O | 3867 :1255@H2 3865 :1255@O | 4.00 2.719 ( 0.09) 16.70 ( 9.58) 1.3 ( 0.5) 2 | .. | | 31 :2@O | 2318 :739@H1 2317 :739@O | 4.00 2.647 ( 0.06) 24.50 (14.87) 4.0 ( 0.0) 4 | -| | 31 :2@O | 1536 :478@H2 1534 :478@O | 4.00 2.742 ( 0.14) 19.81 (17.63) 2.0 ( 1.0) 3 | - | | 31 :2@O | 395 :98@H1 394 :98@O | 4.00 2.657 ( 0.08) 19.59 (13.90) 4.0 ( 0.0) 4 | - | | 14 :1@O | 3057 :985@H2 3055 :985@O | 4.00 2.854 ( 0.10) 12.39 ( 7.22) 2.0 ( 0.0) 2 | -. | | 122 :7@O | 4679 :1526@H1 4678 :1526@O | 3.00 2.697 ( 0.10) 27.87 ( 3.41) 3.0 ( 0.0) 3 | - | | 122 :7@O | 4232 :1377@H1 4231 :1377@O | 3.00 2.858 ( 0.10) 21.62 (10.00) 1.5 ( 0.5) 2 | .. | | 122 :7@O | 3281 :1060@H1 3280 :1060@O | 3.00 2.729 ( 0.09) 12.31 ( 5.27) 3.0 ( 0.0) 3 | - | | 122 :7@O | 2784 :894@H2 2782 :894@O | 3.00 2.828 ( 0.06) 23.18 (15.68) 3.0 ( 0.0) 3 | - | | 122 :7@O | 1205 :368@H1 1204 :368@O | 3.00 2.747 ( 0.10) 15.64 ( 2.49) 3.0 ( 0.0) 3 | .. | | 103 :6@O | 4307 :1402@H1 4306 :1402@O | 3.00 2.783 ( 0.10) 18.13 ( 8.21) 3.0 ( 0.0) 3 | - | | 103 :6@O | 3963 :1287@H2 3961 :1287@O | 3.00 2.698 ( 0.07) 33.17 ( 3.78) 3.0 ( 0.0) 3 |- | | 103 :6@O | 3609 :1169@H2 3607 :1169@O | 3.00 2.870 ( 0.09) 19.68 (16.13) 1.5 ( 0.5) 2 | .. | | 103 :6@O | 3159 :1019@H2 3157 :1019@O | 3.00 2.770 ( 0.11) 23.37 ( 8.02) 3.0 ( 0.0) 3 | - | | 103 :6@O | 504 :134@H2 502 :134@O | 3.00 2.845 ( 0.15) 9.59 ( 2.29) 1.5 ( 0.5) 2 | - | | 103 :6@O | 503 :134@H1 502 :134@O | 3.00 2.694 ( 0.10) 22.89 (11.85) 3.0 ( 0.0) 3 | - | | 103 :6@O | 368 :89@H1 367 :89@O | 3.00 2.823 ( 0.07) 25.84 (12.61) 1.5 ( 0.5) 2 | - | | 103 :6@O | 300 :66@H2 298 :66@O | 3.00 2.777 ( 0.12) 16.69 ( 7.82) 1.5 ( 0.5) 2 | ..| | 88 :5@O | 1460 :453@H1 1459 :453@O | 3.00 2.952 ( 0.04) 30.85 (10.01) 1.5 ( 0.5) 2 |- | | 88 :5@O | 1370 :423@H1 1369 :423@O | 3.00 2.656 ( 0.04) 17.13 ( 3.86) 3.0 ( 0.0) 3 |- | | 88 :5@O | 1359 :419@H2 1357 :419@O | 3.00 2.768 ( 0.13) 31.06 (10.50) 3.0 ( 0.0) 3 | .. | | 88 :5@O | 446 :115@H1 445 :115@O | 3.00 2.799 ( 0.07) 22.75 (14.89) 1.5 ( 0.5) 2 | - | | 88 :5@O | 270 :56@H2 268 :56@O | 3.00 2.777 ( 0.08) 25.92 (10.70) 3.0 ( 0.0) 3 | - | | 69 :4@O | 3963 :1287@H2 3961 :1287@O | 3.00 2.786 ( 0.01) 25.37 ( 9.06) 1.5 ( 0.5) 2 | - | | 69 :4@O | 3182 :1027@H1 3181 :1027@O | 3.00 2.754 ( 0.08) 22.71 (11.14) 1.5 ( 0.5) 2 | . . | | 69 :4@O | 2678 :859@H1 2677 :859@O | 3.00 2.884 ( 0.07) 22.31 ( 8.61) 3.0 ( 0.0) 3 | - | | 50 :3@O | 3056 :985@H1 3055 :985@O | 3.00 2.739 ( 0.08) 13.29 ( 6.63) 3.0 ( 0.0) 3 | - | | 50 :3@O | 432 :110@H2 430 :110@O | 3.00 2.801 ( 0.13) 22.20 ( 5.84) 1.5 ( 0.5) 2 | .. | | 31 :2@O | 3056 :985@H1 3055 :985@O | 3.00 2.850 ( 0.16) 29.88 (13.05) 3.0 ( 0.0) 3 | - | | 31 :2@O | 2960 :953@H1 2959 :953@O | 3.00 2.672 ( 0.02) 17.94 ( 7.99) 1.0 ( 0.0) 1 | .| | 31 :2@O | 2319 :739@H2 2317 :739@O | 3.00 2.910 ( 0.12) 27.21 ( 3.66) 1.5 ( 0.5) 2 | -| | 31 :2@O | 1760 :553@H1 1759 :553@O | 3.00 2.666 ( 0.15) 12.66 ( 2.19) 1.5 ( 0.5) 2 | .. | | 31 :2@O | 1620 :506@H2 1618 :506@O | 3.00 2.643 ( 0.16) 30.82 ( 2.51) 1.5 ( 0.5) 2 | .. | | 31 :2@O | 1379 :426@H1 1378 :426@O | 3.00 2.710 ( 0.10) 17.11 ( 8.97) 3.0 ( 0.0) 3 |- | | 31 :2@O | 1194 :364@H2 1192 :364@O | 3.00 2.872 ( 0.08) 18.91 ( 6.56) 3.0 ( 0.0) 3 | - | | 14 :1@O | 4554 :1484@H2 4552 :1484@O | 3.00 2.775 ( 0.19) 22.85 (13.91) 3.0 ( 0.0) 3 | - | | 14 :1@O | 3056 :985@H1 3055 :985@O | 3.00 2.751 ( 0.09) 42.55 (14.71) 1.5 ( 0.5) 2 | .. | | 14 :1@O | 2454 :784@H2 2452 :784@O | 3.00 2.724 ( 0.10) 22.79 (12.69) 3.0 ( 0.0) 3 | - | | 14 :1@O | 2106 :668@H2 2104 :668@O | 3.00 2.608 ( 0.09) 27.69 ( 8.12) 3.0 ( 0.0) 3 | - | | 14 :1@O | 2084 :661@H1 2083 :661@O | 3.00 2.762 ( 0.06) 27.41 ( 3.75) 1.5 ( 0.5) 2 | - | | 122 :7@O | 4233 :1377@H2 4231 :1377@O | 2.00 2.733 ( 0.09) 34.66 (24.19) 2.0 ( 0.0) 2 | . | | 122 :7@O | 2901 :933@H2 2899 :933@O | 2.00 2.614 ( 0.01) 8.07 ( 6.36) 2.0 ( 0.0) 2 | . | | 122 :7@O | 2655 :851@H2 2653 :851@O | 2.00 2.887 ( 0.00) 42.92 ( 0.66) 1.0 ( 0.0) 1 | .. | | 122 :7@O | 1521 :473@H2 1519 :473@O | 2.00 2.868 ( 0.07) 19.08 (13.92) 2.0 ( 0.0) 2 | .| | 122 :7@O | 288 :62@H2 286 :62@O | 2.00 2.735 ( 0.18) 10.19 ( 4.70) 2.0 ( 0.0) 2 |. | | 103 :6@O | 4121 :1340@H1 4120 :1340@O | 2.00 2.702 ( 0.18) 42.35 ( 1.99) 2.0 ( 0.0) 2 | . | | 103 :6@O | 3828 :1242@H2 3826 :1242@O | 2.00 2.898 ( 0.03) 15.44 ( 2.38) 1.0 ( 0.0) 1 |. | | 103 :6@O | 3608 :1169@H1 3607 :1169@O | 2.00 2.721 ( 0.03) 12.42 ( 3.56) 2.0 ( 0.0) 2 | .. | | 103 :6@O | 3603 :1167@H2 3601 :1167@O | 2.00 2.569 ( 0.02) 15.52 (10.72) 2.0 ( 0.0) 2 | . | | 103 :6@O | 3231 :1043@H2 3229 :1043@O | 2.00 2.743 ( 0.02) 24.98 ( 8.29) 2.0 ( 0.0) 2 | . | | 103 :6@O | 3192 :1030@H2 3190 :1030@O | 2.00 2.693 ( 0.10) 27.06 ( 4.03) 1.0 ( 0.0) 1 | . | | 103 :6@O | 3045 :981@H2 3043 :981@O | 2.00 2.769 ( 0.15) 18.77 ( 4.02) 2.0 ( 0.0) 2 | . | | 103 :6@O | 3012 :970@H2 3010 :970@O | 2.00 2.825 ( 0.02) 14.80 (11.04) 1.0 ( 0.0) 1 | . | | 103 :6@O | 2912 :937@H1 2911 :937@O | 2.00 2.729 ( 0.10) 25.13 (20.45) 2.0 ( 0.0) 2 | . | | 103 :6@O | 2511 :803@H2 2509 :803@O | 2.00 2.805 ( 0.02) 22.12 ( 0.35) 1.0 ( 0.0) 1 | . | | 103 :6@O | 1130 :343@H1 1129 :343@O | 2.00 2.772 ( 0.08) 25.98 ( 2.28) 2.0 ( 0.0) 2 | . | | 103 :6@O | 960 :286@H2 958 :286@O | 2.00 2.805 ( 0.15) 39.38 (15.63) 2.0 ( 0.0) 2 | .| | 103 :6@O | 959 :286@H1 958 :286@O | 2.00 2.806 ( 0.06) 26.06 ( 4.09) 1.0 ( 0.0) 1 | .| | 103 :6@O | 932 :277@H1 931 :277@O | 2.00 2.655 ( 0.04) 16.57 (12.95) 2.0 ( 0.0) 2 | .| | 103 :6@O | 744 :214@H2 742 :214@O | 2.00 2.708 ( 0.10) 22.76 ( 4.67) 2.0 ( 0.0) 2 | . | | 103 :6@O | 743 :214@H1 742 :214@O | 2.00 2.732 ( 0.08) 24.08 ( 8.61) 2.0 ( 0.0) 2 | . | | 88 :5@O | 4016 :1305@H1 4015 :1305@O | 2.00 2.775 ( 0.06) 16.55 ( 0.33) 2.0 ( 0.0) 2 | .| | 88 :5@O | 3630 :1176@H2 3628 :1176@O | 2.00 2.876 ( 0.06) 32.71 ( 9.66) 2.0 ( 0.0) 2 | . | | 88 :5@O | 3447 :1115@H2 3445 :1115@O | 2.00 2.841 ( 0.12) 24.05 ( 9.91) 2.0 ( 0.0) 2 | .. | | 88 :5@O | 3084 :994@H2 3082 :994@O | 2.00 2.932 ( 0.02) 49.18 ( 4.27) 2.0 ( 0.0) 2 | .| | 88 :5@O | 1677 :525@H2 1675 :525@O | 2.00 2.803 ( 0.17) 32.20 (20.47) 2.0 ( 0.0) 2 | . | | 88 :5@O | 1412 :437@H1 1411 :437@O | 2.00 2.859 ( 0.06) 17.22 ( 2.18) 2.0 ( 0.0) 2 | . | | 88 :5@O | 872 :257@H1 871 :257@O | 2.00 2.795 ( 0.06) 35.60 ( 9.47) 2.0 ( 0.0) 2 | . | | 88 :5@O | 660 :186@H2 658 :186@O | 2.00 2.686 ( 0.06) 19.22 ( 0.19) 1.0 ( 0.0) 1 | . | | 88 :5@O | 351 :83@H2 349 :83@O | 2.00 2.903 ( 0.02) 42.40 (12.10) 2.0 ( 0.0) 2 | .| | 88 :5@O | 252 :50@H2 250 :50@O | 2.00 2.745 ( 0.06) 17.46 ( 2.08) 2.0 ( 0.0) 2 | . | | 69 :4@O | 4113 :1337@H2 4111 :1337@O | 2.00 2.859 ( 0.07) 39.34 ( 0.59) 2.0 ( 0.0) 2 | . | | 69 :4@O | 3915 :1271@H2 3913 :1271@O | 2.00 2.825 ( 0.04) 30.60 (13.28) 2.0 ( 0.0) 2 |. | | 69 :4@O | 3579 :1159@H2 3577 :1159@O | 2.00 2.950 ( 0.03) 31.31 (18.56) 2.0 ( 0.0) 2 | . | | 69 :4@O | 2652 :850@H2 2650 :850@O | 2.00 2.764 ( 0.03) 19.82 ( 8.88) 2.0 ( 0.0) 2 | . | | 69 :4@O | 2637 :845@H2 2635 :845@O | 2.00 2.779 ( 0.11) 20.33 (17.79) 1.0 ( 0.0) 1 | .. | | 69 :4@O | 1071 :323@H2 1069 :323@O | 2.00 2.636 ( 0.09) 16.05 (15.52) 2.0 ( 0.0) 2 | . | | 69 :4@O | 407 :102@H1 406 :102@O | 2.00 2.732 ( 0.13) 13.67 ( 2.18) 2.0 ( 0.0) 2 | .| | 50 :3@O | 4503 :1467@H2 4501 :1467@O | 2.00 2.854 ( 0.12) 31.36 ( 2.56) 1.0 ( 0.0) 1 | . | | 50 :3@O | 4382 :1427@H1 4381 :1427@O | 2.00 2.825 ( 0.02) 9.20 ( 0.31) 2.0 ( 0.0) 2 | . | | 50 :3@O | 4266 :1388@H2 4264 :1388@O | 2.00 2.829 ( 0.15) 31.83 ( 7.92) 2.0 ( 0.0) 2 | . | | 50 :3@O | 4161 :1353@H2 4159 :1353@O | 2.00 2.866 ( 0.09) 36.15 (15.94) 1.0 ( 0.0) 1 | . . | | 50 :3@O | 1430 :443@H1 1429 :443@O | 2.00 2.813 ( 0.10) 12.18 ( 8.82) 2.0 ( 0.0) 2 | . | | 50 :3@O | 162 :20@H2 160 :20@O | 2.00 2.693 ( 0.05) 13.49 (10.38) 2.0 ( 0.0) 2 | . | | 31 :2@O | 4686 :1528@H2 4684 :1528@O | 2.00 2.926 ( 0.01) 22.29 ( 2.25) 1.0 ( 0.0) 1 | . | | 31 :2@O | 4430 :1443@H1 4429 :1443@O | 2.00 2.894 ( 0.06) 26.53 ( 0.20) 2.0 ( 0.0) 2 | . | | 31 :2@O | 3990 :1296@H2 3988 :1296@O | 2.00 2.935 ( 0.01) 26.47 ( 9.53) 2.0 ( 0.0) 2 |. | | 31 :2@O | 3989 :1296@H1 3988 :1296@O | 2.00 2.823 ( 0.02) 29.55 ( 0.01) 2.0 ( 0.0) 2 |. | | 31 :2@O | 3779 :1226@H1 3778 :1226@O | 2.00 2.872 ( 0.07) 40.08 ( 2.24) 1.0 ( 0.0) 1 |. . | | 31 :2@O | 3084 :994@H2 3082 :994@O | 2.00 2.700 ( 0.06) 36.36 ( 4.49) 2.0 ( 0.0) 2 | . | | 31 :2@O | 3057 :985@H2 3055 :985@O | 2.00 2.738 ( 0.06) 15.05 ( 0.86) 2.0 ( 0.0) 2 | . | | 31 :2@O | 3020 :973@H1 3019 :973@O | 2.00 2.635 ( 0.11) 20.78 ( 5.35) 1.0 ( 0.0) 1 | .. | | 31 :2@O | 2418 :772@H2 2416 :772@O | 2.00 2.810 ( 0.16) 23.28 ( 3.04) 2.0 ( 0.0) 2 | .| | 31 :2@O | 2364 :754@H2 2362 :754@O | 2.00 2.788 ( 0.14) 23.26 ( 3.81) 2.0 ( 0.0) 2 | . | | 31 :2@O | 2363 :754@H1 2362 :754@O | 2.00 2.745 ( 0.08) 16.24 ( 3.59) 2.0 ( 0.0) 2 | .| | 31 :2@O | 2084 :661@H1 2083 :661@O | 2.00 2.754 ( 0.10) 31.13 (11.29) 1.0 ( 0.0) 1 | . . | | 31 :2@O | 1805 :568@H1 1804 :568@O | 2.00 2.938 ( 0.01) 19.54 ( 8.32) 1.0 ( 0.0) 1 | . | | 31 :2@O | 1508 :469@H1 1507 :469@O | 2.00 2.645 ( 0.01) 21.56 ( 4.13) 1.0 ( 0.0) 1 | .. | | 31 :2@O | 1446 :448@H2 1444 :448@O | 2.00 2.588 ( 0.04) 32.72 ( 4.70) 1.0 ( 0.0) 1 | .. | | 31 :2@O | 1380 :426@H2 1378 :426@O | 2.00 2.790 ( 0.12) 16.75 ( 9.51) 1.0 ( 0.0) 1 |. | | 14 :1@O | 3896 :1265@H1 3895 :1265@O | 2.00 2.719 ( 0.06) 18.20 ( 7.37) 1.0 ( 0.0) 1 | .| | 122 :7@O | 4806 :1568@H2 4804 :1568@O | 1.00 2.987 ( 0.00) 54.41 ( 0.01) 1.0 ( 0.0) 1 | . | | 122 :7@O | 4680 :1526@H2 4678 :1526@O | 1.00 2.744 ( 0.00) 26.36 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 3690 :1196@H2 3688 :1196@O | 1.00 2.757 ( 0.00) 15.68 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 3680 :1193@H1 3679 :1193@O | 1.00 2.862 ( 0.00) 1.65 ( 0.00) 1.0 ( 0.0) 1 |. | | 122 :7@O | 3210 :1036@H2 3208 :1036@O | 1.00 2.639 ( 0.00) 2.19 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 3047 :982@H1 3046 :982@O | 1.00 2.586 ( 0.00) 5.02 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 3017 :972@H1 3016 :972@O | 1.00 2.789 ( 0.00) 29.12 ( 0.00) 1.0 ( 0.0) 1 |. | | 122 :7@O | 2681 :860@H1 2680 :860@O | 1.00 2.690 ( 0.00) 8.64 ( 0.00) 1.0 ( 0.0) 1 |. | | 122 :7@O | 2621 :840@H1 2620 :840@O | 1.00 2.690 ( 0.00) 11.41 ( 0.00) 1.0 ( 0.0) 1 |. | | 122 :7@O | 1722 :540@H2 1720 :540@O | 1.00 2.582 ( 0.00) 14.10 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 1520 :473@H1 1519 :473@O | 1.00 2.646 ( 0.00) 17.12 ( 0.00) 1.0 ( 0.0) 1 | | | 122 :7@O | 1262 :387@H1 1261 :387@O | 1.00 2.664 ( 0.00) 56.98 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 881 :260@H1 880 :260@O | 1.00 2.740 ( 0.00) 18.91 ( 0.00) 1.0 ( 0.0) 1 | .| | 122 :7@O | 849 :249@H2 847 :249@O | 1.00 2.850 ( 0.00) 18.02 ( 0.00) 1.0 ( 0.0) 1 |. | | 122 :7@O | 626 :175@H1 625 :175@O | 1.00 2.660 ( 0.00) 10.07 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 504 :134@H2 502 :134@O | 1.00 2.664 ( 0.00) 14.19 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 375 :91@H2 373 :91@O | 1.00 2.794 ( 0.00) 28.32 ( 0.00) 1.0 ( 0.0) 1 | . | | 122 :7@O | 135 :11@H2 133 :11@O | 1.00 2.671 ( 0.00) 17.62 ( 0.00) 1.0 ( 0.0) 1 |. | | 103 :6@O | 4650 :1516@H2 4648 :1516@O | 1.00 2.890 ( 0.00) 18.32 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 4649 :1516@H1 4648 :1516@O | 1.00 2.869 ( 0.00) 29.85 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 4007 :1302@H1 4006 :1302@O | 1.00 2.618 ( 0.00) 21.44 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 3816 :1238@H2 3814 :1238@O | 1.00 2.905 ( 0.00) 11.00 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 3500 :1133@H1 3499 :1133@O | 1.00 2.927 ( 0.00) 25.57 ( 0.00) 1.0 ( 0.0) 1 |. | | 103 :6@O | 3456 :1118@H2 3454 :1118@O | 1.00 2.741 ( 0.00) 9.09 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 3266 :1055@H1 3265 :1055@O | 1.00 2.564 ( 0.00) 17.18 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 3110 :1003@H1 3109 :1003@O | 1.00 2.990 ( 0.00) 29.96 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 3060 :986@H2 3058 :986@O | 1.00 2.854 ( 0.00) 38.01 ( 0.00) 1.0 ( 0.0) 1 | .| | 103 :6@O | 3059 :986@H1 3058 :986@O | 1.00 2.829 ( 0.00) 12.82 ( 0.00) 1.0 ( 0.0) 1 | | | 103 :6@O | 3044 :981@H1 3043 :981@O | 1.00 2.803 ( 0.00) 27.74 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 2591 :830@H1 2590 :830@O | 1.00 2.766 ( 0.00) 28.12 ( 0.00) 1.0 ( 0.0) 1 | .| | 103 :6@O | 2145 :681@H2 2143 :681@O | 1.00 2.722 ( 0.00) 4.10 ( 0.00) 1.0 ( 0.0) 1 | .| | 103 :6@O | 1839 :579@H2 1837 :579@O | 1.00 2.756 ( 0.00) 12.81 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 1521 :473@H2 1519 :473@O | 1.00 2.761 ( 0.00) 15.15 ( 0.00) 1.0 ( 0.0) 1 | .| | 103 :6@O | 1308 :402@H2 1306 :402@O | 1.00 2.719 ( 0.00) 35.08 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 1307 :402@H1 1306 :402@O | 1.00 2.780 ( 0.00) 23.10 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 1026 :308@H2 1024 :308@O | 1.00 2.678 ( 0.00) 17.72 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 1025 :308@H1 1024 :308@O | 1.00 2.549 ( 0.00) 20.42 ( 0.00) 1.0 ( 0.0) 1 | . | | 103 :6@O | 933 :277@H2 931 :277@O | 1.00 2.501 ( 0.00) 22.78 ( 0.00) 1.0 ( 0.0) 1 | .| | 103 :6@O | 345 :81@H2 343 :81@O | 1.00 2.655 ( 0.00) 26.05 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 4565 :1488@H1 4564 :1488@O | 1.00 2.967 ( 0.00) 49.67 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 4502 :1467@H1 4501 :1467@O | 1.00 2.748 ( 0.00) 22.36 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 2342 :747@H1 2341 :747@O | 1.00 2.950 ( 0.00) 59.64 ( 0.00) 1.0 ( 0.0) 1 | | | 88 :5@O | 1622 :507@H1 1621 :507@O | 1.00 2.834 ( 0.00) 21.97 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 1520 :473@H1 1519 :473@O | 1.00 2.831 ( 0.00) 28.27 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 1430 :443@H1 1429 :443@O | 1.00 2.931 ( 0.00) 42.22 ( 0.01) 1.0 ( 0.0) 1 | . | | 88 :5@O | 1290 :396@H2 1288 :396@O | 1.00 2.709 ( 0.00) 29.59 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 1265 :388@H1 1264 :388@O | 1.00 2.827 ( 0.00) 27.95 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 1097 :332@H1 1096 :332@O | 1.00 2.879 ( 0.00) 12.13 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 1086 :328@H2 1084 :328@O | 1.00 2.786 ( 0.00) 30.41 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 945 :281@H2 943 :281@O | 1.00 2.982 ( 0.00) 42.36 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 752 :217@H1 751 :217@O | 1.00 2.674 ( 0.00) 20.57 ( 0.00) 1.0 ( 0.0) 1 | . | | 88 :5@O | 578 :159@H1 577 :159@O | 1.00 2.677 ( 0.00) 34.61 ( 0.01) 1.0 ( 0.0) 1 | . | | 88 :5@O | 221 :40@H1 220 :40@O | 1.00 2.630 ( 0.00) 15.38 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 4431 :1443@H2 4429 :1443@O | 1.00 2.965 ( 0.00) 49.48 ( 0.00) 1.0 ( 0.0) 1 | .| | 69 :4@O | 4112 :1337@H1 4111 :1337@O | 1.00 2.583 ( 0.00) 11.50 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 4007 :1302@H1 4006 :1302@O | 1.00 2.638 ( 0.00) 0.67 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 3860 :1253@H1 3859 :1253@O | 1.00 2.901 ( 0.00) 34.78 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 3816 :1238@H2 3814 :1238@O | 1.00 2.852 ( 0.00) 24.80 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 3792 :1230@H2 3790 :1230@O | 1.00 2.855 ( 0.00) 41.73 ( 0.00) 1.0 ( 0.0) 1 |. | | 69 :4@O | 3743 :1214@H1 3742 :1214@O | 1.00 2.826 ( 0.00) 31.00 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 3662 :1187@H1 3661 :1187@O | 1.00 1.894 ( 0.00) 15.81 ( 0.00) 1.0 ( 0.0) 1 | .| | 69 :4@O | 3297 :1065@H2 3295 :1065@O | 1.00 2.972 ( 0.00) 34.89 ( 0.01) 1.0 ( 0.0) 1 | . | | 69 :4@O | 3057 :985@H2 3055 :985@O | 1.00 2.761 ( 0.00) 22.46 ( 0.00) 1.0 ( 0.0) 1 |. | | 69 :4@O | 3002 :967@H1 3001 :967@O | 1.00 2.998 ( 0.00) 58.48 ( 0.01) 1.0 ( 0.0) 1 | . | | 69 :4@O | 2925 :941@H2 2923 :941@O | 1.00 2.898 ( 0.00) 28.01 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 2826 :908@H2 2824 :908@O | 1.00 2.725 ( 0.00) 10.00 ( 0.00) 1.0 ( 0.0) 1 | . | | 69 :4@O | 1404 :434@H2 1402 :434@O | 1.00 2.724 ( 0.00) 14.81 ( 0.00) 1.0 ( 0.0) 1 | .| | 69 :4@O | 345 :81@H2 343 :81@O | 1.00 2.822 ( 0.00) 55.30 ( 0.00) 1.0 ( 0.0) 1 | .| | 50 :3@O | 4784 :1561@H1 4783 :1561@O | 1.00 2.688 ( 0.00) 37.28 ( 0.01) 1.0 ( 0.0) 1 | . | | 50 :3@O | 4019 :1306@H1 4018 :1306@O | 1.00 2.788 ( 0.00) 25.03 ( 0.00) 1.0 ( 0.0) 1 | . | | 50 :3@O | 3497 :1132@H1 3496 :1132@O | 1.00 2.796 ( 0.00) 31.36 ( 0.00) 1.0 ( 0.0) 1 |. | | 50 :3@O | 3152 :1017@H1 3151 :1017@O | 1.00 2.418 ( 0.00) 36.21 ( 0.00) 1.0 ( 0.0) 1 | .| | 50 :3@O | 2364 :754@H2 2362 :754@O | 1.00 2.880 ( 0.00) 11.92 ( 0.00) 1.0 ( 0.0) 1 | .| | 50 :3@O | 2148 :682@H2 2146 :682@O | 1.00 2.679 ( 0.00) 26.14 ( 0.00) 1.0 ( 0.0) 1 | . | | 50 :3@O | 1686 :528@H2 1684 :528@O | 1.00 2.724 ( 0.00) 10.33 ( 0.00) 1.0 ( 0.0) 1 |. | | 50 :3@O | 1533 :477@H2 1531 :477@O | 1.00 2.604 ( 0.00) 8.60 ( 0.00) 1.0 ( 0.0) 1 | . | | 50 :3@O | 1487 :462@H1 1486 :462@O | 1.00 2.907 ( 0.00) 41.29 ( 0.00) 1.0 ( 0.0) 1 | . | | 50 :3@O | 1412 :437@H1 1411 :437@O | 1.00 2.648 ( 0.00) 22.33 ( 0.00) 1.0 ( 0.0) 1 | .| | 50 :3@O | 1106 :335@H1 1105 :335@O | 1.00 2.709 ( 0.00) 6.51 ( 0.00) 1.0 ( 0.0) 1 |. | | 50 :3@O | 870 :256@H2 868 :256@O | 1.00 2.891 ( 0.00) 13.13 ( 0.00) 1.0 ( 0.0) 1 | . | | 50 :3@O | 869 :256@H1 868 :256@O | 1.00 2.782 ( 0.00) 43.80 ( 0.00) 1.0 ( 0.0) 1 | . | | 50 :3@O | 282 :60@H2 280 :60@O | 1.00 2.864 ( 0.00) 30.00 ( 0.00) 1.0 ( 0.0) 1 | .| | 31 :2@O | 4167 :1355@H2 4165 :1355@O | 1.00 2.868 ( 0.00) 43.51 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 4124 :1341@H1 4123 :1341@O | 1.00 2.178 ( 0.00) 41.09 ( 0.00) 1.0 ( 0.0) 1 | .| | 31 :2@O | 4064 :1321@H1 4063 :1321@O | 1.00 2.772 ( 0.00) 3.73 ( 0.00) 1.0 ( 0.0) 1 |. | | 31 :2@O | 3893 :1264@H1 3892 :1264@O | 1.00 2.981 ( 0.00) 29.24 ( 0.01) 1.0 ( 0.0) 1 | . | | 31 :2@O | 3780 :1226@H2 3778 :1226@O | 1.00 2.982 ( 0.00) 11.54 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 3702 :1200@H2 3700 :1200@O | 1.00 2.934 ( 0.00) 13.79 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 3083 :994@H1 3082 :994@O | 1.00 2.735 ( 0.00) 16.78 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 2828 :909@H1 2827 :909@O | 1.00 2.731 ( 0.00) 13.29 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 2780 :893@H1 2779 :893@O | 1.00 2.971 ( 0.00) 24.66 ( 0.00) 1.0 ( 0.0) 1 | .| | 31 :2@O | 2454 :784@H2 2452 :784@O | 1.00 2.833 ( 0.00) 51.39 ( 0.01) 1.0 ( 0.0) 1 | . | | 31 :2@O | 2243 :714@H1 2242 :714@O | 1.00 2.413 ( 0.00) 50.60 ( 0.01) 1.0 ( 0.0) 1 | .| | 31 :2@O | 1806 :568@H2 1804 :568@O | 1.00 2.846 ( 0.00) 19.19 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 1559 :486@H1 1558 :486@O | 1.00 2.650 ( 0.00) 28.16 ( 0.00) 1.0 ( 0.0) 1 |. | | 31 :2@O | 1392 :430@H2 1390 :430@O | 1.00 2.862 ( 0.00) 23.15 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 1193 :364@H1 1192 :364@O | 1.00 2.663 ( 0.00) 30.54 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 1172 :357@H1 1171 :357@O | 1.00 2.709 ( 0.00) 18.24 ( 0.00) 1.0 ( 0.0) 1 | .| | 31 :2@O | 629 :176@H1 628 :176@O | 1.00 2.851 ( 0.00) 10.27 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 546 :148@H2 544 :148@O | 1.00 2.711 ( 0.00) 13.53 ( 0.00) 1.0 ( 0.0) 1 | . | | 31 :2@O | 432 :110@H2 430 :110@O | 1.00 2.846 ( 0.00) 8.81 ( 0.00) 1.0 ( 0.0) 1 | . | | 14 :1@O | 4613 :1504@H1 4612 :1504@O | 1.00 2.942 ( 0.00) 53.16 ( 0.00) 1.0 ( 0.0) 1 | . | | 14 :1@O | 4583 :1494@H1 4582 :1494@O | 1.00 2.851 ( 0.00) 41.75 ( 0.01) 1.0 ( 0.0) 1 | . | | 14 :1@O | 4553 :1484@H1 4552 :1484@O | 1.00 2.704 ( 0.00) 24.16 ( 0.00) 1.0 ( 0.0) 1 | . | | 14 :1@O | 3908 :1269@H1 3907 :1269@O | 1.00 2.914 ( 0.00) 54.36 ( 0.00) 1.0 ( 0.0) 1 | . | | 14 :1@O | 3725 :1208@H1 3724 :1208@O | 1.00 2.729 ( 0.00) 19.22 ( 0.00) 1.0 ( 0.0) 1 | . | | 14 :1@O | 3660 :1186@H2 3658 :1186@O | 1.00 2.611 ( 0.00) 27.98 ( 0.00) 1.0 ( 0.0) 1 | . | | 14 :1@O | 2810 :903@H1 2809 :903@O | 1.00 2.881 ( 0.00) 47.20 ( 0.00) 1.0 ( 0.0) 1 | .| | 14 :1@O | 2453 :784@H1 2452 :784@O | 1.00 2.917 ( 0.00) 26.34 ( 0.00) 1.0 ( 0.0) 1 | . | | 14 :1@O | 2393 :764@H1 2392 :764@O | 1.00 2.606 ( 0.00) 48.52 ( 0.00) 1.0 ( 0.0) 1 | .| | 14 :1@O | 2154 :684@H2 2152 :684@O | 1.00 2.810 ( 0.00) 20.11 ( 0.00) 1.0 ( 0.0) 1 | .| | 14 :1@O | 1934 :611@H1 1933 :611@O | 1.00 2.767 ( 0.00) 43.25 ( 0.00) 1.0 ( 0.0) 1 | .| | 14 :1@O | 1529 :476@H1 1528 :476@O | 1.00 2.965 ( 0.00) 7.70 ( 0.00) 1.0 ( 0.0) 1 | . | ---------------- --------------------------------- ------------------------------------- PTRAJ WATERSHELL: dumping data to output file