possible FAILURE:  check crambin_md_calc_mulliken.out.dif
/wrkdir/mccarren/amber9/test/qmmm2/crambin_2
199c199
<  Etot   =     -1019.2203  EKtot   =        17.4915  EPtot      =     -1036.7117
---
>  Etot   =     -1019.2203  EKtot   =        17.4914  EPtot      =     -1036.7117
---------------------------------------
possible FAILURE:  check crambin_divcon.out.dif
/wrkdir/mccarren/amber9/test/qmmm2/crambin
80a81,84
>  QMMM: Warning: No Convergence in SCF Calculation;
>  QMMM: Maximum Iteraction Count Has Been Reached
>  QMMM: Job will continue with unconverged SCF
>  QMMM: Energies and forces this step will not be accurate
82c86
<       1       1.580E+3     2.654E+2     4.228E+3     SG        373
---
>       1            -NaNQ          -NaNQ     8.351E+1     CG        592
86,111c90
<  PM3ESCF =      -86.298
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       2       1.519E+3     2.585E+2     4.118E+3     SG        373
<  BOND    =       53.050  ANGLE   =       71.897  DIHED      =      175.656
<  VDWAALS =     2063.316  EEL     =    -3261.697  EGB        =        0.
<  1-4 VDW =      179.436  1-4 EEL =     2324.263  RESTRAINT  =        0.
<  PM3ESCF =      -86.357
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       3       1.450E+3     2.505E+2     3.989E+3     SG        373
<  BOND    =       52.957  ANGLE   =       71.884  DIHED      =      175.653
<  VDWAALS =     1996.492  EEL     =    -3263.700  EGB        =        0.
<  1-4 VDW =      179.440  1-4 EEL =     2324.262  RESTRAINT  =        0.
<  PM3ESCF =      -86.428
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       4       1.372E+3     2.413E+2     3.841E+3     SG        373
<  BOND    =       52.844  ANGLE   =       71.870  DIHED      =      175.650
<  VDWAALS =     1919.029  EEL     =    -3263.721  EGB        =        0.
<  1-4 VDW =      179.444  1-4 EEL =     2324.260  RESTRAINT  =        0.
<  PM3ESCF =      -86.517
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       5       1.283E+3     2.307E+2     3.670E+3     SG        373
<  BOND    =       52.706  ANGLE   =       71.855  DIHED      =      175.646
<  VDWAALS =     1829.840  EEL     =    -3263.747  EGB        =        0.
<  1-4 VDW =      179.449  1-4 EEL =     2324.257  RESTRAINT  =        0.
<  PM3ESCF =      -86.627
<   Maximum number of minimization cycles reached.
---
>  PM3ESCF =         -NaNQ
114,118c93,97
<       5       1.283E+3     2.307E+2     3.670E+3     SG        373
<  BOND    =       52.706  ANGLE   =       71.855  DIHED      =      175.646
<  VDWAALS =     1829.840  EEL     =    -3263.747  EGB        =        0.
<  1-4 VDW =      179.449  1-4 EEL =     2324.257  RESTRAINT  =        0.
<  PM3ESCF =      -86.627
---
>       1            -NaNQ          -NaNQ     8.351E+1     CG        592
>  BOND    =       53.126  ANGLE   =       71.909  DIHED      =      175.658
>  VDWAALS =     2120.633  EEL     =    -3258.619  EGB        =        0.
>  1-4 VDW =      179.433  1-4 EEL =     2324.264  RESTRAINT  =        0.
>  PM3ESCF =         -NaNQ
---------------------------------------
possible FAILURE:  check 2pk4_stan.out.dif
/wrkdir/mccarren/amber9/test/qmmm2/2pk4
89a90,93
>  QMMM: Warning: No Convergence in SCF Calculation;
>  QMMM: Maximum Iteraction Count Has Been Reached
>  QMMM: Job will continue with unconverged SCF
>  QMMM: Energies and forces this step will not be accurate
91c95
<       1      -2.732E+2     4.788E+1     1.156E+3     SG        319
---
>       1            -NaNQ          -NaNQ     0.     N           1
95,120c99
<  AM1ESCF =     -275.132
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       2      -3.068E+2     4.566E+1     1.088E+3     SG        319
<  BOND    =      102.150  ANGLE   =      358.630  DIHED      =      679.810
<  VDWAALS =      370.536  EEL     =    -3985.345  EGB        =        0.
<  1-4 VDW =      320.744  1-4 EEL =     2123.792  RESTRAINT  =        0.
<  AM1ESCF =     -277.206
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       3      -3.452E+2     4.318E+1     1.013E+3     SG        319
<  BOND    =      100.813  ANGLE   =      357.771  DIHED      =      679.722
<  VDWAALS =      337.058  EEL     =    -3985.319  EGB        =        0.
<  1-4 VDW =      320.794  1-4 EEL =     2123.643  RESTRAINT  =        0.
<  AM1ESCF =     -279.749
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       4      -3.886E+2     4.046E+1     9.323E+2     SG        319
<  BOND    =       99.172  ANGLE   =      356.699  DIHED      =      679.612
<  VDWAALS =      299.751  EEL     =    -3985.285  EGB        =        0.
<  1-4 VDW =      320.852  1-4 EEL =     2123.454  RESTRAINT  =        0.
<  AM1ESCF =     -282.872
<    NSTEP       ENERGY          RMS            GMAX         NAME    NUMBER
<       5      -4.370E+2     3.751E+1     8.450E+2     SG        319
<  BOND    =       97.154  ANGLE   =      355.354  DIHED      =      679.472
<  VDWAALS =      258.742  EEL     =    -3985.238  EGB        =        0.
<  1-4 VDW =      320.916  1-4 EEL =     2123.214  RESTRAINT  =        0.
<  AM1ESCF =     -286.709
<   Maximum number of minimization cycles reached.
---
>  AM1ESCF =         -NaNQ
123,127c102,106
<       5      -4.370E+2     3.751E+1     8.450E+2     SG        319
<  BOND    =       97.154  ANGLE   =      355.354  DIHED      =      679.472
<  VDWAALS =      258.742  EEL     =    -3985.238  EGB        =        0.
<  1-4 VDW =      320.916  1-4 EEL =     2123.214  RESTRAINT  =        0.
<  AM1ESCF =     -286.709
---
>       1            -NaNQ          -NaNQ     0.     N           1
>  BOND    =      103.241  ANGLE   =      359.323  DIHED      =      679.880
>  VDWAALS =      400.229  EEL     =    -3985.365  EGB        =        0.
>  1-4 VDW =      320.701  1-4 EEL =     2123.911  RESTRAINT  =        0.
>  AM1ESCF =         -NaNQ
---------------------------------------
possible FAILURE:  check amoeba_jac.mdout.dif
/wrkdir/mccarren/amber9/test/amoeba_jac
206d205
<  EKCMT  =         0.  VIRIAL  =         0.  VOLUME     =         0.0013
209d207
<                                                     Density    =         0.
---------------------------------------
possible FAILURE:  check tp.mol2.dif
/wrkdir/mccarren/amber9/test/antechamber/tp
7,19c7,19
<       1 CG         -1.959    0.102    0.795 ca        1 TP       -0.118
<       2 CD1        -1.249    0.602   -0.303 ca        1 TP       -0.113
<       3 CD2        -2.071    0.865    1.963 ca        1 TP        0.016
<       4 CE1        -0.646    1.863   -0.234 ca        1 TP       -0.137
<       5 C6         -1.472    2.129    2.031 ca        1 TP       -0.145
<       6 CZ         -0.759    2.627    0.934 ca        1 TP       -0.112
<       7 HE2        -1.558    2.719    2.931 ha        1 TP        0.129
<       8 S15        -2.782    0.365    3.060 sh        1 TP       -0.254
<       9 H19        -3.541    0.979    3.274 hs        1 TP        0.191
<      10 H29        -0.787   -0.043   -0.938 ha        1 TP        0.134
<      11 H30         0.373    2.045   -0.784 ha        1 TP        0.133
<      12 H31        -0.092    3.578    0.781 ha        1 TP        0.133
<      13 H32        -2.379   -0.916    0.901 ha        1 TP        0.143
---
>       1 CG         -1.959    0.102    0.795 ca        1 TP         -NaNQ
>       2 CD1        -1.249    0.602   -0.303 ca        1 TP         -NaNQ
>       3 CD2        -2.071    0.865    1.963 ca        1 TP         -NaNQ
>       4 CE1        -0.646    1.863   -0.234 ca        1 TP         -NaNQ
>       5 C6         -1.472    2.129    2.031 ca        1 TP         -NaNQ
>       6 CZ         -0.759    2.627    0.934 ca        1 TP         -NaNQ
>       7 HE2        -1.558    2.719    2.931 ha        1 TP         -NaNQ
>       8 S15        -2.782    0.365    3.060 sh        1 TP         -NaNQ
>       9 H19        -3.541    0.979    3.274 hs        1 TP         -NaNQ
>      10 H29        -0.787   -0.043   -0.938 ha        1 TP         -NaNQ
>      11 H30         0.373    2.045   -0.784 ha        1 TP         -NaNQ
>      12 H31        -0.092    3.578    0.781 ha        1 TP         -NaNQ
>      13 H32        -2.379   -0.916    0.901 ha        1 TP         -NaNQ
---------------------------------------
possible FAILURE:  check ash.mol2.dif
/wrkdir/mccarren/amber9/test/antechamber/ash
7,31c7,31
<       1 HH31        2.000    1.000    0. hc        1 ACE       0.080
<       2 CH3         2.000    2.090    0. c3        1 ACE       0.172
<       3 HH32        1.486    2.454    0.890 hc        1 ACE       0.066
<       4 HH33        1.486    2.454    0.890 hc        1 ACE       0.062
<       5 C           3.427    2.641    0. c         1 ACE       0.662
<       6 O           4.391    1.877    0. o         1 ACE       0.606
<       7 N           3.555    3.970    0. n         1 ASH       0.575
<       8 H           2.733    4.556    0. hn        1 ASH       0.334
<       9 CA          4.853    4.614    0. c3        1 ASH       0.047
<      10 HA          5.408    4.316    0.890 h1        1 ASH       0.111
<      11 CB          5.661    4.221    1.232 c3        1 ASH       0.150
<      12 HB2         5.809    3.141    1.241 hc        1 ASH       0.105
<      13 HB3         5.123    4.521    2.131 hc        1 ASH       0.097
<      14 CG          7.019    4.919    1.195 c         1 ASH       0.647
<      15 OD1         7.962    4.313    0.620 o         1 ASH       0.570
<      16 OD2         7.099    6.052    1.741 oh        1 ASH       0.600
<      17 HD2         7.995    6.387    1.653 ho        1 ASH       0.449
<      18 C2          4.713    6.129    0. c         1 ASH       0.639
<      19 O1          3.601    6.653    0. o         1 ASH       0.625
<      20 N1          5.846    6.835    0. n         1 NME       0.559
<      21 H4          6.737    6.359    0. hn        1 NME       0.340
<      22 C1          5.846    8.284    0. c3        1 NME       0.076
<      23 H1          4.819    8.648    0. h1        1 NME       0.074
<      24 H2          6.360    8.648    0.890 h1        1 NME       0.035
<      25 H3          6.360    8.648    0.890 h1        1 NME       0.030
---
>       1 HH31        2.000    1.000    0. hc        1 ACE        -NaNQ
>       2 CH3         2.000    2.090    0. c3        1 ACE        -NaNQ
>       3 HH32        1.486    2.454    0.890 hc        1 ACE        -NaNQ
>       4 HH33        1.486    2.454    0.890 hc        1 ACE        -NaNQ
>       5 C           3.427    2.641    0. c         1 ACE        -NaNQ
>       6 O           4.391    1.877    0. o         1 ACE        -NaNQ
>       7 N           3.555    3.970    0. n         1 ASH        -NaNQ
>       8 H           2.733    4.556    0. hn        1 ASH        -NaNQ
>       9 CA          4.853    4.614    0. c3        1 ASH        -NaNQ
>      10 HA          5.408    4.316    0.890 h1        1 ASH        -NaNQ
>      11 CB          5.661    4.221    1.232 c3        1 ASH        -NaNQ
>      12 HB2         5.809    3.141    1.241 hc        1 ASH        -NaNQ
>      13 HB3         5.123    4.521    2.131 hc        1 ASH        -NaNQ
>      14 CG          7.019    4.919    1.195 c         1 ASH        -NaNQ
>      15 OD1         7.962    4.313    0.620 o         1 ASH        -NaNQ
>      16 OD2         7.099    6.052    1.741 oh        1 ASH        -NaNQ
>      17 HD2         7.995    6.387    1.653 ho        1 ASH        -NaNQ
>      18 C2          4.713    6.129    0. c         1 ASH        -NaNQ
>      19 O1          3.601    6.653    0. o         1 ASH        -NaNQ
>      20 N1          5.846    6.835    0. n         1 NME        -NaNQ
>      21 H4          6.737    6.359    0. hn        1 NME        -NaNQ
>      22 C1          5.846    8.284    0. c3        1 NME        -NaNQ
>      23 H1          4.819    8.648    0. h1        1 NME        -NaNQ
>      24 H2          6.360    8.648    0.890 h1        1 NME        -NaNQ
>      25 H3          6.360    8.648    0.890 h1        1 NME        -NaNQ
---------------------------------------
possible FAILURE:  check sustiva.mol2.dif
/wrkdir/mccarren/amber9/test/antechamber/sustiva
7,36c7,36
<       1 C1          0.728    1.403    0.255 ca        1 SUS       0.049
<       2 H1          0.136    1.756    0.782 ha        1 SUS       0.169
<       3 C2          0.803    0.080    0.150 ca        1 SUS       0.178
<       4 C3          0.290    0.932    0.158 c3        1 SUS       0.315
<       5 C4          1.635    0.352    0.032 c1        1 SUS       0.196
<       6 C5          2.718    0.123    0.062 c1        1 SUS       0.013
<       7 C6          4.044    0.695    0.177 cx        1 SUS       0.078
<       8 H2          4.741    0.335    0.558 hc        1 SUS       0.108
<       9 C7          4.600    1.013    1.541 cx        1 SUS       0.107
<      10 H3          5.646    0.820    1.697 hc        1 SUS       0.080
<      11 H4          3.975    0.806    2.390 hc        1 SUS       0.082
<      12 C8          4.207    2.123    0.629 cx        1 SUS       0.112
<      13 H5          4.981    2.699    0.155 hc        1 SUS       0.079
<      14 H6          3.314    2.676    0.858 hc        1 SUS       0.080
<      15 C9          0.117    1.500    1.582 c3        1 SUS       0.619
<      16 F1          1.056    2.097    1.693 f         1 SUS       0.229
<      17 F2          0.170    0.536    2.480 f         1 SUS       0.230
<      18 F3          1.047    2.380    1.866 f         1 SUS       0.214
<      19 O1          0.232    2.048    0.712 os        1 SUS       0.376
<      20 C10         0.893    2.538    1.245 c         1 SUS       0.841
<      21 O2          0.922    3.624    1.713 o         1 SUS       0.580
<      22 N1          1.964    1.696    1.242 n         1 SUS       0.474
<      23 H7          2.776    2.054    1.692 hn        1 SUS       0.356
<      24 C11         1.919    0.369    0.836 ca        1 SUS       0.109
<      25 C12         2.963    0.503    1.114 ca        1 SUS       0.172
<      26 H8          3.826    0.154    1.653 ha        1 SUS       0.149
<      27 C13         2.892    1.817    0.700 ca        1 SUS       0.066
<      28 H9          3.697    2.494    0.911 ha        1 SUS       0.156
<      29 C14         1.772    2.262    0.018 ca        1 SUS       0.019
<      30 Cl1         1.678    3.924    0.495 cl        1 SUS       0.075
---
>       1 C1          0.728    1.403    0.255 ca        1 SUS        -NaNQ
>       2 H1          0.136    1.756    0.782 ha        1 SUS        -NaNQ
>       3 C2          0.803    0.080    0.150 ca        1 SUS        -NaNQ
>       4 C3          0.290    0.932    0.158 c3        1 SUS        -NaNQ
>       5 C4          1.635    0.352    0.032 c1        1 SUS        -NaNQ
>       6 C5          2.718    0.123    0.062 c1        1 SUS        -NaNQ
>       7 C6          4.044    0.695    0.177 cx        1 SUS        -NaNQ
>       8 H2          4.741    0.335    0.558 hc        1 SUS        -NaNQ
>       9 C7          4.600    1.013    1.541 cx        1 SUS        -NaNQ
>      10 H3          5.646    0.820    1.697 hc        1 SUS        -NaNQ
>      11 H4          3.975    0.806    2.390 hc        1 SUS        -NaNQ
>      12 C8          4.207    2.123    0.629 cx        1 SUS        -NaNQ
>      13 H5          4.981    2.699    0.155 hc        1 SUS        -NaNQ
>      14 H6          3.314    2.676    0.858 hc        1 SUS        -NaNQ
>      15 C9          0.117    1.500    1.582 c3        1 SUS        -NaNQ
>      16 F1          1.056    2.097    1.693 f         1 SUS        -NaNQ
>      17 F2          0.170    0.536    2.480 f         1 SUS        -NaNQ
>      18 F3          1.047    2.380    1.866 f         1 SUS        -NaNQ
>      19 O1          0.232    2.048    0.712 os        1 SUS        -NaNQ
>      20 C10         0.893    2.538    1.245 c         1 SUS        -NaNQ
>      21 O2          0.922    3.624    1.713 o         1 SUS        -NaNQ
>      22 N1          1.964    1.696    1.242 n         1 SUS        -NaNQ
>      23 H7          2.776    2.054    1.692 hn        1 SUS        -NaNQ
>      24 C11         1.919    0.369    0.836 ca        1 SUS        -NaNQ
>      25 C12         2.963    0.503    1.114 ca        1 SUS        -NaNQ
>      26 H8          3.826    0.154    1.653 ha        1 SUS        -NaNQ
>      27 C13         2.892    1.817    0.700 ca        1 SUS        -NaNQ
>      28 H9          3.697    2.494    0.911 ha        1 SUS        -NaNQ
>      29 C14         1.772    2.262    0.018 ca        1 SUS        -NaNQ
>      30 Cl1         1.678    3.924    0.495 cl        1 SUS        -NaNQ
---------------------------------------
possible FAILURE:  check fluorescein.mol2.dif
/wrkdir/mccarren/amber9/test/antechamber/fluorescein
1,82d0
< @<TRIPOS>MOLECULE
< FLR
<    35    38     1     0     0
< SMALL
< bcc
< @<TRIPOS>ATOM
<       1 C1          2.599    2.502    0.170 ca        1 FLR       0.437
<       2 C2          1.917    3.771    0.131 ca        1 FLR       0.573
<       3 C3          0.460    3.685    0.060 ca        1 FLR       0.310
<       4 C4          0.190    2.504    0.049 ca        1 FLR       0.000
<       5 C5          0.494    1.250    0.112 ca        1 FLR       0.316
<       6 C6          1.914    1.326    0.153 ca        1 FLR       0.444
<       7 C7          0.127    0.003    0.135 cc        1 FLR       0.236
<       8 C8          0.658    1.157    0.218 cd        1 FLR       0.327
<       9 C9          2.075    1.035    0.257 cd        1 FLR       0.378
<      10 O10         2.643    0.190    0.211 os        1 FLR       0.415
<      11 C11         0.151    2.493    0.271 cd        1 FLR       0.012
<      12 C12         0.955    3.569    0.382 cc        1 FLR       0.329
<      13 C13         2.410    3.450    0.451 c         1 FLR       0.585
<      14 C14         2.914    2.101    0.374 cc        1 FLR       0.391
<      15 O15         2.502    4.852    0.161 o         1 FLR       0.732
<      16 O16         3.137    4.435    0.574 o         1 FLR       0.706
<      17 C17         2.252    0.251    2.180 c         1 FLR       0.903
<      18 O18         3.236    0.350    2.917 o         1 FLR       0.856
<      19 O19         1.060    0.182    2.455 o         1 FLR       0.783
<      20 C20         2.018    0.063    1.679 ca        1 FLR       0.138
<      21 C21         1.617    0.095    0.340 ca        1 FLR       0.038
<      22 C22         2.582    0.206    0.663 ca        1 FLR       0.097
<      23 C23         3.922    0.280    0.281 ca        1 FLR       0.117
<      24 C24         4.313    0.248    1.043 ca        1 FLR       0.167
<      25 C25         3.350    0.138    2.035 ca        1 FLR       0.166
<      26 H26         3.673    2.494    0.216 ha        1 FLR       0.128
<      27 H27         0.077    4.616    0.008 ha        1 FLR       0.111
<      28 H28         1.263    2.488    0.015 ha        1 FLR       0.123
<      29 H29         0.913    2.628    0.212 ha        1 FLR       0.123
<      30 H30         0.550    4.565    0.416 ha        1 FLR       0.111
<      31 H31         3.976    1.944    0.413 ha        1 FLR       0.128
<      32 H32         1.266    0.022    2.444 ha        1 FLR       0.121
<      33 H33         4.641    0.364    1.073 ha        1 FLR       0.156
<      34 H34         5.358    0.307    1.303 ha        1 FLR       0.096
<      35 H35         3.630    0.111    3.075 ha        1 FLR       0.098
< @<TRIPOS>BOND
<      1    1    2 ar
<      2    1    6 ar
<      3    1   26 1
<      4    2    3 ar
<      5    2   15 1
<      6    3    4 ar
<      7    3   27 1
<      8    4    5 ar
<      9    4   28 1
<     10    5    6 ar
<     11    5    7 1
<     12    6   10 1
<     13    7    8 2
<     14    7   21 1
<     15    8    9 1
<     16    8   11 1
<     17    9   10 1
<     18    9   14 2
<     19   11   12 2
<     20   11   29 1
<     21   12   13 1
<     22   12   30 1
<     23   13   14 1
<     24   13   16 2
<     25   14   31 1
<     26   17   18 1
<     27   17   19 1
<     28   17   22 1
<     29   20   21 ar
<     30   20   25 ar
<     31   20   32 1
<     32   21   22 ar
<     33   22   23 ar
<     34   23   24 ar
<     35   23   33 1
<     36   24   25 ar
<     37   24   34 1
<     38   25   35 1
< @<TRIPOS>SUBSTRUCTURE
<      1 FLR         1 TEMP              0 ****  ****    0 ROOT
---------------------------------------
possible FAILURE:  check frcmod.dif
/wrkdir/mccarren/amber9/test/antechamber/fluorescein
1,24d0
< remark goes here
< MASS
< BOND
< ANGLE
< ca-cc-ca   63.800     117.930   same as ca-cca
< DIHE
< ca-ca-cc-cd   1    2.550       180.000           2.000      same as X -c2-ca-X
< ca-ca-cc-ca   1    2.550       180.000           2.000      same as X -c2-ca-X
< ca-os-cd-cd   1    1.050       180.000           2.000      same as X -c2-os-X
< ca-os-cd-cc   1    1.050       180.000           2.000      same as X -c2-os-X
< IMPROPER
< ca-ca-ca-ha         1.1          180.0         2.0          General improper torsional angle (2 general atom types)
< ca-ca-ca-o          1.1          180.0         2.0          Using default value
< ca-ca-ca-cc         1.1          180.0         2.0          Using default value
< ca-ca-ca-os         1.1          180.0         2.0          Using default value
< ca-ca-cc-cd         1.1          180.0         2.0          Using default value
< cc-cd-cd-cd         1.1          180.0         2.0          Using default value
< cc-cd-cd-os         1.1          180.0         2.0          Using default value
< cc-cd-cd-ha         1.1          180.0         2.0          Using default value
< c -cd-cc-ha         1.1          180.0         2.0          Using default value
< cc-cc-c -o         10.5          180.0         2.0          General improper torsional angle (2 general atom types)
< ca-o -c -o          1.1          180.0         2.0          General improper torsional angle (1 general atom type)
< c -ca-ca-ca         1.1          180.0         2.0          Using default value
< NONBON
---------------------------------------
possible FAILURE:  check DGN.mol2.dif
/wrkdir/mccarren/amber9/test/antechamber/guanine_amber
7,38c7,38
<       1 H5T         1.866    1.500    0. HO        1 DGN       0.414
<       2 O5'         1.958    1.721    0.930 OH        1 DGN      -0.620
<       3 C5'         0.788    2.111    1.674 CT        1 DGN       0.114
<       4 H5'1        0.060    1.301    1.657 H1        1 DGN       0.054
<       5 H5'2        0.351    3.002    1.223 H1        1 DGN       0.038
<       6 C4'         1.166    2.413    3.115 CT        1 DGN       0.134
<       7 H4'         0.392    3.030    3.572 H1        1 DGN       0.094
<       8 O4'         1.142    1.170    3.880 OS        1 DGN      -0.413
<       9 C1'         2.468    0.738    4.147 CT        1 DGN       0.261
<      10 H1'         2.623    0.685    5.225 H2        1 DGN       0.112
<      11 N9          2.591   -0.679    3.703 N*        1 DGN      -0.221
<      12 C8          2.813   -1.180    2.437 CK        1 DGN       0.406
<      13 H8          2.924   -0.505    1.601 H5        1 DGN       0.086
<      14 N7          2.867   -2.488    2.383 NB        1 DGN      -0.595
<      15 C5          2.667   -2.885    3.700 CB        1 DGN       0.177
<      16 C6          2.618   -4.183    4.273 C         1 DGN       0.650
<      17 O6          2.745   -5.275    3.720 O         1 DGN      -0.601
<      18 N1          2.392   -4.124    5.653 NA        1 DGN      -0.508
<      19 H1          2.340   -4.992    6.148 H         1 DGN       0.334
<      20 C2          2.236   -2.965    6.385 CA        1 DGN       0.678
<      21 N2          2.028   -3.123    7.700 N2        1 DGN      -0.891
<      22 H21         1.963   -3.996    8.204 H         1 DGN       0.408
<      23 H22         1.904   -2.280    8.242 H         1 DGN       0.428
<      24 N3          2.284   -1.749    5.848 NC        1 DGN      -0.674
<      25 C4          2.503   -1.789    4.506 CB        1 DGN       0.116
<      26 C3'         2.576    2.967    3.331 CT        1 DGN       0.120
<      27 H3'         2.882    3.536    2.453 H1        1 DGN       0.077
<      28 C2'         3.425    1.699    3.439 CT        1 DGN      -0.148
<      29 H2'1        4.178    1.697    2.651 HC        1 DGN       0.077
<      30 H2'2        3.917    1.672    4.411 HC        1 DGN       0.076
<      31 O3'         2.786    3.721    4.516 OH        1 DGN      -0.594
<      32 H3T         3.678    4.058    4.629 HO        1 DGN       0.407
---
>       1 H5T         1.866    1.500    0. HO        1 DGN        -NaNQ
>       2 O5'         1.958    1.721    0.930 OH        1 DGN        -NaNQ
>       3 C5'         0.788    2.111    1.674 CT        1 DGN        -NaNQ
>       4 H5'1        0.060    1.301    1.657 H1        1 DGN        -NaNQ
>       5 H5'2        0.351    3.002    1.223 H1        1 DGN        -NaNQ
>       6 C4'         1.166    2.413    3.115 CT        1 DGN        -NaNQ
>       7 H4'         0.392    3.030    3.572 H1        1 DGN        -NaNQ
>       8 O4'         1.142    1.170    3.880 OS        1 DGN        -NaNQ
>       9 C1'         2.468    0.738    4.147 CT        1 DGN        -NaNQ
>      10 H1'         2.623    0.685    5.225 H2        1 DGN        -NaNQ
>      11 N9          2.591   -0.679    3.703 N*        1 DGN        -NaNQ
>      12 C8          2.813   -1.180    2.437 CK        1 DGN        -NaNQ
>      13 H8          2.924   -0.505    1.601 H5        1 DGN        -NaNQ
>      14 N7          2.867   -2.488    2.383 NB        1 DGN        -NaNQ
>      15 C5          2.667   -2.885    3.700 CB        1 DGN        -NaNQ
>      16 C6          2.618   -4.183    4.273 C         1 DGN        -NaNQ
>      17 O6          2.745   -5.275    3.720 O         1 DGN        -NaNQ
>      18 N1          2.392   -4.124    5.653 NA        1 DGN        -NaNQ
>      19 H1          2.340   -4.992    6.148 H         1 DGN        -NaNQ
>      20 C2          2.236   -2.965    6.385 CA        1 DGN        -NaNQ
>      21 N2          2.028   -3.123    7.700 N2        1 DGN        -NaNQ
>      22 H21         1.963   -3.996    8.204 H         1 DGN        -NaNQ
>      23 H22         1.904   -2.280    8.242 H         1 DGN        -NaNQ
>      24 N3          2.284   -1.749    5.848 NC        1 DGN        -NaNQ
>      25 C4          2.503   -1.789    4.506 CB        1 DGN        -NaNQ
>      26 C3'         2.576    2.967    3.331 CT        1 DGN        -NaNQ
>      27 H3'         2.882    3.536    2.453 H1        1 DGN        -NaNQ
>      28 C2'         3.425    1.699    3.439 CT        1 DGN        -NaNQ
>      29 H2'1        4.178    1.697    2.651 HC        1 DGN        -NaNQ
>      30 H2'2        3.917    1.672    4.411 HC        1 DGN        -NaNQ
>      31 O3'         2.786    3.721    4.516 OH        1 DGN        -NaNQ
>      32 H3T         3.678    4.058    4.629 HO        1 DGN        -NaNQ
---------------------------------------
