
#######################################################
#                                                     #
#                        LGA                          #
#                  ---------------                    #
#                                                     #
#               Local-Global Alignment                #
#        A Method for Finding 3-D Similarities        #
#               in Protein Structures                 #
#                                                     #
#                  ------------ 10/2009               #
#                                                     #
#      Adam Zemla (adamz@llnl.gov)                    #
#      Lawrence Livermore National Laboratory, CA     #
#                                                     #
#######################################################

!!!   License for LGA program has expired  !!!
#   For updated version of the LGA program   #
# please contact Adam Zemla:  adamz@llnl.gov #

# Molecule1: number of CA atoms   84 (  643),  selected   74 , name one
# Molecule2: number of CA atoms   74 (  574),  selected   74 , name two
# PARAMETERS: input.pdb  -ie  -3  -d:4  -sda  -swap  -ch1:A  -ch2:A  
# FIXED Atom-Atom correspondence
# GDT and LCS analysis 

LCS - RMSD CUTOFF   5.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    74      11_A - 84_A        1.70     1.70
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    74      11_A - 84_A        1.70     1.70
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    33      12_A - 44_A        1.00     1.93
  LONGEST_CONTINUOUS_SEGMENT:    33      13_A - 45_A        0.98     1.86
  LCS_AVERAGE:     33.11

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:   74
LCS_GDT     RESIDUE       RESIDUE       SEGMENT_SIZE    GLOBAL DISTANCE TEST COLUMNS: number of residues under the threshold assigned to each residue pair
LCS_GDT   NAME NUMBER   NAME NUMBER    1.0  2.0  5.0    0.5  1.0  1.5  2.0  2.5  3.0  3.5  4.0  4.5  5.0  5.5  6.0  6.5  7.0  7.5  8.0  8.5  9.0  9.5 10.0
LCS_GDT     P    11_A     P    11_A     32   74   74      7   12   28   57   63   67   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     W    12_A     W    12_A     33   74   74      7   12   45   59   64   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    13_A     K    13_A     33   74   74      8   37   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    14_A     V    14_A     33   74   74     16   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     S    15_A     S    15_A     33   74   74     16   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    16_A     V    16_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     N    17_A     N    17_A     33   74   74     14   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    18_A     V    18_A     33   74   74     13   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     H    19_A     H    19_A     33   74   74      3   16   34   58   63   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     S    20_A     S    20_A     33   74   74     14   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     F    21_A     F    21_A     33   74   74      9   35   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    22_A     K    22_A     33   74   74     12   35   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     P    23_A     P    23_A     33   74   74     12   35   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    24_A     E    24_A     33   74   74     11   35   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    25_A     E    25_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     L    26_A     L    26_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     M    27_A     M    27_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    28_A     V    28_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    29_A     K    29_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     T    30_A     T    30_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    31_A     K    31_A     33   74   74     12   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     D    32_A     D    32_A     33   74   74     17   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     G    33_A     G    33_A     33   74   74     13   36   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     Y    34_A     Y    34_A     33   74   74     17   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    35_A     V    35_A     33   74   74     17   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    36_A     E    36_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    37_A     V    37_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     S    38_A     S    38_A     33   74   74     16   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     G    39_A     G    39_A     33   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    40_A     K    40_A     33   74   74     17   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     H    41_A     H    41_A     33   74   74     17   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    42_A     E    42_A     33   74   74     17   37   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    43_A     E    43_A     33   74   74     11   28   52   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    44_A     K    44_A     33   74   74      3   31   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     Q    45_A     Q    45_A     33   74   74     16   38   53   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     Q    46_A     Q    46_A     27   74   74     11   20   29   45   62   67   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    47_A     E    47_A     27   74   74      3   35   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     G    48_A     G    48_A      3   74   74      3    3    4   59   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     G    49_A     G    49_A      3   74   74      3    3    4   57   63   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     I    50_A     I    50_A      3   74   74      3    3    4    5    8   68   71   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    51_A     V    51_A     18   74   74      8   20   29   55   63   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     S    52_A     S    52_A     18   74   74     11   30   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    53_A     K    53_A     18   74   74     12   32   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     N    54_A     N    54_A     18   74   74     17   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     F    55_A     F    55_A     18   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     T    56_A     T    56_A     18   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    57_A     K    57_A     18   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     K    58_A     K    58_A     18   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     I    59_A     I    59_A     18   74   74     16   37   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     Q    60_A     Q    60_A     18   74   74     17   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     L    61_A     L    61_A     18   74   74     17   37   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     P    62_A     P    62_A     18   74   74     17   36   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     A    63_A     A    63_A     18   74   74      6   34   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    64_A     E    64_A     18   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    65_A     V    65_A     18   74   74      6   38   53   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     D    66_A     D    66_A     18   74   74      3   19   44   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     P    67_A     P    67_A     18   74   74      3    4   22   40   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    68_A     V    68_A     18   74   74      3   12   24   47   60   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     T    69_A     T    69_A     17   74   74      7   14   37   51   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     V    70_A     V    70_A     17   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     T    71_A     T    71_A     17   74   74      3   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     S    72_A     S    72_A     17   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     S    73_A     S    73_A     17   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     L    74_A     L    74_A     17   74   74     16   38   53   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     S    75_A     S    75_A     17   74   74      7   24   42   57   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     P    76_A     P    76_A     17   74   74      6   11   36   44   60   65   71   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    77_A     E    77_A     17   74   74      7   31   45   57   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     G    78_A     G    78_A     17   74   74      7   33   48   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     L    79_A     L    79_A     17   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     L    80_A     L    80_A     17   74   74     12   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     I    81_A     I    81_A     17   74   74     18   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     I    82_A     I    82_A     17   74   74     14   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     E    83_A     E    83_A     17   74   74     14   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_GDT     A    84_A     A    84_A     17   74   74     14   38   54   60   65   68   72   74   74   74   74   74   74   74   74   74   74   74   74   74 
LCS_AVERAGE  LCS_A:  77.70  (  33.11  100.00  100.00 )

GLOBAL_DISTANCE_TEST (summary information about detected largest sets of residues (represented by selected AToms) that can fit under specified thresholds)
GDT DIST_CUTOFF  0.50   1.00   1.50   2.00   2.50   3.00   3.50   4.00   4.50   5.00   5.50   6.00   6.50   7.00   7.50   8.00   8.50   9.00   9.50  10.00
GDT NUMBER_AT     18     38     54     60     65     68     72     74     74     74     74     74     74     74     74     74     74     74     74     74 
GDT PERCENT_AT  24.32  51.35  72.97  81.08  87.84  91.89  97.30 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00
GDT RMS_LOCAL    0.33   0.66   0.95   1.09   1.29   1.41   1.60   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70
GDT RMS_ALL_AT   1.96   1.77   1.74   1.71   1.71   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70   1.70

# Checking swapping
#   possible swapping detected:  F    21_A      F    21_A
#   possible swapping detected:  E    36_A      E    36_A
#   possible swapping detected:  E    42_A      E    42_A
#   possible swapping detected:  E    83_A      E    83_A

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    P    11_A      P    11_A     3.300     0    0.095   0.230     4.530   45.119   46.667
LGA    W    12_A      W    12_A     2.466     0    0.048   0.203     2.994   66.905   62.109
LGA    K    13_A      K    13_A     1.239     0    0.067   0.965     3.632   79.286   70.899
LGA    V    14_A      V    14_A     0.556     0    0.099   1.122     2.384   92.857   84.490
LGA    S    15_A      S    15_A     0.748     0    0.114   0.211     1.039   88.214   88.968
LGA    V    16_A      V    16_A     0.619     0    0.066   1.006     2.060   95.238   87.007
LGA    N    17_A      N    17_A     0.408     0    0.019   0.052     0.815   92.857   91.667
LGA    V    18_A      V    18_A     0.897     0    0.165   0.938     2.867   77.738   78.503
LGA    H    19_A      H    19_A     3.033     0    0.530   1.329     6.720   63.095   42.333
LGA    S    20_A      S    20_A     0.983     0    0.019   0.643     1.865   83.810   80.159
LGA    F    21_A      F    21_A     1.297     0    0.082   0.243     1.819   81.429   81.515
LGA    K    22_A      K    22_A     1.566     0    0.051   0.327     3.574   77.143   67.143
LGA    P    23_A      P    23_A     1.752     0    0.030   0.043     2.337   75.000   70.612
LGA    E    24_A      E    24_A     1.719     0    0.021   0.677     2.619   77.143   68.571
LGA    E    25_A      E    25_A     0.717     0    0.047   0.159     1.074   88.214   88.466
LGA    L    26_A      L    26_A     0.607     0    0.052   0.279     1.143   90.476   90.536
LGA    M    27_A      M    27_A     0.654     0    0.030   0.990     1.718   90.476   84.940
LGA    V    28_A      V    28_A     0.593     0    0.022   0.073     1.018   88.214   87.891
LGA    K    29_A      K    29_A     1.015     0    0.045   0.600     2.430   88.214   83.651
LGA    T    30_A      T    30_A     0.867     0    0.048   0.171     1.218   90.476   86.599
LGA    K    31_A      K    31_A     0.998     0    0.042   1.509     8.234   90.476   60.952
LGA    D    32_A      D    32_A     0.767     0    0.576   1.281     4.290   84.167   72.321
LGA    G    33_A      G    33_A     1.494     0    0.096   0.096     1.919   79.286   79.286
LGA    Y    34_A      Y    34_A     0.840     0    0.030   0.131     1.939   88.214   83.810
LGA    V    35_A      V    35_A     0.787     0    0.055   0.178     1.462   90.476   86.599
LGA    E    36_A      E    36_A     0.620     0    0.058   0.681     3.085   90.476   74.868
LGA    V    37_A      V    37_A     0.759     0    0.039   0.487     1.626   90.476   87.959
LGA    S    38_A      S    38_A     1.012     0    0.111   0.648     2.161   88.214   83.175
LGA    G    39_A      G    39_A     0.692     0    0.056   0.056     0.710   90.476   90.476
LGA    K    40_A      K    40_A     0.765     0    0.037   0.929     5.346   90.476   76.085
LGA    H    41_A      H    41_A     0.649     0    0.038   0.185     2.017   90.476   82.571
LGA    E    42_A      E    42_A     0.931     0    0.105   0.502     2.126   88.214   86.614
LGA    E    43_A      E    43_A     1.995     0    0.169   0.896     2.901   68.929   64.921
LGA    K    44_A      K    44_A     1.813     0    0.516   1.539     4.365   65.476   57.249
LGA    Q    45_A      Q    45_A     1.280     0    0.321   1.036     9.696   70.476   39.683
LGA    Q    46_A      Q    46_A     3.841     0    0.686   0.910     7.766   46.071   27.354
LGA    E    47_A      E    47_A     1.510     0    0.428   1.078     3.558   70.833   64.286
LGA    G    48_A      G    48_A     2.312     0    0.542   0.542     3.807   61.429   61.429
LGA    G    49_A      G    49_A     3.238     0    0.017   0.017     4.104   50.476   50.476
LGA    I    50_A      I    50_A     3.691     0    0.351   1.009    10.047   56.310   33.333
LGA    V    51_A      V    51_A     3.156     0    0.649   1.284     7.278   57.500   39.252
LGA    S    52_A      S    52_A     1.806     0    0.049   0.543     2.127   70.833   70.159
LGA    K    53_A      K    53_A     1.542     0    0.053   0.914     2.592   79.405   74.021
LGA    N    54_A      N    54_A     0.559     0    0.060   1.178     3.697   90.476   82.321
LGA    F    55_A      F    55_A     0.578     0    0.034   0.083     1.097   95.238   88.918
LGA    T    56_A      T    56_A     0.804     0    0.039   0.144     1.131   88.214   89.184
LGA    K    57_A      K    57_A     0.677     0    0.040   0.658     4.172   90.476   76.032
LGA    K    58_A      K    58_A     0.391     0    0.050   0.536     1.738   95.238   89.630
LGA    I    59_A      I    59_A     1.319     0    0.068   0.144     2.613   85.952   75.417
LGA    Q    60_A      Q    60_A     1.157     0    0.060   0.683     2.490   81.429   76.772
LGA    L    61_A      L    61_A     1.229     0    0.127   0.249     1.687   79.286   80.357
LGA    P    62_A      P    62_A     1.510     0    0.023   0.048     2.101   83.810   77.959
LGA    A    63_A      A    63_A     1.320     0    0.121   0.139     1.845   79.286   78.000
LGA    E    64_A      E    64_A     1.134     0    0.075   1.032     3.927   79.524   69.101
LGA    V    65_A      V    65_A     1.467     0    0.092   1.042     2.919   77.143   75.510
LGA    D    66_A      D    66_A     2.284     0    0.154   1.043     3.670   59.167   58.333
LGA    P    67_A      P    67_A     3.219     0    0.677   0.616     3.580   51.905   51.088
LGA    V    68_A      V    68_A     3.698     0    0.299   1.243     7.663   48.333   38.435
LGA    T    69_A      T    69_A     3.098     0    0.507   0.978     4.243   48.571   49.456
LGA    V    70_A      V    70_A     0.663     0    0.126   0.913     2.716   90.595   82.109
LGA    T    71_A      T    71_A     0.763     0    0.140   1.042     2.440   95.238   85.714
LGA    S    72_A      S    72_A     0.440     0    0.014   0.706     2.290   92.857   89.365
LGA    S    73_A      S    73_A     0.695     0    0.101   0.658     1.736   90.476   86.032
LGA    L    74_A      L    74_A     1.190     0    0.031   1.329     3.971   77.381   69.405
LGA    S    75_A      S    75_A     2.331     0    0.028   0.072     2.696   62.976   64.921
LGA    P    76_A      P    76_A     3.769     0    0.039   0.152     4.521   46.667   42.653
LGA    E    77_A      E    77_A     2.363     0    0.025   1.162     6.387   66.905   52.434
LGA    G    78_A      G    78_A     2.116     0    0.068   0.068     2.116   66.786   66.786
LGA    L    79_A      L    79_A     0.780     0    0.080   1.035     3.199   88.214   82.024
LGA    L    80_A      L    80_A     0.599     0    0.067   0.211     0.896   90.476   90.476
LGA    I    81_A      I    81_A     0.501     0    0.073   0.687     1.556   92.857   88.333
LGA    I    82_A      I    82_A     0.464     0    0.024   0.721     2.055  100.000   92.083
LGA    E    83_A      E    83_A     0.761     0    0.036   0.188     1.308   90.476   89.471
LGA    A    84_A      A    84_A     0.903     0    0.063   0.077     3.088   75.952   75.333

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:       74     296    296  100.00     574    574  100.00                74
SUMMARY(RMSD_GDC):     1.698          1.721                  2.401           79.094   73.017

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)   84   74    4.0     74    1.70    83.108    91.364     4.115

LGA_LOCAL      RMSD:   1.698  Number of atoms:   74  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   1.698  Number of assigned atoms:   74 
Std_ASGN_ATOMS RMSD:   1.698  Standard rmsd on all 74 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =  -0.410109 * X  +   0.680309 * Y  +  -0.607446 * Z  +  25.013538
  Y_new =   0.175384 * X  +   0.712428 * Y  +   0.679476 * Z  + -53.385265
  Z_new =   0.895015 * X  +   0.172123 * Y  +  -0.411488 * Z  +   1.483650 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ:  2.737478 -1.108464  2.745416   [DEG:  156.8459  -63.5103  157.3008 ]
ZXZ: -2.412107  1.994882  1.380803   [DEG: -138.2036  114.2983   79.1142 ]
 
# END of job
