
#######################################################
#                                                     #
#                        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  153 ( 1254),  selected   76 , name one
# Molecule2: number of CA atoms   76 (  627),  selected   76 , 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:    76       1_A - 76_A        1.07     1.07
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    76       1_A - 76_A        1.07     1.07
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    75       1_A - 75_A        0.95     1.08
  LCS_AVERAGE:     97.45

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:   76
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     M     1_A     M     1_A     75   76   76      6   27   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     K     2_A     K     2_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     I     3_A     I     3_A     75   76   76     34   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     H     4_A     H     4_A     75   76   76     40   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     E     5_A     E     5_A     75   76   76     26   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     F     6_A     F     6_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     G     7_A     G     7_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L     8_A     L     8_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     A     9_A     A     9_A     75   76   76     40   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    10_A     L    10_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     F    11_A     F    11_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     G    12_A     G    12_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    13_A     E    13_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     H    14_A     H    14_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     Y    15_A     Y    15_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     S    16_A     S    16_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     A    17_A     A    17_A     75   76   76     47   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    18_A     N    18_A     75   76   76     45   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    19_A     Q    19_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     F    20_A     F    20_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     A    21_A     A    21_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    22_A     K    22_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    23_A     I    23_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    24_A     L    24_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    25_A     I    25_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    26_A     N    26_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    27_A     K    27_A     75   76   76     32   63   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    28_A     D    28_A     75   76   76      8   57   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     G    29_A     G    29_A     75   76   76     25   63   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     S    30_A     S    30_A     75   76   76     39   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    31_A     N    31_A     75   76   76     32   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    32_A     V    32_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    33_A     D    33_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     R    34_A     R    34_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    35_A     K    35_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     T    36_A     T    36_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    37_A     I    37_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    38_A     Q    38_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    39_A     N    39_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     W    40_A     W    40_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    41_A     I    41_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    42_A     N    42_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     R    43_A     R    43_A     75   76   76     45   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    44_A     D    44_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    45_A     Q    45_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    46_A     D    46_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    47_A     L    47_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    48_A     N    48_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    49_A     D    49_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     W    50_A     W    50_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    51_A     V    51_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    52_A     I    52_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    53_A     V    53_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    54_A     Q    54_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    55_A     L    55_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    56_A     K    56_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    57_A     E    57_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    58_A     E    58_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    59_A     L    59_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    60_A     L    60_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    61_A     K    61_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     R    62_A     R    62_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    63_A     E    63_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    64_A     V    64_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    65_A     I    65_A     75   76   76     31   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    66_A     L    66_A     75   76   76      9   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    67_A     K    67_A     75   76   76     20   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    68_A     N    68_A     75   76   76     48   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    69_A     L    69_A     75   76   76      9   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    70_A     L    70_A     75   76   76      9   56   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     T    71_A     T    71_A     75   76   76      9   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    72_A     N    72_A     75   76   76      9   66   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    73_A     L    73_A     75   76   76      9   56   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     S    74_A     S    74_A     75   76   76      9   53   74   74   74   74   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    75_A     Q    75_A     75   76   76      3    3    4    4    8   73   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_GDT     A    76_A     A    76_A      4   76   76      3    3    4   65   70   73   76   76   76   76   76   76   76   76   76   76   76   76   76   76 
LCS_AVERAGE  LCS_A:  99.15  (  97.45  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     48     66     74     74     74     74     76     76     76     76     76     76     76     76     76     76     76     76     76     76 
GDT PERCENT_AT  63.16  86.84  97.37  97.37  97.37  97.37 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00
GDT RMS_LOCAL    0.32   0.54   0.70   0.70   0.70   0.70   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07
GDT RMS_ALL_AT   1.25   1.18   1.13   1.13   1.13   1.13   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07   1.07

# Checking swapping
#   possible swapping detected:  E    13_A      E    13_A
#   possible swapping detected:  Y    15_A      Y    15_A
#   possible swapping detected:  E    58_A      E    58_A

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    M     1_A      M     1_A     1.588     0    0.016   1.049     4.266   75.119   68.512
LGA    K     2_A      K     2_A     0.307     0    0.021   0.673     2.336   95.238   89.788
LGA    I     3_A      I     3_A     0.836     0    0.037   0.074     1.679   90.595   84.940
LGA    H     4_A      H     4_A     0.875     0    0.034   1.412     6.460   90.476   59.048
LGA    E     5_A      E     5_A     1.184     0    0.039   0.948     5.847   85.952   61.429
LGA    F     6_A      F     6_A     0.485     0    0.028   0.061     0.721   95.238   98.268
LGA    G     7_A      G     7_A     0.622     0    0.022   0.022     0.735   90.476   90.476
LGA    L     8_A      L     8_A     0.945     0    0.048   1.211     3.268   90.476   79.940
LGA    A     9_A      A     9_A     0.881     0    0.037   0.042     0.952   90.476   90.476
LGA    L    10_A      L    10_A     0.397     0    0.075   1.244     2.795   95.238   87.857
LGA    F    11_A      F    11_A     0.319     0    0.034   0.051     0.694  100.000   95.671
LGA    G    12_A      G    12_A     0.486     0    0.041   0.041     0.633   95.238   95.238
LGA    E    13_A      E    13_A     0.559     0    0.036   0.550     1.847   90.476   86.508
LGA    H    14_A      H    14_A     0.433     0    0.104   1.024     2.342  100.000   90.095
LGA    Y    15_A      Y    15_A     0.540     0    0.071   0.076     0.970   90.476   90.476
LGA    S    16_A      S    16_A     0.482     0    0.042   0.102     0.547   95.238   96.825
LGA    A    17_A      A    17_A     0.685     0    0.023   0.022     0.781   90.476   90.476
LGA    N    18_A      N    18_A     0.440     0    0.038   0.835     3.233  100.000   86.964
LGA    Q    19_A      Q    19_A     0.275     0    0.035   0.872     2.243  100.000   92.011
LGA    F    20_A      F    20_A     0.244     0    0.032   0.115     1.021  100.000   94.848
LGA    A    21_A      A    21_A     0.208     0    0.030   0.030     0.233  100.000  100.000
LGA    K    22_A      K    22_A     0.204     0    0.043   0.801     2.078  100.000   90.952
LGA    I    23_A      I    23_A     0.322     0    0.099   0.198     0.552   97.619   98.810
LGA    L    24_A      L    24_A     0.314     0    0.038   1.233     2.891  100.000   90.238
LGA    I    25_A      I    25_A     0.464     0    0.088   1.612     4.445   97.619   81.012
LGA    N    26_A      N    26_A     0.229     0    0.018   0.074     0.541  100.000   98.810
LGA    K    27_A      K    27_A     0.755     0    0.064   0.361     1.713   85.952   83.492
LGA    D    28_A      D    28_A     1.141     0    0.016   0.698     2.301   83.690   80.476
LGA    G    29_A      G    29_A     0.809     0    0.082   0.082     0.858   90.476   90.476
LGA    S    30_A      S    30_A     0.415     0    0.030   0.255     1.488   97.619   93.730
LGA    N    31_A      N    31_A     0.537     0    0.024   0.978     4.215   95.238   85.179
LGA    V    32_A      V    32_A     0.347     0    0.029   1.326     2.828  100.000   88.844
LGA    D    33_A      D    33_A     0.523     0    0.027   0.440     1.469   97.619   92.917
LGA    R    34_A      R    34_A     0.399     0    0.018   1.272     6.865  100.000   74.026
LGA    K    35_A      K    35_A     0.318     0    0.044   0.239     0.787  100.000   98.942
LGA    T    36_A      T    36_A     0.309     0    0.020   0.153     0.462  100.000  100.000
LGA    I    37_A      I    37_A     0.347     0    0.009   0.086     0.404  100.000  100.000
LGA    Q    38_A      Q    38_A     0.287     0    0.046   1.448     5.556  100.000   75.503
LGA    N    39_A      N    39_A     0.333     0    0.052   1.443     4.392   97.619   78.512
LGA    W    40_A      W    40_A     0.375     0    0.058   0.060     0.570  100.000   96.599
LGA    I    41_A      I    41_A     0.498     0    0.003   0.157     0.838   95.238   94.048
LGA    N    42_A      N    42_A     0.855     0    0.025   0.138     1.228   88.214   89.345
LGA    R    43_A      R    43_A     1.146     0    0.081   0.880     5.315   88.214   65.844
LGA    D    44_A      D    44_A     0.509     0    0.032   0.196     0.991   95.238   92.857
LGA    Q    45_A      Q    45_A     0.560     0    0.054   1.105     4.297   92.857   70.688
LGA    D    46_A      D    46_A     0.683     0    0.066   0.108     1.330   88.214   84.821
LGA    L    47_A      L    47_A     0.368     0    0.012   1.257     2.965   97.619   86.667
LGA    N    48_A      N    48_A     0.538     0    0.041   1.078     3.381   95.238   80.417
LGA    D    49_A      D    49_A     0.768     0    0.011   0.547     1.577   90.476   90.655
LGA    W    50_A      W    50_A     0.812     0    0.069   0.940     6.928   90.476   55.204
LGA    V    51_A      V    51_A     0.365     0    0.028   1.336     2.733   95.238   86.122
LGA    I    52_A      I    52_A     0.556     0    0.008   0.130     1.018   90.476   89.345
LGA    V    53_A      V    53_A     0.555     0    0.017   1.242     3.086   90.476   82.177
LGA    Q    54_A      Q    54_A     0.611     0    0.020   0.274     1.017   90.476   91.587
LGA    L    55_A      L    55_A     0.566     0    0.009   1.229     2.513   90.476   85.476
LGA    K    56_A      K    56_A     0.934     0    0.038   0.920     3.866   90.476   77.725
LGA    E    57_A      E    57_A     0.663     0    0.045   0.737     3.604   90.476   81.270
LGA    E    58_A      E    58_A     0.545     0    0.036   0.685     2.140   92.857   83.757
LGA    L    59_A      L    59_A     0.835     0    0.059   1.254     3.623   90.476   82.321
LGA    L    60_A      L    60_A     0.953     0    0.010   1.250     2.716   85.952   78.750
LGA    K    61_A      K    61_A     1.019     0    0.029   0.558     1.959   85.952   84.550
LGA    R    62_A      R    62_A     0.971     0    0.101   1.139     3.401   88.214   80.260
LGA    E    63_A      E    63_A     0.663     0    0.039   0.472     1.405   90.476   88.466
LGA    V    64_A      V    64_A     0.817     0    0.027   1.331     3.230   90.476   80.884
LGA    I    65_A      I    65_A     1.329     0    0.034   0.196     1.914   81.429   78.214
LGA    L    66_A      L    66_A     1.261     0    0.042   0.877     2.135   81.429   81.607
LGA    K    67_A      K    67_A     0.678     0    0.038   0.758     4.009   90.476   80.688
LGA    N    68_A      N    68_A     0.848     0    0.019   0.101     2.215   90.476   81.726
LGA    L    69_A      L    69_A     1.639     0    0.017   0.676     1.905   75.000   78.274
LGA    L    70_A      L    70_A     1.490     0    0.051   1.255     3.709   81.429   75.595
LGA    T    71_A      T    71_A     0.887     0    0.103   1.152     2.839   83.690   78.163
LGA    N    72_A      N    72_A     1.338     0    0.131   0.154     2.230   75.119   77.202
LGA    L    73_A      L    73_A     1.669     0    0.261   1.320     6.212   75.000   55.595
LGA    S    74_A      S    74_A     1.428     0    0.615   0.556     2.406   72.976   74.365
LGA    Q    75_A      Q    75_A     5.025     0    0.529   1.075    10.713   37.500   20.212
LGA    A    76_A      A    76_A     4.211     0    0.257   0.264     5.226   43.929   40.381

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:       76     304    304  100.00     627    627  100.00                76
SUMMARY(RMSD_GDC):     1.072          1.020                  1.856           90.492   83.337

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)  153   76    4.0     76    1.07    96.053    98.246     6.482

LGA_LOCAL      RMSD:   1.072  Number of atoms:   76  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   1.072  Number of assigned atoms:   76 
Std_ASGN_ATOMS RMSD:   1.072  Standard rmsd on all 76 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =  -0.825424 * X  +  -0.536745 * Y  +  -0.174870 * Z  +   9.414750
  Y_new =   0.513524 * X  +  -0.585281 * Y  +  -0.627486 * Z  +  -6.846476
  Z_new =   0.234452 * X  +  -0.607742 * Y  +   0.758737 * Z  +   3.547504 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ:  2.585057 -0.236655 -0.675346   [DEG:  148.1129  -13.5593  -38.6945 ]
ZXZ: -0.271787  0.709425  2.773409   [DEG:  -15.5723   40.6470  158.9046 ]
 
# END of job
