
#######################################################
#                                                     #
#                        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        1.09     1.09
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    76       1_A - 76_A        1.09     1.09
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    75       1_A - 75_A        0.97     1.10
  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   58   73   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     41   64   73   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     27   64   73   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     31   64   73   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     23   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     32   64   73   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     32   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     14   58   73   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   51   73   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     35   61   73   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     25   64   73   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     31   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     22   64   73   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     32   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     41   64   73   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     23   62   73   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     12   64   73   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     23   64   73   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     27   64   73   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     11   50   73   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     11   45   73   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     24   64   73   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     35   64   73   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     11   45   73   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     18   49   73   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     16   64   73   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     16   64   73   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     17   64   73   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     22   64   73   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   72   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    7   67   74   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     41     64     73     74     74     74     76     76     76     76     76     76     76     76     76     76     76     76     76     76 
GDT PERCENT_AT  53.95  84.21  96.05  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    0.31   0.58   0.71   0.74   0.74   0.74   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09
GDT RMS_ALL_AT   1.24   1.14   1.16   1.15   1.15   1.15   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09

# 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
#   possible swapping detected:  E    63_A      E    63_A

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    M     1_A      M     1_A     1.401     0    0.039   1.095     3.893   81.429   74.524
LGA    K     2_A      K     2_A     0.605     0    0.035   0.197     1.084   90.476   88.466
LGA    I     3_A      I     3_A     0.800     0    0.057   0.132     1.220   88.214   85.952
LGA    H     4_A      H     4_A     0.888     0    0.030   1.170     6.592   88.214   58.857
LGA    E     5_A      E     5_A     0.871     0    0.067   1.224     6.098   90.476   65.397
LGA    F     6_A      F     6_A     0.373     0    0.016   0.086     0.574   97.619   96.537
LGA    G     7_A      G     7_A     0.410     0    0.068   0.068     0.447  100.000  100.000
LGA    L     8_A      L     8_A     0.561     0    0.021   0.263     1.444   95.238   91.726
LGA    A     9_A      A     9_A     0.404     0    0.036   0.058     0.583  100.000   98.095
LGA    L    10_A      L    10_A     0.213     0    0.073   0.162     0.746   97.619   98.810
LGA    F    11_A      F    11_A     0.301     0    0.035   0.128     0.589  100.000   99.134
LGA    G    12_A      G    12_A     0.339     0    0.040   0.040     0.946   95.238   95.238
LGA    E    13_A      E    13_A     0.620     0    0.076   0.634     2.260   92.857   85.714
LGA    H    14_A      H    14_A     0.784     0    0.041   1.066     2.620   90.476   81.905
LGA    Y    15_A      Y    15_A     0.508     0    0.051   0.216     1.466   90.476   92.103
LGA    S    16_A      S    16_A     0.615     0    0.078   0.127     0.909   90.476   90.476
LGA    A    17_A      A    17_A     0.747     0    0.012   0.025     0.828   90.476   90.476
LGA    N    18_A      N    18_A     0.656     0    0.011   0.705     2.423   90.476   85.000
LGA    Q    19_A      Q    19_A     0.517     0    0.099   1.001     2.565   92.857   84.868
LGA    F    20_A      F    20_A     0.364     0    0.029   0.155     0.869  100.000   96.537
LGA    A    21_A      A    21_A     0.335     0    0.031   0.029     0.440  100.000  100.000
LGA    K    22_A      K    22_A     0.352     0    0.057   0.817     2.460   95.238   87.937
LGA    I    23_A      I    23_A     0.425     0    0.087   0.202     0.563   97.619   97.619
LGA    L    24_A      L    24_A     0.372     0    0.048   0.198     0.603   97.619   97.619
LGA    I    25_A      I    25_A     0.417     0    0.114   1.631     4.546   97.619   81.488
LGA    N    26_A      N    26_A     0.453     0    0.032   0.111     0.661   95.238   96.429
LGA    K    27_A      K    27_A     1.071     0    0.099   0.382     1.863   81.548   78.624
LGA    D    28_A      D    28_A     1.474     0    0.051   0.655     2.398   79.286   75.060
LGA    G    29_A      G    29_A     0.947     0    0.039   0.039     0.995   90.476   90.476
LGA    S    30_A      S    30_A     0.671     0    0.064   0.295     1.785   92.857   89.127
LGA    N    31_A      N    31_A     0.530     0    0.025   0.994     3.231   95.238   83.393
LGA    V    32_A      V    32_A     0.523     0    0.057   0.060     0.773   90.476   90.476
LGA    D    33_A      D    33_A     0.672     0    0.039   0.200     0.800   92.857   92.857
LGA    R    34_A      R    34_A     0.400     0    0.010   1.122     5.400   97.619   78.312
LGA    K    35_A      K    35_A     0.414     0    0.049   0.243     1.098  100.000   92.698
LGA    T    36_A      T    36_A     0.324     0    0.037   0.150     0.656  100.000   98.639
LGA    I    37_A      I    37_A     0.145     0    0.041   0.132     0.563  100.000   98.810
LGA    Q    38_A      Q    38_A     0.289     0    0.031   1.267     5.525  100.000   74.074
LGA    N    39_A      N    39_A     0.249     0    0.020   0.874     3.075  100.000   83.095
LGA    W    40_A      W    40_A     0.308     0    0.019   0.086     0.725  100.000   97.279
LGA    I    41_A      I    41_A     0.149     0    0.015   0.231     0.700  100.000   98.810
LGA    N    42_A      N    42_A     0.584     0    0.089   0.273     0.898   92.857   91.667
LGA    R    43_A      R    43_A     0.862     0    0.010   1.102     2.337   90.476   81.818
LGA    D    44_A      D    44_A     0.652     0    0.017   0.182     1.063   90.476   89.345
LGA    Q    45_A      Q    45_A     0.594     0    0.042   1.164     3.416   90.476   86.085
LGA    D    46_A      D    46_A     0.779     0    0.030   0.271     1.858   90.476   84.881
LGA    L    47_A      L    47_A     0.678     0    0.029   0.127     0.852   90.476   90.476
LGA    N    48_A      N    48_A     0.503     0    0.023   1.040     3.226   95.238   81.429
LGA    D    49_A      D    49_A     0.495     0    0.017   0.636     2.031   95.238   89.643
LGA    W    50_A      W    50_A     0.710     0    0.038   0.954     6.659   90.476   58.265
LGA    V    51_A      V    51_A     0.366     0    0.016   0.069     0.484  100.000  100.000
LGA    I    52_A      I    52_A     0.322     0    0.028   0.144     0.568  100.000   97.619
LGA    V    53_A      V    53_A     0.302     0    0.055   0.336     0.976  100.000   97.279
LGA    Q    54_A      Q    54_A     0.408     0    0.031   0.355     1.264  100.000   96.878
LGA    L    55_A      L    55_A     0.259     0    0.024   0.155     0.520  100.000   98.810
LGA    K    56_A      K    56_A     0.481     0    0.014   0.670     2.272   95.238   84.921
LGA    E    57_A      E    57_A     0.594     0    0.017   0.774     2.800   90.476   83.810
LGA    E    58_A      E    58_A     0.499     0    0.024   0.183     0.825   95.238   93.651
LGA    L    59_A      L    59_A     0.565     0    0.029   0.181     0.752   90.476   90.476
LGA    L    60_A      L    60_A     0.828     0    0.027   0.132     1.230   85.952   87.083
LGA    K    61_A      K    61_A     1.313     0    0.039   0.532     2.288   81.429   80.688
LGA    R    62_A      R    62_A     1.273     0    0.009   1.292     7.095   81.429   56.104
LGA    E    63_A      E    63_A     0.931     0    0.026   0.389     1.342   85.952   88.519
LGA    V    64_A      V    64_A     1.126     0    0.020   0.041     1.482   83.690   84.014
LGA    I    65_A      I    65_A     1.690     0    0.017   0.108     2.133   75.000   72.917
LGA    L    66_A      L    66_A     1.647     0    0.042   1.200     2.705   77.143   74.107
LGA    K    67_A      K    67_A     0.727     0    0.093   0.808     3.744   88.214   85.344
LGA    N    68_A      N    68_A     0.994     0    0.016   0.940     2.728   85.952   77.500
LGA    L    69_A      L    69_A     1.915     0    0.041   0.061     2.715   70.833   65.893
LGA    L    70_A      L    70_A     1.723     0    0.085   0.183     2.020   75.000   73.988
LGA    T    71_A      T    71_A     1.220     0    0.156   1.164     3.316   79.286   74.626
LGA    N    72_A      N    72_A     1.417     0    0.158   0.208     2.094   75.119   77.202
LGA    L    73_A      L    73_A     1.477     0    0.287   0.390     3.060   79.286   69.226
LGA    S    74_A      S    74_A     1.099     0    0.584   0.781     1.923   79.286   78.571
LGA    Q    75_A      Q    75_A     4.827     0    0.558   1.022    10.671   42.143   22.593
LGA    A    76_A      A    76_A     4.340     0    0.225   0.236     5.745   45.714   40.857

# 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):     1.091          1.032                  1.738           90.202   84.854

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)  153   76    4.0     76    1.09    95.395    97.940     6.382

LGA_LOCAL      RMSD:   1.091  Number of atoms:   76  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   1.091  Number of assigned atoms:   76 
Std_ASGN_ATOMS RMSD:   1.091  Standard rmsd on all 76 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =  -0.377066 * X  +  -0.910252 * Y  +  -0.171065 * Z  +   1.904449
  Y_new =   0.214547 * X  +  -0.265517 * Y  +   0.939931 * Z  +  -0.121614
  Z_new =  -0.900994 * X  +   0.317715 * Y  +   0.295409 * Z  +  11.306187 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ:  2.624287  1.122056  0.821763   [DEG:  150.3605   64.2891   47.0835 ]
ZXZ: -2.961566  1.270913 -1.231784   [DEG: -169.6852   72.8179  -70.5760 ]
 
# END of job
