
#######################################################
#                                                     #
#                        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        1.83     1.83
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    76       1_A - 76_A        1.83     1.83
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    72       1_A - 72_A        0.98     2.04
  LCS_AVERAGE:     90.74

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     72   76   76      5   29   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     K     2_A     K     2_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     I     3_A     I     3_A     72   76   76     41   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     H     4_A     H     4_A     72   76   76     29   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     E     5_A     E     5_A     72   76   76     13   59   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     F     6_A     F     6_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     G     7_A     G     7_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L     8_A     L     8_A     72   76   76     42   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     A     9_A     A     9_A     72   76   76     42   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    10_A     L    10_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     F    11_A     F    11_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     G    12_A     G    12_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    13_A     E    13_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     H    14_A     H    14_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     Y    15_A     Y    15_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     S    16_A     S    16_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     A    17_A     A    17_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    18_A     N    18_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    19_A     Q    19_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     F    20_A     F    20_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     A    21_A     A    21_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    22_A     K    22_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    23_A     I    23_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    24_A     L    24_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    25_A     I    25_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    26_A     N    26_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    27_A     K    27_A     72   76   76     23   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    28_A     D    28_A     72   76   76     13   57   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     G    29_A     G    29_A     72   76   76     40   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     S    30_A     S    30_A     72   76   76     13   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    31_A     N    31_A     72   76   76      7   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    32_A     V    32_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    33_A     D    33_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     R    34_A     R    34_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    35_A     K    35_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     T    36_A     T    36_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    37_A     I    37_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    38_A     Q    38_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    39_A     N    39_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     W    40_A     W    40_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    41_A     I    41_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    42_A     N    42_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     R    43_A     R    43_A     72   76   76      4   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    44_A     D    44_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    45_A     Q    45_A     72   76   76      4   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    46_A     D    46_A     72   76   76      4   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    47_A     L    47_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    48_A     N    48_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     D    49_A     D    49_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     W    50_A     W    50_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    51_A     V    51_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    52_A     I    52_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    53_A     V    53_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    54_A     Q    54_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    55_A     L    55_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    56_A     K    56_A     72   76   76     42   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    57_A     E    57_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    58_A     E    58_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    59_A     L    59_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    60_A     L    60_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    61_A     K    61_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     R    62_A     R    62_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     E    63_A     E    63_A     72   76   76     43   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     V    64_A     V    64_A     72   76   76     17   60   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     I    65_A     I    65_A     72   76   76     19   59   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    66_A     L    66_A     72   76   76     11   45   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     K    67_A     K    67_A     72   76   76     15   51   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    68_A     N    68_A     72   76   76     13   47   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    69_A     L    69_A     72   76   76     11   40   68   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    70_A     L    70_A     72   76   76     11   36   65   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     T    71_A     T    71_A     72   76   76     11   34   62   71   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     N    72_A     N    72_A     72   76   76     11   18   46   70   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     L    73_A     L    73_A     25   76   76     11   19   46   68   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     S    74_A     S    74_A     24   76   76     11   16   40   64   74   74   74   74   74   74   74   76   76   76   76   76   76   76   76   76 
LCS_GDT     Q    75_A     Q    75_A      4   76   76      3    4    4    4    8   13   15   18   26   51   73   76   76   76   76   76   76   76   76   76 
LCS_GDT     A    76_A     A    76_A      4   76   76      3    4    4    7    9   13   17   18   32   51   71   76   76   76   76   76   76   76   76   76 
LCS_AVERAGE  LCS_A:  96.91  (  90.74  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     43     60     68     71     74     74     74     74     74     74     74     76     76     76     76     76     76     76     76     76 
GDT PERCENT_AT  56.58  78.95  89.47  93.42  97.37  97.37  97.37  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
GDT RMS_LOCAL    0.31   0.48   0.72   0.89   1.16   1.16   1.16   1.16   1.16   1.16   1.16   1.83   1.83   1.83   1.83   1.83   1.83   1.83   1.83   1.83
GDT RMS_ALL_AT   2.52   2.52   2.27   2.10   1.94   1.94   1.94   1.94   1.94   1.94   1.94   1.83   1.83   1.83   1.83   1.83   1.83   1.83   1.83   1.83

# Checking swapping
#   possible swapping detected:  E    13_A      E    13_A
#   possible swapping detected:  Y    15_A      Y    15_A
#   possible swapping detected:  D    33_A      D    33_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     1.483     0    0.049   1.086     4.256   77.262   70.595
LGA    K     2_A      K     2_A     0.212     0    0.014   0.260     1.176   95.238   94.762
LGA    I     3_A      I     3_A     1.023     0    0.066   0.103     1.789   83.690   80.417
LGA    H     4_A      H     4_A     1.313     0    0.018   0.179     1.862   81.429   76.286
LGA    E     5_A      E     5_A     1.551     0    0.042   1.150     6.867   79.286   58.148
LGA    F     6_A      F     6_A     0.843     0    0.016   0.030     1.055   88.214   93.117
LGA    G     7_A      G     7_A     1.016     0    0.035   0.035     1.135   83.690   83.690
LGA    L     8_A      L     8_A     1.462     0    0.013   1.216     3.407   79.286   71.250
LGA    A     9_A      A     9_A     1.414     0    0.030   0.032     1.462   81.429   81.429
LGA    L    10_A      L    10_A     1.019     0    0.099   1.243     3.017   83.690   78.810
LGA    F    11_A      F    11_A     0.991     0    0.034   0.090     1.094   85.952   87.186
LGA    G    12_A      G    12_A     1.270     0    0.062   0.062     1.333   81.429   81.429
LGA    E    13_A      E    13_A     1.546     0    0.124   0.728     2.093   75.000   75.820
LGA    H    14_A      H    14_A     1.313     0    0.030   1.057     3.644   83.690   77.190
LGA    Y    15_A      Y    15_A     0.937     0    0.047   0.075     1.660   85.952   82.976
LGA    S    16_A      S    16_A     0.763     0    0.036   0.082     0.801   90.476   92.063
LGA    A    17_A      A    17_A     0.793     0    0.037   0.038     0.915   90.476   90.476
LGA    N    18_A      N    18_A     0.445     0    0.041   0.258     1.464   97.619   92.976
LGA    Q    19_A      Q    19_A     0.427     0    0.044   0.874     2.297  100.000   90.952
LGA    F    20_A      F    20_A     0.361     0    0.018   0.082     1.385  100.000   92.338
LGA    A    21_A      A    21_A     0.090     0    0.022   0.025     0.390  100.000  100.000
LGA    K    22_A      K    22_A     0.478     0    0.055   0.818     2.149  100.000   88.995
LGA    I    23_A      I    23_A     0.410     0    0.083   0.187     0.689  100.000   97.619
LGA    L    24_A      L    24_A     0.431     0    0.037   1.236     2.994  100.000   89.048
LGA    I    25_A      I    25_A     0.684     0    0.088   1.604     4.757   90.476   76.667
LGA    N    26_A      N    26_A     0.378     0    0.028   0.093     0.917   97.619   95.238
LGA    K    27_A      K    27_A     0.364     0    0.070   0.369     1.157   95.238   90.635
LGA    D    28_A      D    28_A     0.789     0    0.044   0.700     2.933   90.476   82.976
LGA    G    29_A      G    29_A     0.358     0    0.059   0.059     0.712   95.238   95.238
LGA    S    30_A      S    30_A     0.979     0    0.031   0.269     1.719   90.476   86.032
LGA    N    31_A      N    31_A     1.140     0    0.034   0.506     3.203   85.952   71.726
LGA    V    32_A      V    32_A     0.476     0    0.015   1.327     2.814   95.238   84.762
LGA    D    33_A      D    33_A     0.631     0    0.020   0.233     1.052   95.238   90.595
LGA    R    34_A      R    34_A     0.577     0    0.012   0.567     2.570   95.238   78.312
LGA    K    35_A      K    35_A     0.546     0    0.045   0.276     1.151   97.619   90.635
LGA    T    36_A      T    36_A     0.402     0    0.017   0.178     0.581  100.000   98.639
LGA    I    37_A      I    37_A     0.387     0    0.017   0.091     0.569  100.000   98.810
LGA    Q    38_A      Q    38_A     0.425     0    0.027   1.275     5.018   95.238   73.175
LGA    N    39_A      N    39_A     0.620     0    0.025   1.423     4.423   92.857   74.940
LGA    W    40_A      W    40_A     0.711     0    0.029   0.044     0.742   90.476   90.476
LGA    I    41_A      I    41_A     0.812     0    0.008   0.206     1.276   90.476   89.345
LGA    N    42_A      N    42_A     1.248     0    0.013   0.143     1.628   81.548   80.417
LGA    R    43_A      R    43_A     1.525     0    0.119   1.233     5.471   81.548   63.420
LGA    D    44_A      D    44_A     0.597     0    0.046   0.158     0.963   90.476   95.238
LGA    Q    45_A      Q    45_A     1.071     0    0.026   0.978     3.936   88.214   72.169
LGA    D    46_A      D    46_A     0.928     0    0.031   0.139     1.389   88.214   84.821
LGA    L    47_A      L    47_A     0.480     0    0.014   1.249     3.017   92.857   83.393
LGA    N    48_A      N    48_A     0.578     0    0.044   1.047     2.926   92.857   81.131
LGA    D    49_A      D    49_A     0.789     0    0.020   0.516     1.379   90.476   90.536
LGA    W    50_A      W    50_A     1.031     0    0.052   0.949     6.816   88.214   56.361
LGA    V    51_A      V    51_A     0.465     0    0.026   1.334     2.715   92.857   84.762
LGA    I    52_A      I    52_A     0.575     0    0.030   0.140     0.769   90.476   91.667
LGA    V    53_A      V    53_A     0.799     0    0.018   1.239     3.084   90.476   82.177
LGA    Q    54_A      Q    54_A     0.770     0    0.017   0.177     0.893   90.476   90.476
LGA    L    55_A      L    55_A     0.794     0    0.005   1.222     2.561   85.952   80.833
LGA    K    56_A      K    56_A     1.301     0    0.021   0.928     4.202   81.429   72.275
LGA    E    57_A      E    57_A     1.104     0    0.047   0.605     3.693   85.952   75.450
LGA    E    58_A      E    58_A     0.601     0    0.018   0.681     2.392   90.476   79.947
LGA    L    59_A      L    59_A     1.240     0    0.032   1.246     4.059   83.690   75.952
LGA    L    60_A      L    60_A     1.352     0    0.012   1.255     3.497   81.429   76.429
LGA    K    61_A      K    61_A     0.957     0    0.034   0.520     2.016   88.214   83.651
LGA    R    62_A      R    62_A     1.060     0    0.036   1.141     3.668   81.429   76.450
LGA    E    63_A      E    63_A     1.211     0    0.010   0.281     1.479   83.690   83.439
LGA    V    64_A      V    64_A     0.961     0    0.025   1.339     3.412   90.476   80.884
LGA    I    65_A      I    65_A     0.591     0    0.006   0.148     0.955   90.476   90.476
LGA    L    66_A      L    66_A     1.208     0    0.034   0.649     3.518   83.690   74.583
LGA    K    67_A      K    67_A     0.807     0    0.043   0.753     3.088   88.214   87.143
LGA    N    68_A      N    68_A     0.960     0    0.023   0.936     4.368   85.952   72.321
LGA    L    69_A      L    69_A     1.320     0    0.032   0.664     2.413   77.143   73.036
LGA    L    70_A      L    70_A     1.703     0    0.058   1.258     3.358   72.976   69.048
LGA    T    71_A      T    71_A     1.958     0    0.115   1.178     3.288   68.810   64.014
LGA    N    72_A      N    72_A     2.933     0    0.151   0.222     4.000   50.357   54.702
LGA    L    73_A      L    73_A     3.303     0    0.290   1.323     5.732   44.167   41.071
LGA    S    74_A      S    74_A     3.772     0    0.615   0.747     5.246   37.738   45.476
LGA    Q    75_A      Q    75_A     9.303     0    0.527   1.110    13.655    3.571    1.587
LGA    A    76_A      A    76_A     9.978     0    0.274   0.282    10.989    1.071    0.857

# 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):     1.833          1.798                  2.239           84.701   79.105

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)  153   76    4.0     74    1.16    92.434    96.122     5.893

LGA_LOCAL      RMSD:   1.156  Number of atoms:   74  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   1.936  Number of assigned atoms:   76 
Std_ASGN_ATOMS RMSD:   1.833  Standard rmsd on all 76 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =   0.004704 * X  +  -0.995715 * Y  +   0.092352 * Z  +   2.858005
  Y_new =  -0.095185 * X  +   0.091488 * Y  +   0.991247 * Z  +  -5.869331
  Z_new =  -0.995448 * X  +  -0.013453 * Y  +  -0.094347 * Z  +  10.534044 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ: -1.521419  1.475350 -2.999955   [DEG:  -87.1709   84.5313 -171.8848 ]
ZXZ:  3.048693  1.665284 -1.584310   [DEG:  174.6772   95.4137  -90.7743 ]
 
# END of job
