
#######################################################
#                                                     #
#                        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   96 (  769),  selected   87 , name one
# Molecule2: number of CA atoms   87 (  706),  selected   87 , 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:    78      15_A - 92_A        4.53    14.01
  LCS_AVERAGE:     82.64

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    75      15_A - 89_A        1.89    14.42
  LCS_AVERAGE:     76.85

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    73      15_A - 87_A        0.73    14.52
  LCS_AVERAGE:     72.85

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:   87
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     K    15_A     K    15_A     73   75   78     16   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    16_A     L    16_A     73   75   78     16   41   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    17_A     I    17_A     73   75   78     35   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    18_A     I    18_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     K    19_A     K    19_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     A    20_A     A    20_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     Q    21_A     Q    21_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    22_A     L    22_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     G    23_A     G    23_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     E    24_A     E    24_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     D    25_A     D    25_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    26_A     I    26_A     73   75   78     45   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     R    27_A     R    27_A     73   75   78     23   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     R    28_A     R    28_A     73   75   78     38   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    29_A     I    29_A     73   75   78     16   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     P    30_A     P    30_A     73   75   78     38   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    31_A     I    31_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     H    32_A     H    32_A     73   75   78     48   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     N    33_A     N    33_A     73   75   78     42   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     E    34_A     E    34_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     D    35_A     D    35_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    36_A     I    36_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     T    37_A     T    37_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     Y    38_A     Y    38_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     D    39_A     D    39_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     E    40_A     E    40_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    41_A     L    41_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     V    42_A     V    42_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    43_A     L    43_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     M    44_A     M    44_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     M    45_A     M    45_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     Q    46_A     Q    46_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     R    47_A     R    47_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     V    48_A     V    48_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     F    49_A     F    49_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     R    50_A     R    50_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     G    51_A     G    51_A     73   75   78     27   65   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     K    52_A     K    52_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    53_A     L    53_A     73   75   78      8   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    54_A     L    54_A     73   75   78      8   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     S    55_A     S    55_A     73   75   78     45   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     N    56_A     N    56_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     D    57_A     D    57_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     E    58_A     E    58_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     V    59_A     V    59_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     T    60_A     T    60_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    61_A     I    61_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     K    62_A     K    62_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     Y    63_A     Y    63_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     K    64_A     K    64_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     A    65_A     A    65_A     73   75   78     45   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     E    66_A     E    66_A     73   75   78      6   66   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     R    67_A     R    67_A     73   75   78      4   63   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     G    68_A     G    68_A     73   75   78     36   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     D    69_A     D    69_A     73   75   78     43   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    70_A     L    70_A     73   75   78     48   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    71_A     I    71_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     T    72_A     T    72_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    73_A     I    73_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     F    74_A     F    74_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     D    75_A     D    75_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     S    76_A     S    76_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     S    77_A     S    77_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     D    78_A     D    78_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    79_A     L    79_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     S    80_A     S    80_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     F    81_A     F    81_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     A    82_A     A    82_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    83_A     I    83_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     Q    84_A     Q    84_A     73   75   78     49   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     C    85_A     C    85_A     73   75   78     44   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     S    86_A     S    86_A     73   75   78     44   68   72   72   72   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     R    87_A     R    87_A     73   75   78      4    9   18   30   64   73   73   73   73   73   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     I    88_A     I    88_A     14   75   78      7   12   13   14   14   19   27   35   48   65   74   74   74   74   74   74   74   75   75   76 
LCS_GDT     L    89_A     L    89_A     14   75   78      8   12   13   14   14   15   16   16   16   17   18   20   27   35   47   58   73   75   75   76 
LCS_GDT     K    90_A     K    90_A     14   16   78      8   12   13   14   14   15   16   16   16   17   18   20   27   35   39   46   58   68   75   76 
LCS_GDT     L    91_A     L    91_A     14   16   78      8   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   25   28   28   33 
LCS_GDT     T    92_A     T    92_A     14   16   78      8   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   25   28   28   31 
LCS_GDT     L    93_A     L    93_A     14   16   19      7   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   25   28   28   31 
LCS_GDT     F    94_A     F    94_A     14   16   19      8   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   25   28   28   31 
LCS_GDT     V    95_A     V    95_A     14   16   19      8   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   24   25   26   31 
LCS_GDT     N    96_A     N    96_A     14   16   19      8   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   24   25   26   31 
LCS_GDT     G    97_A     G    97_A     14   16   19      8   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   24   25   26   31 
LCS_GDT     Q    98_A     Q    98_A     14   16   19      4   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   25   28   28   31 
LCS_GDT     P    99_A     P    99_A     14   16   19      5   12   13   14   14   15   16   16   16   17   18   20   20   22   23   24   25   28   28   31 
LCS_GDT     R   100_A     R   100_A     14   16   19      3    7   13   14   14   15   16   16   16   17   18   20   20   22   23   24   25   28   28   31 
LCS_GDT     P   101_A     P   101_A      3   16   19      2    3    6    9   12   15   16   16   16   17   18   20   20   22   23   24   24   28   28   31 
LCS_AVERAGE  LCS_A:  77.45  (  72.85   76.85   82.64 )

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     49     68     72     72     72     73     73     73     73     73     74     74     74     74     74     74     74     75     75     76 
GDT PERCENT_AT  56.32  78.16  82.76  82.76  82.76  83.91  83.91  83.91  83.91  83.91  85.06  85.06  85.06  85.06  85.06  85.06  85.06  86.21  86.21  87.36
GDT RMS_LOCAL    0.28   0.46   0.54   0.54   0.54   0.73   0.73   0.73   0.73   0.73   1.20   1.20   1.20   1.20   1.20   1.20   1.20   1.89   1.89   2.52
GDT RMS_ALL_AT  14.53  14.54  14.52  14.52  14.52  14.52  14.52  14.52  14.52  14.52  14.49  14.49  14.49  14.49  14.49  14.49  14.49  14.42  14.42  14.33

# Checking swapping
#   possible swapping detected:  E    34_A      E    34_A
#   possible swapping detected:  D    35_A      D    35_A
#   possible swapping detected:  Y    38_A      Y    38_A
#   possible swapping detected:  E    40_A      E    40_A
#   possible swapping detected:  E    58_A      E    58_A
#   possible swapping detected:  F    74_A      F    74_A
#   possible swapping detected:  F    81_A      F    81_A
#   possible swapping detected:  F    94_A      F    94_A

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    K    15_A      K    15_A     1.007     0    0.498   1.350     7.764   79.881   54.762
LGA    L    16_A      L    16_A     1.196     0    0.030   0.086     1.387   85.952   83.690
LGA    I    17_A      I    17_A     0.695     0    0.016   0.694     3.320   92.857   84.405
LGA    I    18_A      I    18_A     0.221     0    0.017   0.097     0.598   97.619   98.810
LGA    K    19_A      K    19_A     0.291     0    0.032   0.610     1.803  100.000   92.804
LGA    A    20_A      A    20_A     0.223     0    0.022   0.025     0.462  100.000  100.000
LGA    Q    21_A      Q    21_A     0.125     0    0.022   0.164     0.614  100.000   98.942
LGA    L    22_A      L    22_A     0.453     0    0.034   0.066     1.045  100.000   94.107
LGA    G    23_A      G    23_A     0.410     0    0.041   0.041     0.410  100.000  100.000
LGA    E    24_A      E    24_A     0.375     0    0.024   0.520     1.750  100.000   89.841
LGA    D    25_A      D    25_A     0.466     0    0.032   0.894     3.736  100.000   79.286
LGA    I    26_A      I    26_A     0.708     0    0.069   0.137     1.373   88.214   89.345
LGA    R    27_A      R    27_A     0.955     0    0.056   1.102     4.174   92.857   83.377
LGA    R    28_A      R    28_A     0.857     0    0.032   0.995     3.536   85.952   80.433
LGA    I    29_A      I    29_A     0.998     0    0.023   0.420     1.326   90.476   85.952
LGA    P    30_A      P    30_A     0.721     0    0.042   0.076     1.102   90.476   87.891
LGA    I    31_A      I    31_A     0.341     0    0.034   0.533     1.040  100.000   94.167
LGA    H    32_A      H    32_A     0.619     0    0.183   1.155     2.685   88.214   81.905
LGA    N    33_A      N    33_A     0.644     0    0.022   0.822     2.821   95.238   83.393
LGA    E    34_A      E    34_A     0.271     0    0.060   0.755     3.116  100.000   91.323
LGA    D    35_A      D    35_A     0.465     0    0.054   0.961     3.687   97.619   79.881
LGA    I    36_A      I    36_A     0.112     0    0.037   0.052     0.622  100.000   98.810
LGA    T    37_A      T    37_A     0.074     0    0.032   0.130     0.422  100.000  100.000
LGA    Y    38_A      Y    38_A     0.106     0    0.019   0.081     0.322  100.000  100.000
LGA    D    39_A      D    39_A     0.094     0    0.037   0.325     1.264  100.000   96.488
LGA    E    40_A      E    40_A     0.095     0    0.029   0.275     0.869  100.000   98.942
LGA    L    41_A      L    41_A     0.069     0    0.021   0.056     0.232  100.000  100.000
LGA    V    42_A      V    42_A     0.145     0    0.025   0.057     0.274  100.000  100.000
LGA    L    43_A      L    43_A     0.188     0    0.036   1.381     3.096  100.000   85.000
LGA    M    44_A      M    44_A     0.105     0    0.069   0.312     1.601  100.000   96.607
LGA    M    45_A      M    45_A     0.084     0    0.056   0.156     0.349  100.000  100.000
LGA    Q    46_A      Q    46_A     0.229     0    0.024   0.224     0.707  100.000   98.942
LGA    R    47_A      R    47_A     0.219     0    0.058   1.281     5.037  100.000   81.169
LGA    V    48_A      V    48_A     0.408     0    0.095   1.275     2.698  100.000   87.483
LGA    F    49_A      F    49_A     0.224     0    0.012   0.090     0.593  100.000   98.268
LGA    R    50_A      R    50_A     0.121     0    0.532   1.341     6.004   85.119   70.693
LGA    G    51_A      G    51_A     1.177     0    0.097   0.097     1.459   85.952   85.952
LGA    K    52_A      K    52_A     0.539     0    0.118   0.784     2.269   95.238   88.730
LGA    L    53_A      L    53_A     1.053     0    0.069   0.080     1.574   81.548   82.619
LGA    L    54_A      L    54_A     0.886     0    0.058   0.091     1.177   90.476   89.345
LGA    S    55_A      S    55_A     0.634     0    0.063   0.621     2.388   90.476   86.190
LGA    N    56_A      N    56_A     0.286     0    0.038   1.223     4.494  100.000   83.333
LGA    D    57_A      D    57_A     0.198     0    0.093   0.197     0.612   97.619   97.619
LGA    E    58_A      E    58_A     0.478     0    0.031   0.275     1.286  100.000   93.704
LGA    V    59_A      V    59_A     0.277     0    0.070   0.119     0.425  100.000  100.000
LGA    T    60_A      T    60_A     0.243     0    0.030   0.208     1.121  100.000   95.986
LGA    I    61_A      I    61_A     0.200     0    0.020   0.070     0.540  100.000   98.810
LGA    K    62_A      K    62_A     0.156     0    0.047   0.198     0.995  100.000   98.942
LGA    Y    63_A      Y    63_A     0.253     0    0.029   0.134     0.574  100.000   99.206
LGA    K    64_A      K    64_A     0.467     0    0.030   0.820     4.961   95.238   75.291
LGA    A    65_A      A    65_A     0.803     0    0.028   0.029     0.849   90.476   90.476
LGA    E    66_A      E    66_A     1.188     0    0.636   0.631     3.286   73.571   73.545
LGA    R    67_A      R    67_A     1.550     0    0.345   1.275    11.841   83.810   42.511
LGA    G    68_A      G    68_A     0.831     0    0.073   0.073     1.134   90.595   90.595
LGA    D    69_A      D    69_A     0.619     0    0.038   1.098     3.757   92.857   80.357
LGA    L    70_A      L    70_A     0.525     0    0.183   0.262     1.294   90.595   90.536
LGA    I    71_A      I    71_A     0.154     0    0.029   0.634     2.102  100.000   94.405
LGA    T    72_A      T    72_A     0.068     0    0.032   0.086     0.395  100.000  100.000
LGA    I    73_A      I    73_A     0.180     0    0.022   0.101     0.512  100.000   97.619
LGA    F    74_A      F    74_A     0.285     0    0.053   1.271     5.884  100.000   70.476
LGA    D    75_A      D    75_A     0.424     0    0.059   0.205     0.954  100.000   98.810
LGA    S    76_A      S    76_A     0.249     0    0.041   0.053     0.279  100.000  100.000
LGA    S    77_A      S    77_A     0.395     0    0.038   0.527     1.229  100.000   95.317
LGA    D    78_A      D    78_A     0.258     0    0.027   0.049     0.536  100.000   98.810
LGA    L    79_A      L    79_A     0.131     0    0.013   0.038     0.235  100.000  100.000
LGA    S    80_A      S    80_A     0.307     0    0.021   0.652     2.173  100.000   94.127
LGA    F    81_A      F    81_A     0.252     0    0.030   0.060     0.629  100.000   97.403
LGA    A    82_A      A    82_A     0.337     0    0.037   0.034     0.534   97.619   98.095
LGA    I    83_A      I    83_A     0.471     0    0.028   0.135     0.811   95.238   94.048
LGA    Q    84_A      Q    84_A     0.492     0    0.021   0.941     4.882   95.238   75.608
LGA    C    85_A      C    85_A     0.575     0    0.191   0.205     1.686   88.452   90.714
LGA    S    86_A      S    86_A     0.575     0    0.601   0.729     4.085   73.095   66.746
LGA    R    87_A      R    87_A     4.187     0    0.465   1.210     8.757   29.524   38.528
LGA    I    88_A      I    88_A     8.309     0    0.110   0.590    10.664    7.976    4.940
LGA    L    89_A      L    89_A    12.904     0    0.046   1.368    16.983    0.000    0.000
LGA    K    90_A      K    90_A    15.075     0    0.032   0.617    17.416    0.000    2.540
LGA    L    91_A      L    91_A    22.254     0    0.039   0.061    25.422    0.000    0.000
LGA    T    92_A      T    92_A    26.577     0    0.045   1.079    30.003    0.000    0.000
LGA    L    93_A      L    93_A    34.052     0    0.083   1.012    35.682    0.000    0.000
LGA    F    94_A      F    94_A    39.280     0    0.047   0.148    42.693    0.000    0.000
LGA    V    95_A      V    95_A    46.510     0    0.013   0.069    50.183    0.000    0.000
LGA    N    96_A      N    96_A    51.996     0    0.045   0.072    56.275    0.000    0.000
LGA    G    97_A      G    97_A    47.001     0    0.016   0.016    48.453    0.000    0.000
LGA    Q    98_A      Q    98_A    43.717     0    0.054   1.064    47.906    0.000    0.000
LGA    P    99_A      P    99_A    37.022     0    0.613   0.585    39.020    0.000    0.000
LGA    R   100_A      R   100_A    40.190     0    0.378   1.426    43.260    0.000    0.000
LGA    P   101_A      P   101_A    44.202     0    0.718   0.622    47.910    0.000    0.000

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:       87     348    348  100.00     706    706  100.00                87
SUMMARY(RMSD_GDC):    12.503         12.526                 12.485           79.495   74.812

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)   96   87    4.0     73    0.73    82.471    81.691     8.752

LGA_LOCAL      RMSD:   0.734  Number of atoms:   73  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:  14.516  Number of assigned atoms:   87 
Std_ASGN_ATOMS RMSD:  12.503  Standard rmsd on all 87 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =   0.640739 * X  +  -0.594659 * Y  +  -0.485628 * Z  + -13.178603
  Y_new =   0.047470 * X  +   0.662001 * Y  +  -0.747998 * Z  +  12.080131
  Z_new =   0.766290 * X  +   0.456219 * Y  +   0.452398 * Z  +   5.230765 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ:  0.073951 -0.873047  0.789603   [DEG:    4.2371  -50.0219   45.2409 ]
ZXZ: -0.575839  1.101344  1.033795   [DEG:  -32.9931   63.1024   59.2321 ]
 
# END of job
