
#######################################################
#                                                     #
#                        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  126 (  991),  selected  124 , name one
# Molecule2: number of CA atoms  124 (  971),  selected  124 , name two
# PARAMETERS: input.pdb  -ie  -3  -d:4  -sda  -swap  -ch1:F  -ch2:A  
# FIXED Atom-Atom correspondence
# GDT and LCS analysis 

LCS - RMSD CUTOFF   5.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    31      31_A - 61_A        4.99    17.88
  LCS_AVERAGE:     17.36

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    12      96_A - 107_A       1.87    24.09
  LONGEST_CONTINUOUS_SEGMENT:    12      97_A - 108_A       1.99    23.19
  LONGEST_CONTINUOUS_SEGMENT:    12      98_A - 109_A       1.47    22.01
  LCS_AVERAGE:      6.16

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    10      98_A - 107_A       0.54    23.79
  LCS_AVERAGE:      4.16

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:  124
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_F     M     1_A      4    6   12      3    4    5    5    6    6    6    8    8    9   10   10   12   14   18   24   24   28   31   31 
LCS_GDT     F     2_F     F     2_A      4    6   14      3    4    5    5    6    6    7    8    8    9   10   11   13   19   21   24   25   28   31   31 
LCS_GDT     T     3_F     T     3_A      4    6   15      3    4    5    5    6    6    7    8    9   12   15   18   19   19   21   23   25   28   31   31 
LCS_GDT     G     4_F     G     4_A      4    6   15      3    4    5    5    6    6    8    9   12   13   16   18   19   22   22   23   25   31   32   37 
LCS_GDT     W     5_F     W     5_A      4    6   15      3    4    4    5    6    6    8    8   12   13   15   18   19   22   22   23   25   31   35   38 
LCS_GDT     S     6_F     S     6_A      4    6   15      3    4    5    5    6    6    8    9   12   13   15   18   19   19   21   26   28   33   36   38 
LCS_GDT     P     7_F     P     7_A      4    5   15      3    4    4    5    5    6    8    9   12   13   15   18   19   20   21   24   25   32   36   38 
LCS_GDT     F     8_F     F     8_A      4    6   15      3    4    4    5    6    7    8   10   13   15   16   18   19   20   21   24   28   33   36   38 
LCS_GDT     K     9_F     K     9_A      5    6   16      3    4    5    5    7    8    8   10   13   15   16   18   19   20   21   25   29   34   36   40 
LCS_GDT     Y    10_F     Y    10_A      5    6   17      3    4    5    5    5    6    8   10   13   15   16   18   19   25   28   32   35   40   47   53 
LCS_GDT     S    11_F     S    11_A      5    7   17      3    4    5    5    5    7    9   10   13   16   22   25   29   37   39   41   43   47   51   54 
LCS_GDT     K    12_F     K    12_A      6    9   17      3    4    7    8    9   11   11   13   16   17   22   25   29   34   39   40   43   46   49   52 
LCS_GDT     G    13_F     G    13_A      6    9   17      3    6    7    8   10   11   11   13   17   21   23   27   31   37   39   41   43   46   50   54 
LCS_GDT     N    14_F     N    14_A      6    9   20      3    6    7    8   10   11   11   15   18   21   23   29   34   37   39   42   45   48   51   54 
LCS_GDT     T    15_F     T    15_A      6    9   20      5    6    7    8   10   11   11   13   16   18   22   27   32   37   39   41   45   48   51   54 
LCS_GDT     V    16_F     V    16_A      6    9   20      5    6    7    8   10   11   11   13   16   19   23   29   34   37   39   42   45   48   51   54 
LCS_GDT     T    17_F     T    17_A      6    9   20      5    6    7    8   10   11   11   13   16   17   19   23   28   33   37   41   45   48   51   54 
LCS_GDT     F    18_F     F    18_A      6   10   20      5    5    7    8   10   11   12   15   16   19   21   24   25   32   35   40   43   48   51   54 
LCS_GDT     K    19_F     K    19_A      6   10   20      5    5    7    8   10   11   12   15   16   19   21   24   27   32   34   37   41   43   45   49 
LCS_GDT     T    20_F     T    20_A      7   10   20      4    6    7    8   10   11   13   15   18   19   21   24   27   32   34   37   41   43   45   47 
LCS_GDT     P    21_F     P    21_A      7   10   20      3    6    7    8    9   10   12   15   18   19   21   22   22   27   34   37   41   43   45   47 
LCS_GDT     D    22_F     D    22_A      7   10   20      4    6    7    8    9   10   12   15   18   19   21   22   22   23   32   37   41   43   45   47 
LCS_GDT     E    23_F     E    23_A      7   10   20      4    6    7    8   10   10   13   15   18   19   21   24   27   32   34   37   41   43   45   47 
LCS_GDT     S    24_F     S    24_A      7   10   20      4    6    7    8    9   10   13   15   18   19   21   22   22   27   29   33   36   39   43   47 
LCS_GDT     S    25_F     S    25_A      7   10   20      3    6    7    8    9   10   13   15   18   19   21   22   22   27   29   33   36   39   43   45 
LCS_GDT     I    26_F     I    26_A      7   10   20      3    5    7    8    9   10   13   15   18   19   21   22   22   27   29   33   36   39   43   45 
LCS_GDT     A    27_F     A    27_A      3   10   20      1    5    7    8    9   10   13   15   18   19   21   22   22   23   24   28   29   30   31   45 
LCS_GDT     Y    28_F     Y    28_A      5   10   20      3    5    5    6    6    9   13   15   18   19   21   22   22   24   28   33   36   39   45   47 
LCS_GDT     M    29_F     M    29_A      5    7   20      3    5    5    6    6    8   11   15   18   19   21   22   22   25   29   33   41   43   45   47 
LCS_GDT     R    30_F     R    30_A      5    7   20      3    5    5    6    7   10   13   15   18   19   21   22   27   32   34   40   44   48   51   53 
LCS_GDT     F    31_F     F    31_A      5    7   31      3    5    5    6    6    8   11   15   18   19   23   29   34   37   39   42   45   48   51   54 
LCS_GDT     R    32_F     R    32_A      5    7   31      3    5    5    6    6    9   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     N    33_F     N    33_A      4   10   31      3    4    6    7    9   11   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     C    34_F     C    34_A      8   10   31      4    6    7    8    9   11   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     V    35_F     V    35_A      8   10   31      4    6    7    8    9   11   14   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     F    36_F     F    36_A      8   10   31      4    6    7    9   13   13   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     T    37_F     T    37_A      8   10   31      5    8   12   12   13   14   14   16   19   25   27   30   33   37   39   42   45   48   51   54 
LCS_GDT     F    38_F     F    38_A      8   10   31      5    6    7    8    9   12   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     T    39_F     T    39_A      8   10   31      5    6    7    8    9   10   13   19   23   25   27   30   34   37   39   42   45   47   51   54 
LCS_GDT     D    40_F     D    40_A      8   10   31      5    6    7    8   10   12   14   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     P    41_F     P    41_A      8   10   31      5    6    7    8    9   12   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     K    42_F     K    42_A      3   10   31      3    3    5    8   10   12   13   21   23   25   27   29   33   37   39   42   45   48   51   54 
LCS_GDT     G    43_F     G    43_A      4    9   31      3    4    6    8   10   12   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     S    44_F     S    44_A      4    9   31      3    4    6    8   10   12   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     L    45_F     L    45_A      4    9   31      3    4    6    8   10   12   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     H    46_F     H    46_A      4    9   31      3    4    6    8   10   12   14   16   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     S    47_F     S    47_A      4    9   31      3    4    6    8   10   12   13   16   20   24   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     I    48_F     I    48_A      4    9   31      3    4    6   11   14   14   15   16   18   21   25   29   34   37   39   42   45   48   51   54 
LCS_GDT     D    49_F     D    49_A      4    9   31      3    4    6    8   14   14   15   16   18   21   23   27   31   37   39   41   45   48   51   54 
LCS_GDT     V    50_F     V    50_A      3    7   31      3    3    4    6    8    8   13   16   18   21   25   30   34   37   39   42   45   48   51   54 
LCS_GDT     T    51_F     T    51_A      3    5   31      3    4    4    4    5   11   11   15   18   21   25   30   34   37   39   42   45   48   51   54 
LCS_GDT     E    52_F     E    52_A      3    5   31      3    6    7    8   10   10   11   15   20   24   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     V    53_F     V    53_A      5    6   31      5    5    5    6    7   11   16   21   23   25   27   30   33   37   39   42   45   48   51   54 
LCS_GDT     L    54_F     L    54_A      5    6   31      5    5    5    6    7   11   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     N    55_F     N    55_A      5    6   31      5    5    5    6    8   11   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     N    56_F     N    56_A      5    6   31      5    5    5    6    8   11   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     M    57_F     M    57_A      5    6   31      5    5    5    6    6    9   12   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     A    58_F     A    58_A      3    6   31      1    3    4    6    6    9   14   18   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     K    59_F     K    59_A      3    3   31      1    3    4    7    8   10   10   15   18   21   24   29   34   37   39   42   45   48   51   54 
LCS_GDT     G    60_F     G    60_A      3    4   31      3    3    3    6    8   10   12   15   18   21   24   29   34   37   39   42   45   48   51   54 
LCS_GDT     F    61_F     F    61_A      3    4   31      3    3    3    4    5    7   10   15   18   21   23   27   34   37   39   42   45   48   51   54 
LCS_GDT     R    62_F     R    62_A      3    6   21      3    3    4    5    6    8   11   13   15   17   22   26   29   33   37   40   45   48   51   54 
LCS_GDT     D    63_F     D    63_A      5    6   21      3    4    5    5    6    8   11   13   15   17   19   24   27   32   35   40   43   46   51   54 
LCS_GDT     A    64_F     A    64_A      5    6   21      3    4    6    6    7    9   11   14   15   17   19   24   29   32   37   40   45   48   51   54 
LCS_GDT     Q    65_F     Q    65_A      5    6   21      3    4    6    6    7    9   11   14   15   17   19   24   26   31   34   37   41   43   47   53 
LCS_GDT     N    66_F     N    66_A      5    6   21      4    4    6    6    7    9   11   14   15   17   19   24   27   32   34   37   41   43   46   52 
LCS_GDT     P    67_F     P    67_A      5    8   21      4    4    6    6    7    8   11   14   15   17   19   24   27   32   34   37   41   43   46   52 
LCS_GDT     P    68_F     P    68_A      4    8   21      4    4    6    7    8    9   11   14   15   17   22   26   29   32   37   41   45   48   51   54 
LCS_GDT     S    69_F     S    69_A      6    9   21      4    5    7    8    9   10   11   14   15   17   22   26   29   33   37   41   45   48   51   54 
LCS_GDT     S    70_F     S    70_A      6    9   21      4    5    7    8    9   10   11   14   15   17   22   26   30   33   37   42   45   48   51   54 
LCS_GDT     F    71_F     F    71_A      6    9   21      4    5    7    8    9   10   11   15   17   20   25   30   34   37   39   42   45   48   51   54 
LCS_GDT     T    72_F     T    72_A      6    9   21      4    5    7    8    9   11   16   21   23   25   27   30   33   36   39   42   45   48   50   54 
LCS_GDT     L    73_F     L    73_A      6    9   21      5    5    7    8    9   11   16   21   23   25   27   30   33   36   39   42   44   47   50   54 
LCS_GDT     G    74_F     G    74_A      6    9   21      5    5    7    8    9   10   11   15   17   19   24   27   31   32   34   37   41   43   45   47 
LCS_GDT     G    75_F     G    75_A      6    9   21      5    5    6    8    9   10   11   14   15   17   19   24   27   32   34   37   41   43   45   47 
LCS_GDT     H    76_F     H    76_A      6    9   21      5    5    6    8    9   10   10   11   14   17   19   20   22   27   30   36   41   43   45   47 
LCS_GDT     C    77_F     C    77_A      6    9   21      5    5    7    8    9   10   10   12   15   17   19   24   27   32   34   37   41   43   45   47 
LCS_GDT     Q    78_F     Q    78_A      3    6   21      3    3    3    6    6    6    7   10   12   16   17   21   23   29   34   37   41   43   45   47 
LCS_GDT     A    79_F     A    79_A      5    6   21      3    4    5    6    6    6    7   10   13   15   18   24   27   32   34   37   41   43   45   47 
LCS_GDT     P    80_F     P    80_A      5    6   21      4    4    5    6    6    8    8   11   13   15   18   24   27   32   34   37   41   43   45   47 
LCS_GDT     L    81_F     L    81_A      5    6   18      4    4    5    6    6    6    7   10   12   16   16   18   27   32   34   37   41   43   45   47 
LCS_GDT     N    82_F     N    82_A      5    6   18      4    4    5    6    6    6    8   11   12   16   16   20   23   24   27   35   38   42   45   47 
LCS_GDT     A    83_F     A    83_A      5    6   18      4    4    5    6    6    6    7    8    9   10   16   17   20   21   22   27   33   36   39   40 
LCS_GDT     F    84_F     F    84_A      3    5   18      0    4    4    5    5    6    7   11   11   15   23   28   31   32   34   37   43   44   46   48 
LCS_GDT     S    85_F     S    85_A      4    6   18      3   11   12   12   14   14   15   16   19   20   23   28   31   32   36   41   44   46   47   50 
LCS_GDT     F    86_F     F    86_A      4    6   18      3    4    5    5    6    7    7   12   19   20   22   23   26   32   39   41   44   46   48   54 
LCS_GDT     V    87_F     V    87_A      4    6   18      4    4    5    5    6    7    7    8   10   12   16   22   25   28   31   34   38   40   44   46 
LCS_GDT     L    88_F     L    88_A      4    6   18      4    4    5    5    6    7    7    8   10   12   16   18   20   21   22   25   29   32   36   44 
LCS_GDT     P    89_F     P    89_A      4    6   22      4    4    4    5    6    7    8    8   10   13   16   18   24   28   30   32   33   35   40   44 
LCS_GDT     G    90_F     G    90_A      4    6   22      4    4    4    5    6    8    8   14   17   19   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     V    91_F     V    91_A      3    6   22      3    3    4    5    7   11   13   14   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     N    92_F     N    92_A      3    6   22      3    3    4    5    7    8   11   13   15   17   18   19   22   25   28   32   36   39   42   45 
LCS_GDT     D    93_F     D    93_A      3    6   22      3    3    3    5    7    8    8   10   13   15   16   18   19   22   22   24   25   35   36   40 
LCS_GDT     R    94_F     R    94_A      3    6   22      3    3    4    5    7    8    8   10   11   13   13   17   19   22   23   27   31   35   40   43 
LCS_GDT     A    95_F     A    95_A      3    6   22      3    3    4    5    7    8   13   14   19   20   22   23   25   28   31   32   34   38   42   44 
LCS_GDT     T    96_F     T    96_A      3   12   22      3    3    4    8   11   13   14   16   19   20   22   23   25   28   31   32   36   39   42   44 
LCS_GDT     V    97_F     V    97_A      3   12   22      3    3    4    4    6    7    9   12   19   20   22   23   25   28   31   32   36   39   42   44 
LCS_GDT     A    98_F     A    98_A     10   12   22      4   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   39   41   44 
LCS_GDT     T    99_F     T    99_A     10   12   22      7   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     A   100_F     A   100_A     10   12   22      7   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     D   101_F     D   101_A     10   12   22      7   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     E   102_F     E   102_A     10   12   22      6   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     A   103_F     A   103_A     10   12   22      6   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     K   104_F     K   104_A     10   12   22      7   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     K   105_F     K   105_A     10   12   22      7   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   40 
LCS_GDT     W   106_F     W   106_A     10   12   22      7   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     E   107_F     E   107_A     10   12   22      7   11   12   12   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   40 
LCS_GDT     N   108_F     N   108_A      5   12   22      4    4    5    9   14   14   15   16   19   20   22   23   25   28   31   32   34   35   37   40 
LCS_GDT     C   109_F     C   109_A      5   12   22      4    4    5    9   13   13   15   16   19   20   22   23   25   28   31   32   34   35   37   41 
LCS_GDT     D   110_F     D   110_A      5    6   22      3    4    5    5    7   10   10   14   15   19   22   23   25   28   30   32   33   35   37   41 
LCS_GDT     A   111_F     A   111_A      3    4   22      3    3    3    4    5    5    9   12   15   15   21   22   22   26   29   31   33   35   37   41 
LCS_GDT     T   112_F     T   112_A      3    4   14      3    3    3    8    9   10   13   15   18   19   21   22   22   23   27   28   31   35   37   41 
LCS_GDT     L   113_F     L   113_A      4    5   11      4    4    4    4    5    5    6    8   18   19   20   22   22   22   24   27   31   35   37   39 
LCS_GDT     T   114_F     T   114_A      4    5    9      4    4    4    4    6    8   13   15   18   19   21   22   22   23   27   28   31   35   37   41 
LCS_GDT     G   115_F     G   115_A      4    5    9      4    4    4    4    8   10   13   15   18   19   21   22   26   29   32   35   42   44   50   53 
LCS_GDT     L   116_F     L   116_A      4    5    9      4    4    7    7    9   10   13   15   18   20   27   29   31   35   39   42   45   48   51   54 
LCS_GDT     Q   117_F     Q   117_A      3    5    9      0    3    3    3    5    5    8   21   23   25   27   30   33   36   39   42   45   48   51   54 
LCS_GDT     R   118_F     R   118_A      3    3    9      1    3    3    3    4   11   16   21   23   25   27   30   34   37   39   42   45   48   51   54 
LCS_GDT     I   119_F     I   119_A      3    3    9      0    3    4    4    5    7   10   11   15   21   24   30   34   37   39   42   45   48   51   54 
LCS_GDT     I   120_F     I   120_A      3    3    9      1    3    3    3    5    7   10   10   12   18   22   29   34   37   39   42   45   48   51   54 
LCS_GDT     H   121_F     H   121_A      3    3    8      0    3    3    3    5    7   10   10   11   18   22   29   34   37   39   42   45   48   51   54 
LCS_GDT     H   122_F     H   122_A      3    3    8      0    3    3    3    3    4    4    8    9   13   15   19   20   25   31   41   43   46   49   51 
LCS_GDT     H   123_F     H   123_A      3    3    8      0    3    3    3    3    3    4    5    6    8    8   10   12   13   15   17   19   27   35   44 
LCS_GDT     H   124_F     H   124_A      3    3    8      0    3    3    3    3    3    4    4    6    8    8    8   12   13   14   15   17   23   30   38 
LCS_AVERAGE  LCS_A:   9.23  (   4.16    6.16   17.36 )

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      7     11     12     12     14     14     16     21     23     25     27     30     34     37     39     42     45     48     51     54 
GDT PERCENT_AT   5.65   8.87   9.68   9.68  11.29  11.29  12.90  16.94  18.55  20.16  21.77  24.19  27.42  29.84  31.45  33.87  36.29  38.71  41.13  43.55
GDT RMS_LOCAL    0.31   0.55   0.83   0.83   1.45   1.45   2.64   3.08   3.20   3.41   3.62   4.11   5.02   5.23   5.15   5.54   5.97   6.37   6.64   6.85
GDT RMS_ALL_AT  23.25  23.86  23.26  23.26  23.16  23.16  19.71  19.70  19.67  19.66  19.48  19.16  18.01  17.89  18.55  18.35  18.34  18.53  18.53  18.44

# Checking swapping
#   possible swapping detected:  F     2_F      F     2_A
#   possible swapping detected:  F     8_F      F     8_A
#   possible swapping detected:  Y    10_F      Y    10_A
#   possible swapping detected:  F    18_F      F    18_A
#   possible swapping detected:  E    23_F      E    23_A
#   possible swapping detected:  F    36_F      F    36_A
#   possible swapping detected:  D    40_F      D    40_A
#   possible swapping detected:  D    49_F      D    49_A
#   possible swapping detected:  E    52_F      E    52_A
#   possible swapping detected:  F    61_F      F    61_A
#   possible swapping detected:  D    63_F      D    63_A
#   possible swapping detected:  F    84_F      F    84_A
#   possible swapping detected:  F    86_F      F    86_A
#   possible swapping detected:  E   102_F      E   102_A
#   possible swapping detected:  E   107_F      E   107_A
#   possible swapping detected:  D   110_F      D   110_A

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    M     1_F      M     1_A    46.520     0    0.460   0.812    47.578    0.000    0.000
LGA    F     2_F      F     2_A    41.359     0    0.113   1.440    42.764    0.000    0.000
LGA    T     3_F      T     3_A    39.064     0    0.722   0.699    40.931    0.000    0.000
LGA    G     4_F      G     4_A    32.328     0    0.602   0.602    34.735    0.000    0.000
LGA    W     5_F      W     5_A    27.556     0    0.098   1.106    29.259    0.000    0.000
LGA    S     6_F      S     6_A    25.092     0    0.038   0.444    25.686    0.000    0.000
LGA    P     7_F      P     7_A    24.754     0    0.596   0.584    27.002    0.000    0.000
LGA    F     8_F      F     8_A    23.777     0    0.031   1.223    26.243    0.000    0.000
LGA    K     9_F      K     9_A    21.960     0    0.563   0.524    23.008    0.000    0.000
LGA    Y    10_F      Y    10_A    19.403     0    0.023   0.164    27.275    0.000    0.000
LGA    S    11_F      S    11_A    16.180     0    0.031   0.697    17.949    0.000    0.000
LGA    K    12_F      K    12_A    17.382     0    0.041   0.763    20.916    0.000    0.000
LGA    G    13_F      G    13_A    18.237     0    0.633   0.633    18.719    0.000    0.000
LGA    N    14_F      N    14_A    14.840     0    0.131   1.283    15.563    0.000    0.000
LGA    T    15_F      T    15_A    15.541     0    0.024   1.216    19.630    0.000    0.000
LGA    V    16_F      V    16_A    12.008     0    0.071   0.069    14.015    0.000    0.204
LGA    T    17_F      T    17_A    14.666     0    0.098   1.125    19.355    0.000    0.000
LGA    F    18_F      F    18_A    14.708     0    0.080   0.207    17.721    0.000    0.433
LGA    K    19_F      K    19_A    19.608     0    0.063   0.907    21.961    0.000    0.000
LGA    T    20_F      T    20_A    22.392     0    0.100   0.167    25.082    0.000    0.000
LGA    P    21_F      P    21_A    25.747     0    0.696   0.608    28.314    0.000    0.000
LGA    D    22_F      D    22_A    31.770     0    0.081   1.195    36.407    0.000    0.000
LGA    E    23_F      E    23_A    29.201     0    0.060   1.055    31.928    0.000    0.000
LGA    S    24_F      S    24_A    31.734     0    0.120   0.645    32.386    0.000    0.000
LGA    S    25_F      S    25_A    30.423     0    0.075   0.512    33.043    0.000    0.000
LGA    I    26_F      I    26_A    24.809     0    0.682   1.564    26.455    0.000    0.000
LGA    A    27_F      A    27_A    26.185     0    0.676   0.606    28.673    0.000    0.000
LGA    Y    28_F      Y    28_A    23.178     0    0.631   0.836    24.292    0.000    0.000
LGA    M    29_F      M    29_A    18.514     0    0.057   0.582    22.115    0.000    0.000
LGA    R    30_F      R    30_A    13.222     0    0.254   1.121    19.341    0.000    0.000
LGA    F    31_F      F    31_A     8.887     0    0.059   0.270    14.962    7.381    2.944
LGA    R    32_F      R    32_A     3.393     0    0.576   1.227     5.364   55.595   55.671
LGA    N    33_F      N    33_A     3.054     0    0.415   1.017     7.402   47.976   35.714
LGA    C    34_F      C    34_A     3.501     0    0.141   0.781     7.004   61.667   48.016
LGA    V    35_F      V    35_A     3.943     0    0.016   0.088     7.397   37.857   26.395
LGA    F    36_F      F    36_A     2.378     0    0.009   1.348     5.755   59.167   45.498
LGA    T    37_F      T    37_A     5.639     0    0.051   0.069     9.778   26.429   15.782
LGA    F    38_F      F    38_A     3.465     0    0.026   0.146     6.857   36.429   41.775
LGA    T    39_F      T    39_A     4.541     0    0.073   1.179     7.789   55.952   39.184
LGA    D    40_F      D    40_A     3.769     0    0.262   1.021     8.537   46.667   27.143
LGA    P    41_F      P    41_A     2.736     0    0.735   0.777     4.924   47.143   47.415
LGA    K    42_F      K    42_A     3.720     0    0.695   0.728    13.157   61.905   31.693
LGA    G    43_F      G    43_A     2.920     0    0.642   0.642     2.920   60.952   60.952
LGA    S    44_F      S    44_A     2.013     0    0.087   0.633     3.610   72.976   66.667
LGA    L    45_F      L    45_A     3.622     0    0.090   0.646     4.676   43.690   44.762
LGA    H    46_F      H    46_A     5.767     0    0.045   1.032     7.319   21.786   18.857
LGA    S    47_F      S    47_A     7.109     0    0.076   0.614     9.395    7.381    6.190
LGA    I    48_F      I    48_A     9.680     0    0.039   0.639    11.354    2.024    2.440
LGA    D    49_F      D    49_A    12.427     0    0.318   1.494    17.621    0.119    0.060
LGA    V    50_F      V    50_A     8.024     0    0.607   0.999    10.882    5.595    5.782
LGA    T    51_F      T    51_A     7.952     0    0.620   0.586     9.233    7.857    5.782
LGA    E    52_F      E    52_A     5.933     0    0.630   1.031    11.539   24.286   11.746
LGA    V    53_F      V    53_A     2.916     0    0.641   0.602     6.921   61.071   48.299
LGA    L    54_F      L    54_A     3.211     0    0.036   1.023     5.723   53.571   47.619
LGA    N    55_F      N    55_A     1.696     0    0.042   1.274     5.199   75.119   59.286
LGA    N    56_F      N    56_A     1.854     0    0.051   0.231     3.092   65.357   71.250
LGA    M    57_F      M    57_A     3.839     0    0.589   1.109     6.519   43.810   35.417
LGA    A    58_F      A    58_A     4.243     0    0.630   0.616     8.620   23.333   23.905
LGA    K    59_F      K    59_A    10.995     0    0.674   1.409    19.376    1.190    0.529
LGA    G    60_F      G    60_A    12.711     0    0.691   0.691    14.853    0.000    0.000
LGA    F    61_F      F    61_A    14.869     0    0.660   1.019    16.099    0.000    0.000
LGA    R    62_F      R    62_A    19.602     0    0.686   1.009    23.323    0.000    0.000
LGA    D    63_F      D    63_A    24.573     0    0.721   1.203    28.138    0.000    0.000
LGA    A    64_F      A    64_A    22.999     0    0.074   0.079    26.054    0.000    0.000
LGA    Q    65_F      Q    65_A    26.831     0    0.065   1.082    30.260    0.000    0.000
LGA    N    66_F      N    66_A    25.179     0    0.496   1.099    26.223    0.000    0.000
LGA    P    67_F      P    67_A    24.666     0    0.081   0.433    28.186    0.000    0.000
LGA    P    68_F      P    68_A    18.964     0    0.044   0.469    22.005    0.000    0.000
LGA    S    69_F      S    69_A    16.351     0    0.184   0.168    17.334    0.000    0.000
LGA    S    70_F      S    70_A    12.336     0    0.053   0.107    13.733    0.000    0.000
LGA    F    71_F      F    71_A     7.621     0    0.053   1.411    10.435   11.786    4.892
LGA    T    72_F      T    72_A     2.033     0    0.028   1.016     4.216   61.667   60.204
LGA    L    73_F      L    73_A     1.573     0    0.031   1.372     3.544   66.548   67.798
LGA    G    74_F      G    74_A     6.300     0    0.597   0.597     9.979   13.452   13.452
LGA    G    75_F      G    75_A     9.612     0    0.061   0.061    11.490    1.905    1.905
LGA    H    76_F      H    76_A    15.159     0    0.659   1.239    21.244    0.000    0.000
LGA    C    77_F      C    77_A    15.656     0    0.100   0.730    17.534    0.000    0.000
LGA    Q    78_F      Q    78_A    18.273     0    0.407   1.258    20.942    0.000    0.000
LGA    A    79_F      A    79_A    19.502     0    0.131   0.137    19.502    0.000    0.000
LGA    P    80_F      P    80_A    19.318     0    0.151   0.414    21.623    0.000    0.000
LGA    L    81_F      L    81_A    16.304     0    0.075   0.139    19.447    0.000    0.000
LGA    N    82_F      N    82_A    13.201     0    0.150   0.255    13.902    0.000    0.000
LGA    A    83_F      A    83_A    12.831     0    0.710   0.647    15.505    0.000    0.000
LGA    F    84_F      F    84_A     8.730     0    0.646   1.271     9.692    2.262    3.810
LGA    S    85_F      S    85_A     8.541     0    0.678   0.766     9.649    2.619    2.063
LGA    F    86_F      F    86_A    12.246     0    0.028   1.261    15.778    0.000    5.714
LGA    V    87_F      V    87_A    19.028     0    0.173   0.973    21.065    0.000    0.000
LGA    L    88_F      L    88_A    23.394     0    0.131   1.362    28.668    0.000    0.000
LGA    P    89_F      P    89_A    25.656     0    0.111   0.273    28.366    0.000    0.000
LGA    G    90_F      G    90_A    28.623     0    0.731   0.731    28.623    0.000    0.000
LGA    V    91_F      V    91_A    25.312     0    0.590   0.593    27.544    0.000    0.000
LGA    N    92_F      N    92_A    21.340     0    0.350   1.087    23.394    0.000    0.000
LGA    D    93_F      D    93_A    28.044     0    0.557   1.075    33.787    0.000    0.000
LGA    R    94_F      R    94_A    31.131     0    0.604   0.770    38.921    0.000    0.000
LGA    A    95_F      A    95_A    32.642     0    0.667   0.630    34.820    0.000    0.000
LGA    T    96_F      T    96_A    29.293     0    0.614   1.384    30.030    0.000    0.000
LGA    V    97_F      V    97_A    29.098     0    0.321   0.982    29.887    0.000    0.000
LGA    A    98_F      A    98_A    30.802     0    0.680   0.610    33.020    0.000    0.000
LGA    T    99_F      T    99_A    32.787     0    0.073   1.215    35.913    0.000    0.000
LGA    A   100_F      A   100_A    31.263     0    0.040   0.045    32.375    0.000    0.000
LGA    D   101_F      D   101_A    34.810     0    0.045   1.396    39.564    0.000    0.000
LGA    E   102_F      E   102_A    30.516     0    0.049   1.292    32.137    0.000    0.000
LGA    A   103_F      A   103_A    25.625     0    0.083   0.081    27.666    0.000    0.000
LGA    K   104_F      K   104_A    28.927     0    0.056   0.654    32.845    0.000    0.000
LGA    K   105_F      K   105_A    28.645     0    0.186   0.714    33.269    0.000    0.000
LGA    W   106_F      W   106_A    22.240     0    0.249   0.646    24.418    0.000    0.000
LGA    E   107_F      E   107_A    23.393     0    0.082   0.875    29.230    0.000    0.000
LGA    N   108_F      N   108_A    25.076     0    0.353   0.359    29.852    0.000    0.000
LGA    C   109_F      C   109_A    21.055     0    0.616   1.141    22.596    0.000    0.000
LGA    D   110_F      D   110_A    20.465     0    0.556   1.072    21.548    0.000    0.000
LGA    A   111_F      A   111_A    19.473     0    0.117   0.139    21.315    0.000    0.000
LGA    T   112_F      T   112_A    17.395     0    0.577   0.951    19.491    0.000    0.000
LGA    L   113_F      L   113_A    17.724     0    0.600   1.020    20.370    0.000    0.000
LGA    T   114_F      T   114_A    12.504     0    0.232   0.326    14.589    0.000    0.000
LGA    G   115_F      G   115_A     7.662     0    0.049   0.049     8.524   18.333   18.333
LGA    L   116_F      L   116_A     5.315     0    0.578   1.292    12.412   30.595   16.012
LGA    Q   117_F      Q   117_A     4.082     0    0.604   0.948     5.847   40.476   39.683
LGA    R   118_F      R   118_A     2.924     0    0.597   0.931     6.836   46.905   33.160
LGA    I   119_F      I   119_A     8.346     0    0.579   0.533    12.443    6.548    3.274
LGA    I   120_F      I   120_A     9.032     0    0.607   0.492    10.722    2.500    1.488
LGA    H   121_F      H   121_A     9.074     0    0.593   1.297    10.138    1.071   12.857
LGA    H   122_F      H   122_A    13.691     0    0.590   1.112    18.530    0.000    0.000
LGA    H   123_F      H   123_A    18.229     0    0.567   1.530    19.624    0.000    0.000
LGA    H   124_F      H   124_A    18.921     0    0.130   0.965    21.205    0.000    0.000

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:      124     496    496  100.00     971    971  100.00               124
SUMMARY(RMSD_GDC):    16.924         16.847                 17.337           11.459    9.775

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)  126  124    4.0     21    3.08    17.339    14.100     0.660

LGA_LOCAL      RMSD:   3.080  Number of atoms:   21  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:  19.699  Number of assigned atoms:  124 
Std_ASGN_ATOMS RMSD:  16.924  Standard rmsd on all 124 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =   0.162793 * X  +  -0.939610 * Y  +  -0.301049 * Z  + -52.986965
  Y_new =  -0.141653 * X  +  -0.324216 * Y  +   0.935317 * Z  + -47.788216
  Z_new =  -0.976439 * X  +  -0.109619 * Y  +  -0.185878 * Z  +  49.875282 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ: -0.716070  1.353291 -2.608756   [DEG:  -41.0278   77.5379 -149.4707 ]
ZXZ: -2.830196  1.757762 -1.682592   [DEG: -162.1583  100.7123  -96.4054 ]
 
# END of job
