
#######################################################
#                                                     #
#                        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  128 (  979),  selected  128 , name one
# Molecule2: number of CA atoms  128 (  979),  selected  128 , name two
# PARAMETERS: input.pdb  -ie  -3  -d:4  -sda  -swap  -ch1:B  -ch2:B  
# FIXED Atom-Atom correspondence
# GDT and LCS analysis 

LCS - RMSD CUTOFF   5.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:   128       1_B - 128_B       1.92     1.92
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:   128       1_B - 128_B       1.92     1.92
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    72      30_B - 101_B       0.93     2.00
  LONGEST_CONTINUOUS_SEGMENT:    72      31_B - 102_B       0.93     1.98
  LCS_AVERAGE:     39.72

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:  128
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     Q     1_B     Q     1_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V     2_B     V     2_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q     3_B     Q     3_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     L     4_B     L     4_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V     5_B     V     5_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     E     6_B     E     6_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S     7_B     S     7_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G     8_B     G     8_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G     9_B     G     9_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    10_B     G    10_B     28  128  128     22  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    11_B     S    11_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V    12_B     V    12_B     28  128  128     66  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q    13_B     Q    13_B     28  128  128     29  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    14_B     A    14_B     28  128  128      5  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    15_B     G    15_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    16_B     G    16_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    17_B     S    17_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     L    18_B     L    18_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     R    19_B     R    19_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     L    20_B     L    20_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    21_B     S    21_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     C    22_B     C    22_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    23_B     A    23_B     28  128  128     70  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    24_B     A    24_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    25_B     S    25_B     28  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    26_B     G    26_B     28  128  128     49  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y    27_B     Y    27_B     28  128  128      7   85  109  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     T    28_B     T    28_B     28  128  128      3    8   19   74  112  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y    29_B     Y    29_B      4  128  128      3    3    6    7   11   19   48  105  121  124  124  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    30_B     S    30_B     72  128  128      3   16   53  108  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     M    31_B     M    31_B     72  128  128      3    3    4    6  116  118  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y    32_B     Y    32_B     72  128  128      3   81  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     C    33_B     C    33_B     72  128  128     69  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     M    34_B     M    34_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    35_B     G    35_B     72  128  128     69  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     W    36_B     W    36_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     F    37_B     F    37_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     R    38_B     R    38_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q    39_B     Q    39_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    40_B     A    40_B     72  128  128     29  100  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     P    41_B     P    41_B     72  128  128     10   94  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    42_B     G    42_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     K    43_B     K    43_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     E    44_B     E    44_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     R    45_B     R    45_B     72  128  128     67  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     E    46_B     E    46_B     72  128  128     49  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    47_B     G    47_B     72  128  128     66  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V    48_B     V    48_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    49_B     A    49_B     72  128  128     55  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    50_B     G    50_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     I    51_B     I    51_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     C    52_B     C    52_B     72  128  128     64  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    53_B     A    53_B     72  128  128      4    8   47   68  114  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     N    54_B     N    54_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    55_B     G    55_B     72  128  128     16  100  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     K    56_B     K    56_B     72  128  128     11   78  110  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    57_B     A    57_B     72  128  128     12   78  110  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     I    58_B     I    58_B     72  128  128     49  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     H    59_B     H    59_B     72  128  128     53  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y    60_B     Y    60_B     72  128  128     65  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V    61_B     V    61_B     72  128  128     63  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     D    62_B     D    62_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    63_B     S    63_B     72  128  128     48  100  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V    64_B     V    64_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     K    65_B     K    65_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G    66_B     G    66_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     R    67_B     R    67_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     F    68_B     F    68_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     T    69_B     T    69_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     I    70_B     I    70_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    71_B     S    71_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q    72_B     Q    72_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     D    73_B     D    73_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     N    74_B     N    74_B     72  128  128     67  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    75_B     A    75_B     72  128  128     31  100  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     K    76_B     K    76_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     N    77_B     N    77_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     T    78_B     T    78_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V    79_B     V    79_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y    80_B     Y    80_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     L    81_B     L    81_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q    82_B     Q    82_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     M    83_B     M    83_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     N    84_B     N    84_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S    85_B     S    85_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     L    86_B     L    86_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     K    87_B     K    87_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     P    88_B     P    88_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     E    89_B     E    89_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     D    90_B     D    90_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     T    91_B     T    91_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    92_B     A    92_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     M    93_B     M    93_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y    94_B     Y    94_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y    95_B     Y    95_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     C    96_B     C    96_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    97_B     A    97_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     A    98_B     A    98_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     D    99_B     D    99_B     72  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S   100_B     S   100_B     72  128  128     64  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     R   101_B     R   101_B     72  128  128     43  100  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G   102_B     G   102_B     72  128  128      4   30   87  113  115  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G   103_B     G   103_B      5  128  128      3    4   10   14   26   52   99  118  120  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     I   104_B     I   104_B      5  128  128      3    4    7   13   13   20   29   40   58   84  110  123  127  128  128  128  128  128  128  128 
LCS_GDT     W   105_B     W   105_B      4  128  128      3   10   31   74  101  115  118  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y   106_B     Y   106_B      4  128  128      4    5    5    7   10   21   26   50   65  121  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     E   107_B     E   107_B      4  128  128      4    5    5    9   18   39   92  117  121  122  124  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q   108_B     Q   108_B     21  128  128     12   71  108  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q   109_B     Q   109_B     21  128  128     16   98  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     L   110_B     L   110_B     21  128  128      3   72  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S   111_B     S   111_B     21  128  128      6   96  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     T   112_B     T   112_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     L   113_B     L   113_B     21  128  128     47   98  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     R   114_B     R   114_B     21  128  128     29   96  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y   115_B     Y   115_B     21  128  128     61  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     N   116_B     N   116_B     21  128  128     45  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Y   117_B     Y   117_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     W   118_B     W   118_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G   119_B     G   119_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q   120_B     Q   120_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     G   121_B     G   121_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     T   122_B     T   122_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     Q   123_B     Q   123_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V   124_B     V   124_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     T   125_B     T   125_B     21  128  128     71  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     V   126_B     V   126_B     21  128  128     66  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S   127_B     S   127_B     21  128  128     57  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_GDT     S   128_B     S   128_B     21  128  128     26  101  113  117  118  119  121  122  123  124  125  127  127  128  128  128  128  128  128  128 
LCS_AVERAGE  LCS_A:  79.91  (  39.72  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     71    101    113    117    118    119    121    122    123    124    125    127    127    128    128    128    128    128    128    128 
GDT PERCENT_AT  55.47  78.91  88.28  91.41  92.19  92.97  94.53  95.31  96.09  96.88  97.66  99.22  99.22 100.00 100.00 100.00 100.00 100.00 100.00 100.00
GDT RMS_LOCAL    0.31   0.51   0.64   0.73   0.79   0.84   0.95   1.01   1.15   1.33   1.49   1.68   1.68   1.92   1.92   1.92   1.92   1.92   1.92   1.92
GDT RMS_ALL_AT   1.97   1.99   1.96   1.98   1.98   1.96   1.97   1.98   1.95   1.94   1.92   1.92   1.92   1.92   1.92   1.92   1.92   1.92   1.92   1.92

# Checking swapping
#   possible swapping detected:  E     6_B      E     6_B
#   possible swapping detected:  Y    27_B      Y    27_B
#   possible swapping detected:  Y    29_B      Y    29_B
#   possible swapping detected:  E    44_B      E    44_B
#   possible swapping detected:  Y    95_B      Y    95_B
#   possible swapping detected:  E   107_B      E   107_B
#   possible swapping detected:  Y   115_B      Y   115_B

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    Q     1_B      Q     1_B     0.423     0    0.241   0.787     5.083   95.357   69.630
LGA    V     2_B      V     2_B     0.191     0    0.036   0.106     0.347  100.000  100.000
LGA    Q     3_B      Q     3_B     0.090     0    0.044   0.493     2.359  100.000   85.238
LGA    L     4_B      L     4_B     0.198     0    0.000   0.925     2.479  100.000   91.012
LGA    V     5_B      V     5_B     0.229     0    0.074   0.146     0.451  100.000  100.000
LGA    E     6_B      E     6_B     0.098     0    0.024   0.575     1.592  100.000   94.868
LGA    S     7_B      S     7_B     0.148     0    0.035   0.586     2.081  100.000   94.127
LGA    G     8_B      G     8_B     0.136     0    0.033   0.033     0.253  100.000  100.000
LGA    G     9_B      G     9_B     0.221     0    0.126   0.126     0.326  100.000  100.000
LGA    G    10_B      G    10_B     1.102     0    0.040   0.040     1.102   90.595   90.595
LGA    S    11_B      S    11_B     0.446     0    0.227   0.290     2.120   84.167   87.857
LGA    V    12_B      V    12_B     0.636     0    0.134   1.122     2.292   92.857   84.490
LGA    Q    13_B      Q    13_B     0.974     0    0.040   1.300     6.218   90.476   64.339
LGA    A    14_B      A    14_B     0.979     0    0.062   0.080     1.126   90.476   88.667
LGA    G    15_B      G    15_B     0.373     0    0.107   0.107     0.506   97.619   97.619
LGA    G    16_B      G    16_B     0.403     0    0.054   0.054     0.403  100.000  100.000
LGA    S    17_B      S    17_B     0.491     0    0.069   0.106     0.738   97.619   95.238
LGA    L    18_B      L    18_B     0.355     0    0.024   0.934     2.702  100.000   90.238
LGA    R    19_B      R    19_B     0.231     0    0.042   0.839     3.969  100.000   89.177
LGA    L    20_B      L    20_B     0.179     0    0.046   0.068     0.225  100.000  100.000
LGA    S    21_B      S    21_B     0.272     0    0.055   0.654     2.109  100.000   94.127
LGA    C    22_B      C    22_B     0.486     0    0.050   0.069     0.777   95.238   93.651
LGA    A    23_B      A    23_B     0.672     0    0.093   0.106     0.711   90.476   90.476
LGA    A    24_B      A    24_B     0.293     0    0.049   0.053     0.372  100.000  100.000
LGA    S    25_B      S    25_B     0.453     0    0.059   0.076     1.056   92.976   93.730
LGA    G    26_B      G    26_B     1.100     0    0.060   0.060     1.760   81.548   81.548
LGA    Y    27_B      Y    27_B     1.879     0    0.600   0.781     4.826   56.786   66.310
LGA    T    28_B      T    28_B     3.976     0    0.529   0.422     6.145   36.548   29.456
LGA    Y    29_B      Y    29_B     5.815     0    0.629   1.357    12.960   27.619   10.040
LGA    S    30_B      S    30_B     3.419     0    0.624   0.811     4.554   42.143   48.571
LGA    M    31_B      M    31_B     3.390     0    0.658   1.031    10.256   59.405   34.405
LGA    Y    32_B      Y    32_B     1.816     0    0.557   1.531    12.835   72.976   31.071
LGA    C    33_B      C    33_B     0.582     0    0.057   0.223     2.192   95.238   87.857
LGA    M    34_B      M    34_B     0.532     0    0.049   0.787     3.170   92.857   78.333
LGA    G    35_B      G    35_B     0.694     0    0.042   0.042     0.694   90.476   90.476
LGA    W    36_B      W    36_B     0.352     0    0.074   0.068     0.479  100.000  100.000
LGA    F    37_B      F    37_B     0.364     0    0.050   0.137     0.651  100.000   98.268
LGA    R    38_B      R    38_B     0.271     0    0.041   0.910     2.149  100.000   90.909
LGA    Q    39_B      Q    39_B     0.313     0    0.031   0.603     1.686   95.238   92.804
LGA    A    40_B      A    40_B     1.102     0    0.040   0.052     1.158   85.952   85.048
LGA    P    41_B      P    41_B     1.230     0    0.027   0.233     1.885   85.952   82.789
LGA    G    42_B      G    42_B     0.545     0    0.338   0.338     1.684   86.071   86.071
LGA    K    43_B      K    43_B     0.215     0    0.077   1.144     4.957  100.000   81.323
LGA    E    44_B      E    44_B     0.460     0    0.045   0.826     3.747  100.000   79.312
LGA    R    45_B      R    45_B     0.635     0    0.062   0.758     2.940   88.214   80.346
LGA    E    46_B      E    46_B     0.885     0    0.031   0.116     1.084   90.476   89.471
LGA    G    47_B      G    47_B     0.735     0    0.050   0.050     0.884   92.857   92.857
LGA    V    48_B      V    48_B     0.076     0    0.025   0.112     0.795  100.000   95.918
LGA    A    49_B      A    49_B     0.782     0    0.067   0.076     1.009   92.857   90.571
LGA    G    50_B      G    50_B     0.278     0    0.055   0.055     0.448  100.000  100.000
LGA    I    51_B      I    51_B     0.158     0    0.062   1.428     4.863   97.619   81.488
LGA    C    52_B      C    52_B     0.725     0    0.064   0.832     5.027   78.333   66.111
LGA    A    53_B      A    53_B     3.375     0    0.467   0.434     5.165   49.762   46.095
LGA    N    54_B      N    54_B     0.406     0    0.341   0.912     4.548   86.190   69.226
LGA    G    55_B      G    55_B     1.233     0    0.087   0.087     1.731   79.405   79.405
LGA    K    56_B      K    56_B     1.862     0    0.069   0.901     3.904   68.810   66.085
LGA    A    57_B      A    57_B     1.928     0    0.178   0.206     2.082   72.857   71.238
LGA    I    58_B      I    58_B     0.870     0    0.088   0.623     1.376   85.952   85.952
LGA    H    59_B      H    59_B     0.869     0    0.036   1.168     5.056   92.857   68.048
LGA    Y    60_B      Y    60_B     0.561     0    0.030   0.170     0.838   90.476   93.651
LGA    V    61_B      V    61_B     0.748     0    0.041   1.228     3.324   90.476   81.020
LGA    D    62_B      D    62_B     0.483     0    0.042   0.127     0.966   92.857   91.667
LGA    S    63_B      S    63_B     0.923     0    0.222   0.589     1.315   88.214   87.460
LGA    V    64_B      V    64_B     0.477     0    0.091   0.239     0.778   95.238   94.558
LGA    K    65_B      K    65_B     0.447     0    0.042   1.189     2.416   95.238   85.873
LGA    G    66_B      G    66_B     0.538     0    0.115   0.115     0.638   90.476   90.476
LGA    R    67_B      R    67_B     0.511     0    0.027   0.142     0.581   90.476   94.805
LGA    F    68_B      F    68_B     0.441     0    0.000   0.355     1.354  100.000   94.026
LGA    T    69_B      T    69_B     0.377     0    0.089   0.091     0.585   97.619   98.639
LGA    I    70_B      I    70_B     0.232     0    0.000   0.088     0.370  100.000  100.000
LGA    S    71_B      S    71_B     0.079     0    0.045   0.077     0.287  100.000  100.000
LGA    Q    72_B      Q    72_B     0.507     0    0.029   1.374     3.374   92.857   79.365
LGA    D    73_B      D    73_B     0.583     0    0.033   0.231     1.390   90.476   89.345
LGA    N    74_B      N    74_B     0.663     0    0.043   1.099     2.553   90.476   84.107
LGA    A    75_B      A    75_B     1.035     0    0.000   0.034     1.174   85.952   85.048
LGA    K    76_B      K    76_B     0.388     0    0.044   0.934     2.101   95.238   84.974
LGA    N    77_B      N    77_B     0.554     0    0.043   0.123     1.512   97.619   89.583
LGA    T    78_B      T    78_B     0.296     0    0.024   0.848     2.108  100.000   91.088
LGA    V    79_B      V    79_B     0.115     0    0.019   1.152     2.719  100.000   88.844
LGA    Y    80_B      Y    80_B     0.143     0    0.000   0.091     1.103  100.000   94.484
LGA    L    81_B      L    81_B     0.287     0    0.067   0.089     0.315  100.000  100.000
LGA    Q    82_B      Q    82_B     0.469     0    0.076   0.174     0.725   95.238   93.651
LGA    M    83_B      M    83_B     0.526     0    0.130   0.147     0.788   97.619   94.048
LGA    N    84_B      N    84_B     0.488     0    0.050   0.117     1.065   95.238   91.726
LGA    S    85_B      S    85_B     0.406     0    0.024   0.034     0.661  100.000   96.825
LGA    L    86_B      L    86_B     0.276     0    0.024   0.241     0.674  100.000   97.619
LGA    K    87_B      K    87_B     0.383     0    0.043   0.630     2.025  100.000   89.894
LGA    P    88_B      P    88_B     0.329     0    0.070   0.106     0.676   97.619   94.558
LGA    E    89_B      E    89_B     0.493     0    0.059   0.919     3.174   97.619   85.238
LGA    D    90_B      D    90_B     0.382     0    0.048   0.145     0.579  100.000   98.810
LGA    T    91_B      T    91_B     0.190     0    0.000   0.087     0.575  100.000   98.639
LGA    A    92_B      A    92_B     0.261     0    0.047   0.048     0.367  100.000  100.000
LGA    M    93_B      M    93_B     0.370     0    0.067   0.206     0.842   97.619   96.429
LGA    Y    94_B      Y    94_B     0.306     0    0.044   0.087     0.318  100.000  100.000
LGA    Y    95_B      Y    95_B     0.207     0    0.018   0.139     0.846  100.000   96.032
LGA    C    96_B      C    96_B     0.345     0    0.052   0.726     2.530  100.000   92.857
LGA    A    97_B      A    97_B     0.169     0    0.030   0.047     0.497  100.000  100.000
LGA    A    98_B      A    98_B     0.231     0    0.031   0.068     0.289  100.000  100.000
LGA    D    99_B      D    99_B     0.308     0    0.046   1.141     4.279  100.000   83.333
LGA    S   100_B      S   100_B     0.793     0    0.102   0.599     1.705   90.476   87.540
LGA    R   101_B      R   101_B     1.233     0    0.190   1.010     7.594   79.405   47.662
LGA    G   102_B      G   102_B     3.485     0    0.171   0.171     4.991   44.405   44.405
LGA    G   103_B      G   103_B     8.019     0    0.126   0.126     8.737    7.381    7.381
LGA    I   104_B      I   104_B    11.370     0    0.583   0.990    15.971    0.714    0.357
LGA    W   105_B      W   105_B     6.166     0    0.200   0.852     9.843   15.119   11.803
LGA    Y   106_B      Y   106_B     8.019     0    0.572   1.444    11.344   11.190    3.968
LGA    E   107_B      E   107_B     6.783     0    0.145   0.664     9.227   18.571   12.910
LGA    Q   108_B      Q   108_B     1.992     0    0.544   1.138     4.149   67.143   67.460
LGA    Q   109_B      Q   109_B     1.299     0    0.071   1.341     5.841   81.548   63.386
LGA    L   110_B      L   110_B     1.545     0    0.218   0.202     5.028   79.405   60.952
LGA    S   111_B      S   111_B     1.329     0    0.078   0.145     1.674   85.952   83.016
LGA    T   112_B      T   112_B     0.203     0    0.087   1.031     2.145   97.619   88.571
LGA    L   113_B      L   113_B     1.401     0    0.050   0.939     3.972   79.405   72.440
LGA    R   114_B      R   114_B     1.588     0    0.040   1.316     4.287   77.143   68.312
LGA    Y   115_B      Y   115_B     0.918     0    0.058   0.179     1.192   85.952   85.198
LGA    N   116_B      N   116_B     0.904     0    0.086   1.039     4.785   90.476   68.690
LGA    Y   117_B      Y   117_B     0.505     0    0.024   0.461     5.501   97.619   65.833
LGA    W   118_B      W   118_B     0.319     0    0.053   0.096     0.715  100.000   93.878
LGA    G   119_B      G   119_B     0.405     0    0.039   0.039     0.455  100.000  100.000
LGA    Q   120_B      Q   120_B     0.333     0    0.156   0.631     3.118   97.619   78.042
LGA    G   121_B      G   121_B     0.477     0    0.080   0.080     0.665   95.238   95.238
LGA    T   122_B      T   122_B     0.329     0    0.000   0.131     0.651  100.000   98.639
LGA    Q   123_B      Q   123_B     0.175     0    0.034   0.313     0.910  100.000   97.884
LGA    V   124_B      V   124_B     0.211     0    0.067   0.158     0.627  100.000   98.639
LGA    T   125_B      T   125_B     0.415     0    0.043   0.458     1.481   95.238   91.973
LGA    V   126_B      V   126_B     0.645     0    0.031   1.109     2.474   92.857   84.490
LGA    S   127_B      S   127_B     0.898     0    0.059   0.770     2.364   85.952   83.175
LGA    S   128_B      S   128_B     1.215     0    0.378   0.481     1.589   81.429   80.000

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:      128     512    512  100.00     979    979  100.00               128
SUMMARY(RMSD_GDC):     1.917          1.868                  2.806           87.698   81.898

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)  128  128    4.0    122    1.01    91.406    94.884    10.964

LGA_LOCAL      RMSD:   1.013  Number of atoms:  122  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   1.978  Number of assigned atoms:  128 
Std_ASGN_ATOMS RMSD:   1.917  Standard rmsd on all 128 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =  -0.961535 * X  +  -0.199672 * Y  +   0.188630 * Z  + 178.168213
  Y_new =   0.265202 * X  +  -0.495987 * Y  +   0.826840 * Z  + -23.618139
  Z_new =  -0.071539 * X  +   0.845061 * Y  +   0.529863 * Z  + -224.830582 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ:  2.872472  0.071600  1.010752   [DEG:  164.5805    4.1024   57.9118 ]
ZXZ:  2.917298  1.012358 -0.084454   [DEG:  167.1488   58.0038   -4.8388 ]
 
# END of job
