
#######################################################
#                                                     #
#                        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   83 (  684),  selected   72 , name one
# Molecule2: number of CA atoms   72 (  603),  selected   72 , 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:    52      22_A - 81_A        4.06    27.36
  LCS_AVERAGE:     61.42

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    49      33_A - 81_A        0.42    28.29
  LCS_AVERAGE:     56.52

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    49      33_A - 81_A        0.42    28.29
  LCS_AVERAGE:     56.52

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:   72
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     T     2_A     T     2_A     23   23   24      4   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     S     3_A     S     3_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     L     4_A     L     4_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     I     5_A     I     5_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     E     6_A     E     6_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     E     7_A     E     7_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     L     8_A     L     8_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     I     9_A     I     9_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     R    10_A     R    10_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     R    11_A     R    11_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     S    12_A     S    12_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     E    13_A     E    13_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     E    14_A     E    14_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     Q    15_A     Q    15_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     Q    16_A     Q    16_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     R    17_A     R    17_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     R    18_A     R    18_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     N    19_A     N    19_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     E    20_A     E    20_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23 
LCS_GDT     E    21_A     E    21_A     23   23   24     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   26 
LCS_GDT     A    22_A     A    22_A     23   23   52     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   34   43 
LCS_GDT     L    23_A     L    23_A     23   23   52     14   22   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   30   38 
LCS_GDT     R    24_A     R    24_A     23   23   52      6   22   23   23   23   23   23   23   23   23   23   25   31   40   50   50   50   50   50   50 
LCS_GDT     Q    33_A     Q    33_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    34_A     L    34_A     49   49   52     43   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    35_A     L    35_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     S    36_A     S    36_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     G    37_A     G    37_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     I    38_A     I    38_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     V    39_A     V    39_A     49   49   52     39   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    40_A     Q    40_A     49   49   52     26   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    41_A     Q    41_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    42_A     Q    42_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     N    43_A     N    43_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     N    44_A     N    44_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    45_A     L    45_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    46_A     L    46_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     R    47_A     R    47_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     A    48_A     A    48_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     I    49_A     I    49_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     E    50_A     E    50_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     A    51_A     A    51_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    52_A     Q    52_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    53_A     Q    53_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     H    54_A     H    54_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    55_A     L    55_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    56_A     L    56_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    57_A     Q    57_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    58_A     L    58_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     T    59_A     T    59_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     V    60_A     V    60_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     W    61_A     W    61_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     G    62_A     G    62_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     I    63_A     I    63_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     K    64_A     K    64_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    65_A     Q    65_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    66_A     L    66_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    67_A     Q    67_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     A    68_A     A    68_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     R    69_A     R    69_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     I    70_A     I    70_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    71_A     L    71_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     A    72_A     A    72_A     49   49   52     39   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     V    73_A     V    73_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     E    74_A     E    74_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     R    75_A     R    75_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Y    76_A     Y    76_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     L    77_A     L    77_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     R    78_A     R    78_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     D    79_A     D    79_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    80_A     Q    80_A     49   49   52     44   48   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_GDT     Q    81_A     Q    81_A     49   49   52      3   32   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   50   50   50 
LCS_AVERAGE  LCS_A:  58.15  (  56.52   56.52   61.42 )

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     44     48     49     49     49     49     49     49     49     49     49     49     49     49     50     50     50     50     50     50 
GDT PERCENT_AT  61.11  66.67  68.06  68.06  68.06  68.06  68.06  68.06  68.06  68.06  68.06  68.06  68.06  68.06  69.44  69.44  69.44  69.44  69.44  69.44
GDT RMS_LOCAL    0.31   0.35   0.42   0.42   0.42   0.42   0.42   0.42   0.42   0.42   0.42   0.42   0.42   0.42   2.34   2.34   2.34   2.34   2.34   2.34
GDT RMS_ALL_AT  28.30  28.30  28.29  28.29  28.29  28.29  28.29  28.29  28.29  28.29  28.29  28.29  28.29  28.29  27.81  27.81  27.81  27.81  27.81  27.81

# Checking swapping
#   possible swapping detected:  E     6_A      E     6_A
#   possible swapping detected:  E    20_A      E    20_A
#   possible swapping detected:  E    74_A      E    74_A
#   possible swapping detected:  Y    76_A      Y    76_A
#   possible swapping detected:  D    79_A      D    79_A

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    T     2_A      T     2_A    78.527     0    0.610   1.411    79.658    0.000    0.000
LGA    S     3_A      S     3_A    75.326     0    0.072   0.625    77.180    0.000    0.000
LGA    L     4_A      L     4_A    71.715     0    0.034   0.108    73.655    0.000    0.000
LGA    I     5_A      I     5_A    69.032     0    0.017   0.062    74.454    0.000    0.000
LGA    E     6_A      E     6_A    66.848     0    0.050   0.844    72.537    0.000    0.000
LGA    E     7_A      E     7_A    63.484     0    0.015   0.994    65.366    0.000    0.000
LGA    L     8_A      L     8_A    60.011     0    0.060   0.066    64.952    0.000    0.000
LGA    I     9_A      I     9_A    57.552     0    0.039   0.143    62.706    0.000    0.000
LGA    R    10_A      R    10_A    55.416     0    0.040   1.313    59.866    0.000    0.000
LGA    R    11_A      R    11_A    51.341     0    0.048   0.882    55.177    0.000    0.000
LGA    S    12_A      S    12_A    48.383     0    0.026   0.630    51.005    0.000    0.000
LGA    E    13_A      E    13_A    46.587     0    0.022   1.114    49.896    0.000    0.000
LGA    E    14_A      E    14_A    43.793     0    0.045   0.991    48.971    0.000    0.000
LGA    Q    15_A      Q    15_A    39.439     0    0.051   1.559    41.591    0.000    0.000
LGA    Q    16_A      Q    16_A    37.168     0    0.007   1.476    39.650    0.000    0.000
LGA    R    17_A      R    17_A    35.601     0    0.025   0.932    47.146    0.000    0.000
LGA    R    18_A      R    18_A    31.685     0    0.003   1.466    37.890    0.000    0.000
LGA    N    19_A      N    19_A    27.944     0    0.012   0.078    32.788    0.000    0.000
LGA    E    20_A      E    20_A    26.379     0    0.019   0.889    32.340    0.000    0.000
LGA    E    21_A      E    21_A    25.233     0    0.021   1.035    32.086    0.000    0.000
LGA    A    22_A      A    22_A    19.996     0    0.046   0.044    22.346    0.000    0.000
LGA    L    23_A      L    23_A    17.285     0    0.071   1.365    20.229    0.000    0.000
LGA    R    24_A      R    24_A    17.436     0    0.223   1.122    24.282    0.000    0.000
LGA    Q    33_A      Q    33_A     0.370     0    0.092   1.391     6.104  100.000   73.228
LGA    L    34_A      L    34_A     0.653     0    0.000   1.429     4.165   95.238   79.762
LGA    L    35_A      L    35_A     0.269     0    0.033   0.491     2.009  100.000   93.214
LGA    S    36_A      S    36_A     0.499     0    0.025   0.638     2.906   95.238   88.095
LGA    G    37_A      G    37_A     0.562     0    0.037   0.037     0.562   97.619   97.619
LGA    I    38_A      I    38_A     0.213     0    0.000   0.094     0.998  100.000   96.429
LGA    V    39_A      V    39_A     0.635     0    0.043   0.095     1.125   92.857   90.544
LGA    Q    40_A      Q    40_A     0.782     0    0.052   1.226     4.191   90.476   80.635
LGA    Q    41_A      Q    41_A     0.346     0    0.042   1.279     4.747  100.000   76.825
LGA    Q    42_A      Q    42_A     0.328     0    0.062   0.762     2.596  100.000   90.000
LGA    N    43_A      N    43_A     0.427     0    0.040   1.396     3.866  100.000   80.238
LGA    N    44_A      N    44_A     0.149     0    0.017   0.080     0.489  100.000  100.000
LGA    L    45_A      L    45_A     0.258     0    0.024   0.154     0.743  100.000   97.619
LGA    L    46_A      L    46_A     0.344     0    0.000   1.404     3.864  100.000   84.107
LGA    R    47_A      R    47_A     0.144     0    0.030   0.912     2.375  100.000   94.329
LGA    A    48_A      A    48_A     0.134     0    0.023   0.031     0.161  100.000  100.000
LGA    I    49_A      I    49_A     0.252     0    0.030   0.142     0.786  100.000   97.619
LGA    E    50_A      E    50_A     0.254     0    0.051   0.977     3.451  100.000   80.159
LGA    A    51_A      A    51_A     0.235     0    0.000   0.000     0.263  100.000  100.000
LGA    Q    52_A      Q    52_A     0.319     0    0.020   0.715     2.642  100.000   92.063
LGA    Q    53_A      Q    53_A     0.339     0    0.038   1.417     4.643  100.000   75.926
LGA    H    54_A      H    54_A     0.436     0    0.030   1.321     5.903  100.000   68.810
LGA    L    55_A      L    55_A     0.334     0    0.000   1.409     4.119  100.000   80.238
LGA    L    56_A      L    56_A     0.314     0    0.034   1.372     3.009  100.000   85.000
LGA    Q    57_A      Q    57_A     0.229     0    0.028   1.295     4.320  100.000   77.460
LGA    L    58_A      L    58_A     0.232     0    0.050   0.150     0.621  100.000   97.619
LGA    T    59_A      T    59_A     0.187     0    0.035   1.121     2.333  100.000   89.932
LGA    V    60_A      V    60_A     0.363     0    0.042   0.120     0.741   97.619   97.279
LGA    W    61_A      W    61_A     0.225     0    0.073   0.219     0.993  100.000   93.878
LGA    G    62_A      G    62_A     0.389     0    0.053   0.053     0.429  100.000  100.000
LGA    I    63_A      I    63_A     0.409     0    0.018   0.104     0.641  100.000   98.810
LGA    K    64_A      K    64_A     0.157     0    0.055   1.147     6.425  100.000   75.344
LGA    Q    65_A      Q    65_A     0.124     0    0.025   1.216     4.820  100.000   82.646
LGA    L    66_A      L    66_A     0.318     0    0.037   0.083     0.656  100.000   97.619
LGA    Q    67_A      Q    67_A     0.271     0    0.005   0.209     1.126  100.000   94.762
LGA    A    68_A      A    68_A     0.322     0    0.005   0.013     0.479  100.000  100.000
LGA    R    69_A      R    69_A     0.506     0    0.000   0.904     4.061   95.238   76.970
LGA    I    70_A      I    70_A     0.294     0    0.000   1.387     3.737  100.000   84.107
LGA    L    71_A      L    71_A     0.252     0    0.027   1.417     3.548  100.000   82.262
LGA    A    72_A      A    72_A     0.605     0    0.049   0.051     0.743   92.857   92.381
LGA    V    73_A      V    73_A     0.453     0    0.024   0.094     0.736  100.000   95.918
LGA    E    74_A      E    74_A     0.218     0    0.012   0.844     4.137  100.000   81.323
LGA    R    75_A      R    75_A     0.307     0    0.030   1.462     8.563  100.000   59.091
LGA    Y    76_A      Y    76_A     0.378     0    0.036   1.499     8.844  100.000   58.929
LGA    L    77_A      L    77_A     0.207     0    0.046   0.048     0.363  100.000  100.000
LGA    R    78_A      R    78_A     0.184     0    0.044   1.433     7.655  100.000   66.061
LGA    D    79_A      D    79_A     0.338     0    0.067   0.170     1.049  100.000   95.298
LGA    Q    80_A      Q    80_A     0.248     0    0.126   1.003     4.037  100.000   84.339
LGA    Q    81_A      Q    81_A     1.582     0    0.307   0.625     3.147   71.071   69.524

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:       72     288    288  100.00     603    603  100.00                72
SUMMARY(RMSD_GDC):    22.973         22.508                 23.194           67.059   59.083

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)   83   72    4.0     49    0.42    68.056    65.153     9.402

LGA_LOCAL      RMSD:   0.421  Number of atoms:   49  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:  28.292  Number of assigned atoms:   72 
Std_ASGN_ATOMS RMSD:  22.973  Standard rmsd on all 72 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =  -0.511884 * X  +  -0.858999 * Y  +  -0.009750 * Z  +  27.922169
  Y_new =  -0.858627 * X  +   0.511954 * Y  +  -0.025724 * Z  +  20.484062
  Z_new =   0.027088 * X  +  -0.004796 * Y  +  -0.999622 * Z  + 281.315369 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ: -2.108391 -0.027091 -3.136795   [DEG: -120.8019   -1.5522 -179.7251 ]
ZXZ: -0.362292  3.114081  1.746035   [DEG:  -20.7578  178.4237  100.0404 ]
 
# END of job
