
#######################################################
#                                                     #
#                        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   82 (  677),  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:    72       2_A - 81_A        1.09     1.09
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    72       2_A - 81_A        1.09     1.09
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    70       2_A - 79_A        0.97     1.10
  LONGEST_CONTINUOUS_SEGMENT:    70       3_A - 80_A        1.00     1.09
  LCS_AVERAGE:     96.97

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     70   72   72     18   56   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     S     3_A     S     3_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L     4_A     L     4_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     I     5_A     I     5_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E     6_A     E     6_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E     7_A     E     7_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L     8_A     L     8_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     I     9_A     I     9_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    10_A     R    10_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    11_A     R    11_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     S    12_A     S    12_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E    13_A     E    13_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E    14_A     E    14_A     70   72   72     33   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    15_A     Q    15_A     70   72   72     32   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    16_A     Q    16_A     70   72   72     18   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    17_A     R    17_A     70   72   72     24   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    18_A     R    18_A     70   72   72     16   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     N    19_A     N    19_A     70   72   72     16   55   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E    20_A     E    20_A     70   72   72     12   41   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E    21_A     E    21_A     70   72   72     12   45   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     A    22_A     A    22_A     70   72   72     12   35   59   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    23_A     L    23_A     70   72   72     12   27   48   64   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    24_A     R    24_A     70   72   72     12   35   59   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    33_A     Q    33_A     70   72   72      7   32   59   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    34_A     L    34_A     70   72   72     13   55   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    35_A     L    35_A     70   72   72     18   55   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     S    36_A     S    36_A     70   72   72     19   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     G    37_A     G    37_A     70   72   72     19   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     I    38_A     I    38_A     70   72   72     19   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     V    39_A     V    39_A     70   72   72     19   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    40_A     Q    40_A     70   72   72     16   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    41_A     Q    41_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    42_A     Q    42_A     70   72   72     16   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     N    43_A     N    43_A     70   72   72     33   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     N    44_A     N    44_A     70   72   72     33   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    45_A     L    45_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    46_A     L    46_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    47_A     R    47_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     A    48_A     A    48_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     I    49_A     I    49_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E    50_A     E    50_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     A    51_A     A    51_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    52_A     Q    52_A     70   72   72     31   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    53_A     Q    53_A     70   72   72     31   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     H    54_A     H    54_A     70   72   72     31   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    55_A     L    55_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    56_A     L    56_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    57_A     Q    57_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    58_A     L    58_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     T    59_A     T    59_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     V    60_A     V    60_A     70   72   72     32   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     W    61_A     W    61_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     G    62_A     G    62_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     I    63_A     I    63_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     K    64_A     K    64_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    65_A     Q    65_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    66_A     L    66_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    67_A     Q    67_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     A    68_A     A    68_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    69_A     R    69_A     70   72   72     32   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     I    70_A     I    70_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    71_A     L    71_A     70   72   72     34   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     A    72_A     A    72_A     70   72   72     32   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     V    73_A     V    73_A     70   72   72     31   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     E    74_A     E    74_A     70   72   72     31   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    75_A     R    75_A     70   72   72     32   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Y    76_A     Y    76_A     70   72   72     31   57   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     L    77_A     L    77_A     70   72   72     20   43   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     R    78_A     R    78_A     70   72   72     18   40   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     D    79_A     D    79_A     70   72   72     32   56   65   69   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    80_A     Q    80_A     70   72   72      3   31   52   67   71   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_GDT     Q    81_A     Q    81_A     57   72   72      3    3    3   52   59   72   72   72   72   72   72   72   72   72   72   72   72   72   72   72 
LCS_AVERAGE  LCS_A:  98.99  (  96.97  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     34     57     65     69     71     72     72     72     72     72     72     72     72     72     72     72     72     72     72     72 
GDT PERCENT_AT  47.22  79.17  90.28  95.83  98.61 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00
GDT RMS_LOCAL    0.35   0.60   0.80   0.93   1.00   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09
GDT RMS_ALL_AT   1.33   1.20   1.12   1.10   1.10   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09   1.09

# Checking swapping
#   possible swapping detected:  E     7_A      E     7_A
#   possible swapping detected:  E    14_A      E    14_A
#   possible swapping detected:  E    74_A      E    74_A

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    T     2_A      T     2_A     1.469     0    0.518   1.368     5.347   81.429   62.721
LGA    S     3_A      S     3_A     0.919     0    0.089   0.698     2.774   88.214   83.413
LGA    L     4_A      L     4_A     0.606     0    0.034   1.431     3.699   92.857   77.500
LGA    I     5_A      I     5_A     0.592     0    0.043   0.201     0.848   90.476   90.476
LGA    E     6_A      E     6_A     1.162     0    0.068   0.119     1.621   83.690   81.481
LGA    E     7_A      E     7_A     1.169     0    0.044   0.259     1.191   81.429   82.434
LGA    L     8_A      L     8_A     0.805     0    0.049   0.045     0.876   90.476   90.476
LGA    I     9_A      I     9_A     1.049     0    0.017   0.090     1.235   83.690   84.821
LGA    R    10_A      R    10_A     1.232     0    0.068   1.333     6.311   81.429   66.190
LGA    R    11_A      R    11_A     0.818     0    0.036   1.281     4.971   90.476   71.212
LGA    S    12_A      S    12_A     0.711     0    0.067   0.100     0.910   90.476   90.476
LGA    E    13_A      E    13_A     1.320     0    0.050   0.951     2.577   81.429   74.021
LGA    E    14_A      E    14_A     1.090     0    0.030   0.330     1.904   85.952   79.630
LGA    Q    15_A      Q    15_A     0.456     0    0.052   0.252     0.775   95.238   95.767
LGA    Q    16_A      Q    16_A     0.994     0    0.035   1.351     3.229   90.476   77.354
LGA    R    17_A      R    17_A     0.519     0    0.030   1.297     5.885   95.238   74.113
LGA    R    18_A      R    18_A     0.578     0    0.030   1.038     3.848   90.595   76.494
LGA    N    19_A      N    19_A     1.062     0    0.055   0.047     1.671   81.548   84.881
LGA    E    20_A      E    20_A     1.492     0    0.013   0.134     2.080   77.143   74.815
LGA    E    21_A      E    21_A     1.461     0    0.010   0.983     3.275   75.119   74.180
LGA    A    22_A      A    22_A     2.028     0    0.022   0.026     2.638   64.881   66.476
LGA    L    23_A      L    23_A     2.542     0    0.092   0.195     3.508   57.262   54.643
LGA    R    24_A      R    24_A     2.080     0    0.272   1.832    11.666   64.762   35.325
LGA    Q    33_A      Q    33_A     2.143     0    0.090   1.111     3.599   70.952   62.646
LGA    L    34_A      L    34_A     1.301     0    0.040   0.112     1.949   81.548   78.274
LGA    L    35_A      L    35_A     1.366     0    0.032   0.492     1.795   81.429   77.143
LGA    S    36_A      S    36_A     0.733     0    0.000   0.035     1.011   90.476   88.968
LGA    G    37_A      G    37_A     0.723     0    0.110   0.110     0.745   95.238   95.238
LGA    I    38_A      I    38_A     0.496     0    0.269   1.367     3.248   88.452   77.976
LGA    V    39_A      V    39_A     0.573     0    0.049   0.133     0.702   90.476   93.197
LGA    Q    40_A      Q    40_A     0.640     0    0.032   0.764     2.536   90.476   81.958
LGA    Q    41_A      Q    41_A     0.715     0    0.047   0.814     2.718   90.476   82.751
LGA    Q    42_A      Q    42_A     0.981     0    0.088   0.787     3.323   90.476   79.101
LGA    N    43_A      N    43_A     0.619     0    0.043   1.326     3.270   90.476   78.155
LGA    N    44_A      N    44_A     0.720     0    0.034   0.073     1.055   90.476   89.345
LGA    L    45_A      L    45_A     0.948     0    0.031   0.190     1.671   88.214   83.750
LGA    L    46_A      L    46_A     0.834     0    0.048   1.409     3.556   90.476   79.167
LGA    R    47_A      R    47_A     0.572     0    0.032   1.539     7.032   90.476   67.056
LGA    A    48_A      A    48_A     0.841     0    0.023   0.024     0.938   90.476   90.476
LGA    I    49_A      I    49_A     0.897     0    0.047   0.119     1.406   90.476   88.214
LGA    E    50_A      E    50_A     0.676     0    0.060   0.177     0.820   90.476   94.709
LGA    A    51_A      A    51_A     0.836     0    0.036   0.030     0.903   90.476   90.476
LGA    Q    52_A      Q    52_A     1.073     0    0.061   0.455     2.117   85.952   79.683
LGA    Q    53_A      Q    53_A     1.000     0    0.048   1.151     4.175   88.214   75.820
LGA    H    54_A      H    54_A     0.882     0    0.036   1.154     2.806   90.476   82.810
LGA    L    55_A      L    55_A     0.758     0    0.020   1.330     3.252   90.476   78.036
LGA    L    56_A      L    56_A     0.801     0    0.008   1.379     2.904   90.476   81.012
LGA    Q    57_A      Q    57_A     0.729     0    0.020   0.545     1.722   90.476   87.513
LGA    L    58_A      L    58_A     0.339     0    0.044   0.157     0.708   97.619   97.619
LGA    T    59_A      T    59_A     0.278     0    0.047   0.117     0.509  100.000   98.639
LGA    V    60_A      V    60_A     0.561     0    0.026   0.044     0.885   95.238   93.197
LGA    W    61_A      W    61_A     0.299     0    0.051   1.325     8.858  100.000   53.299
LGA    G    62_A      G    62_A     0.373     0    0.039   0.039     0.373  100.000  100.000
LGA    I    63_A      I    63_A     0.375     0    0.043   0.064     0.423  100.000  100.000
LGA    K    64_A      K    64_A     0.253     0    0.049   1.133     6.464  100.000   73.069
LGA    Q    65_A      Q    65_A     0.267     0    0.028   0.842     3.549  100.000   85.026
LGA    L    66_A      L    66_A     0.274     0    0.034   1.035     2.333  100.000   90.000
LGA    Q    67_A      Q    67_A     0.414     0    0.000   0.054     1.087  100.000   93.704
LGA    A    68_A      A    68_A     0.384     0    0.031   0.027     0.460  100.000  100.000
LGA    R    69_A      R    69_A     0.472     0    0.033   0.994     4.873  100.000   75.498
LGA    I    70_A      I    70_A     0.302     0    0.051   1.354     3.731  100.000   84.107
LGA    L    71_A      L    71_A     0.420     0    0.000   1.414     3.000  100.000   85.893
LGA    A    72_A      A    72_A     0.360     0    0.029   0.034     0.472  100.000  100.000
LGA    V    73_A      V    73_A     0.633     0    0.070   0.093     0.985   90.476   90.476
LGA    E    74_A      E    74_A     0.892     0    0.000   0.712     2.619   88.214   77.196
LGA    R    75_A      R    75_A     0.708     0    0.051   0.942     2.239   90.476   87.532
LGA    Y    76_A      Y    76_A     0.943     0    0.075   1.293     9.890   85.952   49.206
LGA    L    77_A      L    77_A     1.491     0    0.000   0.045     2.120   77.143   73.988
LGA    R    78_A      R    78_A     1.534     0    0.057   1.327     6.430   81.548   57.316
LGA    D    79_A      D    79_A     0.834     0    0.009   0.061     2.784   92.857   78.869
LGA    Q    80_A      Q    80_A     2.194     0    0.069   0.287     5.720   67.024   46.296
LGA    Q    81_A      Q    81_A     3.573     0    0.435   0.870     6.981   34.643   33.545

# 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):     1.088          1.172                  2.257           87.966   79.678

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)   82   72    4.0     72    1.09    93.750    97.247     6.058

LGA_LOCAL      RMSD:   1.088  Number of atoms:   72  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   1.088  Number of assigned atoms:   72 
Std_ASGN_ATOMS RMSD:   1.088  Standard rmsd on all 72 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =  -0.052351 * X  +   0.979790 * Y  +  -0.193058 * Z  + -121.896072
  Y_new =   0.996899 * X  +   0.039902 * Y  +  -0.067824 * Z  + -147.716690
  Z_new =  -0.058750 * X  +  -0.196010 * Y  +  -0.978840 * Z  + 264.474915 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ:  1.623262  0.058784 -2.943959   [DEG:   93.0061    3.3680 -168.6765 ]
ZXZ: -1.232952  2.935512 -2.850385   [DEG:  -70.6430  168.1924 -163.3150 ]
 
# END of job
