
#######################################################
#                                                     #
#                        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        4.22    27.16
  LCS_AVERAGE:     61.42

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    49      33_A - 81_A        0.53    27.93
  LCS_AVERAGE:     56.52

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    49      33_A - 81_A        0.53    27.93
  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     13   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     S     3_A     S     3_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     L     4_A     L     4_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     I     5_A     I     5_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     E     6_A     E     6_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     E     7_A     E     7_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     L     8_A     L     8_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     I     9_A     I     9_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     R    10_A     R    10_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     R    11_A     R    11_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     S    12_A     S    12_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     E    13_A     E    13_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     E    14_A     E    14_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     Q    15_A     Q    15_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     Q    16_A     Q    16_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     R    17_A     R    17_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     R    18_A     R    18_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     N    19_A     N    19_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     E    20_A     E    20_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     E    21_A     E    21_A     23   23   24     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24 
LCS_GDT     A    22_A     A    22_A     23   23   52     21   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   24   35   47 
LCS_GDT     L    23_A     L    23_A     23   23   52     20   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   23   34   45   51 
LCS_GDT     R    24_A     R    24_A     23   23   52     21   23   23   23   23   23   23   23   23   23   23   23   23   28   35   46   50   50   50   51 
LCS_GDT     Q    33_A     Q    33_A     49   49   52     30   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    34_A     L    34_A     49   49   52     19   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    35_A     L    35_A     49   49   52     30   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     S    36_A     S    36_A     49   49   52     30   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     G    37_A     G    37_A     49   49   52     30   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     I    38_A     I    38_A     49   49   52     30   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     V    39_A     V    39_A     49   49   52     30   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    40_A     Q    40_A     49   49   52     25   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    41_A     Q    41_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    42_A     Q    42_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     N    43_A     N    43_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     N    44_A     N    44_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    45_A     L    45_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    46_A     L    46_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     R    47_A     R    47_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     A    48_A     A    48_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     I    49_A     I    49_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     E    50_A     E    50_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     A    51_A     A    51_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    52_A     Q    52_A     49   49   52     31   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    53_A     Q    53_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     H    54_A     H    54_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    55_A     L    55_A     49   49   52     31   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    56_A     L    56_A     49   49   52     31   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    57_A     Q    57_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    58_A     L    58_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     T    59_A     T    59_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     V    60_A     V    60_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     W    61_A     W    61_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     G    62_A     G    62_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     I    63_A     I    63_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     K    64_A     K    64_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    65_A     Q    65_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    66_A     L    66_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    67_A     Q    67_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     A    68_A     A    68_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     R    69_A     R    69_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     I    70_A     I    70_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    71_A     L    71_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     A    72_A     A    72_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     V    73_A     V    73_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     E    74_A     E    74_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     R    75_A     R    75_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Y    76_A     Y    76_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     L    77_A     L    77_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     R    78_A     R    78_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     D    79_A     D    79_A     49   49   52     31   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    80_A     Q    80_A     49   49   52     32   48   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
LCS_GDT     Q    81_A     Q    81_A     49   49   52      3   11   49   49   49   49   49   49   49   49   49   49   49   49   49   49   50   50   50   51 
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     32     48     49     49     49     49     49     49     49     49     49     49     49     49     49     49     50     50     50     51 
GDT PERCENT_AT  44.44  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  68.06  68.06  69.44  69.44  69.44  70.83
GDT RMS_LOCAL    0.34   0.50   0.53   0.53   0.53   0.53   0.53   0.53   0.53   0.53   0.53   0.53   0.53   0.53   0.53   0.53   2.56   2.56   2.56   3.43
GDT RMS_ALL_AT  27.99  27.94  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.93  27.56  27.56  27.56  27.37

# Checking swapping
#   possible swapping detected:  E     7_A      E     7_A
#   possible swapping detected:  E    13_A      E    13_A
#   possible swapping detected:  E    14_A      E    14_A
#   possible swapping detected:  E    21_A      E    21_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    78.040     0    0.591   1.403    79.090    0.000    0.000
LGA    S     3_A      S     3_A    74.384     0    0.032   0.596    76.322    0.000    0.000
LGA    L     4_A      L     4_A    69.953     0    0.027   0.066    72.183    0.000    0.000
LGA    I     5_A      I     5_A    68.101     0    0.051   0.119    73.932    0.000    0.000
LGA    E     6_A      E     6_A    66.361     0    0.074   0.876    72.464    0.000    0.000
LGA    E     7_A      E     7_A    62.222     0    0.040   1.309    64.369    0.000    0.000
LGA    L     8_A      L     8_A    58.548     0    0.036   0.051    63.201    0.000    0.000
LGA    I     9_A      I     9_A    57.065     0    0.020   0.125    62.892    0.000    0.000
LGA    R    10_A      R    10_A    54.824     0    0.019   0.702    65.835    0.000    0.000
LGA    R    11_A      R    11_A    50.039     0    0.027   1.240    52.986    0.000    0.000
LGA    S    12_A      S    12_A    47.418     0    0.065   0.697    49.113    0.000    0.000
LGA    E    13_A      E    13_A    46.486     0    0.026   1.158    50.761    0.000    0.000
LGA    E    14_A      E    14_A    42.998     0    0.008   1.182    46.020    0.000    0.000
LGA    Q    15_A      Q    15_A    38.261     0    0.055   1.422    40.522    0.000    0.000
LGA    Q    16_A      Q    16_A    37.019     0    0.012   1.529    40.291    0.000    0.000
LGA    R    17_A      R    17_A    35.741     0    0.000   1.016    46.858    0.000    0.000
LGA    R    18_A      R    18_A    30.914     0    0.004   1.135    36.705    0.000    0.000
LGA    N    19_A      N    19_A    27.460     0    0.042   0.067    31.868    0.000    0.000
LGA    E    20_A      E    20_A    27.007     0    0.025   0.949    33.584    0.000    0.000
LGA    E    21_A      E    21_A    25.581     0    0.030   1.012    29.356    0.000    0.000
LGA    A    22_A      A    22_A    19.836     0    0.057   0.058    22.290    0.000    0.000
LGA    L    23_A      L    23_A    17.754     0    0.083   1.360    20.356    0.000    0.000
LGA    R    24_A      R    24_A    18.675     0    0.223   1.136    26.891    0.000    0.000
LGA    Q    33_A      Q    33_A     0.555     0    0.078   1.134     4.491   90.595   73.069
LGA    L    34_A      L    34_A     0.839     0    0.053   0.084     2.050   90.476   83.869
LGA    L    35_A      L    35_A     0.865     0    0.019   0.482     2.546   90.476   82.917
LGA    S    36_A      S    36_A     0.707     0    0.040   0.053     0.764   90.476   90.476
LGA    G    37_A      G    37_A     0.454     0    0.088   0.088     0.499  100.000  100.000
LGA    I    38_A      I    38_A     0.501     0    0.023   0.059     1.014   92.857   90.536
LGA    V    39_A      V    39_A     0.730     0    0.017   0.051     0.992   90.476   90.476
LGA    Q    40_A      Q    40_A     0.726     0    0.000   0.965     3.712   90.476   80.317
LGA    Q    41_A      Q    41_A     0.337     0    0.036   1.403     4.779  100.000   75.926
LGA    Q    42_A      Q    42_A     0.351     0    0.060   0.240     1.705  100.000   90.741
LGA    N    43_A      N    43_A     0.272     0    0.007   1.332     3.819  100.000   82.262
LGA    N    44_A      N    44_A     0.136     0    0.020   0.090     0.706  100.000   96.429
LGA    L    45_A      L    45_A     0.112     0    0.000   0.199     0.610  100.000   97.619
LGA    L    46_A      L    46_A     0.133     0    0.000   1.399     3.740  100.000   83.155
LGA    R    47_A      R    47_A     0.171     0    0.000   0.239     0.801  100.000   98.268
LGA    A    48_A      A    48_A     0.318     0    0.025   0.032     0.478  100.000  100.000
LGA    I    49_A      I    49_A     0.271     0    0.047   0.091     0.706  100.000   97.619
LGA    E    50_A      E    50_A     0.198     0    0.018   0.124     1.059   97.619   94.762
LGA    A    51_A      A    51_A     0.564     0    0.016   0.017     0.742   92.857   92.381
LGA    Q    52_A      Q    52_A     0.747     0    0.026   0.207     1.500   90.476   86.508
LGA    Q    53_A      Q    53_A     0.681     0    0.017   1.557     5.543   90.476   67.937
LGA    H    54_A      H    54_A     0.670     0    0.021   1.140     2.342   90.476   82.667
LGA    L    55_A      L    55_A     0.852     0    0.011   1.412     4.130   90.476   76.250
LGA    L    56_A      L    56_A     0.720     0    0.013   1.377     3.037   92.857   82.262
LGA    Q    57_A      Q    57_A     0.360     0    0.055   1.172     4.644   97.619   80.265
LGA    L    58_A      L    58_A     0.398     0    0.018   0.103     0.918  100.000   95.238
LGA    T    59_A      T    59_A     0.528     0    0.067   1.116     2.714   97.619   87.279
LGA    V    60_A      V    60_A     0.470     0    0.018   0.051     0.806  100.000   95.918
LGA    W    61_A      W    61_A     0.342     0    0.061   0.179     0.978  100.000   93.197
LGA    G    62_A      G    62_A     0.372     0    0.073   0.073     0.372  100.000  100.000
LGA    I    63_A      I    63_A     0.298     0    0.024   0.094     0.350  100.000  100.000
LGA    K    64_A      K    64_A     0.267     0    0.036   1.143     6.868  100.000   72.646
LGA    Q    65_A      Q    65_A     0.193     0    0.034   1.082     4.384  100.000   80.423
LGA    L    66_A      L    66_A     0.104     0    0.012   0.070     0.297  100.000  100.000
LGA    Q    67_A      Q    67_A     0.305     0    0.018   0.038     0.978  100.000   94.709
LGA    A    68_A      A    68_A     0.311     0    0.019   0.020     0.378  100.000  100.000
LGA    R    69_A      R    69_A     0.289     0    0.009   1.046     5.059  100.000   84.502
LGA    I    70_A      I    70_A     0.383     0    0.028   1.377     3.815  100.000   82.917
LGA    L    71_A      L    71_A     0.374     0    0.015   1.416     3.200  100.000   83.095
LGA    A    72_A      A    72_A     0.421     0    0.026   0.031     0.553   97.619   98.095
LGA    V    73_A      V    73_A     0.497     0    0.011   0.057     0.622   95.238   95.918
LGA    E    74_A      E    74_A     0.620     0    0.006   0.965     3.978   90.476   72.540
LGA    R    75_A      R    75_A     0.631     0    0.043   1.219     4.884   92.857   78.268
LGA    Y    76_A      Y    76_A     0.552     0    0.030   0.112     0.566   90.476   94.444
LGA    L    77_A      L    77_A     0.655     0    0.021   0.044     0.788   90.476   90.476
LGA    R    78_A      R    78_A     0.609     0    0.000   1.233     5.057   90.476   74.502
LGA    D    79_A      D    79_A     0.654     0    0.023   0.071     1.180   90.476   87.083
LGA    Q    80_A      Q    80_A     0.528     0    0.101   0.201     0.897   92.857   91.534
LGA    Q    81_A      Q    81_A     1.279     0    0.337   0.373     2.603   75.476   77.831

# 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):    23.160         22.715                 23.290           65.038   59.824

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)   83   72    4.0     49    0.53    67.708    65.099     7.750

LGA_LOCAL      RMSD:   0.532  Number of atoms:   49  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:  27.928  Number of assigned atoms:   72 
Std_ASGN_ATOMS RMSD:  23.160  Standard rmsd on all 72 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =   0.144902 * X  +  -0.985039 * Y  +   0.093283 * Z  +  14.577174
  Y_new =  -0.579675 * X  +  -0.008110 * Y  +   0.814807 * Z  +   4.180218
  Z_new =  -0.801860 * X  +  -0.172141 * Y  +  -0.572178 * Z  + 142.804169 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ: -1.325844  0.930402 -2.849354   [DEG:  -75.9653   53.3081 -163.2560 ]
ZXZ:  3.027604  2.179955 -1.782264   [DEG:  173.4690  124.9022 -102.1162 ]
 
# END of job
