
#######################################################
#                                                     #
#                        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   38 (  302),  selected   37 , name one
# Molecule2: number of CA atoms   37 (  291),  selected   37 , name two
# PARAMETERS: input.pdb  -ie  -3  -d:4  -sda  -swap  -ch1:C  -ch2:B  
# FIXED Atom-Atom correspondence
# GDT and LCS analysis 

LCS - RMSD CUTOFF   5.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    37       2_B - 38_B        3.80     3.80
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    33       6_B - 38_B        1.86     4.54
  LCS_AVERAGE:     80.42

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    31       7_B - 37_B        0.45     4.74
  LCS_AVERAGE:     71.51

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:   37
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     A     2_C     A     2_B      3    3   37      0    3    3    3    3    4    4    7    9   10   11   13   14   16   20   23   25   27   31   35 
LCS_GDT     E     3_C     E     3_B      3    3   37      0    3    3    3    3    4    5   16   21   25   29   32   35   35   35   35   36   36   36   36 
LCS_GDT     A     4_C     A     4_B      3    3   37      3    3    3    3    6    6    7   19   30   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     E     5_C     E     5_B      3    3   37      3    3    3    4    6    8   12   18   25   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     Q     6_C     Q     6_B      3   33   37      3    3    3    6   10   17   26   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     E     7_C     E     7_B     31   33   37     23   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     K     8_C     K     8_B     31   33   37     19   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     D     9_C     D     9_B     31   33   37     23   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     Q    10_C     Q    10_B     31   33   37     23   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     L    11_C     L    11_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     R    12_C     R    12_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     T    13_C     T    13_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     Q    14_C     Q    14_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     V    15_C     V    15_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     V    16_C     V    16_B     31   33   37     25   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     R    17_C     R    17_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     L    18_C     L    18_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     Q    19_C     Q    19_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     A    20_C     A    20_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     E    21_C     E    21_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     K    22_C     K    22_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     A    23_C     A    23_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     D    24_C     D    24_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     L    25_C     L    25_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     L    26_C     L    26_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     G    27_C     G    27_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     I    28_C     I    28_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     V    29_C     V    29_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     S    30_C     S    30_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     E    31_C     E    31_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     L    32_C     L    32_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     Q    33_C     Q    33_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     L    34_C     L    34_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     K    35_C     K    35_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     L    36_C     L    36_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     N    37_C     N    37_B     31   33   37     26   31   31   31   31   31   31   31   32   34   34   34   35   35   35   35   36   36   36   36 
LCS_GDT     S    38_C     S    38_B      3   33   37      3    3    3    3    3    4    6    9    9   19   29   32   32   32   34   35   36   36   36   36 
LCS_AVERAGE  LCS_A:  83.98  (  71.51   80.42  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     26     31     31     31     31     31     31     31     32     34     34     34     35     35     35     35     36     36     36     36 
GDT PERCENT_AT  70.27  83.78  83.78  83.78  83.78  83.78  83.78  83.78  86.49  91.89  91.89  91.89  94.59  94.59  94.59  94.59  97.30  97.30  97.30  97.30
GDT RMS_LOCAL    0.38   0.45   0.45   0.45   0.45   0.45   0.45   0.45   1.33   2.39   2.39   2.39   2.84   2.84   2.84   2.70   3.12   3.12   3.12   3.12
GDT RMS_ALL_AT   4.89   4.74   4.74   4.74   4.74   4.74   4.74   4.74   4.50   4.00   4.00   4.00   3.87   3.87   3.87   4.04   3.88   3.88   3.88   3.88

# Checking swapping
#   possible swapping detected:  E     3_C      E     3_B
#   possible swapping detected:  E     7_C      E     7_B
#   possible swapping detected:  D     9_C      D     9_B
#   possible swapping detected:  E    31_C      E    31_B

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    A     2_C      A     2_B    18.315     0    0.394   0.375    19.983    0.000    0.000
LGA    E     3_C      E     3_B    12.771     0    0.637   1.042    14.595    0.000    0.000
LGA    A     4_C      A     4_B     9.860     0    0.595   0.569    11.098    0.119    0.095
LGA    E     5_C      E     5_B    10.679     0    0.606   0.999    12.651    1.071    0.476
LGA    Q     6_C      Q     6_B     7.510     0    0.598   1.297    15.126   14.405    6.931
LGA    E     7_C      E     7_B     0.467     0    0.582   0.962     8.460   84.524   52.011
LGA    K     8_C      K     8_B     0.725     0    0.078   1.110     4.509   95.238   78.307
LGA    D     9_C      D     9_B     0.621     0    0.045   0.176     1.930   90.476   86.012
LGA    Q    10_C      Q    10_B     0.614     0    0.034   0.287     1.799   92.857   88.571
LGA    L    11_C      L    11_B     0.354     0    0.009   0.070     0.801  100.000   96.429
LGA    R    12_C      R    12_B     0.407     0    0.015   0.364     1.987  100.000   88.312
LGA    T    13_C      T    13_B     0.279     0    0.028   0.978     2.466  100.000   89.932
LGA    Q    14_C      Q    14_B     0.399     0    0.014   0.638     3.612  100.000   81.905
LGA    V    15_C      V    15_B     0.517     0    0.015   0.044     0.839   95.238   93.197
LGA    V    16_C      V    16_B     0.601     0    0.029   0.097     0.948   95.238   93.197
LGA    R    17_C      R    17_B     0.301     0    0.020   1.729     7.536  100.000   68.095
LGA    L    18_C      L    18_B     0.268     0    0.022   0.110     0.619  100.000   98.810
LGA    Q    19_C      Q    19_B     0.542     0    0.018   0.193     0.962   92.857   92.593
LGA    A    20_C      A    20_B     0.531     0    0.017   0.018     0.594   90.476   90.476
LGA    E    21_C      E    21_B     0.427     0    0.011   0.108     0.725   97.619   95.767
LGA    K    22_C      K    22_B     0.528     0    0.028   0.074     1.064   92.857   89.524
LGA    A    23_C      A    23_B     0.544     0    0.000   0.010     0.584   95.238   94.286
LGA    D    24_C      D    24_B     0.492     0    0.007   0.201     1.427   97.619   92.917
LGA    L    25_C      L    25_B     0.354     0    0.000   0.025     0.606  100.000   96.429
LGA    L    26_C      L    26_B     0.089     0    0.037   0.038     0.200  100.000  100.000
LGA    G    27_C      G    27_B     0.487     0    0.082   0.082     0.487  100.000  100.000
LGA    I    28_C      I    28_B     0.306     0    0.024   0.084     0.808  100.000   97.619
LGA    V    29_C      V    29_B     0.222     0    0.025   0.059     0.393  100.000  100.000
LGA    S    30_C      S    30_B     0.297     0    0.031   0.104     0.579  100.000   98.413
LGA    E    31_C      E    31_B     0.491     0    0.027   1.099     6.144  100.000   69.735
LGA    L    32_C      L    32_B     0.104     0    0.000   0.039     0.471  100.000  100.000
LGA    Q    33_C      Q    33_B     0.425     0    0.044   1.068     3.300  100.000   88.201
LGA    L    34_C      L    34_B     0.532     0    0.042   0.179     0.984   97.619   94.048
LGA    K    35_C      K    35_B     0.335     0    0.036   0.556     2.581   97.619   92.116
LGA    L    36_C      L    36_B     0.483     0    0.107   0.130     0.786   95.238   92.857
LGA    N    37_C      N    37_B     0.548     0    0.438   0.855     6.772   72.024   53.214
LGA    S    38_C      S    38_B     7.667     0    0.508   0.799    11.280   10.119    6.984

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:       37     148    148  100.00     291    291  100.00                37
SUMMARY(RMSD_GDC):     3.802          3.733                  4.200           81.310   74.796

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)   38   37    4.0     31    0.45    86.486    85.433     5.606

LGA_LOCAL      RMSD:   0.453  Number of atoms:   31  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   4.740  Number of assigned atoms:   37 
Std_ASGN_ATOMS RMSD:   3.802  Standard rmsd on all 37 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =   0.904822 * X  +   0.280511 * Y  +   0.320329 * Z  + -35.889507
  Y_new =   0.411867 * X  +  -0.385793 * Y  +  -0.825548 * Z  +  46.590107
  Z_new =  -0.107995 * X  +   0.878907 * Y  +  -0.464607 * Z  + -38.589664 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ:  0.427162  0.108206  2.057076   [DEG:   24.4746    6.1997  117.8618 ]
ZXZ:  0.370136  2.053987 -0.122261   [DEG:   21.2072  117.6848   -7.0051 ]
 
# END of job
