
#######################################################
#                                                     #
#                        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   53 (  410),  selected   49 , name one
# Molecule2: number of CA atoms   49 (  370),  selected   49 , name two
# PARAMETERS: input.pdb  -ie  -3  -d:4  -sda  -swap  -ch1:F  -ch2:F  
# FIXED Atom-Atom correspondence
# GDT and LCS analysis 

LCS - RMSD CUTOFF   5.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    49       1_F - 49_F        1.18     1.18
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   2.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    49       1_F - 49_F        1.18     1.18
  LCS_AVERAGE:    100.00

LCS - RMSD CUTOFF   1.00      length       segment         l_RMS    g_RMS
  LONGEST_CONTINUOUS_SEGMENT:    48       2_F - 49_F        0.93     1.20
  LCS_AVERAGE:     96.21

LCS_GDT    MOLECULE-1    MOLECULE-2     LCS_DETAILS     GDT_DETAILS                                                    TOTAL NUMBER OF RESIDUE PAIRS:   49
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     M     1_F     M     1_F      6   49   49      3    6   11   16   24   44   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     G     2_F     G     2_F     48   49   49      3   13   33   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     K     3_F     K     3_F     48   49   49      6   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     I     4_F     I     4_F     48   49   49     27   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     K     5_F     K     5_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     R     6_F     R     6_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     F     7_F     F     7_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     F     8_F     F     8_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     A     9_F     A     9_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     K    10_F     K    10_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     D    11_F     D    11_F     48   49   49      6   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     M    12_F     M    12_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     R    13_F     R    13_F     48   49   49     27   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     A    14_F     A    14_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     A    15_F     A    15_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     L    16_F     L    16_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     A    17_F     A    17_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     Q    18_F     Q    18_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     V    19_F     V    19_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     K    20_F     K    20_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     D    21_F     D    21_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     T    22_F     T    22_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     L    23_F     L    23_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     G    24_F     G    24_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     S    25_F     S    25_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     D    26_F     D    26_F     48   49   49      5   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     A    27_F     A    27_F     48   49   49      9   40   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     V    28_F     V    28_F     48   49   49     27   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     I    29_F     I    29_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     M    30_F     M    30_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     S    31_F     S    31_F     48   49   49      9   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     N    32_F     N    32_F     48   49   49      4   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     K    33_F     K    33_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     K    34_F     K    34_F     48   49   49      4    6   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     V    35_F     V    35_F     48   49   49      4   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     N    36_F     N    36_F     48   49   49     26   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     G    37_F     G    37_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     G    38_F     G    38_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     I    39_F     I    39_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     E    40_F     E    40_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     I    41_F     I    41_F     48   49   49     28   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     V    42_F     V    42_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     A    43_F     A    43_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     A    44_F     A    44_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     V    45_F     V    45_F     48   49   49     30   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     L    46_F     L    46_F     48   49   49     18   42   45   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     E    47_F     E    47_F     48   49   49      3   13   38   46   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     H    48_F     H    48_F     48   49   49      3    3   39   45   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_GDT     H    49_F     H    49_F     48   49   49      0    9   45   45   47   48   48   49   49   49   49   49   49   49   49   49   49   49   49   49 
LCS_AVERAGE  LCS_A:  98.74  (  96.21  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     30     42     45     46     47     48     48     49     49     49     49     49     49     49     49     49     49     49     49     49 
GDT PERCENT_AT  61.22  85.71  91.84  93.88  95.92  97.96  97.96 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00 100.00
GDT RMS_LOCAL    0.34   0.52   0.61   0.80   0.83   0.93   0.93   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18
GDT RMS_ALL_AT   1.30   1.26   1.30   1.20   1.22   1.20   1.20   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18   1.18

# Checking swapping
#   possible swapping detected:  F     7_F      F     7_F
#   possible swapping detected:  D    11_F      D    11_F
#   possible swapping detected:  D    21_F      D    21_F
#   possible swapping detected:  E    40_F      E    40_F
#   possible swapping detected:  E    47_F      E    47_F

#      Molecule1      Molecule2  DISTANCE    Mis    MC     All    Dist_max   GDC_mc  GDC_all
LGA    M     1_F      M     1_F     4.948     0    0.116   0.935     7.389   35.833   25.655
LGA    G     2_F      G     2_F     2.496     0    0.107   0.107     3.513   59.524   59.524
LGA    K     3_F      K     3_F     0.764     0    0.157   1.052     5.695   85.952   67.831
LGA    I     4_F      I     4_F     0.653     0    0.071   0.123     1.264   88.214   87.083
LGA    K     5_F      K     5_F     0.436     0    0.035   0.987     3.173  100.000   82.540
LGA    R     6_F      R     6_F     0.745     0    0.020   1.276     6.190   90.476   75.238
LGA    F     7_F      F     7_F     0.638     0    0.018   0.083     0.784   90.476   91.342
LGA    F     8_F      F     8_F     0.556     0    0.015   1.290     6.960   90.476   61.299
LGA    A     9_F      A     9_F     0.364     0    0.038   0.056     0.493  100.000  100.000
LGA    K    10_F      K    10_F     0.437     0    0.027   1.049     4.971   97.619   79.206
LGA    D    11_F      D    11_F     1.100     0    0.088   0.996     3.116   90.595   78.869
LGA    M    12_F      M    12_F     0.410     0    0.023   1.184     4.487   97.619   84.167
LGA    R    13_F      R    13_F     0.599     0    0.053   1.561     8.182   92.857   59.913
LGA    A    14_F      A    14_F     0.469     0    0.013   0.030     0.511  100.000   98.095
LGA    A    15_F      A    15_F     0.434     0    0.053   0.059     0.532   97.619   96.190
LGA    L    16_F      L    16_F     0.429     0    0.016   1.111     2.524   95.238   86.667
LGA    A    17_F      A    17_F     0.779     0    0.050   0.056     0.881   90.476   90.476
LGA    Q    18_F      Q    18_F     0.838     0    0.035   0.154     1.082   90.476   89.471
LGA    V    19_F      V    19_F     0.609     0    0.034   0.092     0.642   90.476   91.837
LGA    K    20_F      K    20_F     0.359     0    0.024   0.967     4.140  100.000   85.026
LGA    D    21_F      D    21_F     0.563     0    0.021   0.526     1.677   90.476   88.274
LGA    T    22_F      T    22_F     0.647     0    0.163   1.130     2.445   90.476   84.286
LGA    L    23_F      L    23_F     0.673     0    0.160   1.110     2.810   90.476   84.107
LGA    G    24_F      G    24_F     0.699     0    0.054   0.054     0.894   95.238   95.238
LGA    S    25_F      S    25_F     0.376     0    0.058   0.172     0.884   97.619   95.238
LGA    D    26_F      D    26_F     0.693     0    0.498   0.932     4.665   92.976   72.262
LGA    A    27_F      A    27_F     1.445     0    0.210   0.276     2.003   75.119   76.381
LGA    V    28_F      V    28_F     0.957     0    0.037   0.082     1.121   90.476   87.891
LGA    I    29_F      I    29_F     0.694     0    0.013   0.628     2.750   90.476   86.310
LGA    M    30_F      M    30_F     0.777     0    0.047   0.783     2.956   90.476   85.179
LGA    S    31_F      S    31_F     0.723     0    0.040   0.547     2.388   90.476   84.683
LGA    N    32_F      N    32_F     1.078     0    0.503   0.807     3.082   75.833   78.631
LGA    K    33_F      K    33_F     0.476     0    0.056   0.909     3.188   92.857   79.577
LGA    K    34_F      K    34_F     1.202     0    0.098   0.759     3.126   83.690   72.487
LGA    V    35_F      V    35_F     1.022     0    0.039   1.210     3.228   85.952   78.435
LGA    N    36_F      N    36_F     0.565     0    0.078   1.142     4.996   92.857   74.167
LGA    G    37_F      G    37_F     0.449     0    0.219   0.219     0.784   97.619   97.619
LGA    G    38_F      G    38_F     0.532     0    0.088   0.088     0.573   95.238   95.238
LGA    I    39_F      I    39_F     0.218     0    0.046   0.175     0.793  100.000   98.810
LGA    E    40_F      E    40_F     0.472     0    0.096   0.556     1.636   92.976   88.624
LGA    I    41_F      I    41_F     0.812     0    0.037   1.298     3.586   90.476   81.190
LGA    V    42_F      V    42_F     0.357     0    0.036   1.110     2.662   95.238   86.122
LGA    A    43_F      A    43_F     0.641     0    0.061   0.065     0.746   92.857   92.381
LGA    A    44_F      A    44_F     0.704     0    0.020   0.030     0.811   90.476   90.476
LGA    V    45_F      V    45_F     0.535     0    0.022   1.007     2.857   95.238   85.918
LGA    L    46_F      L    46_F     0.563     0    0.605   1.065     3.774   80.476   68.393
LGA    E    47_F      E    47_F     1.913     0    0.370   0.847     5.613   65.595   52.381
LGA    H    48_F      H    48_F     2.707     0    0.297   0.951    11.125   63.214   29.048
LGA    H    49_F      H    49_F     2.333     0    0.138   1.017     5.292   58.929   52.476

# RMSD_GDC results:       CA      MC common percent     ALL common percent   GDC_mc  GDC_all
NUMBER_OF_ATOMS_AA:       49     196    196  100.00     370    370  100.00                49
SUMMARY(RMSD_GDC):     1.180          1.241                  2.352           88.321   80.250

#CA            N1   N2   DIST      N    RMSD    GDT_TS    LGA_S3     LGA_Q 
SUMMARY(GDT)   53   49    4.0     49    1.18    94.898    97.324     3.828

LGA_LOCAL      RMSD:   1.180  Number of atoms:   49  under DIST:   4.00
LGA_ASGN_ATOMS RMSD:   1.180  Number of assigned atoms:   49 
Std_ASGN_ATOMS RMSD:   1.180  Standard rmsd on all 49 assigned CA atoms 

Unitary ROTATION matrix and the SHIFT vector superimpose molecules  (1=>2)
  X_new =   0.822189 * X  +   0.449534 * Y  +   0.349177 * Z  +  55.160946
  Y_new =  -0.295558 * X  +   0.861412 * Y  +  -0.413056 * Z  + -79.186333
  Z_new =  -0.486468 * X  +   0.236408 * Y  +   0.841106 * Z  +  -5.040217 

Euler angles from the ROTATION matrix. Conventions XYZ and ZXZ:
           Phi     Theta       Psi   [DEG:       Phi     Theta       Psi ]
XYZ: -0.345092  0.508043  0.273999   [DEG:  -19.7723   29.1087   15.6990 ]
ZXZ:  0.701788  0.571471 -1.118436   [DEG:   40.2095   32.7429  -64.0817 ]
 
# END of job
