NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
469568 1ah9 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1ah9


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        74
    _Stereo_assign_list.Swap_count           10
    _Stereo_assign_list.Swap_percentage      13.5
    _Stereo_assign_list.Deassign_count       9
    _Stereo_assign_list.Deassign_percentage  12.2
    _Stereo_assign_list.Model_count          19
    _Stereo_assign_list.Total_e_low_states   8.978
    _Stereo_assign_list.Total_e_high_states  143.841
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1  3 GLU QB 71 no   52.6  98.5  0.045  0.046 0.001  3  0 no  0.076  0  0 
       1  4 ASP QB 70 no   73.7  94.7  0.303  0.320 0.017  3  0 no  0.230  0  0 
       1  5 ASN QD 73 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  6 ILE QG 44 no  100.0   0.0  0.000  0.040 0.040  6  0 no  0.193  0  0 
       1  7 GLU QB 48 no  100.0  95.7  0.403  0.421 0.018  6  1 no  0.189  0  0 
       1  7 GLU QG 26 no   52.6  77.9  0.282  0.362 0.080  9  1 no  0.760  0 15 
       1  8 MET QB 62 no  100.0   0.0  0.000  0.001 0.001  4  0 no  0.091  0  0 
       1  8 MET QG 12 no   84.2   0.0  0.000  0.082 0.082 16  4 no  0.321  0  0 
       1  9 GLN QB 34 no  100.0   0.9  0.001  0.070 0.069  8  0 no  0.326  0  0 
       1  9 GLN QE 69 no   57.9 100.0  0.332  0.332 0.000  3  0 no  0.031  0  0 
       1 10 GLY QA 50 yes 100.0  99.9  1.409  1.410 0.001  6  2 no  0.069  0  0 
       1 12 VAL QG  1 no  100.0  93.7  3.038  3.244 0.206 31  9 no  0.000  0  0 
       1 13 LEU QD 47 yes  89.5  94.0  0.662  0.705 0.042  6  1 no  0.666  0  2 
       1 14 GLU QB 43 no  100.0  98.2  1.243  1.266 0.023  6  0 no  0.198  0  0 
       1 14 GLU QG 28 no   26.3  62.2  0.115  0.185 0.070  9  2 no  0.117  0  0 
       1 16 LEU QB 35 no  100.0  80.5  0.319  0.396 0.077  8  5 no  0.551  0  3 
       1 16 LEU QD 10 no   47.4   8.9  0.125  1.409 1.284 18 10 yes 1.587 10 21 
       1 17 PRO QB 52 no   15.8   0.0  0.000  0.154 0.154  6  4 no  0.349  0  0 
       1 17 PRO QD 20 no  100.0  22.9  0.076  0.332 0.256 11  9 no  0.551  0  3 
       1 17 PRO QG 74 yes 100.0 100.0  0.756  0.756 0.000  1  0 no  0.000  0  0 
       1 18 ASN QB 24 no  100.0  34.2  0.625  1.828 1.203 10  5 no  0.205  0  0 
       1 18 ASN QD 57 yes 100.0  99.4  1.146  1.153 0.007  5  4 no  0.085  0  0 
       1 20 MET QG 25 no  100.0  94.5  1.105  1.169 0.064  9  1 no  0.267  0  0 
       1 21 PHE QB  4 no  100.0  99.6  3.990  4.006 0.016 24 11 no  0.123  0  0 
       1 21 PHE QD  7 yes 100.0  99.9 38.581 38.617 0.036 19  5 no  0.221  0  0 
       1 21 PHE QE  8 yes 100.0  98.9 29.264 29.605 0.340 18  2 yes 0.567  0 13 
       1 22 ARG QB 42 no   89.5  84.5  0.120  0.142 0.022  6  0 no  0.169  0  0 
       1 22 ARG QG 56 no   68.4  83.0  0.019  0.023 0.004  5  0 no  0.124  0  0 
       1 23 VAL QG  2 no  100.0  99.0 13.875 14.017 0.142 25  6 no  0.000  0  0 
       1 24 GLU QB 46 no   78.9  96.7  2.869  2.967 0.098  6  1 no  0.701  0  3 
       1 25 LEU QB 13 no   26.3  71.8  0.166  0.231 0.065 13  4 no  0.399  0  0 
       1 25 LEU QD  5 yes  84.2  95.4  0.205  0.215 0.010 20 11 no  0.303  0  0 
       1 27 ASN QB 19 yes  94.7  85.7  0.348  0.406 0.058 11  4 no  0.792  0  1 
       1 27 ASN QD 14 yes 100.0  98.3  1.005  1.023 0.018 13  6 no  0.238  0  0 
       1 28 GLY QA 61 no  100.0   0.0  0.000  0.019 0.019  4  0 no  0.197  0  0 
       1 30 VAL QG 55 no  100.0   0.0  0.000  0.000 0.000  5  0 no  0.000  0  0 
       1 31 VAL QG 15 no  100.0 100.0  0.509  0.509 0.000 12  2 no  0.000  0  0 
       1 36 SER QB 49 no  100.0   4.6  0.001  0.013 0.012  6  2 no  0.217  0  0 
       1 38 LYS QB 68 no  100.0  87.0  0.067  0.077 0.010  3  0 no  0.682  0  1 
       1 38 LYS QG 54 no   47.4   9.3  0.141  1.525 1.383  5  0 yes 1.775  9 10 
       1 39 MET QB 30 no  100.0  93.9  1.617  1.723 0.106  9  4 no  0.291  0  0 
       1 39 MET QG 17 no  100.0   1.0  0.001  0.060 0.059 12  6 no  0.191  0  0 
       1 40 ARG QB 37 no  100.0  94.1  0.526  0.558 0.033  7  0 no  0.294  0  0 
       1 40 ARG QG 67 no   84.2  37.3  0.005  0.015 0.009  3  0 no  0.410  0  0 
       1 41 LYS QB 66 no  100.0  96.8  0.699  0.722 0.023  3  0 no  0.209  0  0 
       1 42 ASN QB 29 no  100.0  96.1  0.155  0.162 0.006  9  3 no  0.105  0  0 
       1 42 ASN QD 63 no  100.0  69.5  0.006  0.009 0.003  4  3 no  0.102  0  0 
       1 43 TYR QB 21 no   84.2  88.8  0.289  0.326 0.037 10  0 no  0.380  0  0 
       1 44 ILE QG 41 no  100.0   0.0  0.000  0.008 0.008  6  0 no  0.162  0  0 
       1 45 ARG QB 65 no   57.9  39.5  0.269  0.680 0.412  3  0 yes 1.184  8 10 
       1 49 GLY QA 40 no   89.5  98.6  2.796  2.834 0.038  6  0 no  0.524  0  2 
       1 50 ASP QB  9 no  100.0  98.8  5.572  5.641 0.068 18  4 no  0.198  0  0 
       1 51 LYS QD 60 no  100.0   0.0  0.000  0.019 0.019  4  0 no  0.167  0  0 
       1 51 LYS QG 53 yes 100.0  92.8  0.861  0.928 0.067  5  0 no  0.338  0  0 
       1 52 VAL QG  3 no  100.0 100.0  1.535  1.535 0.000 25  7 no  0.000  0  0 
       1 54 VAL QG  6 no  100.0 100.0  5.188  5.188 0.000 19  3 no  0.000  0  0 
       1 55 GLU QB 27 no  100.0  94.9  0.596  0.627 0.032  9  2 no  0.208  0  0 
       1 55 GLU QG 18 no  100.0 100.0  0.065  0.065 0.000 11  3 no  0.001  0  0 
       1 56 LEU QD 33 no   73.7  84.0  3.991  4.749 0.758  8  0 yes 1.857  5 12 
       1 58 PRO QB 31 no  100.0  96.4  1.299  1.347 0.049  9  5 no  0.307  0  0 
       1 58 PRO QD 11 no   84.2  93.9  1.097  1.168 0.071 17  6 no  0.572  0  1 
       1 58 PRO QG 38 no  100.0  96.1  0.838  0.872 0.034  7  3 no  0.262  0  0 
       1 59 TYR QB 23 no  100.0  89.1  0.079  0.089 0.010 10  1 no  0.107  0  0 
       1 60 ASP QB 22 no  100.0  99.2  0.751  0.757 0.006 10  1 no  0.093  0  0 
       1 61 LEU QD 39 no   68.4  70.1  0.592  0.844 0.253  6  0 yes 1.405  2  4 
       1 62 SER QB 59 no  100.0   0.0  0.000  0.003 0.003  4  0 no  0.100  0  0 
       1 63 LYS QB 32 no  100.0  94.9  0.511  0.539 0.027  8  0 no  0.222  0  0 
       1 63 LYS QD 64 no   36.8  12.3  0.059  0.485 0.425  3  0 yes 1.502  2  7 
       1 63 LYS QG 36 no   68.4  71.8  1.021  1.422 0.401  7  0 yes 1.140  2 10 
       1 64 GLY QA 51 no   78.9  99.6  0.016  0.016 0.000  6  3 no  0.034  0  0 
       1 65 ARG QB 45 no  100.0  99.3  1.184  1.193 0.009  6  1 no  0.126  0  0 
       1 65 ARG QG 58 no   78.9  40.2  0.051  0.128 0.077  4  0 yes 1.181  1  1 
       1 67 VAL QG 16 no   84.2 100.0  0.049  0.049 0.000 12  3 no  0.000  0  0 
       1 71 ARG QB 72 no  100.0   0.0  0.000  0.004 0.004  2  0 no  0.120  0  0 
    stop_

save_



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Contact the webmaster for help, if required. Thursday, February 22, 2018 10:29:31 AM CST (wattos1)