NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
468273 1a1t cing 4-filtered-FRED Wattos check stereo assignment distance


data_1a1t


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        58
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          25
    _Stereo_assign_list.Total_e_low_states   0.025
    _Stereo_assign_list.Total_e_high_states  119.800
    _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  1 G   Q2  58 no 100.0 100.0  2.222  2.222 0.000  1 0 no 0.014 0 0 
       1  2 G   Q2  57 no 100.0 100.0  2.093  2.093 0.000  1 0 no 0.007 0 0 
       1  3 A   Q6  56 no 100.0 100.0  2.663  2.663 0.000  1 0 no 0.000 0 0 
       1  4 C   Q4  55 no 100.0 100.0  2.783  2.783 0.000  1 0 no 0.010 0 0 
       1  6 A   Q6  54 no 100.0 100.0  2.145  2.145 0.000  1 0 no 0.000 0 0 
       1  7 G   Q2  53 no 100.0 100.0  1.022  1.022 0.000  1 0 no 0.029 0 0 
       1  8 C   Q4  52 no 100.0 100.0  2.268  2.268 0.000  1 0 no 0.029 0 0 
       1 10 G   Q2  30 no 100.0 100.0  0.485  0.485 0.000  3 0 no 0.033 0 0 
       1 10 G   Q5' 12 no  12.0 100.0  0.010  0.010 0.000  6 3 no 0.000 0 0 
       1 11 A   Q5'  7 no 100.0 100.0  0.897  0.898 0.000  7 1 no 0.069 0 0 
       1 12 G   Q2  51 no 100.0 100.0  1.356  1.356 0.000  1 0 no 0.000 0 0 
       1 12 G   Q5' 40 no  96.0 100.0  0.164  0.164 0.000  2 1 no 0.000 0 0 
       1 13 G   Q2  50 no 100.0 100.0  2.224  2.224 0.000  1 0 no 0.036 0 0 
       1 13 G   Q5' 15 no  72.0  99.9  1.561  1.563 0.002  5 1 no 0.106 0 0 
       1 14 C   Q4  39 no 100.0 100.0  3.485  3.485 0.000  2 0 no 0.022 0 0 
       1 16 A   Q6  49 no 100.0 100.0  2.534  2.534 0.000  1 0 no 0.007 0 0 
       1 17 G   Q2  48 no 100.0 100.0  1.558  1.558 0.000  1 0 no 0.012 0 0 
       1 19 C   Q4  38 no 100.0 100.0  2.958  2.958 0.000  2 0 no 0.006 0 0 
       1 20 C   Q4  47 no 100.0 100.0  2.474  2.474 0.000  1 0 no 0.000 0 0 
       2  4 GLY QA  46 no 100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       2  5 ASN QB  45 no 100.0 100.0  0.926  0.926 0.000  1 0 no 0.034 0 0 
       2  5 ASN QD  37 no 100.0 100.0  3.140  3.141 0.001  2 0 no 0.067 0 0 
       2  8 ASN QD   4 no 100.0   0.0  0.000  0.006 0.006  8 4 no 0.119 0 0 
       2  9 GLN QB  44 no 100.0  99.9  0.111  0.111 0.000  1 0 no 0.047 0 0 
       2 13 VAL QG   1 no 100.0 100.0  5.239  5.239 0.000 22 6 no 0.000 0 0 
       2 15 CYS QB   6 no 100.0 100.0  3.922  3.922 0.000  7 0 no 0.047 0 0 
       2 16 PHE QB  29 no  72.0 100.0  0.015  0.015 0.000  3 0 no 0.000 0 0 
       2 16 PHE QD   9 no 100.0 100.0 15.073 15.073 0.000  6 0 no 0.024 0 0 
       2 16 PHE QE   3 no 100.0 100.0 29.811 29.812 0.001  8 2 no 0.049 0 0 
       2 17 ASN QB  11 no 100.0  99.9  0.695  0.696 0.001  6 1 no 0.044 0 0 
       2 17 ASN QD   2 no 100.0 100.0  9.721  9.722 0.001  8 2 no 0.043 0 0 
       2 18 CYS QB   8 no 100.0 100.0  0.112  0.112 0.000  6 0 no 0.000 0 0 
       2 19 GLY QA  13 no 100.0  99.8  0.380  0.381 0.001  5 0 no 0.064 0 0 
       2 20 LYS QB  28 no 100.0 100.0  0.409  0.409 0.000  3 0 no 0.009 0 0 
       2 21 GLU QG  36 no 100.0 100.0  0.493  0.493 0.000  2 0 no 0.041 0 0 
       2 22 GLY QA  20 no  60.0 100.0  0.007  0.007 0.000  4 2 no 0.010 0 0 
       2 23 HIS QB  31 no 100.0 100.0  3.946  3.946 0.001  3 1 no 0.050 0 0 
       2 26 LYS QB  18 no 100.0 100.0  0.426  0.426 0.000  4 0 no 0.000 0 0 
       2 26 LYS QG  27 no 100.0   0.0  0.000  0.000 0.000  3 0 no 0.000 0 0 
       2 27 ASN QB  14 no 100.0 100.0  0.762  0.762 0.000  5 1 no 0.009 0 0 
       2 27 ASN QD  26 no 100.0   0.0  0.000  0.000 0.000  3 0 no 0.000 0 0 
       2 28 CYS QB  10 no 100.0 100.0  0.311  0.311 0.000  6 1 no 0.006 0 0 
       2 31 PRO QD  35 no 100.0   0.0  0.000  0.002 0.002  2 0 no 0.093 0 0 
       2 35 GLY QA  25 no  36.0  54.7  0.007  0.013 0.006  3 0 no 0.138 0 0 
       2 36 CYS QB   5 no 100.0 100.0  3.929  3.929 0.000  7 0 no 0.000 0 0 
       2 38 LYS QB  34 no 100.0  99.7  0.683  0.685 0.002  2 0 no 0.061 0 0 
       2 39 CYS QB  16 no 100.0 100.0  0.373  0.373 0.000  5 2 no 0.009 0 0 
       2 40 GLY QA  43 no 100.0 100.0  0.054  0.054 0.000  1 0 no 0.000 0 0 
       2 41 LYS QB  24 no 100.0 100.0  0.121  0.121 0.000  3 0 no 0.000 0 0 
       2 42 GLU QB  23 no 100.0 100.0  0.817  0.818 0.000  3 0 no 0.039 0 0 
       2 42 GLU QG  42 no  32.0 100.0  0.023  0.023 0.000  1 0 no 0.000 0 0 
       2 44 HIS QB  22 no 100.0 100.0  2.591  2.591 0.000  3 0 no 0.051 0 0 
       2 45 GLN QE  19 no 100.0   0.0  0.000  0.000 0.000  4 2 no 0.022 0 0 
       2 45 GLN QG  33 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.032 0 0 
       2 47 LYS QB  32 no 100.0 100.0  0.429  0.429 0.000  2 0 no 0.002 0 0 
       2 48 ASP QB  21 no 100.0 100.0  0.232  0.232 0.000  3 0 no 0.000 0 0 
       2 49 CYS QB  17 no 100.0 100.0  0.113  0.113 0.000  4 0 no 0.012 0 0 
       2 51 GLU QB  41 no 100.0   0.0  0.000  0.000 0.000  2 2 no 0.009 0 0 
    stop_

save_



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Contact the webmaster for help, if required. Friday, February 23, 2018 6:03:05 AM CST (wattos1)