NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
616275 5vnt 30289 cing 4-filtered-FRED Wattos check stereo assignment distance


data_5vnt


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        55
    _Stereo_assign_list.Swap_count           12
    _Stereo_assign_list.Swap_percentage      21.8
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   7.546
    _Stereo_assign_list.Total_e_high_states  553.377
    _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  2 PRO QB 55 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  5 PRO QB 48 no  100.0 100.0  0.023  0.023 0.000  2  0 no 0.165 0 0 
       1  6 TYR QB 22 yes 100.0  92.4  1.223  1.324 0.100  7  4 no 0.330 0 0 
       1  6 TYR QD  7 no  100.0  99.4 34.673 34.878 0.206 12  3 no 0.090 0 0 
       1  6 TYR QE  9 no  100.0  98.0 67.040 68.410 1.370 12  6 no 0.413 0 0 
       1  9 LEU QB 54 no  100.0 100.0  0.014  0.014 0.000  1  0 no 0.000 0 0 
       1  9 LEU QD  8 no  100.0   0.0  0.000  0.000 0.000 12  4 no 0.012 0 0 
       1 10 LYS QB 47 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 13 SER QB 53 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1 16 PRO QB 52 yes 100.0  97.5  2.634  2.701 0.066  1  0 no 0.267 0 0 
       1 17 VAL QG 25 no  100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 18 SER QB 46 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 21 ASP QB 51 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1 22 VAL QG 29 no  100.0   0.0  0.000  0.109 0.109  4  0 no 0.333 0 0 
       1 24 ARG QB 45 yes 100.0 100.0  0.104  0.104 0.000  2  0 no 0.000 0 0 
       1 26 GLU QB 40 no  100.0 100.0  0.019  0.019 0.000  3  3 no 0.164 0 0 
       1 28 TYR QB 28 no  100.0   0.0  0.000  0.000 0.000  5  3 no 0.000 0 0 
       1 28 TYR QD  4 no  100.0  99.7 26.665 26.743 0.078 15  3 no 0.307 0 0 
       1 28 TYR QE  6 no  100.0  99.6 48.892 49.068 0.176 12  0 no 0.343 0 0 
       1 29 LEU QB 39 no  100.0 100.0  0.063  0.063 0.000  3  2 no 0.275 0 0 
       1 29 LEU QD 32 no  100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 32 GLU QB 36 yes 100.0 100.0  0.909  0.909 0.000  3  0 no 0.000 0 0 
       1 32 GLU QG 44 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 34 PHE QB 12 no  100.0  97.5  1.525  1.564 0.039 11  3 no 0.261 0 0 
       1 34 PHE QD  3 no  100.0  99.6 45.783 45.976 0.193 18  7 no 0.275 0 0 
       1 34 PHE QE 10 no  100.0  96.9 53.112 54.812 1.700 12  7 no 0.228 0 0 
       1 35 LYS QB 19 yes 100.0  94.0  1.343  1.428 0.086  7  2 no 0.245 0 0 
       1 37 LYS QB 21 yes 100.0  94.0  3.611  3.841 0.230  7  3 no 0.381 0 0 
       1 38 PHE QB 14 no  100.0  98.7  3.084  3.124 0.040 10  3 no 0.219 0 0 
       1 38 PHE QD  2 no  100.0  99.3 66.370 66.821 0.452 21 12 no 0.385 0 0 
       1 38 PHE QE  5 no  100.0 100.0 42.490 42.509 0.019 14  8 no 0.164 0 0 
       1 40 MET QB 31 yes 100.0  98.5  1.672  1.698 0.026  4  2 no 0.228 0 0 
       1 42 LYS QB 38 no   40.0  31.8  0.009  0.030 0.020  3  1 no 0.247 0 0 
       1 45 PHE QB 11 no  100.0  99.2  5.231  5.275 0.044 11  3 no 0.240 0 0 
       1 46 TYR QD 43 no  100.0 100.0 12.032 12.032 0.000  2  0 no 0.000 0 0 
       1 46 TYR QE 30 no  100.0  99.6 15.510 15.567 0.057  4  1 no 0.312 0 0 
       1 49 PRO QB 26 yes 100.0  99.5  2.224  2.236 0.012  5  0 no 0.118 0 0 
       1 49 PRO QG 24 yes 100.0  99.4  2.862  2.880 0.018  6  0 no 0.154 0 0 
       1 51 TRP QB 42 no  100.0 100.0  0.002  0.002 0.000  2  0 no 0.000 0 0 
       1 52 LYS QB 41 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 54 ASN QB 20 no  100.0 100.0  0.094  0.094 0.000  7  3 no 0.289 0 0 
       1 54 ASN QD 33 no  100.0   0.0  0.000  0.022 0.022  4  4 no 0.269 0 0 
       1 55 LYS QB 35 no  100.0 100.0  0.089  0.089 0.000  3  0 no 0.299 0 0 
       1 55 LYS QG 34 yes 100.0  99.6  1.041  1.044 0.004  3  0 no 0.070 0 0 
       1 56 PHE QB 17 no  100.0  99.3  5.639  5.679 0.039  8  4 no 0.219 0 0 
       1 56 PHE QD 16 no  100.0 100.0 37.964 37.969 0.004 10  4 no 0.060 0 0 
       1 57 LYS QB 49 no  100.0   0.0  0.000  0.000 0.000  2  1 no 0.000 0 0 
       1 58 MET QG 37 yes 100.0  95.3  2.106  2.209 0.104  3  1 no 0.346 0 0 
       1 60 VAL QG  1 no  100.0  97.2  6.836  7.036 0.199 24  9 no 0.326 0 0 
       1 61 GLN QB 50 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1 62 LEU QB 27 yes 100.0  98.0  3.760  3.835 0.076  5  3 no 0.310 0 0 
       1 62 LEU QD 18 no  100.0   0.0  0.000  0.000 0.000  8  6 no 0.000 0 0 
       1 63 PHE QB 15 no  100.0  98.9  1.000  1.012 0.011 10  4 no 0.089 0 0 
       1 63 PHE QD 13 no  100.0  93.3 28.159 30.186 2.027 11  4 no 0.061 0 0 
       1 63 PHE QE 23 no  100.0  99.9 20.024 20.043 0.019  7  5 no 0.135 0 0 
    stop_

save_



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