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
655266 6m6e cing 4-filtered-FRED Wattos check stereo assignment distance


data_6m6e


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        69
    _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          10
    _Stereo_assign_list.Total_e_low_states   0.570
    _Stereo_assign_list.Total_e_high_states  232.820
    _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 VAL QG 10 no 100.0  99.9 14.924 14.937 0.013 21 0 no 0.227 0 0 
       1   6 ARG QB 67 no 100.0   0.0  0.000  0.001 0.001  2 0 no 0.077 0 0 
       1   7 TYR QB 28 no 100.0  96.6  0.408  0.422 0.014  6 0 no 0.132 0 0 
       1   8 LEU QB 66 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1   8 LEU QD  5 no 100.0 100.0 21.558 21.565 0.007 29 3 no 0.112 0 0 
       1   9 TYR QB 39 no 100.0  95.5  0.522  0.547 0.025  3 0 no 0.270 0 0 
       1  14 GLN QB 65 no 100.0   0.0  0.000  0.002 0.002  2 0 no 0.076 0 0 
       1  19 HIS QB 64 no 100.0  99.9  0.060  0.060 0.000  2 0 no 0.013 0 0 
       1  20 LEU QB 63 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  20 LEU QD 15 no 100.0  98.9  3.769  3.813 0.043 19 2 no 0.224 0 0 
       1  25 ASP QB 62 no 100.0   0.0  0.000  0.002 0.002  2 0 no 0.071 0 0 
       1  26 GLY QA 26 no  20.0   0.7  0.000  0.002 0.002  7 0 no 0.126 0 0 
       1  28 VAL QG  7 no 100.0 100.0 13.713 13.714 0.001 25 0 no 0.059 0 0 
       1  29 GLY QA 30 no  40.0  98.8  0.002  0.002 0.000  5 0 no 0.014 0 0 
       1  30 GLY QA 25 no  30.0  24.6  0.005  0.020 0.015  8 0 no 0.225 0 0 
       1  34 GLN QG 61 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  36 PRO QD 69 no 100.0   0.0  0.000  0.000 0.000  1 0 no 0.000 0 0 
       1  38 SER QB 60 no 100.0 100.0  0.010  0.010 0.000  2 0 no 0.113 0 0 
       1  39 LEU QB 59 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.024 0 0 
       1  39 LEU QD  2 no 100.0  99.8 12.630 12.659 0.029 32 5 no 0.202 0 0 
       1  40 LEU QD  8 no 100.0  99.9 30.685 30.701 0.016 24 4 no 0.125 0 0 
       1  41 GLN QG 58 no   0.0   0.0  0.000  0.004 0.004  2 0 no 0.148 0 0 
       1  45 LEU QD  4 no 100.0  99.8 14.513 14.540 0.027 29 0 no 0.231 0 0 
       1  46 LYS QB 36 no 100.0  99.6  1.521  1.527 0.007  4 0 no 0.130 0 0 
       1  47 PRO QB 57 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  48 GLY QA 56 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  49 VAL QG  3 no 100.0  99.7 16.116 16.161 0.045 30 2 no 0.219 0 0 
       1  53 LEU QD  1 no 100.0  99.8  8.244  8.261 0.018 34 0 no 0.152 0 0 
       1  54 GLY QA 23 no 100.0 100.0  0.023  0.023 0.000 11 3 no 0.200 0 0 
       1  55 VAL QG  9 no 100.0  99.8 13.267 13.296 0.029 23 3 no 0.169 0 0 
       1  59 ARG QB 55 no 100.0 100.0  0.014  0.014 0.000  2 0 no 0.145 0 0 
       1  60 PHE QB 35 no 100.0 100.0  0.018  0.018 0.000  4 0 no 0.000 0 0 
       1  61 LEU QB 54 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  61 LEU QD 11 no 100.0 100.0  8.626  8.629 0.002 21 1 no 0.078 0 0 
       1  62 CYS QB 53 no 100.0   0.0  0.000  0.001 0.001  2 0 no 0.049 0 0 
       1  63 GLN QG 52 no 100.0 100.0  0.001  0.001 0.000  2 0 no 0.057 0 0 
       1  66 ASP QB 51 no 100.0   0.0  0.000  0.003 0.003  2 0 no 0.089 0 0 
       1  67 GLY QA 34 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  69 LEU QB 50 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  69 LEU QD  6 no 100.0  99.6 11.132 11.180 0.048 28 5 no 0.219 0 0 
       1  71 GLY QA 27 no 100.0  97.8  0.001  0.001 0.000  6 0 no 0.076 0 0 
       1  72 SER QB 24 no  90.0  75.1  0.039  0.052 0.013  9 0 no 0.176 0 0 
       1  73 LEU QD 18 no 100.0  99.8  4.630  4.641 0.011 17 0 no 0.148 0 0 
       1  76 ASP QB 49 no 100.0   0.0  0.000  0.001 0.001  2 0 no 0.071 0 0 
       1  81 SER QB 37 no 100.0   0.0  0.000  0.000 0.000  4 2 no 0.000 0 0 
       1  82 PHE QB 33 no 100.0  95.1  0.129  0.136 0.007  4 0 no 0.117 0 0 
       1  85 LEU QD 21 no 100.0  99.3  2.668  2.687 0.019 13 0 no 0.161 0 0 
       1  86 LEU QB 48 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1  86 LEU QD 17 no 100.0  99.9 12.510 12.525 0.016 17 0 no 0.187 0 0 
       1  87 LEU QD 22 no  80.0  99.4  3.021  3.040 0.019 11 2 no 0.191 0 0 
       1  89 ASP QB 47 no 100.0   0.0  0.000  0.003 0.003  2 0 no 0.066 0 0 
       1  90 GLY QA 32 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.000 0 0 
       1  91 TYR QB 68 no 100.0   0.0  0.000  0.000 0.000  2 2 no 0.000 0 0 
       1  93 VAL QG 16 no 100.0  99.9 11.116 11.125 0.010 18 0 no 0.138 0 0 
       1  95 GLN QB 38 no 100.0  99.8  2.412  2.416 0.004  3 0 no 0.112 0 0 
       1  96 SER QB 46 no 100.0   0.0  0.000  0.002 0.002  2 0 no 0.083 0 0 
       1  97 GLU QB 45 no 100.0   0.0  0.000  0.008 0.008  2 0 no 0.110 0 0 
       1  99 HIS QB 44 no 100.0   0.0  0.000  0.017 0.017  2 0 no 0.204 0 0 
       1 100 GLY QA 31 no 100.0   0.0  0.000  0.000 0.000  4 0 no 0.012 0 0 
       1 101 LEU QD 20 no 100.0  99.7  1.503  1.508 0.004 13 0 no 0.094 0 0 
       1 103 LEU QD 12 no 100.0  99.9 10.717 10.726 0.009 21 4 no 0.180 0 0 
       1 105 LEU QD 14 no 100.0  99.3  1.654  1.665 0.011 19 0 no 0.204 0 0 
       1 107 GLY QA 43 no 100.0   0.0  0.000  0.000 0.000  2 0 no 0.000 0 0 
       1 115 PRO QB 42 no  40.0 100.0  0.039  0.039 0.000  2 0 no 0.000 0 0 
       1 120 PRO QB 41 no 100.0  99.9  0.057  0.057 0.000  2 0 no 0.028 0 0 
       1 124 LEU QB 40 no 100.0   0.0  0.000  0.014 0.014  2 0 no 0.179 0 0 
       1 124 LEU QD 19 no  90.0  99.7  4.443  4.455 0.012 15 0 no 0.201 0 0 
       1 126 LEU QD 13 no 100.0  99.4  5.552  5.588 0.036 19 0 no 0.204 0 0 
       1 128 GLY QA 29 no 100.0   0.0  0.000  0.001 0.001  6 4 no 0.074 0 0 
    stop_

save_



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