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
425417 2gji 7099 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2gji


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        106
    _Stereo_assign_list.Swap_count           34
    _Stereo_assign_list.Swap_percentage      32.1
    _Stereo_assign_list.Deassign_count       18
    _Stereo_assign_list.Deassign_percentage  17.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   28.406
    _Stereo_assign_list.Total_e_high_states  352.659
    _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  7 PHE QB   6 yes 100.0  87.0  1.307  1.503 0.196 21 10 no  0.649 0  1 
       1  8 GLN QB  37 yes  90.0  66.7  0.127  0.190 0.063 10  3 no  0.350 0  0 
       1  8 GLN QG  33 yes 100.0  97.1  0.418  0.430 0.012 10  1 no  0.151 0  0 
       1 10 ASP QB  98 no   40.0  84.3  0.000  0.001 0.000  2  0 no  0.024 0  0 
       1 12 ASP QB  58 no   60.0  26.3  0.086  0.326 0.240  6  0 yes 0.582 0  8 
       1 13 PHE QB  17 no  100.0 100.0  3.506  3.506 0.000 14  0 no  0.000 0  0 
       1 13 PHE QD  80 no   90.0  89.4 16.043 17.949 1.906  4  0 yes 3.282 3  3 
       1 13 PHE QE 104 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000 0  0 
       1 14 LEU QB  31 yes 100.0  87.1  0.324  0.373 0.048 11  6 no  0.327 0  0 
       1 14 LEU QD   4 no  100.0  86.8 26.547 30.576 4.029 25 11 yes 1.447 6 14 
       1 15 LEU QB  20 no   60.0  15.8  0.077  0.488 0.411 14  7 yes 1.077 2  5 
       1 15 LEU QD   5 no   90.0  69.9  8.971 12.837 3.866 25 13 yes 1.242 5 20 
       1 16 VAL QG  27 no  100.0  87.1  7.316  8.398 1.082 12  4 no  0.011 0  0 
       1 17 GLY QA  79 yes 100.0  99.8  0.235  0.235 0.001  4  0 no  0.070 0  0 
       1 18 ASP QB  68 no   40.0 100.0  0.182  0.182 0.000  5  0 no  0.000 0  0 
       1 19 ASP QB  97 no   90.0  90.5  0.041  0.046 0.004  2  0 no  0.350 0  0 
       1 22 ARG QB  39 yes 100.0  82.7  0.330  0.400 0.069 10  4 no  0.338 0  0 
       1 22 ARG QD  55 no   70.0  45.2  0.401  0.888 0.487  7  2 yes 1.709 2  2 
       1 22 ARG QG  96 no  100.0 100.0  0.000  0.000 0.000  2  0 no  0.065 0  0 
       1 23 TYR QB  49 no   80.0  18.0  0.447  2.486 2.039  7  1 yes 1.681 8 11 
       1 24 GLU QB  99 no   70.0  76.0  1.375  1.809 0.434  2  1 yes 0.723 0  6 
       1 24 GLU QG  95 no   30.0 100.0  0.001  0.001 0.000  2  0 no  0.000 0  0 
       1 25 GLU QB  67 no  100.0 100.0  0.066  0.066 0.000  5  0 no  0.377 0  0 
       1 25 GLU QG  54 no   50.0  25.6  0.065  0.253 0.188  7  2 yes 0.842 0  5 
       1 26 VAL QG  15 no  100.0 100.0 16.509 16.511 0.002 16  6 no  0.094 0  0 
       1 27 MET QB  53 no  100.0  98.8  0.398  0.403 0.005  7  2 no  0.006 0  0 
       1 27 MET QG  25 no  100.0  88.5  1.784  2.015 0.231 13  8 no  0.270 0  0 
       1 28 LYS QB  42 no   50.0  22.7  0.094  0.412 0.319  9  3 no  0.687 0  2 
       1 28 LYS QD  36 no  100.0 100.0  3.023  3.023 0.000 10  3 no  0.026 0  0 
       1 28 LYS QE 106 yes  80.0  70.6  0.225  0.319 0.094  1  1 no  0.687 0  2 
       1 28 LYS QG  85 no  100.0   0.0  0.000  0.000 0.000  3  0 no  0.000 0  0 
       1 30 PHE QB  26 yes 100.0  91.1  2.444  2.683 0.239 12  2 no  0.036 0  0 
       1 31 ASP QB  66 no   90.0  70.6  0.016  0.022 0.007  5  0 no  0.181 0  0 
       1 33 VAL QG   1 no   90.0  87.9 22.279 25.336 3.057 33  9 yes 2.686 9 19 
       1 34 GLU QB  18 yes 100.0 100.0  2.797  2.797 0.000 14  3 no  0.000 0  0 
       1 34 GLU QG  43 yes  90.0  89.7  0.600  0.669 0.069  8  0 no  0.804 0  1 
       1 36 VAL QG  10 yes  90.0  89.5  6.798  7.598 0.800 20  6 yes 1.763 2  5 
       1 37 ARG QB  82 yes 100.0 100.0  0.960  0.960 0.000  4  1 no  0.008 0  0 
       1 37 ARG QD  78 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       1 37 ARG QG 103 no  100.0 100.0  0.199  0.199 0.000  1  0 no  0.000 0  0 
       1 38 LYS QB  38 yes 100.0 100.0  2.617  2.617 0.000 10  4 no  0.008 0  0 
       1 38 LYS QD  65 no  100.0 100.0  1.407  1.407 0.000  5  0 no  0.006 0  0 
       1 38 LYS QE  46 no  100.0 100.0  0.578  0.578 0.000  8  4 no  0.001 0  0 
       1 38 LYS QG  84 yes 100.0  99.9  0.573  0.573 0.000  3  0 no  0.059 0  0 
       1 40 ASP QB  77 no   80.0  80.8  0.090  0.111 0.021  4  0 no  0.453 0  0 
       1 42 ASP QB  35 no  100.0  99.6  1.335  1.340 0.006 10  2 no  0.235 0  0 
       1 43 ASP QB  94 yes 100.0 100.0  0.302  0.302 0.000  2  0 no  0.000 0  0 
       1 44 ARG QB  61 no   90.0  97.0  1.630  1.680 0.050  6  2 no  0.707 0  1 
       1 44 ARG QD  48 no  100.0   0.0  0.000  0.000 0.000  7  1 no  0.000 0  0 
       1 44 ARG QG  83 no   50.0  54.1  0.623  1.152 0.529  3  0 yes 1.340 6  9 
       1 45 VAL QG  13 yes 100.0 100.0 22.690 22.700 0.010 18  4 no  0.018 0  0 
       1 46 TYR QB  24 no  100.0  78.4  1.498  1.910 0.412 13  7 no  0.000 0  0 
       1 46 TYR QD  64 yes 100.0 100.0 14.811 14.811 0.000  5  0 no  0.000 0  0 
       1 46 TYR QE  93 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.016 0  0 
       1 47 MET QB  41 no   80.0  22.1  0.095  0.431 0.336  9  2 no  0.107 0  0 
       1 47 MET QG  52 no   40.0  82.9  0.193  0.233 0.040  7  2 yes 1.076 1  2 
       1 48 VAL QG   9 no  100.0  99.8 15.425 15.455 0.030 20  4 no  0.165 0  0 
       1 49 CYS QB  63 no   70.0  70.9  0.951  1.341 0.390  5  0 yes 1.535 7  8 
       1 50 LEU QB  72 no  100.0 100.0  0.002  0.002 0.000  5  3 no  0.127 0  0 
       1 50 LEU QD   3 no  100.0 100.0 15.361 15.364 0.003 30  7 no  0.106 0  0 
       1 51 LYS QB  45 yes 100.0 100.0  4.512  4.512 0.000  8  2 no  0.009 0  0 
       1 51 LYS QD  92 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
       1 51 LYS QE  56 no   50.0  67.0  0.376  0.561 0.185  7  4 no  0.765 0  3 
       1 51 LYS QG  14 yes 100.0  73.6  1.868  2.536 0.669 17  7 no  0.065 0  0 
       1 54 SER QB  29 yes 100.0  99.9  2.956  2.957 0.002 11  3 no  0.127 0  0 
       1 56 PHE QB  28 no  100.0 100.0  1.738  1.738 0.000 11  2 no  0.010 0  0 
       1 56 PHE QD  76 no  100.0 100.0 22.614 22.614 0.000  4  0 no  0.005 0  0 
       1 56 PHE QE  91 no  100.0 100.0 13.883 13.883 0.000  2  0 no  0.013 0  0 
       1 57 VAL QG   8 yes 100.0  99.0 13.935 14.080 0.146 20  4 no  0.387 0  0 
       1 58 LEU QB  12 no  100.0  97.2  0.590  0.607 0.017 19  9 no  0.114 0  0 
       1 58 LEU QD  11 no   40.0  31.5  0.944  3.002 2.058 19  7 yes 2.033 5 15 
       1 59 ASN QB  75 no   80.0  85.6  0.030  0.035 0.005  4  0 no  0.208 0  0 
       1 60 GLY QA  62 yes 100.0 100.0  0.831  0.831 0.000  6  4 no  0.000 0  0 
       1 61 GLY QA  23 yes 100.0 100.0  1.111  1.111 0.000 13  6 no  0.000 0  0 
       1 62 ILE QG  81 no  100.0 100.0  1.104  1.104 0.000  4  1 no  0.000 0  0 
       1 63 GLU QB  90 yes 100.0 100.0  1.363  1.363 0.000  2  0 no  0.000 0  0 
       1 63 GLU QG  47 no   60.0  83.8  0.616  0.735 0.119  7  0 no  0.536 0  2 
       1 64 GLU QG  30 no   50.0  10.2  0.051  0.503 0.451 11  4 yes 0.534 0  7 
       1 65 LEU QB  21 yes 100.0  86.7  1.686  1.946 0.260 14  8 no  0.087 0  0 
       1 65 LEU QD   7 yes  90.0  79.8  2.490  3.121 0.631 21 12 no  0.796 0  1 
       1 66 ARG QB  60 yes 100.0  99.9  3.153  3.156 0.003  6  2 no  0.085 0  0 
       1 66 ARG QD  40 no   50.0  21.1  0.091  0.432 0.341  9  0 yes 1.615 1  3 
       1 66 ARG QG  57 yes 100.0 100.0  2.754  2.755 0.001  6  0 no  0.090 0  0 
       1 67 LEU QB  71 no  100.0 100.0  1.604  1.604 0.000  5  2 no  0.000 0  0 
       1 67 LEU QD  59 yes 100.0  99.9  3.623  3.626 0.003  6  2 no  0.157 0  0 
       1 68 LEU QB  22 yes 100.0 100.0  1.373  1.373 0.000 13  3 no  0.007 0  0 
       1 68 LEU QD  87 no  100.0 100.0  1.688  1.688 0.000  3  1 no  0.000 0  0 
       1 70 GLY QA  89 no  100.0  98.4  0.039  0.040 0.001  2  0 no  0.236 0  0 
       1 71 ASP QB  19 no  100.0 100.0  0.209  0.209 0.000 14  4 no  0.008 0  0 
       1 72 SER QB  74 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000 0  0 
       1 74 LEU QB  16 yes 100.0  99.0  2.559  2.584 0.025 15  8 no  0.006 0  0 
       1 74 LEU QD   2 no  100.0  94.7 19.924 21.029 1.105 32 16 yes 1.107 2  4 
       1 75 GLU QB  44 yes 100.0 100.0  3.267  3.267 0.000  8  1 no  0.002 0  0 
       1 75 GLU QG  70 yes  80.0  95.5  0.180  0.188 0.008  5  1 no  0.000 0  0 
       1 76 ILE QG  34 no  100.0  93.3  0.413  0.442 0.030 10  2 no  0.000 0  0 
       1 77 GLN QG  51 no  100.0  90.0  0.597  0.663 0.066  7  2 no  0.486 0  0 
       1 78 PRO QB 102 no   50.0 100.0  0.006  0.006 0.000  1  0 no  0.000 0  0 
       1 78 PRO QD  69 no  100.0  98.9  1.100  1.112 0.012  5  1 no  0.087 0  0 
       1 78 PRO QG 101 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000 0  0 
       1 79 MET QB  32 yes 100.0  90.5  2.592  2.863 0.271 10  1 no  0.001 0  0 
       1 79 MET QG  50 no   70.0  49.4  0.085  0.171 0.087  7  2 no  0.517 0  1 
       1 80 ILE QG  73 no   10.0 100.0  0.001  0.001 0.000  4  0 no  0.000 0  0 
       1 81 VAL QG  86 no   60.0  37.9  0.111  0.294 0.183  3  1 no  0.679 0  4 
       1 82 PRO QB 100 no   30.0  90.6  0.019  0.020 0.002  1  0 no  0.138 0  0 
       1 82 PRO QD 105 no  100.0   0.0  0.000  0.000 0.000  1  1 no  0.000 0  0 
       1 85 GLU QG  88 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000 0  0 
    stop_

save_



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