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
642254 6prj 30635 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6prj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        94
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.994
    _Stereo_assign_list.Total_e_high_states  454.372
    _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  5 LEU QB 81 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  5 LEU QD 16 no 100.0 100.0  6.313  6.315 0.002 21 10 no 0.145 0 0 
       1  6 PHE QB 88 no 100.0 100.0  0.098  0.098 0.000  3  2 no 0.024 0 0 
       1  6 PHE QD 70 no 100.0  98.2  2.427  2.471 0.044  6  4 no 0.423 0 0 
       1  6 PHE QE 87 no 100.0 100.0  4.188  4.189 0.002  3  2 no 0.119 0 0 
       1  7 TYR QB 33 no 100.0  99.0  3.339  3.372 0.033 13  6 no 0.325 0 0 
       1  7 TYR QD 11 no 100.0 100.0 51.657 51.661 0.004 23 12 no 0.161 0 0 
       1  7 TYR QE 44 no 100.0 100.0 17.114 17.119 0.005 11  7 no 0.205 0 0 
       1 10 LYS QB 79 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 22 GLY QA 83 no 100.0  99.4  2.693  2.709 0.015  4  3 no 0.238 0 0 
       1 24 GLN QB 74 no 100.0  99.6  1.697  1.704 0.006  5  3 no 0.188 0 0 
       1 24 GLN QG 40 no 100.0 100.0  0.790  0.790 0.000 11  4 no 0.006 0 0 
       1 26 LEU QB 64 no 100.0  96.6  0.654  0.677 0.023  7  5 no 0.210 0 0 
       1 26 LEU QD 12 no 100.0  99.9 13.705 13.713 0.007 22 14 no 0.158 0 0 
       1 27 TYR QB 63 no 100.0  99.7  2.395  2.402 0.007  7  4 no 0.158 0 0 
       1 27 TYR QD 43 no 100.0  99.9 17.079 17.102 0.023 11  6 no 0.193 0 0 
       1 27 TYR QE 80 no 100.0 100.0 16.728 16.730 0.002  4  2 no 0.096 0 0 
       1 30 LEU QB 32 no 100.0  97.7  1.604  1.641 0.037 13  6 no 0.270 0 0 
       1 30 LEU QD  1 no 100.0  99.6 15.228 15.296 0.068 55 22 no 0.335 0 0 
       1 31 ASP QB 38 no 100.0 100.0  1.341  1.342 0.001 12  2 no 0.070 0 0 
       1 32 VAL QG 37 no 100.0   0.0  0.000  0.000 0.000 12  2 no 0.000 0 0 
       1 33 PRO QB 17 no 100.0  99.9  2.221  2.224 0.003 20  5 no 0.101 0 0 
       1 33 PRO QD 14 no 100.0 100.0  2.129  2.130 0.001 21  7 no 0.073 0 0 
       1 33 PRO QG 86 no 100.0  98.5  1.173  1.191 0.018  3  0 no 0.177 0 0 
       1 35 PRO QB 51 no 100.0  98.5  1.186  1.204 0.018  9  2 no 0.210 0 0 
       1 35 PRO QD 31 no 100.0 100.0  5.735  5.738 0.003 14  4 no 0.081 0 0 
       1 36 ILE QG 54 no 100.0 100.0  4.103  4.103 0.000  9  4 no 0.018 0 0 
       1 38 VAL QG 56 no 100.0   0.0  0.000  0.002 0.002  8  0 no 0.166 0 0 
       1 39 VAL QG 47 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.000 0 0 
       1 40 GLY QA 25 no 100.0 100.0  0.606  0.606 0.000 16  6 no 0.000 0 0 
       1 41 GLY QA 30 no 100.0 100.0  2.349  2.350 0.001 14  2 no 0.083 0 0 
       1 42 LYS QB 36 no 100.0 100.0  1.593  1.593 0.000 12  0 no 0.026 0 0 
       1 42 LYS QD 50 no 100.0  99.9  0.255  0.255 0.000  9  0 no 0.035 0 0 
       1 42 LYS QG 27 no 100.0 100.0  1.395  1.395 0.000 15  0 no 0.052 0 0 
       1 43 VAL QG  8 no 100.0  99.6 15.642 15.710 0.069 39 10 no 0.271 0 0 
       1 48 LEU QB 94 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 48 LEU QD 21 no 100.0  99.9  3.829  3.831 0.002 18 11 no 0.109 0 0 
       1 49 GLU QB 92 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 49 GLU QG 78 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 51 PRO QB 49 no 100.0  99.8  0.873  0.875 0.001  9  0 no 0.127 0 0 
       1 51 PRO QG 91 no  95.0  99.9  0.797  0.798 0.001  2  0 no 0.090 0 0 
       1 52 VAL QG  6 no 100.0  99.8 20.044 20.090 0.046 41 10 no 0.313 0 0 
       1 53 GLU QG 77 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 54 VAL QG 26 no 100.0   0.0  0.000  0.006 0.006 16 10 no 0.179 0 0 
       1 56 VAL QG 20 no 100.0   0.0  0.000  0.005 0.005 18  8 no 0.141 0 0 
       1 57 PRO QB 85 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.024 0 0 
       1 57 PRO QD 35 no 100.0 100.0  0.538  0.538 0.000 13  8 no 0.009 0 0 
       1 57 PRO QG 42 no 100.0  99.5  1.368  1.375 0.007 11  5 no 0.181 0 0 
       1 58 PRO QB 61 no  95.0  85.6  0.080  0.094 0.014  7  2 no 0.197 0 0 
       1 58 PRO QD 55 no 100.0  99.7  0.466  0.468 0.001  9  7 no 0.106 0 0 
       1 58 PRO QG 93 no  95.0  99.3  0.286  0.288 0.002  2  1 no 0.146 0 0 
       1 59 ARG QB 41 no 100.0  99.8  0.326  0.327 0.001 11  5 no 0.111 0 0 
       1 59 ARG QD 84 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1 59 ARG QG 53 no 100.0  99.6  4.154  4.172 0.018  9  3 no 0.197 0 0 
       1 61 GLN QB 46 no 100.0 100.0  2.160  2.161 0.001 10  2 no 0.082 0 0 
       1 61 GLN QG 58 no 100.0  99.9  3.982  3.986 0.004  8  2 no 0.119 0 0 
       1 63 GLY QA 45 no 100.0 100.0  0.547  0.547 0.000 10  1 no 0.000 0 0 
       1 64 ARG QB 10 no 100.0  99.9  7.225  7.231 0.006 25  9 no 0.165 0 0 
       1 64 ARG QD  9 no 100.0  97.8  2.141  2.188 0.047 27 13 no 0.456 0 0 
       1 65 LYS QB 28 no 100.0  93.7  0.943  1.007 0.064 15  5 no 0.590 0 1 
       1 65 LYS QD 48 no 100.0   0.0  0.000  0.001 0.001 10  8 no 0.096 0 0 
       1 65 LYS QG 90 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 66 LEU QB 29 no 100.0  99.9  2.906  2.910 0.004 15  8 no 0.187 0 0 
       1 66 LEU QD  4 no 100.0  99.8 22.458 22.492 0.034 47 26 no 0.257 0 0 
       1 67 ARG QB 69 no  85.0  99.8  0.692  0.694 0.001  6  3 no 0.126 0 0 
       1 68 LEU QB 34 no 100.0  82.6  0.008  0.009 0.002 13  8 no 0.089 0 0 
       1 68 LEU QD  3 no 100.0  99.7 24.916 24.994 0.078 49 30 no 0.423 0 0 
       1 69 LYS QB 73 no 100.0 100.0  2.478  2.478 0.000  5  2 no 0.028 0 0 
       1 69 LYS QG 65 no 100.0 100.0  0.796  0.796 0.000  6  0 no 0.043 0 0 
       1 70 GLY QA 89 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 71 LYS QB 22 no 100.0 100.0  0.926  0.926 0.000 17 11 no 0.021 0 0 
       1 71 LYS QG 68 no 100.0  99.9  2.395  2.396 0.001  6  3 no 0.118 0 0 
       1 73 PHE QD 75 no 100.0 100.0  5.920  5.922 0.002  5  5 no 0.109 0 0 
       1 73 PHE QE 82 no 100.0 100.0  3.497  3.497 0.000  4  3 no 0.061 0 0 
       1 75 GLY QA 71 no 100.0  99.4  2.412  2.428 0.015  6  5 no 0.238 0 0 
       1 76 PRO QB 57 no 100.0 100.0  0.884  0.884 0.000  8  2 no 0.000 0 0 
       1 76 PRO QD 52 no 100.0  99.8  0.721  0.723 0.001  9  3 no 0.146 0 0 
       1 76 PRO QG 62 no  30.0  56.6  0.075  0.132 0.057  7  4 no 0.352 0 0 
       1 78 GLY QA 72 no 100.0 100.0  0.041  0.041 0.000  5  0 no 0.000 0 0 
       1 79 ARG QG 60 no 100.0  99.7  2.939  2.946 0.007  7  0 no 0.173 0 0 
       1 80 GLY QA 19 no 100.0  97.5  2.001  2.051 0.051 18  7 no 0.352 0 0 
       1 81 ASP QB 66 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.026 0 0 
       1 82 LEU QB 18 no  90.0  98.1  0.089  0.090 0.002 19  8 no 0.089 0 0 
       1 82 LEU QD  7 no 100.0  99.9 26.570 26.596 0.027 41 20 no 0.210 0 0 
       1 83 TYR QB 24 no 100.0 100.0  0.581  0.581 0.000 16  6 no 0.023 0 0 
       1 83 TYR QD 23 no 100.0 100.0 29.625 29.639 0.014 16  5 no 0.176 0 0 
       1 83 TYR QE 67 no 100.0 100.0  9.519  9.519 0.001  6  3 no 0.059 0 0 
       1 84 LEU QB 15 no 100.0 100.0  4.638  4.638 0.001 21 10 no 0.072 0 0 
       1 84 LEU QD  5 no 100.0  99.8 22.998 23.042 0.044 43 21 no 0.325 0 0 
       1 85 GLU QB 76 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 86 VAL QG  2 no 100.0 100.0 28.684 28.698 0.014 50 16 no 0.150 0 0 
       1 87 ARG QB 39 no 100.0  99.8  3.409  3.415 0.006 11  1 no 0.181 0 0 
       1 87 ARG QG 59 no 100.0 100.0  0.232  0.232 0.000  7  0 no 0.000 0 0 
       1 88 ILE QG 13 no 100.0  99.7  3.773  3.784 0.011 21  2 no 0.178 0 0 
    stop_

save_



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