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
501546 2lak 17530 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lak


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        95
    _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   0.105
    _Stereo_assign_list.Total_e_high_states  230.098
    _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   6 PRO QB 87 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1   6 PRO QD 86 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.158 0 0 
       1   7 GLU QG 51 no 100.0   0.0  0.000  0.009 0.009  4  0 no 0.238 0 0 
       1   9 PHE QB 85 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  10 VAL QG 17 no 100.0 100.0  9.354  9.355 0.000 18  0 no 0.071 0 0 
       1  11 VAL QG  6 no 100.0 100.0  8.760  8.763 0.003 30  5 no 0.135 0 0 
       1  13 ARG QB 24 no   0.0   0.0  0.000  0.001 0.001 12 10 no 0.095 0 0 
       1  13 ARG QD 95 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  13 ARG QG 84 no 100.0   0.0  0.000  0.001 0.001  2  0 no 0.108 0 0 
       1  14 GLU QG 22 no   5.0  79.5  0.001  0.002 0.000 12  4 no 0.070 0 0 
       1  17 LEU QB 33 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  17 LEU QD 11 no 100.0 100.0 18.239 18.240 0.000 24  5 no 0.079 0 0 
       1  20 PRO QB 29 no 100.0   0.0  0.000  0.001 0.001  9  4 no 0.125 0 0 
       1  21 PRO QD 61 no 100.0   0.0  0.000  0.001 0.001  4  4 no 0.125 0 0 
       1  21 PRO QG 83 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  24 VAL QG 12 no 100.0 100.0 20.647 20.648 0.001 23  5 no 0.089 0 0 
       1  25 PHE QB 21 no  35.0  97.0  0.032  0.033 0.001 14  6 no 0.076 0 0 
       1  27 LEU QB 23 no 100.0   0.0  0.000  0.000 0.000 12  6 no 0.000 0 0 
       1  27 LEU QD  2 no 100.0 100.0 32.807 32.810 0.003 38 13 no 0.104 0 0 
       1  28 MET QB 50 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  28 MET QG 27 no  30.0  92.4  0.010  0.010 0.001 10  6 no 0.092 0 0 
       1  30 ASP QB 49 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.044 0 0 
       1  33 LYS QB 82 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  33 LYS QE 53 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  33 LYS QG 81 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  34 ILE QG 39 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  35 LEU QB 34 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.000 0 0 
       1  35 LEU QD 13 no 100.0 100.0  5.190  5.191 0.001 21  4 no 0.092 0 0 
       1  36 ARG QB 32 no 100.0   0.0  0.000  0.001 0.001  8  2 no 0.101 0 0 
       1  36 ARG QG 80 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  37 TRP QB 60 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.051 0 0 
       1  44 VAL QG 30 no  80.0  99.8  1.326  1.328 0.002  8  0 no 0.107 0 0 
       1  51 LEU QD 48 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.056 0 0 
       1  53 LEU QD 35 no  70.0  99.6  1.941  1.949 0.008  7  0 no 0.289 0 0 
       1  54 VAL QG 47 no 100.0   0.0  0.000  0.001 0.001  4  0 no 0.111 0 0 
       1  56 VAL QG 79 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  68 GLU QB 31 no  50.0  88.1  0.025  0.028 0.003  8  2 no 0.131 0 0 
       1  69 VAL QG 18 no 100.0 100.0  3.285  3.286 0.001 17  2 no 0.109 0 0 
       1  70 VAL QG 15 no 100.0  99.9  6.909  6.916 0.007 20  2 no 0.195 0 0 
       1  71 PRO QB 94 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.046 0 0 
       1  72 VAL QG 14 no 100.0  99.8  0.695  0.697 0.002 21  7 no 0.076 0 0 
       1  74 ARG QB 78 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  75 LEU QB 93 no   0.0   0.0  0.000  0.000 0.000  2  2 no 0.049 0 0 
       1  85 GLU QB 77 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  86 VAL QG 38 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.011 0 0 
       1  87 VAL QG 20 no 100.0  99.7  2.562  2.569 0.007 15  4 no 0.221 0 0 
       1  88 PRO QB 64 no  25.0 100.0  0.004  0.004 0.000  3  3 no 0.000 0 0 
       1  89 PRO QD 63 no  25.0 100.0  0.004  0.004 0.000  3  3 no 0.000 0 0 
       1  92 SER QB 76 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.005 0 0 
       1  93 LEU QB 42 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  93 LEU QD 16 no 100.0  99.8  2.300  2.305 0.005 19  4 no 0.224 0 0 
       1  94 VAL QG 19 no 100.0 100.0  8.421  8.423 0.002 15  4 no 0.175 0 0 
       1  96 ILE QG 41 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.000 0 0 
       1  97 ASP QB 59 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.012 0 0 
       1  98 LEU QB 92 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  98 LEU QD  7 no 100.0 100.0 23.559 23.561 0.002 29  8 no 0.081 0 0 
       1  99 ILE QG 37 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 100 GLU QB 46 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 101 GLN QB 75 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 101 GLN QE 58 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.047 0 0 
       1 106 LEU QB 26 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1 106 LEU QD  9 no 100.0  99.9  8.802  8.810 0.008 26 12 no 0.246 0 0 
       1 107 LEU QB 25 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1 107 LEU QD 10 no 100.0 100.0 16.740 16.740 0.000 26 13 no 0.038 0 0 
       1 108 ARG QB 40 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.012 0 0 
       1 109 LEU QB 28 no 100.0   0.0  0.000  0.000 0.000 10  8 no 0.078 0 0 
       1 109 LEU QD  3 no 100.0 100.0 10.215 10.216 0.001 35 15 no 0.072 0 0 
       1 111 HIS QB 57 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1 114 LEU QB 52 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1 114 LEU QD  5 no 100.0 100.0 13.012 13.018 0.006 32 12 no 0.221 0 0 
       1 115 PRO QD 56 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.079 0 0 
       1 116 SER QB 74 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 119 GLN QB 91 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.048 0 0 
       1 120 CYS QB 73 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 123 HIS QB 90 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 124 GLU QG 72 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 127 TRP QB 71 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 129 HIS QB 62 no 100.0   0.0  0.000  0.000 0.000  3  0 no 0.000 0 0 
       1 130 TYR QB 45 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 131 LEU QB 89 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 131 LEU QD  8 no 100.0 100.0  8.466  8.466 0.001 27 13 no 0.095 0 0 
       1 132 GLY QA 70 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 134 LEU QB 88 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1 134 LEU QD  1 no 100.0 100.0 16.026 16.027 0.001 39 22 no 0.102 0 0 
       1 136 GLU QB 36 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 136 GLU QG 69 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 137 VAL QG  4 no 100.0  99.9 10.660 10.670 0.010 33  9 no 0.223 0 0 
       1 141 ARG QB 55 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1 141 ARG QD 54 no 100.0   0.0  0.000  0.000 0.000  4  4 no 0.000 0 0 
       1 143 PRO QG 43 no 100.0   6.4  0.000  0.003 0.003  5  1 no 0.174 0 0 
       1 145 PRO QB 68 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 146 ASP QB 67 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 147 PRO QD 44 no   0.0   0.0  0.000  0.009 0.009  4  0 no 0.279 0 0 
       1 149 TYR QB 66 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1 151 ARG QG 65 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.023 0 0 
    stop_

save_



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