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
442506 2kcx 16099 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kcx


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        103
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  3.9
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   16.400
    _Stereo_assign_list.Total_e_high_states  37.203
    _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 ASP QB 103 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1  3 SER QB  58 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.040  0  0 
       1  4 CYS QB 102 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1  5 ASP QB  57 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1  6 GLY QA 101 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1  7 VAL QG   1 no 100.0  99.9 4.973 4.979 0.006 24  8 no  0.173  0  0 
       1  8 GLU QB 100 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1  8 GLU QG  99 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1  9 CYS QB   9 no 100.0 100.0 3.102 3.103 0.000 12  4 no  0.036  0  0 
       1 10 GLY QA  62 no 100.0 100.0 0.370 0.370 0.000  4  2 no  0.000  0  0 
       1 11 PRO QD  61 no 100.0   0.0 0.000 0.000 0.000  4  2 no  0.000  0  0 
       1 12 GLY QA  56 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 13 LYS QB   6 no  95.0 100.0 0.334 0.334 0.000 15  9 no  0.036  0  0 
       1 13 LYS QD  33 no 100.0 100.0 0.957 0.957 0.000  6  4 no  0.054  0  0 
       1 13 LYS QE  32 no 100.0   0.0 0.000 0.000 0.000  6  4 no  0.000  0  0 
       1 13 LYS QG   7 no 100.0  99.7 0.995 0.998 0.003 13  2 no  0.136  0  0 
       1 15 CYS QB  19 no 100.0   0.0 0.000 0.000 0.000  8  2 no  0.044  0  0 
       1 16 ARG QB  55 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 16 ARG QG  54 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 17 MET QB  35 no 100.0 100.0 0.017 0.017 0.000  5  0 no  0.000  0  0 
       1 17 MET QG  53 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 18 LEU QB  98 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 18 LEU QD  97 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 21 ARG QD  96 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 21 ARG QG  60 no 100.0   0.0 0.000 0.000 0.000  4  2 no  0.000  0  0 
       1 22 PRO QB  22 no  95.0 100.0 0.618 0.618 0.000  8  4 no  0.043  0  0 
       1 22 PRO QD  14 no  90.0 100.0 0.147 0.147 0.000  9  2 no  0.000  0  0 
       1 22 PRO QG  59 no 100.0   0.0 0.000 0.000 0.000  4  2 no  0.000  0  0 
       1 23 ARG QB  52 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 23 ARG QD  95 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 23 ARG QG  94 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 24 CYS QB  15 no  75.0  99.9 0.866 0.866 0.000  9  5 no  0.054  0  0 
       1 25 GLU QB  51 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 25 GLU QG  50 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 26 CYS QB  93 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 28 PRO QB  92 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 28 PRO QD  91 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.046  0  0 
       1 28 PRO QG  34 no  65.0 100.0 0.627 0.627 0.000  5  0 no  0.019  0  0 
       1 29 ASP QB  90 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 30 CYS QB  65 no 100.0   0.0 0.000 0.000 0.000  4  4 no  0.000  0  0 
       1 31 SER QB  89 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 33 LEU QB  23 no 100.0   0.0 0.000 0.000 0.000  8  8 no  0.000  0  0 
       1 33 LEU QD   2 no 100.0   0.0 0.000 0.001 0.001 24 20 no  0.082  0  0 
       1 34 PRO QB  64 no 100.0   0.0 0.000 0.000 0.000  4  4 no  0.050  0  0 
       1 34 PRO QD  12 no 100.0   0.0 0.000 0.000 0.000 10  8 no  0.000  0  0 
       1 36 ARG QD  88 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 36 ARG QG  87 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 37 LEU QB  11 no 100.0   0.0 0.000 0.000 0.000 10  8 no  0.050  0  0 
       1 37 LEU QD  21 no 100.0   0.0 0.000 0.000 0.000  8  4 no  0.000  0  0 
       1 38 GLN QB  86 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 38 GLN QE  85 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.006  0  0 
       1 38 GLN QG  17 no 100.0   0.0 0.000 0.000 0.000  8  0 no  0.034  0  0 
       1 39 VAL QG  16 no 100.0   0.0 0.000 0.000 0.000  8  0 no  0.051  0  0 
       1 40 CYS QB  49 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 41 GLY QA  84 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 42 SER QB  83 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 47 TYR QB  31 no 100.0   0.0 0.000 0.000 0.000  6  2 no  0.000  0  0 
       1 47 TYR QD   3 no  60.0  25.3 2.522 9.962 7.440 18  3 yes 3.039 37 76 
       1 48 ARG QB  48 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 48 ARG QD  82 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 48 ARG QG  47 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 49 ASP QB  30 no 100.0   0.0 0.000 0.000 0.000  6  0 no  0.054  0  0 
       1 50 GLU QB  20 no 100.0   0.0 0.000 0.000 0.000  8  4 no  0.000  0  0 
       1 50 GLU QG  63 no 100.0   0.0 0.000 0.000 0.000  4  4 no  0.044  0  0 
       1 51 CYS QB  46 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 52 GLU QB   4 no  95.0  81.8 3.055 3.736 0.681 17  3 no  0.017  0  0 
       1 52 GLU QG  18 no   0.0   0.0 0.000 1.394 1.394  8  2 no  0.001  0  0 
       1 53 LEU QB  10 no 100.0   0.0 0.000 0.000 0.000 10  4 no  0.000  0  0 
       1 53 LEU QD   5 no 100.0   0.0 0.000 0.000 0.000 16  4 no  0.000  0  0 
       1 54 ARG QB  45 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 54 ARG QG  81 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 57 ARG QB  44 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 57 ARG QG  80 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 58 CYS QB  43 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 59 ARG QB  29 no 100.0   0.0 0.000 0.000 0.000  6  0 no  0.000  0  0 
       1 59 ARG QD  79 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 59 ARG QG  78 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 61 HIS QB  42 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.062  0  0 
       1 62 PRO QD  41 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 62 PRO QG  77 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 63 ASP QB  40 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 64 LEU QB  76 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 64 LEU QD  28 no 100.0   0.0 0.000 0.000 0.000  6  0 no  0.069  0  0 
       1 65 SER QB  75 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 66 VAL QG  27 no 100.0   0.0 0.000 0.000 0.000  6  0 no  0.000  0  0 
       1 67 MET QB   8 no 100.0  28.7 1.167 4.070 2.903 13  3 yes 2.481 16 24 
       1 67 MET QG  39 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 68 TYR QB  74 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 68 TYR QD  13 no  45.0   6.4 0.161 2.530 2.369  9  2 yes 1.429  7 19 
       1 68 TYR QE  24 no  55.0  35.8 0.891 2.492 1.601  7  1 yes 2.025  6 26 
       1 69 ARG QB  73 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 69 ARG QD  72 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 69 ARG QG  26 no 100.0   0.0 0.000 0.000 0.000  6  0 no  0.000  0  0 
       1 70 GLY QA  71 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 71 ARG QB  70 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 71 ARG QD  38 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.009  0  0 
       1 71 ARG QG  25 no 100.0   0.0 0.000 0.000 0.000  6  0 no  0.000  0  0 
       1 72 CYS QB  69 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 73 ARG QB  68 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 73 ARG QD  37 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 73 ARG QG  36 no 100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 74 LYS QB  67 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 74 LYS QG  66 no 100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
    stop_

save_



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