NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
468599 1a5j 4114 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1a5j


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        126
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      0.8
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  0.8
    _Stereo_assign_list.Model_count          32
    _Stereo_assign_list.Total_e_low_states   2.380
    _Stereo_assign_list.Total_e_high_states  65.689
    _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 ILE QG 122 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1   3 PRO QD  42 no  100.0   0.0  0.000  0.001 0.001  6 0 no  0.106 0 0 
       1   4 ASP QB  81 no  100.0  78.1  0.057  0.073 0.016  4 0 no  0.443 0 0 
       1   5 LEU QD  80 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1   6 VAL QG  41 no    9.4 100.0  0.007  0.007 0.000  6 0 no  0.000 0 0 
       1   7 LYS QB  79 no  100.0   0.0  0.000  0.016 0.016  4 0 no  0.227 0 0 
       1   8 GLY QA  49 no  100.0   0.0  0.000  0.012 0.012  6 4 no  0.161 0 0 
       1   9 PRO QB 121 no  100.0   0.0  0.000  0.006 0.006  2 0 no  0.211 0 0 
       1   9 PRO QD  48 no  100.0   0.0  0.000  0.000 0.000  6 4 no  0.049 0 0 
       1  10 TRP QB  52 no  100.0  89.5  1.159  1.295 0.136  5 0 no  0.498 0 0 
       1  12 LYS QB  91 no  100.0 100.0  0.479  0.479 0.000  3 0 no  0.058 0 0 
       1  12 LYS QG 120 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  13 GLU QB 119 no  100.0   0.0  0.000  0.032 0.032  2 0 no  0.222 0 0 
       1  13 GLU QG  78 no    0.0   0.0  0.000  0.045 0.045  4 0 no  0.378 0 0 
       1  14 GLU QB  40 no  100.0   0.0  0.000  0.005 0.005  6 0 no  0.257 0 0 
       1  14 GLU QG  39 no    0.0   0.0  0.000  0.017 0.017  6 0 no  0.284 0 0 
       1  15 ASP QB  77 no   62.5  80.1  0.126  0.158 0.031  4 0 no  0.492 0 0 
       1  16 GLN QB  76 no  100.0  87.9  0.504  0.574 0.069  4 0 no  0.452 0 0 
       1  16 GLN QG  38 no  100.0   0.0  0.000  0.033 0.033  6 0 no  0.239 0 0 
       1  17 LYS QB  13 no  100.0   0.0  0.000  0.000 0.000 12 8 no  0.000 0 0 
       1  17 LYS QG  87 no  100.0   0.0  0.000  0.000 0.000  4 4 no  0.000 0 0 
       1  18 VAL QG   7 no  100.0 100.0  1.188  1.188 0.000 12 1 no  0.000 0 0 
       1  19 ILE QG 118 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  20 GLU QG  75 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1  21 LEU QB  74 no  100.0 100.0  0.026  0.026 0.000  4 0 no  0.000 0 0 
       1  21 LEU QD   4 no  100.0   0.0  0.000  0.000 0.000 16 8 no  0.000 0 0 
       1  22 VAL QG   2 no   12.5 100.0  0.010  0.010 0.000 16 1 no  0.000 0 0 
       1  23 LYS QG 117 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.017 0 0 
       1  24 LYS QB  29 no   62.5  76.5  0.017  0.022 0.005  7 2 no  0.196 0 0 
       1  24 LYS QD  84 no  100.0   0.0  0.000  0.000 0.000  4 2 no  0.000 0 0 
       1  24 LYS QE 123 no    0.0   0.0  0.000  0.000 0.000  2 2 no  0.070 0 0 
       1  24 LYS QG  73 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1  25 TYR QB  21 no  100.0 100.0  0.541  0.541 0.000  8 2 no  0.003 0 0 
       1  25 TYR QD  90 no  100.0 100.0  6.469  6.469 0.000  3 0 no  0.028 0 0 
       1  25 TYR QE  43 no  100.0 100.0 36.637 36.640 0.004  6 2 no  0.127 0 0 
       1  26 GLY QA  72 no  100.0   0.0  0.000  0.042 0.042  4 0 no  0.248 0 0 
       1  28 LYS QB 116 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  28 LYS QD 115 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.029 0 0 
       1  29 GLN QB  89 no  100.0   0.0  0.000  0.000 0.000  3 0 no  0.000 0 0 
       1  29 GLN QE  83 no  100.0   0.0  0.000  0.000 0.000  4 2 no  0.053 0 0 
       1  29 GLN QG  26 no  100.0   0.0  0.000  0.000 0.000  8 4 no  0.000 0 0 
       1  30 TRP QB  51 no  100.0  94.0  0.132  0.141 0.008  5 0 no  0.262 0 0 
       1  32 LEU QD  25 no  100.0   0.0  0.000  0.000 0.000  8 4 no  0.000 0 0 
       1  33 ILE QG  71 no  100.0   0.0  0.000  0.002 0.002  4 0 no  0.117 0 0 
       1  35 LYS QB  37 no  100.0   0.0  0.000  0.013 0.013  6 0 no  0.257 0 0 
       1  36 HIS QB  70 no  100.0 100.0  0.070  0.070 0.000  4 0 no  0.000 0 0 
       1  37 LEU QD   3 no   65.6 100.0  0.016  0.016 0.000 16 4 no  0.000 0 0 
       1  38 LYS QG  69 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.088 0 0 
       1  39 GLY QA 114 no  100.0   0.0  0.000  0.010 0.010  2 0 no  0.159 0 0 
       1  40 ARG QB 113 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  40 ARG QD 112 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.020 0 0 
       1  40 ARG QG 111 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.040 0 0 
       1  41 LEU QB  68 no  100.0  98.4  1.508  1.533 0.025  4 0 no  0.295 0 0 
       1  41 LEU QD 110 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  42 GLY QA 109 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  43 LYS QB  67 no    0.0   0.0  0.000  0.002 0.002  4 0 no  0.236 0 0 
       1  45 CYS QB  66 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1  46 ARG QG  36 no  100.0   0.0  0.000  0.001 0.001  6 0 no  0.119 0 0 
       1  47 GLU QG  24 no  100.0   0.0  0.000  0.000 0.000  8 4 no  0.040 0 0 
       1  49 TRP QB 108 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  50 HIS QB  65 no  100.0   0.0  0.000  0.002 0.002  4 0 no  0.171 0 0 
       1  51 ASN QB  47 no  100.0   0.0  0.000  0.131 0.131  6 4 no  0.425 0 0 
       1  51 ASN QD  12 no    0.0   0.0  0.000  0.074 0.074 12 8 no  0.493 0 0 
       1  56 GLU QB 107 no    0.0   0.0  0.000  0.007 0.007  2 0 no  0.278 0 0 
       1  56 GLU QG  64 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1  57 VAL QG  35 no  100.0   0.0  0.000  0.000 0.000  6 0 no  0.000 0 0 
       1  58 LYS QG 106 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  59 LYS QB  63 no  100.0   0.0  0.000  0.006 0.006  4 0 no  0.150 0 0 
       1  60 SER QB  62 no  100.0   0.0  0.000  0.010 0.010  4 0 no  0.199 0 0 
       1  62 TRP QB  34 no  100.0  90.5  0.670  0.741 0.071  6 0 no  0.367 0 0 
       1  64 GLU QG  61 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1  65 GLU QG  60 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0 0 
       1  66 GLU QB  88 no  100.0 100.0  0.508  0.508 0.000  3 0 no  0.000 0 0 
       1  66 GLU QG 105 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.030 0 0 
       1  67 ASP QB  20 no  100.0   0.0  0.000  0.007 0.007  8 0 no  0.089 0 0 
       1  68 ARG QB 104 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.035 0 0 
       1  68 ARG QD  59 no  100.0   0.0  0.000  0.007 0.007  4 0 no  0.105 0 0 
       1  68 ARG QG  33 no  100.0   0.0  0.000  0.000 0.000  6 0 no  0.064 0 0 
       1  69 ILE QG  58 no  100.0   0.0  0.000  0.006 0.006  4 0 no  0.124 0 0 
       1  70 ILE QG 103 no  100.0   0.0  0.000  0.014 0.014  2 0 no  0.264 0 0 
       1  71 PHE QB  19 no  100.0   0.0  0.000  0.002 0.002  8 0 no  0.106 0 0 
       1  71 PHE QE 126 yes  75.0  83.5  2.451  2.937 0.486  1 0 yes 1.891 6 7 
       1  74 HIS QB  32 no  100.0  99.6  0.003  0.003 0.000  6 0 no  0.119 0 0 
       1  75 LYS QE 102 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  75 LYS QG  57 no  100.0   0.0  0.000  0.001 0.001  4 0 no  0.098 0 0 
       1  76 VAL QG   5 no  100.0   0.0  0.000  0.000 0.000 13 2 no  0.000 0 0 
       1  77 LEU QB  28 no  100.0  98.1  0.979  0.998 0.019  7 0 no  0.226 0 0 
       1  77 LEU QD  14 no  100.0   0.0  0.000  0.000 0.000 10 2 no  0.000 0 0 
       1  78 GLY QA 101 no  100.0   0.0  0.000  0.014 0.014  2 0 no  0.159 0 0 
       1  79 ASN QB  46 no  100.0   0.0  0.000  0.051 0.051  6 4 no  0.297 0 0 
       1  79 ASN QD  86 no  100.0   0.0  0.000  0.000 0.000  4 4 no  0.093 0 0 
       1  80 ARG QB  56 no  100.0   0.0  0.000  0.009 0.009  4 0 no  0.258 0 0 
       1  80 ARG QG  18 no  100.0   0.0  0.000  0.116 0.116  8 0 no  0.492 0 0 
       1  81 TRP QB   6 no  100.0  97.7  4.498  4.602 0.104 12 0 no  0.250 0 0 
       1  84 ILE QG  55 no  100.0   0.0  0.000  0.016 0.016  4 0 no  0.206 0 0 
       1  86 LYS QB  27 no   75.0  10.5  0.004  0.039 0.035  7 0 no  0.234 0 0 
       1  86 LYS QG 100 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  87 LEU QB  17 no  100.0   0.0  0.000  0.000 0.000  8 0 no  0.000 0 0 
       1  87 LEU QD  50 no  100.0   0.0  0.000  0.000 0.000  5 0 no  0.000 0 0 
       1  88 LEU QB 125 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000 0 0 
       1  88 LEU QD  99 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1  89 PRO QB 124 no   90.6  87.6  0.177  0.202 0.025  1 0 no  0.360 0 0 
       1  91 ARG QB   8 no  100.0   0.0  0.000  0.005 0.005 12 2 no  0.277 0 0 
       1  91 ARG QD  82 no  100.0   0.0  0.000  0.002 0.002  4 2 no  0.159 0 0 
       1  94 ASN QB  23 no    0.0   0.0  0.000  0.041 0.041  8 4 no  0.246 0 0 
       1  94 ASN QD  22 no  100.0   0.0  0.000  0.003 0.003  8 4 no  0.152 0 0 
       1  96 VAL QG   1 no  100.0 100.0  1.642  1.642 0.000 30 4 no  0.000 0 0 
       1  97 LYS QB  54 no  100.0   0.0  0.000  0.041 0.041  4 0 no  0.258 0 0 
       1  97 LYS QD  53 no  100.0   0.0  0.000  0.002 0.002  4 0 no  0.090 0 0 
       1  97 LYS QG  15 no  100.0   0.0  0.000  0.000 0.000 10 4 no  0.029 0 0 
       1  98 ASN QB  10 no  100.0   0.0  0.000  0.062 0.062 12 4 no  0.264 0 0 
       1  98 ASN QD  45 no  100.0   0.0  0.000  0.001 0.001  6 4 no  0.067 0 0 
       1  99 HIS QB  31 no  100.0   0.0  0.000  0.029 0.029  6 0 no  0.240 0 0 
       1 100 TRP QB  16 no  100.0  91.9  1.014  1.104 0.089  8 0 no  0.303 0 0 
       1 101 ASN QB   9 no  100.0  93.5  2.415  2.583 0.168 12 4 no  0.332 0 0 
       1 101 ASN QD  11 no  100.0   0.0  0.000  0.008 0.008 12 8 no  0.127 0 0 
       1 102 SER QB  98 no    0.0   0.0  0.000  0.061 0.061  2 0 no  0.252 0 0 
       1 104 ILE QG  30 no  100.0   0.0  0.000  0.000 0.000  6 0 no  0.000 0 0 
       1 105 LYS QB  44 no  100.0   0.0  0.000  0.000 0.000  6 4 no  0.054 0 0 
       1 105 LYS QD  97 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1 105 LYS QE  85 no  100.0   0.0  0.000  0.000 0.000  4 4 no  0.054 0 0 
       1 106 ARG QB  96 no  100.0   0.0  0.000  0.029 0.029  2 0 no  0.279 0 0 
       1 107 LYS QB  95 no  100.0   0.0  0.000  0.033 0.033  2 0 no  0.464 0 0 
       1 107 LYS QG  94 no    0.0   0.0  0.000  0.058 0.058  2 0 no  0.354 0 0 
       1 108 VAL QG  93 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000 0 0 
       1 109 ASP QB  92 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.061 0 0 
    stop_

save_



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