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
442525 2kcu 16097 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kcu


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        142
    _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   0.108
    _Stereo_assign_list.Total_e_high_states  1.926
    _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  46 no 100.0   0.0 0.000 0.001 0.001  6  4 no 0.118 0 0 
       1   3 PHE QB  88 no 100.0   0.0 0.000 0.001 0.001  4  4 no 0.118 0 0 
       1   4 GLU QG 138 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1   6 GLN QB  84 no 100.0   0.0 0.000 0.003 0.003  4  0 no 0.136 0 0 
       1   7 PHE QB  83 no 100.0   0.0 0.000 0.002 0.002  4  0 no 0.125 0 0 
       1   8 VAL QG 137 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1   9 CYS QB 136 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  10 GLU QB 135 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.044 0 0 
       1  10 GLU QG 134 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  11 LEU QB  26 no  40.0  81.3 0.039 0.048 0.009  8  1 no 0.272 0 0 
       1  11 LEU QD   9 no 100.0   0.0 0.000 0.000 0.000 16  0 no 0.000 0 0 
       1  12 LYS QB  14 no 100.0   0.0 0.000 0.000 0.000 12  8 no 0.000 0 0 
       1  12 LYS QE  87 no 100.0   0.0 0.000 0.000 0.000  4  4 no 0.000 0 0 
       1  12 LYS QG  82 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  13 GLU QB  81 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  13 GLU QG  80 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.056 0 0 
       1  14 LEU QB  79 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  14 LEU QD  13 no 100.0   0.0 0.000 0.000 0.000 12  4 no 0.000 0 0 
       1  17 VAL QG  16 no  15.0 100.0 0.027 0.027 0.000 11  6 no 0.000 0 0 
       1  18 PRO QB  51 no  25.0  99.5 0.002 0.002 0.000  5  2 no 0.015 0 0 
       1  18 PRO QD  23 no 100.0   0.0 0.000 0.000 0.000 10  8 no 0.000 0 0 
       1  20 LEU QB 133 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  20 LEU QD  12 no 100.0   0.0 0.000 0.000 0.000 12  4 no 0.000 0 0 
       1  21 LEU QD 132 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  22 ILE QG  45 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1  23 ARG QB  78 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  23 ARG QG  77 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.019 0 0 
       1  25 GLN QG  39 no 100.0   0.0 0.000 0.001 0.001  6  0 no 0.151 0 0 
       1  28 MET QG 131 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  30 GLU QB  76 no   0.0   0.0 0.000 0.001 0.001  4  0 no 0.100 0 0 
       1  30 GLU QG 130 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  31 LEU QB  75 no 100.0   0.0 0.000 0.001 0.001  4  0 no 0.081 0 0 
       1  31 LEU QD  17 no 100.0   0.0 0.000 0.000 0.000 10  0 no 0.000 0 0 
       1  34 LEU QB  38 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.020 0 0 
       1  34 LEU QD  25 no   5.0 100.0 0.005 0.005 0.000  9  0 no 0.000 0 0 
       1  35 PHE QB 129 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  36 GLU QB  37 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1  36 GLU QG  74 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  39 TYR QB  73 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  40 HIS QB  72 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  45 LEU QB  30 no 100.0   0.0 0.000 0.001 0.001  8  4 no 0.072 0 0 
       1  45 LEU QD   8 no  15.0 100.0 0.068 0.068 0.000 18  8 no 0.000 0 0 
       1  46 LEU QB  71 no  70.0  92.6 0.063 0.068 0.005  4  0 no 0.174 0 0 
       1  46 LEU QD   4 no  30.0 100.0 0.101 0.101 0.000 21  7 no 0.000 0 0 
       1  49 GLN QB  44 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.000 0 0 
       1  49 GLN QE  15 no 100.0   0.0 0.000 0.000 0.000 12 10 no 0.000 0 0 
       1  49 GLN QG 128 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  51 LYS QB  20 no 100.0   0.0 0.000 0.001 0.001 10  6 no 0.071 0 0 
       1  51 LYS QD  29 no 100.0   0.0 0.000 0.001 0.001  8  4 no 0.082 0 0 
       1  51 LYS QE  22 no   0.0   0.0 0.000 0.004 0.004 10  8 no 0.129 0 0 
       1  51 LYS QG  70 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  52 SER QB 127 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  53 PRO QB  28 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.033 0 0 
       1  53 PRO QG 126 no   0.0   0.0 0.000 0.002 0.002  2  0 no 0.155 0 0 
       1  58 PHE QB  69 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  61 TYR QB 125 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  64 MET QB 124 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.060 0 0 
       1  64 MET QG 123 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  69 PHE QB 122 no 100.0   0.0 0.000 0.004 0.004  2  0 no 0.175 0 0 
       1  70 GLU QG  68 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  71 VAL QG  24 no 100.0   0.0 0.000 0.000 0.000  9  0 no 0.000 0 0 
       1  75 PHE QB  86 no 100.0   0.0 0.000 0.000 0.000  4  4 no 0.000 0 0 
       1  76 PRO QB  85 no 100.0   0.0 0.000 0.000 0.000  4  2 no 0.000 0 0 
       1  77 VAL QG   2 no  25.0 100.0 0.037 0.037 0.000 22  3 no 0.000 0 0 
       1  78 GLU QB 121 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.019 0 0 
       1  78 GLU QG  67 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  81 VAL QG   1 no 100.0   0.0 0.000 0.000 0.000 26 20 no 0.000 0 0 
       1  82 GLU QB  43 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.076 0 0 
       1  82 GLU QG  66 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  83 GLY QA  21 no 100.0   0.0 0.000 0.000 0.000 10  8 no 0.000 0 0 
       1  84 SER QB  48 no   0.0   0.0 0.000 0.001 0.001  6  6 no 0.072 0 0 
       1  86 ARG QD 120 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  87 VAL QG  27 no 100.0   0.0 0.000 0.000 0.000  8  4 no 0.000 0 0 
       1  88 VAL QG  31 no 100.0   0.0 0.000 0.000 0.000  7  0 no 0.000 0 0 
       1  90 GLY QA 119 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  91 LEU QB 118 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  91 LEU QD  11 no 100.0   0.0 0.000 0.000 0.000 12  4 no 0.000 0 0 
       1  93 PRO QB 117 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.011 0 0 
       1  94 SER QB  65 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  95 GLY QA 116 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  96 LYS QB  42 no 100.0   0.0 0.000 0.000 0.000  6  4 no 0.008 0 0 
       1  96 LYS QD  36 no 100.0   0.0 0.000 0.004 0.004  6  0 no 0.126 0 0 
       1  96 LYS QE  41 no   0.0   0.0 0.000 0.005 0.005  6  4 no 0.310 0 0 
       1  96 LYS QG  64 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.050 0 0 
       1 100 SER QB  47 no 100.0   0.0 0.000 0.000 0.000  6  6 no 0.000 0 0 
       1 101 LEU QB 115 no   0.0   0.0 0.000 0.001 0.001  2  0 no 0.054 0 0 
       1 101 LEU QD  32 no  15.0 100.0 0.031 0.031 0.000  7  2 no 0.000 0 0 
       1 102 TYR QB 141 no 100.0   0.0 0.000 0.000 0.000  2  2 no 0.000 0 0 
       1 108 GLU QB 114 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 108 GLU QG  63 no 100.0   0.0 0.000 0.001 0.001  4  0 no 0.109 0 0 
       1 109 ILE QG 113 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 110 GLU QB  62 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.009 0 0 
       1 110 GLU QG 112 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 112 VAL QG   3 no  60.0 100.0 0.167 0.167 0.000 21  6 no 0.000 0 0 
       1 113 TYR QB  61 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 114 ASP QB  60 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.037 0 0 
       1 116 LEU QB 111 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 116 LEU QD   5 no  30.0 100.0 0.097 0.097 0.000 20  4 no 0.000 0 0 
       1 117 MET QG  59 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 118 LYS QB  58 no  15.0  30.4 0.001 0.005 0.003  4  0 no 0.152 0 0 
       1 118 LYS QD 110 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 118 LYS QG 109 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 119 TRP QB 108 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 120 VAL QG  19 no  45.0 100.0 0.222 0.222 0.000 10  2 no 0.000 0 0 
       1 121 ASP QB  35 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.013 0 0 
       1 122 ASP QB  57 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.089 0 0 
       1 123 ASN QB 107 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 123 ASN QD  50 no 100.0   0.0 0.000 0.007 0.007  5  0 no 0.170 0 0 
       1 125 PHE QB  10 no  30.0  92.4 0.245 0.265 0.020 14  6 no 0.219 0 0 
       1 126 ASP QB 106 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 127 LEU QB  49 no 100.0  99.1 0.369 0.373 0.003  5  0 no 0.126 0 0 
       1 127 LEU QD  34 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1 130 GLU QG 105 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 133 GLU QG 104 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 135 TYR QB 142 no 100.0   0.0 0.000 0.000 0.000  1  0 no 0.000 0 0 
       1 136 LEU QB 103 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 136 LEU QD  56 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 137 ASP QB  40 no 100.0   0.0 0.000 0.000 0.000  6  2 no 0.000 0 0 
       1 138 ASN QB 102 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 139 PRO QB  89 no  10.0  78.7 0.001 0.002 0.000  3  2 no 0.065 0 0 
       1 139 PRO QD 140 no 100.0   0.0 0.000 0.000 0.000  2  2 no 0.000 0 0 
       1 141 GLU QB  55 no 100.0   0.0 0.000 0.002 0.002  4  0 no 0.150 0 0 
       1 141 GLU QG 101 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 144 PRO QB 100 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.024 0 0 
       1 144 PRO QD  99 no   0.0   0.0 0.000 0.009 0.009  2  0 no 0.226 0 0 
       1 144 PRO QG  98 no 100.0   0.0 0.000 0.002 0.002  2  0 no 0.116 0 0 
       1 145 ASP QB  97 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 146 GLN QB  96 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 146 GLN QG  95 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 147 LEU QB  94 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 147 LEU QD   7 no  45.0 100.0 0.259 0.259 0.000 18  6 no 0.000 0 0 
       1 148 ARG QB 139 no 100.0   0.0 0.000 0.000 0.000  2  2 no 0.000 0 0 
       1 150 ARG QG  54 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.022 0 0 
       1 151 VAL QG  18 no 100.0   0.0 0.000 0.000 0.000 10  2 no 0.000 0 0 
       1 152 SER QB  93 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 153 LEU QB  33 no 100.0   0.0 0.000 0.005 0.005  6  0 no 0.161 0 0 
       1 154 MET QB  92 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 154 MET QG  91 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 155 LEU QB  90 no 100.0   0.0 0.000 0.003 0.003  2  0 no 0.167 0 0 
       1 155 LEU QD   6 no  35.0 100.0 0.084 0.084 0.000 20  5 no 0.000 0 0 
       1 156 HIS QB  53 no 100.0   0.0 0.000 0.003 0.003  4  0 no 0.193 0 0 
       1 157 GLU QG  52 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
    stop_

save_



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