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
447502 2kpt 16569 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kpt


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        130
    _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   0.280
    _Stereo_assign_list.Total_e_high_states  181.420
    _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 LEU QD  69 no  75.0  99.9  1.228  1.230 0.002  7  0 no 0.126 0 0 
       1   8 GLU QB 127 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  10 PRO QB 126 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.081 0 0 
       1  10 PRO QD 125 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  10 PRO QG 124 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.013 0 0 
       1  11 GLU QB 123 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  13 TYR QB 108 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.023 0 0 
       1  14 GLN QB 113 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  14 GLN QE 112 no  95.0  87.2  0.006  0.007 0.001  4  2 no 0.349 0 0 
       1  15 ASP QB  82 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.024 0 0 
       1  16 ASN QB  24 no  70.0  99.6  0.208  0.208 0.001 17  5 no 0.086 0 0 
       1  16 ASN QD  17 no  90.0  99.3  0.575  0.579 0.004 20  9 no 0.104 0 0 
       1  17 VAL QG  13 no 100.0 100.0  8.744  8.745 0.001 28  3 no 0.068 0 0 
       1  19 ASP QB 107 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.047 0 0 
       1  20 TYR QB  34 no 100.0 100.0  1.256  1.256 0.000 14  4 no 0.058 0 0 
       1  23 GLN QB  81 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.033 0 0 
       1  23 GLN QE  90 no 100.0  99.9  0.181  0.181 0.000  5  0 no 0.061 0 0 
       1  24 ILE QG 122 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  25 SER QB  54 no 100.0   0.0  0.000  0.000 0.000 10  2 no 0.065 0 0 
       1  28 ASP QB  22 no 100.0  99.9  1.164  1.165 0.001 17  2 no 0.097 0 0 
       1  29 ILE QG  61 no 100.0   0.0  0.000  0.001 0.001  8  0 no 0.044 0 0 
       1  31 ASN QB  80 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  31 ASN QD  79 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.104 0 0 
       1  32 ILE QG 106 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  33 GLN QB 111 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.000 0 0 
       1  33 GLN QE  89 no 100.0   0.0  0.000  0.000 0.000  6  4 no 0.086 0 0 
       1  33 GLN QG 105 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  36 ILE QG  78 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  37 ASP QB 104 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.067 0 0 
       1  38 ASP QB  60 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.000 0 0 
       1  39 VAL QG  12 no 100.0 100.0 10.535 10.535 0.000 29  0 no 0.039 0 0 
       1  40 LYS QB  37 no 100.0  99.6  0.275  0.276 0.001 14  6 no 0.076 0 0 
       1  40 LYS QD 110 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.069 0 0 
       1  40 LYS QE  27 no 100.0   0.0  0.000  0.001 0.001 16 12 no 0.104 0 0 
       1  40 LYS QG  29 no  95.0  99.8  0.172  0.172 0.000 15  3 no 0.055 0 0 
       1  43 GLU QB  41 no   5.0 100.0  0.107  0.107 0.000 13  6 no 0.027 0 0 
       1  43 GLU QG 103 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  44 GLN QE 121 no  75.0 100.0  0.441  0.442 0.000  2  0 no 0.042 0 0 
       1  44 GLN QG 102 no 100.0   0.0  0.000  0.007 0.007  4  0 no 0.192 0 0 
       1  45 LYS QB  46 no 100.0  99.8  1.377  1.379 0.002 11  1 no 0.084 0 0 
       1  45 LYS QD  63 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.000 0 0 
       1  45 LYS QG  20 no 100.0  99.8  1.340  1.342 0.002 19  9 no 0.085 0 0 
       1  46 VAL QG   5 no 100.0 100.0 13.523 13.525 0.002 41 19 no 0.076 0 0 
       1  47 ILE QG  62 no 100.0   0.0  0.000  0.000 0.000  8  2 no 0.094 0 0 
       1  48 PHE QB  33 no  25.0  64.0  0.023  0.036 0.013 14  3 no 0.170 0 0 
       1  49 VAL QG  10 no 100.0 100.0  6.803  6.803 0.000 32  4 no 0.029 0 0 
       1  50 VAL QG  14 no 100.0  99.9 13.479 13.491 0.012 28  5 no 0.304 0 0 
       1  51 PHE QB  51 no 100.0 100.0  0.228  0.228 0.000 10  0 no 0.000 0 0 
       1  52 LEU QB  39 no 100.0  99.8  0.132  0.132 0.000 13  3 no 0.051 0 0 
       1  52 LEU QD   6 no 100.0 100.0 16.743 16.748 0.004 39  8 no 0.147 0 0 
       1  54 SER QB  77 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.001 0 0 
       1  55 PHE QB  88 no 100.0   0.0  0.000  0.001 0.001  6  4 no 0.079 0 0 
       1  56 ASP QB  86 no   0.0   0.0  0.000  0.004 0.004  6  2 no 0.149 0 0 
       1  58 VAL QG  11 no 100.0 100.0 24.690 24.695 0.005 32  7 no 0.152 0 0 
       1  60 PRO QB  30 no  30.0  26.3  0.004  0.016 0.012 15  4 no 0.184 0 0 
       1  60 PRO QD  50 no 100.0   0.0  0.000  0.000 0.000 10  0 no 0.000 0 0 
       1  60 PRO QG  28 no  90.0  99.8  0.051  0.051 0.000 15  2 no 0.029 0 0 
       1  61 GLU QB 101 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  61 GLU QG  67 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.041 0 0 
       1  63 TRP QB  21 no 100.0  99.9  2.190  2.192 0.002 18  3 no 0.098 0 0 
       1  65 GLN QB 100 no 100.0   0.0  0.000  0.002 0.002  4  0 no 0.090 0 0 
       1  65 GLN QE 115 no   0.0   0.0  0.000  0.002 0.002  4  4 no 0.120 0 0 
       1  65 GLN QG 120 no   0.0   0.0  0.000  0.002 0.002  2  0 no 0.101 0 0 
       1  66 GLN QB  99 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  66 GLN QE 109 no 100.0   0.0  0.000  0.000 0.000  4  2 no 0.037 0 0 
       1  66 GLN QG  59 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.005 0 0 
       1  68 LEU QB  36 no  45.0  98.9  0.337  0.341 0.004 14  6 no 0.161 0 0 
       1  68 LEU QD   3 no  90.0  99.4  7.752  7.796 0.044 44 15 no 0.372 0 0 
       1  69 GLN QE 130 no 100.0   0.0  0.000  0.001 0.001  2  2 no 0.148 0 0 
       1  69 GLN QG  98 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  71 ASN QB  42 no 100.0   0.0  0.000  0.010 0.010 12  2 no 0.198 0 0 
       1  71 ASN QD  45 no 100.0   0.0  0.000  0.002 0.002 12  4 no 0.130 0 0 
       1  74 GLY QA  49 no  90.0  99.3  0.447  0.450 0.003 10  0 no 0.236 0 0 
       1  75 ASN QB  87 no 100.0   0.0  0.000  0.001 0.001  6  4 no 0.081 0 0 
       1  75 ASN QD  85 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.065 0 0 
       1  76 VAL QG   7 no 100.0 100.0  7.527  7.529 0.002 36 10 no 0.082 0 0 
       1  77 LEU QB  84 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  77 LEU QD   1 no  95.0  99.7  8.488  8.510 0.023 50 13 no 0.298 0 0 
       1  79 TYR QB  15 no 100.0  99.7  1.596  1.600 0.005 22 10 no 0.298 0 0 
       1  81 LEU QB  26 no  95.0   0.0  0.000  0.000 0.000 16  8 no 0.022 0 0 
       1  81 LEU QD   2 no 100.0  99.9  7.498  7.506 0.008 46 13 no 0.130 0 0 
       1  83 PRO QB  97 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  83 PRO QD 119 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  83 PRO QG 129 no 100.0   0.0  0.000  0.001 0.001  2  2 no 0.054 0 0 
       1  84 GLU QB  96 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  85 GLU QB  76 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.080 0 0 
       1  86 ARG QG  95 no 100.0   0.0  0.000  0.003 0.003  4  0 no 0.130 0 0 
       1  87 GLN QB  58 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.045 0 0 
       1  87 GLN QE 114 no 100.0   0.0  0.000  0.001 0.001  4  4 no 0.079 0 0 
       1  87 GLN QG  83 no 100.0   0.0  0.000  0.000 0.000  6  2 no 0.000 0 0 
       1  88 TYR QB  19 no  70.0  99.9  0.023  0.023 0.000 19  9 no 0.016 0 0 
       1  89 GLY QA  44 no 100.0 100.0  0.168  0.168 0.000 12  4 no 0.000 0 0 
       1  90 ILE QG  53 no 100.0   0.0  0.000  0.001 0.001 10  2 no 0.060 0 0 
       1  91 GLN QB  25 no 100.0 100.0  0.718  0.718 0.000 16  5 no 0.060 0 0 
       1  91 GLN QE  66 no 100.0   0.0  0.000  0.000 0.000  8  4 no 0.058 0 0 
       1  91 GLN QG  57 no 100.0   0.0  0.000  0.000 0.000  8  0 no 0.043 0 0 
       1  92 GLY QA  16 no  80.0  99.6  0.200  0.201 0.001 20  9 no 0.078 0 0 
       1  93 GLY QA  65 no  25.0 100.0  0.005  0.005 0.000  8  4 no 0.000 0 0 
       1  95 GLN QB  38 no 100.0 100.0  0.928  0.928 0.000 13  3 no 0.000 0 0 
       1  95 GLN QE 118 no 100.0   0.0  0.000  0.019 0.019  2  0 no 0.227 0 0 
       1  95 GLN QG 117 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  96 TRP QB  40 no 100.0  98.5  0.099  0.100 0.002 13  6 no 0.176 0 0 
       1  98 ASP QB  75 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.107 0 0 
       1 100 GLU QB  31 no  80.0  98.7  0.144  0.146 0.002 14  2 no 0.095 0 0 
       1 101 LEU QB  35 no 100.0 100.0  0.455  0.455 0.000 14  5 no 0.025 0 0 
       1 101 LEU QD   9 no 100.0 100.0  7.495  7.498 0.002 33 13 no 0.202 0 0 
       1 102 ASP QB  74 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.081 0 0 
       1 105 ASN QD 116 no 100.0   0.0  0.000  0.000 0.000  2  0 no 0.041 0 0 
       1 106 ASN QB  73 no 100.0   0.0  0.000  0.003 0.003  6  0 no 0.099 0 0 
       1 106 ASN QD  68 no  50.0  99.6  0.449  0.451 0.002  7  0 no 0.147 0 0 
       1 109 PHE QB  48 no  80.0 100.0  0.132  0.133 0.000 10  0 no 0.035 0 0 
       1 110 GLN QB  94 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 110 GLN QE  93 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.009 0 0 
       1 110 GLN QG  92 no   0.0   0.0  0.000  0.003 0.003  4  0 no 0.164 0 0 
       1 112 LEU QB  32 no 100.0 100.0  0.433  0.433 0.000 14  3 no 0.007 0 0 
       1 112 LEU QD   8 no 100.0 100.0 11.034 11.034 0.001 34  5 no 0.045 0 0 
       1 113 SER QB  91 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 114 GLN QB  47 no  90.0  98.1  0.473  0.482 0.009 11  2 no 0.151 0 0 
       1 115 GLU QB  72 no 100.0 100.0  0.228  0.228 0.000  6  0 no 0.000 0 0 
       1 116 ASP QB  52 no 100.0   0.0  0.000  0.001 0.001 10  2 no 0.117 0 0 
       1 117 TRP QB  23 no 100.0  62.7  0.011  0.017 0.007 17  4 no 0.130 0 0 
       1 119 GLY QA  64 no 100.0   0.0  0.000  0.001 0.001  8  4 no 0.083 0 0 
       1 122 LEU QB  43 no 100.0   0.0  0.000  0.001 0.001 12  4 no 0.083 0 0 
       1 124 LEU QB  55 no 100.0   0.0  0.000  0.000 0.000 10  4 no 0.000 0 0 
       1 124 LEU QD   4 no 100.0 100.0 14.881 14.883 0.002 41 13 no 0.105 0 0 
       1 126 GLU QG  56 no 100.0   0.0  0.000  0.004 0.004  8  0 no 0.135 0 0 
       1 127 SER QB  71 no 100.0   0.0  0.000  0.001 0.001  6  0 no 0.087 0 0 
       1 128 VAL QG  18 no  90.0  99.5  2.613  2.625 0.012 19  0 no 0.297 0 0 
       1 139 SER QB 128 no 100.0   0.0  0.000  0.000 0.000  2  2 no 0.045 0 0 
       1 141 LEU QD  70 no  60.0  99.4  1.533  1.542 0.009  7  2 no 0.272 0 0 
    stop_

save_



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