NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
370111 1blj cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1blj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        72
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      1.4
    _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   0.827
    _Stereo_assign_list.Total_e_high_states  184.942
    _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  11 VAL QG 57 no   85.0  99.8  1.302  1.305 0.003  3  0 no 0.165 0 0 
       1  12 GLU QB 64 no  100.0   0.0  0.000  0.000 0.000  2  0 no 0.000 0 0 
       1  13 LYS QB 49 no  100.0  99.8  0.623  0.624 0.001  5  0 no 0.078 0 0 
       1  14 TRP QB 48 no  100.0   0.0  0.000  0.000 0.000  5  0 no 0.000 0 0 
       1  16 PHE QB 52 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1  20 SER QB 47 no  100.0  99.4  0.024  0.024 0.000  5  0 no 0.042 0 0 
       1  21 ARG QB 46 no   65.0 100.0  0.180  0.180 0.000  5  0 no 0.021 0 0 
       1  23 ASP QB 15 no  100.0  92.8  0.147  0.158 0.011 14  0 no 0.135 0 0 
       1  25 GLU QB 30 no  100.0 100.0  0.441  0.441 0.000  9  2 no 0.031 0 0 
       1  27 GLN QB 45 no  100.0 100.0  1.568  1.568 0.000  5  0 no 0.030 0 0 
       1  28 LEU QB 24 no  100.0  99.0  1.036  1.047 0.011 11  5 no 0.157 0 0 
       1  28 LEU QD  2 no  100.0  99.9 28.743 28.781 0.038 30 14 no 0.742 0 1 
       1  29 LEU QB 19 no  100.0 100.0  0.790  0.790 0.000 12  4 no 0.000 0 0 
       1  29 LEU QD 14 no  100.0 100.0 16.126 16.133 0.008 15  7 no 0.090 0 0 
       1  32 MET QB 26 no   85.0  67.1  0.007  0.010 0.003 10  0 no 0.106 0 0 
       1  33 ASN QB 42 no   10.0  99.6  0.000  0.000 0.000  6  0 no 0.004 0 0 
       1  34 LYS QB 33 no  100.0  99.8  0.530  0.531 0.001  8  0 no 0.146 0 0 
       1  36 GLY QA 34 no  100.0 100.0  0.652  0.652 0.000  8  2 no 0.042 0 0 
       1  38 PHE QB 71 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  39 LEU QB 54 no   90.0  99.5  1.098  1.104 0.005  4  2 no 0.174 0 0 
       1  39 LEU QD  7 no  100.0  99.1  8.155  8.229 0.074 23  4 no 0.342 0 0 
       1  40 ILE QG 72 yes 100.0 100.0  0.197  0.197 0.000  1  1 no 0.000 0 0 
       1  41 ARG QB 41 no   95.0  50.9  0.002  0.004 0.002  6  0 no 0.167 0 0 
       1  42 GLU QB 70 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  43 SER QB 28 no  100.0  98.4  0.427  0.433 0.007  9  0 no 0.131 0 0 
       1  46 ASN QB 22 no   95.0  85.1  0.115  0.135 0.020 11  0 no 0.242 0 0 
       1  48 GLY QA 56 no  100.0  98.5  0.045  0.046 0.001  3  0 no 0.065 0 0 
       1  50 PHE QB 10 no  100.0  99.5  1.807  1.816 0.009 17  0 no 0.107 0 0 
       1  51 SER QB 51 no  100.0 100.0  0.025  0.025 0.000  4  0 no 0.000 0 0 
       1  52 LEU QB 20 no  100.0 100.0  1.059  1.059 0.000 12  5 no 0.012 0 0 
       1  52 LEU QD  4 no  100.0  98.9 19.700 19.912 0.212 28 15 no 0.155 0 0 
       1  53 SER QB 68 no  100.0   0.0  0.000  0.000 0.000  2  2 no 0.000 0 0 
       1  54 VAL QG  9 no  100.0  99.9 19.681 19.706 0.025 23  8 no 0.171 0 0 
       1  55 LYS QB 38 no  100.0  99.8  1.000  1.002 0.002  7  2 no 0.118 0 0 
       1  60 GLN QB 40 no  100.0  99.5  0.239  0.240 0.001  6  0 no 0.055 0 0 
       1  61 GLY QA 63 no   45.0 100.0  0.032  0.032 0.000  2  0 no 0.000 0 0 
       1  62 GLU QB 67 no  100.0  99.9  1.995  1.997 0.003  2  2 no 0.086 0 0 
       1  64 VAL QG  6 no  100.0  95.2  0.778  0.817 0.039 25  4 no 0.174 0 0 
       1  65 LYS QB 25 no  100.0  99.5  0.102  0.102 0.000 10  0 no 0.075 0 0 
       1  66 HIS QB 44 no   85.0  97.5  0.087  0.090 0.002  5  0 no 0.080 0 0 
       1  67 TYR QB 23 no   10.0  87.5  0.002  0.003 0.000 11  1 no 0.059 0 0 
       1  70 ARG QB 16 no  100.0  99.1  0.228  0.230 0.002 13  0 no 0.073 0 0 
       1  71 SER QB 69 no  100.0   0.0  0.000  0.000 0.000  1  0 no 0.000 0 0 
       1  72 LEU QB 62 no   95.0  82.4  0.038  0.047 0.008  2  0 no 0.132 0 0 
       1  72 LEU QD 12 no  100.0  99.9 22.215 22.231 0.017 15  2 no 0.139 0 0 
       1  75 GLY QA 61 no  100.0  98.6  0.183  0.186 0.003  2  0 no 0.120 0 0 
       1  76 GLY QA 53 no  100.0  86.8  0.058  0.067 0.009  4  2 no 0.139 0 0 
       1  77 TYR QB 17 no  100.0  98.9  0.320  0.324 0.003 13  4 no 0.094 0 0 
       1  78 TYR QB 37 no  100.0 100.0  0.001  0.001 0.000  7  0 no 0.054 0 0 
       1  81 PRO QB 60 no  100.0  99.7  1.092  1.095 0.003  2  0 no 0.072 0 0 
       1  85 PHE QB 65 no   35.0 100.0  0.013  0.013 0.000  2  1 no 0.000 0 0 
       1  88 LEU QB 13 no   70.0  82.0  0.002  0.002 0.000 15  5 no 0.108 0 0 
       1  88 LEU QD  3 no  100.0  97.7  3.213  3.289 0.076 29 10 no 0.310 0 0 
       1  89 GLN QB 32 no  100.0 100.0  0.000  0.000 0.000  8  0 no 0.006 0 0 
       1  89 GLN QG 55 no   75.0  90.3  0.138  0.152 0.015  3  0 no 0.223 0 0 
       1  91 LEU QB 31 no   20.0 100.0  0.001  0.001 0.000  9  4 no 0.000 0 0 
       1  91 LEU QD  1 no  100.0  99.8 30.090 30.146 0.056 36 14 no 0.239 0 0 
       1  92 VAL QG  8 no   85.0  35.5  0.030  0.084 0.054 23  5 no 0.215 0 0 
       1  94 HIS QB 39 no   10.0 100.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1  95 TYR QB 29 no    5.0 100.0  0.012  0.012 0.000  9  1 no 0.005 0 0 
       1  99 GLY QA 36 no   30.0  99.8  0.109  0.110 0.000  7  0 no 0.039 0 0 
       1 100 ASP QB 21 no  100.0  99.3  0.190  0.192 0.001 11  0 no 0.104 0 0 
       1 101 GLY QA 59 no   40.0  88.5  0.000  0.000 0.000  2  0 no 0.024 0 0 
       1 102 LEU QB 18 no   95.0   2.8  0.000  0.000 0.000 12  4 no 0.034 0 0 
       1 102 LEU QD  5 no  100.0  99.9  6.310  6.316 0.006 27 10 no 0.116 0 0 
       1 103 CYS QB 50 no  100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
       1 104 GLN QB 43 no   90.0 100.0  0.319  0.320 0.000  6  1 no 0.029 0 0 
       1 106 LEU QB 35 no   45.0 100.0  0.010  0.010 0.000  7  0 no 0.000 0 0 
       1 106 LEU QD 11 no  100.0  99.5 10.423 10.476 0.052 16 11 no 0.262 0 0 
       1 108 LEU QB 27 no  100.0  95.7  0.315  0.329 0.014  9  0 no 0.202 0 0 
       1 109 PRO QG 58 no  100.0 100.0  0.001  0.001 0.000  2  0 no 0.068 0 0 
       1 110 CYS QB 66 no   50.0  76.4  0.090  0.118 0.028  2  2 no 0.742 0 1 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Friday, March 29, 2024 4:50:46 AM GMT (wattos1)