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
450181 2pxg 6797 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2pxg


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        74
    _Stereo_assign_list.Swap_count           20
    _Stereo_assign_list.Swap_percentage      27.0
    _Stereo_assign_list.Deassign_count       11
    _Stereo_assign_list.Deassign_percentage  14.9
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   74.089
    _Stereo_assign_list.Total_e_high_states  290.010
    _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   5 GLY QA 69 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.016  0  0 
       1  11 PRO QD 68 no  100.0   0.0  0.000  0.003  0.003  2 0 no  0.108  0  0 
       1  13 TYR QD 67 no   80.0  99.7  0.069  0.069  0.000  2 0 no  0.060  0  0 
       1  14 GLN QB 39 yes 100.0  97.8  1.437  1.469  0.032  3 0 no  0.454  0  0 
       1  14 GLN QG 66 no  100.0   0.0  0.000  0.003  0.003  2 0 no  0.201  0  0 
       1  17 LEU QB 65 no  100.0   0.0  0.000  0.001  0.001  2 0 no  0.123  0  0 
       1  17 LEU QD 38 no   55.0  37.6  0.030  0.079  0.050  3 0 no  0.738  0  4 
       1  18 ILE QG 64 no  100.0   0.0  0.000  0.010  0.010  2 0 no  0.262  0  0 
       1  20 GLN QB 63 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.082  0  0 
       1  23 VAL QG  1 no  100.0  81.6 13.967 17.115  3.149 22 7 yes 2.331  1  2 
       1  24 GLU QB 34 no    0.0   0.0  0.000  0.006  0.006  4 0 no  0.240  0  0 
       1  25 GLN QB 62 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
       1  26 LEU QB 11 yes 100.0  85.4  1.651  1.932  0.281  8 2 no  0.989  0  7 
       1  26 LEU QD  2 no  100.0 100.0  4.567  4.567  0.000 21 9 no  0.000  0  0 
       1  27 GLN QB 33 yes 100.0  98.3  0.726  0.738  0.013  4 0 no  0.280  0  0 
       1  28 VAL QG 16 no  100.0 100.0  2.151  2.151  0.000  7 3 no  0.000  0  0 
       1  30 GLN QB 61 no  100.0   0.0  0.000  0.004  0.004  2 0 no  0.194  0  0 
       1  32 LYS QG 60 no  100.0   0.0  0.000  0.003  0.003  2 0 no  0.217  0  0 
       1  33 GLN QB 59 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.032  0  0 
       1  34 GLN QB 20 yes 100.0  99.8  1.748  1.750  0.003  5 0 no  0.119  0  0 
       1  34 GLN QG 58 no  100.0   0.0  0.000  0.001  0.001  2 0 no  0.075  0  0 
       1  35 VAL QG  4 no  100.0 100.0  1.008  1.008  0.000 14 4 no  0.000  0  0 
       1  38 LEU QB 13 yes 100.0 100.0  4.035  4.037  0.001  7 0 no  0.060  0  0 
       1  38 LEU QD 32 no  100.0 100.0  1.306  1.306  0.000  4 0 no  0.000  0  0 
       1  39 LEU QB  8 yes 100.0  99.2  5.200  5.243  0.043 10 3 no  0.252  0  0 
       1  39 LEU QD  3 no  100.0  54.9 25.460 46.363 20.903 16 7 yes 5.822 20 25 
       1  42 PRO QD 31 no  100.0   0.0  0.000  0.002  0.002  4 0 no  0.098  0  0 
       1  42 PRO QG 73 yes 100.0  99.6  0.507  0.509  0.002  1 0 no  0.107  0  0 
       1  43 SER QB 57 no  100.0   0.0  0.000  0.001  0.001  2 0 no  0.093  0  0 
       1  45 PRO QD 30 no  100.0   0.0  0.000  0.007  0.007  4 0 no  0.152  0  0 
       1  47 PRO QD 29 no  100.0   0.0  0.000  0.003  0.003  4 0 no  0.110  0  0 
       1  47 PRO QG 56 yes 100.0 100.0  1.950  1.950  0.001  2 0 no  0.073  0  0 
       1  48 PHE QB 37 yes 100.0  99.2  1.630  1.643  0.013  3 0 no  0.192  0  0 
       1  48 PHE QD 55 no  100.0  99.3  1.617  1.629  0.012  2 0 no  0.199  0  0 
       1  49 HIS QB 54 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.049  0  0 
       1  51 GLN QB 28 yes 100.0  99.0  1.750  1.768  0.018  4 0 no  0.293  0  0 
       1  51 GLN QG 53 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.015  0  0 
       1  52 ARG QB  6 yes  95.0  26.7  1.788  6.692  4.904 12 3 yes 3.036 19 20 
       1  52 ARG QG 17 no  100.0   0.0  0.000  0.003  0.003  6 0 no  0.113  0  0 
       1  53 TRP QB 52 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.009  0  0 
       1  54 ASP QB 51 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.033  0  0 
       1  55 TYR QB 50 no  100.0   0.0  0.000  0.004  0.004  2 0 no  0.116  0  0 
       1  55 TYR QE 72 no   70.0  22.7  0.159  0.703  0.544  1 0 yes 1.627  5 10 
       1  57 SER QB 27 no  100.0   0.0  0.000  0.009  0.009  4 0 no  0.214  0  0 
       1  60 ARG QB 49 no    0.0   0.0  0.000  0.000  0.000  2 0 no  0.068  0  0 
       1  61 VAL QG 19 no  100.0 100.0  2.545  2.545  0.000  5 0 no  0.000  0  0 
       1  62 ASP QB 26 no  100.0   0.0  0.000  0.001  0.001  4 0 no  0.068  0  0 
       1  64 LEU QD 25 no   65.0 100.0  0.082  0.082  0.000  4 0 no  0.000  0  0 
       1  68 GLU QB 48 no  100.0   0.0  0.000  0.011  0.011  2 0 no  0.263  0  0 
       1  69 ILE QG 10 yes  90.0  23.0  1.594  6.940  5.346  8 1 yes 4.413 16 28 
       1  71 ASN QB 47 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
       1  72 PHE QD 74 yes 100.0 100.0  1.056  1.056  0.000  1 1 no  0.000  0  0 
       1  72 PHE QE 35 yes 100.0 100.0 13.163 13.165  0.003  4 2 no  0.207  0  0 
       1  74 VAL QG  7 no  100.0  54.4  6.558 12.057  5.499 11 1 no  0.045  0  0 
       1  75 PHE QB 18 yes 100.0 100.0  3.511  3.512  0.001  5 0 no  0.097  0  0 
       1  75 PHE QD  9 no   50.0   9.1  1.655 18.195 16.540  8 1 yes 3.967 48 61 
       1  75 PHE QE 40 no   50.0  37.6  0.303  0.806  0.503  3 2 yes 1.076  2 10 
       1  76 PHE QB 46 no  100.0   0.0  0.000  0.002  0.002  2 0 no  0.076  0  0 
       1  76 PHE QD 14 no  100.0 100.0 30.930 30.941  0.010  7 2 no  0.252  0  0 
       1  76 PHE QE 15 no  100.0 100.0 50.883 50.886  0.002  7 3 no  0.145  0  0 
       1  80 GLN QB 24 yes 100.0  99.6  2.354  2.364  0.010  4 0 no  0.218  0  0 
       1  81 VAL QG  5 no  100.0 100.0  4.136  4.136  0.000 13 5 no  0.000  0  0 
       1  82 VAL QG 12 no  100.0 100.0 11.130 11.130  0.000  7 0 no  0.000  0  0 
       1  83 ARG QB 45 yes 100.0 100.0  1.198  1.199  0.000  2 0 no  0.060  0  0 
       1  84 TRP QB 44 no  100.0   0.0  0.000  0.015  0.015  2 0 no  0.330  0  0 
       1  86 GLY QA 43 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.050  0  0 
       1  88 TYR QB 23 no  100.0   0.0  0.000  1.652  1.652  4 0 yes 2.289  9 17 
       1  88 TYR QD 36 yes  95.0  78.2  0.264  0.338  0.074  3 0 yes 1.214  1  1 
       1  88 TYR QE 71 yes  90.0  90.2  6.338  7.030  0.692  2 2 yes 1.645  2  2 
       1  89 PHE QD 70 no   60.0  27.5  5.173 18.837 13.664  2 2 yes 4.997 27 27 
       1  90 PRO QD 22 yes 100.0  95.0  0.294  0.309  0.015  4 0 no  0.239  0  0 
       1 101 PRO QD 42 no  100.0   0.0  0.000  0.005  0.005  2 0 no  0.219  0  0 
       1 105 GLY QA 41 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.028  0  0 
       1 117 GLY QA 21 no  100.0   0.0  0.000  0.015  0.015  4 0 no  0.225  0  0 
    stop_

save_



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