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
449369 2osq 7383 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2osq


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        90
    _Stereo_assign_list.Swap_count           29
    _Stereo_assign_list.Swap_percentage      32.2
    _Stereo_assign_list.Deassign_count       14
    _Stereo_assign_list.Deassign_percentage  15.6
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   24.771
    _Stereo_assign_list.Total_e_high_states  297.978
    _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  1 GLU QB 78 no   55.0  50.0  0.043  0.086 0.043  4  0 no  0.301  0  0 
       1  1 GLU QG 77 no   90.0  82.7  0.044  0.053 0.009  4  0 no  0.426  0  0 
       1  2 LEU QB 35 no  100.0 100.0  1.120  1.120 0.000 10  3 no  0.004  0  0 
       1  2 LEU QD 31 no  100.0 100.0  8.175  8.175 0.000 10  1 no  0.034  0  0 
       1  3 SER QB 18 no  100.0 100.0  2.272  2.272 0.001 12  0 no  0.036  0  0 
       1  4 ASN QB 34 no   65.0  32.1  0.406  1.265 0.859 10  3 yes 1.418 13 13 
       1  4 ASN QD 13 yes 100.0  99.5  0.850  0.855 0.005 15  3 no  0.112  0  0 
       1  6 ARG QB 39 no  100.0 100.0  0.721  0.721 0.000  9  0 no  0.023  0  0 
       1  7 LEU QB 11 no  100.0 100.0  3.791  3.793 0.001 16  4 no  0.057  0  0 
       1  7 LEU QD  1 yes 100.0 100.0 25.023 25.024 0.001 35  4 no  0.060  0  0 
       1  8 PHE QB 12 no  100.0 100.0  1.525  1.526 0.001 15  0 no  0.068  0  0 
       1  9 VAL QG  9 no  100.0 100.0 12.604 12.604 0.000 17  0 no  0.021  0  0 
       1 11 PRO QB 88 no  100.0 100.0  0.149  0.149 0.000  2  0 no  0.000  0  0 
       1 12 PHE QB 41 yes 100.0  99.6  4.578  4.599 0.020  9  2 no  0.185  0  0 
       1 13 PRO QB 76 yes 100.0 100.0  1.268  1.268 0.000  4  0 no  0.000  0  0 
       1 13 PRO QG 30 no  100.0 100.0  2.641  2.641 0.000 10  1 no  0.000  0  0 
       1 14 LEU QB 82 no  100.0 100.0  0.468  0.468 0.000  3  0 no  0.000  0  0 
       1 14 LEU QD 68 yes  75.0  83.2  0.195  0.235 0.040  5  0 no  0.360  0  0 
       1 15 ASP QB 69 no   75.0  84.1  0.261  0.310 0.049  5  1 no  0.460  0  0 
       1 16 VAL QG  4 no  100.0  98.4 15.012 15.250 0.238 24  4 no  0.204  0  0 
       1 17 GLN QB 71 no  100.0 100.0  2.299  2.299 0.000  5  2 no  0.020  0  0 
       1 17 GLN QE 36 no  100.0  99.8  2.237  2.241 0.004 10  6 no  0.191  0  0 
       1 17 GLN QG 33 no  100.0  96.6  0.206  0.214 0.007 10  3 no  0.262  0  0 
       1 18 GLU QB 47 yes 100.0 100.0  3.255  3.255 0.000  8  5 no  0.028  0  0 
       1 18 GLU QG 32 yes 100.0 100.0  2.873  2.874 0.001 10  3 no  0.067  0  0 
       1 19 SER QB 46 no  100.0 100.0  1.838  1.838 0.000  8  1 no  0.043  0  0 
       1 20 GLU QB 60 yes 100.0  66.8  0.590  0.883 0.293  6  1 no  0.217  0  0 
       1 20 GLU QG 21 yes 100.0  98.4  2.175  2.211 0.035 12  2 no  0.026  0  0 
       1 21 LEU QB 15 yes 100.0 100.0  8.031  8.034 0.003 14  2 no  0.093  0  0 
       1 21 LEU QD  2 no   90.0  91.3 21.159 23.176 2.017 26  4 yes 1.765 12 20 
       1 22 ASN QB 25 no  100.0  84.2 11.739 13.947 2.208 11  3 no  0.028  0  0 
       1 22 ASN QD  6 no  100.0  53.9  1.720  3.189 1.469 21 12 no  0.030  0  0 
       1 23 GLU QB 67 yes  80.0  72.8  1.214  1.668 0.453  5  0 yes 1.233  4  8 
       1 23 GLU QG 66 no   55.0  29.7  0.036  0.122 0.086  5  0 no  0.463  0  0 
       1 24 ILE QG 45 yes 100.0 100.0  3.258  3.258 0.000  8  0 no  0.000  0  0 
       1 25 PHE QB 22 yes 100.0 100.0  1.909  1.909 0.000 12  3 no  0.000  0  0 
       1 26 GLY QA 59 no  100.0  99.9  4.669  4.675 0.006  6  1 no  0.135  0  0 
       1 27 PRO QD 65 yes 100.0 100.0  0.718  0.718 0.000  5  0 no  0.000  0  0 
       1 28 PHE QB 28 no  100.0  99.9  2.319  2.322 0.003 10  0 no  0.080  0  0 
       1 29 GLY QA 75 no  100.0 100.0  0.065  0.065 0.000  4  0 no  0.000  0  0 
       1 30 PRO QB 87 yes 100.0 100.0  1.774  1.774 0.000  2  0 no  0.032  0  0 
       1 30 PRO QD 86 no  100.0 100.0  0.013  0.013 0.000  2  0 no  0.139  0  0 
       1 31 MET QB 27 no   70.0  61.3  2.912  4.752 1.840 10  0 yes 1.689 28 75 
       1 31 MET QG 29 no   80.0  60.1  1.551  2.580 1.029 10  1 no  0.704  0  8 
       1 32 LYS QB 49 no  100.0  99.4  1.193  1.200 0.007  7  0 no  0.261  0  0 
       1 33 GLU QB 64 yes 100.0 100.0  3.457  3.458 0.001  5  0 no  0.056  0  0 
       1 34 VAL QG 16 yes 100.0 100.0  4.480  4.482 0.002 14  4 no  0.083  0  0 
       1 35 LYS QE 85 no   45.0   9.5  0.066  0.699 0.633  2  0 yes 1.447  6  9 
       1 35 LYS QG 63 no   40.0  82.1  0.362  0.441 0.079  5  0 yes 1.154  1 11 
       1 36 ILE QG 57 yes  85.0  58.3  0.164  0.281 0.117  6  0 no  0.755  0  3 
       1 37 LEU QB 14 no  100.0 100.0  0.820  0.820 0.000 14  0 no  0.000  0  0 
       1 38 ASN QB 61 yes 100.0  95.4  0.186  0.195 0.009  6  2 no  0.152  0  0 
       1 38 ASN QD 50 yes 100.0  98.1  0.293  0.298 0.006  7  4 no  0.204  0  0 
       1 39 GLY QA 62 no  100.0 100.0  2.957  2.957 0.000  5  0 no  0.033  0  0 
       1 40 PHE QB 56 no  100.0 100.0  0.004  0.004 0.000  6  0 no  0.000  0  0 
       1 42 PHE QB 44 yes 100.0  99.9  1.529  1.530 0.001  8  0 no  0.074  0  0 
       1 43 VAL QG  5 no   55.0  33.3  3.884 11.678 7.794 23  3 yes 2.266 48 74 
       1 44 GLU QB 55 no  100.0 100.0  1.946  1.946 0.000  6  0 no  0.000  0  0 
       1 44 GLU QG 43 no  100.0 100.0  5.119  5.122 0.002  8  0 no  0.091  0  0 
       1 45 PHE QB 19 yes 100.0  97.1  3.680  3.788 0.108 12  1 no  0.021  0  0 
       1 46 GLU QB 81 no  100.0  61.8  0.016  0.026 0.010  3  0 no  0.619  0  1 
       1 47 GLU QB 40 yes 100.0 100.0  3.322  3.322 0.000  9  1 no  0.019  0  0 
       1 49 GLU QB 48 no  100.0  94.4  0.517  0.547 0.031  7  0 no  0.234  0  0 
       1 49 GLU QG 74 yes  80.0  38.6  0.172  0.446 0.274  4  0 yes 1.394  2  4 
       1 50 SER QB 17 yes 100.0  86.4  2.380  2.754 0.374 12  0 yes 0.931  0 12 
       1 55 ILE QG 10 yes 100.0 100.0  8.100  8.101 0.000 16  2 no  0.038  0  0 
       1 56 GLU QG 90 no   60.0  67.2  0.160  0.238 0.078  1  0 no  0.858  0  6 
       1 57 GLU QB 26 no  100.0 100.0  2.328  2.328 0.000 10  0 no  0.028  0  0 
       1 57 GLU QG 42 no  100.0 100.0  0.829  0.829 0.000  8  0 no  0.000  0  0 
       1 58 VAL QG  8 no  100.0  99.7 22.133 22.192 0.059 18  0 no  0.324  0  0 
       1 59 HIS QB 54 yes 100.0  95.9  0.449  0.468 0.019  6  0 no  0.189  0  0 
       1 60 GLY QA 84 no  100.0 100.0  0.960  0.960 0.000  2  0 no  0.000  0  0 
       1 61 LYS QB 53 no  100.0 100.0  2.060  2.060 0.000  6  0 no  0.000  0  0 
       1 61 LYS QG 73 no   75.0  53.8  0.282  0.525 0.242  4  0 no  0.975  0  7 
       1 62 SER QB 38 no   80.0  72.9  4.225  5.799 1.574  9  0 yes 1.665 12 16 
       1 63 PHE QB 20 no  100.0 100.0  1.844  1.844 0.000 12  2 no  0.000  0  0 
       1 65 ASN QB 79 no  100.0  92.0  0.396  0.430 0.034  4  1 no  0.267  0  0 
       1 65 ASN QD 58 no  100.0  86.8  0.075  0.086 0.011  6  1 no  0.507  0  1 
       1 66 GLN QE 89 no   60.0  38.4  0.025  0.065 0.040  2  2 no  0.000  0  0 
       1 66 GLN QG 70 yes  75.0  64.0  1.270  1.985 0.715  5  2 yes 1.402  8 11 
       1 67 PRO QD 72 no  100.0   0.0  0.000  0.007 0.007  4  0 no  0.109  0  0 
       1 68 LEU QB 24 no  100.0  99.9  2.497  2.500 0.002 11  2 no  0.063  0  0 
       1 68 LEU QD  3 no  100.0 100.0 11.895 11.898 0.002 25  4 no  0.089  0  0 
       1 69 GLU QG 52 no   50.0  34.6  0.592  1.713 1.121  6  0 yes 1.442 20 26 
       1 70 VAL QG  7 no  100.0  99.3 13.645 13.741 0.096 20  0 no  0.469  0  0 
       1 71 VAL QG 51 yes  80.0  42.0  0.209  0.498 0.289  6  0 yes 1.037  4  4 
       1 72 TYR QB 23 no  100.0 100.0  2.104  2.104 0.000 12  4 no  0.041  0  0 
       1 73 SER QB 37 no   70.0  83.1  0.828  0.996 0.168  9  0 yes 1.015  1  4 
       1 74 LYS QB 83 no   50.0   2.9  0.003  0.102 0.099  2  0 no  0.505  0  1 
       1 74 LYS QG 80 no   65.0  50.6  0.044  0.087 0.043  3  0 no  0.552  0  3 
    stop_

save_



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