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
446939 2knr 16476 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2knr


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        142
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      1.4
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  9.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   53.042
    _Stereo_assign_list.Total_e_high_states  474.840
    _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   4 MET QB 142 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.000   0   0 
       1   5 ARG QD 134 no  100.0   0.0  0.000  0.000  0.000  4  0 no  0.000   0   0 
       1   6 LEU QB  22 no   90.0  78.6  8.803 11.204  2.402 26 10 yes 2.200  11  11 
       1   6 LEU QD   8 no    5.0   0.0  0.000  1.649  1.649 34 14 yes 1.651  19  22 
       1   7 LYS QB  84 no  100.0   0.0  0.000  0.000  0.000 12  2 no  0.044   0   0 
       1   7 LYS QG 102 no  100.0   0.0  0.000  0.000  0.000  8  0 no  0.000   0   0 
       1   8 SER QB  71 no  100.0   0.0  0.000  0.001  0.001 14  0 no  0.116   0   0 
       1   9 GLU QB  51 no  100.0  99.9  1.963  1.966  0.002 19  3 no  0.182   0   0 
       1   9 GLU QG  96 no  100.0   0.0  0.000  0.000  0.000 10  0 no  0.000   0   0 
       1  10 MET QB  27 no  100.0  99.9  1.078  1.078  0.001 25  8 no  0.076   0   0 
       1  11 PHE QB  35 no  100.0  99.8  6.351  6.361  0.010 23  6 no  0.185   0   0 
       1  11 PHE QD  25 no   55.0  25.5  6.257 24.495 18.238 25  6 yes 2.916 111 146 
       1  11 PHE QE  75 no   55.0  32.3  5.741 17.783 12.041 14  6 yes 3.340  57  82 
       1  12 VAL QG  33 no  100.0   0.0  0.000  0.000  0.000 24  8 no  0.000   0   0 
       1  13 SER QB 125 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.000   0   0 
       1  15 LEU QB  89 no  100.0   0.0  0.000  0.000  0.000 12  8 no  0.000   0   0 
       1  15 LEU QD  18 no  100.0   0.0  0.000  3.794  3.794 28 12 yes 2.513  19  28 
       1  18 ARG QB 124 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.000   0   0 
       1  18 ARG QG 123 no  100.0   0.0  0.000  0.002  0.002  6  0 no  0.100   0   0 
       1  19 VAL QG   7 no  100.0   0.0  0.000  0.017  0.017 34  4 no  0.191   0   0 
       1  20 PHE QB 101 no  100.0   0.0  0.000  0.000  0.000  8  0 no  0.000   0   0 
       1  20 PHE QD  81 yes  90.0  89.8 18.161 20.227  2.067 12  0 yes 2.775  10  10 
       1  20 PHE QE  86 yes  90.0  88.4 19.561 22.122  2.561 12  3 yes 2.997  12  12 
       1  23 GLY QA 141 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.000   0   0 
       1  24 GLY QA  62 no  100.0 100.0  0.749  0.749  0.000 16  2 no  0.000   0   0 
       1  25 PHE QB  67 no  100.0  54.8  1.235  2.256  1.021 16  9 no  0.236   0   0 
       1  25 PHE QD  65 no  100.0  99.8 11.712 11.732  0.020 16  5 no  0.074   0   0 
       1  25 PHE QE 107 no  100.0 100.0 12.925 12.925  0.000  8  2 no  0.009   0   0 
       1  28 VAL QG  53 no    0.0   0.0  0.000  0.000  0.000 18  6 no  0.047   0   0 
       1  29 GLU QB  85 no  100.0 100.0  0.605  0.605  0.000 12  3 no  0.000   0   0 
       1  29 GLU QG 106 no  100.0   0.0  0.000  0.000  0.000  8  2 no  0.000   0   0 
       1  30 LYS QB  41 no  100.0  99.8  1.304  1.307  0.002 22  5 no  0.096   0   0 
       1  30 LYS QD  74 no  100.0  98.9  1.027  1.039  0.012 14  6 no  0.213   0   0 
       1  30 LYS QE 110 no  100.0   0.0  0.000  0.000  0.000  8  6 no  0.000   0   0 
       1  30 LYS QG  31 no   85.0  75.7  0.020  0.026  0.006 24  6 no  0.141   0   0 
       1  31 LYS QD  83 no  100.0 100.0  0.976  0.976  0.000 12  2 no  0.045   0   0 
       1  31 LYS QG  80 no   65.0 100.0  0.037  0.037  0.000 12  0 no  0.000   0   0 
       1  32 GLY QA  57 no  100.0 100.0  0.329  0.329  0.000 17  0 no  0.004   0   0 
       1  34 GLU QB  50 no  100.0  99.9  1.106  1.107  0.002 19  0 no  0.093   0   0 
       1  34 GLU QG  38 no  100.0  99.7  1.997  2.003  0.005 22  3 no  0.163   0   0 
       1  37 GLY QA  43 no  100.0 100.0  2.326  2.327  0.000 21  2 no  0.055   0   0 
       1  40 PHE QB  20 no  100.0  99.8  2.557  2.562  0.005 26  9 no  0.157   0   0 
       1  40 PHE QD  16 no   95.0  95.2 50.995 53.585  2.591 28  8 yes 3.667  11  13 
       1  41 VAL QG  11 no  100.0   0.0  0.000  0.020  0.020 30 14 no  0.202   0   0 
       1  42 ARG QB  24 no  100.0 100.0  2.217  2.217  0.001 25  4 no  0.073   0   0 
       1  42 ARG QD 140 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.087   0   0 
       1  42 ARG QG 122 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.088   0   0 
       1  43 GLN QE  82 no  100.0   0.0  0.000  0.002  0.002 12  2 no  0.138   0   0 
       1  43 GLN QG  88 no  100.0   0.0  0.000  0.000  0.000 12  4 no  0.069   0   0 
       1  44 ARG QB  37 no  100.0  94.6  0.762  0.806  0.043 22  0 no  0.371   0   0 
       1  45 LEU QB  64 no  100.0 100.0  0.173  0.173  0.000 16  4 no  0.000   0   0 
       1  45 LEU QD  21 no  100.0   0.0  0.000  0.003  0.003 26 10 no  0.132   0   0 
       1  47 ASP QB 121 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.000   0   0 
       1  48 GLY QA 120 no  100.0  97.0  0.379  0.390  0.012  6  0 no  0.267   0   0 
       1  49 ARG QB  28 no  100.0  94.2  0.199  0.212  0.012 25 10 no  0.207   0   0 
       1  49 ARG QD 108 no  100.0   0.0  0.000  0.000  0.000  8  4 no  0.019   0   0 
       1  49 ARG QG 133 no  100.0   0.0  0.000  0.000  0.000  4  0 no  0.043   0   0 
       1  50 GLU QB  49 no  100.0  99.8  1.079  1.082  0.003 20  8 no  0.131   0   0 
       1  51 ASN QB 135 no  100.0   0.0  0.000  0.000  0.000  4  2 no  0.000   0   0 
       1  51 ASN QD  60 no  100.0  99.1  2.017  2.036  0.019 17  5 no  0.222   0   0 
       1  52 LEU QB  17 no   85.0  54.9  0.049  0.089  0.040 28 12 no  0.374   0   0 
       1  52 LEU QD  10 no    0.0   0.0  0.000  0.032  0.032 30 14 no  0.782   0   1 
       1  53 TYR QB  23 no   95.0  99.8  0.082  0.082  0.000 26 11 no  0.049   0   0 
       1  53 TYR QD  13 no  100.0 100.0 53.069 53.069  0.000 29  8 no  0.062   0   0 
       1  53 TYR QE  19 no  100.0 100.0 15.775 15.777  0.002 26  6 no  0.084   0   0 
       1  54 GLY QA 105 no  100.0   0.0  0.000  0.027  0.027  8  2 no  0.000   0   0 
       1  55 PRO QB 139 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.000   0   0 
       1  57 PRO QD 119 no  100.0   0.0  0.000  0.002  0.002  6  0 no  0.120   0   0 
       1  58 GLN QE 118 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.000   0   0 
       1  59 SER QB 117 no  100.0   0.0  0.000  0.001  0.001  6  0 no  0.088   0   0 
       1  60 PHE QB 129 no  100.0   0.0  0.000  0.000  0.000  6  2 no  0.000   0   0 
       1  60 PHE QD  58 no   90.0  88.2 14.033 15.908  1.874 17  1 yes 3.166   6  11 
       1  60 PHE QE 116 no   90.0  98.8  2.691  2.724  0.033  6  0 no  0.464   0   0 
       1  62 ASP QB  95 no  100.0 100.0  0.396  0.397  0.000 10  0 no  0.063   0   0 
       1  64 GLU QB 132 no  100.0   0.0  0.000  0.000  0.000  4  0 no  0.002   0   0 
       1  64 GLU QG 131 no  100.0   0.0  0.000  0.000  0.000  4  0 no  0.000   0   0 
       1  66 ILE QG  34 no  100.0  99.7  0.500  0.502  0.002 23  3 no  0.162   0   0 
       1  67 MET QG 115 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.000   0   0 
       1  68 ARG QB  90 no  100.0 100.0  0.891  0.891  0.000 11  0 no  0.005   0   0 
       1  70 GLU QB  94 no  100.0   0.0  0.000  0.000  0.000 10  0 no  0.032   0   0 
       1  71 ARG QB 103 no  100.0 100.0  2.648  2.648  0.000  8  1 no  0.023   0   0 
       1  71 ARG QG  97 no  100.0  99.9  1.315  1.316  0.002 10  1 no  0.124   0   0 
       1  72 ARG QB  78 no  100.0  99.9  4.079  4.083  0.004 13  2 no  0.140   0   0 
       1  72 ARG QD 138 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.000   0   0 
       1  72 ARG QG  61 no  100.0 100.0  0.239  0.239  0.000 16  2 no  0.000   0   0 
       1  73 PHE QB  26 no  100.0 100.0  0.459  0.459  0.000 25  7 no  0.015   0   0 
       1  73 PHE QD  39 no  100.0 100.0 39.292 39.294  0.002 22  4 no  0.092   0   0 
       1  73 PHE QE  66 no  100.0 100.0 33.773 33.774  0.000 16  6 no  0.049   0   0 
       1  74 GLU QB  68 no  100.0  99.8  0.268  0.269  0.001 15  0 no  0.049   0   0 
       1  74 GLU QG  56 no   70.0 100.0  0.010  0.010  0.000 17  0 no  0.000   0   0 
       1  76 ARG QB  36 no  100.0  99.9  1.328  1.329  0.001 23 10 no  0.124   0   0 
       1  76 ARG QD 109 no  100.0   0.0  0.000  0.000  0.000  8  6 no  0.000   0   0 
       1  77 LEU QB  14 no  100.0 100.0  0.875  0.875  0.000 29 14 no  0.000   0   0 
       1  77 LEU QD   4 no  100.0  96.8 13.790 14.246  0.456 50 22 yes 2.976   1   1 
       1  79 GLY QA  54 no   40.0  90.4  0.048  0.053  0.005 18  7 no  0.135   0   0 
       1  80 VAL QG   2 no  100.0 100.0 17.057 17.057  0.000 53 21 no  0.044   0   0 
       1  81 GLU QB  99 no  100.0 100.0  0.923  0.923  0.000  9  1 no  0.000   0   0 
       1  81 GLU QG 128 no  100.0   0.0  0.000  0.000  0.000  6  2 no  0.032   0   0 
       1  82 GLY QA  47 no  100.0  99.9  0.198  0.198  0.000 20  5 no  0.055   0   0 
       1  83 GLU QB 100 no  100.0  99.8  0.579  0.580  0.001  9  3 no  0.121   0   0 
       1  83 GLU QG 137 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.000   0   0 
       1  84 GLU QB  44 no  100.0 100.0  0.080  0.080  0.000 21 12 no  0.000   0   0 
       1  84 GLU QG  42 no  100.0  99.9  2.067  2.070  0.003 22  8 no  0.119   0   0 
       1  85 ILE QG  55 no  100.0 100.0  0.599  0.599  0.000 18  9 no  0.000   0   0 
       1  88 LEU QD  32 no   95.0   0.0  0.000  0.062  0.062 24  8 no  0.267   0   0 
       1  89 LEU QB  29 no  100.0 100.0  2.251  2.251  0.000 25 11 no  0.000   0   0 
       1  89 LEU QD  48 no  100.0   0.0  0.000  0.000  0.000 20  8 no  0.000   0   0 
       1  90 GLU QG  93 no  100.0   0.0  0.000  0.034  0.034 10  0 no  0.325   0   0 
       1  91 ARG QG 114 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.000   0   0 
       1  92 GLU QB  70 no  100.0  99.5  3.404  3.420  0.016 14  0 no  0.214   0   0 
       1  92 GLU QG  63 no  100.0 100.0  0.045  0.045  0.000 16  4 no  0.000   0   0 
       1  93 ARG QB  59 no  100.0 100.0  0.060  0.060  0.000 17  3 no  0.000   0   0 
       1  93 ARG QD 104 no  100.0   0.0  0.000  0.001  0.001  8  2 no  0.094   0   0 
       1  93 ARG QG  72 no  100.0 100.0  2.110  2.110  0.000 14  1 no  0.000   0   0 
       1  94 ARG QB  77 no  100.0  78.7  3.055  3.880  0.825 13  1 yes 2.034   7   8 
       1  95 PHE QB  98 no   90.0  85.3  0.062  0.072  0.011  9  1 no  0.128   0   0 
       1  95 PHE QD 127 no   45.0  70.5  1.865  2.646  0.781  6  2 yes 2.515  13  18 
       1  96 ASP QB 130 no  100.0   0.0  0.000  0.000  0.000  4  0 no  0.000   0   0 
       1  97 SER QB 113 no  100.0   0.0  0.000  0.000  0.000  6  0 no  0.000   0   0 
       1  98 ASP QB 126 no  100.0   0.0  0.000  0.000  0.000  6  2 no  0.000   0   0 
       1  99 LEU QD   9 no  100.0   0.0  0.000  0.007  0.007 30 12 no  0.213   0   0 
       1 100 TRP QB  79 no  100.0   0.0  0.000  0.000  0.000 12  0 no  0.081   0   0 
       1 101 VAL QG   3 no  100.0  99.9 19.520 19.543  0.023 51 22 no  0.431   0   0 
       1 102 VAL QG  45 no    0.0   0.0  0.000  0.008  0.008 20  0 no  0.165   0   0 
       1 103 GLU QB  76 no  100.0 100.0  0.900  0.900  0.000 13  1 no  0.000   0   0 
       1 103 GLU QG  92 no  100.0   0.0  0.000  0.000  0.000 10  0 no  0.000   0   0 
       1 104 ILE QG  30 no  100.0  99.1  2.140  2.160  0.020 24  2 no  0.202   0   0 
       1 105 GLU QB  73 no    5.0  98.8  0.023  0.024  0.000 14  6 no  0.051   0   0 
       1 107 ASP QB 112 no  100.0   0.0  0.000  0.001  0.001  6  0 no  0.074   0   0 
       1 108 GLU QB  91 no  100.0   0.0  0.000  0.004  0.004 10  0 no  0.112   0   0 
       1 109 ILE QG  15 no  100.0  99.8  2.746  2.751  0.005 28  8 no  0.084   0   0 
       1 110 GLY QA  46 no  100.0  99.9  1.656  1.658  0.001 20  3 no  0.087   0   0 
       1 112 LEU QB  12 no  100.0  98.5  1.116  1.133  0.017 29  6 no  0.191   0   0 
       1 112 LEU QD   1 no  100.0  99.7  7.315  7.335  0.021 60  9 no  0.179   0   0 
       1 113 LEU QD   6 no  100.0   0.0  0.000  1.973  1.973 36 20 yes 2.144  11  11 
       1 115 LEU QB  40 no  100.0  96.3  0.130  0.135  0.005 22  5 no  0.140   0   0 
       1 115 LEU QD   5 no  100.0   0.0  0.000  0.127  0.127 38 12 no  0.423   0   0 
       1 116 VAL QG  52 no  100.0   0.0  0.000  0.038  0.038 18  4 no  0.357   0   0 
       1 118 GLN QB  69 no  100.0 100.0  1.256  1.256  0.000 15  8 no  0.060   0   0 
       1 119 PRO QB 136 no  100.0   0.0  0.000  0.000  0.000  2  0 no  0.000   0   0 
       1 119 PRO QD  87 no   90.0  99.0  0.390  0.394  0.004 12  4 no  0.125   0   0 
       1 120 GLN QB 111 no  100.0   0.0  0.000  0.004  0.004  6  0 no  0.208   0   0 
    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 10:45:11 AM GMT (wattos1)