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
468367 1a2i 4291 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1a2i


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        93
    _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   0.235
    _Stereo_assign_list.Total_e_high_states  84.397
    _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   2 PRO QD 91 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1   5 PRO QB 77 no 100.0 100.0 0.286 0.286 0.000  3  0 no 0.018 0 0 
       1   5 PRO QD 27 no 100.0  99.9 0.121 0.122 0.000 11  2 no 0.037 0 0 
       1   7 ASP QB 90 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1   8 GLY QA 73 no 100.0 100.0 0.426 0.426 0.000  4  3 no 0.000 0 0 
       1   9 LEU QB 65 no 100.0  99.9 0.683 0.684 0.000  5  2 no 0.047 0 0 
       1   9 LEU QD  7 no 100.0 100.0 0.114 0.114 0.000 22  1 no 0.000 0 0 
       1  10 LYS QE 92 no 100.0   0.0 0.000 0.000 0.000  2  2 no 0.000 0 0 
       1  10 LYS QG 48 no 100.0  99.9 0.472 0.473 0.000  6  0 no 0.065 0 0 
       1  12 GLU QB 26 no 100.0  92.2 0.209 0.226 0.018 11  2 no 0.229 0 0 
       1  12 GLU QG 52 no 100.0  99.3 2.270 2.287 0.017  6  2 no 0.229 0 0 
       1  15 LYS QB 32 no 100.0  99.6 2.413 2.422 0.009  9  1 no 0.105 0 0 
       1  16 GLN QB 13 no 100.0  99.5 1.601 1.609 0.008 16  6 no 0.111 0 0 
       1  16 GLN QE 46 no 100.0  99.9 1.384 1.385 0.001  7  4 no 0.111 0 0 
       1  16 GLN QG 47 no 100.0 100.0 1.549 1.549 0.000  6  0 no 0.044 0 0 
       1  17 PRO QB 71 no  85.0 100.0 0.007 0.007 0.000  4  1 no 0.000 0 0 
       1  18 VAL QG  4 no 100.0 100.0 7.869 7.869 0.000 33  5 no 0.000 0 0 
       1  19 VAL QG  5 no 100.0 100.0 5.027 5.027 0.000 28  9 no 0.000 0 0 
       1  20 PHE QB 51 no 100.0 100.0 0.034 0.034 0.000  6  2 no 0.000 0 0 
       1  20 PHE QE 89 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  21 ASN QB 59 no 100.0 100.0 0.014 0.014 0.000  5  0 no 0.000 0 0 
       1  21 ASN QD 45 no  90.0 100.0 0.182 0.182 0.000  7  3 no 0.000 0 0 
       1  22 HIS QB 25 no 100.0 100.0 0.280 0.280 0.000 11  2 no 0.000 0 0 
       1  25 HIS QB  9 no 100.0  98.6 1.667 1.690 0.023 19  1 no 0.160 0 0 
       1  26 LYS QB 88 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  26 LYS QD 87 no 100.0 100.0 0.036 0.036 0.000  2  0 no 0.000 0 0 
       1  26 LYS QG 41 no 100.0 100.0 0.088 0.088 0.000  7  0 no 0.009 0 0 
       1  27 SER QB 86 no   0.0   0.0 0.000 0.002 0.002  2  0 no 0.084 0 0 
       1  28 VAL QG 29 no 100.0 100.0 1.442 1.442 0.000 10  1 no 0.000 0 0 
       1  29 LYS QB 31 no 100.0  99.9 0.320 0.320 0.000  9  0 no 0.042 0 0 
       1  31 GLY QA 70 no 100.0 100.0 0.030 0.030 0.000  4  0 no 0.000 0 0 
       1  32 ASP QB 40 no 100.0  99.2 0.438 0.442 0.004  7  0 no 0.088 0 0 
       1  33 CYS QB 39 no 100.0  99.4 0.094 0.094 0.001  7  0 no 0.039 0 0 
       1  34 HIS QB 58 no 100.0 100.0 0.973 0.973 0.000  5  0 no 0.000 0 0 
       1  35 HIS QB  8 no 100.0 100.0 2.432 2.433 0.001 20  5 no 0.065 0 0 
       1  36 PRO QD 28 no 100.0  99.4 0.480 0.483 0.003 11  5 no 0.065 0 0 
       1  37 VAL QG 11 no 100.0 100.0 2.744 2.744 0.000 16  4 no 0.000 0 0 
       1  38 ASN QB 79 no  55.0  85.0 0.049 0.058 0.009  3  2 no 0.135 0 0 
       1  42 ASP QB 85 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  44 ARG QB 69 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.041 0 0 
       1  44 ARG QG 49 no  95.0  99.8 1.049 1.052 0.002  6  1 no 0.110 0 0 
       1  45 LYS QB 57 no 100.0 100.0 0.311 0.311 0.000  5  0 no 0.000 0 0 
       1  45 LYS QG 64 no  20.0  99.6 0.042 0.042 0.000  5  2 no 0.034 0 0 
       1  47 GLY QA 56 no 100.0 100.0 3.904 3.905 0.001  5  0 no 0.043 0 0 
       1  51 CYS QB 22 no 100.0  98.8 0.529 0.535 0.006 11  1 no 0.088 0 0 
       1  52 HIS QB 44 no 100.0 100.0 0.100 0.100 0.000  7  3 no 0.000 0 0 
       1  53 ASP QB 38 no  95.0  86.6 0.086 0.099 0.013  7  0 no 0.129 0 0 
       1  55 MET QB 78 no 100.0  99.3 0.155 0.156 0.001  3  2 no 0.070 0 0 
       1  55 MET QG 63 no 100.0  99.7 0.383 0.384 0.001  5  2 no 0.070 0 0 
       1  56 ASP QB 76 no  45.0 100.0 0.173 0.173 0.000  3  0 no 0.000 0 0 
       1  57 LYS QG 75 no 100.0 100.0 0.170 0.170 0.000  3  0 no 0.000 0 0 
       1  60 LYS QB 84 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  63 LYS QG 83 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.013 0 0 
       1  64 GLY QA 68 no 100.0 100.0 1.894 1.894 0.000  4  0 no 0.034 0 0 
       1  65 TYR QB 24 no 100.0 100.0 0.525 0.525 0.000 11  2 no 0.000 0 0 
       1  66 TYR QB 37 no 100.0 100.0 0.646 0.646 0.000  7  0 no 0.020 0 0 
       1  68 VAL QG  2 no 100.0 100.0 1.601 1.601 0.000 48  7 no 0.000 0 0 
       1  69 MET QB 17 no 100.0  99.4 0.306 0.308 0.002 12  2 no 0.060 0 0 
       1  70 HIS QB 10 no 100.0  97.6 1.289 1.321 0.032 18  3 no 0.185 0 0 
       1  72 LYS QG 53 no   0.0   0.0 0.000 0.001 0.001  6  4 no 0.054 0 0 
       1  73 ASN QB 82 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  75 LYS QB 35 no 100.0 100.0 0.583 0.583 0.000  8  0 no 0.000 0 0 
       1  75 LYS QG 30 no  90.0 100.0 0.067 0.067 0.000  9  0 no 0.016 0 0 
       1  76 PHE QB 62 no 100.0  99.6 0.079 0.080 0.000  5  1 no 0.046 0 0 
       1  77 LYS QB 61 no 100.0 100.0 0.753 0.753 0.000  5  1 no 0.012 0 0 
       1  77 LYS QG 81 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  78 SER QB 15 no 100.0 100.0 1.517 1.517 0.000 14  3 no 0.016 0 0 
       1  79 CYS QB 19 no 100.0  95.3 0.248 0.261 0.012 12  5 no 0.127 0 0 
       1  80 VAL QG  1 no 100.0 100.0 2.441 2.441 0.000 56 17 no 0.000 0 0 
       1  81 GLY QA 20 no 100.0   0.0 0.000 0.000 0.000 12  6 no 0.000 0 0 
       1  82 CYS QB 43 no 100.0 100.0 1.789 1.789 0.000  7  1 no 0.000 0 0 
       1  83 HIS QB 18 no 100.0 100.0 1.542 1.542 0.000 12  3 no 0.000 0 0 
       1  84 VAL QG  6 no 100.0 100.0 1.663 1.663 0.000 24  4 no 0.000 0 0 
       1  85 GLU QB 42 no 100.0  98.9 0.430 0.435 0.005  7  1 no 0.069 0 0 
       1  85 GLU QG 67 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1  86 VAL QG 36 no 100.0 100.0 0.960 0.960 0.000  8  1 no 0.000 0 0 
       1  88 GLY QA 93 no  85.0 100.0 0.751 0.751 0.000  1  1 no 0.016 0 0 
       1  90 ASP QB 23 no 100.0  99.1 0.513 0.518 0.005 11  2 no 0.116 0 0 
       1  93 LYS QB 12 no 100.0  98.2 2.011 2.048 0.037 16  5 no 0.192 0 0 
       1  95 LYS QB 74 no 100.0  89.2 0.020 0.022 0.002  3  0 no 0.085 0 0 
       1  95 LYS QG 66 no 100.0  99.5 0.410 0.412 0.002  4  0 no 0.066 0 0 
       1  96 ASP QB 16 no 100.0 100.0 1.936 1.936 0.000 13  4 no 0.025 0 0 
       1  97 LEU QB 14 no 100.0  99.5 2.596 2.608 0.013 14  2 no 0.127 0 0 
       1  97 LEU QD  3 no 100.0 100.0 8.626 8.626 0.000 34 12 no 0.000 0 0 
       1  99 GLY QA 55 no 100.0 100.0 0.293 0.293 0.000  5  0 no 0.000 0 0 
       1 101 LYS QB 80 no 100.0  99.5 0.054 0.054 0.000  2  0 no 0.045 0 0 
       1 101 LYS QG 54 no 100.0 100.0 1.976 1.977 0.000  5  0 no 0.029 0 0 
       1 103 SER QB 21 no 100.0  98.4 0.203 0.206 0.003 11  0 no 0.090 0 0 
       1 104 LYS QB 34 no 100.0 100.0 0.692 0.692 0.000  9  2 no 0.000 0 0 
       1 104 LYS QD 60 no  15.0  98.2 0.017 0.017 0.000  5  1 no 0.079 0 0 
       1 104 LYS QE 72 no  95.0 100.0 1.008 1.008 0.000  4  2 no 0.020 0 0 
       1 104 LYS QG 33 no 100.0 100.0 1.775 1.775 0.000  9  2 no 0.023 0 0 
       1 105 CYS QB 50 no 100.0 100.0 0.309 0.309 0.000  6  2 no 0.000 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. Thursday, March 28, 2024 11:27:32 AM GMT (wattos1)