NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
468890 1a7m cing 4-filtered-FRED Wattos check stereo assignment distance


data_1a7m


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        72
    _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   0.190
    _Stereo_assign_list.Total_e_high_states  0.190
    _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 72 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.080 0 0 
       1   4 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.028 0 0 
       1   7 PRO QD 70 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.074 0 0 
       1   9 ASN QB 69 no 100.0 0.0 0.000 0.004 0.004  2 0 no 0.130 0 0 
       1  12 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  16 HIS QB 40 no 100.0 0.0 0.000 0.040 0.040  4 4 no 0.506 0 1 
       1  17 PRO QD 18 no 100.0 0.0 0.000 0.120 0.120  6 4 no 0.650 0 5 
       1  19 HIS QB 67 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.060 0 0 
       1  21 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.030 0 0 
       1  28 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  32 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.004 0 0 
       1  34 ASN QB  4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0 
       1  34 ASN QD 35 no 100.0 0.0 0.000 0.002 0.002  4 0 no 0.105 0 0 
       1  36 SER QB 34 no   0.0 0.0 0.000 0.000 0.000  4 0 no 0.045 0 0 
       1  38 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  40 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000  8 4 no 0.000 0 0 
       1  44 TYR QB 17 no 100.0 0.0 0.000 0.000 0.000  6 4 no 0.000 0 0 
       1  45 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000  6 0 no 0.019 0 0 
       1  48 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  52 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1  53 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1  55 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000  6 4 no 0.020 0 0 
       1  56 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  56 LEU QD  8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1  57 ASP QB 62 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.075 0 0 
       1  59 LEU QD  6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 
       1  62 PRO QD 61 no   0.0 0.0 0.000 0.003 0.003  2 0 no 0.095 0 0 
       1  67 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  68 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  70 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000  6 4 no 0.000 0 0 
       1  74 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  81 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  83 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  84 TYR QB  7 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 
       1  86 MET QB 29 no 100.0 0.0 0.000 0.002 0.002  4 0 no 0.108 0 0 
       1  89 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  94 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  96 ASN QB 56 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.099 0 0 
       1  96 ASN QD 55 no   0.0 0.0 0.000 0.000 0.000  2 0 no 0.067 0 0 
       1 105 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 105 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.022 0 0 
       1 106 PRO QD 13 no 100.0 0.0 0.000 0.001 0.001  6 0 no 0.057 0 0 
       1 106 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000  4 4 no 0.022 0 0 
       1 107 SER QB 54 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.014 0 0 
       1 112 HIS QB 53 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.062 0 0 
       1 116 ASN QB 26 no 100.0 0.0 0.000 0.004 0.004  4 0 no 0.082 0 0 
       1 116 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 120 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.005 0 0 
       1 121 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 125 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 125 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 126 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 126 LEU QD  1 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.000 0 0 
       1 129 VAL QG  3 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 
       1 131 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.015 0 0 
       1 133 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 136 LYS QG 49 no   0.0 0.0 0.000 0.001 0.001  2 0 no 0.087 0 0 
       1 139 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 142 VAL QG  5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 
       1 143 ASP QB 47 no 100.0 0.0 0.000 0.004 0.004  2 0 no 0.168 0 0 
       1 152 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 153 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.074 0 0 
       1 155 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 156 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.037 0 0 
       1 157 GLN QB 20 no 100.0 0.0 0.000 0.001 0.001  4 0 no 0.117 0 0 
       1 161 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 166 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 167 GLY QA  9 no 100.0 0.0 0.000 0.001 0.001  8 0 no 0.065 0 0 
       1 169 TYR QB 42 no 100.0 0.0 0.000 0.001 0.001  2 0 no 0.072 0 0 
       1 172 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 175 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 176 VAL QG  2 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0 
    stop_

save_



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Contact the webmaster for help, if required. Friday, November 16, 2018 12:10:18 AM CST (wattos1)