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
526565 2lmd 18112 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lmd


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        75
    _Stereo_assign_list.Swap_count           8
    _Stereo_assign_list.Swap_percentage      10.7
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  8.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   35.043
    _Stereo_assign_list.Total_e_high_states  378.782
    _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  17 LEU QD  7 no  100.0  99.6  8.203  8.238 0.035 30  9 no  0.331  0  0 
       1  22 LEU QD 16 no  100.0  98.3  2.093  2.129 0.036 15  2 no  0.284  0  0 
       1  27 LEU QD 72 no   80.0  99.9  0.813  0.813 0.001  2  1 no  0.107  0  0 
       1  31 TYR QB 71 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  38 ASN QB 53 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  40 LEU QD 43 no  100.0   0.0  0.000  0.002 0.002  6  4 no  0.146  0  0 
       1  41 LYS QB 70 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  43 TYR QD 32 yes 100.0  99.9  9.104  9.111 0.006  7  1 no  0.215  0  0 
       1  43 TYR QE 26 yes 100.0  99.9 22.928 22.943 0.015  9  2 no  0.279  0  0 
       1  44 PHE QB 42 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.023  0  0 
       1  44 PHE QD 15 yes 100.0  99.9 14.016 14.026 0.009 16  6 no  0.182  0  0 
       1  44 PHE QE 22 yes 100.0  99.9  8.587  8.597 0.010 11  5 no  0.235  0  0 
       1  45 SER QB 52 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  47 VAL QG  1 no  100.0  90.8  9.896 10.900 1.005 55 20 no  0.236  0  0 
       1  48 LYS QB 69 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  49 PHE QB 68 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  49 PHE QD 29 no  100.0 100.0  9.222  9.223 0.001  8  2 no  0.131  0  0 
       1  49 PHE QE 23 no  100.0 100.0 20.882 20.890 0.008 11  6 no  0.217  0  0 
       1  57 LEU QB 57 no  100.0 100.0  0.186  0.186 0.000  3  0 no  0.000  0  0 
       1  57 LEU QD  5 no  100.0  70.5 12.049 17.093 5.045 38 20 no  0.199  0  0 
       1  58 ILE QG 38 no  100.0  98.6  0.566  0.574 0.008  6  2 no  0.199  0  0 
       1  75 TYR QD 19 no  100.0 100.0 25.337 25.338 0.001 14  6 no  0.073  0  0 
       1  75 TYR QE 21 no  100.0 100.0 28.295 28.299 0.003 11  5 no  0.172  0  0 
       1  81 ASN QB 51 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1  82 ASP QB 45 no   65.0 100.0  0.125  0.126 0.000  5  1 no  0.029  0  0 
       1  83 GLY QA 75 no  100.0 100.0  0.294  0.294 0.000  1  0 no  0.000  0  0 
       1  84 VAL QG  6 no  100.0 100.0 17.930 17.935 0.004 30  8 no  0.164  0  0 
       1  88 GLU QB 67 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  89 GLU QB 41 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1  90 LEU QB 37 no  100.0   0.0  0.000  0.001 0.001  6  2 no  0.110  0  0 
       1  90 LEU QD  2 no  100.0  99.7 11.588 11.624 0.036 45 13 no  0.378  0  0 
       1  91 SER QB 40 no  100.0   0.0  0.000  0.000 0.000  6  4 no  0.000  0  0 
       1  95 ASP QB 66 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1  98 LEU QD 11 no  100.0  75.4  9.229 12.246 3.017 25 13 yes 3.297 10 10 
       1  99 TYR QD 20 no  100.0  99.8 12.668 12.695 0.026 11  5 no  0.385  0  0 
       1  99 TYR QE 54 no  100.0  99.9  2.059  2.062 0.003  4  2 no  0.138  0  0 
       1 102 LEU QB 74 no  100.0   0.0  0.000  0.000 0.000  2  2 no  0.000  0  0 
       1 102 LEU QD 10 no  100.0  51.3  5.603 10.917 5.315 26 14 yes 2.818 29 37 
       1 106 TYR QD 36 no   50.0  20.8  1.167  5.614 4.447  6  2 yes 1.947 20 33 
       1 106 TYR QE 39 no   50.0   5.9  0.495  8.378 7.883  6  3 yes 2.499 28 43 
       1 110 ASN QB 65 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 111 ASP QB 64 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 114 VAL QG 14 no   75.0  97.4  1.155  1.186 0.031 18  6 no  0.327  0  0 
       1 115 PRO QB 50 no   70.0  99.9  0.324  0.324 0.000  4  0 no  0.060  0  0 
       1 119 LEU QB 46 no  100.0  99.5  1.231  1.237 0.006  5  2 no  0.215  0  0 
       1 119 LEU QD  4 no  100.0  99.8 10.954 10.974 0.020 38 11 no  0.259  0  0 
       1 121 VAL QG 13 no  100.0  99.6  6.254  6.280 0.027 20  4 no  0.249  0  0 
       1 126 LEU QD  3 no  100.0  92.0 21.372 23.240 1.868 41 13 no  0.744  0  1 
       1 129 PHE QD 28 yes  85.0  89.5 15.382 17.194 1.812  8  0 yes 2.407 12 12 
       1 129 PHE QE 35 yes  85.0  85.2  8.148  9.565 1.418  6  1 yes 3.086  6 10 
       1 130 PHE QB 34 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.000  0  0 
       1 131 ASN QB 49 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 138 ASP QB 48 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 139 VAL QG 24 no   95.0  99.1  7.149  7.215 0.066  9  0 no  0.664  0  1 
       1 141 PRO QB 56 no   80.0  99.2  0.261  0.264 0.002  3  0 no  0.187  0  0 
       1 142 SER QB 47 no  100.0   0.0  0.000  0.000 0.000  4  0 no  0.000  0  0 
       1 145 LYS QB 63 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 148 TYR QD 31 yes 100.0 100.0 13.683 13.683 0.001  7  0 no  0.084  0  0 
       1 148 TYR QE 44 yes 100.0 100.0  5.046  5.046 0.000  5  0 no  0.028  0  0 
       1 150 VAL QG 27 no  100.0  96.2  2.873  2.986 0.113  9  3 no  0.515  0  1 
       1 154 LEU QD  9 no  100.0  99.9  4.867  4.874 0.007 27  7 no  0.203  0  0 
       1 156 SER QB 62 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 157 GLU QB 61 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 158 VAL QG 12 no   60.0  10.2  0.290  2.853 2.563 24  5 no  0.226  0  0 
       1 159 PRO QB 73 no  100.0   0.0  0.000  0.002 0.002  2  2 no  0.164  0  0 
       1 160 GLU QB 60 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 161 ILE QG 25 no  100.0  98.1  1.188  1.211 0.023  9  1 no  0.237  0  0 
       1 166 ASN QB 59 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 167 CYS QB 33 no  100.0   0.0  0.000  0.000 0.000  6  0 no  0.071  0  0 
       1 168 LEU QB 30 no  100.0  99.2  0.291  0.294 0.002  8  5 no  0.160  0  0 
       1 168 LEU QD  8 no  100.0  98.7  8.746  8.865 0.119 29 10 no  0.427  0  0 
       1 169 GLN QB 58 no  100.0   0.0  0.000  0.000 0.000  2  0 no  0.000  0  0 
       1 171 LEU QD 17 no  100.0  94.3  0.467  0.495 0.028 15  6 no  0.249  0  0 
       1 172 LEU QB 55 no  100.0   0.0  0.000  0.000 0.000  4  4 no  0.000  0  0 
       1 172 LEU QD 18 no  100.0  97.9  0.723  0.739 0.016 15  8 no  0.246  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. Wednesday, November 25, 2020 2:03:40 PM GMT (wattos1)