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
432339 2js1 15350 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2js1


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        70
    _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   0.830
    _Stereo_assign_list.Total_e_high_states  13.518
    _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 SER QB 68 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  4 LEU QD  2 no 100.0  0.0 0.000 0.003 0.003 12 0 no 0.177 0 0 
       1  7 VAL QG 12 no 100.0  0.0 0.000 0.002 0.002  8 4 no 0.127 0 0 
       1 14 LEU QD 18 no  80.0 98.7 0.932 0.944 0.012  7 0 no 0.246 0 0 
       1 16 GLN QG 40 no 100.0  0.0 0.000 0.008 0.008  4 0 no 0.212 0 0 
       1 22 GLN QB 67 no   0.0  0.0 0.000 0.025 0.025  2 0 no 0.415 0 0 
       1 24 GLU QB 17 no  85.0 85.5 0.133 0.155 0.023  7 0 no 0.378 0 0 
       1 24 GLU QG 70 no 100.0 99.7 1.779 1.784 0.005  1 0 no 0.271 0 0 
       1 25 ASP QB 24 no 100.0 97.8 1.944 1.986 0.043  5 0 no 0.334 0 0 
       1 26 LYS QB 66 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 26 LYS QG 39 no 100.0  0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 33 TYR QB 65 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 37 VAL QG  6 no 100.0  0.0 0.000 0.007 0.007 10 0 no 0.339 0 0 
       1 42 VAL QG 38 no 100.0  0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 46 LEU QB 48 no 100.0  0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1 46 LEU QD 22 no 100.0  0.0 0.000 0.000 0.000  6 4 no 0.091 0 0 
       1 48 LYS QE 64 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 49 ASN QB 63 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 51 VAL QG  5 no   0.0  0.0 0.000 0.025 0.025 10 0 no 0.342 0 0 
       1 52 VAL QG 37 no 100.0  0.0 0.000 0.000 0.000  4 0 no 0.055 0 0 
       1 53 LEU QD 10 no 100.0  0.0 0.000 0.017 0.017  8 0 no 0.320 0 0 
       1 54 LYS QD 62 no 100.0  0.0 0.000 0.002 0.002  2 0 no 0.114 0 0 
       1 59 LEU QB 36 no  95.0 96.8 0.352 0.363 0.012  4 0 no 0.272 0 0 
       1 59 LEU QD  9 no   0.0  0.0 0.000 0.006 0.006  8 0 no 0.208 0 0 
       1 61 GLU QG 47 no 100.0  0.0 0.000 0.001 0.001  4 4 no 0.121 0 0 
       1 66 VAL QG 16 no  50.0 32.2 0.009 0.027 0.018  7 0 no 0.494 0 0 
       1 67 LYS QB 35 no  70.0 98.7 0.638 0.646 0.008  4 0 no 0.231 0 0 
       1 67 LYS QG 20 no  40.0 63.7 0.213 0.335 0.122  6 0 no 0.485 0 0 
       1 68 ARG QB 34 no  70.0 96.7 0.603 0.624 0.021  4 0 no 0.486 0 0 
       1 70 GLU QB 61 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 70 GLU QG 60 no 100.0  0.0 0.000 0.043 0.043  2 0 no 0.460 0 0 
       1 72 LYS QB 59 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.069 0 0 
       1 73 LEU QB 46 no 100.0  0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1 73 LEU QD 45 no 100.0  0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1 74 GLU QG 33 no 100.0  0.0 0.000 0.017 0.017  4 0 no 0.419 0 0 
       2  2 SER QB 58 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2  4 LEU QD  1 no 100.0  0.0 0.000 0.008 0.008 12 0 no 0.278 0 0 
       2  7 VAL QG 11 no   0.0  0.0 0.000 0.002 0.002  8 4 no 0.138 0 0 
       2 14 LEU QD 15 no  65.0 97.0 0.791 0.815 0.024  7 0 no 0.299 0 0 
       2 16 GLN QG 32 no 100.0  0.0 0.000 0.006 0.006  4 0 no 0.162 0 0 
       2 22 GLN QB 57 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2 24 GLU QB 14 no  90.0 89.7 0.045 0.050 0.005  7 0 no 0.320 0 0 
       2 24 GLU QG 69 no 100.0 99.6 1.816 1.824 0.007  1 0 no 0.358 0 0 
       2 25 ASP QB 23 no 100.0 98.3 1.735 1.766 0.031  5 0 no 0.292 0 0 
       2 26 LYS QB 56 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2 26 LYS QG 31 no 100.0  0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       2 33 TYR QB 55 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2 37 VAL QG  4 no 100.0  0.0 0.000 0.009 0.009 10 0 no 0.301 0 0 
       2 42 VAL QG 30 no 100.0  0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       2 46 LEU QB 44 no 100.0  0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       2 46 LEU QD 21 no 100.0  0.0 0.000 0.000 0.000  6 4 no 0.076 0 0 
       2 48 LYS QE 54 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2 49 ASN QB 53 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       2 51 VAL QG  3 no 100.0  0.0 0.000 0.016 0.016 10 0 no 0.315 0 0 
       2 52 VAL QG 29 no 100.0  0.0 0.000 0.001 0.001  4 0 no 0.074 0 0 
       2 53 LEU QD  8 no   0.0  0.0 0.000 0.008 0.008  8 0 no 0.244 0 0 
       2 54 LYS QD 52 no 100.0  0.0 0.000 0.003 0.003  2 0 no 0.145 0 0 
       2 59 LEU QB 28 no  95.0 96.0 0.410 0.427 0.017  4 0 no 0.328 0 0 
       2 59 LEU QD  7 no   0.0  0.0 0.000 0.006 0.006  8 0 no 0.174 0 0 
       2 61 GLU QG 43 no 100.0  0.0 0.000 0.001 0.001  4 4 no 0.138 0 0 
       2 66 VAL QG 13 no  70.0 51.0 0.004 0.009 0.004  7 0 no 0.078 0 0 
       2 67 LYS QB 27 no  75.0 96.8 0.639 0.660 0.021  4 0 no 0.478 0 0 
       2 67 LYS QG 19 no  30.0 56.5 0.189 0.335 0.146  6 0 no 0.458 0 0 
       2 68 ARG QB 26 no  60.0 92.9 0.456 0.490 0.035  4 0 no 0.390 0 0 
       2 70 GLU QB 51 no 100.0  0.0 0.000 0.002 0.002  2 0 no 0.194 0 0 
       2 70 GLU QG 50 no 100.0  0.0 0.000 0.048 0.048  2 0 no 0.470 0 0 
       2 72 LYS QB 49 no 100.0  0.0 0.000 0.000 0.000  2 0 no 0.046 0 0 
       2 73 LEU QB 42 no 100.0  0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       2 73 LEU QD 41 no 100.0  0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       2 74 GLU QG 25 no 100.0  0.0 0.000 0.010 0.010  4 0 no 0.218 0 0 
    stop_

save_



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