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

581489 2mrf 25071 cing 4-filtered-FRED Wattos check stereo assignment distance
data_2mrf


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        36
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       15
    _Stereo_assign_list.Deassign_percentage  41.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   22.776
    _Stereo_assign_list.Total_e_high_states  242.655
    _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  5 VAL QG 29 no 100.0 97.8  3.740  3.824 0.084  9  4 no  0.694 0  1 
       1  7 LYS QB  4 no 100.0 92.9  7.773  8.370 0.597 28 13 yes 0.645 0 13 
       1  7 LYS QD 30 no 100.0 87.8  4.723  5.377 0.654  9  5 no  0.353 0  0 
       1  7 LYS QE 31 no 100.0  0.0  0.000  0.284 0.284  8  8 no  0.000 0  0 
       1  7 LYS QG 18 no 100.0 99.3  4.248  4.277 0.029 17  4 no  0.439 0  0 
       1  8 VAL QG  7 no 100.0 91.1 26.823 29.432 2.609 23  3 yes 0.990 0 71 
       1  9 ASP QB 22 no 100.0 97.7  8.489  8.691 0.202 15  3 no  0.358 0  0 
       1 10 CYS QB  1 no 100.0 87.4  5.501  6.295 0.793 36 14 yes 0.848 0 20 
       1 11 PRO QB 36 no 100.0 97.8  1.277  1.305 0.028  4  2 no  0.146 0  0 
       1 11 PRO QD 10 no 100.0 96.6  6.489  6.719 0.229 23 14 no  0.571 0  1 
       1 11 PRO QG 28 no 100.0 98.5  1.237  1.256 0.019 10  4 no  0.355 0  0 
       1 12 VAL QG  8 no 100.0 98.9 39.578 40.030 0.452 23  9 no  0.930 0  9 
       1 13 CYS QB 24 no 100.0 64.4  1.323  2.055 0.732 13  4 no  0.580 0  4 
       1 14 GLY QA 16 no 100.0 87.2  3.302  3.787 0.486 18 10 yes 0.727 0 18 
       1 15 VAL QG  3 no 100.0 93.6 19.289 20.616 1.327 28 13 yes 0.896 0 40 
       1 16 ASN QB 20 no 100.0 69.5  3.125  4.499 1.374 16  7 yes 0.718 0 32 
       1 16 ASN QD 17 no 100.0 86.5  2.521  2.915 0.394 17  4 yes 0.645 0 11 
       1 17 ILE QG  6 no 100.0 94.0  6.199  6.592 0.393 24 10 no  0.555 0  2 
       1 18 PRO QB 19 no 100.0 88.8  3.072  3.459 0.386 16  4 yes 0.632 0 15 
       1 18 PRO QD  5 no 100.0 87.4  4.013  4.589 0.576 26 12 no  0.563 0  7 
       1 18 PRO QG 14 no 100.0 59.1  0.446  0.754 0.308 20  9 yes 0.598 0 16 
       1 19 GLU QB 21 no 100.0 76.7  4.317  5.625 1.308 15  2 yes 0.694 0 19 
       1 19 GLU QG 34 no   0.0  0.0  0.000  0.027 0.027  6  0 no  0.210 0  0 
       1 20 SER QB 32 no 100.0 99.3  1.752  1.764 0.012  7  1 no  0.349 0  0 
       1 21 HIS QB 27 no   0.0  0.0  0.000  0.012 0.012 10  4 no  0.237 0  0 
       1 22 ILE QG 13 no 100.0 95.2  8.311  8.727 0.416 21  9 no  0.567 0  4 
       1 23 ASN QB 26 no 100.0 86.7  2.099  2.422 0.323 11  1 no  0.595 0  9 
       1 24 LYS QB 23 no 100.0 94.1  5.649  6.007 0.357 14  5 no  0.455 0  0 
       1 25 HIS QB  2 no 100.0 75.1  3.834  5.104 1.270 29 10 yes 0.810 0 41 
       1 26 LEU QB  9 no 100.0 85.8 10.909 12.711 1.802 23 13 yes 1.052 5 60 
       1 26 LEU QD 12 no 100.0 91.2 11.147 12.220 1.073 22 14 yes 1.015 1 20 
       1 27 ASP QB 11 no 100.0 67.7  2.822  4.167 1.345 22  6 yes 0.802 0 43 
       1 28 SER QB 33 no 100.0 88.1  2.783  3.161 0.378  7  4 no  0.199 0  0 
       1 29 CYS QB 15 no 100.0 82.2 10.296 12.523 2.227 19  9 yes 0.678 0 38 
       1 30 LEU QB 25 no 100.0 92.5  2.791  3.017 0.226 12  4 no  0.930 0  8 
       1 31 SER QB 35 no 100.0  0.0  0.000  0.043 0.043  6  2 no  0.827 0  1 
    stop_

save_
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Contact the webmaster for help, if required. Tuesday, May 28, 2024 10:46:06 PM GMT (wattos1)
image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	581489	2mrf	25071	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance