NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647121 |
6v4t   |
30503 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6v4t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 14
_Stereo_assign_list.Total_e_low_states 0.420
_Stereo_assign_list.Total_e_high_states 147.291
_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 LEU QD 36 no 7.1 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 4 LEU QD 35 no 100.0 99.9 2.032 2.034 0.002 1 0 no 0.138 0 0
1 20 LEU QD 34 no 28.6 99.5 0.175 0.176 0.001 1 0 no 0.092 0 0
1 30 VAL QG 9 no 92.9 99.9 8.439 8.448 0.009 6 1 no 0.159 0 0
1 33 LEU QD 3 no 100.0 99.9 13.448 13.461 0.013 7 1 no 0.225 0 0
1 36 LEU QD 15 no 100.0 99.8 15.540 15.569 0.028 5 0 no 0.198 0 0
1 39 VAL QG 18 no 100.0 97.6 2.340 2.396 0.056 4 0 no 0.273 0 0
1 42 VAL QG 27 no 50.0 87.6 0.040 0.045 0.006 2 0 no 0.119 0 0
1 43 LEU QD 14 no 100.0 99.8 4.183 4.193 0.010 5 0 no 0.184 0 0
1 45 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 45 LEU QD 21 no 85.7 99.7 1.016 1.019 0.003 3 1 no 0.131 0 0
1 46 VAL QG 6 no 100.0 99.0 3.631 3.668 0.037 6 0 no 0.217 0 0
1 49 VAL QG 39 no 85.7 99.9 2.671 2.672 0.002 1 1 no 0.131 0 0
2 2 LEU QD 33 no 21.4 99.5 0.181 0.182 0.001 1 0 no 0.117 0 0
2 4 LEU QD 32 no 92.9 99.2 2.415 2.434 0.020 1 0 no 0.434 0 0
2 20 LEU QD 31 no 50.0 99.5 0.270 0.272 0.001 1 0 no 0.106 0 0
2 30 VAL QG 8 no 100.0 99.9 4.731 4.738 0.007 6 1 no 0.140 0 0
2 33 LEU QD 2 no 100.0 99.9 14.670 14.686 0.016 7 1 no 0.336 0 0
2 36 LEU QD 13 no 100.0 99.9 11.653 11.662 0.009 5 0 no 0.124 0 0
2 39 VAL QG 17 no 92.9 98.7 1.968 1.994 0.026 4 0 no 0.394 0 0
2 42 VAL QG 25 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.171 0 0
2 43 LEU QD 12 no 100.0 99.9 4.720 4.723 0.003 5 0 no 0.106 0 0
2 45 LEU QB 24 no 0.0 0.0 0.000 0.043 0.043 2 0 no 0.404 0 0
2 45 LEU QD 20 no 100.0 99.9 3.313 3.315 0.002 3 1 no 0.102 0 0
2 46 VAL QG 5 no 100.0 99.5 3.866 3.885 0.019 6 0 no 0.279 0 0
2 49 VAL QG 38 no 71.4 99.9 1.350 1.350 0.001 1 1 no 0.068 0 0
3 2 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 4 LEU QD 29 no 71.4 98.3 0.551 0.560 0.010 1 0 no 0.366 0 0
3 20 LEU QD 28 no 14.3 99.3 0.019 0.019 0.000 1 0 no 0.041 0 0
3 30 VAL QG 7 no 100.0 99.9 7.093 7.098 0.005 6 1 no 0.094 0 0
3 33 LEU QD 1 no 100.0 99.6 11.656 11.703 0.047 7 1 no 0.326 0 0
3 36 LEU QD 11 no 92.9 99.9 5.128 5.133 0.005 5 0 no 0.188 0 0
3 39 VAL QG 16 no 100.0 99.3 1.516 1.526 0.010 4 0 no 0.142 0 0
3 42 VAL QG 23 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.126 0 0
3 43 LEU QD 10 no 100.0 99.9 4.037 4.041 0.004 5 0 no 0.142 0 0
3 45 LEU QB 22 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
3 45 LEU QD 19 no 100.0 100.0 2.744 2.745 0.001 3 1 no 0.057 0 0
3 46 VAL QG 4 no 100.0 99.8 8.837 8.855 0.018 6 0 no 0.164 0 0
3 49 VAL QG 37 no 85.7 100.0 2.626 2.627 0.000 1 1 no 0.057 0 0
stop_
save_
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