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 |
|
|
472275 |
2rqu   |
11082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 22.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 31.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.432
_Stereo_assign_list.Total_e_high_states 172.427
_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 4 VAL QG 3 no 100.0 99.8 18.072 18.101 0.029 105 11 no 0.098 0 0
1 7 ILE QG 13 yes 100.0 99.7 1.089 1.092 0.003 6 0 no 0.085 0 0
1 18 LEU QD 1 no 100.0 99.8 13.365 13.394 0.029 120 2 no 0.370 0 0
1 21 ILE QG 19 no 50.0 38.6 0.228 0.591 0.363 3 0 yes 1.154 9 10
1 25 VAL QG 7 no 100.0 99.9 14.266 14.278 0.012 84 0 no 0.199 0 0
1 26 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 ILE QG 12 no 100.0 96.3 1.962 2.038 0.075 6 0 no 0.315 0 0
1 28 VAL QG 4 no 100.0 100.0 19.193 19.197 0.004 102 9 no 0.101 0 0
1 38 ILE QG 17 yes 100.0 90.2 0.627 0.695 0.068 4 0 no 0.935 0 2
1 41 ILE QG 20 yes 95.0 63.5 1.028 1.618 0.590 3 1 yes 1.604 3 8
1 50 VAL QG 2 no 100.0 100.0 33.947 33.956 0.009 108 0 no 0.153 0 0
1 53 VAL QG 6 no 100.0 99.8 26.463 26.510 0.048 87 10 no 0.250 0 0
1 54 SER QB 16 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.415 0 0
1 56 VAL QG 5 no 100.0 99.7 22.326 22.397 0.071 96 15 no 0.243 0 0
1 58 ILE QG 11 yes 90.0 49.7 0.574 1.154 0.580 10 3 yes 1.113 3 15
1 59 LEU QD 8 no 100.0 98.3 2.166 2.204 0.037 54 0 no 0.249 0 0
1 60 SER QB 18 no 55.0 22.1 0.149 0.675 0.526 3 0 yes 1.329 3 9
2 2 ILE QG 21 no 95.0 41.1 0.062 0.152 0.090 2 0 no 0.663 0 3
2 3 ILE QG 15 yes 100.0 89.9 0.765 0.851 0.086 4 0 no 0.459 0 0
2 4 SER QB 10 no 80.0 81.5 5.627 6.904 1.277 10 0 yes 1.594 5 30
2 10 SER QB 14 no 60.0 55.2 1.292 2.340 1.048 5 0 yes 1.726 6 15
2 11 SER QB 9 no 65.0 41.8 1.783 4.269 2.486 11 0 yes 1.780 33 61
stop_
save_
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