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 |
|
|
566979 |
2lz4   |
18648 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lz4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 21
_Stereo_assign_list.Total_e_low_states 1.256
_Stereo_assign_list.Total_e_high_states 133.280
_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 GLY QA 24 no 100.0 99.5 2.419 2.432 0.013 5 0 no 0.201 0 0
1 4 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 40 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.183 0 0
1 8 MET QB 22 no 100.0 99.5 0.154 0.155 0.001 6 0 no 0.126 0 0
1 8 MET QG 18 no 76.2 76.9 0.868 1.129 0.261 8 1 no 0.494 0 0
1 9 VAL QG 12 no 100.0 98.0 2.159 2.203 0.045 9 1 no 0.284 0 0
1 11 GLY QA 27 no 100.0 97.9 0.725 0.741 0.016 4 0 no 0.394 0 0
1 12 VAL QG 16 no 100.0 99.9 8.352 8.356 0.004 8 0 no 0.124 0 0
1 13 VAL QG 6 no 100.0 98.4 5.017 5.096 0.079 12 0 no 0.487 0 0
1 14 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 21 no 100.0 100.0 2.182 2.182 0.000 6 0 no 0.053 0 0
1 19 VAL QG 4 no 100.0 99.7 13.548 13.589 0.042 15 2 no 0.388 0 0
1 22 LEU QB 14 no 100.0 98.9 1.208 1.221 0.013 9 5 no 0.289 0 0
1 22 LEU QD 2 no 100.0 99.2 15.854 15.989 0.135 16 4 no 0.385 0 0
1 23 VAL QG 8 no 100.0 100.0 10.399 10.401 0.002 12 3 no 0.172 0 0
1 25 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 10 no 100.0 99.9 3.120 3.124 0.004 9 0 no 0.156 0 0
1 27 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 36 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.261 0 0
2 2 GLY QA 23 no 100.0 99.5 2.420 2.433 0.013 5 0 no 0.207 0 0
2 4 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LEU QD 33 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.185 0 0
2 8 MET QB 20 no 100.0 99.5 0.153 0.154 0.001 6 0 no 0.127 0 0
2 8 MET QG 17 no 76.2 76.9 0.867 1.128 0.261 8 1 no 0.493 0 0
2 9 VAL QG 11 no 100.0 98.0 2.158 2.202 0.045 9 1 no 0.287 0 0
2 11 GLY QA 25 no 100.0 97.9 0.726 0.742 0.016 4 0 no 0.392 0 0
2 12 VAL QG 15 no 100.0 100.0 8.338 8.342 0.004 8 0 no 0.124 0 0
2 13 VAL QG 5 no 100.0 98.4 5.014 5.094 0.079 12 0 no 0.486 0 0
2 14 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 ILE QG 19 no 100.0 100.0 2.181 2.181 0.000 6 0 no 0.052 0 0
2 19 VAL QG 3 no 100.0 99.7 13.549 13.591 0.041 15 2 no 0.382 0 0
2 22 LEU QB 13 no 100.0 98.9 1.207 1.220 0.013 9 5 no 0.289 0 0
2 22 LEU QD 1 no 100.0 99.2 15.884 16.020 0.136 16 4 no 0.388 0 0
2 23 VAL QG 7 no 100.0 100.0 10.398 10.400 0.002 12 3 no 0.173 0 0
2 25 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LEU QD 9 no 100.0 99.9 3.122 3.126 0.004 9 0 no 0.158 0 0
2 27 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 LYS QB 29 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.262 0 0
stop_
save_
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