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 |
|
|
514120 |
2lbx   |
17579 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.714
_Stereo_assign_list.Total_e_high_states 26.519
_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 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 9 no 100.0 92.6 1.093 1.180 0.087 5 3 no 0.281 0 0
1 39 LEU QB 6 no 100.0 96.0 0.655 0.682 0.027 7 2 no 0.013 0 0
1 39 LEU QD 2 no 100.0 0.0 0.000 0.061 0.061 10 4 no 0.267 0 0
1 40 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 15 no 100.0 100.0 0.050 0.050 0.000 3 0 no 0.308 0 0
1 57 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QD 14 yes 75.0 77.3 2.911 3.767 0.857 3 0 yes 2.361 3 4
1 75 LEU QD 3 no 45.0 99.8 0.394 0.395 0.001 9 0 no 0.084 0 0
1 87 VAL QG 7 no 5.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 88 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 89 PHE QD 5 no 100.0 100.0 18.254 18.254 0.000 7 1 no 0.000 0 0
1 91 VAL QG 11 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 111 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 PHE QD 1 no 70.0 68.0 1.433 2.108 0.675 10 4 yes 1.695 14 28
1 114 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 VAL QG 4 no 25.0 66.2 0.012 0.019 0.006 7 0 no 0.145 0 0
stop_
save_
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