NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
385732 |
1l7y   |
5329 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l7y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 24
_Stereo_assign_list.Total_e_low_states 0.015
_Stereo_assign_list.Total_e_high_states 2.188
_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 13 LYS QB 13 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 14 VAL QG 1 no 100.0 100.0 0.001 0.001 0.000 23 7 no 0.075 0 0
1 16 PHE QB 24 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 18 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 17 no 4.2 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 30 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 8 1 no 0.136 0 0
1 33 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.030 0 0
1 34 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QG 37 no 29.2 100.0 0.385 0.385 0.000 2 0 no 0.000 0 0
1 35 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 PRO QB 43 no 100.0 100.0 0.882 0.882 0.000 1 0 no 0.000 0 0
1 38 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 42 VAL QG 3 no 33.3 98.8 0.003 0.003 0.000 13 3 no 0.030 0 0
1 43 LEU QD 7 no 100.0 100.0 0.001 0.001 0.000 10 0 no 0.133 0 0
1 45 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 50 PHE QB 14 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.067 0 0
1 52 VAL QG 9 no 100.0 99.9 0.230 0.231 0.000 7 0 no 0.075 0 0
1 53 PRO QB 11 no 95.8 94.5 0.086 0.091 0.005 6 0 no 0.122 0 0
1 53 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 SER QB 33 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 64 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 16 no 100.0 100.0 0.029 0.029 0.000 5 0 no 0.000 0 0
1 66 GLY QA 10 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.108 0 0
1 67 VAL QG 2 no 95.8 99.4 0.108 0.109 0.001 16 1 no 0.078 0 0
1 69 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QB 42 no 100.0 100.0 0.276 0.276 0.000 1 0 no 0.000 0 0
1 72 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QG 41 no 100.0 100.0 0.027 0.027 0.000 1 0 no 0.000 0 0
1 74 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 79 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 HIS QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 82 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 4 no 33.3 100.0 0.056 0.056 0.000 12 1 no 0.024 0 0
1 85 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QD 5 no 70.8 99.5 0.088 0.088 0.000 12 2 no 0.072 0 0
1 88 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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