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 |
|
|
433261 |
2ju5   |
15431 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ju5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_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 20
_Stereo_assign_list.Total_e_low_states 2.022
_Stereo_assign_list.Total_e_high_states 118.779
_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 31 LEU QD 5 no 100.0 98.6 6.192 6.280 0.088 35 4 no 0.302 0 0
1 40 LEU QD 15 no 100.0 98.3 5.870 5.972 0.102 21 0 no 0.321 0 0
1 50 ILE QG 21 no 100.0 98.7 3.776 3.827 0.051 10 0 no 0.322 0 0
1 52 LEU QD 16 no 100.0 77.9 1.161 1.491 0.330 20 4 no 0.453 0 0
1 64 ILE QG 17 no 100.0 99.8 0.982 0.985 0.002 15 0 no 0.101 0 0
1 70 ILE QG 19 no 100.0 100.0 0.795 0.795 0.000 13 0 no 0.001 0 0
1 71 LEU QD 3 no 100.0 97.7 12.907 13.208 0.301 37 6 no 0.444 0 0
1 82 VAL QG 18 no 100.0 91.2 0.061 0.067 0.006 14 0 no 0.235 0 0
1 84 LEU QD 10 no 100.0 99.6 12.078 12.127 0.049 27 3 no 0.206 0 0
1 87 VAL QG 6 no 100.0 99.7 2.388 2.394 0.006 33 2 no 0.146 0 0
1 89 VAL QG 13 no 100.0 98.9 12.347 12.479 0.132 25 5 no 0.453 0 0
1 108 LEU QD 14 no 100.0 99.7 7.585 7.605 0.019 23 4 no 0.163 0 0
1 114 VAL QG 7 no 100.0 99.4 10.371 10.434 0.063 32 4 no 0.306 0 0
1 120 LEU QD 8 no 100.0 98.0 10.329 10.544 0.215 30 4 no 0.320 0 0
1 121 VAL QG 4 no 100.0 97.9 2.682 2.739 0.057 36 3 no 0.215 0 0
1 123 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 130 LEU QD 9 no 100.0 90.9 1.153 1.268 0.115 28 1 no 0.408 0 0
1 144 VAL QG 2 no 100.0 98.8 10.577 10.704 0.127 40 3 no 0.377 0 0
1 147 VAL QG 11 no 100.0 96.6 8.044 8.328 0.284 26 6 no 0.404 0 0
1 151 LEU QD 1 no 100.0 99.2 1.683 1.696 0.014 41 6 no 0.332 0 0
1 153 LEU QD 12 no 100.0 99.0 5.776 5.835 0.060 25 3 no 0.286 0 0
stop_
save_
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