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 | in_dress | stage | program | type | subtype | subsubtype |
|
|
375319 |
1ezo   |
4986 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ezo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 10
_Stereo_assign_list.Total_e_low_states 0.000
_Stereo_assign_list.Total_e_high_states 6.696
_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 7 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 37 11 no 0.003 0 0
1 8 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 20 LEU QD 3 no 50.0 100.0 0.775 0.775 0.000 31 18 no 0.002 0 0
1 23 VAL QG 25 no 60.0 100.0 0.257 0.257 0.000 19 8 no 0.001 0 0
1 35 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 27 9 no 0.005 0 0
1 37 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 25 8 no 0.003 0 0
1 43 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 75 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0
1 76 LEU QD 28 no 30.0 100.0 0.161 0.161 0.000 17 2 no 0.000 0 0
1 89 LEU QD 9 no 30.0 100.0 0.015 0.015 0.000 27 10 no 0.002 0 0
1 97 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 21 7 no 0.000 0 0
1 103 LEU QD 38 no 20.0 100.0 0.456 0.456 0.000 14 4 no 0.000 0 0
1 110 VAL QG 34 no 20.0 100.0 0.002 0.002 0.000 15 6 no 0.000 0 0
1 113 LEU QD 44 no 40.0 100.0 0.410 0.410 0.000 8 2 no 0.002 0 0
1 115 LEU QD 7 no 10.0 100.0 0.004 0.004 0.000 28 14 no 0.001 0 0
1 121 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.003 0 0
1 122 LEU QD 43 no 10.0 100.0 0.070 0.070 0.000 11 8 no 0.000 0 0
1 135 LEU QD 47 no 20.0 100.0 0.037 0.037 0.000 8 6 no 0.000 0 0
1 139 LEU QD 12 no 50.0 100.0 0.445 0.445 0.000 25 8 no 0.004 0 0
1 147 LEU QD 39 no 20.0 100.0 0.014 0.014 0.000 14 6 no 0.001 0 0
1 151 LEU QD 31 no 50.0 100.0 0.273 0.273 0.000 16 7 no 0.003 0 0
1 160 LEU QD 40 no 100.0 4.7 0.000 0.000 0.000 12 9 no 0.003 0 0
1 181 VAL QG 24 no 30.0 100.0 0.181 0.181 0.000 19 1 no 0.001 0 0
1 183 VAL QG 48 no 10.0 100.0 0.023 0.023 0.000 6 4 no 0.000 0 0
1 192 LEU QD 17 no 10.0 100.0 0.000 0.000 0.000 23 15 no 0.000 0 0
1 195 LEU QD 27 no 100.0 84.4 0.000 0.000 0.000 19 13 no 0.003 0 0
1 196 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 22 9 no 0.000 0 0
1 198 LEU QD 32 no 100.0 28.9 0.000 0.000 0.000 16 8 no 0.003 0 0
1 244 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.001 0 0
1 246 VAL QG 16 no 0.0 0.0 0.000 0.000 0.000 23 9 no 0.006 0 0
1 247 LEU QD 10 no 30.0 100.0 0.603 0.603 0.000 27 12 no 0.002 0 0
1 259 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 20 5 no 0.001 0 0
1 261 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 25 11 no 0.002 0 0
1 262 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 275 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 280 LEU QD 5 no 40.0 100.0 0.952 0.952 0.000 28 8 no 0.003 0 0
1 284 LEU QD 11 no 20.0 100.0 0.062 0.062 0.000 26 15 no 0.000 0 0
1 285 LEU QD 42 no 20.0 100.0 0.021 0.021 0.000 11 8 no 0.000 0 0
1 290 LEU QD 4 no 30.0 100.0 0.188 0.188 0.000 29 18 no 0.004 0 0
1 293 VAL QG 6 no 10.0 100.0 0.024 0.024 0.000 28 11 no 0.004 0 0
1 299 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.004 0 0
1 302 VAL QG 15 no 10.0 99.5 0.000 0.000 0.000 24 12 no 0.002 0 0
1 304 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 311 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.003 0 0
1 343 VAL QG 23 no 20.0 100.0 0.003 0.003 0.000 20 6 no 0.000 0 0
1 347 VAL QG 2 no 80.0 100.0 0.791 0.791 0.000 31 13 no 0.003 0 0
1 357 VAL QG 21 no 100.0 100.0 0.000 0.000 0.000 21 11 no 0.001 0 0
1 361 LEU QD 26 no 70.0 100.0 0.929 0.929 0.000 19 10 no 0.001 0 0
stop_
save_
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