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 |
|
|
376561 |
1fqq   |
4642 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fqq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 12.1
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 24.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.081
_Stereo_assign_list.Total_e_high_states 41.019
_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 1 GLY QA 29 no 80.0 38.9 0.025 0.063 0.038 2 0 no 0.291 0 0
1 2 ILE QG 21 yes 95.0 32.2 0.258 0.800 0.542 3 0 yes 1.107 1 21
1 4 ASP QB 30 no 45.0 92.7 1.042 1.124 0.082 2 2 no 0.409 0 0
1 5 PRO QD 9 no 100.0 94.9 2.795 2.944 0.149 5 3 no 0.409 0 0
1 6 VAL QG 2 yes 100.0 47.7 1.712 3.590 1.878 11 1 yes 1.550 20 20
1 9 LEU QB 12 no 95.0 9.0 0.122 1.355 1.233 4 0 yes 1.081 5 29
1 10 LYS QB 11 no 100.0 94.3 0.975 1.034 0.059 4 0 no 0.339 0 0
1 12 GLY QA 10 no 60.0 1.4 0.017 1.222 1.205 4 0 yes 0.953 0 38
1 14 ILE QG 1 yes 85.0 50.7 0.191 0.376 0.185 12 0 no 0.508 0 2
1 15 CYS QB 20 no 100.0 86.0 1.761 2.049 0.287 3 0 no 0.560 0 8
1 16 HIS QB 19 no 60.0 20.9 0.134 0.642 0.507 3 0 yes 0.750 0 23
1 17 PRO QD 15 no 65.0 16.3 0.452 2.776 2.324 4 3 yes 1.810 20 20
1 17 PRO QG 17 no 100.0 88.7 2.300 2.593 0.292 4 4 no 0.234 0 0
1 18 VAL QG 3 no 75.0 73.4 0.789 1.075 0.286 9 1 yes 1.110 4 5
1 21 PRO QB 22 yes 100.0 100.0 0.118 0.118 0.000 3 1 no 0.000 0 0
1 21 PRO QD 13 no 100.0 99.0 0.970 0.980 0.010 4 1 no 0.162 0 0
1 23 ARG QG 4 no 100.0 98.4 1.146 1.164 0.019 6 0 no 0.112 0 0
1 24 TYR QB 5 no 100.0 90.6 2.713 2.993 0.280 6 1 no 0.578 0 5
1 27 ILE QG 33 no 100.0 100.0 1.456 1.456 0.000 1 0 no 0.016 0 0
1 28 GLY QA 32 no 100.0 65.7 0.640 0.974 0.335 1 0 yes 0.849 0 12
1 30 CYS QB 28 no 75.0 83.4 0.238 0.286 0.047 2 0 no 0.494 0 0
1 31 GLY QA 31 no 80.0 74.7 0.186 0.249 0.063 1 0 no 0.529 0 3
1 32 LEU QB 27 no 95.0 82.0 0.841 1.026 0.185 2 0 no 0.963 0 1
1 33 PRO QB 8 no 100.0 32.6 0.115 0.351 0.236 5 3 no 0.403 0 0
1 33 PRO QD 24 no 100.0 100.0 0.014 0.014 0.000 3 3 no 0.000 0 0
1 33 PRO QG 16 no 100.0 0.0 0.000 0.162 0.162 4 4 no 0.403 0 0
1 34 GLY QA 26 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.239 0 0
1 36 LYS QD 25 no 100.0 95.2 5.935 6.232 0.297 2 0 no 0.507 0 1
1 37 CYS QB 6 no 100.0 89.0 0.388 0.436 0.048 5 0 no 0.365 0 0
1 38 CYS QB 7 no 100.0 84.9 1.615 1.901 0.286 5 1 no 0.578 0 5
1 40 LYS QB 18 no 90.0 100.0 0.671 0.672 0.000 3 0 no 0.038 0 0
1 41 PRO QD 14 no 100.0 94.1 0.143 0.152 0.009 4 2 no 0.209 0 0
1 41 PRO QG 23 no 100.0 100.0 0.177 0.177 0.000 3 2 no 0.000 0 0
stop_
save_
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