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 |
|
|
384350 |
1kio   |
5273 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kio
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 0.073
_Stereo_assign_list.Total_e_high_states 8.790
_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 2 VAL QG 1 no 100.0 0.0 0.000 0.001 0.001 24 0 no 0.095 0 0
1 4 CYS QB 8 no 100.0 99.5 0.219 0.220 0.001 14 0 no 0.096 0 0
1 5 GLU QB 29 no 100.0 100.0 0.463 0.463 0.000 3 0 no 0.000 0 0
1 6 PRO QB 14 no 100.0 100.0 0.280 0.280 0.000 11 2 no 0.000 0 0
1 6 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 6 PRO QG 9 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.023 0 0
1 7 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LYS QB 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.112 0 0
1 11 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASP QB 11 no 90.0 99.8 0.746 0.747 0.001 13 0 no 0.083 0 0
1 13 LYS QB 6 no 100.0 99.3 1.419 1.429 0.010 15 4 no 0.275 0 0
1 13 LYS QG 18 no 70.0 92.5 0.117 0.126 0.009 8 0 no 0.211 0 0
1 14 CYS QB 15 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.082 0 0
1 15 ASN QB 3 no 80.0 99.7 1.799 1.806 0.006 20 4 no 0.123 0 0
1 15 ASN QD 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.048 0 0
1 17 CYS QB 4 no 100.0 100.0 1.366 1.366 0.000 19 0 no 0.032 0 0
1 18 ARG QB 7 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.061 0 0
1 18 ARG QG 25 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 19 CYS QB 2 no 100.0 98.5 0.930 0.944 0.014 21 0 no 0.260 0 0
1 20 GLY QA 21 no 90.0 100.0 0.630 0.630 0.000 7 0 no 0.000 0 0
1 22 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LYS QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 24 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 25 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 28 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 30 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 MET QB 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.048 0 0
1 33 CYS QB 5 no 50.0 87.1 0.089 0.102 0.013 17 10 no 0.275 0 0
1 34 PRO QB 16 no 100.0 98.3 0.498 0.506 0.009 9 4 no 0.285 0 0
1 34 PRO QD 13 no 100.0 100.0 0.162 0.162 0.000 12 8 no 0.020 0 0
stop_
save_
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