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 |
|
|
650298 |
6saa   |
34417 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6saa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 57.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.815
_Stereo_assign_list.Total_e_high_states 60.511
_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 ARG QB 25 no 80.0 28.7 0.006 0.023 0.016 6 0 no 0.287 0 0
1 2 CYS QB 6 no 100.0 81.0 0.647 0.799 0.152 17 4 no 0.054 0 0
1 3 LEU QB 2 yes 100.0 97.1 2.773 2.857 0.084 25 9 no 0.158 0 0
1 3 LEU QD 1 no 100.0 99.9 21.290 21.318 0.028 34 10 no 0.074 0 0
1 4 HIS QB 22 yes 100.0 99.8 1.925 1.930 0.005 7 0 no 0.073 0 0
1 6 GLY QA 11 yes 100.0 100.0 1.978 1.978 0.000 14 4 no 0.027 0 0
1 9 CYS QB 21 no 90.0 68.3 0.507 0.742 0.235 8 4 no 0.649 0 2
1 11 GLY QA 24 no 100.0 99.2 0.409 0.413 0.003 7 4 no 0.125 0 0
1 12 PRO QB 17 yes 80.0 73.7 0.149 0.202 0.053 10 4 no 0.516 0 2
1 12 PRO QD 15 no 20.0 0.1 0.000 0.223 0.223 13 8 no 0.516 0 2
1 13 ILE QG 20 yes 100.0 96.2 0.124 0.129 0.005 8 0 no 0.148 0 0
1 14 GLN QB 9 yes 100.0 100.0 1.174 1.174 0.000 16 7 no 0.062 0 0
1 14 GLN QE 5 yes 100.0 96.2 5.981 6.215 0.234 21 15 yes 1.223 1 2
1 14 GLN QG 8 yes 100.0 98.2 0.524 0.534 0.010 16 7 no 0.139 0 0
1 15 LYS QG 19 no 20.0 87.9 0.000 0.000 0.000 8 0 no 0.004 0 0
1 16 ILE QG 16 yes 100.0 97.0 0.391 0.403 0.012 11 1 no 0.138 0 0
1 17 PRO QD 4 no 100.0 100.0 4.108 4.109 0.001 21 8 no 0.032 0 0
1 17 PRO QG 14 yes 100.0 100.0 1.340 1.340 0.000 13 6 no 0.016 0 0
1 18 CYS QB 7 yes 100.0 98.1 2.576 2.628 0.051 17 5 no 0.181 0 0
1 19 CYS QB 23 yes 90.0 90.5 0.375 0.414 0.039 7 1 no 0.404 0 0
1 20 GLY QA 18 yes 100.0 95.2 0.709 0.744 0.036 9 1 no 0.034 0 0
1 22 CYS QB 13 no 100.0 98.6 4.276 4.335 0.059 13 1 no 0.262 0 0
1 23 SER QB 12 yes 80.0 80.9 0.350 0.433 0.083 13 0 no 0.572 0 2
1 26 LYS QB 10 no 80.0 50.2 1.969 3.923 1.954 14 3 no 0.808 0 4
1 26 LYS QD 26 no 40.0 15.2 0.087 0.570 0.483 5 1 yes 1.359 1 5
1 27 CYS QB 3 yes 100.0 98.4 3.027 3.076 0.049 23 4 no 0.099 0 0
stop_
save_
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