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 |
|
|
502805 |
2kuy   |
16747 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kuy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 11.4
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.5
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 1.999
_Stereo_assign_list.Total_e_high_states 6.251
_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 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 PRO QB 15 no 16.7 78.0 0.183 0.234 0.052 8 2 no 0.487 0 0
1 2 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 2 PRO QG 19 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 4 TRP QB 4 no 58.3 23.2 0.003 0.011 0.009 11 0 no 0.151 0 0
1 5 CYS QB 14 no 66.7 62.7 0.066 0.106 0.039 8 2 no 0.739 0 1
1 6 TRP QB 6 no 91.7 97.0 0.037 0.038 0.001 10 0 no 0.240 0 0
1 7 TYR QB 13 no 83.3 100.0 0.042 0.042 0.000 8 2 no 0.006 0 0
1 7 TYR QD 28 no 75.0 85.5 0.279 0.326 0.047 5 2 no 0.543 0 1
1 9 LEU QB 3 yes 100.0 99.9 0.179 0.179 0.000 12 2 no 0.022 0 0
1 9 LEU QD 25 no 41.7 41.4 1.100 2.656 1.556 6 2 yes 1.850 9 11
1 11 MET QB 8 no 83.3 77.9 0.086 0.110 0.024 10 2 no 0.614 0 2
1 11 MET QG 24 no 91.7 100.0 0.008 0.008 0.000 6 2 no 0.260 0 0
1 12 CYS QB 10 no 58.3 97.1 0.205 0.212 0.006 9 0 no 0.192 0 0
1 13 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 TYR QB 34 no 50.0 74.7 0.026 0.035 0.009 4 0 no 0.205 0 0
1 17 ASP QB 23 no 91.7 1.6 0.000 0.001 0.001 6 0 no 0.078 0 0
1 18 SER QB 41 no 41.7 100.0 0.040 0.040 0.000 3 0 no 0.009 0 0
1 19 GLY QA 22 no 66.7 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 CYS QB 27 yes 100.0 100.0 0.256 0.256 0.000 5 0 no 0.000 0 0
1 22 ASP QB 18 no 91.7 99.9 0.040 0.040 0.000 7 0 no 0.462 0 0
1 23 TYR QB 17 no 66.7 36.2 0.000 0.001 0.000 7 0 no 0.061 0 0
1 24 MET QB 2 no 83.3 43.8 0.003 0.006 0.003 15 4 no 0.202 0 0
1 24 MET QG 1 no 16.7 26.9 0.003 0.009 0.007 15 4 no 0.234 0 0
1 25 TYR QB 9 no 83.3 56.9 0.239 0.421 0.182 9 0 yes 1.469 1 1
1 26 SER QB 33 yes 100.0 99.8 0.353 0.354 0.001 4 0 no 0.051 0 0
1 27 HIS QB 5 no 75.0 88.2 0.000 0.000 0.000 10 0 no 0.019 0 0
1 28 CYS QB 7 no 50.0 34.4 0.030 0.087 0.057 10 2 no 0.739 0 1
1 29 PHE QB 21 yes 100.0 99.8 0.763 0.765 0.002 6 0 no 0.089 0 0
1 30 GLY QA 40 yes 83.3 99.3 0.254 0.256 0.002 3 0 no 0.103 0 0
1 31 ILE QG 12 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.140 0 0
1 32 LYS QB 20 no 91.7 90.1 0.004 0.004 0.000 6 0 no 0.216 0 0
1 32 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 HIS QB 16 no 91.7 93.0 0.012 0.012 0.001 7 0 no 0.358 0 0
1 34 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 TYR QB 30 no 100.0 100.0 0.039 0.039 0.000 4 0 no 0.351 0 0
1 42 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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