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 |
|
|
370372 |
1bqz   |
4227 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bqz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_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 20
_Stereo_assign_list.Total_e_low_states 0.149
_Stereo_assign_list.Total_e_high_states 9.151
_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 4 ASP QB 11 no 40.0 96.4 0.194 0.201 0.007 9 0 no 0.145 0 0
1 5 TYR QB 3 no 65.0 49.8 0.061 0.122 0.061 15 0 no 0.342 0 0
1 9 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 11 VAL QG 1 no 100.0 98.7 2.382 2.413 0.031 26 1 no 0.255 0 0
1 16 GLU QB 10 no 100.0 100.0 0.248 0.248 0.000 9 0 no 0.003 0 0
1 18 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLU QB 19 no 75.0 69.4 0.017 0.025 0.008 5 0 no 0.234 0 0
1 21 ARG QB 22 no 80.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 24 TYR QB 8 no 90.0 50.5 0.011 0.023 0.011 10 0 no 0.177 0 0
1 27 LEU QB 18 no 35.0 100.0 0.049 0.049 0.000 5 0 no 0.000 0 0
1 30 LYS QB 25 no 100.0 100.0 0.640 0.640 0.000 2 0 no 0.000 0 0
1 31 TYR QB 6 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 36 ASN QB 7 no 100.0 100.0 0.004 0.004 0.000 12 0 no 0.131 0 0
1 37 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 16 no 100.0 99.6 0.469 0.471 0.002 7 0 no 0.093 0 0
1 46 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 GLU QB 24 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.105 0 0
1 55 VAL QG 2 no 100.0 12.4 0.000 0.002 0.002 21 1 no 0.133 0 0
1 56 LEU QB 13 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.356 0 0
1 58 ASP QB 9 no 100.0 99.0 0.000 0.000 0.000 10 1 no 0.044 0 0
1 61 LYS QB 26 no 35.0 100.0 0.397 0.397 0.000 2 1 no 0.027 0 0
1 65 TYR QB 17 no 90.0 99.5 2.152 2.163 0.012 7 1 no 0.265 0 0
1 66 ASP QB 15 no 100.0 100.0 1.277 1.278 0.000 7 0 no 0.041 0 0
1 68 TYR QB 4 no 100.0 99.9 1.093 1.095 0.001 14 0 no 0.090 0 0
1 70 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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