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 |
|
|
381214 |
1iy5   |
5469 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iy5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 15.2
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 12.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 5.201
_Stereo_assign_list.Total_e_high_states 120.465
_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 23 no 93.3 0.0 0.000 0.025 0.025 4 3 no 0.010 0 0
1 4 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 21 no 100.0 92.1 0.149 0.162 0.013 4 0 no 0.420 0 0
1 6 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 TYR QD 9 yes 100.0 100.0 26.417 26.420 0.002 14 7 no 0.065 0 0
1 9 TYR QE 4 yes 100.0 100.0 42.913 42.919 0.006 20 7 no 0.263 0 0
1 11 LYS QD 32 no 66.7 99.8 0.357 0.357 0.001 1 1 no 0.057 0 0
1 11 LYS QG 31 no 33.3 100.0 0.125 0.125 0.000 1 1 no 0.000 0 0
1 18 TYR QB 13 no 100.0 94.5 0.296 0.313 0.017 8 0 no 0.196 0 0
1 21 LEU QB 28 no 100.0 99.8 2.332 2.337 0.005 1 0 no 0.158 0 0
1 21 LEU QD 2 no 20.0 98.5 0.338 0.343 0.005 23 11 no 0.175 0 0
1 25 ASP QB 12 no 100.0 100.0 2.841 2.842 0.001 8 0 no 0.043 0 0
1 26 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 29 TYR QB 10 no 100.0 99.1 2.260 2.280 0.020 11 0 no 0.210 0 0
1 29 TYR QE 25 yes 100.0 100.0 6.775 6.775 0.000 2 0 no 0.000 0 0
1 31 ASN QB 14 no 100.0 99.9 1.405 1.406 0.001 7 0 no 0.068 0 0
1 32 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 CYS QB 16 no 100.0 99.3 1.365 1.374 0.010 6 2 no 0.183 0 0
1 34 ASN QB 15 no 93.3 91.9 0.343 0.373 0.030 6 0 no 0.482 0 0
1 35 PHE QB 8 no 100.0 99.8 2.175 2.180 0.004 14 3 no 0.117 0 0
1 35 PHE QD 24 yes 86.7 81.7 6.352 7.778 1.426 2 0 yes 2.863 4 4
1 35 PHE QE 22 yes 86.7 84.3 7.822 9.284 1.462 4 3 yes 3.354 2 2
1 36 CYS QB 5 no 100.0 92.2 5.417 5.874 0.457 20 9 yes 0.890 0 8
1 37 ASN QB 17 no 100.0 100.0 0.444 0.444 0.000 5 1 no 0.026 0 0
1 39 VAL QG 6 no 100.0 62.6 0.001 0.001 0.000 19 1 no 0.068 0 0
1 40 VAL QG 3 no 20.0 100.0 0.102 0.102 0.000 22 2 no 0.008 0 0
1 42 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 ASN QB 20 no 100.0 97.5 0.190 0.195 0.005 4 0 no 0.230 0 0
1 46 LEU QD 7 no 80.0 53.9 0.267 0.495 0.228 19 4 no 0.045 0 0
1 48 LEU QD 1 no 46.7 97.2 0.218 0.224 0.006 28 9 no 0.175 0 0
1 51 PHE QB 11 no 100.0 98.7 0.632 0.640 0.008 8 0 no 0.115 0 0
1 51 PHE QD 19 no 40.0 62.9 0.001 0.002 0.001 5 5 no 0.092 0 0
1 51 PHE QE 18 no 86.7 71.8 3.728 5.195 1.467 5 4 yes 3.485 2 3
stop_
save_
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