NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368273 |
1aqa   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aqa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 15.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 4.715
_Stereo_assign_list.Total_e_high_states 38.555
_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 6 TYR QB 13 no 100.0 34.1 0.394 1.155 0.761 17 2 yes 0.873 0 1
1 7 TYR QB 6 no 100.0 100.0 0.082 0.082 0.000 27 8 no 0.000 0 0
1 9 LEU QD 8 no 100.0 100.0 1.909 1.909 0.000 20 1 no 0.000 0 0
1 10 GLU QB 37 no 100.0 100.0 0.027 0.027 0.000 8 0 no 0.000 0 0
1 11 GLU QB 16 no 100.0 99.8 1.227 1.229 0.003 15 4 no 0.050 0 0
1 12 ILE QG 24 no 100.0 100.0 0.771 0.771 0.000 12 3 no 0.000 0 0
1 13 GLN QB 19 no 100.0 100.0 1.328 1.328 0.000 14 0 no 0.000 0 0
1 15 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 17 ASP QB 30 no 100.0 99.4 3.355 3.377 0.022 10 0 no 0.120 0 0
1 20 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 22 TRP QB 17 yes 100.0 54.5 1.249 2.292 1.043 15 5 yes 0.880 0 1
1 23 VAL QG 5 no 100.0 100.0 0.232 0.232 0.000 27 5 no 0.000 0 0
1 25 LEU QD 4 yes 100.0 100.0 0.897 0.897 0.000 28 3 no 0.000 0 0
1 29 VAL QG 1 no 100.0 100.0 0.752 0.752 0.000 44 10 no 0.000 0 0
1 31 ASP QB 31 no 100.0 82.8 0.366 0.442 0.076 10 1 no 0.268 0 0
1 32 LEU QD 22 yes 100.0 96.2 0.257 0.267 0.010 13 2 no 0.100 0 0
1 35 PHE QB 32 no 100.0 100.0 0.003 0.003 0.000 10 2 no 0.057 0 0
1 36 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.100 0 0
1 37 GLU QB 36 no 100.0 100.0 0.058 0.058 0.000 8 0 no 0.000 0 0
1 38 GLU QB 35 no 100.0 100.0 0.589 0.589 0.000 8 0 no 0.000 0 0
1 39 HIS QB 18 no 100.0 99.7 1.708 1.713 0.005 15 6 no 0.070 0 0
1 40 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 41 GLY QA 38 no 100.0 97.3 1.794 1.844 0.050 8 2 no 0.223 0 0
1 42 GLY QA 39 no 100.0 65.2 0.090 0.138 0.048 7 2 no 0.207 0 0
1 43 GLU QB 28 no 100.0 91.4 3.045 3.331 0.287 11 2 no 0.494 0 0
1 45 VAL QG 14 no 100.0 100.0 0.187 0.187 0.000 16 4 no 0.000 0 0
1 46 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
1 46 LEU QD 3 no 100.0 100.0 0.072 0.072 0.000 32 12 no 0.000 0 0
1 48 GLU QB 34 no 100.0 100.0 3.261 3.262 0.001 8 0 no 0.033 0 0
1 51 GLY QA 15 no 100.0 62.8 0.414 0.658 0.245 15 2 no 0.367 0 0
1 52 GLY QA 44 no 100.0 29.7 0.099 0.335 0.236 5 2 no 0.367 0 0
1 53 ASP QB 33 no 100.0 100.0 0.012 0.012 0.000 8 0 no 0.000 0 0
1 56 GLU QB 25 no 100.0 99.2 1.694 1.708 0.014 11 0 no 0.115 0 0
1 57 ASN QB 43 yes 100.0 100.0 0.624 0.624 0.000 5 1 no 0.000 0 0
1 60 ASP QB 20 no 100.0 99.5 0.184 0.185 0.001 14 1 no 0.030 0 0
1 61 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 62 GLY QA 40 no 100.0 100.0 0.070 0.070 0.000 6 0 no 0.000 0 0
1 70 LEU QB 27 no 100.0 100.0 0.184 0.184 0.000 11 1 no 0.006 0 0
1 70 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 76 ILE QG 7 yes 100.0 100.0 0.275 0.275 0.000 21 2 no 0.000 0 0
1 77 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 79 LEU QD 2 no 100.0 79.4 5.808 7.312 1.504 36 8 yes 0.658 0 2
1 81 PRO QD 21 yes 100.0 100.0 0.161 0.161 0.000 14 2 no 0.000 0 0
1 86 LYS QB 26 yes 100.0 61.7 0.662 1.072 0.410 11 1 yes 0.639 0 1
stop_
save_
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