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 |
|
|
481125 |
1az6   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1az6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 25.7
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 65.7
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 31.539
_Stereo_assign_list.Total_e_high_states 69.198
_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 GLN QB 24 no 52.2 25.9 0.200 0.775 0.574 4 1 yes 1.035 2 14
1 2 GLN QE 34 no 95.7 49.7 1.268 2.549 1.282 2 1 yes 1.879 11 15
1 7 GLN QB 12 yes 100.0 84.7 1.785 2.107 0.322 6 2 yes 1.268 1 5
1 7 GLN QE 16 no 91.3 35.1 1.403 4.000 2.597 6 6 yes 2.211 7 11
1 7 GLN QG 1 no 21.7 18.1 0.198 1.089 0.892 10 5 yes 2.208 7 18
1 8 CYS QB 33 no 91.3 91.0 0.013 0.014 0.001 2 0 no 0.175 0 0
1 9 GLY QA 22 yes 82.6 74.7 2.430 3.252 0.822 4 0 yes 1.512 9 16
1 10 GLY QA 26 no 52.2 26.6 0.089 0.337 0.247 3 0 no 0.786 0 6
1 11 ILE QG 8 no 100.0 84.3 3.590 4.260 0.670 7 0 yes 1.147 3 19
1 12 GLY QA 32 no 100.0 100.0 0.037 0.037 0.000 2 0 no 0.000 0 0
1 13 TYR QB 6 no 73.9 29.1 1.416 4.865 3.449 8 3 yes 3.436 28 54
1 14 SER QB 21 no 73.9 37.9 0.808 2.131 1.323 4 0 yes 1.628 17 23
1 15 GLY QA 35 no 73.9 95.6 0.131 0.137 0.006 1 1 no 0.044 0 0
1 16 PRO QB 28 no 100.0 69.4 0.894 1.287 0.393 3 2 yes 0.554 0 19
1 16 PRO QD 18 yes 100.0 95.6 0.315 0.330 0.014 5 5 yes 0.726 0 23
1 16 PRO QG 9 no 82.6 59.2 1.419 2.397 0.978 7 6 yes 1.241 4 27
1 19 CYS QB 23 no 60.9 70.8 0.331 0.467 0.136 4 1 yes 1.351 1 13
1 22 GLY QA 25 no 73.9 60.7 0.059 0.097 0.038 3 0 no 0.390 0 0
1 25 CYS QB 31 no 34.8 0.2 0.001 0.286 0.286 2 0 yes 1.076 1 12
1 26 GLN QB 11 no 60.9 79.5 0.469 0.591 0.121 6 1 yes 1.379 3 18
1 26 GLN QE 15 yes 100.0 50.4 5.216 10.345 5.130 6 4 yes 2.327 10 46
1 26 GLN QG 14 no 56.5 10.9 0.183 1.679 1.496 6 4 yes 1.371 36 40
1 27 VAL QG 2 yes 100.0 95.0 6.964 7.331 0.367 9 0 yes 1.283 1 7
1 28 LEU QB 5 yes 100.0 92.4 2.003 2.168 0.165 9 4 no 0.664 0 5
1 28 LEU QD 4 no 47.8 6.7 0.196 2.918 2.722 9 4 yes 2.345 20 34
1 29 ASN QD 30 no 100.0 100.0 0.221 0.221 0.000 2 0 no 0.000 0 0
1 30 PRO QB 3 no 52.2 0.4 0.011 2.528 2.517 9 3 yes 2.703 21 23
1 30 PRO QD 13 no 95.7 99.4 0.869 0.874 0.005 6 4 no 0.096 0 0
1 30 PRO QG 7 no 100.0 100.0 0.005 0.005 0.000 8 7 no 0.096 0 0
1 31 TYR QB 10 yes 87.0 92.4 0.571 0.618 0.047 6 0 no 0.718 0 1
1 32 TYR QB 29 no 39.1 75.2 0.043 0.058 0.014 2 0 no 0.454 0 0
1 33 SER QB 20 yes 100.0 83.3 1.724 2.071 0.347 4 0 yes 1.594 1 10
1 34 GLN QE 19 no 87.0 15.8 0.700 4.434 3.735 4 0 yes 3.973 25 32
1 35 CYS QB 27 no 87.0 95.1 0.008 0.008 0.000 3 1 no 0.361 0 0
1 36 LEU QB 17 yes 91.3 71.3 2.090 2.931 0.841 5 1 yes 1.957 4 13
stop_
save_
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