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 |
|
|
398060 |
1t5q   |
6245 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t5q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 31.3
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 65.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 56.271
_Stereo_assign_list.Total_e_high_states 92.663
_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 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 GLU QB 21 no 55.0 3.7 0.050 1.333 1.283 8 0 yes 1.153 6 33
1 4 GLY QA 20 yes 100.0 61.4 7.796 12.688 4.891 8 0 yes 2.450 28 46
1 7 ILE QG 19 no 70.0 7.7 0.051 0.667 0.615 8 0 yes 1.158 10 12
1 8 SER QB 24 no 65.0 11.0 0.109 0.987 0.879 7 0 yes 1.224 9 18
1 9 ASP QB 18 no 65.0 23.3 0.693 2.977 2.284 8 0 yes 1.686 26 39
1 10 TYR QB 17 no 100.0 95.9 0.075 0.078 0.003 8 0 no 0.206 0 0
1 11 SER QB 29 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.083 0 0
1 12 ILE QG 15 yes 100.0 88.1 0.462 0.524 0.063 9 0 no 0.320 0 0
1 14 MET QB 9 no 70.0 71.6 0.190 0.266 0.075 11 0 yes 1.030 2 6
1 15 ASP QB 23 no 100.0 82.5 1.204 1.460 0.256 7 0 no 0.511 0 1
1 16 LYS QB 12 yes 100.0 78.3 1.232 1.574 0.342 10 0 no 0.893 0 8
1 17 ILE QG 28 no 35.0 27.5 0.008 0.028 0.021 5 0 no 0.219 0 0
1 18 HIS QB 16 no 100.0 0.0 0.000 0.333 0.333 8 0 yes 0.664 0 10
1 19 GLN QB 13 no 55.0 59.6 1.649 2.765 1.117 10 1 yes 1.967 20 35
1 19 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 20 GLN QB 1 no 100.0 26.4 0.468 1.777 1.309 15 4 yes 1.171 14 20
1 20 GLN QE 25 yes 90.0 24.6 3.826 15.572 11.746 7 5 yes 3.057 35 45
1 20 GLN QG 2 no 100.0 5.5 0.442 8.088 7.647 15 11 yes 2.164 18 40
1 21 ASP QB 26 no 50.0 18.9 0.269 1.426 1.156 6 0 yes 1.391 10 17
1 22 PHE QB 22 no 100.0 99.8 0.076 0.076 0.000 7 0 no 0.047 0 0
1 23 VAL QG 4 yes 75.0 6.1 0.307 4.987 4.680 13 1 yes 2.298 20 20
1 24 ASN QB 7 no 100.0 89.4 0.069 0.077 0.008 12 4 no 0.194 0 0
1 24 ASN QD 11 yes 100.0 45.1 3.451 7.648 4.198 11 7 yes 1.548 14 34
1 25 TRP QB 3 yes 100.0 77.1 1.137 1.474 0.337 13 0 yes 0.595 0 20
1 26 LEU QD 5 yes 100.0 14.7 0.777 5.292 4.515 12 0 yes 2.100 22 40
1 27 LEU QB 14 no 65.0 5.0 0.041 0.833 0.791 9 0 yes 0.884 0 20
1 27 LEU QD 27 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.000 0 0
1 29 GLN QB 10 yes 100.0 73.2 2.787 3.808 1.021 11 5 yes 0.946 0 21
1 29 GLN QE 6 no 100.0 53.2 5.213 9.798 4.585 12 2 yes 2.207 24 35
1 29 GLN QG 8 yes 80.0 65.8 3.547 5.389 1.842 12 5 yes 1.286 21 24
1 30 LYS QB 30 no 55.0 61.3 0.434 0.707 0.273 4 0 yes 1.355 6 11
stop_
save_
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