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 |
|
|
429217 |
2j5d   |
7288 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2j5d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 19.4
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 19.4
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 5.174
_Stereo_assign_list.Total_e_high_states 19.594
_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 15 GLU QG 14 no 0.0 0.0 0.000 0.091 0.091 4 0 no 0.649 0 3
1 17 LEU QB 32 no 93.8 92.8 0.611 0.659 0.048 2 0 no 0.353 0 0
1 20 PHE QB 8 no 68.8 98.4 0.536 0.545 0.009 5 0 no 0.336 0 0
1 21 LEU QB 31 yes 100.0 100.0 0.183 0.183 0.000 2 0 no 0.000 0 0
1 22 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 SER QB 13 no 50.0 19.9 0.040 0.200 0.160 4 0 no 0.656 0 7
1 24 LEU QB 7 no 56.3 67.6 0.091 0.135 0.044 5 0 no 0.656 0 2
1 27 SER QB 20 no 81.3 100.0 0.081 0.081 0.000 3 0 no 0.000 0 0
1 28 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 6 no 68.8 13.2 0.167 1.265 1.099 5 0 yes 2.382 8 12
1 30 LEU QB 19 no 75.0 83.6 0.005 0.006 0.001 3 0 no 0.301 0 0
1 33 GLY QA 18 no 100.0 100.0 0.019 0.019 0.000 3 0 no 0.154 0 0
1 34 LEU QB 5 no 81.3 7.2 0.007 0.098 0.091 5 0 no 0.687 0 2
1 35 GLY QA 29 yes 100.0 77.8 3.465 4.452 0.987 2 0 yes 2.232 5 7
1 37 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLY QA 28 yes 100.0 92.8 3.023 3.256 0.233 2 0 no 0.830 0 4
1 42 LEU QB 27 no 0.0 0.0 0.000 0.172 0.172 2 0 yes 1.047 1 2
2 15 GLU QG 11 no 0.0 0.0 0.000 0.052 0.052 4 0 no 0.614 0 2
2 17 LEU QB 26 no 93.8 88.9 0.576 0.648 0.072 2 0 no 0.586 0 1
2 20 PHE QB 4 no 50.0 65.5 0.146 0.223 0.077 5 0 yes 1.096 1 1
2 21 LEU QB 25 yes 100.0 100.0 0.147 0.147 0.000 2 0 no 0.000 0 0
2 22 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 23 SER QB 10 no 56.3 20.0 0.039 0.194 0.156 4 0 yes 0.681 0 8
2 24 LEU QB 3 no 56.3 90.8 0.087 0.096 0.009 5 0 no 0.314 0 0
2 27 SER QB 17 no 75.0 93.2 0.078 0.084 0.006 3 0 no 0.302 0 0
2 28 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 LEU QB 2 yes 93.8 21.0 0.282 1.345 1.063 5 0 yes 1.334 7 14
2 30 LEU QB 16 no 81.3 68.0 0.017 0.024 0.008 3 0 no 0.368 0 0
2 33 GLY QA 15 no 100.0 99.9 0.019 0.019 0.000 3 0 no 0.177 0 0
2 34 LEU QB 1 no 25.0 30.3 0.037 0.121 0.084 5 0 no 0.992 0 2
2 35 GLY QA 23 yes 100.0 85.1 2.496 2.932 0.436 2 0 yes 1.523 3 4
2 37 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 39 GLY QA 22 yes 100.0 91.4 2.268 2.481 0.213 2 0 no 0.996 0 2
2 42 LEU QB 21 no 0.0 0.0 0.000 0.064 0.064 2 0 no 0.562 0 2
stop_
save_
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