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 |
|
|
576302 |
2mmw   |
21000 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 22.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 45.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.642
_Stereo_assign_list.Total_e_high_states 116.450
_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 GLY QA 22 no 70.0 93.8 0.403 0.429 0.026 1 1 no 0.348 0 0
1 2 GLY QA 17 no 100.0 0.0 0.000 0.409 0.409 2 0 yes 0.673 0 20
1 4 GLY QA 6 no 15.0 0.0 0.000 0.952 0.952 6 4 yes 0.694 0 20
1 5 HIS QB 7 no 100.0 94.7 0.299 0.316 0.017 5 0 no 0.198 0 0
1 7 PRO QB 9 no 100.0 80.0 1.978 2.472 0.494 4 2 yes 0.729 0 20
1 7 PRO QD 10 no 100.0 0.0 0.000 0.093 0.093 3 0 no 0.317 0 0
1 7 PRO QG 16 yes 100.0 94.4 0.356 0.377 0.021 2 0 no 0.139 0 0
1 8 GLU QB 3 no 55.0 18.3 2.640 14.424 11.784 7 1 yes 0.640 0 20
1 8 GLU QG 4 no 0.0 0.0 0.000 1.096 1.096 6 0 yes 0.925 0 29
1 9 TYR QB 15 no 55.0 60.4 0.213 0.352 0.139 2 0 no 0.479 0 0
1 9 TYR QD 18 yes 100.0 96.2 28.446 29.573 1.127 2 1 yes 1.186 6 24
1 9 TYR QE 21 yes 100.0 99.8 17.101 17.127 0.026 1 1 no 0.348 0 0
1 10 PHE QB 14 yes 100.0 82.8 0.597 0.720 0.124 2 0 no 0.428 0 0
1 10 PHE QD 20 no 100.0 99.6 15.601 15.668 0.068 1 1 no 0.406 0 0
1 10 PHE QE 12 no 100.0 96.4 10.520 10.913 0.394 3 3 no 0.443 0 0
1 13 GLY QA 19 yes 100.0 97.3 1.843 1.893 0.050 1 0 no 0.252 0 0
1 16 PRO QB 5 no 100.0 76.4 3.570 4.670 1.100 6 3 yes 0.970 0 33
1 16 PRO QD 11 no 100.0 95.5 3.608 3.778 0.170 3 1 no 0.406 0 0
1 16 PRO QG 8 no 100.0 97.0 4.041 4.166 0.125 4 2 no 0.443 0 0
1 18 SER QB 2 no 90.0 53.6 1.595 2.976 1.381 7 0 yes 1.424 11 23
1 19 PHE QB 1 no 90.0 0.0 0.000 2.711 2.711 10 4 yes 1.141 20 60
1 20 TYR QB 13 no 100.0 0.0 0.000 1.335 1.335 2 0 yes 1.204 20 20
stop_
save_
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