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 |
|
|
580011 |
2msu   |
25131 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2msu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 11.5
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 8.031
_Stereo_assign_list.Total_e_high_states 68.162
_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 ASP QB 26 no 31.6 99.7 0.091 0.092 0.000 1 0 no 0.062 0 0
1 3 LYS QB 23 no 52.6 82.4 0.350 0.424 0.075 3 1 no 0.532 0 1
1 3 LYS QD 25 no 78.9 96.8 0.974 1.006 0.032 1 0 no 0.421 0 0
1 3 LYS QE 24 no 100.0 93.7 0.621 0.663 0.042 3 2 no 0.276 0 0
1 3 LYS QG 20 no 100.0 89.9 1.571 1.747 0.176 5 1 no 0.470 0 0
1 4 GLU QB 19 no 100.0 93.8 1.779 1.896 0.117 5 1 no 0.496 0 0
1 4 GLU QG 14 no 5.3 10.6 0.029 0.274 0.245 6 0 no 0.560 0 5
1 5 VAL QG 15 no 100.0 93.1 2.516 2.702 0.186 6 3 no 0.581 0 5
1 6 ASP QB 6 no 94.7 15.5 0.113 0.732 0.618 10 2 no 0.753 0 19
1 7 GLU QB 10 no 100.0 89.6 2.053 2.291 0.238 7 0 no 0.573 0 2
1 7 GLU QG 13 no 47.4 48.8 0.025 0.052 0.027 6 0 no 0.305 0 0
1 8 VAL QG 12 no 100.0 94.1 1.826 1.940 0.114 6 0 no 0.360 0 0
1 9 ASP QB 5 no 100.0 93.6 3.486 3.724 0.238 10 0 no 0.308 0 0
1 12 LEU QB 21 no 100.0 93.7 4.258 4.543 0.285 5 2 no 0.464 0 0
1 12 LEU QD 9 no 100.0 98.3 9.562 9.730 0.169 9 3 no 0.368 0 0
1 13 SER QB 17 no 100.0 97.5 2.005 2.056 0.051 5 0 no 0.251 0 0
1 14 ASP QB 1 no 100.0 73.2 2.502 3.419 0.916 16 4 no 0.514 0 7
1 15 LEU QB 4 no 100.0 90.6 4.544 5.017 0.473 11 5 no 0.525 0 3
1 15 LEU QD 3 no 100.0 70.1 2.953 4.211 1.258 13 5 yes 0.982 0 22
1 16 GLU QB 8 no 68.4 88.5 1.381 1.559 0.179 9 1 no 0.338 0 0
1 16 GLU QG 2 no 100.0 86.6 5.721 6.605 0.884 14 2 yes 0.725 0 23
1 17 ILE QG 16 no 100.0 68.9 2.610 3.788 1.178 5 0 yes 0.921 0 32
1 19 LEU QB 18 no 100.0 98.9 1.508 1.525 0.018 5 1 no 0.308 0 0
1 19 LEU QD 22 no 94.7 93.3 1.117 1.198 0.081 4 1 no 0.413 0 0
1 20 GLU QB 11 no 100.0 92.9 1.250 1.345 0.095 6 0 no 0.380 0 0
1 20 GLU QG 7 no 100.0 94.0 5.286 5.623 0.337 9 0 no 0.582 0 9
stop_
save_
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