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 |
|
|
593466 |
2mnj   |
19688 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mnj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 32.1
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 53.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 798.202
_Stereo_assign_list.Total_e_high_states 845.561
_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 3 HIS QB 28 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.236 0 0
1 4 MET QB 12 no 40.0 2.0 1.714 84.353 82.638 5 0 yes 9.550 54 56
1 5 SER QB 27 no 80.0 52.7 0.176 0.334 0.158 2 0 no 0.778 0 4
1 7 GLN QG 15 no 95.0 0.0 0.000 1.363 1.363 4 0 yes 1.065 19 31
1 9 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QG 25 yes 95.0 15.9 0.346 2.181 1.835 2 0 yes 1.288 20 40
1 12 GLU QG 10 no 0.0 0.0 0.000 1.200 1.200 6 0 yes 1.112 18 20
1 14 ASP QB 14 no 70.0 53.4 0.064 0.120 0.056 4 0 no 0.585 0 2
1 15 GLU QB 13 yes 95.0 57.9 3.314 5.722 2.409 4 0 yes 1.674 19 20
1 15 GLU QG 11 yes 75.0 12.7 0.153 1.198 1.045 5 0 yes 1.953 6 18
1 16 LEU QB 24 no 45.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 6 no 75.0 0.0 0.000 112.110 112.110 10 0 yes 7.016 133 147
1 23 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLN QG 21 no 0.0 0.0 0.000 0.124 0.124 2 0 no 0.502 0 1
2 6 GLU QG 4 yes 90.0 5.1 0.733 14.327 13.594 13 0 yes 3.143 69 92
2 8 VAL QG 18 yes 80.0 75.3 0.113 0.150 0.037 3 0 no 0.440 0 0
2 9 PRO QB 17 no 100.0 99.6 0.611 0.613 0.002 3 0 no 0.107 0 0
2 10 GLU QG 9 no 100.0 0.0 0.000 0.774 0.774 6 0 yes 0.783 0 36
2 12 GLU QG 7 no 100.0 48.2 4.563 9.459 4.896 7 0 yes 1.601 51 62
2 13 VAL QG 1 no 65.0 5.1 12.634 248.426 235.792 23 4 yes 10.368 253 293
2 14 LYS QB 20 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.099 0 0
2 15 MET QB 8 yes 100.0 95.9 3.275 3.416 0.142 6 0 no 0.420 0 0
2 16 LYS QB 3 yes 100.0 9.4 15.489 164.449 148.960 14 7 yes 8.778 62 63
2 16 LYS QD 5 no 80.0 0.0 0.000 73.522 73.522 12 6 yes 6.743 83 100
2 17 ARG QB 16 yes 100.0 75.1 1.807 2.405 0.598 3 0 yes 0.699 0 25
2 17 ARG QD 2 yes 95.0 2.0 2.368 119.306 116.938 15 9 yes 7.302 167 194
2 23 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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