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 |
|
|
572243 |
2m3e   |
18958 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 16.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.654
_Stereo_assign_list.Total_e_high_states 48.587
_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 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 8 no 90.0 55.7 0.681 1.223 0.542 8 0 yes 1.459 4 7
1 10 GLN QB 6 no 100.0 96.2 4.344 4.517 0.173 9 2 no 0.532 0 5
1 10 GLN QE 31 no 85.0 100.0 0.211 0.211 0.000 2 1 no 0.000 0 0
1 10 GLN QG 12 no 100.0 0.0 0.000 0.370 0.370 6 2 no 0.606 0 6
1 11 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 11 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 4 no 85.0 96.3 7.482 7.773 0.291 10 3 yes 1.271 1 6
1 16 VAL QG 5 no 95.0 72.4 0.408 0.563 0.155 9 0 no 0.556 0 1
1 19 GLY QA 7 no 100.0 94.5 1.332 1.409 0.078 8 0 no 0.450 0 0
1 28 LEU QD 13 no 100.0 98.8 0.866 0.877 0.011 5 0 no 0.164 0 0
1 32 VAL QG 10 no 100.0 98.4 4.227 4.295 0.068 6 1 no 0.819 0 1
1 33 LEU QD 1 no 95.0 96.1 11.760 12.233 0.473 28 4 yes 2.035 3 4
1 34 TYR QD 3 no 80.0 75.7 10.179 13.445 3.266 10 0 yes 2.683 18 28
1 35 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 2 no 50.0 16.3 0.233 1.429 1.195 14 1 yes 1.710 6 24
1 37 GLY QA 27 no 100.0 100.0 0.210 0.210 0.000 2 0 no 0.000 0 0
1 38 PHE QB 11 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.000 0 0
1 39 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASN QD 24 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.201 0 0
1 43 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 9 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.271 0 0
1 44 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 46 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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