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 |
|
|
579401 |
2mke   |
19771 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mke
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.4
_Stereo_assign_list.Model_count 26
_Stereo_assign_list.Total_e_low_states 1.914
_Stereo_assign_list.Total_e_high_states 22.840
_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 8 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 3 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 9 LEU QD 1 no 88.5 100.0 0.419 0.419 0.000 25 10 no 0.046 0 0
1 10 CYS QB 10 no 3.8 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0
1 13 CYS QB 20 no 3.8 100.0 0.001 0.001 0.000 6 1 no 0.000 0 0
1 14 SER QB 7 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 15 SER QB 15 no 61.5 100.0 0.501 0.501 0.000 7 3 no 0.000 0 0
1 16 GLN QB 16 no 23.1 100.0 0.165 0.165 0.000 7 4 no 0.000 0 0
1 16 GLN QE 22 no 100.0 100.0 0.739 0.739 0.000 6 3 no 0.000 0 0
1 16 GLN QG 21 no 34.6 100.0 0.025 0.025 0.000 6 2 no 0.000 0 0
1 17 PRO QD 13 no 46.2 100.0 0.203 0.203 0.000 8 6 no 0.000 0 0
1 17 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 PRO QB 39 no 88.5 100.0 0.165 0.165 0.000 2 1 no 0.000 0 0
1 19 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 PRO QG 29 no 100.0 95.6 0.978 1.023 0.045 4 1 no 0.000 0 0
1 20 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 PHE QE 31 yes 100.0 100.0 8.703 8.703 0.000 4 2 no 0.000 0 0
1 21 PHE QE 37 no 73.1 67.0 3.617 5.399 1.781 2 0 yes 2.679 28 33
1 22 CYS QB 36 no 3.8 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 24 ASP QB 17 no 53.8 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 25 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 29 LYS QB 24 no 100.0 100.0 0.014 0.014 0.000 5 1 no 0.634 0 1
1 30 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 PHE QE 38 yes 88.5 85.4 0.484 0.567 0.083 2 1 yes 1.118 1 3
1 32 CYS QB 27 no 65.4 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 34 SER QB 12 no 100.0 99.8 1.257 1.259 0.002 8 1 no 0.132 0 0
1 35 CYS QB 11 no 84.6 99.7 0.770 0.772 0.002 8 1 no 0.132 0 0
1 36 TRP QB 26 no 100.0 100.0 0.726 0.726 0.000 4 0 no 0.000 0 0
1 39 ARG QB 19 no 34.6 100.0 0.046 0.046 0.000 6 1 no 0.000 0 0
1 39 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 42 MET QG 5 no 84.6 100.0 0.055 0.055 0.000 11 1 no 0.001 0 0
1 43 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 45 LEU QD 2 no 76.9 100.0 2.036 2.036 0.000 15 8 no 0.000 0 0
1 47 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 HIS QB 9 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 49 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 PRO QD 25 no 3.8 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
stop_
save_
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