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 |
|
|
582928 |
2mey   |
7276 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mey
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.337
_Stereo_assign_list.Total_e_high_states 12.694
_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 GLN QE 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.135 0 0
1 7 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 12 PHE QD 24 no 50.0 93.8 0.301 0.321 0.020 3 0 no 0.509 0 1
1 21 ILE QG 8 no 100.0 99.5 0.592 0.595 0.003 8 0 no 0.126 0 0
1 25 ASN QD 34 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.204 0 0
1 34 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 35 LEU QD 1 no 100.0 99.2 5.648 5.696 0.047 27 8 no 0.306 0 0
1 39 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QE 22 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.031 0 0
1 39 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 9 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.066 0 0
1 43 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 45 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ASN QB 13 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.281 0 0
1 46 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.045 0 0
1 49 LYS QD 7 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.236 0 0
1 53 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.087 0 0
1 61 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 ASP QB 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 63 VAL QG 3 no 0.0 0.0 0.000 0.016 0.016 10 0 no 0.341 0 0
1 64 VAL QG 2 no 100.0 100.0 0.981 0.981 0.000 11 0 no 0.000 0 0
1 65 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QB 23 no 100.0 99.8 1.553 1.556 0.003 3 0 no 0.074 0 0
1 69 GLU QB 11 no 95.0 100.0 0.847 0.847 0.000 6 0 no 0.041 0 0
1 72 GLN QE 29 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 85 ASN QB 16 no 100.0 96.0 1.406 1.464 0.058 4 0 no 0.693 0 2
1 85 ASN QD 28 no 0.0 0.0 0.000 0.157 0.157 2 0 no 0.591 0 4
1 86 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 105 ASP QB 5 no 100.0 99.6 1.028 1.032 0.004 10 4 no 0.135 0 0
1 113 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 117 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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