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 |
|
|
629667 |
6cjd   |
30417 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cjd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.5
_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 5.121
_Stereo_assign_list.Total_e_high_states 92.531
_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 27 VAL QG 17 no 100.0 99.5 3.803 3.821 0.018 6 0 no 0.158 0 0
1 28 ASP QB 19 no 100.0 100.0 0.115 0.115 0.000 5 0 no 0.002 0 0
1 29 LEU QB 12 no 100.0 85.0 0.086 0.101 0.015 9 0 no 0.173 0 0
1 29 LEU QD 7 no 100.0 99.2 7.992 8.056 0.064 19 0 no 0.242 0 0
1 30 TYR QB 18 no 100.0 96.5 0.567 0.588 0.021 5 0 no 0.200 0 0
1 33 PHE QB 10 no 100.0 0.0 0.000 0.116 0.116 12 0 no 0.265 0 0
1 37 LEU QB 16 no 100.0 98.7 0.800 0.810 0.010 7 2 no 0.124 0 0
1 37 LEU QD 1 no 100.0 98.7 7.413 7.513 0.100 28 5 no 0.260 0 0
1 38 LEU QD 6 no 100.0 100.0 4.767 4.767 0.001 21 2 no 0.050 0 0
1 60 PHE QB 11 no 95.0 41.1 0.043 0.105 0.062 10 0 no 0.454 0 0
1 66 GLY QA 22 no 100.0 99.1 0.042 0.043 0.000 2 0 no 0.235 0 0
1 71 VAL QG 13 no 100.0 99.2 9.090 9.161 0.071 8 0 no 0.445 0 0
1 80 LEU QB 14 no 100.0 80.6 0.620 0.770 0.149 7 1 no 0.405 0 0
1 80 LEU QD 5 no 40.0 94.5 1.815 1.920 0.105 22 3 no 0.302 0 0
1 84 LEU QD 4 no 100.0 99.4 10.455 10.517 0.062 23 5 no 0.245 0 0
1 87 VAL QG 8 no 100.0 99.4 5.833 5.866 0.034 16 4 no 0.171 0 0
1 92 HIS QB 20 no 100.0 97.3 1.430 1.470 0.039 3 0 no 0.265 0 0
1 93 LEU QD 9 no 100.0 99.6 3.219 3.233 0.014 15 6 no 0.121 0 0
1 97 LEU QD 3 no 100.0 99.8 9.102 9.121 0.019 25 8 no 0.141 0 0
1 99 GLY QA 21 yes 100.0 100.0 4.732 4.734 0.002 3 2 no 0.068 0 0
1 100 VAL QG 2 no 100.0 99.7 15.475 15.518 0.043 25 2 no 0.175 0 0
1 102 VAL QG 15 no 100.0 0.3 0.011 4.187 4.175 7 2 no 0.140 0 0
stop_
save_
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