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 |
|
|
399061 |
1tte   |
6202 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tte
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 21
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 7.806
_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 14 VAL QG 9 no 90.5 100.0 1.338 1.338 0.000 12 2 no 0.000 0 0
1 24 LEU QD 10 no 4.8 100.0 0.007 0.007 0.000 12 3 no 0.000 0 0
1 27 VAL QG 19 no 57.1 100.0 0.107 0.107 0.000 9 0 no 0.000 0 0
1 35 LEU QD 3 no 100.0 100.0 2.086 2.086 0.000 21 3 no 0.000 0 0
1 40 LEU QD 24 no 57.1 100.0 0.184 0.184 0.000 7 0 no 0.000 0 0
1 53 VAL QG 18 no 85.7 100.0 0.268 0.268 0.000 10 0 no 0.000 0 0
1 54 VAL QG 4 no 52.4 100.0 0.145 0.145 0.000 19 0 no 0.000 0 0
1 58 VAL QG 12 no 90.5 100.0 0.145 0.145 0.000 11 1 no 0.000 0 0
1 75 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 83 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 99 VAL QG 22 no 4.8 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 102 LEU QD 20 no 9.5 100.0 0.003 0.003 0.000 9 1 no 0.000 0 0
1 106 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 109 LEU QD 28 no 4.8 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 113 LEU QD 5 no 28.6 100.0 0.006 0.006 0.000 17 4 no 0.000 0 0
1 126 VAL QG 17 no 14.3 100.0 0.020 0.020 0.000 10 0 no 0.000 0 0
1 131 LEU QD 23 no 52.4 100.0 0.112 0.112 0.000 7 0 no 0.000 0 0
1 147 LEU QD 8 no 4.8 100.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 160 VAL QG 27 no 4.8 100.0 0.006 0.006 0.000 5 1 no 0.000 0 0
1 165 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 172 LEU QD 11 no 71.4 99.9 0.171 0.171 0.000 11 1 no 0.039 0 0
1 187 VAL QG 16 no 4.8 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 189 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 28 4 no 0.060 0 0
1 190 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 193 LEU QD 15 no 57.1 96.7 0.019 0.019 0.001 10 0 no 0.116 0 0
1 195 VAL QG 21 no 100.0 100.0 1.422 1.422 0.000 8 0 no 0.000 0 0
1 198 LEU QD 14 no 95.2 100.0 1.041 1.041 0.000 10 0 no 0.000 0 0
1 213 LEU QD 1 no 100.0 99.9 0.666 0.666 0.000 38 5 no 0.060 0 0
1 214 LEU QD 13 no 52.4 100.0 0.056 0.056 0.000 10 0 no 0.000 0 0
stop_
save_
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