NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
468706 |
1a6x   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a6x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 49
_Stereo_assign_list.Total_e_low_states 7.924
_Stereo_assign_list.Total_e_high_states 185.553
_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 11 GLY QA 16 no 95.9 100.0 0.932 0.932 0.000 3 0 no 0.005 0 0
1 14 VAL QG 22 no 98.0 100.0 0.091 0.091 0.000 2 0 no 0.000 0 0
1 19 VAL QG 4 no 100.0 99.6 3.450 3.464 0.013 7 1 no 0.510 0 1
1 22 PHE QD 5 no 100.0 100.0 39.300 39.301 0.000 7 3 no 0.037 0 0
1 22 PHE QE 11 no 100.0 100.0 46.134 46.135 0.001 5 2 no 0.083 0 0
1 23 TYR QD 9 yes 100.0 100.0 20.889 20.889 0.000 5 1 no 0.038 0 0
1 23 TYR QE 8 yes 100.0 100.0 18.333 18.333 0.000 5 1 no 0.001 0 0
1 33 PHE QD 7 yes 100.0 100.0 12.682 12.682 0.000 5 0 no 0.009 0 0
1 33 PHE QE 14 yes 100.0 100.0 5.256 5.256 0.000 4 2 no 0.007 0 0
1 36 VAL QG 18 no 100.0 100.0 0.200 0.200 0.000 3 1 no 0.000 0 0
1 37 GLY QA 20 no 100.0 100.0 0.274 0.274 0.000 3 2 no 0.003 0 0
1 38 GLN QE 24 no 71.4 82.2 0.395 0.481 0.086 1 0 no 0.901 0 5
1 40 VAL QG 2 no 100.0 100.0 3.148 3.148 0.000 8 2 no 0.000 0 0
1 43 GLY QA 23 no 100.0 91.5 2.515 2.749 0.235 2 1 yes 1.813 2 11
1 49 VAL QG 1 no 100.0 100.0 2.227 2.227 0.000 9 0 no 0.000 0 0
1 64 GLY QA 6 no 93.9 100.0 0.218 0.218 0.000 5 0 no 0.021 0 0
1 66 VAL QG 13 no 100.0 100.0 3.616 3.616 0.000 4 1 no 0.000 0 0
1 70 LEU QD 12 no 100.0 100.0 0.900 0.900 0.000 4 0 no 0.000 0 0
1 71 VAL QG 3 no 100.0 100.0 1.046 1.046 0.000 8 3 no 0.000 0 0
1 74 GLY QA 17 no 100.0 100.0 0.624 0.624 0.000 3 1 no 0.013 0 0
1 75 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 79 PHE QD 10 no 73.5 65.8 14.587 22.176 7.589 5 2 yes 4.235 39 40
1 83 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 84 VAL QG 15 no 100.0 100.0 0.811 0.811 0.000 3 0 no 0.000 0 0
stop_
save_
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