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 |
|
|
641704 |
6gig   |
34271 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gig
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 31.8
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 50.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 77.877
_Stereo_assign_list.Total_e_high_states 129.354
_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 4 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 HIS QB 14 no 50.0 80.5 0.038 0.047 0.009 4 0 no 0.237 0 0
1 6 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 9 no 90.0 69.5 0.028 0.040 0.012 6 0 no 0.593 0 1
1 9 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TRP QB 8 no 100.0 99.2 0.283 0.285 0.002 6 0 no 0.073 0 0
1 11 LYS QB 7 yes 100.0 39.7 2.096 5.275 3.179 6 0 yes 2.132 12 15
1 11 LYS QG 2 yes 90.0 40.7 1.098 2.700 1.601 9 1 yes 1.543 7 12
1 14 TYR QB 1 no 90.0 30.9 0.070 0.227 0.157 17 1 no 0.427 0 0
1 15 LEU QB 16 yes 90.0 73.4 0.499 0.680 0.181 3 0 yes 1.301 1 1
1 16 LYS QB 3 yes 100.0 100.0 0.224 0.224 0.000 8 0 no 0.000 0 0
1 16 LYS QD 21 yes 90.0 23.8 11.844 49.687 37.843 2 1 yes 5.406 19 19
1 18 SER QB 13 no 20.0 94.0 0.028 0.030 0.002 4 0 no 0.135 0 0
1 19 PHE QB 22 yes 100.0 36.7 13.309 36.251 22.943 1 1 yes 4.592 10 10
1 21 GLY QA 6 no 100.0 56.4 1.269 2.250 0.981 7 2 yes 1.251 4 9
1 22 CYS QB 5 yes 80.0 68.0 7.170 10.547 3.377 7 2 yes 2.237 11 11
1 23 LYS QG 17 no 50.0 2.7 0.101 3.738 3.637 3 2 yes 1.915 9 12
1 24 VAL QG 10 no 80.0 33.2 0.806 2.428 1.622 6 2 yes 0.926 0 10
1 25 VAL QG 4 no 100.0 90.0 9.571 10.630 1.059 7 0 yes 1.202 2 15
1 26 VAL QG 11 no 100.0 52.8 1.253 2.372 1.119 5 0 yes 0.970 0 19
1 27 LEU QB 12 no 100.0 91.9 1.730 1.882 0.153 4 0 no 0.407 0 0
1 27 LEU QD 15 no 100.0 100.0 0.060 0.060 0.000 3 0 no 0.275 0 0
stop_
save_
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