NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392006 |
1pqr   |
5869 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pqr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 16.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 32.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 20.647
_Stereo_assign_list.Total_e_high_states 35.892
_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 2 CYS QB 15 no 94.4 73.3 1.231 1.680 0.448 6 1 no 0.557 0 1
1 3 CYS QB 22 no 72.2 83.4 0.880 1.055 0.175 3 0 no 0.593 0 6
1 4 GLY QA 6 no 83.3 65.5 0.085 0.130 0.045 13 8 no 0.675 0 3
1 5 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 5 PRO QD 1 yes 83.3 14.2 0.432 3.052 2.620 22 10 yes 1.271 21 47
1 5 PRO QG 8 no 72.2 11.9 0.083 0.698 0.615 11 4 yes 1.016 4 13
1 6 TYR QB 14 no 100.0 100.0 0.565 0.565 0.000 6 0 no 0.006 0 0
1 8 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 CYS QB 18 no 94.4 48.1 0.037 0.076 0.040 5 0 no 0.733 0 1
1 12 HIS QB 5 no 100.0 71.4 0.568 0.796 0.227 13 3 no 0.393 0 0
1 14 CYS QB 10 yes 100.0 95.4 4.477 4.694 0.217 9 2 no 0.265 0 0
1 15 GLY QA 3 no 50.0 79.3 0.139 0.175 0.036 16 7 yes 1.004 1 5
1 16 CYS QB 11 no 61.1 58.1 3.251 5.595 2.343 9 4 yes 1.701 15 37
1 17 LYS QB 17 no 72.2 0.5 0.002 0.455 0.452 5 0 yes 1.182 2 7
1 17 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 LYS QE 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QG 13 no 27.8 54.4 0.045 0.082 0.038 7 3 no 0.494 0 0
1 19 GLY QA 20 no 5.6 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QB 4 no 72.2 30.7 1.207 3.928 2.722 14 8 yes 1.349 3 66
1 20 ARG QD 9 no 55.6 10.3 0.103 1.002 0.899 10 8 no 0.538 0 1
1 20 ARG QG 7 no 55.6 18.9 0.422 2.236 1.814 12 8 yes 1.205 4 23
1 23 TYR QB 12 yes 100.0 45.5 0.180 0.397 0.216 8 0 no 0.551 0 2
1 24 CYS QB 2 no 61.1 15.1 1.308 8.666 7.358 16 7 yes 2.398 40 73
1 25 ASP QB 19 yes 100.0 44.9 0.171 0.379 0.209 4 0 no 0.576 0 4
1 26 ARG QB 16 no 100.0 24.9 0.057 0.230 0.172 5 0 no 0.915 0 6
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 11:49:53 AM GMT (wattos1)