NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585738 |
2mih   |
19679 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mih
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 3
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.497
_Stereo_assign_list.Total_e_high_states 10.813
_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 1 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 GLN QB 9 no 40.0 66.0 0.558 0.845 0.287 4 3 no 0.992 0 4
1 2 GLN QG 13 no 50.0 44.0 0.009 0.020 0.011 3 2 no 0.168 0 0
1 3 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QB 16 no 100.0 100.0 0.005 0.005 0.000 3 3 no 0.085 0 0
1 4 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 PRO QG 8 no 100.0 98.5 1.831 1.859 0.029 4 3 no 0.265 0 0
1 5 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 6 GLY QA 6 yes 100.0 45.7 0.243 0.531 0.288 4 2 no 0.059 0 0
1 7 PRO QB 7 no 100.0 97.4 0.180 0.185 0.005 4 3 no 0.085 0 0
1 7 PRO QD 15 yes 100.0 99.9 0.397 0.397 0.000 3 3 no 0.059 0 0
1 7 PRO QG 10 no 80.0 23.3 0.035 0.149 0.114 4 4 no 0.085 0 0
1 8 ASN QB 5 no 50.0 2.9 0.013 0.442 0.429 4 0 yes 1.050 1 5
1 9 PRO QB 12 no 100.0 78.0 0.997 1.278 0.281 3 2 no 0.992 0 4
1 9 PRO QD 23 no 100.0 84.5 1.649 1.952 0.303 1 1 no 0.000 0 0
1 9 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 LEU QB 4 yes 100.0 100.0 0.231 0.231 0.000 4 0 no 0.000 0 0
1 11 HIS QB 11 no 30.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 13 LYS QB 2 no 20.0 52.0 0.007 0.013 0.006 5 4 no 0.000 0 0
1 13 LYS QD 20 no 100.0 82.6 0.074 0.090 0.016 2 2 no 0.185 0 0
1 13 LYS QE 19 no 40.0 57.3 0.429 0.749 0.320 2 2 no 0.835 0 4
1 13 LYS QG 3 no 60.0 8.1 0.080 0.985 0.905 5 5 yes 1.235 5 6
1 14 LYS QB 1 no 70.0 49.8 0.307 0.617 0.310 5 4 yes 1.443 1 2
1 14 LYS QD 21 no 90.0 61.0 0.140 0.230 0.090 1 1 no 0.185 0 0
1 14 LYS QG 14 yes 90.0 55.8 0.131 0.235 0.104 3 3 no 0.185 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 7:37:53 PM GMT (wattos1)