NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407004 |
1y03   |
6427 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1y03
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.865
_Stereo_assign_list.Total_e_high_states 9.054
_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 3 MET QB 15 no 95.0 54.9 0.015 0.027 0.012 10 4 no 0.472 0 0
1 3 MET QG 14 no 25.0 43.5 0.006 0.014 0.008 10 4 no 0.343 0 0
1 4 ASN QB 8 no 60.0 7.3 0.034 0.465 0.431 16 8 yes 1.363 4 7
1 4 ASN QD 18 no 60.0 97.5 0.037 0.038 0.001 8 4 no 0.129 0 0
1 6 PRO QB 10 no 35.0 1.9 0.002 0.123 0.121 14 8 no 0.657 0 4
1 6 PRO QD 3 yes 90.0 92.3 0.530 0.574 0.044 22 12 no 0.262 0 0
1 6 PRO QG 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 8 ARG QB 19 no 90.0 100.0 0.886 0.887 0.000 2 0 no 0.041 0 0
1 8 ARG QG 17 yes 95.0 98.4 0.493 0.501 0.008 8 0 no 0.380 0 0
1 8 ARG QH1 23 no 100.0 100.0 1.236 1.236 0.000 1 1 no 0.000 0 0
1 8 ARG QH2 22 yes 100.0 100.0 1.237 1.237 0.000 2 1 no 0.000 0 0
1 12 LYS QB 5 no 45.0 99.6 0.001 0.001 0.000 18 8 no 0.010 0 0
1 12 LYS QD 7 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.141 0 0
1 12 LYS QG 9 no 85.0 49.8 0.090 0.181 0.091 14 7 no 0.681 0 6
1 16 ASP QB 2 yes 90.0 95.6 1.208 1.264 0.056 22 4 no 0.745 0 1
1 18 LEU QB 13 no 100.0 100.0 0.110 0.110 0.000 11 4 no 0.000 0 0
1 18 LEU QD 1 no 100.0 98.9 0.693 0.701 0.008 23 4 no 0.175 0 0
1 22 LYS QB 21 no 100.0 100.0 1.376 1.376 0.000 2 1 no 0.021 0 0
1 22 LYS QG 16 no 75.0 54.8 0.080 0.146 0.066 9 0 no 0.566 0 3
1 23 LYS QB 4 no 100.0 96.2 0.057 0.059 0.002 19 5 no 0.116 0 0
1 23 LYS QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.061 0 0
1 23 LYS QG 20 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 27 ASP QB 6 no 80.0 87.4 0.097 0.111 0.014 17 4 no 0.271 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 8:19:08 AM GMT (wattos1)