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 |
|
|
649869 |
6vjq   |
30714 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vjq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.053
_Stereo_assign_list.Total_e_high_states 8.463
_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 CYS QB 21 no 30.0 96.8 0.225 0.233 0.007 4 0 no 0.137 0 0
1 2 CYS QB 24 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 3 ILE QG 20 no 55.0 98.3 0.055 0.056 0.001 4 0 no 0.073 0 0
1 5 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 GLU QG 17 no 20.0 96.5 0.018 0.018 0.001 5 0 no 0.111 0 0
1 7 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 PRO QB 27 no 10.0 96.8 0.012 0.012 0.000 2 0 no 0.071 0 0
1 8 PRO QD 30 no 15.0 85.1 0.005 0.006 0.001 1 0 no 0.109 0 0
1 8 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 12 PRO QD 8 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.130 0 0
1 12 PRO QG 26 no 75.0 70.4 0.029 0.041 0.012 2 0 no 0.252 0 0
1 14 ASN QB 4 no 100.0 99.4 2.102 2.115 0.012 12 4 no 0.250 0 0
1 14 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.034 0 0
1 15 ASP QB 10 no 90.0 99.6 0.849 0.852 0.003 8 0 no 0.138 0 0
1 16 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 17 LYS QB 3 no 100.0 100.0 0.001 0.001 0.000 12 4 no 0.075 0 0
1 17 LYS QG 1 no 95.0 99.6 0.728 0.731 0.003 16 5 no 0.104 0 0
1 20 LYS QB 2 no 65.0 99.9 0.649 0.649 0.000 12 2 no 0.073 0 0
1 20 LYS QG 18 no 40.0 99.6 0.397 0.399 0.001 5 1 no 0.108 0 0
1 21 GLY QA 9 no 100.0 0.0 0.000 0.001 0.001 9 1 no 0.122 0 0
1 22 ARG QB 15 no 95.0 53.8 0.000 0.001 0.000 6 1 no 0.103 0 0
1 22 ARG QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLY QA 5 no 80.0 100.0 0.578 0.578 0.000 12 9 no 0.028 0 0
1 24 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 PRO QD 12 no 35.0 81.7 0.008 0.010 0.002 8 6 no 0.106 0 0
1 24 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 11 no 100.0 99.9 2.690 2.693 0.003 8 1 no 0.127 0 0
1 27 CYS QB 7 no 50.0 99.9 0.063 0.063 0.000 10 0 no 0.027 0 0
1 28 TYR QB 6 no 95.0 88.0 0.000 0.000 0.000 11 0 no 0.038 0 0
stop_
save_
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