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 |
|
|
529532 |
2lo3   |
18192 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lo3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 0.036
_Stereo_assign_list.Total_e_high_states 12.813
_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 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 6 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 7 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 8 GLU QB 27 no 10.0 100.0 0.002 0.002 0.000 8 1 no 0.000 0 0
1 8 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 9 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 10 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 10 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 11 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 11 LEU QD 38 no 10.0 86.4 0.001 0.001 0.000 6 3 no 0.055 0 0
1 12 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 LYS QB 28 no 95.0 99.3 0.958 0.965 0.007 8 3 no 0.115 0 0
1 13 LYS QD 40 no 60.0 100.0 0.638 0.638 0.000 5 2 no 0.042 0 0
1 13 LYS QG 42 no 10.0 94.9 0.009 0.010 0.000 5 3 no 0.072 0 0
1 14 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 15 ILE QG 7 no 25.0 99.9 0.469 0.469 0.000 19 3 no 0.072 0 0
1 16 GLN QB 20 no 85.0 99.3 0.282 0.284 0.002 11 7 no 0.162 0 0
1 16 GLN QE 32 no 70.0 98.4 0.136 0.138 0.002 7 3 no 0.092 0 0
1 16 GLN QG 23 no 65.0 99.7 0.386 0.388 0.001 10 7 no 0.071 0 0
1 17 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 18 ARG QB 11 no 15.0 99.8 0.117 0.117 0.000 17 9 no 0.074 0 0
1 18 ARG QD 12 no 35.0 99.7 0.108 0.108 0.000 16 8 no 0.074 0 0
1 19 VAL QG 2 no 100.0 99.9 1.774 1.775 0.001 33 11 no 0.068 0 0
1 20 CYS QB 14 no 55.0 100.0 0.122 0.122 0.000 15 4 no 0.008 0 0
1 21 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 21 GLU QG 33 no 5.0 82.1 0.005 0.007 0.001 7 4 no 0.108 0 0
1 22 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QD 46 no 85.0 99.7 0.733 0.736 0.002 4 0 no 0.103 0 0
1 22 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLY QA 21 no 100.0 99.9 1.001 1.002 0.001 11 8 no 0.068 0 0
1 25 LYS QB 16 no 5.0 100.0 0.005 0.005 0.000 13 8 no 0.000 0 0
1 25 LYS QD 18 no 90.0 98.3 0.507 0.516 0.009 12 5 no 0.237 0 0
1 26 PRO QB 5 no 95.0 99.9 0.471 0.472 0.001 21 9 no 0.071 0 0
1 26 PRO QD 3 no 65.0 99.9 0.283 0.284 0.000 23 18 no 0.078 0 0
1 26 PRO QG 8 no 100.0 0.0 0.000 0.000 0.000 18 11 no 0.000 0 0
1 27 LEU QB 15 no 10.0 99.9 0.018 0.018 0.000 14 4 no 0.014 0 0
1 27 LEU QD 1 no 95.0 99.9 4.286 4.288 0.002 52 20 no 0.093 0 0
1 29 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 29 LEU QD 25 no 75.0 99.5 0.281 0.282 0.001 9 4 no 0.099 0 0
1 32 ILE QG 9 no 95.0 99.8 0.000 0.000 0.000 17 0 no 0.043 0 0
1 33 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 34 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 HIS QB 4 no 100.0 100.0 0.000 0.000 0.000 22 8 no 0.012 0 0
1 36 LEU QB 6 no 20.0 98.2 0.185 0.188 0.003 19 0 no 0.219 0 0
1 37 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 37 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 38 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 ASN QD 52 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.013 0 0
1 39 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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