NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
374884 |
1eot   |
4155 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1eot
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 1
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 37.846
_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 5 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 CYS QB 8 no 100.0 100.0 1.227 1.227 0.000 13 1 no 0.010 0 0
1 11 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 26 no 100.0 100.0 1.140 1.140 0.000 5 0 no 0.010 0 0
1 13 LEU QD 12 no 100.0 100.0 0.646 0.646 0.000 12 5 no 0.000 0 0
1 15 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 25 no 100.0 99.9 0.754 0.755 0.001 5 0 no 0.030 0 0
1 19 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 20 no 100.0 100.0 0.775 0.775 0.000 6 0 no 0.000 0 0
1 20 LEU QD 7 no 100.0 100.0 2.234 2.234 0.000 13 1 no 0.000 0 0
1 21 GLN QB 19 no 100.0 100.0 0.045 0.045 0.000 6 0 no 0.000 0 0
1 22 ARG QB 24 no 100.0 48.1 0.001 0.001 0.001 5 0 no 0.028 0 0
1 23 LEU QB 23 no 100.0 100.0 0.529 0.529 0.000 5 0 no 0.000 0 0
1 23 LEU QD 5 no 100.0 100.0 6.528 6.528 0.000 17 1 no 0.000 0 0
1 24 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 TYR QB 4 no 100.0 99.9 0.838 0.839 0.001 18 4 no 0.030 0 0
1 27 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 32 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.025 0 0
1 29 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 18 no 100.0 100.0 0.596 0.596 0.000 7 0 no 0.000 0 0
1 34 CYS QB 13 no 100.0 100.0 1.767 1.767 0.000 10 1 no 0.006 0 0
1 35 PRO QB 44 no 100.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 35 PRO QD 22 no 100.0 100.0 0.640 0.640 0.000 5 0 no 0.015 0 0
1 39 VAL QG 2 no 100.0 100.0 4.915 4.915 0.000 21 2 no 0.000 0 0
1 41 PHE QB 11 no 100.0 99.9 0.294 0.294 0.000 12 0 no 0.012 0 0
1 42 LYS QB 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.035 0 0
1 45 LEU QB 27 no 100.0 88.9 0.047 0.053 0.006 4 0 no 0.061 0 0
1 45 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 48 ASP QB 16 no 100.0 100.0 0.985 0.985 0.000 8 0 no 0.000 0 0
1 49 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 CYS QB 17 no 100.0 99.9 0.285 0.286 0.000 8 1 no 0.018 0 0
1 52 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QD 31 no 100.0 100.0 0.264 0.264 0.000 3 0 no 0.000 0 0
1 55 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TRP QB 6 no 100.0 100.0 3.497 3.497 0.000 14 0 no 0.000 0 0
1 58 VAL QG 1 no 100.0 100.0 5.730 5.730 0.000 27 0 no 0.000 0 0
1 60 ASP QB 15 no 100.0 98.7 0.027 0.027 0.000 8 0 no 0.019 0 0
1 61 SER QB 9 no 100.0 100.0 0.694 0.694 0.000 13 2 no 0.000 0 0
1 65 LEU QB 10 no 100.0 100.0 0.204 0.204 0.000 12 0 no 0.000 0 0
1 65 LEU QD 3 no 100.0 100.0 2.558 2.558 0.000 19 2 no 0.000 0 0
1 66 ASP QB 14 no 100.0 100.0 0.589 0.589 0.000 8 0 no 0.000 0 0
stop_
save_
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