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 |
|
|
547727 |
2rsn   |
11496 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 0.110
_Stereo_assign_list.Total_e_high_states 17.332
_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 2 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 7 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 8 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 22 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QB 4 no 100.0 98.9 1.701 1.720 0.018 13 0 no 0.172 0 0
1 23 GLU QG 8 no 100.0 0.0 0.000 0.020 0.020 8 0 no 0.240 0 0
1 24 VAL QG 1 no 100.0 99.7 3.273 3.283 0.009 20 0 no 0.156 0 0
1 26 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 ASP QB 17 no 100.0 100.0 0.774 0.774 0.000 6 0 no 0.027 0 0
1 33 ASN QB 9 no 100.0 100.0 0.127 0.127 0.000 8 3 no 0.018 0 0
1 33 ASN QD 3 no 100.0 99.1 1.219 1.229 0.011 18 5 no 0.142 0 0
1 35 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 35 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 37 ILE QG 13 no 100.0 99.2 1.156 1.165 0.009 7 2 no 0.125 0 0
1 38 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 38 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 40 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 44 TRP QB 20 no 100.0 100.0 1.963 1.963 0.000 5 0 no 0.005 0 0
1 47 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TRP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 59 ASN QD 2 no 100.0 99.4 4.349 4.377 0.028 18 0 no 0.355 0 0
1 60 LEU QB 7 no 100.0 100.0 1.413 1.413 0.000 10 4 no 0.019 0 0
1 60 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 PHE QB 35 no 100.0 99.8 1.249 1.251 0.002 2 0 no 0.075 0 0
1 64 GLU QG 34 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.205 0 0
1 66 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.129 0 0
1 67 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 69 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 73 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 73 ARG QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QD 32 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.100 0 0
1 74 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.094 0 0
2 5 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0
stop_
save_
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