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 |
|
|
523057 |
2l7z   |
16252 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.241
_Stereo_assign_list.Total_e_high_states 9.892
_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 13 PRO QB 23 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.230 0 0
1 14 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 GLN QB 5 no 80.0 90.1 0.587 0.652 0.065 8 0 no 0.426 0 0
1 19 LEU QB 21 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.097 0 0
1 19 LEU QD 4 no 73.3 100.0 0.512 0.512 0.000 10 2 no 0.000 0 0
1 22 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QD 1 no 100.0 100.0 0.534 0.534 0.000 31 5 no 0.000 0 0
1 24 ARG QD 12 no 100.0 99.1 2.869 2.895 0.025 3 0 no 0.245 0 0
1 31 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 LEU QD 3 no 100.0 100.0 0.052 0.052 0.000 13 3 no 0.537 0 1
1 51 VAL QG 2 yes 100.0 100.0 0.183 0.183 0.000 13 2 no 0.000 0 0
1 54 TRP QB 10 no 100.0 99.1 0.336 0.339 0.003 5 0 no 0.130 0 0
1 55 PHE QB 16 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 56 GLN QB 9 no 60.0 69.1 0.113 0.164 0.051 6 0 no 0.278 0 0
1 57 ASN QB 7 no 100.0 100.0 1.710 1.710 0.000 7 0 no 0.049 0 0
1 58 ARG QB 8 no 100.0 94.5 1.091 1.154 0.063 6 0 no 0.352 0 0
1 60 VAL QG 6 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.060 0 0
1 61 LYS QB 15 no 100.0 99.9 1.078 1.079 0.001 2 0 no 0.077 0 0
1 62 GLU QB 19 no 66.7 89.4 0.115 0.128 0.014 1 0 no 0.177 0 0
1 62 GLU QG 14 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.129 0 0
1 63 LYS QG 18 no 46.7 97.0 0.462 0.476 0.014 1 0 no 0.187 0 0
1 65 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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