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 |
|
|
507846 |
2ena   |
10171 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ena
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 0.028
_Stereo_assign_list.Total_e_high_states 132.993
_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 10 GLU QB 29 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.160 0 0
1 10 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 11 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LYS QD 21 no 100.0 100.0 1.949 1.949 0.000 9 0 no 0.009 0 0
1 11 LYS QG 6 no 100.0 100.0 9.678 9.679 0.001 26 8 no 0.076 0 0
1 12 PRO QB 23 no 100.0 98.4 0.400 0.406 0.006 8 0 no 0.094 0 0
1 12 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 PHE QB 7 no 100.0 100.0 3.294 3.295 0.001 24 12 no 0.056 0 0
1 14 ARG QB 10 no 100.0 100.0 5.040 5.041 0.000 19 9 no 0.033 0 0
1 14 ARG QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.048 0 0
1 15 CYS QB 3 no 100.0 100.0 7.836 7.836 0.000 33 7 no 0.015 0 0
1 18 CYS QB 22 no 100.0 100.0 3.241 3.241 0.000 8 0 no 0.027 0 0
1 20 LYS QB 8 no 100.0 100.0 2.122 2.122 0.000 22 5 no 0.000 0 0
1 20 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.027 0 0
1 21 SER QB 9 no 100.0 100.0 9.435 9.436 0.001 20 7 no 0.045 0 0
1 22 PHE QB 4 no 100.0 100.0 7.649 7.649 0.001 29 14 no 0.042 0 0
1 23 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
1 23 ARG QG 28 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 24 GLN QB 15 no 100.0 100.0 2.727 2.727 0.000 14 1 no 0.016 0 0
1 25 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QG 13 no 100.0 100.0 1.235 1.235 0.000 17 5 no 0.025 0 0
1 28 LEU QB 2 no 100.0 100.0 8.956 8.959 0.003 37 14 no 0.070 0 0
1 28 LEU QD 1 no 100.0 100.0 46.300 46.304 0.004 56 22 no 0.074 0 0
1 29 ASN QD 16 no 100.0 100.0 2.262 2.262 0.000 13 4 no 0.006 0 0
1 31 HIS QB 5 no 100.0 100.0 3.794 3.794 0.000 27 4 no 0.011 0 0
1 32 ARG QB 11 no 100.0 100.0 2.778 2.779 0.000 18 4 no 0.012 0 0
1 32 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 33 MET QB 19 no 100.0 100.0 4.190 4.190 0.000 12 2 no 0.009 0 0
1 33 MET QG 12 no 100.0 100.0 3.248 3.249 0.000 17 2 no 0.027 0 0
1 34 ILE QG 17 no 100.0 100.0 3.450 3.450 0.000 12 0 no 0.024 0 0
1 35 HIS QB 14 no 100.0 100.0 3.380 3.380 0.001 15 0 no 0.055 0 0
1 38 GLU QG 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.129 0 0
1 40 PRO QD 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
stop_
save_
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