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 |
|
|
595205 |
5aas   |
25735 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5aas
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 0.019
_Stereo_assign_list.Total_e_high_states 34.779
_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 7 HIS QB 29 no 100.0 99.8 0.119 0.119 0.000 8 0 no 0.027 0 0
1 8 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.013 0 0
1 10 CYS QB 18 no 100.0 99.7 0.184 0.184 0.000 16 2 no 0.038 0 0
1 12 LEU QB 21 no 100.0 100.0 0.342 0.342 0.000 15 4 no 0.017 0 0
1 12 LEU QD 4 no 95.0 99.2 0.220 0.222 0.002 43 10 no 0.040 0 0
1 13 CYS QB 27 no 25.0 100.0 0.156 0.156 0.000 10 0 no 0.016 0 0
1 15 LEU QB 17 no 40.0 91.3 0.001 0.002 0.000 16 0 no 0.020 0 0
1 17 PHE QB 14 no 100.0 100.0 0.545 0.545 0.000 18 2 no 0.019 0 0
1 20 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 23 GLN QE 31 no 45.0 100.0 0.231 0.231 0.000 6 0 no 0.003 0 0
1 26 PHE QB 12 no 100.0 99.9 1.410 1.411 0.001 18 0 no 0.039 0 0
1 29 HIS QB 9 no 5.0 100.0 0.000 0.000 0.000 21 1 no 0.000 0 0
1 30 VAL QG 3 no 100.0 100.0 12.987 12.987 0.000 43 5 no 0.034 0 0
1 33 HIS QB 23 no 100.0 100.0 0.224 0.224 0.000 14 4 no 0.000 0 0
1 35 LYS QB 8 no 100.0 100.0 3.236 3.236 0.000 24 3 no 0.023 0 0
1 36 VAL QG 2 no 100.0 99.9 7.804 7.809 0.005 45 8 no 0.081 0 0
1 37 CYS QB 5 no 100.0 98.8 0.523 0.529 0.006 35 5 no 0.081 0 0
1 39 MET QB 15 no 100.0 100.0 0.643 0.643 0.000 18 4 no 0.019 0 0
1 40 CYS QB 26 no 100.0 100.0 0.096 0.096 0.000 10 0 no 0.012 0 0
1 43 GLN QE 19 no 100.0 99.8 0.151 0.151 0.000 16 4 no 0.035 0 0
1 44 PHE QB 10 no 40.0 100.0 0.027 0.027 0.000 20 3 no 0.000 0 0
1 48 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.017 0 0
1 50 GLN QE 24 no 30.0 99.3 0.002 0.002 0.000 13 0 no 0.010 0 0
1 51 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 6 no 100.0 100.0 2.272 2.272 0.000 32 1 no 0.005 0 0
1 53 PHE QB 16 no 100.0 99.7 0.122 0.122 0.000 16 0 no 0.025 0 0
1 56 HIS QB 7 no 100.0 99.4 0.259 0.260 0.001 24 3 no 0.058 0 0
1 57 VAL QG 1 no 100.0 100.0 1.562 1.563 0.001 52 3 no 0.029 0 0
1 58 GLN QE 28 no 100.0 100.0 1.534 1.535 0.001 10 2 no 0.037 0 0
1 60 HIS QB 11 no 100.0 100.0 0.097 0.097 0.000 20 4 no 0.018 0 0
1 61 PHE QB 22 no 100.0 97.0 0.012 0.013 0.000 14 2 no 0.037 0 0
1 63 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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