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 |
|
|
529711 |
2lml   |
16860 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lml
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_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 0.202
_Stereo_assign_list.Total_e_high_states 51.950
_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 4 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 LEU QD 6 no 35.0 75.1 0.015 0.021 0.005 26 6 no 0.282 0 0
1 7 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 7 LEU QD 11 no 100.0 99.8 0.278 0.279 0.001 17 2 no 0.113 0 0
1 9 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 10 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 12 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 12 no 100.0 99.9 0.404 0.404 0.000 16 2 no 0.077 0 0
1 15 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 VAL QG 33 no 80.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 22 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 22 LEU QD 1 no 100.0 99.9 8.753 8.758 0.005 34 10 no 0.282 0 0
1 24 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TRP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 38 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 LEU QD 9 no 95.0 98.8 1.777 1.798 0.021 19 5 no 0.286 0 0
1 44 VAL QG 14 no 95.0 100.0 0.000 0.000 0.000 14 0 no 0.052 0 0
1 46 LEU QD 8 no 100.0 99.9 7.197 7.201 0.004 19 4 no 0.144 0 0
1 47 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 22 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.152 0 0
1 48 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 50 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 57 no 15.0 86.5 0.083 0.096 0.013 1 1 no 0.275 0 0
1 56 LEU QD 35 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.100 0 0
1 59 LEU QD 10 no 75.0 92.8 0.935 1.008 0.073 18 4 no 0.349 0 0
1 62 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 LEU QD 3 no 100.0 100.0 4.779 4.779 0.000 30 7 no 0.068 0 0
1 64 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 65 VAL QG 2 no 100.0 100.0 5.806 5.807 0.001 32 4 no 0.094 0 0
1 68 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 68 LEU QD 13 no 100.0 99.4 1.288 1.295 0.007 16 5 no 0.218 0 0
1 71 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 71 LEU QD 7 no 65.0 98.7 1.637 1.660 0.022 20 7 no 0.213 0 0
1 72 VAL QG 4 no 100.0 99.6 10.901 10.944 0.043 27 2 no 0.305 0 0
1 75 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.065 0 0
1 76 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 5 no 100.0 100.0 7.886 7.887 0.002 26 5 no 0.118 0 0
1 80 LEU QB 39 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.148 0 0
1 80 LEU QD 19 no 95.0 98.6 0.004 0.004 0.000 8 0 no 0.264 0 0
stop_
save_
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