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 |
|
|
487127 |
2l1r   |
17103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 0.031
_Stereo_assign_list.Total_e_high_states 7.488
_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 6 LYS QE 28 no 85.0 99.9 0.925 0.925 0.001 1 0 no 0.077 0 0
1 6 LYS QG 13 no 70.0 99.7 0.426 0.427 0.001 4 0 no 0.072 0 0
1 10 GLU QG 12 no 45.0 99.6 0.105 0.105 0.000 4 0 no 0.072 0 0
1 14 GLU QG 27 no 75.0 97.8 0.087 0.089 0.002 1 0 no 0.185 0 0
1 15 GLU QG 16 no 85.0 100.0 0.486 0.486 0.000 3 0 no 0.000 0 0
1 16 GLN QG 3 no 100.0 98.4 0.452 0.459 0.007 9 0 no 0.270 0 0
1 17 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLU QG 19 no 40.0 98.6 0.084 0.085 0.001 2 0 no 0.094 0 0
1 20 PHE QB 18 no 100.0 100.0 2.313 2.313 0.000 2 0 no 0.045 0 0
1 21 LYS QG 11 no 100.0 99.8 1.014 1.016 0.002 4 0 no 0.120 0 0
1 28 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 24 no 15.0 100.0 0.052 0.052 0.000 1 0 no 0.000 0 0
1 34 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 42 GLY QA 2 no 80.0 98.8 0.760 0.769 0.009 9 0 no 0.171 0 0
1 43 LYS QE 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LYS QG 17 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 45 MET QG 6 no 25.0 97.1 0.095 0.098 0.003 6 0 no 0.209 0 0
1 46 ARG QD 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLY QA 1 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 50 GLN QG 8 no 80.0 99.7 0.418 0.419 0.001 5 0 no 0.101 0 0
1 52 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 PRO QG 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 GLU QG 21 no 20.0 93.0 0.029 0.031 0.002 1 0 no 0.095 0 0
1 58 GLN QG 14 no 65.0 98.9 0.097 0.098 0.001 3 0 no 0.074 0 0
1 70 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 LEU QD 7 no 85.0 100.0 0.116 0.116 0.000 5 0 no 0.029 0 0
stop_
save_
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