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 |
|
|
528730 |
2lai   |
17525 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lai
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.9
_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 0.034
_Stereo_assign_list.Total_e_high_states 19.385
_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 11 LEU QD 29 no 100.0 100.0 3.405 3.405 0.000 1 0 no 0.028 0 0
1 14 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 21 SER QB 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0
1 25 ILE QG 5 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 28 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 29 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 30 SER QB 9 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.102 0 0
1 35 HIS QB 8 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.100 0 0
1 40 GLU QB 28 no 80.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 40 GLU QG 23 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 43 ASP QB 22 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.109 0 0
1 63 LEU QD 4 no 100.0 99.9 2.332 2.334 0.002 6 0 no 0.122 0 0
1 67 TYR QB 7 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 69 GLY QA 21 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0
1 73 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 19 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 74 ARG QB 18 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 76 VAL QG 3 yes 100.0 100.0 7.675 7.676 0.002 7 0 no 0.106 0 0
1 79 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 79 LEU QD 2 no 100.0 99.9 1.366 1.367 0.001 9 4 no 0.073 0 0
1 81 ARG QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 81 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 VAL QG 10 yes 100.0 100.0 0.138 0.138 0.000 3 0 no 0.000 0 0
1 86 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 88 LYS QB 13 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.151 0 0
1 90 LEU QB 12 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0
1 91 GLY QA 6 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.025 0 0
1 94 LEU QD 1 no 100.0 99.9 4.432 4.436 0.003 9 2 no 0.087 0 0
1 96 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
stop_
save_
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