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 |
|
|
587882 |
2mwr   |
25352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.734
_Stereo_assign_list.Total_e_high_states 144.820
_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 1 ILE QG 22 no 100.0 100.0 0.729 0.729 0.000 9 0 no 0.000 0 0
1 2 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 2 TYR QD 26 no 95.0 90.8 7.673 8.455 0.782 8 0 yes 3.315 3 4
1 2 TYR QE 33 no 95.0 94.6 1.657 1.752 0.095 6 1 yes 1.226 1 1
1 3 TRP QB 20 no 100.0 100.0 1.385 1.385 0.000 10 2 no 0.000 0 0
1 4 ILE QG 8 no 100.0 100.0 2.498 2.498 0.000 19 2 no 0.002 0 0
1 6 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QB 29 no 100.0 100.0 0.923 0.923 0.000 7 1 no 0.000 0 0
1 7 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 7 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 8 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.003 0 0
1 8 PHE QD 23 no 100.0 100.0 24.600 24.600 0.000 9 1 no 0.021 0 0
1 8 PHE QE 31 no 100.0 100.0 21.275 21.275 0.000 6 0 no 0.015 0 0
1 9 GLY QA 36 no 100.0 100.0 0.542 0.542 0.000 5 2 no 0.000 0 0
1 10 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 11 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 30 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.189 0 0
1 12 LEU QD 21 no 100.0 99.9 0.774 0.775 0.001 9 0 no 0.096 0 0
1 18 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 19 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 19 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 LEU QD 5 no 95.0 62.7 8.835 14.083 5.247 24 6 no 0.000 0 0
1 21 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 21 LEU QD 14 no 100.0 100.0 4.830 4.830 0.000 15 7 no 0.000 0 0
1 22 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 VAL QG 1 no 50.0 0.6 0.020 3.238 3.217 36 3 no 0.000 0 0
1 26 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QD 6 no 95.0 100.0 0.286 0.286 0.000 22 1 no 0.000 0 0
1 31 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0
1 34 PHE QB 2 no 100.0 100.0 1.636 1.636 0.000 28 11 no 0.023 0 0
1 34 PHE QD 7 yes 100.0 100.0 19.726 19.726 0.000 20 9 no 0.018 0 0
1 34 PHE QE 40 yes 100.0 100.0 8.136 8.136 0.000 4 2 no 0.007 0 0
1 37 ILE QG 11 no 100.0 100.0 0.477 0.477 0.000 16 6 no 0.007 0 0
1 38 LEU QB 10 no 100.0 99.9 7.949 7.955 0.006 17 9 no 0.120 0 0
1 38 LEU QD 4 no 100.0 81.7 1.698 2.078 0.380 27 11 no 0.000 0 0
1 40 VAL QG 3 no 100.0 100.0 7.214 7.214 0.000 27 0 no 0.000 0 0
1 42 LEU QB 35 no 100.0 100.0 0.849 0.849 0.000 5 2 no 0.000 0 0
1 42 LEU QD 9 no 100.0 100.0 6.669 6.669 0.000 17 4 no 0.000 0 0
1 43 PRO QB 17 no 100.0 100.0 0.406 0.406 0.000 12 0 no 0.003 0 0
1 43 PRO QD 13 no 100.0 100.0 0.462 0.462 0.000 15 5 no 0.002 0 0
1 43 PRO QG 12 no 100.0 99.9 2.068 2.070 0.002 15 1 no 0.090 0 0
1 45 TRP QB 24 no 100.0 100.0 0.816 0.816 0.000 8 0 no 0.000 0 0
1 47 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 15 no 100.0 100.0 0.951 0.951 0.000 14 0 no 0.000 0 0
stop_
save_
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