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 |
|
|
557210 |
2lyb   |
18716 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.617
_Stereo_assign_list.Total_e_high_states 320.725
_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 VAL QG 22 no 100.0 100.0 5.887 5.887 0.000 7 4 no 0.000 0 0
1 7 LEU QB 64 no 100.0 100.0 1.195 1.195 0.000 1 0 no 0.002 0 0
1 7 LEU QD 1 no 100.0 100.0 15.023 15.023 0.000 15 5 no 0.016 0 0
1 8 SER QB 23 no 100.0 100.0 0.193 0.193 0.000 6 0 no 0.000 0 0
1 9 GLY QA 30 no 100.0 100.0 5.401 5.401 0.000 5 2 no 0.032 0 0
1 10 GLY QA 52 no 100.0 100.0 1.557 1.557 0.000 2 0 no 0.000 0 0
1 11 GLU QB 51 no 100.0 100.0 1.993 1.993 0.000 2 0 no 0.002 0 0
1 11 GLU QG 50 no 100.0 100.0 1.929 1.929 0.000 2 0 no 0.006 0 0
1 12 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.035 0 0
1 15 TRP QB 20 no 100.0 100.0 2.573 2.573 0.000 7 2 no 0.001 0 0
1 16 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 18 ILE QG 65 no 100.0 100.0 0.969 0.969 0.000 1 1 no 0.000 0 0
1 20 LEU QD 18 no 100.0 100.0 5.255 5.255 0.000 7 0 no 0.000 0 0
1 22 PRO QB 63 no 100.0 100.0 0.605 0.605 0.000 1 0 no 0.000 0 0
1 22 PRO QD 26 no 100.0 100.0 0.711 0.711 0.000 5 0 no 0.000 0 0
1 24 GLY QA 40 no 100.0 100.0 0.597 0.597 0.000 3 0 no 0.000 0 0
1 27 GLN QB 62 no 35.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 27 GLN QG 61 no 70.0 100.0 0.362 0.362 0.000 1 0 no 0.000 0 0
1 28 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 TYR QD 15 no 100.0 100.0 40.006 40.006 0.000 8 0 no 0.002 0 0
1 28 TYR QE 14 no 100.0 100.0 24.714 24.714 0.000 9 2 no 0.000 0 0
1 33 ILE QG 47 no 100.0 100.0 0.492 0.492 0.000 2 0 no 0.000 0 0
1 34 VAL QG 34 no 100.0 100.0 1.151 1.151 0.000 4 0 no 0.000 0 0
1 39 GLU QB 46 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 40 LEU QD 12 no 100.0 100.0 7.784 7.784 0.000 10 5 no 0.001 0 0
1 43 PHE QB 36 no 100.0 100.0 0.888 0.888 0.000 4 2 no 0.000 0 0
1 45 VAL QG 7 no 100.0 100.0 3.879 3.879 0.000 11 3 no 0.007 0 0
1 47 PRO QB 53 no 100.0 100.0 0.907 0.907 0.000 2 1 no 0.000 0 0
1 47 PRO QD 33 no 100.0 100.0 1.294 1.294 0.000 4 0 no 0.000 0 0
1 47 PRO QG 60 no 100.0 100.0 1.582 1.582 0.000 1 0 no 0.003 0 0
1 49 LEU QB 59 no 100.0 100.0 0.843 0.843 0.000 1 0 no 0.000 0 0
1 49 LEU QD 25 no 100.0 100.0 6.116 6.116 0.000 6 3 no 0.007 0 0
1 50 LEU QD 11 no 100.0 100.0 10.244 10.244 0.000 10 5 no 0.001 0 0
1 55 GLY QA 29 no 100.0 100.0 2.214 2.214 0.000 5 2 no 0.000 0 0
1 56 CYS QB 41 no 20.0 39.6 0.542 1.369 0.827 3 1 no 0.000 0 0
1 60 LEU QB 45 no 100.0 100.0 0.326 0.326 0.000 2 0 no 0.000 0 0
1 60 LEU QD 2 no 100.0 100.0 3.831 3.831 0.000 14 4 no 0.000 0 0
1 63 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LEU QD 5 no 100.0 100.0 8.279 8.279 0.000 12 5 no 0.000 0 0
1 64 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QD 39 no 100.0 100.0 0.343 0.343 0.000 3 0 no 0.000 0 0
1 67 LEU QB 44 no 100.0 100.0 0.754 0.754 0.000 2 0 no 0.000 0 0
1 67 LEU QD 17 no 100.0 100.0 12.378 12.378 0.000 8 3 no 0.001 0 0
1 68 GLN QB 56 no 100.0 100.0 0.793 0.793 0.000 1 0 no 0.000 0 0
1 70 GLY QA 35 no 90.0 100.0 0.192 0.192 0.000 4 2 no 0.000 0 0
1 71 SER QB 38 no 100.0 100.0 1.035 1.035 0.000 3 0 no 0.004 0 0
1 74 LEU QD 10 no 100.0 100.0 6.154 6.154 0.000 10 4 no 0.000 0 0
1 77 LEU QB 43 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 77 LEU QD 8 no 100.0 100.0 2.055 2.055 0.000 11 4 no 0.001 0 0
1 78 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 TYR QD 16 no 100.0 100.0 26.347 26.347 0.000 8 3 no 0.000 0 0
1 78 TYR QE 13 no 100.0 100.0 22.736 22.736 0.000 9 2 no 0.001 0 0
1 83 VAL QG 4 no 100.0 100.0 5.246 5.246 0.000 13 4 no 0.000 0 0
1 84 LEU QB 42 no 100.0 100.0 0.088 0.088 0.000 2 0 no 0.000 0 0
1 84 LEU QD 6 no 100.0 100.0 2.509 2.509 0.000 12 6 no 0.000 0 0
1 85 TYR QB 28 no 100.0 100.0 1.360 1.360 0.000 5 2 no 0.000 0 0
1 85 TYR QD 19 yes 90.0 88.9 44.046 49.530 5.484 7 1 yes 3.962 14 14
1 85 TYR QE 32 yes 90.0 89.2 10.770 12.076 1.306 4 0 yes 2.368 8 8
1 86 CYS QB 24 no 100.0 100.0 1.675 1.675 0.000 6 1 no 0.001 0 0
1 87 VAL QG 3 no 100.0 100.0 2.956 2.956 0.000 13 2 no 0.000 0 0
1 88 HIS QB 31 no 100.0 100.0 1.164 1.164 0.000 4 0 no 0.001 0 0
1 89 GLN QB 55 no 30.0 100.0 0.047 0.047 0.000 1 0 no 0.000 0 0
1 93 VAL QG 21 no 100.0 100.0 4.382 4.382 0.000 7 3 no 0.001 0 0
1 95 ASP QB 9 no 100.0 100.0 0.993 0.993 0.000 10 0 no 0.001 0 0
1 100 LEU QD 27 no 100.0 100.0 5.725 5.725 0.000 5 2 no 0.000 0 0
stop_
save_
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