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 |
|
|
616452 |
5lo3   |
34032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lo3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 14.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 16.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.254
_Stereo_assign_list.Total_e_high_states 66.955
_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 2 PRO QB 21 no 60.0 45.0 0.036 0.080 0.044 5 3 no 0.210 0 0
1 2 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 2 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 3 PRO QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 PRO QD 20 no 75.0 59.0 0.582 0.985 0.403 5 3 yes 1.209 5 20
1 3 PRO QG 43 no 55.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 5 LYS QB 16 no 100.0 29.7 0.077 0.258 0.182 6 1 yes 0.541 0 14
1 5 LYS QD 35 no 55.0 52.1 0.638 1.225 0.587 3 1 yes 1.725 9 13
1 6 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 LYS QB 40 no 100.0 100.0 0.031 0.031 0.000 1 0 no 0.230 0 0
1 8 LYS QD 12 yes 90.0 79.5 0.514 0.647 0.133 6 0 no 0.629 0 2
1 9 PRO QB 17 no 70.0 20.8 0.069 0.330 0.261 6 2 no 0.792 0 8
1 9 PRO QD 26 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QG 38 no 65.0 99.1 1.222 1.233 0.011 2 1 no 0.325 0 0
1 10 GLY QA 25 no 100.0 90.0 0.082 0.091 0.009 4 0 no 0.311 0 0
1 11 ASP QB 29 no 70.0 83.0 0.104 0.125 0.021 4 1 no 0.426 0 0
1 12 ASN QB 42 no 60.0 77.3 0.107 0.138 0.031 1 1 no 0.500 0 1
1 12 ASN QD 24 yes 100.0 77.4 0.588 0.760 0.172 5 4 no 0.792 0 6
1 15 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 PRO QD 2 no 90.0 96.5 2.101 2.178 0.077 14 5 no 0.491 0 0
1 15 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 16 GLU QB 4 no 95.0 76.5 0.187 0.244 0.057 11 5 no 0.550 0 1
1 16 GLU QG 11 no 50.0 63.0 0.124 0.197 0.073 8 4 no 0.550 0 1
1 17 LYS QB 19 yes 100.0 86.3 0.418 0.485 0.067 5 2 no 0.270 0 0
1 18 LEU QB 5 no 100.0 97.0 0.036 0.037 0.001 10 4 no 0.066 0 0
1 18 LEU QD 3 no 100.0 99.7 7.983 8.005 0.022 11 5 no 0.502 0 1
1 20 LYS QB 15 no 100.0 99.7 0.021 0.021 0.000 6 1 no 0.406 0 0
1 22 GLN QB 8 no 100.0 93.5 0.059 0.063 0.004 8 0 no 0.265 0 0
1 22 GLN QE 37 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QG 39 no 50.0 62.5 0.132 0.212 0.079 1 0 yes 0.745 0 10
1 24 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 LEU QB 6 yes 100.0 95.9 1.260 1.314 0.054 10 5 no 0.238 0 0
1 25 LEU QD 1 no 100.0 94.7 7.605 8.031 0.426 15 9 no 0.238 0 0
1 27 LYS QB 28 yes 100.0 100.0 0.790 0.790 0.000 4 1 no 0.030 0 0
1 27 LYS QG 33 yes 75.0 45.9 0.182 0.397 0.215 3 0 yes 1.028 1 5
1 29 GLN QE 22 no 100.0 22.2 4.133 18.616 14.483 5 4 yes 2.480 38 56
1 29 GLN QG 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 LYS QB 14 no 100.0 100.0 0.016 0.016 0.000 6 1 no 0.219 0 0
1 31 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 32 LEU QB 9 no 100.0 95.4 0.001 0.001 0.000 8 2 no 0.000 0 0
1 32 LEU QD 7 no 65.0 32.3 6.602 20.442 13.841 10 7 yes 4.606 36 45
stop_
save_
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