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 |
|
|
482004 |
1iio   |
4996 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iio
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 70.8
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 926.973
_Stereo_assign_list.Total_e_high_states 1024.758
_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 20 LEU QB 3 no 48.0 6.7 1.183 17.763 16.579 13 2 yes 4.273 56 85
1 24 ASP QB 11 no 64.0 0.2 0.035 21.437 21.402 9 3 yes 3.231 57 71
1 25 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 29 SER QB 17 no 100.0 24.9 24.051 96.740 72.689 6 2 yes 6.280 50 50
1 30 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 GLU QB 10 no 100.0 99.9 1.681 1.681 0.001 9 2 no 0.090 0 0
1 31 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 GLU QB 1 yes 100.0 16.6 24.160 145.942 121.782 16 4 yes 7.567 100 115
1 32 GLU QG 22 yes 100.0 11.8 1.176 9.990 8.814 1 0 yes 3.465 25 25
1 34 MET QB 6 no 100.0 9.2 6.714 72.718 66.004 12 4 yes 8.963 50 75
1 37 LEU QB 9 no 64.0 0.8 0.430 52.920 52.490 9 1 yes 5.430 75 81
1 39 ASN QB 13 yes 100.0 6.5 3.028 46.940 43.911 8 1 yes 4.320 100 101
1 42 ASP QB 20 yes 100.0 18.0 17.420 96.758 79.337 3 2 yes 7.684 50 50
1 47 SER QB 14 no 88.0 0.2 0.036 15.536 15.500 7 1 yes 4.071 25 25
1 55 SER QB 12 no 60.0 7.3 2.900 39.554 36.654 8 1 yes 6.784 50 51
1 56 ASP QB 16 no 100.0 100.0 0.029 0.029 0.000 6 0 no 0.809 0 1
1 64 ASP QB 15 no 44.0 71.6 0.003 0.004 0.001 6 0 no 0.132 0 0
1 65 ASP QB 7 no 40.0 1.0 1.220 119.419 118.200 11 2 yes 7.924 100 100
1 68 PHE QB 5 yes 100.0 5.6 8.118 144.522 136.404 12 1 yes 6.149 200 200
1 70 SER QB 2 no 92.0 4.3 4.326 100.643 96.317 15 2 yes 6.567 135 180
1 72 GLU QB 8 yes 76.0 7.2 0.895 12.378 11.483 10 3 yes 2.761 31 47
1 73 GLU QB 19 no 100.0 0.5 0.134 27.961 27.827 4 0 yes 4.926 75 75
1 73 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 4 no 64.0 13.5 0.246 1.824 1.578 12 1 yes 2.003 18 32
stop_
save_
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