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 |
|
|
533080 |
2khu   |
16882 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 0.050
_Stereo_assign_list.Total_e_high_states 102.261
_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 61 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 19 no 100.0 99.9 0.802 0.802 0.001 9 0 no 0.070 0 0
1 64 PHE QB 21 no 100.0 100.0 1.398 1.398 0.000 9 1 no 0.000 0 0
1 65 PRO QB 20 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.032 0 0
1 65 PRO QD 13 no 100.0 100.0 0.931 0.931 0.000 14 2 no 0.000 0 0
1 66 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ILE QG 9 no 100.0 100.0 1.652 1.652 0.000 16 3 no 0.000 0 0
1 69 ASP QB 4 no 100.0 99.8 1.128 1.130 0.002 18 6 no 0.101 0 0
1 70 PRO QB 23 no 100.0 100.0 1.542 1.542 0.000 8 0 no 0.045 0 0
1 70 PRO QD 16 no 100.0 100.0 2.535 2.535 0.000 12 5 no 0.046 0 0
1 70 PRO QG 18 no 100.0 100.0 1.778 1.778 0.000 9 0 no 0.058 0 0
1 71 GLN QG 30 no 36.0 82.0 0.009 0.011 0.002 6 0 no 0.177 0 0
1 72 VAL QG 15 no 100.0 100.0 8.868 8.868 0.000 13 2 no 0.055 0 0
1 73 PHE QB 14 no 100.0 100.0 1.117 1.117 0.000 13 1 no 0.000 0 0
1 74 TYR QB 26 no 100.0 100.0 1.764 1.764 0.000 7 0 no 0.000 0 0
1 75 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 3 no 100.0 100.0 7.500 7.501 0.001 19 9 no 0.089 0 0
1 76 LEU QD 7 no 100.0 100.0 16.404 16.404 0.000 18 9 no 0.027 0 0
1 77 PRO QB 17 no 100.0 100.0 0.669 0.669 0.000 9 0 no 0.000 0 0
1 77 PRO QD 6 no 100.0 100.0 4.108 4.108 0.000 18 9 no 0.033 0 0
1 78 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 81 GLN QB 11 no 100.0 99.7 1.441 1.445 0.004 16 7 no 0.174 0 0
1 81 GLN QE 5 no 36.0 62.9 0.017 0.027 0.010 18 8 no 0.174 0 0
1 81 GLN QG 12 no 100.0 100.0 2.850 2.850 0.000 15 5 no 0.017 0 0
1 82 LYS QG 25 no 100.0 100.0 0.772 0.772 0.000 7 0 no 0.004 0 0
1 83 GLU QB 22 no 100.0 100.0 1.605 1.605 0.000 9 2 no 0.030 0 0
1 83 GLU QG 29 no 100.0 99.9 0.496 0.497 0.001 6 0 no 0.081 0 0
1 84 LEU QB 2 no 100.0 100.0 2.255 2.255 0.000 26 5 no 0.043 0 0
1 84 LEU QD 8 no 100.0 100.0 10.796 10.796 0.000 17 6 no 0.030 0 0
1 85 LEU QB 10 no 100.0 100.0 1.814 1.814 0.000 16 4 no 0.000 0 0
1 85 LEU QD 1 no 100.0 100.0 27.964 27.969 0.005 30 7 no 0.123 0 0
1 89 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ARG QD 32 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 90 ARG QG 27 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.355 0 0
stop_
save_
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