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 |
|
|
595470 |
2n5x   |
25740 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.721
_Stereo_assign_list.Total_e_high_states 121.918
_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 8 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 9 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 10 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 1 no 100.0 100.0 15.360 15.362 0.002 36 6 no 0.073 0 0
1 14 TYR QB 7 no 100.0 100.0 1.082 1.082 0.000 18 6 no 0.000 0 0
1 14 TYR QD 15 no 100.0 100.0 26.625 26.629 0.004 11 4 no 0.082 0 0
1 14 TYR QE 29 no 100.0 100.0 8.940 8.943 0.003 7 5 no 0.065 0 0
1 15 GLU QG 11 no 100.0 100.0 1.585 1.585 0.000 13 2 no 0.021 0 0
1 16 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 5 no 100.0 100.0 2.835 2.836 0.000 21 10 no 0.035 0 0
1 17 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.004 0 0
1 18 PRO QD 32 no 100.0 100.0 0.250 0.250 0.000 6 1 no 0.000 0 0
1 18 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 22 GLN QE 8 no 100.0 100.0 2.623 2.623 0.000 16 7 no 0.003 0 0
1 22 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 23 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 24 CYS QB 4 no 100.0 99.1 1.601 1.616 0.015 21 10 no 0.150 0 0
1 25 PHE QB 21 no 100.0 98.4 1.444 1.467 0.023 10 4 no 0.065 0 0
1 25 PHE QD 34 yes 100.0 100.0 7.065 7.067 0.002 6 2 no 0.060 0 0
1 25 PHE QE 28 yes 100.0 100.0 11.545 11.550 0.005 7 3 no 0.096 0 0
1 26 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 18 no 100.0 100.0 1.652 1.652 0.000 10 0 no 0.000 0 0
1 28 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 10 no 100.0 100.0 5.458 5.458 0.000 13 2 no 0.000 0 0
1 31 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 MET QB 36 no 100.0 100.0 1.054 1.054 0.000 5 0 no 0.000 0 0
1 33 LEU QB 6 no 100.0 99.9 6.694 6.698 0.004 19 6 no 0.098 0 0
1 33 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.071 0 0
1 34 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.070 0 0
1 34 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 17 no 100.0 100.0 0.920 0.920 0.000 10 0 no 0.033 0 0
1 37 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 39 LYS QD 41 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.062 0 0
1 40 MET QB 12 no 100.0 98.4 1.120 1.138 0.018 12 0 no 0.162 0 0
1 40 MET QG 9 no 100.0 97.6 0.957 0.980 0.023 13 0 no 0.143 0 0
1 42 PRO QD 40 no 100.0 100.0 0.610 0.610 0.000 4 0 no 0.000 0 0
1 42 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QB 20 no 100.0 78.8 0.598 0.759 0.161 10 2 no 0.027 0 0
1 47 TYR QD 37 yes 100.0 99.9 1.323 1.324 0.001 5 1 no 0.040 0 0
1 47 TYR QE 38 yes 100.0 100.0 9.378 9.378 0.000 5 2 no 0.029 0 0
1 49 MET QB 39 no 100.0 100.0 1.657 1.657 0.000 4 0 no 0.000 0 0
1 50 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 31 no 100.0 83.1 1.210 1.455 0.245 6 1 no 0.000 0 0
1 52 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.059 0 0
1 54 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 55 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 57 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 LEU QD 3 no 100.0 71.7 5.544 7.735 2.191 23 9 no 0.083 0 0
1 58 TRP QB 13 no 60.0 80.9 0.070 0.087 0.017 12 1 no 0.195 0 0
1 59 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
1 78 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 84 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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