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 |
|
|
572245 |
2miq   |
19682 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2miq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_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 20
_Stereo_assign_list.Total_e_low_states 0.237
_Stereo_assign_list.Total_e_high_states 73.868
_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 28 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 34 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 36 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QD 43 no 25.0 71.9 0.014 0.019 0.005 4 0 no 0.191 0 0
1 40 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 CYS QB 21 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.106 0 0
1 42 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 ILE QG 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.124 0 0
1 46 ARG QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 47 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 VAL QG 5 no 100.0 100.0 17.242 17.243 0.001 28 4 no 0.085 0 0
1 50 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QD 3 no 100.0 99.9 3.326 3.330 0.005 34 14 no 0.133 0 0
1 55 LEU QD 8 no 100.0 99.1 2.815 2.840 0.025 18 0 no 0.257 0 0
1 56 CYS QB 39 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.398 0 0
1 57 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 59 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASP QB 13 no 65.0 49.2 0.041 0.083 0.042 10 0 no 0.283 0 0
1 63 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 64 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 68 LEU QD 1 no 100.0 100.0 13.093 13.097 0.003 44 10 no 0.115 0 0
1 69 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 LEU QD 15 no 40.0 76.3 0.088 0.116 0.027 8 0 no 0.213 0 0
1 70 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 LEU QB 11 no 70.0 99.7 0.723 0.726 0.002 14 4 no 0.123 0 0
1 72 LEU QD 4 no 100.0 100.0 7.274 7.275 0.001 32 12 no 0.067 0 0
1 74 SER QB 35 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.267 0 0
1 75 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 PRO QD 7 no 100.0 0.0 0.000 0.004 0.004 20 12 no 0.133 0 0
1 79 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QD 2 no 100.0 100.0 20.242 20.243 0.001 36 12 no 0.090 0 0
1 82 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.051 0 0
1 84 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 VAL QG 6 no 100.0 100.0 7.583 7.583 0.000 26 0 no 0.030 0 0
1 87 VAL QG 9 no 95.0 99.5 1.161 1.167 0.006 16 0 no 0.150 0 0
1 88 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 88 GLU QG 28 no 100.0 0.0 0.000 0.056 0.056 4 0 no 0.399 0 0
1 90 VAL QG 10 no 15.0 100.0 0.030 0.030 0.000 14 0 no 0.000 0 0
1 94 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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