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 |
|
|
602919 |
5jtk   |
30079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jtk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 10
_Stereo_assign_list.Total_e_low_states 0.007
_Stereo_assign_list.Total_e_high_states 120.106
_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 1 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QB 15 no 100.0 100.0 0.855 0.855 0.000 11 2 no 0.000 0 0
1 3 PRO QG 68 no 100.0 100.0 3.838 3.838 0.000 3 0 no 0.000 0 0
1 4 ILE QG 39 no 100.0 100.0 1.061 1.061 0.000 7 0 no 0.001 0 0
1 5 GLU QB 16 no 100.0 100.0 1.352 1.352 0.000 10 0 no 0.005 0 0
1 6 TYR QB 25 no 100.0 100.0 1.208 1.208 0.000 9 0 no 0.000 0 0
1 7 ILE QG 10 no 100.0 100.0 1.157 1.157 0.000 12 0 no 0.006 0 0
1 9 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QD 21 no 100.0 100.0 5.057 5.057 0.000 10 2 no 0.000 0 0
1 14 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 16 ASP QB 31 no 100.0 100.0 1.688 1.688 0.000 8 0 no 0.025 0 0
1 17 ARG QB 6 no 100.0 100.0 0.739 0.740 0.000 14 2 no 0.019 0 0
1 18 LEU QB 12 no 100.0 100.0 2.018 2.019 0.000 12 4 no 0.020 0 0
1 18 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.005 0 0
1 20 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TYR QB 49 no 100.0 100.0 0.898 0.898 0.000 5 0 no 0.005 0 0
1 23 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 26 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.005 0 0
1 27 LEU QD 5 no 100.0 100.0 0.336 0.336 0.000 16 6 no 0.000 0 0
1 28 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 28 LEU QD 2 no 100.0 100.0 27.171 27.171 0.000 23 8 no 0.028 0 0
1 29 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 48 no 100.0 100.0 1.162 1.162 0.000 6 3 no 0.021 0 0
1 34 LEU QD 3 no 100.0 100.0 7.269 7.269 0.000 20 4 no 0.013 0 0
1 35 GLN QB 35 no 100.0 100.0 0.832 0.832 0.000 8 2 no 0.003 0 0
1 35 GLN QE 28 no 100.0 100.0 0.847 0.847 0.000 9 3 no 0.007 0 0
1 35 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 TYR QB 44 no 100.0 100.0 0.590 0.590 0.000 6 0 no 0.000 0 0
1 37 ILE QG 33 no 100.0 100.0 1.201 1.201 0.000 8 1 no 0.011 0 0
1 38 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 1 no 100.0 100.0 33.455 33.455 0.000 30 7 no 0.018 0 0
1 41 LEU QB 4 no 100.0 100.0 0.242 0.242 0.000 18 6 no 0.014 0 0
1 41 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 LEU QB 46 no 100.0 100.0 0.338 0.338 0.000 6 2 no 0.000 0 0
1 42 LEU QD 22 no 100.0 100.0 3.173 3.173 0.000 10 4 no 0.014 0 0
1 43 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 44 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 46 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 51 LEU QB 9 no 100.0 100.0 2.243 2.243 0.000 13 2 no 0.023 0 0
1 51 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 52 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 43 no 100.0 100.0 1.959 1.959 0.000 6 0 no 0.004 0 0
1 57 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ILE QG 29 no 100.0 100.0 1.040 1.040 0.000 8 0 no 0.000 0 0
1 61 VAL QG 8 no 100.0 100.0 1.222 1.222 0.000 13 0 no 0.010 0 0
1 62 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 26 no 100.0 100.0 1.011 1.011 0.000 9 1 no 0.015 0 0
1 63 GLU QG 20 no 100.0 100.0 0.370 0.370 0.000 10 2 no 0.008 0 0
1 64 PHE QB 11 no 100.0 100.0 0.853 0.853 0.000 12 3 no 0.000 0 0
1 65 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 38 no 100.0 100.0 1.018 1.018 0.000 7 0 no 0.000 0 0
1 66 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QG 72 no 100.0 100.0 0.523 0.523 0.000 2 0 no 0.000 0 0
1 70 GLU QB 19 no 100.0 100.0 3.811 3.811 0.000 10 2 no 0.029 0 0
1 70 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 27 no 100.0 100.0 0.693 0.693 0.000 9 2 no 0.002 0 0
1 71 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.048 0 0
1 72 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 75 LEU QB 14 no 100.0 100.0 2.103 2.104 0.000 11 0 no 0.021 0 0
1 77 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TYR QB 42 no 100.0 100.0 2.218 2.218 0.001 6 0 no 0.050 0 0
1 81 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 82 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ILE QG 24 no 100.0 100.0 3.776 3.776 0.000 9 0 no 0.000 0 0
1 87 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 89 LEU QB 37 no 100.0 100.0 0.773 0.773 0.000 7 0 no 0.031 0 0
1 90 LYS QB 50 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.160 0 0
1 91 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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