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 |
|
|
414535 |
2ctk   |
11136 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ctk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.001
_Stereo_assign_list.Total_e_high_states 338.567
_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 11 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 12 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 PRO QB 26 no 100.0 100.0 2.125 2.125 0.000 19 7 no 0.000 0 0
1 16 PRO QD 31 no 100.0 100.0 2.079 2.079 0.000 17 6 no 0.009 0 0
1 16 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 33 no 100.0 100.0 10.520 10.520 0.000 16 2 no 0.000 0 0
1 19 ILE QG 18 no 100.0 100.0 1.179 1.179 0.000 22 6 no 0.001 0 0
1 20 GLU QB 66 no 100.0 100.0 0.532 0.532 0.000 8 0 no 0.000 0 0
1 20 GLU QG 35 no 100.0 100.0 2.049 2.049 0.000 15 0 no 0.000 0 0
1 21 VAL QG 4 no 100.0 100.0 19.981 19.981 0.000 33 10 no 0.001 0 0
1 22 GLU QG 58 no 100.0 100.0 0.827 0.827 0.000 9 1 no 0.004 0 0
1 23 VAL QG 5 no 100.0 100.0 39.479 39.479 0.000 32 9 no 0.005 0 0
1 24 PRO QB 59 no 100.0 100.0 0.413 0.413 0.000 9 2 no 0.000 0 0
1 24 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 25 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LEU QB 20 no 100.0 100.0 0.784 0.784 0.000 21 10 no 0.000 0 0
1 27 LEU QD 2 no 100.0 100.0 15.765 15.765 0.000 38 16 no 0.000 0 0
1 28 HIS QB 41 no 100.0 100.0 1.220 1.220 0.000 13 5 no 0.000 0 0
1 29 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
1 31 VAL QG 21 no 100.0 100.0 21.361 21.361 0.000 20 6 no 0.000 0 0
1 32 ILE QG 30 no 100.0 100.0 1.880 1.880 0.000 17 4 no 0.001 0 0
1 34 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 36 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 39 ILE QG 39 no 100.0 100.0 1.201 1.201 0.000 14 2 no 0.000 0 0
1 40 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 41 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 42 MET QB 25 no 100.0 100.0 1.583 1.583 0.000 19 3 no 0.014 0 0
1 42 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 44 ASP QB 50 no 100.0 100.0 1.863 1.863 0.000 11 0 no 0.013 0 0
1 45 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.051 0 0
1 45 GLU QG 49 no 100.0 100.0 0.380 0.380 0.000 11 0 no 0.000 0 0
1 46 PHE QB 34 no 100.0 100.0 1.418 1.418 0.000 16 5 no 0.015 0 0
1 47 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 48 VAL QG 3 no 100.0 100.0 27.943 27.943 0.000 36 14 no 0.007 0 0
1 49 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ILE QG 15 no 100.0 100.0 0.905 0.905 0.000 23 2 no 0.001 0 0
1 51 HIS QB 45 no 100.0 100.0 0.355 0.355 0.000 12 2 no 0.019 0 0
1 52 VAL QG 7 no 100.0 100.0 9.682 9.682 0.000 31 16 no 0.000 0 0
1 53 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.001 0 0
1 53 PRO QD 11 no 100.0 100.0 0.375 0.375 0.000 24 7 no 0.022 0 0
1 53 PRO QG 27 no 100.0 100.0 0.157 0.157 0.000 19 9 no 0.000 0 0
1 55 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 57 LEU QB 22 no 100.0 100.0 0.527 0.527 0.000 20 10 no 0.001 0 0
1 57 LEU QD 14 no 100.0 100.0 15.866 15.866 0.000 24 10 no 0.001 0 0
1 58 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 59 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.012 0 0
1 60 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 61 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ILE QG 13 no 100.0 100.0 2.136 2.136 0.000 24 9 no 0.005 0 0
1 64 ILE QG 51 no 100.0 100.0 0.755 0.755 0.000 11 1 no 0.000 0 0
1 66 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.002 0 0
1 67 LEU QB 19 no 100.0 100.0 2.134 2.134 0.000 21 9 no 0.000 0 0
1 67 LEU QD 9 no 100.0 100.0 24.682 24.682 0.000 25 10 no 0.003 0 0
1 70 ASN QB 17 no 100.0 100.0 1.445 1.445 0.000 23 13 no 0.001 0 0
1 70 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 71 LEU QB 37 no 100.0 100.0 2.938 2.938 0.000 15 6 no 0.001 0 0
1 71 LEU QD 1 no 100.0 100.0 23.590 23.590 0.000 44 12 no 0.001 0 0
1 72 ASP QB 43 no 100.0 100.0 0.326 0.326 0.000 12 0 no 0.001 0 0
1 73 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.034 0 0
1 75 LYS QB 16 no 100.0 100.0 4.656 4.656 0.000 23 6 no 0.000 0 0
1 75 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 77 GLY QA 46 no 100.0 100.0 2.845 2.845 0.000 12 3 no 0.003 0 0
1 78 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.001 0 0
1 78 LEU QD 8 no 100.0 100.0 16.451 16.451 0.000 26 8 no 0.001 0 0
1 79 LEU QB 52 no 100.0 100.0 0.889 0.889 0.000 11 3 no 0.000 0 0
1 79 LEU QD 12 no 100.0 100.0 15.756 15.756 0.000 24 8 no 0.004 0 0
1 80 GLU QB 77 no 100.0 100.0 2.655 2.655 0.000 6 2 no 0.001 0 0
1 80 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 81 ARG QB 23 no 100.0 100.0 2.041 2.041 0.000 20 11 no 0.000 0 0
1 81 ARG QD 38 no 100.0 100.0 2.345 2.345 0.000 15 7 no 0.000 0 0
1 81 ARG QG 44 no 100.0 100.0 2.393 2.393 0.000 12 2 no 0.000 0 0
1 82 VAL QG 6 no 100.0 100.0 26.692 26.692 0.000 31 11 no 0.000 0 0
1 83 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 85 LEU QB 32 no 100.0 100.0 1.829 1.829 0.000 17 7 no 0.001 0 0
1 85 LEU QD 10 no 100.0 100.0 17.539 17.539 0.000 25 15 no 0.002 0 0
1 86 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 86 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 86 GLN QG 36 no 100.0 100.0 2.021 2.021 0.000 15 1 no 0.000 0 0
1 88 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 89 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 94 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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