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 |
|
|
416908 |
2dlg   |
10324 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dlg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_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 0.003
_Stereo_assign_list.Total_e_high_states 255.392
_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 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 41 no 100.0 100.0 1.909 1.909 0.000 9 0 no 0.000 0 0
1 15 VAL QG 5 no 100.0 100.0 19.909 19.909 0.000 26 6 no 0.009 0 0
1 16 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 45 no 100.0 100.0 0.935 0.935 0.000 8 0 no 0.000 0 0
1 19 CYS QB 9 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.002 0 0
1 20 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 21 LEU QD 4 no 100.0 100.0 1.105 1.105 0.000 28 11 no 0.002 0 0
1 22 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 LEU QD 17 no 100.0 100.0 4.942 4.942 0.000 17 5 no 0.000 0 0
1 24 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 25 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 31 no 100.0 100.0 0.976 0.977 0.000 12 0 no 0.033 0 0
1 26 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 28 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 MET QB 28 no 100.0 100.0 2.681 2.681 0.000 13 1 no 0.003 0 0
1 33 MET QG 12 no 100.0 100.0 1.141 1.141 0.000 18 0 no 0.001 0 0
1 34 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 36 HIS QB 25 no 100.0 100.0 2.526 2.526 0.000 14 4 no 0.000 0 0
1 37 VAL QG 2 no 100.0 100.0 23.860 23.860 0.000 33 4 no 0.000 0 0
1 39 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 40 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 16 no 100.0 100.0 1.507 1.507 0.000 17 4 no 0.006 0 0
1 40 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 GLY QA 69 no 100.0 100.0 1.954 1.954 0.000 5 0 no 0.000 0 0
1 43 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.003 0 0
1 43 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 44 VAL QG 15 no 100.0 100.0 16.610 16.610 0.000 17 2 no 0.001 0 0
1 46 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 48 GLU QB 68 no 100.0 100.0 1.394 1.394 0.000 5 0 no 0.002 0 0
1 48 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 49 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 20 no 100.0 100.0 16.485 16.485 0.000 16 4 no 0.003 0 0
1 51 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QB 30 no 100.0 100.0 1.036 1.036 0.000 13 4 no 0.008 0 0
1 52 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 54 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 55 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 56 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 57 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.001 0 0
1 59 VAL QG 6 no 100.0 100.0 8.402 8.402 0.000 26 7 no 0.000 0 0
1 60 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 60 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 VAL QG 14 no 100.0 100.0 17.095 17.095 0.000 18 8 no 0.005 0 0
1 63 PRO QB 29 no 100.0 100.0 1.597 1.597 0.000 13 3 no 0.001 0 0
1 63 PRO QD 13 no 100.0 100.0 2.171 2.171 0.000 18 6 no 0.034 0 0
1 63 PRO QG 10 no 100.0 100.0 3.974 3.974 0.000 21 7 no 0.005 0 0
1 64 GLN QB 35 no 100.0 100.0 1.462 1.462 0.000 11 4 no 0.002 0 0
1 64 GLN QE 53 no 100.0 100.0 0.608 0.608 0.000 7 5 no 0.000 0 0
1 65 GLU QB 65 no 100.0 100.0 0.414 0.414 0.000 6 2 no 0.008 0 0
1 65 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 43 no 100.0 100.0 0.331 0.331 0.000 9 3 no 0.000 0 0
1 68 VAL QG 19 no 100.0 100.0 18.144 18.144 0.000 16 4 no 0.000 0 0
1 69 HIS QB 42 no 100.0 100.0 1.156 1.156 0.000 9 3 no 0.001 0 0
1 71 VAL QG 3 no 100.0 100.0 25.631 25.631 0.000 30 10 no 0.000 0 0
1 72 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 73 VAL QG 7 no 100.0 100.0 15.239 15.239 0.000 24 6 no 0.000 0 0
1 74 LYS QB 11 no 100.0 100.0 3.854 3.854 0.000 19 9 no 0.000 0 0
1 74 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 74 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.060 0 0
1 74 LYS QG 18 no 100.0 100.0 1.378 1.378 0.000 16 2 no 0.060 0 0
1 75 TYR QB 33 no 100.0 100.0 0.557 0.557 0.000 12 2 no 0.000 0 0
1 76 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 76 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 76 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 GLY QA 52 no 100.0 100.0 3.078 3.078 0.000 7 5 no 0.000 0 0
1 79 HIS QB 36 no 100.0 100.0 3.919 3.919 0.000 10 0 no 0.000 0 0
1 80 VAL QG 8 no 100.0 100.0 21.397 21.397 0.000 23 5 no 0.005 0 0
1 82 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 84 PRO QB 21 no 100.0 100.0 4.061 4.061 0.000 15 0 no 0.000 0 0
1 84 PRO QD 104 no 100.0 100.0 1.118 1.118 0.000 1 0 no 0.000 0 0
1 85 PHE QB 22 no 100.0 100.0 1.106 1.106 0.000 15 7 no 0.000 0 0
1 86 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 86 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 87 PHE QB 64 no 100.0 100.0 0.997 0.997 0.000 6 2 no 0.000 0 0
1 89 VAL QG 1 no 100.0 100.0 17.447 17.447 0.000 37 9 no 0.001 0 0
1 90 GLY QA 50 no 100.0 99.9 0.488 0.488 0.001 8 5 no 0.030 0 0
1 91 PRO QB 70 no 100.0 99.9 0.797 0.797 0.001 5 1 no 0.030 0 0
1 91 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
stop_
save_
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