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 |
|
|
454258 |
2yun   |
11156 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yun
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.008
_Stereo_assign_list.Total_e_high_states 231.598
_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 7 GLY QA 42 no 100.0 100.0 0.803 0.803 0.000 9 3 no 0.003 0 0
1 8 ARG QB 48 no 100.0 100.0 0.423 0.423 0.000 8 0 no 0.000 0 0
1 8 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 8 ARG QG 40 no 100.0 100.0 1.372 1.372 0.000 10 2 no 0.000 0 0
1 9 LEU QB 36 no 100.0 100.0 4.134 4.134 0.000 11 3 no 0.001 0 0
1 9 LEU QD 29 no 100.0 100.0 5.146 5.146 0.000 14 4 no 0.001 0 0
1 10 CYS QB 8 no 100.0 100.0 7.665 7.665 0.000 29 10 no 0.005 0 0
1 11 LYS QB 31 no 100.0 100.0 1.343 1.343 0.000 13 6 no 0.000 0 0
1 11 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 13 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 13 LEU QD 9 no 100.0 100.0 18.766 18.766 0.000 28 3 no 0.018 0 0
1 14 TYR QB 45 no 100.0 100.0 0.531 0.531 0.000 8 0 no 0.000 0 0
1 15 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 PHE QB 16 no 100.0 100.0 1.303 1.303 0.000 20 7 no 0.003 0 0
1 17 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 20 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 14 no 100.0 100.0 2.161 2.161 0.000 22 13 no 0.005 0 0
1 24 LEU QD 1 no 100.0 100.0 12.977 12.977 0.000 45 19 no 0.006 0 0
1 25 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 ASN QD 63 no 100.0 100.0 1.749 1.749 0.000 4 0 no 0.000 0 0
1 26 LEU QB 18 no 100.0 100.0 2.978 2.978 0.000 20 9 no 0.002 0 0
1 26 LEU QD 6 no 100.0 100.0 20.785 20.785 0.000 33 19 no 0.000 0 0
1 27 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 28 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 29 GLY QA 30 no 100.0 100.0 4.753 4.753 0.000 13 4 no 0.006 0 0
1 30 ASP QB 15 no 100.0 100.0 1.937 1.937 0.000 21 10 no 0.003 0 0
1 31 ILE QG 39 no 100.0 100.0 1.649 1.649 0.000 10 0 no 0.000 0 0
1 32 VAL QG 4 no 100.0 100.0 52.143 52.143 0.000 40 14 no 0.001 0 0
1 33 ILE QG 34 no 100.0 100.0 1.127 1.127 0.000 11 1 no 0.000 0 0
1 34 ILE QG 19 no 100.0 100.0 0.473 0.473 0.000 19 3 no 0.003 0 0
1 35 HIS QB 21 no 100.0 100.0 2.001 2.001 0.000 19 5 no 0.005 0 0
1 36 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 LYS QB 27 no 100.0 100.0 2.191 2.191 0.000 15 3 no 0.003 0 0
1 37 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 37 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 38 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 39 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 TRP QB 28 no 100.0 100.0 1.411 1.411 0.000 14 0 no 0.005 0 0
1 43 TRP QB 12 no 100.0 100.0 0.927 0.927 0.000 23 5 no 0.001 0 0
1 44 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 45 GLY QA 11 no 100.0 100.0 0.763 0.763 0.000 25 9 no 0.001 0 0
1 46 SER QB 5 no 100.0 100.0 3.241 3.241 0.000 33 9 no 0.020 0 0
1 47 LEU QB 23 no 100.0 100.0 2.643 2.643 0.000 18 12 no 0.015 0 0
1 47 LEU QD 3 no 100.0 100.0 8.124 8.124 0.000 43 23 no 0.026 0 0
1 48 ASN QB 25 no 100.0 100.0 0.854 0.854 0.000 17 10 no 0.015 0 0
1 48 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 50 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QB 24 no 100.0 99.3 1.133 1.141 0.008 17 4 no 0.093 0 0
1 51 LYS QG 22 no 100.0 100.0 0.590 0.590 0.000 18 5 no 0.002 0 0
1 52 GLY QA 17 no 100.0 100.0 2.875 2.875 0.000 20 8 no 0.000 0 0
1 53 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PHE QB 10 no 100.0 100.0 5.138 5.138 0.000 26 12 no 0.002 0 0
1 55 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 58 TYR QB 13 no 100.0 100.0 0.964 0.964 0.000 22 6 no 0.000 0 0
1 59 VAL QG 2 no 100.0 100.0 35.085 35.085 0.000 43 11 no 0.012 0 0
1 60 GLU QB 37 no 100.0 100.0 2.183 2.183 0.000 11 5 no 0.002 0 0
1 60 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QB 26 no 100.0 100.0 0.864 0.864 0.000 15 3 no 0.001 0 0
1 61 GLU QG 20 no 100.0 100.0 3.994 3.994 0.000 19 4 no 0.000 0 0
1 62 LEU QD 7 no 100.0 100.0 9.684 9.684 0.000 30 11 no 0.003 0 0
1 63 PRO QD 35 no 100.0 100.0 1.402 1.402 0.000 11 3 no 0.001 0 0
1 65 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QB 66 no 100.0 100.0 1.304 1.304 0.000 2 0 no 0.000 0 0
stop_
save_
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