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 |
|
|
414503 |
2ctf   |
11140 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ctf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.005
_Stereo_assign_list.Total_e_high_states 168.569
_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 9 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 16 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 GLU QG 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 19 VAL QG 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 20 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 24 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 8 no 100.0 100.0 8.838 8.838 0.000 18 2 no 0.006 0 0
1 29 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 31 VAL QG 5 no 100.0 100.0 14.251 14.251 0.000 26 9 no 0.008 0 0
1 34 PRO QB 26 no 100.0 100.0 2.315 2.315 0.000 10 0 no 0.000 0 0
1 34 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.007 0 0
1 34 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 TRP QB 54 no 100.0 100.0 0.242 0.242 0.000 6 0 no 0.000 0 0
1 37 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 LEU QD 1 no 100.0 100.0 12.465 12.465 0.000 36 10 no 0.006 0 0
1 38 HIS QB 62 no 100.0 100.0 1.058 1.058 0.000 5 0 no 0.000 0 0
1 39 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 40 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 42 ILE QG 15 no 100.0 100.0 0.613 0.613 0.000 14 1 no 0.000 0 0
1 43 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 44 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 LEU QB 13 no 100.0 100.0 1.228 1.228 0.000 15 4 no 0.003 0 0
1 49 LEU QD 9 no 100.0 100.0 4.338 4.338 0.000 17 6 no 0.001 0 0
1 51 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ILE QG 36 no 45.0 100.0 0.007 0.007 0.000 8 0 no 0.000 0 0
1 54 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 56 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 30 no 100.0 100.0 0.693 0.693 0.000 9 2 no 0.001 0 0
1 58 LYS QB 18 no 100.0 100.0 0.369 0.369 0.000 14 7 no 0.005 0 0
1 58 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 59 VAL QG 4 no 100.0 100.0 22.026 22.026 0.000 29 8 no 0.004 0 0
1 60 HIS QB 27 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 61 ILE QG 46 no 100.0 100.0 0.408 0.408 0.000 7 1 no 0.001 0 0
1 62 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 63 PHE QB 38 no 100.0 100.0 1.313 1.313 0.000 8 1 no 0.001 0 0
1 66 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.030 0 0
1 67 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 LYS QB 21 no 100.0 100.0 1.270 1.270 0.000 12 2 no 0.001 0 0
1 70 ILE QG 32 no 100.0 100.0 0.127 0.127 0.000 8 0 no 0.000 0 0
1 72 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 LEU QD 2 no 100.0 100.0 12.698 12.698 0.000 33 10 no 0.001 0 0
1 73 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.042 0 0
1 74 GLY QA 17 no 100.0 100.0 0.933 0.933 0.000 14 5 no 0.002 0 0
1 75 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 75 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 75 PRO QG 40 no 100.0 100.0 1.703 1.703 0.000 8 4 no 0.000 0 0
1 78 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 VAL QG 3 no 100.0 100.0 28.135 28.135 0.000 31 8 no 0.000 0 0
1 81 VAL QG 7 no 100.0 100.0 22.872 22.872 0.000 19 2 no 0.000 0 0
1 83 GLN QB 19 no 100.0 100.0 0.990 0.990 0.000 13 7 no 0.007 0 0
1 83 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.003 0 0
1 83 GLN QG 10 no 100.0 100.0 4.677 4.677 0.000 16 6 no 0.004 0 0
1 84 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 85 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 85 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ILE QG 45 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.002 0 0
1 87 GLU QB 49 no 100.0 100.0 0.614 0.614 0.000 6 0 no 0.000 0 0
1 87 GLU QG 11 no 100.0 100.0 4.239 4.239 0.000 16 7 no 0.003 0 0
1 89 MET QB 37 no 100.0 100.0 0.494 0.494 0.000 8 1 no 0.011 0 0
1 89 MET QG 20 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.060 0 0
1 90 VAL QG 12 no 100.0 100.0 6.852 6.852 0.000 15 2 no 0.003 0 0
1 91 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 93 LEU QD 6 no 100.0 100.0 12.797 12.797 0.000 23 13 no 0.001 0 0
1 94 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 ARG QG 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.147 0 0
1 99 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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