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 |
|
|
419925 |
2ee1   |
10269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ee1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.031
_Stereo_assign_list.Total_e_high_states 215.301
_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 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 8 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 9 PRO QB 40 no 100.0 100.0 0.614 0.614 0.000 13 1 no 0.017 0 0
1 9 PRO QD 32 no 100.0 100.0 1.271 1.271 0.000 18 9 no 0.031 0 0
1 9 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 10 GLU QB 68 no 100.0 100.0 0.758 0.758 0.000 5 0 no 0.000 0 0
1 10 GLU QG 46 no 100.0 99.8 0.598 0.599 0.001 11 0 no 0.088 0 0
1 11 TRP QB 55 no 100.0 100.0 2.463 2.463 0.000 8 0 no 0.000 0 0
1 12 MET QB 37 no 100.0 100.0 8.993 8.994 0.002 15 2 no 0.116 0 0
1 12 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 13 MET QB 36 no 100.0 100.0 2.303 2.303 0.000 16 8 no 0.053 0 0
1 13 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.014 0 0
1 14 ILE QG 33 no 100.0 100.0 0.400 0.400 0.000 17 0 no 0.006 0 0
1 15 HIS QB 7 no 100.0 100.0 6.463 6.464 0.001 26 11 no 0.151 0 0
1 16 ARG QB 41 no 100.0 100.0 0.360 0.360 0.000 13 5 no 0.011 0 0
1 16 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 16 ARG QG 44 no 100.0 99.8 1.054 1.057 0.003 12 4 no 0.155 0 0
1 17 ILE QG 5 no 100.0 100.0 4.830 4.830 0.000 32 7 no 0.004 0 0
1 18 LEU QB 8 no 100.0 100.0 2.024 2.024 0.000 26 13 no 0.006 0 0
1 18 LEU QD 1 no 100.0 100.0 26.878 26.878 0.000 42 15 no 0.017 0 0
1 19 ASN QB 14 no 100.0 100.0 0.739 0.739 0.000 24 9 no 0.017 0 0
1 20 HIS QB 29 no 100.0 100.0 3.912 3.912 0.000 18 3 no 0.009 0 0
1 21 SER QB 28 no 100.0 100.0 4.303 4.303 0.000 18 3 no 0.008 0 0
1 22 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 23 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 25 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLY QA 72 no 100.0 100.0 1.934 1.934 0.000 4 0 no 0.007 0 0
1 28 VAL QG 2 no 100.0 100.0 39.899 39.900 0.001 40 10 no 0.035 0 0
1 29 HIS QB 38 no 100.0 100.0 1.367 1.367 0.000 15 4 no 0.002 0 0
1 30 TYR QB 35 no 100.0 100.0 1.292 1.292 0.000 17 8 no 0.011 0 0
1 31 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.008 0 0
1 31 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.011 0 0
1 32 ILE QG 10 no 100.0 100.0 3.152 3.152 0.000 25 11 no 0.028 0 0
1 33 LYS QB 9 no 100.0 100.0 4.880 4.880 0.000 25 9 no 0.023 0 0
1 33 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.065 0 0
1 33 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 TRP QB 22 no 100.0 100.0 3.888 3.888 0.000 22 7 no 0.002 0 0
1 35 ARG QB 34 no 100.0 100.0 1.944 1.944 0.000 17 6 no 0.003 0 0
1 35 ARG QG 25 no 100.0 100.0 4.856 4.856 0.000 21 10 no 0.002 0 0
1 37 LEU QB 27 no 100.0 100.0 4.824 4.824 0.000 20 13 no 0.000 0 0
1 37 LEU QD 3 no 100.0 100.0 17.053 17.053 0.000 38 20 no 0.002 0 0
1 38 PRO QB 69 no 100.0 100.0 0.749 0.749 0.000 5 1 no 0.000 0 0
1 38 PRO QD 15 no 100.0 100.0 1.698 1.698 0.000 24 12 no 0.002 0 0
1 38 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.022 0 0
1 40 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QB 16 no 100.0 100.0 2.880 2.880 0.000 24 15 no 0.008 0 0
1 41 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.022 0 0
1 43 SER QB 50 no 100.0 100.0 0.580 0.580 0.000 9 0 no 0.004 0 0
1 44 TRP QB 53 no 100.0 100.0 0.643 0.643 0.000 8 0 no 0.005 0 0
1 45 GLU QB 19 no 100.0 100.0 1.726 1.726 0.000 23 6 no 0.023 0 0
1 45 GLU QG 21 no 100.0 100.0 1.056 1.056 0.000 22 5 no 0.004 0 0
1 46 SER QB 56 no 100.0 0.0 0.000 0.018 0.018 8 2 no 0.264 0 0
1 47 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 GLU QG 13 no 100.0 100.0 2.621 2.621 0.000 24 6 no 0.013 0 0
1 48 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 49 VAL QG 4 no 100.0 100.0 10.976 10.976 0.000 35 7 no 0.027 0 0
1 50 GLU QB 65 no 100.0 100.0 1.360 1.360 0.000 6 1 no 0.013 0 0
1 50 GLU QG 51 no 100.0 100.0 1.858 1.858 0.000 9 1 no 0.010 0 0
1 51 ILE QG 11 no 100.0 100.0 2.417 2.417 0.000 24 3 no 0.014 0 0
1 52 GLN QB 39 no 100.0 100.0 2.071 2.071 0.000 14 2 no 0.038 0 0
1 52 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 54 TYR QB 17 no 100.0 100.0 7.859 7.859 0.000 23 4 no 0.017 0 0
1 56 LEU QB 12 no 100.0 100.0 1.101 1.101 0.000 24 4 no 0.039 0 0
1 56 LEU QD 30 no 0.0 0.0 0.000 0.000 0.000 18 4 no 0.044 0 0
1 57 PHE QB 26 no 100.0 100.0 3.522 3.522 0.000 20 4 no 0.010 0 0
1 58 LYS QB 31 no 100.0 100.0 5.604 5.605 0.001 18 6 no 0.071 0 0
1 58 LYS QD 20 no 100.0 100.0 1.321 1.321 0.000 22 5 no 0.044 0 0
1 58 LYS QE 24 no 100.0 99.9 2.117 2.119 0.002 21 7 no 0.078 0 0
1 58 LYS QG 18 no 100.0 100.0 6.067 6.067 0.000 23 5 no 0.014 0 0
1 59 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 60 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 61 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 TRP QB 42 no 100.0 100.0 3.318 3.318 0.000 12 0 no 0.002 0 0
1 63 ASN QB 49 no 100.0 100.0 0.674 0.674 0.000 9 0 no 0.000 0 0
1 63 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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