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 |
|
|
451036 |
2ro0   |
11032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ro0
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 0.011
_Stereo_assign_list.Total_e_high_states 117.117
_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 4 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PRO QB 54 no 100.0 100.0 1.611 1.611 0.000 5 1 no 0.004 0 0
1 12 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 9 no 100.0 100.0 3.187 3.187 0.000 17 3 no 0.015 0 0
1 14 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 16 LYS QB 16 no 100.0 100.0 1.512 1.512 0.000 15 2 no 0.013 0 0
1 16 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 LYS QG 27 no 100.0 100.0 1.991 1.991 0.000 13 0 no 0.000 0 0
1 17 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 19 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0
1 22 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 24 ILE QG 15 no 100.0 100.0 2.591 2.591 0.000 15 2 no 0.015 0 0
1 25 ILE QG 28 no 100.0 100.0 0.598 0.599 0.000 13 2 no 0.038 0 0
1 27 LYS QB 53 no 100.0 100.0 0.225 0.225 0.000 5 0 no 0.018 0 0
1 27 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 30 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 31 TRP QB 4 no 100.0 100.0 5.254 5.254 0.000 28 11 no 0.030 0 0
1 32 VAL QG 2 no 100.0 100.0 9.829 9.829 0.000 36 11 no 0.007 0 0
1 33 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 34 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 37 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 GLU QG 50 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.101 0 0
1 39 ARG QB 46 no 100.0 100.0 1.338 1.338 0.000 7 1 no 0.003 0 0
1 39 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 40 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 40 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0
1 42 GLU QB 37 no 100.0 100.0 4.031 4.031 0.000 10 3 no 0.010 0 0
1 42 GLU QG 42 no 100.0 100.0 2.076 2.076 0.000 9 2 no 0.019 0 0
1 43 ILE QG 21 no 100.0 100.0 2.882 2.882 0.000 14 0 no 0.003 0 0
1 44 LEU QB 8 no 100.0 100.0 3.507 3.507 0.000 19 5 no 0.001 0 0
1 44 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.012 0 0
1 45 SER QB 10 no 100.0 100.0 0.314 0.314 0.000 17 4 no 0.013 0 0
1 46 ILE QG 13 no 100.0 100.0 1.247 1.247 0.000 15 0 no 0.007 0 0
1 47 ASN QB 12 no 100.0 100.0 2.549 2.549 0.000 16 4 no 0.010 0 0
1 47 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 49 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 50 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QB 29 no 100.0 99.9 3.458 3.462 0.005 12 0 no 0.082 0 0
1 53 PRO QD 11 no 100.0 100.0 0.813 0.813 0.000 16 4 no 0.003 0 0
1 53 PRO QG 41 no 100.0 100.0 1.839 1.839 0.000 9 0 no 0.000 0 0
1 54 LYS QB 5 no 100.0 100.0 1.035 1.035 0.000 24 10 no 0.003 0 0
1 54 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QG 40 no 100.0 100.0 1.687 1.687 0.000 9 0 no 0.004 0 0
1 55 PHE QB 18 no 100.0 100.0 1.275 1.275 0.000 15 4 no 0.004 0 0
1 56 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 57 VAL QG 1 no 100.0 100.0 23.673 23.673 0.000 39 10 no 0.011 0 0
1 58 HIS QB 20 no 100.0 100.0 2.806 2.806 0.000 15 6 no 0.010 0 0
1 60 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.042 0 0
1 69 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 ILE QG 26 no 100.0 100.0 1.234 1.234 0.000 14 6 no 0.004 0 0
1 74 ARG QB 6 no 100.0 100.0 1.210 1.210 0.000 21 7 no 0.026 0 0
1 74 ARG QD 17 no 100.0 100.0 1.207 1.207 0.000 15 3 no 0.000 0 0
1 74 ARG QG 23 no 100.0 100.0 4.100 4.100 0.000 14 2 no 0.010 0 0
1 75 ILE QG 7 no 100.0 100.0 4.631 4.631 0.000 19 3 no 0.026 0 0
1 76 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 78 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 79 LYS QB 14 no 100.0 100.0 1.626 1.626 0.000 15 2 no 0.008 0 0
1 79 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 LYS QG 47 no 100.0 100.0 1.162 1.162 0.000 7 2 no 0.005 0 0
1 80 GLU QB 34 no 100.0 100.0 3.466 3.466 0.000 11 0 no 0.019 0 0
1 81 VAL QG 3 no 100.0 100.0 14.236 14.239 0.002 30 2 no 0.061 0 0
1 82 LEU QB 19 no 100.0 100.0 1.704 1.704 0.000 15 6 no 0.020 0 0
1 82 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.015 0 0
1 83 TYR QB 22 no 100.0 100.0 1.203 1.203 0.000 14 2 no 0.000 0 0
1 84 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 85 LYS QG 35 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.124 0 0
1 91 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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