NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376963 |
1fyc   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fyc
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 1
_Stereo_assign_list.Total_e_low_states 0.139
_Stereo_assign_list.Total_e_high_states 18.074
_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 2 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 MET QB 23 no 100.0 0.0 0.000 0.044 0.044 10 0 no 0.197 0 0
1 11 GLN QB 38 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.131 0 0
1 12 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 13 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 14 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 MET QB 48 no 100.0 100.0 1.013 1.013 0.000 6 0 no 0.007 0 0
1 21 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 27 GLN QB 10 no 100.0 100.0 0.410 0.410 0.000 12 2 no 0.000 0 0
1 27 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ARG QB 11 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 28 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 TRP QB 1 no 100.0 96.0 1.288 1.341 0.054 21 0 no 0.201 0 0
1 31 LYS QG 60 no 100.0 100.0 1.005 1.006 0.000 4 0 no 0.008 0 0
1 32 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 32 LYS QD 17 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 32 LYS QE 8 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 32 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 35 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 35 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 37 LEU QB 5 no 100.0 98.7 0.012 0.012 0.000 14 1 no 0.013 0 0
1 38 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 41 ASP QB 4 no 100.0 100.0 0.823 0.823 0.000 15 1 no 0.000 0 0
1 43 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 45 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.013 0 0
1 47 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 54 GLY QA 28 no 100.0 100.0 0.386 0.386 0.000 9 0 no 0.000 0 0
1 55 PHE QB 3 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 55 PHE QE 50 no 100.0 100.0 11.694 11.694 0.000 5 3 no 0.003 0 0
1 56 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 60 GLU QB 45 no 100.0 99.4 0.113 0.114 0.001 6 0 no 0.027 0 0
1 61 GLY QA 21 no 100.0 99.3 1.166 1.174 0.008 10 0 no 0.091 0 0
1 62 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 65 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 66 ILE QG 2 no 100.0 96.6 0.025 0.026 0.001 20 0 no 0.151 0 0
1 69 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 26 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.056 0 0
1 70 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 71 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 75 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 83 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 84 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 85 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 106 LYS QD 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 106 LYS QE 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 106 LYS QG 6 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
stop_
save_
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