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 |
|
|
407852 |
1yju   |
6481 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yju
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 30
_Stereo_assign_list.Total_e_low_states 0.082
_Stereo_assign_list.Total_e_high_states 9.615
_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 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 6 LEU QB 36 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 6 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 7 GLU QG 17 no 96.7 94.2 0.572 0.607 0.035 17 0 no 0.215 0 0
1 8 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 9 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 10 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 11 ARG QB 41 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.147 0 0
1 11 ARG QD 19 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.079 0 0
1 11 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 13 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 MET QG 13 no 96.7 0.0 0.000 0.001 0.001 18 4 no 0.075 0 0
1 15 CYS QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 17 SER QB 51 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 18 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.031 0 0
1 19 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 34 0 no 0.000 0 0
1 21 LYS QG 18 no 50.0 99.8 0.377 0.378 0.001 16 0 no 0.106 0 0
1 22 ILE QG 3 no 100.0 99.9 1.445 1.447 0.001 31 3 no 0.069 0 0
1 23 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 24 SER QB 42 no 0.0 0.0 0.000 0.001 0.001 9 0 no 0.058 0 0
1 25 SER QB 23 no 83.3 100.0 0.792 0.792 0.000 14 3 no 0.067 0 0
1 26 LEU QB 47 no 100.0 99.6 2.153 2.162 0.009 8 0 no 0.161 0 0
1 26 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 28 LYS QB 33 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.100 0 0
1 28 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 29 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.020 0 0
1 31 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 33 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 34 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 35 CYS QB 6 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.043 0 0
1 37 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 32 0 no 0.000 0 0
1 39 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 42 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.036 0 0
1 42 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 LYS QB 5 no 63.3 60.8 0.004 0.007 0.003 25 4 no 0.133 0 0
1 43 LYS QE 10 no 100.0 0.0 0.000 0.005 0.005 20 4 no 0.137 0 0
1 45 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 48 TYR QB 11 no 100.0 100.0 1.724 1.725 0.000 19 1 no 0.038 0 0
1 49 ASP QB 9 no 26.7 99.3 0.174 0.175 0.001 20 4 no 0.115 0 0
1 50 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 51 GLU QG 50 no 40.0 99.9 0.231 0.231 0.000 6 0 no 0.067 0 0
1 53 ILE QG 4 no 96.7 99.4 1.834 1.844 0.010 26 6 no 0.203 0 0
1 54 GLY QA 49 no 100.0 99.9 0.008 0.008 0.000 8 1 no 0.203 0 0
1 55 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.002 0 0
1 63 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 63 GLU QG 16 no 83.3 99.9 0.218 0.218 0.000 17 0 no 0.042 0 0
1 64 SER QB 26 no 100.0 20.0 0.001 0.003 0.002 12 0 no 0.080 0 0
1 65 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 66 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.021 0 0
1 68 GLU QB 25 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.142 0 0
1 68 GLU QG 37 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.079 0 0
1 70 SER QB 24 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.158 0 0
1 71 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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