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 |
|
|
392078 |
1pqx   |
5844 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pqx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 10
_Stereo_assign_list.Total_e_low_states 0.078
_Stereo_assign_list.Total_e_high_states 6.412
_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 1 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ILE QG 20 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.115 0 0
1 6 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 GLU QB 66 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.184 0 0
1 10 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 10 PRO QG 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 11 ASN QB 71 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.137 0 0
1 11 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 ASN QB 44 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.105 0 0
1 13 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 15 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 MET QG 56 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.086 0 0
1 16 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 ILE QG 38 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.052 0 0
1 19 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LEU QD 2 no 100.0 100.0 1.634 1.634 0.000 28 4 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 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 23 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 29 ASP QB 36 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.066 0 0
1 31 TYR QB 21 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.086 0 0
1 34 VAL QG 4 no 100.0 98.3 0.422 0.429 0.007 27 11 no 0.143 0 0
1 35 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 13 no 40.0 96.5 0.024 0.025 0.001 17 11 no 0.093 0 0
1 38 GLN QE 12 no 70.0 96.6 0.071 0.073 0.002 17 7 no 0.103 0 0
1 39 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 39 PRO QD 16 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.045 0 0
1 41 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ILE QG 22 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.045 0 0
1 43 ASN QB 24 no 100.0 0.0 0.000 0.008 0.008 12 8 no 0.096 0 0
1 43 ASN QD 11 no 60.0 99.2 0.110 0.111 0.001 18 9 no 0.067 0 0
1 45 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 46 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 46 LEU QD 1 no 100.0 99.9 0.959 0.960 0.001 31 13 no 0.103 0 0
1 47 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 VAL QG 3 no 100.0 100.0 0.479 0.479 0.000 27 10 no 0.000 0 0
1 50 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 51 VAL QG 9 no 20.0 74.8 0.032 0.042 0.011 20 5 no 0.326 0 0
1 52 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.043 0 0
1 57 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 25 4 no 0.112 0 0
1 59 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 8 no 100.0 100.0 0.488 0.488 0.000 21 4 no 0.000 0 0
1 64 ASP QB 19 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.227 0 0
1 65 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 65 LYS QD 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 66 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.017 0 0
1 70 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 71 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 VAL QG 6 no 90.0 100.0 0.167 0.167 0.000 24 5 no 0.000 0 0
1 75 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 76 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 78 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 79 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 VAL QG 7 no 100.0 99.9 1.940 1.942 0.001 23 5 no 0.070 0 0
1 82 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 83 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 LEU QB 39 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.084 0 0
1 84 LEU QD 14 no 30.0 100.0 0.008 0.008 0.000 15 4 no 0.000 0 0
stop_
save_
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