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 |
|
|
652647 |
6nzl   |
30571 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nzl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.057
_Stereo_assign_list.Total_e_high_states 27.362
_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 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 8 LEU QB 20 no 100.0 100.0 0.045 0.045 0.000 9 4 no 0.000 0 0
1 8 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 9 CYS QB 3 no 100.0 100.0 0.695 0.695 0.000 15 2 no 0.043 0 0
1 10 ASP QB 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.106 0 0
1 12 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 13 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 33 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 14 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 CYS QB 14 no 95.0 100.0 0.848 0.848 0.000 12 2 no 0.039 0 0
1 20 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.028 0 0
1 21 GLY QA 19 no 60.0 99.5 0.015 0.015 0.000 9 2 no 0.039 0 0
1 22 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QB 41 no 100.0 100.0 0.179 0.179 0.000 5 0 no 0.016 0 0
1 23 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 12 no 60.0 95.8 0.230 0.240 0.010 12 2 no 0.254 0 0
1 25 ARG QB 18 no 75.0 100.0 0.215 0.215 0.000 10 0 no 0.000 0 0
1 25 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 25 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PHE QB 10 no 100.0 100.0 1.021 1.021 0.000 13 2 no 0.000 0 0
1 28 HIS QB 84 no 100.0 100.0 0.543 0.543 0.000 2 0 no 0.028 0 0
1 30 VAL QG 27 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.245 0 0
1 32 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LEU QD 1 no 0.0 0.0 0.000 0.009 0.009 24 4 no 0.170 0 0
1 34 ARG QB 26 no 100.0 100.0 0.071 0.071 0.000 8 0 no 0.000 0 0
1 34 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 16 no 100.0 100.0 0.643 0.644 0.000 12 7 no 0.062 0 0
1 35 LEU QD 6 no 100.0 100.0 3.299 3.300 0.001 14 7 no 0.129 0 0
1 36 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 7 no 100.0 99.3 0.860 0.866 0.006 14 8 no 0.233 0 0
1 36 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 39 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 39 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QE 51 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.187 0 0
1 46 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QE 50 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.219 0 0
1 48 LYS QG 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 50 VAL QG 8 no 100.0 100.0 3.022 3.022 0.000 13 0 no 0.000 0 0
1 51 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 LEU QD 2 no 100.0 100.0 4.220 4.222 0.002 22 6 no 0.102 0 0
1 52 CYS QB 11 no 100.0 100.0 1.879 1.879 0.000 12 2 no 0.020 0 0
1 53 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QB 37 no 100.0 100.0 0.386 0.386 0.000 6 2 no 0.021 0 0
1 54 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QE 25 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.131 0 0
1 55 PHE QB 5 no 85.0 100.0 0.026 0.026 0.000 14 3 no 0.000 0 0
1 57 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 57 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 46 no 100.0 100.0 0.034 0.034 0.000 4 0 no 0.000 0 0
1 61 CYS QB 4 no 100.0 99.8 0.514 0.515 0.001 15 3 no 0.129 0 0
1 62 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.095 0 0
1 62 LYS QG 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.169 0 0
1 63 TYR QB 23 no 100.0 99.7 0.243 0.244 0.001 8 0 no 0.106 0 0
1 64 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ARG QB 30 no 100.0 100.0 0.068 0.068 0.000 6 0 no 0.000 0 0
1 66 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 67 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ILE QG 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.083 0 0
1 71 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 36 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.102 0 0
1 72 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 74 VAL QG 9 no 100.0 100.0 8.247 8.247 0.000 13 2 no 0.039 0 0
1 75 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 77 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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