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 |
|
|
644157 |
6qxz   |
27251 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qxz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.446
_Stereo_assign_list.Total_e_high_states 0.446
_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 3 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 3 ARG QD 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.159 0 0
1 4 ARG QB 11 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.259 0 0
1 6 SER QB 10 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.169 0 0
1 7 VAL QG 32 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.062 0 0
1 10 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 11 PHE QB 62 no 0.0 0.0 0.000 0.024 0.024 2 0 no 0.494 0 0
1 13 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 13 GLU QG 30 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.405 0 0
1 16 TRP QB 29 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.210 0 0
1 17 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 19 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASP QB 27 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
1 21 ASP QB 9 no 100.0 0.0 0.000 0.187 0.187 6 0 no 0.630 0 4
1 22 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 57 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.134 0 0
1 25 TRP QB 8 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.146 0 0
1 26 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QG 55 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.106 0 0
1 28 ILE QG 26 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.176 0 0
1 32 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 23 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.435 0 0
1 39 SER QB 52 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.103 0 0
1 41 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 42 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 46 ASN QB 49 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 46 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 47 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 SER QB 47 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.163 0 0
1 49 ASP QB 4 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.133 0 0
1 50 LYS QB 22 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.170 0 0
1 50 LYS QG 46 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 51 ARG QB 45 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.098 0 0
1 52 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 ASP QB 21 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.173 0 0
1 56 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.036 0 0
1 57 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.056 0 0
1 57 LYS QE 6 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.054 0 0
1 58 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 59 GLN QE 1 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.088 0 0
1 59 GLN QG 43 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.107 0 0
1 61 MET QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 62 SER QB 42 no 0.0 0.0 0.000 0.026 0.026 2 0 no 0.221 0 0
1 65 GLU QB 18 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 66 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 67 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASN QD 16 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.104 0 0
1 68 GLU QB 3 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.262 0 0
1 69 GLU QB 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.095 0 0
1 72 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QB 40 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.173 0 0
1 74 GLN QE 39 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.185 0 0
1 75 ASP QB 38 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.207 0 0
1 76 GLU QB 14 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.157 0 0
1 78 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
2 5 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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