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 |
|
|
632166 |
6ba3   |
30352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ba3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.012
_Stereo_assign_list.Total_e_high_states 174.750
_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 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 14 no 100.0 100.0 2.815 2.816 0.000 11 5 no 0.022 0 0
1 6 LEU QD 20 no 100.0 100.0 5.844 5.844 0.000 10 3 no 0.004 0 0
1 7 GLY QA 19 no 100.0 100.0 1.124 1.124 0.000 10 2 no 0.005 0 0
1 9 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 18 no 100.0 100.0 3.850 3.850 0.000 10 2 no 0.005 0 0
1 11 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 HIS QB 25 no 100.0 100.0 1.847 1.847 0.000 9 0 no 0.015 0 0
1 14 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.033 0 0
1 14 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 15 VAL QG 13 no 100.0 100.0 9.340 9.341 0.000 11 1 no 0.009 0 0
1 16 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 4 no 100.0 99.9 3.927 3.930 0.002 17 8 no 0.058 0 0
1 17 LEU QD 1 no 100.0 100.0 37.524 37.525 0.000 46 20 no 0.048 0 0
1 18 PRO QB 64 no 100.0 100.0 0.748 0.748 0.000 3 1 no 0.000 0 0
1 18 PRO QD 6 no 100.0 100.0 3.181 3.181 0.000 16 8 no 0.000 0 0
1 18 PRO QG 63 no 100.0 100.0 0.427 0.427 0.000 3 1 no 0.000 0 0
1 19 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 19 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.002 0 0
1 21 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 22 no 100.0 100.0 0.443 0.443 0.000 10 6 no 0.000 0 0
1 22 LEU QD 3 no 100.0 100.0 13.977 13.977 0.000 21 6 no 0.020 0 0
1 23 CYS QB 10 no 100.0 100.0 3.905 3.905 0.000 12 4 no 0.039 0 0
1 24 LYS QB 17 no 100.0 100.0 2.716 2.716 0.000 10 2 no 0.000 0 0
1 24 LYS QD 26 no 100.0 100.0 3.221 3.221 0.000 9 4 no 0.006 0 0
1 24 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 40 no 100.0 100.0 1.724 1.724 0.001 6 1 no 0.052 0 0
1 26 PRO QB 16 no 100.0 100.0 0.591 0.591 0.000 10 2 no 0.008 0 0
1 27 GLY QA 35 no 100.0 100.0 0.564 0.564 0.000 7 3 no 0.022 0 0
1 28 ASP QB 29 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 30 CYS QB 8 no 100.0 99.7 1.066 1.069 0.003 13 6 no 0.067 0 0
1 31 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 32 LYS QB 33 no 100.0 100.0 0.966 0.966 0.000 7 0 no 0.000 0 0
1 33 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 5 no 100.0 100.0 4.453 4.453 0.000 16 4 no 0.014 0 0
1 35 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 36 CYS QB 27 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 37 CYS QB 34 no 100.0 100.0 3.387 3.387 0.000 7 1 no 0.021 0 0
1 38 LYS QB 46 no 100.0 100.0 0.548 0.548 0.000 5 1 no 0.000 0 0
1 38 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 40 ASP QB 38 no 100.0 100.0 1.459 1.459 0.000 6 0 no 0.006 0 0
1 41 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLN QB 15 no 100.0 100.0 3.223 3.223 0.000 10 0 no 0.015 0 0
1 42 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 43 LYS QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 TYR QB 24 no 100.0 100.0 1.715 1.716 0.000 9 0 no 0.014 0 0
1 48 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 CYS QB 28 no 100.0 100.0 1.870 1.870 0.000 8 2 no 0.000 0 0
1 51 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TRP QB 45 no 100.0 100.0 0.574 0.574 0.000 5 0 no 0.000 0 0
1 56 MET QB 32 no 100.0 100.0 2.690 2.690 0.000 7 0 no 0.003 0 0
1 56 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QB 12 no 100.0 100.0 3.032 3.032 0.000 11 1 no 0.003 0 0
1 58 GLY QA 62 no 100.0 100.0 1.318 1.318 0.000 3 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 PHE QB 31 no 100.0 100.0 3.594 3.594 0.000 7 0 no 0.005 0 0
1 61 VAL QG 2 no 100.0 100.0 9.177 9.177 0.000 22 1 no 0.012 0 0
1 62 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 41 no 100.0 100.0 1.289 1.289 0.000 6 2 no 0.005 0 0
1 63 GLU QG 68 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 64 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 TYR QB 30 no 100.0 99.9 3.608 3.610 0.002 8 3 no 0.071 0 0
1 66 ILE QG 11 no 100.0 100.0 3.781 3.781 0.000 11 0 no 0.006 0 0
1 69 VAL QG 7 no 100.0 100.0 29.216 29.217 0.000 14 0 no 0.028 0 0
1 70 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 SER QB 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.044 0 0
1 72 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 CYS QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
stop_
save_
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