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 |
|
|
506237 |
1x4i   |
11353 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4i
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 0.019
_Stereo_assign_list.Total_e_high_states 222.711
_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 7 GLY QA 24 no 100.0 100.0 2.363 2.363 0.000 14 3 no 0.013 0 0
1 8 TYR QB 23 no 100.0 100.0 2.816 2.816 0.000 14 2 no 0.000 0 0
1 9 CYS QB 9 no 100.0 100.0 4.320 4.320 0.000 21 2 no 0.015 0 0
1 10 ILE QG 12 no 100.0 100.0 3.255 3.256 0.000 18 5 no 0.061 0 0
1 11 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 12 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLN QB 39 no 100.0 100.0 0.980 0.980 0.000 10 3 no 0.025 0 0
1 13 GLN QE 58 no 100.0 100.0 1.158 1.158 0.000 4 3 no 0.000 0 0
1 13 GLN QG 25 no 100.0 100.0 3.170 3.170 0.000 14 4 no 0.018 0 0
1 14 VAL QG 4 no 100.0 100.0 16.559 16.559 0.001 29 8 no 0.040 0 0
1 16 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 17 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 18 GLU QB 36 no 100.0 100.0 0.437 0.437 0.000 10 1 no 0.000 0 0
1 18 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 19 MET QB 19 no 100.0 100.0 1.369 1.369 0.000 15 2 no 0.011 0 0
1 19 MET QG 6 no 100.0 100.0 2.542 2.542 0.000 22 1 no 0.013 0 0
1 20 VAL QG 3 no 100.0 100.0 35.148 35.148 0.000 47 19 no 0.005 0 0
1 21 GLY QA 35 no 100.0 100.0 1.834 1.834 0.000 10 1 no 0.013 0 0
1 23 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 24 ASN QB 34 no 100.0 100.0 1.179 1.179 0.000 11 4 no 0.035 0 0
1 24 ASN QD 32 no 100.0 100.0 1.077 1.077 0.000 12 4 no 0.035 0 0
1 26 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 CYS QB 5 no 100.0 100.0 7.334 7.334 0.000 26 12 no 0.032 0 0
1 28 PRO QB 42 no 100.0 100.0 4.623 4.624 0.000 8 4 no 0.019 0 0
1 28 PRO QD 27 no 100.0 100.0 2.967 2.968 0.001 14 6 no 0.058 0 0
1 28 PRO QG 29 no 100.0 100.0 10.599 10.599 0.000 13 4 no 0.038 0 0
1 29 ILE QG 11 no 100.0 100.0 2.147 2.148 0.000 19 9 no 0.024 0 0
1 30 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 30 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.039 0 0
1 31 TRP QB 18 no 100.0 100.0 4.353 4.354 0.000 15 2 no 0.032 0 0
1 32 PHE QB 7 no 100.0 100.0 2.338 2.338 0.000 22 8 no 0.012 0 0
1 33 HIS QB 26 no 100.0 100.0 4.137 4.137 0.000 14 5 no 0.020 0 0
1 34 TYR QB 30 no 100.0 100.0 4.433 4.433 0.000 13 6 no 0.000 0 0
1 36 CYS QB 16 no 100.0 100.0 5.213 5.213 0.000 16 7 no 0.007 0 0
1 37 VAL QG 2 no 100.0 100.0 34.012 34.012 0.000 50 19 no 0.019 0 0
1 38 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 8 no 100.0 100.0 6.209 6.209 0.000 22 9 no 0.008 0 0
1 39 LEU QD 1 no 100.0 100.0 19.256 19.256 0.000 53 21 no 0.006 0 0
1 41 GLU QB 44 no 100.0 100.0 4.058 4.058 0.000 7 0 no 0.003 0 0
1 41 GLU QG 45 no 100.0 100.0 0.956 0.956 0.000 6 0 no 0.000 0 0
1 43 PRO QB 14 no 100.0 100.0 0.747 0.747 0.000 17 10 no 0.000 0 0
1 43 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 43 PRO QG 21 no 100.0 100.0 1.873 1.873 0.000 15 10 no 0.004 0 0
1 44 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 45 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 LYS QB 33 no 100.0 100.0 5.764 5.764 0.000 12 5 no 0.020 0 0
1 46 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 40 no 100.0 99.9 0.618 0.619 0.001 9 1 no 0.117 0 0
1 47 TRP QB 17 no 100.0 100.0 0.322 0.322 0.000 16 10 no 0.000 0 0
1 48 TYR QB 20 no 100.0 100.0 5.221 5.222 0.001 15 3 no 0.061 0 0
1 49 CYS QB 10 no 100.0 99.9 2.783 2.787 0.004 21 4 no 0.076 0 0
1 50 PRO QB 48 no 100.0 100.0 1.763 1.763 0.000 5 1 no 0.004 0 0
1 50 PRO QD 13 no 100.0 99.6 1.146 1.150 0.004 17 6 no 0.076 0 0
1 50 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QB 28 no 100.0 99.8 0.726 0.727 0.001 13 0 no 0.088 0 0
1 51 GLN QE 55 no 100.0 100.0 1.049 1.049 0.000 4 1 no 0.019 0 0
1 52 CYS QB 15 no 100.0 99.9 5.954 5.958 0.004 16 3 no 0.067 0 0
1 56 MET QG 22 no 100.0 100.0 3.884 3.884 0.000 14 0 no 0.000 0 0
1 57 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 67 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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