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 |
|
|
418246 |
2e0g   |
10027 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e0g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_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 25
_Stereo_assign_list.Total_e_low_states 0.760
_Stereo_assign_list.Total_e_high_states 6.296
_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 GLN QE 3 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.109 0 0
1 8 CYS QB 39 no 100.0 100.0 0.101 0.101 0.000 3 0 no 0.000 0 0
1 9 LEU QB 9 no 100.0 0.0 0.000 0.032 0.032 8 4 no 0.176 0 0
1 9 LEU QD 2 no 96.0 0.0 0.000 0.022 0.022 10 4 no 0.358 0 0
1 11 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 10 no 84.0 74.9 0.188 0.252 0.063 7 0 no 0.453 0 0
1 13 GLN QB 38 no 100.0 100.0 0.370 0.370 0.000 3 0 no 0.000 0 0
1 13 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PRO QB 49 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.252 0 0
1 20 GLU QB 54 no 92.0 96.4 0.105 0.109 0.004 1 0 no 0.314 0 0
1 21 PHE QB 48 no 100.0 98.8 0.283 0.286 0.004 2 0 no 0.217 0 0
1 23 MET QB 12 no 20.0 0.0 0.000 0.063 0.063 6 0 no 0.234 0 0
1 23 MET QG 53 no 100.0 99.9 0.776 0.777 0.001 1 0 no 0.058 0 0
1 24 TRP QB 37 no 100.0 76.0 0.333 0.438 0.105 3 0 no 0.344 0 0
1 27 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 28 LEU QD 36 no 100.0 98.8 0.375 0.380 0.004 3 0 no 0.143 0 0
1 29 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 29 GLN QE 14 no 100.0 0.0 0.000 0.020 0.020 6 4 no 0.278 0 0
1 29 GLN QG 31 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.079 0 0
1 32 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 ASN QB 8 no 0.0 0.0 0.000 0.023 0.023 8 4 no 0.368 0 0
1 35 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 39 LEU QB 35 no 100.0 100.0 0.215 0.215 0.000 3 0 no 0.000 0 0
1 39 LEU QD 6 no 100.0 0.0 0.000 0.058 0.058 8 0 no 0.330 0 0
1 43 ASN QB 7 no 100.0 0.0 0.000 0.025 0.025 8 4 no 0.158 0 0
1 43 ASN QD 1 no 100.0 0.0 0.000 0.029 0.029 10 4 no 0.246 0 0
1 46 VAL QG 46 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.348 0 0
1 47 LEU QB 45 no 0.0 0.0 0.000 0.031 0.031 2 0 no 0.204 0 0
1 47 LEU QD 4 no 44.0 61.5 0.045 0.073 0.028 9 0 no 0.651 0 2
1 48 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QB 34 no 100.0 97.8 0.714 0.730 0.016 3 0 no 0.310 0 0
1 52 ASP QB 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 53 LYS QB 52 no 100.0 100.0 0.301 0.301 0.000 1 0 no 0.000 0 0
1 53 LYS QD 24 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.269 0 0
1 53 LYS QG 33 no 12.0 87.0 0.158 0.181 0.024 3 0 no 0.334 0 0
1 54 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 22 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.191 0 0
1 56 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 57 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASN QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 60 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 5 no 100.0 100.0 1.262 1.262 0.000 9 4 no 0.000 0 0
1 62 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 65 PHE QB 18 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 66 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLY QA 16 no 100.0 0.0 0.000 0.050 0.050 4 0 no 0.344 0 0
1 69 ASP QB 15 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.276 0 0
1 75 PHE QB 32 no 100.0 86.9 0.308 0.355 0.047 3 0 no 0.374 0 0
1 76 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 86 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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