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 |
|
|
432217 |
2js0   |
15349 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2js0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 0.322
_Stereo_assign_list.Total_e_high_states 101.994
_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 5 MET QB 25 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.264 0 0
1 6 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 6 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 9 VAL QG 2 no 100.0 99.8 13.974 13.997 0.024 25 9 no 0.171 0 0
1 10 LYS QB 21 no 100.0 99.5 0.991 0.996 0.005 7 2 no 0.213 0 0
1 10 LYS QE 33 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.050 0 0
1 10 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 18 no 100.0 100.0 0.882 0.882 0.000 8 3 no 0.000 0 0
1 17 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 17 ARG QG 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.146 0 0
1 19 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 20 GLU QG 42 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.157 0 0
1 21 LEU QB 8 no 100.0 88.1 0.293 0.332 0.040 14 6 no 0.259 0 0
1 21 LEU QD 10 no 0.0 0.0 0.000 0.004 0.004 12 8 no 0.137 0 0
1 22 SER QB 24 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.233 0 0
1 23 LEU QB 7 no 100.0 100.0 3.136 3.136 0.001 15 9 no 0.055 0 0
1 23 LEU QD 1 no 100.0 100.0 21.728 21.738 0.011 30 18 no 0.137 0 0
1 24 ILE QG 27 no 100.0 99.5 1.643 1.652 0.008 6 1 no 0.112 0 0
1 25 LYS QB 13 no 100.0 100.0 0.948 0.948 0.000 10 0 no 0.013 0 0
1 25 LYS QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 47 no 100.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 28 LYS QB 14 no 100.0 99.6 1.184 1.188 0.004 9 1 no 0.112 0 0
1 28 LYS QG 9 no 100.0 99.5 1.964 1.975 0.011 13 2 no 0.180 0 0
1 29 VAL QG 4 no 100.0 100.0 12.581 12.581 0.000 21 8 no 0.000 0 0
1 30 ILE QG 20 no 100.0 99.5 1.518 1.526 0.008 7 0 no 0.108 0 0
1 31 VAL QG 3 no 100.0 99.7 11.394 11.425 0.031 22 5 no 0.203 0 0
1 32 MET QB 17 no 100.0 99.2 0.757 0.763 0.006 8 3 no 0.133 0 0
1 32 MET QG 22 no 100.0 99.4 0.342 0.344 0.002 7 3 no 0.080 0 0
1 34 LYS QB 26 no 100.0 99.7 2.227 2.233 0.006 6 1 no 0.171 0 0
1 34 LYS QE 32 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.087 0 0
1 34 LYS QG 6 no 100.0 100.0 2.883 2.883 0.000 16 6 no 0.064 0 0
1 40 TRP QB 28 no 100.0 100.0 0.297 0.297 0.000 5 4 no 0.000 0 0
1 41 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 43 SER QB 16 no 0.0 0.0 0.000 0.041 0.041 8 2 no 0.278 0 0
1 44 TYR QB 12 no 100.0 100.0 0.918 0.918 0.000 11 5 no 0.065 0 0
1 48 VAL QG 11 no 100.0 99.7 15.298 15.336 0.039 11 4 no 0.278 0 0
1 49 GLY QA 34 no 100.0 100.0 0.028 0.028 0.000 3 2 no 0.000 0 0
1 50 TRP QB 40 no 100.0 100.0 0.709 0.709 0.000 2 0 no 0.000 0 0
1 51 PHE QB 19 no 100.0 100.0 1.166 1.167 0.000 8 4 no 0.048 0 0
1 52 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 38 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.284 0 0
1 54 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 56 VAL QG 5 no 100.0 99.9 4.787 4.790 0.003 16 4 no 0.093 0 0
1 58 GLU QB 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 59 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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