NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614674 |
5ix5   |
30039 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ix5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.331
_Stereo_assign_list.Total_e_high_states 124.774
_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 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 10 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 21 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 33 no 100.0 100.0 0.620 0.620 0.000 3 0 no 0.000 0 0
1 23 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 CYS QB 29 no 100.0 99.6 3.552 3.567 0.015 4 1 no 0.130 0 0
1 25 ILE QG 32 no 100.0 97.7 0.704 0.721 0.017 3 0 no 0.159 0 0
1 27 SER QB 7 no 100.0 99.7 4.490 4.506 0.016 12 3 no 0.130 0 0
1 28 CYS QB 20 no 100.0 100.0 4.260 4.260 0.000 5 2 no 0.000 0 0
1 30 MET QB 31 no 100.0 100.0 0.496 0.496 0.000 3 0 no 0.000 0 0
1 31 GLN QB 12 no 100.0 100.0 8.277 8.278 0.000 8 2 no 0.033 0 0
1 31 GLN QG 28 no 100.0 99.4 2.542 2.558 0.016 4 1 no 0.178 0 0
1 33 CYS QB 3 no 100.0 99.6 5.313 5.336 0.023 20 7 no 0.178 0 0
1 34 GLY QA 11 no 100.0 99.8 1.117 1.119 0.003 9 3 no 0.071 0 0
1 36 GLY QA 6 no 100.0 100.0 1.093 1.094 0.001 12 0 no 0.026 0 0
1 38 CYS QB 15 no 100.0 100.0 3.753 3.754 0.000 6 0 no 0.023 0 0
1 39 LYS QB 45 no 100.0 100.0 0.884 0.884 0.000 1 0 no 0.039 0 0
1 39 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 42 no 100.0 100.0 2.768 2.768 0.000 2 2 no 0.008 0 0
1 40 LYS QD 17 no 100.0 100.0 2.560 2.560 0.000 6 3 no 0.008 0 0
1 41 ARG QD 27 no 100.0 100.0 1.819 1.819 0.000 4 1 no 0.023 0 0
1 41 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 10 no 100.0 99.1 0.719 0.726 0.007 10 6 no 0.121 0 0
1 44 ARG QB 19 no 100.0 100.0 2.494 2.494 0.000 5 2 no 0.001 0 0
1 44 ARG QG 23 no 100.0 100.0 0.508 0.508 0.000 4 0 no 0.003 0 0
1 45 PRO QD 4 no 100.0 99.8 3.465 3.472 0.007 14 3 no 0.121 0 0
1 47 CYS QB 14 no 100.0 100.0 2.041 2.041 0.000 7 0 no 0.027 0 0
1 48 VAL QG 2 no 100.0 99.9 51.258 51.314 0.055 20 2 no 0.245 0 0
1 49 CYS QB 30 no 100.0 100.0 0.549 0.549 0.000 3 0 no 0.000 0 0
1 50 TYR QB 8 no 100.0 99.9 3.740 3.741 0.002 11 4 no 0.066 0 0
1 51 ARG QB 9 no 100.0 100.0 3.399 3.399 0.000 10 5 no 0.017 0 0
1 51 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 CYS QB 1 no 100.0 98.2 2.836 2.888 0.052 21 7 no 0.225 0 0
1 55 GLY QA 21 no 100.0 100.0 0.865 0.865 0.000 5 3 no 0.000 0 0
1 56 GLY QA 26 no 100.0 100.0 1.803 1.804 0.000 4 1 no 0.026 0 0
1 57 GLY QA 5 no 100.0 98.3 1.074 1.093 0.018 13 6 no 0.195 0 0
1 58 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ILE QG 18 no 100.0 97.6 1.793 1.837 0.043 6 5 no 0.248 0 0
1 60 PRO QD 25 no 100.0 96.8 1.685 1.740 0.055 4 1 no 0.245 0 0
1 60 PRO QG 44 no 100.0 100.0 0.398 0.398 0.000 1 0 no 0.000 0 0
1 62 GLY QA 13 no 100.0 100.0 0.969 0.969 0.000 8 3 no 0.000 0 0
1 64 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 16 no 100.0 100.0 0.597 0.597 0.000 6 3 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, June 28, 2024 5:43:54 AM GMT (wattos1)