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 |
|
|
552196 |
4b19   |
18590 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4b19
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 18.2
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 24.2
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 31.021
_Stereo_assign_list.Total_e_high_states 43.806
_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 1 MET QB 26 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.092 0 0
1 2 LEU QB 18 no 80.0 31.9 0.033 0.102 0.070 3 0 no 0.499 0 0
1 3 ILE QG 11 no 60.0 3.2 0.014 0.441 0.427 5 0 yes 1.026 1 3
1 4 PHE QB 33 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.013 0 0
1 5 VAL QG 6 no 80.0 28.9 8.243 28.519 20.277 7 0 yes 3.923 9 11
1 6 HIS QB 25 no 40.0 99.5 0.017 0.017 0.000 2 0 no 0.020 0 0
1 7 ILE QG 24 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.212 0 0
1 8 ILE QG 23 no 100.0 90.4 0.229 0.253 0.024 2 0 no 0.245 0 0
1 10 PRO QB 16 yes 100.0 82.7 0.424 0.512 0.088 4 2 no 0.311 0 0
1 10 PRO QD 4 yes 80.0 79.5 0.282 0.354 0.073 8 4 no 0.338 0 0
1 10 PRO QG 15 no 40.0 48.0 0.117 0.244 0.127 4 2 no 0.314 0 0
1 11 VAL QG 2 yes 100.0 31.8 0.245 0.770 0.526 9 0 no 0.808 0 1
1 12 ILE QG 10 no 60.0 0.8 0.001 0.139 0.138 5 0 no 0.512 0 1
1 13 SER QB 9 no 60.0 10.7 0.443 4.133 3.691 5 0 yes 2.751 4 5
1 14 GLY QA 32 no 100.0 100.0 0.036 0.036 0.000 1 0 no 0.000 0 0
1 15 CYS QB 31 no 60.0 67.9 0.005 0.007 0.002 1 0 no 0.136 0 0
1 17 ILE QG 5 no 80.0 71.7 0.395 0.552 0.156 7 0 no 0.719 0 1
1 19 PHE QB 30 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.101 0 0
1 20 PHE QB 17 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.113 0 0
1 21 SER QB 12 yes 100.0 27.3 0.388 1.421 1.033 5 1 yes 2.249 1 1
1 23 TRP QB 8 no 40.0 57.2 0.030 0.052 0.022 5 0 no 0.242 0 0
1 24 LEU QB 13 no 60.0 48.5 0.018 0.038 0.020 4 0 no 0.307 0 0
1 25 SER QB 22 no 20.0 98.3 0.011 0.011 0.000 2 0 no 0.031 0 0
1 26 ARG QB 1 yes 80.0 60.6 0.214 0.353 0.139 12 3 no 0.404 0 0
1 26 ARG QD 3 yes 80.0 18.3 0.595 3.246 2.651 9 4 yes 3.200 1 6
1 26 ARG QG 28 no 60.0 56.0 0.007 0.012 0.005 2 1 no 0.334 0 0
1 27 ARG QB 7 no 80.0 58.6 0.524 0.894 0.370 6 1 yes 0.810 0 4
1 27 ARG QD 27 no 100.0 100.0 0.030 0.030 0.000 2 1 yes 0.813 0 3
1 27 ARG QG 29 no 40.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 28 ASN QB 21 no 80.0 47.7 0.008 0.016 0.009 2 0 no 0.196 0 0
1 30 LYS QB 20 no 80.0 55.3 0.065 0.117 0.052 3 2 no 0.456 0 0
1 30 LYS QD 19 no 80.0 28.0 0.394 1.405 1.012 3 1 yes 1.628 1 1
1 30 LYS QG 14 no 60.0 4.8 0.004 0.088 0.084 4 2 no 0.316 0 0
stop_
save_
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