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 |
|
|
609303 |
5syq   |
30154 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5syq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 18
_Stereo_assign_list.Total_e_low_states 0.479
_Stereo_assign_list.Total_e_high_states 33.482
_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 10 VAL QG 1 no 100.0 97.3 7.337 7.543 0.206 22 5 no 0.816 0 5
1 11 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 11 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 21 no 100.0 100.0 0.910 0.910 0.000 5 0 no 0.000 0 0
1 13 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LEU QD 5 no 100.0 0.0 0.000 0.079 0.079 12 4 no 0.703 0 3
1 17 GLU QB 30 no 100.0 99.8 0.364 0.365 0.001 4 0 no 0.101 0 0
1 18 LEU QB 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.121 0 0
1 18 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 20 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 3 no 100.0 99.5 2.717 2.731 0.013 14 4 no 0.326 0 0
1 21 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QB 9 no 100.0 100.0 1.391 1.391 0.000 9 0 no 0.056 0 0
1 23 ARG QB 12 no 94.4 99.2 2.386 2.405 0.019 7 0 no 0.542 0 1
1 25 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QD 48 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.565 0 1
1 40 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASN QB 31 no 100.0 99.8 1.255 1.257 0.003 4 1 no 0.103 0 0
1 42 PHE QB 22 no 100.0 100.0 0.803 0.803 0.000 5 5 no 0.000 0 0
1 43 LYS QB 46 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.122 0 0
1 44 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 45 LEU QB 8 no 100.0 99.1 2.290 2.310 0.020 10 3 no 0.380 0 0
1 45 LEU QD 2 no 100.0 99.4 7.510 7.559 0.048 15 4 no 0.355 0 0
1 47 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 49 GLU QB 17 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.408 0 0
1 51 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 52 TRP QB 10 no 100.0 99.1 1.710 1.727 0.016 8 0 no 0.474 0 0
1 53 VAL QG 6 no 100.0 100.0 2.592 2.592 0.000 10 0 no 0.067 0 0
1 54 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 60 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TRP QB 16 no 100.0 99.7 1.738 1.743 0.005 6 0 no 0.130 0 0
1 75 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ASN QB 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.134 0 0
1 80 ARG QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.080 0 0
1 81 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 82 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 LEU QD 4 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.222 0 0
1 86 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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