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 |
|
|
552031 |
2ly9   |
18714 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ly9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.051
_Stereo_assign_list.Total_e_high_states 46.937
_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 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.071 0 0
1 13 LYS QD 23 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 13 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.062 0 0
1 13 LYS QG 48 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.193 0 0
1 15 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QB 24 no 75.0 100.0 0.090 0.090 0.000 7 1 no 0.000 0 0
1 17 GLN QE 17 no 100.0 99.9 1.075 1.077 0.001 10 4 no 0.102 0 0
1 17 GLN QG 19 no 80.0 100.0 0.091 0.091 0.000 9 1 no 0.000 0 0
1 18 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 18 LEU QD 4 no 100.0 99.8 3.877 3.884 0.007 23 6 no 0.160 0 0
1 20 GLU QG 11 no 100.0 99.6 0.530 0.532 0.002 12 2 no 0.147 0 0
1 21 LEU QB 12 no 100.0 99.3 0.060 0.061 0.000 12 3 no 0.055 0 0
1 21 LEU QD 1 no 100.0 100.0 16.526 16.529 0.003 35 14 no 0.142 0 0
1 22 LYS QG 21 no 10.0 100.0 0.014 0.014 0.000 8 0 no 0.003 0 0
1 23 VAL QG 7 no 100.0 100.0 4.140 4.140 0.000 14 1 no 0.022 0 0
1 24 SER QB 6 no 100.0 100.0 0.110 0.110 0.000 15 6 no 0.000 0 0
1 25 TYR QB 10 no 90.0 100.0 0.008 0.008 0.000 12 0 no 0.000 0 0
1 26 LEU QB 16 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.088 0 0
1 26 LEU QD 13 no 100.0 100.0 4.497 4.497 0.000 12 4 no 0.000 0 0
1 27 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.145 0 0
1 29 GLN QB 30 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.190 0 0
1 29 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 18 no 100.0 99.8 0.647 0.648 0.001 9 0 no 0.094 0 0
1 34 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 35 GLU QG 62 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.213 0 0
1 36 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 8 no 100.0 100.0 0.048 0.048 0.000 14 4 no 0.000 0 0
1 39 LEU QD 3 no 100.0 99.9 10.693 10.700 0.007 26 11 no 0.216 0 0
1 40 MET QB 34 no 90.0 100.0 0.142 0.142 0.000 5 0 no 0.000 0 0
1 40 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 41 LYS QG 39 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 42 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 5 no 100.0 100.0 1.220 1.220 0.000 19 8 no 0.000 0 0
1 45 LEU QD 2 no 100.0 100.0 1.099 1.100 0.000 31 15 no 0.090 0 0
1 47 LYS QB 22 no 95.0 99.6 0.077 0.077 0.000 8 2 no 0.078 0 0
1 48 GLY QA 15 no 100.0 100.0 1.232 1.232 0.000 11 4 no 0.000 0 0
1 49 GLU QB 14 no 95.0 99.7 0.390 0.391 0.001 11 4 no 0.121 0 0
1 50 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PHE QB 28 no 100.0 100.0 0.067 0.067 0.000 6 0 no 0.000 0 0
1 56 ASP QB 27 no 80.0 99.7 0.071 0.071 0.000 6 0 no 0.070 0 0
1 58 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 26 no 100.0 100.0 0.080 0.080 0.000 6 0 no 0.000 0 0
1 60 ASN QD 49 no 55.0 98.9 0.099 0.100 0.001 3 0 no 0.147 0 0
1 61 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 70 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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