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 |
|
|
522996 |
2l8d   |
17402 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 10
_Stereo_assign_list.Total_e_low_states 0.116
_Stereo_assign_list.Total_e_high_states 30.932
_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 6 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 8 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QG 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 9 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 9 LYS QD 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.130 0 0
1 9 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 10 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 ASP QB 65 no 100.0 100.0 0.152 0.152 0.000 1 0 no 0.000 0 0
1 14 GLU QB 13 no 100.0 99.7 0.368 0.370 0.001 9 1 no 0.072 0 0
1 14 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 9 no 100.0 99.9 1.959 1.960 0.001 11 2 no 0.057 0 0
1 16 VAL QG 3 no 100.0 100.0 3.612 3.612 0.000 23 5 no 0.047 0 0
1 17 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 MET QG 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 18 GLY QA 7 no 100.0 100.0 0.034 0.034 0.000 13 4 no 0.156 0 0
1 19 ARG QB 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 19 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 19 ARG QG 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 20 TRP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 21 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.058 0 0
1 21 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 VAL QG 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 25 LEU QB 16 no 100.0 99.6 0.080 0.081 0.000 8 0 no 0.050 0 0
1 25 LEU QD 31 no 20.0 62.6 0.092 0.147 0.055 5 0 no 0.288 0 0
1 26 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 27 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 VAL QG 1 no 100.0 100.0 9.293 9.293 0.000 24 5 no 0.000 0 0
1 30 GLN QG 64 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.057 0 0
1 31 VAL QG 6 no 100.0 99.9 2.283 2.284 0.001 22 3 no 0.076 0 0
1 33 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 36 no 100.0 100.0 1.426 1.427 0.001 4 0 no 0.060 0 0
1 41 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 VAL QG 2 no 100.0 100.0 8.830 8.830 0.000 23 5 no 0.021 0 0
1 44 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TYR QB 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 46 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 46 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 51 LEU QB 19 no 100.0 100.0 0.036 0.036 0.000 7 3 no 0.000 0 0
1 51 LEU QD 5 no 90.0 98.5 0.026 0.027 0.000 23 10 no 0.038 0 0
1 53 LEU QB 12 no 100.0 100.0 0.267 0.267 0.000 10 6 no 0.011 0 0
1 53 LEU QD 4 no 100.0 98.2 2.357 2.401 0.044 23 6 no 0.157 0 0
1 54 LYS QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 54 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 55 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.053 0 0
1 58 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 60 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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