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 |
|
|
565176 |
2ma5   |
19328 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ma5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.523
_Stereo_assign_list.Total_e_high_states 45.302
_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 7 VAL QG 12 no 75.0 97.7 0.261 0.267 0.006 6 0 no 0.170 0 0
1 9 CYS QB 26 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.277 0 0
1 10 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.088 0 0
1 10 LEU QD 13 no 95.0 99.6 4.246 4.264 0.018 6 2 no 0.455 0 0
1 11 GLN QE 52 no 80.0 99.1 1.046 1.056 0.009 1 0 no 0.292 0 0
1 11 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 12 PRO QB 48 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.216 0 0
1 12 PRO QD 47 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.238 0 0
1 13 GLU QB 25 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.167 0 0
1 13 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 16 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 17 VAL QG 5 no 100.0 98.8 1.449 1.466 0.017 11 1 no 0.276 0 0
1 19 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 20 VAL QG 2 no 100.0 99.9 8.236 8.244 0.008 21 9 no 0.204 0 0
1 21 GLN QE 42 no 85.0 18.3 0.001 0.003 0.002 2 0 no 0.169 0 0
1 21 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 CYS QB 24 no 100.0 0.0 0.000 0.087 0.087 4 0 no 0.937 0 1
1 24 GLY QA 23 no 100.0 0.0 0.000 0.132 0.132 4 0 yes 1.513 1 1
1 25 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASN QD 40 no 75.0 94.9 0.037 0.039 0.002 2 0 no 0.125 0 0
1 28 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QE 51 no 55.0 99.2 1.191 1.201 0.010 1 0 no 0.344 0 0
1 28 GLN QG 38 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.267 0 0
1 29 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 HIS QB 8 no 100.0 0.0 0.000 0.091 0.091 8 6 no 0.380 0 0
1 32 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QE 14 no 75.0 96.8 0.137 0.142 0.005 5 0 no 0.296 0 0
1 32 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 4 no 100.0 99.9 10.985 10.999 0.014 16 5 no 0.311 0 0
1 34 CYS QB 6 no 100.0 0.0 0.000 0.017 0.017 10 6 no 0.283 0 0
1 35 VAL QG 1 no 100.0 99.9 13.374 13.384 0.009 22 8 no 0.214 0 0
1 37 VAL QG 3 no 95.0 99.5 3.816 3.833 0.017 20 5 no 0.217 0 0
1 39 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QG 34 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.192 0 0
1 43 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 43 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 44 LYS QG 32 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 45 GLU QB 31 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.124 0 0
1 47 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 48 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 7 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.102 0 0
1 51 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QG 17 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.206 0 0
1 52 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 55 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASP QB 15 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.189 0 0
1 58 PRO QD 9 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.156 0 0
stop_
save_
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