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 |
|
|
631285 |
6gw8   |
34293 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gw8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.317
_Stereo_assign_list.Total_e_high_states 71.739
_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 3 LEU QD 11 no 100.0 99.9 9.082 9.087 0.005 10 3 no 0.197 0 0
1 4 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 6 GLY QA 13 no 100.0 97.5 2.139 2.195 0.056 9 2 no 0.316 0 0
1 7 CYS QB 4 no 100.0 99.9 7.043 7.052 0.008 15 5 no 0.177 0 0
1 8 PRO QB 40 no 100.0 100.0 1.547 1.547 0.000 2 0 no 0.014 0 0
1 8 PRO QD 26 no 100.0 99.0 2.307 2.330 0.024 4 1 no 0.277 0 0
1 10 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 CYS QB 12 no 100.0 100.0 1.022 1.022 0.000 9 1 no 0.035 0 0
1 13 LYS QG 24 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.449 0 0
1 14 VAL QG 1 no 100.0 99.9 11.988 11.994 0.006 30 5 no 0.143 0 0
1 15 ASP QB 5 no 100.0 98.8 3.404 3.445 0.040 14 1 no 0.276 0 0
1 16 PRO QB 32 no 100.0 100.0 0.878 0.878 0.000 3 2 no 0.028 0 0
1 17 GLU QB 31 no 100.0 100.0 0.114 0.114 0.000 3 0 no 0.000 0 0
1 17 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QG 25 no 100.0 98.5 0.874 0.887 0.013 4 1 no 0.225 0 0
1 19 VAL QG 18 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.133 0 0
1 20 PHE QB 6 no 100.0 98.9 0.585 0.592 0.006 13 3 no 0.098 0 0
1 20 PHE QD 9 no 100.0 99.6 5.273 5.294 0.021 10 2 no 0.229 0 0
1 22 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 GLU QB 30 no 100.0 95.2 0.483 0.507 0.025 3 0 no 0.228 0 0
1 27 TYR QB 2 no 100.0 100.0 3.379 3.379 0.001 18 3 no 0.050 0 0
1 28 CYS QB 7 no 100.0 100.0 5.398 5.399 0.001 13 5 no 0.110 0 0
1 30 GLN QE 23 no 65.0 99.4 0.826 0.831 0.005 4 0 no 0.275 0 0
1 32 CYS QB 3 no 100.0 99.9 5.647 5.653 0.007 17 4 no 0.177 0 0
1 34 GLU QB 8 no 100.0 100.0 1.931 1.931 0.000 10 2 no 0.000 0 0
1 34 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 35 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 37 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 37 PRO QG 37 no 100.0 100.0 2.248 2.248 0.000 2 0 no 0.045 0 0
1 38 ASN QD 29 no 100.0 90.8 0.327 0.360 0.033 3 0 no 0.301 0 0
1 39 GLY QA 28 no 100.0 100.0 0.332 0.332 0.000 3 0 no 0.000 0 0
1 40 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 41 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 10 no 100.0 99.9 3.283 3.287 0.004 10 3 no 0.094 0 0
1 43 PRO QD 14 no 100.0 99.4 0.340 0.342 0.002 9 3 no 0.090 0 0
1 45 PRO QB 42 no 100.0 99.9 0.972 0.974 0.001 1 0 no 0.141 0 0
1 45 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 20 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.424 0 0
1 51 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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