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 |
|
|
583566 |
2mfj   |
19552 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mfj
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 0.306
_Stereo_assign_list.Total_e_high_states 171.537
_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 4 LEU QB 22 no 100.0 98.9 1.534 1.552 0.018 11 4 no 0.245 0 0
1 4 LEU QD 21 no 100.0 99.9 4.590 4.595 0.005 12 4 no 0.107 0 0
1 5 ASP QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 6 PHE QB 31 no 100.0 99.9 0.859 0.861 0.001 5 0 no 0.119 0 0
1 9 CYS QB 4 no 100.0 100.0 5.380 5.381 0.001 30 6 no 0.096 0 0
1 12 MET QB 19 no 100.0 99.9 4.793 4.797 0.003 13 4 no 0.104 0 0
1 12 MET QG 13 no 100.0 100.0 4.016 4.018 0.002 16 3 no 0.075 0 0
1 13 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASP QB 5 no 100.0 99.7 7.149 7.168 0.019 27 6 no 0.195 0 0
1 15 GLY QA 27 no 100.0 100.0 0.470 0.470 0.000 8 0 no 0.017 0 0
1 17 LEU QD 14 no 100.0 99.8 2.168 2.172 0.004 15 1 no 0.106 0 0
1 18 GLY QA 7 no 100.0 99.7 4.280 4.292 0.012 26 9 no 0.134 0 0
1 20 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 2 no 100.0 100.0 40.585 40.603 0.018 38 6 no 0.155 0 0
1 23 GLN QB 12 no 100.0 99.7 3.557 3.569 0.012 16 2 no 0.138 0 0
1 23 GLN QE 30 no 100.0 100.0 2.409 2.409 0.000 6 2 no 0.072 0 0
1 27 ILE QG 16 no 100.0 99.4 2.868 2.886 0.018 14 1 no 0.176 0 0
1 31 LYS QG 9 no 100.0 99.8 5.292 5.304 0.012 18 0 no 0.218 0 0
1 32 PHE QB 11 no 100.0 99.7 6.061 6.081 0.020 17 4 no 0.163 0 0
1 33 GLN QE 23 no 100.0 100.0 7.349 7.350 0.001 10 3 no 0.071 0 0
1 33 GLN QG 18 no 100.0 99.9 3.574 3.578 0.004 14 3 no 0.096 0 0
1 34 ASN QB 15 no 100.0 99.7 3.716 3.726 0.011 15 2 no 0.221 0 0
1 34 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 CYS QB 3 no 100.0 99.9 9.703 9.711 0.008 30 5 no 0.138 0 0
1 36 GLY QA 25 no 100.0 99.8 0.706 0.708 0.002 9 2 no 0.144 0 0
1 38 GLY QA 10 no 100.0 99.9 10.403 10.418 0.015 17 2 no 0.196 0 0
1 40 CYS QB 6 no 100.0 99.9 8.362 8.372 0.010 27 11 no 0.133 0 0
1 41 GLU QB 8 no 100.0 99.8 3.293 3.298 0.005 23 5 no 0.206 0 0
1 42 ARG QB 29 no 100.0 99.1 0.422 0.425 0.004 6 1 no 0.096 0 0
1 42 ARG QG 17 no 100.0 99.8 3.570 3.579 0.008 14 2 no 0.143 0 0
1 45 GLY QA 24 no 100.0 99.1 3.485 3.517 0.032 9 2 no 0.240 0 0
1 49 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.082 0 0
1 50 VAL QG 1 no 100.0 99.9 17.059 17.080 0.021 47 7 no 0.196 0 0
1 51 CYS QB 20 no 100.0 99.0 3.577 3.615 0.037 12 3 no 0.226 0 0
1 54 CYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 60 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.100 0 0
1 61 TRP QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 63 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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