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 |
|
|
604810 |
5im8   |
30031 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5im8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 0.133
_Stereo_assign_list.Total_e_high_states 67.377
_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 5 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 HIS QB 25 no 100.0 100.0 0.324 0.324 0.000 6 0 no 0.000 0 0
1 9 PHE QB 6 no 100.0 0.1 0.000 0.000 0.000 8 0 no 0.028 0 0
1 10 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 10 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 22 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LEU QD 2 no 20.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 32 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 9 no 50.0 100.0 0.026 0.026 0.000 7 0 no 0.000 0 0
1 33 GLU QG 17 no 70.0 99.9 0.154 0.154 0.000 6 0 no 0.040 0 0
1 34 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LEU QD 8 no 25.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 40 PHE QB 7 no 70.0 99.5 0.026 0.026 0.000 7 0 no 0.031 0 0
1 40 PHE QD 44 no 100.0 100.0 5.698 5.698 0.000 1 1 no 0.000 0 0
1 40 PHE QE 43 no 100.0 100.0 17.674 17.674 0.000 1 1 no 0.050 0 0
1 41 ASP QB 4 no 100.0 22.8 0.000 0.001 0.001 8 0 no 0.102 0 0
1 43 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PHE QD 38 no 100.0 100.0 4.762 4.762 0.001 2 2 no 0.046 0 0
1 43 PHE QE 37 no 100.0 100.0 12.970 12.971 0.000 2 2 no 0.050 0 0
1 45 LEU QD 13 no 100.0 100.0 0.053 0.053 0.000 6 0 no 0.000 0 0
1 46 ASP QB 29 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 47 PHE QB 1 no 100.0 23.8 0.003 0.014 0.011 10 0 no 0.129 0 0
1 47 PHE QD 33 no 100.0 100.0 15.103 15.104 0.001 3 1 no 0.046 0 0
1 47 PHE QE 42 no 100.0 100.0 6.001 6.001 0.000 1 1 no 0.000 0 0
1 48 SER QB 3 no 95.0 99.8 0.164 0.164 0.000 8 0 no 0.091 0 0
1 50 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QB 35 no 100.0 0.0 0.000 0.104 0.104 2 0 no 0.416 0 0
1 51 LYS QE 31 no 100.0 99.8 3.053 3.059 0.007 4 3 no 0.176 0 0
1 52 LYS QB 41 no 20.0 91.8 0.035 0.038 0.003 1 1 no 0.176 0 0
1 52 LYS QD 40 no 90.0 99.8 1.104 1.106 0.002 1 1 no 0.175 0 0
1 52 LYS QG 39 no 40.0 92.1 0.019 0.020 0.002 1 1 no 0.100 0 0
1 53 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0
1 54 LEU QD 26 no 60.0 100.0 0.073 0.073 0.000 5 0 no 0.000 0 0
1 55 GLU QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
stop_
save_
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