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 |
|
|
450599 |
2rmo   |
11026 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rmo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.018
_Stereo_assign_list.Total_e_high_states 156.603
_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 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 25 no 100.0 100.0 2.051 2.051 0.000 9 2 no 0.000 0 0
1 8 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.102 0 0
1 10 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 18 no 100.0 100.0 1.304 1.304 0.000 11 2 no 0.013 0 0
1 12 LEU QD 9 no 100.0 100.0 7.760 7.760 0.000 16 2 no 0.010 0 0
1 13 TYR QB 29 no 100.0 100.0 1.010 1.010 0.000 6 0 no 0.017 0 0
1 14 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 15 TYR QB 16 no 100.0 99.9 2.841 2.845 0.004 13 2 no 0.151 0 0
1 17 GLU QB 7 no 100.0 100.0 3.420 3.420 0.000 17 3 no 0.010 0 0
1 19 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QG 35 no 100.0 100.0 1.098 1.098 0.000 4 0 no 0.000 0 0
1 21 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QB 5 no 100.0 100.0 4.863 4.864 0.000 21 3 no 0.038 0 0
1 23 VAL QG 1 no 100.0 100.0 18.306 18.306 0.000 39 6 no 0.024 0 0
1 25 MET QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 29 ASP QB 12 no 100.0 100.0 0.528 0.528 0.000 14 0 no 0.046 0 0
1 30 ILE QG 20 no 100.0 100.0 0.509 0.509 0.000 10 0 no 0.028 0 0
1 31 LEU QB 14 no 100.0 100.0 1.943 1.943 0.000 14 4 no 0.080 0 0
1 33 LEU QD 3 no 100.0 100.0 5.999 6.001 0.001 30 7 no 0.071 0 0
1 34 LEU QB 13 no 100.0 100.0 5.603 5.603 0.000 14 3 no 0.030 0 0
1 34 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QB 19 no 100.0 100.0 4.730 4.730 0.000 11 3 no 0.023 0 0
1 35 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 36 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 38 ASN QD 22 no 100.0 100.0 1.420 1.420 0.000 10 1 no 0.003 0 0
1 40 ASP QB 21 no 100.0 100.0 2.037 2.037 0.000 10 1 no 0.010 0 0
1 41 TRP QB 15 no 100.0 100.0 0.646 0.646 0.000 13 1 no 0.011 0 0
1 42 TRP QB 8 no 100.0 100.0 3.059 3.059 0.000 17 8 no 0.013 0 0
1 44 VAL QG 2 no 100.0 100.0 35.773 35.773 0.000 34 11 no 0.012 0 0
1 47 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 51 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 58 GLN QE 24 no 100.0 100.0 0.910 0.910 0.000 10 3 no 0.004 0 0
1 58 GLN QG 11 no 100.0 100.0 0.820 0.820 0.000 15 2 no 0.010 0 0
1 60 PHE QB 17 no 100.0 100.0 7.301 7.301 0.000 12 1 no 0.017 0 0
1 61 VAL QG 4 no 100.0 100.0 33.892 33.895 0.003 30 11 no 0.179 0 0
1 62 PRO QB 28 no 100.0 99.0 0.473 0.478 0.005 8 1 no 0.097 0 0
1 62 PRO QD 6 no 100.0 100.0 4.461 4.461 0.000 19 5 no 0.073 0 0
1 65 TYR QB 10 no 100.0 100.0 3.827 3.828 0.000 15 2 no 0.047 0 0
1 67 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
stop_
save_
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