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 |
|
|
575388 |
2md9   |
19479 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2md9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 0.198
_Stereo_assign_list.Total_e_high_states 93.207
_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 2 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 6 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 7 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QG 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 12 ASN QB 37 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.072 0 0
1 14 VAL QG 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 15 GLU QB 20 no 100.0 100.0 2.503 2.505 0.001 8 0 no 0.058 0 0
1 15 GLU QG 19 no 100.0 99.7 2.114 2.121 0.007 8 0 no 0.077 0 0
1 17 LYS QB 53 no 100.0 99.9 1.260 1.262 0.001 4 0 no 0.056 0 0
1 17 LYS QE 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.069 0 0
1 17 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 42 no 100.0 99.7 1.064 1.067 0.003 5 0 no 0.064 0 0
1 18 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 21 ILE QG 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 22 TRP QB 18 no 100.0 100.0 7.560 7.561 0.001 8 0 no 0.060 0 0
1 23 GLU QB 41 no 100.0 100.0 3.917 3.919 0.002 5 0 no 0.063 0 0
1 23 GLU QG 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0
1 25 VAL QG 34 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.102 0 0
1 26 LEU QB 33 no 100.0 100.0 1.232 1.232 0.000 6 0 no 0.038 0 0
1 26 LEU QD 3 no 100.0 0.0 0.000 0.005 0.005 14 0 no 0.087 0 0
1 28 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 40 no 100.0 100.0 0.795 0.796 0.000 5 0 no 0.042 0 0
1 31 ILE QG 39 no 100.0 100.0 2.749 2.750 0.001 5 0 no 0.052 0 0
1 32 GLY QA 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 34 LEU QD 17 no 100.0 99.7 1.483 1.488 0.005 8 0 no 0.087 0 0
1 35 ASP QB 52 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.083 0 0
1 37 PHE QB 4 no 100.0 99.9 4.762 4.766 0.005 13 0 no 0.067 0 0
1 38 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ILE QG 31 no 100.0 100.0 5.689 5.691 0.002 6 0 no 0.065 0 0
1 42 GLY QA 15 no 100.0 99.9 1.553 1.555 0.002 8 0 no 0.062 0 0
1 43 HIS QB 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 45 LEU QB 30 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0
1 45 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 46 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 46 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 48 MET QG 29 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.068 0 0
1 50 VAL QG 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 53 GLN QB 24 no 100.0 99.7 1.447 1.452 0.005 7 0 no 0.068 0 0
1 53 GLN QG 28 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.076 0 0
1 54 VAL QG 27 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 55 HIS QB 7 no 100.0 99.7 1.948 1.953 0.005 11 0 no 0.065 0 0
1 56 ARG QG 13 no 100.0 99.8 4.346 4.354 0.008 8 0 no 0.072 0 0
1 57 GLU QB 8 no 100.0 99.9 2.856 2.859 0.003 10 0 no 0.059 0 0
1 58 TYR QB 23 no 100.0 99.9 2.624 2.627 0.003 7 0 no 0.063 0 0
1 59 GLN QB 65 no 100.0 99.7 1.541 1.547 0.005 2 0 no 0.070 0 0
1 59 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 61 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 62 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 62 LEU QD 26 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.108 0 0
1 63 PRO QB 56 no 100.0 99.9 2.216 2.219 0.002 3 0 no 0.060 0 0
1 63 PRO QD 22 no 100.0 99.9 3.656 3.661 0.005 7 0 no 0.070 0 0
1 64 LEU QB 47 no 100.0 99.8 2.279 2.282 0.003 4 0 no 0.078 0 0
1 64 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 65 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.042 0 0
1 66 VAL QG 2 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.072 0 0
1 67 LEU QB 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.061 0 0
1 67 LEU QD 6 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.084 0 0
1 68 PHE QB 25 no 100.0 99.9 5.647 5.655 0.007 6 0 no 0.075 0 0
1 70 GLN QG 59 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.067 0 0
1 71 PRO QB 12 no 100.0 99.8 0.836 0.838 0.001 8 0 no 0.062 0 0
1 71 PRO QD 38 no 100.0 100.0 1.489 1.489 0.000 5 0 no 0.000 0 0
1 71 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ILE QG 10 no 100.0 99.8 1.719 1.722 0.003 9 0 no 0.062 0 0
1 74 LYS QB 44 no 100.0 99.8 0.598 0.599 0.001 4 0 no 0.065 0 0
1 74 LYS QG 58 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.074 0 0
1 76 LEU QB 9 no 100.0 100.0 4.370 4.371 0.001 9 0 no 0.058 0 0
1 76 LEU QD 5 no 100.0 99.7 6.059 6.078 0.019 12 0 no 0.094 0 0
1 78 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 79 TYR QB 21 no 100.0 99.8 1.053 1.055 0.002 7 0 no 0.059 0 0
1 80 VAL QG 1 no 100.0 99.9 11.642 11.655 0.013 15 0 no 0.099 0 0
1 83 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 83 ARG QD 11 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.071 0 0
stop_
save_
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