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 |
|
|
651766 |
6sow   |
34430 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sow
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 0.248
_Stereo_assign_list.Total_e_high_states 182.180
_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 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 22 no 100.0 100.0 0.802 0.802 0.000 12 2 no 0.039 0 0
1 6 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.093 0 0
1 7 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 45 no 100.0 100.0 2.294 2.294 0.000 5 0 no 0.037 0 0
1 9 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.051 0 0
1 9 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 9 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0
1 14 TYR QB 42 no 100.0 100.0 2.483 2.483 0.000 6 0 no 0.007 0 0
1 15 GLU QB 10 no 100.0 99.9 7.052 7.059 0.007 17 4 no 0.125 0 0
1 15 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 16 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 12 no 100.0 100.0 5.232 5.232 0.001 15 4 no 0.046 0 0
1 17 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 19 LEU QB 13 no 100.0 100.0 4.445 4.445 0.000 15 9 no 0.024 0 0
1 19 LEU QD 2 no 100.0 100.0 24.981 24.981 0.000 36 19 no 0.019 0 0
1 20 PRO QD 19 no 100.0 100.0 3.296 3.296 0.000 13 8 no 0.011 0 0
1 20 PRO QG 46 no 100.0 100.0 1.616 1.616 0.000 5 4 no 0.001 0 0
1 21 ASN QD 8 no 100.0 99.8 1.740 1.743 0.003 18 6 no 0.090 0 0
1 22 LEU QB 27 no 100.0 99.6 1.237 1.242 0.005 11 6 no 0.076 0 0
1 22 LEU QD 1 no 100.0 100.0 30.869 30.877 0.008 46 17 no 0.110 0 0
1 25 GLU QB 31 no 100.0 99.0 1.552 1.568 0.016 10 3 no 0.228 0 0
1 26 GLN QB 5 no 100.0 98.8 3.015 3.052 0.037 21 11 no 0.228 0 0
1 26 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.008 0 0
1 26 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.037 0 0
1 27 ARG QB 25 no 100.0 99.8 1.664 1.668 0.004 11 2 no 0.108 0 0
1 27 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QG 24 no 100.0 99.9 2.187 2.188 0.001 11 0 no 0.077 0 0
1 28 ASN QD 44 no 100.0 99.8 0.761 0.762 0.001 6 2 no 0.057 0 0
1 31 ILE QG 7 no 100.0 98.6 1.011 1.026 0.014 19 0 no 0.113 0 0
1 32 GLN QE 29 no 100.0 99.2 2.953 2.978 0.025 10 2 no 0.249 0 0
1 33 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 21 no 100.0 99.8 3.368 3.374 0.006 12 2 no 0.126 0 0
1 34 LEU QD 28 no 0.0 0.0 0.000 0.006 0.006 10 2 no 0.126 0 0
1 35 LYS QB 20 no 100.0 100.0 2.855 2.856 0.001 12 2 no 0.056 0 0
1 35 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 35 LYS QG 35 no 100.0 99.9 2.006 2.009 0.003 8 0 no 0.079 0 0
1 36 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 37 ASP QB 26 no 100.0 99.8 2.309 2.313 0.004 11 5 no 0.157 0 0
1 38 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 38 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 40 VAL QG 4 no 100.0 100.0 23.978 23.980 0.002 28 12 no 0.061 0 0
1 41 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QB 30 no 100.0 100.0 4.358 4.359 0.001 10 3 no 0.056 0 0
1 42 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 43 GLU QB 33 no 100.0 99.9 0.679 0.679 0.000 9 3 no 0.056 0 0
1 43 GLU QG 18 no 100.0 99.9 1.964 1.965 0.002 13 4 no 0.101 0 0
1 44 ILE QG 15 no 100.0 100.0 0.513 0.513 0.000 14 3 no 0.033 0 0
1 45 LEU QB 34 no 100.0 100.0 0.924 0.924 0.000 8 0 no 0.036 0 0
1 45 LEU QD 17 no 0.0 0.0 0.000 0.005 0.005 14 8 no 0.077 0 0
1 49 LYS QB 23 no 100.0 99.9 4.139 4.142 0.003 11 0 no 0.076 0 0
1 49 LYS QG 32 no 100.0 96.3 1.198 1.244 0.046 10 4 no 0.782 0 2
1 50 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 9 no 100.0 99.9 5.654 5.657 0.003 17 4 no 0.111 0 0
1 51 LEU QD 3 no 100.0 100.0 18.527 18.533 0.006 30 11 no 0.096 0 0
1 52 ASN QB 11 no 100.0 100.0 4.591 4.591 0.000 17 10 no 0.021 0 0
1 52 ASN QD 14 no 100.0 99.8 2.734 2.740 0.006 15 10 no 0.109 0 0
1 55 GLN QB 16 no 100.0 99.9 1.056 1.058 0.001 14 4 no 0.083 0 0
1 55 GLN QE 6 no 100.0 98.7 1.888 1.913 0.025 20 8 no 0.216 0 0
1 55 GLN QG 36 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.073 0 0
1 57 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 57 PRO QD 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 57 PRO QG 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
stop_
save_
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