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 |
|
|
592303 |
2n3r   |
25655 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 21
_Stereo_assign_list.Total_e_low_states 0.008
_Stereo_assign_list.Total_e_high_states 24.091
_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 1 G Q2 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 G Q5' 42 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 2 C Q4 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 2 C Q5' 17 no 100.0 100.0 0.285 0.285 0.000 19 6 no 0.000 0 0
1 3 A Q5' 23 no 100.0 100.0 2.477 2.478 0.000 18 4 no 0.012 0 0
1 4 G Q2 83 no 90.5 100.0 0.084 0.084 0.000 2 0 no 0.019 0 0
1 4 G Q5' 29 no 4.8 100.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 5 C Q4 48 no 14.3 100.0 0.046 0.046 0.000 10 2 no 0.000 0 0
1 6 A Q5' 19 no 42.9 99.7 0.006 0.006 0.000 18 2 no 0.011 0 0
1 7 G Q2 82 no 61.9 100.0 0.089 0.089 0.000 2 0 no 0.008 0 0
1 8 G Q2 81 no 90.5 100.0 0.162 0.162 0.000 2 0 no 0.008 0 0
1 9 G Q2 80 no 57.1 100.0 0.074 0.074 0.000 2 0 no 0.000 0 0
1 10 A Q5' 28 no 100.0 100.0 0.587 0.587 0.000 16 3 no 0.000 0 0
1 10 A Q6 67 no 100.0 100.0 2.478 2.478 0.000 3 0 no 0.028 0 0
1 11 A Q5' 11 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.027 0 0
1 12 C Q4 57 no 100.0 100.0 0.333 0.333 0.000 6 0 no 0.000 0 0
1 12 C Q5' 34 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 14 C Q4 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 14 C Q5' 5 no 100.0 100.0 0.248 0.248 0.000 21 5 no 0.000 0 0
1 15 A Q5' 25 no 95.2 100.0 0.263 0.263 0.000 17 3 no 0.000 0 0
1 16 C Q4 50 no 28.6 100.0 0.042 0.042 0.000 8 0 no 0.000 0 0
1 16 C Q5' 8 no 100.0 100.0 0.816 0.816 0.000 21 6 no 0.000 0 0
1 17 G Q2 79 no 90.5 100.0 0.122 0.122 0.000 2 0 no 0.000 0 0
1 17 G Q5' 41 no 23.8 100.0 0.009 0.009 0.000 14 3 no 0.000 0 0
1 18 C Q4 78 no 100.0 100.0 0.152 0.152 0.000 2 0 no 0.000 0 0
1 18 C Q5' 7 no 100.0 100.0 0.529 0.529 0.000 21 6 no 0.000 0 0
1 19 U Q5' 2 no 100.0 100.0 1.077 1.077 0.000 22 5 no 0.000 0 0
1 20 U Q5' 9 no 100.0 100.0 1.560 1.560 0.000 20 4 no 0.018 0 0
1 21 G Q5' 33 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 22 C Q4 56 no 71.4 100.0 0.342 0.342 0.000 6 0 no 0.000 0 0
1 22 C Q5' 32 no 100.0 100.0 0.635 0.635 0.000 16 4 no 0.000 0 0
1 23 G Q2 77 no 38.1 99.9 0.008 0.008 0.000 2 0 no 0.012 0 0
1 23 G Q5' 16 no 100.0 100.0 0.247 0.247 0.000 19 5 no 0.000 0 0
1 25 A Q5' 26 no 71.4 100.0 0.016 0.016 0.000 17 4 no 0.000 0 0
1 25 A Q6 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 G Q2 76 no 90.5 100.0 0.175 0.175 0.000 2 0 no 0.017 0 0
1 26 G Q5' 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 27 A Q5' 10 no 100.0 100.0 0.932 0.932 0.000 20 6 no 0.002 0 0
1 28 G Q2 49 no 100.0 98.3 0.339 0.345 0.006 9 1 no 0.268 0 0
1 28 G Q5' 1 no 100.0 100.0 1.378 1.378 0.000 31 8 no 0.034 0 0
1 29 G Q2 75 no 95.2 100.0 0.401 0.401 0.000 2 0 no 0.019 0 0
1 29 G Q5' 18 no 100.0 100.0 0.792 0.792 0.000 19 7 no 0.000 0 0
1 30 C Q4 54 no 4.8 99.9 0.000 0.000 0.000 7 0 no 0.001 0 0
1 30 C Q5' 40 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 32 A Q5' 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.031 0 0
1 33 A Q5' 45 no 9.5 99.9 0.014 0.014 0.000 12 3 no 0.019 0 0
1 34 G Q2 74 no 61.9 100.0 0.118 0.118 0.000 2 0 no 0.000 0 0
1 34 G Q5' 20 no 100.0 100.0 1.549 1.549 0.000 18 3 no 0.019 0 0
1 36 G Q2 73 no 19.0 100.0 0.024 0.024 0.000 2 0 no 0.000 0 0
1 36 G Q5' 43 no 100.0 100.0 0.243 0.243 0.000 13 2 no 0.000 0 0
1 37 C Q4 64 no 85.7 100.0 0.101 0.101 0.000 4 0 no 0.010 0 0
1 37 C Q5' 15 no 100.0 100.0 0.182 0.182 0.000 19 5 no 0.000 0 0
1 38 U Q5' 22 no 100.0 100.0 0.353 0.353 0.000 18 4 no 0.000 0 0
1 39 U Q5' 4 no 14.3 98.7 0.001 0.001 0.000 21 5 no 0.008 0 0
1 40 C Q4 66 no 100.0 99.9 0.202 0.202 0.000 3 0 no 0.021 0 0
1 40 C Q5' 14 no 61.9 99.7 0.126 0.126 0.000 19 4 no 0.033 0 0
1 41 G Q5' 3 no 100.0 100.0 1.723 1.723 0.000 21 4 no 0.031 0 0
1 42 G Q2 72 no 14.3 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 43 C Q4 65 no 4.8 64.0 0.000 0.000 0.000 3 0 no 0.021 0 0
1 44 A Q5' 21 no 81.0 100.0 0.118 0.118 0.000 18 4 no 0.000 0 0
1 45 C Q4 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 C Q5' 30 no 100.0 100.0 1.154 1.154 0.000 16 4 no 0.010 0 0
1 46 A Q5' 37 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 47 G Q2 71 no 81.0 100.0 0.209 0.209 0.000 2 0 no 0.014 0 0
1 47 G Q5' 47 no 81.0 100.0 0.021 0.021 0.000 11 2 no 0.000 0 0
1 48 C Q4 53 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 48 C Q5' 24 no 100.0 100.0 0.164 0.164 0.000 17 3 no 0.000 0 0
1 49 A Q5' 12 no 100.0 100.0 0.184 0.184 0.000 19 2 no 0.020 0 0
1 50 C Q5' 13 no 90.5 99.9 0.077 0.077 0.000 19 4 no 0.033 0 0
1 51 A Q5' 39 no 28.6 100.0 0.031 0.031 0.000 14 3 no 0.000 0 0
1 52 A Q5' 6 no 47.6 100.0 0.026 0.026 0.000 21 6 no 0.000 0 0
1 53 G Q2 58 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 53 G Q5' 38 no 4.8 100.0 0.001 0.001 0.000 14 3 no 0.000 0 0
1 54 C Q4 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 54 C Q5' 36 no 100.0 99.9 0.162 0.162 0.000 14 2 no 0.055 0 0
1 55 C Q4 52 no 4.8 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 56 C Q4 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 G Q2 70 no 47.6 100.0 0.087 0.087 0.000 2 0 no 0.022 0 0
1 57 G Q5' 35 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 58 C Q4 51 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 58 C Q5' 46 no 100.0 100.0 0.157 0.157 0.000 11 1 no 0.000 0 0
1 60 G Q2 69 no 90.5 100.0 0.248 0.248 0.000 2 0 no 0.008 0 0
1 60 G Q5' 27 no 95.2 100.0 0.098 0.098 0.000 16 3 no 0.000 0 0
1 61 C Q4 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 G Q5' 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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