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 |
|
|
563324 |
2m11   |
18835 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m11
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 22.2
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 37.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 39.165
_Stereo_assign_list.Total_e_high_states 109.217
_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 DC Q2' 5 no 100.0 36.1 3.213 8.890 5.677 6 0 yes 1.739 20 30
1 1 DC Q4 27 no 100.0 99.3 3.129 3.150 0.021 1 0 no 0.218 0 0
1 2 DG Q2' 3 no 100.0 69.4 5.661 8.152 2.491 8 1 yes 0.973 0 38
1 2 DG Q2 26 no 100.0 99.8 3.200 3.207 0.007 1 0 no 0.135 0 0
1 3 DC Q2' 2 no 90.0 5.3 0.509 9.656 9.147 8 1 yes 1.846 40 60
1 3 DC Q4 25 no 100.0 99.6 3.120 3.132 0.012 1 0 no 0.162 0 0
1 4 DG Q2' 9 no 100.0 51.5 2.597 5.042 2.445 3 0 yes 1.514 10 20
1 5 DA Q2' 8 yes 100.0 53.0 1.885 3.558 1.673 3 0 yes 1.296 10 10
1 5 DA Q6 24 no 100.0 99.8 2.846 2.851 0.005 1 0 no 0.125 0 0
1 6 DA Q2' 10 yes 100.0 63.4 1.037 1.635 0.598 2 0 yes 0.829 0 10
1 6 DA Q6 23 no 100.0 99.7 2.910 2.920 0.010 1 0 no 0.147 0 0
1 7 DT Q2' 4 yes 100.0 9.9 0.303 3.049 2.746 6 0 yes 1.598 10 19
1 8 DT Q2' 7 yes 100.0 77.6 1.802 2.322 0.520 4 0 yes 0.729 0 10
1 10 DG Q2' 1 no 100.0 23.8 1.442 6.049 4.607 8 0 yes 1.447 10 40
1 10 DG Q2 22 no 100.0 99.7 3.117 3.125 0.009 1 0 no 0.134 0 0
1 11 DC Q2' 6 yes 100.0 18.9 2.119 11.196 9.077 5 0 yes 2.880 10 20
1 11 DC Q4 21 no 100.0 99.7 3.141 3.150 0.009 1 0 no 0.159 0 0
1 12 DG Q2' 20 yes 100.0 96.9 0.240 0.248 0.008 1 0 no 0.127 0 0
1 12 DG Q2 19 no 100.0 99.6 3.109 3.121 0.012 1 0 no 0.143 0 0
2 1 DC Q4 18 no 100.0 99.2 3.218 3.243 0.025 1 0 no 0.209 0 0
2 2 DG Q2 17 no 100.0 99.7 3.243 3.254 0.011 1 0 no 0.172 0 0
2 3 DC Q4 16 no 100.0 99.7 3.032 3.041 0.009 1 0 no 0.134 0 0
2 5 DA Q6 15 no 100.0 99.8 2.856 2.862 0.005 1 0 no 0.110 0 0
2 6 DA Q6 14 no 100.0 99.7 2.901 2.909 0.009 1 0 no 0.143 0 0
2 10 DG Q2 13 no 100.0 99.8 3.051 3.058 0.007 1 0 no 0.117 0 0
2 11 DC Q4 12 no 100.0 99.6 3.239 3.252 0.013 1 0 no 0.181 0 0
2 12 DG Q2 11 no 100.0 99.6 3.134 3.147 0.013 1 0 no 0.191 0 0
stop_
save_
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