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 |
|
|
647079 |
6k84   |
36263 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k84
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 8.9
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.218
_Stereo_assign_list.Total_e_high_states 20.750
_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 7 yes 100.0 100.0 0.259 0.259 0.000 13 3 no 0.000 0 0
1 1 G Q5' 8 no 100.0 72.2 0.026 0.035 0.010 12 0 no 0.237 0 0
1 2 G Q2 41 no 10.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 2 G Q5' 2 no 100.0 54.6 3.638 6.666 3.028 18 0 yes 2.012 10 10
1 3 A Q5' 15 no 30.0 67.4 0.502 0.745 0.243 9 0 no 0.532 0 3
1 3 A Q6 16 no 40.0 32.0 0.006 0.019 0.013 9 3 no 0.158 0 0
1 4 G Q2 36 no 90.0 100.0 0.117 0.117 0.000 4 0 no 0.000 0 0
1 4 G Q5' 18 no 100.0 36.2 0.876 2.421 1.545 8 0 yes 1.326 6 17
1 5 G Q2 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 G Q5' 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 A Q5' 14 no 50.0 56.6 0.062 0.109 0.047 9 0 no 0.378 0 0
1 7 G Q2 9 no 100.0 95.3 0.464 0.487 0.023 11 2 no 0.204 0 0
1 7 G Q5' 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 G Q2 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 G Q5' 4 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 9 A Q5' 23 yes 90.0 12.0 0.145 1.208 1.063 7 0 yes 1.212 7 10
1 9 A Q6 37 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 10 G Q2 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 G Q5' 27 yes 100.0 71.0 0.111 0.157 0.045 6 0 no 0.445 0 0
1 11 G Q2 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 G Q5' 1 no 100.0 48.8 0.126 0.257 0.132 18 0 no 0.300 0 0
1 12 A Q5' 10 no 90.0 0.6 0.023 3.652 3.629 10 0 yes 1.402 20 20
1 13 A Q5' 6 no 100.0 87.7 0.008 0.009 0.001 13 0 no 0.197 0 0
1 14 G Q2 12 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 14 G Q5' 13 no 50.0 100.0 0.026 0.026 0.000 9 0 no 0.000 0 0
1 15 G Q2 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 G Q5' 3 no 100.0 99.3 0.434 0.437 0.003 16 0 no 0.128 0 0
1 16 A Q5' 17 no 100.0 58.7 0.052 0.088 0.036 8 0 no 0.253 0 0
1 16 A Q6 20 no 100.0 100.0 0.003 0.003 0.000 8 3 no 0.109 0 0
1 17 G Q2 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 G Q5' 33 no 100.0 16.4 0.268 1.630 1.362 4 0 yes 1.455 5 15
1 18 G Q2 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 G Q5' 22 yes 100.0 98.6 0.273 0.276 0.004 7 0 no 0.195 0 0
1 19 A Q5' 21 no 30.0 31.6 0.013 0.041 0.028 7 0 no 0.347 0 0
1 20 G Q2 11 no 100.0 100.0 0.173 0.173 0.000 10 2 no 0.000 0 0
1 20 G Q5' 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 G Q2 31 no 100.0 100.0 0.145 0.145 0.000 5 0 no 0.000 0 0
1 21 G Q5' 5 no 70.0 44.7 0.021 0.047 0.026 15 1 no 0.376 0 0
1 22 A Q5' 19 no 100.0 100.0 0.031 0.031 0.000 8 2 no 0.376 0 0
1 22 A Q6 32 no 10.0 72.0 0.063 0.087 0.024 5 2 no 0.189 0 0
1 23 G Q2 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 G Q5' 24 no 20.0 89.5 0.001 0.001 0.000 7 1 no 0.027 0 0
1 24 G Q2 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 G Q5' 25 no 100.0 27.2 0.328 1.206 0.878 6 0 yes 1.191 6 6
1 25 A Q5' 30 no 90.0 81.3 0.335 0.412 0.077 5 0 no 0.496 0 0
stop_
save_
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