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 |
|
|
590765 |
2mrz   |
25099 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mrz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 89.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 474.498
_Stereo_assign_list.Total_e_high_states 589.014
_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 DT Q2' 8 no 100.0 27.8 10.489 37.780 27.291 9 4 yes 3.190 50 50
1 1 DT Q5' 28 no 50.0 58.5 0.145 0.249 0.103 1 0 no 0.542 0 1
1 2 DC Q2' 16 no 100.0 13.6 2.969 21.802 18.833 5 4 yes 2.304 29 50
1 2 DC Q4 2 no 100.0 16.4 16.361 99.681 83.319 15 6 yes 3.594 140 141
1 3 DC Q4 6 yes 100.0 15.9 6.048 37.946 31.898 11 5 yes 2.481 90 92
1 4 DT Q2' 26 no 100.0 89.9 2.217 2.467 0.250 2 0 yes 0.528 0 5
1 5 DT Q2' 18 no 100.0 55.2 10.665 19.339 8.673 4 0 yes 2.621 23 31
1 7 DT Q2' 10 no 100.0 22.9 1.305 5.700 4.395 8 4 yes 1.346 10 31
1 8 DC Q2' 12 no 50.0 1.3 0.131 10.078 9.947 6 4 yes 2.383 30 39
1 8 DC Q4 15 no 100.0 14.7 2.458 16.730 14.272 5 4 yes 2.799 10 30
1 9 DC Q2' 25 no 100.0 35.0 0.414 1.183 0.769 2 0 yes 0.982 0 14
1 9 DC Q4 5 no 100.0 10.6 4.174 39.345 35.171 11 5 yes 3.044 69 85
1 10 DA Q2' 24 no 100.0 10.4 0.103 0.997 0.894 2 0 yes 0.992 0 10
1 10 DA Q6 23 no 0.0 0.0 0.000 1.725 1.725 2 0 yes 1.220 5 20
2 1 DT Q2' 7 no 100.0 27.9 10.749 38.578 27.830 9 4 yes 3.208 50 50
2 1 DT Q5' 27 no 60.0 64.7 0.187 0.290 0.102 1 0 no 0.524 0 1
2 2 DC Q2' 14 no 100.0 13.3 2.965 22.347 19.382 5 4 yes 2.298 27 50
2 2 DC Q4 1 no 100.0 16.5 16.376 99.424 83.048 15 6 yes 3.620 138 140
2 3 DC Q4 4 yes 100.0 15.6 5.859 37.597 31.738 11 5 yes 2.486 89 91
2 4 DT Q2' 22 no 100.0 90.3 2.211 2.450 0.239 2 0 no 0.523 0 4
2 5 DT Q2' 17 no 100.0 58.3 10.714 18.389 7.675 4 0 yes 2.666 18 28
2 7 DT Q2' 9 no 100.0 22.5 1.297 5.768 4.471 8 4 yes 1.306 10 30
2 8 DC Q2' 11 no 50.0 0.2 0.015 10.296 10.280 6 4 yes 2.443 30 40
2 8 DC Q4 13 no 100.0 14.3 2.291 16.024 13.733 5 4 yes 2.800 10 28
2 9 DC Q2' 21 no 90.0 32.7 0.306 0.935 0.629 2 0 yes 0.858 0 14
2 9 DC Q4 3 no 100.0 10.2 3.965 38.858 34.893 11 5 yes 3.052 69 84
2 10 DA Q2' 20 no 100.0 10.4 0.099 0.956 0.857 2 0 yes 0.995 0 10
2 10 DA Q6 19 no 100.0 0.0 0.000 2.082 2.082 2 0 yes 1.443 7 20
stop_
save_
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