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 |
|
|
645892 |
6suu   |
34431 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6suu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 24.4
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 22.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 15.539
_Stereo_assign_list.Total_e_high_states 42.857
_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 DA Q2' 12 no 100.0 56.6 0.674 1.191 0.517 12 0 no 0.726 0 4
1 2 DG Q2' 8 yes 100.0 79.0 1.739 2.202 0.463 15 0 yes 0.744 0 5
1 3 DG Q2' 14 yes 100.0 63.3 0.650 1.027 0.377 11 0 no 0.569 0 4
1 3 DG Q5' 20 no 70.0 6.8 0.053 0.779 0.726 10 0 no 0.806 0 5
1 4 DG Q2' 19 no 100.0 57.4 0.196 0.342 0.146 10 0 no 0.511 0 1
1 5 DC Q2' 33 no 100.0 12.3 0.085 0.693 0.608 6 0 yes 0.760 0 16
1 6 DG Q2' 18 no 100.0 65.5 0.508 0.776 0.268 10 0 no 0.436 0 0
1 7 DG Q2' 10 no 100.0 83.0 0.891 1.072 0.182 13 0 no 0.419 0 0
1 8 DT Q2' 32 no 40.0 16.1 0.044 0.272 0.228 6 0 no 0.504 0 1
1 9 DT Q2' 13 yes 90.0 33.5 0.290 0.864 0.574 11 0 no 0.881 0 7
1 10 DT Q2' 21 no 90.0 29.2 0.047 0.162 0.114 10 1 no 0.331 0 0
1 10 DT Q5' 34 yes 100.0 44.8 0.100 0.224 0.124 6 1 no 0.413 0 0
1 11 DG Q2' 17 no 90.0 10.5 0.043 0.411 0.368 10 0 no 0.566 0 3
1 12 DG Q2' 25 no 100.0 79.7 0.974 1.222 0.248 8 2 no 0.474 0 0
1 13 DG Q2' 39 no 100.0 97.6 0.252 0.258 0.006 4 0 no 0.192 0 0
1 13 DG Q5' 3 no 100.0 48.1 0.538 1.120 0.582 19 2 no 0.532 0 2
1 14 DA Q2' 31 yes 100.0 90.3 0.147 0.162 0.016 6 0 no 0.232 0 0
1 15 DA Q2' 16 no 60.0 30.7 0.198 0.644 0.446 10 0 no 0.971 0 4
1 16 DG Q5' 26 no 30.0 52.9 0.015 0.029 0.014 7 0 no 0.227 0 0
1 17 DA Q2' 30 no 90.0 25.5 0.137 0.538 0.401 6 0 yes 0.628 0 5
1 17 DA Q5' 38 no 90.0 72.3 0.012 0.017 0.005 4 0 no 0.188 0 0
1 19 DG Q2' 29 no 90.0 85.1 0.444 0.522 0.078 6 0 no 0.497 0 0
1 19 DG Q5' 37 no 100.0 97.1 1.911 1.968 0.058 4 0 no 0.324 0 0
1 20 DG Q5' 24 no 100.0 75.4 0.419 0.555 0.136 9 0 no 0.454 0 0
1 21 DA Q2' 35 no 50.0 23.1 0.051 0.223 0.172 5 1 no 0.553 0 2
1 21 DA Q5' 40 no 90.0 88.5 0.236 0.267 0.031 3 1 no 0.234 0 0
1 22 DA Q2' 36 no 90.0 73.1 0.024 0.033 0.009 4 0 no 0.258 0 0
1 23 DG Q5' 28 no 100.0 96.8 0.384 0.396 0.013 6 0 no 0.224 0 0
1 24 DA Q2' 23 no 100.0 92.8 0.590 0.636 0.046 9 0 no 0.258 0 0
1 24 DA Q5' 27 no 100.0 95.3 1.534 1.610 0.076 6 0 no 0.479 0 0
1 25 DG Q2' 11 yes 100.0 89.5 0.780 0.871 0.091 12 0 no 0.273 0 0
1 26 DG Q2' 15 yes 100.0 25.0 0.222 0.885 0.664 11 1 yes 0.640 0 8
1 27 DG Q2' 9 no 50.0 1.3 0.041 3.202 3.161 15 3 yes 1.574 10 24
1 28 DG Q2' 7 no 100.0 95.2 6.216 6.531 0.315 16 6 no 0.384 0 0
1 29 DG Q2' 2 yes 100.0 29.6 0.281 0.952 0.671 22 8 no 0.343 0 0
1 30 DA Q2' 6 no 90.0 26.2 0.310 1.183 0.873 17 6 yes 0.873 0 8
1 30 DA Q5' 1 yes 90.0 45.9 0.496 1.081 0.585 23 7 yes 0.875 0 12
1 31 DG Q2' 22 no 100.0 94.5 4.462 4.723 0.261 10 3 no 0.500 0 0
1 31 DG Q5' 5 no 80.0 10.2 0.086 0.847 0.760 18 4 yes 0.825 0 10
1 32 DG Q2' 4 yes 100.0 52.3 1.234 2.362 1.128 19 3 yes 1.055 3 10
1 32 DG Q5' 41 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
stop_
save_
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