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 |
|
|
399467 |
1u64   |
6307 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u64
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 97.2
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 1263.579
_Stereo_assign_list.Total_e_high_states 1451.977
_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 DG Q2' 5 no 100.0 9.3 1.113 11.941 10.828 8 0 yes 1.481 40 64
1 1 DG Q2 36 yes 100.0 40.1 5.549 13.821 8.273 1 0 yes 3.172 8 8
1 2 DG Q2' 25 no 100.0 48.4 8.308 17.156 8.848 4 0 yes 2.732 13 24
1 2 DG Q2 33 no 75.0 9.0 0.899 9.973 9.074 2 0 yes 3.036 16 16
1 3 DG Q2' 20 no 100.0 50.8 8.928 17.586 8.658 6 0 yes 1.814 24 48
1 3 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 DT Q2' 19 no 100.0 14.0 1.110 7.956 6.846 6 0 yes 1.381 24 40
1 5 DT Q2' 18 no 100.0 35.1 4.364 12.418 8.054 6 0 yes 1.870 24 40
1 6 DT Q2' 4 no 100.0 17.7 2.327 13.121 10.795 8 0 yes 2.171 34 55
1 6 DT Q5' 32 yes 100.0 26.1 2.527 9.683 7.156 2 0 yes 2.397 16 16
1 7 DT Q2' 12 yes 100.0 0.7 0.154 20.957 20.804 7 0 yes 3.159 40 52
1 7 DT Q5' 28 no 87.5 7.4 1.079 14.504 13.426 3 0 yes 2.817 24 24
1 8 DG Q2' 24 no 100.0 1.5 0.377 24.340 23.962 4 0 yes 4.397 16 32
1 9 DG Q2' 11 no 100.0 4.9 0.952 19.261 18.308 7 0 yes 2.303 32 56
1 9 DG Q2 10 yes 100.0 7.1 31.468 441.779 410.311 7 0 yes 10.954 56 56
1 10 DG Q2' 2 no 100.0 0.2 0.322 164.843 164.522 10 0 yes 9.303 40 64
1 10 DG Q2 34 no 100.0 19.2 29.352 152.713 123.360 1 0 yes 11.184 8 8
1 11 DG Q2' 27 yes 100.0 49.4 2.866 5.800 2.934 3 0 yes 1.457 8 24
1 11 DG Q2 31 no 100.0 16.5 13.100 79.434 66.334 2 0 yes 7.713 16 16
2 1 DG Q2' 22 no 100.0 25.7 2.038 7.931 5.894 5 0 yes 1.715 16 32
2 1 DG Q2 23 yes 100.0 15.4 12.944 83.957 71.013 4 0 yes 5.913 24 27
2 2 DG Q2' 9 no 100.0 16.0 1.602 10.023 8.421 7 0 yes 2.223 16 40
2 2 DG Q2 26 yes 100.0 32.6 6.124 18.776 12.652 3 0 yes 2.486 24 24
2 3 DG Q2' 1 no 100.0 15.8 1.676 10.620 8.944 10 0 yes 1.820 31 58
2 4 DT Q2' 17 no 100.0 41.2 7.698 18.680 10.982 6 0 yes 1.933 32 43
2 5 DT Q2' 8 no 100.0 12.5 2.210 17.668 15.458 7 0 yes 2.577 40 56
2 5 DT Q5' 16 yes 87.5 11.7 1.495 12.817 11.322 6 0 yes 2.378 24 32
2 6 DT Q2' 3 yes 100.0 15.3 4.920 32.240 27.320 10 2 yes 3.066 56 67
2 6 DT Q5' 13 yes 100.0 30.4 11.723 38.562 26.839 7 2 yes 3.351 48 56
2 7 DT Q2' 15 no 100.0 32.3 2.548 7.888 5.340 6 0 yes 1.363 16 40
2 7 DT Q5' 30 no 100.0 62.9 2.546 4.050 1.504 2 0 yes 1.114 8 16
2 8 DG Q2' 14 yes 100.0 3.9 2.469 62.658 60.190 6 0 yes 5.686 31 48
2 9 DG Q2' 7 no 100.0 13.2 0.901 6.834 5.934 7 0 yes 1.752 16 40
2 9 DG Q2 29 no 100.0 19.2 10.895 56.691 45.796 2 0 yes 6.360 16 16
2 10 DG Q2' 6 no 100.0 8.8 1.253 14.291 13.038 7 0 yes 2.533 31 48
2 11 DG Q2' 21 yes 100.0 5.1 0.562 11.003 10.441 5 0 yes 2.087 24 33
stop_
save_
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