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 |
|
|
423388 |
2f8u   |
6975 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2f8u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.315
_Stereo_assign_list.Total_e_high_states 29.313
_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' 14 no 100.0 100.0 0.375 0.375 0.000 7 0 no 0.006 0 0
1 2 DG Q2' 13 no 100.0 98.7 0.566 0.573 0.008 7 0 no 0.103 0 0
1 2 DG Q2 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 2 DG Q5' 24 no 100.0 100.0 1.021 1.021 0.000 5 0 no 0.000 0 0
1 3 DG Q2' 21 no 100.0 99.1 1.291 1.303 0.012 6 0 no 0.142 0 0
1 3 DG Q5' 20 no 100.0 98.5 0.159 0.162 0.002 6 0 no 0.126 0 0
1 4 DC Q2' 2 no 100.0 99.8 0.547 0.549 0.001 10 0 no 0.041 0 0
1 4 DC Q5' 43 yes 100.0 99.9 0.259 0.260 0.000 2 0 no 0.040 0 0
1 5 DG Q2' 12 no 100.0 100.0 1.805 1.806 0.001 7 0 no 0.046 0 0
1 5 DG Q5' 30 no 100.0 96.3 0.115 0.119 0.004 4 0 no 0.076 0 0
1 6 DC Q2' 19 no 100.0 99.9 1.680 1.682 0.002 6 0 no 0.095 0 0
1 6 DC Q5' 23 no 60.0 31.2 0.051 0.164 0.113 5 0 no 0.803 0 2
1 7 DG Q2' 7 no 100.0 88.6 0.073 0.082 0.009 8 0 no 0.183 0 0
1 7 DG Q2 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 DG Q5' 45 no 100.0 99.2 0.458 0.461 0.004 1 0 no 0.115 0 0
1 8 DG Q2' 18 no 100.0 96.4 0.175 0.182 0.007 6 0 no 0.131 0 0
1 8 DG Q2 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DG Q5' 38 no 30.0 98.5 0.212 0.216 0.003 3 0 no 0.078 0 0
1 9 DG Q2' 6 no 100.0 100.0 1.344 1.344 0.000 8 0 no 0.042 0 0
1 9 DG Q5' 41 no 80.0 99.3 0.501 0.505 0.004 2 0 no 0.136 0 0
1 10 DA Q2' 29 no 100.0 100.0 1.072 1.072 0.000 4 0 no 0.035 0 0
1 10 DA Q5' 37 no 20.0 47.6 0.001 0.001 0.001 3 0 no 0.066 0 0
1 10 DA Q6 44 yes 100.0 100.0 0.397 0.397 0.000 1 0 no 0.000 0 0
1 11 DG Q2' 22 no 100.0 100.0 1.830 1.830 0.000 5 0 no 0.035 0 0
1 11 DG Q5' 36 no 90.0 98.1 0.395 0.403 0.008 3 0 no 0.144 0 0
1 12 DG Q2' 28 no 100.0 100.0 1.695 1.695 0.000 4 0 no 0.029 0 0
1 13 DA Q2' 11 no 80.0 55.7 0.009 0.016 0.007 7 0 no 0.256 0 0
1 13 DA Q5' 40 no 90.0 99.1 0.519 0.524 0.005 2 0 no 0.078 0 0
1 14 DA Q2' 5 no 100.0 97.6 0.653 0.669 0.016 8 0 no 0.374 0 0
1 14 DA Q5' 27 no 30.0 19.4 0.000 0.002 0.001 4 0 no 0.081 0 0
1 15 DT Q2' 10 no 100.0 99.8 0.103 0.103 0.000 7 0 no 0.041 0 0
1 15 DT Q5' 26 no 80.0 92.1 0.374 0.406 0.032 4 0 no 0.406 0 0
1 16 DT Q2' 17 no 100.0 100.0 2.051 2.052 0.001 6 0 no 0.080 0 0
1 17 DG Q2' 9 no 100.0 99.4 0.618 0.622 0.004 7 0 no 0.102 0 0
1 17 DG Q5' 25 no 90.0 99.5 1.512 1.520 0.008 4 0 no 0.131 0 0
1 18 DG Q2' 4 no 100.0 99.7 2.040 2.046 0.006 8 0 no 0.132 0 0
1 18 DG Q2 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 DG Q5' 8 no 100.0 87.1 0.233 0.268 0.035 7 0 no 0.226 0 0
1 19 DG Q5' 3 no 100.0 98.9 1.467 1.484 0.017 8 0 no 0.126 0 0
1 20 DC Q2' 16 no 100.0 99.9 1.065 1.066 0.001 6 0 no 0.069 0 0
1 21 DG Q5' 34 no 100.0 99.8 0.012 0.012 0.000 3 0 no 0.013 0 0
1 22 DG Q2' 1 no 100.0 99.8 1.264 1.267 0.003 10 0 no 0.085 0 0
1 22 DG Q2 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 DG Q5' 32 no 100.0 100.0 0.468 0.468 0.000 3 0 no 0.000 0 0
1 23 DG Q2' 15 no 100.0 99.8 0.583 0.584 0.001 6 0 no 0.056 0 0
1 23 DG Q5' 31 no 10.0 83.4 0.002 0.003 0.000 3 0 no 0.069 0 0
stop_
save_
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