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 |
|
|
643026 |
6fy7   |
34245 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fy7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.012
_Stereo_assign_list.Total_e_high_states 70.210
_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 DC Q2' 40 no 100.0 100.0 0.641 0.641 0.000 4 0 no 0.000 0 0
1 1 DC Q4 26 no 100.0 100.0 2.383 2.383 0.000 6 1 no 0.039 0 0
1 1 DC Q5' 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 DG Q2' 24 no 100.0 100.0 0.568 0.568 0.000 6 0 no 0.000 0 0
1 2 DG Q2 72 no 100.0 100.0 1.553 1.554 0.000 1 0 no 0.057 0 0
1 2 DG Q5' 50 no 100.0 100.0 0.301 0.301 0.000 3 0 no 0.000 0 0
1 3 DT Q2' 2 no 100.0 100.0 0.578 0.578 0.000 9 0 no 0.000 0 0
1 3 DT Q5' 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 DC Q2' 6 no 100.0 100.0 1.152 1.153 0.000 8 0 no 0.044 0 0
1 4 DC Q5' 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 DT Q2' 23 no 100.0 100.0 1.659 1.659 0.000 6 0 no 0.000 0 0
1 5 DT Q5' 39 no 100.0 100.0 0.129 0.129 0.000 4 0 no 0.000 0 0
1 6 DC Q2' 32 no 100.0 100.0 0.910 0.910 0.000 5 0 no 0.000 0 0
1 6 DC Q4 22 no 100.0 100.0 2.789 2.789 0.000 6 0 no 0.062 0 0
1 7 DA Q2' 5 no 100.0 100.0 0.621 0.621 0.000 8 0 no 0.040 0 0
1 7 DA Q5' 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 DA Q6 31 no 100.0 100.0 3.844 3.844 0.000 5 0 no 0.021 0 0
1 8 DT Q2' 21 no 100.0 100.0 0.827 0.827 0.000 6 0 no 0.000 0 0
1 8 DT Q5' 20 no 100.0 100.0 0.034 0.034 0.000 6 0 no 0.000 0 0
1 9 DG Q2' 38 no 100.0 100.0 0.657 0.657 0.000 4 0 no 0.000 0 0
1 9 DG Q2 70 no 100.0 99.9 1.239 1.240 0.001 1 0 no 0.093 0 0
1 9 DG Q5' 60 no 100.0 100.0 0.054 0.054 0.000 2 0 no 0.000 0 0
1 10 DA Q2' 19 no 100.0 100.0 0.538 0.538 0.000 6 0 no 0.000 0 0
1 10 DA Q5' 37 no 100.0 100.0 0.067 0.067 0.000 4 0 no 0.000 0 0
1 10 DA Q6 48 no 100.0 100.0 3.373 3.373 0.000 3 0 no 0.015 0 0
1 11 DT Q2' 30 no 100.0 100.0 1.069 1.069 0.000 5 0 no 0.045 0 0
1 11 DT Q5' 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 DA Q2' 18 no 100.0 100.0 1.059 1.059 0.000 6 0 no 0.000 0 0
1 12 DA Q5' 59 no 100.0 100.0 0.185 0.185 0.000 2 0 no 0.013 0 0
1 12 DA Q6 46 no 100.0 100.0 2.620 2.620 0.000 3 0 no 0.039 0 0
1 13 DC Q2' 17 no 100.0 100.0 0.928 0.928 0.000 6 0 no 0.000 0 0
1 13 DC Q4 8 no 100.0 100.0 2.880 2.881 0.000 7 1 no 0.062 0 0
1 13 DC Q5' 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 DG Q2' 57 no 100.0 100.0 1.000 1.000 0.000 2 0 no 0.000 0 0
1 14 DG Q2 69 no 100.0 99.8 1.339 1.342 0.003 1 0 no 0.142 0 0
1 14 DG Q5' 68 no 95.0 100.0 0.109 0.109 0.000 1 0 no 0.007 0 0
2 1 DC Q2' 36 no 100.0 100.0 0.645 0.645 0.000 4 0 no 0.000 0 0
2 1 DC Q4 25 no 100.0 100.0 2.320 2.320 0.000 6 1 no 0.051 0 0
2 1 DC Q5' 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 DG Q2' 16 no 100.0 100.0 0.566 0.566 0.000 6 0 no 0.000 0 0
2 2 DG Q2 67 no 100.0 100.0 1.534 1.535 0.001 1 0 no 0.074 0 0
2 2 DG Q5' 45 no 100.0 100.0 0.305 0.305 0.000 3 0 no 0.000 0 0
2 3 DT Q2' 1 no 100.0 100.0 0.577 0.577 0.000 9 0 no 0.000 0 0
2 3 DT Q5' 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 4 DC Q2' 4 no 100.0 100.0 1.155 1.155 0.000 8 0 no 0.046 0 0
2 4 DC Q5' 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 DT Q2' 15 no 100.0 100.0 1.650 1.650 0.000 6 0 no 0.000 0 0
2 5 DT Q5' 35 no 100.0 100.0 0.130 0.130 0.000 4 0 no 0.000 0 0
2 6 DC Q2' 29 no 100.0 100.0 0.909 0.909 0.000 5 0 no 0.000 0 0
2 6 DC Q4 14 no 100.0 100.0 2.812 2.812 0.000 6 0 no 0.042 0 0
2 7 DA Q2' 3 no 100.0 100.0 0.629 0.630 0.000 8 0 no 0.042 0 0
2 7 DA Q5' 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 DA Q6 28 no 100.0 100.0 3.894 3.894 0.000 5 0 no 0.024 0 0
2 8 DT Q2' 13 no 100.0 100.0 0.827 0.827 0.000 6 0 no 0.000 0 0
2 8 DT Q5' 12 no 100.0 100.0 0.033 0.033 0.000 6 0 no 0.000 0 0
2 9 DG Q2' 34 no 100.0 100.0 0.661 0.661 0.000 4 0 no 0.000 0 0
2 9 DG Q2 65 no 100.0 99.9 1.215 1.216 0.002 1 0 no 0.107 0 0
2 9 DG Q5' 54 no 100.0 100.0 0.054 0.054 0.000 2 0 no 0.000 0 0
2 10 DA Q2' 11 no 100.0 100.0 0.541 0.541 0.000 6 0 no 0.000 0 0
2 10 DA Q5' 33 no 100.0 100.0 0.067 0.067 0.000 4 0 no 0.000 0 0
2 10 DA Q6 43 no 100.0 100.0 3.340 3.340 0.000 3 0 no 0.018 0 0
2 11 DT Q2' 27 no 100.0 100.0 1.067 1.067 0.000 5 0 no 0.046 0 0
2 11 DT Q5' 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 12 DA Q2' 10 no 100.0 100.0 1.060 1.060 0.000 6 0 no 0.000 0 0
2 12 DA Q5' 53 no 100.0 100.0 0.186 0.186 0.000 2 0 no 0.000 0 0
2 12 DA Q6 41 no 100.0 100.0 2.612 2.613 0.000 3 0 no 0.033 0 0
2 13 DC Q2' 9 no 100.0 100.0 0.935 0.935 0.000 6 0 no 0.000 0 0
2 13 DC Q4 7 no 100.0 100.0 2.886 2.886 0.000 7 1 no 0.049 0 0
2 13 DC Q5' 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 DG Q2' 51 no 100.0 100.0 1.000 1.000 0.000 2 0 no 0.000 0 0
2 14 DG Q2 64 no 100.0 99.8 1.374 1.376 0.002 1 0 no 0.131 0 0
2 14 DG Q5' 63 no 90.0 100.0 0.108 0.108 0.000 1 0 no 0.000 0 0
stop_
save_
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