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 |
|
|
607378 |
2n9h   |
25906 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 12.8
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 85.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 163.257
_Stereo_assign_list.Total_e_high_states 277.459
_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' 18 no 100.0 27.8 1.240 4.460 3.219 6 0 yes 1.306 10 30
1 1 DG Q5' 33 yes 100.0 50.9 8.465 16.632 8.167 2 0 yes 2.878 10 10
1 2 DA Q2' 6 no 100.0 49.1 8.393 17.111 8.718 7 0 yes 2.124 30 40
1 2 DA Q5' 47 no 100.0 67.1 2.186 3.260 1.074 1 0 yes 1.076 8 10
1 2 DA Q6 32 no 100.0 0.0 0.000 4.630 4.630 2 0 yes 2.103 10 20
1 3 DT Q2' 17 yes 100.0 31.4 1.182 3.769 2.587 6 0 yes 1.360 10 20
1 3 DT Q5' 46 no 100.0 55.1 2.933 5.327 2.394 1 0 yes 1.611 10 10
1 4 DG Q2' 16 no 100.0 81.0 6.703 8.272 1.569 6 0 yes 0.747 0 39
1 5 DA Q2' 5 no 100.0 18.0 2.316 12.834 10.518 8 0 yes 2.333 20 35
1 5 DA Q5' 45 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 DC Q2' 4 no 100.0 39.9 4.415 11.052 6.637 8 0 yes 1.705 20 40
1 6 DC Q4 31 no 0.0 0.0 0.000 4.773 4.773 2 0 yes 2.241 10 19
1 6 DC Q5' 44 yes 90.0 95.1 3.176 3.339 0.163 1 0 no 0.545 0 1
1 7 DT Q2' 15 no 100.0 66.1 1.649 2.493 0.844 6 0 yes 0.812 0 12
1 7 DT Q5' 43 no 100.0 69.7 1.656 2.376 0.720 1 0 yes 1.019 1 10
1 8 DG Q2' 23 yes 100.0 87.6 0.610 0.697 0.086 3 0 no 0.353 0 0
1 8 DG Q5' 42 no 100.0 76.8 2.665 3.472 0.807 1 0 yes 1.153 2 10
1 9 DC Q2' 14 no 100.0 30.5 4.433 14.548 10.116 6 0 yes 2.403 30 40
1 9 DC Q4 22 yes 100.0 42.3 5.933 14.041 8.107 3 0 yes 2.235 20 20
1 9 DC Q5' 41 no 100.0 49.1 2.334 4.750 2.416 1 0 yes 1.620 10 10
1 10 DT Q2' 13 no 100.0 36.9 1.534 4.159 2.625 6 0 yes 1.141 10 30
1 10 DT Q5' 40 no 100.0 100.0 0.144 0.144 0.000 1 0 no 0.000 0 0
1 11 DA Q2' 19 no 100.0 74.9 3.522 4.701 1.179 5 0 yes 0.978 0 10
1 11 DA Q6 30 no 100.0 0.0 0.000 4.124 4.124 2 0 yes 2.020 10 10
1 12 DG Q2' 21 no 100.0 21.0 0.691 3.296 2.604 4 0 yes 1.240 10 20
1 12 DG Q5' 39 no 100.0 100.0 0.311 0.311 0.000 1 0 no 0.000 0 0
2 1 DC Q2' 3 no 100.0 54.2 4.509 8.326 3.817 8 0 yes 1.434 20 30
2 1 DC Q5' 29 yes 100.0 72.6 14.134 19.455 5.321 2 0 yes 2.370 10 10
2 2 DT Q2' 12 no 100.0 16.5 0.701 4.250 3.549 6 0 yes 1.667 10 20
2 2 DT Q5' 38 no 100.0 100.0 0.213 0.213 0.000 1 0 no 0.000 0 0
2 3 DA Q2' 11 no 100.0 65.8 2.597 3.944 1.347 6 0 yes 0.960 0 20
2 3 DA Q6 28 no 0.0 0.0 0.000 4.424 4.424 2 0 yes 2.073 10 14
2 4 DG Q2' 2 no 100.0 71.7 3.444 4.799 1.356 8 0 yes 0.865 0 11
2 4 DG Q5' 37 no 100.0 60.8 2.756 4.535 1.779 1 0 yes 1.456 10 10
2 5 DC Q2' 10 no 100.0 14.3 1.306 9.154 7.848 6 0 yes 2.213 20 20
2 5 DC Q4 27 no 100.0 0.0 0.000 5.114 5.114 2 0 yes 2.223 10 20
2 7 DG Q2' 9 no 100.0 60.5 1.830 3.025 1.195 6 0 yes 0.810 0 20
2 7 DG Q5' 36 no 100.0 100.0 0.355 0.355 0.000 1 0 no 0.030 0 0
2 8 DT Q2' 20 no 100.0 10.9 0.077 0.704 0.628 4 0 yes 0.731 0 10
2 8 DT Q5' 35 no 80.0 33.1 1.987 6.002 4.015 1 0 yes 2.407 10 10
2 9 DC Q2' 1 no 100.0 16.7 3.256 19.535 16.279 8 0 yes 3.173 28 40
2 9 DC Q4 26 no 100.0 0.0 0.000 5.528 5.528 2 0 yes 2.266 10 20
2 10 DA Q2' 8 no 100.0 66.5 2.484 3.737 1.252 6 0 yes 0.797 0 23
2 10 DA Q5' 34 no 100.0 47.6 3.180 6.684 3.504 1 0 yes 1.948 10 10
2 10 DA Q6 25 no 100.0 0.0 0.000 4.312 4.312 2 0 yes 2.065 10 11
2 11 DT Q2' 7 no 100.0 42.8 1.967 4.593 2.627 6 0 yes 1.036 7 40
2 12 DC Q2' 24 no 100.0 69.4 2.915 4.201 1.286 2 0 yes 0.965 0 20
stop_
save_
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