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 |
|
|
619152 |
5kh8   |
30108 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kh8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.007
_Stereo_assign_list.Total_e_high_states 78.322
_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 G Q2 52 no 100.0 100.0 2.381 2.381 0.000 2 0 no 0.000 0 0
1 1 G Q5' 64 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0
1 2 G Q2 17 no 100.0 100.0 2.299 2.299 0.000 3 0 no 0.000 0 0
1 2 G Q5' 51 no 65.0 81.7 0.259 0.317 0.058 2 0 no 0.548 0 3
1 3 C Q4 16 no 100.0 100.0 3.644 3.644 0.000 3 0 no 0.020 0 0
1 3 C Q5' 50 no 75.0 92.5 0.141 0.153 0.012 2 0 no 0.278 0 0
1 4 G Q2 49 no 100.0 100.0 1.693 1.693 0.000 2 0 no 0.037 0 0
1 4 G Q5' 48 no 95.0 98.5 0.280 0.284 0.004 2 0 no 0.258 0 0
1 5 A Q5' 63 no 65.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 5 A Q6 62 no 100.0 100.0 3.021 3.021 0.000 1 0 no 0.030 0 0
1 6 U Q5' 47 no 100.0 99.8 0.681 0.682 0.001 2 0 no 0.162 0 0
1 7 G Q2 46 no 100.0 100.0 1.318 1.318 0.000 2 0 no 0.000 0 0
1 7 G Q5' 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 G Q2 15 no 100.0 100.0 1.192 1.192 0.000 3 0 no 0.014 0 0
1 8 G Q5' 45 no 75.0 93.6 0.334 0.357 0.023 2 0 no 0.485 0 0
1 9 U Q5' 44 no 65.0 76.4 0.153 0.201 0.047 2 0 no 0.498 0 0
1 10 G Q2 14 no 100.0 100.0 1.655 1.655 0.000 3 0 no 0.005 0 0
1 10 G Q5' 43 no 65.0 88.9 0.338 0.380 0.042 2 0 no 0.401 0 0
1 11 U Q5' 42 no 90.0 90.9 0.218 0.240 0.022 2 0 no 0.541 0 1
1 12 U Q5' 41 no 65.0 82.6 0.206 0.249 0.043 2 0 no 0.558 0 1
1 13 C Q4 40 no 100.0 100.0 4.204 4.205 0.000 2 0 no 0.029 0 0
1 13 C Q5' 60 no 100.0 100.0 0.267 0.267 0.000 1 0 no 0.020 0 0
1 14 G Q2 13 no 100.0 100.0 1.176 1.176 0.000 3 0 no 0.032 0 0
1 14 G Q5' 39 no 85.0 93.9 0.335 0.357 0.022 2 0 no 0.476 0 0
1 15 C Q4 12 no 100.0 100.0 4.358 4.358 0.000 3 0 no 0.041 0 0
1 15 C Q5' 38 no 80.0 88.5 0.128 0.144 0.017 2 0 no 0.444 0 0
1 16 C Q4 37 no 100.0 100.0 2.717 2.717 0.000 2 0 no 0.010 0 0
1 16 C Q5' 36 no 60.0 83.5 0.291 0.348 0.057 2 0 no 0.567 0 2
1 17 A Q5' 11 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.052 0 0
1 18 U Q5' 2 no 100.0 64.8 1.600 2.470 0.870 9 0 yes 1.028 2 20
1 23 G Q2 35 no 100.0 100.0 1.095 1.095 0.000 2 0 no 0.024 0 0
1 23 G Q5' 59 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 24 C Q4 10 no 100.0 100.0 3.344 3.344 0.000 3 0 no 0.019 0 0
1 24 C Q5' 34 no 75.0 88.3 0.333 0.377 0.044 2 0 no 0.540 0 2
1 25 U Q5' 33 no 65.0 86.7 0.216 0.249 0.033 2 0 no 0.474 0 0
1 26 C Q4 32 no 100.0 100.0 3.005 3.005 0.000 2 0 no 0.026 0 0
1 26 C Q5' 31 no 85.0 93.7 0.206 0.219 0.014 2 0 no 0.446 0 0
1 27 U Q5' 58 no 90.0 45.1 0.021 0.047 0.026 1 0 no 0.337 0 0
1 28 U Q5' 4 no 95.0 65.8 1.178 1.792 0.614 4 0 yes 1.012 1 19
1 29 C Q5' 1 no 85.0 45.4 1.386 3.055 1.669 21 0 yes 1.438 21 30
1 30 G Q2 57 no 100.0 100.0 1.836 1.836 0.000 1 0 no 0.000 0 0
1 30 G Q5' 30 no 100.0 100.0 0.467 0.467 0.000 2 0 no 0.000 0 0
1 31 G Q2 29 no 100.0 100.0 2.616 2.616 0.000 2 0 no 0.000 0 0
1 31 G Q5' 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 A Q5' 28 no 85.0 93.7 0.248 0.264 0.017 2 0 no 0.517 0 1
1 32 A Q6 9 no 100.0 100.0 2.672 2.672 0.000 3 0 no 0.012 0 0
1 33 G Q2 8 no 100.0 100.0 2.241 2.241 0.000 3 0 no 0.022 0 0
1 33 G Q5' 27 no 80.0 81.2 0.246 0.303 0.057 2 0 no 0.564 0 4
1 34 C Q4 26 no 100.0 100.0 2.160 2.160 0.000 2 0 no 0.002 0 0
1 34 C Q5' 25 no 55.0 70.4 0.135 0.192 0.057 2 0 no 0.540 0 1
1 37 A Q5' 3 no 100.0 99.7 0.326 0.327 0.001 4 0 no 0.051 0 0
1 37 A Q6 55 no 100.0 99.5 0.719 0.723 0.003 1 0 no 0.078 0 0
1 39 G Q2 54 no 100.0 100.0 0.257 0.257 0.000 1 0 no 0.020 0 0
1 39 G Q5' 53 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.025 0 0
1 40 A Q5' 24 no 60.0 76.2 0.242 0.317 0.076 2 0 no 0.515 0 1
1 40 A Q6 23 no 100.0 100.0 2.426 2.426 0.000 2 0 no 0.000 0 0
1 41 C Q4 7 no 100.0 100.0 3.591 3.591 0.000 3 0 no 0.003 0 0
1 41 C Q5' 22 no 80.0 81.0 0.263 0.324 0.062 2 0 no 0.566 0 4
1 42 A Q5' 21 no 50.0 69.5 0.100 0.145 0.044 2 0 no 0.478 0 0
1 42 A Q6 6 no 100.0 100.0 2.371 2.371 0.000 3 0 no 0.004 0 0
1 43 C Q4 5 no 100.0 100.0 2.810 2.810 0.000 3 0 no 0.008 0 0
1 43 C Q5' 20 no 80.0 82.3 0.224 0.272 0.048 2 0 no 0.559 0 1
1 44 C Q4 19 no 100.0 100.0 2.355 2.355 0.000 2 0 no 0.040 0 0
1 44 C Q5' 18 no 90.0 92.5 0.290 0.314 0.023 2 0 no 0.588 0 1
stop_
save_
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