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 |
|
|
651994 |
7k1z   |
30794 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7k1z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 10
_Stereo_assign_list.Total_e_low_states 0.054
_Stereo_assign_list.Total_e_high_states 130.313
_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 G Q2 52 no 100.0 100.0 2.846 2.846 0.000 1 0 no 0.000 0 0
1 2 G Q2 51 no 100.0 100.0 2.677 2.677 0.000 1 0 no 0.000 0 0
1 3 C Q4 50 no 100.0 100.0 2.568 2.568 0.000 1 0 no 0.000 0 0
1 5 C Q4 49 no 100.0 100.0 2.585 2.585 0.000 1 0 no 0.005 0 0
1 7 G Q2 48 no 100.0 100.0 2.433 2.433 0.000 1 0 no 0.000 0 0
1 8 G Q2 47 no 100.0 100.0 2.340 2.340 0.000 1 0 no 0.000 0 0
1 12 C Q4 46 no 100.0 100.0 2.295 2.295 0.000 1 0 no 0.000 0 0
1 14 A Q6 45 no 100.0 100.0 2.571 2.571 0.000 1 0 no 0.000 0 0
1 15 G Q2 44 no 100.0 100.0 2.477 2.477 0.000 1 0 no 0.000 0 0
1 16 A Q6 43 no 100.0 100.0 2.427 2.427 0.000 1 0 no 0.000 0 0
1 17 G Q2 42 no 100.0 100.0 2.339 2.339 0.000 1 0 no 0.000 0 0
1 18 A Q6 41 no 100.0 100.0 2.512 2.512 0.000 1 0 no 0.000 0 0
1 20 C Q4 40 no 100.0 99.9 2.770 2.773 0.003 1 0 no 0.091 0 0
1 21 C Q4 39 no 100.0 100.0 2.601 2.602 0.001 1 0 no 0.063 0 0
1 22 C Q4 38 no 100.0 100.0 2.435 2.435 0.000 1 0 no 0.034 0 0
1 24 C Q4 37 no 100.0 100.0 2.400 2.400 0.000 1 0 no 0.000 0 0
1 26 G Q2 36 no 100.0 100.0 2.216 2.216 0.000 1 0 no 0.018 0 0
1 27 A Q6 35 no 100.0 100.0 2.377 2.378 0.000 1 0 no 0.010 0 0
1 28 C Q4 34 no 100.0 100.0 2.832 2.833 0.001 1 0 no 0.071 0 0
1 36 G Q2 33 no 100.0 100.0 2.681 2.681 0.000 1 0 no 0.000 0 0
1 38 C Q4 32 no 100.0 100.0 2.193 2.193 0.000 1 0 no 0.013 0 0
1 40 G Q2 31 no 100.0 100.0 2.388 2.388 0.000 1 0 no 0.000 0 0
1 42 G Q2 30 no 100.0 100.0 2.370 2.370 0.000 1 0 no 0.000 0 0
1 44 G Q2 29 no 100.0 100.0 2.365 2.365 0.000 1 0 no 0.000 0 0
1 45 G Q2 28 no 100.0 99.9 2.887 2.889 0.002 1 0 no 0.082 0 0
1 49 A Q6 27 no 100.0 99.9 2.640 2.643 0.003 1 0 no 0.080 0 0
1 51 C Q4 26 no 100.0 100.0 2.304 2.304 0.000 1 0 no 0.000 0 0
1 53 C Q4 25 no 100.0 100.0 2.481 2.481 0.000 1 0 no 0.000 0 0
1 55 A Q6 24 no 100.0 100.0 2.754 2.754 0.000 1 0 no 0.029 0 0
1 56 G Q2 23 no 100.0 99.9 2.511 2.512 0.002 1 0 no 0.075 0 0
1 63 C Q4 22 no 100.0 100.0 2.235 2.235 0.000 1 0 no 0.000 0 0
1 64 G Q2 21 no 100.0 100.0 2.219 2.219 0.000 1 0 no 0.000 0 0
1 65 C Q4 20 no 100.0 99.9 3.019 3.022 0.003 1 0 no 0.066 0 0
1 66 C Q4 19 no 100.0 100.0 2.564 2.564 0.000 1 0 no 0.000 0 0
1 67 C Q4 18 no 100.0 100.0 2.561 2.561 0.000 1 0 no 0.018 0 0
1 72 A Q6 17 no 100.0 98.6 2.389 2.422 0.034 1 0 no 0.282 0 0
1 73 G Q2 16 no 100.0 100.0 2.461 2.461 0.000 1 0 no 0.000 0 0
1 74 G Q2 15 no 100.0 100.0 2.472 2.472 0.000 1 0 no 0.000 0 0
1 75 G Q2 14 no 100.0 100.0 2.674 2.674 0.000 1 0 no 0.000 0 0
1 77 C Q4 13 no 100.0 99.9 2.655 2.657 0.002 1 0 no 0.085 0 0
1 83 A Q6 12 no 100.0 100.0 2.532 2.532 0.000 1 0 no 0.006 0 0
1 84 G Q2 11 no 100.0 100.0 2.575 2.575 0.000 1 0 no 0.009 0 0
1 85 C Q4 10 no 100.0 100.0 1.950 1.950 0.000 1 0 no 0.000 0 0
1 86 G Q2 9 no 100.0 100.0 1.844 1.844 0.000 1 0 no 0.000 0 0
1 96 C Q4 8 no 100.0 100.0 2.408 2.408 0.000 1 0 no 0.015 0 0
1 97 C Q4 7 no 100.0 100.0 2.467 2.467 0.000 1 0 no 0.010 0 0
1 98 A Q6 6 no 100.0 100.0 2.580 2.581 0.001 1 0 no 0.056 0 0
1 99 G Q2 5 no 100.0 100.0 2.506 2.506 0.000 1 0 no 0.000 0 0
1 100 A Q6 4 no 100.0 100.0 2.508 2.508 0.000 1 0 no 0.005 0 0
1 101 G Q2 3 no 100.0 100.0 2.534 2.534 0.000 1 0 no 0.000 0 0
1 102 C Q4 2 no 100.0 100.0 2.735 2.735 0.000 1 0 no 0.003 0 0
1 103 C Q4 1 no 100.0 99.9 3.093 3.095 0.002 1 0 no 0.054 0 0
stop_
save_
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