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 |
|
|
607046 |
5kqe   |
30132 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kqe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 22.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.568
_Stereo_assign_list.Total_e_high_states 24.593
_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 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 G Q5' 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 G Q2 13 no 100.0 99.9 2.446 2.449 0.003 5 0 no 0.059 0 0
1 3 G Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 U Q5' 44 yes 100.0 99.3 0.421 0.424 0.003 1 0 no 0.067 0 0
1 5 G Q2 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 U Q5' 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 A Q5' 14 no 70.0 66.0 0.002 0.003 0.001 5 1 no 0.111 0 0
1 8 C Q5' 9 no 55.0 74.3 0.007 0.010 0.003 7 1 no 0.304 0 0
1 9 U Q5' 3 yes 80.0 95.4 0.474 0.497 0.023 12 2 no 0.601 0 1
1 10 U Q5' 19 no 80.0 98.2 0.569 0.580 0.011 4 0 no 0.284 0 0
1 11 A Q5' 27 yes 80.0 97.9 0.766 0.782 0.017 3 0 no 0.287 0 0
1 12 A Q5' 26 no 100.0 0.0 0.000 0.116 0.116 3 0 no 0.802 0 4
1 13 C Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 G Q5' 18 yes 100.0 97.5 0.325 0.333 0.008 4 0 no 0.138 0 0
1 16 U Q5' 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 G Q2 25 no 100.0 85.7 0.075 0.087 0.012 3 0 no 0.405 0 0
1 19 C Q4 5 no 100.0 100.0 2.466 2.466 0.000 10 2 no 0.030 0 0
1 19 C Q5' 32 yes 100.0 100.0 0.381 0.381 0.000 2 0 no 0.029 0 0
1 20 U Q5' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 U Q5' 10 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 22 C Q4 4 no 100.0 100.0 2.964 2.965 0.000 10 2 no 0.030 0 0
1 22 C Q5' 1 yes 100.0 58.1 1.477 2.542 1.065 26 9 yes 1.337 11 20
1 23 G Q2 31 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.321 0 0
1 23 G Q5' 2 no 100.0 93.5 0.004 0.004 0.000 15 6 no 0.000 0 0
1 24 G Q2 6 no 100.0 60.6 0.387 0.638 0.251 9 2 yes 0.655 0 11
1 25 C Q4 11 yes 100.0 89.6 1.962 2.189 0.227 6 1 no 0.532 0 9
1 25 C Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 A Q6 20 no 100.0 100.0 0.813 0.813 0.000 4 1 no 0.000 0 0
1 27 A Q6 39 no 95.0 79.9 0.000 0.000 0.000 1 0 no 0.035 0 0
1 28 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 A Q6 38 no 65.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 29 C Q4 23 no 20.0 89.2 0.001 0.001 0.000 3 0 no 0.039 0 0
1 29 C Q5' 12 yes 100.0 99.5 0.318 0.320 0.002 5 0 no 0.060 0 0
1 30 U Q5' 29 no 100.0 99.6 0.026 0.026 0.000 2 0 no 0.028 0 0
1 31 A Q5' 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 C Q4 8 no 100.0 99.8 1.638 1.641 0.004 7 1 no 0.067 0 0
1 32 C Q5' 22 yes 100.0 100.0 0.262 0.262 0.000 3 0 no 0.033 0 0
1 33 A Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 A Q6 16 no 100.0 100.0 0.916 0.916 0.000 4 0 no 0.014 0 0
1 35 C Q4 7 no 100.0 100.0 0.351 0.351 0.000 7 1 no 0.000 0 0
1 35 C Q5' 21 yes 100.0 48.9 1.741 3.561 1.821 3 0 yes 1.045 20 40
1 36 C Q4 15 no 100.0 99.6 0.166 0.167 0.001 4 0 no 0.041 0 0
stop_
save_
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