NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631206 |
5z8f   |
36160 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z8f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 13.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 200.809
_Stereo_assign_list.Total_e_high_states 293.708
_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 DA Q2' 32 no 60.0 98.5 0.021 0.022 0.000 4 0 no 0.037 0 0
1 2 DA Q2' 31 no 100.0 99.7 0.814 0.816 0.002 4 0 no 0.063 0 0
1 2 DA Q5' 39 no 100.0 100.0 1.225 1.225 0.000 2 0 no 0.000 0 0
1 3 DA Q2' 19 no 100.0 100.0 0.280 0.280 0.000 5 0 no 0.000 0 0
1 4 DG Q2' 18 no 100.0 100.0 0.402 0.402 0.000 6 0 no 0.005 0 0
1 4 DG Q2 51 no 100.0 100.0 2.449 2.450 0.001 1 0 no 0.061 0 0
1 4 DG Q5' 30 no 100.0 100.0 0.347 0.347 0.000 4 0 no 0.000 0 0
1 5 DG Q2' 9 no 100.0 99.4 0.720 0.725 0.004 8 0 no 0.079 0 0
1 5 DG Q2 50 no 100.0 99.9 2.510 2.513 0.003 1 0 no 0.092 0 0
1 5 DG Q5' 10 no 100.0 100.0 1.284 1.285 0.000 7 0 no 0.033 0 0
1 6 DG Q2' 29 no 100.0 100.0 0.177 0.177 0.000 4 0 no 0.000 0 0
1 6 DG Q2 49 no 100.0 99.9 2.061 2.063 0.002 1 0 no 0.067 0 0
1 6 DG Q5' 17 no 100.0 100.0 2.102 2.102 0.000 6 0 no 0.000 0 0
1 8 DT Q2' 28 yes 80.0 36.1 0.962 2.664 1.702 4 0 yes 1.130 10 17
1 9 DA Q2' 35 no 100.0 100.0 0.129 0.129 0.000 3 0 no 0.000 0 0
1 10 DG Q2' 16 no 100.0 100.0 0.105 0.105 0.000 6 0 no 0.000 0 0
1 10 DG Q2 48 no 100.0 99.9 2.163 2.165 0.002 1 0 no 0.074 0 0
1 11 DG Q2' 15 no 100.0 100.0 1.558 1.558 0.000 6 0 no 0.000 0 0
1 11 DG Q2 47 no 100.0 99.8 2.135 2.140 0.005 1 0 no 0.089 0 0
1 11 DG Q5' 27 yes 100.0 85.1 0.543 0.638 0.095 4 0 no 0.457 0 0
1 12 DG Q2' 26 no 100.0 100.0 0.637 0.637 0.000 4 0 no 0.000 0 0
1 12 DG Q2 46 no 100.0 100.0 2.075 2.075 0.000 1 0 no 0.025 0 0
1 13 DT Q2' 3 yes 100.0 8.6 3.321 38.595 35.274 9 0 yes 3.506 50 57
1 14 DT Q2' 2 no 100.0 20.0 27.683 138.201 110.518 9 0 yes 6.281 50 50
1 14 DT Q5' 25 no 100.0 11.4 6.295 55.359 49.064 4 0 yes 4.771 40 40
1 15 DA Q2' 1 no 100.0 66.5 3.110 4.674 1.564 9 0 yes 1.604 9 13
1 16 DG Q2' 14 no 100.0 98.8 0.073 0.074 0.001 6 0 no 0.072 0 0
1 16 DG Q2 45 no 100.0 100.0 2.165 2.166 0.001 1 0 no 0.062 0 0
1 16 DG Q5' 38 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.066 0 0
1 17 DG Q2' 8 no 100.0 96.0 0.504 0.525 0.021 8 0 no 0.151 0 0
1 17 DG Q2 44 no 100.0 100.0 2.240 2.240 0.000 1 0 no 0.013 0 0
1 17 DG Q5' 13 no 100.0 99.6 1.362 1.368 0.006 6 0 no 0.122 0 0
1 18 DG Q2' 7 no 100.0 99.5 1.946 1.957 0.011 8 0 no 0.240 0 0
1 18 DG Q2 43 no 100.0 99.9 1.760 1.762 0.002 1 0 no 0.075 0 0
1 18 DG Q5' 24 no 100.0 82.2 0.821 0.999 0.178 4 0 no 0.568 0 1
1 19 DT Q2' 34 no 100.0 100.0 0.633 0.633 0.000 3 0 no 0.000 0 0
1 20 DT Q2' 4 no 100.0 99.4 0.995 1.001 0.006 9 1 no 0.090 0 0
1 21 DA Q2' 6 no 100.0 100.0 2.204 2.204 0.000 8 0 no 0.049 0 0
1 21 DA Q5' 36 no 100.0 24.5 0.564 2.301 1.737 3 1 yes 1.365 10 10
1 22 DG Q2' 12 no 100.0 99.9 0.514 0.514 0.001 6 0 no 0.043 0 0
1 22 DG Q2 42 no 100.0 99.6 1.939 1.947 0.007 1 0 no 0.130 0 0
1 22 DG Q5' 33 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.073 0 0
1 23 DG Q2' 5 no 100.0 98.8 0.329 0.333 0.004 8 0 no 0.080 0 0
1 23 DG Q2 41 no 100.0 100.0 1.766 1.767 0.001 1 0 no 0.064 0 0
1 23 DG Q5' 23 no 70.0 61.2 0.006 0.010 0.004 4 0 no 0.149 0 0
1 24 DG Q2' 22 no 100.0 100.0 0.721 0.721 0.000 4 0 no 0.000 0 0
1 24 DG Q2 40 no 100.0 99.9 2.005 2.008 0.003 1 0 no 0.079 0 0
1 24 DG Q5' 21 yes 100.0 39.8 0.383 0.963 0.580 4 0 yes 0.827 0 10
1 25 DA Q2' 11 no 100.0 99.7 1.790 1.796 0.006 6 0 no 0.092 0 0
1 25 DA Q6 37 no 100.0 99.9 2.764 2.767 0.003 2 0 no 0.094 0 0
1 26 DA Q2' 20 no 100.0 100.0 0.299 0.299 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 5, 2024 4:41:37 AM GMT (wattos1)