NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377343 |
1g80   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g80
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 61.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.067
_Stereo_assign_list.Total_e_high_states 150.115
_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' 14 yes 100.0 99.8 2.544 2.549 0.004 11 0 no 0.067 0 0
1 1 DG Q2 42 yes 100.0 100.0 2.523 2.523 0.000 1 0 no 0.000 0 0
1 2 DC Q2' 4 yes 100.0 99.7 6.046 6.063 0.017 16 2 no 0.104 0 0
1 2 DC Q4 41 yes 100.0 100.0 2.144 2.144 0.000 1 0 no 0.000 0 0
1 2 DC Q5' 22 no 100.0 99.4 2.018 2.030 0.012 7 2 no 0.104 0 0
1 3 DG Q2' 12 yes 100.0 99.6 6.332 6.356 0.024 13 2 no 0.116 0 0
1 3 DG Q2 40 yes 100.0 100.0 2.543 2.543 0.000 1 0 no 0.000 0 0
1 3 DG Q5' 20 no 100.0 98.2 0.523 0.532 0.010 7 1 no 0.099 0 0
1 4 DT Q2' 10 yes 100.0 100.0 6.595 6.596 0.001 14 2 no 0.036 0 0
1 4 DT Q5' 28 no 100.0 88.6 0.125 0.141 0.016 4 1 no 0.116 0 0
1 5 DA Q2' 8 yes 100.0 99.9 3.048 3.051 0.004 15 2 no 0.053 0 0
1 5 DA Q5' 18 no 100.0 100.0 0.353 0.353 0.000 8 2 no 0.000 0 0
1 5 DA Q6 39 no 100.0 100.0 1.835 1.835 0.000 1 0 no 0.000 0 0
1 6 DC Q2' 2 yes 100.0 76.5 14.341 18.756 4.415 21 6 no 0.124 0 0
1 6 DC Q4 38 yes 100.0 100.0 2.828 2.828 0.000 1 0 no 0.000 0 0
1 6 DC Q5' 24 no 100.0 99.6 2.694 2.705 0.012 6 2 no 0.098 0 0
1 7 DG Q2' 6 yes 100.0 99.9 8.783 8.790 0.007 16 4 no 0.073 0 0
1 7 DG Q2 37 yes 100.0 100.0 2.379 2.379 0.000 1 0 no 0.000 0 0
1 7 DG Q5' 16 no 100.0 66.0 0.013 0.020 0.007 10 4 no 0.086 0 0
1 8 DC Q4 36 yes 100.0 100.0 2.643 2.643 0.000 1 0 no 0.000 0 0
1 8 DC Q5' 26 no 100.0 99.1 0.219 0.221 0.002 5 2 no 0.046 0 0
2 1 DG Q2' 13 yes 100.0 99.8 2.538 2.542 0.004 11 0 no 0.068 0 0
2 1 DG Q2 35 yes 100.0 100.0 2.522 2.522 0.000 1 0 no 0.000 0 0
2 2 DC Q2' 3 yes 100.0 99.7 6.042 6.059 0.017 16 2 no 0.104 0 0
2 2 DC Q4 34 yes 100.0 100.0 2.146 2.146 0.000 1 0 no 0.000 0 0
2 2 DC Q5' 21 no 100.0 99.4 2.018 2.030 0.012 7 2 no 0.104 0 0
2 3 DG Q2' 11 yes 100.0 99.6 6.333 6.357 0.024 13 2 no 0.115 0 0
2 3 DG Q2 33 yes 100.0 100.0 2.543 2.543 0.000 1 0 no 0.000 0 0
2 3 DG Q5' 19 no 100.0 98.2 0.522 0.532 0.010 7 1 no 0.100 0 0
2 4 DT Q2' 9 yes 100.0 100.0 6.587 6.588 0.001 14 2 no 0.037 0 0
2 4 DT Q5' 27 no 100.0 88.6 0.125 0.141 0.016 4 1 no 0.115 0 0
2 5 DA Q2' 7 yes 100.0 99.9 3.052 3.056 0.004 15 2 no 0.053 0 0
2 5 DA Q5' 17 no 100.0 100.0 0.355 0.355 0.000 8 2 no 0.000 0 0
2 5 DA Q6 32 no 100.0 100.0 1.836 1.836 0.000 1 0 no 0.000 0 0
2 6 DC Q2' 1 yes 100.0 76.5 14.345 18.763 4.419 21 6 no 0.125 0 0
2 6 DC Q4 31 yes 100.0 100.0 2.828 2.828 0.000 1 0 no 0.000 0 0
2 6 DC Q5' 23 no 100.0 99.6 2.694 2.706 0.012 6 2 no 0.098 0 0
2 7 DG Q2' 5 yes 100.0 99.9 8.781 8.788 0.007 16 4 no 0.073 0 0
2 7 DG Q2 30 yes 100.0 100.0 2.378 2.378 0.000 1 0 no 0.000 0 0
2 7 DG Q5' 15 no 100.0 66.1 0.013 0.020 0.007 10 4 no 0.085 0 0
2 8 DC Q4 29 yes 100.0 100.0 2.644 2.644 0.000 1 0 no 0.000 0 0
2 8 DC Q5' 25 no 100.0 99.1 0.219 0.221 0.002 5 2 no 0.046 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 10:40:02 PM GMT (wattos1)