NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654847 |
6lnz   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6lnz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 15.8
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 42.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 52.480
_Stereo_assign_list.Total_e_high_states 136.146
_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 DC Q2' 24 no 100.0 100.0 1.056 1.056 0.000 4 0 no 0.025 0 0
1 1 DC Q5' 23 no 80.0 21.8 2.669 12.224 9.555 4 0 yes 2.845 41 53
1 2 DG Q2' 22 no 100.0 98.6 0.874 0.886 0.012 4 0 no 0.282 0 0
1 2 DG Q2 57 no 100.0 96.2 3.372 3.504 0.132 1 0 no 0.899 0 4
1 2 DG Q5' 21 no 100.0 68.3 2.208 3.232 1.024 4 0 yes 1.281 7 16
1 3 DG Q2' 20 no 100.0 100.0 2.133 2.133 0.000 4 0 no 0.000 0 0
1 3 DG Q2 56 no 100.0 99.9 2.838 2.840 0.002 1 0 no 0.054 0 0
1 3 DG Q5' 19 yes 100.0 40.1 0.684 1.703 1.020 4 0 yes 0.882 0 30
1 4 DG Q2' 18 no 100.0 100.0 1.055 1.055 0.000 4 0 no 0.000 0 0
1 4 DG Q2 55 no 100.0 100.0 1.984 1.984 0.000 1 0 no 0.019 0 0
1 4 DG Q5' 17 yes 100.0 40.8 0.611 1.497 0.886 4 0 yes 0.821 0 30
1 5 DG Q2' 43 no 100.0 100.0 0.610 0.610 0.000 2 0 no 0.000 0 0
1 5 DG Q2 54 no 100.0 100.0 2.096 2.096 0.000 1 0 no 0.024 0 0
1 5 DG Q5' 42 no 100.0 100.0 2.415 2.415 0.000 2 0 no 0.000 0 0
1 6 DC Q2' 41 no 100.0 100.0 0.836 0.836 0.000 2 0 no 0.000 0 0
1 6 DC Q5' 53 no 100.0 100.0 1.964 1.964 0.000 1 0 no 0.000 0 0
1 7 DG Q2' 16 no 100.0 100.0 1.832 1.832 0.000 4 0 no 0.027 0 0
1 7 DG Q2 52 no 100.0 100.0 2.860 2.860 0.000 1 0 no 0.008 0 0
1 7 DG Q5' 15 yes 100.0 23.3 0.102 0.439 0.336 4 0 no 0.695 0 7
1 8 DG Q2' 14 no 100.0 100.0 1.082 1.082 0.000 4 0 no 0.000 0 0
1 8 DG Q2 51 no 100.0 100.0 1.690 1.691 0.000 1 0 no 0.035 0 0
1 8 DG Q5' 13 no 100.0 46.4 0.835 1.801 0.966 4 0 yes 1.014 4 15
1 9 DG Q2' 40 no 100.0 100.0 0.301 0.301 0.000 2 0 no 0.000 0 0
1 9 DG Q2 50 no 100.0 100.0 1.655 1.655 0.000 1 0 no 0.000 0 0
1 9 DG Q5' 39 no 93.3 72.4 2.344 3.236 0.892 2 0 yes 2.044 3 6
1 10 DC Q2' 38 no 100.0 79.2 1.475 1.863 0.388 2 0 yes 1.360 3 4
1 10 DC Q5' 37 no 73.3 1.9 0.059 3.077 3.018 2 0 yes 3.001 8 13
1 11 DC Q2' 36 no 100.0 88.8 1.388 1.562 0.175 2 0 yes 1.086 1 3
1 11 DC Q5' 35 yes 100.0 44.5 2.422 5.439 3.017 2 0 yes 2.194 16 24
1 12 DT Q2' 34 no 100.0 97.0 1.259 1.298 0.039 2 0 no 0.641 0 1
1 12 DT Q5' 33 no 86.7 21.9 1.224 5.602 4.378 2 0 yes 3.070 17 25
1 13 DT Q2' 12 no 100.0 62.4 1.114 1.784 0.670 4 0 yes 2.050 3 6
1 13 DT Q5' 11 no 46.7 2.3 0.140 6.047 5.907 4 0 yes 3.272 28 35
1 14 DG Q2' 10 no 100.0 92.3 1.253 1.357 0.105 4 0 yes 1.140 1 1
1 14 DG Q2 49 no 100.0 99.8 2.062 2.067 0.004 1 0 no 0.075 0 0
1 14 DG Q5' 9 no 100.0 56.0 1.044 1.864 0.820 4 0 yes 1.545 4 17
1 15 DG Q2' 8 no 100.0 80.6 1.068 1.325 0.256 4 0 yes 1.295 1 4
1 15 DG Q2 48 no 100.0 100.0 1.698 1.698 0.000 1 0 no 0.000 0 0
1 15 DG Q5' 7 yes 86.7 20.0 0.348 1.737 1.389 4 0 yes 1.518 11 22
1 16 DG Q2' 32 no 100.0 98.9 1.281 1.295 0.014 2 0 no 0.347 0 0
1 16 DG Q2 47 no 100.0 100.0 2.340 2.340 0.001 1 0 no 0.034 0 0
1 16 DG Q5' 31 no 100.0 100.0 2.984 2.984 0.000 2 0 no 0.039 0 0
1 17 DC Q2' 30 no 100.0 100.0 0.906 0.906 0.000 2 0 no 0.000 0 0
1 17 DC Q5' 29 yes 100.0 43.1 1.385 3.214 1.830 2 0 yes 1.788 14 16
1 18 DG Q2' 6 no 100.0 100.0 0.625 0.625 0.000 4 0 no 0.000 0 0
1 18 DG Q2 46 no 100.0 100.0 2.746 2.748 0.001 1 0 no 0.043 0 0
1 18 DG Q5' 5 yes 100.0 30.3 0.880 2.910 2.030 4 0 yes 1.307 15 30
1 19 DG Q2' 4 no 100.0 100.0 1.376 1.376 0.000 4 0 no 0.000 0 0
1 19 DG Q2 45 no 100.0 100.0 1.491 1.491 0.000 1 0 no 0.000 0 0
1 19 DG Q5' 3 yes 100.0 30.0 0.693 2.309 1.617 4 0 yes 1.076 13 30
1 20 DG Q2' 28 no 100.0 100.0 0.926 0.926 0.000 2 0 no 0.000 0 0
1 20 DG Q2 44 no 100.0 100.0 1.679 1.679 0.000 1 0 no 0.000 0 0
1 20 DG Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 DG Q2' 2 no 100.0 88.6 1.654 1.868 0.214 4 0 yes 1.231 1 3
1 21 DG Q5' 1 no 93.3 18.3 1.699 9.292 7.593 4 0 yes 3.311 24 33
1 22 DT Q2' 26 no 100.0 87.6 2.659 3.035 0.377 2 0 yes 1.367 1 14
1 22 DT Q5' 25 yes 93.3 30.6 1.684 5.495 3.811 2 0 yes 1.935 14 29
stop_
save_
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