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 |
|
|
644265 |
6l8m   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6l8m
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 0.066
_Stereo_assign_list.Total_e_high_states 25.882
_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' 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 1 DG Q2 52 no 100.0 100.0 1.673 1.673 0.000 1 0 no 0.007 0 0
1 2 DG Q2' 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 DG Q2 51 no 100.0 100.0 2.150 2.150 0.000 1 0 no 0.005 0 0
1 2 DG Q5' 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 DG Q2' 19 no 100.0 57.8 0.012 0.021 0.009 4 0 no 0.267 0 0
1 3 DG Q2 49 no 100.0 100.0 1.653 1.653 0.001 1 0 no 0.056 0 0
1 3 DG Q5' 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 DT Q2' 2 no 100.0 92.5 0.021 0.023 0.002 6 0 no 0.102 0 0
1 4 DT Q5' 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 DC Q2' 17 no 100.0 100.0 0.087 0.087 0.000 4 0 no 0.000 0 0
1 5 DC Q5' 29 no 50.0 99.9 0.363 0.363 0.000 3 0 no 0.044 0 0
1 6 DA Q2' 16 no 100.0 100.0 0.098 0.098 0.000 4 0 no 0.000 0 0
1 6 DA Q5' 28 no 30.0 100.0 0.197 0.197 0.000 3 0 no 0.029 0 0
1 7 DC Q2' 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 7 DC Q5' 27 no 40.0 100.0 0.210 0.210 0.000 3 0 no 0.000 0 0
1 8 DC Q2' 4 no 60.0 93.3 0.031 0.033 0.002 5 0 no 0.139 0 0
1 8 DC Q4 26 no 100.0 100.0 1.713 1.713 0.000 3 0 no 0.029 0 0
1 8 DC Q5' 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 DG Q2' 3 no 20.0 20.0 0.001 0.006 0.005 5 0 no 0.126 0 0
1 9 DG Q2 46 no 100.0 99.9 1.176 1.177 0.001 1 0 no 0.106 0 0
1 9 DG Q5' 45 no 40.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 10 DG Q2' 14 no 90.0 98.6 0.353 0.358 0.005 4 0 no 0.148 0 0
1 10 DG Q2 44 no 100.0 99.9 1.718 1.720 0.002 1 0 no 0.065 0 0
1 11 DG Q2' 25 no 100.0 82.9 0.089 0.107 0.018 3 0 no 0.280 0 0
1 11 DG Q2 43 no 100.0 100.0 1.640 1.641 0.001 1 0 no 0.066 0 0
1 12 DC Q2' 13 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 12 DC Q5' 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 13 DA Q2' 12 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.144 0 0
1 14 DG Q2' 24 no 20.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 14 DG Q2 42 no 100.0 100.0 1.898 1.898 0.000 1 0 no 0.058 0 0
1 14 DG Q5' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 DT Q2' 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 15 DT Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 DG Q2' 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 DG Q2 39 no 100.0 100.0 1.636 1.636 0.000 1 0 no 0.029 0 0
1 16 DG Q5' 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 DG Q2' 23 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.093 0 0
1 17 DG Q2 38 no 100.0 100.0 1.835 1.835 0.000 1 0 no 0.041 0 0
1 17 DG Q5' 30 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 18 DG Q2' 22 no 100.0 100.0 0.030 0.030 0.000 3 0 no 0.451 0 0
1 18 DG Q2 37 no 100.0 100.0 1.716 1.716 0.000 1 0 no 0.000 0 0
1 18 DG Q5' 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 DC Q2' 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 20 DG Q2' 7 no 90.0 95.1 0.131 0.138 0.007 4 0 no 0.231 0 0
1 20 DG Q2 35 no 100.0 100.0 1.994 1.994 0.000 1 0 no 0.029 0 0
1 20 DG Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 DG Q2' 1 no 90.0 95.1 0.116 0.122 0.006 6 0 no 0.122 0 0
1 21 DG Q2 33 no 100.0 100.0 1.617 1.617 0.000 1 0 no 0.015 0 0
1 22 DG Q2' 6 no 100.0 100.0 0.012 0.012 0.000 4 0 no 0.251 0 0
1 22 DG Q2 32 no 100.0 100.0 1.623 1.623 0.001 1 0 no 0.040 0 0
1 22 DG Q5' 5 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
stop_
save_
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