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 |
|
|
377312 |
1g7z   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g7z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 66.7
_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 5.374
_Stereo_assign_list.Total_e_high_states 196.597
_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' 6 yes 100.0 99.6 5.990 6.013 0.023 16 2 no 0.118 0 0
1 1 DC Q4 42 yes 100.0 100.0 1.632 1.632 0.000 1 0 no 0.000 0 0
1 2 DG Q2' 8 yes 100.0 92.2 9.432 10.225 0.793 16 4 no 0.110 0 0
1 2 DG Q2 41 yes 100.0 100.0 2.445 2.445 0.000 1 0 no 0.000 0 0
1 2 DG Q5' 16 no 100.0 99.7 4.943 4.957 0.014 13 4 no 0.096 0 0
1 3 DC Q2' 14 yes 100.0 100.0 6.775 6.775 0.001 14 3 no 0.056 0 0
1 3 DC Q4 40 yes 100.0 100.0 2.314 2.314 0.000 1 0 no 0.000 0 0
1 3 DC Q5' 24 no 100.0 99.5 2.902 2.917 0.014 8 2 no 0.107 0 0
1 4 DT Q2' 12 yes 100.0 99.9 4.366 4.370 0.004 14 2 no 0.068 0 0
1 4 DT Q5' 26 no 100.0 99.7 1.356 1.359 0.004 5 2 no 0.066 0 0
1 5 DA Q2' 2 yes 100.0 90.7 14.980 16.513 1.533 19 3 no 0.082 0 0
1 5 DA Q5' 18 no 100.0 99.5 0.802 0.807 0.004 9 1 no 0.102 0 0
1 5 DA Q6 39 no 100.0 100.0 2.491 2.491 0.000 1 0 no 0.024 0 0
1 6 DG Q2' 4 yes 100.0 99.7 13.560 13.600 0.041 18 3 no 0.148 0 0
1 6 DG Q2 38 yes 100.0 100.0 2.638 2.638 0.000 1 0 no 0.000 0 0
1 7 DC Q2' 10 yes 100.0 99.9 6.630 6.638 0.008 15 1 no 0.075 0 0
1 7 DC Q4 37 yes 100.0 100.0 2.023 2.023 0.000 1 0 no 0.000 0 0
1 7 DC Q5' 20 no 100.0 99.4 3.645 3.667 0.022 9 3 no 0.106 0 0
1 8 DG Q2' 22 yes 100.0 99.9 2.204 2.205 0.001 8 0 no 0.031 0 0
1 8 DG Q2 36 yes 100.0 100.0 1.567 1.567 0.000 1 0 no 0.000 0 0
1 8 DG Q5' 35 no 100.0 99.9 3.347 3.349 0.002 1 0 no 0.052 0 0
2 1 DC Q2' 5 yes 100.0 99.7 6.267 6.287 0.020 16 2 no 0.108 0 0
2 1 DC Q4 34 yes 100.0 100.0 1.614 1.614 0.000 1 0 no 0.000 0 0
2 2 DG Q2' 7 yes 100.0 94.5 9.109 9.640 0.531 16 4 no 0.116 0 0
2 2 DG Q2 33 yes 100.0 100.0 2.474 2.474 0.000 1 0 no 0.001 0 0
2 2 DG Q5' 15 no 100.0 99.7 4.763 4.777 0.014 13 4 no 0.089 0 0
2 3 DC Q2' 13 yes 100.0 100.0 6.208 6.209 0.001 14 3 no 0.042 0 0
2 3 DC Q4 32 yes 100.0 100.0 2.382 2.382 0.000 1 0 no 0.000 0 0
2 3 DC Q5' 23 no 100.0 99.6 2.929 2.941 0.012 8 2 no 0.100 0 0
2 4 DT Q2' 11 yes 100.0 99.7 4.029 4.041 0.012 14 2 no 0.104 0 0
2 4 DT Q5' 25 no 100.0 99.7 1.305 1.309 0.004 5 2 no 0.061 0 0
2 5 DA Q2' 1 yes 100.0 87.6 15.858 18.098 2.240 19 3 no 0.087 0 0
2 5 DA Q5' 17 no 100.0 98.4 0.763 0.776 0.012 9 1 no 0.212 0 0
2 5 DA Q6 31 no 100.0 100.0 2.607 2.608 0.000 1 0 no 0.028 0 0
2 6 DG Q2' 3 yes 100.0 99.8 13.195 13.219 0.024 18 3 no 0.142 0 0
2 6 DG Q2 30 yes 100.0 100.0 2.579 2.579 0.000 1 0 no 0.000 0 0
2 7 DC Q2' 9 yes 100.0 99.7 6.635 6.656 0.021 15 1 no 0.115 0 0
2 7 DC Q4 29 yes 100.0 100.0 1.978 1.978 0.000 1 0 no 0.000 0 0
2 7 DC Q5' 19 no 100.0 99.6 3.483 3.499 0.016 9 3 no 0.119 0 0
2 8 DG Q2' 21 yes 100.0 99.9 2.144 2.145 0.001 8 0 no 0.036 0 0
2 8 DG Q2 28 yes 100.0 100.0 1.607 1.607 0.000 1 0 no 0.000 0 0
2 8 DG Q5' 27 no 100.0 99.9 3.254 3.256 0.002 1 0 no 0.049 0 0
stop_
save_
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