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 |
|
|
369834 |
1bhr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bhr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.585
_Stereo_assign_list.Total_e_high_states 87.240
_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' 31 no 100.0 100.0 3.215 3.215 0.000 31 12 no 0.000 0 0
1 1 DC Q5' 44 no 100.0 100.0 0.101 0.101 0.000 18 8 no 0.000 0 0
1 2 DG Q2' 18 no 100.0 100.0 3.926 3.926 0.000 36 16 no 0.000 0 0
1 2 DG Q5' 27 no 100.0 100.0 1.889 1.889 0.000 32 16 no 0.000 0 0
1 3 DC Q2' 6 no 100.0 100.0 2.773 2.773 0.000 38 8 no 0.000 0 0
1 3 DC Q5' 25 no 100.0 100.0 1.127 1.127 0.000 32 12 no 0.000 0 0
1 5 DA Q2' 11 no 100.0 100.0 2.870 2.870 0.000 37 12 no 0.000 0 0
1 5 DA Q5' 23 no 100.0 100.0 0.620 0.620 0.000 32 8 no 0.000 0 0
1 6 DA Q2' 3 no 100.0 93.8 2.837 3.025 0.187 41 16 no 0.432 0 0
1 6 DA Q5' 20 no 100.0 100.0 1.538 1.538 0.000 35 14 no 0.000 0 0
1 7 DT Q2' 1 no 100.0 90.4 3.506 3.878 0.373 44 16 yes 0.610 0 1
1 7 DT Q5' 19 no 100.0 100.0 0.978 0.978 0.000 35 12 no 0.000 0 0
1 8 DT Q2' 10 no 100.0 89.2 1.934 2.170 0.235 38 16 no 0.410 0 0
1 8 DT Q5' 33 no 100.0 100.0 1.164 1.164 0.000 29 10 yes 0.818 0 1
1 9 DT Q2' 9 no 100.0 100.0 2.641 2.641 0.000 38 16 no 0.000 0 0
1 9 DT Q5' 28 no 100.0 100.0 1.106 1.106 0.000 31 9 no 0.000 0 0
1 10 DG Q2' 17 no 100.0 100.0 2.082 2.082 0.000 36 16 no 0.000 0 0
1 10 DG Q5' 37 no 100.0 100.0 0.780 0.780 0.000 28 11 no 0.000 0 0
1 11 DC Q2' 13 no 100.0 100.0 4.480 4.480 0.000 37 16 no 0.000 0 0
1 11 DC Q5' 35 no 100.0 100.0 1.170 1.170 0.000 29 12 no 0.000 0 0
1 12 DG Q2' 42 no 100.0 100.0 0.894 0.894 0.000 22 8 no 0.000 0 0
1 12 DG Q5' 40 no 100.0 100.0 1.151 1.151 0.000 26 10 no 0.000 0 0
2 1 DC Q2' 30 no 100.0 100.0 3.232 3.232 0.000 31 12 no 0.000 0 0
2 1 DC Q5' 43 no 100.0 100.0 0.100 0.100 0.000 18 8 no 0.000 0 0
2 2 DG Q2' 16 no 100.0 100.0 3.920 3.920 0.000 36 16 no 0.000 0 0
2 2 DG Q5' 26 no 100.0 100.0 1.864 1.864 0.000 32 16 no 0.000 0 0
2 3 DC Q2' 5 no 100.0 100.0 2.878 2.878 0.000 38 8 no 0.000 0 0
2 3 DC Q5' 24 no 100.0 100.0 1.119 1.119 0.000 32 12 no 0.000 0 0
2 5 DA Q2' 14 no 100.0 100.0 2.837 2.837 0.000 36 12 no 0.000 0 0
2 5 DA Q5' 22 no 100.0 100.0 0.627 0.627 0.000 32 8 no 0.000 0 0
2 6 DA Q2' 4 no 100.0 94.0 2.858 3.041 0.183 40 16 no 0.427 0 0
2 6 DA Q5' 21 no 100.0 100.0 1.515 1.515 0.000 33 14 no 0.000 0 0
2 7 DT Q2' 2 no 100.0 90.7 3.544 3.909 0.365 42 16 yes 0.604 0 1
2 7 DT Q5' 29 no 100.0 100.0 0.965 0.965 0.000 31 12 no 0.000 0 0
2 8 DT Q2' 8 no 100.0 89.0 1.943 2.184 0.241 38 16 no 0.412 0 0
2 8 DT Q5' 39 no 100.0 100.0 1.168 1.168 0.000 26 10 yes 0.818 0 1
2 9 DT Q2' 7 no 100.0 100.0 2.646 2.646 0.000 38 16 no 0.000 0 0
2 9 DT Q5' 32 no 100.0 100.0 1.089 1.089 0.000 30 9 no 0.000 0 0
2 10 DG Q2' 15 no 100.0 100.0 2.088 2.088 0.000 36 16 no 0.000 0 0
2 10 DG Q5' 36 no 100.0 100.0 0.783 0.783 0.000 28 11 no 0.000 0 0
2 11 DC Q2' 12 no 100.0 100.0 4.481 4.481 0.000 37 16 no 0.000 0 0
2 11 DC Q5' 34 no 100.0 100.0 1.170 1.170 0.000 29 12 no 0.000 0 0
2 12 DG Q2' 41 no 100.0 100.0 0.897 0.897 0.000 22 8 no 0.000 0 0
2 12 DG Q5' 38 no 100.0 100.0 1.151 1.151 0.000 26 10 no 0.000 0 0
stop_
save_
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