NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
511569 |
2rrq   |
11437 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 10.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.485
_Stereo_assign_list.Total_e_high_states 32.134
_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' 27 no 100.0 100.0 2.014 2.014 0.000 3 0 no 0.015 0 0
1 1 DC Q4 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 DC Q2' 26 no 100.0 87.7 1.373 1.566 0.193 3 0 no 0.649 0 7
1 2 DC Q4 15 no 100.0 100.0 0.004 0.004 0.000 5 2 no 0.097 0 0
1 3 DT Q2' 13 no 100.0 83.4 0.906 1.086 0.180 5 0 no 0.666 0 4
1 4 DT Q2' 19 no 100.0 99.9 0.418 0.418 0.000 4 0 no 0.062 0 0
1 5 DC Q2' 25 no 100.0 66.2 0.062 0.094 0.032 3 0 no 0.152 0 0
1 5 DC Q4 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 DA Q2' 1 no 40.0 34.6 0.097 0.280 0.183 10 0 no 0.418 0 0
1 6 DA Q6 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DT Q2' 12 no 100.0 95.7 0.848 0.886 0.038 5 0 no 0.247 0 0
1 9 DA Q2' 11 no 100.0 99.8 0.880 0.881 0.002 5 0 no 0.078 0 0
1 10 DC Q2' 10 no 100.0 100.0 0.721 0.721 0.000 5 0 no 0.060 0 0
1 10 DC Q4 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 DA Q2' 4 no 100.0 48.0 1.548 3.227 1.679 7 0 yes 1.070 3 40
1 12 DT Q2' 9 no 100.0 92.5 0.166 0.179 0.013 5 0 no 0.187 0 0
1 13 DC Q2' 23 no 100.0 99.4 1.032 1.038 0.006 3 0 no 0.072 0 0
1 13 DC Q4 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 DC Q4 29 no 5.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
2 1 DG Q2' 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 2 DG Q2' 36 no 100.0 99.1 0.580 0.585 0.005 1 0 no 0.086 0 0
2 3 DA Q2' 3 no 100.0 66.0 2.786 4.219 1.433 8 1 yes 0.996 0 40
2 3 DA Q6 18 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
2 4 DT Q2' 5 no 100.0 99.9 3.103 3.104 0.002 7 1 no 0.067 0 0
2 5 DG Q2' 8 no 100.0 65.4 1.812 2.771 0.959 5 0 yes 0.911 0 33
2 6 DT Q2' 7 no 100.0 99.9 0.367 0.367 0.000 5 0 no 0.061 0 0
2 7 DA Q2' 17 no 100.0 96.4 2.456 2.547 0.091 4 0 no 0.280 0 0
2 7 DA Q6 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 DA Q2' 6 no 100.0 61.8 0.890 1.441 0.551 5 0 yes 0.797 0 18
2 8 DA Q6 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 DT Q2' 2 no 100.0 96.3 0.478 0.496 0.018 8 0 no 0.191 0 0
2 10 DG Q2' 22 no 100.0 99.7 0.249 0.249 0.001 3 0 no 0.055 0 0
2 11 DA Q2' 16 no 100.0 95.0 1.124 1.183 0.060 4 0 no 0.266 0 0
2 11 DA Q6 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 12 DA Q2' 21 no 100.0 98.2 1.813 1.846 0.034 3 0 no 0.199 0 0
2 12 DA Q6 14 no 100.0 0.0 0.000 0.002 0.002 5 1 no 0.062 0 0
2 13 DG Q2' 20 no 100.0 98.5 0.240 0.243 0.004 3 0 no 0.096 0 0
2 14 DG Q2' 28 no 100.0 100.0 0.677 0.677 0.000 2 0 no 0.036 0 0
stop_
save_
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