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 |
|
|
537188 |
2lbi   |
17562 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 73.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 33.690
_Stereo_assign_list.Total_e_high_states 120.492
_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' 4 no 100.0 21.7 1.450 6.685 5.235 10 0 yes 1.748 1 4
1 2 DC Q2' 10 no 100.0 90.3 7.588 8.400 0.812 9 0 yes 0.579 0 1
1 3 DT Q2' 18 no 100.0 78.7 1.571 1.996 0.425 6 0 no 0.444 0 0
1 4 DA Q2' 22 no 100.0 1.4 0.020 1.392 1.373 4 0 yes 1.034 1 1
1 6 DC Q2' 9 no 100.0 80.1 7.828 9.772 1.943 9 0 yes 1.101 1 2
1 7 DG Q2' 17 no 100.0 86.9 2.020 2.323 0.303 6 0 no 0.360 0 0
1 8 DA Q2' 15 no 100.0 66.1 3.234 4.892 1.657 7 0 yes 1.077 1 1
1 9 DG Q2' 13 no 100.0 94.8 3.871 4.085 0.214 8 0 no 0.318 0 0
1 10 DT Q2' 3 no 100.0 64.0 5.987 9.361 3.374 10 0 yes 1.150 2 3
1 11 DC Q2' 8 no 100.0 79.5 5.875 7.385 1.510 9 0 yes 0.763 0 2
2 1 DG Q2' 19 no 100.0 73.9 3.314 4.485 1.171 5 0 yes 0.813 0 1
2 2 DG Q2' 21 no 100.0 52.6 0.617 1.173 0.556 4 0 yes 0.598 0 1
2 3 DA Q2' 7 no 100.0 75.3 1.648 2.190 0.542 9 0 no 0.494 0 0
2 4 DC Q2' 2 no 100.0 87.4 6.648 7.603 0.955 11 0 yes 0.692 0 1
2 5 DT Q2' 1 no 100.0 65.4 7.754 11.862 4.108 11 0 yes 1.368 2 2
2 6 DC Q2' 14 no 100.0 91.0 6.635 7.288 0.653 7 0 yes 0.522 0 1
2 7 DG Q2' 12 no 100.0 90.1 6.335 7.031 0.697 8 0 yes 0.593 0 1
2 8 DC Q2' 6 no 100.0 77.4 7.222 9.331 2.109 9 0 yes 1.100 1 3
2 8 DC Q5' 23 no 100.0 98.5 0.955 0.969 0.014 2 0 no 0.119 0 0
2 9 DT Q2' 11 no 100.0 55.7 2.185 3.920 1.735 8 0 yes 1.273 1 1
2 10 DA Q2' 20 no 100.0 87.7 1.373 1.566 0.193 4 0 no 0.413 0 0
2 11 DG Q2' 5 no 100.0 25.2 1.057 4.189 3.132 9 0 yes 0.901 0 4
2 12 DC Q2' 16 no 100.0 62.3 1.616 2.594 0.978 6 0 yes 0.773 0 1
stop_
save_
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