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 |
|
|
570719 |
2m7d   |
19183 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 25.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 21.181
_Stereo_assign_list.Total_e_high_states 105.107
_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 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 TYR QB 17 no 80.0 83.8 1.047 1.251 0.203 8 2 no 0.086 0 0
1 3 TYR QD 9 no 80.0 74.9 24.550 32.797 8.246 12 9 yes 3.659 36 84
1 3 TYR QE 21 no 80.0 75.7 11.211 14.813 3.601 6 6 yes 1.817 29 36
1 5 GLN QB 23 no 100.0 100.0 1.031 1.031 0.000 4 1 no 0.023 0 0
1 5 GLN QE 25 no 100.0 100.0 0.435 0.436 0.000 3 1 no 0.065 0 0
1 5 GLN QG 19 no 100.0 94.1 0.536 0.569 0.034 6 2 no 0.342 0 0
1 6 TRP QB 5 no 100.0 99.7 2.854 2.863 0.009 12 0 no 0.072 0 0
1 7 LEU QB 4 no 100.0 94.2 1.783 1.892 0.109 14 4 yes 0.669 0 30
1 7 LEU QD 1 no 100.0 81.7 9.259 11.327 2.068 22 10 yes 1.833 24 24
1 9 ASP QB 12 no 100.0 99.9 2.902 2.905 0.004 10 2 no 0.067 0 0
1 11 GLY QA 3 no 100.0 99.9 1.745 1.747 0.002 16 2 no 0.046 0 0
1 12 TRP QB 10 no 100.0 99.7 2.535 2.542 0.007 11 0 no 0.088 0 0
1 14 SER QB 16 no 100.0 99.7 0.650 0.652 0.002 8 2 no 0.046 0 0
1 16 ARG QB 20 no 100.0 96.9 1.876 1.936 0.061 6 3 no 0.257 0 0
1 16 ARG QD 18 no 100.0 95.8 0.042 0.044 0.002 8 6 no 0.096 0 0
1 16 ARG QG 14 no 100.0 99.9 1.418 1.419 0.002 10 5 no 0.096 0 0
1 17 PRO QB 6 no 100.0 99.8 4.937 4.946 0.009 12 5 no 0.112 0 0
1 17 PRO QD 7 no 100.0 98.8 1.337 1.353 0.016 12 8 no 0.104 0 0
1 17 PRO QG 24 no 100.0 100.0 0.236 0.236 0.000 4 3 no 0.000 0 0
1 18 PRO QB 2 no 100.0 42.8 1.942 4.539 2.596 20 14 yes 2.229 24 24
1 18 PRO QD 13 no 100.0 100.0 2.092 2.093 0.001 10 4 no 0.325 0 0
1 18 PRO QG 15 no 100.0 81.3 1.930 2.374 0.444 9 5 yes 1.562 6 6
1 19 PRO QB 11 no 20.0 33.5 0.988 2.947 1.959 11 5 no 0.537 0 8
1 19 PRO QD 8 no 100.0 80.5 5.615 6.975 1.360 12 9 yes 2.023 12 12
1 19 PRO QG 22 no 100.0 68.6 0.971 1.416 0.445 5 4 no 0.226 0 0
1 20 SER QB 27 no 20.0 97.8 0.003 0.004 0.000 1 0 no 0.047 0 0
stop_
save_
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