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 |
|
|
649372 |
6ucp   |
30674 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ucp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 15.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 23.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.008
_Stereo_assign_list.Total_e_high_states 51.209
_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 2 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 2 PRO QD 7 no 100.0 92.6 0.592 0.640 0.048 16 7 no 0.482 0 0
1 2 PRO QG 17 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 3 PHE QB 3 no 100.0 34.1 0.147 0.430 0.284 22 13 yes 0.526 0 10
1 5 CYS QB 6 no 80.0 72.3 1.867 2.583 0.716 17 2 yes 1.573 2 4
1 7 TRP QB 8 yes 100.0 98.6 3.097 3.140 0.043 15 2 no 0.237 0 0
1 9 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 CYS QB 9 no 100.0 68.6 0.378 0.551 0.173 14 4 no 0.657 0 3
1 11 GLY QA 19 no 50.0 6.1 0.028 0.458 0.430 6 0 yes 1.563 1 3
1 12 LYS QD 18 no 90.0 79.7 0.190 0.238 0.048 6 0 no 0.695 0 1
1 14 PHE QB 2 no 100.0 91.7 6.334 6.909 0.575 25 11 no 0.112 0 0
1 16 ARG QD 22 no 20.0 25.9 0.027 0.105 0.078 5 1 no 0.619 0 1
1 17 SER QB 13 no 50.0 65.2 0.004 0.007 0.002 8 0 no 0.240 0 0
1 18 ASP QB 21 no 40.0 73.3 0.004 0.006 0.002 5 1 no 0.112 0 0
1 19 GLU QB 10 yes 100.0 80.5 2.905 3.607 0.702 12 4 yes 1.387 3 6
1 20 LEU QB 4 no 100.0 81.4 1.502 1.845 0.344 21 12 yes 0.721 0 10
1 20 LEU QD 1 no 100.0 99.4 24.752 24.896 0.144 34 11 no 0.866 0 1
1 22 ARG QD 23 no 20.0 0.8 0.000 0.023 0.023 4 0 no 0.400 0 0
1 23 HIS QB 5 no 100.0 88.5 1.353 1.529 0.176 17 2 no 0.496 0 0
1 24 LYS QB 16 yes 100.0 97.9 1.372 1.401 0.029 7 1 no 0.227 0 0
1 24 LYS QE 24 no 30.0 84.7 0.029 0.034 0.005 4 1 no 0.227 0 0
1 25 ARG QG 12 no 90.0 87.1 0.355 0.408 0.053 8 0 no 0.536 0 1
1 27 HIS QB 11 yes 100.0 52.7 1.264 2.398 1.134 11 1 yes 2.009 3 4
1 29 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 31 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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