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 |
|
|
649392 |
6pv2   |
30643 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pv2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 13.8
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 17.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.025
_Stereo_assign_list.Total_e_high_states 49.791
_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 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 PRO QB 16 no 100.0 95.8 0.186 0.194 0.008 7 2 no 0.204 0 0
1 2 PRO QD 14 no 20.0 100.0 0.005 0.005 0.000 8 4 no 0.000 0 0
1 2 PRO QG 12 no 20.0 100.0 0.018 0.018 0.000 9 5 no 0.000 0 0
1 3 PHE QB 5 no 100.0 89.6 0.284 0.316 0.033 15 7 no 0.000 0 0
1 5 CYS QB 4 no 100.0 90.1 2.777 3.082 0.305 16 4 no 0.750 0 4
1 7 TRP QB 7 yes 100.0 73.4 0.415 0.565 0.150 11 0 no 0.633 0 1
1 9 CYS QB 11 no 100.0 85.8 5.256 6.130 0.873 9 0 yes 1.336 2 13
1 10 GLY QA 15 no 100.0 91.0 3.160 3.474 0.314 7 0 yes 1.190 1 2
1 12 ARG QG 10 no 40.0 5.8 0.009 0.145 0.137 9 0 no 0.486 0 0
1 13 PHE QB 2 no 100.0 87.9 6.269 7.131 0.862 18 5 no 0.953 0 1
1 15 ARG QD 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 ARG QG 13 yes 90.0 43.8 0.238 0.543 0.305 8 3 yes 0.857 0 5
1 16 SER QB 9 no 60.0 7.9 0.019 0.245 0.226 9 0 no 0.924 0 2
1 17 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 20 yes 100.0 82.4 0.787 0.954 0.168 6 1 no 0.953 0 1
1 19 LEU QB 3 no 100.0 81.4 1.300 1.596 0.297 17 5 yes 0.623 0 6
1 19 LEU QD 1 no 100.0 100.0 19.713 19.713 0.000 25 8 no 0.000 0 0
1 20 GLN QG 27 no 70.0 19.5 0.240 1.233 0.992 2 0 yes 1.839 3 10
1 21 ARG QB 17 no 100.0 33.0 0.048 0.144 0.097 7 3 no 0.622 0 2
1 21 ARG QD 23 no 60.0 31.7 0.029 0.092 0.063 4 2 no 0.622 0 2
1 22 HIS QB 6 no 100.0 100.0 1.300 1.300 0.000 13 3 no 0.000 0 0
1 23 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 ARG QB 26 no 80.0 99.0 0.400 0.404 0.004 3 1 no 0.166 0 0
1 24 ARG QG 21 no 10.0 4.3 0.004 0.084 0.080 5 0 no 0.654 0 2
1 26 HIS QB 8 yes 100.0 95.4 2.311 2.422 0.111 9 0 no 0.760 0 1
1 28 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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