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 |
|
|
639419 |
6nw8   |
30568 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nw8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 18.2
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 12.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.018
_Stereo_assign_list.Total_e_high_states 28.507
_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 LEU QD 20 no 50.0 27.7 0.584 2.106 1.522 9 3 yes 1.669 6 15
1 2 CYS QB 7 no 80.0 79.9 0.734 0.919 0.184 16 5 no 0.811 0 3
1 3 LEU QD 27 no 60.0 19.7 0.177 0.901 0.724 5 1 yes 2.390 1 11
1 4 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 CYS QB 6 no 60.0 66.4 0.848 1.276 0.429 17 3 no 0.812 0 7
1 6 ARG QB 13 no 70.0 82.5 0.581 0.704 0.124 12 4 no 0.615 0 2
1 7 GLY QA 22 yes 90.0 90.2 0.613 0.679 0.067 9 4 no 0.552 0 2
1 8 GLY QA 19 no 30.0 22.5 0.040 0.177 0.137 9 3 no 0.894 0 2
1 9 ASP QB 16 no 60.0 49.1 0.025 0.051 0.026 11 5 no 0.356 0 0
1 10 TYR QB 11 yes 100.0 84.7 1.249 1.474 0.225 15 7 no 0.093 0 0
1 11 ASP QB 18 no 30.0 70.2 0.073 0.103 0.031 9 2 no 0.566 0 3
1 12 CYS QB 28 no 60.0 95.7 0.755 0.789 0.034 3 1 no 0.374 0 0
1 13 ARG QB 33 no 90.0 88.6 0.937 1.058 0.121 1 1 no 0.811 0 2
1 13 ARG QD 14 no 10.0 80.8 0.038 0.047 0.009 12 5 no 0.302 0 0
1 13 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 ARG QH1 24 no 30.0 45.4 0.206 0.453 0.247 6 3 yes 2.065 1 1
1 14 VAL QG 1 no 70.0 80.4 3.337 4.150 0.813 24 4 yes 1.041 1 36
1 15 LYS QB 15 yes 90.0 92.4 1.444 1.562 0.118 12 8 no 0.576 0 1
1 15 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LYS QE 30 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LYS QG 4 no 100.0 79.7 0.097 0.121 0.025 19 8 no 0.302 0 0
1 16 GLY QA 3 no 80.0 100.0 0.014 0.014 0.000 20 6 no 0.000 0 0
1 18 CYS QB 10 no 90.0 95.7 0.058 0.061 0.003 15 7 no 0.294 0 0
1 19 GLU QB 8 yes 100.0 80.5 1.506 1.871 0.366 16 8 no 0.400 0 0
1 19 GLU QG 9 no 10.0 99.9 0.000 0.000 0.000 15 6 no 0.002 0 0
1 20 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 20 ASN QD 29 yes 100.0 100.0 0.350 0.350 0.000 3 3 no 0.000 0 0
1 21 GLY QA 23 no 60.0 100.0 0.079 0.079 0.000 6 0 no 0.000 0 0
1 22 LYS QB 17 no 20.0 100.0 0.003 0.003 0.000 9 0 no 0.000 0 0
1 23 CYS QB 12 no 60.0 3.9 0.032 0.813 0.782 14 6 no 0.807 0 4
1 24 VAL QG 2 no 100.0 99.6 8.545 8.576 0.031 22 8 no 0.400 0 0
1 25 CYS QB 5 yes 100.0 99.0 0.166 0.168 0.002 19 10 no 0.130 0 0
1 26 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
stop_
save_
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