NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
469487 |
1agg   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1agg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 0.981
_Stereo_assign_list.Total_e_high_states 14.179
_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 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASN QB 39 no 83.3 86.9 0.376 0.432 0.057 2 0 no 0.449 0 0
1 4 CYS QB 10 no 100.0 96.3 0.879 0.913 0.034 7 1 no 0.231 0 0
1 5 ILE QG 12 no 79.2 94.1 0.995 1.058 0.063 6 0 no 0.301 0 0
1 7 GLU QB 7 no 45.8 88.7 0.014 0.016 0.002 8 4 no 0.135 0 0
1 8 ASP QB 11 no 0.0 0.0 0.000 0.070 0.070 6 0 no 0.396 0 0
1 9 TYR QB 21 no 45.8 100.0 0.027 0.027 0.000 3 0 no 0.000 0 0
1 10 GLY QA 6 no 66.7 87.5 0.583 0.667 0.084 8 4 no 0.375 0 0
1 11 LYS QB 38 no 0.0 0.0 0.000 0.065 0.065 2 0 no 0.293 0 0
1 12 CYS QB 4 no 95.8 0.4 0.000 0.005 0.005 9 3 no 0.119 0 0
1 15 GLY QA 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.036 0 0
1 16 GLY QA 17 no 100.0 98.1 1.844 1.879 0.036 5 0 no 0.241 0 0
1 18 LYS QB 36 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.234 0 0
1 19 CYS QB 1 no 100.0 97.4 1.280 1.314 0.034 13 5 no 0.440 0 0
1 20 CYS QB 9 no 100.0 98.5 1.231 1.250 0.019 7 1 no 0.252 0 0
1 21 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 34 no 100.0 40.7 0.019 0.046 0.027 2 0 no 0.213 0 0
1 23 ARG QB 20 no 54.2 18.7 0.002 0.012 0.010 4 4 no 0.440 0 0
1 24 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 24 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 25 CYS QB 3 no 70.8 33.2 0.018 0.055 0.037 9 3 no 0.240 0 0
1 26 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 CYS QB 5 no 100.0 92.3 0.941 1.020 0.079 8 4 no 0.371 0 0
1 28 SER QB 15 no 100.0 98.7 0.924 0.936 0.012 6 4 no 0.126 0 0
1 29 MET QB 30 no 0.0 0.0 0.000 0.024 0.024 2 0 no 0.226 0 0
1 31 GLY QA 14 no 100.0 100.0 3.206 3.206 0.000 6 4 no 0.034 0 0
1 33 ASN QB 13 no 0.0 0.0 0.000 0.006 0.006 6 4 no 0.117 0 0
1 34 CYS QB 16 no 83.3 82.3 0.314 0.381 0.068 5 0 no 0.323 0 0
1 35 GLU QB 19 no 95.8 88.9 0.050 0.057 0.006 4 0 no 0.358 0 0
1 36 CYS QB 2 no 37.5 49.8 0.170 0.342 0.172 9 1 no 0.430 0 0
1 38 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QD 8 no 95.8 92.1 0.318 0.346 0.027 7 0 no 0.328 0 0
1 38 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 MET QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 25 no 20.8 50.6 0.006 0.012 0.006 2 0 no 0.169 0 0
1 45 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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