NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373754 |
1dx8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dx8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 20.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 9.3
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 2.885
_Stereo_assign_list.Total_e_high_states 34.599
_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 4 ASP QB 34 no 61.9 58.3 0.382 0.655 0.273 2 0 no 0.938 0 8
1 6 GLY QA 13 no 100.0 99.5 0.647 0.650 0.003 7 1 no 0.084 0 0
1 10 CYS QB 7 no 100.0 99.3 1.367 1.377 0.010 9 0 no 0.103 0 0
1 11 GLU QB 33 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.076 0 0
1 13 CYS QB 19 no 100.0 100.0 0.082 0.082 0.000 5 0 no 0.000 0 0
1 14 GLY QA 27 no 100.0 100.0 0.132 0.132 0.000 3 0 no 0.000 0 0
1 16 ILE QG 26 no 61.9 57.2 0.535 0.936 0.401 3 0 yes 1.091 3 10
1 18 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 19 PRO QB 10 yes 100.0 98.3 1.280 1.302 0.022 8 1 no 0.193 0 0
1 19 PRO QD 6 no 100.0 100.0 0.402 0.402 0.000 9 0 no 0.014 0 0
1 24 LYS QB 25 yes 100.0 99.9 0.170 0.170 0.000 3 0 no 0.040 0 0
1 27 GLY QA 42 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.055 0 0
1 28 ILE QG 35 no 100.0 100.0 1.199 1.199 0.000 2 1 no 0.020 0 0
1 29 PRO QD 41 no 95.2 100.0 0.078 0.078 0.000 1 0 no 0.000 0 0
1 30 PRO QB 21 no 100.0 100.0 0.040 0.040 0.000 4 0 no 0.308 0 0
1 31 GLY QA 31 no 100.0 100.0 0.936 0.936 0.000 2 0 no 0.000 0 0
1 33 PRO QB 17 yes 100.0 72.9 2.406 3.301 0.895 6 2 yes 2.495 2 2
1 33 PRO QG 43 no 66.7 100.0 0.056 0.056 0.000 1 1 no 0.000 0 0
1 34 PHE QB 5 no 100.0 98.9 0.501 0.507 0.005 10 0 no 0.098 0 0
1 35 VAL QG 28 yes 95.2 77.3 1.385 1.792 0.407 3 2 yes 1.014 2 3
1 36 ASP QB 12 no 61.9 100.0 0.050 0.050 0.000 7 1 no 0.007 0 0
1 37 LEU QD 1 no 100.0 97.1 13.832 14.241 0.409 26 4 no 0.046 0 0
1 38 SER QB 30 no 42.9 33.3 0.160 0.481 0.321 2 0 yes 1.518 3 6
1 39 ASP QB 40 no 42.9 44.0 0.028 0.065 0.036 1 0 no 0.477 0 0
1 40 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 PHE QB 2 yes 100.0 98.9 0.924 0.934 0.010 16 6 no 0.117 0 0
1 42 MET QB 18 no 100.0 96.3 0.041 0.042 0.002 5 0 no 0.261 0 0
1 44 PRO QB 16 yes 100.0 100.0 0.508 0.508 0.000 6 0 no 0.002 0 0
1 44 PRO QD 3 yes 100.0 100.0 1.448 1.449 0.000 13 0 no 0.033 0 0
1 44 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 SER QB 15 no 81.0 95.1 0.000 0.000 0.000 6 0 no 0.053 0 0
1 49 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 PRO QD 37 no 100.0 0.0 0.000 0.052 0.052 2 2 no 0.684 0 1
1 50 LYS QB 8 no 100.0 99.5 2.017 2.026 0.009 9 4 no 0.117 0 0
1 50 LYS QE 9 yes 95.2 99.6 0.127 0.128 0.000 8 1 no 0.101 0 0
1 50 LYS QG 14 no 95.2 100.0 0.162 0.162 0.000 6 0 no 0.019 0 0
1 51 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 GLN QE 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.037 0 0
1 52 GLN QG 36 no 100.0 100.0 0.052 0.052 0.000 2 2 no 0.684 0 1
1 53 PHE QB 4 yes 100.0 99.7 0.768 0.770 0.002 10 0 no 0.086 0 0
1 55 SER QB 20 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.182 0 0
stop_
save_
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