NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378515 |
1hdl   |
4910 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hdl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 9.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 14.6
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 23.745
_Stereo_assign_list.Total_e_high_states 64.799
_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 ASN QB 29 no 4.8 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLN QB 24 yes 85.7 51.2 0.120 0.234 0.114 4 0 yes 1.177 1 2
1 11 PHE QB 7 no 95.2 22.2 0.605 2.726 2.121 8 2 yes 2.034 14 14
1 12 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 14 no 100.0 84.2 1.955 2.322 0.367 6 2 no 0.092 0 0
1 15 MET QB 6 no 33.3 9.7 0.179 1.842 1.663 8 1 no 0.864 0 12
1 15 MET QG 5 no 66.7 40.3 0.725 1.798 1.072 8 0 yes 1.348 11 21
1 16 LYS QG 40 no 85.7 78.0 0.073 0.094 0.021 1 0 no 0.709 0 3
1 17 ASN QB 3 no 100.0 99.9 0.390 0.390 0.000 11 4 no 0.020 0 0
1 17 ASN QD 10 no 38.1 100.0 0.746 0.746 0.000 7 4 no 0.018 0 0
1 18 GLY QA 23 no 100.0 100.0 0.052 0.052 0.000 4 0 no 0.259 0 0
1 19 LYS QB 35 no 33.3 93.8 0.006 0.006 0.000 2 0 no 0.050 0 0
1 20 LEU QB 30 yes 100.0 93.4 1.479 1.583 0.104 3 1 no 0.853 0 4
1 20 LEU QD 1 no 66.7 38.7 4.744 12.253 7.509 20 4 yes 3.378 78 115
1 23 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 PRO QD 34 no 95.2 99.8 0.026 0.027 0.000 2 0 no 0.019 0 0
1 24 GLN QE 28 no 100.0 100.0 1.833 1.833 0.000 3 0 no 0.029 0 0
1 24 GLN QG 33 no 76.2 97.2 0.666 0.685 0.019 2 0 no 0.572 0 1
1 27 LYS QB 15 no 100.0 99.8 0.696 0.697 0.001 5 0 no 0.042 0 0
1 27 LYS QG 27 no 52.4 7.4 0.001 0.009 0.008 3 0 no 0.186 0 0
1 28 PHE QB 22 no 100.0 99.9 0.795 0.795 0.000 4 0 no 0.055 0 0
1 29 PHE QB 21 no 4.8 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLN QE 37 no 100.0 100.0 0.084 0.084 0.000 2 2 no 0.502 0 1
1 30 GLN QG 13 no 61.9 40.9 0.140 0.342 0.202 6 2 no 0.804 0 6
1 31 SER QB 26 no 33.3 40.5 0.078 0.192 0.114 3 0 no 0.815 0 4
1 32 LEU QD 25 no 66.7 86.8 4.729 5.450 0.721 3 0 yes 2.205 4 9
1 34 GLY QA 4 no 100.0 99.8 1.899 1.902 0.003 10 3 no 0.068 0 0
1 36 MET QB 12 yes 100.0 99.8 1.845 1.849 0.004 6 0 no 0.077 0 0
1 36 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 37 PHE QB 8 no 100.0 99.9 4.673 4.676 0.003 8 3 no 0.080 0 0
1 38 ILE QG 20 no 57.1 97.0 0.017 0.017 0.001 4 0 no 0.100 0 0
1 39 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASN QD 18 no 100.0 100.0 0.993 0.993 0.000 4 0 no 0.023 0 0
1 40 LYS QB 11 no 71.4 20.8 0.014 0.066 0.052 6 0 no 0.564 0 2
1 41 CYS QB 2 no 100.0 99.7 0.330 0.331 0.001 11 0 no 0.035 0 0
1 46 MET QG 17 no 100.0 68.1 5.572 8.177 2.606 5 1 no 0.029 0 0
1 47 ILE QG 31 yes 100.0 100.0 0.509 0.509 0.000 2 0 no 0.004 0 0
1 48 LEU QD 9 no 66.7 44.0 4.721 10.740 6.019 7 4 yes 2.208 40 61
1 49 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLU QG 16 no 38.1 26.1 0.360 1.378 1.018 5 1 no 0.860 0 10
stop_
save_
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