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 |
|
|
437644 |
2k3g   |
15956 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k3g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 7.947
_Stereo_assign_list.Total_e_high_states 88.695
_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 3 GLU QB 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 6 LEU QB 55 no 100.0 100.0 0.843 0.843 0.000 1 0 no 0.000 0 0
1 7 PRO QB 11 no 100.0 99.8 2.230 2.233 0.004 5 0 no 0.100 0 0
1 7 PRO QD 54 no 100.0 100.0 0.131 0.131 0.000 1 0 no 0.000 0 0
1 8 PHE QD 28 no 100.0 99.9 1.592 1.593 0.001 3 1 no 0.074 0 0
1 9 LEU QB 18 no 100.0 99.9 1.145 1.146 0.001 4 1 no 0.094 0 0
1 9 LEU QD 1 no 100.0 75.3 4.900 6.512 1.611 11 0 yes 0.832 0 65
1 10 LYS QB 56 no 9.5 100.0 0.029 0.029 0.000 1 1 no 0.000 0 0
1 10 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 TYR QB 17 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.082 0 0
1 12 TYR QD 37 yes 100.0 99.9 4.390 4.393 0.003 2 0 no 0.094 0 0
1 18 PRO QB 24 no 100.0 100.0 1.219 1.219 0.000 3 0 no 0.000 0 0
1 18 PRO QD 53 no 100.0 100.0 0.466 0.466 0.000 1 0 no 0.000 0 0
1 18 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ASP QB 51 no 100.0 100.0 0.830 0.830 0.000 1 0 no 0.038 0 0
1 26 CYS QB 6 no 100.0 100.0 0.597 0.597 0.000 6 0 no 0.000 0 0
1 29 ASN QB 5 no 85.7 8.2 0.000 0.002 0.002 6 0 no 0.080 0 0
1 30 GLY QA 36 no 100.0 100.0 2.527 2.527 0.000 2 0 no 0.058 0 0
1 31 HIS QB 23 no 100.0 93.2 0.110 0.119 0.008 3 0 no 0.138 0 0
1 32 CYS QB 13 no 100.0 99.8 2.422 2.427 0.005 5 1 no 0.141 0 0
1 33 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 PHE QD 7 yes 85.7 83.1 14.310 17.217 2.907 6 1 yes 3.155 12 12
1 33 PHE QE 27 yes 85.7 83.7 10.898 13.015 2.117 3 1 yes 2.912 6 9
1 36 ILE QG 49 no 100.0 99.7 1.715 1.721 0.005 1 0 no 0.109 0 0
1 37 GLU QB 48 no 100.0 100.0 0.857 0.857 0.000 1 0 no 0.037 0 0
1 38 GLU QB 26 no 100.0 100.0 0.886 0.886 0.000 3 1 no 0.000 0 0
1 39 ASP QB 3 no 100.0 99.9 1.482 1.483 0.001 7 0 no 0.042 0 0
1 41 GLN QB 16 no 100.0 99.9 2.245 2.246 0.002 4 0 no 0.044 0 0
1 42 GLY QA 10 no 100.0 100.0 1.646 1.646 0.000 5 0 no 0.000 0 0
1 46 LEU QB 47 no 100.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0
1 48 SER QB 2 no 100.0 100.0 1.744 1.744 0.000 8 1 no 0.006 0 0
1 49 GLY QA 40 no 100.0 91.9 1.106 1.203 0.097 2 1 no 0.000 0 0
1 50 CYS QB 22 no 100.0 99.9 1.018 1.020 0.001 3 0 no 0.165 0 0
1 51 MET QB 12 no 100.0 77.1 2.122 2.754 0.632 5 1 no 0.165 0 0
1 59 GLN QB 21 no 100.0 100.0 0.442 0.442 0.000 3 0 no 0.024 0 0
1 64 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 PRO QD 35 no 85.7 75.5 0.010 0.013 0.003 2 0 no 0.265 0 0
1 67 GLN QB 15 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.200 0 0
1 73 GLU QB 9 no 100.0 100.0 1.325 1.325 0.000 5 0 no 0.008 0 0
1 75 CYS QB 45 no 100.0 99.9 0.779 0.779 0.001 1 0 no 0.088 0 0
1 76 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QB 33 no 100.0 100.0 0.043 0.043 0.000 2 0 no 0.000 0 0
1 79 LEU QD 25 no 100.0 84.5 2.875 3.404 0.528 3 1 yes 0.739 0 21
1 80 CYS QB 32 no 100.0 99.9 0.886 0.886 0.001 2 0 no 0.042 0 0
1 81 ASN QB 29 no 100.0 100.0 1.395 1.395 0.000 3 2 no 0.064 0 0
1 82 GLN QB 14 no 100.0 100.0 1.486 1.486 0.000 4 0 no 0.000 0 0
1 83 TYR QD 44 no 100.0 100.0 1.016 1.016 0.000 1 0 no 0.006 0 0
1 84 LEU QD 20 no 100.0 100.0 2.890 2.890 0.000 3 0 no 0.000 0 0
1 85 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 PRO QB 8 no 100.0 100.0 1.048 1.048 0.000 5 0 no 0.031 0 0
1 86 PRO QD 19 no 100.0 100.0 1.770 1.770 0.000 3 0 no 0.016 0 0
1 88 LEU QB 42 no 100.0 100.0 0.656 0.656 0.000 1 0 no 0.000 0 0
1 88 LEU QD 4 no 95.2 99.0 0.484 0.489 0.005 7 1 no 0.265 0 0
1 89 PRO QD 31 no 33.3 100.0 0.023 0.023 0.000 2 0 no 0.000 0 0
1 90 PRO QB 41 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.015 0 0
1 95 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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