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 |
|
|
529612 |
2llv   |
18090 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 3.082
_Stereo_assign_list.Total_e_high_states 58.791
_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 PRO QB 54 no 100.0 99.9 0.387 0.387 0.000 2 0 no 0.049 0 0
1 4 LEU QD 65 no 9.5 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 6 LEU QB 64 no 90.5 100.0 0.280 0.280 0.000 1 0 no 0.000 0 0
1 6 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 8 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 LEU QB 18 no 100.0 99.8 3.392 3.397 0.005 10 1 no 0.076 0 0
1 10 PHE QB 1 no 100.0 100.0 0.711 0.712 0.000 24 6 no 0.048 0 0
1 12 ASP QB 12 no 100.0 99.9 0.558 0.559 0.001 12 3 no 0.099 0 0
1 14 ASN QB 13 no 100.0 88.5 0.033 0.037 0.004 12 4 no 0.206 0 0
1 14 ASN QD 30 no 100.0 99.7 0.118 0.118 0.000 8 4 no 0.067 0 0
1 15 LEU QB 15 no 100.0 99.7 0.577 0.579 0.002 11 3 no 0.183 0 0
1 15 LEU QD 16 no 100.0 100.0 3.684 3.684 0.000 11 4 no 0.000 0 0
1 16 ILE QG 25 no 100.0 98.5 1.054 1.070 0.016 9 4 no 0.163 0 0
1 18 ASN QB 7 no 100.0 99.8 2.331 2.336 0.005 17 6 no 0.072 0 0
1 18 ASN QD 29 no 100.0 98.2 0.359 0.366 0.007 8 4 no 0.104 0 0
1 19 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 19 LEU QD 24 no 100.0 66.1 1.384 2.092 0.708 9 3 yes 1.110 1 21
1 20 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ASN QB 5 no 100.0 100.0 1.932 1.933 0.000 17 2 no 0.028 0 0
1 22 ASN QD 37 no 100.0 100.0 0.700 0.700 0.000 5 1 no 0.000 0 0
1 24 LYS QB 45 no 100.0 100.0 0.393 0.393 0.000 3 0 no 0.031 0 0
1 26 SER QB 26 no 100.0 99.4 0.105 0.105 0.001 8 1 no 0.030 0 0
1 28 MET QB 53 no 100.0 72.7 0.092 0.127 0.035 2 0 no 0.212 0 0
1 28 MET QG 40 no 100.0 97.3 0.083 0.086 0.002 4 0 no 0.062 0 0
1 29 MET QB 56 no 100.0 100.0 0.432 0.432 0.000 2 1 no 0.011 0 0
1 29 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LYS QB 52 no 100.0 95.9 0.135 0.141 0.006 2 0 no 0.087 0 0
1 30 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 8 no 100.0 99.8 0.799 0.801 0.002 14 3 no 0.064 0 0
1 32 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QB 33 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.075 0 0
1 33 GLN QE 61 no 4.8 100.0 0.014 0.014 0.000 1 0 no 0.011 0 0
1 33 GLN QG 32 no 100.0 100.0 0.654 0.654 0.000 7 2 no 0.000 0 0
1 34 LEU QB 21 no 100.0 99.8 0.487 0.488 0.001 10 5 no 0.119 0 0
1 34 LEU QD 60 no 9.5 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 35 VAL QG 4 no 100.0 99.5 5.590 5.615 0.025 17 2 no 0.187 0 0
1 37 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QG 50 no 100.0 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0
1 38 LEU QB 22 no 100.0 95.5 0.071 0.075 0.003 9 0 no 0.062 0 0
1 38 LEU QD 14 no 100.0 96.7 11.293 11.685 0.391 11 0 yes 0.829 0 21
1 41 TYR QB 35 no 100.0 99.3 0.935 0.942 0.007 6 3 no 0.099 0 0
1 42 LYS QB 47 no 100.0 99.5 1.997 2.007 0.010 3 1 no 0.149 0 0
1 43 GLN QB 58 no 100.0 100.0 0.170 0.170 0.000 1 0 no 0.000 0 0
1 44 ASN QB 20 no 100.0 100.0 0.043 0.043 0.000 10 2 no 0.000 0 0
1 44 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 ILE QG 3 no 100.0 99.7 2.048 2.055 0.007 17 2 no 0.099 0 0
1 49 GLY QA 6 no 100.0 100.0 0.291 0.291 0.000 17 4 no 0.000 0 0
1 51 ASP QB 55 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.034 0 0
1 52 LEU QB 23 no 100.0 93.7 0.150 0.160 0.010 9 3 no 0.104 0 0
1 52 LEU QD 2 yes 100.0 92.7 0.305 0.329 0.024 18 4 no 0.236 0 0
1 53 PHE QB 31 no 66.7 7.0 0.054 0.764 0.711 7 0 yes 0.856 0 21
1 55 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 ARG QB 38 no 100.0 91.5 0.145 0.158 0.013 4 0 no 0.141 0 0
1 58 LEU QB 9 no 100.0 99.9 0.939 0.940 0.001 13 0 no 0.044 0 0
1 58 LEU QD 11 yes 100.0 99.7 0.484 0.485 0.001 12 2 no 0.091 0 0
1 59 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 MET QB 46 no 100.0 100.0 0.033 0.033 0.000 3 1 no 0.249 0 0
1 65 LEU QB 28 no 100.0 100.0 2.666 2.666 0.000 8 2 no 0.000 0 0
1 65 LEU QD 10 no 100.0 100.0 3.883 3.883 0.000 13 4 no 0.000 0 0
1 66 MET QB 17 no 100.0 97.9 0.684 0.699 0.015 10 1 no 0.180 0 0
1 66 MET QG 27 no 100.0 99.3 0.127 0.128 0.001 8 2 no 0.055 0 0
1 68 VAL QG 34 no 100.0 74.5 1.219 1.637 0.418 6 2 yes 1.024 9 12
1 69 ASP QB 19 no 100.0 71.8 1.408 1.960 0.552 10 2 yes 0.885 0 16
1 70 LEU QB 36 no 85.7 98.6 0.298 0.302 0.004 5 0 no 0.143 0 0
1 70 LEU QD 66 no 71.4 29.1 0.036 0.125 0.089 1 1 yes 1.294 3 14
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