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 |
|
|
470293 |
1ak8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ak8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 15.9
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 21.892
_Stereo_assign_list.Total_e_high_states 82.748
_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 ASP QB 61 no 56.5 36.5 0.025 0.068 0.043 5 0 no 0.434 0 0
1 4 GLN QB 49 no 56.5 23.6 0.037 0.157 0.120 8 0 no 0.591 0 2
1 5 LEU QB 43 no 100.0 99.6 1.173 1.177 0.004 9 1 no 0.121 0 0
1 7 GLU QG 59 no 100.0 97.1 0.035 0.036 0.001 6 0 no 0.092 0 0
1 8 GLU QB 31 no 100.0 99.3 0.609 0.613 0.004 10 4 no 0.075 0 0
1 8 GLU QG 52 no 100.0 100.0 0.572 0.572 0.000 8 4 no 0.020 0 0
1 9 GLN QB 42 no 100.0 99.9 3.355 3.357 0.003 9 1 no 0.103 0 0
1 9 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ILE QG 28 no 100.0 92.1 1.302 1.413 0.112 10 1 no 0.350 0 0
1 12 GLU QB 23 no 100.0 100.0 2.597 2.597 0.000 11 4 no 0.005 0 0
1 12 GLU QG 46 no 100.0 99.9 0.908 0.909 0.001 9 4 no 0.063 0 0
1 13 PHE QB 7 no 100.0 99.9 2.229 2.231 0.002 18 2 no 0.088 0 0
1 14 LYS QG 16 no 100.0 98.9 0.938 0.948 0.010 14 0 no 0.137 0 0
1 15 GLU QB 30 no 100.0 99.6 0.357 0.358 0.001 10 4 no 0.049 0 0
1 15 GLU QG 51 no 100.0 99.8 0.492 0.493 0.001 8 4 no 0.047 0 0
1 17 PHE QB 10 no 100.0 98.0 0.564 0.576 0.012 17 0 no 0.122 0 0
1 19 LEU QD 17 no 100.0 100.0 0.633 0.633 0.000 13 1 no 0.000 0 0
1 20 PHE QB 11 no 100.0 99.9 2.965 2.969 0.004 17 2 no 0.073 0 0
1 21 ASP QB 22 no 100.0 100.0 0.963 0.963 0.000 12 2 no 0.057 0 0
1 25 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 55 no 100.0 100.0 0.091 0.091 0.000 7 0 no 0.012 0 0
1 28 ILE QG 13 no 100.0 99.8 4.448 4.457 0.009 16 3 no 0.142 0 0
1 31 LYS QB 41 no 47.8 93.1 0.145 0.156 0.011 9 1 yes 1.117 3 3
1 31 LYS QD 60 no 69.6 27.7 0.184 0.663 0.479 6 1 yes 1.138 3 9
1 32 GLU QB 27 no 100.0 53.7 0.004 0.008 0.004 10 0 no 0.103 0 0
1 33 LEU QB 9 no 100.0 98.3 0.201 0.205 0.004 18 5 no 0.099 0 0
1 33 LEU QD 1 no 100.0 100.0 0.151 0.151 0.000 33 13 no 0.000 0 0
1 34 GLY QA 33 no 100.0 100.0 0.563 0.563 0.000 10 5 no 0.000 0 0
1 36 VAL QG 5 no 100.0 100.0 0.631 0.631 0.000 23 2 no 0.000 0 0
1 37 MET QB 20 no 100.0 99.5 1.212 1.217 0.006 13 6 no 0.071 0 0
1 37 MET QG 35 no 100.0 99.4 1.015 1.022 0.006 10 6 no 0.128 0 0
1 38 ARG QD 54 no 52.2 8.8 0.009 0.100 0.091 7 0 no 0.345 0 0
1 40 LEU QB 40 no 69.6 53.9 1.463 2.714 1.251 9 1 yes 2.751 15 26
1 41 GLY QA 63 no 100.0 91.7 0.070 0.077 0.006 4 0 no 0.126 0 0
1 42 GLN QB 45 no 100.0 99.3 0.407 0.410 0.003 9 2 no 0.113 0 0
1 42 GLN QE 64 no 52.2 4.2 0.112 2.687 2.574 4 1 yes 1.400 5 16
1 43 ASN QB 47 no 52.2 38.9 0.048 0.124 0.075 9 5 no 0.535 0 1
1 43 ASN QD 62 no 100.0 94.6 1.238 1.309 0.071 5 4 no 0.535 0 1
1 44 PRO QB 56 no 100.0 25.4 1.292 5.097 3.804 7 4 yes 1.023 23 49
1 44 PRO QD 29 no 100.0 17.8 0.806 4.521 3.716 10 4 yes 1.739 23 46
1 49 LEU QB 14 no 100.0 99.6 1.147 1.151 0.004 16 5 no 0.072 0 0
1 49 LEU QD 3 no 100.0 100.0 2.253 2.253 0.000 31 13 no 0.000 0 0
1 50 GLN QE 38 no 100.0 100.0 0.864 0.864 0.000 9 0 no 0.026 0 0
1 51 ASP QB 37 no 100.0 99.3 1.753 1.765 0.012 9 0 no 0.155 0 0
1 52 MET QB 19 no 100.0 99.6 0.436 0.438 0.002 13 5 no 0.146 0 0
1 52 MET QG 32 no 100.0 95.3 0.470 0.493 0.023 10 5 no 0.183 0 0
1 53 ILE QG 12 no 100.0 96.8 0.805 0.832 0.027 17 3 no 0.205 0 0
1 54 ASN QD 58 no 95.7 100.0 0.398 0.398 0.000 6 0 no 0.000 0 0
1 55 GLU QB 24 no 100.0 97.1 0.471 0.485 0.014 11 5 no 0.201 0 0
1 55 GLU QG 50 no 100.0 97.8 0.395 0.404 0.009 8 4 no 0.201 0 0
1 56 VAL QG 4 no 100.0 100.0 5.276 5.276 0.000 26 7 no 0.000 0 0
1 59 ASP QB 67 no 87.0 90.9 0.006 0.007 0.001 2 0 no 0.119 0 0
1 60 GLY QA 53 no 100.0 99.9 1.757 1.759 0.002 7 0 no 0.071 0 0
1 61 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 6 no 100.0 37.9 0.009 0.023 0.014 20 3 no 0.203 0 0
1 65 ASP QB 48 yes 100.0 76.1 0.158 0.207 0.050 8 0 no 0.248 0 0
1 66 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 67 PRO QB 26 no 100.0 43.4 2.679 6.171 3.492 11 7 yes 0.822 0 46
1 67 PRO QD 15 no 100.0 32.0 1.529 4.771 3.242 15 10 yes 1.054 46 92
1 67 PRO QG 25 no 100.0 54.9 1.174 2.141 0.966 11 7 yes 0.603 0 23
1 68 GLU QB 39 no 100.0 100.0 0.193 0.193 0.000 9 1 no 0.000 0 0
1 70 LEU QB 8 no 100.0 15.7 0.227 1.448 1.220 18 4 yes 1.073 10 23
1 70 LEU QD 2 no 100.0 100.0 2.315 2.315 0.000 32 7 no 0.000 0 0
1 72 MET QB 18 no 100.0 98.0 0.365 0.373 0.007 13 5 no 0.114 0 0
1 72 MET QG 34 no 100.0 98.5 0.658 0.667 0.010 10 6 no 0.114 0 0
1 73 MET QG 21 no 100.0 100.0 1.617 1.617 0.000 12 0 no 0.060 0 0
1 75 ARG QB 36 no 60.9 13.2 0.055 0.420 0.365 9 0 yes 1.064 1 15
1 76 LYS QB 57 no 65.2 12.4 0.001 0.004 0.004 6 0 no 0.318 0 0
stop_
save_
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