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 |
|
|
377404 |
1g6e   |
4833 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g6e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.5
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 2.829
_Stereo_assign_list.Total_e_high_states 44.909
_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 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASN QD 58 no 76.7 96.0 0.354 0.369 0.015 3 0 no 0.297 0 0
1 11 SER QB 12 no 96.7 0.0 0.000 0.150 0.150 12 4 no 0.693 0 4
1 12 TYR QB 57 no 100.0 94.5 0.395 0.418 0.023 3 0 no 0.375 0 0
1 13 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 6 no 100.0 100.0 4.437 4.437 0.000 16 5 no 0.000 0 0
1 14 GLU QB 35 no 100.0 99.3 0.355 0.358 0.002 5 0 no 0.089 0 0
1 15 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 13 no 100.0 100.0 0.153 0.153 0.000 11 4 no 0.000 0 0
1 17 ASN QD 31 no 83.3 93.2 0.064 0.068 0.005 6 0 no 0.128 0 0
1 18 ASN QD 87 no 100.0 100.0 2.177 2.177 0.000 2 2 no 0.000 0 0
1 19 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 80 no 100.0 100.0 0.199 0.199 0.000 2 0 no 0.000 0 0
1 21 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 25 no 100.0 99.6 2.447 2.457 0.010 7 2 no 0.150 0 0
1 24 LEU QB 19 no 100.0 75.2 0.353 0.469 0.116 9 0 no 0.429 0 0
1 24 LEU QD 56 no 80.0 100.0 0.448 0.448 0.000 3 0 no 0.000 0 0
1 25 CYS QB 22 no 100.0 100.0 0.211 0.211 0.000 8 0 no 0.000 0 0
1 26 PHE QB 78 no 100.0 100.0 0.441 0.441 0.000 2 0 no 0.000 0 0
1 28 ASN QB 34 no 100.0 69.5 1.901 2.733 0.832 5 0 yes 1.239 8 29
1 30 GLY QA 30 no 96.7 99.4 0.851 0.857 0.005 6 0 no 0.330 0 0
1 32 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 2 no 100.0 100.0 1.886 1.886 0.000 26 4 no 0.000 0 0
1 36 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 TYR QB 76 no 100.0 100.0 0.607 0.607 0.000 2 0 no 0.000 0 0
1 38 GLY QA 55 no 100.0 100.0 0.121 0.121 0.000 3 0 no 0.000 0 0
1 39 VAL QG 4 no 36.7 100.0 0.006 0.006 0.000 24 8 no 0.000 0 0
1 40 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QD 10 no 100.0 64.7 0.366 0.566 0.200 12 2 yes 0.631 0 15
1 41 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 43 GLU QB 73 no 100.0 100.0 0.338 0.338 0.000 2 0 no 0.000 0 0
1 43 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 44 SER QB 8 no 100.0 93.3 0.473 0.507 0.034 14 8 no 0.303 0 0
1 46 ASN QB 18 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.108 0 0
1 46 ASN QD 86 no 100.0 99.7 0.438 0.439 0.001 2 2 no 0.108 0 0
1 47 ASN QB 23 no 100.0 94.4 1.368 1.449 0.081 8 3 no 0.305 0 0
1 47 ASN QD 16 no 100.0 94.7 1.425 1.504 0.079 10 3 no 0.305 0 0
1 48 VAL QG 1 no 100.0 100.0 1.158 1.158 0.000 27 9 no 0.000 0 0
1 49 VAL QG 26 no 100.0 100.0 3.541 3.541 0.000 7 6 no 0.000 0 0
1 51 LEU QB 54 no 100.0 100.0 0.093 0.093 0.000 3 0 no 0.000 0 0
1 51 LEU QD 5 no 100.0 100.0 6.191 6.191 0.000 24 9 no 0.000 0 0
1 52 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 52 GLN QE 21 no 76.7 68.7 0.107 0.155 0.049 9 6 no 0.286 0 0
1 52 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PHE QB 14 no 100.0 100.0 1.570 1.570 0.000 10 0 no 0.005 0 0
1 54 GLN QB 15 no 100.0 0.0 0.000 0.663 0.663 10 2 yes 0.922 0 30
1 54 GLN QE 11 no 100.0 99.9 2.475 2.478 0.003 12 4 no 0.106 0 0
1 54 GLN QG 17 no 100.0 0.0 0.000 0.259 0.259 10 4 yes 0.647 0 18
1 55 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 56 ASN QB 53 no 100.0 100.0 0.131 0.131 0.000 3 0 no 0.000 0 0
1 57 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LEU QD 37 no 100.0 100.0 1.565 1.565 0.000 5 2 no 0.000 0 0
1 58 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 48 no 100.0 0.0 0.000 0.049 0.049 4 2 no 0.286 0 0
1 62 LEU QD 9 no 100.0 100.0 2.468 2.468 0.000 13 11 no 0.000 0 0
1 63 GLU QB 68 no 0.0 0.0 0.000 0.168 0.168 2 0 no 0.368 0 0
1 63 GLU QG 67 no 0.0 0.0 0.000 0.047 0.047 2 0 no 0.280 0 0
1 65 ILE QG 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 67 LEU QB 51 no 100.0 0.0 0.000 0.034 0.034 4 4 no 0.303 0 0
1 67 LEU QD 7 no 3.3 100.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 68 GLN QB 65 no 100.0 99.9 0.157 0.157 0.000 2 0 no 0.040 0 0
1 68 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LYS QB 24 no 100.0 100.0 0.061 0.061 0.000 7 0 no 0.000 0 0
1 69 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 GLY QA 88 no 96.7 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 72 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 75 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 61 no 100.0 99.9 0.508 0.508 0.001 2 0 no 0.054 0 0
1 77 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LEU QB 52 no 100.0 100.0 0.108 0.108 0.000 3 0 no 0.000 0 0
1 82 LEU QD 20 no 100.0 100.0 0.069 0.069 0.000 9 2 no 0.000 0 0
1 84 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 85 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 32 no 100.0 100.0 0.064 0.064 0.000 6 3 no 0.000 0 0
stop_
save_
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