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 |
|
|
423940 |
2fk4   |
6407 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fk4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 29.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 45.039
_Stereo_assign_list.Total_e_high_states 87.898
_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 5 TYR QB 45 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.216 0 0
1 6 SER QB 32 no 100.0 0.0 0.000 0.226 0.226 6 0 no 0.553 0 3
1 7 LEU QB 44 no 60.0 91.9 0.234 0.255 0.021 4 0 no 0.262 0 0
1 7 LEU QD 15 no 30.0 77.4 0.042 0.055 0.012 11 0 no 0.271 0 0
1 8 TYR QB 61 yes 100.0 100.0 0.143 0.143 0.000 3 0 no 0.000 0 0
1 9 GLY QA 70 no 100.0 99.4 0.026 0.026 0.000 2 0 no 0.513 0 1
1 14 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QE 60 no 70.0 15.7 0.320 2.045 1.724 3 0 yes 1.322 9 13
1 14 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 GLN QG 26 no 100.0 0.0 0.000 0.062 0.062 8 0 no 0.308 0 0
1 16 TYR QB 18 no 20.0 50.3 0.019 0.038 0.019 10 5 no 0.000 0 0
1 17 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 46 no 100.0 0.0 0.000 0.130 0.130 4 2 no 0.905 0 1
1 18 LYS QD 43 no 100.0 0.0 0.000 1.472 1.472 4 0 yes 1.127 9 16
1 19 PRO QB 25 no 100.0 0.9 0.003 0.333 0.329 8 0 yes 0.593 0 9
1 19 PRO QD 14 no 0.0 0.0 0.000 1.527 1.527 12 6 yes 1.107 9 17
1 19 PRO QG 42 no 100.0 78.5 3.098 3.947 0.849 4 0 yes 1.006 1 10
1 20 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 20 LEU QD 3 no 80.0 3.6 0.095 2.674 2.579 32 15 yes 1.176 13 21
1 22 ASP QB 28 no 100.0 0.0 0.000 1.633 1.633 8 4 no 0.388 0 0
1 23 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LEU QD 2 no 100.0 49.0 3.344 6.826 3.482 39 10 yes 1.105 17 42
1 24 LEU QB 58 no 10.0 97.1 0.001 0.001 0.000 3 0 no 0.017 0 0
1 24 LEU QD 6 no 50.0 4.5 0.302 6.757 6.455 19 5 yes 1.337 27 58
1 25 ILE QG 12 no 100.0 91.9 0.712 0.775 0.063 13 9 no 0.323 0 0
1 26 ARG QB 57 no 100.0 95.7 2.115 2.209 0.094 3 0 no 0.466 0 0
1 26 ARG QD 19 no 100.0 0.0 0.000 0.054 0.054 10 10 no 0.278 0 0
1 26 ARG QG 37 no 60.0 98.7 0.376 0.381 0.005 5 1 no 0.146 0 0
1 27 CYS QB 4 no 90.0 77.4 1.101 1.423 0.321 31 14 no 0.539 0 1
1 28 ILE QG 17 no 40.0 5.9 0.144 2.431 2.287 10 2 yes 1.133 13 30
1 29 ASN QB 27 no 90.0 79.4 0.099 0.124 0.026 8 2 no 0.228 0 0
1 29 ASN QD 5 no 100.0 68.5 1.143 1.669 0.526 21 10 yes 1.083 1 6
1 30 CYS QB 9 no 100.0 90.6 0.769 0.849 0.079 15 9 no 0.112 0 0
1 31 GLN QB 29 no 10.0 83.5 0.010 0.012 0.002 7 5 no 0.138 0 0
1 31 GLN QE 10 yes 90.0 20.7 0.101 0.487 0.386 14 5 yes 1.020 1 2
1 31 GLN QG 30 no 20.0 9.1 0.029 0.315 0.287 7 6 no 0.539 0 3
1 33 PRO QB 66 no 100.0 86.5 0.011 0.013 0.002 2 0 no 0.360 0 0
1 33 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 33 PRO QG 34 no 40.0 52.8 0.156 0.296 0.140 5 0 no 0.431 0 0
1 34 LEU QB 56 no 80.0 95.8 1.095 1.143 0.048 3 0 no 0.515 0 1
1 34 LEU QD 1 no 100.0 74.6 10.780 14.453 3.673 52 18 yes 1.291 10 37
1 36 PRO QB 24 no 90.0 72.6 0.500 0.688 0.189 8 0 no 0.517 0 1
1 36 PRO QD 55 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.014 0 0
1 36 PRO QG 41 no 70.0 12.0 0.015 0.122 0.108 4 0 no 0.395 0 0
1 37 GLU QB 54 no 20.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 37 GLU QG 53 no 70.0 47.6 0.016 0.033 0.017 3 0 no 0.279 0 0
1 39 LYS QB 40 no 100.0 0.0 0.000 0.065 0.065 4 0 no 0.369 0 0
1 39 LYS QE 13 no 80.0 93.9 1.284 1.367 0.083 12 3 no 0.369 0 0
1 40 GLN QE 11 no 10.0 1.1 0.005 0.411 0.407 13 0 yes 1.056 2 3
1 42 HIS QB 23 no 100.0 0.0 0.000 0.153 0.153 8 0 no 0.459 0 0
1 43 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 LYS QD 51 no 40.0 18.5 0.337 1.818 1.482 3 0 yes 1.540 8 12
1 46 LYS QB 65 no 90.0 70.1 2.053 2.928 0.875 2 0 yes 1.061 4 12
1 46 LYS QD 39 no 100.0 74.1 2.551 3.440 0.889 4 0 yes 1.154 2 11
1 46 LYS QG 36 no 100.0 65.5 3.508 5.356 1.848 5 1 yes 1.269 11 18
1 47 GLN QE 62 no 100.0 35.7 1.666 4.666 3.000 3 1 yes 1.962 6 16
1 49 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 ASN QD 20 no 100.0 95.9 0.045 0.047 0.002 9 0 no 0.253 0 0
1 52 ILE QG 33 no 70.0 85.6 0.008 0.009 0.001 5 0 no 0.211 0 0
1 53 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 ARG QD 71 no 10.0 28.0 0.004 0.014 0.010 1 0 no 0.322 0 0
1 54 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TRP QB 16 no 100.0 0.0 0.000 0.017 0.017 11 4 no 0.323 0 0
1 58 GLY QA 21 no 40.0 15.2 0.209 1.379 1.169 8 0 yes 1.376 6 13
1 60 CYS QB 8 no 100.0 46.5 3.304 7.111 3.807 15 8 yes 1.211 15 20
1 61 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 MET QG 48 no 100.0 100.0 0.037 0.037 0.000 3 0 no 0.426 0 0
1 63 CYS QB 7 no 90.0 30.4 1.048 3.448 2.399 15 6 yes 1.412 12 20
1 64 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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