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 |
|
|
644524 |
6qet   |
34349 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qet
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 27.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 27.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 46.982
_Stereo_assign_list.Total_e_high_states 138.071
_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 1 ASP QB 52 no 80.0 20.3 4.234 20.871 16.637 4 1 yes 4.794 12 12
1 4 SER QB 30 no 90.0 95.1 0.922 0.970 0.048 15 1 no 0.575 0 1
1 5 ASP QB 43 no 90.0 54.1 0.048 0.089 0.041 11 0 no 0.380 0 0
1 6 PHE QB 31 yes 100.0 37.8 10.020 26.484 16.464 15 2 yes 5.278 10 19
1 7 HIS QB 23 no 100.0 55.1 1.293 2.347 1.054 20 5 yes 0.644 0 12
1 9 CYS QB 6 no 80.0 76.8 1.920 2.500 0.580 31 8 no 0.496 0 0
1 10 GLN QB 25 no 100.0 13.4 0.025 0.185 0.160 19 10 no 0.333 0 0
1 10 GLN QE 17 no 30.0 50.6 0.274 0.542 0.268 24 16 no 0.794 0 2
1 10 GLN QG 15 yes 90.0 86.4 0.590 0.683 0.093 24 7 no 0.368 0 0
1 11 ASP QB 28 no 100.0 73.8 5.007 6.787 1.780 16 3 yes 1.261 11 21
1 12 LYS QB 19 no 100.0 80.7 3.902 4.832 0.931 22 12 yes 1.843 3 3
1 12 LYS QE 29 no 70.0 50.5 0.234 0.463 0.229 16 11 yes 1.338 1 6
1 12 LYS QG 16 no 50.0 47.6 0.417 0.876 0.459 24 14 yes 1.268 2 10
1 13 GLY QA 47 no 100.0 97.1 0.039 0.040 0.001 10 1 no 0.075 0 0
1 14 GLY QA 34 no 50.0 50.0 0.316 0.632 0.316 14 3 no 0.385 0 0
1 15 HIS QB 20 no 100.0 99.6 1.689 1.696 0.007 21 11 no 0.155 0 0
1 16 CYS QB 12 yes 100.0 100.0 2.109 2.110 0.000 26 6 no 0.032 0 0
1 17 VAL QG 36 yes 100.0 99.9 14.152 14.173 0.021 13 2 no 0.350 0 0
1 18 SER QB 9 no 100.0 99.6 1.446 1.452 0.006 29 8 no 0.110 0 0
1 19 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 PRO QD 4 no 100.0 97.9 1.486 1.518 0.032 32 6 no 0.178 0 0
1 19 PRO QG 53 yes 100.0 100.0 0.929 0.929 0.000 2 0 no 0.000 0 0
1 20 LYS QB 35 no 100.0 100.0 0.021 0.021 0.000 13 1 no 0.266 0 0
1 21 ILE QG 22 no 100.0 100.0 0.097 0.097 0.000 20 2 no 0.485 0 0
1 22 ARG QG 46 no 90.0 59.7 0.029 0.048 0.019 10 0 no 0.440 0 0
1 23 CYS QB 38 yes 80.0 86.5 0.556 0.643 0.087 13 4 no 0.488 0 0
1 24 LEU QB 42 no 100.0 99.9 1.183 1.184 0.001 12 3 no 0.056 0 0
1 24 LEU QD 41 no 80.0 53.4 1.269 2.376 1.107 12 2 yes 2.223 2 4
1 25 GLU QB 50 yes 100.0 100.0 0.368 0.368 0.000 6 6 no 0.008 0 0
1 25 GLU QG 45 no 60.0 31.7 0.068 0.213 0.145 11 3 no 0.694 0 3
1 26 GLU QB 37 no 100.0 99.9 0.506 0.506 0.000 13 4 no 0.048 0 0
1 26 GLU QG 24 no 100.0 100.0 1.439 1.440 0.000 19 3 no 0.062 0 0
1 27 GLN QE 3 no 100.0 88.6 2.866 3.236 0.370 34 18 no 0.907 0 6
1 27 GLN QG 13 no 40.0 20.4 0.244 1.194 0.951 26 15 yes 1.376 4 7
1 28 LEU QB 39 no 40.0 67.6 0.026 0.038 0.012 13 6 no 0.355 0 0
1 28 LEU QD 48 no 70.0 67.1 2.305 3.435 1.131 9 6 yes 1.004 1 7
1 29 GLY QA 14 yes 100.0 99.9 0.762 0.763 0.001 25 10 no 0.088 0 0
1 30 LEU QB 18 yes 80.0 63.1 0.741 1.174 0.433 22 5 yes 1.341 2 3
1 30 LEU QD 49 no 80.0 67.4 0.653 0.969 0.316 7 4 yes 1.052 1 3
1 31 CYS QB 8 no 100.0 69.8 0.873 1.250 0.377 30 12 yes 0.756 0 9
1 32 PRO QB 32 no 60.0 15.7 0.031 0.198 0.167 15 9 no 0.542 0 1
1 32 PRO QD 5 yes 100.0 89.6 3.856 4.305 0.450 32 17 no 0.794 0 5
1 32 PRO QG 21 yes 100.0 79.6 1.437 1.804 0.368 21 14 yes 0.595 0 10
1 33 LEU QB 10 no 90.0 83.1 0.204 0.246 0.042 29 10 no 0.454 0 0
1 33 LEU QD 2 yes 100.0 95.1 11.823 12.434 0.611 35 13 no 0.543 0 2
1 34 LYS QG 33 no 90.0 82.5 0.098 0.119 0.021 14 0 no 0.427 0 0
1 35 ARG QB 26 no 60.0 84.7 0.031 0.036 0.006 17 2 no 0.202 0 0
1 36 TRP QB 7 yes 100.0 100.0 2.399 2.399 0.000 31 9 no 0.000 0 0
1 38 CYS QB 1 yes 80.0 66.2 0.343 0.518 0.175 38 12 no 0.907 0 2
1 39 CYS QB 11 no 100.0 92.0 3.858 4.192 0.334 28 8 no 0.111 0 0
1 40 LYS QB 27 yes 100.0 100.0 1.438 1.438 0.000 16 3 no 0.000 0 0
1 40 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 41 GLU QB 40 no 30.0 32.3 0.289 0.895 0.606 12 2 yes 1.027 1 8
1 41 GLU QG 51 no 30.0 81.4 0.010 0.012 0.002 5 3 no 0.124 0 0
1 42 ILE QG 44 no 70.0 63.7 0.218 0.342 0.124 11 1 no 0.717 0 3
stop_
save_
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