NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373153 |
1dqb   |
4630 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dqb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 20.3
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 42.4
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 16.959
_Stereo_assign_list.Total_e_high_states 55.889
_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 MET QB 57 no 58.3 13.0 0.166 1.272 1.106 2 0 yes 1.590 6 14
1 3 GLU QB 31 yes 91.7 86.2 0.164 0.191 0.026 7 1 no 0.095 0 0
1 4 PRO QD 51 no 75.0 85.9 1.406 1.637 0.231 3 0 yes 1.539 1 2
1 6 ASP QB 6 no 66.7 69.3 0.337 0.486 0.149 14 3 no 0.787 0 3
1 8 CYS QB 27 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.160 0 0
1 9 PHE QB 5 no 75.0 25.1 0.223 0.891 0.668 14 3 yes 1.655 2 8
1 10 ARG QB 7 yes 91.7 84.8 2.050 2.416 0.366 14 4 yes 1.181 1 4
1 10 ARG QG 4 no 33.3 2.3 0.062 2.646 2.584 16 5 yes 1.693 10 20
1 12 ASN QD 56 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.212 0 0
1 13 CYS QB 20 no 100.0 84.7 2.228 2.630 0.402 10 0 yes 0.704 0 10
1 14 GLU QB 19 no 66.7 95.5 0.488 0.511 0.023 10 0 no 0.448 0 0
1 15 TYR QB 25 yes 75.0 30.8 0.123 0.398 0.276 9 0 no 0.564 0 4
1 16 GLN QB 9 no 58.3 39.4 0.426 1.080 0.654 13 3 yes 1.308 3 9
1 16 GLN QE 59 no 100.0 0.0 0.000 0.048 0.048 2 2 no 0.000 0 0
1 18 GLN QB 30 no 33.3 45.8 0.276 0.603 0.327 7 1 yes 1.482 2 4
1 18 GLN QE 44 no 100.0 0.0 0.000 0.110 0.110 5 3 no 0.000 0 0
1 21 ASN QB 42 no 41.7 81.7 0.117 0.143 0.026 5 0 no 0.463 0 0
1 22 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 8 no 58.3 41.9 0.614 1.465 0.851 13 0 yes 1.485 4 8
1 25 TYR QB 2 yes 100.0 79.3 2.679 3.378 0.699 16 0 yes 0.566 0 20
1 26 LEU QB 12 yes 100.0 86.6 4.916 5.679 0.763 13 5 yes 1.802 2 9
1 26 LEU QD 10 no 75.0 47.0 0.056 0.120 0.063 13 4 no 0.456 0 0
1 27 CYS QB 24 no 100.0 99.6 1.652 1.659 0.007 9 0 no 0.141 0 0
1 28 VAL QG 1 no 91.7 96.5 6.857 7.105 0.249 21 4 yes 1.128 1 4
1 29 CYS QB 23 no 100.0 92.6 1.877 2.026 0.149 9 0 no 0.887 0 2
1 31 GLU QB 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.102 0 0
1 32 GLY QA 41 no 58.3 80.9 1.316 1.626 0.310 5 0 yes 1.308 1 5
1 33 PHE QB 14 yes 100.0 99.7 1.223 1.227 0.004 12 1 no 0.161 0 0
1 35 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.045 0 0
1 37 PRO QB 39 no 58.3 4.2 0.022 0.517 0.495 5 0 yes 1.281 4 4
1 38 HIS QB 38 no 100.0 99.9 0.589 0.590 0.000 5 0 no 0.069 0 0
1 39 GLU QB 21 yes 91.7 82.6 1.197 1.449 0.253 10 2 no 0.609 0 1
1 39 GLU QG 26 no 58.3 31.6 0.123 0.390 0.267 9 1 yes 1.089 2 4
1 41 HIS QB 18 yes 83.3 97.2 0.456 0.469 0.013 10 0 no 0.232 0 0
1 42 ARG QB 16 no 58.3 17.2 0.158 0.915 0.757 11 4 yes 1.673 4 9
1 42 ARG QD 22 yes 75.0 44.2 0.167 0.378 0.211 10 6 no 0.193 0 0
1 42 ARG QG 11 no 66.7 64.9 0.561 0.865 0.304 13 5 yes 1.318 1 3
1 43 CYS QB 13 yes 83.3 56.6 0.876 1.548 0.672 12 1 yes 1.206 2 10
1 44 GLN QB 15 no 58.3 40.7 0.253 0.621 0.368 11 1 yes 0.968 0 11
1 44 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 46 PHE QB 17 no 100.0 1.2 0.006 0.541 0.534 10 0 yes 0.595 0 11
1 49 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 CYS QB 29 no 58.3 58.6 0.789 1.345 0.556 7 1 yes 2.936 4 6
1 55 ASP QB 50 no 100.0 0.0 0.000 0.006 0.006 3 0 no 0.092 0 0
1 56 CYS QB 49 no 66.7 52.0 0.039 0.075 0.036 3 0 no 0.745 0 1
1 57 ASP QB 34 no 91.7 5.9 0.009 0.159 0.149 6 0 no 0.572 0 5
1 59 ASN QB 28 no 66.7 78.1 0.945 1.210 0.265 8 1 yes 1.385 1 2
1 59 ASN QD 58 no 91.7 92.1 0.666 0.723 0.057 2 1 no 0.000 0 0
1 61 GLN QE 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 33 no 100.0 98.9 0.646 0.653 0.007 6 0 no 0.217 0 0
1 66 CYS QB 32 no 100.0 97.1 1.001 1.031 0.030 6 0 no 0.251 0 0
1 67 PRO QB 47 no 66.7 99.4 0.071 0.071 0.000 4 0 no 0.049 0 0
1 69 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 72 LEU QB 36 yes 100.0 99.0 0.226 0.228 0.002 6 4 no 0.019 0 0
1 72 LEU QD 3 no 50.0 24.7 0.067 0.271 0.204 16 4 yes 1.383 1 1
1 75 GLY QA 37 yes 91.7 54.4 0.117 0.215 0.098 5 0 no 0.855 0 1
1 77 ILE QG 45 no 83.3 65.0 0.462 0.711 0.249 4 0 yes 1.600 1 2
1 80 ASP QB 52 no 75.0 13.6 0.193 1.425 1.232 3 1 yes 1.211 2 2
1 82 ASP QB 48 no 50.0 20.5 0.023 0.111 0.088 3 0 no 0.849 0 2
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 4:55:51 PM GMT (wattos1)