NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609224 |
5t17   |
30157 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t17
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 13.6
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 37.9
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 50.414
_Stereo_assign_list.Total_e_high_states 118.163
_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 VAL QG 3 no 100.0 100.0 0.052 0.052 0.000 13 6 no 0.000 0 0
1 4 LYS QB 21 no 100.0 91.5 1.212 1.324 0.112 7 0 no 0.377 0 0
1 5 GLN QB 33 no 100.0 42.7 3.491 8.182 4.691 5 0 yes 2.193 30 30
1 5 GLN QE 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 8 GLU QG 66 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.169 0 0
1 12 LYS QG 58 no 26.7 98.0 0.060 0.061 0.001 2 0 no 0.115 0 0
1 14 GLY QA 65 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.176 0 0
1 15 MET QB 57 no 60.0 17.6 0.070 0.399 0.329 2 0 yes 1.024 1 25
1 16 HIS QB 56 no 100.0 0.0 0.000 0.253 0.253 2 0 yes 1.691 3 6
1 19 PRO QB 55 no 100.0 53.3 2.150 4.029 1.880 2 0 yes 1.670 29 30
1 21 MET QG 16 no 100.0 0.0 0.000 0.126 0.126 8 0 no 0.632 0 3
1 22 LYS QG 64 no 70.0 97.4 0.552 0.567 0.014 1 0 no 0.230 0 0
1 23 LEU QB 32 no 100.0 3.7 0.013 0.357 0.344 5 0 yes 0.643 0 30
1 23 LEU QD 31 no 0.0 0.0 0.000 0.011 0.011 5 0 no 0.231 0 0
1 26 LEU QB 54 no 100.0 99.5 1.491 1.498 0.007 2 0 no 0.145 0 0
1 26 LEU QD 53 no 100.0 59.5 8.283 13.928 5.645 2 0 yes 2.662 30 30
1 29 GLY QA 52 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.072 0 0
1 31 ASP QB 26 no 100.0 44.5 0.822 1.845 1.023 6 0 yes 1.053 27 30
1 33 GLU QB 30 no 100.0 95.4 2.249 2.357 0.108 5 0 no 0.328 0 0
1 34 VAL QG 44 no 100.0 95.7 1.216 1.270 0.054 3 0 no 0.393 0 0
1 35 LEU QB 43 no 96.7 97.0 2.145 2.212 0.067 3 0 no 0.798 0 3
1 36 LEU QB 25 yes 96.7 24.5 0.579 2.364 1.785 6 0 yes 1.405 30 35
1 36 LEU QD 1 no 100.0 37.1 0.670 1.805 1.134 14 0 yes 1.134 21 30
1 37 ARG QB 10 yes 96.7 21.6 0.114 0.525 0.411 10 0 yes 0.685 0 26
1 37 ARG QG 24 yes 86.7 38.0 0.928 2.445 1.517 6 0 yes 1.497 19 46
1 38 ASN QB 17 no 100.0 93.9 1.284 1.368 0.084 8 3 no 0.245 0 0
1 38 ASN QD 8 no 100.0 76.5 0.199 0.259 0.061 11 6 no 0.239 0 0
1 39 ASP QB 29 no 10.0 98.4 0.046 0.047 0.001 5 0 no 0.084 0 0
1 40 GLU QB 42 no 83.3 29.4 0.014 0.047 0.033 3 0 no 0.387 0 0
1 41 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QG 63 no 36.7 100.0 0.070 0.070 0.000 1 0 no 0.009 0 0
1 45 GLU QB 12 no 56.7 25.9 0.423 1.630 1.208 9 3 yes 1.115 22 33
1 47 ASN QB 41 no 90.0 99.8 1.287 1.289 0.002 3 0 no 0.105 0 0
1 48 SER QB 7 no 56.7 98.1 0.423 0.432 0.008 11 3 no 0.169 0 0
1 49 VAL QG 40 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.135 0 0
1 52 LEU QB 35 no 80.0 9.6 0.125 1.304 1.178 4 0 yes 1.148 16 56
1 52 LEU QD 15 no 100.0 49.9 8.268 16.578 8.311 8 0 yes 2.202 60 81
1 53 LEU QB 23 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.115 0 0
1 54 MET QG 62 no 100.0 29.0 0.363 1.251 0.889 1 0 yes 0.988 0 30
1 55 LEU QD 50 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.228 0 0
1 56 ASP QB 61 no 10.0 100.0 0.045 0.045 0.000 1 0 no 0.000 0 0
1 60 GLY QA 39 yes 100.0 99.7 0.241 0.242 0.001 3 0 no 0.061 0 0
1 61 ARG QB 6 yes 90.0 23.1 1.000 4.333 3.333 11 3 yes 2.773 33 98
1 62 GLN QB 60 no 60.0 100.0 0.225 0.225 0.000 1 0 no 0.000 0 0
1 62 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QG 28 no 53.3 38.3 0.705 1.840 1.134 5 0 yes 1.158 29 29
1 63 ILE QG 14 yes 100.0 29.8 1.591 5.348 3.757 8 0 yes 1.860 30 60
1 64 GLU QB 38 no 100.0 99.4 1.254 1.262 0.008 3 0 no 0.209 0 0
1 69 GLY QA 9 no 100.0 99.8 1.184 1.185 0.002 10 0 no 0.072 0 0
1 70 PRO QB 48 no 100.0 92.0 0.018 0.020 0.002 2 0 no 0.197 0 0
1 70 PRO QG 59 yes 100.0 75.1 0.914 1.217 0.303 1 0 yes 0.604 0 28
1 71 GLN QB 34 no 100.0 100.0 0.607 0.607 0.000 4 0 no 0.000 0 0
1 71 GLN QE 47 no 3.3 94.2 0.003 0.003 0.000 2 0 no 0.038 0 0
1 71 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 5 no 100.0 58.5 0.492 0.841 0.349 11 0 yes 0.639 0 30
1 72 GLU QG 4 no 100.0 70.7 3.375 4.772 1.397 12 2 yes 1.220 30 30
1 73 GLU QG 18 yes 100.0 31.7 0.347 1.094 0.747 8 4 yes 1.037 3 30
1 74 GLU QG 22 no 83.3 52.0 1.363 2.620 1.257 6 0 yes 1.626 5 35
1 76 LEU QB 20 no 100.0 87.4 7.831 8.956 1.125 7 0 yes 1.158 30 30
1 76 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 VAL QG 13 no 100.0 88.2 2.101 2.383 0.282 8 0 no 0.530 0 7
1 80 ILE QG 27 yes 100.0 46.5 4.669 10.034 5.365 5 0 yes 1.600 100 120
1 82 LEU QB 19 no 90.0 93.8 0.309 0.329 0.021 7 0 no 0.370 0 0
1 83 PHE QB 2 no 100.0 97.0 0.792 0.816 0.024 13 0 no 0.160 0 0
1 84 ASN QB 11 no 93.3 82.7 0.028 0.034 0.006 10 1 no 0.090 0 0
1 84 ASN QD 45 no 100.0 100.0 0.045 0.045 0.000 3 1 no 0.007 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 7:24:18 PM GMT (wattos1)