NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
481166 |
1azj   |
4058 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1azj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 24.4
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 60.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 139.608
_Stereo_assign_list.Total_e_high_states 220.090
_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 GLN QB 23 yes 94.4 93.4 0.528 0.565 0.037 10 6 no 0.477 0 0
1 2 GLN QE 11 no 55.6 20.9 0.611 2.922 2.311 12 9 yes 2.184 7 21
1 2 GLN QG 5 no 50.0 2.0 0.041 2.098 2.057 16 10 yes 1.264 2 12
1 3 SER QB 40 no 88.9 15.1 0.057 0.376 0.319 5 0 no 0.708 0 10
1 4 HIS QB 29 no 100.0 100.0 0.090 0.090 0.000 8 0 no 0.010 0 0
1 5 TYR QB 6 no 100.0 40.1 1.473 3.669 2.196 15 4 yes 1.972 16 25
1 6 GLY QA 37 yes 94.4 90.1 1.396 1.549 0.153 6 2 no 0.775 0 1
1 7 GLN QB 27 no 94.4 55.9 6.531 11.676 5.145 9 3 yes 3.380 16 24
1 7 GLN QE 4 no 100.0 39.9 3.294 8.251 4.957 17 10 yes 2.223 26 58
1 7 GLN QG 1 no 72.2 12.6 1.254 9.951 8.697 19 7 yes 3.064 47 88
1 8 CYS QB 36 no 61.1 34.8 0.850 2.444 1.594 6 1 yes 2.041 12 25
1 9 GLY QA 30 yes 100.0 94.2 1.560 1.657 0.097 8 2 no 0.379 0 0
1 10 GLY QA 35 no 94.4 80.3 0.514 0.640 0.126 6 1 yes 0.959 0 13
1 11 ILE QG 28 no 88.9 34.6 0.614 1.774 1.160 8 0 yes 2.467 7 17
1 12 GLY QA 43 no 72.2 72.6 0.008 0.010 0.003 4 0 no 0.115 0 0
1 13 TYR QB 14 no 55.6 30.7 0.725 2.360 1.635 11 4 no 0.820 0 14
1 14 SER QB 39 no 88.9 7.5 0.252 3.348 3.095 5 0 yes 1.689 19 36
1 15 GLY QA 45 no 94.4 48.5 0.006 0.012 0.006 1 1 no 0.000 0 0
1 16 PRO QB 26 no 77.8 62.5 0.078 0.125 0.047 9 3 yes 1.126 1 2
1 16 PRO QD 16 yes 94.4 18.8 0.373 1.988 1.615 11 9 yes 1.579 8 20
1 16 PRO QG 38 yes 100.0 65.7 0.741 1.128 0.387 6 6 no 0.537 0 1
1 18 VAL QG 33 yes 100.0 77.4 0.333 0.430 0.097 6 0 no 0.309 0 0
1 19 CYS QB 25 no 100.0 94.2 1.364 1.448 0.084 9 3 no 0.481 0 0
1 21 SER QB 42 no 94.4 46.4 0.056 0.120 0.065 4 0 no 0.631 0 1
1 22 GLY QA 41 no 50.0 15.2 0.016 0.102 0.087 4 0 no 0.479 0 0
1 25 CYS QB 34 yes 100.0 99.9 0.313 0.313 0.000 6 1 no 0.080 0 0
1 26 GLN QB 20 no 83.3 2.7 0.482 17.745 17.263 10 4 yes 3.342 37 40
1 26 GLN QE 44 no 66.7 63.5 0.835 1.314 0.479 4 2 yes 1.818 2 14
1 26 GLN QG 22 no 61.1 4.4 0.802 18.347 17.545 10 6 yes 3.447 36 49
1 27 VAL QG 17 yes 100.0 99.1 5.299 5.347 0.047 10 0 no 0.597 0 1
1 28 LEU QB 3 no 61.1 5.5 0.173 3.163 2.989 17 10 yes 1.888 23 41
1 28 LEU QD 10 no 61.1 37.4 0.118 0.315 0.197 12 7 no 0.518 0 1
1 29 ASN QB 15 no 55.6 1.2 0.030 2.567 2.537 11 8 yes 1.361 9 32
1 29 ASN QD 8 no 94.4 41.8 2.741 6.557 3.817 15 13 yes 1.521 7 25
1 30 PRO QB 32 no 72.2 32.7 0.402 1.228 0.826 7 4 yes 2.049 7 13
1 30 PRO QD 12 no 61.1 0.9 0.023 2.501 2.478 12 10 yes 2.050 15 27
1 30 PRO QG 21 no 50.0 21.0 0.247 1.178 0.931 10 6 yes 1.016 1 35
1 32 TYR QB 2 no 94.4 34.3 2.644 7.700 5.056 17 5 yes 1.952 14 47
1 33 SER QB 18 yes 100.0 81.3 4.988 6.135 1.147 10 2 yes 1.029 3 16
1 34 GLN QB 19 no 100.0 90.5 2.181 2.409 0.228 10 3 yes 1.700 1 20
1 34 GLN QE 24 no 100.0 47.5 0.556 1.171 0.615 10 9 no 0.331 0 0
1 34 GLN QG 31 yes 100.0 61.1 2.212 3.620 1.408 8 4 yes 1.707 3 40
1 35 CYS QB 13 no 100.0 87.5 0.783 0.895 0.112 11 3 no 0.590 0 3
1 36 LEU QB 9 yes 100.0 42.1 32.262 76.630 44.368 14 4 yes 6.163 62 85
1 36 LEU QD 7 no 72.2 28.2 0.626 2.220 1.593 15 6 yes 1.847 21 39
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 6:15:25 AM GMT (wattos1)