NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377205 |
1g25   |
4890 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g25
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 56.4
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 56.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.471
_Stereo_assign_list.Total_e_high_states 88.985
_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 4 GLN QB 35 no 70.0 17.0 0.027 0.158 0.131 4 0 no 0.702 0 6
1 6 CYS QB 3 yes 100.0 87.7 7.080 8.072 0.992 31 3 yes 1.777 2 21
1 7 PRO QB 38 yes 100.0 93.8 0.373 0.398 0.025 2 0 no 0.465 0 0
1 8 ARG QB 11 yes 95.0 39.6 1.468 3.708 2.239 13 1 yes 1.254 7 60
1 9 CYS QB 31 no 25.0 7.7 0.010 0.126 0.117 5 1 no 0.730 0 2
1 10 LYS QB 34 yes 100.0 61.1 0.780 1.278 0.497 4 0 yes 0.804 0 17
1 13 LYS QB 22 yes 95.0 15.7 1.258 8.007 6.749 8 0 yes 2.281 35 69
1 15 ARG QB 17 yes 100.0 64.9 2.304 3.548 1.244 10 0 yes 1.565 13 20
1 16 ASN QB 8 yes 100.0 86.1 2.713 3.152 0.439 15 0 yes 0.913 0 12
1 21 LEU QB 10 yes 100.0 89.8 1.730 1.926 0.196 13 0 no 0.600 0 4
1 23 VAL QG 16 no 90.0 92.0 0.511 0.556 0.045 10 0 no 0.327 0 0
1 24 ASN QB 39 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 VAL QG 15 no 100.0 92.6 2.972 3.211 0.239 11 6 no 0.371 0 0
1 26 CYS QB 13 yes 95.0 61.6 1.511 2.454 0.943 12 3 yes 1.648 3 23
1 28 HIS QB 18 no 45.0 13.5 0.264 1.955 1.691 10 2 yes 1.057 2 28
1 30 LEU QB 6 yes 100.0 78.1 5.018 6.426 1.408 18 5 yes 0.909 0 22
1 31 CYS QB 2 yes 100.0 50.0 2.391 4.783 2.392 32 4 yes 1.393 18 41
1 33 SER QB 26 yes 100.0 50.9 0.396 0.778 0.382 6 2 yes 0.822 0 14
1 34 CYS QB 5 yes 95.0 18.6 0.446 2.395 1.949 21 5 yes 0.859 0 23
1 35 VAL QG 1 no 100.0 82.2 1.743 2.119 0.377 34 8 no 0.242 0 0
1 36 ASP QB 14 no 75.0 19.1 0.192 1.005 0.813 11 0 yes 1.069 2 13
1 37 LEU QB 37 no 95.0 69.7 0.001 0.002 0.001 3 0 no 0.133 0 0
1 39 PHE QB 19 yes 100.0 83.4 2.204 2.643 0.440 10 3 yes 0.813 0 14
1 40 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 41 ARG QB 25 no 55.0 70.1 0.131 0.186 0.056 6 0 no 0.532 0 1
1 45 ASN QB 21 no 95.0 54.6 0.507 0.928 0.421 8 0 yes 0.639 0 13
1 46 CYS QB 7 yes 85.0 38.5 0.180 0.468 0.288 16 0 no 0.987 0 7
1 47 PRO QB 33 no 100.0 88.7 0.806 0.909 0.102 4 0 no 0.565 0 1
1 48 GLU QB 9 no 85.0 34.3 1.704 4.973 3.269 14 4 yes 1.599 15 47
1 49 CYS QB 12 yes 100.0 99.3 1.988 2.001 0.013 12 2 no 0.288 0 0
1 52 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 LEU QB 24 yes 100.0 89.1 5.347 6.001 0.654 7 0 yes 0.875 0 18
1 57 ASN QB 23 yes 100.0 86.3 2.508 2.907 0.399 8 3 yes 0.989 0 13
1 58 PHE QB 4 yes 100.0 65.4 2.308 3.528 1.220 21 4 yes 1.009 1 34
1 59 ARG QB 29 yes 100.0 82.1 0.171 0.208 0.037 5 0 no 0.296 0 0
1 60 VAL QG 28 no 40.0 94.2 0.017 0.018 0.001 5 0 no 0.106 0 0
1 61 GLN QB 20 yes 100.0 85.0 5.106 6.006 0.899 8 0 yes 0.819 0 25
1 62 LEU QB 32 no 60.0 35.2 0.106 0.301 0.195 4 0 yes 0.795 0 12
1 63 PHE QB 27 yes 95.0 13.0 0.241 1.852 1.611 5 0 yes 2.304 9 17
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 8:57:11 PM GMT (wattos1)