NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586722 |
2mxv   |
25433 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.299
_Stereo_assign_list.Total_e_high_states 62.648
_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 7 ASN QB 41 no 55.0 57.6 0.036 0.062 0.026 3 1 no 0.587 0 2
1 7 ASN QD 50 no 100.0 100.0 0.013 0.013 0.000 1 1 no 0.235 0 0
1 8 GLU QB 29 no 100.0 93.2 0.412 0.442 0.030 5 1 no 0.356 0 0
1 8 GLU QG 33 no 75.0 93.6 0.093 0.099 0.006 4 1 no 0.356 0 0
1 9 ASP QB 12 no 75.0 69.9 1.296 1.854 0.558 9 3 no 0.789 0 17
1 10 TRP QB 7 no 100.0 93.0 2.757 2.965 0.208 10 0 no 0.636 0 7
1 11 LEU QB 38 no 90.0 80.8 0.130 0.160 0.031 4 2 no 0.538 0 2
1 11 LEU QD 6 no 100.0 99.1 6.595 6.657 0.063 11 5 no 0.577 0 3
1 12 CYS QB 4 no 100.0 71.7 2.336 3.260 0.924 14 6 yes 0.582 0 25
1 13 ASN QB 22 no 60.0 80.8 0.346 0.428 0.082 6 2 no 0.341 0 0
1 13 ASN QD 11 no 75.0 65.5 0.665 1.016 0.351 9 3 no 0.801 0 11
1 14 LYS QB 21 no 100.0 95.9 2.338 2.439 0.101 6 2 no 0.604 0 4
1 14 LYS QG 46 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 15 CYS QB 13 no 100.0 97.0 2.918 3.007 0.089 9 4 no 0.280 0 0
1 16 GLY QA 37 no 55.0 99.2 0.048 0.049 0.000 4 2 no 0.090 0 0
1 17 VAL QG 2 no 100.0 93.5 4.187 4.477 0.290 18 6 no 0.596 0 4
1 18 GLN QB 18 no 75.0 73.8 0.100 0.135 0.035 7 3 no 0.416 0 0
1 18 GLN QE 40 no 95.0 93.0 0.827 0.889 0.062 4 3 no 0.577 0 3
1 18 GLN QG 24 no 80.0 92.0 2.200 2.391 0.191 6 3 no 0.600 0 4
1 19 ASN QB 3 no 80.0 71.5 1.097 1.534 0.436 14 3 no 0.716 0 15
1 20 PHE QB 20 no 95.0 89.4 1.840 2.058 0.218 6 1 no 0.622 0 1
1 21 LYS QB 19 no 55.0 86.9 2.064 2.375 0.312 6 1 no 0.789 0 6
1 21 LYS QG 45 no 55.0 37.7 0.197 0.523 0.326 2 0 yes 0.743 0 13
1 22 ARG QB 36 no 70.0 24.3 0.049 0.202 0.153 4 2 no 0.618 0 3
1 22 ARG QD 39 no 80.0 81.1 0.564 0.696 0.131 4 3 no 0.424 0 0
1 22 ARG QG 28 no 80.0 75.4 0.608 0.807 0.199 5 1 no 0.714 0 3
1 23 ARG QB 10 no 100.0 96.8 1.434 1.481 0.048 9 3 no 0.438 0 0
1 23 ARG QG 15 no 30.0 59.3 0.499 0.841 0.342 8 3 no 0.734 0 11
1 24 GLU QB 27 no 65.0 15.1 0.015 0.097 0.082 5 0 no 0.421 0 0
1 26 CYS QB 5 no 100.0 65.6 0.976 1.487 0.511 13 3 no 0.529 0 4
1 27 PHE QB 16 no 75.0 60.9 0.638 1.047 0.409 7 1 yes 0.878 0 18
1 28 LYS QB 26 no 100.0 89.9 0.645 0.717 0.072 5 0 no 0.405 0 0
1 28 LYS QG 35 no 95.0 67.9 1.927 2.837 0.910 4 2 no 0.500 0 1
1 29 CYS QB 9 no 100.0 61.4 1.313 2.138 0.825 9 3 yes 0.798 0 33
1 30 GLY QA 25 yes 100.0 74.6 0.306 0.410 0.104 5 0 no 0.645 0 4
1 31 VAL QG 1 no 100.0 96.2 8.997 9.355 0.359 19 7 no 0.515 0 2
1 32 PRO QB 17 no 100.0 95.1 0.042 0.044 0.002 7 2 no 0.561 0 1
1 32 PRO QD 23 no 85.0 98.4 0.738 0.750 0.012 6 3 no 0.260 0 0
1 32 PRO QG 48 yes 100.0 86.5 0.194 0.224 0.030 2 1 no 0.457 0 0
1 33 LYS QB 8 no 65.0 64.4 0.143 0.222 0.079 10 1 no 0.542 0 1
1 33 LYS QE 32 no 55.0 60.1 0.622 1.035 0.413 4 1 yes 0.792 0 19
1 33 LYS QG 14 no 100.0 83.9 0.361 0.431 0.069 8 0 no 0.623 0 3
1 34 SER QB 31 no 60.0 72.5 0.181 0.250 0.069 5 2 no 0.561 0 1
1 35 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 GLN QB 44 no 55.0 66.6 0.086 0.128 0.043 2 0 no 0.666 0 1
1 39 LYS QB 43 no 65.0 81.9 0.024 0.029 0.005 2 0 no 0.185 0 0
1 39 LYS QG 42 no 30.0 49.8 0.035 0.071 0.035 2 0 no 0.436 0 0
1 40 LEU QB 34 no 90.0 90.3 0.441 0.488 0.047 4 2 no 0.458 0 0
1 41 PRO QD 30 no 25.0 63.5 0.015 0.024 0.009 5 2 no 0.415 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 11:52:28 AM GMT (wattos1)