NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602951 |
2n7i   |
25806 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 41.2
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 14.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 9.407
_Stereo_assign_list.Total_e_high_states 138.044
_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 PHE QB 24 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.065 0 0
1 5 MET QB 20 no 100.0 100.0 0.001 0.001 0.000 11 4 no 0.107 0 0
1 5 MET QG 30 no 70.0 58.4 0.002 0.003 0.001 6 4 no 0.124 0 0
1 6 ASN QB 27 no 60.0 13.8 0.747 5.404 4.658 6 0 yes 3.827 8 14
1 7 ASP QB 13 yes 80.0 84.0 3.487 4.150 0.662 14 4 yes 1.495 2 7
1 10 VAL QG 1 no 100.0 91.0 9.529 10.469 0.939 24 4 no 0.533 0 1
1 11 TRP QB 22 no 100.0 97.5 1.955 2.006 0.051 10 0 no 0.408 0 0
1 12 ILE QG 11 yes 100.0 99.7 0.294 0.295 0.001 15 0 no 0.045 0 0
1 14 VAL QG 6 yes 100.0 100.0 6.808 6.809 0.001 19 0 no 0.033 0 0
1 16 VAL QG 15 yes 100.0 100.0 14.165 14.166 0.002 12 0 no 0.057 0 0
1 17 LEU QB 25 yes 100.0 100.0 0.767 0.767 0.000 9 1 no 0.000 0 0
1 17 LEU QD 26 yes 100.0 99.9 4.455 4.459 0.004 7 1 no 0.085 0 0
1 20 VAL QG 19 yes 100.0 100.0 4.855 4.856 0.001 11 1 no 0.048 0 0
1 21 ILE QG 18 yes 100.0 100.0 0.275 0.275 0.000 11 0 no 0.000 0 0
1 22 CYS QB 10 no 60.0 48.6 0.313 0.643 0.331 16 4 yes 0.858 0 12
1 23 LEU QB 28 no 100.0 99.8 0.823 0.825 0.002 6 1 no 0.048 0 0
1 23 LEU QD 32 no 100.0 97.6 9.918 10.163 0.245 4 2 no 0.000 0 0
1 24 ILE QG 34 no 10.0 38.2 0.001 0.002 0.001 3 0 no 0.078 0 0
1 25 ILE QG 33 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.141 0 0
1 26 VAL QG 2 yes 100.0 99.1 26.398 26.626 0.228 22 4 no 0.392 0 0
1 27 TRP QB 3 yes 100.0 93.8 1.753 1.868 0.116 20 2 no 0.392 0 0
1 29 VAL QG 7 yes 100.0 99.9 20.142 20.156 0.014 18 3 no 0.106 0 0
1 31 LEU QB 16 no 100.0 92.9 2.285 2.460 0.175 12 4 no 0.470 0 0
1 31 LEU QD 4 yes 100.0 99.2 4.373 4.407 0.034 20 4 no 0.230 0 0
1 32 LYS QB 8 no 100.0 75.7 1.999 2.639 0.640 18 8 no 0.063 0 0
1 32 LYS QD 17 yes 100.0 99.4 4.207 4.231 0.024 12 7 no 0.136 0 0
1 32 LYS QE 21 no 100.0 98.6 0.881 0.894 0.013 11 9 no 0.099 0 0
1 32 LYS QG 23 no 100.0 99.7 5.595 5.613 0.018 10 7 no 0.136 0 0
1 33 GLY QA 31 no 70.0 27.2 0.007 0.025 0.018 4 0 no 0.189 0 0
1 34 TYR QB 5 yes 90.0 72.0 0.759 1.053 0.295 19 0 yes 1.075 1 3
1 35 SER QB 29 no 40.0 11.0 0.019 0.176 0.157 6 2 no 0.603 0 4
1 36 MET QB 14 no 100.0 61.9 0.574 0.927 0.353 13 8 no 0.146 0 0
1 36 MET QG 12 no 100.0 83.2 0.347 0.417 0.070 15 8 no 0.303 0 0
1 37 VAL QG 9 no 90.0 71.7 0.898 1.253 0.355 16 2 yes 0.825 0 9
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:27:19 PM GMT (wattos1)