NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433734 |
2jvd   |
15476 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.016
_Stereo_assign_list.Total_e_high_states 81.492
_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 ILE QG 19 no 75.0 99.4 0.128 0.129 0.001 14 0 no 0.097 0 0
1 3 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 LYS QD 21 no 100.0 100.0 0.619 0.619 0.000 14 6 no 0.040 0 0
1 6 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 6 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 7 ILE QG 18 no 100.0 100.0 1.278 1.278 0.000 14 0 no 0.000 0 0
1 9 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 9 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.011 0 0
1 9 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 10 ILE QG 13 no 100.0 100.0 5.571 5.572 0.001 19 10 no 0.065 0 0
1 11 ASN QB 20 no 95.0 100.0 0.088 0.088 0.000 14 2 no 0.014 0 0
1 11 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 12 GLU QG 10 no 50.0 99.7 0.028 0.028 0.000 21 9 no 0.038 0 0
1 13 LEU QB 4 no 65.0 100.0 0.011 0.011 0.000 27 15 no 0.000 0 0
1 13 LEU QD 1 no 100.0 100.0 14.702 14.702 0.000 51 28 no 0.045 0 0
1 16 LYS QB 8 no 100.0 100.0 0.792 0.792 0.000 21 4 no 0.000 0 0
1 16 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 16 LYS QE 22 no 100.0 0.0 0.000 0.001 0.001 14 14 no 0.106 0 0
1 16 LYS QG 17 no 100.0 100.0 0.562 0.562 0.000 16 8 no 0.000 0 0
1 18 LYS QB 16 no 100.0 100.0 0.899 0.899 0.000 16 0 no 0.034 0 0
1 18 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLY QA 34 no 85.0 100.0 0.039 0.039 0.000 8 1 no 0.000 0 0
1 21 VAL QG 6 no 100.0 100.0 32.283 32.285 0.002 22 7 no 0.106 0 0
1 22 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 GLU QB 42 no 100.0 100.0 0.791 0.791 0.000 6 0 no 0.005 0 0
1 24 GLU QG 33 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.128 0 0
1 25 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 26 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.032 0 0
1 26 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 LYS QB 28 no 100.0 100.0 0.424 0.424 0.000 11 1 no 0.012 0 0
1 27 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 27 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0
1 30 GLN QB 5 no 100.0 100.0 0.595 0.595 0.000 23 9 no 0.012 0 0
1 30 GLN QE 39 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.120 0 0
1 30 GLN QG 2 no 100.0 99.9 0.205 0.205 0.000 41 20 no 0.037 0 0
1 31 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 32 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LEU QB 9 no 100.0 100.0 0.752 0.752 0.000 21 8 no 0.006 0 0
1 33 LEU QD 3 no 100.0 100.0 11.972 11.972 0.000 40 19 no 0.012 0 0
1 34 ARG QB 14 no 100.0 100.0 0.682 0.682 0.000 18 7 no 0.043 0 0
1 34 ARG QD 15 no 100.0 0.0 0.000 0.001 0.001 18 10 no 0.065 0 0
1 34 ARG QG 12 no 60.0 100.0 0.095 0.095 0.000 20 7 no 0.019 0 0
1 35 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 36 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 37 TYR QB 11 no 100.0 100.0 1.017 1.017 0.000 20 6 no 0.000 0 0
1 38 LEU QB 23 no 100.0 100.0 1.527 1.527 0.000 13 6 no 0.022 0 0
1 38 LEU QD 7 no 100.0 100.0 6.416 6.416 0.000 22 9 no 0.018 0 0
1 39 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 39 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 24 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.048 0 0
1 42 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 48 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 20, 2024 4:27:26 PM GMT (wattos1)