NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630327 |
5zmb   |
36175 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zmb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.220
_Stereo_assign_list.Total_e_high_states 46.208
_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 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 10 no 100.0 100.0 1.024 1.024 0.000 12 2 no 0.013 0 0
1 10 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 16 PHE QD 23 no 100.0 100.0 1.174 1.174 0.000 8 2 no 0.021 0 0
1 18 LEU QB 54 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 18 LEU QD 3 no 100.0 100.0 9.495 9.495 0.000 18 2 no 0.013 0 0
1 19 SER QB 16 no 75.0 100.0 0.063 0.063 0.000 9 0 no 0.000 0 0
1 21 ASP QB 22 no 80.0 74.9 0.041 0.054 0.014 8 0 no 0.147 0 0
1 22 SER QB 39 no 90.0 97.7 0.041 0.042 0.001 4 2 no 0.054 0 0
1 23 ASN QB 45 no 100.0 100.0 0.028 0.028 0.000 3 0 no 0.000 0 0
1 23 ASN QD 12 no 100.0 99.5 0.218 0.219 0.001 11 2 no 0.054 0 0
1 24 HIS QB 24 no 90.0 100.0 0.027 0.027 0.000 7 0 no 0.009 0 0
1 26 LEU QB 26 no 95.0 36.3 0.000 0.000 0.000 7 2 no 0.013 0 0
1 26 LEU QD 6 no 80.0 100.0 0.348 0.349 0.000 15 3 no 0.022 0 0
1 27 ARG QB 53 no 5.0 99.4 0.009 0.009 0.000 2 0 no 0.029 0 0
1 28 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 VAL QG 38 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLN QB 25 no 100.0 100.0 0.244 0.244 0.000 7 2 no 0.001 0 0
1 32 GLN QE 11 no 100.0 57.0 0.003 0.005 0.002 12 4 no 0.082 0 0
1 33 PHE QB 14 no 30.0 100.0 0.001 0.001 0.000 10 0 no 0.002 0 0
1 36 GLU QB 52 no 60.0 100.0 0.139 0.139 0.000 2 0 no 0.015 0 0
1 36 GLU QG 51 no 10.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 37 VAL QG 1 no 100.0 99.6 6.715 6.738 0.024 21 5 no 0.220 0 0
1 40 LEU QB 30 no 95.0 99.8 0.175 0.175 0.000 6 1 no 0.034 0 0
1 40 LEU QD 31 no 85.0 99.9 0.070 0.070 0.000 6 2 no 0.031 0 0
1 41 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 42 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 4 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.108 0 0
1 44 ASN QD 7 no 100.0 0.0 0.000 0.001 0.001 15 4 no 0.101 0 0
1 46 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TYR QB 9 no 25.0 100.0 0.037 0.037 0.000 12 0 no 0.014 0 0
1 49 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 ASN QB 5 no 100.0 100.0 1.290 1.290 0.000 17 6 no 0.000 0 0
1 51 ASN QD 2 no 100.0 100.0 0.579 0.579 0.000 19 8 no 0.024 0 0
1 52 HIS QB 20 no 75.0 95.8 0.286 0.299 0.012 8 0 no 0.156 0 0
1 53 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 GLY QA 32 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.009 0 0
1 56 LEU QB 37 no 15.0 92.8 0.002 0.003 0.000 4 0 no 0.045 0 0
1 56 LEU QD 27 no 90.0 100.0 1.275 1.275 0.000 7 3 no 0.028 0 0
1 57 LEU QB 33 no 90.0 88.2 0.933 1.059 0.125 5 0 no 0.978 0 4
1 58 LEU QB 48 no 65.0 90.1 0.065 0.073 0.007 2 0 no 0.302 0 0
1 59 ASP QB 19 no 90.0 99.9 0.397 0.398 0.000 8 0 no 0.051 0 0
1 60 ASP QB 15 no 100.0 85.5 0.000 0.000 0.000 9 0 no 0.013 0 0
1 61 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 36 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 70 LYS QB 35 no 100.0 100.0 0.101 0.101 0.000 4 0 no 0.000 0 0
1 71 LYS QB 59 no 20.0 100.0 0.046 0.046 0.000 1 0 no 0.004 0 0
1 72 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 74 VAL QG 13 no 100.0 99.9 1.357 1.358 0.001 10 0 no 0.054 0 0
1 75 PHE QB 17 no 100.0 0.0 0.000 0.003 0.003 9 2 no 0.127 0 0
1 75 PHE QD 8 no 100.0 99.9 19.794 19.821 0.027 13 1 no 0.205 0 0
1 80 LYS QB 58 no 10.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 3:51:35 AM GMT (wattos1)