NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
414940 |
2d7o   |
10330 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d7o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.006
_Stereo_assign_list.Total_e_high_states 219.459
_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 9 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 14 VAL QG 7 no 100.0 100.0 9.697 9.697 0.000 20 2 no 0.003 0 0
1 18 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 19 PRO QB 77 no 100.0 100.0 1.592 1.592 0.000 4 0 no 0.001 0 0
1 19 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 GLY QA 32 no 100.0 100.0 4.368 4.368 0.000 12 0 no 0.011 0 0
1 21 LEU QB 30 no 100.0 100.0 1.331 1.331 0.000 13 7 no 0.003 0 0
1 21 LEU QD 2 no 100.0 100.0 15.382 15.382 0.000 34 9 no 0.000 0 0
1 22 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 MET QB 20 no 100.0 100.0 2.310 2.310 0.000 15 2 no 0.010 0 0
1 25 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 VAL QG 3 no 100.0 100.0 22.939 22.939 0.000 31 9 no 0.013 0 0
1 27 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 27 ASN QD 25 no 100.0 100.0 0.709 0.710 0.000 14 4 no 0.033 0 0
1 28 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.048 0 0
1 28 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 29 PRO QB 44 no 100.0 100.0 0.505 0.505 0.000 10 4 no 0.010 0 0
1 29 PRO QD 15 no 100.0 100.0 1.705 1.705 0.000 18 8 no 0.054 0 0
1 29 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PHE QB 21 no 100.0 100.0 1.123 1.123 0.000 15 4 no 0.008 0 0
1 34 ILE QG 42 no 100.0 100.0 0.308 0.308 0.000 10 1 no 0.000 0 0
1 37 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 38 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 42 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 43 GLY QA 88 no 100.0 100.0 0.525 0.525 0.000 2 0 no 0.000 0 0
1 44 LEU QD 27 no 100.0 100.0 13.667 13.667 0.000 13 2 no 0.006 0 0
1 46 LEU QB 39 no 100.0 100.0 0.433 0.433 0.000 11 4 no 0.003 0 0
1 46 LEU QD 9 no 100.0 100.0 7.089 7.089 0.000 20 10 no 0.000 0 0
1 48 VAL QG 1 no 100.0 100.0 20.592 20.592 0.000 35 9 no 0.006 0 0
1 49 GLU QB 37 no 100.0 100.0 0.743 0.743 0.000 11 0 no 0.011 0 0
1 50 GLY QA 23 no 100.0 100.0 1.221 1.221 0.000 15 8 no 0.000 0 0
1 51 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QD 28 no 100.0 100.0 0.545 0.545 0.000 13 4 no 0.000 0 0
1 51 PRO QG 8 no 100.0 100.0 4.496 4.496 0.000 20 8 no 0.003 0 0
1 52 SER QB 41 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.062 0 0
1 53 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 55 GLU QG 55 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.094 0 0
1 56 ILE QG 29 no 100.0 100.0 1.055 1.055 0.000 13 6 no 0.008 0 0
1 58 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 59 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 60 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 ASN QD 6 no 100.0 100.0 1.356 1.356 0.000 20 0 no 0.002 0 0
1 62 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 62 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.003 0 0
1 68 VAL QG 4 no 100.0 100.0 33.059 33.059 0.000 31 10 no 0.009 0 0
1 69 SER QB 16 no 100.0 100.0 0.866 0.866 0.000 17 6 no 0.005 0 0
1 70 TYR QB 22 no 100.0 100.0 1.254 1.254 0.000 15 7 no 0.003 0 0
1 71 LEU QB 38 no 100.0 100.0 2.101 2.101 0.000 11 4 no 0.015 0 0
1 71 LEU QD 5 no 100.0 100.0 14.688 14.688 0.000 22 7 no 0.014 0 0
1 72 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 72 PRO QG 33 no 100.0 100.0 1.010 1.010 0.000 12 2 no 0.002 0 0
1 75 PRO QB 48 no 100.0 100.0 1.062 1.062 0.000 8 3 no 0.000 0 0
1 76 GLY QA 50 no 100.0 100.0 1.051 1.051 0.000 8 5 no 0.003 0 0
1 77 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 78 TYR QB 24 no 100.0 100.0 2.130 2.130 0.000 14 3 no 0.006 0 0
1 80 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 81 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.024 0 0
1 82 VAL QG 13 no 100.0 100.0 21.945 21.945 0.000 18 1 no 0.000 0 0
1 83 ARG QB 12 no 100.0 100.0 4.372 4.372 0.000 19 4 no 0.003 0 0
1 83 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 83 ARG QG 17 no 100.0 100.0 4.136 4.136 0.000 16 0 no 0.001 0 0
1 84 PHE QB 35 no 100.0 100.0 0.506 0.506 0.000 12 4 no 0.000 0 0
1 85 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 88 HIS QB 59 no 100.0 100.0 4.606 4.606 0.000 6 1 no 0.023 0 0
1 90 PRO QB 84 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.043 0 0
1 90 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 PRO QG 83 no 100.0 100.0 0.311 0.311 0.000 2 0 no 0.000 0 0
1 91 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 SER QB 10 no 100.0 100.0 3.417 3.418 0.000 19 1 no 0.026 0 0
1 93 PRO QB 11 no 100.0 100.0 3.163 3.164 0.001 19 4 no 0.034 0 0
1 93 PRO QD 93 no 100.0 100.0 0.970 0.970 0.000 1 0 no 0.000 0 0
1 93 PRO QG 65 no 100.0 100.0 2.388 2.388 0.000 4 0 no 0.000 0 0
1 94 PHE QB 14 no 100.0 100.0 1.508 1.508 0.000 18 5 no 0.005 0 0
1 97 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 98 ILE QG 19 no 100.0 100.0 1.214 1.214 0.000 15 2 no 0.001 0 0
1 100 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 104 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 104 MET QG 49 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.105 0 0
1 107 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 1:10:31 PM GMT (wattos1)