NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634402 |
6gsf   |
34286 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gsf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.462
_Stereo_assign_list.Total_e_high_states 87.881
_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 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.073 0 0
1 9 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 23 no 100.0 0.0 0.000 0.019 0.019 8 2 no 0.296 0 0
1 25 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 27 SER QB 55 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.069 0 0
1 29 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QD 12 no 100.0 99.2 0.856 0.863 0.007 11 2 no 0.169 0 0
1 30 LEU QB 8 no 100.0 99.8 5.432 5.442 0.010 14 6 no 0.165 0 0
1 30 LEU QD 3 no 100.0 99.9 17.750 17.763 0.013 17 5 no 0.340 0 0
1 31 LEU QB 10 no 100.0 99.7 3.101 3.111 0.011 13 6 no 0.272 0 0
1 31 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASN QB 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0
1 38 ASN QD 21 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.135 0 0
1 39 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 40 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 41 ASP QB 35 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.120 0 0
1 44 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 LEU QD 11 no 100.0 99.9 1.124 1.124 0.001 12 2 no 0.053 0 0
1 47 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 49 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QD 48 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 52 LEU QD 63 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.179 0 0
1 53 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.036 0 0
1 53 GLN QE 14 no 100.0 99.2 0.630 0.635 0.005 10 2 no 0.180 0 0
1 54 GLN QE 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 56 LEU QB 15 no 100.0 99.7 0.973 0.976 0.003 10 3 no 0.115 0 0
1 56 LEU QD 9 no 100.0 99.9 7.891 7.897 0.006 13 3 no 0.198 0 0
1 57 ASP QB 34 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.182 0 0
1 58 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 59 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.043 0 0
1 62 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 63 ILE QG 33 no 100.0 99.1 2.050 2.069 0.019 6 0 no 0.308 0 0
1 66 GLU QB 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 66 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 67 LEU QD 31 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.115 0 0
1 68 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 68 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 PRO QB 71 no 100.0 100.0 1.303 1.303 0.000 1 1 no 0.089 0 0
1 70 PRO QD 30 no 100.0 99.8 3.084 3.089 0.006 6 0 no 0.167 0 0
1 70 PRO QG 54 no 100.0 98.5 0.742 0.754 0.011 4 1 no 0.334 0 0
1 72 ARG QB 13 no 100.0 98.4 1.669 1.695 0.027 10 2 no 0.388 0 0
1 72 ARG QD 22 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.229 0 0
1 73 GLY QA 17 no 100.0 99.9 3.665 3.670 0.005 10 4 no 0.180 0 0
1 74 GLN QB 5 no 100.0 99.6 7.374 7.404 0.031 15 8 no 0.368 0 0
1 74 GLN QE 1 no 100.0 99.3 6.055 6.097 0.042 20 9 no 0.472 0 0
1 76 LEU QB 28 no 100.0 100.0 0.502 0.502 0.000 7 5 no 0.021 0 0
1 76 LEU QD 2 no 100.0 99.5 14.518 14.591 0.073 19 7 no 0.675 0 2
1 78 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 79 MET QB 19 no 100.0 99.9 3.817 3.821 0.004 9 2 no 0.121 0 0
1 79 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QE 7 no 100.0 0.0 0.000 0.010 0.010 14 2 no 0.326 0 0
1 81 GLN QE 4 no 100.0 97.4 3.744 3.845 0.100 16 0 no 0.708 0 4
1 81 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ILE QG 27 no 100.0 98.9 1.141 1.153 0.012 7 0 no 0.239 0 0
1 84 ASP QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0
1 86 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 LYS QE 24 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.061 0 0
1 87 LYS QG 43 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.220 0 0
1 88 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 89 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 7:29:08 AM GMT (wattos1)