NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617415 |
2ndi   |
26062 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ndi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 0.171
_Stereo_assign_list.Total_e_high_states 84.979
_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 LEU QB 25 no 100.0 100.0 0.019 0.019 0.000 5 0 no 0.000 0 0
1 2 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 CYS QB 8 no 100.0 100.0 1.299 1.299 0.000 10 4 no 0.018 0 0
1 4 SER QB 9 no 100.0 99.9 7.182 7.187 0.005 9 5 no 0.079 0 0
1 5 GLU QB 13 no 100.0 99.5 1.136 1.142 0.005 8 2 no 0.089 0 0
1 5 GLU QG 28 no 100.0 84.3 0.054 0.064 0.010 5 2 no 0.113 0 0
1 6 ASN QB 36 no 95.0 99.9 0.419 0.419 0.000 3 0 no 0.093 0 0
1 7 GLY QA 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.053 0 0
1 8 ASP QB 6 no 35.0 100.0 0.432 0.432 0.000 11 5 no 0.060 0 0
1 9 CYS QB 3 no 100.0 98.9 0.141 0.143 0.002 12 6 no 0.072 0 0
1 12 ASP QB 34 no 85.0 100.0 0.017 0.017 0.000 4 0 no 0.007 0 0
1 13 GLU QB 2 no 100.0 100.0 0.131 0.131 0.000 12 4 no 0.007 0 0
1 13 GLU QG 24 no 20.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 14 CYS QB 12 no 100.0 99.8 0.103 0.103 0.000 8 2 no 0.067 0 0
1 16 VAL QG 5 no 100.0 100.0 8.558 8.559 0.002 11 2 no 0.059 0 0
1 17 ASP QB 20 no 100.0 100.0 2.272 2.273 0.000 6 3 no 0.028 0 0
1 19 VAL QG 15 no 100.0 99.8 7.588 7.602 0.014 8 6 no 0.134 0 0
1 20 PHE QB 31 no 70.0 64.4 0.054 0.084 0.030 5 3 no 0.151 0 0
1 20 PHE QD 30 no 100.0 100.0 4.809 4.809 0.000 5 3 no 0.001 0 0
1 20 PHE QE 29 no 100.0 100.0 16.659 16.660 0.000 5 3 no 0.041 0 0
1 21 GLU QB 17 no 100.0 98.9 3.002 3.034 0.033 7 4 no 0.157 0 0
1 21 GLU QG 46 no 25.0 100.0 0.035 0.035 0.000 1 1 no 0.000 0 0
1 22 GLY QA 18 no 100.0 100.0 0.134 0.134 0.000 6 0 no 0.000 0 0
1 24 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 VAL QG 19 no 100.0 98.1 0.284 0.290 0.005 6 1 no 0.110 0 0
1 27 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 CYS QB 11 no 100.0 99.9 1.561 1.562 0.002 8 2 no 0.072 0 0
1 30 GLU QB 23 no 90.0 99.6 0.165 0.166 0.001 5 0 no 0.080 0 0
1 31 LYS QB 16 no 95.0 99.8 0.286 0.286 0.001 7 1 no 0.071 0 0
1 31 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 GLY QA 43 no 100.0 60.6 0.069 0.113 0.045 1 0 no 0.270 0 0
1 35 ASN QB 4 no 100.0 99.9 1.449 1.451 0.002 12 8 no 0.088 0 0
1 35 ASN QD 14 no 100.0 83.8 0.002 0.002 0.000 8 6 no 0.088 0 0
1 36 PHE QB 32 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.108 0 0
1 36 PHE QD 27 no 100.0 100.0 17.688 17.688 0.000 5 2 no 0.020 0 0
1 36 PHE QE 42 no 95.0 100.0 4.590 4.590 0.000 1 0 no 0.000 0 0
1 39 CYS QB 22 no 100.0 99.8 0.126 0.126 0.000 6 6 no 0.067 0 0
1 40 PRO QB 38 no 95.0 100.0 0.189 0.189 0.000 2 0 no 0.013 0 0
1 40 PRO QD 7 no 100.0 97.3 0.076 0.078 0.002 11 6 no 0.055 0 0
1 40 PRO QG 41 no 95.0 99.7 0.291 0.292 0.001 1 0 no 0.125 0 0
1 41 GLY QA 10 no 100.0 6.5 0.000 0.001 0.001 8 2 no 0.030 0 0
1 42 LEU QB 40 no 100.0 100.0 0.108 0.108 0.000 1 0 no 0.000 0 0
1 42 LEU QD 26 no 100.0 100.0 2.281 2.281 0.000 5 2 no 0.013 0 0
1 44 PRO QB 21 no 90.0 89.4 0.003 0.003 0.000 6 4 no 0.064 0 0
1 44 PRO QD 1 no 100.0 99.9 1.596 1.598 0.002 12 4 no 0.090 0 0
1 45 ILE QG 37 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. Saturday, June 1, 2024 10:53:17 AM GMT (wattos1)