Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614725 | 5mgq RC | 34069 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mgq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 0.378
_Stereo_assign_list.Total_e_high_states 66.058
_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 CYS QB 16 no 100.0 100.0 2.887 2.889 0.001 9 0 no 0.058 0 0
1 3 ASN QD 32 no 50.0 99.9 0.618 0.619 0.001 3 0 no 0.080 0 0
1 7 CYS QB 2 no 100.0 99.9 0.059 0.059 0.000 23 0 no 0.232 0 0
1 10 GLN QB 12 no 100.0 100.0 2.623 2.623 0.001 10 2 no 0.041 0 0
1 10 GLN QE 14 no 100.0 99.8 1.592 1.595 0.003 10 3 no 0.099 0 0
1 10 GLN QG 6 no 100.0 100.0 0.426 0.426 0.000 12 2 no 0.015 0 0
1 11 ARG QG 28 no 5.0 90.6 0.001 0.001 0.000 5 0 no 0.033 0 0
1 12 LEU QB 8 no 100.0 100.0 0.029 0.029 0.000 12 3 no 0.159 0 0
1 12 LEU QD 5 no 100.0 100.0 8.319 8.319 0.000 16 5 no 0.000 0 0
1 14 ASN QD 3 no 100.0 99.9 6.598 6.604 0.007 20 4 no 0.154 0 0
1 15 PHE QB 13 no 100.0 99.9 1.668 1.669 0.002 10 3 no 0.066 0 0
1 16 LEU QB 7 no 95.0 9.0 0.007 0.077 0.070 12 3 no 0.292 0 0
1 16 LEU QD 4 no 100.0 100.0 15.022 15.024 0.002 18 3 no 0.089 0 0
1 17 VAL QG 1 no 100.0 99.6 6.125 6.147 0.022 25 7 no 0.188 0 0
1 18 HIS QB 19 no 70.0 96.7 0.436 0.451 0.015 9 4 no 0.184 0 0
1 19 SER QB 11 no 95.0 99.2 1.294 1.304 0.010 10 2 no 0.190 0 0
1 20 SER QB 26 no 100.0 99.9 1.398 1.399 0.001 6 2 no 0.094 0 0
1 21 ASN QB 18 no 100.0 99.8 4.374 4.382 0.008 9 4 no 0.123 0 0
1 21 ASN QD 23 no 35.0 97.0 0.178 0.184 0.005 7 3 no 0.247 0 0
1 22 ASN QB 22 no 25.0 63.1 0.052 0.082 0.030 8 2 no 0.260 0 0
1 22 ASN QD 10 no 100.0 93.5 0.376 0.402 0.026 11 2 no 0.222 0 0
1 23 PHE QB 9 no 65.0 98.5 3.990 4.053 0.063 11 0 no 0.240 0 0
1 24 GLY QA 17 no 100.0 63.6 0.052 0.082 0.030 9 3 no 0.201 0 0
1 26 ILE QG 21 no 100.0 94.5 0.382 0.404 0.022 8 0 no 0.182 0 0
1 27 LEU QB 24 no 90.0 92.6 0.196 0.212 0.016 6 0 no 0.242 0 0
1 27 LEU QD 15 no 100.0 98.9 1.858 1.879 0.020 10 4 no 0.201 0 0
1 28 SER QB 25 no 45.0 98.0 0.346 0.353 0.007 6 1 no 0.160 0 0
1 29 SER QB 31 no 10.0 43.8 0.003 0.006 0.003 3 0 no 0.106 0 0
1 31 ASN QD 29 no 80.0 98.5 0.575 0.584 0.009 4 0 no 0.209 0 0
1 32 VAL QG 20 no 100.0 99.9 3.402 3.404 0.002 8 0 no 0.109 0 0
1 34 SER QB 30 no 70.0 99.4 0.221 0.222 0.001 3 0 no 0.090 0 0
1 35 ASN QB 27 no 70.0 99.8 0.572 0.572 0.001 5 0 no 0.085 0 0
stop_
save_