Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385293 | 1kz0 RC | 5289 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kz0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_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 26
_Stereo_assign_list.Total_e_low_states 0.890
_Stereo_assign_list.Total_e_high_states 51.823
_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 1 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 1 ARG QD 24 no 100.0 99.2 0.605 0.610 0.005 3 1 no 0.128 0 0
1 1 ARG QG 27 no 100.0 98.0 0.268 0.273 0.006 3 2 no 0.128 0 0
1 2 GLN QB 8 no 100.0 91.1 0.290 0.319 0.029 12 4 no 0.190 0 0
1 2 GLN QE 17 no 92.3 31.6 0.014 0.043 0.029 6 5 no 0.180 0 0
1 2 GLN QG 21 no 100.0 92.7 0.367 0.396 0.029 4 4 no 0.180 0 0
1 3 ILE QG 15 no 100.0 99.8 2.183 2.187 0.004 8 0 no 0.066 0 0
1 4 LYS QB 14 no 100.0 99.1 0.309 0.312 0.003 8 0 no 0.072 0 0
1 4 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 LYS QE 29 no 100.0 80.9 0.050 0.062 0.012 3 3 no 0.136 0 0
1 4 LYS QG 13 no 100.0 98.4 2.355 2.393 0.038 9 3 no 0.172 0 0
1 5 ILE QG 18 no 100.0 98.9 2.707 2.738 0.031 5 0 no 0.173 0 0
1 6 TRP QB 3 no 100.0 91.9 0.646 0.703 0.057 13 0 no 0.207 0 0
1 7 PHE QD 22 no 100.0 99.5 16.199 16.278 0.078 3 0 no 0.286 0 0
1 7 PHE QE 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLN QB 2 no 100.0 100.0 0.881 0.881 0.000 16 2 no 0.017 0 0
1 8 GLN QE 16 no 100.0 99.9 5.520 5.528 0.008 7 6 no 0.116 0 0
1 8 GLN QG 26 no 100.0 100.0 0.280 0.280 0.000 3 2 no 0.003 0 0
1 9 ASN QB 1 no 100.0 83.1 0.228 0.275 0.046 17 6 no 0.144 0 0
1 9 ASN QD 11 no 100.0 94.6 0.365 0.386 0.021 11 4 no 0.129 0 0
1 10 ARG QB 10 no 100.0 97.2 2.323 2.390 0.067 11 0 no 0.270 0 0
1 10 ARG QD 32 no 100.0 97.8 0.268 0.274 0.006 2 1 no 0.090 0 0
1 10 ARG QG 31 no 76.9 93.1 0.081 0.087 0.006 2 1 no 0.090 0 0
1 11 ARG QB 7 no 100.0 36.6 0.002 0.005 0.003 12 2 no 0.074 0 0
1 11 ARG QD 34 no 100.0 99.0 0.281 0.284 0.003 2 2 no 0.083 0 0
1 11 ARG QG 6 no 100.0 99.7 5.988 6.005 0.016 12 2 no 0.090 0 0
1 12 MET QG 5 no 100.0 98.6 2.892 2.934 0.042 12 2 no 0.263 0 0
1 13 LYS QB 23 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.029 0 0
1 13 LYS QD 28 no 100.0 89.0 0.423 0.475 0.052 3 3 no 0.399 0 0
1 13 LYS QE 19 no 100.0 92.0 0.492 0.535 0.043 5 3 no 0.283 0 0
1 13 LYS QG 9 no 100.0 97.1 2.951 3.040 0.090 12 5 no 0.399 0 0
1 14 TRP QB 4 no 100.0 0.0 0.000 0.150 0.150 12 0 no 0.304 0 0
1 15 LYS QB 12 no 100.0 99.4 1.099 1.105 0.006 10 0 no 0.091 0 0
1 15 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LYS QG 36 no 100.0 100.0 0.408 0.408 0.000 1 1 no 0.000 0 0
1 16 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 20 no 69.2 98.1 0.458 0.467 0.009 4 0 no 0.231 0 0
stop_
save_