Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383836 | 1k42 RC | 5181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k42
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 2.103
_Stereo_assign_list.Total_e_high_states 244.084
_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 3 VAL QG 25 no 16.7 96.1 0.021 0.022 0.001 7 0 no 0.037 0 0
1 17 VAL QG 31 no 100.0 99.9 3.809 3.812 0.003 5 0 no 0.064 0 0
1 18 VAL QG 17 no 100.0 99.9 16.634 16.656 0.022 13 4 no 0.136 0 0
1 21 LEU QD 10 no 100.0 98.7 4.014 4.068 0.054 17 5 no 0.203 0 0
1 25 VAL QG 28 no 100.0 99.9 2.151 2.153 0.002 6 0 no 0.072 0 0
1 30 LEU QD 14 no 100.0 99.8 12.749 12.770 0.021 15 1 no 0.139 0 0
1 32 VAL QG 16 no 100.0 99.8 4.667 4.675 0.007 14 2 no 0.104 0 0
1 36 VAL QG 15 no 100.0 98.8 6.927 7.012 0.085 14 2 no 0.387 0 0
1 41 VAL QG 23 no 100.0 99.9 17.671 17.690 0.019 8 0 no 0.133 0 0
1 42 PHE QB 12 no 100.0 95.5 2.683 2.809 0.127 16 9 no 0.361 0 0
1 45 LEU QD 27 no 100.0 97.4 0.909 0.933 0.024 6 0 no 0.217 0 0
1 56 VAL QG 6 no 100.0 100.0 13.369 13.373 0.004 19 0 no 0.073 0 0
1 57 LEU QD 8 no 100.0 99.9 19.990 20.016 0.026 18 3 no 0.156 0 0
1 59 VAL QG 3 no 100.0 96.9 4.519 4.665 0.146 25 1 no 0.397 0 0
1 61 VAL QG 29 no 100.0 100.0 5.956 5.957 0.000 6 1 no 0.025 0 0
1 64 VAL QG 9 no 100.0 99.9 7.551 7.557 0.005 17 2 no 0.059 0 0
1 68 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 5 no 100.0 100.0 7.199 7.200 0.001 22 2 no 0.059 0 0
1 80 VAL QG 2 no 100.0 100.0 14.516 14.519 0.004 26 4 no 0.073 0 0
1 84 VAL QG 19 no 100.0 98.0 4.288 4.374 0.086 10 0 no 0.287 0 0
1 91 TRP QB 26 no 100.0 99.8 0.474 0.475 0.001 6 0 no 0.037 0 0
1 97 ASP QB 36 no 91.7 2.2 0.004 0.159 0.156 2 2 no 0.399 0 0
1 100 VAL QG 4 no 100.0 100.0 17.729 17.737 0.008 22 1 no 0.071 0 0
1 101 VAL QG 1 no 100.0 99.8 13.750 13.783 0.033 26 2 no 0.165 0 0
1 103 PHE QB 30 no 100.0 100.0 2.020 2.020 0.001 6 2 no 0.063 0 0
1 105 VAL QG 7 no 100.0 97.9 8.360 8.543 0.183 19 1 no 0.344 0 0
1 107 ASN QB 42 no 83.3 75.3 0.837 1.112 0.275 1 1 no 0.000 0 0
1 107 ASN QD 34 no 33.3 30.2 0.120 0.398 0.278 4 1 yes 0.575 0 10
1 113 TYR QB 24 no 100.0 39.2 0.177 0.452 0.275 8 2 yes 0.576 0 10
1 116 LEU QD 21 no 100.0 100.0 11.891 11.893 0.002 10 3 no 0.070 0 0
1 128 PHE QB 32 no 100.0 98.8 1.616 1.635 0.019 5 1 no 0.140 0 0
1 134 VAL QG 20 no 100.0 99.9 6.468 6.473 0.005 10 2 no 0.083 0 0
1 140 VAL QG 18 no 100.0 100.0 5.758 5.761 0.002 10 0 no 0.076 0 0
1 142 ARG QD 38 no 100.0 99.9 2.209 2.211 0.002 1 0 no 0.085 0 0
1 148 GLY QA 37 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.032 0 0
1 152 ASN QD 41 no 41.7 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 153 VAL QG 13 no 100.0 99.0 6.473 6.540 0.066 15 1 no 0.265 0 0
1 155 ASN QD 35 no 100.0 0.0 0.000 0.156 0.156 2 2 no 0.399 0 0
1 158 TYR QB 22 no 100.0 100.0 1.121 1.121 0.000 9 0 no 0.009 0 0
1 162 LEU QD 11 no 100.0 100.0 13.349 13.354 0.005 16 0 no 0.071 0 0
stop_
save_