Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562183 | 2m7s RC | 19203 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 43.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.337
_Stereo_assign_list.Total_e_high_states 204.262
_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 5 GLY QA 22 no 70.0 20.6 0.006 0.031 0.024 1 0 no 0.416 0 0
1 16 ASN QD 12 no 80.0 98.3 0.102 0.104 0.002 15 5 no 0.072 0 0
1 18 VAL QG 8 no 100.0 99.9 13.176 13.186 0.010 18 4 no 0.246 0 0
1 19 VAL QG 6 no 75.0 88.2 14.785 16.767 1.982 19 2 yes 1.991 16 28
1 20 VAL QG 4 yes 95.0 86.8 14.236 16.408 2.172 27 8 yes 2.329 7 11
1 22 GLY QA 18 no 65.0 3.7 0.032 0.868 0.837 4 1 yes 1.499 7 11
1 23 LEU QD 1 no 55.0 33.4 3.510 10.522 7.012 37 15 yes 1.897 50 108
1 27 GLY QA 17 no 70.0 83.4 0.061 0.073 0.012 5 0 no 0.623 0 1
1 30 GLN QE 20 no 100.0 99.9 1.817 1.819 0.002 3 2 no 0.080 0 0
1 32 LEU QD 7 yes 100.0 87.5 10.785 12.321 1.535 19 8 no 0.133 0 0
1 40 GLY QA 19 no 80.0 100.0 0.106 0.106 0.000 3 1 no 0.000 0 0
1 42 VAL QG 2 no 75.0 72.8 16.954 23.303 6.349 32 7 yes 2.056 32 65
1 47 VAL QG 5 no 55.0 18.3 1.667 9.110 7.443 23 7 yes 2.284 19 39
1 51 GLY QA 16 no 100.0 97.3 0.942 0.969 0.026 6 3 no 0.395 0 0
1 53 GLY QA 9 yes 100.0 83.9 3.694 4.401 0.707 17 5 no 0.095 0 0
1 55 VAL QG 3 yes 100.0 86.4 19.328 22.366 3.038 27 8 yes 1.467 1 1
1 57 PHE QD 11 no 100.0 100.0 44.247 44.258 0.010 16 8 no 0.114 0 0
1 58 VAL QG 14 no 55.0 60.4 2.731 4.521 1.790 12 3 yes 2.346 8 12
1 67 VAL QG 10 no 100.0 85.6 9.319 10.892 1.573 16 3 yes 1.970 13 14
1 72 ASN QD 23 no 100.0 100.0 0.060 0.060 0.000 1 1 no 0.487 0 0
1 80 GLY QA 21 no 100.0 95.0 0.131 0.138 0.007 2 0 no 0.092 0 0
1 87 VAL QG 15 no 70.0 73.2 4.916 6.715 1.798 11 1 yes 1.967 51 99
1 89 VAL QG 13 no 100.0 99.9 5.319 5.325 0.006 13 1 no 0.104 0 0
stop_
save_