Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
472828 | 1nla RC | 4540 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nla
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 13
_Stereo_assign_list.Total_e_low_states 4696.942
_Stereo_assign_list.Total_e_high_states 5500.080
_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 8 PRO QB 18 no 100.0 5.3 0.260 4.874 4.614 11 1 yes 2.332 14 26
1 8 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QD 2 no 100.0 86.0 28.174 32.766 4.592 33 1 yes 2.482 13 15
1 12 ASN QB 20 no 76.9 98.3 0.013 0.013 0.000 10 4 no 0.054 0 0
1 12 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
1 13 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 TRP QB 33 no 100.0 0.0 0.000 0.055 0.055 6 0 no 0.187 0 0
1 15 PRO QB 32 no 100.0 96.6 1.086 1.124 0.038 6 0 no 0.332 0 0
1 16 ARG QB 45 no 0.0 0.0 0.000 0.100 0.100 4 0 no 0.627 0 1
1 19 LEU QB 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 20 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 21 LEU QB 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
1 21 LEU QD 8 no 100.0 14.0 230.486 1648.400 1417.914 21 0 yes 15.124 143 143
1 22 VAL QG 10 no 100.0 3.3 7.647 231.525 223.878 20 5 yes 9.870 39 39
1 23 ARG QG 68 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.136 0 0
1 24 LYS QG 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 25 VAL QG 12 no 100.0 4.2 22.135 521.514 499.378 18 6 yes 12.655 65 65
1 29 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 31 ARG QD 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 32 SER QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 33 VAL QG 6 no 100.0 45.2 4.062 8.991 4.930 26 7 yes 2.433 13 13
1 34 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 36 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 30 no 100.0 0.0 0.000 0.065 0.065 6 0 no 0.288 0 0
1 38 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.072 0 0
1 39 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 ARG QB 63 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.105 0 0
1 40 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 4 yes 100.0 35.7 107.606 301.038 193.432 31 0 yes 7.524 182 230
1 42 MET QB 23 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.111 0 0
1 43 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 49 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 PRO QB 17 no 100.0 5.4 0.261 4.869 4.607 11 1 yes 2.319 14 26
2 8 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LEU QD 1 no 100.0 86.0 28.204 32.780 4.576 33 1 yes 2.468 13 15
2 12 ASN QB 19 no 76.9 98.5 0.013 0.013 0.000 10 4 no 0.050 0 0
2 12 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.033 0 0
2 13 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 14 TRP QB 28 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.182 0 0
2 15 PRO QB 27 no 100.0 96.5 1.086 1.125 0.039 6 0 no 0.342 0 0
2 16 ARG QB 40 no 100.0 0.0 0.000 0.102 0.102 4 0 no 0.628 0 1
2 19 LEU QB 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
2 20 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
2 21 LEU QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
2 21 LEU QD 7 no 100.0 14.0 230.531 1647.805 1417.273 21 0 yes 15.130 143 143
2 22 VAL QG 9 no 100.0 3.3 7.631 231.364 223.733 20 5 yes 9.872 39 39
2 23 ARG QG 57 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.145 0 0
2 24 LYS QG 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
2 25 VAL QG 11 no 100.0 4.3 22.184 521.240 499.056 18 6 yes 12.656 65 65
2 29 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
2 31 ARG QD 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
2 32 SER QB 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
2 33 VAL QG 5 no 100.0 45.2 4.065 8.985 4.921 26 7 yes 2.415 13 13
2 34 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
2 36 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 GLU QG 25 no 100.0 0.0 0.000 0.065 0.065 6 0 no 0.285 0 0
2 38 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 GLN QE 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.073 0 0
2 39 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 40 ARG QB 52 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.117 0 0
2 40 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 VAL QG 3 yes 100.0 35.8 107.694 301.172 193.478 31 0 yes 7.522 182 230
2 42 MET QB 21 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.111 0 0
2 43 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
2 49 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_