Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447663 | 2kqr RC | 16610 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kqr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 0.763
_Stereo_assign_list.Total_e_high_states 38.023
_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 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 4 no 0.0 0.0 0.000 0.055 0.055 18 2 no 0.216 0 0
1 7 ILE QG 21 no 100.0 96.8 1.310 1.353 0.043 11 1 no 0.208 0 0
1 8 CYS QB 20 no 100.0 0.0 0.000 0.179 0.179 12 4 no 0.637 0 6
1 9 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 16 no 100.0 99.8 3.025 3.033 0.008 12 1 no 0.131 0 0
1 9 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLU QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 10 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 12 GLY QA 3 no 100.0 90.5 1.981 2.189 0.208 19 9 no 0.637 0 6
1 14 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QB 1 no 100.0 99.9 0.941 0.942 0.001 22 8 no 0.100 0 0
1 16 ASN QD 6 no 0.0 0.0 0.000 0.001 0.001 18 10 no 0.100 0 0
1 17 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 12 no 100.0 100.0 0.701 0.701 0.000 15 6 no 0.000 0 0
1 20 GLU QB 33 no 65.0 80.8 0.008 0.010 0.002 8 0 no 0.067 0 0
1 20 GLU QG 27 no 100.0 98.8 0.568 0.576 0.007 9 0 no 0.103 0 0
1 21 LEU QB 40 no 100.0 99.9 0.270 0.270 0.000 7 2 no 0.036 0 0
1 21 LEU QD 49 no 100.0 0.0 0.000 0.018 0.018 6 2 no 0.237 0 0
1 22 LYS QB 2 no 100.0 100.0 1.293 1.293 0.000 21 13 no 0.065 0 0
1 22 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 22 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 PRO QD 11 no 100.0 99.7 1.001 1.003 0.003 15 5 no 0.130 0 0
1 23 PRO QG 22 no 55.0 100.0 0.150 0.150 0.000 11 5 no 0.009 0 0
1 24 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 25 ARG QB 24 no 95.0 54.6 0.016 0.030 0.013 10 0 no 0.222 0 0
1 25 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 25 ARG QG 56 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.130 0 0
1 27 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.053 0 0
1 27 LEU QD 9 no 0.0 0.0 0.000 0.002 0.002 16 8 no 0.055 0 0
1 28 TYR QB 32 no 100.0 100.0 0.200 0.200 0.000 8 0 no 0.000 0 0
1 29 GLN QE 46 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.171 0 0
1 29 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 MET QB 31 no 95.0 91.8 0.101 0.110 0.009 8 0 no 0.111 0 0
1 32 ILE QG 15 no 100.0 99.5 0.651 0.654 0.003 13 0 no 0.089 0 0
1 33 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QG 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 36 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 37 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 38 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 42 LEU QB 5 no 100.0 94.5 0.029 0.030 0.002 18 8 no 0.113 0 0
1 42 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.007 0 0
1 43 ILE QG 30 no 100.0 98.6 0.336 0.341 0.005 8 0 no 0.259 0 0
1 44 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 44 ARG QD 13 no 100.0 99.3 3.944 3.972 0.028 14 6 no 0.281 0 0
1 44 ARG QG 51 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.165 0 0
1 47 LYS QB 37 no 0.0 0.0 0.000 0.020 0.020 8 4 no 0.181 0 0
1 50 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QB 36 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.150 0 0
1 51 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 52 VAL QG 7 no 100.0 100.0 12.443 12.446 0.003 17 6 no 0.104 0 0
1 53 TRP QB 8 no 100.0 99.4 2.526 2.542 0.016 16 8 no 0.145 0 0
1 54 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 54 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 57 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QB 18 no 100.0 99.0 4.699 4.746 0.048 12 4 no 0.235 0 0
1 61 LEU QD 10 no 100.0 98.4 0.419 0.426 0.007 15 4 no 0.120 0 0
1 66 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 23 no 10.0 69.0 0.033 0.048 0.015 10 0 no 0.224 0 0
1 67 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 39 no 100.0 97.4 0.558 0.573 0.015 7 0 no 0.167 0 0
1 70 GLN QB 43 no 80.0 95.9 0.038 0.040 0.002 6 0 no 0.129 0 0
1 70 GLN QG 42 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.201 0 0
1 71 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 72 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 17 no 55.0 63.7 0.019 0.029 0.011 12 4 no 0.150 0 0
1 73 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 75 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 83 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
stop_
save_