Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
473505 | 2jq4 RC | 15269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jq4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 0.092
_Stereo_assign_list.Total_e_high_states 103.921
_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 23 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.037 0 0
1 23 MET QG 19 no 100.0 0.0 0.000 0.010 0.010 16 4 no 0.133 0 0
1 24 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 27 no 95.0 100.0 0.374 0.374 0.000 14 0 no 0.000 0 0
1 28 ARG QB 63 no 95.0 100.0 0.264 0.264 0.000 6 0 no 0.020 0 0
1 28 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QB 57 no 100.0 100.0 1.234 1.234 0.000 7 0 no 0.000 0 0
1 29 GLU QG 33 no 100.0 100.0 2.651 2.652 0.001 14 3 no 0.057 0 0
1 30 ILE QG 20 no 100.0 99.6 0.697 0.700 0.003 16 5 no 0.095 0 0
1 31 LEU QB 26 no 100.0 100.0 1.720 1.720 0.000 15 7 no 0.035 0 0
1 31 LEU QD 3 no 100.0 100.0 9.990 9.995 0.005 37 16 no 0.119 0 0
1 33 LYS QB 30 no 100.0 100.0 0.023 0.023 0.000 14 2 no 0.000 0 0
1 33 LYS QD 47 no 95.0 100.0 0.440 0.440 0.000 10 3 no 0.024 0 0
1 33 LYS QG 17 no 100.0 99.9 1.852 1.854 0.002 16 1 no 0.093 0 0
1 34 PHE QB 15 no 20.0 73.4 0.016 0.022 0.006 17 8 no 0.119 0 0
1 35 GLY QA 39 no 95.0 99.8 0.124 0.124 0.000 12 5 no 0.060 0 0
1 36 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 37 LEU QB 13 no 100.0 99.9 1.639 1.640 0.001 18 10 no 0.069 0 0
1 37 LEU QD 1 no 100.0 100.0 17.742 17.744 0.002 47 14 no 0.077 0 0
1 38 PRO QB 83 no 100.0 99.5 1.164 1.169 0.006 4 1 no 0.125 0 0
1 38 PRO QD 12 no 100.0 99.5 2.174 2.186 0.012 18 9 no 0.147 0 0
1 38 PRO QG 40 no 100.0 100.0 2.012 2.012 0.000 12 6 no 0.019 0 0
1 40 PRO QB 29 no 100.0 100.0 2.216 2.216 0.000 14 2 no 0.032 0 0
1 40 PRO QD 44 no 90.0 98.9 0.599 0.605 0.006 10 0 no 0.090 0 0
1 40 PRO QG 49 no 100.0 100.0 1.208 1.208 0.000 9 0 no 0.016 0 0
1 41 VAL QG 4 no 100.0 100.0 10.779 10.779 0.000 33 9 no 0.063 0 0
1 42 ASP QB 58 no 100.0 100.0 0.420 0.420 0.000 7 2 no 0.000 0 0
1 44 ILE QG 5 no 100.0 100.0 1.101 1.101 0.000 22 2 no 0.043 0 0
1 46 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 47 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LEU QD 36 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.050 0 0
1 51 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLY QA 43 no 100.0 100.0 1.078 1.078 0.000 11 9 no 0.019 0 0
1 55 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.017 0 0
1 58 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 62 GLN QB 35 no 95.0 100.0 0.402 0.402 0.000 14 4 no 0.014 0 0
1 63 LEU QB 21 no 100.0 100.0 1.090 1.090 0.000 16 6 no 0.008 0 0
1 63 LEU QD 8 no 100.0 100.0 4.921 4.923 0.002 20 5 no 0.068 0 0
1 64 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLY QA 32 no 100.0 100.0 4.851 4.851 0.000 14 3 no 0.062 0 0
1 67 ILE QG 10 no 100.0 99.7 1.622 1.627 0.005 18 0 no 0.074 0 0
1 69 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 71 PHE QB 48 no 100.0 100.0 1.644 1.645 0.001 9 0 no 0.065 0 0
1 72 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ILE QG 23 no 100.0 99.9 1.564 1.566 0.002 15 1 no 0.083 0 0
1 74 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 75 PHE QB 9 no 100.0 99.9 0.310 0.310 0.000 20 8 no 0.060 0 0
1 76 PRO QB 31 no 100.0 99.9 2.690 2.693 0.002 14 3 no 0.083 0 0
1 76 PRO QD 16 no 100.0 99.8 0.768 0.769 0.001 17 10 no 0.072 0 0
1 76 PRO QG 14 no 100.0 99.9 1.222 1.223 0.001 17 5 no 0.084 0 0
1 77 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 79 LEU QB 42 no 85.0 100.0 0.979 0.979 0.000 11 6 no 0.000 0 0
1 79 LEU QD 2 no 100.0 100.0 9.137 9.140 0.002 37 14 no 0.089 0 0
1 80 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.033 0 0
1 83 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LYS QE 65 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.169 0 0
1 83 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 85 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QB 52 no 100.0 100.0 1.837 1.837 0.000 8 2 no 0.017 0 0
1 89 LYS QD 24 no 100.0 98.3 0.340 0.346 0.006 15 2 no 0.124 0 0
1 89 LYS QG 50 no 100.0 100.0 2.753 2.753 0.000 8 0 no 0.057 0 0
1 91 ILE QG 25 no 80.0 99.8 0.053 0.053 0.000 15 3 no 0.030 0 0
1 92 GLU QB 7 no 100.0 100.0 0.864 0.864 0.000 20 2 no 0.065 0 0
1 92 GLU QG 11 no 100.0 100.0 2.174 2.174 0.000 18 4 no 0.065 0 0
1 93 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.027 0 0
1 96 LYS QB 37 no 100.0 100.0 0.105 0.105 0.000 13 5 no 0.000 0 0
1 96 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 96 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 96 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ILE QG 6 no 100.0 100.0 2.775 2.776 0.001 22 6 no 0.072 0 0
1 99 LEU QB 41 no 100.0 100.0 0.008 0.008 0.000 11 3 no 0.000 0 0
1 99 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.027 0 0
1 100 ASP QB 28 no 70.0 100.0 0.202 0.202 0.000 14 2 no 0.000 0 0
1 102 LYS QB 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 102 LYS QD 68 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.236 0 0
1 102 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 102 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 103 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_