Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442897 | 2kdi RC | 16114 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_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 0.036
_Stereo_assign_list.Total_e_high_states 33.138
_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 11 GLN QB 47 no 55.0 99.3 0.467 0.471 0.003 10 1 no 0.116 0 0
1 11 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 12 ILE QG 60 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.027 0 0
1 13 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 15 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 LYS QD 33 no 100.0 84.7 0.001 0.001 0.000 13 0 no 0.103 0 0
1 15 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 15 LYS QG 24 no 100.0 94.0 0.002 0.002 0.000 14 1 no 0.064 0 0
1 17 LEU QB 8 no 100.0 49.9 0.001 0.001 0.001 20 4 no 0.065 0 0
1 17 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 19 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 20 LYS QB 14 no 100.0 100.0 0.000 0.000 0.000 17 3 no 0.035 0 0
1 20 LYS QD 38 no 50.0 99.9 0.554 0.554 0.000 12 3 no 0.052 0 0
1 20 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 ILE QG 30 no 25.0 99.0 0.024 0.025 0.000 14 3 no 0.052 0 0
1 24 LEU QB 19 no 100.0 0.4 0.000 0.000 0.000 16 6 no 0.028 0 0
1 24 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 25 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 VAL QG 1 no 100.0 100.0 5.617 5.618 0.001 49 14 no 0.068 0 0
1 27 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 29 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 ILE QG 66 no 15.0 100.0 0.003 0.003 0.000 7 1 no 0.000 0 0
1 34 ASN QB 20 no 55.0 99.8 0.199 0.200 0.000 15 0 no 0.056 0 0
1 35 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.029 0 0
1 37 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.026 0 0
1 39 ILE QG 44 no 35.0 99.5 0.030 0.030 0.000 11 0 no 0.047 0 0
1 40 GLN QB 27 no 100.0 100.0 0.003 0.003 0.000 14 2 no 0.120 0 0
1 40 GLN QG 37 no 20.0 98.2 0.012 0.012 0.000 12 2 no 0.047 0 0
1 41 ASP QB 43 no 5.0 100.0 0.001 0.001 0.000 11 0 no 0.000 0 0
1 42 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 42 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 42 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 43 GLU QB 23 no 100.0 100.0 0.000 0.000 0.000 14 1 no 0.036 0 0
1 43 GLU QG 48 no 35.0 96.5 0.017 0.017 0.001 10 2 no 0.076 0 0
1 44 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 39 no 35.0 99.5 0.388 0.390 0.002 12 4 no 0.071 0 0
1 46 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PRO QB 87 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.077 0 0
1 47 PRO QD 31 no 100.0 100.0 0.001 0.001 0.000 14 6 no 0.075 0 0
1 47 PRO QG 54 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.026 0 0
1 48 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLN QG 16 no 60.0 99.9 0.388 0.389 0.000 16 2 no 0.045 0 0
1 50 GLN QB 46 no 5.0 100.0 0.001 0.001 0.000 11 2 no 0.000 0 0
1 50 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 51 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.095 0 0
1 51 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 52 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 LEU QD 76 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 53 ILE QG 5 no 100.0 98.4 0.005 0.005 0.000 23 4 no 0.083 0 0
1 57 LYS QB 68 no 100.0 95.9 0.000 0.000 0.000 7 4 no 0.062 0 0
1 57 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.045 0 0
1 58 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QD 6 no 100.0 100.0 2.881 2.881 0.000 21 1 no 0.037 0 0
1 60 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QB 4 no 100.0 100.0 0.030 0.030 0.000 27 7 no 0.204 0 0
1 65 LEU QD 2 no 100.0 100.0 6.471 6.471 0.000 45 10 no 0.030 0 0
1 66 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 67 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ARG QB 45 no 30.0 100.0 0.141 0.141 0.000 11 1 no 0.019 0 0
1 72 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 73 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 74 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 LEU QB 7 no 100.0 100.0 0.005 0.005 0.000 20 4 no 0.109 0 0
1 76 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 78 LEU QB 15 no 100.0 100.0 0.001 0.001 0.000 17 4 no 0.043 0 0
1 78 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.081 0 0
1 80 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.045 0 0
1 81 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 82 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 26 no 70.0 99.9 0.363 0.364 0.000 14 2 no 0.050 0 0
1 83 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASP QB 64 no 90.0 100.0 0.878 0.879 0.000 7 0 no 0.064 0 0
1 93 GLU QB 22 no 55.0 99.7 0.198 0.198 0.001 15 4 no 0.067 0 0
1 94 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 75 no 60.0 100.0 0.204 0.204 0.000 6 2 no 0.002 0 0
1 96 LEU QB 12 no 100.0 100.0 0.005 0.005 0.000 18 6 no 0.133 0 0
1 96 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 97 ILE QG 21 no 100.0 100.0 4.738 4.740 0.002 15 2 no 0.068 0 0
1 98 ARG QB 63 no 85.0 99.0 0.025 0.025 0.000 7 0 no 0.042 0 0
1 98 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ARG QG 35 no 80.0 99.9 0.243 0.243 0.000 12 2 no 0.044 0 0
1 99 LYS QB 34 no 30.0 99.2 0.059 0.060 0.000 13 3 no 0.047 0 0
1 99 LYS QD 13 no 30.0 99.6 0.880 0.883 0.003 17 3 no 0.136 0 0
1 99 LYS QG 25 no 60.0 99.1 0.203 0.205 0.002 14 2 no 0.108 0 0
1 101 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLU QB 67 no 50.0 99.5 0.302 0.304 0.002 7 2 no 0.102 0 0
1 102 GLU QG 58 no 95.0 99.8 1.233 1.236 0.003 8 2 no 0.100 0 0
1 103 LEU QB 17 no 50.0 99.4 0.917 0.922 0.005 16 4 no 0.133 0 0
1 103 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.050 0 0
1 104 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 105 LEU QB 10 no 100.0 100.0 0.010 0.010 0.000 19 3 no 0.131 0 0
1 105 LEU QD 3 no 95.0 100.0 4.923 4.924 0.000 27 5 no 0.029 0 0
1 106 LYS QB 53 no 25.0 98.4 0.169 0.172 0.003 9 0 no 0.111 0 0
1 106 LYS QG 11 no 60.0 99.7 0.506 0.508 0.002 18 4 no 0.094 0 0
1 107 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 108 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_