Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397943 | 1t4y RC | 5141 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t4y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 1
_Stereo_assign_list.Total_e_low_states 0.109
_Stereo_assign_list.Total_e_high_states 201.313
_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 103 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 11 GLN QE 110 no 100.0 100.0 0.135 0.135 0.000 1 1 no 0.000 0 0
1 12 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 13 LEU QD 17 no 100.0 99.8 1.360 1.362 0.003 20 8 no 0.054 0 0
1 14 LEU QB 20 no 100.0 100.0 0.012 0.012 0.000 17 4 no 0.109 0 0
1 14 LEU QD 11 no 100.0 100.0 16.309 16.309 0.000 23 10 no 0.007 0 0
1 15 LEU QB 57 no 100.0 100.0 1.187 1.187 0.000 9 5 no 0.000 0 0
1 15 LEU QD 15 no 100.0 100.0 7.183 7.186 0.003 21 9 no 0.052 0 0
1 16 GLN QB 59 no 100.0 100.0 0.056 0.056 0.000 8 0 no 0.000 0 0
1 16 GLN QG 51 no 100.0 100.0 2.260 2.260 0.000 9 0 no 0.015 0 0
1 17 LEU QB 31 no 100.0 100.0 0.316 0.316 0.000 13 4 no 0.004 0 0
1 17 LEU QD 16 no 100.0 100.0 7.557 7.557 0.000 20 6 no 0.018 0 0
1 18 PHE QB 18 no 100.0 100.0 0.001 0.001 0.000 18 6 no 0.000 0 0
1 19 VAL QG 5 no 100.0 100.0 25.531 25.531 0.000 29 8 no 0.000 0 0
1 20 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 22 ARG QD 72 no 100.0 100.0 0.199 0.199 0.000 7 1 no 0.000 0 0
1 23 PRO QD 50 no 100.0 99.9 0.994 0.996 0.001 9 0 no 0.023 0 0
1 23 PRO QG 108 no 100.0 99.9 0.824 0.825 0.001 1 0 no 0.033 0 0
1 24 LEU QB 68 no 100.0 100.0 0.087 0.087 0.000 8 4 no 0.000 0 0
1 24 LEU QD 23 no 100.0 99.9 2.166 2.167 0.002 16 6 no 0.029 0 0
1 28 ILE QG 62 no 100.0 100.0 0.847 0.847 0.000 8 1 no 0.000 0 0
1 29 VAL QG 3 no 100.0 100.0 7.546 7.546 0.000 30 8 no 0.000 0 0
1 30 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.014 0 0
1 31 ARG QG 32 no 100.0 100.0 0.942 0.943 0.000 12 0 no 0.014 0 0
1 32 VAL QG 10 no 100.0 100.0 2.636 2.637 0.001 23 8 no 0.028 0 0
1 33 LYS QB 64 no 100.0 99.8 1.490 1.493 0.003 8 2 no 0.050 0 0
1 33 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.002 0 0
1 33 LYS QG 46 no 100.0 100.0 0.247 0.247 0.000 10 4 no 0.000 0 0
1 34 ASN QB 40 no 100.0 99.3 0.588 0.592 0.004 10 0 no 0.059 0 0
1 34 ASN QD 69 no 100.0 99.9 0.844 0.845 0.000 7 0 no 0.021 0 0
1 35 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 36 LEU QB 44 no 100.0 100.0 0.780 0.780 0.000 10 2 no 0.000 0 0
1 36 LEU QD 35 no 100.0 100.0 7.895 7.895 0.000 12 4 no 0.007 0 0
1 43 VAL QG 41 no 100.0 100.0 7.688 7.688 0.000 10 1 no 0.000 0 0
1 44 PRO QB 96 no 100.0 100.0 0.890 0.890 0.000 3 0 no 0.000 0 0
1 44 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 45 ILE QG 92 no 100.0 100.0 0.270 0.270 0.000 4 0 no 0.000 0 0
1 46 SER QB 53 no 100.0 100.0 1.016 1.016 0.000 9 2 no 0.000 0 0
1 47 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 47 LEU QD 6 no 100.0 100.0 15.149 15.149 0.000 29 15 no 0.002 0 0
1 48 GLN QB 85 no 100.0 99.9 2.848 2.851 0.003 5 0 no 0.053 0 0
1 50 ILE QG 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.017 0 0
1 51 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 51 ASN QD 52 no 100.0 100.0 0.030 0.030 0.000 9 2 no 0.000 0 0
1 52 VAL QG 2 no 100.0 100.0 6.526 6.526 0.000 32 8 no 0.005 0 0
1 55 GLN QB 80 no 100.0 100.0 1.044 1.044 0.000 6 1 no 0.020 0 0
1 55 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 PRO QB 104 no 100.0 98.7 0.956 0.969 0.013 2 1 no 0.114 0 0
1 56 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 GLN QB 83 no 100.0 100.0 0.263 0.263 0.000 5 0 no 0.000 0 0
1 57 GLN QG 67 no 100.0 100.0 0.827 0.827 0.000 8 3 no 0.000 0 0
1 58 LEU QB 54 no 100.0 66.3 0.017 0.026 0.009 9 3 no 0.093 0 0
1 58 LEU QD 9 no 100.0 99.6 1.143 1.147 0.004 23 6 no 0.066 0 0
1 59 VAL QG 7 no 100.0 100.0 20.297 20.299 0.002 27 7 no 0.029 0 0
1 60 GLU QG 45 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 61 TYR QB 24 no 100.0 100.0 0.438 0.438 0.000 14 2 no 0.000 0 0
1 62 TYR QB 25 no 100.0 19.5 0.002 0.012 0.009 14 5 no 0.095 0 0
1 63 ARG QB 78 no 100.0 98.0 0.249 0.254 0.005 6 0 no 0.070 0 0
1 64 LEU QB 27 no 100.0 99.7 0.209 0.210 0.001 14 7 no 0.018 0 0
1 64 LEU QD 1 no 100.0 99.9 7.926 7.932 0.007 37 14 no 0.057 0 0
1 65 VAL QG 66 no 100.0 100.0 0.222 0.222 0.000 8 3 no 0.000 0 0
1 68 PRO QB 19 no 100.0 99.8 0.042 0.042 0.000 17 4 no 0.010 0 0
1 70 LEU QB 39 no 100.0 100.0 0.437 0.437 0.000 11 6 no 0.000 0 0
1 70 LEU QD 8 no 100.0 100.0 0.132 0.132 0.000 24 11 no 0.004 0 0
1 71 VAL QG 14 no 100.0 100.0 9.636 9.636 0.001 21 6 no 0.024 0 0
1 72 LYS QB 93 no 100.0 100.0 0.104 0.104 0.000 4 1 no 0.000 0 0
1 72 LYS QD 65 no 100.0 100.0 0.841 0.841 0.000 8 3 no 0.000 0 0
1 72 LYS QE 75 no 100.0 100.0 0.179 0.179 0.000 7 4 no 0.000 0 0
1 72 LYS QG 26 no 100.0 100.0 0.878 0.878 0.000 14 7 no 0.000 0 0
1 73 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.004 0 0
1 74 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 PRO QD 81 no 100.0 100.0 0.004 0.004 0.000 6 2 no 0.000 0 0
1 75 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 SER QB 99 no 100.0 97.6 0.113 0.116 0.003 2 0 no 0.053 0 0
1 78 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 78 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 78 ARG QG 63 no 100.0 100.0 0.034 0.034 0.000 8 2 no 0.000 0 0
1 79 GLN QB 77 no 100.0 100.0 0.262 0.262 0.000 6 0 no 0.000 0 0
1 79 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 81 LEU QD 4 no 100.0 99.9 2.695 2.698 0.003 30 10 no 0.053 0 0
1 82 SER QB 21 no 100.0 99.6 0.954 0.957 0.004 16 0 no 0.043 0 0
1 83 GLY QA 61 no 100.0 95.5 0.169 0.177 0.008 8 1 no 0.068 0 0
1 84 ILE QG 70 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 85 ASP QB 82 no 100.0 100.0 0.037 0.037 0.000 5 0 no 0.000 0 0
1 86 LEU QB 49 no 100.0 0.0 0.000 0.004 0.004 9 0 no 0.061 0 0
1 86 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 88 ASP QB 90 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.062 0 0
1 89 GLN QB 33 no 100.0 100.0 1.098 1.098 0.000 12 3 no 0.000 0 0
1 89 GLN QE 76 no 100.0 100.0 0.450 0.450 0.000 6 0 no 0.000 0 0
1 90 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 90 LEU QD 13 no 100.0 100.0 5.610 5.611 0.001 21 5 no 0.022 0 0
1 92 ASN QB 34 no 100.0 99.9 2.508 2.510 0.002 12 4 no 0.041 0 0
1 93 GLN QB 48 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.055 0 0
1 93 GLN QE 55 no 100.0 100.0 0.384 0.384 0.000 9 5 no 0.006 0 0
1 93 GLN QG 47 no 100.0 100.0 0.895 0.895 0.000 10 5 no 0.012 0 0
1 94 LEU QB 28 no 100.0 100.0 0.615 0.615 0.000 14 10 no 0.004 0 0
1 94 LEU QD 12 no 100.0 100.0 10.299 10.299 0.000 22 8 no 0.002 0 0
1 95 PRO QB 98 no 100.0 100.0 0.279 0.279 0.000 2 0 no 0.000 0 0
1 95 PRO QD 22 no 100.0 97.6 0.001 0.001 0.000 16 6 no 0.004 0 0
1 95 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 97 TRP QB 37 no 100.0 100.0 0.025 0.025 0.000 11 2 no 0.000 0 0
1 98 LEU QB 60 no 100.0 99.6 1.301 1.306 0.005 8 1 no 0.071 0 0
1 98 LEU QD 42 no 100.0 100.0 2.744 2.744 0.000 10 2 no 0.016 0 0
1 99 VAL QG 29 no 100.0 100.0 0.466 0.466 0.000 13 1 no 0.000 0 0
1 101 GLN QB 97 no 100.0 100.0 0.006 0.006 0.000 3 1 no 0.000 0 0
stop_
save_