Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573758 | 2ly7 RC | 18712 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ly7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_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 0.032
_Stereo_assign_list.Total_e_high_states 171.131
_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 5 TYR QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 SER QB 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 8 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 HIS QB 37 no 100.0 99.8 1.242 1.245 0.003 9 2 no 0.087 0 0
1 10 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 11 GLU QB 29 no 100.0 100.0 2.459 2.459 0.000 10 2 no 0.004 0 0
1 11 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 4 no 100.0 99.8 1.507 1.511 0.003 24 8 no 0.108 0 0
1 14 GLU QG 9 no 100.0 100.0 1.812 1.812 0.000 15 5 no 0.021 0 0
1 15 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0
1 16 GLU QB 38 no 100.0 100.0 1.315 1.315 0.000 9 3 no 0.000 0 0
1 16 GLU QG 14 no 100.0 99.9 0.316 0.317 0.000 12 0 no 0.045 0 0
1 18 ARG QB 82 no 100.0 100.0 0.351 0.351 0.000 5 0 no 0.000 0 0
1 18 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 48 no 100.0 100.0 2.268 2.268 0.000 8 2 no 0.032 0 0
1 22 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 23 GLY QA 69 no 100.0 100.0 1.697 1.697 0.000 6 0 no 0.017 0 0
1 24 PRO QB 13 no 100.0 100.0 3.618 3.619 0.001 13 6 no 0.063 0 0
1 25 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 26 GLU QB 101 no 100.0 100.0 0.361 0.361 0.000 4 0 no 0.000 0 0
1 26 GLU QG 58 no 100.0 100.0 1.772 1.772 0.000 7 0 no 0.002 0 0
1 27 ILE QG 16 no 100.0 100.0 1.479 1.479 0.001 12 2 no 0.040 0 0
1 29 ARG QB 36 no 100.0 100.0 1.952 1.952 0.000 9 2 no 0.025 0 0
1 30 ASP QB 46 no 100.0 99.9 0.374 0.374 0.000 8 0 no 0.025 0 0
1 32 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 PRO QD 23 no 100.0 100.0 1.106 1.106 0.000 11 2 no 0.042 0 0
1 32 PRO QG 76 no 100.0 100.0 1.502 1.503 0.000 6 2 no 0.037 0 0
1 33 ASN QB 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 33 ASN QD 56 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.141 0 0
1 34 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 35 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 39 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 40 ARG QB 28 no 100.0 100.0 4.566 4.566 0.000 10 2 no 0.007 0 0
1 40 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 ARG QG 83 no 100.0 100.0 0.412 0.412 0.000 5 1 no 0.008 0 0
1 41 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 41 ASN QD 8 no 100.0 100.0 1.543 1.543 0.000 16 3 no 0.023 0 0
1 42 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 42 LEU QD 3 no 100.0 100.0 20.980 20.980 0.000 31 7 no 0.014 0 0
1 43 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 45 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 48 ILE QG 73 no 100.0 100.0 2.433 2.433 0.000 6 1 no 0.035 0 0
1 49 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 109 no 100.0 100.0 0.897 0.897 0.000 3 0 no 0.000 0 0
1 53 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 55 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 56 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 47 no 100.0 100.0 1.197 1.198 0.000 8 1 no 0.046 0 0
1 59 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 60 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.019 0 0
1 61 VAL QG 31 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.061 0 0
1 63 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.018 0 0
1 64 VAL QG 5 no 100.0 100.0 17.337 17.339 0.002 21 4 no 0.063 0 0
1 66 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 66 PRO QD 22 no 100.0 100.0 0.893 0.893 0.000 11 2 no 0.042 0 0
1 66 PRO QG 81 no 100.0 100.0 1.931 1.931 0.000 5 0 no 0.029 0 0
1 67 LYS QB 21 no 100.0 100.0 1.128 1.128 0.000 11 0 no 0.063 0 0
1 68 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 75 GLU QB 65 no 100.0 100.0 1.848 1.848 0.000 6 0 no 0.000 0 0
1 75 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 77 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 84 no 100.0 100.0 0.467 0.467 0.000 5 2 no 0.000 0 0
1 78 LEU QD 11 no 100.0 100.0 4.251 4.251 0.000 13 2 no 0.003 0 0
1 79 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 80 HIS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 PHE QB 34 no 100.0 100.0 3.490 3.490 0.000 9 0 no 0.015 0 0
1 84 GLY QA 145 no 100.0 100.0 1.719 1.719 0.000 1 0 no 0.002 0 0
1 85 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 VAL QG 26 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0
1 92 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0
1 94 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.052 0 0
1 96 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 VAL QG 1 no 100.0 100.0 45.333 45.337 0.004 39 11 no 0.084 0 0
1 98 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 98 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 99 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLY QA 92 no 100.0 99.7 0.635 0.637 0.002 4 0 no 0.143 0 0
1 103 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 106 HIS QB 18 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.026 0 0
1 107 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 LYS QB 33 no 100.0 100.0 3.378 3.378 0.000 9 0 no 0.014 0 0
1 109 LYS QG 64 no 100.0 100.0 1.772 1.772 0.000 6 0 no 0.006 0 0
1 110 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QB 24 no 100.0 100.0 4.564 4.564 0.000 11 3 no 0.011 0 0
1 112 ASN QB 53 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 112 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 113 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 114 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 119 LEU QB 17 no 100.0 99.9 0.688 0.688 0.001 12 4 no 0.119 0 0
1 119 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 120 PRO QB 117 no 100.0 100.0 0.630 0.630 0.000 2 0 no 0.025 0 0
1 120 PRO QD 35 no 100.0 100.0 1.328 1.328 0.000 9 2 no 0.010 0 0
1 120 PRO QG 86 no 100.0 100.0 0.551 0.551 0.000 4 0 no 0.055 0 0
1 121 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.065 0 0
1 124 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 124 ASN QD 10 no 100.0 100.0 0.969 0.969 0.000 14 4 no 0.033 0 0
1 125 GLN QB 7 no 100.0 100.0 1.139 1.139 0.000 16 2 no 0.022 0 0
1 125 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.023 0 0
1 125 GLN QG 6 no 100.0 99.9 2.094 2.096 0.002 18 0 no 0.060 0 0
1 126 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 126 LEU QD 2 no 100.0 100.0 4.835 4.835 0.000 35 13 no 0.034 0 0
1 127 VAL QG 61 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 128 ARG QB 60 no 100.0 100.0 0.589 0.589 0.000 6 0 no 0.021 0 0
1 128 ARG QG 12 no 100.0 100.0 3.625 3.625 0.000 13 4 no 0.020 0 0
1 129 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.040 0 0
1 130 TYR QB 32 no 100.0 100.0 3.274 3.274 0.000 9 0 no 0.008 0 0
1 131 ILE QG 59 no 100.0 99.9 0.942 0.943 0.001 6 0 no 0.070 0 0
1 132 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 133 GLN QB 50 no 100.0 100.0 1.114 1.114 0.000 8 4 no 0.000 0 0
1 133 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 133 GLN QG 80 no 100.0 100.0 1.336 1.336 0.000 5 0 no 0.011 0 0
1 134 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ILE QG 57 no 100.0 100.0 2.083 2.083 0.000 7 0 no 0.012 0 0
1 138 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_