Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445965 | 2kky RC | 16375 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kky
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_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 0.869
_Stereo_assign_list.Total_e_high_states 268.919
_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 2 GLN QB 102 no 70.0 99.7 0.109 0.110 0.000 10 2 no 0.061 0 0
1 2 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.067 0 0
1 3 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 GLU QG 106 no 95.0 99.5 0.710 0.714 0.003 10 4 no 0.206 0 0
1 4 SER QB 123 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.115 0 0
1 5 ILE QG 61 no 100.0 99.9 0.629 0.630 0.000 18 0 no 0.052 0 0
1 6 GLN QE 12 no 100.0 98.7 1.293 1.311 0.018 33 14 no 0.174 0 0
1 6 GLN QG 63 no 100.0 99.1 1.253 1.265 0.012 18 4 no 0.158 0 0
1 7 ASN QB 55 no 100.0 99.2 5.567 5.610 0.043 19 5 no 0.275 0 0
1 7 ASN QD 82 no 30.0 95.8 0.023 0.024 0.001 14 3 no 0.118 0 0
1 8 LYS QB 32 no 100.0 99.7 1.162 1.166 0.004 24 11 no 0.117 0 0
1 8 LYS QD 83 no 100.0 99.4 7.699 7.746 0.046 14 4 no 0.187 0 0
1 8 LYS QE 9 no 100.0 99.1 4.584 4.628 0.044 34 11 no 0.279 0 0
1 8 LYS QG 44 no 100.0 99.7 1.443 1.448 0.005 22 8 no 0.140 0 0
1 9 ILE QG 54 no 100.0 99.9 0.860 0.861 0.001 19 0 no 0.078 0 0
1 11 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QG 52 no 85.0 79.9 0.245 0.307 0.062 20 5 no 0.275 0 0
1 12 CYS QB 59 no 95.0 96.2 2.123 2.207 0.084 19 8 no 0.399 0 0
1 13 LYS QB 20 no 100.0 97.8 0.742 0.759 0.017 29 8 no 0.159 0 0
1 13 LYS QD 57 no 100.0 99.2 4.726 4.765 0.039 19 6 no 0.242 0 0
1 13 LYS QG 69 no 100.0 99.4 3.117 3.137 0.020 17 3 no 0.251 0 0
1 14 PHE QB 128 no 100.0 99.4 2.073 2.085 0.013 4 0 no 0.217 0 0
1 15 SER QB 93 no 0.0 0.0 0.000 0.010 0.010 12 4 no 0.190 0 0
1 16 VAL QG 1 no 100.0 100.0 9.077 9.078 0.000 57 27 no 0.025 0 0
1 17 CYS QB 27 no 100.0 99.4 1.297 1.304 0.007 26 14 no 0.208 0 0
1 18 PRO QB 88 no 100.0 99.7 1.110 1.113 0.003 13 6 no 0.157 0 0
1 18 PRO QD 46 no 100.0 99.4 0.248 0.249 0.002 22 14 no 0.124 0 0
1 18 PRO QG 85 no 100.0 99.9 2.154 2.157 0.003 14 9 no 0.095 0 0
1 20 ARG QB 92 no 95.0 99.6 0.597 0.600 0.003 12 4 no 0.162 0 0
1 20 ARG QG 105 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.208 0 0
1 21 LEU QB 70 no 100.0 100.0 0.011 0.011 0.000 17 4 no 0.000 0 0
1 21 LEU QD 13 no 100.0 100.0 8.837 8.839 0.002 32 8 no 0.103 0 0
1 22 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 23 CYS QB 108 no 100.0 100.0 0.926 0.926 0.000 9 3 no 0.000 0 0
1 24 PRO QB 107 no 100.0 100.0 0.648 0.648 0.000 9 1 no 0.000 0 0
1 24 PRO QD 90 no 45.0 95.7 0.003 0.003 0.000 12 3 no 0.048 0 0
1 24 PRO QG 100 no 100.0 100.0 0.630 0.630 0.000 10 0 no 0.000 0 0
1 25 LEU QB 60 no 100.0 100.0 2.549 2.550 0.001 19 10 no 0.105 0 0
1 25 LEU QD 6 no 100.0 100.0 15.864 15.868 0.004 47 30 no 0.123 0 0
1 26 GLU QG 91 no 100.0 99.3 0.826 0.832 0.006 12 4 no 0.141 0 0
1 28 ILE QG 28 no 100.0 100.0 2.452 2.453 0.001 25 12 no 0.072 0 0
1 29 GLN QB 86 no 25.0 65.2 0.000 0.000 0.000 13 5 no 0.042 0 0
1 29 GLN QE 75 no 100.0 93.9 0.181 0.192 0.012 16 13 no 0.160 0 0
1 29 GLN QG 43 no 100.0 99.9 6.828 6.832 0.004 22 8 no 0.105 0 0
1 30 CYS QB 10 no 100.0 100.0 2.562 2.563 0.001 34 13 no 0.070 0 0
1 31 PRO QB 111 no 75.0 99.6 0.064 0.065 0.000 8 1 no 0.048 0 0
1 31 PRO QD 39 no 100.0 100.0 0.574 0.574 0.000 22 6 no 0.010 0 0
1 31 PRO QG 98 no 95.0 100.0 0.704 0.705 0.000 11 1 no 0.042 0 0
1 32 ILE QG 62 no 100.0 99.2 0.088 0.089 0.001 18 3 no 0.106 0 0
1 34 LEU QB 73 no 100.0 99.9 2.387 2.388 0.001 16 7 no 0.091 0 0
1 34 LEU QD 74 no 100.0 100.0 6.578 6.581 0.002 16 8 no 0.130 0 0
1 35 GLU QB 110 no 100.0 99.2 4.015 4.046 0.031 8 0 no 0.269 0 0
1 36 GLN QB 68 no 100.0 99.9 0.913 0.914 0.001 18 14 no 0.070 0 0
1 36 GLN QE 50 no 100.0 100.0 0.133 0.133 0.000 21 18 no 0.000 0 0
1 36 GLN QG 33 no 100.0 99.9 1.867 1.868 0.002 24 16 no 0.102 0 0
1 37 PRO QB 31 no 100.0 99.9 1.503 1.504 0.001 24 11 no 0.062 0 0
1 37 PRO QD 11 no 100.0 99.2 1.456 1.469 0.012 34 19 no 0.151 0 0
1 37 PRO QG 37 no 100.0 98.5 1.039 1.055 0.016 23 16 no 0.164 0 0
1 38 GLU QB 103 no 100.0 95.4 0.251 0.263 0.012 10 3 no 0.163 0 0
1 38 GLU QG 95 no 100.0 99.9 1.446 1.448 0.002 12 6 no 0.102 0 0
1 39 LYS QB 81 no 100.0 98.6 1.189 1.207 0.017 14 3 no 0.272 0 0
1 39 LYS QD 26 no 100.0 96.4 0.911 0.945 0.034 26 11 no 0.272 0 0
1 39 LYS QG 58 no 100.0 99.7 3.476 3.485 0.009 19 7 no 0.175 0 0
1 40 GLY QA 15 no 100.0 99.8 2.339 2.344 0.005 32 12 no 0.162 0 0
1 41 ILE QG 42 no 100.0 100.0 1.498 1.498 0.000 22 7 no 0.000 0 0
1 42 PHE QB 71 no 10.0 100.0 0.001 0.001 0.000 16 5 no 0.000 0 0
1 43 VAL QG 2 no 100.0 100.0 15.950 15.950 0.000 55 15 no 0.042 0 0
1 44 LYS QB 35 no 100.0 94.7 0.460 0.486 0.026 23 6 no 0.385 0 0
1 44 LYS QD 36 no 100.0 92.4 0.148 0.161 0.012 23 8 no 0.181 0 0
1 44 LYS QG 41 no 100.0 100.0 1.083 1.083 0.000 22 7 no 0.071 0 0
1 45 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
1 45 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.061 0 0
1 49 SER QB 96 no 100.0 100.0 0.140 0.140 0.000 11 0 no 0.015 0 0
1 50 ASP QB 76 no 100.0 0.0 0.000 0.001 0.001 15 4 no 0.094 0 0
1 52 CYS QB 22 no 100.0 99.9 4.420 4.424 0.005 28 10 no 0.151 0 0
1 54 LEU QB 38 no 100.0 100.0 0.258 0.259 0.000 22 6 no 0.022 0 0
1 54 LEU QD 3 no 100.0 100.0 18.853 18.854 0.001 55 21 no 0.065 0 0
1 55 PHE QB 30 no 100.0 99.3 0.088 0.089 0.001 24 7 no 0.057 0 0
1 56 ASP QB 14 no 100.0 99.9 3.648 3.651 0.002 32 9 no 0.083 0 0
1 60 PHE QB 17 no 100.0 100.0 1.365 1.365 0.000 31 13 no 0.000 0 0
1 61 SER QB 72 no 100.0 99.7 1.610 1.614 0.004 16 7 no 0.105 0 0
1 62 ARG QG 79 no 100.0 100.0 3.580 3.581 0.000 14 2 no 0.061 0 0
1 63 LEU QB 16 no 100.0 99.5 2.903 2.918 0.015 31 10 no 0.157 0 0
1 63 LEU QD 4 no 100.0 100.0 12.028 12.030 0.002 50 23 no 0.146 0 0
1 64 VAL QG 5 no 100.0 99.9 19.910 19.923 0.013 49 18 no 0.166 0 0
1 65 GLY QA 53 no 100.0 98.5 0.761 0.772 0.012 20 9 no 0.177 0 0
1 66 GLU QB 45 no 100.0 99.7 1.798 1.803 0.005 22 11 no 0.286 0 0
1 66 GLU QG 48 no 100.0 99.6 1.660 1.666 0.006 21 7 no 0.286 0 0
1 67 GLY QA 101 no 100.0 99.8 0.429 0.430 0.001 10 2 no 0.140 0 0
1 68 LEU QB 67 no 100.0 100.0 0.711 0.711 0.000 18 13 no 0.031 0 0
1 68 LEU QD 21 no 100.0 100.0 5.629 5.629 0.000 29 18 no 0.013 0 0
1 69 PRO QB 89 no 100.0 100.0 1.036 1.036 0.000 12 0 no 0.028 0 0
1 69 PRO QD 66 no 100.0 99.9 0.387 0.387 0.000 18 10 no 0.049 0 0
1 69 PRO QG 113 no 80.0 100.0 0.024 0.024 0.000 7 1 no 0.000 0 0
1 70 HIS QB 18 no 100.0 100.0 1.048 1.048 0.000 30 9 no 0.016 0 0
1 71 PRO QB 87 no 100.0 99.5 1.396 1.403 0.007 13 6 no 0.172 0 0
1 71 PRO QD 25 no 100.0 99.3 1.313 1.322 0.009 26 9 no 0.149 0 0
1 71 PRO QG 80 no 100.0 100.0 0.788 0.788 0.000 14 3 no 0.000 0 0
1 72 LEU QB 64 no 100.0 100.0 0.429 0.429 0.000 18 5 no 0.018 0 0
1 72 LEU QD 8 no 100.0 99.8 8.177 8.190 0.014 35 12 no 0.149 0 0
1 74 ARG QD 109 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.280 0 0
1 75 GLU QB 65 no 100.0 99.9 2.896 2.899 0.003 18 8 no 0.127 0 0
1 75 GLU QG 84 no 0.0 0.0 0.000 0.001 0.001 14 8 no 0.079 0 0
1 76 PRO QB 126 no 85.0 99.9 0.524 0.525 0.001 4 0 no 0.091 0 0
1 76 PRO QD 94 no 100.0 98.1 1.966 2.004 0.038 12 6 no 0.326 0 0
1 76 PRO QG 132 no 90.0 99.8 0.379 0.379 0.001 2 0 no 0.095 0 0
1 77 ILE QG 29 no 45.0 34.5 0.005 0.013 0.009 24 5 no 0.127 0 0
1 80 SER QB 99 no 100.0 100.0 0.871 0.871 0.000 11 2 no 0.074 0 0
1 81 ILE QG 23 no 100.0 100.0 3.034 3.034 0.000 27 6 no 0.074 0 0
1 82 ILE QG 24 no 100.0 98.6 2.143 2.174 0.031 26 7 no 0.279 0 0
1 83 VAL QG 7 no 100.0 99.9 6.846 6.849 0.003 42 19 no 0.129 0 0
1 84 LYS QB 77 no 90.0 97.7 0.166 0.170 0.004 14 1 no 0.174 0 0
1 84 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 86 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 119 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.090 0 0
1 87 GLU QB 56 no 100.0 99.8 0.022 0.022 0.000 19 6 no 0.032 0 0
1 87 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.050 0 0
1 89 ILE QG 78 no 100.0 100.0 3.042 3.043 0.001 14 2 no 0.053 0 0
1 90 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 ASP QB 19 no 100.0 99.8 0.918 0.919 0.002 30 11 no 0.096 0 0
1 92 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 94 ARG QB 47 no 100.0 100.0 1.135 1.135 0.000 21 7 no 0.000 0 0
1 94 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ARG QG 40 no 100.0 100.0 2.209 2.209 0.001 22 7 no 0.095 0 0
1 96 ASN QB 121 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 96 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PHE QB 34 no 100.0 100.0 1.264 1.264 0.000 23 4 no 0.045 0 0
1 98 ILE QG 49 no 100.0 99.6 1.007 1.012 0.004 21 9 no 0.126 0 0
1 99 ILE QG 51 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.093 0 0
1 100 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_