Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379840 | 1i5t RC | 5026 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i5t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 18.2
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 13.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 25.223
_Stereo_assign_list.Total_e_high_states 182.915
_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 1 GLY QA 81 no 100.0 100.0 0.519 0.519 0.000 8 1 no 0.000 0 0
1 2 ASP QB 24 yes 100.0 74.5 0.231 0.309 0.079 16 6 no 0.240 0 0
1 3 VAL QG 8 no 100.0 100.0 1.659 1.659 0.000 25 3 no 0.000 0 0
1 4 GLU QB 124 no 100.0 97.9 1.149 1.173 0.025 4 0 no 0.158 0 0
1 4 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 LYS QB 31 no 100.0 99.6 4.928 4.949 0.022 15 6 no 0.146 0 0
1 5 LYS QG 100 no 100.0 100.0 0.337 0.337 0.000 7 2 no 0.000 0 0
1 6 GLY QA 7 no 100.0 100.0 0.872 0.872 0.000 28 12 no 0.000 0 0
1 7 LYS QD 99 no 100.0 57.6 1.581 2.746 1.166 7 2 yes 0.856 0 2
1 7 LYS QG 61 no 100.0 100.0 0.038 0.038 0.000 10 2 no 0.196 0 0
1 8 LYS QB 95 no 100.0 98.7 3.279 3.321 0.043 7 1 no 0.206 0 0
1 8 LYS QG 126 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.007 0 0
1 9 ILE QG 60 no 100.0 100.0 0.470 0.470 0.000 10 0 no 0.000 0 0
1 10 PHE QB 12 no 100.0 100.0 0.406 0.406 0.000 23 13 no 0.007 0 0
1 10 PHE QD 40 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 10 PHE QE 86 no 100.0 100.0 0.004 0.004 0.000 8 5 no 0.062 0 0
1 11 VAL QG 33 no 100.0 100.0 0.165 0.165 0.000 14 1 no 0.000 0 0
1 12 GLN QB 49 no 100.0 100.0 2.684 2.684 0.000 12 4 no 0.000 0 0
1 12 GLN QE 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 GLN QG 39 no 100.0 100.0 0.189 0.189 0.000 13 6 no 0.000 0 0
1 13 LYS QB 90 yes 100.0 96.6 1.587 1.642 0.055 7 0 no 0.165 0 0
1 14 CYS QB 112 yes 100.0 100.0 0.621 0.621 0.000 5 0 no 0.000 0 0
1 16 GLN QB 98 no 100.0 99.8 0.398 0.399 0.001 7 2 no 0.027 0 0
1 16 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 GLN QG 52 no 100.0 99.8 0.418 0.419 0.001 12 6 no 0.027 0 0
1 18 HIS QB 46 no 100.0 100.0 0.517 0.518 0.000 12 3 no 0.004 0 0
1 20 VAL QG 5 no 100.0 100.0 4.166 4.166 0.000 31 10 no 0.000 0 0
1 21 GLU QB 97 no 100.0 74.7 1.697 2.273 0.576 7 2 yes 0.722 0 1
1 21 GLU QG 66 yes 100.0 94.3 1.268 1.344 0.076 10 4 no 0.204 0 0
1 22 LYS QB 118 no 100.0 62.9 1.394 2.217 0.823 5 3 yes 0.602 0 1
1 22 LYS QD 84 yes 100.0 93.3 0.386 0.414 0.028 8 4 yes 0.636 0 1
1 22 LYS QE 101 yes 100.0 33.0 0.604 1.831 1.227 7 5 yes 0.907 0 1
1 22 LYS QG 51 no 100.0 99.5 0.574 0.577 0.003 12 6 no 0.000 0 0
1 23 GLY QA 123 no 100.0 100.0 0.068 0.068 0.000 4 0 no 0.000 0 0
1 24 GLY QA 45 no 100.0 93.8 0.215 0.229 0.014 12 2 no 0.119 0 0
1 25 LYS QB 80 no 100.0 88.8 0.168 0.189 0.021 8 1 no 0.146 0 0
1 25 LYS QD 129 no 100.0 99.3 0.884 0.890 0.006 3 0 no 0.078 0 0
1 25 LYS QG 107 yes 100.0 80.0 2.100 2.627 0.527 6 2 yes 0.511 0 1
1 26 HIS QB 59 no 100.0 93.3 1.200 1.286 0.086 10 0 no 0.294 0 0
1 27 LYS QB 82 no 100.0 88.1 0.049 0.055 0.007 8 2 no 0.220 0 0
1 27 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 27 LYS QG 117 yes 100.0 100.0 0.239 0.239 0.000 5 2 no 0.000 0 0
1 30 PRO QB 37 yes 100.0 100.0 0.275 0.275 0.000 13 4 no 0.000 0 0
1 31 ASN QB 20 no 100.0 100.0 1.629 1.630 0.001 17 0 no 0.021 0 0
1 32 LEU QB 57 no 100.0 100.0 0.317 0.317 0.000 11 4 no 0.000 0 0
1 32 LEU QD 25 no 100.0 100.0 0.151 0.151 0.000 16 7 no 0.000 0 0
1 33 HIS QB 55 no 100.0 46.6 1.028 2.208 1.180 11 0 yes 1.086 1 1
1 34 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 29 no 100.0 100.0 0.220 0.220 0.000 15 4 no 0.000 0 0
1 35 LEU QD 2 no 100.0 100.0 12.097 12.097 0.000 38 16 no 0.000 0 0
1 36 PHE QB 58 no 100.0 99.5 0.278 0.279 0.001 10 0 no 0.039 0 0
1 37 GLY QA 89 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 38 ARG QB 23 no 100.0 44.1 1.646 3.729 2.083 16 2 yes 0.969 0 2
1 38 ARG QG 115 no 100.0 47.5 2.572 5.411 2.838 5 1 yes 1.335 1 2
1 39 LYS QB 34 yes 100.0 14.0 0.130 0.924 0.795 14 7 yes 0.734 0 1
1 39 LYS QG 106 no 100.0 48.8 0.203 0.416 0.213 6 2 no 0.052 0 0
1 41 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 42 GLN QB 94 yes 100.0 69.5 0.190 0.273 0.083 7 1 no 0.288 0 0
1 42 GLN QE 68 no 100.0 58.6 1.495 2.552 1.057 10 9 yes 1.028 1 1
1 42 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 PRO QB 119 no 100.0 100.0 0.001 0.001 0.000 5 4 no 0.000 0 0
1 44 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 44 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 45 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 PHE QB 16 yes 100.0 61.0 0.500 0.820 0.320 18 4 no 0.214 0 0
1 48 TYR QB 36 no 100.0 96.0 2.462 2.564 0.102 13 4 no 0.308 0 0
1 50 ASP QB 56 no 100.0 99.3 0.425 0.428 0.003 11 1 no 0.054 0 0
1 52 ASN QB 18 no 100.0 85.1 0.545 0.641 0.095 18 9 no 0.308 0 0
1 52 ASN QD 83 no 100.0 81.6 0.159 0.195 0.036 8 4 no 0.189 0 0
1 53 LYS QB 105 no 100.0 100.0 0.085 0.085 0.000 6 2 no 0.277 0 0
1 53 LYS QG 114 yes 100.0 78.2 0.237 0.304 0.066 5 1 no 0.198 0 0
1 54 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 54 ASN QD 109 no 100.0 100.0 2.762 2.762 0.000 6 5 no 0.000 0 0
1 55 LYS QB 54 yes 100.0 100.0 2.073 2.073 0.000 11 0 no 0.000 0 0
1 55 LYS QD 73 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.034 0 0
1 55 LYS QG 103 no 100.0 100.0 0.098 0.098 0.000 6 0 no 0.000 0 0
1 56 GLY QA 96 no 100.0 84.4 1.113 1.319 0.206 7 2 no 0.437 0 0
1 57 ILE QG 21 no 100.0 98.4 0.929 0.944 0.015 17 1 no 0.122 0 0
1 59 TRP QB 9 no 100.0 100.0 0.176 0.176 0.000 25 8 no 0.000 0 0
1 60 LYS QB 44 no 100.0 96.6 0.348 0.361 0.012 12 2 no 0.110 0 0
1 60 LYS QG 75 no 100.0 100.0 1.339 1.339 0.000 9 2 no 0.000 0 0
1 61 GLU QB 42 no 100.0 100.0 0.047 0.047 0.000 12 0 no 0.000 0 0
1 62 GLU QB 113 no 100.0 85.3 0.830 0.973 0.143 5 1 no 0.378 0 0
1 62 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 64 LEU QB 22 no 100.0 99.5 2.109 2.121 0.012 17 5 no 0.106 0 0
1 64 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 46 14 no 0.000 0 0
1 65 MET QB 72 no 100.0 99.3 0.434 0.437 0.003 9 0 no 0.054 0 0
1 65 MET QG 64 no 100.0 100.0 0.654 0.654 0.000 10 4 no 0.016 0 0
1 66 GLU QB 92 yes 100.0 87.0 0.980 1.127 0.147 7 1 no 0.380 0 0
1 66 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 67 TYR QB 13 no 100.0 100.0 0.242 0.242 0.000 20 2 no 0.000 0 0
1 68 LEU QB 47 no 100.0 100.0 2.121 2.122 0.000 12 4 no 0.016 0 0
1 68 LEU QD 6 no 100.0 99.6 7.703 7.731 0.027 28 12 no 0.165 0 0
1 69 GLU QB 108 yes 100.0 100.0 1.701 1.701 0.000 6 3 no 0.000 0 0
1 69 GLU QG 127 no 100.0 70.3 2.432 3.457 1.025 4 2 yes 0.892 0 1
1 70 ASN QB 32 no 100.0 16.7 0.417 2.502 2.085 15 10 no 0.364 0 0
1 70 ASN QD 87 yes 100.0 65.7 0.617 0.940 0.322 8 6 no 0.436 0 0
1 71 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 72 LYS QB 53 no 100.0 89.7 2.948 3.286 0.338 11 0 yes 0.570 0 1
1 73 LYS QB 85 no 100.0 55.8 1.054 1.890 0.836 8 5 no 0.436 0 0
1 74 TYR QB 27 no 100.0 99.1 0.256 0.258 0.002 15 0 no 0.048 0 0
1 76 PRO QD 79 no 100.0 96.3 0.735 0.763 0.029 8 1 no 0.169 0 0
1 76 PRO QG 125 yes 100.0 87.3 2.161 2.474 0.313 4 1 yes 0.520 0 1
1 77 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 MET QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 77 yes 100.0 100.0 1.934 1.934 0.000 8 0 no 0.000 0 0
1 84 GLY QA 70 no 100.0 99.9 0.730 0.732 0.001 9 0 no 0.033 0 0
1 85 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 86 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 88 no 100.0 9.2 0.023 0.247 0.224 7 0 no 0.497 0 0
1 87 LYS QD 131 no 100.0 100.0 0.472 0.472 0.000 2 0 no 0.000 0 0
1 87 LYS QG 120 no 100.0 100.0 0.133 0.133 0.000 4 0 no 0.000 0 0
1 88 LYS QB 130 yes 100.0 99.2 0.852 0.859 0.007 2 0 no 0.084 0 0
1 88 LYS QG 136 no 100.0 100.0 0.033 0.033 0.000 2 1 no 0.183 0 0
1 90 GLU QB 41 no 100.0 99.2 0.828 0.834 0.006 12 0 no 0.079 0 0
1 90 GLU QG 69 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 91 ARG QB 30 no 100.0 99.6 2.672 2.683 0.011 15 6 no 0.105 0 0
1 91 ARG QG 62 no 100.0 94.7 0.162 0.171 0.009 10 3 no 0.095 0 0
1 92 GLU QB 91 no 100.0 97.7 2.164 2.214 0.051 7 1 no 0.224 0 0
1 92 GLU QG 78 yes 100.0 86.1 0.487 0.566 0.079 8 1 no 0.250 0 0
1 93 ASP QB 14 no 100.0 99.8 1.359 1.361 0.002 20 6 no 0.040 0 0
1 94 LEU QB 15 no 100.0 86.4 2.333 2.700 0.367 20 8 no 0.413 0 0
1 94 LEU QD 4 no 100.0 100.0 4.409 4.409 0.000 34 14 no 0.000 0 0
1 95 ILE QG 28 no 100.0 100.0 0.725 0.725 0.000 15 4 no 0.000 0 0
1 97 TYR QB 11 no 100.0 99.8 1.261 1.264 0.003 24 10 no 0.050 0 0
1 97 TYR QD 10 no 100.0 86.2 12.062 13.995 1.932 25 14 yes 1.064 1 2
1 97 TYR QE 19 no 100.0 83.7 9.872 11.790 1.918 18 15 yes 0.697 0 1
1 98 LEU QB 17 no 100.0 99.9 0.917 0.918 0.001 18 6 no 0.026 0 0
1 98 LEU QD 3 no 100.0 100.0 6.484 6.484 0.000 37 22 no 0.000 0 0
1 99 LYS QG 26 yes 100.0 89.3 3.911 4.379 0.467 15 0 yes 0.645 0 1
1 100 LYS QB 38 yes 100.0 61.1 0.795 1.302 0.507 13 6 yes 0.617 0 1
1 100 LYS QG 35 yes 100.0 73.9 1.255 1.697 0.442 13 4 yes 0.645 0 1
1 103 ASN QB 63 no 100.0 91.7 0.088 0.095 0.008 10 4 no 0.309 0 0
1 103 ASN QD 76 yes 100.0 99.9 1.728 1.730 0.002 9 4 no 0.048 0 0
1 104 GLU QB 102 no 100.0 60.0 0.016 0.027 0.011 6 0 no 0.163 0 0
stop_
save_