Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572634 | 2mgr RC | 19234 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 34.0
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 25.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 99.683
_Stereo_assign_list.Total_e_high_states 573.518
_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 128 no 45.0 0.8 0.005 0.703 0.697 4 1 no 0.778 0 8
1 2 VAL QG 95 no 85.0 81.1 3.405 4.199 0.794 8 1 yes 1.828 6 13
1 3 ASP QB 66 no 45.0 12.4 0.118 0.954 0.836 12 4 no 0.949 0 14
1 4 PRO QB 68 yes 100.0 73.3 0.302 0.412 0.110 12 7 no 0.448 0 0
1 4 PRO QD 40 yes 100.0 98.6 1.235 1.253 0.017 16 7 no 0.364 0 0
1 4 PRO QG 72 no 100.0 93.7 0.003 0.003 0.000 11 4 no 0.035 0 0
1 5 LYS QB 56 no 95.0 97.5 0.439 0.450 0.011 13 4 no 0.371 0 0
1 5 LYS QG 32 no 80.0 72.3 1.831 2.531 0.700 17 5 yes 1.135 2 5
1 6 HIS QB 63 no 100.0 99.3 3.832 3.858 0.026 12 1 no 0.254 0 0
1 7 VAL QG 55 no 95.0 93.6 8.850 9.456 0.606 13 1 yes 1.809 4 6
1 8 CYS QB 93 no 80.0 88.7 4.135 4.663 0.528 8 0 yes 1.312 6 7
1 9 VAL QG 147 no 100.0 99.2 2.423 2.441 0.018 1 1 no 0.541 0 1
1 10 ASP QB 121 no 45.0 26.2 0.085 0.326 0.241 5 1 no 0.634 0 1
1 12 ARG QB 110 no 75.0 58.0 0.133 0.229 0.096 6 0 no 0.574 0 2
1 12 ARG QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 127 no 80.0 51.9 0.341 0.656 0.316 4 0 no 0.903 0 10
1 13 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 ILE QG 98 no 100.0 99.0 1.553 1.569 0.016 8 3 no 0.150 0 0
1 15 PRO QB 25 yes 100.0 100.0 3.366 3.367 0.002 18 6 no 0.084 0 0
1 15 PRO QD 13 no 100.0 99.7 1.293 1.297 0.005 20 7 no 0.099 0 0
1 15 PRO QG 8 yes 100.0 84.2 1.230 1.460 0.231 23 9 yes 1.147 2 2
1 16 LYS QB 59 no 60.0 21.5 0.115 0.537 0.422 13 6 yes 0.847 0 12
1 16 LYS QG 102 no 40.0 16.6 0.074 0.444 0.370 7 2 no 0.647 0 7
1 17 ASN QB 11 no 100.0 34.9 7.406 21.199 13.793 22 12 no 0.969 0 4
1 17 ASN QD 76 no 100.0 97.8 3.038 3.107 0.069 11 9 no 0.129 0 0
1 19 GLY QA 108 no 95.0 67.6 1.342 1.986 0.644 7 4 yes 1.514 4 9
1 20 CYS QB 46 no 100.0 91.4 0.119 0.130 0.011 14 3 no 0.118 0 0
1 21 PHE QB 50 no 100.0 99.7 0.710 0.712 0.002 14 5 no 0.161 0 0
1 21 PHE QD 123 no 95.0 41.3 0.030 0.072 0.042 5 2 no 0.918 0 1
1 21 PHE QE 107 no 95.0 94.4 14.769 15.637 0.869 7 3 no 0.756 0 2
1 22 ARG QB 38 no 40.0 49.6 0.227 0.458 0.230 16 3 yes 1.120 4 7
1 22 ARG QD 53 no 90.0 96.9 5.372 5.544 0.173 14 9 no 0.957 0 4
1 22 ARG QG 51 yes 95.0 4.1 0.142 3.461 3.319 14 7 no 0.141 0 0
1 23 ASP QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 ASP QB 145 no 90.0 62.8 0.017 0.027 0.010 1 0 no 0.359 0 0
1 25 ASP QB 120 yes 95.0 95.3 0.222 0.233 0.011 5 0 no 0.465 0 0
1 26 GLY QA 122 yes 100.0 99.9 3.389 3.392 0.003 5 2 no 0.141 0 0
1 28 LYS QB 43 no 100.0 96.7 1.228 1.270 0.041 15 5 no 0.778 0 1
1 28 LYS QD 99 no 70.0 98.2 0.262 0.267 0.005 8 4 yes 1.471 3 3
1 28 LYS QG 27 no 100.0 92.4 0.908 0.982 0.074 18 8 no 0.194 0 0
1 29 GLU QB 33 yes 100.0 96.9 2.677 2.764 0.087 17 6 no 0.264 0 0
1 29 GLU QG 87 no 45.0 81.6 0.174 0.213 0.039 9 3 no 0.285 0 0
1 30 TRP QB 17 yes 100.0 99.6 3.677 3.692 0.015 19 1 no 0.187 0 0
1 31 ARG QB 36 yes 100.0 100.0 1.327 1.327 0.000 17 9 no 0.000 0 0
1 31 ARG QD 75 yes 100.0 98.0 0.470 0.479 0.010 11 7 no 0.130 0 0
1 31 ARG QG 26 yes 100.0 93.8 0.981 1.046 0.065 18 8 no 0.231 0 0
1 32 CYS QB 42 no 95.0 56.3 0.341 0.607 0.265 15 4 yes 1.021 1 7
1 33 LEU QB 9 yes 100.0 98.5 1.414 1.436 0.022 22 8 no 0.072 0 0
1 33 LEU QD 4 no 95.0 93.9 21.788 23.204 1.416 30 12 yes 1.830 9 14
1 34 LEU QB 57 yes 100.0 99.9 0.120 0.121 0.000 13 5 no 0.000 0 0
1 34 LEU QD 2 no 100.0 99.7 27.779 27.851 0.073 31 14 no 0.197 0 0
1 35 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QB 12 yes 90.0 30.7 0.113 0.367 0.254 21 8 yes 1.224 2 3
1 36 TYR QD 49 yes 100.0 100.0 21.751 21.751 0.000 14 5 no 0.035 0 0
1 36 TYR QE 44 yes 100.0 92.4 30.906 33.442 2.536 15 9 yes 1.650 1 1
1 37 LYS QB 24 yes 100.0 95.7 1.733 1.810 0.078 19 13 no 0.425 0 0
1 37 LYS QD 16 no 100.0 92.9 0.143 0.154 0.011 20 14 no 0.425 0 0
1 37 LYS QE 97 no 30.0 99.6 0.009 0.009 0.000 8 3 no 0.027 0 0
1 37 LYS QG 137 no 85.0 94.0 0.161 0.172 0.010 2 0 no 0.408 0 0
1 38 LYS QB 113 yes 100.0 98.3 0.134 0.136 0.002 6 2 no 0.141 0 0
1 38 LYS QD 84 yes 75.0 60.9 0.149 0.244 0.095 9 0 no 0.343 0 0
1 38 LYS QG 70 no 15.0 5.8 0.018 0.313 0.294 11 1 no 0.573 0 1
1 39 GLY QA 133 no 100.0 99.3 1.096 1.103 0.007 3 2 no 0.136 0 0
1 40 GLU QG 116 no 100.0 99.9 4.412 4.416 0.005 6 3 no 0.168 0 0
1 41 GLY QA 119 no 10.0 12.8 0.017 0.136 0.119 5 0 no 0.419 0 0
1 42 ASN QB 140 yes 90.0 93.4 1.841 1.970 0.129 2 1 no 0.634 0 2
1 42 ASN QD 136 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 44 CYS QB 106 no 90.0 81.1 1.466 1.809 0.342 7 3 no 0.969 0 6
1 45 VAL QG 6 no 100.0 90.2 34.162 37.876 3.715 26 10 no 0.161 0 0
1 46 GLU QB 65 no 100.0 95.8 5.099 5.321 0.223 12 4 yes 1.494 1 6
1 46 GLU QG 105 yes 95.0 93.6 4.404 4.704 0.299 7 3 yes 1.250 2 3
1 47 ASN QB 15 yes 100.0 99.7 2.878 2.886 0.008 20 9 no 0.267 0 0
1 47 ASN QD 29 yes 95.0 96.7 0.364 0.376 0.012 18 14 no 0.204 0 0
1 48 ASN QB 132 no 60.0 4.8 0.052 1.092 1.040 3 2 yes 1.684 7 26
1 48 ASN QD 117 yes 90.0 39.9 0.199 0.500 0.300 6 4 no 0.063 0 0
1 49 ASN QB 81 no 100.0 92.4 1.328 1.436 0.109 10 5 no 0.434 0 0
1 49 ASN QD 126 no 90.0 91.6 0.095 0.104 0.009 5 3 no 0.434 0 0
1 50 PRO QB 23 yes 100.0 80.2 1.408 1.756 0.348 19 13 no 0.087 0 0
1 50 PRO QD 7 no 100.0 92.8 3.957 4.266 0.309 25 15 yes 1.194 2 7
1 50 PRO QG 5 no 100.0 49.8 3.163 6.353 3.190 28 14 yes 1.727 2 3
1 52 CYS QB 92 no 30.0 55.9 0.021 0.037 0.016 8 0 no 0.268 0 0
1 53 ASP QB 47 no 95.0 80.3 0.098 0.122 0.024 14 4 no 0.264 0 0
1 54 ILE QG 31 yes 100.0 99.8 1.324 1.327 0.003 17 4 no 0.131 0 0
1 55 ASN QB 18 yes 100.0 25.8 0.697 2.705 2.008 19 5 yes 0.676 0 41
1 55 ASN QD 82 yes 100.0 99.4 2.933 2.950 0.016 10 6 no 0.101 0 0
1 56 ASN QB 20 yes 100.0 73.3 2.368 3.229 0.861 19 7 no 0.155 0 0
1 56 ASN QD 52 yes 100.0 88.8 0.232 0.261 0.029 14 9 no 0.474 0 0
1 57 GLY QA 78 no 90.0 82.3 0.240 0.292 0.052 10 3 no 0.680 0 2
1 58 GLY QA 80 yes 100.0 100.0 0.287 0.287 0.000 10 5 no 0.000 0 0
1 59 CYS QB 10 no 95.0 78.9 1.577 1.997 0.421 22 10 no 0.953 0 6
1 60 ASP QB 45 yes 100.0 98.2 0.788 0.802 0.015 14 2 no 0.213 0 0
1 61 PRO QB 74 yes 100.0 91.5 1.358 1.484 0.126 11 5 no 0.393 0 0
1 61 PRO QD 35 yes 100.0 95.1 1.885 1.982 0.097 17 9 no 0.263 0 0
1 61 PRO QG 104 no 60.0 38.8 0.049 0.125 0.077 7 3 no 0.393 0 0
1 64 SER QB 77 yes 80.0 51.2 0.883 1.724 0.840 10 1 yes 1.591 8 12
1 65 CYS QB 96 no 85.0 79.6 0.288 0.362 0.074 8 2 no 0.953 0 2
1 66 GLN QB 30 no 35.0 10.7 0.020 0.184 0.164 17 4 no 0.413 0 0
1 66 GLN QE 130 yes 100.0 88.8 0.101 0.114 0.013 4 4 no 0.217 0 0
1 66 GLN QG 109 no 35.0 20.3 0.110 0.541 0.431 6 0 yes 1.250 2 12
1 67 ASN QB 86 no 55.0 57.2 0.166 0.290 0.124 9 3 no 0.627 0 4
1 67 ASN QD 125 no 40.0 92.6 0.029 0.032 0.002 5 3 no 0.148 0 0
1 69 GLU QB 91 no 80.0 0.6 0.001 0.154 0.153 8 0 no 0.916 0 3
1 70 SER QB 39 no 70.0 30.2 1.373 4.553 3.179 16 6 yes 2.110 23 36
1 72 GLU QB 71 no 100.0 85.8 5.166 6.020 0.854 11 4 no 0.798 0 2
1 73 ASN QB 111 no 100.0 98.3 0.921 0.937 0.016 6 1 no 0.158 0 0
1 73 ASN QD 134 no 55.0 0.2 0.002 1.203 1.201 3 3 no 0.594 0 1
1 74 SER QB 100 no 40.0 29.0 0.015 0.054 0.038 7 0 no 0.305 0 0
1 75 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 LYS QD 103 no 75.0 79.0 0.359 0.454 0.095 7 3 no 0.798 0 2
1 75 LYS QG 64 no 90.0 90.0 0.419 0.466 0.047 12 4 no 0.384 0 0
1 76 LYS QB 41 no 25.0 16.7 0.008 0.048 0.040 16 9 no 0.461 0 0
1 76 LYS QD 54 yes 80.0 70.6 4.518 6.399 1.881 14 10 no 0.877 0 7
1 76 LYS QE 37 yes 75.0 82.6 1.430 1.731 0.301 17 13 yes 1.384 3 5
1 76 LYS QG 22 no 90.0 82.1 0.505 0.614 0.110 19 13 no 0.568 0 1
1 77 ILE QG 28 no 100.0 99.2 2.845 2.869 0.023 18 11 no 0.126 0 0
1 78 ILE QG 83 no 90.0 88.5 0.062 0.070 0.008 9 0 no 0.120 0 0
1 79 CYS QB 19 no 45.0 17.7 0.038 0.216 0.178 19 6 no 0.683 0 7
1 81 CYS QB 62 no 80.0 81.5 3.909 4.796 0.887 12 1 yes 1.311 4 12
1 82 LYS QB 94 no 60.0 35.6 0.073 0.206 0.133 8 1 yes 1.040 1 8
1 82 LYS QD 129 no 45.0 46.2 0.404 0.875 0.471 4 3 yes 1.097 2 8
1 83 GLU QB 90 no 100.0 97.0 0.196 0.202 0.006 8 0 no 0.245 0 0
1 83 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 PRO QB 61 no 90.0 70.7 0.304 0.430 0.126 13 8 no 0.558 0 2
1 84 PRO QD 67 yes 100.0 95.3 0.772 0.810 0.038 12 7 no 0.558 0 2
1 84 PRO QG 60 no 80.0 89.3 0.321 0.360 0.038 13 8 no 0.484 0 0
1 86 PRO QB 48 yes 100.0 88.8 3.878 4.367 0.488 14 5 no 0.261 0 0
1 86 PRO QD 21 yes 100.0 55.0 4.912 8.929 4.017 19 9 yes 1.201 13 28
1 87 ASN QB 14 no 70.0 20.8 3.262 15.667 12.405 20 9 yes 3.213 18 27
1 87 ASN QD 89 yes 100.0 98.3 1.513 1.540 0.027 9 7 no 0.180 0 0
1 89 TYR QB 101 yes 90.0 62.0 4.680 7.547 2.867 7 2 no 0.202 0 0
1 89 TYR QD 135 yes 90.0 86.1 8.301 9.645 1.343 2 0 yes 3.643 2 2
1 89 TYR QE 85 yes 90.0 91.1 38.123 41.826 3.703 9 3 yes 2.910 14 14
1 90 TYR QB 3 yes 100.0 93.9 4.814 5.128 0.314 30 11 yes 2.120 1 2
1 90 TYR QD 88 no 55.0 11.6 1.645 14.241 12.596 9 5 yes 3.392 27 27
1 90 TYR QE 115 no 45.0 15.2 0.494 3.245 2.751 6 3 yes 2.818 18 18
1 91 GLU QB 79 yes 100.0 99.8 0.357 0.358 0.001 10 5 no 0.067 0 0
1 91 GLU QG 73 no 100.0 91.6 1.430 1.561 0.131 11 5 no 0.206 0 0
1 92 GLY QA 112 no 85.0 78.3 1.862 2.377 0.515 6 2 yes 1.635 3 8
1 93 VAL QG 1 no 100.0 99.4 76.646 77.134 0.488 44 19 yes 1.844 1 1
1 94 PHE QB 34 yes 100.0 82.9 3.532 4.259 0.727 17 7 yes 1.467 2 2
1 94 PHE QD 114 no 100.0 99.8 4.413 4.420 0.007 6 3 no 0.000 0 0
1 94 PHE QE 124 no 100.0 99.7 17.964 18.012 0.048 5 3 no 0.286 0 0
1 95 CYS QB 69 yes 75.0 89.4 0.400 0.447 0.047 11 1 no 0.299 0 0
1 96 SER QB 58 no 80.0 35.6 0.547 1.537 0.990 13 6 yes 1.205 1 1
1 97 SER QB 118 no 55.0 40.8 0.002 0.004 0.002 5 0 no 0.131 0 0
1 98 SER QB 142 no 60.0 49.2 0.162 0.329 0.167 1 0 no 0.930 0 8
1 99 SER QB 141 no 55.0 42.9 0.042 0.098 0.056 1 0 no 0.504 0 1
stop_
save_