Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520355 | 2lg7 RC | 17799 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 27.4
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 37.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 107.285
_Stereo_assign_list.Total_e_high_states 277.697
_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 4 ASP QB 96 no 65.0 14.7 0.032 0.217 0.185 6 2 no 0.118 0 0
1 5 GLU QB 106 no 50.0 45.1 0.187 0.415 0.228 5 2 yes 1.477 2 3
1 6 PRO QD 81 no 30.0 74.2 0.138 0.186 0.048 8 4 yes 1.158 2 4
1 8 GLY QA 131 no 70.0 88.1 0.396 0.449 0.054 2 1 no 0.560 0 3
1 9 LYS QB 112 yes 85.0 72.5 0.139 0.192 0.053 4 0 no 0.550 0 1
1 9 LYS QD 117 no 45.0 25.2 0.089 0.352 0.263 3 0 yes 1.262 2 6
1 9 LYS QG 91 no 90.0 94.2 1.187 1.260 0.073 6 1 no 0.562 0 4
1 10 GLY QA 29 no 85.0 92.8 0.547 0.590 0.043 13 3 no 0.484 0 0
1 12 MET QB 54 yes 95.0 99.0 0.518 0.524 0.005 10 0 no 0.283 0 0
1 12 MET QG 16 no 70.0 17.3 0.003 0.015 0.012 17 0 no 0.143 0 0
1 14 GLU QG 17 no 100.0 90.8 2.438 2.685 0.247 17 4 no 0.093 0 0
1 15 VAL QG 3 yes 100.0 98.2 21.107 21.484 0.377 24 3 no 0.299 0 0
1 17 ILE QG 57 yes 90.0 33.7 0.288 0.855 0.567 10 1 no 0.173 0 0
1 18 GLU QB 56 yes 90.0 99.2 0.636 0.641 0.005 10 1 no 0.103 0 0
1 18 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLN QB 14 yes 85.0 95.2 0.358 0.376 0.018 18 3 no 0.482 0 0
1 19 GLN QE 61 no 85.0 88.6 1.031 1.164 0.133 10 5 no 0.110 0 0
1 20 SER QB 111 no 70.0 40.2 0.691 1.717 1.026 4 0 yes 1.722 8 10
1 22 ASP QB 76 no 90.0 88.2 2.004 2.272 0.268 8 1 no 0.413 0 0
1 24 ARG QB 60 no 85.0 98.9 0.763 0.772 0.008 10 4 no 0.106 0 0
1 24 ARG QD 27 no 70.0 57.4 0.190 0.330 0.141 14 4 yes 1.098 1 4
1 24 ARG QG 73 no 25.0 61.1 0.027 0.043 0.017 8 0 no 0.330 0 0
1 25 SER QB 103 yes 90.0 96.0 0.437 0.455 0.018 5 1 no 0.392 0 0
1 26 PHE QB 98 no 85.0 25.9 0.074 0.286 0.212 6 3 no 0.228 0 0
1 27 ILE QG 47 no 80.0 45.4 1.445 3.181 1.736 12 6 no 0.429 0 0
1 28 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 29 SER QB 90 no 65.0 0.2 0.004 2.450 2.445 7 3 no 0.082 0 0
1 30 VAL QG 11 yes 90.0 98.2 8.548 8.707 0.158 20 4 yes 1.026 1 5
1 31 VAL QG 70 no 70.0 57.7 3.723 6.451 2.728 9 2 yes 2.419 14 18
1 32 VAL QG 38 no 60.0 5.2 0.196 3.792 3.596 12 2 yes 2.756 13 29
1 33 VAL QG 43 no 95.0 80.7 3.565 4.417 0.852 12 5 yes 2.092 3 6
1 35 ASN QB 1 no 100.0 40.6 1.817 4.470 2.654 29 14 yes 2.561 3 19
1 35 ASN QD 33 yes 100.0 88.2 1.601 1.815 0.213 13 8 yes 1.458 2 2
1 36 GLY QA 95 no 100.0 99.5 2.375 2.387 0.012 6 2 no 0.105 0 0
1 38 GLN QE 102 no 90.0 93.5 1.500 1.604 0.104 5 1 no 0.105 0 0
1 38 GLN QG 19 yes 100.0 98.7 0.761 0.771 0.010 16 0 no 0.106 0 0
1 39 LEU QB 69 no 100.0 99.9 1.055 1.057 0.001 9 2 no 0.071 0 0
1 39 LEU QD 2 no 55.0 37.3 5.258 14.105 8.847 28 4 yes 2.392 85 130
1 40 LYS QB 37 no 100.0 99.9 2.130 2.131 0.001 12 2 no 0.094 0 0
1 41 ASP QB 10 yes 95.0 34.9 3.557 10.192 6.634 21 8 yes 2.946 28 30
1 42 GLY QA 85 no 85.0 73.2 0.022 0.030 0.008 7 0 no 0.343 0 0
1 45 GLY QA 66 yes 100.0 99.7 1.069 1.073 0.004 9 0 no 0.086 0 0
1 46 GLU QB 46 yes 100.0 95.2 0.613 0.644 0.031 12 6 no 0.120 0 0
1 46 GLU QG 55 yes 85.0 87.0 0.346 0.398 0.052 10 1 no 0.797 0 1
1 47 SER QB 67 no 70.0 70.5 0.929 1.317 0.388 9 1 yes 1.374 3 8
1 48 LEU QD 5 yes 85.0 64.0 1.706 2.668 0.962 23 7 yes 1.437 6 19
1 51 PRO QB 114 yes 100.0 99.7 1.408 1.412 0.005 4 1 no 0.084 0 0
1 51 PRO QG 94 no 50.0 73.8 0.163 0.221 0.058 6 2 no 0.249 0 0
1 52 VAL QG 65 no 65.0 78.0 2.634 3.379 0.744 9 0 yes 1.748 28 52
1 53 ILE QG 36 no 90.0 91.6 1.389 1.516 0.127 12 1 yes 1.275 1 2
1 54 LEU QB 18 no 100.0 99.8 0.997 0.999 0.002 17 9 no 0.081 0 0
1 54 LEU QD 12 no 30.0 11.5 0.700 6.069 5.369 20 8 yes 2.755 38 90
1 55 SER QB 86 no 60.0 48.4 0.320 0.662 0.342 7 1 yes 1.274 4 17
1 56 ASP QB 49 no 95.0 87.0 0.095 0.109 0.014 11 0 no 0.356 0 0
1 57 GLU QB 75 no 75.0 91.7 2.666 2.909 0.243 8 1 yes 1.002 1 6
1 58 GLU QB 30 no 100.0 81.0 1.317 1.626 0.309 13 4 no 0.078 0 0
1 58 GLU QG 52 no 65.0 11.9 0.280 2.344 2.064 11 3 no 0.601 0 2
1 59 LEU QB 53 no 100.0 99.7 0.736 0.739 0.003 11 4 no 0.074 0 0
1 59 LEU QD 9 no 45.0 20.8 1.001 4.808 3.808 21 7 yes 1.966 31 70
1 61 VAL QG 24 yes 100.0 91.1 0.482 0.529 0.047 14 1 no 0.909 0 1
1 62 GLU QB 110 no 100.0 99.1 0.329 0.332 0.003 4 0 no 0.083 0 0
1 62 GLU QG 51 no 75.0 84.4 0.284 0.336 0.053 11 1 no 0.909 0 1
1 63 LYS QB 116 no 40.0 46.8 0.110 0.235 0.125 3 0 no 0.815 0 8
1 63 LYS QG 84 no 55.0 13.0 0.033 0.256 0.223 7 0 no 0.924 0 8
1 64 VAL QG 35 no 85.0 80.1 5.289 6.599 1.310 12 1 yes 1.897 7 20
1 66 LEU QB 80 yes 100.0 86.4 1.337 1.548 0.211 8 3 no 0.096 0 0
1 66 LEU QD 25 no 70.0 35.4 4.654 13.146 8.491 14 3 yes 2.603 66 98
1 67 SER QB 7 yes 90.0 74.9 4.694 6.264 1.570 21 6 yes 1.528 3 10
1 71 LYS QB 40 no 100.0 99.9 2.386 2.388 0.002 12 3 no 0.079 0 0
1 73 ILE QG 22 no 70.0 60.3 1.017 1.688 0.671 15 7 yes 1.257 7 14
1 74 GLU QB 23 yes 90.0 83.4 6.523 7.822 1.299 15 8 yes 1.189 2 4
1 74 GLU QG 13 yes 90.0 76.1 2.398 3.152 0.754 19 9 yes 1.955 1 2
1 75 PHE QB 58 no 30.0 8.7 0.103 1.187 1.084 10 3 yes 1.135 2 12
1 77 VAL QG 8 yes 90.0 76.2 4.818 6.323 1.505 21 7 yes 1.835 2 4
1 79 GLY QA 115 yes 90.0 48.1 1.006 2.092 1.086 4 2 no 0.087 0 0
1 80 GLY QA 129 no 95.0 98.7 0.024 0.025 0.000 2 1 no 0.130 0 0
1 81 VAL QG 4 no 55.0 49.5 2.958 5.982 3.024 23 7 yes 2.132 23 34
1 82 VAL QG 42 yes 80.0 36.3 0.919 2.531 1.611 12 5 yes 2.217 12 18
1 83 ASP QB 105 no 25.0 0.8 0.002 0.205 0.203 5 2 no 0.105 0 0
1 84 GLY QA 82 no 35.0 16.6 0.068 0.407 0.340 8 5 no 0.519 0 2
1 85 GLU QB 126 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.093 0 0
1 85 GLU QG 134 no 70.0 3.2 0.002 0.064 0.062 1 0 no 0.718 0 2
1 91 GLU QB 122 no 100.0 96.6 0.025 0.026 0.001 3 2 no 0.188 0 0
1 91 GLU QG 89 no 20.0 2.3 0.003 0.130 0.127 7 3 no 0.202 0 0
1 92 PRO QB 121 no 55.0 35.8 0.868 2.426 1.558 3 2 yes 1.262 2 3
1 92 PRO QD 71 yes 85.0 60.8 0.984 1.619 0.634 9 7 yes 1.027 1 8
1 92 PRO QG 104 no 50.0 6.0 0.150 2.475 2.325 5 2 no 0.285 0 0
1 93 MET QB 100 yes 75.0 42.8 0.290 0.679 0.389 5 0 yes 1.414 2 7
1 93 MET QG 125 no 90.0 65.7 0.006 0.009 0.003 2 0 no 0.348 0 0
1 94 GLN QB 93 no 75.0 39.3 0.022 0.055 0.033 6 2 no 0.447 0 0
1 94 GLN QE 63 yes 80.0 58.0 0.238 0.410 0.172 10 8 no 0.447 0 0
1 95 TRP QB 28 yes 100.0 71.4 6.212 8.694 2.482 14 7 no 0.765 0 2
1 96 VAL QG 15 no 90.0 91.4 4.481 4.902 0.421 18 7 yes 1.775 1 7
1 97 VAL QG 87 yes 100.0 99.9 3.472 3.476 0.004 7 2 no 0.111 0 0
1 99 VAL QG 39 yes 90.0 88.0 1.176 1.337 0.161 12 3 yes 1.170 2 3
1 100 TYR QB 34 yes 100.0 99.8 1.815 1.818 0.003 12 1 no 0.079 0 0
1 101 LYS QB 78 no 90.0 100.0 0.803 0.803 0.000 8 2 no 0.038 0 0
1 101 LYS QD 120 no 50.0 99.3 0.095 0.096 0.001 3 1 no 0.000 0 0
1 101 LYS QE 62 no 50.0 65.5 0.114 0.174 0.060 10 6 no 0.604 0 3
1 101 LYS QG 45 no 70.0 80.0 0.245 0.307 0.061 12 6 yes 1.238 2 8
1 102 ASN QB 101 no 100.0 99.2 1.555 1.569 0.013 5 1 no 0.077 0 0
1 102 ASN QD 48 no 85.0 76.0 0.518 0.681 0.163 12 8 yes 1.334 1 2
1 103 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 LYS QB 99 yes 95.0 94.2 0.662 0.703 0.041 5 0 no 0.849 0 1
1 104 LYS QG 64 no 45.0 94.9 0.104 0.110 0.006 9 0 no 0.183 0 0
1 105 GLU QB 83 no 30.0 83.4 0.131 0.157 0.026 7 0 yes 1.049 2 3
1 106 ILE QG 50 no 95.0 100.0 0.439 0.439 0.000 11 1 no 0.000 0 0
1 107 GLU QB 88 yes 95.0 74.4 0.394 0.529 0.135 7 3 no 0.000 0 0
1 107 GLU QG 21 no 65.0 27.6 0.566 2.050 1.484 16 5 yes 1.447 12 24
1 108 LYS QB 92 no 50.0 43.1 0.147 0.340 0.193 6 2 no 0.844 0 5
1 108 LYS QE 128 no 50.0 36.9 0.119 0.322 0.203 2 1 yes 1.224 3 3
1 108 LYS QG 119 no 50.0 57.9 0.128 0.221 0.093 3 1 yes 1.160 1 2
1 109 LYS QB 74 no 80.0 38.4 0.113 0.295 0.182 8 1 no 0.868 0 5
1 109 LYS QG 113 yes 80.0 45.4 0.287 0.633 0.345 4 1 no 0.907 0 3
1 110 SER QB 59 no 50.0 6.3 0.017 0.265 0.248 10 4 yes 1.327 1 2
1 111 LEU QB 26 no 75.0 54.1 0.704 1.302 0.598 14 4 yes 1.178 2 14
1 111 LEU QD 77 yes 80.0 78.2 2.098 2.683 0.584 8 2 yes 1.836 4 8
1 112 VAL QG 32 no 45.0 21.8 2.188 10.018 7.831 13 5 yes 3.454 58 78
1 113 PHE QB 109 no 95.0 85.9 0.056 0.065 0.009 4 0 no 0.454 0 0
1 114 ARG QB 97 yes 80.0 76.5 1.421 1.859 0.438 6 3 yes 1.677 2 4
1 115 ASP QB 132 no 80.0 49.4 0.020 0.041 0.021 1 0 no 0.500 0 0
1 117 LYS QB 123 no 100.0 0.3 0.000 0.029 0.029 3 3 no 0.557 0 1
1 117 LYS QE 107 no 45.0 3.8 0.064 1.687 1.623 5 5 no 0.557 0 1
1 120 SER QB 108 no 70.0 22.6 0.027 0.121 0.093 4 0 no 0.725 0 4
1 122 ASP QB 124 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.133 0 0
1 124 LEU QB 79 no 70.0 62.6 1.209 1.932 0.723 8 3 no 0.958 0 4
1 124 LEU QD 20 no 60.0 23.0 0.902 3.922 3.020 16 5 yes 1.915 18 63
1 125 ASN QB 68 no 80.0 31.8 0.352 1.105 0.753 9 2 no 0.089 0 0
1 125 ASN QD 127 no 10.0 95.4 0.099 0.103 0.005 2 1 no 0.283 0 0
1 126 LEU QB 31 no 45.0 95.3 0.014 0.015 0.001 13 5 no 0.065 0 0
1 126 LEU QD 6 no 55.0 30.5 3.007 9.871 6.863 22 11 yes 2.005 32 84
1 127 TYR QB 72 no 100.0 98.5 0.171 0.174 0.003 8 0 no 0.102 0 0
1 128 TYR QB 41 no 100.0 68.1 1.963 2.882 0.919 12 4 yes 1.571 6 12
1 129 ASN QB 44 yes 100.0 99.7 1.255 1.259 0.004 12 6 no 0.062 0 0
1 129 ASN QD 118 no 70.0 92.4 0.032 0.035 0.003 3 1 no 0.089 0 0
stop_
save_