Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590137 | 2mxx RC | 25435 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 17.3
_Stereo_assign_list.Deassign_count 49
_Stereo_assign_list.Deassign_percentage 36.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 46.456
_Stereo_assign_list.Total_e_high_states 170.352
_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 7 ASP QB 118 no 55.0 71.9 0.046 0.064 0.018 2 0 no 0.764 0 2
1 10 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 ASN QB 132 no 55.0 18.8 0.004 0.023 0.018 1 0 no 0.397 0 0
1 13 ASP QB 88 no 55.0 9.0 0.028 0.315 0.287 4 0 yes 1.000 1 9
1 17 TYR QB 94 no 80.0 82.5 0.567 0.688 0.121 4 1 no 0.884 0 2
1 18 LEU QB 22 no 100.0 91.2 2.936 3.219 0.283 11 4 no 0.564 0 3
1 18 LEU QD 15 no 70.0 42.0 0.843 2.006 1.163 12 2 yes 2.618 4 12
1 19 GLN QB 64 yes 80.0 80.8 0.288 0.356 0.068 6 1 no 0.564 0 3
1 21 GLN QB 108 yes 95.0 99.0 0.360 0.364 0.004 3 1 no 0.178 0 0
1 21 GLN QE 40 no 60.0 67.2 1.298 1.931 0.632 8 1 yes 1.791 16 23
1 22 PHE QB 26 no 65.0 66.1 0.365 0.553 0.188 10 2 no 0.958 0 4
1 24 ASN QD 27 no 95.0 98.5 3.004 3.049 0.044 10 3 no 0.795 0 1
1 27 LYS QB 107 yes 95.0 93.5 1.267 1.356 0.089 3 1 yes 1.276 1 1
1 27 LYS QG 53 no 95.0 73.5 0.453 0.617 0.163 7 2 yes 1.584 1 2
1 28 VAL QG 5 yes 100.0 97.4 6.534 6.708 0.174 27 5 no 0.966 0 5
1 29 ASN QB 54 no 90.0 70.0 0.632 0.902 0.271 7 3 no 0.173 0 0
1 29 ASN QD 30 no 95.0 99.7 1.117 1.120 0.004 10 5 no 0.110 0 0
1 30 GLU QB 63 no 95.0 92.7 1.822 1.966 0.143 6 1 yes 1.239 1 2
1 30 GLU QG 80 no 55.0 99.1 0.361 0.364 0.003 5 2 no 0.093 0 0
1 31 TYR QB 49 no 85.0 50.8 0.342 0.674 0.332 7 1 yes 1.026 1 9
1 32 LEU QB 39 no 100.0 99.4 1.043 1.049 0.006 8 1 no 0.105 0 0
1 32 LEU QD 7 yes 90.0 94.0 6.925 7.368 0.443 22 6 yes 1.687 3 5
1 34 GLN QB 74 no 10.0 41.7 0.002 0.005 0.003 5 0 no 0.147 0 0
1 34 GLN QE 104 no 100.0 99.8 1.763 1.767 0.004 3 0 no 0.100 0 0
1 34 GLN QG 60 no 80.0 49.6 0.088 0.177 0.089 6 0 no 0.980 0 5
1 35 HIS QB 77 no 25.0 75.1 0.111 0.148 0.037 5 1 no 0.341 0 0
1 36 ASP QB 59 no 35.0 69.3 0.222 0.320 0.098 6 0 no 0.790 0 3
1 37 GLY QA 103 no 95.0 97.4 0.092 0.094 0.002 3 0 no 0.098 0 0
1 38 GLU QB 73 no 100.0 100.0 0.096 0.096 0.000 5 0 yes 1.038 1 2
1 38 GLU QG 42 no 100.0 95.5 1.008 1.055 0.047 8 2 no 0.083 0 0
1 39 ILE QG 36 no 75.0 36.9 1.264 3.428 2.164 9 4 yes 0.897 0 11
1 42 GLU QB 29 no 80.0 75.2 0.682 0.908 0.226 10 4 yes 1.760 1 3
1 46 ASP QB 38 no 90.0 62.8 0.382 0.608 0.226 8 1 yes 1.581 2 2
1 47 PRO QB 117 yes 100.0 100.0 0.192 0.192 0.000 2 0 no 0.000 0 0
1 47 PRO QD 76 no 100.0 98.4 0.102 0.103 0.002 5 1 no 0.092 0 0
1 47 PRO QG 62 no 100.0 97.0 2.040 2.103 0.063 6 1 no 0.120 0 0
1 49 VAL QG 2 no 100.0 99.0 10.309 10.411 0.102 33 4 no 0.123 0 0
1 50 VAL QG 8 no 85.0 61.2 1.530 2.500 0.970 19 2 yes 1.828 7 17
1 53 LYS QB 61 yes 100.0 100.0 0.464 0.464 0.000 6 1 no 0.000 0 0
1 53 LYS QD 67 no 50.0 2.3 0.025 1.092 1.066 6 2 no 0.875 0 2
1 56 LEU QB 17 yes 95.0 86.7 0.898 1.036 0.138 12 4 no 0.095 0 0
1 56 LEU QD 1 no 50.0 23.2 2.748 11.842 9.094 44 13 yes 2.306 76 128
1 59 VAL QG 72 no 90.0 97.1 3.640 3.749 0.108 5 0 no 0.945 0 3
1 60 GLU QB 46 no 60.0 19.9 0.106 0.533 0.426 7 0 yes 1.377 4 8
1 60 GLU QG 102 no 70.0 53.6 0.642 1.198 0.556 3 0 yes 1.547 11 20
1 61 GLY QA 52 no 80.0 92.0 0.322 0.350 0.028 7 2 no 0.431 0 0
1 62 GLY QA 93 yes 100.0 99.9 1.287 1.287 0.001 4 1 no 0.063 0 0
1 63 SER QB 9 yes 100.0 99.8 3.508 3.516 0.008 17 3 no 0.089 0 0
1 64 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 ASN QB 79 yes 85.0 60.0 0.827 1.377 0.550 5 2 yes 1.642 1 5
1 66 TYR QB 21 no 100.0 100.0 1.157 1.158 0.000 11 3 no 0.081 0 0
1 67 GLY QA 92 yes 100.0 99.9 2.515 2.518 0.003 4 1 no 0.079 0 0
1 68 GLU QB 58 no 95.0 98.9 0.934 0.944 0.011 6 0 no 0.329 0 0
1 68 GLU QG 87 no 65.0 84.5 0.237 0.281 0.044 4 0 no 0.723 0 2
1 69 VAL QG 3 no 55.0 50.0 2.966 5.927 2.961 29 5 yes 1.712 42 65
1 70 LYS QB 41 no 10.0 44.1 0.022 0.049 0.027 8 2 no 0.436 0 0
1 73 TYR QB 20 no 100.0 100.0 0.418 0.418 0.000 11 3 no 0.000 0 0
1 74 GLU QB 51 yes 90.0 88.3 1.555 1.761 0.206 7 2 no 0.836 0 2
1 74 GLU QG 32 no 65.0 52.7 0.669 1.269 0.600 9 1 no 0.297 0 0
1 77 PHE QB 33 yes 85.0 91.9 0.158 0.172 0.014 9 2 no 0.471 0 0
1 78 ASN QB 34 no 45.0 45.5 0.516 1.134 0.618 9 3 yes 1.433 12 16
1 78 ASN QD 13 no 65.0 76.2 2.220 2.913 0.692 14 5 yes 1.730 13 40
1 79 ASN QB 71 no 95.0 36.4 0.056 0.153 0.097 5 0 yes 1.256 1 2
1 79 ASN QD 19 no 95.0 85.9 0.857 0.998 0.141 11 0 yes 1.638 1 1
1 81 PHE QB 57 no 100.0 99.8 0.098 0.098 0.000 6 0 yes 1.401 1 1
1 82 ASN QB 31 no 100.0 99.8 0.501 0.502 0.001 9 1 no 0.072 0 0
1 82 ASN QD 50 no 60.0 61.0 0.672 1.102 0.430 7 2 yes 1.785 5 18
1 84 VAL QG 4 no 65.0 68.0 2.884 4.240 1.357 27 5 yes 1.477 45 74
1 85 ARG QB 10 no 70.0 80.1 1.723 2.150 0.427 16 3 yes 1.436 3 5
1 86 ASN QB 18 no 60.0 39.8 0.762 1.913 1.151 12 6 yes 2.369 10 26
1 87 LYS QB 48 no 90.0 55.0 0.934 1.699 0.765 7 1 no 0.656 0 1
1 87 LYS QG 106 no 50.0 4.8 0.023 0.481 0.458 3 1 yes 1.435 4 4
1 88 TYR QB 86 no 30.0 100.0 0.047 0.047 0.000 4 0 no 0.000 0 0
1 89 VAL QG 6 no 75.0 43.3 2.458 5.683 3.224 26 9 yes 2.465 18 40
1 90 GLN QB 75 no 85.0 79.1 0.537 0.680 0.142 5 1 no 0.795 0 2
1 90 GLN QG 28 yes 75.0 74.1 0.905 1.221 0.316 10 4 no 0.818 0 1
1 91 ARG QD 105 no 60.0 25.6 0.038 0.150 0.111 3 1 yes 1.729 1 1
1 91 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PHE QB 45 no 95.0 99.8 0.407 0.408 0.001 7 0 no 0.092 0 0
1 93 GLN QE 23 no 80.0 66.1 1.145 1.732 0.587 11 5 no 0.563 0 2
1 93 GLN QG 35 no 65.0 16.0 0.343 2.149 1.806 9 4 yes 1.197 1 6
1 96 TYR QB 44 no 80.0 79.5 0.533 0.670 0.137 7 0 yes 1.243 1 3
1 97 ASN QB 66 no 80.0 91.4 0.527 0.577 0.050 6 2 no 0.744 0 1
1 97 ASN QD 11 yes 100.0 85.8 1.987 2.317 0.330 16 4 yes 1.395 3 6
1 98 ASN QB 101 no 70.0 83.2 0.448 0.538 0.090 3 0 yes 1.014 2 17
1 101 GLU QB 100 no 60.0 1.1 0.008 0.729 0.721 3 0 yes 1.304 5 17
1 101 GLU QG 116 no 55.0 41.4 0.195 0.471 0.276 2 0 yes 1.291 4 10
1 102 GLN QB 115 no 70.0 87.4 1.056 1.208 0.152 2 0 yes 1.831 9 13
1 103 GLU QB 130 no 85.0 89.2 0.276 0.310 0.034 1 0 no 0.594 0 2
1 105 LYS QG 37 yes 75.0 88.5 1.299 1.467 0.169 8 0 no 0.924 0 4
1 107 TYR QB 78 no 95.0 91.4 0.390 0.427 0.037 5 2 no 0.834 0 1
1 108 ILE QG 12 no 100.0 99.5 1.054 1.059 0.005 14 2 no 0.086 0 0
1 109 GLN QB 84 no 50.0 3.9 0.022 0.549 0.528 4 0 no 0.964 0 16
1 111 GLU QB 99 no 70.0 81.9 0.288 0.352 0.064 3 0 no 0.595 0 2
1 113 PRO QG 129 no 85.0 1.8 0.000 0.002 0.002 1 0 no 0.075 0 0
1 114 GLU QB 83 no 70.0 81.8 1.198 1.464 0.267 4 0 yes 1.586 10 23
1 115 GLN QB 43 no 85.0 65.8 1.281 1.948 0.667 8 3 yes 1.402 3 5
1 115 GLN QE 14 no 100.0 91.3 4.899 5.363 0.465 13 5 no 0.818 0 1
1 119 ARG QB 47 no 85.0 87.1 1.676 1.925 0.249 7 1 yes 1.778 1 6
1 119 ARG QG 91 no 50.0 67.5 0.191 0.284 0.092 4 1 yes 1.344 1 1
1 120 TYR QB 25 no 100.0 89.7 1.519 1.693 0.174 10 2 no 0.072 0 0
1 121 LEU QB 114 no 70.0 72.3 0.010 0.014 0.004 2 0 no 0.242 0 0
1 121 LEU QD 16 no 65.0 55.5 0.551 0.992 0.441 12 4 yes 1.467 2 9
1 122 LYS QB 113 no 80.0 50.6 0.068 0.135 0.067 2 0 no 0.980 0 4
1 123 ARG QB 128 no 25.0 28.2 0.012 0.041 0.029 1 0 no 0.461 0 0
1 124 VAL QG 98 yes 100.0 99.8 2.121 2.126 0.005 3 0 no 0.101 0 0
1 128 ASN QB 127 no 25.0 78.9 0.013 0.017 0.003 1 0 no 0.210 0 0
1 129 ASN QB 112 no 70.0 24.8 0.003 0.013 0.010 2 0 no 0.204 0 0
1 130 GLN QB 97 yes 75.0 46.1 0.167 0.364 0.196 3 0 yes 1.229 3 3
1 131 ASN QD 70 yes 85.0 91.8 0.128 0.140 0.011 5 0 no 0.295 0 0
1 132 PRO QD 69 no 40.0 99.0 0.008 0.008 0.000 5 0 no 0.039 0 0
1 136 ASP QB 56 no 50.0 20.0 0.216 1.082 0.866 6 0 yes 1.817 7 16
1 137 LYS QB 96 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.022 0 0
1 142 PRO QB 55 yes 100.0 99.9 3.854 3.860 0.005 6 0 no 0.101 0 0
1 142 PRO QD 24 no 45.0 46.0 0.134 0.292 0.158 10 0 no 0.854 0 9
1 142 PRO QG 68 no 95.0 94.5 2.167 2.293 0.126 5 0 yes 1.539 1 1
1 144 SER QB 126 no 85.0 84.0 0.026 0.030 0.005 1 0 no 0.598 0 1
1 145 LYS QB 111 no 90.0 80.7 0.067 0.083 0.016 2 0 no 0.431 0 0
1 145 LYS QG 110 no 60.0 44.2 0.305 0.690 0.385 2 0 yes 1.147 6 16
1 146 GLU QB 125 no 60.0 38.4 0.038 0.100 0.062 1 0 no 0.584 0 3
1 149 LYS QG 82 yes 75.0 76.9 0.809 1.052 0.243 4 0 yes 1.315 2 4
1 150 LYS QB 124 no 60.0 12.4 0.085 0.685 0.601 1 0 yes 1.769 5 6
1 151 SER QB 81 no 80.0 70.4 0.275 0.391 0.116 4 0 no 0.691 0 6
1 152 GLU QB 123 no 75.0 42.2 0.021 0.050 0.029 1 0 no 0.615 0 2
1 152 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 156 LYS QB 121 no 85.0 2.7 0.000 0.003 0.003 1 0 no 0.205 0 0
1 156 LYS QG 120 no 75.0 82.8 0.002 0.002 0.000 1 0 no 0.148 0 0
1 164 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 166 LEU QB 109 no 60.0 57.5 0.138 0.239 0.101 3 2 no 0.898 0 1
1 167 PRO QB 95 no 100.0 99.7 0.412 0.413 0.001 3 0 no 0.105 0 0
1 167 PRO QD 65 yes 100.0 87.0 0.259 0.297 0.039 6 2 no 0.460 0 0
1 170 SER QB 90 no 40.0 34.8 0.402 1.154 0.752 4 1 no 0.047 0 0
1 172 VAL QG 89 no 40.0 28.8 0.412 1.430 1.017 4 1 yes 2.258 13 14
stop_
save_