Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400186 | 1ujx RC | 10104 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ujx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 6.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.417
_Stereo_assign_list.Total_e_high_states 467.633
_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 8 MET QG 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 135 no 10.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 LEU QD 127 no 90.0 100.0 0.122 0.122 0.000 5 2 no 0.033 0 0
1 13 SER QB 131 no 30.0 60.4 0.000 0.000 0.000 4 0 no 0.021 0 0
1 14 ARG QB 77 no 75.0 88.6 1.299 1.466 0.167 9 1 yes 1.178 2 3
1 14 ARG QG 102 no 80.0 96.3 0.296 0.307 0.011 7 1 no 0.269 0 0
1 15 GLY QA 106 no 100.0 100.0 2.311 2.311 0.000 6 0 no 0.007 0 0
1 16 ARG QB 43 no 95.0 100.0 0.666 0.666 0.000 13 2 no 0.016 0 0
1 17 LEU QB 92 no 100.0 100.0 0.429 0.429 0.000 8 3 no 0.000 0 0
1 17 LEU QD 5 no 100.0 100.0 19.364 19.372 0.008 28 9 no 0.115 0 0
1 18 TRP QB 48 no 100.0 100.0 0.230 0.230 0.000 12 0 no 0.008 0 0
1 19 LEU QB 117 yes 100.0 50.2 0.483 0.961 0.478 6 4 no 0.000 0 0
1 19 LEU QD 12 no 55.0 7.8 1.273 16.291 15.018 20 9 yes 2.595 73 99
1 20 GLN QB 19 no 100.0 100.0 1.450 1.450 0.000 17 4 no 0.008 0 0
1 20 GLN QE 138 no 20.0 100.0 0.012 0.012 0.000 4 3 no 0.000 0 0
1 20 GLN QG 101 no 95.0 92.9 0.625 0.672 0.048 7 1 no 0.975 0 1
1 21 SER QB 65 no 75.0 38.2 0.349 0.914 0.564 11 9 no 0.487 0 0
1 22 PRO QB 149 no 100.0 86.0 0.002 0.002 0.000 2 0 no 0.224 0 0
1 22 PRO QD 64 no 90.0 80.1 0.207 0.258 0.052 11 6 no 0.232 0 0
1 22 PRO QG 148 no 50.0 96.1 0.027 0.028 0.001 2 0 no 0.147 0 0
1 24 GLY QA 155 no 45.0 47.8 0.026 0.053 0.028 1 0 no 0.747 0 1
1 25 GLY QA 140 no 50.0 85.9 0.109 0.126 0.018 4 4 no 0.360 0 0
1 26 PRO QB 129 no 95.0 99.6 1.537 1.544 0.007 5 4 no 0.270 0 0
1 26 PRO QD 94 no 45.0 46.6 0.038 0.081 0.043 8 6 no 0.487 0 0
1 26 PRO QG 63 no 100.0 99.5 1.161 1.166 0.006 11 5 no 0.335 0 0
1 27 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 PRO QD 137 no 75.0 28.5 0.002 0.007 0.005 4 3 no 0.270 0 0
1 28 PRO QB 98 no 100.0 100.0 2.970 2.970 0.000 7 0 no 0.017 0 0
1 28 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 ILE QG 119 no 100.0 100.0 0.176 0.176 0.000 5 0 no 0.002 0 0
1 30 PHE QB 130 no 100.0 100.0 0.173 0.173 0.000 4 0 no 0.000 0 0
1 31 LEU QB 128 no 15.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 31 LEU QD 53 no 100.0 99.9 3.965 3.967 0.003 12 6 no 0.085 0 0
1 32 PRO QB 97 no 85.0 99.9 0.145 0.145 0.000 7 0 no 0.040 0 0
1 32 PRO QD 42 no 100.0 99.9 0.917 0.919 0.001 14 13 no 0.085 0 0
1 33 SER QB 93 no 45.0 6.6 0.005 0.073 0.068 8 4 no 0.401 0 0
1 34 ASP QB 112 no 25.0 97.8 0.094 0.096 0.002 6 2 no 0.206 0 0
1 35 GLY QA 144 no 100.0 100.0 0.213 0.213 0.000 3 0 no 0.005 0 0
1 36 GLN QB 80 no 100.0 100.0 2.298 2.298 0.001 9 2 no 0.064 0 0
1 36 GLN QE 118 no 90.0 90.6 0.020 0.023 0.002 6 6 no 0.206 0 0
1 36 GLN QG 86 no 100.0 99.6 0.038 0.039 0.000 8 2 no 0.046 0 0
1 38 LEU QB 47 no 100.0 100.0 0.910 0.910 0.000 13 8 no 0.000 0 0
1 38 LEU QD 74 no 100.0 100.0 3.603 3.603 0.000 10 8 no 0.010 0 0
1 39 VAL QG 21 no 100.0 100.0 13.635 13.639 0.003 17 7 no 0.139 0 0
1 40 LEU QB 72 no 100.0 99.0 1.301 1.315 0.014 10 5 no 0.044 0 0
1 40 LEU QD 70 no 60.0 11.2 0.295 2.633 2.339 10 3 yes 2.283 8 16
1 41 GLY QA 31 no 100.0 100.0 1.111 1.111 0.000 16 8 no 0.037 0 0
1 42 ARG QB 45 no 100.0 100.0 1.647 1.647 0.000 13 7 no 0.044 0 0
1 42 ARG QD 69 no 45.0 72.5 0.162 0.223 0.061 10 2 no 0.578 0 1
1 42 ARG QG 50 no 100.0 100.0 1.527 1.527 0.000 12 2 no 0.030 0 0
1 43 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 44 PRO QB 147 no 100.0 100.0 0.071 0.071 0.000 2 0 no 0.000 0 0
1 44 PRO QD 113 no 100.0 100.0 0.028 0.028 0.000 6 3 no 0.000 0 0
1 45 LEU QB 82 yes 80.0 95.2 0.404 0.425 0.020 9 3 no 0.104 0 0
1 45 LEU QD 79 no 65.0 64.9 0.809 1.248 0.438 9 2 yes 1.294 13 26
1 47 GLN QB 111 no 100.0 100.0 2.054 2.054 0.000 6 2 no 0.027 0 0
1 47 GLN QE 62 no 75.0 99.7 0.307 0.308 0.001 11 5 no 0.115 0 0
1 47 GLN QG 83 no 95.0 88.1 0.310 0.351 0.042 9 4 no 0.628 0 1
1 48 VAL QG 3 no 100.0 100.0 35.725 35.726 0.000 33 11 no 0.036 0 0
1 50 ASP QB 27 no 100.0 100.0 0.713 0.713 0.000 16 4 no 0.015 0 0
1 51 ARG QB 122 no 20.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 51 ARG QG 108 no 65.0 78.9 1.106 1.401 0.296 6 1 yes 1.541 1 7
1 52 LYS QB 35 no 100.0 100.0 1.656 1.656 0.000 16 12 no 0.016 0 0
1 52 LYS QG 104 no 100.0 100.0 0.319 0.319 0.000 7 2 no 0.014 0 0
1 53 CYS QB 39 no 100.0 100.0 3.910 3.910 0.000 14 7 no 0.037 0 0
1 54 SER QB 14 no 75.0 72.0 0.271 0.376 0.105 19 8 no 0.617 0 4
1 55 ARG QG 105 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.044 0 0
1 56 ASN QB 115 no 65.0 94.9 0.081 0.085 0.004 6 4 no 0.143 0 0
1 56 ASN QD 84 no 75.0 99.9 0.225 0.226 0.000 9 5 no 0.041 0 0
1 57 GLN QB 33 no 100.0 96.7 2.489 2.573 0.085 16 9 no 0.617 0 4
1 57 GLN QE 9 no 100.0 100.0 3.751 3.751 0.000 22 13 no 0.083 0 0
1 57 GLN QG 18 no 100.0 100.0 1.157 1.157 0.000 18 8 no 0.025 0 0
1 58 VAL QG 4 no 100.0 100.0 30.818 30.819 0.001 31 15 no 0.117 0 0
1 59 GLU QB 28 no 65.0 58.8 0.074 0.126 0.052 16 5 no 0.382 0 0
1 59 GLU QG 58 no 100.0 99.8 0.140 0.140 0.000 11 4 no 0.048 0 0
1 60 LEU QB 91 no 100.0 100.0 1.160 1.160 0.000 8 3 no 0.028 0 0
1 60 LEU QD 134 no 100.0 100.0 0.704 0.704 0.000 4 2 no 0.014 0 0
1 61 ILE QG 67 no 100.0 100.0 0.074 0.075 0.000 10 1 no 0.022 0 0
1 63 ASP QB 96 yes 75.0 99.4 0.136 0.137 0.001 7 0 no 0.078 0 0
1 64 PRO QB 100 no 100.0 100.0 1.576 1.577 0.000 7 1 no 0.042 0 0
1 64 PRO QD 85 no 100.0 100.0 1.733 1.733 0.000 8 0 no 0.000 0 0
1 64 PRO QG 61 no 100.0 94.2 1.204 1.279 0.075 11 5 no 0.401 0 0
1 66 SER QB 95 no 100.0 99.2 0.007 0.007 0.000 7 0 no 0.281 0 0
1 67 ARG QB 110 no 75.0 88.9 0.047 0.053 0.006 6 2 no 0.238 0 0
1 67 ARG QD 126 no 50.0 83.0 0.061 0.073 0.012 5 2 no 0.369 0 0
1 67 ARG QG 143 no 100.0 25.5 0.000 0.000 0.000 3 0 no 0.014 0 0
1 69 VAL QG 57 no 100.0 100.0 12.727 12.728 0.002 11 2 no 0.108 0 0
1 71 VAL QG 99 no 100.0 100.0 8.171 8.171 0.000 7 1 no 0.007 0 0
1 72 LYS QG 49 no 70.0 45.8 0.205 0.448 0.243 12 1 no 0.897 0 6
1 73 GLN QB 36 no 100.0 99.8 1.005 1.007 0.002 14 5 no 0.170 0 0
1 73 GLN QE 8 no 95.0 89.2 0.567 0.635 0.069 25 12 no 0.815 0 2
1 73 GLN QG 13 no 95.0 98.1 2.963 3.020 0.057 19 7 no 0.735 0 2
1 74 LEU QB 125 no 100.0 100.0 0.234 0.234 0.000 5 2 no 0.006 0 0
1 74 LEU QD 10 no 100.0 98.9 17.335 17.523 0.188 21 11 yes 1.020 1 5
1 75 GLY QA 52 no 100.0 95.4 0.455 0.477 0.022 12 5 no 0.660 0 1
1 76 VAL QG 38 no 100.0 91.5 7.099 7.756 0.657 14 7 yes 1.048 7 14
1 77 ASN QB 41 no 100.0 99.9 1.933 1.936 0.003 14 9 no 0.082 0 0
1 77 ASN QD 11 no 100.0 100.0 1.123 1.124 0.001 21 15 no 0.044 0 0
1 78 PRO QB 124 no 85.0 99.9 0.684 0.685 0.000 5 2 no 0.092 0 0
1 78 PRO QG 151 no 100.0 100.0 0.306 0.306 0.000 2 1 no 0.019 0 0
1 79 SER QB 46 no 95.0 99.0 3.832 3.869 0.037 13 8 no 0.747 0 1
1 81 VAL QG 26 no 100.0 100.0 5.291 5.291 0.000 16 4 no 0.008 0 0
1 82 GLY QA 103 no 100.0 99.8 1.531 1.533 0.003 7 2 no 0.066 0 0
1 83 VAL QG 81 no 100.0 100.0 6.283 6.283 0.000 9 3 no 0.003 0 0
1 84 GLN QB 51 no 100.0 100.0 3.017 3.017 0.000 12 5 no 0.022 0 0
1 84 GLN QE 133 no 100.0 100.0 0.654 0.654 0.000 4 2 no 0.000 0 0
1 84 GLN QG 90 no 90.0 98.8 0.047 0.047 0.001 8 3 no 0.069 0 0
1 85 GLU QB 121 no 50.0 77.8 0.003 0.004 0.001 5 1 no 0.089 0 0
1 85 GLU QG 89 no 60.0 57.7 0.079 0.136 0.058 8 3 no 0.527 0 4
1 86 LEU QB 24 no 100.0 100.0 4.409 4.409 0.000 17 10 no 0.055 0 0
1 86 LEU QD 1 no 100.0 99.9 30.091 30.126 0.035 38 15 no 0.747 0 1
1 87 LYS QB 55 no 100.0 100.0 2.056 2.056 0.000 12 10 no 0.026 0 0
1 87 LYS QD 132 no 60.0 40.8 0.025 0.060 0.036 4 2 no 0.324 0 0
1 88 PRO QB 145 no 70.0 95.6 0.623 0.651 0.029 3 1 yes 0.823 0 14
1 88 PRO QD 40 no 100.0 99.7 0.249 0.250 0.001 14 8 no 0.126 0 0
1 88 PRO QG 114 no 100.0 98.3 1.882 1.915 0.032 6 4 no 0.741 0 1
1 89 GLY QA 154 yes 100.0 100.0 0.422 0.422 0.000 1 0 no 0.000 0 0
1 90 LEU QB 73 no 100.0 100.0 0.228 0.228 0.000 10 6 no 0.010 0 0
1 90 LEU QD 15 no 100.0 99.6 10.589 10.632 0.042 19 9 no 0.324 0 0
1 91 SER QB 75 no 100.0 99.4 0.467 0.470 0.003 9 0 no 0.066 0 0
1 92 GLY QA 88 no 100.0 100.0 3.013 3.013 0.000 8 3 no 0.000 0 0
1 94 LEU QB 29 no 100.0 100.0 1.224 1.225 0.000 16 6 no 0.034 0 0
1 95 SER QB 120 no 95.0 92.4 0.203 0.220 0.017 5 1 no 0.467 0 0
1 96 LEU QB 109 no 100.0 98.7 0.833 0.844 0.011 6 2 no 0.467 0 0
1 96 LEU QD 20 no 100.0 100.0 6.098 6.099 0.001 17 5 no 0.055 0 0
1 97 GLY QA 142 no 100.0 99.5 0.158 0.159 0.001 3 0 no 0.046 0 0
1 98 ASP QB 17 no 100.0 100.0 2.868 2.868 0.000 18 3 no 0.007 0 0
1 99 VAL QG 16 no 100.0 100.0 11.115 11.117 0.002 18 2 no 0.119 0 0
1 100 LEU QB 37 no 100.0 99.9 2.699 2.701 0.002 14 6 no 0.107 0 0
1 100 LEU QD 87 no 100.0 100.0 19.337 19.339 0.002 8 3 no 0.103 0 0
1 101 TYR QB 25 no 100.0 98.2 0.873 0.889 0.016 16 2 no 0.282 0 0
1 102 LEU QB 32 no 100.0 100.0 1.157 1.157 0.000 16 9 no 0.000 0 0
1 102 LEU QD 7 no 100.0 99.9 6.255 6.263 0.008 27 14 no 0.113 0 0
1 103 VAL QG 2 no 100.0 99.5 27.499 27.650 0.152 36 17 no 0.679 0 5
1 104 ASN QB 54 no 40.0 6.2 0.011 0.182 0.171 12 8 no 0.679 0 5
1 104 ASN QD 23 no 100.0 99.8 1.342 1.344 0.003 17 10 no 0.075 0 0
1 105 GLY QA 123 no 95.0 89.9 0.014 0.016 0.002 5 2 no 0.282 0 0
1 106 LEU QB 44 no 100.0 100.0 0.346 0.346 0.000 13 3 no 0.004 0 0
1 106 LEU QD 60 no 100.0 100.0 5.467 5.467 0.000 11 5 no 0.064 0 0
1 107 TYR QB 34 no 100.0 75.2 1.496 1.989 0.492 16 11 no 0.118 0 0
1 108 PRO QB 107 no 100.0 99.9 2.034 2.035 0.001 6 1 no 0.045 0 0
1 108 PRO QD 78 no 100.0 72.3 2.544 3.518 0.974 9 2 no 0.035 0 0
1 108 PRO QG 141 no 100.0 100.0 0.706 0.706 0.000 3 0 no 0.024 0 0
1 109 LEU QB 71 no 100.0 99.9 1.656 1.658 0.002 10 5 no 0.107 0 0
1 109 LEU QD 22 no 75.0 61.9 11.645 18.798 7.153 17 8 yes 2.292 48 59
1 111 LEU QB 30 no 100.0 27.9 1.622 5.813 4.191 16 7 no 0.016 0 0
1 111 LEU QD 6 no 100.0 95.0 30.151 31.741 1.590 28 10 yes 2.119 9 9
1 112 ARG QB 66 no 95.0 100.0 0.048 0.048 0.000 10 1 no 0.017 0 0
1 112 ARG QD 76 no 100.0 100.0 0.075 0.075 0.000 9 1 no 0.016 0 0
1 112 ARG QG 68 no 100.0 100.0 1.424 1.424 0.000 10 2 no 0.003 0 0
1 113 TRP QB 59 no 100.0 100.0 0.349 0.349 0.000 11 5 no 0.011 0 0
1 114 SER QB 56 no 60.0 62.3 0.024 0.038 0.014 11 2 no 0.341 0 0
1 115 GLY QA 146 no 25.0 11.3 0.000 0.002 0.001 3 2 no 0.121 0 0
1 116 PRO QB 153 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 PRO QD 152 no 10.0 75.1 0.004 0.005 0.001 2 2 no 0.121 0 0
stop_
save_