Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
527811 | 2l8l RC | 17414 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.827
_Stereo_assign_list.Total_e_high_states 130.411
_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 CYS QB 29 no 100.0 99.6 1.205 1.211 0.005 7 0 no 0.260 0 0
1 2 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LEU QD 82 no 100.0 100.0 1.466 1.466 0.000 4 0 no 0.000 0 0
1 4 GLU QG 45 no 90.0 97.5 0.143 0.147 0.004 6 0 no 0.138 0 0
1 5 GLY QA 28 no 100.0 98.2 2.127 2.165 0.038 7 0 no 0.344 0 0
1 7 ARG QB 57 no 100.0 98.6 0.647 0.657 0.009 5 0 no 0.193 0 0
1 7 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ILE QG 81 no 95.0 85.0 0.350 0.412 0.062 4 0 no 0.432 0 0
1 9 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 PHE QE 147 no 95.0 75.8 0.000 0.001 0.000 1 0 no 0.053 0 0
1 10 ASP QB 8 no 100.0 99.1 4.828 4.873 0.045 11 0 no 0.414 0 0
1 11 PRO QB 83 no 100.0 100.0 0.091 0.091 0.000 4 1 no 0.000 0 0
1 11 PRO QD 80 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 12 VAL QG 4 no 100.0 100.0 0.944 0.944 0.000 12 4 no 0.000 0 0
1 14 GLY QA 18 no 100.0 100.0 1.371 1.371 0.000 8 0 no 0.000 0 0
1 17 HIS QB 3 no 95.0 100.0 0.063 0.063 0.000 12 2 no 0.000 0 0
1 18 ARG QB 131 no 60.0 100.0 0.250 0.250 0.000 2 0 no 0.000 0 0
1 19 ILE QG 130 no 100.0 86.1 2.054 2.387 0.333 2 0 no 0.785 0 7
1 20 GLU QG 106 no 45.0 95.0 0.365 0.384 0.019 3 0 no 0.243 0 0
1 21 ASP QB 56 no 100.0 100.0 0.386 0.386 0.000 5 0 no 0.000 0 0
1 22 VAL QG 19 no 100.0 100.0 2.265 2.265 0.000 8 2 no 0.000 0 0
1 23 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 25 GLY QA 36 no 100.0 100.0 0.691 0.691 0.000 7 3 no 0.051 0 0
1 26 ARG QB 129 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 128 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.453 0 0
1 26 ARG QG 127 no 55.0 92.0 0.354 0.385 0.031 2 0 no 0.302 0 0
1 27 LYS QB 146 yes 100.0 100.0 0.188 0.188 0.000 1 0 no 0.000 0 0
1 27 LYS QE 84 no 90.0 95.9 0.078 0.082 0.003 4 2 no 0.254 0 0
1 27 LYS QG 46 no 95.0 98.3 0.542 0.552 0.009 6 1 no 0.296 0 0
1 28 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 HIS QB 1 no 5.0 20.3 0.007 0.036 0.029 17 5 no 0.381 0 0
1 31 VAL QG 33 no 100.0 100.0 0.332 0.332 0.000 7 1 no 0.000 0 0
1 32 VAL QG 32 no 100.0 100.0 0.096 0.096 0.000 7 1 no 0.397 0 0
1 36 LYS QB 126 no 100.0 97.1 1.164 1.199 0.035 2 0 no 0.224 0 0
1 37 ASP QB 125 no 15.0 76.3 0.042 0.056 0.013 2 0 no 0.513 0 1
1 38 GLY QA 55 no 100.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0
1 40 LEU QB 54 no 100.0 86.4 0.373 0.432 0.059 5 0 no 0.295 0 0
1 40 LEU QD 13 no 95.0 99.9 2.127 2.128 0.002 9 0 no 0.120 0 0
1 41 HIS QB 27 no 90.0 100.0 0.018 0.018 0.000 7 0 no 0.012 0 0
1 43 ARG QB 17 no 100.0 98.6 2.213 2.244 0.031 8 0 no 0.321 0 0
1 43 ARG QD 105 no 85.0 99.4 0.581 0.584 0.003 3 0 no 0.147 0 0
1 43 ARG QG 124 no 80.0 99.2 1.343 1.354 0.011 2 0 no 0.243 0 0
1 44 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QD 104 no 100.0 100.0 0.708 0.708 0.000 3 0 no 0.000 0 0
1 45 VAL QG 26 no 75.0 100.0 0.416 0.416 0.000 7 0 no 0.000 0 0
1 46 VAL QG 6 no 100.0 99.5 1.686 1.695 0.009 11 0 no 0.293 0 0
1 49 PHE QB 53 no 100.0 90.3 1.628 1.803 0.175 5 0 no 0.495 0 0
1 50 ASP QB 79 no 40.0 91.3 0.135 0.148 0.013 4 0 no 0.506 0 1
1 51 GLN QB 144 no 95.0 94.1 1.542 1.639 0.097 1 0 yes 1.133 1 1
1 51 GLN QE 143 no 50.0 6.6 0.576 8.734 8.158 1 0 yes 5.234 14 16
1 51 GLN QG 78 no 95.0 73.6 0.463 0.630 0.166 4 0 no 0.829 0 6
1 52 GLY QA 43 no 55.0 82.0 0.044 0.054 0.010 6 0 no 0.407 0 0
1 54 ARG QB 77 no 95.0 98.9 0.390 0.394 0.004 4 0 no 0.294 0 0
1 54 ARG QG 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ASP QB 52 no 100.0 100.0 0.367 0.367 0.000 5 0 no 0.000 0 0
1 56 VAL QG 5 no 100.0 100.0 0.878 0.878 0.000 11 0 no 0.000 0 0
1 57 ILE QG 103 no 35.0 95.7 0.437 0.457 0.020 3 0 no 0.366 0 0
1 58 GLY QA 10 no 100.0 99.4 4.620 4.650 0.030 11 2 no 0.218 0 0
1 59 LEU QB 102 no 85.0 100.0 0.163 0.163 0.000 3 0 no 0.000 0 0
1 59 LEU QD 141 no 85.0 99.6 0.075 0.075 0.000 1 0 no 0.077 0 0
1 60 ARG QB 122 no 100.0 100.0 0.645 0.645 0.000 2 0 no 0.000 0 0
1 60 ARG QG 76 no 35.0 96.2 0.512 0.532 0.020 4 0 no 0.287 0 0
1 63 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ILE QG 120 no 45.0 97.6 0.868 0.889 0.021 2 0 no 0.600 0 1
1 67 LEU QB 51 no 100.0 99.9 1.239 1.240 0.001 5 0 no 0.167 0 0
1 68 TRP QB 74 no 5.0 1.0 0.000 0.018 0.017 4 0 no 0.590 0 1
1 71 PRO QB 73 no 85.0 83.8 0.171 0.205 0.033 4 0 no 0.322 0 0
1 71 PRO QD 101 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.115 0 0
1 72 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LYS QB 31 no 100.0 99.9 1.171 1.173 0.002 7 1 no 0.108 0 0
1 74 LYS QD 119 no 80.0 95.4 0.181 0.189 0.009 2 0 no 0.180 0 0
1 75 VAL QG 41 no 30.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 76 LEU QB 58 no 20.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 76 LEU QD 11 no 95.0 100.0 10.446 10.447 0.001 11 4 no 0.137 0 0
1 78 GLU QB 99 no 95.0 87.5 0.291 0.333 0.042 3 0 no 0.911 0 1
1 78 GLU QG 72 no 90.0 99.5 0.495 0.497 0.002 4 0 no 0.196 0 0
1 79 TYR QB 98 no 70.0 80.6 0.349 0.433 0.084 3 0 no 0.822 0 1
1 80 GLY QA 35 no 100.0 96.0 0.270 0.281 0.011 7 2 no 0.190 0 0
1 81 TRP QB 40 no 100.0 100.0 0.433 0.433 0.000 6 0 no 0.000 0 0
1 82 ARG QB 97 no 100.0 99.1 0.506 0.511 0.005 3 0 no 0.183 0 0
1 87 LEU QB 25 no 100.0 96.5 1.062 1.100 0.039 7 0 no 0.318 0 0
1 87 LEU QD 118 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 88 ARG QB 71 no 75.0 99.6 0.796 0.800 0.003 4 0 no 0.127 0 0
1 88 ARG QD 117 no 55.0 99.8 0.086 0.087 0.000 2 0 no 0.045 0 0
1 89 LYS QE 140 no 80.0 99.1 0.464 0.468 0.004 1 0 no 0.185 0 0
1 89 LYS QG 96 no 100.0 100.0 1.339 1.339 0.001 3 0 no 0.070 0 0
1 90 GLY QA 70 no 25.0 100.0 0.021 0.021 0.000 4 0 no 0.000 0 0
1 91 ASP QB 24 no 100.0 98.7 0.382 0.387 0.005 7 0 no 0.150 0 0
1 92 ARG QB 69 no 100.0 99.6 2.010 2.018 0.008 4 0 no 0.344 0 0
1 92 ARG QD 95 no 10.0 49.0 0.030 0.060 0.031 3 0 no 0.282 0 0
1 92 ARG QG 23 no 100.0 99.9 3.209 3.211 0.002 7 0 no 0.128 0 0
1 93 VAL QG 39 no 100.0 100.0 0.173 0.173 0.000 6 0 no 0.000 0 0
1 95 VAL QG 2 no 100.0 98.3 1.689 1.719 0.029 12 2 no 0.678 0 1
1 96 ARG QB 68 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QG 139 no 15.0 81.4 0.040 0.049 0.009 1 0 no 0.224 0 0
1 97 ASP QB 16 no 100.0 97.4 8.549 8.777 0.229 8 0 no 0.620 0 7
1 98 VAL QG 94 no 30.0 28.5 0.003 0.011 0.008 3 0 no 0.195 0 0
1 99 GLU QB 67 no 95.0 100.0 0.189 0.189 0.000 4 0 no 0.000 0 0
1 101 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLU QB 50 yes 95.0 34.3 0.156 0.454 0.298 5 0 yes 0.924 0 17
1 102 GLU QG 49 no 100.0 99.0 4.372 4.418 0.046 5 0 no 0.805 0 1
1 103 LEU QB 65 no 0.0 0.0 0.000 0.200 0.200 4 0 yes 0.583 0 12
1 103 LEU QD 138 no 95.0 99.5 0.004 0.004 0.000 1 0 no 0.161 0 0
1 104 ARG QB 93 no 50.0 87.8 0.325 0.370 0.045 3 0 no 0.478 0 0
1 104 ARG QD 115 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.458 0 0
1 105 TYR QB 92 no 100.0 100.0 0.377 0.377 0.000 3 0 no 0.000 0 0
1 105 TYR QE 137 no 55.0 91.2 2.328 2.554 0.226 1 0 yes 3.093 8 9
1 106 SER QB 9 no 100.0 93.6 0.950 1.015 0.065 11 2 no 0.316 0 0
1 107 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 ARG QB 64 no 35.0 98.3 0.092 0.093 0.002 4 0 no 0.123 0 0
1 109 ARG QG 91 no 40.0 100.0 0.051 0.051 0.000 3 0 no 0.012 0 0
1 110 GLU QB 90 no 100.0 100.0 0.994 0.994 0.000 3 0 no 0.000 0 0
1 111 VAL QG 38 no 95.0 99.4 0.639 0.643 0.004 6 0 no 0.240 0 0
1 112 LEU QB 47 no 100.0 100.0 0.773 0.773 0.000 6 2 no 0.000 0 0
1 112 LEU QD 22 no 100.0 93.5 2.006 2.146 0.140 7 0 no 0.680 0 6
1 113 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ARG QB 62 no 25.0 40.5 0.083 0.205 0.122 4 0 no 0.875 0 3
1 115 ARG QG 113 no 15.0 59.5 0.073 0.123 0.050 2 0 no 0.619 0 1
1 116 ARG QB 61 no 100.0 98.2 0.527 0.536 0.010 4 0 no 0.242 0 0
1 116 ARG QD 60 no 85.0 95.8 0.700 0.731 0.030 4 0 no 0.294 0 0
1 118 ARG QB 89 no 75.0 100.0 0.282 0.282 0.000 3 0 no 0.000 0 0
1 118 ARG QG 135 no 25.0 83.8 0.022 0.026 0.004 1 0 no 0.271 0 0
1 120 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PHE QD 134 yes 90.0 92.4 1.925 2.083 0.158 1 0 yes 1.466 2 2
1 122 LEU QB 111 no 100.0 100.0 0.578 0.578 0.000 2 0 no 0.000 0 0
1 122 LEU QD 88 no 95.0 100.0 2.582 2.582 0.000 3 0 no 0.000 0 0
1 123 GLU QB 110 no 100.0 99.0 2.132 2.154 0.022 2 0 no 0.249 0 0
1 123 GLU QG 87 no 35.0 97.2 0.285 0.293 0.008 3 0 no 0.190 0 0
1 124 VAL QG 34 no 100.0 100.0 6.342 6.342 0.000 7 2 no 0.034 0 0
1 125 GLU QB 109 no 65.0 100.0 0.113 0.113 0.000 2 0 no 0.000 0 0
1 126 GLU QB 59 no 85.0 96.3 0.660 0.686 0.025 4 0 no 0.549 0 1
1 126 GLU QG 86 no 65.0 100.0 0.114 0.114 0.000 3 0 no 0.000 0 0
1 127 LEU QD 37 no 100.0 95.5 0.960 1.005 0.045 6 0 no 0.307 0 0
1 130 LEU QB 21 no 100.0 98.7 2.129 2.158 0.028 7 0 no 0.222 0 0
1 131 VAL QG 108 no 100.0 94.0 0.811 0.862 0.051 2 0 no 0.445 0 0
1 133 GLU QB 107 no 55.0 6.5 0.001 0.009 0.008 2 0 no 0.203 0 0
1 133 GLU QG 15 no 100.0 98.9 0.649 0.656 0.007 8 0 no 0.211 0 0
1 134 GLY QA 48 no 65.0 17.2 0.005 0.028 0.023 5 0 no 0.288 0 0
1 135 VAL QG 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 136 VAL QG 12 no 100.0 100.0 2.832 2.833 0.001 9 0 no 0.124 0 0
1 137 VAL QG 20 no 100.0 100.0 0.867 0.867 0.000 7 0 no 0.000 0 0
1 138 HIS QB 30 no 5.0 91.6 0.018 0.020 0.002 7 1 no 0.121 0 0
1 139 ASN QB 14 no 95.0 71.9 0.315 0.438 0.123 9 2 no 0.494 0 0
1 139 ASN QD 85 no 15.0 98.5 0.015 0.015 0.000 3 0 no 0.054 0 0
stop_
save_