Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397986 | 1t3v RC | 6198 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t3v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 24.8
_Stereo_assign_list.Deassign_count 55
_Stereo_assign_list.Deassign_percentage 44.0
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 146.024
_Stereo_assign_list.Total_e_high_states 486.155
_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 MET QB 117 no 100.0 54.4 0.021 0.038 0.017 3 0 no 0.324 0 0
1 1 MET QG 60 no 36.4 53.4 0.065 0.122 0.057 10 2 no 0.533 0 3
1 2 ILE QG 57 no 54.5 13.2 0.129 0.983 0.853 10 1 yes 1.127 2 36
1 3 ILE QG 42 no 77.3 57.6 0.211 0.366 0.155 12 4 no 0.533 0 3
1 5 ILE QG 37 yes 100.0 99.8 0.871 0.873 0.002 12 0 no 0.110 0 0
1 6 PRO QB 25 no 100.0 99.7 7.141 7.165 0.024 15 2 no 0.194 0 0
1 6 PRO QD 26 no 100.0 98.9 1.029 1.041 0.012 15 3 no 0.177 0 0
1 6 PRO QG 22 no 100.0 98.3 1.648 1.676 0.028 16 4 no 0.180 0 0
1 7 VAL QG 2 no 100.0 96.8 40.033 41.366 1.333 31 5 yes 0.867 0 23
1 8 SER QB 103 no 63.6 26.1 0.759 2.908 2.149 5 2 yes 1.667 14 25
1 9 GLU QB 54 yes 100.0 88.8 0.699 0.787 0.088 11 6 no 0.368 0 0
1 9 GLU QG 78 no 59.1 17.9 0.359 2.001 1.642 8 5 yes 2.981 11 15
1 10 ASN QB 59 yes 100.0 94.7 0.244 0.258 0.014 10 2 no 0.179 0 0
1 11 ARG QB 15 yes 100.0 97.5 4.002 4.104 0.101 19 9 no 0.301 0 0
1 11 ARG QD 79 yes 100.0 100.0 0.326 0.326 0.000 8 8 no 0.000 0 0
1 11 ARG QG 19 no 100.0 98.7 1.532 1.552 0.020 17 4 no 0.203 0 0
1 12 GLY QA 51 yes 81.8 87.4 2.487 2.847 0.360 11 3 yes 1.226 2 5
1 13 LYS QD 108 yes 90.9 93.5 0.156 0.167 0.011 4 0 no 0.472 0 0
1 13 LYS QE 121 yes 90.9 62.5 0.821 1.314 0.492 2 0 yes 1.525 4 8
1 14 ASP QB 53 no 100.0 98.4 1.329 1.351 0.022 11 4 no 0.179 0 0
1 16 PRO QB 93 yes 100.0 94.9 0.788 0.830 0.042 6 0 no 0.356 0 0
1 16 PRO QD 36 yes 100.0 82.1 4.152 5.056 0.904 13 9 yes 1.341 2 8
1 16 PRO QG 102 no 100.0 99.9 0.867 0.868 0.000 5 1 no 0.088 0 0
1 17 ILE QG 56 yes 100.0 92.4 1.181 1.278 0.097 10 1 no 0.648 0 1
1 18 SER QB 11 yes 100.0 79.7 7.044 8.841 1.798 20 5 yes 1.984 19 24
1 19 GLU QB 74 no 81.8 87.0 1.388 1.595 0.207 8 1 yes 1.088 1 4
1 20 HIS QB 104 no 86.4 57.0 2.962 5.193 2.231 5 3 yes 2.567 15 19
1 21 PHE QB 34 no 100.0 69.0 0.819 1.187 0.368 13 3 yes 1.050 1 11
1 22 GLY QA 95 no 100.0 99.4 0.235 0.237 0.001 6 3 no 0.111 0 0
1 23 ARG QB 122 no 63.6 7.0 0.164 2.353 2.189 2 1 yes 2.074 10 17
1 23 ARG QG 110 no 68.2 34.9 0.156 0.446 0.290 4 2 no 0.768 0 10
1 25 PRO QB 99 yes 100.0 100.0 1.193 1.193 0.000 5 0 no 0.000 0 0
1 25 PRO QD 63 no 100.0 100.0 0.734 0.734 0.000 9 0 no 0.000 0 0
1 25 PRO QG 84 no 100.0 99.1 0.310 0.312 0.003 7 0 no 0.100 0 0
1 26 TYR QB 41 yes 100.0 27.2 2.099 7.730 5.631 12 4 no 0.168 0 0
1 27 PHE QB 48 no 100.0 84.5 4.371 5.173 0.802 11 0 yes 0.923 0 29
1 29 PHE QB 35 no 100.0 78.4 0.995 1.269 0.275 13 4 no 0.722 0 6
1 30 VAL QG 21 yes 100.0 78.5 24.240 30.890 6.650 16 2 yes 2.185 22 31
1 31 LYS QG 29 no 68.2 58.3 0.052 0.088 0.037 14 3 no 0.337 0 0
1 33 LYS QB 64 yes 95.5 95.9 1.580 1.648 0.068 9 1 no 0.914 0 1
1 33 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 73 no 54.5 32.3 0.158 0.490 0.332 8 1 yes 1.288 4 11
1 35 ASN QB 65 no 86.4 39.9 2.128 5.331 3.204 9 2 yes 2.766 14 25
1 39 ASP QB 17 no 100.0 61.3 8.478 13.837 5.358 18 4 yes 1.531 3 21
1 40 ILE QG 92 yes 77.3 27.5 0.158 0.573 0.416 6 0 yes 1.127 1 15
1 41 SER QB 30 yes 100.0 64.9 11.055 17.034 5.978 14 4 yes 2.214 45 65
1 42 VAL QG 8 no 59.1 19.1 3.189 16.667 13.479 25 7 yes 2.697 87 139
1 43 GLU QB 83 yes 100.0 99.7 0.147 0.148 0.001 7 0 no 0.107 0 0
1 44 GLU QB 91 no 100.0 97.4 0.268 0.275 0.007 6 0 no 0.142 0 0
1 44 GLU QG 62 no 63.6 74.6 0.455 0.611 0.155 9 0 no 0.729 0 4
1 45 ASN QB 33 no 54.5 12.7 0.492 3.871 3.379 13 2 yes 1.703 20 36
1 46 PRO QB 125 no 100.0 85.6 0.400 0.467 0.067 1 0 no 0.563 0 2
1 46 PRO QD 38 yes 95.5 50.5 1.859 3.682 1.823 12 2 yes 0.995 0 26
1 46 PRO QG 101 no 40.9 38.8 0.221 0.570 0.349 5 1 no 0.797 0 12
1 47 LEU QB 52 yes 95.5 96.2 0.808 0.839 0.032 11 4 no 0.674 0 1
1 47 LEU QD 27 no 50.0 10.1 0.433 4.307 3.873 15 6 yes 2.875 27 46
1 49 GLN QB 82 no 45.5 16.4 0.063 0.384 0.321 7 0 yes 1.065 2 11
1 50 ASP QB 68 no 59.1 24.3 0.334 1.376 1.042 9 3 no 0.674 0 1
1 51 HIS QB 116 no 54.5 11.2 0.002 0.020 0.018 3 0 no 0.239 0 0
1 56 VAL QG 7 no 100.0 96.8 16.747 17.294 0.547 26 7 yes 0.749 0 19
1 57 PRO QB 115 no 100.0 97.5 0.386 0.396 0.010 3 0 no 0.116 0 0
1 57 PRO QD 28 no 100.0 92.2 4.131 4.482 0.352 14 3 yes 0.885 0 13
1 57 PRO QG 107 no 54.5 100.0 0.208 0.208 0.000 4 0 no 0.011 0 0
1 58 ASN QB 81 no 100.0 95.7 0.022 0.023 0.001 7 0 no 0.169 0 0
1 60 VAL QG 4 no 100.0 96.2 9.463 9.834 0.371 30 2 yes 0.871 0 14
1 61 LYS QB 100 no 50.0 9.0 0.326 3.646 3.319 5 1 yes 2.482 21 22
1 61 LYS QD 119 no 59.1 11.2 0.123 1.097 0.974 2 0 yes 1.336 13 20
1 61 LYS QG 49 no 45.5 39.4 2.214 5.617 3.403 11 1 yes 2.374 22 31
1 62 GLU QB 76 yes 100.0 89.5 2.005 2.241 0.236 8 2 no 0.362 0 0
1 62 GLU QG 67 no 100.0 76.6 0.276 0.360 0.084 9 3 no 0.539 0 2
1 63 LYS QB 75 no 100.0 91.9 1.413 1.537 0.124 8 2 no 0.722 0 3
1 63 LYS QD 86 no 95.5 94.3 2.216 2.349 0.133 7 2 yes 1.302 1 2
1 63 LYS QE 61 no 72.7 49.3 0.962 1.954 0.991 10 5 yes 2.583 14 33
1 63 LYS QG 32 no 95.5 90.3 1.738 1.925 0.187 14 5 yes 1.661 2 2
1 64 GLY QA 114 no 100.0 100.0 0.100 0.100 0.000 3 0 no 0.433 0 0
1 66 GLU QB 55 no 100.0 95.8 6.923 7.228 0.306 10 1 yes 1.137 1 6
1 67 LEU QD 6 no 63.6 62.6 7.780 12.427 4.647 30 9 yes 2.724 37 70
1 68 VAL QG 9 no 100.0 86.5 10.955 12.670 1.715 20 3 yes 1.543 21 22
1 69 ILE QG 72 no 95.5 98.5 0.193 0.195 0.003 8 1 no 0.143 0 0
1 70 VAL QG 5 no 100.0 98.7 19.974 20.240 0.266 30 8 no 0.859 0 8
1 71 ARG QB 50 no 63.6 17.7 0.035 0.198 0.163 11 3 no 0.965 0 6
1 71 ARG QD 16 no 100.0 89.8 7.775 8.659 0.884 18 3 yes 1.526 9 17
1 71 ARG QG 71 no 72.7 21.5 0.480 2.233 1.753 8 1 yes 2.581 8 19
1 72 GLY QA 124 no 59.1 22.7 0.007 0.030 0.023 1 0 no 0.277 0 0
1 73 ILE QG 58 no 54.5 100.0 0.036 0.036 0.000 10 2 no 0.000 0 0
1 74 GLY QA 113 no 54.5 25.1 0.209 0.834 0.625 3 0 yes 1.797 5 22
1 75 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 ARG QB 98 no 54.5 14.8 0.280 1.891 1.611 5 0 yes 1.893 10 15
1 76 ARG QG 112 no 45.5 0.9 0.063 7.207 7.144 3 0 yes 3.306 21 22
1 78 ILE QG 47 no 68.2 75.4 0.493 0.654 0.161 11 0 yes 1.239 6 12
1 81 PHE QB 13 no 72.7 61.4 0.789 1.285 0.496 19 3 yes 1.287 14 29
1 82 GLU QB 46 no 100.0 79.3 0.902 1.138 0.236 11 0 no 0.699 0 9
1 82 GLU QG 45 yes 100.0 95.4 0.708 0.742 0.034 11 0 no 0.201 0 0
1 84 MET QG 20 yes 100.0 88.3 0.394 0.446 0.052 16 2 no 0.565 0 1
1 85 GLY QA 106 no 100.0 92.4 0.374 0.405 0.031 4 0 no 0.435 0 0
1 86 VAL QG 1 no 100.0 46.2 13.607 29.458 15.851 34 5 yes 2.460 118 132
1 87 LYS QE 77 no 63.6 6.3 0.077 1.224 1.148 8 3 yes 1.007 2 6
1 87 LYS QG 39 no 63.6 30.2 0.326 1.081 0.755 12 3 no 0.400 0 0
1 89 ILE QG 85 no 100.0 93.6 1.243 1.328 0.085 7 2 no 0.004 0 0
1 90 LYS QB 31 no 50.0 74.1 0.337 0.454 0.118 14 5 no 0.587 0 1
1 90 LYS QD 118 no 31.8 14.1 0.088 0.619 0.531 2 0 yes 1.438 5 13
1 90 LYS QE 66 no 50.0 59.1 0.031 0.052 0.021 9 3 no 0.216 0 0
1 91 GLY QA 109 no 59.1 69.8 1.192 1.709 0.517 4 2 yes 1.061 1 12
1 94 GLY QA 90 yes 100.0 97.2 0.506 0.521 0.015 6 0 no 0.149 0 0
1 96 VAL QG 24 no 100.0 97.3 11.238 11.555 0.317 15 1 no 0.575 0 6
1 97 GLU QG 44 yes 100.0 86.9 4.707 5.416 0.709 11 0 yes 1.700 6 13
1 99 VAL QG 18 no 100.0 91.3 2.313 2.533 0.221 17 1 no 0.715 0 3
1 100 VAL QG 43 no 100.0 99.9 12.557 12.567 0.010 11 0 no 0.153 0 0
1 101 ASN QB 89 yes 86.4 86.3 2.740 3.175 0.435 6 0 yes 0.758 0 18
1 102 GLN QB 12 no 100.0 71.7 5.971 8.324 2.352 20 6 no 0.592 0 10
1 102 GLN QG 70 no 81.8 70.8 1.414 1.998 0.584 8 1 yes 0.809 0 13
1 103 TYR QB 14 yes 100.0 94.1 5.413 5.750 0.337 19 5 no 0.835 0 2
1 104 LEU QB 40 no 100.0 73.9 7.669 10.374 2.706 12 4 yes 3.121 16 21
1 104 LEU QD 10 no 54.5 55.0 7.289 13.257 5.968 20 4 yes 2.079 39 86
1 105 SER QB 97 no 95.5 79.9 0.016 0.021 0.004 5 0 no 0.174 0 0
1 106 GLY QA 111 yes 100.0 86.2 0.296 0.343 0.047 3 0 no 0.337 0 0
1 107 GLN QB 69 yes 100.0 99.8 4.707 4.715 0.008 8 1 no 0.252 0 0
1 107 GLN QG 94 no 27.3 27.0 0.073 0.272 0.198 6 1 no 0.537 0 1
1 108 LEU QB 23 yes 100.0 98.4 2.911 2.957 0.046 16 6 no 0.524 0 2
1 108 LEU QD 3 no 72.7 18.9 2.507 13.264 10.757 31 9 yes 2.687 58 104
1 109 LYS QB 80 no 31.8 30.7 0.030 0.097 0.068 7 0 no 0.467 0 0
1 111 SER QB 88 no 50.0 0.5 0.007 1.362 1.355 6 0 yes 1.788 14 18
1 112 ASP QB 105 no 72.7 58.9 0.016 0.027 0.011 4 0 no 0.353 0 0
1 114 GLU QB 96 no 54.5 36.0 0.008 0.022 0.014 5 0 no 0.385 0 0
1 115 VAL QG 87 no 68.2 21.0 0.305 1.454 1.148 6 0 yes 2.328 12 20
stop_
save_