Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548135 | 2lj0 RC | 17912 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lj0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 37.8
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 17.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 52.157
_Stereo_assign_list.Total_e_high_states 357.823
_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 3 SER QB 97 no 46.7 51.2 0.011 0.021 0.010 3 0 no 0.219 0 0
1 4 GLN QB 71 yes 80.0 75.3 1.156 1.536 0.379 6 0 yes 1.402 3 3
1 4 GLN QG 96 no 60.0 9.1 0.088 0.963 0.875 3 0 yes 1.606 5 6
1 5 ASP QB 95 no 53.3 9.2 0.002 0.020 0.018 3 0 no 0.307 0 0
1 6 LEU QB 55 yes 100.0 99.5 1.182 1.188 0.006 8 1 no 0.127 0 0
1 6 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 7 PHE QB 29 yes 100.0 97.6 2.413 2.471 0.058 12 4 no 0.371 0 0
1 7 PHE QD 104 no 100.0 100.0 0.015 0.015 0.000 2 1 no 0.445 0 0
1 7 PHE QE 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 SER QB 19 no 53.3 28.9 0.488 1.690 1.202 15 6 yes 1.647 7 18
1 9 TYR QB 6 yes 100.0 99.4 2.243 2.258 0.015 22 9 no 0.068 0 0
1 9 TYR QD 25 yes 100.0 100.0 23.013 23.022 0.009 13 5 no 0.737 0 5
1 9 TYR QE 82 yes 100.0 100.0 16.871 16.872 0.001 5 4 no 0.089 0 0
1 10 GLN QB 58 no 46.7 76.4 0.281 0.368 0.087 8 3 no 0.547 0 1
1 10 GLN QE 103 no 100.0 11.3 0.003 0.025 0.023 2 0 no 0.364 0 0
1 10 GLN QG 40 yes 80.0 80.5 1.389 1.725 0.337 10 2 no 0.746 0 11
1 12 LEU QB 24 yes 100.0 37.3 2.538 6.814 4.276 13 4 yes 2.276 18 18
1 12 LEU QD 10 no 100.0 87.2 13.185 15.117 1.933 19 7 yes 2.045 9 10
1 13 TYR QB 43 yes 86.7 85.0 1.096 1.290 0.194 10 4 yes 1.194 2 2
1 13 TYR QD 66 no 40.0 9.1 0.710 7.837 7.128 7 5 yes 1.746 26 35
1 13 TYR QE 107 no 80.0 32.3 0.000 0.001 0.001 2 2 no 0.000 0 0
1 14 SER QB 85 yes 80.0 73.2 0.266 0.363 0.097 4 0 no 0.747 0 3
1 15 TYR QB 13 no 80.0 71.0 0.142 0.200 0.058 17 9 no 0.266 0 0
1 15 TYR QD 76 yes 100.0 99.3 0.864 0.870 0.006 6 2 no 0.119 0 0
1 15 TYR QE 98 yes 100.0 100.0 1.500 1.500 0.000 3 1 no 0.000 0 0
1 16 ILE QG 79 yes 100.0 100.0 0.704 0.704 0.000 5 0 no 0.000 0 0
1 17 PRO QB 61 yes 100.0 99.9 1.002 1.003 0.001 8 4 no 0.045 0 0
1 17 PRO QD 7 yes 100.0 48.9 0.839 1.715 0.876 22 12 no 0.037 0 0
1 17 PRO QG 27 no 100.0 100.0 0.698 0.698 0.000 13 7 no 0.000 0 0
1 18 GLN QB 70 yes 100.0 100.0 0.556 0.556 0.000 6 0 no 0.009 0 0
1 18 GLN QG 69 no 60.0 61.8 1.286 2.082 0.796 6 0 yes 1.783 9 17
1 19 ASN QB 39 yes 93.3 92.5 1.773 1.918 0.145 10 0 no 0.915 0 3
1 19 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ASP QB 94 no 100.0 100.0 0.085 0.085 0.000 3 0 no 0.429 0 0
1 21 ASP QB 68 no 66.7 47.1 0.258 0.548 0.290 6 0 yes 0.995 0 10
1 22 GLU QB 54 no 100.0 97.5 0.099 0.102 0.003 8 0 no 0.127 0 0
1 22 GLU QG 84 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 23 LEU QB 21 yes 100.0 99.7 0.794 0.796 0.002 15 8 no 0.081 0 0
1 23 LEU QD 8 no 100.0 90.6 11.208 12.373 1.164 20 8 no 0.138 0 0
1 24 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 15 yes 100.0 98.9 2.581 2.609 0.028 16 6 no 0.237 0 0
1 25 LEU QB 12 no 93.3 95.6 0.075 0.078 0.003 17 8 no 0.422 0 0
1 25 LEU QD 2 no 100.0 90.5 28.353 31.345 2.992 26 17 no 0.060 0 0
1 26 ARG QB 42 no 100.0 78.2 0.570 0.729 0.159 10 4 no 0.573 0 2
1 26 ARG QD 52 no 100.0 83.0 0.521 0.628 0.107 9 8 no 0.573 0 2
1 26 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 ASP QB 45 yes 100.0 99.4 0.588 0.592 0.004 9 0 no 0.103 0 0
1 28 GLY QA 87 no 100.0 100.0 0.594 0.594 0.000 4 1 no 0.000 0 0
1 29 ASP QB 53 yes 100.0 100.0 0.237 0.237 0.000 8 0 no 0.000 0 0
1 30 ILE QG 32 yes 100.0 98.8 1.202 1.216 0.014 11 0 no 0.151 0 0
1 31 VAL QG 11 no 100.0 100.0 7.660 7.661 0.001 17 1 no 0.117 0 0
1 32 ASP QB 73 no 46.7 19.1 0.362 1.897 1.535 6 1 yes 1.132 5 22
1 33 VAL QG 1 no 100.0 96.7 31.465 32.537 1.072 26 11 no 0.371 0 0
1 34 MET QB 57 no 100.0 95.8 1.819 1.898 0.079 8 3 no 0.405 0 0
1 34 MET QG 48 no 53.3 37.7 0.124 0.329 0.205 9 5 no 0.835 0 2
1 35 GLU QB 75 yes 93.3 96.9 0.927 0.957 0.030 6 2 no 0.245 0 0
1 35 GLU QG 86 no 53.3 19.7 0.218 1.106 0.888 4 1 yes 1.667 8 8
1 36 LYS QB 62 no 100.0 99.9 0.136 0.136 0.000 8 5 no 0.035 0 0
1 36 LYS QD 65 no 60.0 30.9 0.247 0.799 0.552 7 5 yes 1.268 5 14
1 36 LYS QE 100 no 73.3 52.3 0.004 0.008 0.004 3 3 no 0.204 0 0
1 36 LYS QG 26 no 93.3 97.6 0.819 0.838 0.020 13 6 no 0.362 0 0
1 37 CYS QB 38 yes 93.3 85.7 1.503 1.754 0.251 10 0 yes 1.676 1 2
1 38 ASP QB 93 no 80.0 41.4 0.005 0.012 0.007 3 0 no 0.190 0 0
1 39 ASP QB 78 no 26.7 16.0 0.039 0.245 0.206 5 0 no 0.975 0 4
1 40 GLY QA 101 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 41 TRP QB 37 no 80.0 97.6 0.059 0.060 0.001 10 0 no 0.097 0 0
1 42 PHE QB 34 no 100.0 99.1 1.396 1.409 0.013 11 5 no 0.147 0 0
1 42 PHE QD 56 no 100.0 99.3 19.760 19.903 0.142 8 3 no 0.734 0 3
1 42 PHE QE 106 no 100.0 89.0 4.406 4.951 0.545 2 2 no 0.000 0 0
1 43 VAL QG 4 no 100.0 89.1 12.165 13.655 1.490 24 7 no 0.012 0 0
1 44 GLY QA 30 no 80.0 74.7 2.617 3.504 0.887 12 6 yes 1.085 5 16
1 46 SER QB 3 yes 100.0 99.4 3.873 3.895 0.022 24 2 no 0.183 0 0
1 47 ARG QB 64 no 93.3 92.1 0.095 0.103 0.008 7 2 no 0.319 0 0
1 47 ARG QD 28 no 100.0 98.7 0.272 0.276 0.004 12 4 no 0.077 0 0
1 47 ARG QG 90 no 100.0 99.9 0.273 0.273 0.000 4 2 no 0.024 0 0
1 48 ARG QB 33 no 93.3 53.5 0.651 1.216 0.566 11 3 yes 1.368 2 11
1 48 ARG QD 51 no 26.7 2.5 0.015 0.571 0.557 9 7 no 0.930 0 1
1 48 ARG QG 60 no 93.3 63.1 0.396 0.628 0.232 8 4 yes 1.300 1 2
1 50 LYS QB 35 no 100.0 64.7 0.056 0.086 0.030 11 6 no 0.000 0 0
1 50 LYS QD 44 yes 100.0 100.0 2.148 2.148 0.000 10 5 no 0.515 0 1
1 50 LYS QE 81 yes 93.3 89.1 2.043 2.292 0.249 5 3 yes 1.587 1 3
1 50 LYS QG 20 yes 100.0 79.6 2.336 2.934 0.598 15 8 no 0.040 0 0
1 51 GLN QB 18 no 100.0 100.0 4.067 4.069 0.002 15 4 no 0.098 0 0
1 51 GLN QG 14 yes 100.0 99.9 1.786 1.789 0.003 16 4 no 0.076 0 0
1 52 PHE QB 22 yes 100.0 100.0 1.516 1.516 0.000 14 2 no 0.065 0 0
1 52 PHE QD 41 yes 100.0 100.0 23.960 23.961 0.000 10 4 no 0.029 0 0
1 53 GLY QA 72 yes 100.0 99.8 0.458 0.459 0.001 6 1 no 0.123 0 0
1 55 PHE QB 9 yes 100.0 77.8 2.732 3.510 0.779 20 12 no 0.081 0 0
1 55 PHE QD 50 no 100.0 100.0 15.667 15.670 0.003 9 6 no 0.078 0 0
1 56 PRO QB 23 yes 100.0 99.6 0.307 0.308 0.001 14 7 no 0.074 0 0
1 56 PRO QD 17 yes 100.0 51.3 0.227 0.443 0.216 16 11 no 0.078 0 0
1 56 PRO QG 31 yes 100.0 99.5 0.403 0.405 0.002 12 8 no 0.072 0 0
1 57 GLY QA 80 yes 80.0 10.7 1.268 11.821 10.553 5 3 no 0.737 0 5
1 58 ASN QB 83 yes 86.7 57.0 0.669 1.174 0.505 4 0 yes 1.943 2 2
1 59 TYR QB 16 yes 100.0 81.5 0.414 0.507 0.094 16 10 no 0.366 0 0
1 59 TYR QD 89 yes 100.0 88.3 0.690 0.781 0.092 4 2 no 0.366 0 0
1 59 TYR QE 91 yes 100.0 97.1 3.543 3.648 0.105 4 3 no 0.359 0 0
1 60 VAL QG 5 no 100.0 81.6 13.034 15.975 2.942 24 8 no 0.036 0 0
1 61 LYS QB 36 no 100.0 89.5 0.059 0.066 0.007 11 8 no 0.399 0 0
1 61 LYS QD 111 no 13.3 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 61 LYS QE 110 no 46.7 11.1 0.006 0.055 0.049 1 1 no 0.470 0 0
1 61 LYS QG 49 no 53.3 45.2 0.135 0.299 0.164 9 6 no 0.744 0 5
1 62 PRO QB 88 no 100.0 93.2 0.033 0.036 0.002 4 2 no 0.059 0 0
1 62 PRO QD 63 yes 100.0 99.6 1.042 1.046 0.004 8 6 no 0.200 0 0
1 62 PRO QG 67 no 100.0 99.4 0.608 0.612 0.003 7 6 no 0.200 0 0
1 63 LEU QB 47 no 100.0 69.6 3.481 4.997 1.517 9 4 no 0.106 0 0
1 63 LEU QD 59 no 100.0 97.1 7.726 7.957 0.231 8 4 no 0.547 0 1
1 64 TYR QB 46 no 60.0 8.4 0.037 0.439 0.402 9 4 no 0.759 0 9
1 64 TYR QD 99 no 53.3 26.1 0.305 1.169 0.863 3 2 yes 1.624 5 13
1 64 TYR QE 105 no 40.0 11.1 0.008 0.071 0.063 2 2 no 0.436 0 0
1 65 LEU QB 92 no 73.3 62.7 0.115 0.183 0.068 3 0 no 0.565 0 1
stop_
save_