Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548121 | 2lj1 RC | 17913 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lj1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 24.8
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 22.8
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 41.866
_Stereo_assign_list.Total_e_high_states 253.244
_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 96 no 86.7 40.3 0.011 0.028 0.016 3 0 no 0.464 0 0
1 4 GLN QB 82 no 73.3 44.6 0.001 0.002 0.001 4 0 no 0.074 0 0
1 4 GLN QG 95 no 60.0 42.4 0.311 0.734 0.422 3 0 yes 1.599 4 10
1 5 ASP QB 94 no 46.7 12.2 0.018 0.149 0.131 3 0 no 0.845 0 4
1 6 LEU QB 26 no 100.0 97.7 0.402 0.412 0.009 10 4 no 0.130 0 0
1 6 LEU QD 54 no 100.0 100.0 2.438 2.438 0.000 7 4 no 0.000 0 0
1 7 PHE QB 41 yes 80.0 64.1 0.211 0.329 0.118 8 2 no 0.708 0 3
1 7 PHE QD 99 yes 80.0 78.1 0.533 0.682 0.149 3 2 no 0.926 0 2
1 8 SER QB 18 yes 100.0 99.0 2.012 2.032 0.019 12 3 no 0.142 0 0
1 9 TYR QB 6 no 100.0 81.8 1.237 1.513 0.276 17 8 no 0.176 0 0
1 9 TYR QD 33 yes 100.0 99.9 19.383 19.404 0.021 9 3 no 0.176 0 0
1 10 GLN QB 58 yes 100.0 99.9 0.200 0.200 0.000 6 1 no 0.051 0 0
1 10 GLN QG 86 no 73.3 39.6 0.087 0.219 0.133 4 2 no 0.780 0 6
1 12 LEU QB 19 no 100.0 2.2 0.061 2.776 2.715 12 4 yes 2.600 16 16
1 12 LEU QD 12 no 100.0 71.9 8.791 12.235 3.444 13 5 yes 2.727 8 8
1 13 TYR QB 40 yes 93.3 84.2 0.603 0.716 0.113 8 2 no 0.797 0 1
1 13 TYR QD 70 no 46.7 25.6 2.244 8.773 6.529 6 5 yes 2.065 16 32
1 14 SER QB 74 no 40.0 30.3 0.222 0.733 0.511 5 0 yes 1.049 2 9
1 15 TYR QB 14 no 53.3 93.6 0.934 0.998 0.064 13 7 no 0.572 0 4
1 15 TYR QD 85 no 66.7 38.2 1.161 3.038 1.878 4 2 yes 2.289 10 10
1 16 ILE QG 47 no 100.0 98.9 0.265 0.268 0.003 7 0 no 0.086 0 0
1 17 PRO QB 55 no 100.0 97.8 0.075 0.077 0.002 7 5 no 0.051 0 0
1 17 PRO QD 5 no 100.0 95.5 4.456 4.668 0.212 17 8 no 0.128 0 0
1 17 PRO QG 9 no 93.3 9.3 0.026 0.275 0.250 14 8 no 0.541 0 6
1 18 GLN QB 65 no 100.0 99.8 1.413 1.416 0.003 6 2 no 0.088 0 0
1 18 GLN QG 51 yes 100.0 99.7 0.961 0.964 0.003 7 2 no 0.067 0 0
1 19 ASN QB 32 no 100.0 99.3 0.280 0.282 0.002 9 0 no 0.107 0 0
1 20 ASP QB 93 no 60.0 54.0 0.063 0.116 0.053 3 0 no 0.454 0 0
1 21 ASP QB 73 no 20.0 73.3 0.041 0.056 0.015 5 0 no 0.856 0 1
1 22 GLU QB 72 no 100.0 100.0 0.402 0.402 0.000 5 0 no 0.029 0 0
1 22 GLU QG 92 no 60.0 7.2 0.016 0.222 0.206 3 0 no 0.987 0 5
1 23 LEU QB 21 no 100.0 88.5 6.188 6.994 0.806 12 6 no 0.046 0 0
1 23 LEU QD 3 no 100.0 73.0 5.310 7.279 1.969 18 5 no 0.000 0 0
1 24 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLU QG 11 yes 100.0 97.9 0.493 0.504 0.011 13 3 no 0.128 0 0
1 25 LEU QB 4 no 100.0 69.4 1.919 2.767 0.848 18 7 yes 1.335 7 8
1 25 LEU QD 2 no 100.0 99.6 3.131 3.144 0.014 19 8 no 0.392 0 0
1 26 ARG QB 25 no 60.0 46.8 0.106 0.226 0.120 10 4 no 0.583 0 5
1 26 ARG QD 30 no 60.0 1.2 0.005 0.420 0.415 10 8 no 0.990 0 11
1 26 ARG QG 69 no 60.0 3.5 0.000 0.013 0.012 6 4 no 0.155 0 0
1 27 ASP QB 37 yes 86.7 78.9 0.334 0.423 0.089 8 0 no 0.580 0 2
1 28 GLY QA 64 no 100.0 71.1 0.558 0.784 0.226 6 2 no 0.780 0 6
1 29 ASP QB 63 no 93.3 98.6 0.458 0.465 0.007 6 2 no 0.201 0 0
1 30 ILE QG 31 no 100.0 99.5 1.099 1.104 0.005 9 0 no 0.077 0 0
1 31 VAL QG 50 no 100.0 100.0 6.525 6.525 0.000 7 2 no 0.000 0 0
1 32 ASP QB 81 no 66.7 64.5 1.390 2.156 0.766 4 0 yes 1.860 10 20
1 33 VAL QG 7 no 100.0 100.0 11.324 11.329 0.005 16 5 no 0.000 0 0
1 34 MET QB 67 yes 100.0 99.6 2.295 2.303 0.008 6 3 no 0.000 0 0
1 34 MET QG 53 yes 86.7 78.6 1.332 1.695 0.363 7 3 yes 1.013 1 8
1 35 GLU QB 76 no 60.0 55.7 0.061 0.109 0.048 5 2 no 0.448 0 0
1 35 GLU QG 97 no 40.0 72.7 0.325 0.447 0.122 3 1 no 0.667 0 2
1 36 LYS QB 44 yes 100.0 58.0 0.704 1.214 0.510 8 5 yes 1.030 1 7
1 36 LYS QD 78 no 73.3 97.5 0.439 0.451 0.011 5 5 no 0.588 0 7
1 36 LYS QE 45 no 66.7 22.8 0.011 0.046 0.036 8 8 no 0.054 0 0
1 36 LYS QG 22 no 93.3 86.0 0.294 0.342 0.048 12 9 no 0.245 0 0
1 37 CYS QB 17 yes 93.3 96.8 1.915 1.978 0.063 12 0 no 0.654 0 1
1 38 ASP QB 91 no 66.7 44.5 0.113 0.255 0.141 3 0 yes 0.747 0 10
1 39 ASP QB 90 no 80.0 71.4 0.026 0.036 0.010 3 0 no 0.228 0 0
1 40 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 TRP QB 46 no 73.3 45.1 0.057 0.127 0.069 7 0 no 0.454 0 0
1 42 PHE QB 20 yes 100.0 97.7 0.174 0.178 0.004 12 6 no 0.082 0 0
1 42 PHE QD 62 no 100.0 99.9 7.999 8.004 0.006 6 2 no 0.111 0 0
1 43 VAL QG 8 no 100.0 84.8 5.692 6.710 1.018 15 3 no 0.955 0 2
1 44 GLY QA 61 no 100.0 87.5 7.840 8.955 1.116 6 2 no 0.064 0 0
1 46 SER QB 36 no 73.3 89.5 0.325 0.363 0.038 8 0 no 0.441 0 0
1 47 ARG QB 84 yes 86.7 72.9 0.409 0.560 0.152 4 2 no 0.332 0 0
1 47 ARG QD 52 yes 86.7 52.6 1.280 2.436 1.156 7 3 yes 1.200 4 11
1 47 ARG QG 57 yes 80.0 86.5 2.311 2.671 0.360 6 1 yes 1.293 3 3
1 48 ARG QB 49 yes 86.7 69.6 1.208 1.736 0.528 7 2 yes 1.275 2 13
1 48 ARG QD 88 no 73.3 63.7 0.211 0.330 0.120 4 4 no 0.278 0 0
1 48 ARG QG 75 no 86.7 95.1 0.406 0.427 0.021 5 2 no 0.278 0 0
1 50 LYS QB 43 no 100.0 99.6 0.296 0.297 0.001 8 4 no 0.110 0 0
1 50 LYS QD 68 no 80.0 45.8 0.064 0.139 0.076 6 4 no 0.333 0 0
1 50 LYS QE 77 no 33.3 12.8 0.014 0.114 0.099 5 5 no 0.395 0 0
1 50 LYS QG 15 no 73.3 15.6 0.027 0.173 0.146 13 9 no 0.476 0 0
1 51 GLN QB 80 no 73.3 60.8 0.140 0.231 0.091 4 0 yes 0.615 0 10
1 51 GLN QG 100 no 66.7 67.3 0.454 0.674 0.221 2 0 yes 1.257 6 8
1 52 PHE QB 39 no 33.3 11.2 0.040 0.353 0.313 8 2 no 0.607 0 8
1 52 PHE QD 98 no 60.0 10.9 0.029 0.271 0.241 3 2 no 0.522 0 2
1 53 GLY QA 66 yes 100.0 99.6 2.256 2.264 0.008 6 3 no 0.104 0 0
1 55 PHE QB 29 yes 100.0 99.9 4.644 4.648 0.004 10 8 no 0.087 0 0
1 55 PHE QD 56 no 100.0 100.0 25.000 25.000 0.000 7 6 no 0.029 0 0
1 56 PRO QB 13 no 100.0 99.9 0.671 0.672 0.000 13 7 no 0.059 0 0
1 56 PRO QD 10 yes 100.0 44.3 1.504 3.391 1.888 14 12 no 0.087 0 0
1 56 PRO QG 24 yes 100.0 24.2 0.635 2.623 1.989 11 9 no 0.038 0 0
1 57 GLY QA 48 no 100.0 99.8 0.004 0.004 0.000 7 2 no 0.212 0 0
1 58 ASN QB 79 no 20.0 23.1 0.000 0.001 0.001 4 0 no 0.063 0 0
1 59 TYR QB 38 yes 100.0 97.2 0.770 0.793 0.022 8 2 no 0.408 0 0
1 59 TYR QD 60 no 86.7 85.6 6.246 7.293 1.047 6 2 yes 2.221 5 6
1 60 VAL QG 1 no 100.0 95.2 14.364 15.087 0.723 19 7 no 0.000 0 0
1 61 LYS QB 34 no 73.3 51.3 0.544 1.059 0.516 9 5 yes 1.244 10 11
1 61 LYS QD 87 yes 93.3 89.2 0.188 0.210 0.023 4 4 no 0.000 0 0
1 61 LYS QE 71 no 73.3 70.2 2.469 3.516 1.047 6 6 yes 1.681 6 17
1 61 LYS QG 35 no 73.3 36.1 0.241 0.668 0.427 9 6 yes 0.625 0 16
1 62 PRO QB 28 no 100.0 100.0 0.154 0.154 0.000 10 6 no 0.000 0 0
1 62 PRO QD 23 no 100.0 81.5 10.044 12.320 2.276 11 9 yes 1.790 17 19
1 62 PRO QG 16 yes 100.0 54.6 2.073 3.794 1.721 13 10 yes 1.589 9 18
1 63 LEU QB 42 no 100.0 99.7 1.193 1.196 0.003 8 3 no 0.135 0 0
1 63 LEU QD 27 no 100.0 100.0 12.603 12.604 0.001 10 5 no 0.051 0 0
1 64 TYR QB 59 no 73.3 53.9 0.193 0.359 0.166 6 2 yes 0.621 0 11
1 64 TYR QD 83 no 100.0 83.5 1.397 1.672 0.275 4 2 no 0.222 0 0
stop_
save_