Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391458 | 1pa4 RC | 5796 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pa4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 12.1
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 31.1
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 54.174
_Stereo_assign_list.Total_e_high_states 420.032
_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 6 LYS QB 86 no 56.3 60.1 0.235 0.391 0.156 6 0 yes 1.343 1 7
1 7 GLU QB 59 no 68.8 39.1 0.343 0.876 0.533 10 3 yes 1.377 4 7
1 7 GLU QG 67 no 87.5 36.0 0.420 1.166 0.746 9 3 yes 1.277 3 13
1 8 ARG QB 91 no 56.3 30.6 0.118 0.387 0.269 6 1 no 0.787 0 13
1 8 ARG QD 120 no 43.8 82.2 0.068 0.082 0.015 3 1 no 0.331 0 0
1 8 ARG QG 114 no 56.3 36.7 0.284 0.773 0.490 4 0 yes 1.246 4 9
1 9 LEU QB 23 no 87.5 89.0 3.305 3.714 0.409 17 6 yes 1.583 2 2
1 9 LEU QD 46 yes 100.0 100.0 0.712 0.712 0.000 12 4 no 0.000 0 0
1 10 GLU QB 39 no 100.0 98.8 1.324 1.340 0.016 12 0 no 0.300 0 0
1 10 GLU QG 105 no 68.8 61.3 0.325 0.531 0.206 5 0 yes 1.365 4 6
1 11 ASN QB 85 yes 87.5 91.7 0.633 0.691 0.058 6 0 no 0.629 0 2
1 12 ASP QB 16 yes 75.0 86.7 1.851 2.134 0.283 19 2 no 0.719 0 7
1 13 ILE QG 128 no 100.0 0.0 0.000 0.382 0.382 2 2 no 0.786 0 2
1 15 ARG QB 55 no 100.0 96.5 2.963 3.072 0.109 10 1 no 0.390 0 0
1 15 ARG QG 106 no 100.0 0.0 0.000 0.002 0.002 5 1 no 0.057 0 0
1 16 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 16 LEU QD 29 no 68.8 9.4 0.100 1.065 0.965 15 6 yes 1.098 2 25
1 17 ILE QG 41 yes 100.0 75.3 1.435 1.905 0.470 12 1 no 0.576 0 6
1 18 ASN QB 104 no 43.8 94.6 0.166 0.175 0.009 5 0 no 0.248 0 0
1 19 ARG QB 90 no 100.0 100.0 0.011 0.011 0.000 6 1 no 0.193 0 0
1 19 ARG QD 94 no 75.0 64.4 0.387 0.601 0.214 6 3 no 0.804 0 4
1 19 ARG QG 117 no 18.8 16.9 0.009 0.052 0.043 4 2 no 0.282 0 0
1 21 VAL QG 2 no 100.0 100.0 4.548 4.548 0.000 45 9 no 0.068 0 0
1 22 ILE QG 24 no 62.5 73.7 0.248 0.337 0.088 16 0 no 0.816 0 1
1 23 HIS QB 84 yes 81.3 49.8 0.252 0.506 0.254 6 0 yes 1.550 1 3
1 24 GLU QB 73 no 87.5 95.5 0.357 0.374 0.017 8 4 no 0.492 0 0
1 24 GLU QG 35 yes 81.3 60.0 0.840 1.400 0.560 13 4 no 0.870 0 8
1 25 ILE QG 8 no 100.0 99.0 2.191 2.214 0.023 26 8 no 0.289 0 0
1 28 GLU QB 77 no 68.8 56.4 0.160 0.283 0.123 7 1 no 0.633 0 4
1 28 GLU QG 54 yes 87.5 46.8 0.207 0.442 0.235 10 1 no 0.625 0 4
1 30 VAL QG 1 no 100.0 99.6 2.597 2.608 0.011 52 11 no 0.355 0 0
1 31 LYS QB 103 yes 93.8 49.2 0.175 0.355 0.180 5 0 no 0.952 0 5
1 31 LYS QG 131 no 68.8 91.6 0.176 0.192 0.016 1 0 no 0.509 0 1
1 33 GLY QA 40 no 93.8 94.5 1.089 1.152 0.063 12 1 no 0.563 0 2
1 34 HIS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 10 no 100.0 100.0 3.898 3.898 0.000 23 3 no 0.000 0 0
1 37 HIS QB 83 no 62.5 52.8 0.181 0.343 0.162 6 0 yes 1.065 2 2
1 38 VAL QG 50 no 68.8 65.9 0.399 0.606 0.206 11 1 no 0.634 0 5
1 39 LYS QB 37 no 56.3 75.6 0.273 0.361 0.088 13 7 no 0.853 0 2
1 39 LYS QD 127 yes 81.3 72.3 0.122 0.169 0.047 2 2 no 0.513 0 1
1 39 LYS QE 111 no 62.5 59.9 0.425 0.710 0.285 5 5 no 0.734 0 3
1 39 LYS QG 74 yes 75.0 84.9 0.328 0.386 0.058 8 7 no 0.468 0 0
1 40 LEU QB 48 no 43.8 82.1 0.396 0.482 0.086 12 6 no 0.734 0 2
1 40 LEU QD 20 no 100.0 98.7 4.763 4.825 0.062 18 8 no 0.094 0 0
1 41 SER QB 82 no 62.5 17.0 0.089 0.524 0.435 6 0 yes 1.252 3 13
1 42 ASP QB 124 no 100.0 96.6 0.440 0.455 0.015 2 0 no 0.433 0 0
1 43 ASP QB 38 no 81.3 88.6 0.467 0.527 0.060 12 0 no 0.669 0 2
1 44 LEU QB 15 no 50.0 82.3 0.142 0.172 0.030 20 8 no 0.573 0 1
1 44 LEU QD 36 no 93.8 76.7 1.505 1.962 0.457 13 5 yes 0.804 0 14
1 45 LEU QB 27 no 100.0 100.0 0.361 0.361 0.000 16 5 no 0.000 0 0
1 45 LEU QD 11 no 93.8 100.0 1.590 1.590 0.000 21 5 no 0.000 0 0
1 46 HIS QB 64 no 100.0 100.0 0.750 0.750 0.000 9 0 no 0.000 0 0
1 47 VAL QG 6 no 100.0 79.8 4.012 5.028 1.015 31 7 yes 1.281 4 20
1 49 VAL QG 19 no 100.0 83.8 0.958 1.144 0.185 18 4 no 0.634 0 4
1 50 TYR QB 113 no 100.0 100.0 1.078 1.078 0.000 4 0 no 0.000 0 0
1 50 TYR QD 34 no 100.0 100.0 54.113 54.124 0.011 13 4 no 0.161 0 0
1 50 TYR QE 28 no 100.0 100.0 73.408 73.414 0.006 16 10 no 0.107 0 0
1 51 LEU QB 60 no 100.0 93.3 2.865 3.070 0.206 10 4 no 0.876 0 5
1 51 LEU QD 3 no 100.0 99.5 13.209 13.280 0.071 37 14 no 0.852 0 1
1 52 ASP QB 30 no 75.0 70.6 0.977 1.384 0.407 14 0 yes 1.038 1 9
1 53 CYS QB 18 no 56.3 19.1 0.262 1.370 1.108 18 3 yes 1.623 6 14
1 54 TYR QB 47 yes 87.5 81.8 0.254 0.310 0.056 12 5 no 0.636 0 2
1 54 TYR QD 80 no 100.0 99.9 8.860 8.865 0.005 7 4 no 0.214 0 0
1 54 TYR QE 110 no 100.0 99.7 10.866 10.896 0.029 5 4 no 0.556 0 1
1 55 ASN QB 102 no 87.5 73.3 1.582 2.157 0.575 5 0 yes 1.286 1 12
1 56 ARG QB 70 no 43.8 44.7 0.431 0.964 0.533 8 1 yes 1.373 4 8
1 56 ARG QD 72 no 50.0 30.4 0.154 0.506 0.352 8 3 yes 1.411 2 6
1 56 ARG QG 78 no 62.5 22.5 0.131 0.581 0.450 7 2 yes 1.292 1 9
1 57 GLU QB 109 no 50.0 11.5 0.068 0.589 0.521 5 2 yes 0.695 0 16
1 57 GLU QG 65 no 81.3 33.3 0.383 1.150 0.767 9 2 yes 1.519 4 13
1 58 GLN QB 43 no 31.3 65.2 0.035 0.054 0.019 12 2 no 0.375 0 0
1 58 GLN QG 93 no 56.3 61.0 0.068 0.111 0.043 6 2 no 0.891 0 2
1 59 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 ASP QB 101 no 68.8 25.7 0.086 0.333 0.247 5 0 no 0.843 0 5
1 61 ARG QB 76 yes 100.0 87.6 0.162 0.185 0.023 7 1 no 0.263 0 0
1 61 ARG QD 100 no 37.5 3.7 0.052 1.429 1.377 5 0 yes 1.090 5 29
1 61 ARG QG 63 no 81.3 90.8 0.223 0.246 0.023 9 0 no 0.570 0 1
1 62 VAL QG 4 no 100.0 83.4 9.772 11.714 1.942 34 7 yes 2.578 6 6
1 63 VAL QG 13 no 100.0 95.4 1.349 1.414 0.065 20 4 no 0.868 0 1
1 64 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 66 PHE QB 89 yes 100.0 100.0 0.441 0.441 0.000 6 1 no 0.000 0 0
1 66 PHE QD 22 no 81.3 78.4 24.940 31.809 6.868 17 6 yes 2.607 27 31
1 66 PHE QE 61 no 81.3 77.0 18.585 24.134 5.549 10 6 yes 3.172 10 13
1 67 ASN QB 49 no 56.3 66.5 0.902 1.356 0.455 11 1 yes 1.080 2 10
1 68 GLN QB 33 no 56.3 83.8 0.230 0.275 0.045 13 4 no 0.629 0 1
1 68 GLN QG 51 no 56.3 50.7 0.273 0.539 0.266 11 3 yes 0.798 0 17
1 70 LYS QB 123 no 87.5 90.0 0.092 0.102 0.010 2 0 no 0.620 0 4
1 71 GLY QA 79 no 93.8 28.9 1.216 4.208 2.992 7 3 no 0.912 0 5
1 72 VAL QG 5 no 100.0 99.1 4.121 4.158 0.036 33 9 no 0.495 0 0
1 73 PHE QB 88 no 100.0 100.0 0.029 0.029 0.000 6 1 no 0.187 0 0
1 73 PHE QD 116 no 100.0 100.0 2.374 2.374 0.000 4 1 no 0.000 0 0
1 73 PHE QE 14 no 100.0 99.9 39.956 40.010 0.054 20 8 yes 0.873 0 11
1 74 SER QB 98 no 56.3 74.1 0.247 0.333 0.086 5 0 no 0.640 0 3
1 75 ARG QB 26 no 100.0 95.4 0.726 0.761 0.035 16 4 no 0.202 0 0
1 75 ARG QD 108 no 68.8 37.7 0.281 0.744 0.463 5 2 yes 1.283 3 8
1 75 ARG QG 45 no 56.3 2.0 0.082 4.074 3.992 12 4 yes 2.248 18 50
1 76 VAL QG 17 no 100.0 100.0 2.687 2.687 0.000 18 1 no 0.000 0 0
1 77 LEU QB 53 no 100.0 100.0 2.565 2.565 0.000 11 4 no 0.025 0 0
1 77 LEU QD 7 no 100.0 100.0 5.226 5.226 0.000 28 8 no 0.000 0 0
1 79 HIS QB 62 yes 100.0 100.0 0.187 0.187 0.000 9 0 no 0.000 0 0
1 80 ASN QB 44 no 87.5 63.9 5.675 8.875 3.200 12 4 yes 1.884 19 43
1 81 LEU QB 56 yes 75.0 46.6 1.310 2.812 1.503 10 2 yes 1.840 8 19
1 81 LEU QD 52 no 43.8 36.3 1.980 5.461 3.481 11 4 yes 1.661 10 46
1 82 TYR QB 112 no 31.3 30.0 0.021 0.069 0.048 4 0 no 0.559 0 1
1 82 TYR QD 122 no 56.3 69.4 1.324 1.907 0.583 2 0 yes 2.019 3 4
1 83 LEU QB 58 no 50.0 77.3 0.145 0.188 0.043 10 3 no 0.680 0 6
1 83 LEU QD 12 no 93.8 99.6 4.832 4.852 0.020 21 6 no 0.561 0 1
1 85 LYS QB 42 no 43.8 26.4 0.197 0.745 0.548 12 2 yes 1.050 2 10
1 85 LYS QD 87 no 50.0 15.2 0.106 0.694 0.588 6 1 yes 1.435 6 11
1 85 LYS QG 92 no 62.5 58.7 0.696 1.187 0.491 6 2 yes 1.063 5 9
1 87 VAL QG 31 no 50.0 97.8 0.542 0.554 0.012 14 1 no 0.000 0 0
1 88 GLN QB 57 no 50.0 15.2 0.118 0.774 0.656 10 3 yes 1.494 5 11
1 88 GLN QG 71 no 75.0 5.9 0.006 0.103 0.097 8 3 no 0.748 0 3
1 89 ILE QG 32 no 50.0 34.1 0.165 0.485 0.320 14 3 no 0.340 0 0
1 90 HIS QB 97 no 68.8 93.7 0.348 0.371 0.023 5 0 no 0.528 0 1
1 91 PHE QB 81 no 31.3 7.3 0.007 0.092 0.085 6 0 no 0.330 0 0
1 91 PHE QD 69 no 100.0 100.0 11.306 11.306 0.000 8 1 no 0.043 0 0
1 92 VAL QG 9 no 100.0 100.0 0.987 0.987 0.000 25 7 no 0.000 0 0
1 93 LYS QB 75 no 31.3 23.7 0.084 0.352 0.269 7 1 no 0.773 0 8
1 93 LYS QD 129 no 87.5 16.8 0.021 0.126 0.105 1 0 no 0.764 0 3
1 93 LYS QE 132 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.103 0 0
1 93 LYS QG 96 no 81.3 47.9 1.104 2.305 1.201 5 0 yes 1.697 7 24
1 94 ASP QB 68 no 43.8 46.2 0.061 0.133 0.071 8 0 yes 1.056 1 1
1 95 LYS QB 107 no 31.3 28.9 0.029 0.101 0.072 5 2 no 0.019 0 0
1 95 LYS QD 95 no 50.0 37.3 0.312 0.838 0.526 6 5 yes 1.403 3 10
1 95 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 LYS QG 66 no 56.3 17.8 0.073 0.412 0.338 9 3 yes 0.823 0 11
1 97 ILE QG 21 no 43.8 100.0 0.068 0.068 0.000 17 0 no 0.000 0 0
1 98 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 ASN QB 121 yes 81.3 83.6 0.107 0.128 0.021 2 0 no 0.443 0 0
1 101 MET QB 115 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 101 MET QG 119 no 31.3 56.0 0.058 0.104 0.046 3 1 no 0.541 0 2
stop_
save_