Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564874 | 2m86 RC | 19230 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m86
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 160
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 23.173
_Stereo_assign_list.Total_e_high_states 224.190
_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 SER QB 52 no 90.0 63.4 0.572 0.903 0.331 4 2 yes 1.302 1 4
1 2 GLY QA 8 no 90.0 97.5 1.427 1.465 0.037 7 1 no 0.453 0 0
1 3 SER QB 30 no 60.0 75.6 1.363 1.803 0.440 5 3 yes 1.517 1 5
1 4 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QB 47 no 70.0 90.2 0.329 0.364 0.036 4 1 no 0.508 0 1
1 9 PRO QD 75 no 100.0 99.6 1.470 1.476 0.007 3 1 no 0.205 0 0
1 9 PRO QG 83 no 100.0 69.7 0.501 0.719 0.218 3 2 no 0.625 0 3
1 11 SER QB 100 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.187 0 0
1 12 PHE QB 56 no 60.0 90.4 0.506 0.559 0.054 4 3 no 0.511 0 1
1 12 PHE QD 160 no 90.0 98.5 7.110 7.215 0.105 1 1 no 0.801 0 1
1 14 GLU QB 51 no 90.0 81.9 0.691 0.844 0.153 4 2 no 0.625 0 2
1 15 TYR QB 21 no 90.0 99.0 1.253 1.265 0.013 6 2 no 0.332 0 0
1 16 TRP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 63 no 100.0 93.3 2.489 2.669 0.180 3 0 no 0.801 0 2
1 18 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QD 50 no 100.0 100.0 0.007 0.007 0.000 4 2 no 0.205 0 0
1 19 LEU QB 98 no 70.0 100.0 0.076 0.076 0.000 2 0 no 0.000 0 0
1 19 LEU QD 9 no 100.0 78.0 6.253 8.016 1.763 7 2 yes 3.240 4 4
1 20 SER QB 159 no 40.0 99.5 0.273 0.275 0.001 1 1 no 0.116 0 0
1 22 GLY QA 29 no 80.0 99.6 1.497 1.502 0.006 5 3 no 0.229 0 0
1 23 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 CYS QB 22 no 100.0 78.4 2.984 3.807 0.823 6 4 yes 2.038 3 4
1 26 PRO QB 96 no 80.0 100.0 0.025 0.025 0.000 2 0 no 0.000 0 0
1 26 PRO QD 74 no 100.0 100.0 1.091 1.091 0.000 3 1 no 0.044 0 0
1 27 LYS QE 38 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.258 0 0
1 27 LYS QG 118 no 60.0 35.0 0.264 0.754 0.490 2 2 yes 1.775 1 2
1 28 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 46 no 100.0 99.2 1.417 1.428 0.011 4 1 no 0.291 0 0
1 30 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ARG QB 158 no 40.0 100.0 0.333 0.333 0.000 1 1 no 0.000 0 0
1 32 CYS QB 25 no 20.0 100.0 0.224 0.224 0.000 5 2 no 0.000 0 0
1 33 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QG 62 no 60.0 88.4 0.275 0.311 0.036 3 0 no 0.556 0 1
1 34 ARG QB 37 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 34 ARG QD 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 34 ARG QG 35 no 40.0 99.4 0.283 0.285 0.002 4 0 no 0.119 0 0
1 35 ASP QB 82 no 70.0 74.2 0.884 1.192 0.308 3 2 no 0.993 0 3
1 37 ASP QB 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 CYS QB 58 no 100.0 95.6 0.299 0.313 0.014 4 4 no 0.272 0 0
1 39 PRO QB 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 PRO QD 18 no 100.0 99.7 0.222 0.223 0.001 6 1 no 0.062 0 0
1 39 PRO QG 140 no 100.0 100.0 0.053 0.053 0.000 1 0 no 0.565 0 1
1 40 GLY QA 73 no 100.0 100.0 2.176 2.176 0.000 3 1 no 0.044 0 0
1 42 CYS QB 28 no 60.0 99.4 0.755 0.759 0.005 5 3 no 0.213 0 0
1 43 ILE QG 34 no 100.0 95.8 0.058 0.061 0.003 4 0 no 0.356 0 0
1 44 CYS QB 17 no 100.0 100.0 0.003 0.003 0.000 6 1 no 0.166 0 0
1 45 ARG QB 61 no 90.0 100.0 0.170 0.170 0.000 3 0 no 0.000 0 0
1 45 ARG QD 20 no 70.0 97.2 0.959 0.987 0.028 6 2 no 0.529 0 1
1 45 ARG QG 45 no 90.0 76.5 0.318 0.416 0.098 4 1 no 0.757 0 1
1 46 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.022 0 0
1 49 TYR QD 60 yes 90.0 99.1 0.190 0.192 0.002 3 0 no 0.112 0 0
1 49 TYR QE 117 yes 100.0 100.0 0.465 0.465 0.000 2 2 no 0.000 0 0
1 50 CYS QB 55 no 100.0 98.5 1.611 1.635 0.024 4 3 no 0.291 0 0
1 51 GLY QA 49 no 90.0 82.6 1.367 1.655 0.288 4 2 no 0.000 0 0
2 31 LEU QB 16 no 100.0 99.5 2.797 2.811 0.014 6 0 no 0.375 0 0
2 31 LEU QD 92 no 90.0 97.9 0.594 0.606 0.013 2 0 no 0.355 0 0
2 32 VAL QG 7 no 100.0 100.0 9.232 9.232 0.000 8 7 no 0.000 0 0
2 33 ARG QB 138 no 50.0 100.0 0.292 0.292 0.000 1 0 no 0.000 0 0
2 33 ARG QG 59 no 100.0 100.0 1.771 1.772 0.001 3 0 no 0.071 0 0
2 34 PRO QB 12 no 100.0 100.0 3.847 3.848 0.001 7 4 no 0.074 0 0
2 34 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 35 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 35 LYS QD 137 no 70.0 98.9 0.361 0.365 0.004 1 0 no 0.202 0 0
2 36 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 36 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 37 LEU QB 14 no 100.0 100.0 1.091 1.092 0.000 7 6 no 0.047 0 0
2 37 LEU QD 116 no 80.0 93.8 0.264 0.282 0.017 2 2 no 0.417 0 0
2 38 LEU QB 32 no 100.0 99.9 2.752 2.755 0.003 5 4 no 0.125 0 0
2 38 LEU QD 13 no 100.0 100.0 1.741 1.741 0.000 7 5 no 0.000 0 0
2 39 LEU QB 70 no 100.0 100.0 1.790 1.790 0.000 3 1 no 0.016 0 0
2 39 LEU QD 111 no 100.0 100.0 1.060 1.060 0.000 2 1 no 0.038 0 0
2 40 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 40 LYS QG 155 no 10.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
2 41 LEU QB 43 no 100.0 100.0 0.209 0.209 0.000 4 1 no 0.000 0 0
2 41 LEU QD 4 no 100.0 96.5 2.992 3.100 0.109 9 5 no 0.601 0 2
2 42 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 LEU QD 10 no 100.0 100.0 1.366 1.366 0.000 7 3 no 0.000 0 0
2 43 LYS QB 135 no 100.0 100.0 0.041 0.041 0.000 1 0 no 0.642 0 1
2 43 LYS QD 134 no 70.0 82.1 0.347 0.423 0.076 1 0 no 0.818 0 1
2 43 LYS QG 90 no 70.0 86.6 1.551 1.792 0.240 2 0 yes 1.533 1 1
2 45 VAL QG 54 no 80.0 77.1 0.938 1.217 0.278 4 3 yes 1.341 1 2
2 49 LYS QB 89 no 100.0 100.0 0.034 0.034 0.000 2 0 no 0.381 0 0
2 49 LYS QG 133 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 52 TYR QB 31 no 30.0 100.0 0.001 0.001 0.000 5 4 no 0.000 0 0
2 52 TYR QD 110 yes 100.0 99.5 4.375 4.396 0.020 2 1 no 0.440 0 0
2 54 MET QB 53 no 100.0 99.9 0.430 0.431 0.000 4 3 no 0.068 0 0
2 55 LYS QB 42 no 100.0 93.2 2.800 3.005 0.205 4 1 no 0.895 0 3
2 55 LYS QE 154 no 40.0 96.6 0.044 0.046 0.002 1 1 no 0.125 0 0
2 55 LYS QG 132 no 10.0 99.1 0.010 0.010 0.000 1 0 no 0.031 0 0
2 56 GLU QB 27 no 100.0 71.3 2.900 4.066 1.166 5 3 yes 2.122 2 2
2 56 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 57 VAL QG 6 no 100.0 100.0 0.786 0.786 0.000 8 7 no 0.000 0 0
2 58 LEU QB 88 no 90.0 100.0 0.178 0.178 0.000 2 0 no 0.000 0 0
2 58 LEU QD 19 no 100.0 100.0 4.112 4.112 0.000 6 2 no 0.000 0 0
2 59 PHE QB 68 no 60.0 99.7 0.490 0.491 0.002 3 1 no 0.125 0 0
2 59 PHE QD 153 no 100.0 98.3 12.371 12.581 0.210 1 1 no 0.993 0 2
2 59 PHE QE 152 no 100.0 99.1 11.082 11.180 0.098 1 1 no 0.888 0 1
2 60 TYR QB 151 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 60 TYR QD 81 no 80.0 60.0 2.635 4.389 1.754 3 2 yes 2.382 5 6
2 61 LEU QB 67 no 90.0 100.0 0.142 0.142 0.000 3 1 no 0.000 0 0
2 61 LEU QD 11 no 100.0 100.0 5.251 5.251 0.000 7 4 no 0.012 0 0
2 62 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 63 GLN QB 66 no 20.0 100.0 0.099 0.099 0.000 3 1 no 0.000 0 0
2 63 GLN QG 129 no 70.0 96.1 0.517 0.538 0.021 1 0 no 0.457 0 0
2 64 TYR QB 26 no 70.0 89.8 0.007 0.008 0.001 5 3 no 0.281 0 0
2 64 TYR QD 115 no 100.0 99.1 9.086 9.173 0.087 2 2 no 0.635 0 2
2 66 MET QB 41 no 60.0 90.0 0.947 1.051 0.105 4 1 yes 1.009 1 1
2 68 LYS QB 128 no 40.0 85.3 0.452 0.530 0.078 1 0 no 0.882 0 1
2 69 ARG QG 127 no 100.0 95.9 2.284 2.381 0.097 1 0 no 0.704 0 2
2 70 LEU QB 65 no 50.0 100.0 0.082 0.082 0.000 3 1 no 0.000 0 0
2 71 TYR QB 48 no 90.0 93.2 0.177 0.190 0.013 4 2 no 0.297 0 0
2 71 TYR QD 80 no 40.0 15.4 0.524 3.405 2.882 3 2 yes 3.125 7 9
2 72 ASP QB 23 no 100.0 82.2 0.390 0.475 0.085 5 0 no 0.637 0 1
2 74 LYS QB 150 no 90.0 83.0 0.060 0.073 0.012 1 1 no 0.853 0 1
2 75 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 GLN QG 149 no 50.0 91.7 0.804 0.877 0.073 1 1 no 0.853 0 1
2 76 GLN QB 24 no 90.0 69.4 3.026 4.361 1.335 5 2 yes 2.270 4 4
2 77 HIS QB 40 no 100.0 99.8 2.722 2.728 0.006 4 1 no 0.248 0 0
2 79 VAL QG 5 no 100.0 99.8 1.034 1.036 0.002 8 3 no 0.129 0 0
2 81 CYS QB 114 no 60.0 98.1 0.237 0.242 0.005 2 2 no 0.210 0 0
2 84 ASP QB 126 no 70.0 100.0 0.054 0.054 0.000 1 0 no 0.000 0 0
2 85 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 85 LEU QD 2 no 100.0 100.0 1.652 1.652 0.000 10 7 no 0.000 0 0
2 86 LEU QB 109 no 90.0 90.2 0.660 0.731 0.072 2 1 no 0.601 0 2
2 86 LEU QD 79 no 90.0 92.5 1.354 1.464 0.110 3 2 no 0.635 0 2
2 87 GLY QA 78 no 20.0 92.1 0.054 0.058 0.005 3 2 no 0.210 0 0
2 88 ASP QB 108 no 10.0 100.0 0.011 0.011 0.000 2 1 no 0.000 0 0
2 89 LEU QB 57 no 100.0 98.8 1.481 1.499 0.018 4 4 no 0.417 0 0
2 89 LEU QD 3 no 100.0 99.9 6.821 6.829 0.009 9 5 no 0.254 0 0
2 90 PHE QB 148 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 90 PHE QD 86 no 90.0 83.7 6.755 8.066 1.311 3 3 no 0.000 0 0
2 92 VAL QG 85 no 100.0 93.8 2.453 2.615 0.162 3 3 no 0.000 0 0
2 93 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 93 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 94 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 95 PHE QB 64 no 20.0 100.0 0.041 0.041 0.000 3 1 no 0.000 0 0
2 95 PHE QD 77 yes 80.0 75.0 4.449 5.933 1.484 3 2 yes 3.485 2 4
2 96 SER QB 107 no 80.0 96.1 0.258 0.268 0.011 2 1 no 0.324 0 0
2 97 VAL QG 76 no 90.0 100.0 0.264 0.264 0.000 3 2 no 0.000 0 0
2 99 GLU QB 113 no 50.0 72.4 0.209 0.289 0.080 2 2 no 0.603 0 2
2 99 GLU QG 147 no 30.0 95.3 0.215 0.226 0.011 1 1 no 0.324 0 0
2 100 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 101 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 102 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 102 LYS QD 146 no 30.0 41.2 0.056 0.136 0.080 1 1 no 0.603 0 2
2 102 LYS QE 15 no 90.0 0.0 0.000 0.089 0.089 6 0 no 0.392 0 0
2 102 LYS QG 121 no 90.0 88.3 1.228 1.391 0.163 1 0 yes 1.007 1 2
2 104 TYR QB 104 no 70.0 100.0 0.106 0.106 0.000 2 1 no 0.000 0 0
2 104 TYR QD 145 no 40.0 28.7 0.505 1.763 1.258 1 1 yes 2.782 3 4
2 106 MET QB 103 no 30.0 100.0 0.214 0.214 0.000 2 1 no 0.000 0 0
2 108 TYR QB 120 no 40.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
2 108 TYR QD 84 yes 100.0 100.0 8.154 8.154 0.000 3 3 no 0.000 0 0
2 109 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 110 ASN QB 102 no 100.0 100.0 1.318 1.319 0.001 2 1 no 0.069 0 0
2 111 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 111 LEU QD 1 no 100.0 78.4 13.846 17.664 3.818 10 6 no 0.000 0 0
2 113 VAL QG 112 no 100.0 100.0 1.435 1.435 0.000 2 2 no 0.000 0 0
stop_
save_