Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400933 | 1v86 RC | 10112 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v86
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 6.5
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.819
_Stereo_assign_list.Total_e_high_states 203.803
_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 15 LYS QB 74 yes 75.0 61.6 0.109 0.177 0.068 4 0 no 0.536 0 2
1 15 LYS QG 53 no 55.0 41.6 0.008 0.019 0.011 6 0 no 0.296 0 0
1 16 GLU QB 75 no 30.0 31.8 0.003 0.008 0.005 4 1 no 0.233 0 0
1 16 GLU QG 46 no 50.0 4.8 0.001 0.013 0.012 7 1 no 0.216 0 0
1 17 LEU QB 33 no 50.0 71.6 0.006 0.009 0.002 10 6 no 0.191 0 0
1 17 LEU QD 2 no 100.0 100.0 31.113 31.113 0.000 21 12 no 0.017 0 0
1 18 VAL QG 1 no 100.0 100.0 15.349 15.349 0.000 22 8 no 0.020 0 0
1 19 ASP QB 36 no 100.0 100.0 0.360 0.360 0.000 9 2 no 0.020 0 0
1 20 LEU QB 44 no 100.0 100.0 1.249 1.249 0.000 8 4 no 0.000 0 0
1 20 LEU QD 20 no 100.0 100.0 3.780 3.780 0.000 12 5 no 0.000 0 0
1 21 LYS QB 52 no 100.0 100.0 0.294 0.294 0.000 6 0 no 0.009 0 0
1 22 ILE QG 40 no 100.0 100.0 0.024 0.024 0.000 8 2 no 0.000 0 0
1 23 ILE QG 24 yes 95.0 98.9 1.373 1.389 0.016 11 0 no 0.511 0 1
1 24 TRP QB 12 no 100.0 100.0 0.382 0.382 0.000 14 3 no 0.012 0 0
1 25 ASN QB 67 no 5.0 65.2 0.002 0.002 0.001 5 1 no 0.116 0 0
1 25 ASN QD 87 no 90.0 44.3 0.005 0.012 0.007 2 1 no 0.379 0 0
1 26 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 HIS QB 6 no 100.0 99.7 0.414 0.416 0.001 17 3 no 0.137 0 0
1 30 ASP QB 78 no 50.0 64.8 0.037 0.058 0.020 3 0 no 0.488 0 0
1 31 VAL QG 9 no 100.0 100.0 7.288 7.290 0.002 16 6 no 0.050 0 0
1 32 LYS QB 29 no 100.0 98.8 1.668 1.689 0.021 10 4 no 0.191 0 0
1 32 LYS QG 35 no 100.0 100.0 0.092 0.092 0.000 9 1 no 0.569 0 3
1 33 VAL QG 22 no 100.0 95.0 4.146 4.363 0.217 12 6 no 0.896 0 9
1 34 PRO QB 56 yes 100.0 100.0 0.846 0.846 0.000 6 1 no 0.000 0 0
1 34 PRO QD 32 no 70.0 38.4 0.003 0.007 0.004 10 6 no 0.144 0 0
1 34 PRO QG 88 no 100.0 100.0 0.139 0.139 0.000 2 2 no 0.000 0 0
1 35 LEU QB 21 no 100.0 100.0 7.646 7.646 0.000 12 6 no 0.013 0 0
1 35 LEU QD 8 no 100.0 100.0 3.916 3.917 0.001 17 7 no 0.037 0 0
1 36 ASP QB 73 yes 75.0 64.8 0.501 0.773 0.272 4 0 yes 1.447 2 5
1 39 GLY QA 58 no 100.0 100.0 0.991 0.991 0.000 6 3 no 0.001 0 0
1 40 SER QB 66 no 100.0 100.0 0.020 0.020 0.000 5 1 no 0.233 0 0
1 41 GLU QB 26 no 100.0 100.0 1.757 1.757 0.000 10 0 no 0.001 0 0
1 41 GLU QG 65 no 100.0 100.0 0.258 0.258 0.000 5 0 no 0.000 0 0
1 42 LEU QB 23 no 100.0 100.0 6.848 6.849 0.000 12 7 no 0.053 0 0
1 42 LEU QD 10 no 100.0 100.0 12.731 12.731 0.000 16 9 no 0.016 0 0
1 43 LYS QB 39 no 90.0 99.4 2.650 2.667 0.017 8 2 no 0.425 0 0
1 43 LYS QD 79 no 60.0 27.7 0.235 0.846 0.611 3 2 yes 1.354 8 8
1 43 LYS QG 55 no 85.0 98.7 0.121 0.123 0.002 6 1 no 0.136 0 0
1 44 GLN QG 51 no 95.0 99.4 0.001 0.001 0.000 6 0 no 0.080 0 0
1 45 LYS QB 31 no 100.0 37.5 0.094 0.250 0.156 10 5 no 0.564 0 5
1 45 LYS QD 43 no 55.0 20.2 0.252 1.243 0.992 8 4 yes 1.265 9 23
1 45 LYS QG 72 no 100.0 97.7 0.005 0.005 0.000 4 0 no 0.021 0 0
1 46 ILE QG 38 no 100.0 99.8 0.447 0.448 0.001 9 4 no 0.053 0 0
1 47 HIS QB 15 no 100.0 99.8 1.426 1.429 0.002 13 6 no 0.104 0 0
1 49 ILE QG 45 no 100.0 100.0 0.329 0.329 0.000 7 0 no 0.023 0 0
1 51 GLY QA 91 no 100.0 100.0 0.977 0.977 0.000 1 0 no 0.000 0 0
1 52 LEU QB 59 no 100.0 100.0 0.099 0.099 0.000 6 4 no 0.000 0 0
1 52 LEU QD 5 no 100.0 99.8 4.602 4.613 0.011 18 11 no 0.135 0 0
1 53 PRO QB 69 no 90.0 46.2 0.009 0.020 0.011 5 2 no 0.235 0 0
1 53 PRO QD 70 no 100.0 99.8 1.410 1.413 0.003 5 3 no 0.239 0 0
1 54 PRO QB 90 no 100.0 99.9 0.687 0.688 0.000 1 0 no 0.061 0 0
1 54 PRO QD 42 no 100.0 99.8 1.077 1.079 0.002 8 4 no 0.183 0 0
1 54 PRO QG 86 no 100.0 99.9 0.885 0.886 0.001 2 1 no 0.048 0 0
1 56 MET QB 41 yes 95.0 98.8 2.378 2.407 0.029 8 4 no 0.720 0 1
1 56 MET QG 89 no 40.0 29.0 0.050 0.173 0.123 1 0 no 0.818 0 7
1 57 GLN QB 49 no 100.0 99.6 1.028 1.032 0.004 7 4 no 0.115 0 0
1 57 GLN QE 7 no 95.0 98.9 0.193 0.195 0.002 17 7 no 0.183 0 0
1 57 GLN QG 13 no 100.0 100.0 0.395 0.395 0.000 14 6 no 0.027 0 0
1 58 LYS QG 64 no 50.0 39.3 0.030 0.075 0.046 5 0 no 0.501 0 1
1 59 VAL QG 17 no 100.0 100.0 20.747 20.748 0.000 12 3 no 0.053 0 0
1 62 LYS QB 68 no 90.0 49.6 0.241 0.485 0.244 5 2 no 0.652 0 1
1 62 LYS QE 60 no 70.0 15.6 0.043 0.279 0.236 6 6 yes 1.129 1 6
1 62 LYS QG 37 no 75.0 49.4 0.070 0.141 0.071 9 4 no 0.778 0 2
1 63 GLY QA 71 no 75.0 100.0 0.020 0.020 0.000 4 0 no 0.003 0 0
1 64 LEU QB 48 no 100.0 99.5 0.053 0.053 0.000 7 3 no 0.204 0 0
1 64 LEU QD 25 no 100.0 99.8 0.000 0.000 0.000 11 3 no 0.022 0 0
1 65 VAL QG 4 no 100.0 100.0 19.205 19.206 0.001 18 7 no 0.058 0 0
1 66 PRO QB 50 no 100.0 100.0 0.434 0.434 0.000 6 0 no 0.005 0 0
1 66 PRO QD 28 no 100.0 99.9 1.133 1.135 0.001 10 4 no 0.058 0 0
1 67 GLU QB 57 no 100.0 100.0 2.726 2.727 0.001 6 2 no 0.046 0 0
1 67 GLU QG 54 no 90.0 99.8 0.569 0.570 0.001 6 1 no 0.046 0 0
1 68 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 19 no 100.0 99.9 1.903 1.906 0.003 12 5 no 0.171 0 0
1 71 LEU QB 16 no 100.0 99.5 0.005 0.005 0.000 13 8 no 0.149 0 0
1 71 LEU QD 14 no 100.0 100.0 4.491 4.491 0.000 13 5 no 0.030 0 0
1 72 ARG QB 30 no 100.0 100.0 2.638 2.638 0.000 10 5 no 0.013 0 0
1 72 ARG QD 85 no 55.0 33.9 0.074 0.219 0.145 2 1 no 0.745 0 6
1 72 ARG QG 47 no 100.0 100.0 4.413 4.413 0.000 7 2 no 0.047 0 0
1 73 GLU QB 18 no 80.0 20.7 0.001 0.003 0.003 12 4 no 0.171 0 0
1 74 ILE QG 27 no 100.0 99.2 0.028 0.028 0.000 10 3 no 0.186 0 0
1 75 LYS QB 77 no 85.0 100.0 0.470 0.470 0.000 3 0 no 0.000 0 0
1 75 LYS QG 63 no 30.0 20.9 0.021 0.101 0.080 5 0 no 0.957 0 1
1 76 VAL QG 3 no 100.0 100.0 11.138 11.144 0.006 18 7 no 0.149 0 0
1 81 LYS QB 62 no 100.0 100.0 0.647 0.648 0.000 5 0 no 0.040 0 0
1 81 LYS QG 82 no 40.0 89.0 0.220 0.247 0.027 2 0 no 0.582 0 1
1 82 ILE QG 61 no 100.0 100.0 0.221 0.221 0.000 5 0 no 0.000 0 0
1 84 VAL QG 11 no 100.0 100.0 4.536 4.536 0.000 15 5 no 0.005 0 0
1 85 VAL QG 34 no 35.0 0.5 0.005 1.097 1.092 9 1 yes 1.358 13 19
1 86 GLY QA 84 yes 90.0 40.5 0.157 0.388 0.231 2 1 no 0.889 0 2
1 87 SER QB 76 no 100.0 100.0 0.019 0.019 0.000 3 0 no 0.298 0 0
1 89 ILE QG 81 no 95.0 99.0 0.020 0.020 0.000 2 0 no 0.319 0 0
1 91 GLY QA 80 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_