Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642254 | 6prj RC | 30635 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6prj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.994
_Stereo_assign_list.Total_e_high_states 454.372
_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 5 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 LEU QD 16 no 100.0 100.0 6.313 6.315 0.002 21 10 no 0.145 0 0
1 6 PHE QB 88 no 100.0 100.0 0.098 0.098 0.000 3 2 no 0.024 0 0
1 6 PHE QD 70 no 100.0 98.2 2.427 2.471 0.044 6 4 no 0.423 0 0
1 6 PHE QE 87 no 100.0 100.0 4.188 4.189 0.002 3 2 no 0.119 0 0
1 7 TYR QB 33 no 100.0 99.0 3.339 3.372 0.033 13 6 no 0.325 0 0
1 7 TYR QD 11 no 100.0 100.0 51.657 51.661 0.004 23 12 no 0.161 0 0
1 7 TYR QE 44 no 100.0 100.0 17.114 17.119 0.005 11 7 no 0.205 0 0
1 10 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLY QA 83 no 100.0 99.4 2.693 2.709 0.015 4 3 no 0.238 0 0
1 24 GLN QB 74 no 100.0 99.6 1.697 1.704 0.006 5 3 no 0.188 0 0
1 24 GLN QG 40 no 100.0 100.0 0.790 0.790 0.000 11 4 no 0.006 0 0
1 26 LEU QB 64 no 100.0 96.6 0.654 0.677 0.023 7 5 no 0.210 0 0
1 26 LEU QD 12 no 100.0 99.9 13.705 13.713 0.007 22 14 no 0.158 0 0
1 27 TYR QB 63 no 100.0 99.7 2.395 2.402 0.007 7 4 no 0.158 0 0
1 27 TYR QD 43 no 100.0 99.9 17.079 17.102 0.023 11 6 no 0.193 0 0
1 27 TYR QE 80 no 100.0 100.0 16.728 16.730 0.002 4 2 no 0.096 0 0
1 30 LEU QB 32 no 100.0 97.7 1.604 1.641 0.037 13 6 no 0.270 0 0
1 30 LEU QD 1 no 100.0 99.6 15.228 15.296 0.068 55 22 no 0.335 0 0
1 31 ASP QB 38 no 100.0 100.0 1.341 1.342 0.001 12 2 no 0.070 0 0
1 32 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 33 PRO QB 17 no 100.0 99.9 2.221 2.224 0.003 20 5 no 0.101 0 0
1 33 PRO QD 14 no 100.0 100.0 2.129 2.130 0.001 21 7 no 0.073 0 0
1 33 PRO QG 86 no 100.0 98.5 1.173 1.191 0.018 3 0 no 0.177 0 0
1 35 PRO QB 51 no 100.0 98.5 1.186 1.204 0.018 9 2 no 0.210 0 0
1 35 PRO QD 31 no 100.0 100.0 5.735 5.738 0.003 14 4 no 0.081 0 0
1 36 ILE QG 54 no 100.0 100.0 4.103 4.103 0.000 9 4 no 0.018 0 0
1 38 VAL QG 56 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.166 0 0
1 39 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 40 GLY QA 25 no 100.0 100.0 0.606 0.606 0.000 16 6 no 0.000 0 0
1 41 GLY QA 30 no 100.0 100.0 2.349 2.350 0.001 14 2 no 0.083 0 0
1 42 LYS QB 36 no 100.0 100.0 1.593 1.593 0.000 12 0 no 0.026 0 0
1 42 LYS QD 50 no 100.0 99.9 0.255 0.255 0.000 9 0 no 0.035 0 0
1 42 LYS QG 27 no 100.0 100.0 1.395 1.395 0.000 15 0 no 0.052 0 0
1 43 VAL QG 8 no 100.0 99.6 15.642 15.710 0.069 39 10 no 0.271 0 0
1 48 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LEU QD 21 no 100.0 99.9 3.829 3.831 0.002 18 11 no 0.109 0 0
1 49 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QB 49 no 100.0 99.8 0.873 0.875 0.001 9 0 no 0.127 0 0
1 51 PRO QG 91 no 95.0 99.9 0.797 0.798 0.001 2 0 no 0.090 0 0
1 52 VAL QG 6 no 100.0 99.8 20.044 20.090 0.046 41 10 no 0.313 0 0
1 53 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 26 no 100.0 0.0 0.000 0.006 0.006 16 10 no 0.179 0 0
1 56 VAL QG 20 no 100.0 0.0 0.000 0.005 0.005 18 8 no 0.141 0 0
1 57 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.024 0 0
1 57 PRO QD 35 no 100.0 100.0 0.538 0.538 0.000 13 8 no 0.009 0 0
1 57 PRO QG 42 no 100.0 99.5 1.368 1.375 0.007 11 5 no 0.181 0 0
1 58 PRO QB 61 no 95.0 85.6 0.080 0.094 0.014 7 2 no 0.197 0 0
1 58 PRO QD 55 no 100.0 99.7 0.466 0.468 0.001 9 7 no 0.106 0 0
1 58 PRO QG 93 no 95.0 99.3 0.286 0.288 0.002 2 1 no 0.146 0 0
1 59 ARG QB 41 no 100.0 99.8 0.326 0.327 0.001 11 5 no 0.111 0 0
1 59 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 ARG QG 53 no 100.0 99.6 4.154 4.172 0.018 9 3 no 0.197 0 0
1 61 GLN QB 46 no 100.0 100.0 2.160 2.161 0.001 10 2 no 0.082 0 0
1 61 GLN QG 58 no 100.0 99.9 3.982 3.986 0.004 8 2 no 0.119 0 0
1 63 GLY QA 45 no 100.0 100.0 0.547 0.547 0.000 10 1 no 0.000 0 0
1 64 ARG QB 10 no 100.0 99.9 7.225 7.231 0.006 25 9 no 0.165 0 0
1 64 ARG QD 9 no 100.0 97.8 2.141 2.188 0.047 27 13 no 0.456 0 0
1 65 LYS QB 28 no 100.0 93.7 0.943 1.007 0.064 15 5 no 0.590 0 1
1 65 LYS QD 48 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.096 0 0
1 65 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 29 no 100.0 99.9 2.906 2.910 0.004 15 8 no 0.187 0 0
1 66 LEU QD 4 no 100.0 99.8 22.458 22.492 0.034 47 26 no 0.257 0 0
1 67 ARG QB 69 no 85.0 99.8 0.692 0.694 0.001 6 3 no 0.126 0 0
1 68 LEU QB 34 no 100.0 82.6 0.008 0.009 0.002 13 8 no 0.089 0 0
1 68 LEU QD 3 no 100.0 99.7 24.916 24.994 0.078 49 30 no 0.423 0 0
1 69 LYS QB 73 no 100.0 100.0 2.478 2.478 0.000 5 2 no 0.028 0 0
1 69 LYS QG 65 no 100.0 100.0 0.796 0.796 0.000 6 0 no 0.043 0 0
1 70 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 22 no 100.0 100.0 0.926 0.926 0.000 17 11 no 0.021 0 0
1 71 LYS QG 68 no 100.0 99.9 2.395 2.396 0.001 6 3 no 0.118 0 0
1 73 PHE QD 75 no 100.0 100.0 5.920 5.922 0.002 5 5 no 0.109 0 0
1 73 PHE QE 82 no 100.0 100.0 3.497 3.497 0.000 4 3 no 0.061 0 0
1 75 GLY QA 71 no 100.0 99.4 2.412 2.428 0.015 6 5 no 0.238 0 0
1 76 PRO QB 57 no 100.0 100.0 0.884 0.884 0.000 8 2 no 0.000 0 0
1 76 PRO QD 52 no 100.0 99.8 0.721 0.723 0.001 9 3 no 0.146 0 0
1 76 PRO QG 62 no 30.0 56.6 0.075 0.132 0.057 7 4 no 0.352 0 0
1 78 GLY QA 72 no 100.0 100.0 0.041 0.041 0.000 5 0 no 0.000 0 0
1 79 ARG QG 60 no 100.0 99.7 2.939 2.946 0.007 7 0 no 0.173 0 0
1 80 GLY QA 19 no 100.0 97.5 2.001 2.051 0.051 18 7 no 0.352 0 0
1 81 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 82 LEU QB 18 no 90.0 98.1 0.089 0.090 0.002 19 8 no 0.089 0 0
1 82 LEU QD 7 no 100.0 99.9 26.570 26.596 0.027 41 20 no 0.210 0 0
1 83 TYR QB 24 no 100.0 100.0 0.581 0.581 0.000 16 6 no 0.023 0 0
1 83 TYR QD 23 no 100.0 100.0 29.625 29.639 0.014 16 5 no 0.176 0 0
1 83 TYR QE 67 no 100.0 100.0 9.519 9.519 0.001 6 3 no 0.059 0 0
1 84 LEU QB 15 no 100.0 100.0 4.638 4.638 0.001 21 10 no 0.072 0 0
1 84 LEU QD 5 no 100.0 99.8 22.998 23.042 0.044 43 21 no 0.325 0 0
1 85 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 VAL QG 2 no 100.0 100.0 28.684 28.698 0.014 50 16 no 0.150 0 0
1 87 ARG QB 39 no 100.0 99.8 3.409 3.415 0.006 11 1 no 0.181 0 0
1 87 ARG QG 59 no 100.0 100.0 0.232 0.232 0.000 7 0 no 0.000 0 0
1 88 ILE QG 13 no 100.0 99.7 3.773 3.784 0.011 21 2 no 0.178 0 0
stop_
save_