Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484781 | 2jqg RC | 15278 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jqg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 28.3
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 42.608
_Stereo_assign_list.Total_e_high_states 146.761
_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 LEU QB 46 no 60.0 44.3 0.003 0.006 0.003 6 0 no 0.121 0 0
1 7 ASN QB 31 no 60.0 39.7 0.191 0.481 0.290 9 0 no 0.622 0 2
1 7 ASN QD 85 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.048 0 0
1 8 GLY QA 54 no 60.0 24.8 0.156 0.632 0.475 5 0 yes 1.008 2 2
1 9 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 53 no 80.0 91.7 0.004 0.005 0.000 5 0 no 0.150 0 0
1 14 TYR QB 45 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.146 0 0
1 15 SER QB 68 no 100.0 95.8 1.438 1.502 0.064 3 0 no 0.419 0 0
1 18 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 63 no 100.0 0.0 0.000 0.279 0.279 4 0 no 0.483 0 0
1 21 ASP QB 30 no 80.0 91.4 1.236 1.351 0.116 9 0 no 0.474 0 0
1 24 TRP QB 29 no 100.0 98.4 0.321 0.326 0.005 9 0 no 0.078 0 0
1 25 LEU QB 33 yes 100.0 72.8 1.604 2.203 0.599 9 3 yes 1.069 3 6
1 25 LEU QD 9 no 100.0 68.1 4.420 6.490 2.070 21 4 yes 1.371 3 11
1 26 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 ILE QG 18 no 80.0 12.0 0.300 2.501 2.201 14 0 yes 0.868 0 16
1 31 LEU QD 66 no 100.0 99.0 3.544 3.582 0.038 3 0 no 0.271 0 0
1 32 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 32 no 100.0 91.7 1.701 1.854 0.153 9 3 no 0.463 0 0
1 36 GLU QG 81 no 100.0 93.6 0.463 0.495 0.032 2 0 no 0.216 0 0
1 39 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 PHE QB 52 no 80.0 87.7 0.133 0.152 0.019 5 0 no 0.285 0 0
1 42 TRP QB 22 no 100.0 56.6 1.263 2.230 0.967 12 0 yes 0.815 0 5
1 43 VAL QG 1 no 100.0 37.2 2.868 7.714 4.846 43 1 yes 1.330 5 13
1 44 TYR QB 28 no 40.0 5.7 0.009 0.155 0.146 9 0 no 0.627 0 2
1 45 SER QB 61 no 80.0 28.2 0.116 0.412 0.296 4 0 no 0.550 0 1
1 46 SER QB 80 no 60.0 100.0 0.147 0.147 0.000 2 0 no 0.000 0 0
1 53 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ILE QG 17 no 100.0 57.7 2.037 3.532 1.495 16 2 yes 1.506 3 6
1 57 GLN QB 40 no 100.0 100.0 0.215 0.215 0.000 7 0 no 0.000 0 0
1 61 LEU QB 15 yes 80.0 53.4 0.387 0.724 0.337 16 0 yes 1.021 1 1
1 63 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 LEU QD 91 no 100.0 99.9 2.081 2.082 0.001 1 0 no 0.080 0 0
1 66 LEU QB 48 no 100.0 94.9 0.812 0.855 0.044 6 1 yes 1.085 2 4
1 66 LEU QD 4 no 100.0 72.5 6.236 8.605 2.368 31 4 yes 1.033 2 14
1 67 HIS QB 60 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.251 0 0
1 69 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 6 no 100.0 86.7 4.128 4.759 0.631 24 3 no 0.984 0 2
1 77 TRP QB 51 no 20.0 75.0 0.069 0.093 0.023 5 0 no 0.252 0 0
1 78 ASN QD 75 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 81 HIS QB 27 no 20.0 66.8 0.248 0.371 0.123 9 0 no 0.377 0 0
1 82 LEU QB 24 no 20.0 0.0 0.000 1.435 1.435 11 6 yes 0.924 0 8
1 82 LEU QD 10 no 100.0 53.7 3.571 6.651 3.081 20 6 yes 1.094 3 20
1 83 LEU QB 50 no 80.0 57.1 0.470 0.823 0.353 6 4 no 0.598 0 1
1 83 LEU QD 8 no 100.0 80.8 5.576 6.898 1.322 21 2 yes 0.877 0 9
1 84 HIS QB 26 no 20.0 48.2 0.446 0.926 0.480 10 2 no 0.598 0 2
1 86 GLY QA 74 no 100.0 92.0 2.602 2.829 0.226 2 0 no 0.499 0 0
1 88 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 SER QB 19 no 100.0 99.0 2.149 2.170 0.021 13 0 no 0.236 0 0
1 96 VAL QG 20 no 100.0 84.7 2.805 3.310 0.505 13 2 yes 0.687 0 4
1 97 CYS QB 39 no 80.0 79.2 0.938 1.184 0.247 7 0 no 0.762 0 1
1 98 VAL QG 7 no 100.0 75.2 5.609 7.455 1.846 21 0 yes 1.277 2 9
1 99 VAL QG 16 no 100.0 65.2 3.268 5.016 1.747 16 1 yes 1.301 1 11
1 100 ASP QB 23 no 80.0 95.9 0.696 0.726 0.030 11 0 no 0.283 0 0
1 101 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 LEU QD 36 no 20.0 0.3 0.001 0.249 0.248 8 0 no 0.396 0 0
1 112 GLY QA 11 no 100.0 90.1 1.159 1.286 0.128 19 0 no 0.565 0 1
1 114 PHE QB 41 no 60.0 64.6 0.036 0.056 0.020 7 1 no 0.317 0 0
1 116 LYS QB 49 no 100.0 99.9 0.578 0.579 0.000 6 4 yes 0.848 0 5
1 116 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 HIS QB 38 no 100.0 100.0 0.002 0.002 0.000 7 0 no 0.059 0 0
1 122 VAL QG 5 no 100.0 83.3 5.129 6.160 1.031 29 5 yes 0.721 0 10
1 123 PHE QB 25 no 80.0 0.0 0.000 0.265 0.265 10 0 no 0.652 0 3
1 125 CYS QB 35 no 100.0 0.0 0.000 0.167 0.167 8 0 no 0.461 0 0
1 126 VAL QG 2 no 100.0 89.8 7.301 8.134 0.833 36 0 yes 1.210 1 2
1 128 SER QB 71 no 20.0 13.6 0.000 0.000 0.000 2 0 no 0.046 0 0
1 129 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 GLY QA 55 yes 80.0 26.8 1.402 5.239 3.838 5 1 yes 2.242 5 5
1 131 TRP QB 47 no 80.0 78.6 1.206 1.533 0.327 6 1 yes 1.180 1 1
1 132 TYR QB 59 no 40.0 63.2 0.003 0.004 0.002 4 0 no 0.089 0 0
1 134 ILE QG 12 no 80.0 48.7 1.381 2.837 1.456 18 0 yes 1.350 2 9
1 135 ASP QB 34 no 60.0 72.6 0.300 0.412 0.113 8 0 no 0.386 0 0
1 139 PHE QB 58 yes 80.0 71.0 0.181 0.255 0.074 4 0 no 0.608 0 1
1 140 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 142 TRP QB 21 no 100.0 61.3 3.518 5.736 2.218 12 0 yes 1.908 3 7
1 145 ASP QB 70 no 20.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 148 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 149 VAL QG 3 no 100.0 92.4 13.128 14.205 1.077 36 1 yes 1.021 1 7
1 151 VAL QG 65 no 40.0 100.0 0.035 0.035 0.000 3 0 no 0.000 0 0
1 152 PHE QB 14 yes 100.0 70.2 1.751 2.493 0.742 17 0 yes 0.824 0 6
1 153 VAL QG 13 no 100.0 66.0 2.150 3.258 1.108 18 1 yes 1.118 3 5
1 157 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 158 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 GLY QA 56 no 60.0 99.6 0.007 0.007 0.000 4 0 no 0.011 0 0
1 163 GLU QB 64 no 100.0 99.1 0.617 0.622 0.006 3 0 no 0.171 0 0
1 165 LYS QB 37 no 60.0 63.2 0.007 0.011 0.004 7 0 no 0.139 0 0
1 167 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_