Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
473709 | 2k0x RC | 15658 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.8
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.991
_Stereo_assign_list.Total_e_high_states 105.701
_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 4 LEU QB 36 yes 90.0 91.2 1.105 1.212 0.107 25 12 no 0.783 0 2
1 4 LEU QD 16 yes 100.0 98.7 0.893 0.905 0.012 34 20 no 0.156 0 0
1 5 LEU QB 39 no 55.0 73.2 0.100 0.137 0.037 24 14 no 0.547 0 1
1 5 LEU QD 12 no 75.0 92.7 1.206 1.301 0.095 37 14 no 0.645 0 3
1 8 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 9 ASP QB 33 no 95.0 82.2 0.086 0.104 0.019 26 15 no 0.645 0 5
1 10 LEU QB 18 no 100.0 97.5 0.257 0.263 0.007 33 20 no 0.154 0 0
1 10 LEU QD 3 no 95.0 93.8 3.301 3.518 0.218 67 48 yes 1.198 2 5
1 11 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 ARG QD 82 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 11 ARG QG 30 no 5.0 1.4 0.000 0.002 0.002 27 13 no 0.218 0 0
1 12 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 12 ARG QG 79 no 90.0 92.3 0.070 0.076 0.006 11 4 no 0.187 0 0
1 14 LEU QB 47 yes 80.0 49.8 0.433 0.871 0.437 21 11 no 0.189 0 0
1 14 LEU QD 6 no 100.0 98.9 5.892 5.956 0.063 56 32 no 0.715 0 1
1 15 VAL QG 13 no 100.0 98.9 10.815 10.938 0.123 37 17 no 0.940 0 3
1 16 GLU QB 54 no 50.0 67.4 0.050 0.074 0.024 18 9 no 0.534 0 4
1 16 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.032 0 0
1 17 SER QB 40 no 50.0 16.5 0.030 0.182 0.152 23 6 no 0.261 0 0
1 19 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 20 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.013 0 0
1 23 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 25 ASP QB 86 no 80.0 15.5 0.005 0.029 0.025 8 0 no 0.587 0 1
1 26 LEU QB 61 no 40.0 0.5 0.000 0.092 0.092 15 6 no 0.940 0 3
1 26 LEU QD 11 no 80.0 77.8 2.777 3.568 0.791 39 17 yes 1.889 8 18
1 27 SER QB 90 no 65.0 59.7 0.039 0.065 0.026 6 0 no 0.327 0 0
1 28 GLY QA 93 no 90.0 18.9 0.001 0.005 0.004 4 0 no 0.211 0 0
1 29 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 PHE QB 20 yes 100.0 34.0 0.423 1.242 0.819 32 18 yes 1.641 6 8
1 31 LEU QB 34 no 100.0 100.0 1.917 1.917 0.000 25 11 no 0.033 0 0
1 31 LEU QD 7 no 100.0 99.1 7.063 7.130 0.067 51 27 no 0.882 0 2
1 32 ASP QB 69 no 60.0 56.1 0.004 0.007 0.003 13 8 no 0.217 0 0
1 33 LEU QB 42 no 30.0 85.9 0.141 0.164 0.023 22 8 no 0.936 0 4
1 33 LEU QD 25 no 60.0 39.8 0.733 1.844 1.111 29 14 yes 1.268 4 15
1 34 ARG QB 41 no 100.0 99.9 0.179 0.179 0.000 23 11 no 0.047 0 0
1 34 ARG QD 56 no 75.0 79.6 0.055 0.070 0.014 17 9 no 0.617 0 2
1 34 ARG QG 48 no 100.0 99.9 0.435 0.436 0.001 20 8 no 0.076 0 0
1 35 PHE QB 37 no 100.0 100.0 1.144 1.144 0.000 24 10 no 0.020 0 0
1 36 GLU QB 81 no 25.0 56.5 0.034 0.060 0.026 10 3 no 0.532 0 1
1 37 ASP QB 52 no 65.0 72.9 0.004 0.005 0.001 19 8 no 0.280 0 0
1 38 ILE QG 24 no 100.0 100.0 0.628 0.628 0.000 30 7 no 0.012 0 0
1 39 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 40 TYR QB 9 yes 100.0 99.7 1.826 1.832 0.006 40 24 no 0.125 0 0
1 41 ASP QB 73 no 80.0 91.2 0.237 0.260 0.023 12 2 no 0.399 0 0
1 42 SER QB 91 no 100.0 100.0 0.553 0.553 0.000 5 0 no 0.016 0 0
1 43 LEU QB 78 no 95.0 97.8 0.430 0.440 0.010 11 4 no 0.436 0 0
1 43 LEU QD 67 no 60.0 97.6 0.326 0.334 0.008 13 6 no 0.282 0 0
1 45 LEU QB 10 no 100.0 99.2 0.283 0.285 0.002 39 16 no 0.114 0 0
1 45 LEU QD 2 no 100.0 98.1 1.473 1.502 0.029 70 30 no 0.477 0 0
1 46 MET QB 100 no 5.0 88.7 0.002 0.002 0.000 2 2 no 0.071 0 0
1 46 MET QG 23 no 100.0 99.3 2.034 2.048 0.014 31 16 no 0.282 0 0
1 47 GLU QB 31 no 100.0 99.4 0.492 0.495 0.003 27 16 no 0.127 0 0
1 47 GLU QG 66 no 100.0 97.5 0.001 0.001 0.000 13 6 no 0.120 0 0
1 51 ARG QB 21 no 85.0 99.7 0.203 0.204 0.001 32 21 no 0.071 0 0
1 51 ARG QD 53 no 35.0 44.6 0.001 0.003 0.002 19 11 no 0.176 0 0
1 51 ARG QG 76 no 95.0 84.9 0.020 0.024 0.004 12 7 no 0.344 0 0
1 52 LEU QB 22 no 20.0 29.0 0.102 0.351 0.249 31 13 no 0.030 0 0
1 52 LEU QD 1 no 100.0 100.0 5.799 5.801 0.002 74 42 no 0.178 0 0
1 53 GLU QB 43 no 100.0 99.8 1.412 1.415 0.003 22 13 no 0.000 0 0
1 53 GLU QG 19 no 100.0 68.0 1.477 2.171 0.694 32 18 no 0.012 0 0
1 54 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ARG QB 32 no 60.0 84.6 0.020 0.024 0.004 26 13 no 0.177 0 0
1 55 ARG QD 58 no 75.0 31.1 0.015 0.048 0.033 16 10 no 0.628 0 2
1 55 ARG QG 50 no 70.0 97.8 0.644 0.659 0.015 20 11 yes 1.224 5 14
1 56 TYR QB 38 no 100.0 100.0 0.391 0.391 0.000 24 11 no 0.023 0 0
1 57 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 VAL QG 8 no 80.0 62.5 3.361 5.381 2.019 40 16 yes 2.309 14 23
1 59 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.019 0 0
1 60 ILE QG 62 no 100.0 80.0 0.462 0.578 0.116 14 4 no 0.094 0 0
1 61 PRO QB 55 no 100.0 100.0 0.336 0.336 0.000 17 8 no 0.000 0 0
1 61 PRO QD 45 no 100.0 100.0 0.205 0.205 0.000 21 9 no 0.014 0 0
1 62 ASP QB 83 no 60.0 9.7 0.000 0.004 0.004 10 6 no 0.102 0 0
1 63 ASP QB 75 no 20.0 46.2 0.001 0.003 0.002 12 6 no 0.102 0 0
1 64 VAL QG 15 no 100.0 100.0 2.372 2.373 0.001 35 14 no 0.065 0 0
1 66 GLY QA 60 no 100.0 100.0 0.034 0.034 0.000 15 6 no 0.546 0 1
1 67 ARG QB 59 no 50.0 98.3 0.344 0.350 0.006 15 3 no 0.334 0 0
1 68 VAL QG 5 no 100.0 99.9 6.897 6.903 0.007 56 28 no 0.334 0 0
1 69 ASP QB 72 yes 75.0 99.6 0.374 0.376 0.002 12 2 no 0.094 0 0
1 71 PRO QB 28 no 100.0 100.0 2.317 2.317 0.000 28 16 no 0.015 0 0
1 71 PRO QD 35 yes 100.0 100.0 0.134 0.134 0.000 25 12 no 0.011 0 0
1 71 PRO QG 29 no 95.0 100.0 0.146 0.146 0.000 27 13 no 0.000 0 0
1 72 ARG QB 57 no 90.0 62.2 0.007 0.012 0.004 16 8 no 0.349 0 0
1 72 ARG QD 71 no 95.0 95.3 0.011 0.012 0.001 13 11 no 0.349 0 0
1 72 ARG QG 63 no 5.0 88.2 0.001 0.001 0.000 14 10 no 0.051 0 0
1 72 ARG QH1 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 ARG QH2 95 no 60.0 0.4 0.000 0.006 0.006 3 3 no 0.129 0 0
1 73 GLU QB 46 no 100.0 100.0 0.422 0.422 0.000 21 11 no 0.022 0 0
1 73 GLU QG 68 no 100.0 99.3 0.000 0.000 0.000 13 7 no 0.080 0 0
1 74 LEU QB 14 no 100.0 99.9 1.257 1.258 0.001 36 10 no 0.120 0 0
1 74 LEU QD 88 no 60.0 82.0 0.127 0.155 0.028 7 6 no 0.477 0 0
1 75 LEU QB 27 no 100.0 97.3 0.245 0.252 0.007 28 14 no 0.154 0 0
1 75 LEU QD 4 no 95.0 96.8 8.561 8.844 0.283 65 49 no 0.951 0 7
1 76 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.001 0 0
1 77 LEU QB 44 no 90.0 39.6 0.016 0.041 0.025 21 9 no 0.257 0 0
1 77 LEU QD 92 no 90.0 80.2 0.002 0.003 0.001 5 4 no 0.122 0 0
1 78 ILE QG 64 no 100.0 100.0 0.235 0.235 0.000 13 1 no 0.000 0 0
1 79 ASN QB 51 no 95.0 34.6 0.001 0.002 0.001 20 13 no 0.156 0 0
1 79 ASN QD 17 no 100.0 97.3 2.154 2.215 0.061 34 21 no 0.849 0 1
1 82 LEU QB 49 no 100.0 100.0 1.985 1.985 0.001 20 9 no 0.088 0 0
1 82 LEU QD 26 no 100.0 100.0 8.120 8.123 0.002 29 15 no 0.178 0 0
1 84 GLU QB 74 no 30.0 76.5 0.023 0.031 0.007 12 4 no 0.378 0 0
1 84 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.049 0 0
stop_
save_