Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485505 | 2k52 RC | 15821 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k52
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 10.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 60.917
_Stereo_assign_list.Total_e_high_states 427.580
_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 MET QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 33 no 75.0 100.0 0.363 0.363 0.000 8 4 no 0.014 0 0
1 2 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 VAL QG 6 no 100.0 74.8 8.517 11.383 2.866 27 13 no 0.030 0 0
1 4 GLU QB 18 no 100.0 100.0 0.301 0.301 0.000 11 6 no 0.000 0 0
1 4 GLU QG 41 no 100.0 99.9 0.679 0.679 0.000 7 4 no 0.063 0 0
1 5 PRO QB 25 no 95.0 99.7 0.209 0.210 0.001 9 3 no 0.088 0 0
1 5 PRO QD 44 no 95.0 100.0 0.140 0.140 0.000 7 5 no 0.000 0 0
1 5 PRO QG 66 no 70.0 100.0 0.113 0.113 0.000 5 2 no 0.000 0 0
1 6 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 LYS QB 15 no 100.0 71.1 2.016 2.834 0.818 13 5 no 0.031 0 0
1 7 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 116 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 PHE QD 51 no 85.0 88.2 3.564 4.040 0.475 6 2 yes 2.027 3 4
1 8 PHE QE 40 no 85.0 77.7 13.046 16.782 3.736 7 4 yes 3.653 10 14
1 9 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 9 TYR QD 30 yes 100.0 100.0 25.473 25.473 0.000 8 3 no 0.000 0 0
1 9 TYR QE 13 yes 100.0 100.0 38.417 38.417 0.000 15 7 no 0.031 0 0
1 10 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 GLY QA 26 no 100.0 100.0 0.458 0.458 0.000 9 4 no 0.024 0 0
1 12 VAL QG 7 no 100.0 100.0 8.002 8.006 0.004 26 8 no 0.090 0 0
1 13 VAL QG 4 no 100.0 100.0 12.934 12.934 0.000 29 5 no 0.036 0 0
1 15 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QD 115 no 15.0 99.9 0.008 0.008 0.000 1 0 no 0.011 0 0
1 15 ARG QG 87 no 55.0 73.2 0.252 0.345 0.093 3 1 no 0.000 0 0
1 16 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 24 no 100.0 96.8 0.250 0.258 0.008 9 3 no 0.033 0 0
1 17 GLU QG 19 no 70.0 15.7 0.427 2.721 2.293 10 5 yes 1.760 5 5
1 18 LYS QB 69 no 100.0 63.6 4.444 6.983 2.539 5 3 no 0.000 0 0
1 18 LYS QG 64 no 80.0 44.9 1.046 2.328 1.282 5 1 no 0.011 0 0
1 19 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 TYR QD 21 no 80.0 76.1 22.816 29.977 7.161 10 7 yes 3.468 28 28
1 19 TYR QE 59 no 80.0 75.5 12.310 16.295 3.986 6 4 yes 2.689 19 20
1 20 GLY QA 34 no 90.0 100.0 0.268 0.268 0.000 8 8 no 0.000 0 0
1 22 PHE QB 35 no 100.0 100.0 0.538 0.538 0.000 7 2 no 0.009 0 0
1 22 PHE QD 16 yes 75.0 64.0 14.092 22.023 7.931 13 6 yes 3.658 39 49
1 22 PHE QE 58 yes 75.0 73.4 5.043 6.872 1.829 6 4 yes 2.535 5 5
1 24 ASN QB 29 no 60.0 100.0 0.008 0.008 0.000 8 2 no 0.000 0 0
1 24 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 79 no 100.0 100.0 0.441 0.441 0.000 4 2 no 0.000 0 0
1 25 LEU QD 8 no 100.0 98.3 7.815 7.946 0.131 25 12 no 0.121 0 0
1 26 ASN QB 63 no 20.0 99.4 0.002 0.002 0.000 5 1 no 0.017 0 0
1 26 ASN QD 14 no 100.0 99.9 0.463 0.463 0.000 14 6 no 0.034 0 0
1 27 GLU QB 54 no 100.0 100.0 0.397 0.397 0.000 6 3 no 0.000 0 0
1 27 GLU QG 68 no 100.0 100.0 1.333 1.333 0.000 5 3 no 0.023 0 0
1 28 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 GLN QE 42 no 100.0 99.8 1.503 1.506 0.003 7 5 no 0.249 0 0
1 28 GLN QG 77 no 100.0 100.0 0.630 0.630 0.000 4 2 no 0.022 0 0
1 29 VAL QG 2 no 100.0 100.0 16.469 16.470 0.001 32 13 no 0.089 0 0
1 30 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 57 no 25.0 8.9 0.199 2.234 2.035 6 4 no 0.009 0 0
1 31 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 11 no 100.0 45.0 3.137 6.972 3.835 21 10 yes 2.582 16 16
1 33 LEU QB 46 no 100.0 100.0 0.268 0.268 0.000 6 0 no 0.000 0 0
1 33 LEU QD 10 no 100.0 97.9 8.035 8.209 0.175 23 6 no 0.949 0 5
1 35 PRO QB 53 no 100.0 100.0 0.701 0.701 0.000 6 3 no 0.016 0 0
1 35 PRO QD 38 no 70.0 99.8 0.222 0.223 0.000 7 3 no 0.074 0 0
1 35 PRO QG 20 no 100.0 99.9 2.658 2.660 0.001 10 6 no 0.085 0 0
1 36 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 113 no 70.0 100.0 0.131 0.131 0.000 2 1 no 0.000 0 0
1 37 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 MET QB 102 no 80.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 38 MET QG 56 no 80.0 65.8 0.287 0.436 0.149 6 4 no 0.000 0 0
1 39 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 50 no 80.0 63.8 1.224 1.918 0.695 6 2 no 0.048 0 0
1 41 LEU QD 32 no 95.0 90.5 0.357 0.395 0.038 8 4 no 0.092 0 0
1 42 ARG QB 55 no 100.0 99.7 0.168 0.169 0.000 6 4 no 0.069 0 0
1 42 ARG QD 75 no 95.0 99.9 0.803 0.804 0.001 4 1 no 0.086 0 0
1 42 ARG QG 89 no 100.0 100.0 1.832 1.832 0.000 3 2 no 0.012 0 0
1 43 LEU QB 52 no 100.0 100.0 0.359 0.359 0.000 6 3 no 0.000 0 0
1 43 LEU QD 3 no 100.0 100.0 5.272 5.273 0.001 30 12 no 0.074 0 0
1 44 GLU QB 86 no 100.0 100.0 1.212 1.212 0.000 3 1 no 0.000 0 0
1 44 GLU QG 81 no 100.0 100.0 4.386 4.387 0.001 4 3 no 0.086 0 0
1 45 ASN QB 37 no 80.0 100.0 0.026 0.026 0.000 7 3 no 0.000 0 0
1 45 ASN QD 27 no 100.0 99.8 2.009 2.013 0.004 9 8 no 0.055 0 0
1 46 LEU QD 5 no 100.0 93.1 24.868 26.718 1.850 28 11 yes 2.212 8 8
1 47 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 28 no 100.0 100.0 4.045 4.045 0.000 8 1 no 0.000 0 0
1 49 GLY QA 70 no 100.0 100.0 0.056 0.056 0.000 5 4 no 0.000 0 0
1 50 ASP QB 39 no 95.0 100.0 0.229 0.229 0.000 7 4 no 0.000 0 0
1 51 GLU QG 49 no 100.0 100.0 0.078 0.078 0.000 6 2 no 0.005 0 0
1 54 VAL QG 9 no 100.0 94.3 6.581 6.978 0.397 23 6 yes 1.481 4 4
1 55 GLN QE 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 55 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 17 no 100.0 100.0 0.398 0.398 0.000 11 2 no 0.000 0 0
1 58 ASP QB 65 no 100.0 100.0 0.393 0.393 0.000 5 2 no 0.000 0 0
1 59 VAL QG 1 no 100.0 87.0 30.437 34.990 4.553 39 19 no 0.024 0 0
1 60 ARG QB 36 no 75.0 100.0 0.182 0.182 0.000 7 3 no 0.000 0 0
1 61 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 31 no 60.0 100.0 0.119 0.119 0.000 8 4 no 0.000 0 0
1 61 PRO QG 62 no 75.0 100.0 0.098 0.098 0.000 5 1 no 0.021 0 0
1 62 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 62 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 48 no 100.0 100.0 1.008 1.008 0.000 6 2 no 0.000 0 0
1 63 LYS QG 47 no 100.0 99.9 1.899 1.900 0.001 6 2 no 0.080 0 0
1 64 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QG 95 no 100.0 100.0 0.521 0.521 0.000 2 0 no 0.000 0 0
1 65 GLU QB 84 no 100.0 100.0 0.537 0.537 0.000 3 1 no 0.000 0 0
1 65 GLU QG 74 no 100.0 100.0 0.166 0.166 0.000 4 1 no 0.000 0 0
1 66 ILE QG 83 no 5.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 67 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 68 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QD 45 no 100.0 100.0 11.001 11.001 0.000 6 0 no 0.000 0 0
1 68 PHE QE 61 no 100.0 100.0 10.535 10.535 0.000 5 1 no 0.000 0 0
1 69 LYS QD 93 no 100.0 100.0 1.009 1.009 0.000 2 0 no 0.022 0 0
1 69 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 67 no 100.0 100.0 2.372 2.373 0.001 5 3 no 0.101 0 0
1 70 TYR QD 12 no 80.0 75.5 20.106 26.626 6.520 17 6 yes 3.028 32 41
1 70 TYR QE 23 no 80.0 75.2 10.242 13.617 3.375 9 2 yes 2.523 14 17
1 71 ILE QG 88 no 100.0 34.7 1.131 3.255 2.124 3 2 no 0.062 0 0
1 72 PRO QD 114 no 85.0 100.0 0.164 0.164 0.000 1 0 no 0.000 0 0
1 72 PRO QG 91 no 30.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 73 LEU QD 90 no 70.0 99.7 0.362 0.363 0.001 2 0 no 0.130 0 0
stop_
save_