Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437850 | 2k3r RC | 15776 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k3r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 7.6
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 22.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.261
_Stereo_assign_list.Total_e_high_states 193.818
_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 17 ARG QD 112 no 85.0 78.3 1.447 1.848 0.401 1 0 yes 1.157 3 9
1 18 ILE QG 38 no 40.0 96.1 0.045 0.047 0.002 7 2 no 0.187 0 0
1 20 ILE QG 111 no 60.0 19.0 0.020 0.105 0.085 1 0 no 0.514 0 1
1 21 LEU QB 68 no 40.0 26.8 0.006 0.023 0.016 4 1 no 0.299 0 0
1 21 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PHE QB 60 no 100.0 93.4 2.703 2.894 0.191 4 0 no 0.570 0 4
1 23 SER QB 80 no 50.0 75.7 0.136 0.180 0.044 3 0 no 0.494 0 0
1 24 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 GLU QG 47 no 100.0 85.9 2.848 3.314 0.466 6 2 no 0.130 0 0
1 27 ARG QB 84 no 80.0 95.0 4.580 4.824 0.243 3 1 yes 1.023 1 4
1 27 ARG QG 59 no 55.0 7.6 0.009 0.118 0.109 4 0 no 0.396 0 0
1 28 VAL QG 9 no 25.0 100.0 0.005 0.005 0.000 19 3 no 0.000 0 0
1 29 PHE QB 58 no 25.0 100.0 0.048 0.048 0.000 4 0 no 0.000 0 0
1 30 PRO QB 28 no 100.0 99.8 0.031 0.031 0.000 10 2 no 0.037 0 0
1 30 PRO QG 72 no 100.0 99.8 2.339 2.344 0.005 4 2 no 0.235 0 0
1 31 TYR QB 50 no 100.0 80.1 2.843 3.552 0.708 5 1 yes 1.237 6 18
1 32 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 33 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 PRO QD 97 no 100.0 93.0 3.246 3.492 0.246 2 2 no 0.241 0 0
1 33 PRO QG 108 no 100.0 91.0 1.402 1.541 0.139 1 0 no 0.554 0 3
1 34 GLU QB 117 no 75.0 100.0 1.263 1.263 0.000 1 1 no 0.032 0 0
1 34 GLU QG 107 no 65.0 97.3 0.091 0.094 0.003 1 0 no 0.123 0 0
1 35 LEU QB 83 yes 100.0 59.0 0.212 0.360 0.147 3 1 no 0.414 0 0
1 35 LEU QD 31 no 100.0 100.0 3.104 3.104 0.000 9 3 no 0.000 0 0
1 37 LYS QB 26 no 100.0 90.1 7.406 8.219 0.813 10 1 yes 1.188 1 23
1 37 LYS QD 92 no 100.0 84.4 2.057 2.439 0.382 2 0 no 0.973 0 12
1 37 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QG 93 no 40.0 59.7 0.651 1.090 0.439 2 1 yes 1.598 2 7
1 38 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 ARG QD 105 no 65.0 92.8 0.203 0.219 0.016 1 0 no 0.281 0 0
1 40 VAL QG 3 no 100.0 100.0 0.198 0.198 0.000 26 5 no 0.000 0 0
1 41 GLU QB 67 no 60.0 99.0 1.227 1.239 0.013 4 1 no 0.241 0 0
1 42 LEU QD 18 no 100.0 99.1 1.848 1.865 0.017 13 0 no 0.251 0 0
1 44 LEU QB 46 no 95.0 100.0 1.682 1.682 0.000 6 2 no 0.000 0 0
1 44 LEU QD 2 no 70.0 99.6 0.190 0.191 0.001 27 6 no 0.130 0 0
1 45 LEU QB 66 no 65.0 94.5 1.580 1.672 0.092 4 1 no 0.503 0 2
1 45 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 VAL QG 45 no 25.0 100.0 0.654 0.654 0.000 6 2 no 0.000 0 0
1 47 GLN QB 65 no 100.0 99.7 3.172 3.182 0.010 4 1 no 0.168 0 0
1 47 GLN QE 39 no 50.0 0.3 0.002 0.823 0.821 7 3 no 0.629 0 5
1 47 GLN QG 43 no 100.0 99.6 1.938 1.945 0.007 6 1 no 0.311 0 0
1 48 GLN QB 49 no 100.0 99.5 2.956 2.971 0.015 5 1 no 0.213 0 0
1 48 GLN QE 116 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 GLN QG 14 yes 100.0 26.1 0.432 1.656 1.224 15 3 yes 1.443 12 15
1 49 LYS QB 42 no 100.0 99.4 1.220 1.227 0.007 6 1 no 0.161 0 0
1 49 LYS QD 96 no 40.0 0.5 0.005 1.081 1.076 2 2 no 0.585 0 3
1 49 LYS QG 104 no 95.0 8.6 0.001 0.006 0.006 1 0 no 0.216 0 0
1 51 LYS QB 91 no 80.0 64.0 1.408 2.199 0.791 2 0 yes 1.467 4 17
1 51 LYS QD 90 no 80.0 80.0 0.106 0.132 0.026 2 0 no 0.490 0 0
1 51 LYS QG 89 yes 85.0 52.4 0.131 0.249 0.118 2 0 no 0.934 0 3
1 52 VAL QG 5 no 25.0 97.4 0.262 0.269 0.007 23 0 no 0.272 0 0
1 53 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ILE QG 48 no 85.0 95.9 1.016 1.059 0.044 5 1 no 0.448 0 0
1 57 LYS QB 17 no 95.0 83.9 5.256 6.266 1.010 14 8 yes 0.960 0 40
1 57 LYS QD 29 yes 95.0 39.4 0.394 1.000 0.606 10 6 yes 2.565 2 3
1 57 LYS QE 76 no 85.0 65.8 0.023 0.036 0.012 4 4 no 0.000 0 0
1 57 LYS QG 35 no 95.0 100.0 0.047 0.047 0.000 8 5 no 0.000 0 0
1 58 TRP QB 75 no 100.0 96.5 4.599 4.766 0.167 4 4 no 0.353 0 0
1 59 LYS QB 57 no 100.0 94.2 2.955 3.136 0.181 4 0 no 0.660 0 6
1 60 ARG QB 88 no 100.0 97.9 6.970 7.119 0.149 2 0 no 0.531 0 2
1 60 ARG QG 36 no 100.0 96.2 7.126 7.409 0.283 7 0 no 0.578 0 8
1 61 ARG QB 56 no 65.0 100.0 0.054 0.054 0.000 4 0 no 0.000 0 0
1 61 ARG QG 87 no 95.0 62.9 0.210 0.334 0.124 2 0 no 0.513 0 1
1 62 TYR QB 27 no 100.0 91.9 0.426 0.463 0.038 10 2 no 0.387 0 0
1 63 CYS QB 22 no 65.0 32.5 0.112 0.343 0.232 11 3 yes 0.998 0 12
1 64 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 LYS QB 21 no 45.0 98.0 0.041 0.042 0.001 11 3 no 0.130 0 0
1 65 LYS QD 23 yes 90.0 76.1 1.446 1.901 0.455 11 6 yes 1.841 2 7
1 65 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 LYS QG 78 no 90.0 24.7 0.065 0.264 0.199 3 0 yes 1.284 1 7
1 66 CYS QB 25 yes 90.0 45.0 0.618 1.373 0.755 10 0 yes 1.397 9 11
1 67 HIS QB 70 no 95.0 84.8 0.088 0.104 0.016 4 2 no 0.296 0 0
1 69 PHE QB 52 no 95.0 95.5 0.067 0.071 0.003 5 2 no 0.210 0 0
1 70 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 LEU QD 1 no 100.0 99.4 2.997 3.014 0.018 32 3 no 0.456 0 0
1 71 VAL QG 4 no 100.0 92.5 5.644 6.099 0.455 25 8 yes 0.966 0 15
1 72 PRO QB 20 no 90.0 87.5 0.075 0.086 0.011 12 8 no 0.234 0 0
1 72 PRO QD 13 no 100.0 100.0 0.000 0.000 0.000 17 16 no 0.017 0 0
1 72 PRO QG 19 no 100.0 45.2 0.023 0.052 0.028 13 10 no 0.242 0 0
1 73 GLY QA 55 no 100.0 100.0 0.543 0.543 0.000 4 0 no 0.000 0 0
1 74 ILE QG 30 no 90.0 84.7 3.325 3.927 0.602 9 1 yes 0.908 0 20
1 75 ASN QB 16 no 95.0 19.4 0.636 3.281 2.645 14 5 yes 1.610 19 56
1 77 ARG QB 41 no 100.0 97.3 2.101 2.158 0.057 6 1 no 0.374 0 0
1 77 ARG QD 100 no 60.0 29.2 0.007 0.023 0.016 1 0 no 0.305 0 0
1 77 ARG QG 24 no 100.0 83.3 7.675 9.209 1.533 10 0 yes 1.364 20 20
1 78 VAL QG 6 no 100.0 100.0 1.074 1.074 0.000 22 4 no 0.000 0 0
1 79 ARG QB 82 no 100.0 71.4 4.175 5.849 1.674 3 1 yes 1.849 19 20
1 79 ARG QD 74 no 80.0 65.6 1.995 3.041 1.046 4 3 yes 1.435 8 23
1 79 ARG QG 64 no 45.0 95.9 0.111 0.115 0.005 4 1 no 0.302 0 0
1 80 LEU QB 73 no 75.0 100.0 0.002 0.002 0.000 4 3 no 0.000 0 0
1 80 LEU QD 15 no 100.0 99.3 6.147 6.187 0.040 15 9 no 0.478 0 0
1 81 ARG QB 115 no 100.0 54.4 1.993 3.667 1.674 1 1 yes 1.583 11 18
1 81 ARG QG 114 no 50.0 24.2 0.265 1.094 0.829 1 1 yes 1.027 3 10
1 86 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 HIS QB 54 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ILE QG 12 no 100.0 79.8 10.315 12.925 2.609 17 3 yes 1.723 20 44
1 89 VAL QG 11 no 100.0 100.0 3.808 3.808 0.000 18 7 no 0.000 0 0
1 90 VAL QG 10 no 100.0 100.0 10.029 10.029 0.000 18 2 no 0.000 0 0
1 91 LYS QB 33 no 100.0 91.5 1.006 1.100 0.094 8 1 no 0.394 0 0
1 91 LYS QD 63 no 100.0 87.2 2.603 2.986 0.382 4 1 yes 0.686 0 20
1 91 LYS QE 81 yes 100.0 70.7 0.304 0.430 0.126 3 1 no 0.437 0 0
1 91 LYS QG 69 no 100.0 78.0 1.530 1.961 0.431 4 2 yes 0.803 0 17
1 92 CYS QB 99 no 10.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
1 93 LEU QB 34 yes 100.0 98.9 1.187 1.201 0.013 8 5 no 0.000 0 0
1 93 LEU QD 8 no 100.0 100.0 1.576 1.576 0.000 21 6 no 0.244 0 0
1 94 GLU QB 44 no 30.0 98.1 0.385 0.392 0.007 6 2 no 0.384 0 0
1 94 GLU QG 7 no 85.0 18.1 1.000 5.521 4.521 21 6 yes 2.459 37 53
1 95 CYS QB 37 no 55.0 91.8 1.166 1.271 0.105 7 1 no 0.771 0 4
1 96 GLY QA 62 yes 100.0 83.6 0.307 0.367 0.060 4 1 no 0.386 0 0
1 97 HIS QB 53 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 98 ILE QG 51 no 65.0 49.2 0.308 0.626 0.318 5 2 yes 1.015 1 11
1 100 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 100 ARG QG 77 no 15.0 98.1 0.012 0.012 0.000 3 0 no 0.062 0 0
1 101 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 103 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_