Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485628 | 2k5w RC | 15850 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 200.984
_Stereo_assign_list.Total_e_high_states 570.721
_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 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLY QA 41 no 100.0 100.0 0.890 0.891 0.000 10 2 no 0.073 0 0
1 11 LYS QB 78 no 100.0 100.0 0.181 0.181 0.000 6 3 no 0.000 0 0
1 11 LYS QD 110 no 100.0 100.0 0.700 0.700 0.000 3 1 no 0.073 0 0
1 11 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 12 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 VAL QG 8 no 100.0 70.3 18.206 25.912 7.706 26 11 yes 2.205 2 4
1 14 TYR QB 11 no 100.0 100.0 2.975 2.975 0.000 20 9 no 0.018 0 0
1 14 TYR QD 13 no 70.0 51.2 18.350 35.806 17.456 18 6 yes 3.688 62 77
1 14 TYR QE 43 no 70.0 65.3 15.210 23.291 8.081 10 3 yes 3.568 37 44
1 15 TYR QB 46 no 90.0 24.5 1.062 4.330 3.268 10 6 no 0.000 0 0
1 15 TYR QD 18 no 60.0 36.2 6.314 17.429 11.116 17 7 yes 3.168 50 70
1 15 TYR QE 10 no 60.0 37.2 19.598 52.672 33.074 21 9 yes 3.579 117 131
1 16 MET QB 28 no 100.0 99.7 0.635 0.637 0.002 12 2 no 0.069 0 0
1 16 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 24 ILE QG 50 no 100.0 100.0 0.745 0.745 0.000 8 0 no 0.000 0 0
1 25 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 25 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.065 0 0
1 26 LYS QB 77 no 100.0 99.2 0.895 0.902 0.007 6 3 no 0.184 0 0
1 26 LYS QD 105 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.081 0 0
1 26 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
1 26 LYS QG 35 no 75.0 99.2 0.607 0.611 0.005 11 0 no 0.176 0 0
1 27 VAL QG 33 no 100.0 100.0 10.736 10.736 0.000 12 4 no 0.065 0 0
1 28 ASP QB 76 no 100.0 100.0 0.193 0.193 0.000 6 3 no 0.000 0 0
1 29 GLY QA 87 no 100.0 99.6 1.848 1.856 0.008 5 4 no 0.184 0 0
1 30 ARG QB 54 no 100.0 100.0 0.257 0.257 0.000 8 3 no 0.036 0 0
1 30 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 32 LEU QB 75 no 100.0 100.0 0.080 0.080 0.000 6 3 no 0.000 0 0
1 32 LEU QD 19 no 100.0 100.0 1.701 1.701 0.000 16 6 no 0.036 0 0
1 33 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.082 0 0
1 35 TYR QE 109 no 50.0 21.3 0.511 2.396 1.885 3 1 yes 2.251 11 15
1 37 LEU QB 45 no 95.0 100.0 0.058 0.058 0.000 10 6 no 0.023 0 0
1 37 LEU QD 7 no 100.0 100.0 2.598 2.598 0.000 26 6 no 0.072 0 0
1 38 PRO QB 47 no 95.0 70.0 7.567 10.813 3.246 9 2 no 0.027 0 0
1 38 PRO QD 61 no 100.0 100.0 0.248 0.248 0.000 8 6 no 0.023 0 0
1 38 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 TYR QB 21 no 70.0 68.6 2.113 3.081 0.969 15 11 no 0.555 0 1
1 40 TYR QD 5 no 65.0 44.7 15.759 35.273 19.514 27 12 yes 3.546 175 211
1 40 TYR QE 15 no 65.0 41.5 11.656 28.072 16.416 18 9 yes 3.247 122 135
1 41 ASP QB 58 no 90.0 0.0 0.000 2.269 2.269 8 4 no 0.000 0 0
1 42 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ASP QB 51 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.096 0 0
1 44 GLY QA 23 yes 80.0 45.8 3.102 6.778 3.675 14 10 no 0.555 0 1
1 45 VAL QG 26 no 100.0 86.3 16.616 19.244 2.627 13 5 no 0.096 0 0
1 46 LYS QB 42 no 80.0 71.2 7.494 10.530 3.036 10 3 no 0.000 0 0
1 46 LYS QG 104 no 100.0 0.0 0.000 0.297 0.297 4 2 no 0.000 0 0
1 47 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 PHE QD 86 no 100.0 100.0 8.737 8.738 0.000 5 3 no 0.038 0 0
1 51 PHE QE 57 no 100.0 100.0 10.989 10.989 0.000 8 4 no 0.027 0 0
1 52 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QD 120 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.165 0 0
1 53 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 62 no 100.0 99.9 2.026 2.027 0.002 7 3 no 0.155 0 0
1 62 LEU QD 6 no 100.0 92.4 7.085 7.667 0.582 27 13 yes 1.625 3 13
1 64 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 TYR QE 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 PHE QB 27 no 100.0 100.0 0.062 0.062 0.000 13 6 no 0.000 0 0
1 67 PHE QD 48 no 60.0 42.3 1.796 4.245 2.449 9 3 yes 1.471 9 24
1 68 LEU QD 3 no 100.0 73.1 15.662 21.432 5.770 37 15 yes 2.839 26 33
1 69 ARG QB 32 no 95.0 0.0 0.000 3.609 3.609 12 4 no 0.030 0 0
1 69 ARG QD 80 no 0.0 0.0 0.000 4.474 4.474 6 4 no 0.016 0 0
1 69 ARG QG 56 no 100.0 76.6 4.006 5.231 1.224 8 4 no 0.000 0 0
1 70 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.109 0 0
1 70 LEU QD 4 no 100.0 99.4 4.889 4.921 0.031 31 14 no 0.703 0 1
1 71 TYR QB 40 no 95.0 95.0 0.369 0.388 0.019 10 2 no 0.060 0 0
1 71 TYR QD 34 yes 90.0 91.9 20.708 22.542 1.834 12 6 yes 2.185 10 14
1 72 VAL QG 31 no 100.0 83.6 12.315 14.739 2.424 12 4 yes 2.582 6 6
1 73 ASP QB 72 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.172 0 0
1 75 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 VAL QG 9 no 100.0 93.9 12.742 13.571 0.829 21 8 yes 1.507 10 11
1 88 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QG 16 no 95.0 62.7 2.090 3.331 1.241 17 3 no 0.847 0 2
1 90 TYR QB 38 no 95.0 97.5 0.236 0.242 0.006 11 8 no 0.085 0 0
1 90 TYR QD 14 no 55.0 21.5 3.862 17.996 14.134 18 7 yes 3.096 70 103
1 90 TYR QE 107 no 55.0 18.4 0.653 3.551 2.898 4 3 yes 3.293 5 13
1 91 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 92 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 93 ILE QG 17 no 100.0 100.0 0.077 0.077 0.000 17 6 no 0.000 0 0
1 94 GLN QB 39 no 100.0 100.0 0.439 0.439 0.000 10 0 no 0.016 0 0
1 94 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 GLN QG 24 no 70.0 100.0 0.521 0.521 0.000 13 3 no 0.039 0 0
1 95 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 ASP QB 36 no 100.0 100.0 0.451 0.451 0.000 11 1 no 0.021 0 0
1 98 LEU QB 20 no 100.0 100.0 0.649 0.649 0.000 15 8 no 0.000 0 0
1 98 LEU QD 1 no 100.0 82.3 23.499 28.567 5.068 48 27 yes 1.392 5 23
1 99 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 99 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 100 GLU QB 85 no 100.0 99.9 0.146 0.146 0.000 5 1 no 0.057 0 0
1 100 GLU QG 44 no 100.0 99.9 1.703 1.705 0.002 10 4 no 0.103 0 0
1 101 LYS QB 37 no 100.0 100.0 1.358 1.359 0.001 11 4 no 0.087 0 0
1 101 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 102 VAL QG 2 no 100.0 66.1 28.802 43.549 14.748 44 23 yes 1.984 15 16
1 103 LYS QB 53 no 100.0 99.7 1.089 1.092 0.003 8 3 no 0.000 0 0
1 103 LYS QD 69 no 100.0 93.8 0.029 0.031 0.002 6 1 no 0.103 0 0
1 103 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
1 103 LYS QG 12 no 100.0 100.0 0.288 0.288 0.000 18 6 no 0.001 0 0
1 104 ASP QB 84 no 100.0 100.0 1.792 1.792 0.000 5 1 no 0.087 0 0
1 105 LYS QB 25 no 100.0 98.3 1.000 1.018 0.018 13 5 no 0.000 0 0
1 105 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 LYS QG 30 no 100.0 66.4 2.594 3.905 1.311 12 4 no 0.000 0 0
1 106 PHE QB 29 no 100.0 69.0 2.544 3.689 1.145 12 4 yes 2.051 8 8
1 106 PHE QD 63 yes 100.0 100.0 15.556 15.558 0.002 7 4 no 0.062 0 0
1 106 PHE QE 59 yes 100.0 80.2 10.069 12.557 2.489 8 5 no 0.036 0 0
1 108 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_