Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
525805 | 2lbf RC | 17557 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 19.6
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 14.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 36.859
_Stereo_assign_list.Total_e_high_states 1085.123
_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 SER QB 51 yes 80.0 60.3 0.392 0.650 0.258 6 0 no 0.810 0 4
1 4 VAL QG 27 no 100.0 99.9 9.576 9.581 0.005 13 1 no 0.116 0 0
1 6 GLU QB 92 no 10.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 7 LEU QB 45 yes 100.0 99.9 5.143 5.150 0.007 7 0 no 0.086 0 0
1 7 LEU QD 9 no 100.0 94.6 24.373 25.773 1.401 29 4 no 0.158 0 0
1 11 TYR QD 14 yes 100.0 100.0 86.575 86.583 0.008 22 2 no 0.052 0 0
1 11 TYR QE 15 yes 100.0 99.9 105.767 105.852 0.085 21 4 no 0.165 0 0
1 14 LEU QB 47 no 100.0 96.1 0.030 0.032 0.001 7 3 no 0.065 0 0
1 14 LEU QD 12 no 100.0 85.9 16.201 18.856 2.655 25 7 yes 1.361 11 20
1 16 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LEU QD 8 no 100.0 99.9 21.691 21.714 0.022 29 0 no 0.173 0 0
1 18 ASP QB 60 no 100.0 100.0 3.299 3.300 0.001 5 0 no 0.059 0 0
1 21 VAL QG 22 no 100.0 99.9 18.117 18.135 0.019 14 0 no 0.180 0 0
1 23 VAL QG 26 no 100.0 99.9 30.343 30.366 0.023 13 0 no 0.145 0 0
1 26 ASP QB 75 no 40.0 10.8 0.026 0.242 0.215 2 0 no 0.544 0 6
1 27 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LYS QD 89 no 90.0 70.9 0.234 0.331 0.096 1 0 no 0.981 0 1
1 27 LYS QE 88 yes 90.0 91.7 0.665 0.724 0.060 1 0 no 0.768 0 1
1 28 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 LEU QD 11 no 100.0 100.0 11.686 11.686 0.000 26 2 no 0.028 0 0
1 32 ILE QG 46 yes 100.0 99.3 0.193 0.195 0.001 7 1 no 0.065 0 0
1 33 LYS QB 50 yes 80.0 99.8 0.963 0.965 0.002 6 0 no 0.102 0 0
1 37 VAL QG 7 no 100.0 99.2 27.694 27.925 0.231 30 6 no 0.821 0 1
1 39 VAL QG 2 no 100.0 99.8 44.017 44.095 0.078 41 5 no 0.418 0 0
1 44 PRO QB 73 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.140 0 0
1 44 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 LEU QB 28 no 100.0 100.0 0.788 0.788 0.000 12 0 no 0.000 0 0
1 46 LEU QD 10 no 100.0 99.9 55.890 55.919 0.030 26 1 no 0.427 0 0
1 47 PHE QB 35 no 90.0 74.0 0.331 0.447 0.116 10 2 no 0.000 0 0
1 49 LYS QB 72 yes 100.0 100.0 1.281 1.281 0.000 2 0 no 0.000 0 0
1 49 LYS QG 63 yes 100.0 100.0 4.314 4.314 0.000 4 0 no 0.044 0 0
1 51 LEU QD 19 no 90.0 86.7 10.144 11.705 1.561 18 8 yes 2.538 2 4
1 54 VAL QG 58 no 100.0 99.8 10.698 10.715 0.017 5 0 no 0.191 0 0
1 56 ILE QG 49 no 100.0 100.0 0.493 0.493 0.000 6 0 no 0.000 0 0
1 58 SER QB 86 no 70.0 54.5 0.248 0.455 0.207 1 0 yes 0.865 0 7
1 59 LEU QB 30 no 100.0 98.7 2.638 2.674 0.036 11 0 no 0.167 0 0
1 59 LEU QD 6 no 100.0 99.5 39.858 40.046 0.189 30 5 yes 1.078 1 1
1 60 ILE QG 34 yes 100.0 99.9 2.220 2.221 0.001 10 0 no 0.066 0 0
2 4 TYR QB 40 no 60.0 61.8 0.210 0.339 0.129 9 8 no 0.546 0 2
2 4 TYR QD 62 yes 100.0 99.9 11.483 11.495 0.012 5 2 no 0.149 0 0
2 4 TYR QE 37 yes 100.0 100.0 32.754 32.754 0.000 10 6 no 0.000 0 0
2 5 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 7 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 TYR QD 24 no 100.0 100.0 64.714 64.741 0.027 14 5 no 0.285 0 0
2 8 TYR QE 29 no 100.0 99.9 67.348 67.409 0.061 12 4 no 0.231 0 0
2 9 LEU QB 39 no 100.0 92.2 1.519 1.648 0.129 9 3 no 0.474 0 0
2 9 LEU QD 3 no 100.0 99.9 41.155 41.178 0.022 41 8 no 0.177 0 0
2 10 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 LEU QD 5 no 90.0 89.1 24.746 27.758 3.013 35 11 yes 1.589 4 15
2 13 LEU QB 33 no 60.0 12.5 0.006 0.051 0.044 10 0 no 0.354 0 0
2 13 LEU QD 16 no 100.0 89.5 22.831 25.514 2.682 20 6 yes 1.317 10 20
2 14 GLY QA 38 no 20.0 52.1 0.227 0.435 0.209 9 0 no 0.387 0 0
2 16 ASN QD 57 no 100.0 99.8 1.986 1.990 0.005 5 0 no 0.176 0 0
2 19 PRO QD 56 yes 100.0 100.0 2.677 2.677 0.000 5 0 no 0.000 0 0
2 20 SER QB 70 no 100.0 100.0 0.050 0.050 0.000 2 0 no 0.302 0 0
2 22 LYS QB 55 no 100.0 98.8 5.250 5.314 0.064 5 0 no 0.292 0 0
2 22 LYS QG 83 no 100.0 48.1 0.002 0.004 0.002 1 0 no 0.109 0 0
2 23 ASP QB 44 no 70.0 83.4 0.137 0.164 0.027 7 0 no 0.494 0 0
2 24 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 25 LYS QD 36 no 70.0 79.1 2.474 3.128 0.654 10 3 yes 1.414 14 23
2 25 LYS QE 48 yes 90.0 92.5 4.477 4.840 0.363 6 0 no 0.985 0 6
2 26 LYS QB 31 no 60.0 82.6 2.730 3.303 0.573 10 0 yes 1.509 19 35
2 26 LYS QE 82 no 60.0 18.6 0.056 0.299 0.243 1 0 yes 1.106 1 3
2 26 LYS QG 81 no 90.0 77.3 0.000 0.001 0.000 1 0 no 0.078 0 0
2 27 ILE QG 65 yes 100.0 100.0 3.480 3.480 0.000 4 1 no 0.008 0 0
2 28 LEU QB 54 no 50.0 100.0 0.012 0.012 0.000 5 0 no 0.000 0 0
2 28 LEU QD 20 no 100.0 74.9 46.661 62.310 15.649 17 6 no 0.035 0 0
2 30 SER QB 41 no 70.0 83.6 1.499 1.794 0.295 8 2 yes 1.715 7 14
2 31 VAL QG 1 no 100.0 100.0 16.413 16.418 0.005 48 0 no 0.144 0 0
2 33 ILE QG 64 no 90.0 86.7 0.734 0.846 0.112 4 1 no 0.839 0 1
2 34 GLU QB 69 no 100.0 100.0 1.572 1.572 0.000 2 0 no 0.000 0 0
2 39 ARG QD 61 no 100.0 100.0 0.464 0.464 0.000 5 2 no 0.000 0 0
2 39 ARG QG 23 yes 100.0 88.3 19.981 22.641 2.660 14 2 no 0.183 0 0
2 40 LEU QD 4 no 100.0 99.8 50.059 50.181 0.122 37 3 no 0.256 0 0
2 41 ASN QD 80 no 100.0 99.9 2.185 2.188 0.002 1 0 no 0.096 0 0
2 43 VAL QG 13 no 100.0 99.5 30.491 30.655 0.164 24 10 no 0.546 0 2
2 44 ILE QG 79 no 40.0 68.3 0.175 0.256 0.081 1 0 no 0.377 0 0
2 46 GLU QB 66 yes 100.0 100.0 2.102 2.102 0.000 3 0 no 0.023 0 0
2 46 GLU QG 68 no 60.0 32.1 0.070 0.218 0.148 2 0 no 0.835 0 1
2 47 LEU QD 18 no 80.0 95.9 3.709 3.867 0.158 18 3 no 0.743 0 3
2 50 LYS QD 78 no 100.0 100.0 0.647 0.647 0.000 1 0 no 0.000 0 0
2 52 ILE QG 52 no 100.0 100.0 0.794 0.794 0.000 6 1 no 0.000 0 0
2 53 GLU QB 67 yes 100.0 100.0 0.617 0.617 0.000 2 0 no 0.000 0 0
2 53 GLU QG 43 no 80.0 84.8 3.491 4.116 0.625 7 0 yes 1.251 2 7
2 55 VAL QG 17 no 100.0 99.5 8.795 8.843 0.048 19 3 no 0.231 0 0
2 56 ILE QG 53 no 100.0 99.2 1.022 1.030 0.009 5 0 no 0.156 0 0
2 60 ILE QG 42 no 100.0 100.0 3.717 3.717 0.000 7 0 no 0.055 0 0
2 62 LYS QD 77 no 30.0 41.8 0.120 0.287 0.167 1 0 yes 1.063 2 3
2 63 LEU QD 21 no 100.0 99.9 21.590 21.612 0.023 16 3 no 0.139 0 0
2 66 VAL QG 25 no 90.0 83.6 5.134 6.139 1.006 13 0 yes 1.204 5 10
stop_
save_