Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444032 | 2kga RC | 16200 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kga
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 7.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.227
_Stereo_assign_list.Total_e_high_states 60.951
_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 66 no 100.0 99.9 0.225 0.225 0.000 15 6 no 0.031 0 0
1 4 LEU QD 22 yes 100.0 99.6 2.972 2.983 0.011 28 18 no 0.476 0 0
1 5 LEU QB 9 no 100.0 96.1 0.566 0.589 0.023 42 29 no 0.445 0 0
1 5 LEU QD 38 no 45.0 81.7 0.664 0.814 0.149 23 14 no 0.975 0 5
1 9 ASP QB 27 no 60.0 71.0 0.281 0.396 0.115 26 11 yes 1.657 3 4
1 10 LEU QB 21 no 95.0 97.6 0.308 0.316 0.008 28 15 no 0.236 0 0
1 10 LEU QD 3 no 95.0 94.0 2.736 2.912 0.176 58 35 yes 1.164 1 4
1 11 ARG QB 97 no 10.0 81.5 0.003 0.003 0.001 2 1 no 0.109 0 0
1 11 ARG QD 87 no 100.0 100.0 0.003 0.003 0.000 7 2 no 0.235 0 0
1 11 ARG QG 30 no 70.0 21.5 0.000 0.001 0.001 25 11 no 0.087 0 0
1 12 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 ARG QG 68 no 75.0 34.2 0.013 0.039 0.026 14 4 no 0.726 0 1
1 14 LEU QB 50 no 100.0 74.7 0.059 0.078 0.020 20 10 no 0.236 0 0
1 14 LEU QD 7 no 50.0 79.9 4.232 5.294 1.062 44 14 yes 2.658 20 25
1 15 VAL QG 12 no 95.0 93.7 0.343 0.366 0.023 36 19 no 0.645 0 1
1 16 GLU QB 54 no 90.0 89.2 0.341 0.382 0.041 19 9 no 0.594 0 2
1 16 GLU QG 73 no 90.0 93.1 0.306 0.329 0.023 12 6 no 0.478 0 0
1 17 SER QB 56 no 35.0 82.0 0.150 0.183 0.033 18 5 no 0.667 0 1
1 19 GLY QA 95 no 10.0 25.4 0.001 0.003 0.002 2 0 no 0.215 0 0
1 20 GLU QB 79 no 10.0 93.4 0.000 0.000 0.000 10 2 no 0.023 0 0
1 20 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 25 ASP QB 86 no 5.0 97.6 0.003 0.003 0.000 7 0 no 0.037 0 0
1 26 LEU QB 69 no 70.0 77.1 0.293 0.381 0.087 14 8 no 0.614 0 3
1 26 LEU QD 8 no 75.0 64.3 1.047 1.630 0.582 43 17 yes 1.701 3 10
1 27 SER QB 83 no 65.0 31.8 0.003 0.008 0.006 8 1 no 0.246 0 0
1 28 GLY QA 91 no 25.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 88 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 30 PHE QB 11 no 45.0 19.8 0.046 0.232 0.186 36 16 no 0.835 0 1
1 31 LEU QB 35 no 50.0 20.3 0.004 0.021 0.017 24 15 no 0.226 0 0
1 31 LEU QD 5 no 70.0 78.9 2.410 3.053 0.643 46 24 yes 1.247 5 14
1 32 ASP QB 81 no 100.0 100.0 0.001 0.001 0.000 10 5 no 0.134 0 0
1 33 LEU QB 58 no 95.0 100.0 0.258 0.258 0.000 18 9 no 0.000 0 0
1 33 LEU QD 17 no 45.0 5.3 0.018 0.339 0.321 29 17 no 0.835 0 11
1 34 ARG QB 29 no 100.0 95.3 1.030 1.081 0.051 26 15 no 0.625 0 2
1 34 ARG QD 46 no 75.0 1.4 0.002 0.133 0.131 21 13 yes 1.013 1 3
1 34 ARG QG 44 no 40.0 67.5 0.053 0.079 0.026 21 10 no 0.624 0 4
1 35 PHE QB 47 no 100.0 100.0 1.100 1.100 0.000 20 7 no 0.004 0 0
1 36 GLU QB 75 no 65.0 75.2 0.020 0.026 0.007 11 4 no 0.180 0 0
1 37 ASP QB 72 no 45.0 84.4 0.209 0.248 0.039 12 4 no 0.625 0 2
1 38 ILE QG 33 no 100.0 100.0 0.624 0.624 0.000 24 4 no 0.039 0 0
1 39 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 TYR QB 14 no 100.0 65.7 0.148 0.225 0.077 34 19 no 0.214 0 0
1 41 ASP QB 53 no 80.0 54.7 0.353 0.645 0.292 19 9 no 0.988 0 8
1 42 SER QB 82 no 45.0 34.4 0.109 0.316 0.208 9 4 no 0.988 0 4
1 43 LEU QB 77 no 100.0 100.0 0.108 0.108 0.000 10 1 no 0.000 0 0
1 43 LEU QD 84 no 45.0 94.3 0.539 0.571 0.033 8 5 no 0.569 0 1
1 45 LEU QB 41 no 20.0 71.9 0.040 0.055 0.016 21 7 no 0.743 0 2
1 45 LEU QD 1 no 85.0 68.6 2.899 4.229 1.330 61 25 yes 2.809 3 15
1 46 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 MET QG 55 no 60.0 39.9 0.039 0.098 0.059 19 11 no 0.367 0 0
1 47 GLU QB 24 no 95.0 96.8 0.723 0.746 0.024 27 19 no 0.414 0 0
1 47 GLU QG 71 no 95.0 76.7 0.187 0.244 0.057 13 5 no 0.686 0 2
1 51 ARG QB 19 no 50.0 69.0 0.027 0.039 0.012 29 19 no 0.449 0 0
1 51 ARG QD 49 no 40.0 25.4 0.024 0.094 0.070 20 9 no 0.866 0 1
1 51 ARG QG 67 no 5.0 100.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 52 LEU QB 20 no 100.0 100.0 0.633 0.633 0.000 28 14 no 0.000 0 0
1 52 LEU QD 4 no 100.0 94.6 5.480 5.794 0.314 50 31 yes 1.496 3 5
1 53 GLU QB 32 no 100.0 100.0 0.285 0.285 0.000 25 17 no 0.000 0 0
1 53 GLU QG 13 no 100.0 95.5 0.177 0.185 0.008 34 18 no 0.372 0 0
1 55 ARG QB 28 no 100.0 99.1 0.474 0.478 0.004 26 13 no 0.000 0 0
1 55 ARG QD 57 no 100.0 88.6 0.004 0.005 0.001 18 9 no 0.140 0 0
1 55 ARG QG 62 no 100.0 100.0 0.019 0.019 0.000 17 11 no 0.445 0 0
1 56 TYR QB 26 no 100.0 100.0 0.334 0.334 0.000 26 9 no 0.024 0 0
1 57 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 VAL QG 10 no 95.0 97.9 0.404 0.413 0.009 41 22 no 0.372 0 0
1 59 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 60 ILE QG 36 no 5.0 100.0 0.000 0.000 0.000 23 10 no 0.000 0 0
1 61 PRO QB 48 no 100.0 100.0 0.449 0.449 0.000 20 8 no 0.000 0 0
1 61 PRO QD 16 no 100.0 100.0 0.298 0.298 0.000 29 12 no 0.031 0 0
1 63 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 64 VAL QG 23 no 100.0 100.0 1.171 1.171 0.000 27 15 no 0.036 0 0
1 66 GLY QA 65 no 30.0 100.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 67 ARG QB 60 no 95.0 98.1 0.002 0.002 0.000 17 3 no 0.206 0 0
1 68 VAL QG 6 no 75.0 71.4 0.403 0.564 0.161 45 20 no 0.486 0 0
1 69 ASP QB 61 yes 85.0 44.9 0.118 0.263 0.145 17 7 no 0.941 0 3
1 71 PRO QB 15 no 100.0 88.8 2.623 2.954 0.331 30 17 no 0.127 0 0
1 71 PRO QD 34 no 90.0 99.8 0.044 0.044 0.000 24 11 no 0.031 0 0
1 71 PRO QG 39 no 100.0 99.9 0.526 0.526 0.000 23 15 no 0.077 0 0
1 72 ARG QB 40 no 30.0 94.5 0.089 0.095 0.005 22 13 no 0.141 0 0
1 72 ARG QD 59 no 95.0 50.9 0.001 0.002 0.001 18 12 no 0.046 0 0
1 72 ARG QG 51 no 100.0 39.1 0.000 0.000 0.000 20 12 no 0.141 0 0
1 72 ARG QH1 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 ARG QH2 93 no 75.0 1.5 0.000 0.001 0.001 3 3 no 0.045 0 0
1 73 GLU QB 42 no 100.0 100.0 1.393 1.393 0.000 21 9 no 0.044 0 0
1 73 GLU QG 76 no 20.0 99.9 0.036 0.036 0.000 10 1 no 0.018 0 0
1 74 LEU QB 25 no 100.0 100.0 1.083 1.083 0.000 26 9 no 0.044 0 0
1 74 LEU QD 94 no 10.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 75 LEU QB 37 no 100.0 96.4 0.127 0.132 0.005 23 14 no 0.037 0 0
1 75 LEU QD 2 no 100.0 98.7 8.035 8.141 0.106 59 40 no 0.944 0 4
1 76 ASP QB 78 no 10.0 94.3 0.094 0.099 0.006 10 2 no 0.257 0 0
1 77 LEU QB 64 no 100.0 98.5 0.258 0.262 0.004 16 6 no 0.138 0 0
1 77 LEU QD 63 no 30.0 100.0 0.441 0.441 0.000 17 13 no 0.128 0 0
1 78 ILE QG 52 no 100.0 100.0 0.374 0.374 0.000 19 4 no 0.111 0 0
1 79 ASN QB 43 no 95.0 89.6 0.098 0.109 0.011 21 10 no 0.476 0 0
1 79 ASN QD 18 no 90.0 61.9 0.195 0.315 0.120 29 19 no 0.939 0 4
1 80 GLY QA 98 no 100.0 100.0 0.557 0.558 0.000 1 0 no 0.054 0 0
1 82 LEU QB 45 no 100.0 100.0 0.249 0.249 0.000 21 11 no 0.001 0 0
1 82 LEU QD 31 no 100.0 100.0 1.709 1.709 0.000 25 16 no 0.111 0 0
1 84 GLU QB 70 no 55.0 67.0 0.017 0.025 0.008 13 5 no 0.303 0 0
1 84 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
stop_
save_