Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424905 | 2ga7 RC | 7068 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ga7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.792
_Stereo_assign_list.Total_e_high_states 90.933
_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 2 ASP QB 35 no 100.0 95.8 0.140 0.146 0.006 8 4 no 0.107 0 0
1 3 SER QB 22 no 100.0 99.7 1.628 1.633 0.005 9 0 no 0.114 0 0
1 7 PHE QB 10 no 76.7 88.7 0.181 0.204 0.023 14 2 no 0.191 0 0
1 8 ILE QG 53 no 16.7 70.0 0.018 0.026 0.008 5 0 no 0.154 0 0
1 9 ILE QG 25 no 100.0 98.3 1.235 1.257 0.021 9 1 no 0.217 0 0
1 10 ASP QB 16 no 100.0 87.8 0.301 0.343 0.042 11 5 no 0.236 0 0
1 11 GLY QA 65 no 20.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 MET QB 59 no 86.7 99.8 2.384 2.388 0.004 4 1 no 0.119 0 0
1 15 LYS QD 69 no 56.7 88.9 0.104 0.117 0.013 2 0 no 0.292 0 0
1 16 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 CYS QB 56 no 100.0 98.3 1.560 1.586 0.027 5 3 no 0.230 0 0
1 18 VAL QG 7 no 40.0 93.7 0.625 0.668 0.042 16 5 no 0.230 0 0
1 20 ASN QB 21 no 96.7 97.6 0.382 0.391 0.010 10 4 no 0.273 0 0
1 20 ASN QD 15 no 96.7 99.8 1.356 1.359 0.003 11 5 no 0.110 0 0
1 22 GLU QB 30 no 43.3 89.8 0.156 0.173 0.018 8 1 no 0.191 0 0
1 22 GLU QG 50 no 76.7 94.7 0.312 0.329 0.018 6 1 no 0.347 0 0
1 25 LEU QB 28 no 96.7 97.2 0.396 0.408 0.011 9 4 no 0.416 0 0
1 25 LEU QD 8 no 90.0 99.5 2.447 2.460 0.013 16 7 no 0.229 0 0
1 26 SER QB 44 no 56.7 55.3 0.020 0.036 0.016 7 3 no 0.282 0 0
1 30 TYR QB 74 no 90.0 99.6 0.198 0.198 0.001 1 0 no 0.128 0 0
1 31 VAL QG 5 no 100.0 99.9 10.806 10.814 0.007 23 6 no 0.118 0 0
1 32 SER QB 34 no 63.3 97.3 0.347 0.356 0.010 8 3 no 0.135 0 0
1 33 SER QB 20 no 86.7 98.2 1.590 1.619 0.029 10 4 no 0.220 0 0
1 34 ILE QG 14 no 100.0 98.7 2.700 2.735 0.035 11 5 no 0.416 0 0
1 35 VAL QG 24 no 100.0 98.2 1.305 1.328 0.023 9 1 no 0.173 0 0
1 36 VAL QG 6 no 90.0 99.5 4.336 4.360 0.024 21 2 no 0.224 0 0
1 37 SER QB 51 no 100.0 99.4 0.604 0.607 0.004 6 2 no 0.148 0 0
1 38 LEU QB 43 no 100.0 96.7 0.148 0.153 0.005 7 3 no 0.115 0 0
1 38 LEU QD 27 no 100.0 99.7 2.666 2.674 0.008 9 4 no 0.136 0 0
1 39 GLU QB 32 no 93.3 99.0 0.577 0.582 0.006 8 2 no 0.141 0 0
1 39 GLU QG 41 no 90.0 91.8 0.073 0.079 0.007 7 2 no 0.099 0 0
1 40 ASN QB 33 no 6.7 90.8 0.046 0.051 0.005 8 3 no 0.148 0 0
1 40 ASN QD 66 no 93.3 90.0 0.643 0.715 0.071 3 1 yes 1.306 1 1
1 41 ARG QB 42 no 30.0 89.1 0.017 0.019 0.002 7 3 no 0.157 0 0
1 41 ARG QD 19 no 100.0 99.2 1.150 1.159 0.009 10 3 no 0.165 0 0
1 41 ARG QG 58 no 53.3 83.8 0.019 0.022 0.004 4 0 no 0.162 0 0
1 42 SER QB 47 no 53.3 92.8 0.061 0.066 0.005 6 0 no 0.141 0 0
1 45 VAL QG 3 no 100.0 100.0 15.505 15.506 0.001 25 7 no 0.080 0 0
1 46 VAL QG 9 no 100.0 99.8 2.825 2.831 0.006 16 9 no 0.107 0 0
1 47 TYR QB 11 no 100.0 99.7 0.185 0.186 0.001 14 9 no 0.123 0 0
1 48 ASN QB 52 no 63.3 99.9 0.561 0.561 0.001 5 0 no 0.077 0 0
1 48 ASN QD 73 no 46.7 100.0 0.361 0.362 0.000 1 0 no 0.046 0 0
1 50 SER QB 64 no 50.0 72.6 0.014 0.019 0.005 3 0 no 0.134 0 0
1 52 VAL QG 72 no 40.0 55.3 0.000 0.001 0.000 1 0 no 0.034 0 0
1 54 PRO QB 63 no 80.0 99.6 0.101 0.101 0.000 3 0 no 0.056 0 0
1 54 PRO QD 46 no 100.0 99.3 0.472 0.475 0.003 6 0 no 0.076 0 0
1 54 PRO QG 62 no 100.0 99.5 0.199 0.200 0.001 3 0 no 0.080 0 0
1 55 GLU QG 38 no 50.0 90.3 0.070 0.078 0.008 7 0 no 0.162 0 0
1 56 SER QB 40 no 93.3 99.6 2.693 2.704 0.011 7 2 no 0.184 0 0
1 57 LEU QB 39 no 80.0 99.3 0.082 0.083 0.001 7 2 no 0.048 0 0
1 57 LEU QD 1 no 100.0 99.7 5.668 5.683 0.014 31 14 no 0.193 0 0
1 58 ARG QB 37 no 100.0 100.0 0.011 0.011 0.000 7 0 no 0.161 0 0
1 58 ARG QG 45 no 63.3 98.0 0.249 0.254 0.005 6 0 no 0.155 0 0
1 59 LYS QB 49 no 96.7 98.6 0.252 0.256 0.004 6 1 no 0.097 0 0
1 59 LYS QD 54 no 100.0 99.5 0.653 0.657 0.004 5 1 no 0.126 0 0
1 62 GLU QB 23 no 36.7 57.3 0.018 0.032 0.014 9 1 no 0.273 0 0
1 62 GLU QG 31 no 36.7 97.0 0.237 0.244 0.007 8 2 no 0.136 0 0
1 64 VAL QG 4 no 100.0 99.7 9.326 9.359 0.032 24 6 no 0.560 0 1
1 65 SER QB 13 no 96.7 96.1 0.301 0.313 0.012 13 8 no 0.317 0 0
1 66 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QD 48 no 100.0 99.8 1.481 1.483 0.002 6 1 no 0.101 0 0
1 66 PRO QG 67 no 100.0 100.0 1.498 1.498 0.000 2 0 no 0.029 0 0
1 68 LEU QB 17 no 26.7 98.6 0.270 0.274 0.004 11 6 no 0.180 0 0
1 68 LEU QD 12 no 100.0 98.5 0.393 0.399 0.006 13 7 no 0.152 0 0
1 69 TYR QB 26 no 100.0 99.6 1.588 1.595 0.007 9 2 no 0.159 0 0
1 70 ARG QB 18 no 90.0 89.7 0.108 0.120 0.012 11 7 no 0.137 0 0
1 70 ARG QD 60 no 86.7 98.8 1.302 1.318 0.016 4 2 no 0.236 0 0
1 70 ARG QG 55 no 100.0 92.1 0.078 0.084 0.007 5 2 no 0.114 0 0
1 71 VAL QG 2 no 100.0 98.4 2.421 2.460 0.040 26 5 no 0.251 0 0
1 72 SER QB 36 no 20.0 98.1 0.181 0.185 0.004 7 0 no 0.165 0 0
1 73 ILE QG 29 no 70.0 95.9 0.462 0.482 0.020 8 0 no 0.155 0 0
1 75 SER QB 57 no 16.7 57.8 0.010 0.018 0.008 4 0 no 0.209 0 0
1 76 GLU QG 70 no 3.3 96.7 0.011 0.011 0.000 1 0 no 0.076 0 0
1 77 VAL QG 61 no 43.3 90.8 0.024 0.027 0.002 3 0 no 0.175 0 0
stop_
save_