Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585138 | 2mbz RC | 19421 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.109
_Stereo_assign_list.Total_e_high_states 32.424
_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 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 38 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.410 0 0
1 4 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 5 LEU QD 2 no 90.0 89.1 0.425 0.476 0.052 28 6 no 0.340 0 0
1 7 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 8 no 100.0 46.9 0.000 0.000 0.000 10 4 no 0.032 0 0
1 9 GLU QG 22 no 100.0 0.0 0.000 0.065 0.065 6 0 no 0.464 0 0
1 10 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 10 LYS QE 28 no 60.0 95.9 0.247 0.258 0.011 5 0 no 0.173 0 0
1 10 LYS QG 36 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.127 0 0
1 11 PHE QB 20 no 100.0 94.9 0.744 0.784 0.040 6 0 no 0.198 0 0
1 12 GLU QG 64 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.196 0 0
1 13 VAL QG 3 no 100.0 99.8 6.754 6.769 0.015 26 10 no 0.293 0 0
1 14 PHE QB 29 no 100.0 0.0 0.000 0.001 0.001 5 3 no 0.058 0 0
1 15 GLY QA 15 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.117 0 0
1 17 PHE QB 45 no 100.0 100.0 0.001 0.001 0.000 3 3 no 0.058 0 0
1 20 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 23 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 76 no 50.0 98.4 0.079 0.080 0.001 1 0 no 0.114 0 0
1 26 VAL QG 17 no 100.0 87.7 0.038 0.043 0.005 7 0 no 0.243 0 0
1 28 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 TYR QB 74 no 90.0 100.0 0.401 0.401 0.000 1 0 no 0.000 0 0
1 38 GLN QB 23 no 100.0 0.0 0.000 0.020 0.020 6 4 no 0.350 0 0
1 38 GLN QE 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 38 GLN QG 40 no 100.0 0.0 0.000 0.016 0.016 4 4 no 0.222 0 0
1 40 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 42 LYS QB 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 46 TYR QB 56 no 100.0 98.7 1.524 1.545 0.020 2 0 no 0.160 0 0
1 48 LYS QB 44 no 40.0 94.0 0.028 0.030 0.002 3 0 no 0.124 0 0
1 48 LYS QE 39 no 0.0 0.0 0.000 0.004 0.004 4 2 no 0.193 0 0
1 48 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.040 0 0
1 49 GLU QB 35 no 70.0 83.3 0.518 0.622 0.104 4 0 no 0.304 0 0
1 50 ASP QB 27 no 100.0 32.4 0.013 0.041 0.028 5 0 no 0.242 0 0
1 51 TRP QB 5 no 100.0 100.0 0.237 0.237 0.000 12 4 no 0.024 0 0
1 53 ARG QG 55 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.071 0 0
1 56 ASP QB 26 no 80.0 91.6 0.334 0.364 0.030 5 0 no 0.381 0 0
1 63 ARG QB 73 no 100.0 93.4 0.845 0.905 0.060 1 0 no 0.398 0 0
1 65 PHE QB 18 no 70.0 24.5 0.032 0.131 0.099 7 2 no 0.397 0 0
1 66 VAL QG 1 no 100.0 92.9 2.212 2.382 0.170 30 3 no 0.397 0 0
1 68 LEU QB 14 no 100.0 97.0 0.345 0.356 0.011 8 0 no 0.141 0 0
1 68 LEU QD 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 70 ASP QB 53 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.219 0 0
1 72 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 GLU QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 74 PRO QB 52 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.125 0 0
1 77 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 50 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.126 0 0
1 81 MET QB 11 no 100.0 99.8 3.326 3.333 0.007 9 2 no 0.210 0 0
1 81 MET QG 71 no 80.0 100.0 0.504 0.504 0.000 1 0 no 0.000 0 0
1 85 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 87 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 88 ARG QB 70 no 100.0 87.6 0.099 0.113 0.014 1 0 no 0.174 0 0
1 93 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASN QB 13 no 100.0 99.2 1.559 1.571 0.012 8 0 no 0.164 0 0
1 95 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TYR QB 9 no 100.0 0.0 0.000 0.036 0.036 10 8 no 0.350 0 0
1 100 TYR QB 24 no 100.0 100.0 0.116 0.116 0.000 5 0 no 0.000 0 0
1 102 MET QB 47 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.235 0 0
1 103 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LEU QB 69 no 100.0 97.8 0.247 0.252 0.006 1 0 no 0.116 0 0
1 106 LEU QD 46 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.195 0 0
1 119 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 127 LEU QB 7 no 80.0 63.4 0.160 0.252 0.092 10 1 no 0.274 0 0
1 130 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 131 MET QB 43 no 90.0 99.8 0.800 0.801 0.001 3 0 no 0.119 0 0
1 132 ARG QG 68 no 100.0 99.9 2.152 2.155 0.003 1 0 no 0.088 0 0
1 133 ASP QB 10 no 90.0 97.5 1.166 1.196 0.030 9 0 no 0.441 0 0
1 138 ASN QB 4 no 100.0 98.4 2.074 2.106 0.033 15 2 no 0.210 0 0
1 140 VAL QG 6 no 100.0 100.0 4.201 4.201 0.001 11 0 no 0.048 0 0
1 142 HIS QB 19 no 100.0 98.4 0.068 0.069 0.001 6 0 no 0.098 0 0
2 3 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 GLY QA 30 no 100.0 86.2 0.067 0.077 0.011 4 0 no 0.130 0 0
stop_
save_