Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426831 | 2hg7 RC | 7224 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hg7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 20
_Stereo_assign_list.Total_e_low_states 0.416
_Stereo_assign_list.Total_e_high_states 29.339
_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 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 58 no 100.0 67.3 0.096 0.143 0.047 5 0 no 0.301 0 0
1 3 LEU QD 1 no 100.0 100.0 1.776 1.776 0.000 33 10 no 0.029 0 0
1 4 TYR QB 41 no 100.0 99.9 0.085 0.085 0.000 7 2 no 0.031 0 0
1 5 ASP QB 23 no 100.0 96.1 0.166 0.173 0.007 9 2 no 0.110 0 0
1 7 ILE QG 14 no 100.0 99.9 0.828 0.829 0.001 11 2 no 0.060 0 0
1 10 LYS QB 13 no 100.0 99.7 0.357 0.358 0.001 11 2 no 0.079 0 0
1 10 LYS QD 32 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.270 0 0
1 10 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 11 TYR QB 40 no 100.0 99.8 0.571 0.572 0.001 7 0 no 0.055 0 0
1 12 PRO QB 77 no 100.0 98.6 0.370 0.376 0.005 2 0 no 0.123 0 0
1 12 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QB 31 no 100.0 97.6 0.691 0.708 0.017 8 2 no 0.168 0 0
1 13 ASN QD 66 no 100.0 99.4 0.500 0.503 0.003 4 2 no 0.161 0 0
1 15 VAL QG 7 no 100.0 100.0 2.549 2.550 0.001 17 4 no 0.077 0 0
1 16 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.069 0 0
1 17 ARG QB 54 no 100.0 100.0 0.330 0.330 0.000 6 2 no 0.002 0 0
1 17 ARG QG 30 no 100.0 98.8 0.302 0.306 0.004 8 2 no 0.252 0 0
1 18 LYS QB 29 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.157 0 0
1 18 LYS QD 53 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.077 0 0
1 18 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 21 GLU QB 64 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.153 0 0
1 22 LEU QB 47 no 100.0 96.0 0.105 0.109 0.004 6 0 no 0.107 0 0
1 22 LEU QD 4 no 100.0 100.0 1.907 1.908 0.001 23 4 no 0.069 0 0
1 23 ARG QG 63 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.222 0 0
1 24 ASN QB 34 no 85.0 98.8 0.168 0.170 0.002 8 3 no 0.144 0 0
1 24 ASN QD 55 no 100.0 99.6 0.842 0.845 0.003 6 3 no 0.106 0 0
1 25 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 27 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.050 0 0
1 27 ASN QD 60 no 100.0 99.9 0.256 0.256 0.000 5 2 no 0.050 0 0
1 28 GLY QA 69 no 80.0 96.5 0.006 0.006 0.000 3 0 no 0.051 0 0
1 30 TYR QB 65 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.108 0 0
1 31 ILE QG 9 no 15.0 99.9 0.007 0.007 0.000 12 6 no 0.011 0 0
1 33 LYS QD 38 no 100.0 0.0 0.000 0.023 0.023 8 4 no 0.214 0 0
1 33 LYS QE 68 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.112 0 0
1 33 LYS QG 10 no 0.0 0.0 0.000 0.018 0.018 12 8 no 0.122 0 0
1 34 TRP QB 19 no 100.0 100.0 0.380 0.380 0.000 10 2 no 0.042 0 0
1 35 ASN QB 28 no 85.0 99.5 0.502 0.504 0.002 8 2 no 0.150 0 0
1 35 ASN QD 22 no 100.0 99.5 0.388 0.390 0.002 9 2 no 0.150 0 0
1 36 LEU QB 8 no 100.0 99.3 0.846 0.852 0.006 12 0 no 0.073 0 0
1 36 LEU QD 3 no 100.0 100.0 0.080 0.080 0.000 25 0 no 0.009 0 0
1 37 ARG QB 57 no 100.0 100.0 0.255 0.255 0.000 5 0 no 0.000 0 0
1 37 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PRO QB 75 no 30.0 98.2 0.001 0.001 0.000 2 0 no 0.014 0 0
1 39 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 40 LEU QB 71 no 100.0 97.4 0.416 0.427 0.011 3 1 no 0.127 0 0
1 40 LEU QD 6 no 100.0 100.0 3.316 3.316 0.000 19 6 no 0.045 0 0
1 41 PRO QB 24 no 100.0 99.3 0.156 0.157 0.001 9 4 no 0.077 0 0
1 41 PRO QD 15 no 90.0 98.2 0.242 0.247 0.004 11 6 no 0.214 0 0
1 41 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 43 GLN QB 33 no 100.0 80.9 0.154 0.191 0.036 8 3 no 0.366 0 0
1 43 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.062 0 0
1 43 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QB 27 no 100.0 98.3 0.569 0.579 0.010 8 0 no 0.186 0 0
1 45 GLU QG 43 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.488 0 0
1 46 LEU QB 39 no 100.0 98.6 0.824 0.836 0.012 7 0 no 0.124 0 0
1 46 LEU QD 2 no 100.0 100.0 2.472 2.472 0.000 32 14 no 0.029 0 0
1 47 GLU QG 16 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.089 0 0
1 50 TRP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 51 GLU QB 18 no 100.0 94.0 0.469 0.499 0.030 10 2 no 0.251 0 0
1 51 GLU QG 17 no 100.0 79.4 0.197 0.248 0.051 10 2 no 0.449 0 0
1 52 GLU QB 21 no 100.0 100.0 0.983 0.984 0.000 9 2 no 0.054 0 0
1 52 GLU QG 12 no 100.0 99.0 0.403 0.407 0.004 11 2 no 0.093 0 0
1 53 LEU QB 42 no 100.0 100.0 0.329 0.329 0.000 6 0 no 0.000 0 0
1 53 LEU QD 5 no 100.0 100.0 2.873 2.873 0.000 22 4 no 0.016 0 0
1 54 GLN QB 25 no 80.0 96.0 0.321 0.334 0.013 8 0 no 0.188 0 0
1 54 GLN QE 59 no 20.0 92.0 0.013 0.014 0.001 5 2 no 0.094 0 0
1 55 LYS QB 11 no 100.0 98.6 0.345 0.350 0.005 11 2 no 0.158 0 0
1 55 LYS QD 74 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.157 0 0
1 55 LYS QG 50 no 100.0 98.5 0.174 0.177 0.003 6 2 no 0.159 0 0
1 56 ASN QB 36 no 0.0 0.0 0.000 0.009 0.009 8 4 no 0.151 0 0
1 56 ASN QD 35 no 100.0 97.0 0.302 0.311 0.009 8 4 no 0.151 0 0
1 57 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 PRO QB 73 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 58 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 59 TYR QB 61 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.136 0 0
1 60 GLU QB 72 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
stop_
save_