Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615897 | 5b7x RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5b7x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 85.542
_Stereo_assign_list.Total_e_high_states 113.476
_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 GLU QB 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.192 0 0
1 6 GLU QB 31 no 10.0 76.7 0.003 0.004 0.001 4 0 no 0.103 0 0
1 8 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 16 ARG QB 30 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.113 0 0
1 16 ARG QD 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 17 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 18 CYS QB 33 no 100.0 99.9 3.340 3.342 0.002 4 1 no 0.074 0 0
1 19 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PHE QD 60 no 100.0 97.7 0.126 0.129 0.003 2 0 no 0.135 0 0
1 21 PHE QD 68 no 100.0 100.0 1.041 1.041 0.000 1 0 no 0.000 0 0
1 22 TYR QB 7 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.052 0 0
1 24 ARG QG 44 no 15.0 22.3 0.001 0.005 0.004 3 0 no 0.179 0 0
1 25 ASP QB 27 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.208 0 0
1 27 ASP QB 26 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.176 0 0
1 28 GLY QA 25 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.122 0 0
1 29 LYS QB 59 no 80.0 94.1 0.125 0.133 0.008 2 0 no 0.216 0 0
1 29 LYS QD 58 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 34 GLN QB 24 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.112 0 0
1 35 LEU QB 23 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.254 0 0
1 35 LEU QD 1 no 100.0 99.8 1.518 1.521 0.004 7 2 no 0.101 0 0
1 36 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QB 32 no 45.0 99.0 0.157 0.159 0.002 4 1 no 0.074 0 0
1 38 LEU QD 21 no 95.0 100.0 0.996 0.996 0.000 4 0 no 0.020 0 0
1 39 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 LEU QB 42 no 100.0 100.0 0.095 0.095 0.000 3 0 no 0.000 0 0
1 42 LEU QD 20 no 25.0 98.3 0.027 0.028 0.000 4 0 no 0.058 0 0
1 43 GLY QA 19 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.142 0 0
1 46 PRO QB 57 no 95.0 97.7 0.205 0.210 0.005 2 0 no 0.094 0 0
1 46 PRO QD 56 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.238 0 0
1 46 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 41 no 80.0 99.6 0.300 0.301 0.001 3 0 no 0.099 0 0
1 51 VAL QG 66 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.027 0 0
1 52 ASN QB 8 no 100.0 99.9 1.949 1.951 0.002 5 1 no 0.101 0 0
1 54 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ILE QG 52 no 35.0 67.2 0.102 0.152 0.050 2 0 no 0.503 0 1
1 62 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 16 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.140 0 0
1 65 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QB 51 no 75.0 48.0 0.224 0.467 0.242 2 0 no 0.781 0 7
1 68 GLU QG 69 no 25.0 99.6 0.084 0.084 0.000 1 1 no 0.051 0 0
1 72 LEU QD 65 no 85.0 99.9 0.370 0.370 0.000 1 0 no 0.053 0 0
1 73 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QG 64 no 70.0 8.5 7.744 91.302 83.558 1 0 yes 10.463 20 20
1 84 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 40 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.079 0 0
1 92 PHE QB 2 no 95.0 41.0 0.057 0.140 0.083 6 0 no 0.382 0 0
1 98 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 100 ASP QB 14 no 85.0 95.4 0.012 0.013 0.001 4 0 no 0.050 0 0
1 101 GLY QA 6 no 100.0 80.8 5.003 6.190 1.187 5 0 yes 1.202 20 20
1 102 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 103 ILE QG 37 no 85.0 47.2 0.001 0.002 0.001 3 0 no 0.137 0 0
1 107 ASP QB 36 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 112 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLU QB 35 no 100.0 100.0 0.569 0.569 0.000 3 0 no 0.000 0 0
1 122 GLU QG 5 no 100.0 96.9 2.641 2.725 0.084 5 0 no 0.321 0 0
1 124 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 126 LYS QB 47 no 100.0 83.6 1.006 1.203 0.197 2 0 no 0.579 0 1
1 132 GLY QA 4 no 100.0 96.1 0.238 0.248 0.010 5 0 no 0.176 0 0
1 135 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ASP QB 3 no 10.0 85.2 0.001 0.002 0.000 5 0 no 0.029 0 0
1 140 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 LEU QB 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0
stop_
save_