Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425641 | 2gpf RC | 7075 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gpf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.119
_Stereo_assign_list.Total_e_high_states 110.887
_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 VAL QG 44 no 30.0 100.0 0.048 0.048 0.000 11 3 no 0.012 0 0
1 5 PHE QB 56 no 30.0 100.0 0.048 0.048 0.000 7 3 no 0.012 0 0
1 6 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ARG QB 40 no 5.0 100.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 7 ARG QD 33 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.115 0 0
1 7 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 8 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 ASP QB 55 no 5.0 94.4 0.005 0.005 0.000 7 1 no 0.069 0 0
1 10 ILE QG 34 no 30.0 100.0 0.014 0.014 0.000 13 0 no 0.000 0 0
1 11 GLN QB 20 no 100.0 100.0 2.198 2.199 0.001 17 9 no 0.087 0 0
1 11 GLN QE 29 no 100.0 99.9 0.715 0.715 0.001 15 12 no 0.077 0 0
1 11 GLN QG 21 no 100.0 99.6 0.463 0.464 0.002 17 10 no 0.114 0 0
1 13 GLN QB 7 no 100.0 100.0 0.868 0.868 0.000 28 16 no 0.010 0 0
1 13 GLN QE 9 no 100.0 99.8 0.274 0.274 0.000 24 14 no 0.058 0 0
1 13 GLN QG 6 no 100.0 100.0 3.413 3.414 0.000 28 11 no 0.062 0 0
1 14 VAL QG 1 no 100.0 100.0 29.463 29.465 0.002 56 13 no 0.086 0 0
1 15 VAL QG 2 no 100.0 100.0 15.346 15.346 0.000 51 19 no 0.035 0 0
1 16 VAL QG 3 no 100.0 100.0 29.802 29.805 0.003 42 12 no 0.103 0 0
1 17 ASN QB 52 no 70.0 99.9 0.507 0.508 0.001 9 4 no 0.087 0 0
1 17 ASN QD 64 no 100.0 99.8 0.611 0.612 0.001 4 0 no 0.137 0 0
1 18 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 42 no 65.0 98.3 0.117 0.119 0.002 12 5 no 0.159 0 0
1 19 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 20 GLU QB 38 no 85.0 98.1 0.292 0.297 0.006 13 6 no 0.172 0 0
1 20 GLU QG 45 no 20.0 90.4 0.004 0.005 0.000 11 5 no 0.083 0 0
1 21 GLN QB 49 no 35.0 84.0 0.018 0.022 0.004 10 4 no 0.146 0 0
1 21 GLN QE 67 no 60.0 99.7 0.256 0.257 0.001 4 4 no 0.087 0 0
1 22 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 23 SER QB 51 no 100.0 100.0 0.184 0.184 0.000 9 3 no 0.010 0 0
1 25 TRP QB 37 no 100.0 100.0 1.596 1.596 0.000 13 4 no 0.028 0 0
1 26 PRO QB 11 no 100.0 99.9 2.250 2.252 0.001 20 4 no 0.081 0 0
1 26 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 27 GLU QB 18 no 75.0 99.5 0.374 0.376 0.002 17 5 no 0.097 0 0
1 27 GLU QG 48 no 60.0 99.9 0.120 0.120 0.000 10 4 no 0.051 0 0
1 28 TYR QB 46 no 50.0 85.5 0.044 0.051 0.007 10 0 no 0.139 0 0
1 29 LYS QB 13 no 40.0 99.9 0.143 0.143 0.000 19 5 no 0.040 0 0
1 29 LYS QG 28 no 40.0 99.6 0.069 0.069 0.000 15 6 no 0.041 0 0
1 31 ILE QG 12 no 100.0 99.9 0.588 0.589 0.001 20 5 no 0.071 0 0
1 32 PRO QB 24 no 100.0 100.0 0.805 0.805 0.000 15 4 no 0.041 0 0
1 32 PRO QG 36 no 100.0 100.0 0.238 0.238 0.000 13 4 no 0.000 0 0
1 33 GLN QB 53 no 30.0 24.7 0.000 0.002 0.001 8 1 no 0.124 0 0
1 33 GLN QE 71 no 100.0 99.9 0.382 0.383 0.000 2 1 no 0.070 0 0
1 34 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 TRP QB 22 no 100.0 100.0 1.214 1.214 0.000 16 2 no 0.000 0 0
1 36 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.016 0 0
1 36 ARG QG 19 no 40.0 98.9 0.108 0.109 0.001 17 6 no 0.096 0 0
1 39 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 SER QB 31 no 5.0 98.4 0.005 0.005 0.000 14 4 no 0.024 0 0
1 42 GLY QA 35 no 100.0 99.8 1.522 1.525 0.004 13 2 no 0.117 0 0
1 43 LEU QD 5 no 100.0 99.9 3.138 3.141 0.003 36 12 no 0.103 0 0
1 44 LYS QG 15 no 10.0 97.1 0.013 0.014 0.000 17 3 no 0.081 0 0
1 45 LYS QB 17 no 100.0 95.6 0.093 0.097 0.004 17 4 no 0.107 0 0
1 45 LYS QG 27 no 100.0 99.2 0.081 0.082 0.001 15 6 no 0.069 0 0
1 47 CYS QB 23 no 15.0 90.9 0.099 0.109 0.010 16 3 no 0.303 0 0
1 48 LEU QB 16 no 100.0 99.8 2.569 2.573 0.005 17 4 no 0.107 0 0
1 48 LEU QD 8 no 100.0 98.9 1.775 1.795 0.020 27 8 no 0.311 0 0
1 50 TYR QB 14 no 100.0 100.0 0.786 0.786 0.000 17 3 no 0.022 0 0
1 52 GLU QG 41 no 20.0 99.4 0.109 0.110 0.001 12 2 no 0.094 0 0
1 53 GLU QG 10 no 100.0 99.4 2.195 2.209 0.014 21 3 no 0.226 0 0
1 54 VAL QG 4 no 100.0 99.8 2.963 2.970 0.007 36 7 no 0.154 0 0
1 55 TRP QB 30 no 20.0 100.0 0.004 0.004 0.000 14 4 no 0.002 0 0
1 57 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PRO QB 59 no 100.0 100.0 0.242 0.242 0.000 6 2 no 0.010 0 0
1 60 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 43 no 100.0 0.0 0.000 0.005 0.005 11 3 no 0.120 0 0
1 61 LEU QD 25 no 100.0 0.0 0.000 0.004 0.004 15 5 no 0.229 0 0
1 63 LEU QB 54 no 100.0 100.0 0.254 0.254 0.000 8 4 no 0.000 0 0
1 63 LEU QD 32 no 100.0 100.0 1.805 1.805 0.000 14 6 no 0.010 0 0
1 65 GLN QE 58 no 100.0 99.8 0.386 0.387 0.001 6 0 no 0.072 0 0
1 67 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 ASP QB 68 no 35.0 99.7 0.152 0.152 0.000 3 0 no 0.072 0 0
1 69 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_