Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484533 | 2ifs RC | 15020 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ifs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 36.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13785.484
_Stereo_assign_list.Total_e_high_states 13785.486
_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 7 TYR QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 8 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.046 0 0
1 9 HIS QB 43 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.000 0 0
1 11 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 12 SER QB 24 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.136 0 0
1 13 ASP QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 14 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.071 0 0
1 14 LEU QD 1 no 70.0 0.0 0.000 694.765 694.765 32 16 yes 13.929 120 120
1 15 PRO QD 5 no 0.0 0.0 0.000 522.587 522.587 10 8 yes 18.232 40 40
1 15 PRO QG 23 no 20.0 0.0 0.000 931.237 931.237 6 0 yes 18.700 80 80
1 16 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 17 PRO QD 10 no 100.0 0.0 0.000 2721.002 2721.001 8 4 yes 43.583 40 40
1 17 PRO QG 62 no 0.0 0.0 0.000 2697.453 2697.452 2 0 yes 45.486 40 40
1 18 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 19 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 22 GLN QB 9 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.123 0 0
1 22 GLN QE 25 no 0.0 0.0 0.000 183.918 183.918 6 4 yes 12.720 40 40
1 25 LYS QB 40 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 25 LYS QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 25 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QB 2 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.049 0 0
1 28 PRO QD 58 no 100.0 0.0 0.000 231.464 231.464 2 0 yes 12.260 40 40
1 30 LYS QG 8 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.075 0 0
1 31 LEU QB 39 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.144 0 0
1 31 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ASN QB 57 no 100.0 0.0 0.001 2530.262 2530.261 2 0 yes 46.852 40 40
1 78 LYS QB 38 no 100.0 0.0 0.000 0.081 0.081 4 0 no 0.428 0 0
1 80 CYS QB 37 no 100.0 0.0 0.000 1737.077 1737.077 4 0 yes 33.081 40 40
1 85 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLN QB 52 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.256 0 0
1 96 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 97 LEU QB 20 no 95.0 0.0 0.000 33.384 33.384 6 0 yes 5.670 40 41
1 97 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 ASP QB 18 no 100.0 0.0 0.000 2.884 2.884 6 0 yes 3.041 25 29
1 103 LYS QB 17 no 100.0 0.0 0.000 1.452 1.452 6 0 yes 1.100 5 51
1 106 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 36 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.179 0 0
1 109 TRP QB 16 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.402 0 0
1 114 TYR QB 35 no 100.0 0.0 0.000 505.727 505.727 4 0 yes 17.588 40 40
1 116 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 ASN QB 34 no 0.0 0.0 0.000 184.880 184.880 4 0 yes 11.099 40 40
1 120 ASN QD 33 no 100.0 0.0 0.000 0.110 0.110 4 0 no 0.497 0 0
1 122 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ARG QD 7 no 5.0 0.0 0.000 91.534 91.534 8 0 yes 7.648 58 83
1 125 TYR QB 45 no 100.0 0.0 0.000 91.142 91.142 2 0 yes 8.074 40 40
1 126 PHE QB 3 no 85.0 0.0 0.000 82.125 82.125 10 0 yes 5.974 107 118
1 138 LEU QB 6 no 95.0 0.0 0.000 305.627 305.627 8 0 yes 11.141 80 80
1 139 ASN QB 32 no 0.0 0.0 0.000 6.504 6.504 4 0 yes 3.314 32 35
1 140 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 ASN QB 31 no 0.0 0.0 0.000 37.550 37.550 4 0 yes 5.970 40 40
1 144 GLU QB 30 no 100.0 0.0 0.000 0.332 0.332 4 0 yes 0.735 0 17
1 145 GLU QB 29 no 100.0 0.0 0.000 0.118 0.118 4 0 no 0.594 0 4
1 151 LYS QB 28 no 100.0 0.0 0.000 93.556 93.556 4 0 yes 7.975 40 58
1 155 ASP QB 15 no 100.0 0.0 0.000 93.219 93.219 6 0 yes 7.827 40 68
1 156 LEU QB 14 no 0.0 0.0 0.000 5.393 5.393 6 0 yes 3.098 24 34
1 157 LEU QB 27 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
stop_
save_