Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551232 | 2ljk RC | 16413 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljk
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 3
_Stereo_assign_list.Deassign_percentage 4.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.857
_Stereo_assign_list.Total_e_high_states 62.034
_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 16 PRO QB 49 no 100.0 100.0 0.366 0.366 0.000 3 0 no 0.001 0 0
1 18 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 46 no 100.0 99.9 0.194 0.194 0.000 4 0 no 0.027 0 0
1 22 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QB 18 no 100.0 99.9 1.733 1.735 0.002 8 0 no 0.089 0 0
1 28 VAL QG 2 no 100.0 100.0 15.696 15.697 0.001 18 1 no 0.064 0 0
1 29 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 30 GLU QB 15 no 100.0 100.0 2.116 2.117 0.001 9 2 no 0.108 0 0
1 31 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 7 no 100.0 100.0 4.191 4.193 0.002 13 2 no 0.110 0 0
1 35 CYS QB 4 no 100.0 99.9 3.537 3.540 0.003 14 3 no 0.078 0 0
1 37 PHE QB 9 no 100.0 100.0 1.750 1.751 0.000 11 0 no 0.058 0 0
1 38 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 TYR QB 6 no 100.0 92.4 1.846 1.998 0.152 13 1 yes 1.585 1 2
1 42 LEU QB 44 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.229 0 0
1 42 LEU QD 25 no 85.0 78.6 1.092 1.388 0.297 7 1 yes 1.320 2 4
1 43 GLU QB 48 no 90.0 82.4 0.320 0.388 0.068 3 0 no 0.899 0 2
1 43 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 44 LEU QB 31 no 100.0 100.0 0.788 0.788 0.000 5 0 no 0.037 0 0
1 44 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 50 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 51 GLN QE 23 no 85.0 96.6 0.345 0.357 0.012 7 0 no 0.448 0 0
1 51 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 16 no 100.0 100.0 2.836 2.836 0.000 8 0 no 0.037 0 0
1 58 GLU QB 19 no 100.0 100.0 1.260 1.260 0.000 8 1 no 0.006 0 0
1 59 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.065 0 0
1 62 GLY QA 20 no 100.0 99.6 0.928 0.932 0.003 8 2 no 0.128 0 0
1 63 GLY QA 65 no 100.0 100.0 0.274 0.274 0.000 2 0 no 0.000 0 0
1 65 GLY QA 24 no 100.0 99.6 1.005 1.009 0.004 7 1 no 0.242 0 0
1 67 PHE QB 14 no 100.0 100.0 0.700 0.700 0.000 9 0 no 0.022 0 0
1 68 GLU QB 13 no 100.0 100.0 1.340 1.340 0.000 10 2 no 0.038 0 0
1 69 ILE QG 10 no 100.0 94.8 1.449 1.528 0.080 11 1 no 0.022 0 0
1 70 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QD 3 no 100.0 99.9 0.808 0.809 0.001 16 0 no 0.057 0 0
1 74 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 1 no 85.0 89.1 8.766 9.839 1.073 21 5 yes 1.794 6 12
1 77 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 78 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 79 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 27 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 81 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QG 40 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.236 0 0
1 82 ASN QB 22 no 95.0 89.8 0.875 0.975 0.100 7 0 no 0.992 0 2
1 82 ASN QD 39 no 95.0 99.9 1.171 1.173 0.001 4 0 no 0.138 0 0
1 84 GLY QA 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.157 0 0
1 85 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 12 no 100.0 99.5 1.744 1.752 0.009 10 1 no 0.421 0 0
1 88 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QG 73 no 100.0 0.0 0.000 0.009 0.009 2 2 no 0.425 0 0
1 90 ASP QB 8 no 95.0 96.6 0.671 0.694 0.024 13 3 no 0.425 0 0
1 91 LEU QB 26 no 100.0 100.0 0.307 0.307 0.000 6 0 no 0.030 0 0
1 92 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 93 GLU QB 30 no 100.0 100.0 1.189 1.190 0.000 5 0 no 0.053 0 0
1 93 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ILE QG 21 no 100.0 100.0 0.443 0.443 0.000 7 0 no 0.002 0 0
1 96 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 97 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 100 ASN QB 5 no 100.0 100.0 0.438 0.438 0.000 14 4 no 0.009 0 0
1 100 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 104 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 107 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 109 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 111 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_