Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
588429 | 2mtd RC | 25157 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mtd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.978
_Stereo_assign_list.Total_e_high_states 10.332
_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 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QE 74 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.226 0 0
1 10 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 18 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QB 12 no 20.0 27.0 0.012 0.044 0.032 6 0 no 0.309 0 0
1 25 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QD 68 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.445 0 0
1 29 LYS QG 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.105 0 0
1 30 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 66 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.205 0 0
1 32 GLY QA 78 no 70.0 61.1 0.019 0.031 0.012 1 0 no 0.292 0 0
1 33 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 34 LYS QE 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0
1 35 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 38 PHE QB 9 no 100.0 76.6 0.158 0.207 0.049 7 0 no 0.290 0 0
1 40 ASN QB 7 no 80.0 87.2 0.519 0.595 0.076 8 0 no 0.430 0 0
1 45 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 46 LYS QB 16 no 40.0 86.9 0.494 0.568 0.074 5 0 no 0.483 0 0
1 46 LYS QG 63 no 100.0 0.0 0.000 0.053 0.053 2 0 no 0.462 0 0
1 48 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QG 62 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.401 0 0
1 51 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QD 8 no 10.0 13.0 0.001 0.009 0.008 8 4 no 0.271 0 0
1 52 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 63 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QD 26 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.333 0 0
1 67 ARG QG 56 no 0.0 0.0 0.000 0.078 0.078 2 0 no 0.319 0 0
1 69 VAL QG 1 no 100.0 98.9 4.847 4.898 0.051 23 0 no 0.368 0 0
1 74 GLU QB 55 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.231 0 0
1 74 GLU QG 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 77 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LYS QD 52 no 100.0 0.0 0.000 0.074 0.074 2 0 no 0.315 0 0
1 78 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 79 LEU QB 24 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.304 0 0
1 79 LEU QD 23 no 100.0 0.0 0.000 0.070 0.070 4 0 no 0.431 0 0
1 80 LYS QE 50 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.150 0 0
1 80 LYS QG 49 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.128 0 0
1 81 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 81 LYS QG 47 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.340 0 0
1 85 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 88 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TYR QB 10 yes 100.0 91.6 0.189 0.206 0.017 6 0 no 0.386 0 0
1 94 LEU QB 14 no 100.0 98.9 3.094 3.130 0.035 6 2 no 0.260 0 0
1 94 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 MET QB 44 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.298 0 0
1 97 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QG 77 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.281 0 0
1 102 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 110 MET QG 5 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.105 0 0
1 114 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 GLN QB 15 no 100.0 100.0 0.008 0.008 0.000 5 0 no 0.138 0 0
1 119 GLN QG 34 no 90.0 8.9 0.005 0.060 0.054 3 0 no 0.503 0 1
1 122 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 141 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 LEU QD 3 no 0.0 0.0 0.000 0.046 0.046 10 0 no 0.270 0 0
1 154 LEU QD 2 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.088 0 0
1 156 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_