Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581838 | 2m9k RC | 19298 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 12.6
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 50.252
_Stereo_assign_list.Total_e_high_states 205.503
_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 3 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 5 no 73.3 99.7 0.279 0.280 0.001 16 0 no 0.089 0 0
1 6 ARG QD 86 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 8 LEU QD 6 no 6.7 100.0 0.000 0.000 0.000 16 1 no 0.000 0 0
1 9 PHE QB 7 no 100.0 99.8 2.991 2.997 0.006 14 0 no 0.132 0 0
1 10 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 11 SER QB 13 no 100.0 98.7 0.422 0.427 0.005 12 2 no 0.095 0 0
1 12 GLY QA 12 yes 100.0 7.3 0.423 5.802 5.379 12 0 yes 1.854 30 30
1 13 LEU QD 2 no 86.7 3.7 0.187 5.044 4.857 28 11 yes 1.890 30 30
1 14 PRO QD 9 no 60.0 3.5 0.062 1.756 1.694 14 4 no 0.016 0 0
1 15 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASP QB 85 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.126 0 0
1 19 PRO QD 45 no 100.0 100.0 0.318 0.318 0.000 5 0 no 0.024 0 0
1 19 PRO QG 92 no 100.0 100.0 0.487 0.487 0.000 1 0 no 0.000 0 0
1 20 ARG QB 65 no 100.0 0.0 0.000 5.243 5.243 4 2 yes 2.405 4 4
1 20 ARG QD 43 no 100.0 20.2 3.470 17.164 13.693 6 2 no 0.207 0 0
1 21 GLU QB 91 no 13.3 99.1 0.084 0.085 0.001 1 0 no 0.101 0 0
1 21 GLU QG 90 no 6.7 33.9 0.000 0.000 0.000 1 0 no 0.055 0 0
1 22 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.042 0 0
1 23 TYR QB 60 no 100.0 0.0 0.000 0.328 0.328 4 0 yes 1.489 1 6
1 23 TYR QD 67 yes 86.7 83.7 6.332 7.566 1.235 4 3 yes 1.991 4 6
1 23 TYR QE 19 yes 86.7 84.1 15.036 17.889 2.853 10 6 yes 3.992 2 6
1 24 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QD 3 no 100.0 97.1 18.986 19.548 0.562 23 12 no 0.802 0 6
1 25 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QD 64 no 100.0 69.9 2.051 2.934 0.883 4 2 no 0.000 0 0
1 26 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.057 0 0
1 26 PHE QD 66 yes 86.7 87.0 4.583 5.265 0.683 4 3 yes 2.419 2 2
1 26 PHE QE 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 ARG QD 18 no 100.0 0.0 0.000 1.179 1.179 10 6 yes 1.314 1 1
1 28 PRO QD 40 no 100.0 100.0 0.523 0.523 0.000 6 0 no 0.000 0 0
1 29 PHE QB 28 no 100.0 0.0 0.000 2.270 2.270 8 0 yes 1.419 16 30
1 29 PHE QD 20 yes 100.0 100.0 44.242 44.243 0.002 9 0 no 0.071 0 0
1 29 PHE QE 61 yes 100.0 100.0 9.964 9.965 0.001 4 1 no 0.053 0 0
1 30 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLY QA 16 no 100.0 2.6 0.017 0.659 0.642 10 0 yes 0.864 0 14
1 32 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 33 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLY QA 27 no 33.3 98.6 0.002 0.002 0.000 8 0 no 0.020 0 0
1 35 SER QB 8 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.037 0 0
1 36 LEU QB 57 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 36 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 56 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 39 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 43 GLN QG 70 no 13.3 100.0 0.176 0.176 0.000 3 0 no 0.008 0 0
1 44 PRO QD 10 no 73.3 54.8 0.544 0.992 0.448 13 0 yes 0.814 0 12
1 45 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 46 GLY QA 4 no 100.0 99.9 4.124 4.130 0.005 20 2 no 0.102 0 0
1 47 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 VAL QG 1 no 100.0 100.0 0.943 0.943 0.000 30 9 no 0.000 0 0
1 50 PHE QB 11 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.120 0 0
1 51 ASP QB 39 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.091 0 0
1 52 SER QB 55 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.104 0 0
1 53 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QD 38 no 100.0 82.3 0.303 0.368 0.065 6 0 no 0.274 0 0
1 55 GLY QA 54 no 100.0 100.0 2.585 2.585 0.000 4 0 no 0.034 0 0
1 60 LYS QE 53 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.186 0 0
1 61 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 63 LEU QD 14 no 100.0 100.0 3.887 3.887 0.000 12 7 no 0.000 0 0
1 64 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 64 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 65 GLY QA 26 no 100.0 97.9 0.252 0.258 0.005 8 0 no 0.099 0 0
1 66 ILE QG 77 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.100 0 0
1 67 ARG QD 25 no 40.0 86.1 0.126 0.146 0.020 8 0 no 0.199 0 0
1 68 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 68 PHE QD 48 yes 100.0 100.0 2.130 2.130 0.000 5 4 no 0.011 0 0
1 68 PHE QE 46 no 100.0 50.4 8.079 16.031 7.952 5 2 yes 3.905 27 35
1 69 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 70 PRO QD 30 no 100.0 99.4 0.153 0.154 0.001 7 0 no 0.060 0 0
1 72 ASN QB 44 no 6.7 92.7 0.001 0.001 0.000 5 0 no 0.032 0 0
1 72 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 35 no 100.0 100.0 0.667 0.667 0.000 6 0 no 0.027 0 0
1 74 GLN QB 51 no 13.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QE 24 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.152 0 0
1 76 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 78 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 80 PHE QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 80 PHE QD 95 no 33.3 100.0 0.577 0.577 0.000 1 1 no 0.000 0 0
1 82 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 23 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.146 0 0
1 84 ASN QD 22 no 20.0 57.5 0.006 0.011 0.005 8 0 no 0.100 0 0
1 87 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 89 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 20 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 ARG QD 71 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.145 0 0
2 25 LEU QD 47 no 100.0 99.8 4.558 4.567 0.010 5 4 no 0.376 0 0
2 68 PHE QD 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 68 PHE QE 68 yes 100.0 100.0 13.703 13.703 0.000 4 4 no 0.003 0 0
2 69 ASP QB 49 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.153 0 0
2 70 PRO QB 93 yes 100.0 87.9 0.519 0.590 0.071 1 1 no 0.000 0 0
2 70 PRO QD 62 no 100.0 81.8 0.414 0.505 0.092 4 2 no 0.000 0 0
2 76 LEU QD 88 no 66.7 99.9 1.047 1.047 0.001 2 1 no 0.078 0 0
stop_
save_