Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382935 | 1jrm RC | 5104 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jrm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 12.422
_Stereo_assign_list.Total_e_high_states 12.422
_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 ILE QG 96 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.090 0 0
1 4 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 51 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.053 0 0
1 6 CYS QB 76 no 100.0 0.0 0.000 0.058 0.058 4 0 no 0.241 0 0
1 7 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 8 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 34 no 100.0 0.0 0.000 0.563 0.563 8 0 yes 0.529 0 1
1 12 ASP QB 23 no 100.0 0.0 0.000 0.499 0.499 10 4 no 0.343 0 0
1 13 ASP QB 2 no 100.0 0.0 0.000 0.254 0.254 18 4 no 0.475 0 0
1 14 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 74 no 100.0 0.0 0.000 0.349 0.349 4 0 yes 0.561 0 1
1 15 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 ASN QB 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.042 0 0
1 18 ILE QG 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.034 0 0
1 19 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 10 no 100.0 0.0 0.000 0.215 0.215 14 8 no 0.396 0 0
1 22 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 33 no 100.0 0.0 0.000 0.098 0.098 8 0 no 0.313 0 0
1 27 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLY QA 50 no 100.0 0.0 0.000 0.239 0.239 6 0 no 0.489 0 0
1 30 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 32 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 GLU QG 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.040 0 0
1 42 LYS QB 21 no 100.0 0.0 0.000 0.248 0.248 10 4 no 0.498 0 0
1 42 LYS QG 66 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.089 0 0
1 43 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 HIS QB 87 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.161 0 0
1 53 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 53 ASN QD 25 no 100.0 0.0 0.000 0.004 0.004 10 8 no 0.062 0 0
1 54 ARG QD 53 no 100.0 0.0 0.000 0.113 0.113 6 4 no 0.336 0 0
1 54 ARG QG 41 no 100.0 0.0 0.000 0.113 0.113 8 4 no 0.336 0 0
1 55 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QB 63 no 100.0 0.0 0.000 0.091 0.091 4 0 no 0.264 0 0
1 58 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PHE QB 40 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.161 0 0
1 61 SER QB 19 no 100.0 0.0 0.000 0.089 0.089 10 0 no 0.292 0 0
1 62 GLU QB 20 no 100.0 0.0 0.000 0.188 0.188 10 4 no 0.323 0 0
1 62 GLU QG 39 no 100.0 0.0 0.000 0.028 0.028 8 4 no 0.153 0 0
1 64 PHE QB 18 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.057 0 0
1 65 GLY QA 62 no 100.0 0.0 0.000 0.251 0.251 4 0 no 0.397 0 0
1 66 ARG QB 47 no 100.0 0.0 0.000 0.111 0.111 6 0 no 0.254 0 0
1 66 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 67 ASP QB 14 no 100.0 0.0 0.000 1.031 1.031 12 4 yes 0.898 0 1
1 68 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 69 GLU QB 13 no 100.0 0.0 0.000 0.095 0.095 12 4 no 0.309 0 0
1 70 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 72 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 74 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 75 LYS QB 44 no 100.0 0.0 0.000 0.174 0.174 6 0 no 0.298 0 0
1 77 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QB 84 no 100.0 0.0 0.000 0.073 0.073 2 0 no 0.270 0 0
1 79 LYS QB 43 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.113 0 0
1 79 LYS QG 61 no 100.0 0.0 0.000 0.054 0.054 4 0 no 0.233 0 0
1 81 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QB 37 no 100.0 0.0 0.000 0.149 0.149 8 4 no 0.386 0 0
1 82 ARG QG 52 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.025 0 0
1 84 GLN QB 6 no 100.0 0.0 0.000 1.101 1.101 14 4 yes 0.646 0 2
1 84 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLY QA 11 no 100.0 0.0 0.000 1.822 1.822 12 4 yes 0.878 0 2
1 86 MET QB 31 no 100.0 0.0 0.000 0.341 0.341 8 0 no 0.492 0 0
1 86 MET QG 5 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.031 0 0
1 87 GLY QA 42 no 100.0 0.0 0.000 0.065 0.065 6 0 no 0.253 0 0
1 88 ARG QB 30 no 100.0 0.0 0.000 0.279 0.279 8 0 no 0.458 0 0
1 90 LEU QB 29 no 100.0 0.0 0.000 1.721 1.721 8 0 yes 1.056 1 2
1 92 LEU QB 17 no 100.0 0.0 0.000 0.131 0.131 10 0 no 0.321 0 0
1 93 LYS QB 16 no 100.0 0.0 0.000 0.908 0.908 10 0 yes 0.644 0 1
1 94 LEU QB 28 no 100.0 0.0 0.000 0.093 0.093 8 0 no 0.281 0 0
1 95 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 97 GLU QB 27 no 100.0 0.0 0.000 0.617 0.617 8 0 yes 0.508 0 2
1 97 GLU QG 59 no 100.0 0.0 0.000 0.073 0.073 4 0 no 0.212 0 0
1 98 LYS QB 24 no 100.0 0.0 0.000 0.088 0.088 10 8 no 0.297 0 0
1 98 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 98 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 100 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
stop_
save_