Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
459043 | 2kvv RC | 16795 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvv
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.035
_Stereo_assign_list.Total_e_high_states 98.271
_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 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 TRP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 MET QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 VAL QG 3 no 100.0 100.0 19.049 19.049 0.000 28 3 no 0.026 0 0
1 13 GLU QB 22 no 100.0 99.8 0.130 0.130 0.000 10 0 no 0.052 0 0
1 13 GLU QG 10 no 100.0 100.0 0.355 0.355 0.000 15 0 no 0.000 0 0
1 14 LYS QB 26 no 100.0 99.7 1.365 1.369 0.004 10 6 no 0.135 0 0
1 14 LYS QD 15 no 100.0 99.9 3.368 3.373 0.004 13 9 no 0.135 0 0
1 14 LYS QE 27 no 100.0 99.9 0.179 0.179 0.000 10 7 no 0.044 0 0
1 14 LYS QG 14 no 100.0 100.0 1.361 1.361 0.000 13 6 no 0.024 0 0
1 16 LEU QB 7 no 100.0 100.0 0.436 0.436 0.000 18 4 no 0.000 0 0
1 16 LEU QD 2 no 100.0 100.0 9.527 9.527 0.001 39 6 no 0.067 0 0
1 17 MET QB 13 no 100.0 100.0 0.662 0.662 0.000 14 2 no 0.025 0 0
1 17 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 VAL QG 5 no 100.0 100.0 27.682 27.683 0.001 23 8 no 0.075 0 0
1 19 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 19 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 21 GLY QA 42 no 45.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 22 LEU QB 8 no 100.0 100.0 0.745 0.745 0.000 17 5 no 0.000 0 0
1 22 LEU QD 1 no 100.0 100.0 13.956 13.958 0.003 46 14 no 0.086 0 0
1 23 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 26 GLN QE 96 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.073 0 0
1 26 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 GLU QB 21 no 100.0 100.0 1.095 1.095 0.000 11 5 no 0.024 0 0
1 28 GLU QG 16 no 100.0 100.0 0.020 0.020 0.000 12 2 no 0.000 0 0
1 29 SER QB 30 no 100.0 99.6 0.021 0.021 0.000 8 2 no 0.040 0 0
1 30 TYR QB 29 no 100.0 100.0 0.091 0.091 0.000 8 1 no 0.000 0 0
1 31 ARG QB 19 no 100.0 100.0 2.399 2.399 0.000 11 1 no 0.000 0 0
1 31 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
1 32 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLY QA 35 no 90.0 38.9 0.001 0.003 0.002 6 0 no 0.171 0 0
1 35 TRP QB 32 no 80.0 95.2 0.108 0.114 0.006 7 2 no 0.192 0 0
1 36 ILE QG 17 no 70.0 100.0 0.897 0.897 0.000 12 3 no 0.040 0 0
1 37 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 4 no 100.0 100.0 2.048 2.049 0.000 23 4 no 0.040 0 0
1 40 HIS QB 12 no 100.0 99.4 0.228 0.230 0.001 15 2 no 0.101 0 0
1 41 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 42 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.072 0 0
1 43 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 43 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 6 no 100.0 99.9 5.575 5.578 0.003 20 0 no 0.134 0 0
1 46 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LYS QE 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 50 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QB 18 no 100.0 99.7 0.667 0.669 0.002 12 4 no 0.108 0 0
1 52 LEU QD 20 no 100.0 99.9 1.974 1.975 0.001 11 4 no 0.073 0 0
1 53 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 53 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 59 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 TYR QB 41 no 100.0 100.0 0.754 0.754 0.000 5 1 no 0.027 0 0
1 62 GLU QB 23 no 100.0 99.9 2.580 2.582 0.002 10 3 no 0.149 0 0
1 62 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 11 no 100.0 98.9 0.067 0.068 0.001 15 2 no 0.111 0 0
1 68 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LEU QD 9 no 100.0 100.0 0.896 0.897 0.000 16 4 no 0.063 0 0
1 72 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
stop_
save_