NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
454131 |
2ytx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ytx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.592
_Stereo_assign_list.Total_e_high_states 53.207
_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 10 MET QB 16 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.270 0 0
1 10 MET QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 83 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.171 0 0
1 13 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 CYS QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 20 GLN QB 11 yes 100.0 99.7 1.395 1.399 0.004 9 5 no 0.109 0 0
1 20 GLN QE 18 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 20 GLN QG 49 no 100.0 0.0 0.000 0.351 0.351 4 4 no 0.040 0 0
1 22 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 26 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 MET QG 79 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.134 0 0
1 27 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PHE QB 45 no 100.0 0.0 0.000 1.255 1.255 4 2 yes 0.967 0 10
1 33 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 24 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.595 0 1
1 35 ARG QD 74 no 0.0 0.0 0.000 12.818 12.818 2 0 yes 4.491 37 39
1 37 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LYS QB 30 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.188 0 0
1 40 LYS QE 48 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.188 0 0
1 40 LYS QG 22 no 0.0 0.0 0.000 0.026 0.026 6 0 no 0.279 0 0
1 41 GLU QB 9 no 85.0 44.4 2.654 5.981 3.327 9 2 yes 3.086 18 33
1 41 GLU QG 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0
1 42 ILE QG 20 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.048 0 0
1 43 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.043 0 0
1 44 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PHE QB 19 no 100.0 79.4 1.014 1.276 0.263 7 2 no 0.675 0 7
1 50 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 LEU QD 3 no 100.0 0.0 0.000 0.251 0.251 20 10 no 0.675 0 7
1 54 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QD 13 no 0.0 0.0 0.000 0.050 0.050 8 0 no 0.295 0 0
1 57 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 61 ASP QB 8 no 100.0 0.0 0.000 0.009 0.009 10 8 no 0.000 0 0
1 62 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 63 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 69 ARG QB 43 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.000 0 0
1 69 ARG QD 86 no 100.0 0.0 0.000 0.077 0.077 2 2 no 0.553 0 1
1 72 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 12 no 90.0 98.6 1.207 1.224 0.017 8 0 no 0.391 0 0
1 73 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 2 no 100.0 94.1 17.512 18.606 1.094 21 6 yes 1.440 11 21
1 77 ASP QB 58 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.093 0 0
1 78 VAL QG 5 no 100.0 0.0 0.000 0.014 0.014 12 0 no 0.293 0 0
1 79 ARG QB 27 no 0.0 0.0 0.000 0.006 0.006 6 4 no 0.175 0 0
1 79 ARG QD 46 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.137 0 0
1 79 ARG QG 57 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.381 0 0
1 80 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LEU QD 4 no 100.0 0.0 0.000 0.109 0.109 18 8 no 0.541 0 2
1 81 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 81 LEU QD 1 no 100.0 91.9 8.652 9.416 0.763 38 19 yes 0.799 0 30
1 82 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QD 10 no 100.0 90.8 0.180 0.199 0.018 9 4 no 0.136 0 0
1 82 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLN QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 83 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ILE QG 32 no 0.0 0.0 0.000 0.062 0.062 4 0 no 0.360 0 0
1 88 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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