NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442794 |
2kdh   |
17243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 30
_Stereo_assign_list.Total_e_low_states 0.014
_Stereo_assign_list.Total_e_high_states 6.170
_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 4 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PHE QB 9 no 96.7 100.0 0.501 0.501 0.000 8 1 no 0.001 0 0
1 13 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0
1 16 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLY QA 19 no 6.7 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 24 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QD 3 no 86.7 99.9 1.679 1.680 0.001 16 4 no 0.115 0 0
1 26 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 4 no 100.0 100.0 1.994 1.994 0.000 15 2 no 0.033 0 0
1 27 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 8 no 56.7 100.0 0.131 0.131 0.000 9 4 no 0.000 0 0
1 28 LEU QD 1 no 66.7 90.9 0.121 0.133 0.012 17 4 no 0.238 0 0
1 29 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 46 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 MET QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.067 0 0
1 49 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 7 no 66.7 100.0 0.148 0.148 0.000 11 2 no 0.000 0 0
1 51 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ASP QB 5 no 100.0 100.0 0.672 0.672 0.000 12 0 no 0.001 0 0
1 53 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 6 no 96.7 100.0 0.752 0.752 0.000 11 0 no 0.014 0 0
1 64 PHE QB 2 no 100.0 100.0 0.158 0.158 0.000 16 3 no 0.001 0 0
1 65 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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