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 |
|
|
419606 |
2ed1   |
11153 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ed1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.004
_Stereo_assign_list.Total_e_high_states 234.756
_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 VAL QG 28 no 100.0 100.0 8.025 8.025 0.000 12 0 no 0.026 0 0
1 11 ARG QB 48 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.081 0 0
1 11 ARG QD 30 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.091 0 0
1 11 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 12 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 12 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 13 VAL QG 3 no 100.0 100.0 23.953 23.953 0.000 35 2 no 0.031 0 0
1 14 LYS QB 19 no 100.0 100.0 2.128 2.128 0.000 15 3 no 0.009 0 0
1 14 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 16 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 18 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 19 CYS QB 22 no 100.0 100.0 2.064 2.064 0.000 13 0 no 0.002 0 0
1 20 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 20 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 23 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 23 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 GLU QB 17 no 100.0 100.0 5.298 5.298 0.000 17 2 no 0.002 0 0
1 26 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 27 LEU QB 12 no 100.0 100.0 0.757 0.757 0.000 19 6 no 0.000 0 0
1 27 LEU QD 2 no 100.0 100.0 15.309 15.309 0.000 43 14 no 0.036 0 0
1 29 PHE QB 13 no 100.0 100.0 3.004 3.004 0.000 19 9 no 0.010 0 0
1 30 ILE QG 21 no 100.0 100.0 4.481 4.481 0.000 14 8 no 0.002 0 0
1 31 GLU QB 35 no 100.0 100.0 1.915 1.915 0.000 10 0 no 0.001 0 0
1 31 GLU QG 23 no 100.0 100.0 1.201 1.201 0.000 13 2 no 0.000 0 0
1 32 GLY QA 26 no 100.0 100.0 5.053 5.053 0.000 13 5 no 0.007 0 0
1 33 GLU QB 10 no 100.0 100.0 1.238 1.238 0.000 23 8 no 0.000 0 0
1 33 GLU QG 9 no 100.0 100.0 0.946 0.946 0.000 23 7 no 0.004 0 0
1 34 VAL QG 8 no 100.0 100.0 21.639 21.639 0.000 25 5 no 0.003 0 0
1 35 ILE QG 31 no 100.0 100.0 0.643 0.643 0.000 12 3 no 0.000 0 0
1 36 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 37 VAL QG 1 no 100.0 100.0 34.247 34.248 0.000 43 14 no 0.013 0 0
1 39 GLY QA 41 no 100.0 100.0 1.884 1.884 0.000 9 2 no 0.019 0 0
1 40 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 40 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 41 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 41 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 42 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 44 GLU QB 36 no 100.0 100.0 0.564 0.564 0.000 10 1 no 0.025 0 0
1 44 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 TRP QB 15 no 100.0 100.0 2.763 2.763 0.000 18 5 no 0.004 0 0
1 46 TRP QB 16 no 100.0 100.0 0.623 0.623 0.000 18 6 no 0.008 0 0
1 47 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 48 GLY QA 46 no 100.0 100.0 0.967 0.967 0.000 8 1 no 0.011 0 0
1 49 HIS QB 11 no 100.0 100.0 2.351 2.351 0.000 20 5 no 0.005 0 0
1 50 ILE QG 32 no 100.0 100.0 1.938 1.938 0.000 12 4 no 0.003 0 0
1 51 GLU QB 40 no 100.0 100.0 2.068 2.068 0.000 9 2 no 0.001 0 0
1 51 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 GLN QB 33 no 100.0 100.0 1.831 1.831 0.000 12 6 no 0.012 0 0
1 53 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.072 0 0
1 56 ARG QD 18 no 100.0 100.0 2.263 2.263 0.000 17 7 no 0.003 0 0
1 57 LYS QB 25 no 100.0 100.0 2.513 2.513 0.000 13 5 no 0.005 0 0
1 58 GLY QA 24 no 100.0 100.0 0.712 0.712 0.000 13 4 no 0.004 0 0
1 59 VAL QG 5 no 100.0 100.0 24.190 24.190 0.000 31 11 no 0.004 0 0
1 61 PRO QB 29 no 100.0 100.0 1.225 1.225 0.000 12 1 no 0.000 0 0
1 61 PRO QD 20 no 100.0 100.0 1.112 1.112 0.000 14 0 no 0.003 0 0
1 61 PRO QG 34 no 100.0 100.0 0.986 0.986 0.000 11 2 no 0.000 0 0
1 62 VAL QG 6 no 100.0 100.0 13.562 13.562 0.000 30 4 no 0.003 0 0
1 63 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 64 PHE QB 14 no 100.0 100.0 2.361 2.361 0.000 18 5 no 0.002 0 0
1 65 VAL QG 4 no 100.0 100.0 17.701 17.701 0.000 33 4 no 0.009 0 0
1 66 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 67 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.038 0 0
1 68 LEU QB 57 no 100.0 100.0 0.630 0.630 0.000 6 2 no 0.005 0 0
1 68 LEU QD 7 no 100.0 100.0 20.605 20.605 0.000 27 7 no 0.001 0 0
stop_
save_
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