NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
374645 |
1ehx   |
4589 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ehx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.472
_Stereo_assign_list.Total_e_high_states 0.472
_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 GLN QB 36 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 3 ASP QB 57 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.181 0 0
1 4 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASN QD 8 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.072 0 0
1 8 PRO QB 35 no 100.0 0.0 0.000 0.077 0.077 6 0 no 0.422 0 0
1 8 PRO QD 24 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.084 0 0
1 11 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 12 SER QB 17 no 95.0 0.0 0.000 0.003 0.003 8 0 no 0.144 0 0
1 14 LYS QB 34 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.258 0 0
1 17 SER QB 16 no 0.0 0.0 0.000 0.031 0.031 8 0 no 0.202 0 0
1 18 PHE QB 15 no 100.0 0.0 0.000 0.050 0.050 8 0 no 0.269 0 0
1 20 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 22 LYS QB 33 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.105 0 0
1 23 ILE QG 38 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.076 0 0
1 25 LEU QB 54 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.297 0 0
1 27 PRO QB 71 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.127 0 0
1 27 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 27 PRO QG 52 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.252 0 0
1 28 ASN QB 11 no 95.0 0.0 0.000 0.001 0.001 10 4 no 0.048 0 0
1 29 GLY QA 23 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.058 0 0
1 30 ASN QB 13 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.213 0 0
1 30 ASN QD 4 no 95.0 0.0 0.000 0.000 0.000 14 8 no 0.048 0 0
1 32 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 33 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.089 0 0
1 33 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 34 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ILE QG 3 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.198 0 0
1 37 GLU QB 69 no 100.0 0.0 0.000 0.052 0.052 2 0 no 0.445 0 0
1 38 LEU QB 5 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.176 0 0
1 39 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 41 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 42 GLN QB 2 no 0.0 0.0 0.000 0.031 0.031 14 4 no 0.188 0 0
1 42 GLN QE 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.071 0 0
1 42 GLN QG 22 no 5.0 0.0 0.000 0.019 0.019 8 4 no 0.232 0 0
1 43 TYR QB 1 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.011 0 0
1 45 LYS QB 31 no 5.0 0.0 0.000 0.009 0.009 6 0 no 0.177 0 0
1 46 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QB 21 no 0.0 0.0 0.000 0.007 0.007 8 4 no 0.212 0 0
1 48 ASN QD 20 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
1 49 GLU QB 30 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 52 LEU QB 7 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.141 0 0
1 56 TYR QB 29 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.115 0 0
1 56 TYR QD 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 58 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 61 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 61 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLU QG 48 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 63 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QB 65 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.218 0 0
1 66 LYS QD 9 no 0.0 0.0 0.000 0.016 0.016 10 4 no 0.228 0 0
1 68 LEU QB 6 no 0.0 0.0 0.000 0.007 0.007 10 0 no 0.188 0 0
1 70 PHE QB 27 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.087 0 0
1 71 ASP QB 46 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.144 0 0
1 72 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLY QA 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.086 0 0
1 75 GLY QA 64 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.128 0 0
1 77 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 78 ASN QB 44 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.217 0 0
1 78 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 79 PRO QB 18 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.084 0 0
1 80 LYS QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 87 PRO QB 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 87 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 87 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QB 25 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.202 0 0
1 88 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 89 ASP QB 39 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.096 0 0
1 90 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 91 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 91 PRO QD 59 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.222 0 0
1 94 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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