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 |
|
|
462482 |
2eel   |
11218 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eel
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.001
_Stereo_assign_list.Total_e_high_states 263.730
_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 8 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.021 0 0
1 10 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 10 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 19 no 100.0 100.0 2.327 2.327 0.000 18 4 no 0.000 0 0
1 12 PHE QB 17 no 100.0 100.0 0.416 0.416 0.000 18 3 no 0.000 0 0
1 13 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 14 VAL QG 3 no 100.0 100.0 15.426 15.426 0.000 41 9 no 0.006 0 0
1 15 SER QB 49 no 100.0 100.0 0.909 0.909 0.000 10 0 no 0.003 0 0
1 16 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 16 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 18 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 18 no 100.0 100.0 2.983 2.983 0.000 18 4 no 0.022 0 0
1 22 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 45 no 100.0 100.0 2.213 2.213 0.000 11 2 no 0.001 0 0
1 23 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 23 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 23 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.007 0 0
1 26 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 28 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 SER QB 35 no 0.0 0.0 0.000 0.000 0.000 14 6 no 0.011 0 0
1 30 LEU QB 12 no 100.0 100.0 1.118 1.118 0.000 21 11 no 0.000 0 0
1 30 LEU QD 1 no 100.0 100.0 24.742 24.742 0.000 49 15 no 0.008 0 0
1 31 GLN QB 68 no 100.0 100.0 1.110 1.110 0.000 7 0 no 0.000 0 0
1 31 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 32 GLU QG 11 no 100.0 100.0 1.206 1.206 0.000 23 2 no 0.016 0 0
1 33 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 33 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 32 12 no 0.009 0 0
1 34 ILE QG 33 no 100.0 100.0 1.573 1.573 0.000 14 4 no 0.000 0 0
1 36 LYS QB 22 no 100.0 100.0 1.592 1.592 0.000 17 4 no 0.002 0 0
1 36 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 38 LEU QB 26 no 100.0 100.0 2.830 2.830 0.000 16 5 no 0.002 0 0
1 38 LEU QD 9 no 100.0 100.0 30.041 30.041 0.000 26 8 no 0.040 0 0
1 41 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.005 0 0
1 42 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 46 GLY QA 56 no 100.0 100.0 2.328 2.328 0.000 10 8 no 0.002 0 0
1 47 LEU QB 38 no 100.0 100.0 1.120 1.120 0.000 13 6 no 0.004 0 0
1 47 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 48 VAL QG 10 no 100.0 100.0 29.595 29.595 0.000 25 10 no 0.002 0 0
1 50 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 51 VAL QG 2 no 100.0 100.0 46.291 46.291 0.000 42 12 no 0.004 0 0
1 52 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 52 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 53 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 GLU QB 72 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 54 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.010 0 0
1 58 VAL QG 46 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 59 VAL QG 5 no 100.0 100.0 33.019 33.019 0.000 36 7 no 0.004 0 0
1 60 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 62 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 65 PHE QB 13 no 100.0 100.0 0.895 0.895 0.000 20 10 no 0.004 0 0
1 66 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 66 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.002 0 0
1 68 LEU QB 21 no 100.0 100.0 1.442 1.442 0.000 17 4 no 0.000 0 0
1 68 LEU QD 7 no 100.0 100.0 6.804 6.804 0.000 30 5 no 0.004 0 0
1 69 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 71 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 73 HIS QB 44 no 100.0 100.0 1.082 1.082 0.000 11 2 no 0.000 0 0
1 74 PHE QB 15 no 100.0 100.0 1.612 1.612 0.000 19 4 no 0.010 0 0
1 75 MET QB 14 no 100.0 100.0 2.032 2.032 0.000 19 2 no 0.008 0 0
1 75 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 ILE QG 16 no 100.0 100.0 2.664 2.664 0.000 18 3 no 0.002 0 0
1 77 LEU QB 23 no 100.0 100.0 2.893 2.893 0.000 17 6 no 0.000 0 0
1 77 LEU QD 4 no 100.0 100.0 30.596 30.596 0.000 40 14 no 0.004 0 0
1 78 GLU QB 37 no 100.0 100.0 3.703 3.703 0.000 13 6 no 0.005 0 0
1 78 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 79 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 79 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 81 GLN QB 31 no 100.0 100.0 0.918 0.918 0.000 15 8 no 0.002 0 0
1 81 GLN QE 64 no 100.0 100.0 1.502 1.503 0.000 8 3 no 0.045 0 0
1 81 GLN QG 39 no 100.0 100.0 0.650 0.650 0.000 12 3 no 0.045 0 0
1 82 LYS QB 78 no 100.0 100.0 1.149 1.149 0.000 6 1 no 0.000 0 0
1 82 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 83 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.003 0 0
1 84 MET QB 57 no 100.0 100.0 1.289 1.289 0.000 9 4 no 0.000 0 0
1 84 MET QG 30 no 100.0 100.0 0.493 0.493 0.000 15 6 no 0.000 0 0
1 85 PRO QB 59 no 100.0 100.0 1.034 1.034 0.000 8 0 no 0.000 0 0
1 85 PRO QD 34 no 100.0 100.0 0.881 0.881 0.000 14 5 no 0.000 0 0
1 85 PRO QG 58 no 100.0 100.0 1.251 1.251 0.000 8 0 no 0.002 0 0
1 86 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 87 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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