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 |
|
|
416698 |
2dkm   |
10262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dkm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 0.007
_Stereo_assign_list.Total_e_high_states 202.188
_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 101 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 9 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.081 0 0
1 9 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.010 0 0
1 10 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QG 59 no 100.0 100.0 0.596 0.596 0.000 6 0 no 0.016 0 0
1 11 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 12 PRO QB 24 no 100.0 100.0 0.837 0.837 0.000 15 6 no 0.000 0 0
1 12 PRO QD 11 no 100.0 99.9 2.282 2.285 0.002 21 6 no 0.092 0 0
1 13 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 29 no 100.0 100.0 0.630 0.630 0.000 12 3 no 0.002 0 0
1 15 LEU QD 5 no 95.0 0.0 0.000 0.000 0.000 26 14 no 0.015 0 0
1 17 LEU QB 31 no 100.0 100.0 0.664 0.664 0.000 12 4 no 0.011 0 0
1 17 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 20 VAL QG 13 no 100.0 100.0 2.462 2.462 0.000 20 8 no 0.030 0 0
1 22 PRO QB 28 no 100.0 100.0 1.015 1.015 0.000 13 3 no 0.015 0 0
1 22 PRO QD 41 no 100.0 100.0 0.500 0.500 0.000 9 0 no 0.010 0 0
1 22 PRO QG 76 no 100.0 100.0 1.748 1.748 0.000 4 0 no 0.000 0 0
1 23 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 23 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.057 0 0
1 23 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 VAL QG 14 no 100.0 100.0 11.315 11.315 0.000 19 3 no 0.017 0 0
1 26 HIS QB 21 no 100.0 100.0 2.857 2.857 0.000 16 4 no 0.008 0 0
1 27 LEU QB 18 no 100.0 100.0 1.475 1.475 0.000 18 8 no 0.005 0 0
1 27 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.002 0 0
1 29 TRP QB 9 no 100.0 100.0 2.168 2.168 0.000 22 8 no 0.007 0 0
1 30 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 30 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 31 PRO QB 81 no 100.0 100.0 0.286 0.286 0.000 3 0 no 0.009 0 0
1 31 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 HIS QB 27 no 100.0 100.0 4.162 4.162 0.000 14 8 no 0.020 0 0
1 38 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 39 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.055 0 0
1 40 VAL QG 2 no 100.0 100.0 27.690 27.690 0.000 29 7 no 0.008 0 0
1 41 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 42 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.004 0 0
1 43 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 44 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 44 PRO QD 56 no 100.0 100.0 2.545 2.545 0.000 6 0 no 0.008 0 0
1 44 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QG 102 no 100.0 100.0 0.498 0.498 0.000 1 0 no 0.000 0 0
1 52 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 38 no 100.0 100.0 5.300 5.300 0.000 10 2 no 0.023 0 0
1 54 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 55 GLU QG 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 56 VAL QG 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.122 0 0
1 57 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 GLN QG 10 no 100.0 100.0 3.656 3.656 0.000 21 5 no 0.028 0 0
1 58 VAL QG 6 no 100.0 100.0 21.090 21.090 0.000 25 1 no 0.010 0 0
1 60 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QG 35 no 100.0 100.0 2.150 2.150 0.000 10 0 no 0.006 0 0
1 62 GLU QB 40 no 100.0 100.0 2.879 2.879 0.000 9 0 no 0.005 0 0
1 63 VAL QG 3 no 100.0 100.0 23.425 23.425 0.000 27 3 no 0.001 0 0
1 64 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 LEU QD 4 no 100.0 100.0 6.596 6.596 0.000 26 8 no 0.002 0 0
1 65 LEU QB 19 no 100.0 100.0 0.982 0.982 0.000 17 6 no 0.000 0 0
1 65 LEU QD 15 no 100.0 100.0 2.300 2.300 0.000 19 8 no 0.000 0 0
1 66 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 22 no 100.0 100.0 1.636 1.636 0.000 15 4 no 0.000 0 0
1 68 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.005 0 0
1 69 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 70 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QG 82 no 100.0 100.0 1.181 1.181 0.000 3 1 no 0.000 0 0
1 71 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 73 ASP QB 54 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 74 TYR QB 36 no 100.0 100.0 2.891 2.891 0.000 10 2 no 0.000 0 0
1 75 GLU QB 42 no 100.0 100.0 1.341 1.341 0.000 9 2 no 0.015 0 0
1 75 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 VAL QG 16 no 100.0 100.0 21.315 21.315 0.000 18 3 no 0.005 0 0
1 77 SER QB 44 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 78 VAL QG 1 no 100.0 100.0 25.091 25.091 0.000 38 12 no 0.003 0 0
1 79 GLN QB 23 no 100.0 100.0 4.549 4.549 0.000 15 6 no 0.015 0 0
1 79 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 79 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 LEU QB 33 no 100.0 100.0 1.898 1.898 0.000 11 3 no 0.020 0 0
1 81 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 82 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 84 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 86 GLY QA 8 no 100.0 100.0 4.498 4.498 0.000 23 10 no 0.007 0 0
1 87 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.012 0 0
1 88 GLU QB 49 no 100.0 100.0 1.505 1.505 0.000 7 0 no 0.029 0 0
1 90 ARG QB 26 no 100.0 100.0 0.498 0.498 0.000 14 6 no 0.006 0 0
1 90 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 ARG QG 50 no 100.0 100.0 0.754 0.754 0.000 7 4 no 0.013 0 0
1 91 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 97 PRO QB 66 no 100.0 100.0 1.825 1.825 0.000 5 2 no 0.000 0 0
1 97 PRO QD 34 no 100.0 100.0 1.090 1.090 0.000 11 4 no 0.006 0 0
1 97 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
stop_
save_
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