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 |
|
|
441250 |
2kaj   |
16024 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kaj
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 10
_Stereo_assign_list.Total_e_low_states 0.022
_Stereo_assign_list.Total_e_high_states 140.181
_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 SER QB 99 no 90.0 100.0 0.590 0.590 0.000 2 0 no 0.003 0 0
1 3 TYR QB 39 no 100.0 100.0 0.786 0.786 0.000 11 0 no 0.016 0 0
1 5 VAL QG 28 no 100.0 100.0 0.643 0.643 0.000 13 2 no 0.003 0 0
1 6 LYS QB 22 no 100.0 100.0 0.690 0.690 0.000 15 2 no 0.000 0 0
1 6 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 6 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 16 no 100.0 100.0 3.595 3.595 0.000 18 6 no 0.007 0 0
1 8 ILE QG 15 no 100.0 100.0 0.989 0.989 0.000 18 4 no 0.012 0 0
1 10 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 10 PRO QG 52 no 100.0 100.0 0.645 0.645 0.000 7 2 no 0.000 0 0
1 11 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 65 no 100.0 100.0 3.233 3.233 0.000 5 0 no 0.004 0 0
1 13 GLU QG 27 no 100.0 100.0 3.201 3.201 0.000 13 1 no 0.002 0 0
1 14 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 15 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 17 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 CYS QB 57 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 19 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 20 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 TYR QB 44 no 100.0 81.9 0.000 0.000 0.000 9 0 no 0.014 0 0
1 24 ILE QG 24 no 100.0 100.0 2.075 2.075 0.000 14 2 no 0.015 0 0
1 25 LEU QB 11 no 100.0 100.0 2.878 2.878 0.000 20 6 no 0.012 0 0
1 25 LEU QD 3 no 100.0 100.0 13.227 13.228 0.000 42 17 no 0.041 0 0
1 26 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 GLU QG 48 no 100.0 100.0 0.964 0.964 0.000 8 1 no 0.000 0 0
1 30 GLU QB 30 no 100.0 100.0 2.031 2.031 0.000 12 0 no 0.000 0 0
1 30 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 10 no 100.0 99.9 1.004 1.005 0.001 21 8 no 0.054 0 0
1 33 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.007 0 0
1 34 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 35 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 LEU QD 8 no 100.0 0.0 0.000 0.003 0.003 22 12 no 0.087 0 0
1 36 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 18 no 100.0 100.0 0.598 0.598 0.000 17 2 no 0.000 0 0
1 36 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 37 TYR QB 35 no 100.0 99.9 0.935 0.936 0.001 12 5 no 0.045 0 0
1 38 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QB 14 no 100.0 99.9 2.691 2.693 0.002 19 9 no 0.061 0 0
1 40 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.035 0 0
1 40 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 40 no 10.0 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 44 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 29 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.067 0 0
1 47 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 49 GLY QA 19 no 100.0 100.0 0.679 0.679 0.000 16 2 no 0.008 0 0
1 50 LYS QB 21 no 100.0 100.0 2.742 2.742 0.000 16 5 no 0.000 0 0
1 50 LYS QD 55 no 100.0 100.0 0.919 0.919 0.000 6 0 no 0.011 0 0
1 50 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 50 LYS QG 25 no 100.0 100.0 3.567 3.567 0.000 14 3 no 0.007 0 0
1 51 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 56 VAL QG 31 no 100.0 99.3 0.939 0.946 0.006 12 3 no 0.096 0 0
1 57 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLN QB 9 no 100.0 100.0 2.546 2.546 0.000 21 7 no 0.036 0 0
1 58 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
1 58 GLN QG 20 no 100.0 100.0 2.535 2.535 0.000 16 3 no 0.021 0 0
1 59 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 61 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.042 0 0
1 61 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 PHE QB 34 no 100.0 100.0 1.138 1.138 0.000 12 4 no 0.000 0 0
1 64 LEU QB 4 no 100.0 100.0 2.404 2.405 0.001 31 14 no 0.054 0 0
1 64 LEU QD 1 no 100.0 100.0 36.578 36.578 0.000 64 29 no 0.031 0 0
1 67 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 68 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 68 GLN QG 6 no 100.0 100.0 1.992 1.992 0.000 27 10 no 0.027 0 0
1 69 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 70 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLY QA 59 no 100.0 100.0 2.458 2.458 0.000 6 2 no 0.005 0 0
1 73 TYR QB 13 no 100.0 100.0 2.907 2.908 0.000 19 9 no 0.026 0 0
1 74 VAL QG 2 no 100.0 100.0 32.932 32.935 0.002 42 7 no 0.061 0 0
1 75 LEU QB 23 no 100.0 100.0 1.701 1.701 0.000 15 3 no 0.000 0 0
1 75 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.042 0 0
1 77 CYS QB 26 no 100.0 100.0 0.450 0.450 0.000 14 5 no 0.017 0 0
1 78 VAL QG 7 no 90.0 99.5 0.073 0.074 0.000 26 8 no 0.047 0 0
1 80 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PRO QB 79 no 100.0 100.0 1.808 1.808 0.000 3 0 no 0.000 0 0
1 83 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 88 GLU QB 17 no 100.0 100.0 1.015 1.015 0.000 18 7 no 0.002 0 0
1 88 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0
1 90 HIS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 91 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 93 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 93 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 95 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 95 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.027 0 0
1 96 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
stop_
save_
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