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 |
|
|
521356 |
2l48   |
17233 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l48
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.127
_Stereo_assign_list.Total_e_high_states 0.127
_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 18 LYS QB 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.056 0 0
1 18 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 19 GLN QB 107 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.124 0 0
1 19 GLN QG 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.049 0 0
1 20 ASN QB 80 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.119 0 0
1 23 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 28 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0
1 29 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 30 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 31 GLU QB 10 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.053 0 0
1 31 GLU QG 4 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.012 0 0
1 33 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QG 55 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.106 0 0
1 36 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 55 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0
1 61 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 64 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 30 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.209 0 0
1 72 LYS QD 13 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.070 0 0
1 72 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QB 23 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.120 0 0
1 73 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 74 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 ASP QB 48 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.104 0 0
1 77 ARG QD 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 77 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.093 0 0
1 78 LYS QB 2 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 78 LYS QE 8 no 0.0 0.0 0.000 0.005 0.005 14 4 no 0.103 0 0
1 78 LYS QG 6 no 100.0 0.0 0.000 0.017 0.017 14 0 no 0.181 0 0
1 80 TRP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 TRP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 85 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 18 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
2 18 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 GLN QB 96 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.179 0 0
2 19 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
2 20 ASN QB 69 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.106 0 0
2 23 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 25 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
2 28 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
2 29 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
2 30 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 31 GLU QB 9 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.062 0 0
2 31 GLU QG 3 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.018 0 0
2 33 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 PRO QG 42 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.106 0 0
2 36 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 37 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 44 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 48 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 55 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 57 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 58 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 61 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.023 0 0
2 61 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
2 64 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 LYS QB 29 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.207 0 0
2 72 LYS QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.060 0 0
2 72 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 73 GLU QB 17 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.083 0 0
2 73 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 74 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 75 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 76 ASP QB 35 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.100 0 0
2 77 ARG QD 60 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.129 0 0
2 77 ARG QG 34 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.181 0 0
2 78 LYS QB 1 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
2 78 LYS QE 7 no 100.0 0.0 0.000 0.006 0.006 14 4 no 0.109 0 0
2 78 LYS QG 5 no 100.0 0.0 0.000 0.019 0.019 14 0 no 0.192 0 0
2 80 TRP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
2 82 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 83 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 85 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 85 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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