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 |
|
|
419972 |
2edz   |
10267 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2edz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 0.004
_Stereo_assign_list.Total_e_high_states 331.367
_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 10 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 33 no 100.0 100.0 0.674 0.674 0.000 12 8 no 0.000 0 0
1 13 ASN QB 98 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.080 0 0
1 14 PRO QB 60 no 100.0 100.0 1.253 1.253 0.000 8 5 no 0.001 0 0
1 14 PRO QD 24 no 100.0 100.0 1.802 1.803 0.001 14 10 no 0.080 0 0
1 14 PRO QG 21 no 100.0 100.0 0.771 0.771 0.000 15 8 no 0.003 0 0
1 15 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 15 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 18 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 19 LEU QD 9 no 100.0 100.0 23.280 23.280 0.000 27 7 no 0.007 0 0
1 20 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 21 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 21 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 22 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 23 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 25 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 28 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 26 no 100.0 100.0 2.072 2.072 0.000 13 4 no 0.000 0 0
1 30 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 31 LEU QD 13 no 100.0 100.0 20.611 20.611 0.000 22 6 no 0.000 0 0
1 32 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 40 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 41 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 LEU QD 10 no 100.0 100.0 5.676 5.677 0.000 24 4 no 0.013 0 0
1 42 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QB 122 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.046 0 0
1 44 VAL QG 18 no 100.0 100.0 12.479 12.480 0.000 17 2 no 0.046 0 0
1 45 ILE QG 46 no 100.0 100.0 1.577 1.577 0.000 9 3 no 0.000 0 0
1 46 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 50 PRO QB 37 no 100.0 100.0 1.741 1.741 0.000 11 1 no 0.017 0 0
1 50 PRO QG 40 no 100.0 100.0 1.078 1.078 0.000 10 3 no 0.003 0 0
1 52 GLU QB 36 no 100.0 100.0 1.081 1.081 0.000 11 0 no 0.001 0 0
1 52 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 LEU QB 44 no 100.0 100.0 1.489 1.489 0.000 10 5 no 0.000 0 0
1 56 LEU QD 12 no 100.0 100.0 7.332 7.332 0.000 23 7 no 0.000 0 0
1 57 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 LEU QD 43 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.065 0 0
1 58 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 60 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 61 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 VAL QG 7 no 100.0 100.0 16.483 16.483 0.000 30 9 no 0.007 0 0
1 63 LEU QB 39 no 100.0 100.0 0.944 0.944 0.000 10 3 no 0.000 0 0
1 63 LEU QD 3 no 100.0 100.0 26.252 26.252 0.000 36 15 no 0.005 0 0
1 64 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 64 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 64 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 65 ILE QG 31 no 100.0 100.0 1.585 1.585 0.000 12 7 no 0.003 0 0
1 66 ASN QD 17 no 100.0 100.0 1.190 1.190 0.000 18 5 no 0.013 0 0
1 67 GLY QA 71 no 100.0 100.0 2.441 2.441 0.000 6 4 no 0.002 0 0
1 68 VAL QG 19 no 100.0 100.0 5.400 5.400 0.000 17 3 no 0.000 0 0
1 69 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 2 no 100.0 100.0 15.407 15.407 0.000 38 15 no 0.003 0 0
1 71 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 72 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QB 27 no 100.0 100.0 1.675 1.675 0.000 13 5 no 0.008 0 0
1 73 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 74 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 74 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 HIS QB 50 no 100.0 100.0 0.982 0.982 0.000 8 0 no 0.000 0 0
1 77 GLN QB 35 no 100.0 100.0 1.426 1.426 0.000 11 0 no 0.002 0 0
1 77 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 4 no 100.0 100.0 24.895 24.895 0.000 34 12 no 0.003 0 0
1 79 VAL QG 20 no 100.0 100.0 2.405 2.405 0.000 16 0 no 0.004 0 0
1 80 GLU QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 80 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 25 no 100.0 100.0 0.821 0.821 0.000 13 3 no 0.000 0 0
1 81 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 VAL QG 16 no 100.0 100.0 10.136 10.136 0.000 18 2 no 0.004 0 0
1 83 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 84 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.007 0 0
1 87 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 87 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 8 no 100.0 100.0 9.013 9.013 0.000 29 7 no 0.000 0 0
1 91 LEU QB 38 no 100.0 100.0 0.892 0.892 0.000 11 5 no 0.004 0 0
1 91 LEU QD 15 no 100.0 100.0 5.530 5.530 0.000 19 7 no 0.000 0 0
1 92 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 1 no 100.0 100.0 42.950 42.950 0.000 43 17 no 0.002 0 0
1 93 VAL QG 5 no 100.0 100.0 36.659 36.659 0.000 33 10 no 0.004 0 0
1 94 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 94 LEU QD 6 no 100.0 100.0 22.906 22.906 0.000 33 18 no 0.000 0 0
1 95 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 99 TYR QB 47 no 100.0 100.0 1.024 1.024 0.000 9 4 no 0.000 0 0
1 100 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLU QG 45 no 100.0 100.0 1.667 1.667 0.000 9 1 no 0.000 0 0
1 101 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 103 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 105 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 106 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 108 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 109 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.001 0 0
1 109 LEU QD 11 no 100.0 100.0 8.495 8.495 0.000 24 8 no 0.004 0 0
1 110 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 111 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LEU QB 34 no 100.0 100.0 2.543 2.543 0.000 12 9 no 0.003 0 0
1 112 LEU QD 14 no 100.0 100.0 4.725 4.725 0.000 21 10 no 0.004 0 0
1 113 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 114 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
stop_
save_
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