NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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463912 |
2ysx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ysx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 0.002
_Stereo_assign_list.Total_e_high_states 378.388
_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 9 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 12 TRP QB 50 no 100.0 100.0 1.330 1.330 0.000 9 5 no 0.000 0 0
1 13 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 14 HIS QB 28 no 100.0 100.0 0.687 0.687 0.000 15 8 no 0.008 0 0
1 15 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 17 ILE QG 44 no 100.0 100.0 1.209 1.209 0.000 10 3 no 0.000 0 0
1 19 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 21 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 21 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 23 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 24 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 47 no 100.0 100.0 0.959 0.959 0.000 10 5 no 0.000 0 0
1 25 LEU QD 11 no 100.0 100.0 11.673 11.673 0.000 30 11 no 0.016 0 0
1 26 LEU QB 20 no 100.0 100.0 2.600 2.600 0.000 18 11 no 0.001 0 0
1 26 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.007 0 0
1 27 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ARG QG 88 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 31 LYS QB 38 no 100.0 100.0 0.704 0.704 0.000 12 2 no 0.000 0 0
1 31 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 GLY QA 49 no 100.0 100.0 1.232 1.232 0.000 9 5 no 0.001 0 0
1 34 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 35 PHE QB 36 no 100.0 100.0 1.018 1.018 0.000 13 7 no 0.000 0 0
1 35 PHE QD 22 no 100.0 100.0 49.795 49.795 0.000 17 5 no 0.000 0 0
1 35 PHE QE 24 no 100.0 100.0 63.025 63.025 0.000 17 7 no 0.000 0 0
1 36 LEU QB 46 no 100.0 100.0 0.428 0.428 0.000 10 5 no 0.000 0 0
1 36 LEU QD 1 no 100.0 100.0 38.356 38.356 0.000 43 17 no 0.003 0 0
1 37 VAL QG 6 no 100.0 100.0 21.182 21.182 0.000 34 10 no 0.000 0 0
1 38 ARG QB 39 no 100.0 100.0 1.424 1.424 0.000 12 6 no 0.002 0 0
1 38 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 47 TYR QB 25 no 100.0 100.0 0.957 0.957 0.000 16 5 no 0.000 0 0
1 49 LEU QB 15 no 100.0 100.0 2.409 2.409 0.000 21 14 no 0.000 0 0
1 49 LEU QD 7 no 100.0 100.0 14.616 14.616 0.000 34 23 no 0.006 0 0
1 50 CYS QB 26 no 100.0 100.0 0.870 0.870 0.000 16 8 no 0.000 0 0
1 51 VAL QG 8 no 100.0 100.0 20.527 20.527 0.000 33 13 no 0.000 0 0
1 52 LEU QB 17 no 100.0 100.0 1.561 1.561 0.000 19 10 no 0.000 0 0
1 52 LEU QD 5 no 100.0 100.0 27.456 27.456 0.000 34 7 no 0.001 0 0
1 54 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 54 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 VAL QG 10 no 100.0 100.0 19.841 19.841 0.000 31 3 no 0.014 0 0
1 58 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 TYR QB 14 no 100.0 100.0 0.605 0.605 0.000 21 12 no 0.004 0 0
1 61 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 62 ILE QG 55 no 100.0 100.0 0.414 0.414 0.000 8 2 no 0.003 0 0
1 63 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0
1 64 PRO QD 27 no 100.0 100.0 0.126 0.126 0.000 15 4 no 0.021 0 0
1 65 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 40 no 50.0 100.0 0.015 0.015 0.000 11 2 no 0.007 0 0
1 69 LYS QB 30 no 100.0 100.0 0.765 0.765 0.000 13 0 no 0.000 0 0
1 69 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 69 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 70 PHE QB 42 no 100.0 100.0 0.492 0.492 0.000 11 5 no 0.004 0 0
1 72 VAL QG 13 no 100.0 100.0 7.151 7.151 0.000 23 10 no 0.011 0 0
1 73 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 81 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 59 no 100.0 100.0 0.182 0.182 0.000 8 7 no 0.000 0 0
1 85 LYS QB 21 no 100.0 100.0 0.877 0.877 0.000 17 4 no 0.000 0 0
1 85 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 86 LEU QB 53 no 70.0 100.0 0.128 0.128 0.000 8 2 no 0.000 0 0
1 86 LEU QD 9 no 100.0 100.0 7.931 7.931 0.000 32 15 no 0.003 0 0
1 87 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 88 GLN QB 33 no 10.0 100.0 0.001 0.001 0.000 13 4 no 0.000 0 0
1 89 LEU QB 19 no 100.0 100.0 0.476 0.476 0.000 18 9 no 0.000 0 0
1 89 LEU QD 4 no 100.0 100.0 21.373 21.373 0.000 35 14 no 0.000 0 0
1 90 ILE QG 32 no 85.0 100.0 0.045 0.045 0.000 13 4 no 0.000 0 0
1 91 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 92 PHE QB 37 no 90.0 100.0 0.112 0.112 0.000 12 0 no 0.003 0 0
1 93 TYR QB 23 no 100.0 100.0 2.072 2.072 0.000 17 7 no 0.000 0 0
1 94 LYS QB 48 no 100.0 100.0 0.019 0.019 0.000 9 0 no 0.000 0 0
1 94 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 95 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 96 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 97 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 31 no 100.0 100.0 1.107 1.107 0.000 13 4 no 0.001 0 0
1 100 LEU QD 3 no 100.0 100.0 9.534 9.534 0.000 37 20 no 0.002 0 0
1 101 VAL QG 12 no 100.0 100.0 5.203 5.203 0.000 23 2 no 0.000 0 0
1 103 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 35 no 100.0 100.0 1.077 1.077 0.000 13 7 no 0.008 0 0
1 104 LEU QD 2 no 100.0 100.0 27.150 27.150 0.000 37 20 no 0.007 0 0
1 105 GLN QB 41 no 100.0 100.0 0.592 0.592 0.000 11 4 no 0.001 0 0
1 105 GLN QE 76 no 100.0 100.0 0.728 0.728 0.000 6 4 no 0.001 0 0
1 105 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 TYR QB 34 no 100.0 100.0 1.569 1.569 0.000 13 5 no 0.046 0 0
1 107 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 107 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 108 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 109 PRO QB 60 no 100.0 100.0 1.007 1.007 0.000 7 2 no 0.004 0 0
1 109 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 110 LEU QD 16 no 100.0 100.0 3.777 3.777 0.000 20 7 no 0.008 0 0
1 111 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.016 0 0
stop_
save_
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