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 |
|
|
488528 |
2rqr   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 0.024
_Stereo_assign_list.Total_e_high_states 193.952
_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 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 10 LEU QD 65 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.264 0 0
1 11 ASP QB 107 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.092 0 0
1 12 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 14 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 17 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 18 PRO QB 72 no 100.0 100.0 0.436 0.436 0.000 5 0 no 0.000 0 0
1 18 PRO QD 32 no 100.0 100.0 1.157 1.157 0.000 11 0 no 0.003 0 0
1 19 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 22 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 23 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 ILE QG 39 no 100.0 100.0 1.583 1.584 0.000 9 0 no 0.053 0 0
1 25 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 25 PRO QD 29 no 100.0 99.9 0.839 0.840 0.001 12 3 no 0.141 0 0
1 25 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 27 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 28 PRO QB 103 no 100.0 100.0 0.922 0.922 0.000 2 0 no 0.001 0 0
1 28 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 TYR QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 32 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 35 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 41 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 59 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QB 8 no 100.0 100.0 2.880 2.880 0.000 20 0 no 0.006 0 0
1 60 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 60 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 HIS QB 19 no 100.0 100.0 4.395 4.395 0.000 15 4 no 0.033 0 0
1 62 GLY QA 6 no 100.0 100.0 2.935 2.935 0.000 22 3 no 0.010 0 0
1 63 VAL QG 5 no 100.0 100.0 25.356 25.356 0.000 32 8 no 0.021 0 0
1 65 ILE QG 24 no 100.0 100.0 1.541 1.541 0.000 13 2 no 0.000 0 0
1 66 TYR QB 28 no 100.0 100.0 1.730 1.730 0.000 12 1 no 0.001 0 0
1 67 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 PHE QB 9 no 100.0 100.0 1.391 1.391 0.000 20 7 no 0.014 0 0
1 69 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 70 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 71 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 74 PRO QB 31 no 100.0 100.0 0.834 0.834 0.000 11 0 no 0.018 0 0
1 74 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 75 GLN QE 57 no 100.0 100.0 1.057 1.057 0.000 6 0 no 0.002 0 0
1 75 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 76 LEU QB 11 no 100.0 100.0 1.118 1.118 0.000 19 7 no 0.000 0 0
1 76 LEU QD 3 no 100.0 100.0 18.658 18.658 0.000 46 15 no 0.011 0 0
1 77 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 78 LEU QD 1 no 100.0 100.0 36.186 36.186 0.000 53 22 no 0.020 0 0
1 79 GLN QB 43 no 100.0 100.0 1.059 1.059 0.000 8 0 no 0.026 0 0
1 80 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 81 GLY QA 40 no 100.0 100.0 2.506 2.506 0.000 9 3 no 0.009 0 0
1 82 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.067 0 0
1 83 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.071 0 0
1 84 VAL QG 2 no 100.0 100.0 46.952 46.952 0.001 50 16 no 0.060 0 0
1 85 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 86 ILE QG 16 no 100.0 100.0 0.525 0.525 0.000 16 3 no 0.000 0 0
1 87 GLN QB 71 no 100.0 100.0 2.329 2.329 0.000 5 0 no 0.006 0 0
1 87 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 87 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 88 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 90 CYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 TYR QB 12 no 100.0 100.0 3.272 3.272 0.000 18 3 no 0.004 0 0
1 95 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 95 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 95 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 96 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 97 TYR QB 20 no 100.0 100.0 1.288 1.288 0.000 14 3 no 0.019 0 0
1 98 LEU QB 17 no 100.0 100.0 1.230 1.230 0.000 16 7 no 0.002 0 0
1 98 LEU QD 4 no 100.0 100.0 16.311 16.311 0.000 33 10 no 0.013 0 0
1 99 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 41 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.165 0 0
1 101 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 102 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 102 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 103 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 103 MET QG 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.119 0 0
1 105 GLN QB 25 no 100.0 100.0 0.921 0.921 0.000 13 3 no 0.009 0 0
1 105 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLY QA 38 no 100.0 100.0 3.567 3.567 0.000 10 5 no 0.016 0 0
1 107 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 109 PRO QB 26 no 100.0 100.0 0.744 0.744 0.000 13 4 no 0.005 0 0
1 109 PRO QD 14 no 100.0 100.0 1.493 1.493 0.000 18 7 no 0.000 0 0
1 109 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 110 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 110 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 111 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PHE QB 13 no 100.0 100.0 2.299 2.299 0.000 18 7 no 0.004 0 0
1 113 ILE QG 7 no 100.0 100.0 2.247 2.247 0.000 22 5 no 0.007 0 0
1 114 HIS QB 10 no 100.0 100.0 2.760 2.760 0.000 19 4 no 0.005 0 0
1 115 ILE QG 23 no 100.0 100.0 1.409 1.409 0.000 13 0 no 0.000 0 0
1 116 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 117 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
stop_
save_
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