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 |
|
|
493145 |
2kij   |
16277 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kij
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.426
_Stereo_assign_list.Total_e_high_states 15.452
_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 6 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 9 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 27 12 no 0.000 0 0
1 11 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 12 LEU QB 34 no 73.3 100.0 0.418 0.418 0.000 14 8 no 0.000 0 0
1 12 LEU QD 10 no 100.0 100.0 1.179 1.179 0.000 22 12 no 0.000 0 0
1 13 ILE QG 57 no 100.0 100.0 0.039 0.039 0.000 10 1 no 0.000 0 0
1 14 SER QB 108 no 13.3 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 15 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 15 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 16 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 16 GLN QG 58 no 56.7 100.0 0.051 0.051 0.000 10 2 no 0.000 0 0
1 19 GLU QB 67 no 100.0 100.0 0.965 0.965 0.000 9 0 no 0.000 0 0
1 22 ILE QG 26 no 60.0 100.0 0.110 0.110 0.000 15 4 no 0.000 0 0
1 23 VAL QG 22 no 76.7 100.0 0.521 0.521 0.000 16 0 no 0.000 0 0
1 25 LEU QB 30 no 3.3 0.0 0.000 0.424 0.424 15 6 no 0.000 0 0
1 25 LEU QD 17 no 10.0 100.0 0.007 0.007 0.000 20 10 no 0.000 0 0
1 26 ASP QB 71 no 20.0 100.0 0.001 0.001 0.000 9 4 no 0.000 0 0
1 27 SER QB 29 no 10.0 100.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 28 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 29 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 29 ASN QD 65 yes 100.0 100.0 0.424 0.424 0.000 10 6 no 0.000 0 0
1 30 ILE QG 19 no 46.7 100.0 0.066 0.066 0.000 18 8 no 0.000 0 0
1 31 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 32 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 32 LEU QD 24 no 50.0 100.0 0.130 0.130 0.000 16 10 no 0.000 0 0
1 33 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 36 GLN QB 96 no 93.3 100.0 0.728 0.728 0.000 7 4 no 0.000 0 0
1 36 GLN QE 64 no 36.7 100.0 0.039 0.039 0.000 10 6 no 0.000 0 0
1 36 GLN QG 93 no 36.7 100.0 0.003 0.003 0.000 7 2 no 0.000 0 0
1 37 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 38 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 39 VAL QG 70 no 56.7 100.0 0.009 0.009 0.000 9 2 no 0.000 0 0
1 40 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 41 LEU QD 12 no 83.3 100.0 0.007 0.007 0.000 21 11 no 0.000 0 0
1 42 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 43 GLN QB 95 no 3.3 100.0 0.001 0.001 0.000 7 4 no 0.000 0 0
1 43 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 43 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 44 ARG QD 48 no 13.3 100.0 0.001 0.001 0.000 11 3 no 0.000 0 0
1 44 ARG QG 47 no 36.7 100.0 0.009 0.009 0.000 11 3 no 0.000 0 0
1 45 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 47 ILE QG 41 no 3.3 100.0 0.001 0.001 0.000 12 4 no 0.000 0 0
1 49 LYS QE 35 no 30.0 100.0 0.045 0.045 0.000 13 3 no 0.000 0 0
1 50 VAL QG 9 no 76.7 100.0 0.203 0.203 0.000 23 11 no 0.000 0 0
1 51 VAL QG 81 no 100.0 100.0 1.299 1.299 0.000 8 2 no 0.000 0 0
1 53 GLY QA 92 no 100.0 100.0 0.216 0.216 0.000 7 2 no 0.000 0 0
1 54 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 55 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 56 PHE QB 69 no 13.3 100.0 0.002 0.002 0.000 9 2 no 0.000 0 0
1 57 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 57 PRO QG 114 no 80.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0
1 58 VAL QG 13 no 20.0 100.0 0.004 0.004 0.000 20 4 no 0.000 0 0
1 59 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 61 ARG QG 32 no 3.3 100.0 0.013 0.013 0.000 14 3 no 0.000 0 0
1 62 VAL QG 28 no 100.0 100.0 0.399 0.399 0.000 15 5 no 0.000 0 0
1 63 ILE QG 66 no 100.0 100.0 0.267 0.267 0.000 9 0 no 0.000 0 0
1 64 GLU QB 38 no 100.0 100.0 0.121 0.121 0.000 13 5 no 0.000 0 0
1 64 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 66 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 67 SER QB 20 no 76.7 100.0 0.017 0.017 0.000 18 11 no 0.000 0 0
1 68 MET QB 101 no 16.7 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0
1 68 MET QG 39 no 63.3 100.0 0.101 0.101 0.000 12 0 no 0.000 0 0
1 69 VAL QG 4 no 100.0 100.0 0.114 0.114 0.000 26 6 no 0.000 0 0
1 70 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 73 LEU QB 73 no 46.7 100.0 0.010 0.010 0.000 9 5 no 0.000 0 0
1 73 LEU QD 6 no 3.3 100.0 0.001 0.001 0.000 25 13 no 0.000 0 0
1 74 ILE QG 45 no 46.7 100.0 0.012 0.012 0.000 11 1 no 0.000 0 0
1 76 GLY QA 119 no 100.0 100.0 1.021 1.021 0.000 1 0 no 0.000 0 0
1 77 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 77 GLU QG 18 no 6.7 100.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 79 MET QB 104 no 13.3 100.0 0.027 0.027 0.000 6 1 no 0.000 0 0
1 80 PRO QD 115 no 26.7 100.0 0.015 0.015 0.000 3 1 no 0.000 0 0
1 81 VAL QG 33 no 6.7 100.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 83 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 83 LYS QG 15 no 3.3 100.0 0.000 0.000 0.000 20 9 no 0.000 0 0
1 84 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 PRO QG 106 no 13.3 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 GLY QA 94 no 56.7 100.0 0.066 0.066 0.000 7 3 no 0.000 0 0
1 87 SER QB 63 no 46.7 100.0 0.035 0.035 0.000 10 5 no 0.000 0 0
1 89 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 24 5 no 0.000 0 0
1 92 GLY QA 118 no 56.7 100.0 0.055 0.055 0.000 2 1 no 0.000 0 0
1 95 ASN QB 27 no 50.0 100.0 0.043 0.043 0.000 15 5 no 0.000 0 0
1 95 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
1 96 GLN QE 100 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.110 0 0
1 97 ASN QB 78 no 23.3 100.0 0.013 0.013 0.000 8 1 no 0.000 0 0
1 97 ASN QD 91 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.126 0 0
1 98 GLY QA 117 no 10.0 97.8 0.024 0.024 0.001 2 1 no 0.126 0 0
1 100 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 100 LEU QD 11 no 100.0 99.9 1.637 1.639 0.002 21 11 no 0.181 0 0
1 101 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 101 LEU QD 8 no 40.0 100.0 0.020 0.020 0.000 23 8 no 0.000 0 0
1 103 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 106 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 107 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.021 0 0
1 108 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 110 ASP QB 77 no 13.3 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 113 LEU QD 1 no 76.7 100.0 0.146 0.146 0.000 30 15 no 0.000 0 0
1 115 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 115 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 115 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 116 ILE QG 56 no 100.0 100.0 1.564 1.564 0.000 10 0 no 0.000 0 0
1 117 VAL QG 2 no 3.3 100.0 0.000 0.000 0.000 27 9 no 0.000 0 0
1 118 LYS QG 25 no 100.0 100.0 1.317 1.317 0.000 15 0 no 0.000 0 0
1 119 LEU QB 50 no 100.0 100.0 0.018 0.018 0.000 11 4 no 0.000 0 0
1 119 LEU QD 59 no 100.0 100.0 0.195 0.195 0.000 10 4 no 0.000 0 0
1 121 GLU QB 53 no 10.0 100.0 0.005 0.005 0.000 11 5 no 0.000 0 0
1 122 GLU QB 99 no 93.3 100.0 0.572 0.572 0.000 6 0 no 0.000 0 0
1 122 GLU QG 103 no 63.3 100.0 0.252 0.252 0.000 6 1 no 0.000 0 0
1 124 GLN QB 84 no 73.3 100.0 0.394 0.394 0.000 8 4 no 0.000 0 0
1 124 GLN QE 49 no 3.3 100.0 0.032 0.032 0.000 11 4 no 0.000 0 0
stop_
save_
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