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 |
|
|
532750 |
2kt4   |
16682 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kt4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.817
_Stereo_assign_list.Total_e_high_states 35.688
_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 13 TRP QB 74 no 100.0 100.0 0.239 0.239 0.000 2 0 no 0.000 0 0
1 15 VAL QG 39 yes 95.0 96.7 0.705 0.729 0.024 5 0 no 0.372 0 0
1 16 VAL QG 5 no 20.0 96.5 0.037 0.038 0.001 15 2 no 0.121 0 0
1 18 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QD 83 no 25.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 21 ASN QB 26 no 5.0 1.6 0.008 0.516 0.507 7 5 yes 1.028 1 7
1 21 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PHE QB 38 no 95.0 97.5 0.069 0.071 0.002 5 0 no 0.147 0 0
1 26 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 3 no 10.0 100.0 0.153 0.153 0.000 17 4 no 0.000 0 0
1 29 LYS QB 37 no 40.0 44.1 0.091 0.205 0.115 5 0 yes 1.015 1 2
1 30 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 34 MET QB 58 no 10.0 0.3 0.000 0.112 0.112 3 0 yes 1.187 1 2
1 34 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ARG QB 13 no 100.0 0.0 0.000 0.012 0.012 10 6 no 0.000 0 0
1 39 ILE QG 82 no 90.0 22.6 0.153 0.675 0.522 1 0 yes 0.796 0 20
1 41 PHE QB 29 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.236 0 0
1 42 LEU QB 49 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.446 0 0
1 42 LEU QD 15 no 100.0 100.0 0.006 0.006 0.000 9 2 no 0.310 0 0
1 45 ASP QB 20 no 100.0 0.0 0.000 0.178 0.178 8 0 no 0.937 0 3
1 47 LEU QB 57 yes 100.0 100.0 0.107 0.107 0.000 3 0 no 0.000 0 0
1 47 LEU QD 71 no 95.0 100.0 0.673 0.673 0.000 2 0 no 0.057 0 0
1 48 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.075 0 0
1 49 VAL QG 19 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.069 0 0
1 50 SER QB 2 no 70.0 6.3 0.069 1.095 1.026 18 8 yes 1.952 2 5
1 53 VAL QG 18 yes 100.0 100.0 0.925 0.925 0.000 8 0 no 0.000 0 0
1 61 LYS QB 56 no 100.0 100.0 0.113 0.113 0.000 3 0 no 0.000 0 0
1 63 GLU QB 60 yes 95.0 68.9 0.666 0.966 0.300 3 2 no 0.220 0 0
1 66 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 28 no 0.0 0.0 0.000 4.903 4.903 6 0 yes 2.637 29 34
1 71 ASP QB 43 no 55.0 100.0 0.013 0.013 0.000 5 2 no 0.000 0 0
1 72 ASP QB 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 73 GLY QA 55 no 100.0 2.1 0.003 0.141 0.138 3 0 no 0.740 0 1
1 75 VAL QG 24 no 100.0 100.0 0.090 0.090 0.000 7 2 no 0.000 0 0
1 76 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 79 GLU QB 66 no 100.0 98.6 0.289 0.293 0.004 2 0 no 0.224 0 0
1 85 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 86 GLU QB 36 no 100.0 0.0 0.000 0.164 0.164 5 0 no 0.853 0 4
1 87 VAL QG 9 no 100.0 99.8 3.693 3.702 0.009 11 0 no 0.362 0 0
1 88 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 ASP QB 12 no 70.0 69.8 0.011 0.016 0.005 10 4 no 0.191 0 0
1 91 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 99 TYR QB 11 no 100.0 17.4 0.095 0.544 0.449 11 4 yes 1.579 3 11
1 99 TYR QD 54 no 65.0 99.6 0.059 0.059 0.000 3 0 no 0.047 0 0
1 103 VAL QG 17 no 60.0 21.1 0.175 0.830 0.655 8 0 yes 1.428 8 12
1 105 ASP QB 47 no 0.0 0.0 0.000 0.786 0.786 4 0 yes 1.092 2 25
1 106 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QB 35 no 90.0 13.2 0.021 0.157 0.136 5 0 no 0.517 0 1
1 109 LEU QD 4 no 85.0 42.5 0.269 0.634 0.364 16 3 yes 1.452 3 5
1 110 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 LEU QD 1 yes 80.0 68.5 1.246 1.819 0.572 20 0 yes 1.915 4 7
1 115 TYR QB 23 no 100.0 0.0 0.000 0.035 0.035 7 0 no 0.394 0 0
1 116 SER QB 25 no 100.0 0.0 0.000 0.075 0.075 7 4 no 0.774 0 3
1 117 ARG QB 40 no 95.0 84.9 0.041 0.048 0.007 5 1 no 0.712 0 1
1 118 SER QB 41 no 95.0 30.9 0.745 2.416 1.670 5 2 yes 1.529 18 24
1 119 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 119 PRO QD 21 no 100.0 100.0 0.009 0.009 0.000 8 1 no 0.399 0 0
1 119 PRO QG 27 no 90.0 0.0 0.000 0.221 0.221 6 0 no 0.416 0 0
1 120 GLU QB 59 no 100.0 79.7 1.234 1.547 0.313 3 2 yes 0.779 0 14
1 121 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 SER QB 79 no 85.0 92.3 0.006 0.007 0.001 1 0 no 0.094 0 0
1 128 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 LEU QD 32 no 95.0 89.4 1.462 1.635 0.173 6 2 yes 1.431 2 3
1 137 ASN QB 51 no 100.0 98.2 0.337 0.343 0.006 4 2 no 0.181 0 0
1 137 ASN QD 31 no 100.0 98.5 0.086 0.087 0.001 6 2 no 0.118 0 0
1 141 GLU QB 52 no 100.0 75.5 3.660 4.848 1.188 3 0 yes 1.883 6 18
1 142 MET QG 33 no 100.0 100.0 0.009 0.009 0.000 6 3 no 0.191 0 0
1 143 VAL QG 10 no 100.0 94.7 0.523 0.552 0.029 11 1 no 0.324 0 0
1 145 MET QG 45 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.201 0 0
1 146 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 146 LEU QD 7 yes 90.0 91.0 1.584 1.740 0.156 13 0 no 0.982 0 4
1 147 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 150 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 CYS QB 16 no 95.0 34.8 0.029 0.084 0.055 8 0 no 0.405 0 0
1 154 VAL QG 6 no 90.0 72.8 0.025 0.034 0.009 14 4 no 0.000 0 0
1 155 ASP QB 34 no 70.0 11.3 0.107 0.946 0.839 5 0 yes 1.156 3 23
1 156 GLU QB 62 no 100.0 100.0 0.033 0.033 0.000 2 0 no 0.000 0 0
1 156 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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