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 |
|
|
380649 |
1ijz   |
5004 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ijz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 10.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 17.090
_Stereo_assign_list.Total_e_high_states 415.447
_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 3 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PRO QB 73 no 100.0 99.9 1.061 1.062 0.002 3 0 no 0.039 0 0
1 6 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 32 no 100.0 100.0 2.479 2.479 0.000 12 3 no 0.000 0 0
1 10 LEU QB 24 no 100.0 98.7 5.167 5.233 0.067 14 7 no 0.226 0 0
1 10 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QB 52 no 100.0 99.7 3.164 3.175 0.011 8 0 no 0.105 0 0
1 13 LEU QB 29 no 100.0 0.4 0.014 3.796 3.782 13 4 no 0.018 0 0
1 13 LEU QD 11 no 100.0 100.0 13.408 13.413 0.005 21 6 no 0.000 0 0
1 16 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 35 no 100.0 100.0 0.020 0.020 0.000 12 6 no 0.000 0 0
1 17 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 18 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 20 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QB 69 no 100.0 99.9 1.499 1.500 0.001 4 0 no 0.033 0 0
1 25 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 29 CYS QB 38 no 100.0 100.0 0.181 0.181 0.000 11 3 no 0.000 0 0
1 30 ASN QB 68 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 33 MET QB 62 no 100.0 100.0 0.435 0.435 0.000 6 1 no 0.000 0 0
1 33 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 1 no 100.0 100.0 0.548 0.548 0.000 52 17 no 0.000 0 0
1 35 TRP QB 16 no 100.0 100.0 0.982 0.982 0.000 16 3 no 0.000 0 0
1 36 SER QB 58 no 100.0 100.0 0.518 0.518 0.000 7 0 no 0.000 0 0
1 39 LEU QB 50 no 100.0 100.0 0.017 0.017 0.000 9 2 no 0.000 0 0
1 39 LEU QD 2 no 100.0 100.0 0.485 0.485 0.000 37 11 no 0.000 0 0
1 42 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QB 9 no 100.0 68.8 4.629 6.728 2.099 22 4 no 0.000 0 0
1 44 TYR QD 22 yes 100.0 100.0 19.161 19.161 0.000 15 6 no 0.000 0 0
1 44 TYR QE 18 yes 100.0 100.0 8.930 8.930 0.000 16 5 no 0.000 0 0
1 48 LEU QB 42 no 100.0 100.0 0.222 0.222 0.000 10 2 no 0.000 0 0
1 48 LEU QD 13 no 100.0 100.0 1.183 1.183 0.000 20 8 no 0.000 0 0
1 49 GLU QB 41 no 100.0 58.6 8.464 14.443 5.980 10 2 no 0.000 0 0
1 50 SER QB 34 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.033 0 0
1 51 LEU QB 23 no 100.0 100.0 1.532 1.532 0.000 14 7 no 0.000 0 0
1 51 LEU QD 4 no 100.0 100.0 0.245 0.245 0.000 32 10 no 0.000 0 0
1 52 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 26 no 100.0 99.7 0.657 0.658 0.002 13 3 no 0.041 0 0
1 54 VAL QG 5 no 100.0 100.0 1.863 1.863 0.000 27 10 no 0.000 0 0
1 57 CYS QB 17 no 100.0 100.0 0.554 0.554 0.000 16 4 no 0.000 0 0
1 62 LYS QB 45 no 100.0 100.0 1.952 1.952 0.000 9 0 no 0.000 0 0
1 64 GLN QB 40 no 100.0 100.0 0.041 0.041 0.000 10 2 no 0.000 0 0
1 67 LEU QB 15 yes 100.0 69.2 8.524 12.319 3.795 18 5 yes 0.509 0 1
1 67 LEU QD 3 no 100.0 90.1 7.921 8.795 0.874 32 10 no 0.000 0 0
1 68 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 70 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QD 25 yes 100.0 100.0 31.359 31.359 0.000 13 1 no 0.000 0 0
1 70 PHE QE 31 yes 100.0 100.0 21.142 21.143 0.002 12 2 no 0.041 0 0
1 71 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 PHE QB 59 no 100.0 100.0 0.203 0.203 0.000 7 1 no 0.000 0 0
1 80 PHE QD 21 yes 100.0 99.8 50.203 50.328 0.124 15 6 no 0.293 0 0
1 80 PHE QE 56 yes 100.0 100.0 22.904 22.906 0.002 8 1 no 0.044 0 0
1 81 SER QB 77 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 83 LEU QB 91 no 100.0 0.0 0.000 0.010 0.010 2 2 no 0.098 0 0
1 83 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 84 HIS QB 61 no 100.0 100.0 0.021 0.021 0.000 6 0 no 0.000 0 0
1 86 ARG QB 65 no 100.0 100.0 0.551 0.551 0.000 5 0 no 0.000 0 0
1 87 ASP QB 64 no 100.0 100.0 0.297 0.297 0.000 5 0 no 0.000 0 0
1 89 LYS QB 55 no 100.0 99.5 0.380 0.382 0.002 8 1 no 0.044 0 0
1 91 GLU QB 44 no 100.0 100.0 0.212 0.212 0.000 9 0 no 0.000 0 0
1 94 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PHE QB 19 no 100.0 88.2 0.234 0.265 0.031 16 6 no 0.177 0 0
1 95 PHE QD 8 yes 100.0 100.0 32.794 32.794 0.000 23 6 no 0.000 0 0
1 95 PHE QE 12 yes 100.0 100.0 25.151 25.151 0.000 20 7 no 0.000 0 0
1 96 VAL QG 7 yes 100.0 95.0 4.182 4.401 0.218 25 5 no 0.272 0 0
1 98 ASP QB 28 no 100.0 99.9 0.473 0.474 0.000 13 4 no 0.017 0 0
1 99 LEU QB 36 no 100.0 100.0 0.195 0.195 0.000 11 1 no 0.000 0 0
1 100 LEU QB 33 no 100.0 100.0 1.129 1.129 0.000 12 5 no 0.000 0 0
1 100 LEU QD 6 no 100.0 100.0 0.554 0.554 0.000 26 8 no 0.000 0 0
1 101 LEU QB 48 no 100.0 100.0 0.538 0.538 0.000 9 1 no 0.000 0 0
1 101 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 102 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 103 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 103 LEU QD 10 no 100.0 100.0 5.889 5.889 0.000 22 12 no 0.000 0 0
1 104 LYS QB 75 no 100.0 100.0 0.569 0.569 0.000 2 0 no 0.000 0 0
1 105 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 37 no 100.0 99.7 1.103 1.106 0.003 11 2 no 0.053 0 0
1 107 PHE QB 43 no 100.0 99.4 0.962 0.968 0.006 9 0 no 0.075 0 0
1 107 PHE QD 47 no 100.0 100.0 26.613 26.613 0.000 9 1 no 0.000 0 0
1 107 PHE QE 66 no 100.0 100.0 32.266 32.281 0.015 5 2 no 0.124 0 0
1 109 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 110 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 ARG QB 39 no 100.0 100.0 0.032 0.032 0.000 10 2 no 0.000 0 0
1 112 PHE QB 57 no 100.0 100.0 0.599 0.599 0.000 7 0 no 0.000 0 0
1 112 PHE QD 27 no 100.0 100.0 14.029 14.029 0.000 13 4 no 0.012 0 0
1 112 PHE QE 53 no 100.0 99.8 27.904 27.963 0.059 8 1 no 0.237 0 0
stop_
save_
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