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 |
|
|
433306 |
2jua   |
15437 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jua
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.045
_Stereo_assign_list.Total_e_high_states 19.078
_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 2 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.005 0 0
1 3 GLY QA 26 no 100.0 50.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 4 LYS QB 23 no 100.0 0.0 0.000 0.004 0.004 11 3 no 0.214 0 0
1 5 LEU QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 5 LEU QD 16 no 100.0 100.0 1.240 1.240 0.000 13 5 no 0.000 0 0
1 6 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 8 LEU QD 8 no 100.0 100.0 2.548 2.548 0.000 16 3 no 0.000 0 0
1 9 LEU QB 30 no 90.0 7.8 0.000 0.000 0.000 9 0 no 0.030 0 0
1 9 LEU QD 22 no 90.0 100.0 0.138 0.138 0.000 11 0 no 0.000 0 0
1 11 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 12 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 12 LEU QD 54 no 100.0 100.0 0.305 0.305 0.000 6 1 no 0.000 0 0
1 13 GLN QB 56 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.088 0 0
1 13 GLN QE 60 no 85.0 99.9 0.046 0.046 0.000 5 1 no 0.030 0 0
1 13 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 GLU QB 51 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.134 0 0
1 15 VAL QG 3 no 20.0 100.0 0.002 0.002 0.000 21 6 no 0.000 0 0
1 16 LEU QD 24 no 100.0 100.0 1.958 1.959 0.000 11 5 no 0.087 0 0
1 18 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 19 VAL QG 34 no 90.0 100.0 1.527 1.527 0.000 9 3 no 0.000 0 0
1 20 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.087 0 0
1 21 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 24 GLN QB 93 no 35.0 100.0 0.017 0.017 0.000 1 1 no 0.000 0 0
1 25 GLY QA 69 no 100.0 100.0 0.768 0.768 0.000 4 0 no 0.009 0 0
1 26 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 29 ASN QB 35 no 10.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0
1 31 ASN QD 59 no 45.0 99.9 0.059 0.059 0.000 5 0 no 0.027 0 0
1 33 VAL QG 38 no 30.0 57.0 0.020 0.035 0.015 8 3 no 0.230 0 0
1 36 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.029 0 0
1 37 LEU QD 29 no 80.0 100.0 0.377 0.377 0.000 9 0 no 0.000 0 0
1 38 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 ASN QB 45 no 5.0 50.0 0.000 0.000 0.000 7 1 no 0.016 0 0
1 40 VAL QG 5 no 100.0 100.0 1.570 1.570 0.000 21 7 no 0.000 0 0
1 41 ILE QG 61 no 70.0 97.2 0.042 0.043 0.001 5 3 no 0.088 0 0
1 43 ASP QB 15 no 10.0 98.8 0.005 0.005 0.000 13 3 no 0.021 0 0
1 46 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 47 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 48 MET QG 36 no 35.0 100.0 0.134 0.134 0.000 8 2 no 0.007 0 0
1 49 GLN QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.061 0 0
1 49 GLN QE 91 no 15.0 90.9 0.012 0.013 0.001 1 0 no 0.108 0 0
1 53 SER QB 9 no 100.0 0.0 0.000 0.002 0.002 15 0 no 0.096 0 0
1 54 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.021 0 0
1 57 LEU QB 20 no 45.0 98.5 0.028 0.029 0.000 12 7 no 0.057 0 0
1 57 LEU QD 18 no 100.0 100.0 1.705 1.705 0.000 13 7 no 0.000 0 0
1 58 GLN QE 82 no 100.0 99.9 1.438 1.440 0.002 2 0 no 0.065 0 0
1 60 MET QG 21 no 95.0 100.0 0.684 0.685 0.000 12 10 no 0.057 0 0
1 61 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 61 MET QG 77 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 62 LYS QB 90 no 10.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 63 GLU QB 72 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.013 0 0
1 64 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QB 58 no 10.0 98.6 0.032 0.033 0.000 5 0 no 0.074 0 0
1 66 GLN QG 81 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 67 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 68 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.007 0 0
1 68 LEU QD 10 no 35.0 100.0 0.006 0.006 0.000 14 1 no 0.000 0 0
1 69 ASP QB 44 no 10.0 99.5 0.006 0.006 0.000 7 1 no 0.016 0 0
1 70 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 70 GLU QG 66 no 5.0 42.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 71 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 72 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 73 GLN QG 89 no 15.0 100.0 0.007 0.007 0.000 1 0 no 0.002 0 0
1 74 GLN QE 80 no 90.0 100.0 0.494 0.494 0.000 2 0 no 0.019 0 0
1 75 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 75 LEU QD 11 no 95.0 100.0 0.199 0.199 0.000 14 3 no 0.000 0 0
1 77 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 82 LEU QB 63 no 85.0 93.4 0.059 0.063 0.004 4 0 no 0.094 0 0
1 82 LEU QD 7 no 100.0 100.0 0.966 0.966 0.000 17 6 no 0.000 0 0
1 85 VAL QG 4 no 90.0 100.0 0.250 0.250 0.000 21 7 no 0.000 0 0
1 86 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 88 ASN QB 17 no 10.0 99.9 0.020 0.020 0.000 13 6 no 0.015 0 0
1 88 ASN QD 87 no 30.0 100.0 0.011 0.011 0.000 2 2 no 0.000 0 0
1 90 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 95 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 96 LEU QB 27 no 100.0 100.0 0.060 0.060 0.000 10 1 no 0.000 0 0
1 96 LEU QD 6 no 100.0 100.0 2.244 2.245 0.001 18 4 no 0.073 0 0
1 97 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 98 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 99 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 LEU QD 19 no 100.0 100.0 0.019 0.019 0.000 12 3 no 0.000 0 0
1 100 VAL QG 2 no 15.0 100.0 0.000 0.000 0.000 21 4 no 0.000 0 0
1 101 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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