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 |
|
|
600161 |
2n3w   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_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 10
_Stereo_assign_list.Total_e_low_states 0.009
_Stereo_assign_list.Total_e_high_states 298.956
_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 12 LEU QD 72 no 100.0 100.0 7.321 7.321 0.000 14 2 no 0.007 0 0
1 24 VAL QG 43 no 100.0 99.8 1.290 1.292 0.002 24 10 no 0.088 0 0
1 25 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.010 0 0
1 27 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.013 0 0
1 28 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 27 6 no 0.004 0 0
1 29 LEU QD 11 no 0.0 0.0 0.000 0.000 0.000 38 8 no 0.015 0 0
1 37 LEU QD 47 no 30.0 100.0 0.093 0.093 0.000 22 0 no 0.007 0 0
1 47 LEU QD 73 no 70.0 100.0 0.872 0.872 0.000 11 0 no 0.000 0 0
1 49 LEU QD 28 no 100.0 100.0 3.168 3.168 0.000 30 14 no 0.009 0 0
1 52 VAL QG 48 no 100.0 100.0 1.466 1.466 0.000 22 6 no 0.009 0 0
1 54 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QD 57 no 20.0 90.9 0.001 0.001 0.000 18 0 no 0.024 0 0
1 77 LEU QD 80 no 50.0 100.0 0.830 0.830 0.000 9 0 no 0.013 0 0
1 82 VAL QG 77 no 60.0 100.0 0.422 0.422 0.000 10 1 no 0.000 0 0
1 85 LEU QD 55 no 100.0 100.0 3.679 3.679 0.000 19 2 no 0.003 0 0
1 89 LEU QD 24 no 100.0 100.0 2.314 2.314 0.000 31 7 no 0.007 0 0
1 92 LEU QD 42 no 100.0 100.0 4.478 4.478 0.000 24 1 no 0.006 0 0
1 100 VAL QG 41 no 70.0 100.0 0.192 0.192 0.000 25 9 no 0.007 0 0
1 103 VAL QG 44 no 50.0 100.0 0.044 0.044 0.000 23 6 no 0.007 0 0
1 104 LEU QD 25 no 70.0 100.0 0.374 0.374 0.000 31 8 no 0.003 0 0
1 120 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 VAL QG 56 no 100.0 100.0 1.636 1.636 0.000 19 12 no 0.007 0 0
2 1 MET QB 52 no 30.0 99.9 0.301 0.302 0.000 20 17 no 0.062 0 0
2 2 GLN QE 89 no 20.0 100.0 0.003 0.003 0.000 5 3 no 0.000 0 0
2 4 PHE QB 50 no 100.0 100.0 1.540 1.540 0.000 20 0 no 0.026 0 0
2 5 VAL QG 4 no 100.0 100.0 37.364 37.365 0.000 67 29 no 0.031 0 0
2 8 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.006 0 0
2 17 VAL QG 2 no 100.0 100.0 46.514 46.514 0.001 95 35 no 0.062 0 0
2 18 GLU QB 69 no 100.0 100.0 0.264 0.264 0.000 14 0 no 0.010 0 0
2 19 PRO QB 54 no 100.0 100.0 0.147 0.147 0.000 19 1 no 0.006 0 0
2 20 SER QB 79 no 90.0 98.7 0.012 0.012 0.000 9 0 no 0.016 0 0
2 21 ASP QB 13 no 100.0 100.0 1.339 1.339 0.000 36 22 no 0.022 0 0
2 25 ASN QD 102 no 60.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
2 26 VAL QG 6 no 100.0 100.0 26.507 26.507 0.000 57 9 no 0.006 0 0
2 27 LYS QB 23 no 100.0 100.0 1.317 1.317 0.000 31 4 no 0.000 0 0
2 29 LYS QB 27 no 100.0 100.0 0.681 0.681 0.000 31 16 no 0.003 0 0
2 31 GLN QB 62 no 100.0 100.0 0.443 0.443 0.000 17 0 no 0.007 0 0
2 31 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 33 LYS QB 67 no 100.0 100.0 0.250 0.250 0.000 15 1 no 0.007 0 0
2 38 PRO QB 59 no 100.0 100.0 0.455 0.455 0.000 18 3 no 0.000 0 0
2 40 GLN QB 38 no 100.0 100.0 0.300 0.300 0.000 26 0 no 0.011 0 0
2 40 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 GLN QE 76 no 100.0 98.5 0.144 0.146 0.002 10 0 no 0.140 0 0
2 43 LEU QB 33 no 100.0 100.0 0.279 0.279 0.000 27 4 no 0.010 0 0
2 45 PHE QB 46 no 100.0 100.0 2.259 2.259 0.000 22 0 no 0.016 0 0
2 49 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 50 LEU QB 10 no 100.0 100.0 1.539 1.539 0.000 39 4 no 0.010 0 0
2 51 GLU QB 71 no 100.0 100.0 0.392 0.392 0.000 14 1 no 0.005 0 0
2 52 ASP QB 40 no 100.0 100.0 1.825 1.825 0.000 26 15 no 0.022 0 0
2 54 ARG QB 36 no 100.0 100.0 0.468 0.468 0.000 27 10 no 0.007 0 0
2 56 LEU QB 16 no 100.0 100.0 1.710 1.710 0.000 35 1 no 0.002 0 0
2 58 ASP QB 30 no 100.0 100.0 0.708 0.708 0.000 28 8 no 0.007 0 0
2 59 TYR QB 8 no 100.0 100.0 0.294 0.294 0.000 39 0 no 0.000 0 0
2 60 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 62 GLN QB 91 no 100.0 100.0 0.011 0.011 0.000 4 1 no 0.005 0 0
2 62 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 63 LYS QB 64 no 100.0 100.0 0.520 0.520 0.000 17 3 no 0.005 0 0
2 64 GLU QB 84 no 100.0 100.0 1.031 1.031 0.000 9 2 no 0.002 0 0
2 65 SER QB 20 no 100.0 100.0 1.512 1.512 0.000 33 0 no 0.007 0 0
2 68 HIS QB 82 no 100.0 100.0 0.206 0.206 0.000 9 1 no 0.013 0 0
2 69 LEU QB 18 no 100.0 100.0 0.973 0.973 0.000 35 5 no 0.002 0 0
2 70 VAL QG 15 no 100.0 100.0 1.153 1.153 0.000 35 1 no 0.014 0 0
2 71 LEU QD 94 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
2 73 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
3 1 MET QB 51 no 60.0 100.0 0.547 0.548 0.000 20 17 no 0.019 0 0
3 2 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
3 4 PHE QB 49 no 100.0 100.0 1.426 1.426 0.000 20 0 no 0.020 0 0
3 5 VAL QG 3 no 100.0 100.0 39.722 39.722 0.000 67 29 no 0.018 0 0
3 8 LEU QD 75 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
3 17 VAL QG 1 no 100.0 100.0 45.693 45.693 0.000 95 35 no 0.019 0 0
3 18 GLU QB 68 no 100.0 100.0 0.272 0.272 0.000 14 0 no 0.016 0 0
3 19 PRO QB 53 no 100.0 100.0 0.161 0.161 0.000 19 1 no 0.000 0 0
3 20 SER QB 78 no 90.0 99.4 0.007 0.007 0.000 9 0 no 0.011 0 0
3 21 ASP QB 12 no 100.0 100.0 1.360 1.360 0.000 36 22 no 0.021 0 0
3 25 ASN QD 100 no 70.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
3 26 VAL QG 5 no 100.0 100.0 28.587 28.587 0.000 57 9 no 0.001 0 0
3 27 LYS QB 22 no 100.0 100.0 1.461 1.461 0.000 31 4 no 0.000 0 0
3 29 LYS QB 26 no 100.0 100.0 0.760 0.760 0.000 31 16 no 0.000 0 0
3 31 GLN QB 61 no 100.0 100.0 0.453 0.453 0.000 17 0 no 0.005 0 0
3 31 GLN QE 93 no 20.0 100.0 0.072 0.072 0.000 3 0 no 0.004 0 0
3 33 LYS QB 66 no 100.0 100.0 0.243 0.243 0.000 15 1 no 0.005 0 0
3 38 PRO QB 58 no 100.0 100.0 0.600 0.600 0.000 18 3 no 0.003 0 0
3 40 GLN QB 37 no 100.0 100.0 0.144 0.144 0.000 26 0 no 0.004 0 0
3 40 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 41 GLN QE 74 no 100.0 100.0 0.122 0.122 0.000 10 0 no 0.005 0 0
3 43 LEU QB 32 no 100.0 100.0 0.358 0.358 0.000 27 4 no 0.016 0 0
3 45 PHE QB 45 no 100.0 100.0 2.533 2.533 0.000 22 0 no 0.011 0 0
3 49 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
3 50 LEU QB 9 no 100.0 100.0 1.162 1.162 0.000 39 4 no 0.016 0 0
3 51 GLU QB 70 no 100.0 100.0 0.305 0.305 0.000 14 1 no 0.001 0 0
3 52 ASP QB 39 no 100.0 100.0 1.829 1.829 0.000 26 15 no 0.011 0 0
3 54 ARG QB 35 no 100.0 100.0 0.514 0.514 0.000 27 10 no 0.009 0 0
3 56 LEU QB 14 no 100.0 100.0 1.869 1.869 0.000 35 1 no 0.000 0 0
3 58 ASP QB 29 no 100.0 100.0 0.694 0.695 0.000 28 8 no 0.009 0 0
3 59 TYR QB 7 no 100.0 100.0 0.538 0.538 0.000 39 0 no 0.004 0 0
3 60 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 62 GLN QB 90 no 100.0 100.0 0.033 0.033 0.000 4 1 no 0.006 0 0
3 62 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 63 LYS QB 63 no 100.0 100.0 0.508 0.508 0.000 17 3 no 0.004 0 0
3 64 GLU QB 83 no 100.0 100.0 0.964 0.964 0.000 9 2 no 0.010 0 0
3 65 SER QB 19 no 100.0 100.0 2.438 2.438 0.000 33 0 no 0.004 0 0
3 68 HIS QB 81 no 100.0 100.0 0.105 0.105 0.000 9 1 no 0.006 0 0
3 69 LEU QB 17 no 100.0 100.0 1.275 1.275 0.000 35 5 no 0.017 0 0
3 70 VAL QG 21 no 100.0 100.0 1.496 1.496 0.000 31 1 no 0.012 0 0
stop_
save_
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