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 |
|
|
416614 |
2dk7   |
11357 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dk7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.012
_Stereo_assign_list.Total_e_high_states 298.590
_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 8 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.054 0 0
1 11 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.027 0 0
1 11 PRO QD 48 no 100.0 99.9 0.465 0.465 0.000 9 4 no 0.067 0 0
1 11 PRO QG 58 no 100.0 100.0 1.099 1.099 0.001 7 2 no 0.103 0 0
1 12 VAL QG 16 no 100.0 100.0 5.235 5.235 0.000 20 4 no 0.004 0 0
1 16 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PRO QD 56 no 100.0 99.6 0.992 0.996 0.004 7 0 no 0.081 0 0
1 16 PRO QG 76 no 100.0 100.0 0.303 0.303 0.000 3 0 no 0.000 0 0
1 17 ILE QG 17 no 100.0 100.0 3.521 3.521 0.000 20 9 no 0.002 0 0
1 18 PRO QD 42 no 100.0 100.0 1.364 1.364 0.000 10 2 no 0.000 0 0
1 19 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 53 no 100.0 100.0 1.867 1.867 0.000 8 4 no 0.002 0 0
1 21 PRO QD 34 no 100.0 100.0 4.822 4.822 0.000 13 2 no 0.021 0 0
1 21 PRO QG 32 no 100.0 100.0 2.261 2.261 0.000 14 4 no 0.014 0 0
1 22 TRP QB 9 no 100.0 100.0 2.880 2.881 0.001 23 6 no 0.060 0 0
1 23 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.065 0 0
1 24 VAL QG 2 no 100.0 100.0 28.950 28.950 0.000 51 12 no 0.017 0 0
1 25 VAL QG 3 no 100.0 100.0 52.411 52.411 0.000 44 9 no 0.065 0 0
1 26 TRP QB 24 no 100.0 100.0 1.828 1.828 0.000 16 3 no 0.003 0 0
1 28 GLY QA 41 no 100.0 100.0 1.631 1.631 0.000 10 2 no 0.018 0 0
1 29 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 30 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 31 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 31 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 32 VAL QG 4 no 100.0 100.0 8.892 8.892 0.000 43 7 no 0.010 0 0
1 33 PHE QB 37 no 100.0 100.0 1.452 1.452 0.000 12 2 no 0.006 0 0
1 34 PHE QB 14 no 100.0 100.0 3.038 3.038 0.000 21 11 no 0.003 0 0
1 35 TYR QB 29 no 100.0 100.0 1.017 1.017 0.000 14 2 no 0.002 0 0
1 36 ASN QB 8 no 100.0 100.0 1.844 1.844 0.000 24 8 no 0.005 0 0
1 36 ASN QD 36 no 100.0 100.0 1.166 1.166 0.000 13 8 no 0.002 0 0
1 37 PRO QB 59 no 100.0 100.0 2.923 2.923 0.000 6 0 no 0.005 0 0
1 37 PRO QD 27 no 100.0 100.0 0.694 0.694 0.000 15 4 no 0.034 0 0
1 37 PRO QG 75 no 100.0 100.0 1.209 1.209 0.000 3 0 no 0.000 0 0
1 40 ARG QB 57 no 100.0 100.0 1.191 1.191 0.000 7 2 no 0.014 0 0
1 40 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 ARG QG 55 no 100.0 100.0 2.625 2.625 0.000 7 0 no 0.004 0 0
1 41 LEU QB 18 no 100.0 100.0 1.281 1.281 0.000 19 8 no 0.008 0 0
1 41 LEU QD 13 no 100.0 100.0 12.155 12.155 0.000 21 11 no 0.000 0 0
1 42 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 43 MET QB 28 no 100.0 100.0 7.103 7.103 0.000 15 5 no 0.003 0 0
1 43 MET QG 10 no 100.0 100.0 3.582 3.582 0.000 23 7 no 0.004 0 0
1 44 TRP QB 39 no 100.0 100.0 1.603 1.603 0.000 10 1 no 0.002 0 0
1 45 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 46 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 ARG QD 5 no 100.0 100.0 0.779 0.779 0.000 34 17 no 0.033 0 0
1 46 ARG QG 25 no 100.0 100.0 2.578 2.578 0.000 16 6 no 0.024 0 0
1 47 PRO QB 20 no 100.0 100.0 6.238 6.238 0.000 18 5 no 0.029 0 0
1 47 PRO QD 19 no 100.0 100.0 6.002 6.002 0.000 19 10 no 0.024 0 0
1 47 PRO QG 7 no 100.0 100.0 6.746 6.746 0.000 32 14 no 0.007 0 0
1 48 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.046 0 0
1 49 ASP QB 12 no 100.0 100.0 0.991 0.991 0.000 21 9 no 0.012 0 0
1 50 LEU QB 15 no 100.0 100.0 1.865 1.866 0.000 21 15 no 0.033 0 0
1 50 LEU QD 1 no 100.0 100.0 51.195 51.195 0.000 64 33 no 0.021 0 0
1 51 ILE QG 23 no 100.0 100.0 2.219 2.219 0.000 17 6 no 0.015 0 0
1 52 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 11 no 100.0 100.0 1.868 1.868 0.000 21 9 no 0.040 0 0
1 53 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.021 0 0
1 53 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 55 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 56 VAL QG 6 no 100.0 100.0 33.504 33.504 0.000 33 12 no 0.019 0 0
1 57 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QB 22 no 100.0 100.0 3.018 3.018 0.000 17 4 no 0.003 0 0
1 58 LYS QD 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 58 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.063 0 0
1 59 ILE QG 35 no 100.0 100.0 1.862 1.862 0.000 13 3 no 0.002 0 0
1 60 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.010 0 0
1 61 GLN QB 40 no 100.0 100.0 4.418 4.418 0.000 10 2 no 0.007 0 0
1 61 GLN QG 33 no 100.0 100.0 4.608 4.608 0.000 13 2 no 0.003 0 0
1 62 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 63 PRO QB 30 no 100.0 99.9 1.298 1.299 0.001 14 4 no 0.097 0 0
1 63 PRO QD 26 no 100.0 100.0 2.328 2.329 0.001 15 2 no 0.081 0 0
1 63 PRO QG 54 no 100.0 100.0 1.303 1.303 0.000 7 0 no 0.002 0 0
1 64 PRO QB 74 no 100.0 100.0 0.786 0.786 0.000 3 0 no 0.000 0 0
1 64 PRO QD 21 no 100.0 100.0 1.624 1.625 0.001 17 4 no 0.097 0 0
1 64 PRO QG 47 no 100.0 100.0 1.942 1.942 0.000 9 0 no 0.002 0 0
1 65 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 66 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 67 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
stop_
save_
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