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 |
|
|
566750 |
2mby   |
19416 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mby
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 1
_Stereo_assign_list.Total_e_low_states 0.012
_Stereo_assign_list.Total_e_high_states 46.923
_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 PRO QB 24 no 100.0 100.0 0.039 0.039 0.000 6 1 no 0.000 0 0
1 2 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 2 PRO QG 35 no 100.0 100.0 0.157 0.157 0.000 5 3 no 0.000 0 0
1 3 GLU QB 51 no 100.0 100.0 0.502 0.502 0.000 3 0 no 0.008 0 0
1 3 GLU QG 50 no 100.0 100.0 0.932 0.933 0.000 3 0 no 0.008 0 0
1 5 ASP QB 39 no 100.0 100.0 0.492 0.492 0.000 4 0 no 0.000 0 0
1 6 PHE QB 7 no 100.0 100.0 0.366 0.366 0.000 10 2 no 0.006 0 0
1 6 PHE QD 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 TYR QD 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 ARG QB 20 no 100.0 100.0 0.020 0.020 0.000 7 2 no 0.000 0 0
1 8 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 ARG QG 9 no 100.0 100.0 0.060 0.060 0.000 10 4 no 0.000 0 0
1 9 PHE QB 22 no 100.0 100.0 0.621 0.621 0.000 6 0 no 0.000 0 0
1 9 PHE QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QB 38 no 100.0 100.0 3.028 3.028 0.000 4 0 no 0.015 0 0
1 10 GLN QG 33 no 100.0 100.0 0.009 0.009 0.000 5 1 no 0.000 0 0
1 11 VAL QG 4 no 100.0 100.0 5.814 5.815 0.001 13 2 no 0.025 0 0
1 12 ARG QB 59 no 100.0 99.9 0.744 0.745 0.001 3 1 no 0.025 0 0
1 12 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 12 ARG QG 26 no 100.0 100.0 1.370 1.370 0.000 6 2 no 0.013 0 0
1 13 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 83 no 100.0 100.0 0.358 0.358 0.000 1 0 no 0.000 0 0
1 14 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 48 no 100.0 100.0 0.369 0.369 0.000 3 0 no 0.000 0 0
1 15 LYS QB 82 no 100.0 100.0 0.393 0.393 0.000 1 0 no 0.000 0 0
1 15 LYS QG 81 no 100.0 99.7 0.382 0.383 0.001 1 0 no 0.036 0 0
1 16 LYS QB 67 no 100.0 100.0 1.144 1.144 0.000 2 0 no 0.002 0 0
1 16 LYS QD 58 no 100.0 100.0 0.058 0.058 0.000 3 1 no 0.000 0 0
1 16 LYS QG 80 no 100.0 99.7 0.304 0.305 0.001 1 0 no 0.028 0 0
1 17 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLN QG 47 no 100.0 100.0 1.323 1.323 0.000 3 0 no 0.000 0 0
1 18 GLU QB 46 no 100.0 100.0 0.554 0.554 0.000 3 0 no 0.000 0 0
1 19 ILE QG 2 no 100.0 100.0 0.118 0.118 0.000 15 0 no 0.000 0 0
1 20 ASN QB 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 GLN QB 34 no 100.0 100.0 1.666 1.666 0.000 5 2 no 0.000 0 0
1 21 GLN QG 42 no 100.0 100.0 0.535 0.535 0.000 4 1 no 0.003 0 0
1 22 LEU QB 32 no 100.0 100.0 0.063 0.063 0.000 5 1 no 0.000 0 0
1 22 LEU QD 17 no 100.0 100.0 2.682 2.682 0.000 7 1 no 0.000 0 0
1 23 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 23 LEU QD 16 no 100.0 100.0 2.455 2.455 0.000 7 1 no 0.000 0 0
1 24 SER QB 28 no 100.0 100.0 0.690 0.690 0.000 5 0 no 0.000 0 0
1 25 LYS QB 41 no 100.0 93.2 0.000 0.000 0.000 4 1 no 0.016 0 0
1 25 LYS QD 66 no 100.0 100.0 0.497 0.497 0.000 2 0 no 0.000 0 0
1 25 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 26 PHE QB 23 no 100.0 100.0 0.191 0.191 0.000 6 1 no 0.007 0 0
1 26 PHE QD 40 no 100.0 100.0 3.589 3.589 0.000 4 1 no 0.000 0 0
1 27 LYS QB 37 no 100.0 100.0 0.487 0.487 0.000 4 0 no 0.004 0 0
1 27 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 64 no 100.0 100.0 0.224 0.224 0.000 2 0 no 0.007 0 0
1 28 GLU QB 31 no 100.0 100.0 0.236 0.236 0.000 5 1 no 0.002 0 0
1 28 GLU QG 55 no 100.0 100.0 0.592 0.592 0.000 3 1 no 0.000 0 0
1 29 ASP QB 6 no 100.0 99.9 0.833 0.834 0.001 12 0 no 0.031 0 0
1 30 GLN QB 45 no 100.0 100.0 0.054 0.054 0.000 4 3 no 0.000 0 0
1 30 GLN QE 13 no 100.0 100.0 0.000 0.000 0.000 8 5 no 0.013 0 0
1 30 GLN QG 27 no 100.0 100.0 0.005 0.005 0.000 6 3 no 0.048 0 0
1 31 GLU QB 54 no 100.0 100.0 0.028 0.028 0.000 3 1 no 0.000 0 0
1 31 GLU QG 30 no 100.0 100.0 0.619 0.619 0.000 5 1 no 0.000 0 0
1 32 ARG QB 15 no 100.0 100.0 0.651 0.651 0.000 7 1 no 0.000 0 0
1 32 ARG QD 53 no 100.0 100.0 0.014 0.014 0.000 3 1 no 0.000 0 0
1 32 ARG QG 19 no 100.0 98.5 0.224 0.227 0.003 7 2 no 0.039 0 0
1 33 ILE QG 11 no 100.0 99.9 0.309 0.310 0.000 9 0 no 0.021 0 0
1 34 LYS QB 52 no 100.0 98.2 0.036 0.037 0.001 3 1 no 0.026 0 0
1 34 LYS QD 63 no 100.0 100.0 0.065 0.065 0.000 2 0 no 0.000 0 0
1 34 LYS QG 18 no 100.0 100.0 2.483 2.484 0.001 7 2 no 0.022 0 0
1 35 VAL QG 1 no 100.0 100.0 6.171 6.171 0.000 16 2 no 0.011 0 0
1 36 MET QB 12 no 100.0 100.0 0.102 0.102 0.000 8 4 no 0.000 0 0
1 36 MET QG 3 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.032 0 0
1 37 LYS QB 21 no 100.0 100.0 0.018 0.018 0.000 6 0 no 0.001 0 0
1 37 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QG 76 no 100.0 100.0 1.107 1.107 0.000 1 0 no 0.000 0 0
1 39 LYS QB 62 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 40 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 ARG QG 85 no 100.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 41 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LYS QD 74 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 42 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 42 PHE QD 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 44 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 44 PRO QD 5 no 100.0 100.0 1.079 1.079 0.000 13 9 no 0.009 0 0
1 44 PRO QG 10 no 100.0 100.0 0.038 0.038 0.000 10 10 no 0.000 0 0
1 45 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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