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 |
|
|
588596 |
2myy   |
25464 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 9.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 12.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 62.649
_Stereo_assign_list.Total_e_high_states 435.406
_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 10 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QD 51 no 50.0 32.2 0.591 1.836 1.245 4 0 yes 2.599 4 6
1 14 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 16 GLU QG 33 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 17 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 18 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 MET QB 23 no 100.0 100.0 2.831 2.831 0.000 8 0 no 0.009 0 0
1 19 MET QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 32 no 100.0 100.0 0.816 0.816 0.000 6 0 no 0.004 0 0
1 20 PHE QD 21 yes 100.0 100.0 21.961 21.961 0.000 9 2 no 0.014 0 0
1 20 PHE QE 13 yes 100.0 100.0 48.659 48.659 0.000 14 10 no 0.013 0 0
1 21 PHE QB 10 no 100.0 100.0 2.645 2.645 0.000 15 7 no 0.013 0 0
1 21 PHE QD 8 yes 95.0 95.1 48.645 51.146 2.501 16 5 yes 3.162 11 14
1 21 PHE QE 14 yes 95.0 94.7 55.171 58.281 3.110 13 4 yes 3.143 10 12
1 22 VAL QG 1 no 100.0 68.6 24.783 36.111 11.328 46 18 yes 3.221 6 6
1 23 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QD 18 no 100.0 0.0 0.000 0.311 0.311 10 6 no 0.004 0 0
1 24 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ASN QB 27 no 100.0 100.0 0.716 0.716 0.000 7 2 no 0.033 0 0
1 26 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 29 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 29 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 LEU QB 17 no 100.0 69.8 6.708 9.612 2.904 10 6 no 0.022 0 0
1 32 LEU QD 4 no 0.0 0.0 0.000 1.851 1.851 18 14 no 0.009 0 0
1 33 TRP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.013 0 0
1 34 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 PRO QD 37 no 100.0 100.0 0.190 0.190 0.000 5 0 no 0.000 0 0
1 34 PRO QG 20 no 100.0 100.0 0.989 0.989 0.000 9 1 no 0.010 0 0
1 36 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PHE QD 44 no 90.0 99.6 0.033 0.033 0.000 4 0 no 0.259 0 0
1 38 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 40 PRO QB 31 no 100.0 100.0 2.334 2.334 0.000 6 0 no 0.000 0 0
1 40 PRO QD 6 no 95.0 17.6 2.538 14.445 11.907 17 5 yes 3.691 1 1
1 40 PRO QG 22 no 100.0 100.0 2.637 2.637 0.000 8 0 no 0.004 0 0
1 42 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 43 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QB 19 no 100.0 100.0 0.618 0.618 0.000 9 1 no 0.000 0 0
1 44 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 ARG QG 11 no 100.0 100.0 0.403 0.403 0.000 14 2 no 0.018 0 0
1 45 VAL QG 3 no 100.0 79.2 17.580 22.190 4.610 26 9 yes 1.717 3 3
1 46 VAL QG 2 no 100.0 70.3 21.191 30.153 8.961 30 8 yes 3.003 8 9
1 47 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 PHE QD 9 yes 100.0 100.0 47.087 47.102 0.015 15 7 no 0.331 0 0
1 48 GLY QA 34 no 100.0 97.4 1.936 1.987 0.051 6 2 no 0.005 0 0
1 49 GLU QB 25 no 100.0 0.0 0.000 0.621 0.621 8 2 no 0.000 0 0
1 49 GLU QG 42 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 51 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QB 26 no 100.0 100.0 2.483 2.483 0.001 8 4 no 0.107 0 0
1 52 ARG QD 57 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.107 0 0
1 52 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 30 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 55 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.014 0 0
1 56 VAL QG 7 no 100.0 100.0 14.441 14.441 0.000 16 2 no 0.019 0 0
1 57 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 58 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 58 TYR QD 15 yes 85.0 80.8 23.976 29.656 5.680 13 6 yes 2.951 15 19
1 58 TYR QE 38 yes 85.0 78.7 7.539 9.583 2.043 5 4 yes 2.230 5 8
1 59 VAL QG 5 no 100.0 69.3 12.458 17.965 5.508 17 3 yes 2.807 3 3
1 60 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 68 PRO QD 39 no 90.0 100.0 0.799 0.799 0.000 4 0 no 0.015 0 0
1 69 LYS QB 56 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 69 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 69 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 75 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 75 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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