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 |
|
|
435905 |
2jzy   |
15632 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jzy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.016
_Stereo_assign_list.Total_e_high_states 176.736
_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 5 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 ILE QG 24 no 100.0 100.0 3.316 3.316 0.000 9 0 no 0.000 0 0
1 10 ASP QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 11 MET QB 8 no 100.0 99.9 1.016 1.017 0.001 13 1 no 0.062 0 0
1 11 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 VAL QG 2 no 100.0 100.0 9.245 9.245 0.000 22 5 no 0.042 0 0
1 14 ASP QB 11 no 100.0 100.0 1.656 1.656 0.000 12 1 no 0.019 0 0
1 15 MET QB 67 no 100.0 100.0 0.547 0.547 0.000 3 0 no 0.009 0 0
1 15 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 VAL QG 4 no 100.0 100.0 7.729 7.729 0.000 20 2 no 0.008 0 0
1 17 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 17 no 100.0 100.0 5.730 5.730 0.000 11 3 no 0.037 0 0
1 21 ILE QG 9 no 100.0 100.0 1.278 1.278 0.000 13 2 no 0.015 0 0
1 24 GLY QA 60 no 100.0 100.0 0.474 0.474 0.000 4 0 no 0.000 0 0
1 25 LYS QB 38 no 100.0 99.9 0.353 0.353 0.000 6 0 no 0.067 0 0
1 25 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.077 0 0
1 25 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 26 LYS QB 31 no 100.0 100.0 2.515 2.515 0.000 7 0 no 0.048 0 0
1 26 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 66 no 100.0 100.0 1.933 1.933 0.000 3 0 no 0.015 0 0
1 28 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 5 no 100.0 99.8 1.189 1.191 0.002 20 5 no 0.057 0 0
1 36 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 37 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 38 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 39 LEU QB 65 no 100.0 100.0 0.824 0.824 0.000 3 0 no 0.000 0 0
1 39 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 41 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QD 21 no 100.0 100.0 10.007 10.007 0.000 10 3 no 0.033 0 0
1 42 GLN QB 19 no 100.0 100.0 1.689 1.689 0.000 10 2 no 0.006 0 0
1 42 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 26 no 100.0 100.0 4.271 4.271 0.000 9 4 no 0.016 0 0
1 45 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 GLU QB 44 no 100.0 100.0 3.409 3.410 0.000 5 2 no 0.035 0 0
1 46 GLU QG 18 no 100.0 100.0 2.592 2.592 0.000 11 4 no 0.016 0 0
1 47 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.044 0 0
1 48 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LEU QD 6 no 100.0 100.0 10.026 10.027 0.000 17 5 no 0.043 0 0
1 49 PRO QB 42 no 100.0 100.0 1.924 1.924 0.000 5 0 no 0.016 0 0
1 52 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 80 no 100.0 100.0 0.311 0.311 0.000 2 0 no 0.000 0 0
1 54 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 SER QB 20 no 100.0 100.0 1.902 1.902 0.000 10 3 no 0.000 0 0
1 56 LEU QB 16 no 100.0 100.0 3.063 3.063 0.000 11 3 no 0.033 0 0
1 56 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 1 no 100.0 100.0 15.007 15.007 0.000 24 4 no 0.033 0 0
1 59 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 MET QB 41 no 100.0 100.0 1.902 1.902 0.000 6 3 no 0.010 0 0
1 60 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 65 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.042 0 0
1 68 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 69 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 29 no 100.0 100.0 1.225 1.225 0.000 8 0 no 0.008 0 0
1 71 VAL QG 7 no 100.0 100.0 17.584 17.584 0.000 15 4 no 0.015 0 0
1 73 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 74 ARG QB 27 no 100.0 100.0 2.670 2.670 0.000 8 0 no 0.025 0 0
1 74 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ARG QD 25 no 100.0 100.0 1.663 1.663 0.000 9 3 no 0.015 0 0
1 75 ARG QG 23 no 100.0 100.0 1.645 1.645 0.000 9 0 no 0.000 0 0
1 76 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 13 no 100.0 100.0 13.398 13.398 0.000 11 1 no 0.030 0 0
1 77 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.174 0 0
1 79 LYS QB 35 no 100.0 100.0 2.935 2.935 0.000 6 0 no 0.007 0 0
1 80 ILE QG 51 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 81 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASP QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.192 0 0
1 83 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 84 PHE QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 85 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 86 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 88 LEU QB 15 no 100.0 100.0 2.888 2.888 0.000 11 2 no 0.031 0 0
1 88 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 89 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 HIS QB 43 no 100.0 100.0 0.966 0.966 0.000 5 2 no 0.000 0 0
1 92 VAL QG 14 no 100.0 100.0 7.501 7.502 0.000 11 2 no 0.016 0 0
1 96 GLY QA 22 no 100.0 100.0 2.129 2.129 0.000 9 0 no 0.000 0 0
1 97 TYR QB 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 98 VAL QG 3 no 100.0 100.0 28.207 28.207 0.000 21 4 no 0.045 0 0
1 99 LEU QD 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 101 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 103 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 104 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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