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 |
|
|
396522 |
1sj6   |
6152 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sj6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 0.062
_Stereo_assign_list.Total_e_high_states 0.130
_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 3 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 5 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 5 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 8 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 32 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 17 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 18 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLN QE 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 20 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 21 GLN QG 47 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 23 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 26 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 28 LEU QB 16 no 15.0 98.8 0.005 0.005 0.000 7 0 no 0.014 0 0
1 28 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 29 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 31 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 32 ARG QB 79 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 32 ARG QG 91 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 34 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 35 TYR QB 4 no 5.0 100.0 0.013 0.013 0.000 11 0 no 0.003 0 0
1 36 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 36 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 36 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 37 LEU QB 26 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.098 0 0
1 37 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 38 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 39 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 41 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLN QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 42 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 46 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 49 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 53 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 56 ASN QB 3 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 56 ASN QD 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 57 PRO QB 65 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.192 0 0
1 57 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 62 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 63 GLN QE 1 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0
1 63 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 64 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 66 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 66 ASN QD 33 no 20.0 100.0 0.048 0.048 0.000 5 0 no 0.007 0 0
1 67 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.030 0 0
1 69 GLN QB 40 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 70 TYR QB 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.035 0 0
1 70 TYR QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QE 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 71 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 72 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 75 GLU QB 57 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.062 0 0
1 75 GLU QG 37 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.031 0 0
1 76 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 18 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.104 0 0
1 77 PHE QB 6 no 100.0 0.2 0.000 0.001 0.000 10 0 no 0.033 0 0
1 78 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 81 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 GLN QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 84 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 86 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QG 54 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.057 0 0
1 88 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 89 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 89 PHE QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PHE QE 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 90 LEU QB 51 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 90 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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