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 |
|
|
442616 |
2kd2   |
16103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kd2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.349
_Stereo_assign_list.Total_e_high_states 4.850
_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 13 SER QB 11 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.065 0 0
1 16 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QD 6 no 100.0 100.0 1.476 1.476 0.000 18 8 no 0.000 0 0
1 18 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 66 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.137 0 0
1 19 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.000 0 0
1 20 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 64 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.183 0 0
1 24 LEU QD 8 no 100.0 100.0 0.004 0.004 0.000 13 7 no 0.000 0 0
1 25 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 VAL QG 19 no 100.0 100.0 0.559 0.559 0.000 8 0 no 0.000 0 0
1 28 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LEU QD 3 no 100.0 100.0 0.422 0.422 0.000 24 2 no 0.000 0 0
1 29 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 29 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 30 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 VAL QG 2 no 5.0 100.0 0.000 0.000 0.000 27 2 no 0.000 0 0
1 36 TRP QB 16 no 100.0 0.0 0.000 0.162 0.162 8 0 no 0.410 0 0
1 37 CYS QB 12 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.151 0 0
1 38 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 38 ASN QD 10 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
1 40 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 41 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 MET QG 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 43 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 46 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 48 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 49 VAL QG 7 no 35.0 100.0 0.007 0.007 0.000 14 2 no 0.000 0 0
1 51 ASP QB 41 no 0.0 0.0 0.000 0.020 0.020 4 0 no 0.181 0 0
1 52 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 54 GLU QB 15 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.142 0 0
1 54 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 57 PHE QB 14 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.076 0 0
1 59 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 63 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 66 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 LYS QB 24 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.118 0 0
1 67 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 71 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 HIS QB 23 no 100.0 0.0 0.000 0.073 0.073 6 0 no 0.274 0 0
1 82 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 1 no 100.0 100.0 1.797 1.797 0.000 36 10 no 0.000 0 0
1 83 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 84 VAL QG 5 no 100.0 100.0 0.226 0.226 0.000 22 11 no 0.000 0 0
1 85 ASP QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 86 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 88 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 GLU QB 9 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.092 0 0
1 91 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QD 34 no 60.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
stop_
save_
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