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 |
|
|
520637 |
2la4   |
17502 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.1
_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 0.067
_Stereo_assign_list.Total_e_high_states 46.645
_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 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 10 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 11 VAL QG 8 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.097 0 0
1 13 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 6 no 100.0 0.0 0.000 0.024 0.024 18 4 no 0.203 0 0
1 17 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.044 0 0
1 20 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.086 0 0
1 31 TYR QB 26 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.103 0 0
1 33 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 34 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 36 PRO QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 GLU QB 18 no 5.0 0.0 0.000 0.013 0.013 10 2 no 0.143 0 0
1 41 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.008 0 0
1 44 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 LEU QD 4 no 100.0 0.0 0.000 0.002 0.002 20 0 no 0.067 0 0
1 45 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.008 0 0
1 48 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 53 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.024 0 0
1 56 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 57 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 PHE QD 1 yes 100.0 100.0 40.555 40.575 0.020 35 4 no 0.123 0 0
1 57 PHE QE 7 yes 100.0 100.0 6.023 6.023 0.000 18 6 no 0.027 0 0
1 58 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 58 LYS QG 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 59 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.041 0 0
1 60 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 62 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 66 CYS QB 5 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.027 0 0
1 67 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 69 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 79 CYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.046 0 0
1 86 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QE 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 89 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 92 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 93 LEU QD 3 no 0.0 0.0 0.000 0.000 0.000 24 8 no 0.012 0 0
1 94 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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