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 |
|
|
548533 |
2lxd   |
16779 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 0.089
_Stereo_assign_list.Total_e_high_states 26.586
_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 7 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QB 36 no 100.0 99.8 3.678 3.685 0.007 4 0 no 0.299 0 0
1 9 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 12 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 13 CYS QB 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 18 LYS QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 18 LYS QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.114 0 0
1 19 ARG QG 64 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 20 ILE QG 5 no 100.0 99.2 1.911 1.926 0.015 10 0 no 0.187 0 0
1 24 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 24 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 25 MET QB 16 no 100.0 99.5 1.856 1.866 0.010 6 0 no 0.260 0 0
1 25 MET QG 62 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 28 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0
1 30 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 31 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 32 LYS QB 31 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 34 TYR QB 20 no 100.0 100.0 0.284 0.284 0.000 5 0 no 0.000 0 0
1 36 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 37 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 CYS QB 7 no 100.0 100.0 1.234 1.234 0.000 9 0 no 0.037 0 0
1 39 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 41 CYS QB 2 no 100.0 100.0 3.161 3.161 0.000 14 0 no 0.046 0 0
1 45 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 46 LYS QB 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 47 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 49 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QG 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.037 0 0
1 54 TYR QB 11 no 100.0 100.0 0.359 0.359 0.000 7 0 no 0.000 0 0
1 55 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 15 no 100.0 99.9 7.022 7.028 0.007 6 0 no 0.311 0 0
1 56 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 57 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 58 ASN QB 12 no 100.0 99.9 1.101 1.101 0.001 7 2 no 0.041 0 0
1 58 ASN QD 8 no 100.0 99.9 1.506 1.508 0.002 9 2 no 0.062 0 0
1 60 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.091 0 0
1 65 GLN QB 19 no 100.0 100.0 0.869 0.869 0.000 5 0 no 0.027 0 0
1 65 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 68 TYR QB 18 no 100.0 100.0 0.701 0.701 0.000 5 0 no 0.000 0 0
1 70 TRP QB 9 no 100.0 100.0 0.291 0.291 0.000 8 0 no 0.000 0 0
1 72 LYS QB 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 72 LYS QG 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.075 0 0
1 73 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 74 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ASN QD 1 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.043 0 0
1 86 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 88 MET QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 88 MET QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 89 VAL QG 43 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.154 0 0
1 90 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.042 0 0
1 91 GLY QA 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 93 PRO QB 17 no 100.0 99.5 2.524 2.537 0.013 5 0 no 0.400 0 0
1 100 PHE QB 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 104 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 105 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 110 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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