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 |
|
|
552751 |
2lnx   |
18183 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.026
_Stereo_assign_list.Total_e_high_states 0.026
_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 12 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
1 18 ASP QB 31 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.080 0 0
1 22 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 GLY QA 13 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 28 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 29 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 31 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 31 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 33 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 37 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 11 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.159 0 0
1 38 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 27 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.078 0 0
1 40 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 41 HIS QB 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.057 0 0
1 44 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 46 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 47 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 68 VAL QG 1 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.167 0 0
1 69 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 74 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 78 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 79 TRP QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 80 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 81 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 88 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 91 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 92 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 93 GLU QB 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.066 0 0
1 94 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 GLU QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 96 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 97 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 99 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 101 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 102 SER QB 20 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 103 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 104 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 107 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 109 GLN QB 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0
1 110 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 110 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 114 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 119 LYS QG 6 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 121 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 122 GLU QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
stop_
save_
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