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 |
|
|
578095 |
2mar   |
19372 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mar
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.219
_Stereo_assign_list.Total_e_high_states 0.219
_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 4 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0
1 18 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QD 3 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.082 0 0
1 25 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 25 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.111 0 0
1 28 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 29 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QD 24 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.089 0 0
1 38 LYS QB 45 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.105 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 LEU QB 1 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.138 0 0
1 40 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 41 ASP QB 22 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.105 0 0
1 43 TRP QB 6 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.106 0 0
1 44 VAL QG 21 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.171 0 0
1 45 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 47 LEU QB 9 no 0.0 0.0 0.000 0.009 0.009 8 0 no 0.136 0 0
1 47 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 48 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 49 GLY QA 19 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.182 0 0
1 50 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 51 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 18 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.097 0 0
1 54 LYS QD 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.165 0 0
1 55 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 59 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 59 LYS QE 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 61 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 MET QB 72 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.153 0 0
1 69 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 75 GLU QB 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 77 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 13 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.308 0 0
1 83 GLU QG 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 90 GLU QB 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.116 0 0
1 92 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 96 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 97 ASP QB 10 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.085 0 0
1 98 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 28 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.104 0 0
1 101 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 105 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 ILE QG 11 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0
1 116 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 118 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 VAL QG 8 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.350 0 0
1 122 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLU QG 7 no 100.0 0.0 0.000 0.126 0.126 8 0 no 0.476 0 0
1 124 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ILE QG 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 130 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 132 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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