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 |
|
|
407650 |
1yel   |
6464 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yel
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.193
_Stereo_assign_list.Total_e_high_states 0.193
_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 GLY QA 90 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.172 0 0
1 9 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.024 0 0
1 10 GLN QB 27 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.174 0 0
1 10 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0
1 11 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 12 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 15 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 19 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 19 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 SER QB 39 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.078 0 0
1 22 LYS QB 38 no 95.0 0.0 0.000 0.004 0.004 6 0 no 0.154 0 0
1 23 SER QB 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0
1 24 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 LEU QD 3 no 100.0 0.0 0.000 0.001 0.001 24 8 no 0.062 0 0
1 25 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 26 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 28 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.043 0 0
1 30 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 33 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 82 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.121 0 0
1 35 PRO QD 25 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.186 0 0
1 37 PRO QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 38 PHE QB 50 no 100.0 0.0 0.000 0.033 0.033 6 4 no 0.207 0 0
1 39 PRO QB 24 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.064 0 0
1 39 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 42 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 43 ASP QB 20 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.093 0 0
1 44 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.054 0 0
1 44 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 45 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 45 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.044 0 0
1 46 ASP QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 48 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 50 ARG QD 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 50 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0
1 55 ARG QB 59 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.179 0 0
1 56 MET QG 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 57 LYS QB 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0
1 57 LYS QD 79 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.116 0 0
1 58 LYS QB 58 no 0.0 0.0 0.000 0.029 0.029 4 0 no 0.203 0 0
1 58 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 LYS QE 29 no 100.0 0.0 0.000 0.012 0.012 8 8 no 0.186 0 0
1 58 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 60 GLY QA 76 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.125 0 0
1 61 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 62 LYS QB 57 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.144 0 0
1 63 VAL QG 1 no 100.0 0.0 0.000 0.002 0.002 30 16 no 0.096 0 0
1 65 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.106 0 0
1 67 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 45 no 100.0 0.0 0.000 0.018 0.018 6 4 no 0.201 0 0
1 69 TRP QB 16 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.063 0 0
1 70 GLU QG 15 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.062 0 0
1 71 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 71 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 74 LYS QG 23 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.112 0 0
1 76 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 77 ASN QB 73 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.234 0 0
1 78 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 79 GLU QB 55 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.135 0 0
1 83 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 84 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 24 12 no 0.087 0 0
1 85 GLN QB 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.165 0 0
1 86 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 90 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 90 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 ASP QB 31 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0
1 92 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.050 0 0
1 96 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 97 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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