NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469014 |
1aa9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aa9
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 1
_Stereo_assign_list.Total_e_low_states 0.504
_Stereo_assign_list.Total_e_high_states 8.926
_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 1 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 14 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.150 0 0
1 8 VAL QG 89 no 100.0 100.0 0.346 0.346 0.000 1 0 no 0.000 0 0
1 9 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 23 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.057 0 0
1 15 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.033 0 0
1 19 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 22 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASN QB 43 no 100.0 0.0 0.000 0.097 0.097 4 0 no 0.281 0 0
1 28 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 69 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.158 0 0
1 34 PRO QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.040 0 0
1 34 PRO QD 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.043 0 0
1 37 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 TYR QB 1 no 100.0 0.0 0.000 0.018 0.018 12 0 no 0.135 0 0
1 40 TYR QD 88 no 100.0 100.0 4.150 4.150 0.000 1 0 no 0.000 0 0
1 41 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 26 no 100.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 48 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QB 62 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.158 0 0
1 52 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 57 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 68 ARG QG 86 no 100.0 100.0 1.216 1.216 0.000 1 0 no 0.000 0 0
1 71 TYR QB 21 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.032 0 0
1 71 TYR QE 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 MET QB 60 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.093 0 0
1 72 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 76 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 PHE QD 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QD 11 no 100.0 100.0 2.314 2.314 0.000 8 0 no 0.000 0 0
1 80 CYS QB 20 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.112 0 0
1 81 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QB 6 no 100.0 0.0 0.000 0.028 0.028 10 0 no 0.144 0 0
1 85 ASN QB 3 no 100.0 0.0 0.000 0.006 0.006 11 0 no 0.069 0 0
1 86 ASN QB 2 no 100.0 0.0 0.000 0.089 0.089 11 0 no 0.299 0 0
1 88 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QB 25 no 100.0 97.4 0.190 0.195 0.005 5 0 no 0.072 0 0
1 104 LYS QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.037 0 0
1 105 ASP QB 36 no 100.0 0.0 0.000 0.067 0.067 4 0 no 0.258 0 0
1 106 SER QB 19 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.046 0 0
1 108 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 VAL QG 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.039 0 0
1 110 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 ASN QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.038 0 0
1 118 CYS QB 10 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.125 0 0
1 123 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 VAL QG 5 no 100.0 100.0 0.201 0.201 0.000 10 0 no 0.000 0 0
1 129 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 ASP QB 17 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.058 0 0
1 137 TYR QB 9 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.087 0 0
1 138 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TYR QB 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 149 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 PHE QB 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.042 0 0
1 156 PHE QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 157 TYR QB 8 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.110 0 0
1 159 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 HIS QB 16 no 100.0 0.0 0.000 0.044 0.044 6 0 no 0.195 0 0
stop_
save_
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