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 |
|
|
383702 |
1k3g   |
5597 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k3g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.904
_Stereo_assign_list.Total_e_high_states 16.713
_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 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 2 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QB 30 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.161 0 0
1 4 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0
1 6 VAL QG 4 no 100.0 100.0 1.156 1.156 0.000 36 16 no 0.000 0 0
1 7 VAL QG 1 no 100.0 100.0 1.222 1.222 0.000 44 18 no 0.000 0 0
1 8 GLN QB 25 no 100.0 99.1 0.260 0.263 0.002 11 0 no 0.079 0 0
1 8 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 8 GLN QG 19 no 96.7 93.3 0.001 0.001 0.000 15 5 no 0.161 0 0
1 9 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 CYS QB 13 no 100.0 100.0 1.057 1.057 0.000 17 8 no 0.000 0 0
1 12 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 13 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 CYS QB 76 no 6.7 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 HIS QB 8 no 100.0 99.9 0.876 0.877 0.001 21 4 no 0.069 0 0
1 16 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 17 GLY QA 47 no 100.0 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0
1 18 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.000 0 0
1 21 GLY QA 22 no 100.0 100.0 1.169 1.170 0.000 13 0 no 0.034 0 0
1 23 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 18 16 no 0.000 0 0
1 28 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 29 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 29 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLY QA 26 no 100.0 100.0 2.259 2.259 0.000 11 2 no 0.004 0 0
1 33 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 34 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.045 0 0
1 34 TYR QE 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 36 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLU QG 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.048 0 0
1 37 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 12 no 100.0 100.0 0.973 0.973 0.000 17 2 no 0.021 0 0
1 38 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.004 0 0
1 39 ILE QG 15 no 100.0 0.0 0.000 0.010 0.010 16 6 no 0.119 0 0
1 40 LEU QB 37 no 100.0 100.0 0.039 0.039 0.000 9 2 no 0.000 0 0
1 40 LEU QD 5 no 100.0 100.0 0.715 0.715 0.000 29 10 no 0.000 0 0
1 41 ASP QB 34 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.115 0 0
1 43 ILE QG 18 no 100.0 100.0 1.007 1.007 0.000 15 1 no 0.000 0 0
1 44 LEU QB 41 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.064 0 0
1 45 ASN QB 60 no 83.3 93.4 0.104 0.111 0.007 4 0 no 0.220 0 0
1 45 ASN QD 21 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.115 0 0
1 46 GLY QA 6 no 100.0 94.7 0.791 0.836 0.045 24 6 no 0.262 0 0
1 47 GLN QB 38 no 100.0 0.0 0.000 0.002 0.002 9 3 no 0.107 0 0
1 47 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 GLN QG 54 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.109 0 0
1 48 GLY QA 39 no 100.0 99.3 0.083 0.083 0.001 9 4 no 0.109 0 0
1 50 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 MET QG 43 no 96.7 53.3 0.936 1.754 0.819 7 5 no 0.144 0 0
1 51 PRO QB 79 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.070 0 0
1 51 PRO QD 50 yes 100.0 99.9 0.818 0.819 0.001 6 2 no 0.144 0 0
1 52 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 53 GLY QA 44 no 100.0 100.0 0.098 0.098 0.000 6 0 no 0.000 0 0
1 54 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 56 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.049 0 0
1 56 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 56 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 59 GLU QB 9 no 93.3 99.7 0.058 0.058 0.000 19 6 no 0.056 0 0
1 59 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 61 GLU QB 31 no 93.3 97.0 0.053 0.055 0.002 10 4 no 0.081 0 0
1 61 GLU QG 23 no 70.0 99.9 0.095 0.095 0.000 13 4 no 0.030 0 0
1 63 VAL QG 3 no 100.0 100.0 1.834 1.834 0.000 36 11 no 0.000 0 0
1 66 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 67 LEU QB 20 no 96.7 98.1 0.183 0.187 0.003 14 1 no 0.094 0 0
1 67 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 38 16 no 0.000 0 0
1 69 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.016 0 0
1 70 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 71 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 LYS QG 49 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.118 0 0
stop_
save_
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