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 |
|
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645504 |
6tkt   |
50088 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tkt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.057
_Stereo_assign_list.Total_e_high_states 95.214
_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 3 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QB 23 no 15.0 95.0 0.000 0.000 0.000 14 6 no 0.016 0 0
1 5 ASN QD 29 no 20.0 97.5 0.001 0.001 0.000 12 0 no 0.019 0 0
1 6 PRO QB 46 no 100.0 100.0 1.854 1.854 0.000 10 2 no 0.008 0 0
1 6 PRO QD 11 no 100.0 99.7 0.946 0.949 0.003 20 5 no 0.192 0 0
1 6 PRO QG 70 no 100.0 100.0 0.613 0.613 0.000 5 2 no 0.003 0 0
1 7 LYS QB 53 no 10.0 100.0 0.017 0.017 0.000 7 0 no 0.000 0 0
1 7 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 9 ILE QG 27 no 100.0 100.0 0.108 0.108 0.000 13 3 no 0.000 0 0
1 10 LYS QB 69 no 95.0 100.0 0.208 0.208 0.000 5 0 no 0.000 0 0
1 10 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 TYR QB 17 no 100.0 100.0 3.181 3.181 0.000 16 2 no 0.016 0 0
1 16 GLN QB 52 no 20.0 100.0 0.074 0.074 0.000 7 0 no 0.000 0 0
1 16 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 18 ARG QB 21 no 100.0 99.5 2.341 2.353 0.012 14 4 no 0.150 0 0
1 18 ARG QG 26 no 100.0 100.0 1.778 1.778 0.000 13 2 no 0.003 0 0
1 18 ARG QH1 54 no 100.0 100.0 0.828 0.828 0.000 7 4 no 0.003 0 0
1 19 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.023 0 0
1 21 LEU QB 18 no 100.0 99.8 2.382 2.387 0.005 15 3 no 0.086 0 0
1 21 LEU QD 3 no 100.0 100.0 11.867 11.867 0.000 24 3 no 0.036 0 0
1 23 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 27 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 31 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 33 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 PRO QD 45 no 50.0 98.7 0.000 0.000 0.000 10 2 no 0.005 0 0
1 34 PRO QG 63 no 100.0 99.9 0.385 0.385 0.000 6 1 no 0.082 0 0
1 35 ILE QG 31 no 100.0 94.9 0.035 0.037 0.002 12 1 no 0.106 0 0
1 36 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 LYS QB 19 no 100.0 100.0 4.016 4.016 0.000 15 4 no 0.000 0 0
1 40 ASP QB 12 no 100.0 100.0 0.628 0.628 0.000 19 2 no 0.011 0 0
1 41 VAL QG 1 no 100.0 100.0 17.755 17.755 0.000 42 15 no 0.016 0 0
1 42 PRO QB 51 no 100.0 100.0 0.956 0.956 0.000 7 0 no 0.000 0 0
1 42 PRO QD 44 no 100.0 100.0 0.406 0.406 0.000 10 2 no 0.010 0 0
1 42 PRO QG 62 no 100.0 100.0 0.635 0.635 0.000 6 1 no 0.014 0 0
1 43 VAL QG 7 no 100.0 100.0 1.333 1.333 0.000 21 8 no 0.007 0 0
1 45 TYR QB 35 no 100.0 100.0 0.797 0.797 0.000 12 2 no 0.005 0 0
1 46 GLY QA 2 no 100.0 100.0 4.123 4.124 0.000 26 7 no 0.045 0 0
1 48 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 10 no 100.0 0.0 0.000 0.007 0.007 20 4 no 0.119 0 0
1 50 LEU QB 13 no 100.0 99.2 0.343 0.346 0.003 18 0 no 0.127 0 0
1 50 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 54 ARG QD 33 no 100.0 100.0 0.242 0.242 0.000 12 2 no 0.013 0 0
1 54 ARG QG 30 no 100.0 99.9 2.051 2.054 0.002 12 1 no 0.060 0 0
1 56 GLU QB 47 no 100.0 100.0 0.918 0.918 0.000 9 1 no 0.000 0 0
1 56 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 PHE QB 16 no 100.0 100.0 5.442 5.442 0.000 18 2 no 0.022 0 0
1 58 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 59 GLN QE 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.183 0 0
1 61 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 62 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 62 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 64 LEU QB 22 no 100.0 100.0 0.751 0.751 0.000 14 5 no 0.000 0 0
1 64 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 65 PRO QB 57 no 100.0 100.0 0.162 0.162 0.000 6 0 no 0.000 0 0
1 65 PRO QD 50 no 100.0 100.0 0.108 0.108 0.000 8 2 no 0.000 0 0
1 65 PRO QG 65 no 100.0 100.0 1.190 1.190 0.000 6 2 no 0.000 0 0
1 67 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASP QB 20 no 60.0 99.5 0.811 0.815 0.004 15 8 no 0.117 0 0
1 69 LYS QB 4 no 100.0 100.0 0.546 0.546 0.000 24 4 no 0.014 0 0
1 69 LYS QD 43 no 100.0 100.0 0.873 0.873 0.000 10 0 no 0.000 0 0
1 69 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.002 0 0
1 69 LYS QG 56 no 100.0 100.0 0.126 0.126 0.000 6 0 no 0.002 0 0
1 70 LYS QB 9 no 100.0 100.0 2.923 2.924 0.001 20 4 no 0.086 0 0
1 70 LYS QD 42 no 100.0 100.0 0.633 0.633 0.000 10 0 no 0.001 0 0
1 70 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 72 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 73 MET QB 25 no 100.0 100.0 3.244 3.244 0.000 13 2 no 0.032 0 0
1 73 MET QG 15 no 100.0 100.0 1.202 1.202 0.000 18 2 no 0.034 0 0
1 75 ILE QG 55 no 100.0 100.0 1.039 1.039 0.000 6 0 no 0.006 0 0
1 77 HIS QB 14 no 100.0 99.5 1.834 1.843 0.009 18 1 no 0.171 0 0
1 78 TYR QB 36 no 100.0 100.0 0.912 0.912 0.000 12 3 no 0.021 0 0
1 79 ASN QB 32 no 100.0 100.0 3.813 3.813 0.000 12 2 no 0.024 0 0
1 79 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 81 VAL QG 8 no 35.0 98.4 0.063 0.064 0.001 20 4 no 0.049 0 0
1 82 HIS QB 37 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.049 0 0
1 86 LYS QB 67 no 100.0 100.0 1.266 1.266 0.000 5 0 no 0.004 0 0
1 86 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.036 0 0
1 88 MET QG 5 no 100.0 99.9 5.839 5.843 0.003 23 3 no 0.070 0 0
1 89 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 90 ILE QG 6 no 100.0 100.0 1.513 1.513 0.000 22 7 no 0.000 0 0
1 93 TRP QB 39 no 100.0 100.0 0.046 0.046 0.000 11 0 no 0.000 0 0
stop_
save_
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