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 |
|
|
463268 |
2ke0   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ke0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.013
_Stereo_assign_list.Total_e_high_states 81.945
_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 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 8 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 12 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.075 0 0
1 15 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 16 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 22 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 24 GLY QA 16 no 100.0 100.0 1.022 1.022 0.000 11 4 no 0.033 0 0
1 28 ARG QB 32 no 100.0 100.0 0.907 0.907 0.000 7 0 no 0.000 0 0
1 31 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 33 VAL QG 4 no 100.0 100.0 14.271 14.271 0.000 22 2 no 0.029 0 0
1 34 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.053 0 0
1 35 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 36 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TYR QB 9 no 100.0 100.0 3.559 3.559 0.000 14 2 no 0.013 0 0
1 39 GLY QA 12 no 100.0 100.0 0.441 0.441 0.000 12 0 no 0.033 0 0
1 40 TRP QB 15 no 100.0 100.0 0.437 0.437 0.000 11 2 no 0.000 0 0
1 41 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.073 0 0
1 43 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 45 GLN QG 57 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 46 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 49 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 51 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 51 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 54 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 56 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PHE QB 11 no 100.0 100.0 3.605 3.606 0.000 12 0 no 0.032 0 0
1 59 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 61 LEU QB 18 no 100.0 100.0 1.587 1.587 0.000 10 0 no 0.010 0 0
1 61 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLY QA 54 no 100.0 100.0 1.182 1.183 0.000 4 0 no 0.050 0 0
1 66 VAL QG 1 no 100.0 100.0 26.829 26.829 0.000 39 8 no 0.023 0 0
1 68 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLY QA 6 no 100.0 100.0 3.604 3.605 0.001 21 6 no 0.052 0 0
1 70 TRP QB 5 no 100.0 100.0 2.850 2.851 0.001 22 4 no 0.053 0 0
1 71 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 75 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 76 GLY QA 51 no 100.0 100.0 1.469 1.469 0.000 4 0 no 0.040 0 0
1 78 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 79 VAL QG 2 no 100.0 100.0 9.399 9.399 0.000 27 6 no 0.030 0 0
1 81 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 82 VAL QG 3 no 100.0 100.0 4.423 4.423 0.000 23 0 no 0.026 0 0
1 83 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 85 LEU QD 13 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.055 0 0
1 89 PRO QB 23 no 100.0 100.0 0.541 0.541 0.000 8 0 no 0.023 0 0
1 92 GLY QA 8 no 100.0 100.0 2.979 2.980 0.001 16 2 no 0.094 0 0
1 93 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 101 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 102 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 105 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 108 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 109 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 111 GLU QB 7 no 100.0 99.9 1.575 1.577 0.001 17 0 no 0.128 0 0
1 111 GLU QG 43 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 112 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 113 GLU QG 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 114 LEU QB 17 no 100.0 100.0 1.251 1.251 0.000 10 0 no 0.043 0 0
1 114 LEU QD 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.103 0 0
1 115 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.053 0 0
1 116 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 117 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
stop_
save_
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