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 |
|
|
445380 |
2kjr   |
16338 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 156.405
_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 16 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 10 no 100.0 100.0 5.198 5.198 0.000 18 0 no 0.000 0 0
1 20 VAL QG 17 no 100.0 100.0 0.907 0.907 0.000 12 0 no 0.000 0 0
1 21 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
1 25 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 7 no 100.0 100.0 8.202 8.203 0.000 21 2 no 0.069 0 0
1 30 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.192 0 0
1 31 GLU QG 29 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 32 VAL QG 22 no 100.0 99.8 2.170 2.175 0.005 10 0 no 0.203 0 0
1 33 LYS QG 49 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.136 0 0
1 34 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 LEU QD 16 no 100.0 100.0 2.049 2.049 0.000 14 2 no 0.010 0 0
1 36 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 38 LEU QD 4 no 100.0 100.0 7.093 7.097 0.003 24 6 no 0.120 0 0
1 40 VAL QG 1 no 100.0 100.0 13.802 13.802 0.000 30 2 no 0.039 0 0
1 42 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.034 0 0
1 42 GLN QE 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 42 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
1 43 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 LEU QD 8 no 100.0 100.0 11.233 11.233 0.000 21 5 no 0.033 0 0
1 44 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 LYS QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 47 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 47 LEU QD 9 no 100.0 100.0 5.075 5.075 0.000 20 4 no 0.000 0 0
1 48 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.005 0 0
1 49 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 50 LEU QD 23 no 85.0 99.7 0.230 0.230 0.001 10 2 no 0.075 0 0
1 53 GLY QA 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 58 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QG 37 no 0.0 0.0 0.000 0.020 0.020 6 2 no 0.320 0 0
1 59 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 12 no 100.0 100.0 8.348 8.348 0.000 17 0 no 0.008 0 0
1 61 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 GLN QG 36 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.061 0 0
1 62 VAL QG 5 no 100.0 100.0 7.038 7.042 0.003 23 2 no 0.116 0 0
1 63 PHE QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 64 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.093 0 0
1 65 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 11 no 100.0 99.9 6.259 6.262 0.003 18 2 no 0.158 0 0
1 70 SER QB 53 no 0.0 0.0 0.000 0.003 0.003 4 2 no 0.116 0 0
1 72 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 72 MET QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 78 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
1 78 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 79 LEU QD 3 no 100.0 100.0 36.958 36.958 0.000 26 4 no 0.043 0 0
1 80 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.055 0 0
1 81 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 TYR QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.044 0 0
1 85 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 86 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 LEU QD 13 no 100.0 100.0 9.092 9.093 0.000 17 4 no 0.035 0 0
1 89 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QG 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 90 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 LEU QD 14 no 100.0 100.0 4.531 4.531 0.000 15 4 no 0.000 0 0
1 91 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 VAL QG 2 no 100.0 100.0 15.671 15.672 0.001 28 5 no 0.061 0 0
1 93 VAL QG 6 no 100.0 100.0 12.493 12.497 0.003 22 4 no 0.133 0 0
1 94 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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