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 |
|
|
438281 |
2k4j   |
15801 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 7.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.313
_Stereo_assign_list.Total_e_high_states 50.932
_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 18 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASP QB 45 no 0.0 0.0 0.000 0.029 0.029 4 0 no 0.331 0 0
1 23 ILE QG 68 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.225 0 0
1 24 PHE QB 2 no 100.0 0.0 0.000 0.025 0.025 14 0 no 0.296 0 0
1 24 PHE QD 1 yes 90.0 84.5 14.597 17.275 2.678 18 0 yes 3.772 10 33
1 26 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 43 no 100.0 0.0 0.000 0.070 0.070 4 0 no 0.321 0 0
1 30 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QB 65 no 100.0 0.0 0.000 0.037 0.037 2 0 no 0.305 0 0
1 32 GLU QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 34 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QD 16 yes 100.0 78.4 9.919 12.658 2.739 7 2 yes 2.519 21 28
1 35 MET QB 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.155 0 0
1 36 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 48 no 0.0 0.0 0.000 0.927 0.927 4 2 no 0.387 0 0
1 40 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ASP QB 39 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.099 0 0
1 42 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QB 12 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.335 0 0
1 47 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 47 TYR QD 6 no 100.0 99.1 16.753 16.907 0.154 10 0 no 0.926 0 5
1 48 GLU QB 10 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.115 0 0
1 49 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.058 0 0
1 52 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.134 0 0
1 54 ILE QG 34 no 0.0 0.0 0.000 0.234 0.234 4 0 no 0.576 0 9
1 57 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 TYR QB 33 no 100.0 0.0 0.000 0.063 0.063 4 0 no 0.285 0 0
1 59 TYR QD 47 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.064 0 0
1 61 PHE QD 4 no 100.0 0.0 0.000 0.636 0.636 12 0 yes 1.509 6 9
1 62 SER QB 19 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.227 0 0
1 64 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 SER QB 15 no 100.0 0.0 0.000 0.014 0.014 7 0 no 0.230 0 0
1 73 ILE QG 58 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.205 0 0
1 76 GLU QB 31 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.254 0 0
1 82 ILE QG 18 no 100.0 0.0 0.000 0.056 0.056 6 0 no 0.528 0 1
1 83 ASP QB 30 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.100 0 0
1 84 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QB 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0
1 89 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 LEU QD 14 no 90.0 99.7 0.350 0.351 0.001 7 0 no 0.137 0 0
1 90 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QB 27 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.144 0 0
1 93 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QB 17 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.643 0 1
1 98 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 TYR QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 GLY QA 24 no 100.0 0.0 0.000 0.507 0.507 4 0 yes 1.196 6 10
1 111 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 111 TYR QD 3 no 100.0 0.0 0.000 0.988 0.988 12 0 yes 1.659 8 17
1 113 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 114 GLU QB 49 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.256 0 0
stop_
save_
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