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 |
|
|
438220 |
2k4e   |
16887 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.764
_Stereo_assign_list.Total_e_high_states 310.808
_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 6 VAL QG 14 no 100.0 100.0 1.605 1.605 0.000 9 2 no 0.005 0 0
1 7 LEU QB 65 no 100.0 100.0 1.705 1.706 0.000 1 0 no 0.026 0 0
1 7 LEU QD 2 no 100.0 100.0 18.702 18.703 0.000 13 2 no 0.037 0 0
1 8 ARG QB 22 no 100.0 100.0 0.852 0.852 0.000 6 0 no 0.023 0 0
1 9 GLY QA 40 no 100.0 100.0 1.275 1.275 0.000 3 0 no 0.000 0 0
1 11 LYS QB 64 no 100.0 100.0 0.750 0.750 0.000 1 0 no 0.000 0 0
1 11 LYS QG 63 no 100.0 100.0 1.098 1.098 0.000 1 0 no 0.076 0 0
1 15 LEU QB 18 no 95.0 99.9 0.078 0.078 0.000 8 3 no 0.033 0 0
1 15 LEU QD 27 no 100.0 100.0 0.346 0.346 0.000 5 4 no 0.015 0 0
1 18 ILE QG 66 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 LEU QD 17 no 100.0 100.0 5.826 5.826 0.000 8 0 no 0.000 0 0
1 22 PRO QB 62 no 100.0 100.0 0.687 0.687 0.000 1 0 no 0.041 0 0
1 22 PRO QD 42 no 100.0 100.0 0.746 0.746 0.000 2 0 no 0.000 0 0
1 24 GLY QA 39 no 100.0 100.0 0.412 0.412 0.000 3 0 no 0.058 0 0
1 28 TYR QB 33 no 35.0 100.0 0.076 0.076 0.000 4 3 no 0.015 0 0
1 28 TYR QD 16 yes 75.0 62.8 24.145 38.427 14.282 8 0 yes 3.845 38 40
1 28 TYR QE 10 yes 75.0 65.7 23.822 36.278 12.455 11 2 yes 3.566 35 35
1 30 LEU QD 61 no 100.0 100.0 0.562 0.562 0.000 1 0 no 0.000 0 0
1 33 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 21 no 100.0 100.0 1.149 1.149 0.000 6 0 no 0.000 0 0
1 40 LEU QD 15 no 100.0 100.0 9.725 9.725 0.000 9 6 no 0.032 0 0
1 43 PHE QB 41 no 100.0 100.0 0.719 0.719 0.000 3 1 no 0.000 0 0
1 43 PHE QD 59 yes 100.0 100.0 10.449 10.449 0.000 1 0 no 0.039 0 0
1 45 LEU QB 31 no 100.0 100.0 1.131 1.131 0.000 4 1 no 0.000 0 0
1 45 LEU QD 9 no 100.0 99.9 4.393 4.398 0.006 11 2 no 0.106 0 0
1 47 GLU QB 44 no 95.0 99.8 1.434 1.437 0.004 2 1 no 0.115 0 0
1 49 LEU QB 58 no 100.0 100.0 0.921 0.921 0.000 1 0 no 0.035 0 0
1 49 LEU QD 20 no 100.0 100.0 6.638 6.638 0.000 7 3 no 0.046 0 0
1 50 LEU QD 12 no 100.0 100.0 10.510 10.512 0.001 10 3 no 0.049 0 0
1 55 GLY QA 26 no 100.0 100.0 2.299 2.299 0.000 5 2 no 0.039 0 0
1 56 CYS QB 38 no 55.0 99.9 0.126 0.126 0.000 3 0 no 0.025 0 0
1 59 ILE QG 57 no 100.0 100.0 0.548 0.548 0.000 1 0 no 0.025 0 0
1 60 LEU QB 37 no 100.0 100.0 0.981 0.982 0.000 3 0 no 0.026 0 0
1 60 LEU QD 4 no 100.0 100.0 11.411 11.411 0.000 13 6 no 0.001 0 0
1 63 LEU QB 56 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.004 0 0
1 63 LEU QD 8 no 100.0 100.0 9.051 9.052 0.001 12 6 no 0.046 0 0
1 64 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QD 29 no 100.0 100.0 0.612 0.612 0.000 4 0 no 0.012 0 0
1 65 PRO QG 53 no 100.0 100.0 1.165 1.165 0.000 1 0 no 0.000 0 0
1 66 MET QB 52 no 60.0 100.0 0.051 0.051 0.000 1 0 no 0.000 0 0
1 67 VAL QG 6 no 100.0 100.0 13.848 13.849 0.000 12 3 no 0.043 0 0
1 68 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 PRO QD 50 no 100.0 100.0 0.375 0.375 0.000 1 0 no 0.000 0 0
1 68 PRO QG 49 no 100.0 99.9 0.743 0.744 0.001 1 0 no 0.107 0 0
1 70 GLY QA 32 no 100.0 100.0 0.384 0.384 0.000 4 2 no 0.000 0 0
1 71 SER QB 36 no 100.0 100.0 2.047 2.047 0.000 3 0 no 0.000 0 0
1 73 ASN QB 48 no 85.0 100.0 0.954 0.954 0.000 1 0 no 0.027 0 0
1 74 LEU QD 11 no 100.0 100.0 9.504 9.504 0.000 11 4 no 0.008 0 0
1 77 LEU QD 7 no 100.0 100.0 5.716 5.716 0.000 12 5 no 0.000 0 0
1 78 PHE QB 45 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.037 0 0
1 78 PHE QD 24 no 100.0 100.0 27.275 27.275 0.000 6 2 no 0.000 0 0
1 78 PHE QE 23 no 100.0 100.0 20.934 20.934 0.000 6 1 no 0.024 0 0
1 81 VAL QG 19 no 100.0 99.9 4.270 4.272 0.002 7 3 no 0.078 0 0
1 83 VAL QG 3 no 100.0 100.0 11.622 11.623 0.001 13 3 no 0.049 0 0
1 85 TRP QB 25 no 100.0 100.0 1.431 1.431 0.000 5 2 no 0.062 0 0
1 86 CYS QB 30 no 100.0 100.0 0.204 0.204 0.000 4 1 no 0.000 0 0
1 87 ILE QG 47 no 100.0 100.0 0.606 0.606 0.000 1 0 no 0.000 0 0
1 88 HIS QB 28 no 100.0 99.9 0.878 0.879 0.001 4 0 no 0.057 0 0
1 93 VAL QG 1 no 100.0 100.0 8.349 8.349 0.000 14 3 no 0.028 0 0
1 95 ASP QB 13 no 100.0 99.8 2.552 2.558 0.006 9 0 no 0.140 0 0
1 102 ILE QG 35 no 100.0 100.0 0.814 0.814 0.000 3 0 no 0.000 0 0
1 103 VAL QG 5 no 100.0 100.0 10.783 10.783 0.001 12 2 no 0.071 0 0
1 106 HIS QB 34 no 100.0 100.0 0.905 0.905 0.000 3 0 no 0.000 0 0
1 107 LEU QD 43 no 100.0 100.0 2.338 2.338 0.000 2 1 no 0.000 0 0
1 108 VAL QG 46 no 100.0 100.0 1.513 1.513 0.000 1 0 no 0.000 0 0
stop_
save_
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