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 |
|
|
588379 |
2mk4   |
19751 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mk4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 0.005
_Stereo_assign_list.Total_e_high_states 137.066
_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 5 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 67 GLY QA 9 no 100.0 100.0 2.119 2.119 0.000 19 6 no 0.001 0 0
1 69 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 70 LEU QB 7 no 100.0 100.0 3.861 3.861 0.000 22 9 no 0.024 0 0
1 70 LEU QD 4 no 100.0 100.0 8.996 8.996 0.000 26 11 no 0.002 0 0
1 71 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 72 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 72 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 74 ASP QB 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.194 0 0
1 77 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 79 LYS QB 26 no 100.0 100.0 3.463 3.463 0.000 8 0 no 0.000 0 0
1 79 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 79 LYS QG 14 no 100.0 100.0 0.757 0.758 0.000 15 0 no 0.040 0 0
1 81 LEU QB 10 no 100.0 100.0 4.701 4.701 0.000 19 9 no 0.011 0 0
1 81 LEU QD 12 no 100.0 100.0 4.646 4.646 0.000 16 6 no 0.004 0 0
1 84 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 85 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 87 LEU QD 3 no 100.0 100.0 12.219 12.219 0.000 30 7 no 0.012 0 0
1 88 ASN QB 19 no 100.0 100.0 3.409 3.409 0.000 12 4 no 0.042 0 0
1 89 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 90 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 92 SER QB 23 no 100.0 100.0 1.733 1.733 0.000 9 0 no 0.006 0 0
1 95 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 96 ILE QG 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 98 LEU QD 18 no 100.0 100.0 10.042 10.042 0.000 12 2 no 0.000 0 0
1 99 LEU QB 8 no 100.0 100.0 2.343 2.343 0.000 20 5 no 0.000 0 0
1 99 LEU QD 1 no 100.0 100.0 27.803 27.803 0.000 38 7 no 0.024 0 0
1 100 GLU QB 24 no 100.0 100.0 2.291 2.291 0.000 9 4 no 0.031 0 0
1 104 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ASP QB 25 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.104 0 0
1 107 LEU QB 15 no 100.0 100.0 2.148 2.148 0.000 14 1 no 0.019 0 0
1 107 LEU QD 5 no 100.0 100.0 15.265 15.265 0.000 25 5 no 0.015 0 0
1 108 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 110 ILE QG 17 no 100.0 100.0 2.303 2.304 0.000 13 0 no 0.039 0 0
1 113 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 114 LEU QB 6 no 100.0 100.0 2.391 2.391 0.000 23 12 no 0.014 0 0
1 114 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.005 0 0
1 117 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 GLY QA 35 no 100.0 100.0 0.435 0.435 0.000 5 0 no 0.000 0 0
1 119 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 120 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 121 VAL QG 2 no 100.0 100.0 15.468 15.468 0.000 35 6 no 0.042 0 0
1 122 GLN QB 13 no 100.0 100.0 6.001 6.001 0.000 16 8 no 0.010 0 0
1 124 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 124 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 125 LEU QB 20 no 100.0 100.0 4.039 4.039 0.000 11 2 no 0.000 0 0
1 125 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 131 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 PRO QB 47 no 100.0 100.0 0.626 0.626 0.000 2 0 no 0.000 0 0
1 133 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
stop_
save_
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