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 |
|
|
492241 |
2k4b   |
15793 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_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 0.011
_Stereo_assign_list.Total_e_high_states 8.464
_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 39 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 24 no 95.0 100.0 0.246 0.246 0.000 7 3 no 0.000 0 0
1 43 VAL QG 12 no 75.0 100.0 0.214 0.214 0.000 11 2 no 0.000 0 0
1 45 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 26 no 5.0 100.0 0.001 0.001 0.000 7 4 no 0.000 0 0
1 47 LEU QD 7 no 85.0 100.0 0.270 0.270 0.000 15 6 no 0.000 0 0
1 48 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLU QB 36 no 10.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 51 ARG QB 15 no 10.0 100.0 0.005 0.005 0.000 10 2 no 0.000 0 0
1 51 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 52 VAL QG 2 no 100.0 99.3 1.571 1.582 0.011 23 4 no 0.160 0 0
1 53 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 GLU QB 16 no 5.0 100.0 0.004 0.004 0.000 9 0 no 0.000 0 0
1 54 GLU QG 35 no 95.0 100.0 0.073 0.073 0.000 5 0 no 0.000 0 0
1 56 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 58 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 58 GLN QE 4 yes 100.0 100.0 0.176 0.176 0.000 17 8 no 0.000 0 0
1 59 ILE QG 22 no 95.0 100.0 1.489 1.489 0.000 7 0 no 0.000 0 0
1 60 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 62 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 63 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 LEU QD 11 no 40.0 100.0 0.153 0.153 0.000 12 2 no 0.000 0 0
1 64 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 LEU QD 1 no 100.0 100.0 1.924 1.924 0.000 24 8 no 0.000 0 0
1 70 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 71 LYS QE 9 no 15.0 100.0 0.025 0.025 0.000 14 7 no 0.000 0 0
1 71 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 LEU QD 10 no 100.0 100.0 0.224 0.224 0.000 13 1 no 0.000 0 0
1 74 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 LEU QD 5 no 95.0 99.9 0.093 0.093 0.000 16 4 no 0.032 0 0
1 75 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 76 ARG QB 39 no 100.0 100.0 0.183 0.183 0.000 5 1 no 0.000 0 0
1 76 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 76 ARG QG 33 no 10.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0
1 77 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 77 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 78 VAL QG 3 no 100.0 100.0 0.708 0.708 0.000 19 7 no 0.000 0 0
1 79 LYS QG 13 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 83 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 43 no 90.0 100.0 0.072 0.072 0.000 4 0 no 0.000 0 0
1 84 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 86 GLU QB 48 no 35.0 100.0 0.208 0.208 0.000 2 0 no 0.000 0 0
1 87 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 LYS QD 27 no 35.0 100.0 0.013 0.013 0.000 6 2 no 0.000 0 0
1 87 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 88 GLU QG 37 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 92 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 40 no 40.0 100.0 0.009 0.009 0.000 5 3 no 0.000 0 0
1 97 LEU QD 18 no 75.0 100.0 0.761 0.761 0.000 9 5 no 0.000 0 0
stop_
save_
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