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 |
|
|
590570 |
2mpk   |
19987 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.034
_Stereo_assign_list.Total_e_high_states 67.959
_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 2 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 4 ILE QG 24 no 10.0 100.0 0.041 0.041 0.000 8 0 no 0.011 0 0
1 6 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 PHE QB 12 no 100.0 99.9 3.378 3.381 0.003 11 0 no 0.070 0 0
1 9 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QB 18 no 100.0 100.0 2.671 2.671 0.000 9 0 no 0.015 0 0
1 15 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 18 GLU QB 23 no 100.0 99.9 2.056 2.057 0.001 8 0 no 0.112 0 0
1 19 ASN QB 53 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.297 0 0
1 21 GLY QA 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.201 0 0
1 23 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 27 LEU QB 19 no 100.0 100.0 2.630 2.630 0.000 9 2 no 0.010 0 0
1 27 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 28 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.165 0 0
1 31 LEU QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.192 0 0
1 31 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 34 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 35 GLU QB 25 no 100.0 100.0 2.400 2.400 0.000 8 1 no 0.005 0 0
1 35 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 2 no 100.0 100.0 5.395 5.395 0.000 17 1 no 0.013 0 0
1 42 GLU QB 41 no 100.0 100.0 0.466 0.466 0.000 5 0 no 0.012 0 0
1 42 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 43 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 44 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 13 no 100.0 100.0 1.402 1.402 0.000 10 0 no 0.015 0 0
1 47 GLN QB 11 no 100.0 100.0 1.504 1.504 0.000 11 0 no 0.062 0 0
1 48 LYS QB 42 no 100.0 100.0 0.538 0.538 0.000 5 1 no 0.013 0 0
1 48 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 VAL QG 5 no 100.0 100.0 2.920 2.920 0.000 13 2 no 0.018 0 0
1 50 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 7 no 100.0 100.0 1.748 1.748 0.000 12 1 no 0.002 0 0
1 52 LEU QB 3 no 100.0 99.9 1.714 1.716 0.002 15 6 no 0.102 0 0
1 52 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.083 0 0
1 53 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QB 9 no 100.0 100.0 1.707 1.707 0.000 12 4 no 0.026 0 0
1 54 LEU QD 1 no 100.0 100.0 11.987 11.987 0.000 20 6 no 0.008 0 0
1 55 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 LYS QB 34 no 100.0 100.0 0.962 0.962 0.000 6 0 no 0.002 0 0
1 57 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 60 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QD 31 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 62 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 62 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 GLU QB 20 no 100.0 100.0 3.498 3.498 0.001 8 0 no 0.039 0 0
1 65 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 67 LEU QB 26 no 100.0 100.0 1.463 1.463 0.000 7 0 no 0.005 0 0
1 67 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.018 0 0
1 69 GLU QB 16 no 100.0 100.0 3.017 3.018 0.001 10 2 no 0.049 0 0
1 69 GLU QG 15 no 100.0 100.0 0.454 0.454 0.000 10 1 no 0.007 0 0
1 70 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ILE QG 17 no 70.0 99.7 1.342 1.346 0.004 9 0 no 0.082 0 0
1 72 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 LEU QD 6 no 100.0 99.9 14.632 14.640 0.009 13 5 no 0.104 0 0
1 73 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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