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 |
|
|
454440 |
2yup   |
10195 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yup
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.001
_Stereo_assign_list.Total_e_high_states 137.385
_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 8 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QG 79 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 14 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 17 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 10 no 100.0 100.0 2.066 2.066 0.000 18 6 no 0.019 0 0
1 19 GLU QB 30 no 100.0 100.0 1.869 1.869 0.000 9 0 no 0.000 0 0
1 21 VAL QG 4 no 100.0 100.0 23.245 23.245 0.000 29 8 no 0.005 0 0
1 23 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 GLN QG 11 no 100.0 100.0 0.558 0.558 0.000 17 2 no 0.002 0 0
1 24 TYR QB 36 no 100.0 100.0 1.050 1.050 0.000 8 0 no 0.000 0 0
1 26 PHE QB 13 no 100.0 100.0 1.799 1.799 0.000 15 0 no 0.001 0 0
1 27 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 LEU QB 8 no 100.0 100.0 1.322 1.322 0.000 20 10 no 0.011 0 0
1 30 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 VAL QG 7 no 100.0 100.0 13.977 13.977 0.000 20 4 no 0.054 0 0
1 33 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 33 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 34 LEU QD 1 no 100.0 100.0 17.605 17.605 0.000 48 12 no 0.067 0 0
1 35 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PHE QB 26 no 100.0 100.0 2.285 2.285 0.000 10 4 no 0.000 0 0
1 37 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LYS QG 12 no 100.0 100.0 1.031 1.032 0.000 17 6 no 0.047 0 0
1 39 GLY QA 44 no 100.0 100.0 2.113 2.113 0.000 7 5 no 0.016 0 0
1 40 GLU QB 14 no 100.0 100.0 1.074 1.074 0.000 15 2 no 0.004 0 0
1 40 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 42 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 CYS QB 21 no 100.0 100.0 0.429 0.429 0.000 11 0 no 0.002 0 0
1 44 LEU QB 9 no 100.0 100.0 0.897 0.897 0.000 20 12 no 0.002 0 0
1 44 LEU QD 2 no 100.0 100.0 29.524 29.524 0.000 37 12 no 0.000 0 0
1 45 ILE QG 31 no 100.0 100.0 1.654 1.654 0.000 9 2 no 0.003 0 0
1 46 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 48 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 49 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 53 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 54 GLU QB 43 no 100.0 100.0 3.068 3.068 0.000 7 1 no 0.000 0 0
1 54 GLU QG 20 no 100.0 100.0 3.319 3.319 0.000 11 0 no 0.002 0 0
1 55 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.003 0 0
1 56 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 18 no 100.0 100.0 0.480 0.480 0.000 12 4 no 0.000 0 0
1 59 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.067 0 0
1 62 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 62 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 63 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 63 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ILE QG 22 no 100.0 100.0 0.701 0.701 0.000 11 1 no 0.000 0 0
1 66 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 PRO QB 29 no 100.0 100.0 1.928 1.928 0.000 9 0 no 0.000 0 0
1 67 PRO QD 6 no 100.0 100.0 3.098 3.098 0.000 20 4 no 0.002 0 0
1 67 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 17 no 100.0 100.0 0.480 0.480 0.000 12 2 no 0.004 0 0
1 71 VAL QG 3 no 100.0 100.0 17.195 17.195 0.000 32 2 no 0.003 0 0
1 72 GLN QB 24 no 100.0 100.0 1.857 1.857 0.000 10 3 no 0.005 0 0
1 72 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 75 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 GLU QB 54 no 100.0 100.0 0.686 0.686 0.000 6 3 no 0.000 0 0
1 76 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 77 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PRO QD 5 no 100.0 100.0 2.074 2.074 0.000 22 13 no 0.000 0 0
1 78 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 81 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 81 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
stop_
save_
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