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 |
|
|
519260 |
2l43   |
17244 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l43
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.108
_Stereo_assign_list.Total_e_high_states 127.299
_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 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.027 0 0
1 2 ARG QD 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.045 0 0
1 2 ARG QH2 64 no 100.0 69.2 7.312 10.571 3.260 1 0 yes 2.206 20 20
1 4 LYS QB 21 no 75.0 100.0 0.208 0.208 0.000 10 0 no 0.004 0 0
1 5 GLN QB 59 no 100.0 100.0 0.971 0.971 0.000 2 2 no 0.000 0 0
1 22 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 23 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 VAL QG 24 no 100.0 100.0 0.710 0.710 0.000 9 0 no 0.024 0 0
1 28 CYS QB 18 no 100.0 99.7 0.449 0.451 0.001 11 0 no 0.045 0 0
1 30 ILE QG 17 no 100.0 100.0 0.198 0.198 0.000 11 0 no 0.000 0 0
1 31 CYS QB 10 no 100.0 99.9 4.168 4.172 0.004 16 0 no 0.062 0 0
1 32 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 33 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASN QD 32 no 100.0 100.0 1.233 1.233 0.000 6 0 no 0.017 0 0
1 41 VAL QG 3 no 100.0 100.0 24.252 24.252 0.001 29 9 no 0.026 0 0
1 42 ILE QG 16 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.005 0 0
1 43 LEU QB 36 no 100.0 100.0 0.035 0.035 0.000 6 1 no 0.000 0 0
1 43 LEU QD 1 no 100.0 100.0 11.096 11.099 0.003 37 11 no 0.058 0 0
1 44 PHE QD 46 no 100.0 100.0 12.057 12.060 0.003 4 0 no 0.065 0 0
1 44 PHE QE 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 CYS QB 9 no 100.0 100.0 3.811 3.812 0.000 21 4 no 0.032 0 0
1 46 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 47 MET QB 20 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 48 CYS QB 22 no 95.0 86.8 0.312 0.359 0.047 10 1 no 0.226 0 0
1 49 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 ASN QD 63 no 10.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
1 50 LEU QB 14 no 100.0 99.9 0.367 0.367 0.000 14 7 no 0.061 0 0
1 50 LEU QD 8 no 100.0 100.0 1.717 1.717 0.000 22 15 no 0.138 0 0
1 52 VAL QG 2 no 100.0 91.1 8.785 9.644 0.859 31 14 yes 1.456 10 13
1 53 HIS QB 12 no 100.0 99.9 0.027 0.027 0.000 14 0 no 0.014 0 0
1 54 GLN QB 41 no 100.0 100.0 0.766 0.766 0.000 5 2 no 0.000 0 0
1 54 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.022 0 0
1 54 GLN QG 37 no 55.0 100.0 0.006 0.006 0.000 6 4 no 0.000 0 0
1 55 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 CYS QB 5 no 100.0 92.8 0.622 0.670 0.048 25 0 no 0.230 0 0
1 57 TYR QB 23 no 100.0 100.0 0.706 0.706 0.000 10 5 no 0.000 0 0
1 57 TYR QD 29 no 65.0 42.8 2.116 4.945 2.829 7 2 yes 2.344 26 37
1 58 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 4 no 100.0 100.0 19.748 19.748 0.000 28 11 no 0.017 0 0
1 60 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 44 no 100.0 100.0 0.912 0.912 0.000 4 0 no 0.027 0 0
1 60 PRO QG 62 no 100.0 100.0 0.549 0.549 0.000 1 0 no 0.000 0 0
1 61 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 TYR QD 38 no 0.0 0.0 0.000 0.001 0.001 5 0 no 0.052 0 0
1 62 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 63 PRO QB 27 no 100.0 100.0 0.637 0.637 0.000 7 0 no 0.006 0 0
1 63 PRO QD 42 no 55.0 100.0 0.035 0.035 0.000 5 4 no 0.000 0 0
1 65 GLY QA 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 66 GLN QE 61 no 100.0 100.0 1.252 1.252 0.000 1 0 no 0.031 0 0
1 66 GLN QG 48 no 50.0 100.0 0.034 0.034 0.000 3 0 no 0.000 0 0
1 67 TRP QB 15 no 100.0 100.0 0.888 0.888 0.000 13 0 no 0.000 0 0
1 68 LEU QB 13 no 100.0 99.5 1.154 1.160 0.006 14 3 no 0.094 0 0
1 68 LEU QD 7 no 100.0 100.0 5.612 5.613 0.002 23 10 no 0.054 0 0
1 69 CYS QB 6 no 100.0 100.0 3.869 3.870 0.000 25 17 no 0.032 0 0
1 70 ARG QD 60 no 25.0 99.5 0.037 0.037 0.000 1 0 no 0.052 0 0
1 72 CYS QB 19 no 95.0 97.1 1.386 1.427 0.041 11 2 no 0.181 0 0
1 73 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QD 52 no 100.0 100.0 2.130 2.130 0.000 2 0 no 0.000 0 0
1 79 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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