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 |
|
|
477867 |
2l1b   |
17079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.549
_Stereo_assign_list.Total_e_high_states 21.226
_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 3 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.031 0 0
1 8 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 SER QB 29 no 55.0 95.1 0.067 0.071 0.003 5 0 no 0.102 0 0
1 10 ILE QG 17 no 100.0 100.0 0.471 0.471 0.000 8 0 no 0.000 0 0
1 11 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 11 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 12 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 12 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 6 no 60.0 100.0 0.035 0.035 0.000 12 1 no 0.000 0 0
1 13 LYS QE 9 no 65.0 99.0 0.350 0.353 0.003 12 9 no 0.157 0 0
1 13 LYS QG 19 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 14 ARG QB 39 no 100.0 100.0 0.332 0.332 0.000 4 0 no 0.000 0 0
1 14 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 24 no 100.0 92.3 0.021 0.023 0.002 6 0 no 0.188 0 0
1 19 LYS QG 28 no 100.0 95.6 0.393 0.412 0.018 5 0 no 0.243 0 0
1 20 VAL QG 1 no 100.0 100.0 4.637 4.637 0.000 25 7 no 0.040 0 0
1 21 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 23 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.052 0 0
1 23 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 24 VAL QG 2 no 100.0 100.0 9.356 9.356 0.000 23 4 no 0.031 0 0
1 25 LYS QE 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.080 0 0
1 26 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TRP QB 13 no 100.0 99.0 0.265 0.268 0.003 9 0 no 0.119 0 0
1 30 PRO QB 25 no 90.0 100.0 0.817 0.817 0.000 6 1 no 0.074 0 0
1 32 LYS QB 47 no 75.0 100.0 0.071 0.071 0.000 4 1 no 0.000 0 0
1 32 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 PRO QB 8 no 100.0 98.8 1.046 1.059 0.013 12 3 no 0.183 0 0
1 38 PRO QD 27 no 95.0 100.0 0.248 0.248 0.000 5 0 no 0.000 0 0
1 39 GLU QG 10 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.183 0 0
1 40 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASP QB 18 yes 75.0 67.5 0.445 0.660 0.214 8 2 yes 1.234 2 5
1 45 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 32 no 95.0 99.7 0.231 0.231 0.001 4 0 no 0.110 0 0
1 46 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 47 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 47 LEU QD 3 no 10.0 0.0 0.000 0.070 0.070 20 8 no 0.324 0 0
1 48 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 26 no 100.0 100.0 1.497 1.497 0.000 5 0 no 0.029 0 0
1 52 GLU QG 30 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.255 0 0
1 53 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 5 LYS QE 65 no 40.0 43.8 0.163 0.372 0.209 1 1 no 0.937 0 2
2 5 LYS QG 64 no 50.0 98.3 0.230 0.234 0.004 1 1 no 0.000 0 0
stop_
save_
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