NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
481334 |
1bo0   |
4177 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bo0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 3.085
_Stereo_assign_list.Total_e_high_states 11.435
_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 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 CYS QB 29 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.000 0 0
1 12 CYS QB 28 yes 100.0 49.4 0.331 0.670 0.339 6 0 yes 0.582 0 1
1 13 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 PHE QB 17 no 100.0 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
1 16 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.026 0 0
1 19 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 25 LEU QD 4 no 100.0 100.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 26 GLU QB 24 no 100.0 29.1 0.007 0.023 0.016 6 0 no 0.128 0 0
1 27 SER QB 41 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.069 0 0
1 28 TYR QB 7 no 100.0 0.0 0.000 0.473 0.473 12 2 no 0.464 0 0
1 29 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QB 16 no 100.0 100.0 0.268 0.268 0.000 7 0 no 0.000 0 0
1 30 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 SER QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.035 0 0
1 35 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 37 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 37 PRO QD 9 no 100.0 100.0 0.059 0.059 0.000 10 6 no 0.000 0 0
1 37 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 38 ARG QB 12 no 100.0 100.0 0.048 0.048 0.000 8 0 no 0.000 0 0
1 39 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 2 no 100.0 57.2 2.674 4.679 2.005 27 4 yes 1.238 1 2
1 42 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 44 LYS QB 15 yes 100.0 100.0 0.114 0.114 0.000 7 0 no 0.000 0 0
1 46 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QB 55 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.086 0 0
1 50 GLU QB 22 yes 100.0 100.0 1.393 1.393 0.000 6 0 no 0.000 0 0
1 50 GLU QG 38 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.090 0 0
1 52 CYS QB 33 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.023 0 0
1 54 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 GLN QB 5 no 100.0 99.8 0.386 0.387 0.001 14 6 no 0.026 0 0
1 57 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 59 TRP QB 36 no 100.0 100.0 0.130 0.130 0.000 4 0 no 0.000 0 0
1 60 VAL QG 1 no 100.0 97.1 2.762 2.844 0.082 34 4 no 0.247 0 0
1 61 GLN QB 21 no 100.0 70.4 0.000 0.001 0.000 6 0 no 0.013 0 0
1 61 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 20 no 100.0 0.0 0.000 0.049 0.049 6 0 no 0.222 0 0
1 63 PHE QB 6 no 100.0 0.0 0.000 0.096 0.096 12 0 no 0.309 0 0
1 64 MET QB 73 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.066 0 0
1 64 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 HIS QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.034 0 0
1 67 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.012 0 0
1 67 LEU QD 3 no 100.0 100.0 0.149 0.149 0.000 21 2 no 0.000 0 0
1 68 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 LYS QB 72 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.022 0 0
1 72 GLN QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.033 0 0
1 74 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 74 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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