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 |
|
|
480707 |
2l1p   |
17092 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.003
_Stereo_assign_list.Total_e_high_states 3.507
_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 13 PRO QB 60 no 100.0 50.0 0.000 0.000 0.000 3 0 no 0.002 0 0
1 13 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 14 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TRP QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 4 no 35.0 99.6 0.151 0.152 0.001 14 2 no 0.098 0 0
1 23 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 26 LEU QD 1 no 25.0 100.0 0.238 0.238 0.000 25 4 no 0.016 0 0
1 27 LYS QG 29 no 5.0 97.8 0.008 0.008 0.000 7 0 no 0.048 0 0
1 28 ASP QB 45 no 15.0 100.0 0.214 0.214 0.000 5 0 no 0.000 0 0
1 29 LEU QB 6 no 80.0 100.0 0.833 0.833 0.000 13 0 no 0.000 0 0
1 30 LEU QB 30 no 5.0 100.0 0.002 0.002 0.000 7 4 no 0.000 0 0
1 30 LEU QD 5 no 85.0 100.0 1.047 1.047 0.000 14 6 no 0.000 0 0
1 31 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 MET QG 9 no 5.0 100.0 0.001 0.001 0.000 11 0 no 0.000 0 0
1 34 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 35 GLN QE 15 no 15.0 98.6 0.034 0.035 0.000 10 0 no 0.096 0 0
1 38 LEU QB 10 no 5.0 99.0 0.002 0.002 0.000 11 2 no 0.022 0 0
1 38 LEU QD 17 no 30.0 100.0 0.096 0.096 0.000 9 0 no 0.000 0 0
1 41 GLU QB 28 no 5.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 41 GLU QG 44 no 5.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 43 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 43 PRO QG 59 no 25.0 99.7 0.107 0.107 0.000 3 0 no 0.079 0 0
1 44 LEU QB 3 no 50.0 99.9 0.554 0.555 0.001 15 6 no 0.094 0 0
1 44 LEU QD 2 no 50.0 99.9 0.104 0.104 0.000 18 9 no 0.054 0 0
1 45 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLN QE 58 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 48 MET QB 7 no 10.0 100.0 0.002 0.002 0.000 13 2 no 0.000 0 0
1 49 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 65 LYS QG 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 66 CYS QB 33 no 10.0 99.8 0.079 0.079 0.000 6 0 no 0.062 0 0
1 67 GLN QB 21 no 5.0 100.0 0.009 0.009 0.000 8 0 no 0.000 0 0
1 67 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PHE QB 8 no 30.0 99.0 0.015 0.015 0.000 12 3 no 0.054 0 0
1 71 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 74 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 77 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 MET QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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