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 |
|
|
422800 |
2ewl   |
6916 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ewl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 15
_Stereo_assign_list.Total_e_low_states 0.175
_Stereo_assign_list.Total_e_high_states 0.175
_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 4 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.072 0 0
1 7 PRO QD 53 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.072 0 0
1 7 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QE 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.077 0 0
1 8 GLN QG 52 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.101 0 0
1 9 ARG QB 19 no 0.0 0.0 0.000 0.015 0.015 12 4 no 0.105 0 0
1 9 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QG 9 no 100.0 0.0 0.000 0.015 0.015 16 8 no 0.105 0 0
1 10 HIS QB 18 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.080 0 0
1 11 LYS QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 11 LYS QD 35 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0
1 11 LYS QE 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 11 LYS QG 34 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.089 0 0
1 12 ILE QG 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 13 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 13 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 14 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 CYS QB 6 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 17 CYS QB 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.074 0 0
1 18 LYS QB 39 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.088 0 0
1 18 LYS QD 60 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.084 0 0
1 18 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 18 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.057 0 0
1 19 CYS QB 32 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.097 0 0
1 20 ASP QB 51 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.098 0 0
1 21 GLY QA 50 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.095 0 0
1 22 ARG QB 38 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.078 0 0
1 22 ARG QD 8 no 100.0 0.0 0.000 0.003 0.003 18 8 no 0.106 0 0
1 22 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QB 17 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.099 0 0
1 24 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 25 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 27 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 GLU QB 48 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.096 0 0
1 28 GLU QG 16 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.092 0 0
1 29 SER QB 59 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.098 0 0
1 30 SER QB 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.070 0 0
1 32 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ASP QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 34 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 35 ARG QB 29 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.084 0 0
1 35 ARG QD 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 35 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 LEU QB 43 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 37 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 38 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 38 GLN QE 21 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.079 0 0
1 38 GLN QG 15 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.080 0 0
1 39 GLN QB 11 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.101 0 0
1 39 GLN QE 5 no 100.0 0.0 0.000 0.013 0.013 20 16 no 0.101 0 0
1 39 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 40 LEU QB 20 no 0.0 0.0 0.000 0.002 0.002 12 8 no 0.072 0 0
1 40 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 SER QB 24 no 0.0 0.0 0.000 0.006 0.006 10 0 no 0.096 0 0
1 45 LEU QB 14 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.076 0 0
1 45 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 SER QB 26 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.073 0 0
1 47 PHE QB 12 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.072 0 0
1 48 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 49 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 50 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 TRP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 CYS QB 7 no 100.0 0.0 0.000 0.005 0.005 18 8 no 0.073 0 0
1 55 ASN QB 66 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.063 0 0
1 55 ASN QD 23 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.091 0 0
1 56 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
stop_
save_
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