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 |
|
|
388768 |
1n9c   |
5597 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n9c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 30
_Stereo_assign_list.Total_e_low_states 0.061
_Stereo_assign_list.Total_e_high_states 11.709
_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 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 GLU QB 39 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.537 0 1
1 4 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 7 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.000 0 0
1 8 GLN QB 19 no 100.0 100.0 0.297 0.297 0.000 10 0 no 0.038 0 0
1 8 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLN QB 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 9 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 18 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.190 0 0
1 10 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 12 no 90.0 100.0 0.095 0.095 0.000 14 5 no 0.000 0 0
1 13 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 CYS QB 31 no 30.0 100.0 0.003 0.003 0.000 8 2 no 0.000 0 0
1 15 HIS QB 3 no 100.0 100.0 0.806 0.806 0.000 25 8 no 0.041 0 0
1 16 GLY QA 27 no 100.0 100.0 0.245 0.245 0.000 9 0 no 0.037 0 0
1 17 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASP QB 44 no 6.7 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 19 LEU QB 8 no 100.0 100.0 1.050 1.050 0.000 20 8 no 0.053 0 0
1 19 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.000 0 0
1 21 GLY QA 26 no 76.7 98.7 0.005 0.005 0.000 9 0 no 0.026 0 0
1 23 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 1 no 100.0 0.0 0.000 0.000 0.000 30 20 no 0.053 0 0
1 28 ASP QB 14 no 50.0 100.0 0.015 0.015 0.000 12 3 no 0.000 0 0
1 29 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 31 GLY QA 20 no 100.0 100.0 2.375 2.375 0.000 10 1 no 0.008 0 0
1 33 ASN QB 25 no 43.3 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
1 34 TYR QB 10 no 100.0 100.0 1.509 1.509 0.000 16 7 no 0.016 0 0
1 35 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 36 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 GLU QB 6 no 100.0 99.9 0.911 0.912 0.001 22 6 no 0.066 0 0
1 38 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 40 LEU QB 17 no 96.7 94.6 0.141 0.150 0.008 10 0 no 0.113 0 0
1 40 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 23 6 no 0.000 0 0
1 41 ASP QB 38 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 42 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 9 no 100.0 100.0 0.643 0.643 0.000 19 3 no 0.000 0 0
1 45 ASN QB 43 no 100.0 99.6 0.924 0.928 0.004 5 0 no 0.080 0 0
1 46 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 47 GLN QB 35 no 10.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0
1 47 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 MET QG 41 no 100.0 0.0 0.000 0.004 0.004 5 0 no 0.363 0 0
1 52 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 54 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 61 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.133 0 0
1 57 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 59 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QB 13 no 100.0 98.7 0.016 0.016 0.000 12 3 no 0.041 0 0
1 61 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 63 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 TRP QB 16 no 100.0 99.9 2.292 2.294 0.002 11 0 no 0.098 0 0
1 67 LEU QB 11 no 100.0 100.0 0.313 0.313 0.000 15 0 no 0.003 0 0
1 67 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 69 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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