NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
459028 |
2kvs   |
16794 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.101
_Stereo_assign_list.Total_e_high_states 4.315
_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 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0
1 6 MET QB 56 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.110 0 0
1 8 PHE QB 29 no 100.0 0.0 0.000 0.344 0.344 10 0 yes 1.374 3 7
1 9 TYR QB 20 no 100.0 0.0 0.000 0.162 0.162 12 0 no 0.963 0 2
1 10 ASN QB 17 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.110 0 0
1 10 ASN QD 73 no 0.0 0.0 0.000 0.320 0.320 2 0 yes 1.222 1 7
1 11 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 12 ILE QG 8 no 100.0 0.0 0.000 0.313 0.313 18 4 yes 1.108 2 9
1 13 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLY QA 27 no 0.0 0.0 0.000 0.176 0.176 10 0 yes 1.301 1 4
1 15 PHE QB 7 no 100.0 0.0 0.000 0.007 0.007 20 4 no 0.381 0 0
1 16 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.087 0 0
1 17 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 GLY QA 10 no 100.0 0.0 0.000 0.313 0.313 18 8 no 0.000 0 0
1 24 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 25 LEU QD 4 no 100.0 0.0 0.000 0.114 0.114 24 8 no 0.871 0 4
1 28 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 29 VAL QG 2 no 25.0 71.6 0.175 0.245 0.069 25 4 no 0.947 0 2
1 30 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ASP QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 33 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 PHE QB 23 no 0.0 0.0 0.000 0.208 0.208 12 4 yes 1.435 2 3
1 36 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 37 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 HIS QB 19 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.140 0 0
1 43 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.095 0 0
1 43 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.095 0 0
1 43 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.025 0 0
1 44 VAL QG 15 no 95.0 10.2 0.000 0.001 0.001 14 4 no 0.077 0 0
1 45 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 49 VAL QG 1 no 100.0 0.0 0.000 0.474 0.474 35 8 yes 1.263 2 12
1 50 MET QG 14 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.156 0 0
1 52 ASN QB 9 no 100.0 0.0 0.000 0.474 0.474 18 8 no 0.000 0 0
1 52 ASN QD 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 53 TYR QB 3 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 55 ASP QB 12 no 100.0 0.0 0.000 0.008 0.008 16 4 no 0.407 0 0
1 57 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 58 LEU QB 5 no 100.0 0.0 0.000 0.014 0.014 24 12 no 0.407 0 0
1 58 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.111 0 0
1 59 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 63 ASN QD 30 no 100.0 0.0 0.000 0.035 0.035 10 4 no 0.662 0 1
1 64 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 69 TYR QB 18 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.237 0 0
1 70 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 72 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 LEU QD 35 no 60.0 98.4 1.039 1.055 0.017 8 0 no 0.580 0 1
1 74 GLU QG 34 no 100.0 0.0 0.000 0.039 0.039 8 0 no 0.814 0 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 11:10:30 PM GMT (wattos1)