NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388968 |
1ne5   |
5652 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ne5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.3
_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 0.056
_Stereo_assign_list.Total_e_high_states 137.581
_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 ARG QB 21 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 2 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 3 ASP QB 38 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 5 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASP QB 59 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 8 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 8 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 9 SER QB 6 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 10 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QG 57 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.097 0 0
1 11 CYS QB 3 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.071 0 0
1 13 LYS QB 5 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.079 0 0
1 13 LYS QD 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 13 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 14 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 14 TYR QD 20 no 100.0 100.0 0.822 0.822 0.000 6 0 no 0.005 0 0
1 14 TYR QE 55 no 30.0 100.0 0.218 0.218 0.000 2 0 no 0.010 0 0
1 15 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 16 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 16 TYR QD 52 no 100.0 100.0 6.050 6.050 0.000 2 0 no 0.000 0 0
1 16 TYR QE 4 no 100.0 100.0 61.239 61.239 0.000 12 4 no 0.028 0 0
1 17 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 17 TYR QD 30 yes 100.0 100.0 9.121 9.121 0.000 5 0 no 0.000 0 0
1 17 TYR QE 29 yes 100.0 100.0 16.139 16.140 0.000 5 0 no 0.030 0 0
1 18 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.028 0 0
1 18 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 20 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 21 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 GLN QE 1 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.014 0 0
1 21 GLN QG 23 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.072 0 0
1 22 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 23 CYS QB 2 no 100.0 0.0 0.000 0.009 0.009 14 8 no 0.088 0 0
1 24 CYS QB 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 25 LYS QD 26 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.051 0 0
1 25 LYS QE 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 25 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 26 ASN QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.035 0 0
1 26 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 28 GLY QA 51 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.069 0 0
1 29 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 31 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.028 0 0
1 34 CYS QB 16 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.144 0 0
1 35 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 35 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 36 PHE QB 40 no 0.0 0.0 0.000 0.005 0.005 4 2 no 0.071 0 0
1 36 PHE QD 24 no 100.0 100.0 12.311 12.314 0.003 6 4 no 0.071 0 0
1 36 PHE QE 60 no 100.0 100.0 0.256 0.256 0.000 1 0 no 0.000 0 0
1 37 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 37 PHE QD 18 no 100.0 100.0 13.740 13.740 0.000 6 0 no 0.030 0 0
1 37 PHE QE 7 no 100.0 100.0 17.628 17.628 0.000 11 4 no 0.010 0 0
1 38 LYS QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 38 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 39 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 40 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 40 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 CYS QB 8 no 100.0 0.0 0.000 0.014 0.014 10 4 no 0.112 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 5:07:20 AM GMT (wattos1)