NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575450 |
2mj8   |
19710 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.293
_Stereo_assign_list.Total_e_high_states 63.226
_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 6 LEU QD 1 no 100.0 99.7 6.435 6.454 0.019 30 8 no 0.291 0 0
1 7 TYR QB 30 no 100.0 98.2 1.541 1.568 0.028 12 2 no 0.372 0 0
1 8 GLU QG 26 no 25.0 65.4 0.024 0.037 0.013 13 3 no 0.192 0 0
1 9 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 10 GLU QG 27 no 60.0 99.7 0.122 0.122 0.000 13 5 no 0.065 0 0
1 11 ARG QB 35 no 100.0 100.0 1.230 1.230 0.000 11 2 no 0.000 0 0
1 11 ARG QG 12 no 100.0 99.7 1.958 1.964 0.007 19 6 no 0.139 0 0
1 12 ILE QG 5 no 100.0 100.0 1.124 1.124 0.001 23 7 no 0.072 0 0
1 13 VAL QG 10 no 0.0 0.0 0.000 0.040 0.040 20 10 no 0.260 0 0
1 14 ASP QB 8 no 100.0 99.9 0.680 0.680 0.001 20 4 no 0.089 0 0
1 15 LYS QB 6 no 100.0 99.9 1.023 1.024 0.001 21 5 no 0.081 0 0
1 15 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 15 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 16 ARG QB 39 no 100.0 99.7 1.909 1.914 0.005 10 4 no 0.157 0 0
1 16 ARG QD 48 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.181 0 0
1 16 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QB 22 no 100.0 98.9 3.049 3.084 0.035 16 10 no 0.301 0 0
1 17 LYS QD 36 no 100.0 100.0 1.462 1.463 0.000 11 5 no 0.047 0 0
1 17 LYS QE 13 no 100.0 99.9 4.304 4.308 0.003 19 10 no 0.141 0 0
1 17 LYS QG 9 no 100.0 99.8 3.164 3.170 0.006 20 8 no 0.141 0 0
1 18 ASN QB 25 no 100.0 99.9 0.905 0.907 0.001 13 1 no 0.089 0 0
1 20 LYS QB 45 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.099 0 0
1 21 GLY QA 7 no 100.0 98.7 2.872 2.909 0.037 21 13 no 0.301 0 0
1 22 LYS QB 38 no 100.0 100.0 2.278 2.278 0.000 10 3 no 0.037 0 0
1 22 LYS QG 19 no 100.0 99.8 2.582 2.587 0.004 16 3 no 0.120 0 0
1 23 TRP QB 43 no 100.0 100.0 0.752 0.752 0.000 8 1 no 0.000 0 0
1 25 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 26 LEU QD 21 no 100.0 0.0 0.000 0.008 0.008 16 6 no 0.156 0 0
1 27 ILE QG 3 no 100.0 100.0 2.738 2.738 0.000 24 6 no 0.000 0 0
1 28 ARG QB 29 no 100.0 100.0 2.354 2.354 0.000 12 2 no 0.036 0 0
1 28 ARG QG 18 no 100.0 100.0 1.966 1.967 0.001 17 6 no 0.081 0 0
1 29 TRP QB 37 no 0.0 0.0 0.000 0.013 0.013 10 2 no 0.234 0 0
1 30 LYS QB 16 no 100.0 98.6 0.496 0.503 0.007 17 3 no 0.168 0 0
1 31 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 TYR QB 20 no 100.0 99.7 0.382 0.383 0.001 16 6 no 0.092 0 0
1 33 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 GLU QB 46 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.078 0 0
1 36 GLU QG 53 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.216 0 0
1 37 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.038 0 0
1 39 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 23 no 100.0 99.7 1.944 1.951 0.007 16 11 no 0.182 0 0
1 40 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PRO QB 47 no 65.0 98.9 0.344 0.347 0.004 6 0 no 0.171 0 0
1 41 PRO QD 40 no 95.0 98.8 0.530 0.537 0.007 9 6 no 0.182 0 0
1 41 PRO QG 49 no 95.0 99.4 0.157 0.158 0.001 6 4 no 0.096 0 0
1 42 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 HIS QB 28 no 100.0 96.2 0.096 0.099 0.004 13 9 no 0.151 0 0
1 45 LEU QD 2 no 100.0 99.8 6.919 6.933 0.014 27 5 no 0.179 0 0
1 46 LEU QB 31 no 100.0 100.0 0.383 0.383 0.000 12 5 no 0.000 0 0
1 46 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.078 0 0
1 50 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 PHE QB 11 no 100.0 100.0 1.242 1.242 0.000 19 6 no 0.015 0 0
1 52 ILE QG 17 no 100.0 99.6 0.843 0.846 0.003 17 4 no 0.084 0 0
1 53 ASP QB 15 no 100.0 99.9 0.965 0.966 0.001 17 0 no 0.094 0 0
1 54 GLU QG 24 no 95.0 99.5 1.079 1.085 0.006 14 4 no 0.173 0 0
1 55 PHE QB 14 no 100.0 100.0 1.795 1.795 0.000 18 2 no 0.072 0 0
1 58 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 58 LEU QD 4 no 100.0 99.6 1.283 1.289 0.006 24 10 no 0.173 0 0
1 60 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 1:15:17 AM GMT (wattos1)