NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561094 |
2rst   |
6226 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rst
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 60.925
_Stereo_assign_list.Total_e_high_states 82.472
_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 PHE QB 22 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.165 0 0
1 7 TYR QB 9 no 100.0 99.9 0.204 0.204 0.000 10 0 no 0.067 0 0
1 13 ASN QB 15 no 100.0 58.5 0.008 0.014 0.006 8 4 no 0.102 0 0
1 15 LYS QB 3 no 100.0 98.8 1.746 1.768 0.022 15 4 no 0.124 0 0
1 16 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 ASP QB 13 no 100.0 100.0 0.312 0.312 0.000 8 0 no 0.000 0 0
1 29 LYS QB 16 no 100.0 99.2 0.648 0.653 0.005 7 0 no 0.120 0 0
1 34 ASP QB 32 no 100.0 100.0 0.244 0.244 0.000 4 0 no 0.014 0 0
1 42 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QB 8 no 100.0 97.7 0.484 0.495 0.011 10 0 no 0.120 0 0
1 45 LEU QB 6 yes 100.0 89.1 0.215 0.242 0.026 12 0 no 0.179 0 0
1 45 LEU QD 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 46 TRP QB 2 no 100.0 69.3 0.100 0.145 0.044 15 0 no 0.246 0 0
1 53 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 ARG QB 5 no 100.0 100.0 0.709 0.709 0.000 12 0 no 0.036 0 0
1 67 HIS QB 10 no 100.0 99.4 2.379 2.394 0.015 9 0 no 0.133 0 0
1 69 GLN QB 27 no 95.0 95.7 0.269 0.282 0.012 5 0 no 0.160 0 0
1 73 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 78 ASN QB 20 no 100.0 100.0 0.370 0.370 0.000 6 0 no 0.016 0 0
1 81 LYS QB 19 no 100.0 96.6 0.517 0.535 0.018 6 0 no 0.167 0 0
1 82 ARG QB 25 no 100.0 99.2 0.118 0.119 0.001 5 0 no 0.055 0 0
1 86 VAL QG 36 no 100.0 100.0 0.227 0.227 0.000 2 0 no 0.000 0 0
1 87 SER QB 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 94 LEU QD 35 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.147 0 0
1 96 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QB 18 no 100.0 99.9 0.342 0.343 0.000 6 0 no 0.045 0 0
1 100 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LEU QB 4 no 100.0 3.3 1.580 47.576 45.996 13 0 yes 4.985 40 40
1 101 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ASP QB 1 no 100.0 35.4 8.060 22.759 14.700 19 4 yes 4.032 20 20
1 108 LYS QB 30 no 100.0 99.3 0.115 0.116 0.001 4 0 no 0.058 0 0
1 113 HIS QB 24 no 100.0 100.0 0.473 0.473 0.000 5 0 no 0.000 0 0
1 117 TRP QB 23 no 100.0 0.0 0.000 0.038 0.038 6 4 no 0.188 0 0
1 120 HIS QB 29 no 100.0 99.9 0.082 0.082 0.000 4 0 no 0.040 0 0
1 124 ASN QB 28 no 100.0 100.0 1.347 1.347 0.000 4 0 no 0.002 0 0
1 125 GLN QB 12 no 100.0 100.0 0.845 0.845 0.000 8 0 no 0.029 0 0
1 127 PHE QB 11 no 100.0 98.1 0.153 0.156 0.003 8 0 no 0.152 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 7:16:41 PM GMT (wattos1)