NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
375358 |
1f2h   |
4636 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f2h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 1
_Stereo_assign_list.Total_e_low_states 0.176
_Stereo_assign_list.Total_e_high_states 72.481
_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 16 TYR QB 15 no 100.0 100.0 1.069 1.069 0.000 11 0 no 0.000 0 0
1 17 LEU QB 21 no 100.0 100.0 3.924 3.924 0.000 10 4 no 0.000 0 0
1 17 LEU QD 5 no 100.0 99.0 2.307 2.330 0.023 21 4 no 0.121 0 0
1 18 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 19 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 SER QB 27 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.025 0 0
1 22 SER QB 43 no 100.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 23 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 TYR QB 10 no 100.0 0.0 0.000 0.002 0.002 15 4 no 0.040 0 0
1 37 GLN QB 12 no 100.0 99.8 0.617 0.618 0.001 14 1 no 0.031 0 0
1 41 VAL QG 6 no 100.0 99.9 3.578 3.581 0.003 20 3 no 0.040 0 0
1 45 LEU QB 18 no 100.0 99.8 0.356 0.357 0.001 10 0 no 0.023 0 0
1 46 GLN QB 31 no 100.0 100.0 0.076 0.076 0.000 6 0 no 0.000 0 0
1 49 LEU QB 19 no 100.0 98.3 0.810 0.823 0.014 10 2 no 0.097 0 0
1 49 LEU QD 7 no 100.0 100.0 5.742 5.745 0.003 16 4 no 0.050 0 0
1 58 VAL QG 4 no 100.0 99.7 6.150 6.167 0.017 23 0 no 0.112 0 0
1 59 LEU QB 17 no 100.0 98.6 1.020 1.035 0.014 11 4 no 0.099 0 0
1 59 LEU QD 1 no 100.0 99.9 8.170 8.175 0.004 32 6 no 0.055 0 0
1 64 ILE QG 36 no 100.0 100.0 1.465 1.465 0.000 3 1 no 0.000 0 0
1 66 ARG QB 33 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.108 0 0
1 71 LEU QD 2 no 100.0 99.8 4.660 4.670 0.010 31 5 no 0.076 0 0
1 72 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLN QB 24 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.047 0 0
1 77 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 PHE QB 23 no 100.0 100.0 0.076 0.076 0.000 9 0 no 0.000 0 0
1 95 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.019 0 0
1 95 LEU QD 29 no 100.0 100.0 0.004 0.004 0.000 8 3 no 0.060 0 0
1 96 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 LEU QB 20 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.013 0 0
1 103 LEU QD 13 no 100.0 99.5 0.554 0.557 0.003 13 3 no 0.040 0 0
1 107 LEU QD 39 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 112 VAL QG 3 no 100.0 99.8 17.970 18.004 0.034 24 0 no 0.124 0 0
1 113 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 LEU QD 11 no 100.0 99.8 7.727 7.741 0.013 14 0 no 0.102 0 0
1 118 LEU QB 26 no 100.0 100.0 0.028 0.028 0.000 8 0 no 0.167 0 0
1 125 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 129 LEU QD 14 no 100.0 100.0 0.615 0.615 0.000 12 0 no 0.005 0 0
1 138 CYS QB 22 no 100.0 99.8 0.845 0.846 0.002 9 0 no 0.041 0 0
1 152 LEU QB 28 no 100.0 48.2 0.001 0.001 0.001 8 3 no 0.026 0 0
1 152 LEU QD 16 no 100.0 98.6 1.116 1.132 0.016 11 3 no 0.127 0 0
1 155 LEU QD 25 no 100.0 100.0 1.811 1.811 0.000 8 0 no 0.000 0 0
1 157 ASP QB 32 no 100.0 100.0 0.773 0.773 0.000 5 0 no 0.016 0 0
1 159 LEU QD 8 no 100.0 99.4 0.798 0.802 0.004 15 0 no 0.067 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 8, 2024 6:30:48 AM GMT (wattos1)