NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376282 |
1fh3   |
4853 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fh3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 42
_Stereo_assign_list.Total_e_low_states 0.222
_Stereo_assign_list.Total_e_high_states 8.819
_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 1 VAL QG 2 no 4.8 100.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 2 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 3 ASP QB 4 no 100.0 25.6 0.061 0.240 0.178 12 2 no 0.055 0 0
1 5 TYR QB 16 no 19.0 6.2 0.000 0.003 0.002 8 0 no 0.135 0 0
1 9 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QB 19 no 33.3 100.0 0.003 0.003 0.000 7 0 no 0.000 0 0
1 11 ASN QD 10 no 95.2 34.1 0.003 0.010 0.006 10 5 no 0.596 0 1
1 12 CYS QB 15 no 95.2 99.8 0.159 0.159 0.000 8 0 no 0.050 0 0
1 13 VAL QG 3 no 88.1 100.0 0.935 0.935 0.000 14 4 no 0.000 0 0
1 14 TYR QB 14 no 33.3 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 17 PHE QB 24 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.156 0 0
1 18 PRO QD 6 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.027 0 0
1 19 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.115 0 0
1 26 LEU QB 9 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.066 0 0
1 26 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 CYS QB 8 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.077 0 0
1 28 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 29 GLU QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 30 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 32 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 38 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 39 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 41 VAL QG 12 no 100.0 99.4 0.399 0.401 0.003 8 0 no 0.183 0 0
1 42 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 HIS QB 23 no 100.0 100.0 0.028 0.028 0.000 6 4 no 0.000 0 0
1 44 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 45 LEU QB 27 no 23.8 98.8 0.020 0.020 0.000 4 0 no 0.086 0 0
1 45 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 CYS QB 5 no 100.0 99.7 0.040 0.040 0.000 12 4 no 0.057 0 0
1 50 ASN QD 47 yes 100.0 100.0 0.178 0.178 0.000 2 2 no 0.039 0 0
1 52 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 53 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 53 PRO QD 20 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.109 0 0
1 54 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 1 no 100.0 100.0 2.884 2.884 0.000 16 6 no 0.082 0 0
1 57 GLY QA 26 no 100.0 99.8 3.346 3.353 0.007 4 0 no 0.158 0 0
1 60 VAL QG 11 no 14.3 100.0 0.003 0.003 0.000 9 1 no 0.000 0 0
1 61 GLU QB 25 no 47.6 98.7 0.484 0.490 0.006 5 0 no 0.157 0 0
1 62 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 22 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.108 0 0
1 65 CYS QB 7 no 35.7 97.5 0.053 0.054 0.001 10 0 no 0.087 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 6, 2024 5:32:34 AM GMT (wattos1)