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 |
|
|
369409 |
1bal   |
2546 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bal
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 56
_Stereo_assign_list.Total_e_low_states 0.223
_Stereo_assign_list.Total_e_high_states 11.970
_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 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 32 no 100.0 0.0 0.000 0.121 0.121 4 0 no 0.736 0 13
1 7 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 LEU QB 26 no 100.0 100.0 0.624 0.624 0.000 5 0 no 0.051 0 0
1 13 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 14 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 24 no 64.3 100.0 0.216 0.216 0.000 5 0 no 0.039 0 0
1 17 ARG QB 16 no 100.0 100.0 0.098 0.098 0.000 9 4 no 0.000 0 0
1 17 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.065 0 0
1 18 ARG QB 20 no 100.0 100.0 0.106 0.106 0.000 7 0 no 0.000 0 0
1 19 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.084 0 0
1 19 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 20 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 15 no 100.0 100.0 2.472 2.472 0.000 9 3 no 0.000 0 0
1 22 GLU QB 11 no 89.3 100.0 0.216 0.216 0.000 10 0 no 0.028 0 0
1 23 HIS QB 6 no 100.0 100.0 0.836 0.836 0.000 16 5 no 0.033 0 0
1 24 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 24 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 LEU QB 4 no 100.0 100.0 2.011 2.011 0.000 17 10 no 0.044 0 0
1 25 LEU QD 8 no 8.9 100.0 0.003 0.003 0.000 16 8 no 0.000 0 0
1 26 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 1 no 100.0 100.0 4.033 4.034 0.002 21 8 no 0.102 0 0
1 32 GLY QA 14 no 0.0 0.0 0.000 0.000 0.000 9 2 no 0.009 0 0
1 34 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0
1 35 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.039 0 0
1 36 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 30 no 91.1 99.8 0.019 0.019 0.000 4 0 no 0.043 0 0
1 38 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 28 no 100.0 100.0 0.051 0.051 0.000 4 0 no 0.000 0 0
1 39 LEU QD 9 no 33.9 17.8 0.020 0.112 0.092 14 6 no 0.708 0 11
1 41 ARG QB 18 no 100.0 100.0 0.063 0.063 0.000 7 0 no 0.011 0 0
1 42 GLU QB 21 no 60.7 95.4 0.051 0.053 0.002 6 0 no 0.255 0 0
1 43 ASP QB 3 no 96.4 100.0 0.211 0.211 0.000 17 7 no 0.013 0 0
1 44 VAL QG 10 no 62.5 100.0 0.142 0.142 0.000 14 7 no 0.027 0 0
1 45 GLU QB 27 no 16.1 21.8 0.001 0.007 0.005 4 0 no 0.254 0 0
1 47 HIS QB 5 no 3.6 99.7 0.002 0.002 0.000 16 3 no 0.016 0 0
1 48 LEU QB 12 no 100.0 100.0 0.158 0.158 0.000 10 4 no 0.000 0 0
1 48 LEU QD 2 no 85.7 100.0 0.414 0.414 0.000 18 8 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 2:00:00 AM GMT (wattos1)