NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383140 |
1jv9   |
5171 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 51.4
_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 4.978
_Stereo_assign_list.Total_e_high_states 85.615
_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 2 PRO QB 2 yes 100.0 99.1 0.658 0.664 0.006 14 0 no 0.077 0 0
1 2 PRO QD 25 yes 100.0 99.9 1.073 1.074 0.001 4 0 no 0.035 0 0
1 4 PHE QB 27 no 100.0 100.0 0.017 0.017 0.000 4 2 no 0.130 0 0
1 6 LEU QD 1 no 100.0 100.0 6.193 6.193 0.000 18 0 no 0.000 0 0
1 8 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 9 PRO QD 26 yes 100.0 100.0 0.412 0.412 0.000 4 2 no 0.000 0 0
1 9 PRO QG 31 yes 100.0 100.0 1.020 1.020 0.000 3 0 no 0.000 0 0
1 12 GLY QA 5 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 14 CYS QB 30 yes 100.0 99.6 0.432 0.433 0.002 3 0 no 0.043 0 0
1 15 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ARG QB 14 yes 100.0 100.0 2.233 2.233 0.000 7 0 no 0.000 0 0
1 22 PHE QB 12 yes 100.0 99.6 5.054 5.074 0.020 8 2 no 0.134 0 0
1 23 TYR QB 33 yes 100.0 99.9 3.059 3.062 0.003 3 2 no 0.050 0 0
1 23 TYR QD 36 yes 100.0 100.0 1.798 1.798 0.000 1 0 no 0.000 0 0
1 24 ASN QB 8 yes 100.0 99.9 4.750 4.756 0.006 8 0 no 0.080 0 0
1 24 ASN QD 11 no 100.0 100.0 0.175 0.175 0.000 8 2 no 0.004 0 0
1 28 GLY QA 20 yes 100.0 100.0 0.818 0.818 0.000 5 0 no 0.000 0 0
1 29 LEU QD 10 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 30 CYS QB 19 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 31 GLN QB 24 yes 100.0 100.0 0.322 0.322 0.000 4 0 no 0.000 0 0
1 31 GLN QE 18 no 100.0 100.0 1.012 1.012 0.000 6 4 no 0.006 0 0
1 33 PHE QB 17 yes 100.0 99.9 1.943 1.946 0.002 6 0 no 0.049 0 0
1 34 VAL QG 16 no 100.0 100.0 8.944 8.944 0.000 6 0 no 0.000 0 0
1 35 TYR QB 23 yes 100.0 100.0 0.780 0.780 0.000 4 0 no 0.000 0 0
1 35 TYR QD 3 no 100.0 100.0 20.118 20.118 0.000 12 1 no 0.000 0 0
1 35 TYR QE 13 no 100.0 100.0 11.410 11.410 0.000 7 0 no 0.000 0 0
1 41 LYS QB 22 yes 100.0 100.0 0.306 0.306 0.000 4 0 no 0.000 0 0
1 42 ARG QB 7 no 100.0 90.9 0.053 0.059 0.005 9 2 no 0.204 0 0
1 43 ASN QB 34 yes 100.0 100.0 0.946 0.946 0.000 2 0 no 0.000 0 0
1 43 ASN QD 4 no 100.0 40.6 3.374 8.305 4.931 12 4 no 0.050 0 0
1 44 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 ASN QD 6 no 100.0 100.0 0.678 0.678 0.000 9 1 no 0.000 0 0
1 45 PHE QB 9 yes 100.0 100.0 1.166 1.166 0.000 8 1 no 0.007 0 0
1 47 SER QB 21 yes 100.0 99.9 1.263 1.264 0.001 4 0 no 0.035 0 0
1 51 CYS QB 32 yes 100.0 100.0 0.629 0.629 0.000 3 1 no 0.000 0 0
1 52 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 6:05:18 PM GMT (wattos1)