NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579533 |
2mny   |
19913 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mny
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.229
_Stereo_assign_list.Total_e_high_states 4.610
_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 4 LEU QB 29 no 95.0 3.5 0.000 0.007 0.007 4 0 no 0.119 0 0
1 5 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LEU QB 50 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.107 0 0
1 9 LEU QB 2 no 100.0 41.9 0.088 0.211 0.123 9 2 no 0.464 0 0
1 9 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 14 no 90.0 10.0 0.000 0.005 0.004 6 0 no 0.077 0 0
1 12 SER QB 13 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.269 0 0
1 14 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 ASP QB 48 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.110 0 0
1 16 GLU QB 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.109 0 0
1 16 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 ASP QB 27 no 75.0 98.0 0.359 0.366 0.007 4 0 no 0.102 0 0
1 18 ARG QD 3 no 100.0 0.0 0.000 0.052 0.052 8 0 no 0.656 0 2
1 19 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 10 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.144 0 0
1 22 CYS QB 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.057 0 0
1 23 ASP QB 44 no 90.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 24 GLY QA 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 25 CYS QB 25 no 100.0 0.0 0.000 0.221 0.221 4 0 no 0.509 0 3
1 26 ASP QB 43 no 40.0 97.6 0.021 0.021 0.001 2 0 no 0.101 0 0
1 27 ASP QB 9 yes 85.0 79.7 1.814 2.275 0.461 6 0 yes 1.709 4 6
1 28 SER QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PHE QB 42 no 100.0 0.0 0.000 0.070 0.070 2 0 no 0.342 0 0
1 33 CYS QB 41 no 100.0 0.0 0.000 0.067 0.067 2 0 no 0.373 0 0
1 34 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 HIS QB 37 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.555 0 1
1 40 ASP QB 36 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.394 0 0
1 41 VAL QG 51 no 70.0 100.0 0.037 0.037 0.000 1 0 no 0.000 0 0
1 43 LYS QB 35 no 60.0 100.0 0.027 0.027 0.000 2 0 no 0.000 0 0
1 43 LYS QG 23 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.234 0 0
1 44 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASP QB 33 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.102 0 0
1 47 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QG 6 no 10.0 89.3 0.009 0.010 0.001 6 0 no 0.106 0 0
1 48 CYS QB 5 no 85.0 0.0 0.000 1.037 1.037 6 0 yes 1.278 14 17
1 50 LYS QG 21 no 95.0 0.0 0.000 0.078 0.078 4 0 no 0.256 0 0
1 52 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLN QB 31 no 100.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 54 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 30 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.120 0 0
1 55 GLU QG 19 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.154 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:22:08 PM GMT (wattos1)