NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386051 |
1ld5   |
5381 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ld5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 10
_Stereo_assign_list.Total_e_low_states 0.260
_Stereo_assign_list.Total_e_high_states 38.789
_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 16 no 100.0 100.0 0.227 0.227 0.000 14 2 no 0.000 0 0
1 2 PRO QD 23 no 100.0 100.0 0.006 0.006 0.000 12 8 no 0.000 0 0
1 2 PRO QG 30 no 100.0 99.8 1.945 1.950 0.005 10 4 no 0.100 0 0
1 4 PHE QB 12 no 100.0 96.6 0.393 0.407 0.014 16 4 no 0.130 0 0
1 6 LEU QD 7 no 100.0 99.6 0.888 0.892 0.004 20 8 no 0.083 0 0
1 8 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 8 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 PRO QB 3 no 20.0 97.2 0.006 0.006 0.000 22 11 no 0.038 0 0
1 9 PRO QD 19 no 10.0 100.0 0.001 0.001 0.000 14 8 no 0.000 0 0
1 9 PRO QG 32 no 10.0 100.0 0.001 0.001 0.000 10 7 no 0.000 0 0
1 12 GLY QA 34 no 100.0 100.0 0.062 0.062 0.000 9 2 no 0.287 0 0
1 14 CYS QB 28 no 100.0 99.8 2.911 2.916 0.005 10 2 no 0.097 0 0
1 16 VAL QG 29 no 100.0 99.9 0.275 0.275 0.000 10 3 no 0.049 0 0
1 17 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 ILE QG 33 no 20.0 17.4 0.000 0.000 0.000 10 8 no 0.009 0 0
1 19 ILE QG 44 no 80.0 0.4 0.000 0.002 0.002 1 1 no 0.109 0 0
1 20 ARG QB 25 no 100.0 100.0 2.626 2.627 0.000 11 2 no 0.035 0 0
1 20 ARG QD 43 no 20.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 21 TYR QB 37 no 100.0 99.7 1.845 1.850 0.005 6 1 no 0.132 0 0
1 22 PHE QB 6 no 100.0 98.8 1.063 1.076 0.013 21 8 no 0.137 0 0
1 23 TYR QB 8 no 100.0 100.0 1.600 1.601 0.000 19 3 no 0.037 0 0
1 24 ASN QB 15 no 100.0 99.8 3.225 3.230 0.006 15 9 no 0.103 0 0
1 24 ASN QD 13 no 100.0 100.0 0.377 0.377 0.000 16 6 no 0.000 0 0
1 28 GLY QA 36 no 100.0 62.7 0.089 0.142 0.053 7 2 no 0.311 0 0
1 29 LEU QD 18 no 20.0 100.0 0.006 0.006 0.000 14 6 no 0.000 0 0
1 30 CYS QB 24 no 100.0 99.3 1.560 1.570 0.010 11 1 no 0.136 0 0
1 31 GLN QB 17 no 100.0 99.9 1.030 1.031 0.001 14 4 no 0.067 0 0
1 31 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 33 PHE QB 11 no 100.0 99.7 0.900 0.902 0.003 16 4 no 0.079 0 0
1 34 VAL QG 2 no 100.0 99.8 0.937 0.940 0.002 23 2 no 0.109 0 0
1 35 TYR QB 5 no 100.0 98.4 0.773 0.785 0.012 21 8 no 0.126 0 0
1 35 TYR QD 1 no 100.0 99.5 6.579 6.608 0.030 27 11 no 0.146 0 0
1 35 TYR QE 4 no 100.0 99.5 4.349 4.371 0.022 21 8 no 0.202 0 0
1 36 GLY QA 42 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 37 GLY QA 31 no 100.0 84.9 0.264 0.311 0.047 10 6 no 0.202 0 0
1 39 ARG QD 40 no 10.0 100.0 0.006 0.006 0.000 2 2 no 0.000 0 0
1 41 LYS QB 22 no 100.0 100.0 0.699 0.699 0.000 12 0 no 0.005 0 0
1 42 ARG QB 9 no 100.0 100.0 0.734 0.734 0.000 18 3 no 0.000 0 0
1 43 ASN QB 27 no 80.0 60.5 0.002 0.003 0.001 11 6 no 0.097 0 0
1 43 ASN QD 10 no 100.0 99.9 0.881 0.882 0.001 17 8 no 0.097 0 0
1 44 ASN QD 26 no 100.0 99.2 0.334 0.337 0.003 11 3 no 0.111 0 0
1 45 PHE QB 14 no 100.0 99.7 1.041 1.044 0.003 15 1 no 0.070 0 0
1 47 SER QB 20 no 100.0 99.7 0.633 0.635 0.002 13 0 no 0.061 0 0
1 51 CYS QB 35 no 100.0 95.2 0.252 0.265 0.013 7 1 no 0.212 0 0
1 52 LEU QD 21 no 80.0 41.0 0.002 0.004 0.002 13 1 no 0.083 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 8:13:20 PM GMT (wattos1)