Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436515 | 2k1b RC | 15674 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 20
_Stereo_assign_list.Total_e_low_states 0.272
_Stereo_assign_list.Total_e_high_states 55.286
_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 19 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 99.9 9.914 9.923 0.009 38 12 no 0.246 0 0
1 26 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 8 no 100.0 99.9 1.680 1.682 0.002 18 7 no 0.191 0 0
1 28 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ARG QD 15 no 15.0 59.3 0.015 0.025 0.010 14 5 no 0.209 0 0
1 29 LYS QB 12 no 100.0 95.7 0.130 0.136 0.006 16 4 no 0.209 0 0
1 29 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 10 no 100.0 99.9 0.549 0.549 0.000 16 0 no 0.076 0 0
1 30 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 20 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.209 0 0
1 33 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QB 21 no 100.0 99.7 0.450 0.451 0.001 11 0 no 0.150 0 0
1 36 LYS QG 13 no 85.0 46.1 0.000 0.000 0.000 15 3 no 0.075 0 0
1 37 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 6 no 100.0 99.9 1.768 1.770 0.002 22 7 no 0.121 0 0
1 40 LEU QD 9 no 100.0 0.0 0.000 0.008 0.008 18 10 no 0.226 0 0
1 41 VAL QG 4 no 100.0 98.7 2.736 2.773 0.037 27 6 no 0.340 0 0
1 42 LYS QB 24 no 100.0 99.7 0.699 0.702 0.002 10 0 no 0.094 0 0
1 42 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QE 42 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.140 0 0
1 43 TRP QB 25 no 100.0 100.0 2.088 2.089 0.001 10 2 no 0.072 0 0
1 44 LYS QB 34 no 100.0 99.9 2.229 2.232 0.003 7 1 no 0.146 0 0
1 46 TRP QB 35 no 100.0 100.0 0.513 0.513 0.000 7 3 no 0.000 0 0
1 47 PRO QB 23 no 100.0 99.8 0.614 0.615 0.001 10 0 no 0.098 0 0
1 47 PRO QG 14 no 100.0 100.0 3.407 3.408 0.000 14 1 no 0.031 0 0
1 49 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TYR QB 17 no 100.0 99.4 0.444 0.447 0.003 13 1 no 0.144 0 0
1 51 SER QB 33 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.226 0 0
1 53 TRP QB 32 no 100.0 100.0 0.281 0.281 0.000 8 2 no 0.021 0 0
1 54 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 PRO QB 26 no 100.0 99.9 0.713 0.713 0.000 10 3 no 0.085 0 0
1 55 PRO QD 16 no 100.0 99.1 0.865 0.872 0.008 13 1 no 0.150 0 0
1 56 GLU QG 29 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 57 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 58 HIS QB 18 no 100.0 100.0 1.310 1.310 0.000 13 2 no 0.000 0 0
1 59 ILE QG 5 no 100.0 97.1 2.047 2.108 0.060 23 3 no 0.332 0 0
1 60 LEU QB 19 no 90.0 97.8 0.530 0.542 0.012 13 5 no 0.226 0 0
1 60 LEU QD 27 no 100.0 100.0 0.489 0.489 0.000 10 4 no 0.008 0 0
1 61 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 62 PRO QB 48 no 100.0 98.2 1.938 1.973 0.035 3 0 no 0.294 0 0
1 64 LEU QB 7 no 100.0 100.0 0.774 0.774 0.000 21 10 no 0.000 0 0
1 64 LEU QD 2 no 100.0 99.9 5.398 5.402 0.004 32 11 no 0.150 0 0
1 65 VAL QG 3 no 100.0 99.9 6.464 6.470 0.006 27 5 no 0.185 0 0
1 66 MET QB 22 no 100.0 99.6 2.037 2.045 0.008 11 2 no 0.205 0 0
1 66 MET QG 11 no 100.0 100.0 2.195 2.195 0.000 16 2 no 0.091 0 0
1 70 GLU QB 39 no 100.0 99.9 0.484 0.484 0.000 6 2 no 0.075 0 0
1 71 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QG 36 no 100.0 98.0 2.251 2.296 0.045 6 0 no 0.410 0 0
stop_
save_