Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569111 | 2md8 RC | 19473 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2md8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 11.9
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 15.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.200
_Stereo_assign_list.Total_e_high_states 28.283
_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 3 MET QB 51 no 85.0 82.2 0.010 0.012 0.002 3 2 no 0.130 0 0
1 3 MET QG 41 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 4 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 5 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 7 ASN QB 16 yes 85.0 77.6 0.144 0.186 0.042 10 4 no 0.490 0 0
1 7 ASN QD 44 no 100.0 100.0 0.042 0.042 0.000 4 4 no 0.490 0 0
1 8 LEU QB 36 no 65.0 27.2 0.057 0.210 0.153 5 3 no 0.068 0 0
1 8 LEU QD 10 no 50.0 35.5 0.782 2.202 1.420 12 2 yes 3.215 9 15
1 9 ASP QB 50 no 40.0 33.7 0.054 0.161 0.107 3 0 no 0.712 0 5
1 10 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 12 no 20.0 67.8 0.142 0.210 0.068 11 1 yes 1.838 1 2
1 12 GLU QB 37 no 45.0 8.0 0.019 0.236 0.217 4 0 yes 0.715 0 11
1 12 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 VAL QG 1 no 85.0 74.3 3.618 4.870 1.251 33 10 yes 1.886 9 22
1 14 CYS QB 32 yes 100.0 100.0 0.761 0.761 0.000 6 0 no 0.000 0 0
1 15 ARG QG 27 no 45.0 98.7 0.014 0.014 0.000 7 0 no 0.043 0 0
1 16 ASP QB 6 no 50.0 93.4 0.368 0.394 0.026 15 3 yes 1.195 2 10
1 17 GLY QA 48 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.060 0 0
1 18 GLY QA 14 no 100.0 78.5 2.374 3.025 0.651 10 3 no 0.252 0 0
1 19 GLU QB 17 no 55.0 43.8 0.078 0.179 0.101 10 5 no 0.886 0 1
1 19 GLU QG 24 no 20.0 56.8 0.009 0.016 0.007 8 5 no 0.234 0 0
1 20 LEU QB 9 no 100.0 100.0 0.893 0.893 0.000 13 6 no 0.006 0 0
1 20 LEU QD 2 no 95.0 97.0 1.551 1.599 0.047 22 10 no 0.756 0 2
1 21 PHE QB 11 no 100.0 96.4 0.432 0.448 0.016 11 0 no 0.407 0 0
1 22 CYS QB 7 yes 90.0 88.2 1.323 1.500 0.178 15 4 yes 1.011 1 6
1 23 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 24 ASP QB 47 no 45.0 98.5 0.090 0.091 0.001 3 0 no 0.099 0 0
1 26 CYS QB 15 no 100.0 92.5 1.109 1.199 0.090 10 4 no 0.089 0 0
1 27 SER QB 53 no 15.0 64.7 0.029 0.045 0.016 2 0 no 0.567 0 1
1 28 ARG QB 20 yes 100.0 59.7 2.085 3.492 1.407 9 4 yes 0.639 0 13
1 28 ARG QD 39 no 70.0 99.0 0.263 0.266 0.003 4 1 no 0.521 0 1
1 28 ARG QG 46 yes 100.0 100.0 0.105 0.105 0.000 3 0 no 0.000 0 0
1 29 VAL QG 3 no 25.0 23.2 0.322 1.392 1.070 17 3 yes 1.858 10 15
1 30 PHE QB 8 no 20.0 100.0 0.006 0.006 0.000 14 1 no 0.000 0 0
1 31 HIS QB 22 yes 100.0 100.0 0.563 0.563 0.000 8 0 no 0.000 0 0
1 32 GLU QB 26 no 85.0 91.1 0.565 0.620 0.055 7 0 no 0.619 0 3
1 32 GLU QG 57 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ASP QB 13 yes 85.0 95.0 0.522 0.549 0.027 10 1 no 0.533 0 1
1 34 CYS QB 4 no 70.0 93.1 1.480 1.590 0.110 17 5 yes 1.056 3 50
1 35 HIS QB 5 no 100.0 100.0 0.992 0.992 0.000 16 4 no 0.000 0 0
1 36 ILE QG 18 no 100.0 90.2 0.019 0.022 0.002 9 0 no 0.126 0 0
1 37 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 38 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 39 VAL QG 31 no 35.0 51.6 0.133 0.259 0.125 6 0 no 0.944 0 11
1 42 GLU QB 59 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.077 0 0
1 43 ARG QB 38 no 10.0 16.8 0.000 0.000 0.000 4 1 no 0.077 0 0
1 45 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 46 TRP QB 21 no 95.0 89.0 0.052 0.058 0.006 8 0 no 0.300 0 0
1 47 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 CYS QB 35 no 15.0 100.0 0.055 0.055 0.000 5 0 no 0.000 0 0
1 50 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 51 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 30 no 95.0 93.1 0.019 0.021 0.001 6 0 no 0.294 0 0
stop_
save_