Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608648 | 2nd2 RC | 26045 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nd2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 0.296
_Stereo_assign_list.Total_e_high_states 17.543
_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 QD 45 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.163 0 0
1 4 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 9 no 65.0 94.0 0.011 0.012 0.001 11 2 no 0.105 0 0
1 6 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.114 0 0
1 7 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ARG QB 16 no 45.0 98.6 0.101 0.103 0.001 8 0 no 0.162 0 0
1 9 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 14 no 100.0 100.0 0.060 0.060 0.000 9 4 no 0.000 0 0
1 10 LEU QD 2 no 100.0 100.0 5.062 5.062 0.000 26 6 no 0.079 0 0
1 11 LYS QB 48 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.172 0 0
1 12 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 15 MET QB 27 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.097 0 0
1 15 MET QG 13 no 0.0 0.0 0.000 0.025 0.025 10 2 no 0.327 0 0
1 16 SER QB 12 no 100.0 99.8 0.611 0.612 0.001 10 0 no 0.092 0 0
1 17 GLU QB 26 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.083 0 0
1 18 GLU QB 28 no 95.0 99.3 0.190 0.191 0.001 5 0 no 0.163 0 0
1 19 CYS QB 3 no 100.0 91.2 1.367 1.499 0.132 23 8 no 0.489 0 0
1 20 ARG QD 24 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.210 0 0
1 20 ARG QG 15 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.373 0 0
1 21 GLN QB 29 no 100.0 100.0 0.667 0.667 0.000 5 1 no 0.000 0 0
1 21 GLN QE 18 no 80.0 92.5 0.186 0.201 0.015 8 3 no 0.204 0 0
1 21 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QB 8 no 95.0 88.8 0.121 0.136 0.015 11 2 no 0.192 0 0
1 22 ARG QD 17 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.087 0 0
1 23 LEU QB 6 no 100.0 99.2 0.048 0.048 0.000 14 4 no 0.321 0 0
1 23 LEU QD 1 no 100.0 99.8 8.420 8.438 0.018 36 4 no 0.206 0 0
1 24 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LYS QB 37 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.426 0 0
1 25 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 MET QB 22 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.110 0 0
1 26 MET QG 11 no 0.0 0.0 0.000 0.007 0.007 10 0 no 0.174 0 0
1 27 CYS QB 5 no 90.0 99.7 0.226 0.226 0.001 14 2 no 0.117 0 0
1 28 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QG 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.128 0 0
1 32 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QG 20 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.356 0 0
1 37 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QD 7 no 60.0 94.7 0.178 0.188 0.010 11 0 no 0.243 0 0
1 42 CYS QB 10 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.283 0 0
1 43 GLU QB 46 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.104 0 0
1 43 GLU QG 30 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.116 0 0
stop_
save_