Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555940 | 2lo4 RC | 18195 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lo4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 12.9
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 22.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.167
_Stereo_assign_list.Total_e_high_states 11.402
_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 25 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 PRO QD 29 no 100.0 19.2 0.061 0.319 0.257 1 0 yes 0.736 0 8
1 25 PRO QG 16 no 90.0 7.0 0.026 0.368 0.342 5 3 yes 0.699 0 6
1 26 ILE QG 19 no 30.0 18.1 0.001 0.008 0.007 4 1 no 0.259 0 0
1 27 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 SER QB 17 no 50.0 99.3 0.443 0.447 0.003 4 0 yes 1.197 2 5
1 30 PRO QB 18 yes 100.0 82.0 0.466 0.568 0.103 4 1 no 0.520 0 1
1 30 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 LYS QB 6 no 100.0 99.6 0.002 0.002 0.000 8 0 no 0.077 0 0
1 31 LYS QD 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LYS QG 23 no 90.0 44.0 0.042 0.096 0.054 3 0 no 0.533 0 2
1 32 CYS QB 9 no 70.0 83.2 1.646 1.978 0.331 6 0 yes 1.847 8 12
1 33 GLY QA 4 no 30.0 71.6 0.018 0.025 0.007 9 0 no 0.154 0 0
1 34 GLU QB 25 no 60.0 73.7 0.140 0.190 0.050 3 1 yes 0.644 0 5
1 34 GLU QG 22 yes 100.0 74.3 1.005 1.352 0.347 3 0 no 0.978 0 5
1 35 VAL QG 27 no 90.0 99.6 0.570 0.572 0.002 2 0 no 0.147 0 0
1 37 PRO QB 24 no 90.0 73.8 0.085 0.116 0.030 3 1 no 0.253 0 0
1 38 ASP QB 14 yes 100.0 93.4 1.653 1.769 0.116 5 0 no 0.830 0 2
1 39 ILE QG 21 no 100.0 92.4 0.000 0.000 0.000 3 0 no 0.044 0 0
1 40 ASP QB 13 yes 90.0 99.0 0.142 0.143 0.001 5 0 no 0.089 0 0
1 42 LEU QB 7 no 100.0 70.4 0.022 0.031 0.009 8 5 no 0.448 0 0
1 42 LEU QD 2 no 100.0 93.5 1.312 1.404 0.091 17 1 no 0.643 0 1
1 43 GLN QB 5 no 70.0 61.4 0.083 0.136 0.052 9 3 no 0.821 0 1
1 43 GLN QG 12 no 70.0 97.6 0.835 0.856 0.021 5 0 yes 1.706 3 4
1 44 ILE QG 8 no 100.0 99.1 0.096 0.097 0.001 7 2 no 0.624 0 2
1 45 HIS QB 3 no 100.0 96.8 0.126 0.131 0.004 13 0 no 0.194 0 0
1 46 VAL QG 1 no 70.0 73.0 0.365 0.500 0.135 19 2 no 0.624 0 2
1 47 MET QG 20 no 30.0 17.8 0.007 0.041 0.034 3 0 no 0.262 0 0
1 48 ASP QB 11 no 60.0 9.1 0.000 0.002 0.002 5 0 no 0.096 0 0
1 49 CYS QB 10 no 30.0 37.4 0.083 0.222 0.139 6 1 yes 1.069 1 3
1 50 ILE QG 26 no 30.0 14.3 0.004 0.031 0.027 2 0 no 0.340 0 0
stop_
save_