Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587162 | 2mv1 RC | 25238 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mv1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.196
_Stereo_assign_list.Total_e_high_states 23.919
_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 1 ASP QB 36 no 70.0 93.8 0.080 0.086 0.005 2 0 no 0.161 0 0
1 2 SER QB 35 no 55.0 87.8 0.058 0.066 0.008 2 0 no 0.187 0 0
1 6 GLU QB 8 no 100.0 98.9 1.648 1.666 0.018 8 3 no 0.157 0 0
1 6 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 2 no 100.0 100.0 5.048 5.050 0.002 11 2 no 0.091 0 0
1 8 ILE QG 33 no 30.0 39.2 0.003 0.007 0.004 2 0 no 0.097 0 0
1 9 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 LYS QG 32 no 90.0 75.8 0.000 0.000 0.000 2 0 no 0.035 0 0
1 10 LEU QB 14 no 20.0 21.3 0.004 0.018 0.014 5 1 no 0.324 0 0
1 10 LEU QD 4 no 100.0 99.9 0.352 0.352 0.000 10 4 no 0.038 0 0
1 11 CYS QB 15 no 100.0 90.3 0.221 0.245 0.024 5 3 no 0.241 0 0
1 12 GLY QA 31 no 100.0 99.0 0.381 0.385 0.004 2 0 no 0.092 0 0
1 14 GLU QB 10 no 100.0 99.6 0.443 0.445 0.002 8 4 no 0.083 0 0
1 14 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QD 9 no 90.0 95.4 0.368 0.386 0.018 8 4 no 0.241 0 0
1 16 VAL QG 18 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 17 ARG QB 17 no 80.0 98.8 0.513 0.519 0.006 4 0 no 0.159 0 0
1 19 GLN QB 24 no 100.0 100.0 0.010 0.010 0.000 3 0 no 0.107 0 0
1 19 GLN QE 37 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.078 0 0
1 23 CYS QB 30 no 25.0 64.4 0.027 0.042 0.015 2 0 no 0.195 0 0
1 24 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 SER QB 28 no 20.0 84.2 0.001 0.001 0.000 2 0 no 0.038 0 0
2 3 TYR QB 16 no 55.0 98.7 0.304 0.308 0.004 4 0 no 0.135 0 0
2 6 LEU QD 6 no 100.0 99.5 1.430 1.438 0.007 8 1 no 0.166 0 0
2 8 ASN QD 38 no 10.0 96.4 0.004 0.005 0.000 1 0 no 0.033 0 0
2 9 LYS QB 23 no 45.0 99.3 0.301 0.303 0.002 3 0 no 0.083 0 0
2 10 CYS QB 21 no 5.0 96.3 0.005 0.006 0.000 4 2 no 0.052 0 0
2 11 CYS QB 12 no 100.0 100.0 3.580 3.581 0.001 6 0 no 0.047 0 0
2 12 HIS QB 5 no 100.0 99.5 0.389 0.391 0.002 9 4 no 0.084 0 0
2 13 VAL QG 1 no 20.0 89.5 0.027 0.030 0.003 13 4 no 0.160 0 0
2 14 GLY QA 11 no 100.0 100.0 0.016 0.016 0.000 7 2 no 0.145 0 0
2 15 CYS QB 20 no 100.0 99.4 0.732 0.736 0.005 4 2 no 0.100 0 0
2 17 LYS QB 13 no 100.0 99.4 1.231 1.239 0.008 6 2 no 0.114 0 0
2 17 LYS QG 19 no 100.0 99.8 1.693 1.696 0.003 4 1 no 0.095 0 0
2 18 ARG QB 27 no 100.0 99.5 0.294 0.296 0.002 2 0 no 0.098 0 0
2 19 SER QB 22 no 100.0 98.4 0.534 0.542 0.009 3 0 no 0.156 0 0
2 20 LEU QB 7 no 100.0 99.4 3.796 3.819 0.023 8 2 no 0.166 0 0
2 20 LEU QD 3 no 95.0 13.2 0.001 0.004 0.003 10 1 no 0.110 0 0
2 22 ARG QG 26 no 25.0 99.7 0.203 0.203 0.001 2 0 no 0.095 0 0
2 23 PHE QB 25 no 55.0 89.3 0.024 0.026 0.003 2 0 no 0.151 0 0
stop_
save_