Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
484126 | 2g1d RC | 6989 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g1d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 6.5
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 10.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 160.071
_Stereo_assign_list.Total_e_high_states 238.141
_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 ASP QB 3 no 100.0 84.9 0.755 0.889 0.134 16 0 no 0.435 0 0
1 3 LEU QB 18 no 70.0 100.0 0.061 0.061 0.000 6 0 no 0.000 0 0
1 3 LEU QD 2 no 50.0 92.4 0.077 0.084 0.006 19 3 no 0.136 0 0
1 4 ILE QG 14 no 80.0 98.9 0.427 0.432 0.005 9 1 no 0.168 0 0
1 5 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 LYS QB 46 no 100.0 37.1 13.056 35.177 22.121 1 0 yes 5.525 10 10
1 9 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 ASN QB 29 no 50.0 8.5 1.554 18.198 16.645 4 0 yes 5.008 10 10
1 14 LEU QB 31 no 70.0 87.0 0.007 0.008 0.001 4 1 no 0.163 0 0
1 15 LYS QB 17 no 80.0 95.6 0.995 1.041 0.045 6 0 no 0.464 0 0
1 15 LYS QG 28 no 20.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TYR QD 44 no 100.0 86.1 6.322 7.342 1.020 1 0 yes 1.459 4 9
1 23 LEU QB 4 no 100.0 23.5 18.222 77.506 59.284 16 1 yes 4.378 40 40
1 25 PHE QB 12 yes 100.0 28.5 24.017 84.396 60.379 9 0 yes 8.110 10 10
1 26 ASP QB 23 no 90.0 94.0 0.759 0.808 0.048 5 0 no 0.408 0 0
1 27 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 GLU QB 27 yes 100.0 95.6 0.255 0.267 0.012 4 0 no 0.201 0 0
1 37 LYS QB 21 yes 100.0 75.3 0.475 0.630 0.156 5 0 no 0.815 0 2
1 39 LEU QD 13 no 100.0 98.2 0.021 0.021 0.000 9 1 no 0.060 0 0
1 42 LYS QG 16 no 100.0 96.7 3.342 3.455 0.113 6 0 no 0.381 0 0
1 43 HIS QB 20 no 100.0 0.0 0.000 0.027 0.027 5 0 no 0.221 0 0
1 46 VAL QG 6 no 100.0 100.0 2.368 2.368 0.000 14 1 no 0.014 0 0
1 47 ASP QB 7 no 80.0 100.0 0.006 0.006 0.000 13 4 no 0.000 0 0
1 50 LEU QB 26 no 0.0 0.0 0.000 0.021 0.021 4 0 no 0.173 0 0
1 50 LEU QD 1 no 90.0 100.0 0.734 0.734 0.000 21 6 no 0.030 0 0
1 52 ILE QG 37 no 50.0 99.0 0.230 0.232 0.002 3 1 no 0.098 0 0
1 53 VAL QG 5 no 100.0 99.4 0.811 0.816 0.005 16 2 no 0.143 0 0
1 54 ASP QB 39 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.233 0 0
1 55 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 42 no 40.0 100.0 0.047 0.047 0.000 1 0 no 0.000 0 0
1 63 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 GLU QB 9 no 60.0 100.0 0.006 0.006 0.000 11 0 no 0.002 0 0
1 66 GLU QG 15 no 20.0 89.9 0.027 0.030 0.003 6 0 no 0.102 0 0
1 67 GLY QA 11 no 90.0 99.6 0.062 0.062 0.000 10 0 no 0.036 0 0
1 70 LYS QB 8 no 100.0 99.6 1.119 1.123 0.004 12 3 no 0.108 0 0
1 72 TYR QB 10 no 70.0 100.0 0.752 0.752 0.000 11 1 no 0.025 0 0
1 74 ASP QB 19 no 90.0 99.7 0.806 0.809 0.003 6 1 no 0.163 0 0
1 79 MET QB 33 no 10.0 85.9 0.063 0.074 0.010 3 0 no 0.190 0 0
1 79 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 LEU QB 30 no 100.0 100.0 0.586 0.586 0.000 4 1 no 0.024 0 0
1 80 LEU QD 36 no 60.0 100.0 0.077 0.077 0.000 3 1 no 0.000 0 0
1 81 TYR QB 24 no 60.0 72.8 0.022 0.030 0.008 5 2 no 0.212 0 0
1 92 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLU QB 32 no 10.0 96.2 0.010 0.010 0.000 3 0 no 0.047 0 0
stop_
save_