Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560126 | 2m4l RC | 19012 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 21.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.538
_Stereo_assign_list.Total_e_high_states 118.178
_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 7 LEU QD 2 yes 75.0 71.6 10.737 14.991 4.254 31 8 yes 2.260 19 50
1 8 ASN QD 9 no 95.0 94.7 2.179 2.300 0.121 12 6 no 0.916 0 2
1 10 ASN QD 21 no 90.0 99.9 0.395 0.396 0.000 4 0 no 0.072 0 0
1 11 ASN QD 7 no 60.0 42.2 0.718 1.702 0.984 19 6 yes 1.035 3 17
1 14 GLY QA 18 no 75.0 99.7 0.125 0.126 0.000 6 0 no 0.083 0 0
1 19 GLY QA 13 no 100.0 93.4 0.837 0.896 0.059 10 2 no 0.608 0 1
1 22 GLY QA 16 no 90.0 98.9 0.211 0.213 0.002 7 2 no 0.084 0 0
1 26 LEU QD 8 no 100.0 99.8 4.441 4.451 0.010 18 2 no 0.102 0 0
1 27 LEU QD 5 no 95.0 82.0 8.254 10.067 1.812 28 10 yes 1.966 2 7
1 33 GLY QA 20 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLY QA 15 yes 100.0 99.0 0.108 0.109 0.001 8 0 no 0.082 0 0
1 38 GLY QA 10 yes 100.0 99.8 2.183 2.188 0.005 11 0 no 0.080 0 0
1 42 ASN QD 11 no 100.0 99.4 0.559 0.562 0.003 11 3 no 0.084 0 0
1 49 GLN QE 12 no 80.0 97.4 0.986 1.012 0.026 11 7 no 0.420 0 0
1 58 GLY QA 17 no 100.0 98.3 1.077 1.095 0.018 7 3 no 0.104 0 0
1 65 VAL QG 3 no 85.0 86.8 14.567 16.778 2.211 30 10 yes 1.745 17 34
1 75 LEU QD 6 no 100.0 99.9 10.071 10.081 0.011 23 6 no 0.114 0 0
1 81 GLY QA 22 no 95.0 99.7 0.160 0.161 0.000 3 0 no 0.096 0 0
1 84 LEU QD 1 no 55.0 14.1 3.770 26.672 22.902 42 13 yes 2.423 161 202
1 86 VAL QG 4 no 100.0 99.8 23.729 23.773 0.044 28 6 no 0.786 0 1
1 89 GLY QA 14 no 100.0 97.0 0.110 0.113 0.003 10 3 no 0.088 0 0
1 93 GLY QA 19 no 65.0 50.1 0.069 0.138 0.069 5 0 no 0.556 0 6
1 98 GLN QE 23 yes 100.0 99.9 0.354 0.355 0.000 2 1 no 0.048 0 0
stop_
save_