NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582138 |
2mft   |
19571 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mft
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1125.958
_Stereo_assign_list.Total_e_high_states 1151.467
_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 DG Q2' 3 no 90.0 0.1 0.546 406.628 406.082 17 7 yes 11.923 41 46
1 1 DG Q2 20 no 40.0 99.7 0.008 0.008 0.000 10 2 no 0.015 0 0
1 1 DG Q5' 8 no 100.0 93.7 2.609 2.784 0.175 13 3 no 0.783 0 2
1 2 DG Q2' 24 no 100.0 100.0 0.712 0.712 0.000 9 0 no 0.021 0 0
1 3 DG Q2' 19 no 100.0 99.1 0.259 0.261 0.002 10 0 no 0.061 0 0
1 3 DG Q5' 23 no 100.0 6.6 2.293 34.630 32.337 9 0 yes 4.425 37 49
1 4 DT Q2' 9 no 100.0 52.6 2.169 4.123 1.954 13 4 no 0.707 0 6
1 5 DT Q2' 13 no 100.0 99.9 0.678 0.679 0.001 12 4 no 0.040 0 0
1 5 DT Q5' 1 no 80.0 0.0 0.000 33.115 33.115 24 8 yes 2.873 82 93
1 6 DT Q2' 15 no 100.0 100.0 1.365 1.365 0.000 11 2 no 0.016 0 0
1 6 DT Q5' 11 no 90.0 86.4 1.445 1.672 0.227 12 1 no 0.943 0 2
1 7 DT Q2' 37 no 100.0 99.7 0.257 0.258 0.001 6 0 no 0.039 0 0
1 7 DT Q5' 26 no 100.0 99.5 0.614 0.616 0.003 9 1 no 0.070 0 0
1 8 DG Q2' 12 no 100.0 100.0 1.067 1.067 0.000 12 3 no 0.021 0 0
1 8 DG Q2 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DG Q5' 42 no 100.0 99.7 0.135 0.135 0.000 3 1 no 0.046 0 0
1 9 DG Q2' 18 no 100.0 99.4 0.152 0.153 0.001 10 0 no 0.039 0 0
1 9 DG Q2 32 no 100.0 100.0 0.948 0.948 0.000 7 2 no 0.032 0 0
1 9 DG Q5' 36 no 0.0 0.0 0.000 0.516 0.516 6 0 no 0.894 0 7
1 10 DG Q2' 30 no 70.0 37.3 0.001 0.002 0.001 8 0 no 0.057 0 0
1 10 DG Q5' 4 no 100.0 0.0 0.000 234.332 234.332 16 0 yes 11.251 46 70
1 11 DT Q2' 35 no 100.0 96.3 0.062 0.064 0.002 6 0 no 0.063 0 0
1 12 DG Q2' 2 no 100.0 0.0 0.000 7.523 7.523 20 4 yes 2.095 29 32
1 12 DG Q2 39 no 100.0 99.8 0.350 0.351 0.001 5 0 no 0.053 0 0
1 12 DG Q5' 21 no 100.0 94.7 1.830 1.933 0.103 10 4 no 0.291 0 0
1 13 DG Q2' 34 no 100.0 0.0 0.000 0.977 0.977 6 0 yes 0.838 0 10
1 14 DG Q2' 10 no 100.0 95.4 0.417 0.437 0.020 12 0 no 0.404 0 0
1 15 DT Q2' 14 no 100.0 89.1 0.035 0.040 0.004 11 0 no 0.063 0 0
1 15 DT Q5' 38 no 100.0 100.0 0.073 0.073 0.000 5 0 no 0.017 0 0
1 16 DT Q2' 29 no 100.0 99.3 0.847 0.853 0.006 8 0 no 0.096 0 0
1 16 DT Q5' 17 no 100.0 88.7 0.000 0.001 0.000 10 0 no 0.037 0 0
1 17 DT Q2' 25 no 100.0 99.8 1.139 1.141 0.003 9 1 no 0.064 0 0
1 17 DT Q5' 28 no 80.0 14.4 0.216 1.505 1.289 8 0 yes 0.986 0 18
1 18 DT Q2' 31 no 100.0 100.0 0.870 0.870 0.000 7 0 no 0.047 0 0
1 18 DT Q5' 5 no 100.0 97.9 0.400 0.409 0.009 16 3 no 0.128 0 0
1 19 DG Q2' 7 no 100.0 90.8 2.500 2.753 0.253 15 4 no 0.070 0 0
1 19 DG Q2 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 19 DG Q5' 6 no 100.0 0.0 0.000 406.479 406.479 16 8 yes 9.262 40 58
1 20 DG Q2' 16 no 60.0 65.7 0.026 0.040 0.014 10 0 no 0.097 0 0
1 20 DG Q2 40 no 100.0 100.0 0.115 0.115 0.000 4 0 no 0.000 0 0
1 20 DG Q5' 22 no 100.0 99.8 0.853 0.855 0.001 9 0 no 0.057 0 0
1 21 DG Q2' 33 no 100.0 100.0 0.275 0.275 0.000 6 0 no 0.016 0 0
1 21 DG Q2 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 DG Q5' 27 no 80.0 31.4 0.241 0.767 0.527 8 0 yes 0.674 0 9
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 1:33:34 PM GMT (wattos1)