NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
490438 |
2l3e   |
17188 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 17.5
_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 0.181
_Stereo_assign_list.Total_e_high_states 50.006
_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 G Q2 57 no 100.0 100.0 1.615 1.615 0.000 1 0 no 0.007 0 0
1 1 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 2 G Q2 56 no 100.0 100.0 1.696 1.696 0.000 1 0 no 0.032 0 0
1 2 G Q5' 13 yes 100.0 100.0 0.429 0.429 0.000 5 0 no 0.000 0 0
1 3 C Q4 12 no 100.0 100.0 2.242 2.242 0.000 5 0 no 0.026 0 0
1 3 C Q5' 55 no 100.0 99.5 0.054 0.054 0.000 1 0 no 0.335 0 0
1 4 U Q5' 42 yes 100.0 100.0 0.519 0.519 0.000 2 0 no 0.006 0 0
1 5 U Q5' 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 U Q5' 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 U Q5' 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 G Q5' 7 no 100.0 100.0 0.056 0.056 0.000 7 0 no 0.618 0 2
1 9 C Q5' 3 no 45.0 60.5 0.033 0.055 0.022 13 2 no 0.615 0 3
1 10 U Q5' 1 yes 80.0 97.5 0.522 0.536 0.013 19 2 no 0.413 0 0
1 11 C Q5' 6 yes 100.0 99.9 1.429 1.431 0.002 7 0 no 0.080 0 0
1 12 C Q5' 11 yes 100.0 99.9 1.856 1.857 0.001 5 0 no 0.091 0 0
1 13 C Q4 21 no 90.0 100.0 0.934 0.934 0.000 4 1 no 0.041 0 0
1 13 C Q5' 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 C Q4 16 no 100.0 100.0 1.711 1.711 0.000 5 1 no 0.032 0 0
1 14 C Q5' 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 G Q2 37 no 100.0 100.0 1.340 1.340 0.000 2 0 no 0.022 0 0
1 15 G Q5' 28 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 16 U Q5' 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 G Q2 53 no 100.0 100.0 2.339 2.339 0.000 1 0 no 0.000 0 0
1 17 G Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 C Q4 10 no 100.0 100.0 2.726 2.727 0.001 5 0 no 0.044 0 0
1 18 C Q5' 20 no 100.0 97.7 0.037 0.038 0.001 4 0 no 0.331 0 0
1 19 U Q5' 15 yes 80.0 98.2 1.064 1.083 0.019 5 1 no 0.311 0 0
1 20 U Q5' 14 yes 100.0 100.0 0.464 0.464 0.000 5 1 no 0.009 0 0
1 21 C Q4 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 C Q5' 2 no 80.0 16.2 0.022 0.137 0.115 15 3 no 0.000 0 0
1 22 G Q2 52 no 100.0 100.0 1.899 1.899 0.000 1 0 no 0.030 0 0
1 22 G Q5' 5 yes 100.0 100.0 0.115 0.115 0.000 8 3 no 0.000 0 0
1 23 G Q2 27 no 100.0 100.0 1.947 1.947 0.000 3 0 no 0.031 0 0
1 23 G Q5' 51 no 90.0 96.8 0.004 0.004 0.000 1 0 no 0.182 0 0
1 24 C Q4 19 no 100.0 100.0 2.050 2.050 0.000 4 0 no 0.026 0 0
1 24 C Q5' 18 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 A Q5' 9 no 25.0 81.3 0.003 0.004 0.001 5 0 no 0.272 0 0
1 25 A Q6 50 no 100.0 100.0 1.589 1.589 0.000 1 0 no 0.009 0 0
1 26 C Q4 17 no 100.0 99.9 1.531 1.532 0.001 4 0 no 0.049 0 0
1 26 C Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 G Q2 49 no 100.0 100.0 1.611 1.611 0.000 1 0 no 0.026 0 0
1 27 G Q5' 26 yes 100.0 99.9 0.673 0.674 0.001 3 0 no 0.073 0 0
1 28 G Q2 48 no 85.0 100.0 0.910 0.910 0.000 1 0 no 0.000 0 0
1 28 G Q5' 8 no 100.0 100.0 0.069 0.069 0.000 5 0 no 0.564 0 1
1 29 A Q5' 4 no 100.0 98.6 0.076 0.077 0.001 10 2 no 0.348 0 0
1 29 A Q6 32 no 100.0 99.7 0.399 0.400 0.001 2 0 no 0.066 0 0
1 30 A Q5' 43 yes 100.0 100.0 0.287 0.287 0.000 2 1 no 0.000 0 0
1 30 A Q6 47 no 100.0 100.0 2.365 2.366 0.000 1 0 no 0.027 0 0
1 31 A Q5' 31 no 100.0 100.0 0.066 0.066 0.000 2 0 no 0.500 0 1
1 31 A Q6 46 no 100.0 100.0 2.871 2.871 0.000 1 0 no 0.024 0 0
1 32 A Q5' 25 no 25.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 A Q6 45 no 100.0 100.0 2.141 2.141 0.000 1 0 no 0.005 0 0
1 33 G Q2 44 no 100.0 100.0 2.209 2.209 0.000 1 0 no 0.000 0 0
1 33 G Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 C Q4 24 no 100.0 100.0 2.248 2.248 0.000 3 0 no 0.018 0 0
1 34 C Q5' 23 no 35.0 48.5 0.000 0.000 0.000 3 0 no 0.059 0 0
1 35 C Q4 29 no 100.0 100.0 3.672 3.672 0.000 2 0 no 0.035 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 8:42:19 AM GMT (wattos1)