NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606335 |
2nc1   |
26000 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nc1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.936
_Stereo_assign_list.Total_e_high_states 29.706
_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 Q5' 54 no 100.0 100.0 0.162 0.162 0.000 3 0 no 0.000 0 0
1 2 G Q5' 53 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 3 G Q5' 52 no 100.0 100.0 0.168 0.168 0.000 3 0 no 0.000 0 0
1 4 G Q5' 51 no 100.0 100.0 0.187 0.187 0.000 3 0 no 0.000 0 0
1 5 C Q5' 50 no 100.0 100.0 0.188 0.188 0.000 3 0 no 0.000 0 0
1 6 U Q5' 49 no 100.0 100.0 0.187 0.187 0.000 3 0 no 0.000 0 0
1 7 G Q5' 48 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
1 10 G Q5' 47 no 100.0 100.0 0.168 0.168 0.000 3 0 no 0.000 0 0
1 11 G Q5' 46 no 100.0 100.0 0.177 0.177 0.000 3 0 no 0.000 0 0
1 12 A Q5' 45 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
1 12 A Q6 64 no 100.0 100.0 1.640 1.640 0.000 1 0 no 0.000 0 0
1 13 U Q5' 44 no 100.0 100.0 0.179 0.179 0.000 3 0 no 0.000 0 0
1 14 G Q5' 43 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 15 C Q5' 42 no 100.0 100.0 0.169 0.169 0.000 3 0 no 0.000 0 0
1 16 C Q5' 41 no 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
1 17 C Q5' 40 no 100.0 100.0 0.197 0.197 0.000 3 0 no 0.000 0 0
1 18 A Q5' 39 no 100.0 100.0 0.160 0.160 0.000 3 0 no 0.000 0 0
1 18 A Q6 63 no 100.0 100.0 1.999 1.999 0.000 1 0 no 0.000 0 0
1 19 G Q5' 38 no 100.0 100.0 0.156 0.156 0.000 3 0 no 0.000 0 0
1 20 A Q5' 37 no 100.0 100.0 0.166 0.166 0.000 3 0 no 0.000 0 0
1 20 A Q6 62 no 100.0 100.0 1.946 1.946 0.000 1 0 no 0.000 0 0
1 21 G Q2 61 no 100.0 100.0 1.963 1.963 0.000 1 0 no 0.000 0 0
1 21 G Q5' 36 no 100.0 100.0 0.190 0.190 0.000 3 0 no 0.000 0 0
1 22 A Q5' 2 no 100.0 87.7 0.575 0.657 0.081 5 0 no 0.289 0 0
1 23 G Q5' 35 no 100.0 100.0 0.111 0.111 0.000 3 0 no 0.000 0 0
1 24 A Q5' 34 no 100.0 100.0 0.187 0.187 0.000 3 0 no 0.000 0 0
1 25 U Q5' 33 no 100.0 100.0 0.222 0.222 0.000 3 0 no 0.000 0 0
1 26 C Q5' 32 no 100.0 100.0 0.168 0.168 0.000 3 0 no 0.000 0 0
1 27 U Q5' 31 no 100.0 100.0 0.166 0.166 0.000 3 0 no 0.000 0 0
1 28 G Q5' 30 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
1 29 G Q5' 29 no 100.0 100.0 0.113 0.113 0.000 3 0 no 0.000 0 0
1 32 C Q5' 28 no 100.0 100.0 0.260 0.260 0.000 3 0 no 0.000 0 0
1 33 C Q5' 27 no 100.0 100.0 0.184 0.184 0.000 3 0 no 0.000 0 0
1 34 U Q5' 26 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0
1 35 C Q5' 25 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 36 G Q5' 24 no 100.0 100.0 0.154 0.154 0.000 3 0 no 0.000 0 0
1 37 G Q5' 23 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 38 G Q2 60 no 100.0 100.0 2.018 2.018 0.000 1 0 no 0.000 0 0
1 38 G Q5' 22 no 100.0 100.0 0.186 0.186 0.000 3 0 no 0.000 0 0
1 39 A Q5' 1 no 100.0 88.4 0.609 0.689 0.080 5 0 no 0.289 0 0
1 40 G Q5' 21 no 100.0 100.0 0.112 0.112 0.000 3 0 no 0.000 0 0
1 41 A Q5' 20 no 100.0 100.0 0.184 0.184 0.000 3 0 no 0.000 0 0
1 42 U Q5' 19 no 100.0 100.0 0.224 0.224 0.000 3 0 no 0.000 0 0
1 43 C Q5' 18 no 100.0 100.0 0.186 0.186 0.000 3 0 no 0.000 0 0
1 44 G Q5' 17 no 100.0 100.0 0.176 0.176 0.000 3 0 no 0.000 0 0
1 45 A Q5' 16 no 100.0 100.0 0.174 0.174 0.000 3 0 no 0.000 0 0
1 45 A Q6 59 no 100.0 100.0 1.660 1.660 0.000 1 0 no 0.000 0 0
1 46 G Q5' 15 no 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
1 47 G Q2 58 no 100.0 100.0 1.908 1.908 0.000 1 0 no 0.002 0 0
1 47 G Q5' 14 no 100.0 100.0 0.195 0.195 0.000 3 0 no 0.000 0 0
1 50 A Q6 57 no 100.0 100.0 1.311 1.311 0.000 1 0 no 0.000 0 0
1 51 A Q6 56 no 100.0 100.0 1.669 1.669 0.000 1 0 no 0.000 0 0
1 55 A Q5' 3 no 20.0 0.0 0.000 0.775 0.775 4 0 yes 1.008 1 12
1 55 A Q6 55 no 100.0 100.0 2.717 2.717 0.000 1 0 no 0.002 0 0
1 57 G Q5' 13 no 100.0 100.0 0.162 0.162 0.000 3 0 no 0.000 0 0
1 58 U Q5' 12 no 100.0 100.0 0.181 0.181 0.000 3 0 no 0.000 0 0
1 59 C Q5' 11 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 60 U Q5' 10 no 100.0 100.0 0.123 0.123 0.000 3 0 no 0.000 0 0
1 62 G Q5' 9 no 100.0 100.0 0.192 0.192 0.000 3 0 no 0.000 0 0
1 63 G Q5' 8 no 100.0 100.0 0.122 0.122 0.000 3 0 no 0.000 0 0
1 64 C Q5' 7 no 100.0 100.0 0.150 0.150 0.000 3 0 no 0.000 0 0
1 65 C Q5' 6 no 100.0 100.0 0.162 0.162 0.000 3 0 no 0.000 0 0
1 66 C Q5' 5 no 100.0 100.0 0.169 0.169 0.000 3 0 no 0.000 0 0
1 67 C Q5' 4 no 100.0 100.0 0.160 0.160 0.000 3 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 1:05:55 PM GMT (wattos1)