NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621634 |
5woc   |
30319 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5woc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 1.559
_Stereo_assign_list.Total_e_high_states 17.031
_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 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 2 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 3 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 3 GLU QG 24 no 100.0 92.3 1.349 1.461 0.112 8 4 no 0.397 0 0
1 5 ARG QB 6 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 5 ARG QD 16 no 0.0 0.0 0.000 0.112 0.112 10 10 no 0.397 0 0
1 5 ARG QG 10 no 100.0 99.3 3.946 3.974 0.028 12 5 no 0.214 0 0
1 7 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 GLN QG 23 no 15.0 90.5 0.002 0.002 0.000 8 4 no 0.059 0 0
1 8 LEU QD 2 no 5.0 51.0 0.169 0.331 0.162 14 0 no 0.540 0 1
1 9 CYS QB 26 no 100.0 98.8 0.001 0.001 0.000 7 0 no 0.124 0 0
1 13 GLU QB 18 no 100.0 94.4 1.946 2.062 0.116 8 1 no 0.427 0 0
1 13 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 14 LYS QB 4 no 55.0 16.5 0.015 0.091 0.076 14 4 no 0.469 0 0
1 14 LYS QG 12 no 15.0 95.0 0.066 0.069 0.003 11 4 no 0.263 0 0
1 16 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 GLU QB 14 no 45.0 58.1 0.019 0.032 0.013 10 4 no 0.235 0 0
1 17 GLU QG 30 no 15.0 4.4 0.001 0.028 0.027 6 2 no 0.402 0 0
1 18 LEU QD 8 no 45.0 22.2 0.034 0.152 0.118 13 2 no 0.366 0 0
1 19 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 2 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
2 3 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 3 GLU QG 22 no 100.0 92.2 1.338 1.451 0.113 8 4 no 0.409 0 0
2 5 ARG QB 5 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
2 5 ARG QD 15 no 100.0 0.0 0.000 0.113 0.113 10 10 no 0.409 0 0
2 5 ARG QG 9 no 100.0 98.7 4.349 4.407 0.058 12 5 no 0.338 0 0
2 7 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 7 GLN QG 21 no 15.0 91.1 0.002 0.002 0.000 8 4 no 0.061 0 0
2 8 LEU QD 1 no 5.0 50.4 0.166 0.330 0.164 14 0 no 0.552 0 1
2 9 CYS QB 25 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.101 0 0
2 13 GLU QB 17 no 100.0 94.6 1.930 2.041 0.111 8 1 no 0.444 0 0
2 13 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 14 LYS QB 3 no 60.0 21.1 0.019 0.088 0.069 14 4 no 0.465 0 0
2 14 LYS QG 11 no 15.0 95.2 0.064 0.068 0.003 11 4 no 0.256 0 0
2 16 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 17 GLU QB 13 no 45.0 62.8 0.022 0.034 0.013 10 4 no 0.234 0 0
2 17 GLU QG 29 no 25.0 6.4 0.002 0.029 0.027 6 2 no 0.402 0 0
2 18 LEU QD 7 no 45.0 21.9 0.033 0.153 0.120 13 2 no 0.365 0 0
2 19 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 1:42:18 AM GMT (wattos1)