NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394899 |
1rim   |
6063 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rim
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 29
_Stereo_assign_list.Total_e_low_states 0.271
_Stereo_assign_list.Total_e_high_states 21.312
_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 3 PHE QB 4 no 96.6 100.0 1.279 1.279 0.000 10 2 no 0.070 0 0
1 5 CYS QB 6 no 100.0 100.0 3.099 3.099 0.000 9 2 no 0.069 0 0
1 6 PRO QD 11 no 100.0 99.2 0.052 0.053 0.000 6 0 no 0.049 0 0
1 6 PRO QG 22 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 7 GLU QB 19 no 48.3 92.3 0.009 0.010 0.001 4 0 no 0.096 0 0
1 8 CYS QB 9 no 100.0 85.4 0.354 0.415 0.061 7 2 no 0.199 0 0
1 9 PRO QD 15 no 100.0 85.4 0.354 0.415 0.060 5 2 no 0.199 0 0
1 10 LYS QB 2 no 100.0 99.9 1.501 1.502 0.001 13 0 no 0.062 0 0
1 11 ARG QB 12 no 100.0 100.0 0.476 0.476 0.000 5 0 no 0.018 0 0
1 12 PHE QB 3 no 17.2 79.2 0.016 0.020 0.004 12 3 no 0.096 0 0
1 14 ARG QB 10 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 14 ARG QD 18 no 37.9 99.3 0.014 0.014 0.000 4 0 no 0.028 0 0
1 15 SER QB 8 no 48.3 85.5 0.013 0.015 0.002 7 1 no 0.121 0 0
1 16 ASP QB 14 no 82.8 90.3 0.024 0.027 0.003 5 2 no 0.083 0 0
1 17 HIS QB 20 no 82.8 99.7 0.057 0.057 0.000 4 2 no 0.038 0 0
1 18 LEU QB 7 no 96.6 98.8 0.978 0.989 0.012 8 1 no 0.213 0 0
1 18 LEU QD 1 no 100.0 99.5 7.027 7.060 0.033 15 5 no 0.186 0 0
1 19 SER QB 13 no 100.0 99.9 3.204 3.206 0.003 5 2 no 0.083 0 0
1 21 HIS QB 17 no 100.0 100.0 0.366 0.366 0.000 4 0 no 0.000 0 0
1 22 ILE QG 21 no 96.6 33.2 0.026 0.077 0.052 3 0 no 0.265 0 0
1 24 LEU QD 16 no 100.0 98.7 0.988 1.002 0.014 4 0 no 0.135 0 0
1 25 HIS QB 5 no 100.0 97.3 0.865 0.889 0.024 9 0 no 0.183 0 0
1 26 GLU QG 23 no 41.4 99.9 0.340 0.340 0.000 1 0 no 0.067 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 4:36:10 PM GMT (wattos1)