NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520268 |
2lde   |
17661 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lde
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 10.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.625
_Stereo_assign_list.Total_e_high_states 19.921
_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 CYS QB 21 no 80.0 70.7 0.026 0.036 0.011 4 0 no 0.232 0 0
1 2 SER QB 27 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.193 0 0
1 3 CYS QB 6 no 90.0 95.0 3.691 3.885 0.194 15 4 no 0.770 0 3
1 5 ASP QB 20 no 40.0 65.6 0.010 0.015 0.005 5 0 no 0.228 0 0
1 6 MET QB 5 no 100.0 99.6 0.879 0.883 0.004 16 6 no 0.090 0 0
1 6 MET QG 2 no 50.0 42.9 0.169 0.394 0.225 19 4 no 0.936 0 5
1 7 SER QB 16 no 70.0 79.0 0.180 0.227 0.048 8 0 no 0.551 0 3
1 8 ASP QB 18 no 90.0 94.4 0.002 0.002 0.000 6 0 no 0.128 0 0
1 9 LEU QB 24 no 100.0 100.0 0.926 0.927 0.000 3 2 no 0.017 0 0
1 9 LEU QD 7 no 100.0 100.0 0.636 0.636 0.000 14 4 no 0.034 0 0
1 10 GLU QB 10 no 80.0 85.2 0.840 0.986 0.146 12 1 no 0.620 0 3
1 11 CYS QB 28 no 100.0 100.0 3.055 3.056 0.001 1 1 no 0.062 0 0
1 12 MET QB 12 no 100.0 100.0 0.503 0.503 0.000 11 4 no 0.000 0 0
1 12 MET QG 9 no 100.0 99.8 0.642 0.643 0.001 13 5 no 0.062 0 0
1 13 ASN QD 4 no 60.0 92.6 0.046 0.050 0.004 17 7 no 0.620 0 1
1 14 PHE QB 14 no 100.0 99.1 0.020 0.020 0.000 9 0 no 0.242 0 0
1 15 CYS QB 11 no 90.0 96.2 0.457 0.475 0.018 11 0 no 0.418 0 0
1 16 HIS QB 26 no 90.0 81.8 1.369 1.673 0.304 1 0 yes 1.743 1 1
1 17 LYS QB 17 no 40.0 82.4 0.041 0.050 0.009 7 0 no 0.696 0 1
1 17 LYS QG 25 no 100.0 100.0 0.048 0.048 0.000 1 0 no 0.513 0 1
1 18 ASP QB 8 no 40.0 2.2 0.004 0.187 0.183 13 3 no 0.313 0 0
1 19 VAL QG 1 no 60.0 49.4 1.149 2.325 1.175 31 5 yes 2.278 2 8
1 20 ILE QG 13 yes 100.0 99.4 0.433 0.435 0.003 9 0 no 0.088 0 0
1 21 TRP QB 3 no 100.0 93.4 1.753 1.877 0.124 17 2 no 0.234 0 0
1 22 VAL QG 22 no 60.0 64.0 0.199 0.311 0.112 4 2 yes 0.703 0 7
1 23 ASN QB 15 no 30.0 65.0 0.104 0.161 0.056 9 5 no 0.703 0 1
1 23 ASN QD 23 no 70.0 98.8 0.101 0.102 0.001 4 3 no 0.110 0 0
1 24 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 8:26:29 PM GMT (wattos1)