NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411732 |
2axk   |
6924 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2axk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 10.6
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 17.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.330
_Stereo_assign_list.Total_e_high_states 38.633
_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 ILE QG 19 no 50.0 98.4 0.021 0.022 0.000 9 0 no 0.058 0 0
1 3 ASP QB 38 no 90.0 86.5 0.004 0.004 0.001 3 1 no 0.186 0 0
1 5 ASN QB 21 no 100.0 91.2 0.340 0.373 0.033 9 9 no 0.162 0 0
1 6 VAL QG 8 no 60.0 39.7 0.390 0.984 0.594 14 5 yes 1.175 2 14
1 7 LYS QB 16 no 60.0 58.1 0.061 0.106 0.044 11 8 no 0.309 0 0
1 7 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 LYS QG 25 no 80.0 85.8 0.049 0.057 0.008 8 5 no 0.577 0 1
1 8 CYS QB 10 no 100.0 100.0 0.637 0.637 0.000 14 8 no 0.000 0 0
1 9 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 10 GLY QA 35 no 100.0 0.0 0.000 0.004 0.004 5 0 no 0.167 0 0
1 11 SER QB 39 no 100.0 0.0 0.000 0.008 0.008 2 1 no 0.023 0 0
1 13 LYS QB 7 no 70.0 69.2 0.194 0.280 0.086 15 10 no 0.663 0 2
1 13 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 LYS QE 37 no 40.0 16.7 0.010 0.058 0.048 4 4 no 0.571 0 1
1 13 LYS QG 32 no 30.0 46.1 0.044 0.096 0.052 7 5 no 0.577 0 1
1 14 CYS QB 4 no 50.0 62.7 1.334 2.126 0.793 20 11 yes 1.583 8 13
1 15 VAL QG 2 no 90.0 90.4 3.527 3.900 0.373 20 5 no 0.950 0 4
1 16 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 LYS QG 33 no 90.0 7.9 0.004 0.052 0.048 6 2 no 0.577 0 1
1 17 ILE QG 13 no 100.0 97.8 4.694 4.800 0.106 11 4 no 0.823 0 1
1 18 CYS QB 1 no 50.0 10.1 0.208 2.048 1.841 22 17 yes 2.946 2 6
1 20 ASP QB 14 no 100.0 100.0 0.171 0.171 0.000 11 5 no 0.000 0 0
1 21 ARG QB 23 no 100.0 100.0 0.199 0.199 0.000 8 3 no 0.000 0 0
1 21 ARG QD 31 no 90.0 84.1 1.338 1.592 0.254 7 3 yes 1.053 1 2
1 21 ARG QG 6 no 90.0 42.5 0.147 0.345 0.198 15 8 no 0.823 0 1
1 22 TYR QB 9 yes 80.0 45.5 0.143 0.315 0.172 14 7 no 0.713 0 1
1 23 ASN QB 30 no 60.0 59.3 0.254 0.429 0.175 7 3 no 0.110 0 0
1 25 ARG QB 20 no 100.0 99.9 0.041 0.041 0.000 9 3 no 0.309 0 0
1 25 ARG QG 24 no 90.0 47.2 0.008 0.016 0.009 8 4 no 0.378 0 0
1 26 GLY QA 28 yes 100.0 100.0 1.468 1.468 0.001 7 1 no 0.080 0 0
1 28 LYS QB 41 no 90.0 80.2 0.187 0.233 0.046 2 2 no 0.571 0 1
1 28 LYS QD 34 yes 80.0 79.7 0.144 0.181 0.037 6 3 no 0.497 0 0
1 28 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 CYS QB 11 no 70.0 48.6 0.381 0.783 0.402 13 5 yes 1.278 4 6
1 30 ILE QG 29 no 100.0 98.5 0.028 0.028 0.000 7 3 no 0.216 0 0
1 31 ASN QB 27 no 20.0 61.3 0.016 0.026 0.010 7 1 no 0.305 0 0
1 32 GLY QA 22 no 100.0 99.5 0.578 0.581 0.003 8 1 no 0.088 0 0
1 33 ARG QB 40 no 20.0 15.9 0.000 0.003 0.002 2 2 no 0.126 0 0
1 33 ARG QD 26 no 40.0 13.6 0.157 1.158 1.000 7 0 yes 1.853 4 4
1 33 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 CYS QB 5 no 80.0 36.9 1.097 2.977 1.880 18 14 yes 1.159 2 4
1 36 CYS QB 3 no 90.0 56.9 1.410 2.476 1.066 20 9 yes 1.290 1 2
1 37 TYR QB 18 yes 100.0 85.7 5.800 6.768 0.967 10 6 no 0.012 0 0
1 38 PRO QB 17 no 70.0 100.0 0.236 0.236 0.000 10 6 no 0.000 0 0
1 38 PRO QD 12 no 70.0 98.0 0.163 0.166 0.003 13 10 no 0.000 0 0
1 38 PRO QG 15 yes 100.0 97.7 2.822 2.887 0.065 11 7 no 0.405 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 10:55:39 AM GMT (wattos1)