NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368723 |
1axh   |
4233 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1axh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.086
_Stereo_assign_list.Total_e_high_states 17.443
_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 4 CYS QB 12 no 100.0 99.7 1.797 1.802 0.005 9 0 no 0.081 0 0
1 6 PRO QB 40 no 100.0 99.7 0.520 0.521 0.001 2 0 no 0.055 0 0
1 6 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 6 PRO QG 43 no 45.0 100.0 0.168 0.168 0.000 2 2 no 0.000 0 0
1 8 GLY QA 33 no 100.0 99.2 0.122 0.123 0.001 4 2 no 0.062 0 0
1 9 GLN QB 22 no 35.0 98.9 0.002 0.002 0.000 5 0 no 0.019 0 0
1 9 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 12 PRO QB 21 no 100.0 100.0 0.282 0.282 0.000 5 0 no 0.000 0 0
1 12 PRO QD 6 no 100.0 100.0 1.402 1.402 0.000 11 3 no 0.000 0 0
1 14 ASN QB 8 no 80.0 0.0 0.000 0.023 0.023 10 3 no 0.125 0 0
1 14 ASN QD 25 no 100.0 26.8 0.005 0.019 0.014 5 3 no 0.125 0 0
1 15 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QB 14 no 100.0 99.3 0.079 0.080 0.001 9 4 no 0.078 0 0
1 16 ASN QD 32 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.078 0 0
1 17 CYS QB 2 no 100.0 100.0 3.145 3.145 0.000 15 1 no 0.000 0 0
1 18 CYS QB 20 no 100.0 99.4 0.554 0.557 0.003 5 0 no 0.058 0 0
1 19 SER QB 19 no 100.0 100.0 1.402 1.402 0.000 5 0 no 0.000 0 0
1 20 GLN QB 38 no 100.0 99.7 0.686 0.688 0.002 2 0 no 0.071 0 0
1 20 GLN QE 17 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 21 SER QB 10 no 50.0 97.6 0.164 0.168 0.004 10 4 no 0.083 0 0
1 22 CYS QB 16 no 100.0 99.7 0.454 0.456 0.001 6 0 no 0.056 0 0
1 25 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 26 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 26 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASN QB 7 no 100.0 2.8 0.000 0.004 0.003 10 0 no 0.072 0 0
1 27 ASN QD 4 no 100.0 99.9 0.448 0.448 0.000 13 4 no 0.033 0 0
1 28 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QB 15 no 100.0 100.0 0.839 0.839 0.000 7 3 no 0.026 0 0
1 29 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 30 GLY QA 24 no 80.0 39.5 0.010 0.025 0.015 5 1 no 0.142 0 0
1 31 ASN QB 5 no 100.0 99.6 0.552 0.554 0.002 12 6 no 0.081 0 0
1 31 ASN QD 35 no 100.0 100.0 0.182 0.182 0.000 3 2 no 0.006 0 0
1 33 VAL QG 36 no 100.0 100.0 0.778 0.778 0.000 2 0 no 0.000 0 0
1 34 LYS QB 18 no 100.0 99.9 0.519 0.519 0.001 5 0 no 0.046 0 0
1 34 LYS QG 1 no 100.0 99.8 1.010 1.012 0.002 16 0 no 0.053 0 0
1 35 ARG QB 34 no 25.0 100.0 0.030 0.030 0.000 3 1 no 0.000 0 0
1 35 ARG QD 26 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.087 0 0
1 35 ARG QG 11 no 100.0 24.2 0.000 0.000 0.000 9 0 no 0.026 0 0
1 36 CYS QB 3 no 100.0 99.8 1.345 1.347 0.002 13 1 no 0.062 0 0
1 37 ASP QB 9 no 100.0 99.9 0.864 0.865 0.001 10 4 no 0.045 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 10:25:06 PM GMT (wattos1)