NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426429 |
2h9x   |
7166 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2h9x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 22.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.622
_Stereo_assign_list.Total_e_high_states 72.093
_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 GLY QA 36 no 0.0 0.0 0.000 6.567 6.567 2 0 yes 2.374 37 39
1 2 VAL QG 16 no 100.0 98.3 2.000 2.033 0.034 10 1 no 0.207 0 0
1 4 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 ARG QB 12 no 70.0 37.7 0.463 1.229 0.766 14 3 yes 1.146 4 34
1 5 ARG QD 31 no 100.0 0.0 0.000 0.117 0.117 4 2 no 0.550 0 1
1 6 CYS QB 19 no 100.0 0.0 0.000 0.037 0.037 8 0 no 0.407 0 0
1 9 ASP QB 20 no 0.0 0.0 0.000 0.030 0.030 8 2 no 0.322 0 0
1 10 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 PRO QD 21 no 100.0 79.3 1.981 2.499 0.518 7 0 yes 1.532 3 11
1 14 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 1 no 100.0 99.3 14.396 14.491 0.095 21 3 no 0.342 0 0
1 20 GLY QA 25 no 100.0 72.1 0.662 0.918 0.256 6 0 no 0.818 0 4
1 22 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 23 TRP QB 6 no 100.0 98.4 5.457 5.544 0.087 16 1 no 0.532 0 1
1 25 GLY QA 24 no 100.0 99.7 0.500 0.502 0.002 6 0 no 0.108 0 0
1 26 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 30 GLY QA 28 no 100.0 92.8 0.185 0.199 0.014 4 0 no 0.163 0 0
1 31 TRP QB 3 no 100.0 98.5 4.196 4.258 0.062 20 4 no 0.538 0 1
1 32 HIS QB 18 no 100.0 100.0 0.977 0.977 0.000 9 2 no 0.036 0 0
1 33 LYS QB 17 no 100.0 99.8 0.879 0.880 0.001 9 1 no 0.046 0 0
1 34 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASN QB 15 no 100.0 99.5 1.042 1.047 0.005 12 2 no 0.239 0 0
1 35 ASN QD 14 no 95.0 45.2 2.220 4.911 2.692 12 2 yes 2.251 20 38
1 36 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 39 ASN QB 8 no 60.0 6.2 0.051 0.825 0.774 16 4 yes 1.135 12 13
1 39 ASN QD 13 yes 100.0 11.5 0.457 3.961 3.504 14 6 yes 2.649 24 36
1 40 ILE QG 23 no 100.0 0.0 0.000 0.437 0.437 6 0 no 0.539 0 8
1 42 TYR QB 2 no 100.0 100.0 1.832 1.832 0.000 21 5 no 0.038 0 0
1 43 GLU QB 7 no 100.0 94.1 2.072 2.203 0.131 16 2 no 0.751 0 1
1 43 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 CYS QB 22 no 100.0 84.5 4.509 5.338 0.829 7 3 no 0.351 0 0
1 45 CYS QB 11 no 100.0 100.0 4.437 4.438 0.001 14 0 no 0.071 0 0
1 47 GLN QB 10 no 100.0 96.4 0.544 0.565 0.020 15 5 no 0.187 0 0
1 47 GLN QE 9 no 100.0 86.6 1.990 2.299 0.309 16 6 yes 0.683 0 14
1 47 GLN QG 5 no 100.0 66.3 2.622 3.957 1.334 18 4 yes 1.378 6 36
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 4:12:23 AM GMT (wattos1)