NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437024 |
2k28   |
15695 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k28
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.163
_Stereo_assign_list.Total_e_high_states 52.003
_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 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 PHE QB 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 8 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.078 0 0
1 11 ILE QG 20 no 100.0 100.0 5.583 5.584 0.001 12 2 no 0.064 0 0
1 12 GLU QB 13 no 100.0 100.0 2.095 2.095 0.000 14 4 no 0.000 0 0
1 12 GLU QG 17 no 100.0 99.9 0.248 0.249 0.000 12 1 no 0.064 0 0
1 13 LYS QB 7 no 100.0 99.9 1.399 1.401 0.002 20 6 no 0.122 0 0
1 13 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
1 14 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.051 0 0
1 15 ARG QB 35 no 100.0 100.0 0.445 0.445 0.000 7 2 no 0.000 0 0
1 15 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 ARG QG 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 16 ILE QG 15 no 100.0 97.5 2.624 2.692 0.068 13 0 no 0.297 0 0
1 17 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 52 no 25.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 20 ARG QB 34 no 100.0 99.4 0.633 0.637 0.004 7 0 no 0.158 0 0
1 21 VAL QG 5 no 100.0 99.9 9.373 9.380 0.007 23 4 no 0.272 0 0
1 22 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 24 LEU QB 2 no 100.0 99.8 0.789 0.790 0.001 27 13 no 0.161 0 0
1 24 LEU QD 4 no 100.0 0.0 0.000 0.013 0.013 26 10 no 0.212 0 0
1 25 VAL QG 1 no 100.0 99.9 12.628 12.640 0.011 47 15 no 0.169 0 0
1 26 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 26 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 27 TRP QB 26 no 100.0 100.0 0.177 0.177 0.000 9 0 no 0.000 0 0
1 28 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 TRP QB 29 no 100.0 100.0 0.199 0.199 0.000 8 0 no 0.000 0 0
1 31 SER QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.137 0 0
1 32 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0
1 33 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 TRP QB 25 no 100.0 100.0 0.236 0.236 0.000 9 0 no 0.000 0 0
1 38 GLU QB 6 no 95.0 98.0 0.270 0.276 0.006 21 12 no 0.241 0 0
1 38 GLU QG 33 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.091 0 0
1 39 PRO QB 37 no 100.0 99.4 0.615 0.618 0.003 6 0 no 0.164 0 0
1 39 PRO QD 8 no 100.0 100.0 2.687 2.689 0.001 19 9 no 0.078 0 0
1 39 PRO QG 18 no 100.0 99.8 2.481 2.485 0.004 12 2 no 0.174 0 0
1 40 GLU QB 42 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.272 0 0
1 42 ASN QB 22 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.172 0 0
1 42 ASN QD 32 no 100.0 0.0 0.000 0.004 0.004 8 6 no 0.174 0 0
1 43 ILE QG 12 no 100.0 99.7 0.565 0.567 0.002 15 1 no 0.120 0 0
1 44 LEU QB 14 no 100.0 99.1 1.086 1.096 0.010 14 6 no 0.223 0 0
1 44 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 45 ASP QB 11 no 100.0 98.8 0.846 0.856 0.010 17 6 no 0.223 0 0
1 48 LEU QB 10 no 90.0 100.0 0.022 0.022 0.000 17 5 no 0.000 0 0
1 48 LEU QD 3 no 100.0 100.0 6.352 6.352 0.001 26 10 no 0.091 0 0
1 49 LEU QB 16 no 100.0 100.0 0.013 0.013 0.000 13 5 no 0.000 0 0
1 49 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.074 0 0
1 50 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 PHE QB 9 no 100.0 99.8 0.262 0.263 0.001 17 1 no 0.076 0 0
1 53 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ASN QB 27 no 100.0 100.0 0.201 0.201 0.000 8 0 no 0.000 0 0
1 54 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 12:05:40 PM GMT (wattos1)