NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449485 |
2ov6   |
15046 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ov6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.196
_Stereo_assign_list.Total_e_high_states 69.804
_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 MET QB 61 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0
1 3 LEU QD 60 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.144 0 0
1 5 VAL QG 8 no 0.0 0.0 0.000 0.051 0.051 8 0 no 0.342 0 0
1 7 GLY QA 59 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.286 0 0
1 8 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 15 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 22 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 24 TYR QB 4 no 100.0 99.9 4.942 4.947 0.005 10 0 no 0.170 0 0
1 24 TYR QD 28 no 70.0 38.5 2.427 6.302 3.875 4 0 yes 2.987 12 14
1 27 PRO QB 54 no 100.0 100.0 0.528 0.528 0.000 2 0 no 0.026 0 0
1 27 PRO QD 53 no 100.0 100.0 0.654 0.654 0.000 2 0 no 0.000 0 0
1 27 PRO QG 66 no 100.0 100.0 0.670 0.670 0.000 1 0 no 0.000 0 0
1 28 ASP QB 14 no 100.0 100.0 0.609 0.609 0.000 6 0 no 0.011 0 0
1 29 ILE QG 65 no 100.0 100.0 0.429 0.429 0.000 1 0 no 0.000 0 0
1 30 PRO QB 52 no 100.0 100.0 0.772 0.772 0.000 2 0 no 0.000 0 0
1 30 PRO QD 51 no 100.0 100.0 0.806 0.806 0.000 2 0 no 0.000 0 0
1 30 PRO QG 36 no 100.0 100.0 0.843 0.843 0.000 3 0 no 0.000 0 0
1 36 VAL QG 27 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.129 0 0
1 39 VAL QG 17 no 100.0 100.0 2.894 2.894 0.000 5 0 no 0.000 0 0
1 40 LEU QB 64 no 100.0 100.0 0.570 0.570 0.000 1 0 no 0.000 0 0
1 41 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 6 no 100.0 99.9 1.233 1.234 0.001 9 0 no 0.050 0 0
1 43 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 46 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 11 no 100.0 99.8 0.612 0.613 0.001 7 0 no 0.071 0 0
1 50 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 HIS QB 5 no 100.0 93.0 1.293 1.391 0.098 9 0 no 0.451 0 0
1 52 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QD 7 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.088 0 0
1 54 ASP QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 57 ASN QB 10 no 100.0 99.0 2.415 2.440 0.025 8 4 no 0.407 0 0
1 57 ASN QD 1 no 100.0 96.6 0.978 1.012 0.035 16 4 no 0.407 0 0
1 58 LEU QB 63 no 100.0 98.6 0.805 0.817 0.011 1 0 no 0.339 0 0
1 58 LEU QD 13 no 100.0 99.2 2.410 2.429 0.018 6 0 no 0.355 0 0
1 59 PRO QB 23 no 100.0 99.2 1.107 1.116 0.009 4 0 no 0.220 0 0
1 59 PRO QD 35 no 100.0 100.0 0.290 0.290 0.000 3 0 no 0.000 0 0
1 59 PRO QG 46 no 100.0 100.0 1.782 1.782 0.000 2 0 no 0.000 0 0
1 61 VAL QG 34 no 100.0 100.0 3.940 3.941 0.001 3 0 no 0.048 0 0
1 63 ARG QB 37 no 100.0 100.0 0.564 0.564 0.000 3 2 no 0.000 0 0
1 63 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QG 16 no 100.0 99.7 2.392 2.401 0.008 6 2 no 0.157 0 0
1 63 ARG QH2 32 no 90.0 99.4 1.671 1.681 0.010 4 2 no 0.243 0 0
1 64 LYS QB 33 no 100.0 100.0 1.668 1.668 0.000 3 0 no 0.000 0 0
1 65 ASN QB 18 no 100.0 100.0 2.958 2.958 0.000 5 1 no 0.000 0 0
1 65 ASN QD 2 no 100.0 100.0 7.030 7.030 0.000 14 1 no 0.006 0 0
1 66 LEU QB 44 no 100.0 100.0 0.807 0.807 0.000 2 0 no 0.000 0 0
1 66 LEU QD 9 no 100.0 100.0 9.183 9.187 0.004 8 2 no 0.086 0 0
1 67 ASN QB 12 no 100.0 100.0 0.844 0.844 0.000 7 3 no 0.002 0 0
1 67 ASN QD 3 no 100.0 100.0 2.442 2.442 0.000 12 7 no 0.023 0 0
1 68 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 71 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 PRO QG 62 no 100.0 98.6 0.616 0.624 0.009 1 0 no 0.133 0 0
1 74 VAL QG 42 no 100.0 100.0 0.264 0.264 0.000 2 0 no 0.000 0 0
1 77 LEU QB 20 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 77 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QB 19 no 100.0 100.0 2.159 2.159 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 6:28:00 PM GMT (wattos1)