NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541688 |
2lqc   |
18302 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 19.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.712
_Stereo_assign_list.Total_e_high_states 155.177
_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 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 4 LEU QB 46 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.129 0 0
1 4 LEU QD 45 no 100.0 0.0 0.000 1.989 1.989 4 0 yes 3.585 11 15
1 6 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 35 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.432 0 0
1 8 GLN QB 8 no 100.0 96.0 3.132 3.262 0.129 18 4 no 0.186 0 0
1 8 GLN QG 29 no 100.0 0.0 0.000 0.117 0.117 8 0 no 0.888 0 1
1 9 ILE QG 18 no 65.0 89.4 0.551 0.617 0.065 12 1 no 0.364 0 0
1 11 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 25 no 100.0 38.0 0.172 0.453 0.281 10 4 no 0.383 0 0
1 13 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QD 67 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.427 0 0
1 13 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 13 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 26 no 100.0 100.0 3.849 3.851 0.002 9 0 no 0.105 0 0
1 14 GLU QG 44 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.154 0 0
1 16 PHE QB 22 no 100.0 95.9 1.812 1.891 0.078 11 0 no 0.379 0 0
1 18 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 15 no 100.0 99.8 5.357 5.365 0.008 13 0 no 0.201 0 0
1 19 PHE QB 12 no 100.0 81.5 1.273 1.562 0.289 14 5 no 0.000 0 0
1 20 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 21 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 LYS QD 28 no 80.0 26.1 0.289 1.106 0.817 9 3 yes 1.471 4 15
1 21 LYS QG 23 no 100.0 98.7 0.855 0.867 0.011 11 5 no 0.459 0 0
1 22 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 30 no 95.0 91.6 2.932 3.201 0.269 7 0 yes 1.949 1 2
1 27 ILE QG 11 no 100.0 100.0 0.059 0.059 0.000 15 7 no 0.000 0 0
1 30 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QE 60 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.167 0 0
1 30 LYS QG 59 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.433 0 0
1 31 GLU QB 16 no 100.0 99.6 2.706 2.717 0.011 13 2 no 0.459 0 0
1 31 GLU QG 7 no 100.0 95.7 4.937 5.158 0.220 18 4 no 0.801 0 7
1 32 LEU QB 9 no 100.0 72.0 2.432 3.376 0.944 18 7 yes 1.169 5 25
1 32 LEU QD 3 no 80.0 85.4 7.313 8.560 1.247 27 9 yes 1.614 7 28
1 33 GLY QA 14 no 100.0 44.0 2.346 5.334 2.988 13 0 yes 2.141 17 32
1 35 VAL QG 2 no 100.0 92.0 25.427 27.632 2.206 29 6 yes 1.409 20 45
1 36 MET QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 36 MET QG 13 no 100.0 0.0 0.000 0.356 0.356 14 8 no 0.456 0 0
1 37 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QD 34 no 100.0 0.0 0.000 0.338 0.338 6 0 yes 0.687 0 15
1 39 LEU QB 27 no 100.0 99.7 0.716 0.718 0.002 9 2 no 0.215 0 0
1 39 LEU QD 17 no 100.0 100.0 16.914 16.917 0.003 13 4 no 0.207 0 0
1 41 GLN QB 57 no 100.0 0.0 0.000 0.036 0.036 2 0 no 0.393 0 0
1 42 ASN QB 48 no 100.0 0.0 0.000 0.020 0.020 4 4 no 0.236 0 0
1 43 PRO QD 47 no 0.0 0.0 0.000 0.020 0.020 4 4 no 0.236 0 0
1 45 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QB 21 no 95.0 51.3 0.438 0.853 0.416 11 0 yes 1.099 1 10
1 49 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASP QB 33 no 100.0 0.0 0.000 0.628 0.628 6 0 yes 1.020 1 17
1 51 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 19 no 100.0 48.7 1.014 2.083 1.070 12 2 yes 0.958 0 15
1 55 VAL QG 24 no 0.0 0.0 0.000 0.255 0.255 10 0 no 0.899 0 9
1 58 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 60 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 32 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.490 0 0
1 63 ILE QG 39 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.203 0 0
1 64 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 66 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PRO QG 37 no 100.0 99.5 2.458 2.470 0.012 4 0 no 0.386 0 0
1 67 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PHE QB 31 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.145 0 0
1 69 LEU QB 4 no 100.0 97.8 5.384 5.507 0.123 21 5 no 0.370 0 0
1 69 LEU QD 1 no 80.0 81.7 25.695 31.436 5.741 31 6 yes 2.159 36 71
1 71 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 MET QG 5 no 100.0 94.6 7.180 7.586 0.406 19 7 yes 1.141 2 10
1 72 MET QB 10 no 100.0 81.2 6.223 7.660 1.437 15 3 yes 1.518 17 20
1 72 MET QG 6 no 100.0 0.0 0.000 1.051 1.051 18 4 yes 1.456 4 20
1 74 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 49 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. Saturday, June 1, 2024 4:16:20 AM GMT (wattos1)