NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398530 |
1tl4   |
6266 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tl4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 30
_Stereo_assign_list.Total_e_low_states 0.062
_Stereo_assign_list.Total_e_high_states 28.296
_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 2 PRO QB 60 no 80.0 99.8 0.398 0.399 0.001 5 2 no 0.128 0 0
1 2 PRO QD 73 no 46.7 99.9 0.092 0.092 0.000 2 0 no 0.027 0 0
1 3 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 HIS QB 26 no 100.0 99.9 0.326 0.327 0.000 13 3 no 0.048 0 0
1 5 GLU QB 17 no 86.7 99.9 2.241 2.244 0.003 16 5 no 0.119 0 0
1 5 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PHE QB 20 no 100.0 100.0 0.256 0.256 0.000 14 3 no 0.000 0 0
1 7 SER QB 14 no 90.0 97.8 0.030 0.031 0.001 17 4 no 0.056 0 0
1 8 VAL QG 6 no 100.0 100.0 0.399 0.399 0.000 25 8 no 0.000 0 0
1 9 ASP QB 31 no 10.0 88.5 0.001 0.002 0.000 11 2 no 0.038 0 0
1 10 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.082 0 0
1 12 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 CYS QB 40 no 46.7 100.0 0.104 0.104 0.000 9 0 no 0.012 0 0
1 17 GLU QB 64 no 60.0 99.9 0.022 0.022 0.000 4 0 no 0.028 0 0
1 17 GLU QG 54 no 36.7 91.4 0.017 0.019 0.002 6 0 no 0.112 0 0
1 19 VAL QG 4 no 100.0 100.0 2.686 2.686 0.000 33 10 no 0.000 0 0
1 20 SER QB 46 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.107 0 0
1 21 ARG QB 53 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.204 0 0
1 21 ARG QG 50 no 100.0 99.6 0.518 0.520 0.002 7 0 no 0.112 0 0
1 22 VAL QG 8 no 100.0 100.0 1.314 1.314 0.000 22 4 no 0.000 0 0
1 23 LEU QB 15 no 100.0 99.2 0.313 0.315 0.003 17 5 no 0.096 0 0
1 23 LEU QD 1 no 100.0 100.0 5.381 5.381 0.000 58 25 no 0.000 0 0
1 24 ASN QB 41 no 100.0 100.0 1.147 1.148 0.000 9 2 no 0.041 0 0
1 24 ASN QD 66 no 83.3 91.8 0.024 0.026 0.002 4 1 no 0.077 0 0
1 25 LYS QB 51 no 100.0 98.5 0.100 0.102 0.002 7 1 no 0.060 0 0
1 26 LEU QB 33 no 100.0 100.0 0.681 0.681 0.000 11 4 no 0.023 0 0
1 26 LEU QD 13 no 36.7 100.0 0.002 0.002 0.000 18 4 no 0.000 0 0
1 27 GLY QA 67 no 20.0 95.3 0.036 0.037 0.002 4 3 no 0.078 0 0
1 29 VAL QG 2 no 90.0 100.0 0.698 0.698 0.000 35 15 no 0.000 0 0
1 30 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 30 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 32 ASP QB 42 no 6.7 66.8 0.000 0.000 0.000 9 4 no 0.050 0 0
1 33 ILE QG 23 no 100.0 99.6 0.838 0.841 0.003 13 2 no 0.089 0 0
1 34 ASP QB 21 no 96.7 98.4 0.027 0.027 0.000 14 6 no 0.063 0 0
1 35 LEU QB 52 no 100.0 99.1 0.339 0.342 0.003 7 3 no 0.086 0 0
1 35 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 36 PRO QD 32 no 90.0 100.0 0.037 0.037 0.000 11 3 no 0.000 0 0
1 36 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASN QB 22 no 0.0 0.0 0.000 0.000 0.000 14 8 no 0.037 0 0
1 37 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.054 0 0
1 38 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 39 LYS QB 12 no 40.0 74.7 0.005 0.007 0.002 19 9 no 0.142 0 0
1 39 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.017 0 0
1 40 VAL QG 9 no 3.3 100.0 0.000 0.000 0.000 20 3 no 0.000 0 0
1 41 CYS QB 11 no 100.0 93.5 0.060 0.064 0.004 19 7 no 0.119 0 0
1 42 ILE QG 25 no 100.0 100.0 0.000 0.000 0.000 13 3 no 0.062 0 0
1 43 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 44 SER QB 10 no 53.3 99.8 0.092 0.093 0.000 19 6 no 0.046 0 0
1 45 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 SER QB 30 no 83.3 99.6 0.187 0.188 0.001 11 0 no 0.107 0 0
1 48 MET QG 29 no 100.0 98.8 0.188 0.190 0.002 11 0 no 0.063 0 0
1 51 LEU QB 24 no 100.0 99.9 0.761 0.761 0.000 13 3 no 0.048 0 0
1 51 LEU QD 3 no 100.0 100.0 2.428 2.428 0.000 34 16 no 0.000 0 0
1 52 LEU QB 35 no 100.0 97.9 0.222 0.227 0.005 10 0 no 0.098 0 0
1 52 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 55 LEU QB 16 no 100.0 99.8 3.601 3.609 0.008 17 6 no 0.118 0 0
1 55 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.000 0 0
1 56 LYS QB 45 no 100.0 99.8 0.315 0.315 0.001 8 0 no 0.069 0 0
1 56 LYS QG 34 no 80.0 99.7 1.717 1.721 0.004 10 0 no 0.116 0 0
1 57 LYS QB 44 no 100.0 100.0 0.134 0.134 0.000 8 0 no 0.000 0 0
1 57 LYS QG 43 no 43.3 99.7 0.029 0.029 0.000 8 0 no 0.040 0 0
1 59 GLY QA 69 no 100.0 100.0 0.029 0.029 0.000 2 0 no 0.019 0 0
1 60 LYS QB 19 no 100.0 99.3 0.361 0.363 0.002 15 5 no 0.075 0 0
1 60 LYS QG 48 no 20.0 99.8 0.034 0.034 0.000 8 1 no 0.026 0 0
1 62 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 63 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.027 0 0
1 65 LEU QD 5 no 30.0 100.0 0.043 0.043 0.000 29 10 no 0.000 0 0
1 66 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 67 LEU QB 61 no 3.3 36.4 0.000 0.000 0.000 4 0 no 0.072 0 0
1 67 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 68 GLU QB 68 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, May 18, 2024 12:32:09 PM GMT (wattos1)