NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369534 |
1bc6   |
4268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bc6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.395
_Stereo_assign_list.Total_e_high_states 47.137
_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 6 GLU QB 9 no 100.0 95.4 0.462 0.484 0.022 15 4 no 0.160 0 0
1 6 GLU QG 17 no 100.0 99.9 3.931 3.934 0.004 11 2 no 0.094 0 0
1 7 PRO QD 12 no 100.0 100.0 0.725 0.725 0.000 13 6 no 0.000 0 0
1 9 ILE QG 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.045 0 0
1 10 GLY QA 57 no 100.0 99.4 0.338 0.340 0.002 4 0 no 0.082 0 0
1 16 CYS QB 34 no 100.0 100.0 2.871 2.871 0.001 8 2 no 0.100 0 0
1 18 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 VAL QG 23 no 100.0 100.0 1.497 1.497 0.000 10 4 no 0.000 0 0
1 20 CYS QB 39 no 100.0 100.0 2.097 2.097 0.000 7 0 no 0.005 0 0
1 21 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 ASP QB 62 no 65.0 91.3 0.150 0.164 0.014 3 0 no 0.275 0 0
1 24 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.050 0 0
1 26 HIS QB 20 no 100.0 0.0 0.000 0.024 0.024 10 0 no 0.212 0 0
1 27 GLU QB 21 no 100.0 99.8 1.638 1.641 0.003 10 1 no 0.117 0 0
1 27 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 28 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 32 no 100.0 96.1 0.154 0.161 0.006 8 0 no 0.113 0 0
1 29 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 42 no 95.0 96.7 0.151 0.156 0.005 6 0 no 0.254 0 0
1 31 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 31 GLN QG 16 no 100.0 99.1 1.740 1.755 0.015 11 0 no 0.195 0 0
1 32 TYR QB 45 no 100.0 99.8 1.063 1.065 0.002 6 1 no 0.108 0 0
1 33 TYR QB 15 no 100.0 96.6 0.329 0.340 0.012 11 0 no 0.124 0 0
1 35 ASP QB 6 no 100.0 0.0 0.000 0.003 0.003 16 10 no 0.133 0 0
1 36 PRO QB 47 no 20.0 100.0 0.020 0.020 0.000 5 0 no 0.000 0 0
1 36 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 PRO QG 46 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.065 0 0
1 37 ASP QB 27 no 100.0 42.2 0.052 0.124 0.072 9 2 no 0.297 0 0
1 38 VAL QG 4 no 100.0 100.0 0.829 0.829 0.000 17 7 no 0.000 0 0
1 39 CYS QB 40 no 100.0 97.7 0.209 0.214 0.005 7 1 no 0.100 0 0
1 41 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 42 CYS QB 61 no 100.0 99.8 2.132 2.135 0.004 3 0 no 0.097 0 0
1 43 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 45 CYS QB 49 no 100.0 100.0 0.654 0.654 0.000 5 2 no 0.017 0 0
1 48 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 CYS QB 5 no 100.0 99.8 1.307 1.310 0.003 16 0 no 0.072 0 0
1 50 PRO QB 70 no 45.0 100.0 0.041 0.041 0.000 1 1 no 0.000 0 0
1 51 VAL QG 58 no 100.0 100.0 2.232 2.232 0.000 4 1 no 0.000 0 0
1 52 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 55 TYR QB 8 no 100.0 99.8 3.505 3.513 0.008 15 3 no 0.089 0 0
1 56 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 57 GLU QB 31 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.110 0 0
1 58 ASP QB 26 no 95.0 99.6 0.288 0.289 0.001 9 0 no 0.094 0 0
1 59 PHE QB 11 no 100.0 97.9 1.491 1.524 0.033 13 4 no 0.198 0 0
1 60 VAL QG 1 no 100.0 100.0 2.906 2.906 0.000 34 9 no 0.000 0 0
1 61 PRO QB 35 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.053 0 0
1 61 PRO QD 3 no 100.0 99.9 2.776 2.778 0.002 18 4 no 0.093 0 0
1 61 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QB 38 no 25.0 70.1 0.119 0.170 0.051 7 0 no 0.270 0 0
1 62 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.004 0 0
1 65 LYS QB 19 no 100.0 100.0 0.950 0.950 0.000 10 0 no 0.000 0 0
1 67 TYR QB 18 no 100.0 99.4 2.683 2.698 0.016 10 0 no 0.172 0 0
1 68 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLN QB 24 no 100.0 0.0 0.000 0.005 0.005 10 6 no 0.104 0 0
1 69 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 GLN QG 22 no 90.0 99.9 0.515 0.515 0.000 10 4 no 0.034 0 0
1 70 LYS QB 10 no 100.0 99.1 0.985 0.994 0.008 13 1 no 0.112 0 0
1 70 LYS QG 2 no 100.0 99.9 0.459 0.460 0.000 18 1 no 0.045 0 0
1 71 ASN QB 30 no 100.0 99.7 1.342 1.346 0.004 8 0 no 0.073 0 0
1 72 ARG QB 7 no 100.0 99.7 2.482 2.490 0.009 15 3 no 0.123 0 0
1 72 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QG 13 no 100.0 100.0 0.283 0.283 0.000 12 3 no 0.000 0 0
1 73 ASP QB 37 no 100.0 95.3 0.360 0.378 0.018 7 0 no 0.232 0 0
1 74 PHE QB 29 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.078 0 0
1 75 PHE QB 64 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.121 0 0
1 76 LYS QB 28 no 100.0 99.4 0.978 0.983 0.006 8 0 no 0.160 0 0
1 76 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 50 no 0.0 0.0 0.000 0.014 0.014 4 0 no 0.205 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 8:45:40 PM GMT (wattos1)