NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391387 |
1p9k   |
5818 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1p9k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_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 0.035
_Stereo_assign_list.Total_e_high_states 19.744
_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 10 MET QB 42 no 40.0 98.7 0.012 0.012 0.000 6 0 no 0.037 0 0
1 10 MET QG 81 no 35.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 13 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 14 SER QB 23 no 25.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 15 LEU QB 20 no 100.0 99.9 0.393 0.393 0.000 9 2 no 0.045 0 0
1 15 LEU QD 12 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.010 0 0
1 16 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 79 no 100.0 100.0 0.399 0.399 0.000 2 0 no 0.000 0 0
1 19 PRO QD 78 no 100.0 100.0 0.192 0.192 0.000 2 0 no 0.000 0 0
1 19 PRO QG 77 no 100.0 100.0 0.596 0.596 0.000 2 0 no 0.000 0 0
1 20 HIS QB 8 no 100.0 100.0 0.143 0.143 0.000 12 1 no 0.000 0 0
1 21 VAL QG 16 no 100.0 99.9 2.865 2.867 0.002 10 1 no 0.090 0 0
1 22 GLU QB 18 no 60.0 99.1 0.472 0.476 0.004 9 0 no 0.152 0 0
1 22 GLU QG 67 no 15.0 92.8 0.002 0.002 0.000 3 0 no 0.052 0 0
1 23 LEU QB 52 no 45.0 100.0 0.187 0.187 0.000 5 1 no 0.010 0 0
1 23 LEU QD 45 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.014 0 0
1 24 CYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ASP QB 6 no 100.0 99.9 1.172 1.173 0.001 13 0 no 0.071 0 0
1 26 LEU QB 9 no 20.0 94.5 0.001 0.001 0.000 12 5 no 0.017 0 0
1 26 LEU QD 2 no 75.0 99.6 0.290 0.291 0.001 19 5 no 0.073 0 0
1 27 LEU QB 35 no 100.0 100.0 0.472 0.472 0.000 7 2 no 0.026 0 0
1 27 LEU QD 1 no 25.0 99.0 0.019 0.019 0.000 19 3 no 0.050 0 0
1 28 LYS QB 11 no 100.0 100.0 1.172 1.172 0.000 11 2 no 0.008 0 0
1 28 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LYS QE 87 no 35.0 100.0 0.035 0.035 0.000 1 0 no 0.008 0 0
1 28 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 29 LEU QB 34 no 100.0 100.0 0.218 0.218 0.000 7 1 no 0.000 0 0
1 29 LEU QD 44 no 65.0 100.0 0.345 0.345 0.000 6 1 no 0.014 0 0
1 30 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 GLU QG 25 no 100.0 99.9 0.301 0.301 0.000 8 1 no 0.056 0 0
1 31 GLY QA 50 no 100.0 100.0 0.373 0.373 0.000 5 0 no 0.000 0 0
1 32 TRP QB 15 no 100.0 100.0 0.520 0.520 0.000 10 1 no 0.000 0 0
1 33 SER QB 27 no 100.0 100.0 2.029 2.029 0.001 8 2 no 0.052 0 0
1 34 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLY QA 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 38 GLN QB 19 no 100.0 100.0 0.744 0.744 0.000 9 1 no 0.024 0 0
1 38 GLN QG 49 no 100.0 100.0 0.985 0.986 0.000 5 0 no 0.045 0 0
1 40 LYS QB 55 no 95.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 40 LYS QE 86 no 25.0 100.0 0.068 0.068 0.000 1 0 no 0.005 0 0
1 40 LYS QG 76 no 45.0 100.0 0.077 0.077 0.000 2 0 no 0.017 0 0
1 41 ILE QG 66 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.014 0 0
1 45 GLU QB 24 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.070 0 0
1 45 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 46 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.059 0 0
1 47 GLN QB 30 no 85.0 100.0 0.009 0.009 0.000 7 0 no 0.000 0 0
1 47 GLN QE 75 no 95.0 100.0 0.313 0.313 0.000 2 0 no 0.000 0 0
1 47 GLN QG 48 no 25.0 99.9 0.029 0.029 0.000 5 0 no 0.026 0 0
1 48 VAL QG 4 no 100.0 99.3 0.694 0.699 0.005 14 3 no 0.109 0 0
1 49 LYS QB 33 no 55.0 100.0 0.004 0.004 0.000 7 1 no 0.000 0 0
1 49 LYS QD 60 no 65.0 100.0 0.803 0.804 0.000 4 1 no 0.040 0 0
1 49 LYS QE 85 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.025 0 0
1 49 LYS QG 62 no 100.0 100.0 0.538 0.538 0.000 4 2 no 0.051 0 0
1 50 VAL QG 32 no 10.0 100.0 0.050 0.050 0.000 7 1 no 0.000 0 0
1 51 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 52 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 29 no 100.0 100.0 0.057 0.057 0.000 7 0 no 0.000 0 0
1 55 GLU QB 40 no 15.0 90.0 0.007 0.008 0.001 6 0 no 0.076 0 0
1 55 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 72 no 5.0 97.8 0.001 0.001 0.000 2 0 no 0.022 0 0
1 58 LYS QB 71 no 30.0 39.8 0.000 0.000 0.000 2 0 no 0.039 0 0
1 58 LYS QE 84 no 40.0 100.0 0.102 0.102 0.000 1 0 no 0.000 0 0
1 59 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 CYS QB 28 no 15.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 61 LYS QB 17 no 20.0 94.8 0.017 0.018 0.001 10 3 no 0.054 0 0
1 61 LYS QD 83 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 LYS QE 82 no 15.0 100.0 0.029 0.029 0.000 1 0 no 0.000 0 0
1 61 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 ILE QG 64 no 85.0 100.0 0.418 0.418 0.000 3 0 no 0.023 0 0
1 63 VAL QG 10 no 100.0 100.0 0.496 0.496 0.000 11 0 no 0.000 0 0
1 65 GLY QA 47 no 100.0 100.0 0.161 0.161 0.000 5 0 no 0.000 0 0
1 66 GLN QB 39 no 100.0 100.0 0.422 0.422 0.000 6 0 no 0.000 0 0
1 66 GLN QG 63 no 100.0 100.0 0.248 0.248 0.000 3 0 no 0.000 0 0
1 68 VAL QG 21 no 70.0 86.4 0.015 0.017 0.002 8 0 no 0.131 0 0
1 69 SER QB 26 no 45.0 100.0 0.101 0.101 0.000 8 2 no 0.003 0 0
1 70 PHE QB 3 no 60.0 94.4 0.053 0.056 0.003 15 3 no 0.097 0 0
1 72 GLY QA 46 no 100.0 92.8 0.091 0.098 0.007 5 0 no 0.094 0 0
1 73 HIS QB 5 no 100.0 100.0 0.401 0.401 0.000 13 0 no 0.047 0 0
1 74 SER QB 38 no 95.0 100.0 0.142 0.142 0.000 6 0 no 0.000 0 0
1 75 VAL QG 13 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.102 0 0
1 76 GLN QB 7 no 100.0 99.9 0.370 0.370 0.001 12 0 no 0.074 0 0
1 76 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 VAL QG 36 no 50.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 11:09:44 PM GMT (wattos1)