NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433553 |
2jv2   |
15465 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jv2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 2.670
_Stereo_assign_list.Total_e_high_states 83.654
_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 12 MET QB 59 no 100.0 99.5 0.255 0.256 0.001 1 0 no 0.067 0 0
1 13 SER QB 7 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.057 0 0
1 15 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QB 21 no 100.0 100.0 0.624 0.624 0.000 5 0 no 0.014 0 0
1 17 LEU QB 5 no 100.0 100.0 2.483 2.484 0.000 10 1 no 0.033 0 0
1 17 LEU QD 37 no 86.4 98.4 0.060 0.060 0.001 3 0 no 0.419 0 0
1 18 LYS QB 22 no 100.0 100.0 2.332 2.332 0.000 5 2 no 0.015 0 0
1 20 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 28 no 100.0 100.0 0.468 0.468 0.000 4 2 no 0.000 0 0
1 21 PRO QD 10 no 100.0 100.0 2.004 2.005 0.001 8 0 no 0.042 0 0
1 23 VAL QG 58 no 40.9 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 25 LEU QB 14 no 100.0 100.0 0.129 0.129 0.000 7 2 no 0.000 0 0
1 25 LEU QD 20 no 100.0 100.0 2.998 2.998 0.000 6 2 no 0.000 0 0
1 26 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 PRO QB 50 no 100.0 100.0 0.225 0.225 0.000 2 0 no 0.000 0 0
1 28 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 PHE QB 6 no 100.0 95.7 0.076 0.079 0.003 10 6 no 0.188 0 0
1 29 PHE QD 12 no 100.0 100.0 26.589 26.590 0.000 8 2 no 0.033 0 0
1 29 PHE QE 27 no 100.0 100.0 9.334 9.334 0.000 4 1 no 0.000 0 0
1 32 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ILE QG 29 no 100.0 99.0 0.099 0.100 0.001 4 4 no 0.052 0 0
1 35 ILE QG 25 no 77.3 100.0 0.028 0.028 0.000 4 0 no 0.000 0 0
1 36 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 GLN QB 47 yes 100.0 89.1 1.490 1.673 0.183 2 0 no 0.564 0 4
1 38 GLN QE 26 yes 100.0 81.0 0.948 1.171 0.223 4 1 no 0.881 0 8
1 39 GLY QA 13 no 100.0 99.9 0.176 0.177 0.000 7 1 no 0.020 0 0
1 40 LYS QB 24 no 100.0 100.0 0.678 0.678 0.000 4 0 no 0.000 0 0
1 42 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 17 no 100.0 100.0 0.296 0.297 0.000 6 0 no 0.017 0 0
1 46 ASP QB 11 no 100.0 100.0 1.516 1.516 0.001 8 2 no 0.041 0 0
1 47 VAL QG 34 no 100.0 100.0 0.630 0.630 0.000 3 0 no 0.000 0 0
1 48 ILE QG 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.035 0 0
1 49 GLY QA 9 no 100.0 100.0 1.921 1.921 0.000 8 0 no 0.000 0 0
1 50 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 42 no 100.0 0.0 0.000 0.047 0.047 2 0 no 0.458 0 0
1 54 GLY QA 23 no 100.0 93.4 0.149 0.159 0.010 4 0 no 0.113 0 0
1 56 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 VAL QG 4 no 100.0 95.4 3.087 3.235 0.147 10 1 no 0.503 0 1
1 58 LYS QB 19 no 100.0 100.0 0.216 0.216 0.000 6 2 no 0.000 0 0
1 59 PHE QB 3 no 100.0 82.9 1.745 2.105 0.361 11 1 yes 0.682 0 16
1 59 PHE QD 61 no 72.7 63.2 0.093 0.147 0.054 1 1 no 0.503 0 1
1 59 PHE QE 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 VAL QG 1 no 100.0 84.0 2.436 2.899 0.462 14 2 yes 0.705 0 22
1 62 VAL QG 18 no 100.0 100.0 1.356 1.356 0.000 6 2 no 0.000 0 0
1 65 TYR QB 8 no 100.0 100.0 0.576 0.576 0.000 8 0 no 0.000 0 0
1 66 PRO QB 41 no 100.0 100.0 0.223 0.223 0.000 2 0 no 0.000 0 0
1 67 SER QB 33 no 100.0 100.0 0.094 0.094 0.000 3 0 no 0.014 0 0
1 68 PRO QB 32 no 50.0 100.0 0.153 0.153 0.000 3 0 no 0.000 0 0
1 69 LEU QB 15 no 100.0 99.7 0.453 0.454 0.001 6 0 no 0.046 0 0
1 69 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 ARG QB 38 no 100.0 99.8 0.061 0.061 0.000 3 1 no 0.020 0 0
1 71 VAL QG 2 no 100.0 90.7 11.440 12.611 1.171 12 1 no 0.344 0 0
1 72 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 72 GLU QG 39 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 79 LEU QB 31 no 100.0 100.0 0.148 0.148 0.000 3 0 no 0.000 0 0
1 79 LEU QD 53 no 100.0 100.0 1.134 1.134 0.000 2 2 no 0.000 0 0
1 80 VAL QG 30 no 100.0 100.0 2.245 2.245 0.000 3 0 no 0.000 0 0
stop_
save_
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