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 |
|
|
624780 |
5o7j   |
26840 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o7j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.542
_Stereo_assign_list.Total_e_high_states 163.374
_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 27 GLN QE 26 no 100.0 95.5 10.604 11.099 0.495 4 1 no 0.727 0 11
1 27 GLN QG 13 no 100.0 93.6 5.381 5.752 0.371 10 0 yes 0.683 0 11
1 28 LEU QB 22 no 100.0 96.2 5.474 5.687 0.214 6 1 no 0.703 0 2
1 28 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLN QE 15 no 85.0 76.7 10.342 13.478 3.135 9 1 yes 2.053 18 45
1 38 GLN QE 12 no 100.0 77.6 5.120 6.598 1.479 11 1 yes 1.955 8 18
1 47 LEU QD 7 no 100.0 90.2 4.385 4.860 0.476 13 1 no 0.525 0 2
1 51 ASP QB 3 no 100.0 93.9 7.440 7.927 0.487 19 1 no 0.723 0 5
1 54 VAL QG 10 no 20.0 0.0 0.000 0.745 0.745 12 2 yes 0.926 0 23
1 55 LEU QD 1 no 100.0 98.5 26.539 26.933 0.393 37 4 no 0.752 0 8
1 56 ASN QB 6 no 100.0 70.9 1.298 1.830 0.532 14 2 no 0.726 0 13
1 56 ASN QD 14 no 100.0 60.5 1.564 2.584 1.020 10 4 yes 1.209 3 27
1 60 ASN QB 19 no 100.0 92.9 6.503 6.998 0.496 8 3 no 0.233 0 0
1 60 ASN QD 11 no 100.0 96.1 2.319 2.414 0.095 12 3 no 0.431 0 0
1 63 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 16 no 55.0 8.8 0.023 0.267 0.243 9 2 no 0.843 0 9
1 65 GLN QE 18 no 100.0 84.7 1.221 1.442 0.221 8 2 no 0.737 0 4
1 65 GLN QG 30 no 100.0 0.0 0.000 0.208 0.208 2 0 no 0.742 0 8
1 67 ASP QB 25 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.747 0 1
1 71 VAL QG 9 no 100.0 0.0 0.000 0.382 0.382 12 0 yes 0.743 0 15
1 73 PHE QB 5 no 100.0 89.8 2.174 2.422 0.247 15 3 no 0.633 0 5
1 74 LEU QD 4 no 100.0 99.8 23.569 23.623 0.054 15 2 no 0.399 0 0
1 81 LEU QD 21 no 100.0 0.0 0.000 0.127 0.127 6 0 no 0.602 0 1
1 83 HIS QB 8 no 100.0 92.3 5.641 6.110 0.469 12 0 no 0.768 0 13
1 113 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 121 SER QB 28 no 0.0 0.0 0.000 0.038 0.038 2 0 no 0.440 0 0
1 124 GLY QA 24 no 0.0 0.0 0.000 0.038 0.038 4 0 no 0.605 0 1
1 133 VAL QG 2 no 100.0 95.8 26.027 27.180 1.153 36 5 yes 0.967 0 22
1 135 GLY QA 23 no 100.0 92.5 3.278 3.544 0.267 6 3 no 0.674 0 8
1 136 TRP QB 20 no 100.0 89.5 0.929 1.038 0.109 7 1 no 0.493 0 0
1 137 VAL QG 17 no 100.0 0.0 0.000 0.020 0.020 8 0 no 0.372 0 0
1 141 LEU QD 27 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.132 0 0
stop_
save_
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