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 |
|
|
386714 |
1lv9   |
5383 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 30.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 29.894
_Stereo_assign_list.Total_e_high_states 148.273
_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 7 VAL QG 10 no 70.0 45.4 1.649 3.637 1.987 19 7 yes 2.433 3 5
1 8 ARG QG 31 no 70.0 86.7 0.049 0.056 0.007 10 2 no 0.195 0 0
1 9 CYS QB 37 no 50.0 11.7 0.114 0.972 0.858 8 1 yes 1.582 1 6
1 11 CYS QB 24 yes 80.0 81.7 1.031 1.263 0.232 12 2 no 0.922 0 4
1 15 SER QB 11 yes 80.0 22.3 0.616 2.757 2.141 18 6 yes 1.146 1 5
1 16 ASN QB 15 no 80.0 81.6 1.485 1.819 0.334 16 8 yes 1.518 1 2
1 17 GLN QB 21 yes 100.0 99.1 3.625 3.657 0.032 13 4 no 0.448 0 0
1 17 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 PRO QB 33 yes 100.0 67.4 0.269 0.399 0.130 10 4 no 0.363 0 0
1 18 PRO QD 13 yes 100.0 6.1 0.227 3.741 3.515 17 12 no 0.367 0 0
1 18 PRO QG 27 yes 100.0 99.5 0.489 0.492 0.002 12 8 no 0.363 0 0
1 19 VAL QG 18 yes 90.0 86.3 3.676 4.260 0.584 15 6 no 0.953 0 6
1 20 ASN QB 9 yes 80.0 45.4 0.235 0.517 0.282 19 6 yes 1.440 1 2
1 20 ASN QD 20 no 90.0 99.8 1.297 1.299 0.002 14 8 no 0.075 0 0
1 21 PRO QB 44 no 100.0 98.3 4.503 4.579 0.076 5 3 no 0.167 0 0
1 21 PRO QD 25 no 50.0 23.5 0.152 0.647 0.495 12 5 yes 0.874 0 10
1 21 PRO QG 54 no 100.0 33.7 0.076 0.225 0.149 2 2 no 0.148 0 0
1 23 SER QB 59 no 20.0 67.3 0.000 0.000 0.000 1 1 no 0.162 0 0
1 24 LEU QB 46 yes 100.0 99.9 2.391 2.392 0.001 4 2 no 0.119 0 0
1 25 GLU QB 43 no 100.0 98.1 5.023 5.123 0.099 5 2 no 0.997 0 1
1 26 LYS QB 40 no 90.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 26 LYS QG 42 yes 90.0 95.2 2.365 2.484 0.120 5 2 no 0.997 0 1
1 28 GLU QB 23 no 60.0 18.9 0.052 0.273 0.222 12 2 no 0.594 0 3
1 28 GLU QG 29 no 60.0 28.5 0.716 2.513 1.798 11 4 yes 1.164 5 11
1 29 ILE QG 52 no 10.0 31.8 0.004 0.013 0.009 2 1 no 0.000 0 0
1 30 ILE QG 7 no 80.0 48.8 1.634 3.347 1.714 20 7 yes 1.574 6 11
1 31 PRO QD 22 no 100.0 99.8 3.558 3.565 0.007 12 2 no 0.133 0 0
1 34 GLN QB 39 no 50.0 89.1 0.203 0.227 0.025 7 0 no 0.369 0 0
1 34 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 PHE QB 14 no 60.0 32.2 0.623 1.935 1.312 16 2 yes 1.232 1 3
1 36 CYS QB 17 no 80.0 54.6 0.701 1.282 0.582 15 3 yes 1.290 4 6
1 37 PRO QD 5 no 70.0 70.7 0.337 0.476 0.139 21 6 yes 1.006 1 7
1 39 VAL QG 50 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 3 no 100.0 98.6 4.236 4.295 0.059 22 4 no 0.506 0 1
1 41 ILE QG 53 no 20.0 43.6 0.137 0.313 0.177 2 2 no 0.000 0 0
1 42 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 MET QB 16 yes 100.0 97.0 1.306 1.346 0.040 15 2 no 0.305 0 0
1 45 MET QG 45 no 50.0 41.6 0.597 1.434 0.837 4 1 yes 1.713 5 5
1 47 LYS QB 12 no 30.0 17.2 0.103 0.600 0.497 17 6 yes 0.827 0 8
1 47 LYS QG 26 yes 90.0 68.9 0.910 1.322 0.411 12 8 yes 1.240 1 1
1 48 LYS QB 47 no 80.0 87.7 0.897 1.023 0.126 3 1 no 0.792 0 2
1 48 LYS QG 41 no 40.0 5.7 0.060 1.054 0.995 6 3 yes 0.953 0 12
1 49 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QB 48 no 90.0 97.6 2.452 2.512 0.061 3 2 no 0.000 0 0
1 52 ARG QB 19 no 100.0 91.7 2.268 2.474 0.206 14 4 no 0.625 0 3
1 53 CYS QB 36 yes 90.0 96.8 0.924 0.954 0.030 8 1 no 0.544 0 1
1 54 LEU QB 38 yes 100.0 99.7 2.477 2.483 0.007 8 2 no 0.256 0 0
1 56 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 PRO QG 8 no 100.0 59.1 4.200 7.112 2.912 19 6 no 0.448 0 0
1 57 GLU QB 30 yes 100.0 100.0 0.249 0.249 0.000 10 2 no 0.000 0 0
1 57 GLU QG 32 no 60.0 61.5 2.693 4.382 1.689 10 3 yes 1.271 7 8
1 58 SER QB 1 no 70.0 54.2 0.924 1.706 0.782 28 10 yes 1.429 2 21
1 59 LYS QB 28 no 40.0 10.8 0.027 0.247 0.221 11 4 no 0.606 0 4
1 61 ILE QG 4 no 100.0 73.6 1.487 2.020 0.533 21 6 no 0.051 0 0
1 64 LEU QB 55 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.019 0 0
1 64 LEU QD 6 no 100.0 97.3 50.927 52.356 1.429 20 6 no 0.509 0 2
1 65 LEU QD 34 no 50.0 12.7 0.032 0.249 0.218 9 2 no 0.827 0 2
1 66 LYS QB 35 no 90.0 98.3 0.105 0.106 0.002 8 0 no 0.078 0 0
1 68 VAL QG 2 no 70.0 70.2 4.270 6.079 1.809 23 2 yes 2.252 21 44
stop_
save_
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