NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
473435 |
2i8f   |
7296 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i8f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 41.6
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 19.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 46.168
_Stereo_assign_list.Total_e_high_states 193.961
_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 1 GLN QG 61 yes 100.0 93.6 1.971 2.105 0.134 7 1 no 0.333 0 0
1 3 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LEU QB 43 yes 100.0 12.8 0.154 1.202 1.048 10 4 yes 0.550 0 1
1 6 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PHE QB 18 yes 100.0 42.3 0.234 0.552 0.318 17 3 yes 0.621 0 1
1 7 PHE QE 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 SER QB 54 no 100.0 100.0 0.024 0.024 0.000 8 1 no 0.154 0 0
1 10 LYS QB 34 no 100.0 67.2 2.684 3.993 1.309 13 8 no 0.347 0 0
1 10 LYS QD 30 yes 100.0 62.2 13.212 21.240 8.028 14 7 yes 1.082 1 1
1 11 PRO QB 63 no 100.0 46.3 0.104 0.225 0.121 7 3 no 0.347 0 0
1 11 PRO QD 50 yes 100.0 90.8 1.508 1.662 0.154 9 5 no 0.347 0 0
1 12 CYS QB 33 yes 100.0 100.0 1.091 1.091 0.000 13 3 no 0.000 0 0
1 15 CYS QB 68 no 100.0 100.0 0.026 0.026 0.000 5 1 no 0.000 0 0
1 17 SER QB 58 yes 100.0 91.3 9.067 9.935 0.868 8 5 no 0.499 0 0
1 18 VAL QG 32 yes 100.0 100.0 1.363 1.363 0.000 13 2 no 0.000 0 0
1 21 LYS QB 40 no 100.0 100.0 0.040 0.040 0.000 11 3 no 0.200 0 0
1 22 MET QB 19 yes 100.0 44.9 8.637 19.239 10.602 16 3 yes 0.813 0 3
1 23 VAL QG 60 yes 100.0 100.0 0.288 0.288 0.000 7 1 no 0.000 0 0
1 24 GLY QA 49 no 100.0 100.0 0.254 0.254 0.000 9 5 no 0.000 0 0
1 25 PRO QB 8 yes 100.0 72.8 8.221 11.289 3.068 22 8 yes 1.650 1 1
1 25 PRO QD 11 yes 100.0 100.0 0.505 0.505 0.000 20 17 no 0.000 0 0
1 25 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 27 LEU QB 16 no 100.0 81.9 1.349 1.647 0.298 18 7 yes 0.546 0 1
1 27 LEU QD 1 yes 100.0 100.0 4.562 4.562 0.000 40 10 no 0.000 0 0
1 28 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 LYS QE 53 yes 100.0 74.1 7.074 9.552 2.478 8 1 yes 1.574 1 1
1 30 VAL QG 3 yes 100.0 100.0 1.998 1.998 0.000 25 13 no 0.000 0 0
1 33 LYS QB 15 no 100.0 98.2 0.930 0.947 0.017 18 6 no 0.132 0 0
1 34 ASN QB 4 no 100.0 43.1 2.378 5.514 3.136 24 12 no 0.493 0 0
1 34 ASN QD 10 no 100.0 100.0 0.246 0.246 0.000 20 15 no 0.000 0 0
1 36 GLY QA 65 no 100.0 100.0 1.106 1.106 0.000 6 3 no 0.000 0 0
1 37 VAL QG 71 no 100.0 100.0 0.687 0.687 0.000 5 3 no 0.000 0 0
1 39 GLY QA 73 yes 100.0 100.0 0.563 0.563 0.000 4 0 no 0.000 0 0
1 44 LEU QB 36 yes 100.0 99.2 2.144 2.160 0.017 12 5 no 0.129 0 0
1 44 LEU QD 5 no 100.0 60.0 0.957 1.594 0.637 24 14 yes 0.798 0 1
1 46 LEU QB 27 yes 100.0 99.7 2.990 2.999 0.009 15 8 no 0.080 0 0
1 46 LEU QD 44 no 100.0 100.0 0.375 0.375 0.000 10 8 no 0.000 0 0
1 49 LYS QE 6 no 100.0 36.4 0.944 2.594 1.650 22 3 yes 0.906 0 3
1 50 ASN QB 38 no 100.0 86.0 0.568 0.660 0.092 12 8 no 0.303 0 0
1 50 ASN QD 28 no 100.0 100.0 0.092 0.092 0.000 15 10 no 0.303 0 0
1 51 GLY QA 20 yes 100.0 97.7 2.980 3.050 0.070 16 6 no 0.243 0 0
1 52 SER QB 13 no 100.0 74.8 2.385 3.189 0.804 19 10 yes 0.885 0 1
1 53 GLN QE 64 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 53 GLN QG 47 no 100.0 100.0 0.052 0.052 0.000 9 4 no 0.000 0 0
1 54 GLY QA 57 no 100.0 86.1 3.865 4.491 0.625 8 4 no 0.490 0 0
1 55 VAL QG 9 no 100.0 20.8 0.057 0.275 0.217 21 11 no 0.466 0 0
1 56 TRP QB 26 no 100.0 97.3 0.494 0.508 0.013 15 8 no 0.080 0 0
1 57 GLY QA 59 yes 100.0 61.6 0.385 0.625 0.240 8 6 no 0.490 0 0
1 58 PRO QD 24 yes 100.0 100.0 1.840 1.840 0.000 16 12 no 0.000 0 0
1 58 PRO QG 67 yes 100.0 100.0 0.495 0.495 0.000 6 5 no 0.000 0 0
1 59 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 60 PRO QB 56 no 100.0 95.8 4.736 4.943 0.207 8 4 no 0.391 0 0
1 60 PRO QD 31 yes 100.0 91.1 0.552 0.606 0.054 14 8 no 0.232 0 0
1 61 MET QB 22 no 100.0 95.4 0.196 0.205 0.009 16 7 no 0.000 0 0
1 61 MET QG 14 no 100.0 63.4 4.922 7.764 2.842 19 11 no 0.336 0 0
1 62 PRO QD 42 yes 100.0 94.4 2.561 2.714 0.153 11 6 no 0.391 0 0
1 63 PRO QB 46 no 100.0 15.8 0.019 0.118 0.099 9 4 no 0.343 0 0
1 63 PRO QD 66 no 100.0 96.9 0.088 0.091 0.003 6 4 no 0.053 0 0
1 63 PRO QG 48 no 100.0 99.2 1.739 1.752 0.013 9 5 no 0.103 0 0
1 64 ASN QB 41 no 100.0 45.6 0.143 0.313 0.170 11 4 no 0.188 0 0
1 64 ASN QD 21 no 100.0 67.0 1.907 2.846 0.939 16 7 yes 0.841 0 1
1 65 PRO QB 70 yes 100.0 63.7 0.422 0.663 0.241 5 3 no 0.223 0 0
1 65 PRO QG 51 yes 100.0 85.4 6.857 8.028 1.171 9 6 yes 1.025 1 1
1 66 VAL QG 7 no 100.0 100.0 2.352 2.352 0.000 22 8 no 0.000 0 0
1 69 GLU QG 55 yes 100.0 70.2 3.708 5.280 1.572 8 2 yes 0.921 0 2
1 72 LYS QB 45 no 100.0 93.9 6.025 6.416 0.392 9 3 yes 1.008 1 2
1 74 LEU QB 35 no 100.0 100.0 0.218 0.218 0.000 12 5 no 0.000 0 0
1 74 LEU QD 29 yes 100.0 50.1 0.102 0.203 0.101 14 5 no 0.318 0 0
1 76 GLU QB 69 yes 100.0 91.6 0.116 0.127 0.011 5 2 no 0.103 0 0
1 77 TRP QB 25 yes 100.0 99.9 1.563 1.564 0.002 15 3 no 0.042 0 0
1 78 VAL QG 12 no 100.0 82.2 6.468 7.871 1.403 19 8 no 0.000 0 0
1 79 LEU QB 39 no 100.0 99.3 3.738 3.763 0.025 11 3 no 0.157 0 0
1 79 LEU QD 17 yes 100.0 100.0 2.802 2.802 0.000 18 12 no 0.000 0 0
1 80 SER QB 52 no 100.0 100.0 0.079 0.079 0.000 8 1 no 0.000 0 0
1 81 LEU QB 37 yes 100.0 86.8 5.206 5.998 0.792 12 7 yes 0.819 0 1
1 81 LEU QD 2 no 100.0 73.4 0.018 0.025 0.007 35 5 no 0.000 0 0
1 82 LYS QB 72 no 100.0 97.5 0.359 0.368 0.009 4 0 no 0.096 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 9:23:01 PM GMT (wattos1)