NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403325 |
1wjl   |
10061 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.397
_Stereo_assign_list.Total_e_high_states 247.284
_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 GLY QA 66 no 100.0 100.0 1.460 1.460 0.000 9 3 no 0.015 0 0
1 9 SER QB 65 no 70.0 70.3 1.286 1.829 0.543 9 2 no 0.951 0 14
1 10 TYR QB 89 no 100.0 99.7 0.547 0.548 0.001 3 0 no 0.061 0 0
1 11 SER QB 68 no 75.0 68.9 0.150 0.218 0.068 8 0 no 0.447 0 0
1 14 LEU QD 13 no 100.0 97.2 13.527 13.924 0.396 20 9 no 0.024 0 0
1 16 GLY QA 56 no 55.0 100.0 0.008 0.008 0.000 10 0 no 0.000 0 0
1 17 PRO QB 92 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 17 PRO QG 94 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.150 0 0
1 19 PRO QB 88 no 100.0 99.8 2.524 2.529 0.005 3 0 no 0.103 0 0
1 20 TRP QB 41 yes 100.0 100.0 0.929 0.929 0.000 13 3 no 0.024 0 0
1 21 GLY QA 93 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 PHE QB 17 no 100.0 100.0 1.533 1.533 0.000 18 5 no 0.025 0 0
1 23 ARG QB 43 no 100.0 100.0 0.081 0.081 0.000 13 4 no 0.000 0 0
1 24 LEU QB 49 no 100.0 100.0 3.064 3.064 0.000 12 5 no 0.029 0 0
1 24 LEU QD 10 no 100.0 100.0 19.940 19.940 0.000 22 9 no 0.006 0 0
1 25 GLN QE 80 no 75.0 89.4 0.165 0.185 0.020 6 0 no 0.455 0 0
1 26 GLY QA 55 no 85.0 80.8 0.163 0.202 0.039 11 6 no 0.245 0 0
1 27 GLY QA 21 no 100.0 100.0 2.506 2.506 0.000 17 6 no 0.021 0 0
1 28 LYS QB 33 no 100.0 100.0 0.061 0.061 0.000 14 1 no 0.021 0 0
1 28 LYS QD 91 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.109 0 0
1 28 LYS QG 51 no 25.0 79.8 0.040 0.051 0.010 11 0 no 0.539 0 2
1 29 ASP QB 67 no 95.0 91.7 0.227 0.248 0.021 8 0 no 0.607 0 1
1 30 PHE QB 42 no 100.0 100.0 1.384 1.384 0.000 13 4 no 0.025 0 0
1 31 ASN QB 85 no 95.0 90.8 0.001 0.001 0.000 4 1 no 0.069 0 0
1 31 ASN QD 95 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.065 0 0
1 32 MET QB 32 yes 100.0 99.3 0.968 0.974 0.006 15 10 no 0.096 0 0
1 32 MET QG 40 no 80.0 59.7 0.035 0.059 0.024 14 8 no 0.245 0 0
1 33 PRO QB 61 no 100.0 99.8 0.545 0.546 0.001 10 3 no 0.045 0 0
1 33 PRO QD 39 no 100.0 97.9 0.622 0.636 0.013 14 8 no 0.126 0 0
1 33 PRO QG 60 no 100.0 97.6 0.701 0.718 0.017 10 3 no 0.146 0 0
1 34 LEU QB 8 no 100.0 99.9 1.269 1.270 0.001 23 7 no 0.051 0 0
1 34 LEU QD 6 no 100.0 100.0 8.468 8.470 0.001 24 3 no 0.105 0 0
1 36 ILE QG 44 yes 100.0 99.8 1.750 1.753 0.003 13 5 no 0.102 0 0
1 37 SER QB 11 no 100.0 100.0 1.032 1.032 0.000 20 6 no 0.020 0 0
1 38 ARG QB 72 no 100.0 100.0 0.658 0.658 0.000 7 1 no 0.012 0 0
1 38 ARG QG 79 no 70.0 77.7 0.047 0.061 0.014 6 0 no 0.373 0 0
1 39 ILE QG 19 no 100.0 100.0 1.752 1.752 0.000 17 3 no 0.016 0 0
1 41 PRO QB 87 no 100.0 99.8 0.085 0.085 0.000 3 0 no 0.557 0 3
1 41 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PRO QG 86 no 100.0 100.0 0.066 0.066 0.000 3 0 no 0.000 0 0
1 42 GLY QA 84 no 100.0 100.0 0.096 0.096 0.000 4 0 no 0.624 0 3
1 43 SER QB 14 no 100.0 100.0 3.129 3.129 0.000 19 1 no 0.023 0 0
1 44 LYS QB 31 no 100.0 99.9 1.371 1.372 0.001 15 6 no 0.131 0 0
1 44 LYS QD 82 no 35.0 95.1 0.017 0.017 0.001 5 3 no 0.131 0 0
1 44 LYS QE 83 no 55.0 46.2 0.263 0.568 0.306 5 4 yes 1.004 2 8
1 44 LYS QG 74 no 75.0 93.0 0.044 0.047 0.003 7 2 no 0.147 0 0
1 47 GLN QB 59 yes 100.0 97.8 0.503 0.515 0.011 10 3 no 0.435 0 0
1 47 GLN QE 90 no 100.0 100.0 0.914 0.914 0.000 3 1 no 0.006 0 0
1 47 GLN QG 53 no 75.0 92.2 0.041 0.045 0.003 11 1 no 0.098 0 0
1 48 SER QB 37 no 95.0 81.1 1.527 1.882 0.355 14 5 no 0.134 0 0
1 49 GLN QB 64 yes 100.0 99.0 0.170 0.172 0.002 9 0 no 0.101 0 0
1 49 GLN QG 70 no 80.0 8.9 0.000 0.004 0.004 7 0 no 0.203 0 0
1 50 LEU QB 29 no 45.0 48.0 0.647 1.349 0.702 15 3 yes 1.249 11 28
1 50 LEU QD 20 no 100.0 100.0 4.072 4.074 0.002 17 6 no 0.134 0 0
1 51 SER QB 63 yes 95.0 91.6 1.390 1.517 0.127 9 0 yes 1.028 2 3
1 52 GLN QE 75 no 100.0 100.0 1.894 1.894 0.000 7 3 no 0.000 0 0
1 52 GLN QG 28 yes 100.0 100.0 1.168 1.169 0.000 15 3 no 0.017 0 0
1 53 GLY QA 73 no 100.0 99.8 1.842 1.845 0.003 7 2 no 0.092 0 0
1 54 ASP QB 5 no 100.0 99.6 4.538 4.555 0.017 30 12 no 0.153 0 0
1 55 LEU QB 48 no 100.0 100.0 4.591 4.592 0.002 12 5 no 0.067 0 0
1 55 LEU QD 16 no 55.0 17.3 0.607 3.514 2.907 19 9 yes 2.035 19 37
1 56 VAL QG 3 no 100.0 99.6 55.528 55.745 0.217 36 8 no 0.065 0 0
1 57 VAL QG 2 no 100.0 100.0 12.852 12.855 0.003 37 15 no 0.074 0 0
1 59 ILE QG 71 yes 100.0 100.0 0.391 0.391 0.000 7 1 no 0.000 0 0
1 60 ASP QB 58 no 75.0 13.4 0.234 1.741 1.507 10 3 no 0.330 0 0
1 61 GLY QA 81 no 100.0 7.5 0.087 1.162 1.075 5 2 no 0.454 0 0
1 62 VAL QG 26 no 45.0 50.1 4.109 8.198 4.088 16 6 yes 1.652 29 83
1 63 ASN QB 36 no 75.0 9.5 0.078 0.824 0.746 14 4 no 0.312 0 0
1 63 ASN QD 62 no 100.0 100.0 0.368 0.368 0.000 10 4 no 0.013 0 0
1 69 HIS QB 35 no 100.0 100.0 1.436 1.436 0.000 14 2 no 0.033 0 0
1 70 LEU QD 12 no 85.0 95.8 9.057 9.450 0.393 20 9 yes 1.499 4 7
1 71 GLU QB 27 no 100.0 100.0 1.173 1.173 0.000 15 0 no 0.029 0 0
1 71 GLU QG 34 no 100.0 94.6 2.088 2.208 0.119 14 2 no 0.025 0 0
1 73 GLN QB 25 no 100.0 94.6 2.258 2.387 0.129 16 5 no 0.034 0 0
1 73 GLN QE 54 no 65.0 100.0 0.077 0.077 0.000 11 6 no 0.003 0 0
1 73 GLN QG 30 no 100.0 83.9 0.587 0.700 0.113 15 5 no 0.043 0 0
1 74 ASN QB 24 no 100.0 100.0 2.225 2.225 0.000 16 5 no 0.000 0 0
1 74 ASN QD 38 no 100.0 100.0 0.397 0.397 0.000 14 7 no 0.000 0 0
1 75 LYS QD 50 no 90.0 89.8 0.615 0.686 0.070 11 0 no 0.693 0 4
1 76 ILE QG 18 no 100.0 100.0 2.522 2.522 0.000 17 3 no 0.038 0 0
1 77 LYS QG 69 no 70.0 56.8 0.044 0.078 0.034 7 0 no 0.609 0 4
1 78 SER QB 77 no 90.0 4.9 0.001 0.022 0.021 6 0 no 0.308 0 0
1 82 ASN QB 47 yes 95.0 99.9 0.229 0.229 0.000 12 2 no 0.067 0 0
1 82 ASN QD 57 no 100.0 100.0 0.700 0.700 0.000 10 2 no 0.000 0 0
1 83 LEU QB 46 no 100.0 100.0 0.590 0.590 0.000 12 2 no 0.000 0 0
1 83 LEU QD 4 no 100.0 100.0 4.906 4.906 0.000 31 9 no 0.000 0 0
1 84 SER QB 52 no 55.0 72.4 0.011 0.015 0.004 11 1 no 0.171 0 0
1 85 LEU QB 22 no 100.0 99.8 2.102 2.105 0.004 17 7 no 0.071 0 0
1 85 LEU QD 9 no 100.0 100.0 8.574 8.574 0.000 22 8 no 0.028 0 0
1 87 LEU QB 7 no 100.0 100.0 1.516 1.516 0.000 23 7 no 0.040 0 0
1 87 LEU QD 1 no 100.0 100.0 15.264 15.268 0.004 37 9 no 0.072 0 0
1 88 GLN QB 45 no 100.0 84.3 1.279 1.516 0.237 13 9 no 0.951 0 6
1 88 GLN QE 76 no 100.0 99.5 0.358 0.360 0.002 7 6 no 0.020 0 0
1 88 GLN QG 15 no 100.0 100.0 2.939 2.939 0.000 19 5 no 0.024 0 0
1 89 LYS QB 23 no 100.0 100.0 1.870 1.870 0.000 16 3 no 0.014 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 4:58:25 AM GMT (wattos1)