NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549529 |
2lvi   |
18571 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 5.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.958
_Stereo_assign_list.Total_e_high_states 322.659
_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 2 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 3 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 4 MET QB 33 no 100.0 99.0 1.680 1.698 0.017 11 2 no 0.024 0 0
1 4 MET QG 22 no 100.0 99.9 3.672 3.675 0.003 14 4 no 0.092 0 0
1 5 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 6 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ILE QG 31 no 100.0 98.8 3.495 3.538 0.043 11 1 no 0.149 0 0
1 8 PHE QB 9 no 100.0 58.1 6.258 10.768 4.510 20 7 no 0.265 0 0
1 8 PHE QD 10 no 100.0 100.0 29.909 29.909 0.000 20 10 no 0.024 0 0
1 8 PHE QE 48 no 100.0 100.0 44.833 44.834 0.000 8 3 no 0.045 0 0
1 9 LYS QB 42 no 100.0 100.0 0.549 0.549 0.000 9 1 no 0.000 0 0
1 9 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 9 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 ARG QB 21 no 100.0 44.1 1.256 2.849 1.593 14 3 no 0.084 0 0
1 10 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 10 ARG QG 45 no 100.0 99.8 0.597 0.598 0.001 8 0 no 0.078 0 0
1 11 PHE QB 12 no 100.0 89.8 3.778 4.205 0.427 19 3 no 0.102 0 0
1 11 PHE QD 46 yes 100.0 100.0 25.559 25.559 0.000 8 1 no 0.048 0 0
1 11 PHE QE 37 yes 100.0 100.0 11.549 11.551 0.002 10 4 no 0.064 0 0
1 12 ASP QB 6 no 100.0 100.0 0.469 0.469 0.000 21 7 no 0.025 0 0
1 14 ASN QB 80 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.333 0 0
1 14 ASN QD 79 no 100.0 99.2 0.690 0.696 0.006 4 2 no 0.333 0 0
1 17 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 13 no 100.0 85.2 0.498 0.585 0.087 19 8 yes 1.014 1 2
1 18 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 18 LYS QG 29 no 100.0 100.0 0.692 0.692 0.000 12 4 no 0.023 0 0
1 19 ILE QG 36 no 100.0 100.0 2.503 2.503 0.000 10 3 no 0.025 0 0
1 20 SER QB 59 no 100.0 0.0 0.000 0.353 0.353 6 2 no 0.041 0 0
1 21 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 21 LEU QD 4 no 100.0 99.8 4.001 4.009 0.008 23 8 no 0.163 0 0
1 23 GLU QB 40 no 100.0 100.0 2.484 2.485 0.001 9 0 no 0.080 0 0
1 23 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 24 LEU QD 1 no 100.0 100.0 4.730 4.730 0.000 32 7 no 0.000 0 0
1 26 ASP QB 30 no 100.0 99.1 0.352 0.355 0.003 11 0 no 0.068 0 0
1 28 LEU QB 8 no 100.0 99.6 9.244 9.278 0.034 20 6 no 0.175 0 0
1 28 LEU QD 3 no 100.0 100.0 6.863 6.863 0.000 28 9 no 0.000 0 0
1 29 ARG QB 96 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.127 0 0
1 29 ARG QD 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.106 0 0
1 29 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 31 LEU QB 52 no 100.0 100.0 1.258 1.258 0.000 7 2 no 0.000 0 0
1 31 LEU QD 15 no 100.0 100.0 0.904 0.904 0.000 18 1 no 0.000 0 0
1 32 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 33 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 39 VAL QG 2 no 100.0 100.0 10.644 10.644 0.000 30 5 no 0.000 0 0
1 40 GLN QB 24 no 100.0 100.0 4.613 4.614 0.001 13 3 no 0.068 0 0
1 40 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 GLN QG 17 no 100.0 98.9 2.506 2.533 0.027 16 0 no 0.259 0 0
1 41 ARG QB 65 no 100.0 100.0 0.521 0.521 0.000 5 1 no 0.011 0 0
1 41 ARG QD 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 41 ARG QG 41 no 100.0 100.0 2.979 2.980 0.001 9 1 no 0.061 0 0
1 42 MET QG 72 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.254 0 0
1 43 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QG 38 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.135 0 0
1 45 GLU QB 50 no 100.0 100.0 1.443 1.443 0.000 7 1 no 0.044 0 0
1 45 GLU QG 32 no 100.0 100.0 0.831 0.831 0.000 11 2 no 0.012 0 0
1 46 ILE QG 11 no 100.0 99.9 4.958 4.964 0.006 19 1 no 0.121 0 0
1 47 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 49 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 51 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 PHE QB 14 no 100.0 99.7 3.793 3.803 0.010 19 10 no 0.381 0 0
1 53 PHE QD 44 no 95.0 93.8 6.889 7.344 0.455 9 4 yes 2.004 2 5
1 53 PHE QE 51 no 95.0 93.8 12.588 13.414 0.826 7 2 yes 2.456 4 4
1 54 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 PHE QB 35 no 100.0 99.8 2.178 2.182 0.004 10 2 no 0.096 0 0
1 56 PHE QD 91 yes 100.0 100.0 2.072 2.072 0.000 2 0 no 0.000 0 0
1 56 PHE QE 62 yes 100.0 100.0 9.742 9.742 0.000 6 3 no 0.016 0 0
1 57 ASN QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 58 GLU QB 26 no 100.0 100.0 3.232 3.232 0.000 12 0 no 0.015 0 0
1 59 PHE QB 23 no 100.0 96.0 2.847 2.965 0.118 13 3 no 0.310 0 0
1 59 PHE QD 25 yes 95.0 94.6 10.075 10.644 0.570 13 4 yes 1.794 5 7
1 59 PHE QE 47 yes 95.0 95.3 4.569 4.792 0.223 8 3 yes 1.097 1 4
1 60 ILE QG 19 no 100.0 71.7 14.006 19.536 5.531 16 6 yes 1.399 2 2
1 61 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PHE QB 20 no 100.0 100.0 2.094 2.094 0.001 15 2 no 0.058 0 0
1 62 PHE QD 43 no 100.0 100.0 11.561 11.562 0.001 9 2 no 0.096 0 0
1 62 PHE QE 58 no 100.0 99.9 12.318 12.324 0.007 6 2 no 0.181 0 0
1 63 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QB 55 no 100.0 100.0 0.924 0.924 0.000 6 0 no 0.000 0 0
1 64 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 66 ASN QB 83 no 100.0 100.0 0.485 0.485 0.000 3 2 no 0.000 0 0
1 66 ASN QD 88 no 100.0 100.0 2.803 2.803 0.000 2 0 no 0.000 0 0
1 67 PRO QD 34 no 100.0 99.9 1.435 1.437 0.002 10 2 no 0.195 0 0
1 67 PRO QG 64 no 100.0 100.0 1.499 1.499 0.000 5 0 no 0.000 0 0
1 68 GLY QA 54 no 100.0 100.0 0.981 0.981 0.000 6 0 no 0.057 0 0
1 69 LEU QB 61 no 100.0 99.1 1.897 1.915 0.018 6 3 no 0.215 0 0
1 69 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 21 9 no 0.000 0 0
1 70 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QG 18 no 95.0 0.0 0.000 0.037 0.037 16 6 no 0.339 0 0
1 71 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 71 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 VAL QG 16 no 100.0 100.0 2.028 2.028 0.000 17 0 no 0.000 0 0
1 75 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QD 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 75 LYS QE 84 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.289 0 0
1 75 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 76 VAL QG 5 no 100.0 100.0 1.369 1.369 0.000 22 9 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 4:52:08 PM GMT (wattos1)