NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599957 |
2n3v   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 302.879
_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 12 LEU QD 72 no 100.0 100.0 7.008 7.008 0.000 14 2 no 0.011 0 0
1 24 VAL QG 43 no 100.0 99.7 0.577 0.579 0.002 24 10 no 0.056 0 0
1 25 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.006 0 0
1 27 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.006 0 0
1 28 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 27 6 no 0.004 0 0
1 29 LEU QD 11 no 0.0 0.0 0.000 0.000 0.000 38 8 no 0.022 0 0
1 37 LEU QD 47 no 100.0 100.0 0.531 0.531 0.000 22 0 no 0.015 0 0
1 47 LEU QD 73 no 50.0 100.0 0.603 0.603 0.000 11 0 no 0.000 0 0
1 49 LEU QD 28 no 100.0 100.0 2.830 2.830 0.000 30 14 no 0.008 0 0
1 52 VAL QG 48 no 100.0 100.0 1.276 1.276 0.000 22 6 no 0.005 0 0
1 54 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 70 LEU QD 57 no 60.0 99.3 0.061 0.062 0.000 18 0 no 0.058 0 0
1 77 LEU QD 80 no 60.0 100.0 0.726 0.726 0.000 9 0 no 0.006 0 0
1 82 VAL QG 77 no 80.0 100.0 0.486 0.486 0.000 10 1 no 0.000 0 0
1 85 LEU QD 55 no 100.0 100.0 4.108 4.108 0.000 19 2 no 0.014 0 0
1 89 LEU QD 24 no 100.0 100.0 2.335 2.335 0.000 31 7 no 0.007 0 0
1 92 LEU QD 42 no 100.0 100.0 2.921 2.921 0.000 24 1 no 0.002 0 0
1 100 VAL QG 41 no 90.0 100.0 0.379 0.379 0.000 25 9 no 0.007 0 0
1 103 VAL QG 44 no 40.0 100.0 0.023 0.023 0.000 23 6 no 0.003 0 0
1 104 LEU QD 25 no 50.0 100.0 0.319 0.319 0.000 31 8 no 0.007 0 0
1 120 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 VAL QG 56 no 90.0 100.0 1.753 1.753 0.000 19 12 no 0.002 0 0
2 1 MET QB 52 no 30.0 100.0 0.269 0.270 0.000 20 17 no 0.016 0 0
2 2 GLN QE 89 no 40.0 100.0 0.020 0.020 0.000 5 3 no 0.005 0 0
2 4 PHE QB 50 no 100.0 100.0 1.256 1.256 0.000 20 0 no 0.015 0 0
2 5 VAL QG 4 no 100.0 100.0 39.761 39.761 0.000 67 29 no 0.026 0 0
2 8 LEU QD 76 no 90.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
2 17 VAL QG 2 no 100.0 100.0 49.861 49.861 0.000 95 35 no 0.016 0 0
2 18 GLU QB 69 no 100.0 100.0 0.224 0.224 0.000 14 0 no 0.012 0 0
2 19 PRO QB 54 no 100.0 100.0 0.223 0.223 0.000 19 1 no 0.000 0 0
2 20 SER QB 79 no 100.0 99.9 0.053 0.053 0.000 9 0 no 0.010 0 0
2 21 ASP QB 13 no 100.0 100.0 1.448 1.449 0.000 36 22 no 0.016 0 0
2 25 ASN QD 102 no 80.0 100.0 0.064 0.064 0.000 2 0 no 0.000 0 0
2 26 VAL QG 6 no 100.0 100.0 28.733 28.733 0.000 57 9 no 0.000 0 0
2 27 LYS QB 23 no 100.0 100.0 1.401 1.401 0.000 31 4 no 0.003 0 0
2 29 LYS QB 27 no 100.0 100.0 0.779 0.779 0.000 31 16 no 0.000 0 0
2 31 GLN QB 62 no 100.0 100.0 0.366 0.366 0.000 17 0 no 0.007 0 0
2 31 GLN QE 96 no 20.0 100.0 0.064 0.064 0.000 3 0 no 0.004 0 0
2 33 LYS QB 67 no 100.0 100.0 0.257 0.257 0.000 15 1 no 0.006 0 0
2 38 PRO QB 59 no 100.0 100.0 0.699 0.699 0.000 18 3 no 0.005 0 0
2 40 GLN QB 38 no 100.0 100.0 0.176 0.176 0.000 26 0 no 0.014 0 0
2 40 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 GLN QE 75 no 100.0 100.0 0.122 0.122 0.000 10 0 no 0.011 0 0
2 43 LEU QB 33 no 100.0 100.0 0.412 0.412 0.000 27 4 no 0.017 0 0
2 45 PHE QB 46 no 100.0 100.0 2.262 2.262 0.000 22 0 no 0.013 0 0
2 49 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 50 LEU QB 10 no 100.0 100.0 1.503 1.503 0.000 39 4 no 0.017 0 0
2 51 GLU QB 71 no 100.0 100.0 0.464 0.464 0.000 14 1 no 0.000 0 0
2 52 ASP QB 40 no 100.0 100.0 1.658 1.658 0.000 26 15 no 0.011 0 0
2 54 ARG QB 36 no 100.0 100.0 0.554 0.554 0.000 27 10 no 0.011 0 0
2 56 LEU QB 17 no 100.0 100.0 1.707 1.707 0.000 35 1 no 0.000 0 0
2 58 ASP QB 30 no 100.0 100.0 0.669 0.669 0.000 28 8 no 0.011 0 0
2 59 TYR QB 8 no 100.0 100.0 0.367 0.367 0.000 39 0 no 0.004 0 0
2 60 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 62 GLN QB 91 no 100.0 100.0 0.017 0.017 0.000 4 1 no 0.007 0 0
2 62 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 63 LYS QB 64 no 100.0 100.0 0.497 0.497 0.000 17 3 no 0.006 0 0
2 64 GLU QB 84 no 100.0 100.0 1.089 1.089 0.000 9 2 no 0.006 0 0
2 65 SER QB 21 no 100.0 100.0 1.600 1.600 0.000 33 0 no 0.005 0 0
2 68 HIS QB 82 no 100.0 100.0 0.186 0.186 0.000 9 1 no 0.007 0 0
2 69 LEU QB 19 no 100.0 100.0 1.062 1.062 0.000 35 5 no 0.009 0 0
2 70 VAL QG 16 no 100.0 100.0 1.461 1.461 0.000 35 1 no 0.016 0 0
3 1 MET QB 51 no 50.0 99.7 0.484 0.486 0.001 20 17 no 0.100 0 0
3 2 GLN QE 88 no 20.0 100.0 0.011 0.011 0.000 5 3 no 0.000 0 0
3 4 PHE QB 49 no 100.0 100.0 1.440 1.440 0.000 20 0 no 0.009 0 0
3 5 VAL QG 3 no 100.0 100.0 39.780 39.780 0.000 67 29 no 0.027 0 0
3 8 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.007 0 0
3 17 VAL QG 1 no 100.0 100.0 45.827 45.828 0.001 95 35 no 0.100 0 0
3 18 GLU QB 68 no 100.0 100.0 0.200 0.200 0.000 14 0 no 0.006 0 0
3 19 PRO QB 53 no 100.0 100.0 0.174 0.174 0.000 19 1 no 0.000 0 0
3 20 SER QB 78 no 80.0 93.2 0.045 0.048 0.003 9 0 no 0.177 0 0
3 21 ASP QB 12 no 100.0 100.0 1.364 1.364 0.000 36 22 no 0.022 0 0
3 25 ASN QD 100 no 80.0 100.0 0.035 0.035 0.000 2 0 no 0.001 0 0
3 26 VAL QG 5 no 100.0 100.0 27.845 27.845 0.000 57 9 no 0.000 0 0
3 27 LYS QB 22 no 100.0 100.0 1.392 1.392 0.000 31 4 no 0.008 0 0
3 29 LYS QB 26 no 100.0 100.0 0.679 0.679 0.000 31 16 no 0.000 0 0
3 31 GLN QB 61 no 100.0 100.0 0.543 0.543 0.000 17 0 no 0.005 0 0
3 31 GLN QE 94 no 10.0 99.6 0.000 0.000 0.000 3 0 no 0.004 0 0
3 33 LYS QB 66 no 100.0 100.0 0.250 0.250 0.000 15 1 no 0.005 0 0
3 38 PRO QB 58 no 100.0 100.0 0.403 0.403 0.000 18 3 no 0.003 0 0
3 40 GLN QB 37 no 100.0 100.0 0.363 0.363 0.000 26 0 no 0.007 0 0
3 40 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 41 GLN QE 74 no 100.0 100.0 0.109 0.109 0.000 10 0 no 0.006 0 0
3 43 LEU QB 32 no 100.0 100.0 0.399 0.399 0.000 27 4 no 0.009 0 0
3 45 PHE QB 45 no 100.0 100.0 2.038 2.038 0.000 22 0 no 0.013 0 0
3 49 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
3 50 LEU QB 9 no 100.0 100.0 1.504 1.504 0.000 39 4 no 0.009 0 0
3 51 GLU QB 70 no 100.0 100.0 0.339 0.339 0.000 14 1 no 0.005 0 0
3 52 ASP QB 39 no 100.0 100.0 1.607 1.607 0.000 26 15 no 0.016 0 0
3 54 ARG QB 35 no 100.0 100.0 0.607 0.607 0.000 27 10 no 0.006 0 0
3 56 LEU QB 15 no 100.0 100.0 2.137 2.137 0.000 35 1 no 0.007 0 0
3 58 ASP QB 29 no 100.0 100.0 0.704 0.704 0.000 28 8 no 0.006 0 0
3 59 TYR QB 7 no 100.0 100.0 0.233 0.233 0.000 39 0 no 0.003 0 0
3 60 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 62 GLN QB 90 no 100.0 100.0 0.013 0.013 0.000 4 1 no 0.006 0 0
3 62 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 63 LYS QB 63 no 100.0 100.0 0.468 0.468 0.000 17 3 no 0.003 0 0
3 64 GLU QB 83 no 100.0 100.0 1.029 1.029 0.000 9 2 no 0.004 0 0
3 65 SER QB 20 no 100.0 100.0 1.450 1.450 0.000 33 0 no 0.009 0 0
3 68 HIS QB 81 no 100.0 100.0 0.175 0.175 0.000 9 1 no 0.010 0 0
3 69 LEU QB 18 no 100.0 100.0 0.885 0.885 0.000 35 5 no 0.012 0 0
3 70 VAL QG 14 no 100.0 100.0 1.114 1.114 0.000 35 1 no 0.018 0 0
3 71 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.001 0 0
3 73 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 5:30:07 AM GMT (wattos1)