NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607157 |
5jto   |
30083 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jto
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 50.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 96.147
_Stereo_assign_list.Total_e_high_states 320.187
_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 31 VAL QG 4 no 100.0 70.4 5.321 7.563 2.241 10 2 yes 4.695 5 9
1 40 VAL QG 18 no 70.0 55.9 2.414 4.320 1.906 8 5 yes 1.690 1 7
1 42 LEU QD 46 no 90.0 60.1 5.204 8.658 3.454 5 3 yes 2.692 9 11
1 44 LEU QD 31 no 70.0 33.4 1.924 5.762 3.837 7 5 yes 3.728 20 39
1 51 LEU QD 78 no 90.0 100.0 0.078 0.078 0.000 2 1 no 0.000 0 0
1 55 VAL QG 25 no 100.0 100.0 1.056 1.056 0.000 7 1 no 0.000 0 0
1 58 VAL QG 26 no 100.0 97.3 8.709 8.948 0.239 7 3 yes 1.536 2 4
1 59 VAL QG 40 no 100.0 100.0 1.481 1.481 0.000 5 0 no 0.000 0 0
1 60 LEU QD 29 no 100.0 85.9 4.333 5.047 0.714 7 4 yes 2.376 3 10
1 62 VAL QG 38 no 100.0 83.1 1.948 2.346 0.397 6 4 no 0.654 0 4
1 64 VAL QG 8 no 100.0 95.9 4.724 4.926 0.201 9 6 no 0.847 0 7
1 68 LEU QD 35 no 100.0 91.6 6.084 6.643 0.559 6 2 yes 1.000 0 18
1 75 LEU QD 74 no 100.0 100.0 4.135 4.135 0.000 2 0 no 0.044 0 0
1 78 VAL QG 13 no 100.0 99.4 6.568 6.611 0.042 8 0 no 0.292 0 0
1 98 LEU QD 72 no 85.0 80.9 3.070 3.793 0.723 3 2 yes 1.533 5 9
1 118 VAL QG 15 no 100.0 100.0 1.463 1.463 0.000 8 1 no 0.009 0 0
1 126 LEU QD 3 no 100.0 97.8 1.752 1.791 0.040 11 8 no 0.509 0 1
1 128 LEU QD 17 no 75.0 36.6 1.208 3.298 2.090 8 5 yes 2.648 11 18
1 131 VAL QG 60 no 50.0 35.9 1.904 5.311 3.406 4 1 yes 2.259 10 18
1 136 LEU QD 81 yes 75.0 72.9 3.480 4.776 1.296 1 1 no 0.182 0 0
1 141 LEU QD 80 no 55.0 98.9 0.099 0.100 0.001 1 0 no 0.149 0 0
2 31 VAL QG 33 no 100.0 89.3 3.322 3.719 0.397 6 1 yes 1.806 2 7
2 40 VAL QG 71 no 55.0 73.1 0.211 0.288 0.078 3 1 no 0.112 0 0
2 42 LEU QD 66 no 55.0 44.8 0.849 1.895 1.046 4 3 yes 2.136 1 3
2 44 LEU QD 42 no 35.0 0.2 0.006 3.228 3.222 5 2 yes 2.480 23 37
2 51 LEU QD 77 no 100.0 92.4 0.128 0.138 0.010 2 1 no 0.272 0 0
2 55 VAL QG 5 no 100.0 100.0 1.852 1.852 0.000 9 1 no 0.000 0 0
2 58 VAL QG 59 no 100.0 99.6 1.444 1.451 0.006 4 1 no 0.207 0 0
2 59 VAL QG 52 no 100.0 100.0 1.217 1.217 0.000 4 0 no 0.000 0 0
2 60 LEU QD 45 no 55.0 6.7 0.151 2.247 2.096 5 3 yes 2.125 12 18
2 62 VAL QG 44 no 100.0 96.9 4.132 4.265 0.133 5 3 no 0.681 0 6
2 64 VAL QG 62 no 100.0 99.8 1.196 1.198 0.003 4 2 no 0.000 0 0
2 68 LEU QD 32 no 95.0 66.1 4.280 6.477 2.197 6 1 yes 2.859 11 18
2 75 LEU QD 79 no 100.0 100.0 4.307 4.307 0.000 1 0 no 0.032 0 0
2 78 VAL QG 12 no 100.0 100.0 9.854 9.854 0.000 8 0 no 0.004 0 0
2 98 LEU QD 58 no 55.0 34.1 0.689 2.017 1.328 4 1 yes 2.761 9 17
2 118 VAL QG 24 yes 90.0 30.2 0.818 2.709 1.891 7 0 yes 1.668 15 35
2 126 LEU QD 70 no 70.0 22.2 0.268 1.208 0.940 3 1 yes 1.751 12 16
2 128 LEU QD 37 yes 90.0 86.5 1.857 2.146 0.289 6 4 yes 1.474 2 3
2 131 VAL QG 57 no 100.0 99.8 1.596 1.598 0.003 4 1 no 0.072 0 0
2 136 LEU QD 67 no 45.0 19.8 1.845 9.328 7.483 3 0 yes 3.903 29 42
3 31 VAL QG 23 no 75.0 13.3 1.469 11.041 9.572 7 0 yes 5.817 17 26
3 40 VAL QG 69 no 80.0 65.6 0.485 0.740 0.255 3 1 no 0.945 0 7
3 42 LEU QD 9 no 75.0 46.4 3.161 6.819 3.658 9 8 yes 3.062 17 21
3 44 LEU QD 28 no 90.0 62.5 7.089 11.345 4.256 7 4 yes 2.365 20 26
3 51 LEU QD 56 no 100.0 100.0 0.066 0.066 0.000 4 1 no 0.000 0 0
3 55 VAL QG 14 no 100.0 100.0 1.394 1.394 0.000 8 1 no 0.000 0 0
3 58 VAL QG 7 no 100.0 87.2 12.645 14.498 1.853 9 4 yes 2.313 16 22
3 59 VAL QG 22 no 100.0 96.2 5.594 5.815 0.221 7 0 no 0.762 0 6
3 60 LEU QD 68 no 80.0 56.3 2.863 5.081 2.218 3 1 yes 2.507 10 23
3 62 VAL QG 30 no 95.0 87.4 1.565 1.791 0.226 7 5 no 0.426 0 0
3 64 VAL QG 36 no 100.0 96.4 6.176 6.406 0.229 6 4 yes 1.127 1 5
3 68 LEU QD 51 no 50.0 47.2 0.924 1.956 1.032 4 0 yes 2.896 5 11
3 75 LEU QD 11 no 100.0 100.0 3.066 3.066 0.000 8 0 no 0.002 0 0
3 78 VAL QG 21 no 100.0 99.8 4.815 4.825 0.010 7 0 no 0.212 0 0
3 98 LEU QD 65 no 55.0 34.7 0.394 1.137 0.742 4 3 yes 1.696 5 11
3 118 VAL QG 20 no 40.0 2.8 0.068 2.418 2.350 7 0 yes 1.732 13 40
3 126 LEU QD 55 no 35.0 26.5 0.568 2.147 1.579 4 1 yes 2.194 14 21
3 128 LEU QD 2 no 90.0 63.4 2.491 3.926 1.435 11 8 yes 1.995 10 17
3 131 VAL QG 54 no 80.0 91.0 7.006 7.701 0.695 4 1 yes 2.487 4 6
4 31 VAL QG 1 no 85.0 52.5 6.366 12.126 5.761 11 3 yes 4.485 25 36
4 40 VAL QG 76 no 60.0 71.5 0.439 0.614 0.175 2 1 no 0.058 0 0
4 42 LEU QD 48 no 35.0 3.5 0.055 1.596 1.541 5 4 yes 3.266 2 6
4 44 LEU QD 53 no 70.0 48.4 1.552 3.210 1.657 4 1 yes 2.213 7 18
4 51 LEU QD 75 no 30.0 100.0 0.006 0.006 0.000 2 1 no 0.000 0 0
4 55 VAL QG 41 no 100.0 100.0 0.266 0.266 0.000 5 1 no 0.000 0 0
4 58 VAL QG 27 no 100.0 79.0 4.306 5.452 1.146 7 4 yes 1.535 8 22
4 59 VAL QG 50 no 100.0 100.0 1.563 1.563 0.000 4 0 no 0.000 0 0
4 60 LEU QD 34 no 90.0 70.3 2.585 3.676 1.090 6 2 yes 2.647 6 11
4 62 VAL QG 43 no 100.0 100.0 1.500 1.501 0.000 5 3 no 0.000 0 0
4 64 VAL QG 16 no 100.0 98.9 3.230 3.266 0.037 8 4 no 0.568 0 2
4 68 LEU QD 6 no 70.0 26.8 3.136 11.708 8.571 9 3 yes 2.955 33 48
4 75 LEU QD 49 no 100.0 100.0 9.092 9.095 0.003 4 0 no 0.129 0 0
4 78 VAL QG 10 no 100.0 100.0 6.296 6.296 0.000 8 0 no 0.073 0 0
4 98 LEU QD 64 no 65.0 45.9 1.275 2.780 1.505 4 3 yes 3.289 12 21
4 118 VAL QG 19 no 100.0 98.6 5.295 5.369 0.074 7 0 no 0.583 0 3
4 126 LEU QD 47 no 55.0 28.2 0.331 1.174 0.843 5 4 yes 2.018 6 13
4 128 LEU QD 39 no 100.0 67.5 2.131 3.157 1.026 6 5 yes 2.104 4 11
4 131 VAL QG 63 no 100.0 97.5 4.555 4.671 0.116 4 3 no 0.704 0 2
4 136 LEU QD 61 no 75.0 100.0 0.656 0.656 0.000 4 2 no 0.000 0 0
4 141 LEU QD 73 no 95.0 100.0 0.586 0.586 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 5:30:40 AM GMT (wattos1)