NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645877 |
6t2g   |
34441 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6t2g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 12.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 19.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 16.560
_Stereo_assign_list.Total_e_high_states 60.446
_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 DA Q2' 8 no 100.0 91.7 0.739 0.806 0.067 9 3 no 0.309 0 0
1 1 DA Q5' 23 no 100.0 94.2 3.204 3.402 0.198 7 2 no 0.433 0 0
1 2 DG Q2' 15 yes 100.0 30.3 0.257 0.845 0.589 8 0 yes 0.750 0 10
1 2 DG Q5' 18 no 100.0 77.4 4.436 5.728 1.292 8 2 yes 1.274 9 10
1 3 DG Q2' 16 yes 100.0 99.1 0.244 0.246 0.002 8 1 no 0.111 0 0
1 3 DG Q5' 54 no 100.0 81.8 0.046 0.057 0.010 2 0 no 0.215 0 0
1 4 DG Q2' 14 no 100.0 63.6 0.615 0.966 0.351 8 0 yes 0.734 0 7
1 5 DC Q2' 5 no 70.0 36.0 0.185 0.514 0.329 9 1 no 0.645 0 4
1 5 DC Q5' 53 no 70.0 98.4 0.187 0.190 0.003 2 0 no 0.128 0 0
1 6 DG Q2' 4 no 100.0 81.9 1.175 1.435 0.260 9 0 no 0.745 0 2
1 6 DG Q5' 21 no 90.0 52.4 0.022 0.042 0.020 7 1 no 0.219 0 0
1 7 DG Q2' 1 no 80.0 39.4 1.497 3.795 2.298 14 2 yes 1.773 8 20
1 7 DG Q5' 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DT Q2' 30 no 100.0 54.3 0.084 0.154 0.071 5 0 no 0.427 0 0
1 9 DG Q2' 20 no 70.0 40.5 0.824 2.036 1.212 7 1 yes 1.568 9 10
1 9 DG Q5' 28 no 100.0 98.7 0.738 0.748 0.010 6 3 no 0.208 0 0
1 10 DT Q2' 13 yes 100.0 75.0 0.241 0.322 0.080 8 0 no 0.409 0 0
1 10 DT Q5' 51 no 70.0 96.8 0.042 0.043 0.001 2 0 no 0.107 0 0
1 11 DG Q2' 12 no 60.0 7.6 0.045 0.601 0.556 8 0 yes 0.824 0 11
1 11 DG Q5' 57 no 80.0 98.7 0.244 0.247 0.003 1 0 no 0.129 0 0
1 12 DG Q2' 27 no 100.0 45.4 0.363 0.800 0.437 6 1 yes 0.670 0 10
1 12 DG Q5' 50 no 100.0 98.7 0.778 0.788 0.010 2 0 no 0.183 0 0
1 13 DG Q2' 32 no 90.0 3.3 0.034 1.025 0.991 5 1 yes 0.885 0 18
1 13 DG Q5' 6 no 100.0 94.2 4.460 4.732 0.272 9 2 no 0.592 0 1
1 14 DA Q2' 49 no 100.0 97.7 0.749 0.766 0.017 2 0 no 0.208 0 0
1 14 DA Q5' 43 no 60.0 89.4 0.027 0.030 0.003 3 0 no 0.156 0 0
1 15 DA Q2' 26 no 90.0 3.5 0.112 3.185 3.073 6 0 yes 1.389 20 20
1 15 DA Q5' 39 no 70.0 94.5 0.288 0.305 0.017 4 0 no 0.298 0 0
1 16 DG Q2' 42 no 90.0 81.8 0.042 0.051 0.009 3 0 no 0.318 0 0
1 16 DG Q5' 29 no 90.0 94.6 0.224 0.237 0.013 5 0 no 0.240 0 0
1 17 DA Q2' 48 no 100.0 99.5 1.378 1.385 0.007 2 0 no 0.258 0 0
1 17 DA Q5' 41 no 80.0 83.5 0.233 0.279 0.046 4 1 no 0.296 0 0
1 18 DG Q2' 40 no 60.0 74.8 0.266 0.355 0.090 4 1 no 0.410 0 0
1 18 DG Q5' 56 no 40.0 100.0 0.013 0.013 0.000 2 1 no 0.000 0 0
1 19 DG Q2' 38 no 90.0 84.6 0.035 0.041 0.006 4 0 no 0.283 0 0
1 19 DG Q5' 37 no 100.0 97.5 2.006 2.058 0.051 4 0 no 0.357 0 0
1 20 DG Q2' 47 no 100.0 99.9 0.543 0.544 0.001 3 1 no 0.059 0 0
1 20 DG Q5' 46 no 90.0 93.5 0.827 0.885 0.058 3 1 no 0.480 0 0
1 21 DA Q2' 45 no 100.0 93.6 0.412 0.440 0.028 3 1 no 0.308 0 0
1 21 DA Q5' 3 no 100.0 94.1 1.788 1.899 0.111 11 7 no 0.366 0 0
1 22 DA Q2' 19 no 70.0 13.3 0.012 0.087 0.076 8 4 no 0.349 0 0
1 23 DG Q2' 31 no 80.0 97.1 0.896 0.923 0.027 5 1 no 0.231 0 0
1 24 DA Q2' 36 no 100.0 99.6 0.827 0.831 0.004 4 0 no 0.191 0 0
1 24 DA Q5' 34 no 100.0 98.0 2.025 2.065 0.041 5 2 no 0.295 0 0
1 25 DT Q2' 2 no 80.0 64.4 0.336 0.521 0.185 13 4 no 0.396 0 0
1 25 DT Q5' 33 no 70.0 87.0 0.226 0.260 0.034 5 2 no 0.242 0 0
1 26 DG Q2' 11 yes 100.0 88.2 0.102 0.115 0.014 8 0 no 0.178 0 0
1 27 DG Q2' 10 no 100.0 93.4 2.715 2.909 0.193 8 0 no 0.466 0 0
1 28 DG Q2' 9 yes 100.0 30.4 1.144 3.761 2.616 8 0 yes 1.591 10 20
1 29 DG Q2' 25 no 100.0 42.8 0.031 0.071 0.041 6 0 no 0.302 0 0
1 29 DG Q5' 44 no 100.0 97.8 1.398 1.430 0.032 3 1 no 0.261 0 0
1 30 DA Q2' 22 no 70.0 30.7 0.206 0.671 0.465 7 2 yes 1.025 1 7
1 30 DA Q5' 7 no 100.0 97.1 2.543 2.619 0.076 9 3 no 0.366 0 0
1 31 DG Q2' 24 yes 100.0 76.7 0.143 0.187 0.043 6 0 no 0.377 0 0
1 31 DG Q5' 55 no 90.0 39.0 0.014 0.035 0.021 2 1 no 0.311 0 0
1 32 DG Q2' 17 yes 100.0 94.0 0.241 0.256 0.015 8 2 no 0.230 0 0
1 32 DG Q5' 35 no 100.0 95.1 1.625 1.709 0.083 5 3 no 0.319 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 6:14:40 AM GMT (wattos1)