NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576815 |
2ru7   |
11489 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 50.0
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 8033.113
_Stereo_assign_list.Total_e_high_states 8949.905
_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 G Q2 2 no 100.0 3.3 13.401 409.107 395.707 26 5 yes 7.271 125 129
1 1 G Q5' 24 yes 100.0 15.1 23.297 154.751 131.454 15 0 yes 7.268 65 75
1 2 G Q2 38 no 100.0 23.5 10.704 45.605 34.902 4 0 yes 5.024 20 20
1 2 G Q5' 14 no 60.0 0.6 1.940 323.963 322.023 20 3 yes 7.440 89 99
1 3 A Q5' 12 yes 100.0 17.0 65.194 384.473 319.279 21 4 yes 7.660 89 103
1 3 A Q6 26 no 100.0 17.2 24.655 143.372 118.717 15 5 yes 5.003 62 73
1 4 G Q2 4 yes 100.0 14.7 52.261 355.158 302.897 24 2 yes 6.357 118 120
1 4 G Q5' 16 no 100.0 4.4 15.463 349.686 334.223 18 2 yes 10.887 72 89
1 5 G Q2 30 no 80.0 2.0 2.845 144.860 142.015 12 0 yes 6.396 60 60
1 5 G Q5' 18 no 60.0 0.1 0.487 352.350 351.863 18 4 yes 8.096 75 89
1 6 A Q5' 34 no 100.0 36.6 28.754 78.502 49.748 7 1 yes 5.573 29 33
1 7 G Q2 8 yes 100.0 7.8 29.174 371.971 342.797 24 5 yes 5.868 115 120
1 7 G Q5' 28 no 100.0 5.1 4.984 97.502 92.518 14 0 yes 4.531 55 66
1 8 G Q2 40 yes 100.0 4.0 2.026 50.739 48.713 3 0 yes 5.564 15 15
1 8 G Q5' 6 yes 100.0 16.6 47.070 283.860 236.790 24 3 yes 7.063 108 120
1 9 A Q5' 22 yes 100.0 28.1 66.192 235.847 169.655 16 1 yes 5.970 66 80
1 9 A Q6 10 yes 100.0 0.5 1.259 244.797 243.538 23 7 yes 5.623 90 115
1 11 G Q2 37 no 100.0 25.0 6.976 27.872 20.896 4 0 yes 3.898 20 20
1 11 G Q5' 20 no 100.0 11.6 26.291 226.940 200.649 17 1 yes 6.999 68 85
1 12 A Q5' 32 yes 100.0 14.3 37.184 259.695 222.511 11 1 yes 9.002 52 53
2 1 G Q2 1 no 100.0 3.9 15.979 409.540 393.561 26 5 yes 6.819 125 129
2 1 G Q5' 23 yes 100.0 13.8 20.995 152.396 131.401 15 0 yes 7.575 66 73
2 2 G Q2 36 no 100.0 24.9 10.845 43.571 32.726 4 0 yes 4.306 20 20
2 2 G Q5' 13 yes 100.0 1.5 5.629 369.881 364.252 20 3 yes 8.959 92 100
2 3 A Q5' 11 yes 100.0 18.7 70.806 378.496 307.690 21 4 yes 7.254 87 103
2 3 A Q6 25 no 100.0 17.0 23.485 137.762 114.277 15 5 yes 4.708 62 73
2 4 G Q2 3 yes 100.0 15.2 53.305 350.112 296.808 24 2 yes 6.165 115 119
2 4 G Q5' 15 no 100.0 5.0 14.989 301.645 286.656 18 2 yes 11.029 67 89
2 5 G Q2 29 no 100.0 3.2 4.819 150.716 145.896 12 0 yes 6.475 60 60
2 5 G Q5' 17 yes 80.0 0.8 2.529 335.557 333.028 18 4 yes 7.727 79 87
2 6 A Q5' 33 no 100.0 33.4 28.611 85.593 56.982 7 1 yes 6.162 29 31
2 7 G Q2 7 yes 100.0 8.0 28.981 362.224 333.243 24 5 yes 5.993 115 120
2 7 G Q5' 27 no 100.0 5.8 6.268 108.488 102.219 14 0 yes 4.551 55 67
2 8 G Q2 39 yes 100.0 5.4 2.661 49.724 47.063 3 0 yes 5.510 15 15
2 8 G Q5' 5 yes 100.0 14.8 41.627 280.913 239.286 24 3 yes 6.888 107 118
2 9 A Q5' 21 yes 100.0 29.5 60.587 205.271 144.684 16 1 yes 5.828 66 80
2 9 A Q6 9 yes 100.0 0.7 1.586 237.151 235.565 23 7 yes 5.530 90 115
2 11 G Q2 35 no 100.0 29.2 8.119 27.759 19.640 4 0 yes 3.361 20 20
2 11 G Q5' 19 no 100.0 12.5 24.782 197.537 172.756 17 1 yes 6.840 68 85
2 12 A Q5' 31 yes 100.0 13.4 30.037 224.521 194.483 11 1 yes 8.511 51 52
stop_
save_
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