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 |
|
|
555753 |
2lto   |
18490 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lto
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 36.9
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 76.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2815.030
_Stereo_assign_list.Total_e_high_states 3682.151
_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 4 TRP QB 37 no 100.0 73.4 1.880 2.561 0.681 12 3 no 0.000 0 0
1 5 LYS QG 55 no 50.0 9.9 10.899 109.909 99.010 7 3 yes 7.331 85 98
1 6 PRO QB 13 no 100.0 64.8 3.434 5.301 1.867 18 5 yes 1.125 1 32
1 7 GLY QA 29 yes 100.0 23.6 7.164 30.292 23.129 14 7 yes 3.589 62 80
1 9 GLU QG 51 yes 80.0 33.4 9.764 29.193 19.430 8 2 yes 5.376 50 69
1 10 CYS QB 9 yes 100.0 28.2 30.451 108.083 77.633 25 4 yes 5.386 89 100
1 11 PHE QB 43 no 100.0 100.0 1.581 1.581 0.000 10 0 no 0.000 0 0
1 11 PHE QD 53 yes 100.0 58.6 13.602 23.221 9.619 7 1 yes 3.274 40 43
1 11 PHE QE 10 yes 100.0 30.5 105.223 344.994 239.771 23 2 yes 7.932 240 280
1 13 LEU QB 6 yes 100.0 17.0 13.788 80.985 67.197 36 7 yes 5.319 106 131
1 13 LEU QD 4 no 100.0 42.3 50.605 119.562 68.957 42 10 yes 5.725 137 252
1 14 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 TYR QD 50 no 100.0 70.7 30.194 42.726 12.531 8 1 yes 2.953 63 87
1 14 TYR QE 36 no 100.0 48.3 4.464 9.235 4.771 12 3 yes 2.121 19 20
1 15 TRP QB 52 no 65.0 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0
1 16 GLU QB 16 no 100.0 16.6 34.749 209.912 175.163 17 0 yes 14.806 20 20
1 16 GLU QG 60 no 70.0 23.5 1.219 5.194 3.975 6 2 yes 2.636 28 31
1 17 ASP QB 45 no 100.0 100.0 0.307 0.307 0.000 10 3 no 0.000 0 0
1 18 ASN QB 34 no 50.0 100.0 0.001 0.001 0.000 12 1 no 0.000 0 0
1 18 ASN QD 38 no 100.0 17.6 7.705 43.776 36.072 12 6 yes 4.729 94 103
1 19 LYS QB 41 no 100.0 100.0 1.795 1.795 0.000 11 2 no 0.000 0 0
1 19 LYS QD 42 yes 85.0 4.6 1.639 35.719 34.080 11 9 yes 3.060 79 95
1 19 LYS QE 61 no 40.0 0.4 0.062 14.758 14.696 5 3 yes 3.267 35 44
1 19 LYS QG 23 yes 100.0 10.7 22.490 209.658 187.168 15 6 yes 8.557 189 206
1 20 PHE QB 39 no 100.0 100.0 0.078 0.078 0.000 11 0 no 0.000 0 0
1 20 PHE QD 63 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 20 PHE QE 11 no 60.0 10.7 10.375 97.182 86.806 23 10 yes 6.188 192 203
1 21 TYR QB 48 no 85.0 100.0 0.030 0.030 0.000 9 0 no 0.000 0 0
1 21 TYR QD 31 no 70.0 28.2 32.642 115.755 83.113 13 5 yes 5.828 227 246
1 21 TYR QE 28 no 70.0 32.1 12.009 37.464 25.455 14 7 yes 3.671 94 123
1 22 ARG QD 20 no 45.0 1.5 4.142 279.758 275.616 17 5 yes 9.591 176 190
1 24 GLU QG 21 no 100.0 32.3 24.210 74.870 50.661 16 7 yes 6.317 80 100
1 25 VAL QG 1 yes 100.0 19.5 25.145 128.800 103.655 104 31 yes 4.543 319 447
1 26 GLU QG 24 yes 100.0 14.9 9.838 66.098 56.260 15 11 yes 2.894 116 162
1 28 LEU QB 19 no 90.0 20.7 1.910 9.218 7.307 17 5 yes 3.609 35 41
1 28 LEU QD 18 no 55.0 5.5 2.162 39.621 37.459 17 4 yes 6.213 102 114
1 33 MET QG 58 no 45.0 87.9 1.221 1.388 0.168 6 1 no 0.756 0 1
1 36 VAL QG 3 yes 100.0 52.2 47.698 91.451 43.753 65 22 yes 6.156 175 268
1 37 VAL QG 2 yes 95.0 6.7 6.751 100.534 93.783 87 28 yes 5.017 283 347
1 38 LYS QB 17 no 100.0 100.0 0.419 0.419 0.000 17 2 no 0.000 0 0
1 38 LYS QD 8 no 100.0 32.5 10.953 33.663 22.710 26 11 yes 3.534 48 68
1 38 LYS QE 15 no 100.0 21.0 15.099 71.789 56.690 18 9 yes 6.500 30 36
1 38 LYS QG 7 no 65.0 2.3 1.814 78.270 76.456 29 17 yes 3.732 158 182
1 39 PHE QD 65 yes 90.0 48.5 9.590 19.792 10.203 1 0 yes 5.000 20 20
1 39 PHE QE 26 yes 90.0 30.3 86.963 287.468 200.505 14 1 yes 11.155 176 204
1 40 ILE QG 5 no 65.0 6.3 1.835 29.038 27.203 36 3 yes 3.998 52 56
1 42 TYR QD 62 yes 90.0 50.3 7.395 14.711 7.316 4 1 yes 2.723 33 63
1 42 TYR QE 64 yes 95.0 49.3 4.633 9.394 4.761 3 0 yes 2.253 29 40
1 43 GLY QA 14 yes 100.0 23.0 4.492 19.528 15.036 18 8 yes 3.781 38 41
1 45 TYR QB 59 no 100.0 0.0 0.000 1.110 1.110 6 2 no 0.000 0 0
1 45 TYR QD 49 yes 100.0 99.9 10.154 10.162 0.008 9 4 no 0.000 0 0
1 45 TYR QE 47 yes 100.0 74.1 16.903 22.802 5.899 10 5 yes 2.883 19 24
1 46 GLU QG 32 yes 100.0 31.6 74.868 236.756 161.888 13 6 yes 7.295 154 163
1 47 GLU QG 54 no 70.0 19.6 5.349 27.263 21.914 7 2 yes 5.517 40 40
1 48 VAL QG 12 no 100.0 42.8 24.856 58.020 33.163 21 5 yes 4.864 68 140
1 49 LEU QB 30 no 70.0 26.6 0.337 1.270 0.933 13 4 yes 1.358 1 5
1 49 LEU QD 44 no 65.0 26.3 1.710 6.495 4.784 10 2 yes 2.827 29 40
1 50 LEU QB 40 yes 100.0 59.9 26.107 43.596 17.490 11 2 yes 3.380 56 60
1 50 LEU QD 22 yes 100.0 41.5 16.396 39.495 23.099 15 4 yes 3.169 86 102
1 51 SER QB 46 yes 75.0 19.0 7.952 41.770 33.818 10 4 yes 3.795 76 88
1 52 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 52 ASN QD 35 no 10.0 0.0 0.000 30.934 30.934 12 2 yes 4.431 58 88
1 54 LYS QG 27 no 70.0 3.3 3.674 111.372 107.697 14 3 yes 6.051 205 219
1 55 PRO QB 25 no 95.0 22.1 3.206 14.510 11.304 14 1 yes 3.648 55 75
1 57 LEU QD 57 yes 95.0 78.4 1.183 1.509 0.326 6 1 yes 1.189 2 8
stop_
save_
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