NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628921 |
5xv9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 23.5
_Stereo_assign_list.Deassign_count 68
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2422.024
_Stereo_assign_list.Total_e_high_states 3053.554
_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 2 SER QB 41 no 75.0 3.1 0.616 19.691 19.075 8 0 yes 3.802 64 80
1 3 LYS QB 31 no 50.0 0.8 0.301 37.411 37.110 12 2 yes 4.479 90 111
1 3 LYS QG 30 no 85.0 5.7 1.577 27.828 26.251 12 2 yes 4.834 110 118
1 4 GLY QA 13 no 100.0 19.8 12.385 62.464 50.079 18 2 yes 3.990 127 180
1 5 ILE QG 18 no 100.0 9.5 5.525 58.199 52.674 16 0 yes 4.301 120 140
1 6 VAL QG 1 yes 100.0 19.2 44.050 229.411 185.361 54 16 yes 5.175 481 529
1 7 LYS QB 16 no 100.0 42.2 18.103 42.855 24.751 18 4 yes 3.199 86 180
1 8 TRP QB 47 no 100.0 11.9 4.795 40.446 35.651 6 0 yes 4.906 60 60
1 9 PHE QB 12 no 100.0 11.7 13.340 114.134 100.794 20 8 yes 4.226 179 200
1 10 ASN QB 35 yes 100.0 11.8 2.673 22.726 20.053 10 0 yes 2.942 80 100
1 10 ASN QD 58 no 100.0 54.7 13.877 25.370 11.493 4 4 yes 4.814 37 37
1 11 SER QB 56 no 20.0 5.1 0.602 11.878 11.277 4 2 yes 2.492 40 40
1 12 ASP QB 46 no 85.0 15.4 2.357 15.295 12.938 6 0 yes 3.559 41 60
1 13 LYS QB 36 yes 100.0 27.6 2.751 9.977 7.226 10 2 yes 1.905 60 100
1 13 LYS QD 66 no 70.0 27.0 1.654 6.136 4.482 2 2 yes 4.454 17 17
1 13 LYS QG 32 no 85.0 13.5 5.288 39.064 33.776 12 4 yes 3.855 86 120
1 14 GLY QA 28 no 100.0 5.6 1.684 30.065 28.382 14 4 yes 2.950 139 140
1 15 PHE QB 20 no 100.0 29.8 18.562 62.329 43.767 16 2 yes 3.780 139 160
1 17 PHE QB 7 no 100.0 6.7 4.459 66.319 61.861 22 4 yes 4.685 162 215
1 18 ILE QG 15 no 100.0 21.0 11.069 52.696 41.627 18 4 yes 4.975 100 141
1 20 PRO QB 11 no 100.0 7.7 2.658 34.557 31.899 20 6 yes 3.974 113 180
1 20 PRO QD 4 no 100.0 32.8 31.029 94.494 63.465 26 4 yes 4.176 200 224
1 20 PRO QG 27 no 100.0 14.3 7.450 52.047 44.597 14 2 yes 3.941 120 120
1 21 GLU QB 65 no 20.0 6.1 0.282 4.607 4.325 2 0 yes 2.388 16 20
1 21 GLU QG 54 no 100.0 30.6 11.772 38.497 26.725 4 0 yes 5.120 40 40
1 22 ASP QB 34 no 80.0 10.9 1.456 13.397 11.941 10 0 yes 2.839 79 100
1 23 GLY QA 64 yes 100.0 20.1 0.505 2.513 2.008 2 0 yes 1.461 20 20
1 24 SER QB 40 yes 75.0 34.2 6.416 18.757 12.342 8 0 yes 4.183 48 78
1 25 LYS QB 63 yes 90.0 52.8 2.299 4.359 2.059 2 0 yes 2.190 9 20
1 27 LEU QB 25 no 100.0 60.8 24.934 41.031 16.097 14 0 yes 2.907 91 123
1 28 PHE QB 26 no 100.0 30.4 16.179 53.202 37.023 14 2 yes 3.431 133 140
1 29 VAL QG 2 no 100.0 49.0 107.852 220.221 112.369 30 8 yes 5.381 267 300
1 30 HIS QB 14 yes 100.0 30.2 12.321 40.743 28.422 18 4 yes 3.303 144 171
1 31 HIS QB 21 no 100.0 12.5 10.405 83.093 72.688 16 6 yes 5.972 140 160
1 33 GLU QB 39 no 100.0 23.8 6.600 27.723 21.123 10 4 yes 3.262 89 100
1 33 GLU QG 38 no 55.0 4.1 1.154 28.083 26.929 10 4 yes 4.159 65 80
1 36 SER QB 67 no 60.0 8.1 1.652 20.275 18.623 1 0 yes 6.912 20 20
1 40 TYR QB 53 no 100.0 0.2 0.077 34.775 34.698 4 0 yes 4.358 40 40
1 43 LEU QB 17 yes 100.0 47.4 29.167 61.559 32.392 18 10 yes 2.994 148 160
1 43 LEU QD 10 no 90.0 12.4 12.519 100.957 88.438 20 6 yes 5.660 188 197
1 45 ASP QB 52 no 35.0 2.8 0.187 6.720 6.534 4 0 yes 2.645 30 40
1 46 GLY QA 29 no 100.0 15.6 7.785 50.056 42.271 12 0 yes 3.607 120 120
1 47 GLN QB 9 no 100.0 12.7 5.469 42.923 37.454 20 4 yes 3.638 101 178
1 47 GLN QE 24 no 100.0 14.1 11.134 79.228 68.093 14 0 yes 4.842 140 140
1 47 GLN QG 3 no 100.0 9.4 10.019 106.143 96.124 30 12 yes 3.741 280 300
1 49 VAL QG 6 no 100.0 47.9 63.251 132.038 68.787 24 6 yes 4.597 195 216
1 50 GLU QB 19 no 55.0 2.3 0.781 34.181 33.400 16 2 yes 3.683 133 158
1 51 TYR QB 5 no 95.0 2.2 1.596 72.210 70.614 24 4 yes 5.141 163 219
1 52 GLU QB 8 no 65.0 7.2 5.712 79.298 73.586 22 16 yes 4.877 181 220
1 52 GLU QG 57 no 0.0 0.0 0.000 1.894 1.894 4 4 yes 0.610 0 34
1 53 VAL QG 33 no 75.0 15.5 11.368 73.182 61.814 11 5 yes 8.893 101 112
1 54 GLY QA 62 yes 100.0 59.2 0.785 1.324 0.540 2 0 yes 0.846 0 20
1 55 GLN QB 45 yes 85.0 7.7 0.456 5.961 5.505 6 0 yes 2.342 29 57
1 55 GLN QE 68 no 85.0 22.8 7.969 34.940 26.971 1 1 yes 6.065 19 20
1 56 GLY QA 61 yes 75.0 51.8 0.463 0.893 0.430 2 0 yes 0.889 0 16
1 57 GLN QB 51 yes 100.0 39.7 1.465 3.687 2.222 4 0 yes 1.224 20 40
1 57 GLN QG 44 no 100.0 29.5 14.452 49.036 34.584 6 0 yes 4.405 42 60
1 58 LYS QB 50 yes 80.0 24.8 1.342 5.402 4.060 4 0 yes 2.679 20 38
1 58 LYS QD 60 no 45.0 13.5 0.045 0.334 0.289 2 0 yes 0.624 0 20
1 60 PRO QB 42 yes 100.0 30.3 5.445 17.989 12.544 8 4 yes 2.985 50 67
1 60 PRO QG 59 yes 75.0 7.0 1.517 21.637 20.119 2 0 yes 5.015 20 21
1 61 CYS QB 23 no 80.0 4.9 3.302 67.504 64.202 14 0 yes 4.832 122 134
1 63 ASN QB 48 no 60.0 2.7 0.848 30.927 30.079 6 4 yes 3.276 44 49
1 63 ASN QD 43 no 75.0 0.0 0.000 37.412 37.412 8 8 yes 3.724 76 80
1 64 LYS QB 49 no 100.0 15.0 3.684 24.629 20.945 4 0 yes 3.849 40 40
1 65 VAL QG 37 no 70.0 1.3 0.326 24.982 24.656 10 4 yes 3.995 80 91
1 66 VAL QG 55 yes 80.0 51.5 12.702 24.678 11.976 4 2 yes 4.626 38 38
1 68 VAL QG 22 no 80.0 9.4 7.036 75.164 68.129 15 0 yes 6.970 120 140
stop_
save_
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