NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
369723 |
1bf0   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bf0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 29.7
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 28.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 32.551
_Stereo_assign_list.Total_e_high_states 160.340
_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 TRP QB 43 no 60.0 31.9 0.178 0.558 0.380 9 3 no 0.397 0 0
1 2 GLN QB 41 no 66.7 16.7 0.005 0.031 0.026 10 7 no 0.246 0 0
1 2 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 PRO QB 2 no 100.0 35.0 1.438 4.109 2.671 23 19 yes 1.054 1 1
1 3 PRO QD 32 no 66.7 31.9 0.034 0.107 0.073 12 10 no 0.461 0 0
1 3 PRO QG 11 no 60.0 88.4 0.397 0.449 0.052 18 4 yes 1.078 1 7
1 4 PRO QB 33 no 100.0 99.0 2.406 2.430 0.024 11 2 no 0.214 0 0
1 4 PRO QD 8 no 86.7 83.4 1.438 1.724 0.287 19 10 no 0.741 0 1
1 4 PRO QG 38 yes 86.7 44.3 0.410 0.927 0.516 11 10 no 0.859 0 2
1 5 TRP QB 51 yes 100.0 99.7 0.857 0.860 0.003 8 0 no 0.151 0 0
1 6 TYR QB 16 no 100.0 95.7 1.877 1.961 0.084 15 3 no 0.068 0 0
1 7 CYS QB 9 yes 100.0 96.5 1.785 1.850 0.065 19 11 no 0.786 0 1
1 8 LYS QB 37 no 53.3 25.3 0.134 0.528 0.394 11 6 yes 1.265 3 16
1 8 LYS QG 30 no 46.7 9.0 0.048 0.527 0.480 12 4 yes 1.221 3 8
1 9 GLU QG 40 no 73.3 69.2 3.905 5.647 1.742 10 6 yes 1.805 23 58
1 10 PRO QD 20 yes 100.0 77.0 2.179 2.830 0.651 15 13 yes 1.135 4 11
1 10 PRO QG 56 yes 100.0 94.5 0.239 0.253 0.014 8 5 no 0.343 0 0
1 11 VAL QG 5 no 93.3 96.4 7.526 7.808 0.282 19 3 yes 1.012 1 7
1 12 ARG QB 27 no 86.7 88.3 0.989 1.120 0.131 13 4 no 0.408 0 0
1 12 ARG QG 46 no 66.7 73.4 1.378 1.877 0.498 9 4 no 0.960 0 9
1 14 GLY QA 65 no 73.3 42.0 0.050 0.118 0.069 5 1 no 0.542 0 2
1 15 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 CYS QB 63 yes 86.7 60.2 0.229 0.380 0.151 6 1 yes 1.005 1 3
1 17 LYS QG 45 yes 80.0 91.2 1.339 1.468 0.129 9 4 no 0.407 0 0
1 18 LYS QG 23 no 53.3 55.8 0.544 0.975 0.431 14 8 yes 1.380 6 13
1 19 GLN QB 58 yes 86.7 79.7 2.498 3.134 0.636 7 3 no 0.384 0 0
1 19 GLN QE 72 no 93.3 98.9 0.904 0.913 0.010 3 3 no 0.378 0 0
1 19 GLN QG 69 no 46.7 29.4 0.248 0.844 0.596 4 3 no 0.543 0 1
1 20 PHE QB 31 yes 86.7 60.9 0.145 0.238 0.093 12 6 no 0.283 0 0
1 21 SER QB 48 no 86.7 50.3 0.135 0.268 0.134 9 5 no 0.741 0 6
1 22 SER QB 13 no 80.0 60.9 0.355 0.583 0.228 17 2 no 0.737 0 2
1 23 PHE QB 26 no 100.0 75.9 1.826 2.405 0.579 13 4 no 0.740 0 11
1 25 PHE QB 14 yes 86.7 93.5 0.385 0.412 0.027 17 8 no 0.470 0 0
1 25 PHE QE 1 yes 93.3 93.0 45.271 48.686 3.415 28 16 yes 4.192 7 11
1 26 LYS QE 49 no 66.7 37.4 0.324 0.865 0.542 9 6 yes 1.297 6 11
1 26 LYS QG 35 no 73.3 43.4 0.921 2.122 1.201 11 3 yes 1.579 10 30
1 27 TRP QB 24 no 53.3 60.8 0.314 0.517 0.202 13 1 no 0.820 0 3
1 30 LYS QB 60 no 80.0 95.1 0.006 0.006 0.000 7 5 no 0.182 0 0
1 30 LYS QD 67 no 53.3 31.3 0.421 1.344 0.923 5 3 yes 1.776 5 10
1 30 LYS QE 70 no 93.3 98.4 0.006 0.006 0.000 4 4 no 0.949 0 1
1 30 LYS QG 29 no 60.0 35.6 0.287 0.805 0.519 13 8 no 0.402 0 0
1 32 CYS QB 19 no 93.3 90.2 3.556 3.943 0.387 15 5 no 0.949 0 6
1 33 LEU QB 15 yes 100.0 99.6 1.305 1.309 0.005 16 10 no 0.134 0 0
1 33 LEU QD 7 yes 93.3 90.8 3.810 4.195 0.386 19 10 yes 1.022 1 4
1 34 PRO QB 39 yes 100.0 100.0 0.852 0.852 0.000 10 5 no 0.016 0 0
1 34 PRO QD 4 yes 100.0 32.8 0.853 2.599 1.747 21 14 no 0.741 0 2
1 35 PHE QB 18 yes 100.0 94.6 1.228 1.298 0.071 15 5 no 0.864 0 1
1 36 LEU QB 44 no 86.7 98.1 0.631 0.644 0.012 9 4 no 0.294 0 0
1 36 LEU QD 3 no 60.0 65.5 4.501 6.874 2.372 21 9 yes 1.685 16 31
1 37 PHE QB 25 yes 100.0 98.7 2.888 2.926 0.038 13 3 no 0.299 0 0
1 38 SER QB 55 no 73.3 22.7 0.021 0.090 0.070 8 5 no 0.358 0 0
1 39 GLY QA 36 no 100.0 82.2 0.323 0.392 0.070 11 4 no 0.402 0 0
1 41 GLY QA 54 no 66.7 30.3 0.029 0.095 0.066 8 4 no 0.542 0 2
1 42 GLY QA 17 yes 100.0 99.4 2.418 2.433 0.015 15 5 no 0.206 0 0
1 43 ASN QB 50 no 93.3 97.7 1.056 1.081 0.025 9 8 no 0.408 0 0
1 43 ASN QD 42 no 93.3 71.1 4.035 5.673 1.637 10 9 no 0.186 0 0
1 45 ASN QB 53 no 100.0 93.5 0.196 0.209 0.014 8 3 no 0.281 0 0
1 45 ASN QD 21 yes 100.0 98.3 3.539 3.602 0.063 14 3 no 0.310 0 0
1 46 ARG QB 6 no 80.0 76.6 0.484 0.631 0.148 19 7 no 0.462 0 0
1 47 PHE QB 12 no 73.3 51.3 1.053 2.054 1.001 18 10 yes 1.698 10 31
1 48 GLN QB 66 no 86.7 92.9 0.040 0.043 0.003 5 3 no 0.244 0 0
1 48 GLN QE 68 no 53.3 40.1 0.109 0.272 0.163 5 4 yes 1.025 1 2
1 48 GLN QG 64 no 46.7 46.6 0.022 0.048 0.026 6 3 no 0.393 0 0
1 51 GLY QA 52 no 46.7 48.7 0.401 0.823 0.422 8 2 yes 1.640 6 7
1 52 GLU QG 28 no 60.0 6.0 0.137 2.288 2.151 13 5 yes 1.631 8 21
1 53 CYS QB 22 no 66.7 64.4 1.238 1.923 0.684 14 8 no 0.949 0 12
1 54 ARG QD 47 no 80.0 33.4 0.695 2.077 1.383 9 5 yes 1.106 1 1
1 56 LYS QD 34 yes 100.0 87.6 3.129 3.572 0.442 11 3 no 0.496 0 0
1 56 LYS QG 62 no 93.3 68.1 0.357 0.524 0.167 6 1 no 0.859 0 2
1 57 CYS QB 10 no 100.0 61.9 0.715 1.155 0.440 19 13 no 0.319 0 0
1 58 LEU QD 71 yes 100.0 96.0 1.884 1.963 0.079 3 2 no 0.949 0 1
1 59 GLY QA 57 yes 100.0 99.5 2.662 2.675 0.012 7 2 no 0.167 0 0
1 60 LYS QB 61 no 93.3 63.4 0.012 0.019 0.007 6 1 no 0.181 0 0
1 60 LYS QE 59 no 46.7 49.5 0.184 0.372 0.188 7 4 yes 1.283 2 5
stop_
save_
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