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 |
|
|
621715 |
5m1u   |
34052 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5m1u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 18.6
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 43.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 45.492
_Stereo_assign_list.Total_e_high_states 119.566
_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 5 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 PHE QB 78 yes 85.0 64.2 1.041 1.622 0.581 2 0 yes 1.139 3 17
1 8 GLN QB 51 no 40.0 22.1 0.004 0.018 0.014 5 0 no 0.305 0 0
1 10 ARG QB 50 no 90.0 97.7 0.001 0.001 0.000 5 0 no 0.088 0 0
1 13 ASN QB 72 no 65.0 31.9 0.039 0.122 0.083 3 0 no 0.450 0 0
1 14 PHE QB 77 no 90.0 86.9 0.004 0.004 0.001 2 0 no 0.294 0 0
1 17 ASN QB 63 no 30.0 5.4 0.092 1.709 1.617 4 3 yes 2.002 7 8
1 18 PRO QD 53 no 90.0 30.2 0.206 0.682 0.476 5 3 yes 0.925 0 17
1 23 PHE QB 49 no 60.0 23.1 0.228 0.986 0.758 5 0 yes 1.465 9 14
1 24 LEU QD 76 no 15.0 0.8 0.001 0.137 0.136 2 0 no 0.891 0 5
1 29 GLN QB 71 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.147 0 0
1 35 LYS QB 41 no 85.0 73.5 0.970 1.320 0.350 6 0 yes 1.032 2 9
1 36 ASP QB 61 no 85.0 30.3 0.115 0.379 0.264 4 2 no 0.442 0 0
1 37 PRO QD 44 yes 80.0 72.1 0.976 1.354 0.378 6 2 yes 1.337 3 8
1 37 PRO QG 85 no 70.0 8.3 0.024 0.291 0.267 1 0 no 0.909 0 8
1 39 TYR QB 70 no 90.0 9.8 0.002 0.023 0.021 3 0 no 0.315 0 0
1 40 ASN QB 75 no 95.0 91.5 0.044 0.048 0.004 2 0 no 0.337 0 0
1 43 PHE QB 40 yes 85.0 51.8 0.339 0.656 0.316 6 0 yes 1.283 1 6
1 45 ILE QG 23 no 20.0 42.1 0.007 0.017 0.010 8 0 no 0.259 0 0
1 46 GLU QB 19 no 90.0 85.8 0.845 0.985 0.140 9 3 no 0.774 0 2
1 46 GLU QG 18 yes 95.0 58.8 0.333 0.567 0.233 9 3 no 0.771 0 7
1 48 PRO QB 43 no 65.0 42.8 2.867 6.699 3.832 6 2 yes 1.897 31 39
1 48 PRO QD 60 no 100.0 47.9 0.001 0.002 0.001 4 0 no 0.124 0 0
1 48 PRO QG 84 no 55.0 14.6 0.055 0.372 0.318 1 0 yes 0.835 0 11
1 49 SER QB 48 no 100.0 69.0 1.096 1.589 0.493 5 0 yes 1.023 1 12
1 51 LEU QD 4 yes 85.0 64.7 3.207 4.957 1.750 13 1 yes 1.823 12 31
1 52 ASP QB 26 no 70.0 24.7 0.304 1.230 0.925 8 1 yes 1.333 2 8
1 53 ASN QD 69 no 100.0 99.9 0.386 0.386 0.000 3 0 no 0.048 0 0
1 56 GLN QE 62 no 70.0 4.4 0.152 3.424 3.272 4 3 yes 1.635 16 28
1 56 GLN QG 33 no 60.0 84.1 0.752 0.894 0.142 7 1 no 0.570 0 1
1 58 ILE QG 7 yes 90.0 75.1 0.413 0.550 0.137 11 1 no 0.963 0 4
1 59 GLN QB 42 no 100.0 100.0 1.611 1.611 0.000 6 1 no 0.013 0 0
1 59 GLN QE 35 no 35.0 86.4 0.062 0.072 0.010 7 4 no 0.335 0 0
1 59 GLN QG 5 no 85.0 95.1 2.220 2.335 0.115 13 3 no 0.822 0 4
1 61 GLN QE 32 no 100.0 97.6 0.861 0.882 0.021 7 1 no 0.649 0 1
1 62 ILE QG 31 no 90.0 83.0 0.176 0.212 0.036 7 0 no 0.623 0 2
1 63 LEU QB 47 yes 90.0 88.2 1.233 1.397 0.165 5 0 yes 1.234 2 2
1 63 LEU QD 59 no 70.0 65.5 0.695 1.061 0.366 4 0 yes 0.834 0 17
1 64 GLY QA 83 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.462 0 0
1 66 LEU QB 58 no 80.0 78.0 0.158 0.203 0.045 4 0 no 0.732 0 1
1 67 LEU QB 68 no 85.0 86.1 0.180 0.209 0.029 3 0 no 0.438 0 0
1 67 LEU QD 67 no 85.0 76.4 0.074 0.097 0.023 3 0 no 0.527 0 1
1 69 ASN QB 22 no 80.0 42.1 0.453 1.076 0.623 8 0 yes 2.134 3 7
1 70 ILE QG 46 no 95.0 92.9 0.904 0.973 0.069 5 0 no 0.769 0 2
1 71 ASN QB 45 no 45.0 39.9 0.316 0.793 0.477 5 0 yes 0.886 0 19
1 74 LYS QB 29 no 100.0 90.8 0.061 0.067 0.006 8 4 no 0.232 0 0
1 75 PRO QB 74 no 55.0 93.9 0.096 0.102 0.006 2 0 no 0.176 0 0
1 75 PRO QD 13 no 85.0 79.9 0.370 0.463 0.093 10 4 no 0.619 0 3
1 75 PRO QG 73 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.213 0 0
1 76 GLY QA 82 no 90.0 66.1 0.001 0.001 0.000 1 0 no 0.089 0 0
1 77 ARG QB 16 no 75.0 53.5 0.409 0.765 0.356 9 0 yes 2.277 1 4
1 78 MET QB 12 no 100.0 74.0 2.717 3.673 0.956 10 2 yes 1.198 1 8
1 78 MET QG 17 no 100.0 77.2 3.985 5.161 1.176 9 1 yes 1.005 1 6
1 81 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 TYR QB 28 yes 100.0 26.0 0.964 3.708 2.745 8 4 no 0.385 0 0
1 84 ILE QG 30 no 70.0 58.1 0.745 1.281 0.536 7 0 yes 1.500 13 14
1 85 VAL QG 6 no 70.0 52.1 2.658 5.098 2.440 12 5 yes 1.877 33 81
1 86 ASP QB 39 no 90.0 15.2 0.025 0.167 0.142 6 0 yes 1.015 1 2
1 87 ILE QG 21 yes 95.0 73.3 0.347 0.473 0.126 8 0 yes 1.184 1 2
1 89 ASN QB 9 yes 100.0 65.4 0.642 0.982 0.340 11 5 no 0.362 0 0
1 89 ASN QD 14 yes 100.0 34.7 0.443 1.278 0.834 10 6 yes 1.928 6 10
1 90 ARG QB 38 no 40.0 60.3 0.031 0.052 0.021 6 0 no 0.607 0 1
1 92 GLY QA 80 no 95.0 94.2 0.237 0.251 0.015 2 1 no 0.375 0 0
1 93 GLN QB 57 yes 100.0 89.5 0.638 0.712 0.074 4 0 no 0.526 0 1
1 93 GLN QE 56 no 70.0 55.0 0.021 0.039 0.018 4 0 no 0.593 0 1
1 93 GLN QG 66 no 95.0 54.4 0.073 0.133 0.061 3 0 no 0.617 0 1
1 94 LEU QD 1 yes 95.0 66.4 3.293 4.959 1.667 23 6 yes 1.885 2 29
1 95 GLN QE 10 no 100.0 54.7 1.222 2.233 1.011 10 0 yes 1.026 5 31
1 96 LEU QB 25 no 100.0 81.8 0.679 0.830 0.151 8 1 no 0.708 0 4
1 96 LEU QD 24 no 100.0 99.6 13.915 13.966 0.051 8 1 no 0.728 0 1
1 97 ASN QB 37 yes 80.0 11.8 0.161 1.374 1.213 6 0 yes 2.055 5 33
1 97 ASN QD 20 no 40.0 18.6 0.308 1.651 1.343 8 0 yes 1.691 8 25
1 98 VAL QG 2 yes 80.0 54.1 2.941 5.436 2.495 17 4 yes 2.030 16 34
1 100 ASP QB 8 yes 100.0 87.4 2.931 3.352 0.421 11 3 no 0.951 0 10
1 101 ARG QB 52 no 85.0 52.7 2.081 3.952 1.871 5 1 yes 1.549 7 13
1 101 ARG QG 55 no 50.0 25.9 0.240 0.927 0.687 4 0 yes 1.158 9 15
1 102 LYS QB 15 no 100.0 57.5 0.792 1.376 0.584 9 0 yes 1.503 6 8
1 102 LYS QG 11 no 25.0 10.0 0.152 1.526 1.373 10 1 yes 2.385 8 8
1 104 GLY QA 79 no 100.0 100.0 1.166 1.166 0.000 2 1 no 0.000 0 0
1 105 GLN QB 34 no 100.0 81.5 0.877 1.076 0.199 7 2 no 0.766 0 2
1 107 SER QB 27 no 80.0 48.4 0.910 1.881 0.971 8 2 yes 1.591 9 10
1 109 ILE QG 36 no 40.0 55.1 0.476 0.863 0.388 6 0 yes 1.173 1 12
1 110 GLN QE 54 no 25.0 97.6 0.151 0.155 0.004 4 0 no 0.260 0 0
1 111 VAL QG 3 no 55.0 46.1 1.982 4.295 2.313 15 0 yes 1.724 12 33
1 114 LEU QD 65 no 100.0 99.1 1.446 1.459 0.013 3 0 no 0.339 0 0
1 115 GLN QB 64 no 70.0 59.1 0.426 0.722 0.295 3 0 no 0.937 0 6
stop_
save_
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