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 |
|
|
622932 |
5odd   |
25493 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5odd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 62
_Stereo_assign_list.Deassign_percentage 68.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 110.148
_Stereo_assign_list.Total_e_high_states 254.948
_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 PRO QB 42 no 75.0 54.2 1.512 2.787 1.275 9 2 yes 1.818 3 10
1 5 PRO QD 73 no 50.0 86.7 0.467 0.539 0.072 5 0 no 0.642 0 1
1 7 SER QB 75 no 55.0 17.4 0.184 1.054 0.871 5 2 yes 1.130 1 10
1 8 PRO QB 64 yes 100.0 81.9 2.944 3.596 0.652 7 1 yes 1.496 6 14
1 9 GLN QB 53 no 95.0 70.8 2.904 4.101 1.197 8 3 no 0.844 0 4
1 9 GLN QE 52 no 60.0 51.4 3.970 7.727 3.757 8 3 yes 1.877 19 26
1 9 GLN QG 44 no 65.0 13.1 0.417 3.192 2.775 9 3 yes 1.847 17 24
1 10 GLN QB 69 no 65.0 68.6 0.184 0.269 0.084 6 3 yes 1.293 2 5
1 10 GLN QE 3 no 60.0 30.8 2.759 8.961 6.202 25 8 yes 1.922 42 86
1 10 GLN QG 81 no 75.0 44.3 0.427 0.963 0.536 4 1 no 0.703 0 4
1 12 ARG QB 25 no 100.0 86.1 0.508 0.590 0.082 11 1 no 0.684 0 2
1 12 ARG QD 12 no 65.0 12.6 0.425 3.366 2.941 15 1 yes 1.819 28 50
1 13 ASP QB 34 yes 80.0 31.3 0.290 0.929 0.638 10 1 yes 1.786 4 11
1 15 LEU QB 15 no 45.0 2.0 0.058 2.912 2.854 14 3 yes 1.672 12 29
1 16 LEU QB 39 yes 100.0 100.0 0.398 0.398 0.000 9 0 no 0.000 0 0
1 17 GLN QB 82 no 100.0 88.0 3.671 4.173 0.501 4 2 yes 1.500 1 5
1 17 GLN QE 27 no 100.0 87.2 4.667 5.354 0.688 11 2 yes 1.315 4 13
1 17 GLN QG 22 yes 85.0 37.8 0.323 0.854 0.531 12 0 yes 1.043 1 17
1 20 ASP QB 21 yes 85.0 17.5 0.493 2.809 2.317 13 6 yes 2.023 19 37
1 21 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 PRO QD 65 no 100.0 99.1 0.385 0.389 0.004 7 3 no 0.000 0 0
1 21 PRO QG 80 no 100.0 96.6 0.016 0.017 0.001 4 1 no 0.000 0 0
1 22 GLN QB 37 no 60.0 53.5 0.104 0.195 0.091 10 5 no 0.997 0 6
1 22 GLN QE 54 no 75.0 60.4 3.920 6.487 2.568 8 5 yes 1.799 11 32
1 23 SER QB 51 no 85.0 65.2 5.314 8.156 2.842 8 3 yes 1.877 18 35
1 24 ASN QB 63 no 65.0 63.9 2.202 3.445 1.243 7 1 yes 1.842 23 39
1 24 ASN QD 6 no 70.0 40.9 3.583 8.769 5.186 19 7 yes 1.936 36 51
1 26 ARG QB 35 no 30.0 49.1 0.477 0.971 0.495 10 2 yes 1.492 4 10
1 27 ASN QB 4 no 50.0 17.0 0.996 5.877 4.880 21 3 yes 1.900 23 48
1 27 ASN QD 28 no 100.0 78.4 10.135 12.934 2.799 11 3 yes 1.838 18 30
1 28 MET QG 29 no 70.0 57.6 0.714 1.240 0.526 11 5 yes 1.842 1 3
1 29 VAL QG 10 no 70.0 60.5 2.648 4.374 1.726 16 2 yes 1.878 12 35
1 31 VAL QG 2 no 55.0 43.9 6.418 14.602 8.185 26 5 yes 1.931 106 164
1 32 LEU QB 43 no 95.0 100.0 0.445 0.446 0.000 9 3 no 0.000 0 0
1 32 LEU QD 17 yes 95.0 82.1 2.712 3.303 0.591 14 6 yes 2.147 2 13
1 33 GLU QB 26 no 100.0 76.3 2.157 2.829 0.672 11 2 no 0.354 0 0
1 34 VAL QG 1 yes 75.0 68.6 9.566 13.939 4.372 30 7 yes 1.855 39 75
1 35 ILE QG 50 yes 95.0 41.4 2.340 5.656 3.316 8 2 yes 1.175 1 5
1 36 SER QB 72 no 30.0 63.7 0.488 0.766 0.278 5 0 no 0.956 0 5
1 37 SER QB 14 no 70.0 20.1 0.500 2.493 1.992 14 1 yes 1.788 13 29
1 38 LEU QB 8 no 100.0 60.9 2.778 4.563 1.785 17 1 yes 1.854 9 21
1 39 GLU QB 20 no 100.0 73.6 0.663 0.901 0.238 13 1 no 0.783 0 5
1 39 GLU QG 18 yes 85.0 93.3 1.832 1.963 0.132 13 0 yes 1.187 2 2
1 40 LYS QG 62 no 80.0 50.8 0.225 0.442 0.217 7 1 yes 1.529 2 4
1 41 TYR QB 60 no 100.0 17.4 0.166 0.949 0.784 7 0 yes 1.846 5 10
1 41 TYR QE 90 no 55.0 28.4 0.207 0.729 0.522 1 0 yes 1.481 4 9
1 42 PRO QB 32 no 90.0 32.7 2.516 7.699 5.183 10 0 yes 1.891 37 41
1 42 PRO QD 59 no 100.0 83.9 6.885 8.205 1.320 7 0 yes 1.758 12 19
1 42 PRO QG 85 no 60.0 18.3 0.370 2.025 1.655 3 0 yes 1.854 17 20
1 43 ILE QG 47 no 95.0 87.8 0.466 0.530 0.065 8 0 no 0.507 0 1
1 45 LYS QB 40 no 45.0 14.5 0.257 1.770 1.514 9 1 yes 1.839 9 25
1 46 GLU QB 77 yes 80.0 65.8 0.558 0.848 0.290 4 0 yes 1.518 1 6
1 46 GLU QG 58 no 65.0 9.6 0.088 0.912 0.824 7 0 yes 1.472 7 23
1 48 LEU QB 46 no 90.0 62.6 0.929 1.483 0.554 8 0 yes 1.393 2 12
1 48 LEU QD 13 no 45.0 53.6 1.431 2.669 1.239 14 0 yes 1.800 5 28
1 50 GLU QB 31 yes 100.0 95.6 1.765 1.847 0.082 10 0 no 0.903 0 2
1 52 ARG QB 57 yes 100.0 98.0 2.759 2.814 0.055 7 0 no 0.454 0 0
1 53 LEU QB 71 no 70.0 44.6 0.226 0.508 0.281 5 0 yes 1.024 2 8
1 54 GLY QA 49 yes 100.0 97.0 4.885 5.035 0.150 8 1 no 0.391 0 0
1 55 LYS QG 89 no 55.0 64.4 0.282 0.438 0.156 1 0 yes 1.665 1 2
1 56 LEU QB 30 no 95.0 76.1 0.792 1.042 0.249 10 0 yes 1.680 1 6
1 57 ILE QG 23 no 100.0 84.4 2.982 3.532 0.549 12 2 yes 1.249 2 8
1 58 ASN QB 56 no 95.0 55.5 1.456 2.621 1.165 7 0 yes 1.483 5 27
1 58 ASN QD 67 no 35.0 13.8 0.185 1.343 1.158 6 0 yes 2.028 7 10
1 59 ASP QB 19 no 100.0 68.9 1.091 1.583 0.492 13 1 no 0.883 0 18
1 60 VAL QG 9 no 100.0 88.0 11.378 12.930 1.552 17 3 yes 1.826 13 16
1 61 ARG QB 33 no 50.0 8.0 0.052 0.644 0.592 10 1 yes 1.012 1 15
1 63 LYS QB 16 yes 85.0 67.3 0.374 0.556 0.182 14 4 no 0.763 0 3
1 63 LYS QD 36 no 70.0 35.3 0.889 2.520 1.632 10 5 yes 1.798 18 36
1 65 LYS QB 79 no 25.0 0.6 0.002 0.264 0.263 4 1 no 0.791 0 1
1 66 ASN QB 5 yes 100.0 81.0 2.334 2.881 0.548 20 5 yes 0.956 0 23
1 66 ASN QD 7 no 60.0 6.5 0.258 3.985 3.727 17 1 yes 1.847 25 52
1 69 LEU QB 24 yes 85.0 77.8 0.818 1.052 0.234 12 5 no 0.515 0 1
1 71 LYS QB 76 no 100.0 90.9 0.277 0.305 0.028 4 0 no 0.242 0 0
1 72 ARG QB 55 no 60.0 56.0 0.470 0.839 0.369 7 0 no 0.896 0 7
1 74 LYS QB 84 no 100.0 100.0 0.100 0.100 0.000 3 0 no 0.436 0 0
1 76 LEU QB 70 no 65.0 99.3 0.875 0.882 0.007 5 0 no 0.284 0 0
1 77 LEU QB 74 no 60.0 9.1 0.139 1.538 1.399 5 1 yes 1.593 9 15
1 78 ARG QG 38 yes 80.0 37.0 1.323 3.577 2.253 9 0 yes 2.618 10 28
1 80 TRP QB 41 yes 100.0 95.4 2.254 2.362 0.108 9 2 no 0.815 0 3
1 81 GLN QB 68 no 100.0 99.4 0.684 0.688 0.004 6 1 no 0.170 0 0
1 81 GLN QE 11 yes 95.0 42.0 1.814 4.317 2.503 16 6 yes 1.976 14 36
1 81 GLN QG 66 no 40.0 48.6 0.127 0.260 0.134 6 0 yes 1.635 1 1
1 82 LYS QB 48 yes 75.0 13.2 0.257 1.946 1.689 8 1 yes 2.060 5 10
1 83 LEU QB 61 no 40.0 61.1 1.529 2.503 0.974 7 1 yes 1.908 3 15
1 84 ILE QG 45 no 30.0 21.2 0.053 0.252 0.198 8 0 yes 1.837 1 2
1 85 GLU QB 88 no 80.0 56.4 0.086 0.152 0.066 1 0 no 0.637 0 4
1 86 PRO QB 87 no 65.0 69.6 0.343 0.493 0.150 1 0 yes 0.936 0 16
1 88 HIS QB 78 yes 80.0 42.5 0.634 1.492 0.858 4 1 yes 1.562 2 5
1 89 GLN QB 86 no 35.0 37.1 0.136 0.366 0.230 1 0 yes 1.388 1 5
1 91 GLU QB 83 no 80.0 61.5 0.081 0.132 0.051 3 0 no 0.625 0 7
stop_
save_
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