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 |
|
|
560685 |
2m2f   |
18912 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 22.1
_Stereo_assign_list.Deassign_count 58
_Stereo_assign_list.Deassign_percentage 75.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 695.486
_Stereo_assign_list.Total_e_high_states 935.117
_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 27 PHE QB 45 yes 80.0 27.2 3.333 12.250 8.916 4 2 yes 4.124 20 24
1 28 CYS QB 44 yes 100.0 68.8 0.331 0.481 0.150 4 0 no 0.551 0 2
1 29 GLU QB 55 yes 90.0 92.8 0.275 0.296 0.021 3 0 no 0.492 0 0
1 29 GLU QG 76 no 65.0 11.0 1.893 17.235 15.342 2 0 yes 4.616 20 20
1 30 ARG QB 75 no 45.0 26.3 0.058 0.222 0.164 2 0 no 0.949 0 6
1 30 ARG QG 43 no 55.0 3.8 1.429 37.603 36.174 4 0 yes 5.130 40 42
1 31 GLU QB 54 no 75.0 20.9 0.084 0.401 0.318 3 0 yes 0.896 0 15
1 31 GLU QG 53 no 45.0 6.7 0.686 10.235 9.549 3 0 yes 3.645 23 38
1 32 GLN QB 25 no 100.0 12.6 0.364 2.890 2.526 7 4 yes 1.052 3 24
1 32 GLN QG 23 no 100.0 39.4 7.483 19.016 11.532 8 5 yes 2.953 34 42
1 33 GLN QG 74 no 40.0 4.5 0.507 11.174 10.667 2 0 yes 4.277 27 27
1 34 LEU QB 12 no 95.0 24.1 0.561 2.328 1.767 9 4 no 0.515 0 1
1 34 LEU QD 1 no 70.0 39.5 3.141 7.953 4.812 16 10 yes 2.673 25 47
1 35 GLU QB 73 no 95.0 22.4 3.749 16.767 13.018 2 0 yes 3.835 20 33
1 35 GLU QG 72 yes 95.0 38.6 4.404 11.404 7.000 2 0 yes 3.663 22 25
1 36 SER QB 34 yes 95.0 39.1 10.355 26.499 16.145 5 0 yes 3.865 75 94
1 37 CYS QB 6 no 60.0 30.0 8.601 28.680 20.079 11 4 yes 5.030 29 55
1 39 CYS QB 7 no 65.0 23.2 0.070 0.300 0.231 10 2 no 0.641 0 5
1 40 ASN QB 52 no 100.0 30.3 2.600 8.593 5.992 3 0 yes 2.697 20 24
1 41 GLU QB 29 no 100.0 57.1 1.497 2.623 1.125 6 0 yes 1.095 17 23
1 41 GLU QG 77 no 95.0 100.0 0.032 0.032 0.000 1 0 no 0.485 0 0
1 43 ASP QB 51 no 85.0 39.3 5.445 13.846 8.401 3 0 yes 3.798 20 54
1 44 ASN QB 16 no 90.0 1.2 0.009 0.744 0.735 8 2 yes 1.121 1 20
1 45 SER QB 8 no 70.0 19.3 2.737 14.169 11.432 10 4 yes 3.789 37 56
1 46 CYS QB 22 no 70.0 46.5 1.156 2.484 1.328 8 4 no 0.981 0 16
1 47 LYS QB 71 yes 85.0 52.7 0.475 0.901 0.427 2 0 yes 1.194 2 17
1 47 LYS QD 70 no 45.0 10.3 1.404 13.577 12.173 2 0 yes 4.869 20 22
1 47 LYS QG 69 no 70.0 7.7 1.364 17.808 16.444 2 0 yes 4.659 20 21
1 48 VAL QG 2 no 100.0 98.8 13.133 13.296 0.163 15 6 no 0.917 0 4
1 49 CYS QB 4 no 100.0 7.8 1.979 25.501 23.522 13 0 yes 4.136 41 81
1 50 CYS QB 9 no 60.0 1.1 0.034 3.156 3.121 10 6 yes 1.833 11 64
1 51 ARG QB 28 yes 95.0 38.0 13.862 36.523 22.661 6 0 yes 6.744 37 60
1 51 ARG QD 33 yes 95.0 16.3 5.764 35.388 29.623 5 0 yes 5.074 41 48
1 51 ARG QG 21 no 95.0 38.7 7.879 20.353 12.474 8 4 yes 4.442 37 71
1 52 ASP QB 15 no 95.0 33.1 0.786 2.374 1.588 8 2 yes 2.640 7 32
1 53 LEU QB 42 yes 75.0 38.3 0.663 1.729 1.066 4 0 yes 1.233 5 27
1 53 LEU QD 41 no 80.0 12.8 3.438 26.929 23.491 4 0 yes 4.534 40 46
1 54 SER QB 68 no 30.0 10.2 0.024 0.239 0.214 2 0 no 0.923 0 5
1 55 GLY QA 27 no 100.0 10.8 0.051 0.476 0.425 6 0 yes 0.635 0 20
1 56 ARG QD 67 no 60.0 2.3 0.403 17.714 17.311 2 0 yes 5.348 20 20
1 57 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 24 no 30.0 12.1 0.320 2.649 2.329 8 6 yes 1.670 9 36
1 59 PRO QD 47 no 75.0 6.9 0.058 0.839 0.781 4 4 no 0.000 0 0
1 60 TYR QB 30 no 90.0 90.2 0.275 0.305 0.030 6 2 no 0.433 0 0
1 60 TYR QD 56 no 100.0 92.6 13.686 14.785 1.099 3 3 yes 1.681 1 2
1 61 VAL QG 3 yes 100.0 40.3 55.126 136.812 81.686 14 4 yes 4.712 180 212
1 62 ASP QB 14 no 65.0 32.2 0.347 1.077 0.730 8 1 yes 1.283 3 20
1 64 GLU QB 50 yes 80.0 44.0 0.716 1.628 0.912 3 0 yes 1.267 4 24
1 64 GLU QG 65 no 60.0 12.0 1.306 10.902 9.596 2 0 yes 3.758 20 27
1 65 GLN QB 64 no 100.0 32.6 5.102 15.660 10.558 2 0 yes 3.189 20 40
1 65 GLN QG 63 yes 80.0 17.0 2.014 11.877 9.862 2 0 yes 4.244 20 36
1 66 LYS QB 32 no 60.0 19.7 0.269 1.371 1.102 5 0 yes 1.221 5 26
1 66 LYS QG 40 no 55.0 5.9 2.372 40.057 37.684 4 0 yes 5.666 40 44
1 67 ASN QB 39 yes 100.0 68.1 0.383 0.562 0.179 4 0 no 0.684 0 5
1 67 ASN QD 46 no 100.0 14.1 4.270 30.225 25.955 4 4 yes 4.280 40 40
1 68 LEU QB 62 no 75.0 26.9 3.623 13.450 9.827 2 0 yes 4.018 20 35
1 68 LEU QD 11 no 75.0 75.0 1.779 2.372 0.593 9 3 yes 1.814 1 12
1 69 PHE QB 61 no 65.0 13.2 0.080 0.605 0.525 2 0 yes 1.150 6 12
1 70 LEU QB 49 yes 100.0 99.8 0.447 0.448 0.001 3 0 no 0.068 0 0
1 71 ARG QB 38 no 100.0 48.8 12.254 25.109 12.855 4 0 yes 2.565 72 80
1 73 GLY QA 20 yes 100.0 6.7 1.964 29.102 27.138 8 4 yes 3.843 40 60
1 74 LYS QB 60 no 75.0 32.5 3.153 9.709 6.556 2 0 yes 3.419 32 32
1 76 CYS QB 19 no 85.0 21.5 0.584 2.719 2.135 8 4 no 0.905 0 6
1 78 VAL QG 5 yes 100.0 100.0 4.980 4.982 0.001 11 2 no 0.108 0 0
1 79 GLY QA 31 no 100.0 90.8 0.579 0.638 0.059 5 0 no 0.257 0 0
1 80 PHE QB 18 yes 80.0 2.2 1.219 56.537 55.318 8 4 yes 5.228 102 123
1 81 CYS QB 13 no 60.0 24.7 0.926 3.756 2.830 8 0 yes 1.568 20 64
1 82 ASP QB 37 no 45.0 10.2 0.911 8.941 8.030 4 0 yes 3.064 20 20
1 83 MET QB 59 no 55.0 87.7 0.319 0.364 0.045 2 0 yes 0.851 0 10
1 83 MET QG 58 no 55.0 3.2 0.406 12.853 12.447 2 0 yes 4.239 20 20
1 84 ASN QB 36 no 95.0 50.6 0.021 0.042 0.021 4 0 no 0.484 0 0
1 85 GLY QA 17 no 100.0 26.3 0.892 3.388 2.495 8 4 yes 2.238 16 33
1 86 LYS QB 26 no 40.0 7.2 0.031 0.426 0.395 6 0 yes 1.051 3 9
1 86 LYS QG 35 no 80.0 2.2 0.004 0.163 0.159 4 0 no 0.902 0 6
1 87 CYS QB 10 no 100.0 60.6 0.916 1.512 0.596 9 2 yes 0.950 0 14
1 88 GLU QB 57 no 70.0 21.4 2.678 12.517 9.839 2 0 yes 3.800 20 34
1 88 GLU QG 48 no 70.0 28.4 3.557 12.546 8.989 3 0 yes 4.083 20 26
stop_
save_
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