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 |
|
|
575808 |
2mi2   |
19618 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mi2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 15.2
_Stereo_assign_list.Deassign_count 95
_Stereo_assign_list.Deassign_percentage 96.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1824.960
_Stereo_assign_list.Total_e_high_states 3328.665
_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 PHE QB 26 no 100.0 56.3 24.274 43.143 18.869 19 6 yes 2.239 59 81
1 3 ASP QB 40 no 93.3 20.2 1.658 8.201 6.543 12 0 yes 2.396 36 47
1 4 ILE QG 13 no 86.7 24.8 7.993 32.199 24.206 28 10 yes 2.386 127 156
1 5 GLY QA 63 no 80.0 0.1 0.005 4.892 4.887 8 2 yes 2.047 18 31
1 6 PHE QB 34 no 100.0 11.6 7.978 68.962 60.984 13 6 yes 7.409 74 85
1 7 SER QB 89 no 100.0 62.1 7.387 11.890 4.503 4 2 yes 1.428 9 16
1 8 GLU QB 23 no 100.0 65.7 45.538 69.316 23.777 20 6 yes 2.262 96 108
1 9 LEU QB 48 no 100.0 25.6 25.015 97.635 72.620 11 4 yes 8.505 44 56
1 12 VAL QG 16 no 100.0 50.5 28.871 57.185 28.314 24 0 yes 2.056 135 160
1 13 PHE QB 74 yes 100.0 16.3 0.870 5.323 4.453 6 2 yes 1.591 15 27
1 15 ILE QG 85 no 100.0 40.6 3.164 7.796 4.632 4 0 yes 1.729 30 30
1 17 LEU QD 2 no 86.7 2.4 3.285 135.608 132.323 96 2 yes 7.821 216 361
1 18 VAL QG 39 yes 100.0 52.6 16.178 30.749 14.571 12 0 yes 4.006 17 42
1 19 VAL QG 32 no 100.0 54.9 10.238 18.665 8.427 14 0 yes 2.033 46 73
1 20 LEU QB 73 no 100.0 41.6 3.197 7.679 4.482 6 2 yes 1.667 24 38
1 20 LEU QD 3 no 100.0 50.8 45.634 89.819 44.185 95 30 yes 2.182 235 425
1 21 GLY QA 44 no 100.0 74.2 2.579 3.478 0.899 12 2 yes 0.981 0 15
1 22 PRO QD 84 yes 100.0 55.6 2.475 4.448 1.973 4 0 yes 1.629 15 15
1 22 PRO QG 83 no 26.7 0.0 0.000 4.845 4.845 4 0 yes 2.283 16 30
1 24 ARG QB 24 yes 100.0 42.2 2.342 5.545 3.203 20 20 no 0.372 0 0
1 24 ARG QG 17 no 100.0 69.7 24.921 35.734 10.813 24 12 yes 2.210 30 30
1 25 LEU QD 1 no 100.0 79.0 323.945 409.824 85.879 118 2 yes 5.601 200 546
1 26 PRO QG 82 no 100.0 19.2 1.301 6.776 5.474 4 0 yes 2.146 15 30
1 27 VAL QG 43 yes 93.3 43.8 5.873 13.422 7.549 12 2 yes 2.074 59 60
1 29 VAL QG 25 yes 93.3 22.5 1.801 8.014 6.213 19 2 yes 2.284 16 35
1 30 LYS QG 29 no 100.0 11.2 2.202 19.743 17.541 17 0 yes 2.110 76 91
1 32 VAL QG 15 no 100.0 14.9 9.205 61.583 52.377 25 0 yes 4.553 113 165
1 34 GLY QA 38 no 100.0 13.5 1.455 10.775 9.320 12 0 yes 2.091 60 75
1 35 TRP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 58 no 53.3 31.0 1.499 4.834 3.335 8 0 yes 1.911 14 37
1 39 LEU QB 31 no 73.3 7.8 2.728 35.158 32.430 14 0 yes 3.948 99 101
1 40 ARG QD 94 yes 86.7 52.9 0.468 0.884 0.416 2 0 yes 1.563 1 7
1 40 ARG QG 93 no 93.3 73.9 4.915 6.654 1.739 2 0 yes 1.945 9 12
1 46 VAL QG 20 no 80.0 23.4 20.956 89.578 68.623 22 2 yes 5.056 133 159
1 47 GLN QE 88 no 93.3 58.5 5.414 9.260 3.845 4 2 yes 2.091 9 14
1 47 GLN QG 46 no 93.3 44.5 6.774 15.238 8.463 12 10 yes 1.969 20 75
1 48 ASN QB 57 no 100.0 19.1 11.585 60.567 48.982 8 0 yes 6.689 45 45
1 48 ASN QD 7 no 100.0 22.4 6.194 27.652 21.458 60 0 yes 1.254 185 295
1 49 GLU QB 72 no 100.0 29.5 12.239 41.509 29.270 6 2 yes 4.726 44 59
1 50 LEU QD 5 no 100.0 64.0 137.495 214.721 77.226 75 12 yes 5.866 275 470
1 52 GLN QE 81 no 60.0 23.6 0.846 3.582 2.736 4 0 yes 1.931 16 17
1 54 LEU QB 37 no 100.0 80.8 18.045 22.326 4.281 12 0 yes 2.117 40 40
1 55 LYS QG 92 no 93.3 83.7 0.814 0.973 0.159 2 0 yes 1.006 1 3
1 56 LEU QB 14 no 100.0 78.3 59.759 76.343 16.584 26 6 yes 2.222 156 171
1 56 LEU QD 8 no 100.0 76.9 34.459 44.806 10.348 35 2 yes 1.783 70 132
1 57 GLN QB 99 no 80.0 20.2 6.668 32.945 26.277 1 0 yes 5.823 15 15
1 57 GLN QE 10 no 80.0 63.0 19.486 30.934 11.448 30 0 yes 1.135 110 185
1 59 PHE QB 87 yes 100.0 96.3 0.384 0.399 0.015 4 2 no 0.372 0 0
1 60 GLN QB 62 no 100.0 37.8 15.979 42.324 26.345 8 2 yes 3.098 61 70
1 60 GLN QE 75 yes 93.3 18.1 0.893 4.932 4.039 6 6 yes 1.738 13 28
1 61 ASP QB 52 yes 80.0 23.3 1.749 7.499 5.750 9 0 yes 2.346 27 36
1 62 SER QB 47 no 80.0 19.6 3.026 15.428 12.402 11 2 yes 2.160 57 78
1 63 LEU QB 61 no 100.0 55.8 7.682 13.766 6.084 8 2 yes 1.943 25 30
1 63 LEU QD 11 no 100.0 47.1 23.290 49.407 26.117 30 8 yes 2.054 142 174
1 65 LYS QB 98 yes 86.7 27.2 0.659 2.420 1.761 1 0 yes 1.650 15 15
1 65 LYS QG 97 no 60.0 3.0 0.722 24.455 23.733 1 0 yes 5.857 15 15
1 66 VAL QG 19 no 100.0 77.0 36.152 46.969 10.817 22 2 yes 2.099 55 84
1 67 GLU QB 60 yes 100.0 21.4 2.297 10.718 8.421 8 2 yes 1.969 36 49
1 67 GLU QG 65 no 66.7 16.3 1.682 10.306 8.624 8 8 yes 1.838 33 51
1 68 LYS QG 33 no 80.0 58.4 11.820 20.250 8.429 14 2 yes 2.597 33 74
1 70 SER QB 51 no 100.0 19.0 8.893 46.739 37.847 10 4 yes 6.046 49 82
1 71 LEU QB 28 no 100.0 60.9 26.185 42.979 16.794 17 0 yes 3.727 50 95
1 71 LEU QD 9 no 53.3 36.3 17.919 49.388 31.468 33 12 yes 4.561 146 172
1 73 ASN QB 59 no 26.7 0.0 0.000 81.080 81.080 8 2 yes 6.879 60 60
1 73 ASN QD 96 no 100.0 99.7 0.441 0.442 0.001 2 2 no 0.000 0 0
1 74 LEU QB 21 no 100.0 31.7 22.424 70.773 48.349 22 12 yes 6.204 73 86
1 74 LEU QD 6 no 100.0 71.9 92.423 128.502 36.079 69 4 yes 2.104 264 397
1 76 PRO QB 71 no 100.0 59.3 8.133 13.705 5.573 6 0 yes 1.636 30 45
1 76 PRO QD 80 no 100.0 0.0 0.000 5.287 5.287 4 0 yes 1.819 30 30
1 77 GLU QB 79 no 100.0 61.7 6.488 10.521 4.033 4 0 yes 1.994 16 22
1 77 GLU QG 70 no 93.3 36.6 2.893 7.910 5.017 6 0 yes 1.752 38 44
1 78 LEU QD 4 no 100.0 55.2 126.070 228.329 102.259 81 4 yes 5.766 399 515
1 79 LYS QB 78 no 6.7 0.0 0.000 3.564 3.564 4 0 yes 2.157 15 15
1 81 SER QB 45 no 100.0 57.0 9.154 16.071 6.917 12 4 yes 2.025 30 70
1 82 MET QB 56 yes 100.0 26.7 1.834 6.873 5.039 8 0 yes 1.879 30 30
1 82 MET QG 42 no 100.0 33.0 4.994 15.120 10.126 12 2 yes 2.056 30 74
1 83 ASP QB 41 no 100.0 58.4 11.145 19.084 7.939 12 2 yes 1.997 44 73
1 84 GLU QB 50 no 100.0 34.6 3.821 11.056 7.235 10 2 yes 2.030 30 45
1 84 GLU QG 22 no 93.3 2.3 0.602 26.639 26.037 20 0 yes 2.041 116 141
1 85 LEU QB 49 no 100.0 59.0 11.943 20.243 8.300 10 0 yes 2.002 45 74
1 86 ARG QB 69 no 100.0 8.3 0.337 4.075 3.738 6 0 yes 1.705 16 45
1 86 ARG QG 27 no 100.0 36.0 8.194 22.753 14.559 18 6 yes 2.189 63 101
1 87 GLN QE 86 no 100.0 81.6 11.165 13.688 2.523 4 2 yes 1.621 10 28
1 87 GLN QG 36 yes 100.0 4.1 0.774 18.827 18.053 12 0 yes 2.560 75 95
1 90 GLU QG 18 no 100.0 11.1 3.181 28.604 25.423 23 6 yes 2.124 105 133
1 92 MET QB 55 yes 100.0 29.9 1.478 4.941 3.463 8 0 yes 1.382 30 45
1 92 MET QG 77 no 100.0 69.8 9.933 14.221 4.288 4 0 yes 2.021 15 23
1 93 LYS QB 54 no 100.0 21.2 8.932 42.107 33.175 8 0 yes 4.646 49 60
1 93 LYS QG 64 no 100.0 38.6 3.145 8.144 4.999 8 3 yes 2.081 19 41
1 94 ARG QG 68 no 80.0 4.4 0.238 5.417 5.179 6 0 yes 2.002 24 36
1 95 SER QB 76 no 100.0 0.0 0.000 3.774 3.774 5 0 yes 1.996 21 28
1 96 TYR QB 30 no 100.0 7.4 0.574 7.717 7.144 14 0 yes 1.691 46 67
1 97 VAL QG 12 no 100.0 27.8 16.517 59.352 42.835 28 3 yes 4.742 136 165
1 99 ASN QB 35 no 60.0 5.5 0.250 4.566 4.316 12 0 yes 1.828 28 55
1 101 PRO QB 91 no 100.0 52.2 1.944 3.727 1.783 2 0 yes 1.489 15 15
1 101 PRO QG 67 no 100.0 43.8 4.108 9.379 5.271 6 0 yes 2.302 22 24
1 102 LEU QB 66 no 60.0 4.1 0.230 5.572 5.343 6 0 yes 2.033 25 40
1 102 LEU QD 53 no 40.0 29.5 5.176 17.568 12.392 8 0 yes 2.389 49 51
1 103 GLU QG 90 no 93.3 62.0 6.101 9.843 3.742 2 0 yes 2.186 15 15
stop_
save_
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