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 |
|
|
604923 |
2n05   |
25515 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n05
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 37.6
_Stereo_assign_list.Deassign_count 132
_Stereo_assign_list.Deassign_percentage 99.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32409.619
_Stereo_assign_list.Total_e_high_states 34698.945
_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 4 PRO QB 99 no 65.0 0.7 3.541 512.764 509.223 4 3 yes 14.140 80 80
1 6 MET QB 95 no 75.0 3.1 10.699 345.129 334.430 4 2 yes 14.119 80 80
1 8 ASP QB 112 no 70.0 3.2 5.373 169.536 164.164 3 1 yes 10.881 60 60
1 9 GLN QB 50 no 70.0 2.9 19.183 654.878 635.695 8 5 yes 15.692 158 160
1 10 ARG QB 57 no 70.0 0.9 3.861 437.612 433.751 7 2 yes 15.940 124 127
1 10 ARG QG 133 no 55.0 0.4 0.574 148.543 147.969 1 0 yes 15.255 20 20
1 11 GLN QB 124 no 95.0 14.2 40.614 285.618 245.004 2 1 yes 13.951 40 40
1 11 GLN QE 132 yes 80.0 9.9 13.281 133.545 120.264 1 0 yes 14.024 20 20
1 12 ARG QB 19 no 55.0 0.1 1.270 906.881 905.611 13 3 yes 14.349 254 255
1 13 SER QB 111 no 65.0 5.0 6.408 127.992 121.584 3 1 yes 11.037 59 59
1 14 LEU QB 40 no 65.0 0.5 1.774 383.386 381.612 9 3 yes 11.599 179 180
1 14 LEU QD 52 yes 75.0 11.3 6.309 55.655 49.346 7 1 yes 9.879 61 69
1 15 SER QB 123 no 65.0 3.6 2.934 81.088 78.154 2 1 yes 14.914 39 40
1 17 SER QB 131 no 50.0 3.3 2.372 71.999 69.627 1 0 yes 10.380 20 20
1 18 GLY QA 119 no 60.0 0.2 0.152 80.901 80.749 2 0 yes 8.719 40 40
1 19 GLU QB 90 no 65.0 0.7 1.996 285.104 283.109 4 1 yes 11.325 80 80
1 19 GLU QG 115 no 85.0 16.8 35.224 209.804 174.580 3 2 yes 9.750 46 60
1 21 LEU QB 69 no 100.0 11.7 45.719 390.637 344.918 6 2 yes 11.594 120 120
1 21 LEU QD 110 yes 100.0 66.9 18.710 27.984 9.274 3 1 yes 2.875 21 60
1 22 TYR QB 109 no 100.0 34.7 15.408 44.437 29.029 3 1 yes 4.804 40 47
1 23 HIS QB 108 no 100.0 12.1 13.985 116.033 102.048 3 1 yes 7.078 60 60
1 24 VAL QG 47 yes 100.0 5.7 10.044 174.960 164.916 8 2 yes 8.105 120 136
1 25 LEU QD 16 yes 90.0 23.2 98.889 425.859 326.970 15 8 yes 10.230 224 243
1 26 GLY QA 76 no 100.0 0.1 0.182 124.657 124.475 5 0 yes 7.543 80 100
1 27 LEU QB 80 no 100.0 12.1 13.487 111.848 98.362 5 1 yes 8.113 81 100
1 27 LEU QD 71 yes 100.0 27.2 26.367 97.094 70.727 6 4 yes 6.149 100 100
1 28 ASP QB 56 no 40.0 0.7 1.398 199.295 197.897 7 2 yes 8.434 140 140
1 29 LYS QB 79 yes 100.0 2.7 7.298 269.076 261.778 5 1 yes 11.041 100 100
1 29 LYS QG 105 no 75.0 4.4 8.931 203.842 194.911 3 0 yes 9.979 60 60
1 30 ASN QB 59 yes 90.0 10.0 29.416 295.618 266.201 7 4 yes 11.650 140 140
1 30 ASN QD 78 no 90.0 6.3 15.789 251.252 235.463 5 1 yes 10.058 80 80
1 33 SER QB 126 no 40.0 0.2 0.052 32.439 32.387 2 2 yes 4.739 40 40
1 34 ASP QB 82 no 65.0 9.3 14.013 150.747 136.734 5 3 yes 7.559 80 80
1 35 ASP QB 37 no 45.0 2.2 2.592 120.008 117.417 9 2 yes 5.023 180 180
1 36 ILE QG 49 yes 100.0 8.2 22.150 269.453 247.302 8 3 yes 8.655 160 160
1 37 LYS QB 94 no 100.0 10.8 7.947 73.493 65.546 4 2 yes 5.495 80 80
1 37 LYS QD 64 no 70.0 8.9 11.576 130.052 118.476 6 1 yes 7.213 91 95
1 37 LYS QE 93 no 55.0 0.4 1.244 339.272 338.028 4 2 yes 12.758 80 80
1 37 LYS QG 9 no 55.0 0.4 2.795 768.183 765.388 16 3 yes 11.726 300 300
1 38 LYS QB 13 yes 100.0 14.8 65.966 446.675 380.709 16 8 yes 10.084 300 320
1 38 LYS QG 35 no 100.0 12.5 31.026 247.971 216.945 10 5 yes 7.432 200 200
1 39 SER QB 75 yes 90.0 20.5 20.645 100.908 80.263 5 0 yes 7.971 88 100
1 40 TYR QB 20 yes 100.0 4.9 15.516 318.466 302.951 13 4 yes 8.135 220 220
1 41 ARG QB 81 yes 100.0 9.9 20.165 202.865 182.700 5 2 yes 6.939 100 100
1 41 ARG QD 5 no 70.0 0.3 1.871 717.960 716.089 18 8 yes 10.662 358 360
1 41 ARG QG 3 yes 100.0 7.6 69.376 908.325 838.949 20 7 yes 11.295 377 380
1 42 LYS QB 33 yes 100.0 3.5 10.664 305.470 294.806 10 4 yes 9.248 160 160
1 42 LYS QD 83 yes 100.0 18.7 23.021 122.873 99.852 5 4 yes 7.788 79 84
1 42 LYS QE 125 no 100.0 5.2 1.752 33.916 32.164 2 2 yes 4.676 36 40
1 42 LYS QG 92 yes 100.0 3.9 11.352 288.870 277.518 4 2 yes 10.457 80 80
1 43 LEU QB 63 yes 100.0 19.2 27.322 141.945 114.622 6 1 yes 6.812 98 100
1 43 LEU QD 12 no 100.0 12.7 32.444 255.549 223.105 16 8 yes 6.504 199 203
1 45 LEU QB 30 no 100.0 9.5 23.017 242.722 219.705 11 6 yes 7.164 160 180
1 45 LEU QD 8 no 100.0 2.8 7.709 278.075 270.366 16 2 yes 7.799 180 199
1 46 LYS QB 23 yes 100.0 6.0 14.454 239.829 225.375 12 7 yes 6.578 240 240
1 46 LYS QD 27 yes 100.0 11.2 21.966 196.742 174.776 11 5 yes 8.327 161 198
1 46 LYS QE 32 no 95.0 2.0 4.697 233.180 228.483 10 4 yes 9.961 180 180
1 46 LYS QG 1 no 95.0 1.4 10.624 750.421 739.797 28 16 yes 10.891 521 557
1 47 TYR QB 15 yes 85.0 1.1 4.176 382.046 377.870 15 3 yes 8.473 300 300
1 48 HIS QB 42 no 100.0 18.6 65.809 354.425 288.616 9 6 yes 8.752 140 159
1 49 PRO QB 26 no 100.0 2.2 10.959 491.505 480.546 11 4 yes 11.011 200 220
1 49 PRO QD 39 yes 100.0 1.7 2.366 135.842 133.477 9 3 yes 6.520 180 180
1 50 ASP QB 29 no 85.0 1.2 10.382 900.506 890.124 11 6 yes 11.333 219 220
1 51 LYS QB 4 yes 100.0 9.1 55.989 613.777 557.788 19 8 yes 12.288 360 360
1 51 LYS QD 36 no 95.0 3.5 39.166 1109.183 1070.017 10 7 yes 13.259 180 180
1 51 LYS QE 100 no 100.0 1.5 0.220 15.053 14.833 4 4 yes 2.148 44 61
1 51 LYS QG 14 no 100.0 2.3 20.939 901.250 880.310 16 11 yes 12.116 300 300
1 52 ASN QB 31 no 95.0 9.2 21.815 238.200 216.385 10 2 yes 6.836 179 180
1 52 ASN QD 34 no 95.0 5.4 5.519 102.684 97.165 10 5 yes 5.395 191 198
1 53 PRO QB 38 no 95.0 0.5 3.577 716.653 713.077 9 3 yes 12.381 180 180
1 53 PRO QD 55 yes 100.0 8.9 20.423 229.200 208.777 7 2 yes 10.246 120 134
1 54 ASP QB 70 no 100.0 3.3 13.068 391.715 378.646 6 4 yes 11.465 120 120
1 55 ASN QB 18 no 100.0 5.7 50.383 877.587 827.204 14 7 yes 12.108 260 260
1 56 PRO QB 6 no 100.0 3.8 32.400 847.854 815.453 17 8 yes 12.801 320 320
1 56 PRO QD 11 no 100.0 5.0 57.583 1154.844 1097.261 16 8 yes 14.108 320 320
1 56 PRO QG 10 no 100.0 4.9 55.170 1129.387 1074.218 16 6 yes 14.921 300 309
1 57 GLU QB 68 no 100.0 14.6 20.722 142.076 121.353 6 2 yes 7.203 119 120
1 57 GLU QG 117 yes 100.0 28.1 61.847 219.991 158.144 3 3 yes 6.753 60 60
1 60 ASP QB 74 yes 100.0 8.8 20.353 230.632 210.279 5 0 yes 8.161 100 100
1 61 LYS QB 21 no 100.0 9.0 39.018 435.354 396.336 13 5 yes 9.731 260 260
1 61 LYS QD 98 yes 90.0 13.2 25.558 193.896 168.338 4 3 yes 8.391 80 80
1 61 LYS QE 114 no 70.0 4.4 4.868 110.375 105.507 3 2 yes 7.863 60 60
1 61 LYS QG 97 yes 90.0 14.0 27.643 197.710 170.068 4 3 yes 8.151 80 80
1 62 PHE QB 46 no 85.0 0.5 1.342 253.881 252.539 8 2 yes 9.493 160 160
1 63 LYS QB 54 yes 95.0 6.3 14.470 231.459 216.988 7 2 yes 9.352 140 140
1 63 LYS QE 122 no 70.0 7.1 2.925 40.991 38.066 2 1 yes 5.887 40 40
1 63 LYS QG 22 no 60.0 0.1 0.176 280.404 280.228 12 6 yes 7.139 200 220
1 64 GLU QB 73 yes 100.0 3.1 4.826 155.514 150.688 5 0 yes 7.244 100 100
1 65 ILE QG 89 no 100.0 11.2 6.680 59.809 53.129 4 1 yes 6.049 60 60
1 66 ASN QD 130 yes 100.0 31.0 25.867 83.487 57.620 1 0 yes 8.246 20 20
1 67 ASN QB 129 yes 100.0 44.1 8.866 20.092 11.226 1 0 yes 3.684 20 20
1 67 ASN QD 128 no 100.0 14.3 12.577 87.744 75.167 1 0 yes 9.158 20 20
1 69 HIS QB 77 yes 95.0 4.2 6.372 152.167 145.796 5 1 yes 7.057 100 100
1 71 ILE QG 72 yes 100.0 8.3 7.827 94.615 86.788 5 0 yes 5.009 100 100
1 72 LEU QB 104 no 100.0 17.6 5.422 30.794 25.372 3 0 yes 3.850 60 60
1 72 LEU QD 7 no 75.0 0.9 2.235 242.161 239.926 16 1 yes 8.612 260 280
1 74 ASP QB 2 no 100.0 6.1 23.302 379.341 356.039 21 4 yes 6.527 322 365
1 77 LYS QB 45 no 100.0 21.6 6.522 30.171 23.648 8 0 yes 4.566 60 60
1 77 LYS QE 107 no 40.0 24.4 4.963 20.327 15.364 3 1 yes 4.402 58 60
1 77 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 ARG QB 48 yes 85.0 1.7 4.221 254.893 250.672 8 3 yes 7.547 160 160
1 78 ARG QD 106 yes 95.0 5.0 7.284 145.955 138.671 3 1 yes 8.151 60 60
1 78 ARG QG 28 yes 75.0 12.1 31.680 262.767 231.087 11 6 yes 8.514 203 205
1 79 ASN QB 25 no 100.0 4.6 9.873 214.904 205.032 11 4 yes 6.358 200 200
1 79 ASN QD 51 yes 100.0 10.4 16.778 161.899 145.121 7 1 yes 6.931 100 100
1 81 TYR QB 67 yes 100.0 14.9 16.830 112.681 95.851 6 2 yes 5.713 100 100
1 82 ASP QB 87 no 100.0 2.5 5.952 236.052 230.100 4 0 yes 9.504 80 80
1 83 LYS QB 24 yes 100.0 26.4 87.946 332.535 244.589 11 3 yes 8.634 180 180
1 83 LYS QD 116 yes 100.0 13.6 13.150 96.568 83.418 3 3 yes 5.626 60 60
1 83 LYS QE 121 yes 100.0 34.1 9.117 26.717 17.601 2 1 yes 4.589 20 20
1 83 LYS QG 58 no 55.0 4.9 13.319 271.304 257.986 7 3 yes 9.219 134 140
1 85 GLY QA 44 no 100.0 14.6 6.974 47.797 40.824 8 0 yes 4.662 80 81
1 87 LEU QB 61 no 95.0 1.5 2.727 181.068 178.341 6 0 yes 8.244 81 91
1 87 LEU QD 53 yes 80.0 0.7 0.946 144.039 143.093 7 2 yes 7.492 93 98
1 88 GLY QA 103 yes 100.0 13.3 5.791 43.553 37.762 3 0 yes 5.941 48 56
1 89 LEU QD 91 no 80.0 7.2 2.485 34.480 31.995 4 2 yes 6.241 20 20
1 90 TYR QB 41 yes 100.0 8.6 16.256 188.661 172.404 9 4 yes 6.922 140 160
1 91 VAL QG 102 no 100.0 46.4 25.570 55.091 29.521 3 0 yes 3.855 60 60
1 93 GLU QB 62 no 95.0 7.7 24.668 321.797 297.129 6 1 yes 10.600 120 120
1 93 GLU QG 60 yes 85.0 13.8 20.015 145.209 125.194 6 0 yes 7.904 99 100
1 94 GLN QB 96 yes 100.0 3.6 2.042 56.071 54.029 4 3 yes 7.666 40 40
1 94 GLN QG 86 no 50.0 6.9 7.328 105.798 98.470 4 0 yes 7.690 80 80
1 95 PHE QB 66 no 100.0 17.1 19.861 115.911 96.051 6 2 yes 6.145 104 116
1 96 GLY QA 85 yes 100.0 2.1 1.576 73.740 72.164 4 0 yes 6.966 80 80
1 97 GLU QB 84 no 100.0 18.9 14.706 77.697 62.991 4 0 yes 7.790 41 44
1 98 GLU QB 65 yes 100.0 12.8 50.679 394.783 344.104 6 2 yes 9.083 120 120
1 98 GLU QG 101 no 100.0 15.8 15.872 100.773 84.900 3 0 yes 7.756 60 60
1 99 ASN QB 43 no 100.0 4.2 11.194 264.475 253.281 8 0 yes 7.771 160 160
1 99 ASN QD 113 no 100.0 19.2 18.766 97.738 78.972 3 2 yes 6.194 60 60
1 100 VAL QG 17 yes 100.0 33.8 42.350 125.311 82.960 14 1 yes 5.502 161 185
1 103 TYR QB 120 no 30.0 5.6 5.931 105.348 99.417 2 1 yes 7.260 40 40
1 104 PHE QB 88 no 100.0 31.7 5.504 17.368 11.864 4 1 yes 2.744 40 40
1 105 VAL QG 118 no 90.0 49.3 30.476 61.833 31.356 2 0 yes 6.237 40 40
stop_
save_
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