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 |
|
|
604252 |
2nd9   |
26052 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nd9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 63
_Stereo_assign_list.Swap_percentage 38.2
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 17.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 73.976
_Stereo_assign_list.Total_e_high_states 1045.823
_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 10 LYS QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 165 no 70.0 46.8 0.324 0.692 0.368 1 1 yes 1.512 5 7
1 12 ILE QG 125 no 90.0 61.9 0.061 0.099 0.038 10 1 no 0.588 0 2
1 13 GLU QB 129 no 35.0 21.8 0.054 0.249 0.195 10 4 no 0.640 0 2
1 13 GLU QG 128 no 85.0 81.7 3.479 4.257 0.778 10 4 yes 1.822 6 8
1 16 GLN QB 152 no 100.0 97.8 0.368 0.376 0.008 5 1 no 0.126 0 0
1 21 ASN QB 149 yes 100.0 98.0 3.109 3.173 0.064 6 2 no 0.306 0 0
1 21 ASN QD 98 no 100.0 77.4 8.028 10.370 2.342 17 7 no 0.303 0 0
1 22 GLN QB 94 no 100.0 83.4 0.428 0.513 0.085 17 3 no 0.296 0 0
1 22 GLN QE 85 yes 100.0 75.9 3.682 4.852 1.170 20 9 no 0.882 0 1
1 22 GLN QG 157 yes 95.0 97.2 1.444 1.485 0.041 3 1 no 0.882 0 1
1 24 ASP QB 67 no 90.0 77.6 5.356 6.899 1.543 23 12 yes 1.650 3 7
1 25 VAL QG 32 yes 85.0 81.5 26.299 32.256 5.957 29 19 yes 2.477 34 49
1 26 ASP QB 164 no 35.0 48.3 0.001 0.001 0.001 1 0 no 0.082 0 0
1 27 ASP QB 116 no 100.0 95.9 2.361 2.462 0.101 14 9 no 0.231 0 0
1 28 PHE QB 33 no 100.0 96.5 2.455 2.543 0.088 28 9 no 0.263 0 0
1 29 ASN QB 143 no 100.0 95.3 10.337 10.843 0.507 7 2 no 0.217 0 0
1 29 ASN QD 82 no 100.0 84.5 3.291 3.893 0.602 20 7 no 0.129 0 0
1 31 LEU QB 37 no 100.0 93.5 2.394 2.561 0.168 27 9 no 0.459 0 0
1 32 TYR QB 20 no 100.0 92.8 1.916 2.063 0.148 33 11 no 0.326 0 0
1 33 ASP QB 101 no 100.0 97.4 4.523 4.645 0.122 16 7 no 0.316 0 0
1 35 PHE QB 63 yes 100.0 96.8 1.878 1.939 0.061 24 12 no 0.217 0 0
1 36 TYR QB 25 no 100.0 62.3 0.838 1.346 0.508 31 12 no 0.337 0 0
1 38 ASN QB 145 no 90.0 62.3 0.003 0.004 0.002 7 4 no 0.128 0 0
1 38 ASN QD 146 no 90.0 93.4 1.179 1.262 0.083 7 5 no 0.979 0 2
1 39 SER QB 135 yes 100.0 90.5 0.361 0.399 0.038 8 3 no 0.207 0 0
1 40 ASN QB 107 no 65.0 10.7 0.005 0.051 0.046 15 5 no 0.237 0 0
1 40 ASN QD 142 no 100.0 97.7 0.053 0.054 0.001 7 2 no 0.348 0 0
1 41 LYS QB 84 yes 100.0 86.3 1.083 1.255 0.171 20 9 no 0.408 0 0
1 41 LYS QD 104 yes 100.0 79.7 0.594 0.746 0.152 16 11 no 0.286 0 0
1 41 LYS QE 62 yes 95.0 65.7 1.642 2.499 0.857 24 12 yes 1.085 2 2
1 41 LYS QG 31 no 100.0 74.2 2.732 3.685 0.952 29 17 no 0.344 0 0
1 44 LEU QB 49 no 100.0 95.5 1.909 1.998 0.089 25 11 no 0.338 0 0
1 44 LEU QD 2 no 100.0 97.9 46.152 47.146 0.994 76 47 no 0.366 0 0
1 45 LYS QB 39 no 100.0 94.2 2.008 2.133 0.124 27 11 no 0.289 0 0
1 45 LYS QG 75 yes 80.0 69.3 2.042 2.949 0.907 21 6 yes 1.337 4 17
1 46 ASN QB 66 no 85.0 76.7 1.431 1.866 0.435 23 9 yes 1.189 5 5
1 46 ASN QD 61 no 90.0 78.0 0.804 1.031 0.227 24 12 no 0.971 0 4
1 48 GLN QB 100 no 100.0 91.1 0.490 0.538 0.048 16 6 no 0.222 0 0
1 48 GLN QE 86 yes 100.0 24.7 0.481 1.952 1.471 20 10 yes 1.476 18 22
1 48 GLN QG 53 yes 100.0 85.8 4.519 5.268 0.749 25 16 no 0.572 0 1
1 49 PHE QB 74 no 100.0 98.7 2.520 2.554 0.034 21 6 no 0.194 0 0
1 50 ASP QB 124 no 100.0 97.6 0.279 0.286 0.007 10 1 no 0.107 0 0
1 51 LYS QB 64 yes 100.0 98.7 1.591 1.612 0.021 24 13 no 0.163 0 0
1 51 LYS QD 110 no 30.0 50.1 0.769 1.535 0.766 15 10 yes 1.094 5 12
1 51 LYS QE 158 no 55.0 35.8 0.622 1.736 1.114 3 2 yes 1.146 2 23
1 51 LYS QG 83 yes 100.0 94.8 4.051 4.271 0.221 20 9 no 0.391 0 0
1 52 LEU QB 27 no 100.0 94.6 2.600 2.747 0.147 30 12 no 0.388 0 0
1 52 LEU QD 8 no 100.0 98.9 15.965 16.137 0.171 43 23 no 0.388 0 0
1 54 GLN QB 50 yes 100.0 92.2 3.034 3.292 0.258 25 13 no 0.895 0 6
1 54 GLN QE 69 no 100.0 66.8 1.405 2.105 0.700 23 18 yes 1.735 6 6
1 54 GLN QG 35 yes 95.0 85.4 7.280 8.521 1.242 28 18 yes 1.332 9 12
1 55 LEU QB 22 no 100.0 94.1 3.303 3.509 0.207 33 14 no 0.273 0 0
1 55 LEU QD 7 no 100.0 99.7 50.440 50.591 0.150 53 27 no 0.319 0 0
1 56 LYS QB 48 yes 100.0 99.8 5.043 5.053 0.010 25 10 no 0.107 0 0
1 56 LYS QD 52 yes 100.0 89.2 1.310 1.469 0.159 25 15 no 0.373 0 0
1 56 LYS QE 162 no 90.0 19.0 0.004 0.020 0.016 2 2 no 0.293 0 0
1 56 LYS QG 119 no 100.0 99.3 4.058 4.088 0.030 13 9 no 0.293 0 0
1 58 LEU QB 60 no 100.0 80.7 0.231 0.286 0.055 24 11 no 0.253 0 0
1 58 LEU QD 19 no 100.0 97.0 48.435 49.916 1.481 34 22 no 0.459 0 0
1 59 LEU QB 34 yes 100.0 92.9 2.573 2.771 0.198 28 10 no 0.149 0 0
1 59 LEU QD 1 no 100.0 95.8 32.505 33.943 1.438 79 44 no 0.350 0 0
1 60 ASP QB 92 yes 100.0 88.0 1.832 2.083 0.251 18 7 no 0.381 0 0
1 61 LYS QB 103 yes 100.0 97.8 4.730 4.838 0.108 16 8 no 0.322 0 0
1 61 LYS QG 109 no 100.0 93.3 3.826 4.099 0.273 15 8 no 0.406 0 0
1 62 LEU QB 29 no 100.0 98.3 2.320 2.361 0.041 29 11 no 0.260 0 0
1 62 LEU QD 4 no 100.0 97.1 42.494 43.784 1.290 59 27 yes 1.228 3 3
1 63 GLU QB 130 yes 100.0 99.4 7.817 7.865 0.048 10 5 no 0.258 0 0
1 63 GLU QG 87 no 75.0 82.0 2.331 2.843 0.512 19 7 yes 1.044 4 10
1 64 GLY QA 133 yes 100.0 94.6 0.403 0.426 0.023 8 0 no 0.171 0 0
1 65 SER QB 56 yes 100.0 87.7 2.247 2.561 0.314 24 7 no 0.347 0 0
1 66 ARG QB 115 yes 100.0 95.3 1.882 1.975 0.094 14 5 no 0.347 0 0
1 66 ARG QG 161 no 100.0 36.4 0.022 0.061 0.039 2 2 no 0.315 0 0
1 67 GLU QB 38 no 95.0 47.4 1.890 3.986 2.096 27 11 no 0.377 0 0
1 67 GLU QG 78 no 65.0 15.6 0.222 1.422 1.200 21 9 yes 1.429 7 14
1 68 HIS QB 21 no 100.0 98.2 9.269 9.439 0.170 33 12 no 0.268 0 0
1 70 LEU QB 72 no 100.0 97.2 4.906 5.049 0.142 22 8 no 0.315 0 0
1 70 LEU QD 88 no 100.0 89.2 9.061 10.156 1.095 19 10 yes 1.143 3 3
1 72 LYS QB 24 no 100.0 97.7 7.419 7.593 0.175 33 20 no 0.202 0 0
1 72 LYS QD 112 no 100.0 81.2 0.504 0.621 0.117 15 11 no 0.320 0 0
1 72 LYS QG 59 no 100.0 94.6 2.861 3.025 0.164 24 11 no 0.309 0 0
1 74 LYS QB 43 no 100.0 98.1 3.628 3.698 0.070 26 7 no 0.397 0 0
1 74 LYS QD 68 yes 100.0 90.1 2.120 2.354 0.234 23 13 no 0.325 0 0
1 74 LYS QE 93 yes 85.0 82.0 4.662 5.686 1.025 18 9 yes 1.496 3 12
1 74 LYS QG 80 no 100.0 61.8 1.866 3.018 1.152 21 11 no 0.620 0 1
1 75 TYR QB 12 no 100.0 92.1 5.289 5.741 0.452 39 16 no 0.277 0 0
1 76 ASP QB 114 yes 100.0 97.7 2.210 2.261 0.051 14 1 no 0.211 0 0
1 77 SER QB 106 yes 100.0 93.7 6.480 6.914 0.435 15 4 no 0.236 0 0
1 78 LEU QB 23 no 100.0 53.2 3.746 7.047 3.301 33 18 no 0.236 0 0
1 78 LEU QD 3 no 100.0 97.7 37.497 38.368 0.871 72 41 no 0.280 0 0
1 81 GLN QB 79 yes 100.0 96.4 1.215 1.261 0.046 21 11 no 0.229 0 0
1 81 GLN QE 9 yes 100.0 96.5 6.592 6.834 0.242 42 22 no 0.284 0 0
1 81 GLN QG 14 no 100.0 97.7 3.253 3.332 0.078 37 18 no 0.204 0 0
1 82 ILE QG 77 yes 100.0 99.0 2.723 2.751 0.028 21 9 no 0.237 0 0
1 83 LYS QB 140 yes 100.0 99.8 9.543 9.562 0.019 7 0 no 0.120 0 0
1 83 LYS QD 91 yes 100.0 91.1 1.464 1.607 0.143 18 6 no 0.211 0 0
1 83 LYS QE 160 no 65.0 74.1 1.238 1.671 0.433 2 1 yes 1.070 4 8
1 83 LYS QG 138 no 100.0 97.6 2.690 2.755 0.065 8 4 no 0.505 0 1
1 85 ILE QG 73 no 100.0 98.8 4.268 4.319 0.051 21 6 no 0.169 0 0
1 86 GLN QB 65 no 100.0 98.1 2.758 2.810 0.052 23 7 no 0.230 0 0
1 86 GLN QE 40 yes 100.0 94.0 2.143 2.280 0.137 27 14 no 0.267 0 0
1 86 GLN QG 30 yes 100.0 78.8 1.544 1.959 0.415 29 13 no 0.222 0 0
1 87 ASP QB 46 yes 100.0 96.4 7.068 7.332 0.265 25 9 no 0.325 0 0
1 88 VAL QG 10 no 100.0 96.0 15.935 16.596 0.661 41 16 no 0.245 0 0
1 89 ASN QB 15 yes 100.0 99.0 4.295 4.340 0.045 36 15 no 0.206 0 0
1 89 ASN QD 16 yes 100.0 89.6 4.497 5.020 0.522 36 17 no 0.363 0 0
1 91 GLN QB 123 no 100.0 100.0 1.995 1.996 0.001 11 5 no 0.000 0 0
1 91 GLN QE 42 no 100.0 93.8 3.722 3.968 0.247 26 7 no 0.382 0 0
1 91 GLN QG 58 no 100.0 91.4 0.972 1.063 0.091 24 11 no 0.243 0 0
1 92 PHE QB 17 yes 100.0 91.4 3.420 3.741 0.322 34 2 no 0.176 0 0
1 93 GLU QB 108 yes 100.0 95.5 3.941 4.125 0.184 15 7 no 0.330 0 0
1 93 GLU QG 47 yes 100.0 97.0 7.541 7.776 0.234 25 10 no 0.290 0 0
1 94 LYS QB 151 no 75.0 71.6 0.585 0.818 0.233 6 3 no 0.667 0 6
1 95 PRO QB 26 no 100.0 82.2 1.484 1.805 0.321 31 21 no 0.250 0 0
1 95 PRO QD 111 yes 100.0 88.6 2.884 3.257 0.373 15 11 no 0.667 0 6
1 95 PRO QG 113 yes 100.0 86.0 0.827 0.961 0.134 15 14 no 0.330 0 0
1 97 ILE QG 55 yes 100.0 99.1 4.699 4.741 0.041 24 7 no 0.160 0 0
1 98 VAL QG 99 no 100.0 96.2 52.350 54.393 2.042 17 12 no 0.274 0 0
1 99 ASP QB 127 no 95.0 87.6 0.654 0.746 0.093 10 4 no 0.783 0 1
1 100 GLY QA 44 no 100.0 98.0 2.904 2.965 0.060 26 8 no 0.170 0 0
1 101 VAL QG 120 no 100.0 98.9 14.967 15.126 0.159 12 7 no 0.279 0 0
1 102 LEU QB 45 no 100.0 94.0 3.847 4.094 0.247 26 20 no 0.288 0 0
1 102 LEU QD 5 no 100.0 99.2 62.185 62.710 0.526 56 19 yes 0.671 0 10
1 103 ASP QB 96 no 100.0 94.2 2.151 2.284 0.133 17 5 no 0.296 0 0
1 105 ASN QB 122 no 95.0 72.8 0.371 0.510 0.139 11 5 no 0.464 0 0
1 105 ASN QD 137 no 100.0 99.1 2.775 2.799 0.025 8 4 no 0.371 0 0
1 107 LYS QB 71 no 95.0 69.3 0.438 0.631 0.194 22 8 no 0.868 0 2
1 107 LYS QE 156 no 70.0 61.8 2.432 3.934 1.502 3 1 yes 1.878 30 30
1 107 LYS QG 155 yes 95.0 93.7 3.685 3.934 0.249 3 0 yes 1.204 1 3
1 109 LYS QB 90 yes 100.0 71.2 4.967 6.972 2.005 18 5 no 0.202 0 0
1 109 LYS QE 148 yes 100.0 99.5 8.565 8.611 0.046 6 2 no 0.228 0 0
1 109 LYS QG 57 yes 100.0 99.3 5.312 5.349 0.037 24 8 no 0.166 0 0
1 110 SER QB 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 ASP QB 131 yes 85.0 62.5 0.376 0.602 0.226 9 1 no 0.743 0 3
1 113 LYS QB 132 yes 100.0 51.8 0.594 1.146 0.552 9 4 no 0.266 0 0
1 113 LYS QG 147 yes 100.0 98.4 0.864 0.879 0.014 6 2 no 0.149 0 0
1 114 PHE QB 70 no 100.0 98.7 2.343 2.373 0.030 22 4 no 0.146 0 0
1 116 ASP QB 126 yes 90.0 91.1 2.753 3.022 0.269 10 3 no 0.948 0 6
1 117 ILE QG 95 no 100.0 90.2 1.698 1.882 0.184 17 4 no 0.321 0 0
1 118 LYS QB 153 yes 100.0 99.8 1.908 1.911 0.003 4 2 no 0.135 0 0
1 118 LYS QD 136 yes 80.0 62.9 0.356 0.565 0.209 8 4 no 0.272 0 0
1 118 LYS QG 121 no 100.0 82.0 1.295 1.580 0.285 11 2 no 0.351 0 0
1 120 GLY QA 141 no 100.0 80.1 2.308 2.882 0.575 7 1 no 0.365 0 0
1 121 ASN QB 51 yes 100.0 96.6 2.289 2.370 0.081 25 14 no 0.250 0 0
1 121 ASN QD 11 no 100.0 98.1 5.904 6.017 0.113 40 24 no 0.284 0 0
1 123 GLU QB 144 yes 100.0 99.3 3.198 3.222 0.024 7 3 no 0.169 0 0
1 123 GLU QG 139 yes 90.0 86.5 6.227 7.196 0.968 7 0 yes 1.656 10 14
1 124 LEU QB 36 yes 100.0 95.4 2.043 2.142 0.098 28 20 no 0.500 0 1
1 124 LEU QD 6 no 100.0 94.3 64.426 68.309 3.884 55 26 no 0.328 0 0
1 125 ASP QB 97 no 70.0 67.9 1.235 1.818 0.583 17 7 yes 1.045 3 11
1 126 LYS QB 118 yes 100.0 97.9 5.877 6.005 0.128 13 7 no 0.301 0 0
1 126 LYS QD 154 no 85.0 34.1 0.028 0.081 0.053 4 3 no 0.500 0 1
1 126 LYS QG 102 yes 100.0 97.6 4.428 4.536 0.108 16 8 no 0.233 0 0
1 127 VAL QG 13 no 100.0 99.4 33.276 33.474 0.198 38 19 no 0.284 0 0
1 128 LEU QB 76 no 100.0 95.8 3.235 3.376 0.141 21 9 no 0.334 0 0
1 128 LEU QD 89 yes 100.0 99.7 4.108 4.120 0.013 18 2 no 0.126 0 0
1 129 ASP QB 81 no 100.0 79.1 5.149 6.506 1.357 20 7 yes 1.045 11 12
1 130 LYS QB 41 no 100.0 83.3 3.760 4.513 0.753 27 16 no 0.391 0 0
1 130 LYS QD 150 no 40.0 15.7 0.263 1.670 1.407 6 3 yes 0.785 0 12
1 130 LYS QG 117 no 100.0 69.7 0.991 1.422 0.431 14 11 yes 0.782 0 12
1 132 ILE QG 54 yes 100.0 95.6 3.140 3.286 0.146 24 5 no 0.253 0 0
1 133 SER QB 134 no 50.0 38.0 0.560 1.472 0.912 8 1 yes 1.157 10 20
1 134 LEU QB 18 no 100.0 78.1 2.627 3.362 0.735 34 15 yes 1.111 10 10
1 134 LEU QD 28 no 100.0 98.9 21.041 21.285 0.243 29 8 no 0.279 0 0
1 135 GLY QA 105 no 100.0 99.4 0.979 0.985 0.006 15 3 no 0.055 0 0
stop_
save_
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