NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615835 |
5nb9   |
34110 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nb9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 111
_Stereo_assign_list.Swap_percentage 64.9
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 128.714
_Stereo_assign_list.Total_e_high_states 1277.642
_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 HIS QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 136 yes 88.2 98.4 0.543 0.551 0.009 6 0 no 0.141 0 0
1 12 GLN QB 123 yes 100.0 97.4 0.158 0.162 0.004 8 0 no 0.080 0 0
1 12 GLN QG 160 yes 100.0 97.6 2.705 2.770 0.066 3 0 no 0.377 0 0
1 13 ASP QB 78 no 52.9 42.8 0.973 2.274 1.301 18 8 yes 1.721 14 31
1 14 PRO QB 154 yes 100.0 99.8 0.670 0.671 0.001 4 0 no 0.081 0 0
1 14 PRO QD 158 yes 94.1 97.9 0.416 0.425 0.009 4 4 no 0.054 0 0
1 14 PRO QG 171 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 MET QB 150 yes 100.0 97.5 2.086 2.140 0.053 5 3 no 0.261 0 0
1 15 MET QG 111 no 100.0 26.7 0.395 1.481 1.085 11 3 no 0.261 0 0
1 16 GLU QB 170 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 ASN QB 109 yes 100.0 95.9 1.067 1.113 0.045 11 2 no 0.275 0 0
1 18 GLN QB 120 yes 100.0 94.2 1.322 1.404 0.082 9 2 no 0.362 0 0
1 18 GLN QG 165 yes 88.2 99.8 1.359 1.362 0.003 2 0 no 0.124 0 0
1 19 PRO QB 156 yes 100.0 36.8 0.894 2.429 1.536 4 2 no 0.113 0 0
1 19 PRO QD 157 yes 100.0 98.6 1.535 1.557 0.023 4 4 no 0.189 0 0
1 20 LYS QB 93 no 70.6 23.7 0.303 1.282 0.979 15 7 yes 0.888 0 34
1 20 LYS QD 149 yes 100.0 63.8 1.812 2.839 1.026 5 3 no 0.229 0 0
1 20 LYS QE 124 no 52.9 57.0 1.470 2.577 1.107 8 2 yes 1.879 8 40
1 20 LYS QG 104 yes 100.0 98.1 1.806 1.841 0.035 13 8 no 0.249 0 0
1 21 LEU QB 63 no 17.6 58.3 0.178 0.305 0.127 20 9 no 0.818 0 6
1 21 LEU QD 9 no 100.0 28.7 1.195 4.162 2.967 57 20 no 0.818 0 3
1 22 ASN QB 102 no 52.9 2.5 0.010 0.394 0.385 13 7 no 0.938 0 10
1 22 ASN QD 99 no 88.2 88.2 1.246 1.412 0.166 14 10 no 0.647 0 3
1 23 SER QB 144 yes 100.0 100.0 0.453 0.453 0.000 6 2 no 0.000 0 0
1 24 SER QB 168 no 41.2 0.9 0.000 0.035 0.035 2 1 no 0.334 0 0
1 25 LYS QB 141 no 100.0 100.0 0.030 0.030 0.000 6 1 no 0.000 0 0
1 25 LYS QD 113 yes 94.1 86.4 3.541 4.098 0.556 11 6 no 0.114 0 0
1 25 LYS QE 145 yes 100.0 99.0 2.406 2.430 0.024 6 4 no 0.233 0 0
1 25 LYS QG 90 no 29.4 62.6 1.142 1.824 0.682 15 4 yes 1.846 6 23
1 27 VAL QG 6 no 100.0 95.3 45.032 47.237 2.205 61 21 no 0.325 0 0
1 28 ILE QG 45 no 94.1 50.4 0.104 0.206 0.102 27 4 no 0.302 0 0
1 30 PHE QB 51 yes 100.0 100.0 5.121 5.122 0.001 24 6 no 0.044 0 0
1 31 LEU QB 20 yes 100.0 80.6 0.130 0.161 0.031 41 10 no 0.151 0 0
1 31 LEU QD 2 no 100.0 99.1 56.763 57.280 0.517 89 35 no 0.271 0 0
1 33 GLU QB 97 yes 100.0 86.3 7.656 8.876 1.220 14 7 no 0.341 0 0
1 33 GLU QG 86 no 100.0 76.8 0.205 0.267 0.062 16 2 no 0.182 0 0
1 34 ARG QB 19 yes 100.0 93.6 0.394 0.421 0.027 42 9 no 0.219 0 0
1 34 ARG QD 89 yes 100.0 98.3 3.248 3.303 0.055 16 10 no 0.255 0 0
1 34 ARG QG 38 yes 100.0 98.1 3.836 3.909 0.073 30 11 no 0.287 0 0
1 35 PHE QB 33 no 100.0 23.2 0.087 0.375 0.288 32 7 yes 0.529 0 13
1 36 PRO QB 79 no 100.0 92.7 0.130 0.140 0.010 18 10 no 0.115 0 0
1 36 PRO QD 44 no 100.0 58.3 0.169 0.290 0.121 28 14 no 0.306 0 0
1 36 PRO QG 103 yes 100.0 100.0 1.997 1.997 0.000 13 8 no 0.040 0 0
1 37 HIS QB 77 yes 100.0 77.5 0.271 0.350 0.079 18 8 no 0.182 0 0
1 38 CYS QB 28 yes 100.0 97.4 1.178 1.209 0.031 37 13 no 0.179 0 0
1 39 PHE QB 72 yes 82.4 77.1 0.195 0.253 0.058 18 3 no 0.162 0 0
1 40 SER QB 47 yes 100.0 60.7 0.181 0.298 0.117 26 1 no 0.358 0 0
1 42 GLU QB 68 no 100.0 72.7 0.250 0.343 0.094 19 6 no 0.380 0 0
1 42 GLU QG 117 yes 88.2 99.4 3.813 3.835 0.022 9 0 no 0.315 0 0
1 43 GLY QA 75 no 29.4 27.4 0.060 0.220 0.160 18 5 no 0.778 0 4
1 44 GLU QB 132 yes 100.0 99.7 4.623 4.638 0.015 7 1 no 0.262 0 0
1 44 GLU QG 131 yes 100.0 87.8 3.366 3.832 0.466 7 1 no 0.089 0 0
1 47 PRO QB 112 yes 100.0 99.4 5.741 5.776 0.036 11 4 no 0.177 0 0
1 48 LEU QB 60 yes 100.0 93.9 0.522 0.556 0.034 21 10 no 0.082 0 0
1 48 LEU QD 5 no 100.0 98.2 30.341 30.898 0.557 65 23 yes 0.932 0 9
1 49 LYS QB 32 no 58.8 93.4 1.476 1.580 0.104 33 11 yes 1.179 10 21
1 50 ILE QG 71 yes 100.0 99.6 3.160 3.172 0.012 18 0 no 0.243 0 0
1 51 GLY QA 65 yes 100.0 98.3 4.210 4.282 0.073 19 4 no 0.266 0 0
1 52 ILE QG 11 yes 100.0 65.8 4.352 6.610 2.257 55 27 no 0.259 0 0
1 53 PHE QB 21 yes 100.0 84.7 20.897 24.686 3.789 41 12 no 0.297 0 0
1 54 GLN QB 48 no 100.0 54.6 1.401 2.564 1.163 26 10 no 0.246 0 0
1 54 GLN QE 85 yes 88.2 25.6 1.595 6.235 4.639 17 13 no 0.470 0 0
1 54 GLN QG 96 yes 100.0 98.6 11.172 11.330 0.159 14 7 no 0.338 0 0
1 55 ASP QB 25 no 29.4 22.8 0.036 0.160 0.123 38 18 no 0.504 0 1
1 56 LEU QB 12 no 100.0 90.4 7.445 8.233 0.789 54 20 no 0.431 0 0
1 56 LEU QD 4 no 100.0 79.9 14.096 17.638 3.541 69 37 no 0.410 0 0
1 57 VAL QG 3 no 100.0 94.8 45.545 48.039 2.494 84 29 no 0.470 0 0
1 58 ASP QB 57 no 100.0 87.5 6.089 6.963 0.874 22 6 no 0.304 0 0
1 59 ARG QB 92 yes 100.0 94.8 1.781 1.880 0.098 15 5 no 0.296 0 0
1 59 ARG QD 91 yes 100.0 99.8 6.429 6.443 0.014 15 5 no 0.154 0 0
1 60 VAL QG 15 no 100.0 90.6 52.946 58.471 5.525 47 21 no 0.419 0 0
1 62 GLY QA 59 yes 100.0 86.6 0.689 0.795 0.106 21 2 no 0.268 0 0
1 63 GLU QB 114 yes 100.0 93.0 0.444 0.478 0.034 10 1 no 0.207 0 0
1 63 GLU QG 125 yes 100.0 98.2 2.610 2.657 0.047 8 3 no 0.237 0 0
1 64 MET QB 121 yes 100.0 93.5 2.882 3.083 0.201 9 4 no 0.438 0 0
1 64 MET QG 161 no 70.6 95.6 0.261 0.273 0.012 3 1 no 0.721 0 5
1 65 ASN QB 24 yes 100.0 51.7 0.876 1.695 0.819 38 13 no 0.938 0 12
1 65 ASN QD 50 yes 94.1 69.5 0.983 1.413 0.431 25 16 no 0.357 0 0
1 66 LEU QB 31 yes 100.0 80.9 0.856 1.057 0.201 34 13 no 0.377 0 0
1 66 LEU QD 10 no 100.0 96.4 51.822 53.777 1.955 56 24 no 0.377 0 0
1 67 SER QB 108 yes 100.0 94.8 0.586 0.618 0.032 11 0 no 0.192 0 0
1 68 LYS QB 62 yes 100.0 67.3 4.030 5.988 1.958 20 6 no 0.366 0 0
1 68 LYS QD 88 yes 100.0 94.0 3.159 3.361 0.201 16 5 no 0.366 0 0
1 68 LYS QE 162 yes 94.1 100.0 0.608 0.608 0.000 3 3 no 0.050 0 0
1 70 GLN QB 84 no 76.5 57.0 1.188 2.086 0.898 17 11 no 0.721 0 14
1 70 GLN QE 39 yes 100.0 39.9 1.454 3.646 2.192 30 26 no 0.817 0 3
1 70 GLN QG 52 yes 100.0 97.2 3.110 3.201 0.091 24 12 no 0.208 0 0
1 71 LEU QB 18 yes 100.0 97.4 9.422 9.677 0.255 43 18 no 0.217 0 0
1 71 LEU QD 14 no 100.0 99.6 60.182 60.408 0.226 50 20 no 0.419 0 0
1 72 ARG QB 74 yes 100.0 92.9 11.035 11.876 0.841 18 4 no 0.115 0 0
1 72 ARG QD 127 yes 100.0 99.5 5.279 5.304 0.025 8 4 no 0.106 0 0
1 72 ARG QG 76 yes 100.0 80.6 5.652 7.010 1.358 18 7 no 0.336 0 0
1 73 SER QB 107 yes 100.0 85.7 1.474 1.720 0.246 12 1 no 0.433 0 0
1 75 LEU QB 87 yes 100.0 94.8 1.295 1.366 0.071 16 3 no 0.183 0 0
1 75 LEU QD 8 no 100.0 92.2 22.472 24.362 1.890 61 28 no 0.548 0 1
1 76 ARG QB 143 yes 100.0 99.8 5.265 5.278 0.013 6 2 no 0.279 0 0
1 76 ARG QD 118 yes 100.0 91.7 17.006 18.555 1.549 9 1 no 0.352 0 0
1 77 LEU QB 42 no 100.0 28.1 0.050 0.176 0.127 28 5 no 0.287 0 0
1 77 LEU QD 23 no 100.0 96.5 26.307 27.265 0.958 38 12 no 0.198 0 0
1 78 TYR QB 73 yes 100.0 97.9 2.409 2.460 0.051 18 4 no 0.189 0 0
1 80 SER QB 164 yes 100.0 99.8 0.316 0.317 0.001 2 0 no 0.095 0 0
1 81 SER QB 70 yes 100.0 99.6 7.881 7.910 0.029 18 0 no 0.170 0 0
1 82 TRP QB 80 no 100.0 68.0 0.122 0.180 0.058 17 1 no 0.272 0 0
1 83 ARG QB 64 yes 100.0 87.8 2.357 2.684 0.327 19 4 no 0.428 0 0
1 83 ARG QD 129 yes 76.5 98.4 0.792 0.804 0.013 8 6 no 0.159 0 0
1 83 ARG QG 155 no 64.7 96.9 0.222 0.229 0.007 4 2 no 0.773 0 9
1 84 TYR QB 41 no 94.1 55.5 0.023 0.042 0.019 28 0 no 0.195 0 0
1 85 LEU QB 49 yes 100.0 97.0 4.369 4.503 0.134 25 4 no 0.345 0 0
1 85 LEU QD 29 no 100.0 85.0 18.733 22.028 3.295 35 6 no 0.311 0 0
1 86 TYR QB 36 yes 100.0 31.5 0.735 2.332 1.598 30 6 no 0.294 0 0
1 87 GLY QA 56 no 100.0 69.2 3.591 5.187 1.596 22 3 yes 0.975 0 28
1 88 VAL QG 30 no 100.0 94.8 33.647 35.510 1.863 34 6 no 0.197 0 0
1 90 PRO QB 67 yes 100.0 68.7 3.649 5.310 1.661 19 6 no 0.399 0 0
1 91 GLY QA 27 no 100.0 30.4 4.918 16.178 11.260 38 20 no 0.623 0 8
1 94 ARG QB 116 no 100.0 99.1 0.053 0.053 0.000 10 4 no 0.054 0 0
1 94 ARG QD 126 yes 100.0 97.6 1.467 1.504 0.037 8 4 no 0.195 0 0
1 95 VAL QG 7 no 100.0 99.3 24.194 24.362 0.169 61 22 no 0.309 0 0
1 97 LEU QB 37 no 88.2 52.2 0.120 0.230 0.110 30 7 no 0.434 0 0
1 97 LEU QD 1 no 100.0 97.5 78.574 80.587 2.013 102 43 no 0.398 0 0
1 98 ASP QB 43 no 58.8 49.1 0.158 0.322 0.164 28 14 yes 0.609 0 21
1 99 GLY QA 35 no 100.0 72.3 1.179 1.630 0.451 31 12 no 0.609 0 4
1 100 ASN QB 26 no 100.0 90.1 1.204 1.337 0.132 38 19 no 0.609 0 1
1 100 ASN QD 58 yes 82.4 29.3 0.169 0.578 0.409 22 20 no 0.266 0 0
1 101 PRO QB 66 yes 100.0 86.9 0.815 0.938 0.123 19 5 no 0.234 0 0
1 101 PRO QD 55 yes 100.0 47.3 0.785 1.657 0.872 24 13 no 0.185 0 0
1 101 PRO QG 130 yes 100.0 97.6 0.781 0.800 0.019 8 8 no 0.111 0 0
1 102 CYS QB 34 yes 100.0 93.4 1.394 1.493 0.099 32 12 no 0.274 0 0
1 103 GLY QA 83 no 82.4 41.5 0.061 0.148 0.086 17 7 no 0.379 0 0
1 104 GLU QB 115 yes 100.0 97.2 9.314 9.578 0.264 10 3 no 0.623 0 8
1 104 GLU QG 98 yes 100.0 97.5 9.805 10.057 0.252 14 8 no 0.399 0 0
1 105 LEU QB 22 yes 100.0 39.7 3.363 8.470 5.108 39 19 no 0.368 0 0
1 105 LEU QD 17 no 100.0 95.6 19.749 20.649 0.899 44 12 no 0.441 0 0
1 106 ASP QB 61 yes 100.0 98.3 1.473 1.500 0.026 20 2 no 0.125 0 0
1 107 GLU QB 153 yes 100.0 99.8 6.756 6.769 0.013 4 0 no 0.109 0 0
1 107 GLU QG 135 yes 94.1 96.0 1.168 1.216 0.048 6 0 no 0.258 0 0
1 108 GLN QB 122 no 70.6 13.1 0.002 0.015 0.013 8 0 no 0.189 0 0
1 108 GLN QG 169 yes 100.0 96.6 1.254 1.298 0.044 1 0 no 0.226 0 0
1 109 HIS QB 40 yes 100.0 99.1 21.962 22.167 0.205 29 9 no 0.238 0 0
1 110 VAL QG 13 no 100.0 74.1 19.955 26.927 6.972 53 13 no 0.252 0 0
1 111 GLU QB 81 no 100.0 35.1 1.360 3.880 2.520 17 3 no 0.543 0 3
1 111 GLU QG 167 yes 100.0 97.3 2.323 2.388 0.065 2 1 no 0.297 0 0
1 112 HIS QB 95 yes 100.0 99.2 11.368 11.457 0.088 14 0 no 0.318 0 0
1 114 ARG QB 140 yes 100.0 99.2 0.904 0.912 0.007 6 1 no 0.113 0 0
1 115 LYS QB 139 yes 100.0 99.7 7.125 7.147 0.022 6 1 no 0.161 0 0
1 115 LYS QE 163 yes 100.0 98.5 2.558 2.596 0.039 2 0 no 0.204 0 0
1 115 LYS QG 142 yes 100.0 99.5 1.903 1.912 0.010 6 2 no 0.114 0 0
1 116 GLN QE 69 yes 100.0 73.2 12.327 16.834 4.507 19 11 no 0.250 0 0
1 116 GLN QG 82 yes 100.0 90.2 11.029 12.224 1.195 17 7 no 0.163 0 0
1 117 LEU QB 101 yes 100.0 89.4 1.927 2.156 0.230 13 7 no 0.300 0 0
1 117 LEU QD 16 no 100.0 90.7 47.848 52.757 4.909 46 14 no 0.405 0 0
1 119 GLU QB 119 yes 100.0 99.9 10.044 10.055 0.011 9 2 no 0.133 0 0
1 119 GLU QG 138 yes 100.0 99.2 4.174 4.207 0.033 6 1 no 0.232 0 0
1 121 LYS QB 54 yes 100.0 67.4 14.577 21.641 7.064 24 13 no 0.263 0 0
1 121 LYS QD 128 yes 100.0 99.6 7.699 7.731 0.031 8 6 no 0.178 0 0
1 121 LYS QE 94 yes 100.0 94.4 11.474 12.158 0.684 15 9 no 0.263 0 0
1 121 LYS QG 53 yes 76.5 31.8 1.352 4.248 2.896 24 13 no 0.347 0 0
1 123 ARG QB 100 yes 100.0 98.0 8.055 8.216 0.161 13 2 no 0.164 0 0
1 123 ARG QD 110 yes 100.0 78.8 2.456 3.118 0.661 11 3 no 0.121 0 0
1 123 ARG QG 137 yes 100.0 98.5 3.333 3.383 0.050 6 1 no 0.176 0 0
1 124 VAL QG 46 no 100.0 99.4 29.280 29.453 0.173 26 0 no 0.381 0 0
1 125 GLN QB 152 yes 100.0 70.3 0.117 0.166 0.049 4 0 no 0.254 0 0
1 125 GLN QG 106 yes 100.0 99.0 7.634 7.708 0.074 12 0 no 0.189 0 0
1 127 GLN QB 134 yes 100.0 98.5 4.287 4.352 0.065 6 0 no 0.290 0 0
1 127 GLN QG 159 yes 100.0 98.5 1.646 1.671 0.025 3 0 no 0.188 0 0
1 128 ARG QB 147 yes 100.0 72.5 3.716 5.127 1.411 5 2 no 0.234 0 0
1 128 ARG QD 148 yes 100.0 99.1 2.890 2.916 0.026 5 3 no 0.192 0 0
1 128 ARG QG 146 yes 100.0 96.7 4.628 4.786 0.158 5 1 no 0.192 0 0
1 130 GLU QG 151 yes 100.0 99.8 4.663 4.670 0.007 4 0 no 0.179 0 0
1 132 GLN QB 105 yes 100.0 99.8 6.105 6.116 0.011 12 0 no 0.126 0 0
1 132 GLN QG 133 yes 100.0 99.3 1.855 1.868 0.013 6 0 no 0.142 0 0
stop_
save_
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