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 |
|
|
634430 |
6do6   |
30477 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6do6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 31.4
_Stereo_assign_list.Deassign_count 52
_Stereo_assign_list.Deassign_percentage 32.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 136.102
_Stereo_assign_list.Total_e_high_states 611.955
_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 7 VAL QG 131 no 60.0 7.8 0.205 2.616 2.411 8 1 yes 2.127 6 11
1 10 SER QB 136 no 70.0 14.8 0.112 0.760 0.648 8 3 no 0.802 0 3
1 12 SER QB 135 no 80.0 49.5 0.240 0.484 0.244 8 2 no 0.813 0 5
1 13 GLY QA 110 no 100.0 89.9 0.199 0.222 0.022 10 2 no 0.432 0 0
1 14 LYS QD 156 no 50.0 62.7 1.286 2.052 0.765 4 2 yes 1.596 8 12
1 14 LYS QG 32 no 50.0 11.9 0.057 0.480 0.423 17 5 yes 1.133 2 5
1 15 TYR QB 26 no 100.0 76.4 2.338 3.061 0.723 18 7 yes 1.599 3 6
1 16 GLN QB 123 no 100.0 99.4 0.885 0.891 0.005 9 2 no 0.216 0 0
1 16 GLN QE 113 yes 90.0 59.3 0.438 0.739 0.301 10 4 no 0.714 0 2
1 16 GLN QG 40 no 100.0 82.5 2.530 3.068 0.538 16 6 no 0.224 0 0
1 17 LEU QB 91 yes 100.0 99.4 1.887 1.898 0.012 12 4 no 0.267 0 0
1 17 LEU QD 11 no 90.0 78.9 9.452 11.976 2.523 25 12 yes 2.177 3 11
1 18 GLN QB 74 no 90.0 94.0 2.558 2.721 0.163 13 2 no 0.535 0 1
1 18 GLN QE 27 no 20.0 7.3 0.119 1.632 1.513 18 8 yes 1.125 3 23
1 19 SER QB 59 yes 90.0 70.4 1.533 2.177 0.644 14 2 yes 1.673 1 7
1 20 GLN QB 145 no 100.0 99.4 1.259 1.267 0.008 7 2 no 0.191 0 0
1 20 GLN QE 94 no 90.0 82.4 1.028 1.247 0.219 12 7 no 0.681 0 3
1 20 GLN QG 81 yes 100.0 88.4 1.834 2.074 0.240 13 5 no 0.657 0 3
1 21 GLU QB 65 no 40.0 47.1 1.146 2.432 1.285 14 6 yes 1.773 3 11
1 22 ASN QB 25 yes 100.0 94.0 3.277 3.486 0.209 18 5 no 0.477 0 0
1 22 ASN QD 9 yes 90.0 10.0 0.192 1.922 1.730 25 7 yes 2.032 3 11
1 23 PHE QB 80 yes 100.0 98.9 7.141 7.222 0.081 13 5 no 0.401 0 0
1 24 GLU QB 75 no 100.0 64.9 4.377 6.740 2.363 13 3 no 0.444 0 0
1 24 GLU QG 20 no 90.0 64.7 3.565 5.513 1.948 19 4 yes 1.107 1 5
1 26 PHE QB 46 yes 100.0 100.0 0.989 0.989 0.000 15 0 no 0.000 0 0
1 27 MET QB 29 yes 100.0 89.9 5.407 6.016 0.609 17 4 no 0.648 0 1
1 28 LYS QG 129 no 100.0 95.2 0.017 0.017 0.001 8 0 no 0.067 0 0
1 30 ILE QG 73 no 100.0 100.0 1.131 1.131 0.000 13 2 no 0.000 0 0
1 31 GLY QA 153 yes 100.0 100.0 1.927 1.928 0.000 5 1 no 0.046 0 0
1 32 LEU QB 55 no 100.0 77.8 2.476 3.181 0.706 15 10 no 0.648 0 1
1 32 LEU QD 7 yes 100.0 94.7 25.960 27.425 1.466 31 15 yes 1.298 4 11
1 33 PRO QB 134 no 70.0 21.9 0.396 1.806 1.410 8 2 yes 1.252 10 18
1 33 PRO QD 44 no 100.0 70.0 5.776 8.253 2.478 16 10 no 0.316 0 0
1 33 PRO QG 124 no 100.0 94.1 5.110 5.430 0.321 9 5 no 0.326 0 0
1 34 GLU QB 128 no 20.0 5.5 0.018 0.320 0.303 8 0 no 0.852 0 4
1 35 GLU QB 51 no 100.0 86.6 2.022 2.335 0.313 15 4 no 0.448 0 0
1 35 GLU QG 103 no 60.0 7.9 0.099 1.249 1.150 11 5 no 0.650 0 2
1 36 LEU QB 35 no 70.0 1.0 0.014 1.435 1.421 17 11 yes 1.281 7 9
1 36 LEU QD 34 no 70.0 48.7 5.824 11.960 6.136 17 11 yes 2.427 16 32
1 37 ILE QG 28 yes 100.0 94.2 2.789 2.961 0.172 17 4 yes 1.215 1 1
1 38 GLN QB 109 no 90.0 84.5 3.429 4.056 0.627 10 2 yes 1.262 1 2
1 38 GLN QE 89 no 90.0 85.2 3.602 4.230 0.628 12 2 yes 1.338 1 1
1 39 LYS QD 133 no 90.0 38.9 0.258 0.663 0.405 8 2 no 0.869 0 1
1 39 LYS QG 120 yes 100.0 100.0 0.405 0.405 0.000 9 1 no 0.000 0 0
1 40 GLY QA 50 no 100.0 94.2 5.081 5.391 0.310 15 4 no 0.867 0 3
1 41 LYS QD 159 yes 100.0 100.0 0.247 0.247 0.000 1 1 no 0.000 0 0
1 41 LYS QG 118 no 70.0 100.0 0.049 0.049 0.000 9 0 no 0.000 0 0
1 42 ASP QB 142 no 50.0 64.4 0.327 0.507 0.180 7 1 yes 1.044 1 8
1 43 ILE QG 79 yes 90.0 79.5 1.810 2.275 0.465 13 5 no 0.867 0 5
1 44 LYS QG 149 no 70.0 65.1 0.187 0.288 0.101 6 0 yes 1.188 1 2
1 45 GLY QA 48 no 90.0 97.1 1.232 1.270 0.037 15 3 no 0.324 0 0
1 46 VAL QG 16 no 100.0 96.9 19.021 19.628 0.607 20 7 yes 1.100 1 9
1 47 SER QB 31 no 50.0 23.9 1.323 5.527 4.204 17 5 yes 1.730 15 30
1 48 GLU QB 88 no 100.0 59.3 0.697 1.175 0.478 12 2 yes 0.834 0 8
1 48 GLU QG 78 no 90.0 87.3 3.082 3.531 0.450 13 5 no 0.953 0 6
1 49 ILE QG 18 yes 100.0 91.8 1.503 1.637 0.134 19 1 no 0.511 0 2
1 50 VAL QG 17 no 100.0 97.7 12.950 13.261 0.311 20 8 no 0.633 0 2
1 51 GLN QB 58 yes 100.0 69.2 0.256 0.369 0.114 14 2 no 0.814 0 2
1 51 GLN QE 67 no 100.0 87.5 3.388 3.869 0.482 14 7 yes 0.666 0 11
1 51 GLN QG 37 no 60.0 22.0 0.110 0.501 0.391 16 3 no 0.681 0 4
1 52 ASN QB 66 no 100.0 98.9 1.068 1.079 0.012 14 7 no 0.224 0 0
1 52 ASN QD 146 no 10.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 53 GLY QA 102 no 100.0 37.9 1.739 4.588 2.849 11 5 no 0.566 0 2
1 54 LYS QB 71 yes 100.0 100.0 1.543 1.543 0.000 13 1 no 0.000 0 0
1 54 LYS QG 132 yes 100.0 98.9 2.939 2.971 0.032 8 2 no 0.201 0 0
1 55 HIS QB 63 yes 100.0 98.9 2.034 2.057 0.023 14 4 no 0.224 0 0
1 56 PHE QB 97 yes 100.0 99.2 0.541 0.546 0.004 11 0 no 0.162 0 0
1 57 LYS QB 57 yes 100.0 89.3 2.314 2.590 0.276 14 2 no 0.795 0 4
1 58 PHE QB 53 no 100.0 98.5 6.088 6.180 0.092 15 5 no 0.339 0 0
1 60 ILE QG 49 yes 90.0 82.6 1.203 1.457 0.254 15 4 no 0.651 0 2
1 63 GLY QA 86 yes 80.0 70.3 0.721 1.025 0.304 12 0 no 0.926 0 3
1 64 SER QB 148 no 70.0 44.2 0.433 0.980 0.546 6 0 yes 1.428 4 7
1 65 LYS QB 140 no 100.0 79.1 0.404 0.510 0.107 7 0 no 0.368 0 0
1 65 LYS QD 147 no 100.0 80.9 1.115 1.378 0.263 6 0 no 0.740 0 4
1 66 VAL QG 30 no 100.0 99.7 17.165 17.209 0.045 17 5 no 0.295 0 0
1 67 ILE QG 47 no 90.0 73.4 0.141 0.193 0.051 15 1 no 0.626 0 1
1 68 GLN QB 108 no 100.0 91.9 1.155 1.257 0.102 10 2 no 0.300 0 0
1 68 GLN QE 152 no 80.0 37.4 0.007 0.019 0.012 6 4 no 0.253 0 0
1 68 GLN QG 61 no 90.0 68.8 0.016 0.024 0.007 14 3 no 0.187 0 0
1 69 ASN QB 33 no 100.0 80.2 1.498 1.868 0.370 17 9 no 0.362 0 0
1 69 ASN QD 39 yes 100.0 83.7 0.562 0.672 0.110 16 6 no 0.404 0 0
1 70 GLU QB 158 no 100.0 100.0 0.237 0.237 0.000 1 0 no 0.000 0 0
1 71 PHE QB 114 yes 100.0 70.4 1.168 1.659 0.491 10 5 no 0.000 0 0
1 73 VAL QG 6 yes 100.0 95.2 11.893 12.492 0.599 34 8 yes 0.668 0 9
1 74 GLY QA 112 no 100.0 78.1 0.883 1.131 0.248 10 4 no 0.262 0 0
1 75 GLU QB 117 yes 100.0 100.0 1.433 1.433 0.000 9 0 no 0.000 0 0
1 76 GLU QG 85 no 100.0 86.3 0.929 1.077 0.147 12 0 no 0.474 0 0
1 77 CYS QB 107 no 60.0 10.8 0.131 1.214 1.083 10 2 yes 0.993 0 9
1 78 GLU QB 155 no 100.0 86.9 0.130 0.150 0.020 4 1 no 0.346 0 0
1 78 GLU QG 62 no 80.0 67.8 0.697 1.028 0.331 14 4 no 0.745 0 5
1 79 LEU QB 42 no 100.0 96.8 1.447 1.495 0.048 16 7 no 0.419 0 0
1 79 LEU QD 2 no 40.0 11.6 1.264 10.885 9.621 41 20 yes 2.250 33 75
1 80 GLU QG 14 no 90.0 88.0 3.033 3.445 0.413 23 7 yes 1.123 1 5
1 82 MET QB 36 yes 100.0 95.3 0.168 0.176 0.008 16 2 no 0.172 0 0
1 84 GLY QA 154 no 100.0 79.0 0.682 0.864 0.181 5 4 no 0.036 0 0
1 85 GLU QB 157 no 100.0 100.0 1.334 1.334 0.000 3 0 no 0.000 0 0
1 85 GLU QG 144 no 70.0 21.2 0.787 3.718 2.932 7 2 yes 1.046 2 14
1 86 LYS QB 106 no 100.0 97.1 2.617 2.697 0.079 10 2 no 0.745 0 1
1 86 LYS QG 87 no 90.0 91.4 0.052 0.057 0.005 12 2 no 0.447 0 0
1 87 VAL QG 3 no 100.0 86.7 34.548 39.847 5.299 37 12 yes 1.653 10 22
1 88 LYS QG 70 yes 100.0 97.3 2.537 2.607 0.070 13 1 no 0.378 0 0
1 91 VAL QG 1 no 100.0 97.7 31.797 32.543 0.746 44 10 no 0.418 0 0
1 92 GLN QB 122 yes 100.0 99.5 1.206 1.212 0.006 9 2 no 0.146 0 0
1 92 GLN QE 125 yes 100.0 100.0 0.252 0.252 0.000 9 6 no 0.000 0 0
1 92 GLN QG 72 no 100.0 83.8 0.414 0.494 0.080 13 2 no 0.375 0 0
1 93 LEU QB 68 no 90.0 82.7 0.611 0.739 0.128 14 8 no 0.292 0 0
1 93 LEU QD 10 yes 90.0 72.0 1.657 2.301 0.645 25 11 no 0.866 0 8
1 94 GLU QB 143 no 80.0 55.1 0.124 0.225 0.101 7 2 no 0.511 0 1
1 94 GLU QG 130 no 70.0 21.9 0.035 0.161 0.126 8 1 no 0.486 0 0
1 95 GLY QA 127 no 80.0 58.8 0.303 0.515 0.212 8 0 no 0.606 0 1
1 96 ASP QB 82 no 70.0 58.6 3.113 5.314 2.201 13 6 yes 1.135 5 13
1 97 ASN QB 43 no 50.0 36.2 0.714 1.975 1.261 16 9 no 0.678 0 7
1 97 ASN QD 23 yes 80.0 42.2 3.697 8.769 5.072 19 9 yes 1.493 7 26
1 98 LYS QB 52 no 100.0 64.7 2.205 3.410 1.205 15 5 yes 1.965 3 6
1 98 LYS QD 84 no 100.0 60.5 1.513 2.501 0.988 13 10 no 0.620 0 2
1 98 LYS QG 83 yes 100.0 91.6 0.780 0.851 0.071 13 8 no 0.571 0 1
1 99 LEU QB 77 no 100.0 100.0 1.728 1.728 0.000 13 5 no 0.009 0 0
1 99 LEU QD 5 no 80.0 85.0 19.150 22.533 3.383 36 9 yes 1.681 8 25
1 103 PHE QB 22 yes 100.0 70.5 9.020 12.789 3.769 19 8 yes 0.972 0 12
1 104 LYS QG 54 yes 100.0 90.2 2.862 3.174 0.312 15 7 no 0.527 0 2
1 105 ASN QB 93 yes 90.0 11.4 0.347 3.057 2.710 12 5 no 0.992 0 5
1 105 ASN QD 138 no 70.0 27.4 0.762 2.783 2.021 8 6 yes 1.121 1 3
1 106 ILE QG 19 no 100.0 82.5 18.609 22.543 3.934 19 4 yes 1.383 5 25
1 107 LYS QB 116 no 100.0 60.3 0.081 0.135 0.053 9 0 no 0.589 0 1
1 107 LYS QG 126 no 80.0 54.1 1.151 2.127 0.976 8 0 yes 1.444 4 9
1 108 SER QB 45 no 80.0 65.2 0.903 1.385 0.483 15 0 yes 1.412 2 4
1 111 GLU QB 60 no 100.0 96.1 2.610 2.716 0.106 14 3 no 0.194 0 0
1 111 GLU QG 12 no 100.0 36.9 1.681 4.559 2.878 25 17 yes 1.767 10 15
1 112 LEU QB 104 yes 100.0 77.1 0.762 0.989 0.226 11 6 no 0.678 0 4
1 112 LEU QD 8 no 90.0 89.6 18.191 20.293 2.102 30 7 yes 3.096 4 6
1 113 ASN QB 99 no 60.0 95.4 0.247 0.258 0.012 11 2 no 0.283 0 0
1 113 ASN QD 95 yes 100.0 62.2 1.405 2.258 0.853 12 8 no 0.355 0 0
1 114 GLY QA 151 no 100.0 99.8 1.192 1.194 0.002 6 1 no 0.069 0 0
1 115 ASP QB 92 yes 100.0 74.6 0.312 0.418 0.106 12 5 no 0.642 0 1
1 116 ILE QG 139 no 90.0 29.8 0.165 0.553 0.388 7 0 yes 1.430 1 3
1 117 ILE QG 100 no 70.0 39.6 0.415 1.047 0.632 11 3 no 0.350 0 0
1 119 ASN QB 21 no 100.0 70.6 2.780 3.937 1.157 19 5 yes 1.217 1 6
1 119 ASN QD 69 yes 80.0 71.2 0.542 0.762 0.220 13 0 no 0.675 0 3
1 121 MET QB 38 yes 100.0 87.1 4.880 5.601 0.721 16 4 no 0.942 0 6
1 123 LEU QB 24 no 100.0 99.5 1.109 1.114 0.005 18 5 no 0.109 0 0
1 123 LEU QD 4 no 50.0 30.9 5.578 18.060 12.483 37 15 yes 2.713 49 81
1 124 GLY QA 111 no 50.0 9.6 0.165 1.725 1.560 10 3 no 0.994 0 4
1 125 ASP QB 141 no 90.0 65.9 0.393 0.596 0.203 7 1 yes 1.005 1 2
1 126 ILE QG 115 yes 80.0 49.8 0.486 0.975 0.489 9 0 yes 1.296 2 4
1 127 VAL QG 15 no 100.0 93.4 33.185 35.526 2.341 20 5 yes 1.311 3 13
1 128 PHE QB 76 yes 100.0 95.0 0.470 0.495 0.025 13 5 no 0.418 0 0
1 129 LYS QB 101 no 70.0 37.2 0.742 1.993 1.251 11 4 yes 1.231 3 13
1 129 LYS QG 121 yes 90.0 50.6 1.407 2.781 1.374 9 2 yes 1.888 3 14
1 130 ARG QB 41 yes 100.0 88.1 3.464 3.932 0.468 16 7 no 0.600 0 1
1 130 ARG QD 137 yes 90.0 66.6 1.154 1.733 0.580 8 5 no 0.867 0 2
1 130 ARG QG 105 yes 100.0 88.2 0.284 0.322 0.038 10 1 no 0.358 0 0
1 131 ILE QG 96 no 100.0 95.2 2.378 2.498 0.120 11 0 no 0.597 0 2
1 132 SER QB 13 no 100.0 97.7 4.925 5.040 0.115 23 6 no 0.606 0 1
1 133 LYS QB 90 no 100.0 62.0 0.582 0.938 0.356 12 3 yes 0.672 0 6
1 133 LYS QG 119 no 100.0 51.3 1.100 2.143 1.043 9 1 yes 1.018 1 10
1 134 ARG QB 64 no 100.0 100.0 0.198 0.198 0.000 14 5 no 0.642 0 1
1 134 ARG QD 150 no 80.0 74.3 0.188 0.253 0.065 6 1 no 0.578 0 2
1 134 ARG QG 98 no 100.0 97.3 1.761 1.809 0.048 11 2 no 0.432 0 0
1 135 ILE QG 56 yes 100.0 70.5 2.845 4.033 1.188 14 2 yes 1.858 4 4
stop_
save_
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