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 |
|
|
402531 |
1wfg   |
10083 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 30.9
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 17.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 195.536
_Stereo_assign_list.Total_e_high_states 654.418
_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 13 LYS QB 145 no 75.0 54.4 0.064 0.118 0.054 4 0 no 0.521 0 4
1 13 LYS QG 128 no 35.0 100.0 0.016 0.016 0.000 6 0 no 0.007 0 0
1 14 HIS QB 77 no 40.0 33.4 0.049 0.145 0.097 10 4 no 0.373 0 0
1 15 PRO QB 69 no 95.0 68.5 1.664 2.430 0.766 11 8 no 0.035 0 0
1 15 PRO QD 96 no 40.0 83.3 1.278 1.534 0.256 9 5 no 0.346 0 0
1 16 VAL QG 18 no 60.0 24.9 2.392 9.606 7.214 22 4 yes 2.509 45 83
1 19 GLN QB 126 no 100.0 100.0 0.629 0.630 0.000 7 4 no 0.042 0 0
1 19 GLN QE 162 no 45.0 100.0 0.530 0.530 0.000 1 0 no 0.000 0 0
1 19 GLN QG 91 no 55.0 42.2 0.003 0.007 0.004 9 3 no 0.103 0 0
1 20 PRO QB 100 yes 100.0 100.0 0.281 0.281 0.000 9 7 no 0.006 0 0
1 20 PRO QD 62 yes 100.0 99.9 0.921 0.923 0.001 12 8 no 0.044 0 0
1 20 PRO QG 142 no 100.0 99.9 2.177 2.178 0.002 5 3 no 0.054 0 0
1 21 SER QB 30 no 85.0 77.7 0.664 0.854 0.190 17 6 no 0.445 0 0
1 22 LYS QB 137 no 100.0 100.0 1.045 1.045 0.000 5 0 no 0.026 0 0
1 22 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 GLY QA 132 no 15.0 100.0 0.044 0.044 0.000 6 4 no 0.006 0 0
1 25 ASP QB 127 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ARG QB 45 yes 100.0 99.9 1.956 1.958 0.002 14 6 no 0.175 0 0
1 26 ARG QD 53 no 80.0 95.8 0.019 0.020 0.001 13 3 no 0.213 0 0
1 27 LEU QD 13 yes 100.0 96.3 19.861 20.634 0.774 28 15 no 0.200 0 0
1 28 ILE QG 74 yes 100.0 91.8 0.111 0.121 0.010 10 3 no 0.445 0 0
1 29 GLY QA 108 yes 75.0 86.5 1.289 1.490 0.201 8 2 no 0.251 0 0
1 30 ARG QB 44 no 95.0 16.6 0.035 0.210 0.175 14 6 no 0.072 0 0
1 30 ARG QD 115 no 95.0 0.3 0.001 0.198 0.198 8 6 no 0.072 0 0
1 30 ARG QG 68 no 95.0 10.7 0.008 0.079 0.071 11 4 no 0.387 0 0
1 32 LEU QB 48 yes 100.0 100.0 1.395 1.396 0.000 14 7 no 0.035 0 0
1 32 LEU QD 11 no 75.0 56.5 12.556 22.230 9.674 29 20 yes 2.609 55 81
1 33 LEU QB 111 no 85.0 91.9 0.146 0.159 0.013 8 3 no 0.432 0 0
1 33 LEU QD 5 no 60.0 32.3 6.312 19.525 13.213 36 14 yes 2.532 107 167
1 34 ASN QB 41 yes 100.0 34.4 2.548 7.396 4.848 15 8 no 0.037 0 0
1 34 ASN QD 151 no 100.0 96.7 1.133 1.172 0.038 4 4 no 0.000 0 0
1 35 LYS QB 95 no 65.0 78.4 0.119 0.151 0.033 9 5 no 0.583 0 1
1 35 LYS QD 90 yes 75.0 69.2 1.058 1.528 0.471 9 3 no 0.903 0 6
1 35 LYS QE 51 no 80.0 9.3 0.122 1.313 1.192 14 12 no 0.397 0 0
1 35 LYS QG 139 no 25.0 43.2 0.134 0.311 0.176 5 1 yes 1.225 1 4
1 36 ARG QB 99 yes 100.0 84.5 1.977 2.341 0.364 9 6 no 0.021 0 0
1 36 ARG QD 98 yes 80.0 46.6 1.031 2.211 1.180 9 6 yes 1.417 1 7
1 36 ARG QG 54 yes 100.0 86.6 1.691 1.954 0.262 13 5 no 0.102 0 0
1 37 LEU QB 58 no 100.0 99.7 1.126 1.129 0.003 12 3 no 0.117 0 0
1 37 LEU QD 20 no 100.0 95.7 7.111 7.432 0.321 21 10 no 0.288 0 0
1 39 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 150 yes 100.0 80.6 0.613 0.760 0.148 4 4 no 0.021 0 0
1 42 VAL QG 7 no 90.0 89.8 29.197 32.509 3.312 34 19 yes 2.111 23 40
1 43 PRO QB 112 yes 100.0 90.5 1.077 1.189 0.112 8 4 no 0.088 0 0
1 43 PRO QD 27 yes 100.0 62.2 0.267 0.429 0.162 18 8 no 0.021 0 0
1 44 ARG QB 107 yes 95.0 99.9 0.186 0.187 0.000 8 2 no 0.047 0 0
1 44 ARG QG 131 no 25.0 99.7 0.003 0.003 0.000 6 1 no 0.013 0 0
1 45 ASP QB 138 no 70.0 85.9 0.032 0.037 0.005 5 1 no 0.200 0 0
1 49 MET QB 148 no 20.0 37.1 0.319 0.859 0.541 4 1 no 0.000 0 0
1 49 MET QG 65 yes 100.0 60.0 2.189 3.650 1.461 11 1 no 0.107 0 0
1 50 LEU QB 97 no 60.0 40.5 0.411 1.014 0.603 9 6 no 0.000 0 0
1 50 LEU QD 16 yes 80.0 69.6 18.499 26.563 8.064 27 13 yes 2.726 26 36
1 51 GLY QA 141 yes 85.0 72.5 0.155 0.214 0.059 5 2 yes 1.018 1 1
1 52 LEU QB 76 no 100.0 99.6 0.083 0.083 0.000 10 4 no 0.581 0 3
1 52 LEU QD 52 no 70.0 38.5 0.669 1.737 1.067 13 2 yes 1.776 8 18
1 53 LYS QB 84 yes 100.0 100.0 0.911 0.911 0.000 9 0 no 0.044 0 0
1 53 LYS QE 155 no 30.0 22.9 0.039 0.172 0.133 3 3 no 0.091 0 0
1 53 LYS QG 105 no 90.0 91.7 0.033 0.036 0.003 8 1 no 0.197 0 0
1 54 VAL QG 10 yes 100.0 99.8 18.033 18.062 0.029 29 3 no 0.270 0 0
1 55 VAL QG 23 yes 90.0 92.2 23.098 25.048 1.951 20 5 yes 1.695 8 12
1 56 GLY QA 73 yes 100.0 99.9 0.380 0.380 0.000 10 2 no 0.032 0 0
1 57 GLY QA 50 yes 100.0 100.0 0.688 0.688 0.000 14 8 no 0.002 0 0
1 58 LYS QB 39 no 75.0 25.9 0.003 0.010 0.008 15 3 no 0.150 0 0
1 58 LYS QD 71 no 65.0 46.0 0.263 0.571 0.308 10 1 yes 1.020 2 7
1 58 LYS QG 64 no 90.0 85.8 0.013 0.015 0.002 11 0 no 0.113 0 0
1 59 MET QG 67 no 50.0 9.8 0.107 1.101 0.993 11 3 no 0.729 0 5
1 62 SER QB 130 no 40.0 99.9 0.060 0.060 0.000 6 1 no 0.026 0 0
1 63 GLY QA 154 yes 100.0 100.0 0.831 0.831 0.000 3 1 no 0.006 0 0
1 64 ARG QB 94 yes 100.0 99.9 2.432 2.435 0.002 9 4 no 0.036 0 0
1 64 ARG QD 110 yes 85.0 99.7 0.118 0.118 0.000 8 3 no 0.065 0 0
1 65 LEU QB 38 no 100.0 87.9 4.568 5.197 0.629 16 7 no 0.001 0 0
1 65 LEU QD 9 no 100.0 99.8 31.847 31.904 0.057 30 10 no 0.138 0 0
1 66 CYS QB 83 no 85.0 80.1 0.021 0.026 0.005 9 0 no 0.260 0 0
1 68 PHE QB 88 yes 100.0 86.9 8.433 9.709 1.276 9 2 no 0.075 0 0
1 69 ILE QG 66 yes 100.0 99.9 0.829 0.830 0.001 11 3 no 0.089 0 0
1 71 LYS QB 87 yes 90.0 99.9 0.644 0.645 0.001 9 1 no 0.069 0 0
1 71 LYS QD 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 LYS QG 86 no 85.0 78.8 0.014 0.018 0.004 9 1 no 0.188 0 0
1 72 VAL QG 1 no 55.0 11.2 4.228 37.888 33.661 42 12 yes 3.051 183 237
1 73 LYS QB 37 no 100.0 74.1 4.124 5.563 1.438 16 7 no 0.924 0 4
1 73 LYS QD 136 no 10.0 20.2 0.007 0.035 0.028 5 0 no 0.426 0 0
1 73 LYS QG 104 no 80.0 35.9 0.244 0.680 0.436 8 1 no 0.713 0 2
1 74 LYS QB 121 no 50.0 29.0 0.018 0.062 0.044 7 0 no 0.457 0 0
1 74 LYS QG 120 no 60.0 11.5 0.015 0.126 0.112 7 0 no 0.507 0 1
1 75 GLY QA 149 no 100.0 31.4 0.021 0.066 0.045 4 2 no 0.903 0 1
1 76 SER QB 79 yes 80.0 17.8 0.190 1.066 0.876 10 5 yes 1.867 5 18
1 77 LEU QB 60 no 100.0 83.9 4.017 4.787 0.770 12 5 no 0.889 0 4
1 77 LEU QD 34 no 60.0 47.5 6.581 13.866 7.285 16 5 yes 2.622 72 91
1 79 ASP QB 28 yes 90.0 35.7 2.404 6.731 4.328 17 4 no 0.903 0 1
1 81 VAL QG 33 no 90.0 84.1 9.612 11.429 1.817 16 3 yes 1.939 5 15
1 82 GLY QA 22 no 95.0 41.4 0.422 1.019 0.597 21 11 yes 1.379 4 4
1 83 HIS QB 160 no 50.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 84 LEU QB 75 no 85.0 100.0 0.049 0.049 0.000 10 4 no 0.000 0 0
1 84 LEU QD 19 no 95.0 98.0 21.518 21.953 0.434 22 9 yes 1.673 4 8
1 85 ARG QB 143 yes 100.0 100.0 0.148 0.148 0.000 5 5 no 0.030 0 0
1 85 ARG QD 124 no 65.0 24.4 0.000 0.001 0.001 7 2 no 0.130 0 0
1 85 ARG QG 140 no 75.0 75.2 0.587 0.780 0.193 5 2 no 0.928 0 5
1 86 PRO QB 129 no 45.0 68.7 2.029 2.955 0.926 6 1 no 0.073 0 0
1 86 PRO QD 56 yes 100.0 67.7 2.548 3.766 1.217 13 7 no 0.267 0 0
1 86 PRO QG 106 no 100.0 35.5 1.284 3.616 2.331 8 2 no 0.170 0 0
1 87 GLY QA 153 yes 100.0 99.9 1.277 1.279 0.001 3 1 no 0.093 0 0
1 88 ASP QB 25 no 65.0 41.3 0.419 1.015 0.596 19 8 no 0.549 0 1
1 89 GLU QB 101 no 100.0 97.9 0.059 0.060 0.001 8 0 no 0.293 0 0
1 89 GLU QG 70 yes 100.0 88.9 3.009 3.384 0.376 10 1 no 0.000 0 0
1 90 VAL QG 6 no 65.0 32.3 8.056 24.956 16.901 34 9 yes 2.464 154 213
1 91 LEU QD 17 no 70.0 68.1 6.502 9.546 3.044 23 10 yes 1.605 15 37
1 92 GLU QG 29 no 90.0 86.6 4.696 5.420 0.724 17 5 no 0.782 0 2
1 93 TRP QB 40 yes 100.0 45.3 1.311 2.892 1.582 15 8 no 0.010 0 0
1 94 ASN QB 82 yes 100.0 56.5 0.410 0.725 0.315 10 6 no 0.020 0 0
1 94 ASN QD 31 no 85.0 87.7 0.115 0.131 0.016 17 13 no 0.010 0 0
1 95 GLY QA 147 yes 100.0 100.0 0.587 0.587 0.000 4 1 no 0.000 0 0
1 96 ARG QB 72 no 85.0 94.5 0.004 0.004 0.000 10 2 no 0.121 0 0
1 96 ARG QG 103 no 95.0 97.6 0.987 1.011 0.024 8 1 no 0.451 0 0
1 97 LEU QB 89 no 100.0 84.9 0.054 0.064 0.010 9 3 no 0.260 0 0
1 97 LEU QD 15 no 100.0 65.8 11.341 17.240 5.899 27 13 yes 2.633 22 40
1 98 LEU QB 81 no 100.0 100.0 0.006 0.006 0.000 10 6 no 0.000 0 0
1 98 LEU QD 4 no 100.0 96.8 18.894 19.514 0.620 36 12 yes 0.777 0 24
1 99 GLN QB 61 yes 100.0 83.0 4.382 5.278 0.897 12 6 no 0.081 0 0
1 99 GLN QE 134 no 100.0 14.8 0.082 0.552 0.470 6 6 no 0.000 0 0
1 99 GLN QG 21 yes 100.0 85.7 0.996 1.163 0.166 21 11 no 0.022 0 0
1 100 GLY QA 113 yes 100.0 100.0 1.109 1.110 0.000 8 5 no 0.033 0 0
1 103 PHE QB 122 no 100.0 92.9 0.003 0.004 0.000 7 1 no 0.119 0 0
1 104 GLU QB 119 no 100.0 98.9 0.026 0.027 0.000 7 0 no 0.066 0 0
1 104 GLU QG 118 no 100.0 100.0 0.065 0.065 0.000 7 0 no 0.418 0 0
1 105 GLU QB 32 no 100.0 95.3 0.011 0.012 0.001 16 2 no 0.046 0 0
1 105 GLU QG 63 no 80.0 90.0 0.363 0.403 0.040 11 0 no 0.601 0 1
1 106 VAL QG 3 yes 100.0 100.0 33.684 33.685 0.001 38 9 no 0.062 0 0
1 107 TYR QB 135 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.036 0 0
1 108 ASN QB 59 no 100.0 61.6 1.009 1.639 0.630 12 4 no 0.074 0 0
1 108 ASN QD 125 no 95.0 100.0 0.046 0.046 0.000 7 3 no 0.000 0 0
1 109 ILE QG 117 no 100.0 100.0 0.096 0.096 0.000 7 0 yes 1.249 1 1
1 110 ILE QG 102 no 90.0 99.6 0.070 0.070 0.000 8 1 no 0.052 0 0
1 111 LEU QB 36 no 65.0 81.0 2.777 3.429 0.653 16 7 yes 1.616 30 59
1 111 LEU QD 35 no 65.0 24.4 1.651 6.756 5.104 16 7 yes 2.357 29 50
1 112 GLU QG 57 no 100.0 28.3 0.879 3.101 2.223 12 3 no 0.133 0 0
1 113 SER QB 49 no 60.0 31.4 0.072 0.231 0.159 14 8 no 0.442 0 0
1 114 LYS QB 43 no 85.0 19.7 0.633 3.209 2.576 14 6 no 0.490 0 0
1 114 LYS QG 85 no 100.0 100.0 0.053 0.053 0.000 9 1 no 0.522 0 1
1 115 PRO QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 PRO QD 47 no 100.0 100.0 4.728 4.729 0.001 14 7 no 0.067 0 0
1 116 GLU QB 109 yes 100.0 99.9 0.934 0.934 0.001 8 3 no 0.078 0 0
1 116 GLU QG 26 yes 100.0 99.0 1.702 1.719 0.017 19 12 no 0.442 0 0
1 117 PRO QB 133 yes 90.0 62.8 0.158 0.252 0.094 6 5 no 0.102 0 0
1 117 PRO QD 55 no 100.0 38.9 0.543 1.395 0.853 13 7 no 0.124 0 0
1 117 PRO QG 146 yes 100.0 65.2 0.451 0.692 0.241 4 1 no 0.000 0 0
1 118 GLN QB 78 yes 95.0 48.4 0.112 0.231 0.119 10 5 no 0.266 0 0
1 118 GLN QE 116 no 100.0 99.3 0.115 0.116 0.001 8 8 no 0.000 0 0
1 118 GLN QG 93 no 95.0 74.5 2.623 3.523 0.900 9 4 no 0.806 0 3
1 119 VAL QG 2 yes 90.0 87.8 36.035 41.049 5.013 41 16 yes 2.170 29 43
1 120 GLU QB 92 no 100.0 25.3 0.445 1.763 1.317 9 4 no 0.030 0 0
1 120 GLU QG 24 no 65.0 6.2 0.155 2.515 2.360 19 8 no 0.387 0 0
1 121 LEU QB 46 no 100.0 15.3 0.790 5.149 4.359 14 7 no 0.133 0 0
1 121 LEU QD 8 no 55.0 11.9 0.849 7.120 6.271 30 10 yes 1.910 42 62
1 122 VAL QG 12 no 95.0 92.7 13.581 14.654 1.073 28 12 yes 2.353 7 13
1 123 VAL QG 14 no 50.0 36.9 4.593 12.438 7.845 27 6 yes 2.102 39 89
1 124 SER QB 42 yes 85.0 62.8 4.620 7.353 2.733 14 5 yes 1.610 3 3
1 125 ARG QD 123 no 55.0 31.4 0.004 0.013 0.009 7 2 no 0.140 0 0
1 127 GLY QA 80 no 65.0 88.1 0.028 0.032 0.004 10 6 no 0.124 0 0
1 128 PRO QB 156 no 100.0 96.5 0.054 0.056 0.002 2 0 no 0.601 0 3
1 128 PRO QD 114 no 40.0 46.6 0.009 0.020 0.011 8 6 no 0.200 0 0
1 129 SER QB 159 no 20.0 72.3 0.009 0.012 0.003 1 0 no 0.253 0 0
1 130 SER QB 158 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.029 0 0
stop_
save_
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