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 |
|
|
425671 |
2go9   |
7070 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2go9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 18.6
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 22.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 104.788
_Stereo_assign_list.Total_e_high_states 289.284
_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 3 GLU QG 119 no 100.0 99.4 1.046 1.052 0.006 4 0 no 0.094 0 0
1 4 LEU QB 33 yes 100.0 89.1 0.452 0.507 0.055 9 4 no 0.087 0 0
1 4 LEU QD 21 no 50.0 20.1 0.080 0.396 0.316 10 4 yes 1.016 1 5
1 7 VAL QG 4 no 100.0 99.9 9.494 9.501 0.008 18 0 no 0.111 0 0
1 8 LEU QB 85 no 60.0 34.2 0.899 2.625 1.726 6 4 no 0.918 0 5
1 8 LEU QD 145 no 60.0 91.4 1.247 1.364 0.117 3 1 yes 1.936 3 9
1 9 VAL QG 50 no 100.0 99.9 7.271 7.277 0.006 7 0 no 0.092 0 0
1 10 LYS QB 144 no 60.0 79.4 0.467 0.588 0.121 3 0 yes 1.498 3 4
1 11 ASN QB 110 no 100.0 97.1 0.008 0.008 0.000 5 2 no 0.248 0 0
1 11 ASN QD 65 yes 100.0 99.8 3.104 3.111 0.007 7 3 no 0.090 0 0
1 12 LEU QB 150 yes 100.0 76.4 0.669 0.876 0.207 3 2 no 0.750 0 4
1 12 LEU QD 44 no 60.0 0.1 0.002 2.569 2.567 8 4 yes 1.919 7 15
1 13 PRO QB 123 no 100.0 99.8 1.312 1.314 0.002 4 1 no 0.076 0 0
1 13 PRO QD 66 no 40.0 7.6 0.140 1.835 1.695 7 4 no 0.784 0 6
1 14 LYS QB 143 no 100.0 81.9 0.021 0.026 0.005 3 0 no 0.082 0 0
1 16 TYR QB 122 yes 80.0 62.5 1.232 1.971 0.738 4 1 no 0.574 0 2
1 17 ASN QB 118 yes 80.0 99.9 0.443 0.444 0.001 4 0 no 0.057 0 0
1 18 GLN QB 81 no 60.0 16.8 0.059 0.349 0.291 6 2 no 0.373 0 0
1 18 GLN QE 86 yes 100.0 96.9 1.231 1.270 0.039 6 5 no 0.076 0 0
1 18 GLN QG 23 no 90.0 8.3 0.083 1.003 0.920 10 5 no 0.300 0 0
1 19 ASN QB 55 no 100.0 99.0 1.787 1.805 0.018 7 1 no 0.105 0 0
1 20 LYS QB 36 yes 100.0 99.6 1.580 1.587 0.007 8 1 no 0.086 0 0
1 21 VAL QG 13 no 70.0 40.1 3.611 9.013 5.402 11 1 yes 2.439 13 14
1 22 TYR QB 49 no 100.0 98.8 0.144 0.146 0.002 7 0 no 0.076 0 0
1 24 TYR QB 142 no 90.0 93.0 0.024 0.025 0.002 3 0 no 0.292 0 0
1 25 PHE QB 75 no 60.0 96.3 0.047 0.049 0.002 6 0 no 0.097 0 0
1 26 LYS QB 117 no 30.0 46.2 0.002 0.004 0.002 4 0 no 0.097 0 0
1 27 HIS QB 161 no 60.0 33.6 0.037 0.110 0.073 2 0 no 0.440 0 0
1 28 CYS QB 98 yes 90.0 84.6 0.805 0.952 0.147 5 0 yes 1.184 1 1
1 29 GLY QA 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 PRO QB 172 yes 100.0 99.6 0.219 0.220 0.001 1 0 no 0.057 0 0
1 30 PRO QD 149 no 100.0 99.6 0.074 0.074 0.000 3 2 no 0.042 0 0
1 31 ILE QG 141 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 ILE QG 140 no 50.0 45.1 0.008 0.017 0.009 3 0 no 0.390 0 0
1 33 HIS QB 41 yes 100.0 99.8 1.361 1.363 0.003 8 2 no 0.071 0 0
1 34 VAL QG 7 no 100.0 99.3 6.214 6.258 0.045 15 1 no 0.145 0 0
1 35 ASP QB 97 no 80.0 85.2 0.046 0.053 0.008 5 0 no 0.205 0 0
1 36 VAL QG 3 no 30.0 12.7 0.408 3.214 2.806 19 6 yes 2.074 9 24
1 38 ASP QB 160 no 100.0 93.5 0.054 0.058 0.004 2 0 no 0.297 0 0
1 40 LEU QB 61 no 80.0 74.6 0.344 0.461 0.117 7 2 no 0.836 0 2
1 40 LEU QD 109 no 30.0 37.4 0.347 0.928 0.581 5 2 yes 2.010 3 5
1 41 LYS QB 96 no 70.0 66.9 0.147 0.219 0.073 5 0 no 0.493 0 0
1 41 LYS QG 95 no 70.0 74.2 0.205 0.275 0.071 5 0 no 0.512 0 1
1 43 ASN QB 148 no 70.0 80.4 0.816 1.015 0.199 3 2 no 0.932 0 3
1 43 ASN QD 125 no 80.0 99.4 0.962 0.967 0.005 4 2 no 0.106 0 0
1 44 PHE QB 139 no 100.0 95.9 0.064 0.067 0.003 3 0 no 0.335 0 0
1 45 ARG QB 121 yes 80.0 71.7 0.494 0.689 0.195 4 1 no 0.161 0 0
1 46 PHE QB 20 no 100.0 99.8 0.203 0.203 0.000 10 4 no 0.000 0 0
1 49 ILE QG 120 no 100.0 99.9 0.451 0.451 0.000 4 1 no 0.052 0 0
1 50 GLU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 50 GLU QG 54 no 100.0 99.8 2.076 2.079 0.003 7 1 no 0.094 0 0
1 51 PHE QB 48 no 90.0 67.1 0.012 0.018 0.006 7 0 no 0.330 0 0
1 53 ARG QB 18 no 90.0 86.3 0.618 0.717 0.099 10 3 no 0.920 0 1
1 53 ARG QD 128 no 100.0 54.7 0.010 0.018 0.008 4 4 no 0.197 0 0
1 53 ARG QG 100 no 70.0 61.7 0.165 0.267 0.102 5 1 no 0.795 0 2
1 54 TYR QB 116 no 20.0 19.8 0.008 0.040 0.032 4 0 no 0.385 0 0
1 55 ASP QB 94 no 100.0 78.1 0.012 0.016 0.003 5 0 no 0.276 0 0
1 56 GLY QA 138 no 70.0 99.9 0.047 0.047 0.000 3 0 no 0.017 0 0
1 58 LEU QB 77 yes 100.0 99.9 1.282 1.283 0.002 6 1 no 0.062 0 0
1 58 LEU QD 26 yes 80.0 90.9 6.304 6.933 0.628 9 1 yes 1.081 3 7
1 61 ILE QG 47 no 100.0 99.8 0.170 0.171 0.000 7 0 no 0.054 0 0
1 67 VAL QG 11 no 70.0 25.3 1.280 5.049 3.769 13 2 yes 2.464 14 21
1 68 VAL QG 35 no 80.0 49.0 0.191 0.390 0.199 8 1 no 0.784 0 3
1 69 GLY QA 159 no 100.0 99.0 0.094 0.095 0.001 2 0 no 0.063 0 0
1 70 GLN QB 93 yes 100.0 98.0 0.122 0.124 0.002 5 0 no 0.085 0 0
1 71 ASN QB 80 no 90.0 97.3 0.086 0.088 0.002 6 2 no 0.084 0 0
1 71 ASN QD 108 yes 80.0 99.6 0.585 0.587 0.003 5 2 no 0.079 0 0
1 72 GLU QB 137 no 60.0 25.5 0.222 0.871 0.649 3 0 yes 1.272 6 6
1 72 GLU QG 107 no 40.0 7.2 0.092 1.279 1.188 5 2 no 0.043 0 0
1 74 ILE QG 74 no 40.0 77.9 0.288 0.370 0.082 6 0 no 0.526 0 1
1 75 VAL QG 8 no 90.0 89.5 6.843 7.648 0.805 14 0 yes 1.388 3 6
1 76 SER QB 92 yes 100.0 99.3 0.983 0.989 0.007 5 0 no 0.096 0 0
1 77 HIS QB 158 no 100.0 100.0 0.142 0.142 0.000 2 0 no 0.013 0 0
1 78 LEU QB 76 no 100.0 92.0 2.831 3.077 0.246 6 1 no 0.918 0 4
1 78 LEU QD 32 no 60.0 16.4 1.123 6.840 5.717 9 3 yes 2.422 16 27
1 80 GLU QB 136 no 90.0 83.2 0.048 0.058 0.010 3 0 no 0.243 0 0
1 81 CYS QB 31 no 50.0 28.3 1.588 5.608 4.020 9 3 yes 2.176 12 22
1 83 LEU QB 60 yes 80.0 90.3 0.440 0.487 0.047 7 2 no 0.557 0 1
1 83 LEU QD 147 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 85 MET QB 53 no 90.0 42.8 0.014 0.033 0.019 7 1 no 0.210 0 0
1 85 MET QG 17 no 100.0 98.9 2.497 2.525 0.028 10 1 no 0.187 0 0
1 87 ASN QB 29 yes 100.0 8.9 0.533 5.976 5.443 9 2 yes 2.310 2 4
1 88 PHE QB 127 no 70.0 20.1 0.408 2.031 1.624 4 3 yes 1.347 3 5
1 89 PRO QD 106 no 20.0 34.7 0.131 0.378 0.247 5 2 no 0.639 0 3
1 90 PRO QB 171 no 100.0 99.6 0.382 0.384 0.002 1 0 no 0.075 0 0
1 90 PRO QD 170 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.060 0 0
1 90 PRO QG 169 no 100.0 100.0 0.046 0.046 0.000 1 0 no 0.444 0 0
1 91 SER QB 157 no 50.0 59.4 0.024 0.040 0.016 2 0 no 0.282 0 0
1 92 TYR QB 135 no 20.0 87.8 0.000 0.001 0.000 3 0 no 0.025 0 0
1 94 GLN QB 64 no 100.0 17.0 0.079 0.466 0.387 7 3 no 0.149 0 0
1 94 GLN QE 111 yes 100.0 88.4 0.144 0.163 0.019 5 5 no 0.000 0 0
1 94 GLN QG 22 no 40.0 0.2 0.000 0.274 0.273 10 5 no 0.169 0 0
1 95 ARG QB 115 no 20.0 97.4 0.028 0.029 0.001 4 0 no 0.069 0 0
1 96 ASN QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QD 134 no 100.0 99.7 1.303 1.308 0.005 3 0 no 0.097 0 0
1 97 ILE QG 73 no 30.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 98 ARG QB 91 no 90.0 100.0 0.047 0.047 0.000 5 0 no 0.000 0 0
1 99 ASP QB 72 no 50.0 12.3 0.001 0.007 0.006 6 0 no 0.139 0 0
1 100 LEU QB 40 no 100.0 96.3 0.462 0.480 0.018 8 2 no 0.078 0 0
1 100 LEU QD 14 no 50.0 15.0 0.554 3.697 3.143 11 3 yes 2.228 10 20
1 101 LEU QB 42 no 80.0 73.9 0.102 0.137 0.036 8 3 no 0.077 0 0
1 101 LEU QD 9 yes 80.0 69.7 4.240 6.081 1.841 14 4 yes 2.626 3 8
1 102 GLN QB 39 no 80.0 65.0 0.261 0.401 0.140 8 2 no 0.903 0 1
1 102 GLN QE 151 no 80.0 97.1 0.064 0.066 0.002 3 3 no 0.534 0 1
1 102 GLN QG 105 no 50.0 41.2 0.055 0.134 0.079 5 2 no 0.534 0 1
1 103 ASP QB 34 no 100.0 45.3 1.571 3.468 1.897 8 1 no 0.072 0 0
1 104 ILE QG 133 no 70.0 61.3 0.030 0.050 0.019 3 0 no 0.370 0 0
1 105 ASN QB 59 no 50.0 32.0 0.110 0.345 0.235 7 2 no 0.406 0 0
1 105 ASN QD 104 yes 100.0 97.1 1.252 1.289 0.038 5 2 no 0.406 0 0
1 106 VAL QG 71 no 50.0 35.9 0.286 0.799 0.512 6 0 yes 0.863 0 9
1 107 VAL QG 46 no 60.0 72.3 3.675 5.084 1.409 7 0 yes 2.630 10 22
1 109 LEU QB 28 no 100.0 99.9 3.815 3.819 0.005 9 2 no 0.093 0 0
1 109 LEU QD 5 no 40.0 11.1 0.262 2.352 2.090 18 6 yes 1.804 6 22
1 110 SER QB 103 no 60.0 97.9 0.063 0.065 0.001 5 2 no 0.061 0 0
1 111 ILE QG 90 yes 100.0 100.0 0.130 0.130 0.000 5 0 no 0.000 0 0
1 112 ARG QB 155 no 70.0 100.0 0.192 0.192 0.000 2 0 no 0.000 0 0
1 113 LEU QB 84 no 60.0 25.4 0.049 0.192 0.143 6 4 no 0.211 0 0
1 113 LEU QD 2 no 60.0 26.6 1.310 4.928 3.618 20 12 yes 2.108 10 25
1 114 PRO QB 163 yes 100.0 62.1 1.609 2.590 0.981 2 1 no 0.050 0 0
1 114 PRO QD 83 no 100.0 70.9 0.572 0.807 0.235 6 3 no 0.280 0 0
1 116 LEU QB 102 no 50.0 10.6 0.040 0.377 0.337 5 2 no 0.747 0 4
1 116 LEU QD 63 no 60.0 19.2 0.673 3.500 2.827 7 3 yes 2.348 3 8
1 117 ARG QB 38 no 70.0 67.0 0.228 0.340 0.112 8 2 no 0.630 0 1
1 117 ARG QG 58 no 60.0 47.9 0.022 0.046 0.024 7 2 no 0.257 0 0
1 118 PHE QB 154 no 80.0 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 119 ASN QB 146 no 40.0 32.4 0.013 0.042 0.028 3 2 no 0.370 0 0
1 119 ASN QD 124 yes 90.0 99.7 0.787 0.789 0.002 4 2 no 0.080 0 0
1 122 ARG QB 114 no 100.0 98.2 0.107 0.109 0.002 4 0 no 0.083 0 0
1 122 ARG QG 132 no 60.0 37.4 0.092 0.246 0.154 3 0 no 0.952 0 2
1 123 ARG QB 89 no 20.0 79.5 0.061 0.077 0.016 5 0 no 0.272 0 0
1 124 PHE QB 131 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.026 0 0
1 126 TYR QB 168 no 60.0 100.0 0.066 0.066 0.000 1 0 no 0.000 0 0
1 127 ILE QG 12 no 100.0 99.6 0.845 0.848 0.003 11 0 no 0.083 0 0
1 128 ASP QB 37 no 100.0 99.7 1.919 1.924 0.005 8 2 no 0.082 0 0
1 129 VAL QG 6 no 100.0 97.9 15.219 15.545 0.326 16 1 yes 1.100 2 3
1 132 LYS QB 70 yes 80.0 68.1 0.266 0.391 0.125 6 0 no 0.953 0 1
1 132 LYS QG 25 yes 90.0 77.9 2.431 3.121 0.690 9 1 yes 1.678 2 4
1 133 GLU QB 88 no 100.0 98.2 0.087 0.088 0.002 5 0 no 0.268 0 0
1 133 GLU QG 99 no 60.0 97.7 0.665 0.681 0.015 5 1 yes 1.394 1 3
1 134 ASP QB 113 no 90.0 85.4 0.006 0.007 0.001 4 0 no 0.131 0 0
1 136 ARG QB 112 no 70.0 25.0 0.037 0.146 0.110 4 0 no 0.467 0 0
1 136 ARG QG 69 no 70.0 59.4 0.028 0.047 0.019 6 0 no 0.379 0 0
1 137 TYR QB 87 yes 100.0 99.2 0.705 0.711 0.006 5 0 no 0.083 0 0
1 138 CYS QB 52 no 80.0 56.9 2.258 3.968 1.711 7 1 no 0.868 0 4
1 139 VAL QG 1 no 70.0 56.0 10.405 18.577 8.172 23 8 yes 2.492 52 77
1 140 GLU QB 27 no 60.0 76.9 0.503 0.655 0.151 9 2 no 0.599 0 4
1 140 GLU QG 101 no 60.0 15.3 0.140 0.920 0.779 5 2 yes 1.284 4 8
1 141 LYS QB 130 no 60.0 33.7 0.002 0.006 0.004 3 0 no 0.138 0 0
1 142 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 142 LEU QD 43 no 60.0 19.7 0.578 2.940 2.362 8 4 yes 1.451 1 6
1 143 ASN QB 62 no 60.0 0.1 0.004 3.115 3.111 7 3 no 0.294 0 0
1 143 ASN QD 82 no 60.0 21.2 0.498 2.351 1.853 6 3 no 0.294 0 0
1 144 GLY QA 153 yes 100.0 99.9 1.188 1.189 0.001 2 0 no 0.065 0 0
1 145 LEU QB 30 no 70.0 61.2 0.514 0.840 0.326 9 3 no 0.896 0 3
1 145 LEU QD 16 no 70.0 54.0 3.449 6.387 2.938 11 5 yes 2.955 28 40
1 146 LYS QB 129 no 90.0 97.6 0.197 0.202 0.005 3 0 no 0.153 0 0
1 147 ILE QG 45 no 60.0 55.9 0.293 0.524 0.231 7 0 yes 0.649 0 8
1 148 GLU QB 68 no 100.0 99.1 0.510 0.514 0.004 6 0 no 0.107 0 0
1 149 GLY QA 167 no 100.0 98.3 0.155 0.158 0.003 1 0 no 0.070 0 0
1 150 TYR QB 67 no 100.0 99.5 1.120 1.125 0.005 6 0 no 0.099 0 0
1 152 LEU QB 79 no 100.0 77.0 5.015 6.514 1.499 6 2 no 0.113 0 0
1 152 LEU QD 19 no 60.0 36.2 1.726 4.769 3.043 10 4 yes 2.351 15 26
1 153 VAL QG 57 yes 80.0 80.6 7.644 9.489 1.845 7 2 yes 1.246 4 10
1 155 LYS QB 24 no 60.0 4.8 0.136 2.856 2.720 9 1 yes 1.247 1 8
1 156 VAL QG 10 yes 90.0 86.3 12.405 14.374 1.969 13 1 yes 2.460 4 10
1 157 SER QB 152 no 60.0 30.3 0.098 0.323 0.225 2 0 yes 0.929 0 5
1 158 ASN QB 15 no 60.0 35.1 1.414 4.033 2.619 11 4 yes 2.550 6 18
1 158 ASN QD 56 yes 100.0 99.5 0.550 0.552 0.003 7 2 no 0.079 0 0
1 159 PRO QG 166 no 100.0 96.6 0.235 0.243 0.008 1 0 no 0.097 0 0
1 160 LEU QB 162 no 80.0 64.0 0.191 0.299 0.108 2 1 no 0.017 0 0
1 160 LEU QD 78 yes 80.0 70.6 2.983 4.223 1.240 6 2 yes 2.027 2 5
1 161 GLU QB 51 no 70.0 49.9 2.300 4.606 2.307 7 1 yes 1.455 3 6
stop_
save_
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