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 |
|
|
445900 |
2kku   |
16372 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kku
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.316
_Stereo_assign_list.Total_e_high_states 435.732
_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 23 MET QB 152 no 100.0 0.0 0.000 0.037 0.037 4 2 no 0.424 0 0
1 23 MET QG 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ILE QG 103 no 100.0 100.0 1.308 1.308 0.000 11 1 no 0.057 0 0
1 27 VAL QG 10 no 100.0 99.8 16.458 16.483 0.025 41 14 no 0.202 0 0
1 28 GLY QA 22 no 100.0 99.6 3.300 3.314 0.014 25 14 no 0.180 0 0
1 29 VAL QG 6 no 100.0 100.0 23.736 23.736 0.000 46 12 no 0.070 0 0
1 32 PRO QD 94 no 95.0 97.9 0.445 0.455 0.010 13 5 no 0.208 0 0
1 32 PRO QG 115 no 80.0 94.4 0.091 0.096 0.005 10 3 no 0.150 0 0
1 33 ILE QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 149 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 37 PHE QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASP QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 114 no 100.0 99.7 1.472 1.477 0.005 10 3 no 0.140 0 0
1 42 PHE QB 84 no 100.0 99.9 2.645 2.647 0.002 14 6 no 0.094 0 0
1 43 LYS QD 37 no 100.0 99.6 1.029 1.034 0.004 20 6 no 0.139 0 0
1 43 LYS QG 113 no 100.0 100.0 0.710 0.710 0.000 10 2 no 0.026 0 0
1 44 LYS QB 98 no 95.0 100.0 0.038 0.038 0.000 13 8 no 0.000 0 0
1 44 LYS QD 97 no 100.0 99.4 2.426 2.440 0.013 13 6 no 0.167 0 0
1 44 LYS QE 45 no 100.0 99.8 2.647 2.652 0.004 19 7 no 0.139 0 0
1 44 LYS QG 60 no 100.0 100.0 0.182 0.182 0.000 17 7 no 0.001 0 0
1 45 GLY QA 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 63 no 95.0 99.9 0.456 0.457 0.001 17 10 no 0.072 0 0
1 48 VAL QG 3 no 100.0 100.0 19.568 19.570 0.001 53 25 no 0.107 0 0
1 49 PHE QB 28 no 100.0 100.0 0.326 0.326 0.000 22 3 no 0.000 0 0
1 50 VAL QG 13 no 100.0 99.7 16.554 16.609 0.055 35 13 no 0.262 0 0
1 52 PRO QB 146 no 100.0 99.9 0.487 0.487 0.000 4 0 no 0.041 0 0
1 52 PRO QD 161 no 100.0 99.4 1.483 1.492 0.009 2 0 no 0.181 0 0
1 52 PRO QG 165 no 55.0 100.0 0.307 0.307 0.000 1 0 no 0.000 0 0
1 55 VAL QG 18 no 100.0 99.8 5.041 5.051 0.010 27 9 no 0.212 0 0
1 57 LYS QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QB 104 no 100.0 99.8 2.434 2.439 0.005 11 2 no 0.131 0 0
1 58 GLU QG 138 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.219 0 0
1 59 LEU QB 59 no 100.0 99.9 2.861 2.864 0.003 17 7 no 0.151 0 0
1 59 LEU QD 8 no 100.0 99.7 7.507 7.532 0.025 43 14 no 0.180 0 0
1 60 LYS QB 88 no 100.0 100.0 0.611 0.611 0.000 14 10 no 0.060 0 0
1 60 LYS QD 34 no 100.0 99.1 2.054 2.073 0.018 21 13 no 0.205 0 0
1 60 LYS QG 46 no 100.0 99.8 6.427 6.437 0.010 19 8 no 0.188 0 0
1 61 PRO QB 122 no 100.0 99.8 1.063 1.065 0.002 8 1 no 0.187 0 0
1 61 PRO QD 87 no 100.0 99.5 3.283 3.299 0.016 14 9 no 0.205 0 0
1 61 PRO QG 159 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 62 GLY QA 131 no 80.0 89.3 0.026 0.029 0.003 7 4 no 0.187 0 0
1 63 MET QB 29 no 100.0 99.9 1.166 1.166 0.001 22 6 no 0.091 0 0
1 64 LYS QB 17 no 100.0 96.8 1.459 1.508 0.049 28 11 no 0.316 0 0
1 64 LYS QD 80 no 100.0 99.9 5.432 5.439 0.008 15 9 no 0.150 0 0
1 64 LYS QE 62 no 80.0 83.2 0.068 0.082 0.014 17 9 no 0.195 0 0
1 64 LYS QG 30 no 100.0 96.8 0.547 0.565 0.018 22 9 no 0.294 0 0
1 65 PHE QB 14 no 100.0 100.0 1.485 1.485 0.000 32 9 no 0.036 0 0
1 66 VAL QG 11 no 100.0 100.0 22.442 22.444 0.002 39 10 no 0.083 0 0
1 67 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 77 VAL QG 24 no 100.0 100.0 6.116 6.116 0.000 23 7 no 0.076 0 0
1 78 GLY QA 16 no 100.0 99.5 1.822 1.832 0.010 28 11 no 0.201 0 0
1 79 GLU QB 42 no 100.0 100.0 0.754 0.754 0.000 19 5 no 0.062 0 0
1 79 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 81 ARG QB 49 no 100.0 99.9 0.928 0.928 0.000 18 6 no 0.050 0 0
1 81 ARG QG 79 no 100.0 99.2 2.349 2.368 0.019 15 6 no 0.208 0 0
1 82 ILE QG 19 no 100.0 96.2 1.671 1.737 0.066 26 10 no 0.327 0 0
1 83 LYS QB 51 no 100.0 97.1 1.002 1.031 0.029 18 7 no 0.280 0 0
1 83 LYS QD 119 no 95.0 100.0 0.140 0.140 0.000 9 3 no 0.000 0 0
1 83 LYS QG 75 no 100.0 99.7 0.213 0.214 0.001 15 4 no 0.054 0 0
1 84 ARG QB 130 no 90.0 100.0 0.111 0.111 0.000 7 3 no 0.000 0 0
1 84 ARG QD 151 no 65.0 100.0 0.191 0.191 0.000 4 2 no 0.000 0 0
1 84 ARG QG 124 no 90.0 99.0 0.408 0.412 0.004 8 2 no 0.201 0 0
1 86 VAL QG 20 no 100.0 100.0 15.028 15.029 0.000 25 3 no 0.048 0 0
1 87 LEU QB 85 no 100.0 99.8 1.753 1.756 0.004 14 7 no 0.114 0 0
1 87 LEU QD 33 no 100.0 100.0 20.599 20.599 0.000 21 9 no 0.000 0 0
1 88 SER QB 55 no 80.0 98.1 0.154 0.157 0.003 17 1 no 0.166 0 0
1 89 GLU QB 93 no 55.0 53.3 0.027 0.051 0.024 13 5 no 0.249 0 0
1 89 GLU QG 23 no 100.0 98.1 1.191 1.214 0.023 24 7 no 0.220 0 0
1 90 ASN QB 72 no 100.0 79.4 0.087 0.110 0.023 15 3 no 0.203 0 0
1 90 ASN QD 137 no 100.0 100.0 1.866 1.866 0.001 6 0 no 0.081 0 0
1 91 PRO QB 106 no 100.0 99.7 1.121 1.124 0.003 11 4 no 0.131 0 0
1 91 PRO QD 96 no 100.0 100.0 3.093 3.093 0.000 13 6 no 0.024 0 0
1 91 PRO QG 65 no 100.0 100.0 0.440 0.440 0.000 16 4 no 0.000 0 0
1 92 MET QB 116 no 100.0 100.0 1.627 1.627 0.000 10 4 no 0.000 0 0
1 93 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PHE QB 53 no 100.0 100.0 0.359 0.359 0.000 18 8 no 0.010 0 0
1 95 PHE QB 74 no 100.0 100.0 0.917 0.917 0.000 15 4 no 0.067 0 0
1 96 GLU QB 118 no 100.0 100.0 2.411 2.412 0.000 9 2 no 0.078 0 0
1 96 GLU QG 89 no 100.0 99.6 2.722 2.733 0.011 13 1 no 0.221 0 0
1 98 PHE QB 31 no 100.0 99.7 0.944 0.947 0.003 22 11 no 0.127 0 0
1 99 GLY QA 83 no 100.0 99.8 1.894 1.899 0.005 14 4 no 0.150 0 0
1 101 ARG QB 70 no 95.0 99.3 0.093 0.093 0.001 16 8 no 0.072 0 0
1 101 ARG QD 105 no 100.0 99.5 0.905 0.909 0.004 11 4 no 0.253 0 0
1 101 ARG QG 78 no 100.0 99.6 1.451 1.456 0.005 15 6 no 0.150 0 0
1 102 VAL QG 7 no 100.0 99.9 15.161 15.169 0.009 45 14 no 0.154 0 0
1 103 PHE QB 129 no 100.0 94.8 0.748 0.788 0.041 7 2 no 0.262 0 0
1 104 LEU QB 50 no 100.0 100.0 3.081 3.082 0.001 18 7 no 0.114 0 0
1 104 LEU QD 9 no 100.0 100.0 15.005 15.012 0.007 43 19 no 0.272 0 0
1 106 LYS QG 111 no 95.0 0.0 0.000 0.005 0.005 10 0 no 0.115 0 0
1 107 ASP QB 91 no 95.0 92.4 0.637 0.689 0.052 13 3 no 0.744 0 1
1 108 GLU QB 68 no 100.0 100.0 3.434 3.434 0.000 16 7 no 0.016 0 0
1 109 LEU QB 40 no 100.0 99.5 0.360 0.362 0.002 20 11 no 0.129 0 0
1 109 LEU QD 4 no 100.0 99.9 16.506 16.521 0.015 52 25 no 0.147 0 0
1 110 LYS QE 64 no 100.0 81.3 0.336 0.414 0.077 16 3 no 0.327 0 0
1 110 LYS QG 32 no 100.0 95.7 1.433 1.498 0.065 21 7 no 0.744 0 1
1 111 GLU QG 73 no 100.0 100.0 1.382 1.382 0.000 15 4 no 0.046 0 0
1 112 TYR QB 39 no 100.0 99.9 1.246 1.248 0.002 20 10 no 0.129 0 0
1 113 MET QB 99 no 100.0 99.8 1.723 1.726 0.004 12 2 no 0.124 0 0
1 113 MET QG 41 no 100.0 99.9 0.065 0.065 0.000 19 2 no 0.029 0 0
1 114 LYS QG 81 no 100.0 100.0 0.500 0.500 0.000 14 0 no 0.000 0 0
1 116 GLN QB 120 no 100.0 100.0 0.337 0.337 0.000 9 4 no 0.045 0 0
1 116 GLN QE 82 no 100.0 100.0 0.135 0.135 0.000 14 4 no 0.000 0 0
1 116 GLN QG 56 no 100.0 100.0 2.072 2.073 0.001 17 2 no 0.118 0 0
1 117 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 118 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 ARG QG 35 no 100.0 100.0 2.734 2.734 0.000 20 3 no 0.012 0 0
1 119 TRP QB 90 no 100.0 100.0 0.998 0.998 0.000 13 3 no 0.012 0 0
1 122 ARG QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 123 ARG QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 126 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LYS QG 134 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.268 0 0
1 128 LYS QB 128 no 100.0 99.8 0.284 0.285 0.001 7 2 no 0.080 0 0
1 128 LYS QG 44 no 100.0 99.0 0.606 0.613 0.006 19 7 no 0.220 0 0
1 129 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 130 LEU QB 58 no 80.0 100.0 0.058 0.058 0.000 17 7 no 0.000 0 0
1 130 LEU QD 12 no 100.0 99.4 5.625 5.657 0.032 36 17 no 0.249 0 0
1 131 TRP QB 100 no 100.0 99.0 0.518 0.524 0.005 12 3 no 0.196 0 0
1 132 MET QB 57 no 100.0 99.7 0.701 0.703 0.002 17 3 no 0.170 0 0
1 132 MET QG 47 no 100.0 100.0 3.400 3.400 0.000 18 5 no 0.001 0 0
1 134 ILE QG 27 no 100.0 100.0 0.297 0.297 0.000 22 3 no 0.000 0 0
1 135 GLU QB 95 no 55.0 93.5 0.068 0.073 0.005 13 6 no 0.201 0 0
1 136 LEU QB 43 no 100.0 99.9 1.338 1.340 0.002 19 7 no 0.093 0 0
1 136 LEU QD 1 no 100.0 99.7 28.748 28.843 0.095 64 19 no 0.327 0 0
1 137 GLU QB 125 no 100.0 99.3 3.380 3.402 0.023 8 4 no 0.280 0 0
1 138 ASP QB 52 no 100.0 99.4 0.387 0.389 0.002 18 8 no 0.107 0 0
1 139 VAL QG 5 no 100.0 99.9 15.293 15.306 0.013 48 8 no 0.216 0 0
1 140 LYS QB 48 no 100.0 99.0 0.590 0.596 0.006 18 6 no 0.216 0 0
1 141 LYS QB 86 no 100.0 100.0 1.754 1.754 0.000 14 8 no 0.075 0 0
1 141 LYS QD 69 no 100.0 99.9 1.545 1.545 0.001 16 8 no 0.117 0 0
1 141 LYS QE 21 no 100.0 97.9 2.037 2.080 0.043 25 13 no 0.250 0 0
1 141 LYS QG 38 no 100.0 99.3 2.157 2.172 0.015 20 10 no 0.189 0 0
1 142 TYR QB 92 no 100.0 100.0 3.427 3.429 0.002 13 4 no 0.106 0 0
1 144 LYS QB 109 no 100.0 100.0 0.057 0.057 0.000 11 6 no 0.000 0 0
1 144 LYS QG 107 no 100.0 100.0 0.545 0.545 0.000 11 5 no 0.000 0 0
1 145 PRO QD 108 no 100.0 99.1 1.197 1.208 0.011 11 6 no 0.220 0 0
1 146 ILE QG 117 no 100.0 0.0 0.000 0.002 0.002 9 0 no 0.139 0 0
1 147 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0
1 148 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 PRO QD 102 no 75.0 99.6 0.593 0.595 0.002 11 0 no 0.132 0 0
1 148 PRO QG 126 no 100.0 99.3 1.297 1.305 0.009 7 0 no 0.174 0 0
1 149 LYS QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 150 ARG QB 127 no 100.0 100.0 0.438 0.438 0.000 7 2 no 0.014 0 0
1 150 ARG QG 77 no 100.0 99.7 2.957 2.965 0.008 15 6 no 0.171 0 0
1 151 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 151 LEU QD 67 no 100.0 99.5 2.196 2.206 0.010 16 7 no 0.214 0 0
1 152 VAL QG 2 no 100.0 99.9 18.162 18.173 0.011 54 25 no 0.170 0 0
1 153 PRO QB 141 no 90.0 100.0 0.368 0.368 0.000 5 1 no 0.000 0 0
1 153 PRO QD 54 no 100.0 99.8 2.037 2.041 0.004 18 14 no 0.154 0 0
1 154 VAL QG 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 155 GLY QA 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 GLY QA 61 no 100.0 99.5 1.191 1.197 0.005 17 9 no 0.150 0 0
1 157 GLN QB 66 no 100.0 100.0 0.077 0.077 0.000 16 7 no 0.000 0 0
1 157 GLN QE 26 no 100.0 99.3 2.261 2.276 0.015 23 13 no 0.171 0 0
1 157 GLN QG 101 no 90.0 93.7 0.141 0.151 0.010 12 7 no 0.169 0 0
1 158 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 159 LEU QB 25 no 100.0 100.0 4.892 4.893 0.001 23 9 no 0.102 0 0
1 159 LEU QD 15 no 100.0 100.0 18.617 18.625 0.008 29 15 no 0.147 0 0
1 160 ARG QB 36 no 100.0 99.7 1.239 1.243 0.004 20 6 no 0.171 0 0
1 160 ARG QD 139 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 160 ARG QG 71 no 100.0 97.8 2.076 2.122 0.046 15 3 no 0.424 0 0
1 161 GLU QB 142 no 30.0 95.7 0.005 0.006 0.000 5 2 no 0.058 0 0
stop_
save_
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