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 |
|
|
612326 |
2n8m   |
25855 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 7.6
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 24.0
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 100.065
_Stereo_assign_list.Total_e_high_states 230.850
_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 14 PHE QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 MET QB 94 no 50.0 41.2 0.000 0.000 0.000 6 0 no 0.026 0 0
1 19 PRO QD 151 no 91.7 5.8 0.000 0.004 0.004 2 0 no 0.174 0 0
1 20 PRO QB 106 no 50.0 83.2 0.231 0.278 0.047 5 0 yes 1.192 2 3
1 21 GLU QB 80 no 100.0 99.4 0.121 0.122 0.001 7 0 no 0.082 0 0
1 22 GLN QB 47 no 100.0 99.1 0.416 0.419 0.004 10 2 no 0.145 0 0
1 22 GLN QE 108 no 83.3 99.5 0.115 0.116 0.001 5 4 no 0.082 0 0
1 22 GLN QG 35 no 83.3 97.8 0.286 0.293 0.006 11 6 no 0.205 0 0
1 23 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 VAL QG 55 no 58.3 15.3 0.221 1.447 1.226 9 1 yes 1.025 1 13
1 27 VAL QG 25 no 33.3 15.6 0.200 1.279 1.079 13 3 yes 1.174 3 5
1 28 PHE QB 30 no 91.7 43.6 0.144 0.330 0.186 11 3 yes 1.495 1 1
1 29 ILE QG 58 no 83.3 99.8 0.457 0.458 0.001 9 2 no 0.000 0 0
1 30 PRO QB 72 no 8.3 6.1 0.000 0.001 0.001 8 3 no 0.099 0 0
1 30 PRO QD 13 no 58.3 10.2 0.222 2.182 1.960 15 5 yes 1.597 11 11
1 30 PRO QG 65 no 100.0 100.0 0.337 0.337 0.000 9 6 no 0.021 0 0
1 32 GLN QB 62 no 50.0 46.8 0.072 0.154 0.082 9 4 no 0.227 0 0
1 32 GLN QE 126 no 66.7 100.0 0.090 0.090 0.000 4 4 no 0.000 0 0
1 32 GLN QG 19 no 66.7 1.3 0.151 11.548 11.397 14 8 yes 5.675 7 11
1 34 VAL QG 5 no 100.0 93.2 14.744 15.825 1.081 21 5 yes 1.590 4 11
1 35 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ILE QG 21 no 100.0 99.9 0.165 0.165 0.000 13 0 no 0.038 0 0
1 38 ILE QG 57 no 100.0 99.8 0.428 0.429 0.001 9 2 no 0.041 0 0
1 39 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 116 no 100.0 99.8 0.070 0.070 0.000 4 0 no 0.914 0 1
1 43 GLN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 HIS QB 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 ILE QG 20 no 100.0 68.9 4.280 6.207 1.927 13 0 yes 2.852 5 9
1 46 LYS QG 93 no 41.7 99.8 0.017 0.017 0.000 6 0 no 0.020 0 0
1 47 GLN QB 56 no 83.3 76.3 0.024 0.031 0.007 9 2 no 0.205 0 0
1 47 GLN QG 156 no 58.3 72.1 0.018 0.025 0.007 2 2 no 0.205 0 0
1 48 LEU QB 10 yes 83.3 50.7 1.084 2.138 1.055 16 4 yes 1.150 5 12
1 48 LEU QD 6 no 91.7 57.6 2.305 4.005 1.699 20 6 yes 2.087 4 12
1 50 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 51 PHE QB 68 no 33.3 100.0 0.084 0.084 0.000 8 0 no 0.000 0 0
1 53 SER QB 154 no 50.0 83.9 1.085 1.294 0.209 2 1 no 0.535 0 1
1 56 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 LYS QB 12 no 75.0 7.7 0.015 0.196 0.181 16 8 no 0.955 0 3
1 57 LYS QG 11 no 41.7 70.5 0.376 0.533 0.158 16 7 no 0.536 0 2
1 58 ILE QG 41 no 100.0 61.4 0.414 0.674 0.260 10 0 yes 1.014 1 4
1 60 PRO QD 105 no 50.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 61 PRO QB 102 no 83.3 46.0 0.074 0.162 0.087 6 4 no 0.462 0 0
1 61 PRO QD 76 no 100.0 55.9 0.205 0.366 0.162 8 8 no 0.462 0 0
1 61 PRO QG 125 no 100.0 100.0 0.276 0.276 0.000 4 4 no 0.000 0 0
1 62 GLU QB 169 no 66.7 45.2 0.241 0.533 0.292 1 0 yes 1.220 1 4
1 64 PRO QB 84 no 100.0 92.2 0.564 0.611 0.047 7 2 no 0.488 0 0
1 64 PRO QD 82 no 100.0 88.8 0.384 0.433 0.048 7 1 no 0.488 0 0
1 64 PRO QG 137 no 83.3 100.0 0.070 0.070 0.000 3 1 no 0.000 0 0
1 66 SER QB 115 no 58.3 11.7 0.085 0.723 0.639 4 0 yes 2.678 1 2
1 67 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 67 LYS QG 122 no 100.0 76.3 0.008 0.010 0.002 4 2 no 0.203 0 0
1 68 VAL QG 22 no 100.0 100.0 1.793 1.793 0.000 13 2 no 0.000 0 0
1 69 ARG QB 71 no 50.0 9.3 0.010 0.104 0.094 8 2 no 0.181 0 0
1 70 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 MET QG 61 no 83.3 100.0 0.014 0.014 0.000 9 4 no 0.000 0 0
1 71 VAL QG 43 no 91.7 90.3 3.666 4.058 0.392 10 1 yes 1.400 1 5
1 72 VAL QG 24 no 100.0 73.9 0.715 0.967 0.252 13 3 yes 1.256 1 2
1 75 GLY QA 114 no 66.7 97.6 0.036 0.037 0.001 4 0 no 0.080 0 0
1 76 PRO QB 98 no 33.3 100.0 0.001 0.001 0.000 6 3 no 0.128 0 0
1 76 PRO QD 168 no 58.3 100.0 0.123 0.123 0.000 1 0 no 0.000 0 0
1 76 PRO QG 148 no 25.0 100.0 0.037 0.037 0.000 2 0 no 0.000 0 0
1 77 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QD 86 no 50.0 70.0 0.189 0.270 0.081 7 3 yes 1.329 2 2
1 78 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 GLN QE 153 yes 100.0 74.4 0.221 0.298 0.076 2 1 no 0.000 0 0
1 81 PHE QB 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 82 LYS QD 97 no 41.7 57.3 0.276 0.481 0.205 6 3 yes 1.190 1 3
1 82 LYS QG 136 no 16.7 100.0 0.003 0.003 0.000 3 1 no 0.000 0 0
1 84 GLN QB 113 yes 83.3 92.8 0.431 0.465 0.034 4 0 no 0.453 0 0
1 84 GLN QE 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 GLY QA 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 ARG QG 96 yes 91.7 51.2 0.496 0.968 0.472 6 2 no 0.216 0 0
1 87 ILE QG 29 no 58.3 0.8 0.037 4.508 4.470 11 0 yes 3.948 11 13
1 88 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 90 LYS QD 28 no 100.0 36.8 2.036 5.532 3.497 11 0 yes 2.307 11 12
1 91 LEU QB 16 no 100.0 98.5 0.675 0.686 0.010 14 4 no 0.344 0 0
1 91 LEU QD 4 no 66.7 48.7 3.508 7.201 3.693 24 8 yes 2.817 12 30
1 92 LYS QB 40 no 50.0 16.2 0.055 0.341 0.285 10 0 yes 1.090 2 3
1 92 LYS QD 45 no 50.0 16.8 0.033 0.197 0.164 10 2 no 0.936 0 3
1 93 GLU QB 60 no 91.7 41.3 0.117 0.284 0.166 9 4 no 0.000 0 0
1 93 GLU QG 23 no 75.0 62.9 0.796 1.265 0.469 13 3 yes 1.704 1 5
1 94 GLU QB 15 no 91.7 44.7 1.265 2.828 1.562 14 2 yes 1.264 2 3
1 95 ASN QB 73 no 25.0 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 ASN QD 124 no 58.3 100.0 0.072 0.072 0.000 4 4 no 0.000 0 0
1 96 PHE QB 171 no 100.0 70.6 1.455 2.060 0.605 1 1 yes 1.270 1 5
1 97 PHE QB 79 no 25.0 17.2 0.000 0.000 0.000 7 0 no 0.044 0 0
1 99 PRO QB 51 no 100.0 98.4 1.014 1.030 0.016 9 0 no 0.256 0 0
1 100 LYS QB 112 no 91.7 89.3 0.204 0.229 0.025 4 0 no 0.543 0 1
1 101 GLU QB 78 no 75.0 27.0 0.048 0.179 0.131 7 0 no 0.708 0 3
1 102 GLU QB 39 yes 83.3 12.6 3.804 30.094 26.290 10 0 yes 5.717 22 23
1 103 VAL QG 3 no 91.7 85.7 19.671 22.944 3.273 26 6 yes 2.702 11 28
1 104 LYS QB 33 no 100.0 100.0 0.004 0.004 0.000 11 5 no 0.229 0 0
1 104 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 105 LEU QB 32 no 83.3 96.3 0.222 0.230 0.009 11 4 no 0.245 0 0
1 105 LEU QD 1 no 100.0 70.3 4.081 5.803 1.722 30 9 yes 1.995 4 20
1 106 GLU QB 69 no 66.7 37.1 0.300 0.809 0.509 8 1 yes 1.235 2 11
1 109 ILE QG 104 no 91.7 99.9 0.006 0.006 0.000 5 0 no 0.261 0 0
1 110 ARG QB 59 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 110 ARG QD 14 no 66.7 36.0 0.405 1.124 0.719 15 8 yes 1.448 3 4
1 110 ARG QG 63 no 100.0 94.7 0.003 0.003 0.000 9 5 no 0.179 0 0
1 111 VAL QG 9 no 75.0 90.0 2.824 3.138 0.314 17 7 no 0.799 0 6
1 112 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 112 PRO QD 27 no 91.7 90.0 0.953 1.059 0.106 12 5 no 0.607 0 2
1 117 GLY QA 42 no 100.0 97.9 2.344 2.395 0.051 10 1 no 0.521 0 1
1 118 ARG QD 18 no 83.3 67.2 0.999 1.486 0.488 14 5 yes 1.722 2 2
1 119 VAL QG 38 no 41.7 42.3 0.163 0.385 0.222 10 0 no 0.785 0 4
1 121 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LYS QG 164 no 8.3 0.9 0.000 0.029 0.029 1 0 no 0.499 0 0
1 127 VAL QG 120 no 33.3 81.8 0.096 0.117 0.021 4 1 no 0.343 0 0
1 128 ASN QB 48 no 66.7 36.7 0.092 0.251 0.159 10 4 no 0.733 0 3
1 128 ASN QD 123 no 50.0 100.0 0.033 0.033 0.000 4 4 no 0.000 0 0
1 130 LEU QB 95 yes 75.0 74.5 0.705 0.946 0.241 6 2 no 0.916 0 3
1 130 LEU QD 70 no 58.3 20.9 0.005 0.023 0.018 8 2 no 0.357 0 0
1 131 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QG 77 yes 83.3 69.0 0.161 0.234 0.073 7 0 no 0.564 0 2
1 133 LEU QB 101 no 33.3 26.6 0.001 0.003 0.002 6 4 no 0.104 0 0
1 133 LEU QD 100 no 50.0 9.6 0.000 0.005 0.004 6 4 no 0.119 0 0
1 137 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 VAL QG 54 no 100.0 100.0 1.524 1.524 0.000 9 1 no 0.000 0 0
1 139 VAL QG 130 no 100.0 100.0 0.028 0.028 0.000 3 0 no 0.000 0 0
1 140 VAL QG 81 no 66.7 50.7 0.708 1.395 0.687 7 1 yes 1.435 2 7
1 141 PRO QB 53 no 91.7 85.5 0.350 0.409 0.060 9 1 no 0.791 0 1
1 143 ASP QB 110 no 25.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 GLN QG 170 no 100.0 100.0 0.023 0.023 0.000 1 1 no 0.528 0 1
1 146 PRO QB 163 no 91.7 81.6 2.372 2.907 0.535 1 0 yes 1.459 2 5
1 146 PRO QD 52 yes 91.7 74.5 0.115 0.154 0.039 9 1 no 0.528 0 1
1 147 ASP QB 91 no 83.3 94.5 0.023 0.024 0.001 6 0 no 0.095 0 0
1 148 GLU QG 50 no 100.0 97.2 1.064 1.094 0.031 9 0 no 0.220 0 0
1 149 ASN QB 34 no 83.3 80.9 0.087 0.108 0.021 11 6 no 0.394 0 0
1 149 ASN QD 99 no 91.7 94.0 0.344 0.367 0.022 6 4 no 0.461 0 0
1 150 GLU QB 83 yes 91.7 54.6 0.271 0.497 0.225 7 2 no 0.927 0 2
1 150 GLU QG 138 yes 100.0 91.4 1.519 1.661 0.142 3 2 no 0.927 0 2
1 151 GLN QB 121 yes 91.7 99.7 0.198 0.199 0.001 4 2 no 0.000 0 0
1 151 GLN QE 140 no 41.7 100.0 0.112 0.112 0.000 3 3 no 0.000 0 0
1 151 GLN QG 17 no 83.3 72.7 2.769 3.810 1.041 14 5 yes 1.685 5 11
1 152 VAL QG 7 no 91.7 89.8 4.055 4.513 0.458 18 0 yes 1.475 1 6
1 153 ILE QG 37 no 100.0 100.0 0.255 0.255 0.000 10 0 no 0.000 0 0
1 154 VAL QG 26 no 75.0 65.9 1.893 2.874 0.981 12 1 yes 1.751 3 9
1 155 LYS QB 129 no 83.3 100.0 0.686 0.686 0.000 3 0 no 0.000 0 0
1 155 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 155 LYS QE 75 no 41.7 81.3 0.407 0.500 0.093 8 7 no 0.791 0 2
1 155 LYS QG 85 no 75.0 26.5 0.095 0.359 0.264 7 3 yes 1.424 2 3
1 157 ILE QG 36 no 83.3 100.0 0.133 0.133 0.000 10 0 no 0.023 0 0
1 158 GLY QA 90 no 100.0 99.1 1.044 1.054 0.010 6 0 no 0.346 0 0
1 159 HIS QB 103 no 50.0 78.5 0.107 0.136 0.029 5 0 no 0.569 0 1
1 160 PHE QB 162 no 41.7 6.8 1.105 16.183 15.078 1 0 yes 5.729 11 11
1 161 TYR QB 67 no 16.7 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 164 GLN QB 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 165 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 167 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 169 LYS QG 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 171 ARG QG 66 no 66.7 83.6 0.083 0.100 0.016 8 0 no 0.579 0 3
1 172 ASP QB 88 no 25.0 70.7 0.007 0.010 0.003 6 0 no 0.136 0 0
1 173 ILE QG 87 no 16.7 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 174 LEU QB 31 no 91.7 42.2 0.027 0.064 0.037 11 4 no 0.454 0 0
1 174 LEU QD 2 no 100.0 79.9 17.935 22.443 4.508 28 10 yes 3.548 12 25
1 176 GLN QE 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 176 GLN QG 44 no 41.7 38.9 0.042 0.108 0.066 10 2 no 0.486 0 0
1 177 VAL QG 8 no 66.7 3.8 0.024 0.619 0.595 17 4 yes 1.011 2 8
1 178 LYS QG 49 no 83.3 55.1 0.210 0.382 0.171 9 0 yes 1.201 1 2
1 179 GLN QE 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 HIS QB 127 no 91.7 90.9 0.072 0.079 0.007 3 0 no 0.688 0 2
2 1 U Q5' 159 no 16.7 0.9 0.000 0.000 0.000 1 0 no 0.025 0 0
2 2 C Q5' 135 no 33.3 99.4 0.027 0.028 0.000 3 1 no 0.551 0 1
2 3 G Q5' 158 no 66.7 99.9 0.965 0.965 0.001 1 0 no 0.048 0 0
2 4 G Q2 143 yes 75.0 68.7 0.285 0.414 0.130 2 0 yes 1.141 1 1
2 4 G Q5' 157 no 66.7 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
2 5 A Q5' 142 no 100.0 100.0 0.130 0.130 0.000 2 0 no 0.000 0 0
2 5 A Q6 141 yes 100.0 100.0 2.615 2.615 0.000 2 0 no 0.018 0 0
2 6 C Q5' 152 no 100.0 100.0 0.763 0.763 0.000 2 1 no 0.019 0 0
stop_
save_
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