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 |
|
|
587630 |
2mlw   |
19834 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mlw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 74
_Stereo_assign_list.Swap_percentage 43.0
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 29.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 117.061
_Stereo_assign_list.Total_e_high_states 701.943
_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 2 SER QB 107 no 95.0 94.6 4.896 5.178 0.282 14 4 yes 1.251 1 2
1 3 ILE QG 13 yes 100.0 79.6 4.990 6.265 1.275 39 13 yes 1.935 8 8
1 4 GLU QB 66 no 95.0 49.2 0.255 0.519 0.264 22 6 yes 2.218 1 21
1 4 GLU QG 118 yes 90.0 70.7 0.918 1.298 0.380 13 5 no 0.133 0 0
1 5 ILE QG 28 yes 100.0 93.9 1.707 1.817 0.110 30 0 no 0.309 0 0
1 6 TYR QB 153 no 100.0 99.4 0.145 0.146 0.001 6 0 no 0.061 0 0
1 8 ASP QB 90 yes 100.0 95.3 1.355 1.421 0.066 17 4 no 0.286 0 0
1 9 ASP QB 134 yes 100.0 98.7 0.907 0.919 0.012 10 2 no 0.158 0 0
1 10 GLY QA 104 no 100.0 99.9 2.084 2.086 0.002 14 0 no 0.121 0 0
1 11 ASN QB 114 yes 100.0 81.5 5.690 6.982 1.292 13 3 no 0.204 0 0
1 13 LEU QB 65 yes 100.0 99.1 2.841 2.866 0.025 22 4 no 0.243 0 0
1 13 LEU QD 71 no 60.0 47.8 1.771 3.709 1.938 20 5 yes 1.276 7 14
1 14 PRO QB 152 no 100.0 100.0 0.367 0.367 0.000 7 4 no 0.000 0 0
1 14 PRO QG 136 no 100.0 77.6 1.850 2.385 0.535 10 5 no 0.046 0 0
1 15 TYR QB 132 no 100.0 54.1 0.008 0.014 0.007 10 0 no 0.244 0 0
1 17 VAL QG 7 no 100.0 98.2 21.878 22.286 0.408 41 18 no 0.579 0 4
1 18 PHE QB 21 no 100.0 98.5 3.742 3.799 0.058 35 12 no 0.339 0 0
1 19 LEU QD 120 yes 80.0 73.1 1.343 1.837 0.494 13 6 yes 1.256 4 13
1 20 ASN QD 80 yes 80.0 77.7 2.107 2.712 0.605 19 10 no 0.824 0 8
1 21 LEU QB 133 no 90.0 27.9 0.017 0.061 0.044 10 2 yes 1.016 1 1
1 21 LEU QD 68 no 100.0 99.9 11.604 11.620 0.016 22 13 no 0.165 0 0
1 22 GLU QG 139 no 70.0 81.1 1.183 1.458 0.275 9 0 yes 1.576 14 14
1 23 ASN QB 105 no 65.0 72.1 1.894 2.628 0.734 14 2 yes 1.217 4 17
1 23 ASN QD 59 no 70.0 60.0 0.786 1.310 0.524 23 8 no 0.961 0 11
1 24 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 24 GLU QG 106 yes 100.0 98.9 0.690 0.698 0.008 14 4 no 0.131 0 0
1 25 HIS QB 31 yes 100.0 99.8 6.700 6.714 0.014 30 16 no 0.131 0 0
1 27 TYR QB 112 no 100.0 100.0 0.735 0.735 0.000 13 1 no 0.000 0 0
1 29 GLN QB 12 no 100.0 99.2 12.249 12.342 0.093 40 13 no 0.232 0 0
1 29 GLN QE 97 no 100.0 79.3 0.716 0.903 0.187 17 14 no 0.084 0 0
1 29 GLN QG 51 yes 100.0 99.7 6.229 6.246 0.017 25 10 no 0.141 0 0
1 31 ILE QG 81 yes 100.0 98.0 0.994 1.014 0.020 18 0 no 0.181 0 0
1 32 GLN QB 35 no 100.0 77.5 6.461 8.338 1.877 29 16 no 0.290 0 0
1 32 GLN QE 131 no 65.0 87.7 0.169 0.193 0.024 11 6 no 0.671 0 8
1 32 GLN QG 18 yes 100.0 98.1 0.416 0.423 0.008 36 21 no 0.140 0 0
1 33 LEU QB 2 no 100.0 89.7 8.285 9.231 0.946 48 30 no 0.339 0 0
1 33 LEU QD 15 no 95.0 98.6 8.738 8.863 0.125 37 19 yes 1.265 2 2
1 35 GLN QB 99 no 100.0 98.8 2.458 2.488 0.030 16 4 no 0.386 0 0
1 35 GLN QE 124 no 65.0 14.5 0.078 0.538 0.461 12 3 no 0.436 0 0
1 35 GLN QG 130 no 35.0 77.3 0.093 0.120 0.027 11 5 no 0.216 0 0
1 36 LEU QB 9 yes 100.0 86.8 5.762 6.639 0.876 41 25 yes 1.138 6 6
1 36 LEU QD 8 no 100.0 94.8 11.013 11.619 0.605 41 22 no 0.103 0 0
1 37 PHE QB 117 yes 95.0 95.3 1.016 1.067 0.051 13 5 no 0.025 0 0
1 39 HIS QB 113 yes 100.0 100.0 2.367 2.367 0.000 13 2 no 0.004 0 0
1 40 GLU QB 20 yes 100.0 89.8 8.284 9.221 0.937 35 12 no 0.277 0 0
1 40 GLU QG 39 no 100.0 100.0 4.348 4.350 0.002 27 10 no 0.076 0 0
1 41 VAL QG 29 yes 100.0 99.2 4.989 5.028 0.039 30 9 no 0.227 0 0
1 44 ASN QB 77 no 100.0 100.0 4.134 4.136 0.002 19 7 no 0.145 0 0
1 44 ASN QD 61 no 100.0 84.3 10.401 12.334 1.933 23 12 yes 1.276 4 8
1 45 GLY QA 84 yes 100.0 99.9 2.060 2.062 0.001 18 5 no 0.121 0 0
1 46 GLN QB 110 yes 100.0 99.9 1.841 1.842 0.001 14 6 no 0.065 0 0
1 46 GLN QE 60 no 100.0 98.7 5.113 5.181 0.068 23 12 no 0.180 0 0
1 47 LEU QD 70 no 95.0 88.5 15.957 18.037 2.080 21 11 yes 1.928 4 7
1 48 ASP QB 45 yes 100.0 96.4 5.901 6.121 0.220 26 5 no 0.181 0 0
1 49 LEU QB 94 yes 100.0 99.7 2.378 2.384 0.007 17 8 no 0.106 0 0
1 49 LEU QD 40 no 90.0 79.0 2.094 2.651 0.557 27 11 yes 1.524 6 8
1 51 LYS QB 36 yes 100.0 28.2 0.805 2.852 2.046 28 12 no 0.088 0 0
1 51 LYS QE 156 no 100.0 100.0 3.103 3.103 0.000 6 1 no 0.018 0 0
1 53 LEU QB 11 yes 100.0 78.3 7.785 9.945 2.160 40 13 no 0.873 0 2
1 53 LEU QD 96 no 100.0 99.9 12.262 12.270 0.008 17 10 no 0.095 0 0
1 54 LYS QB 23 yes 100.0 75.6 2.300 3.040 0.741 33 13 no 0.225 0 0
1 55 LYS QB 14 yes 100.0 71.1 2.755 3.873 1.118 37 15 no 0.675 0 1
1 55 LYS QE 100 yes 100.0 98.7 1.143 1.158 0.015 15 5 no 0.140 0 0
1 55 LYS QG 17 no 100.0 48.1 1.586 3.300 1.714 36 16 no 0.158 0 0
1 57 GLN QB 75 yes 100.0 99.6 2.578 2.590 0.012 19 6 no 0.125 0 0
1 57 GLN QE 93 no 100.0 99.7 2.917 2.925 0.008 17 8 no 0.094 0 0
1 57 GLN QG 48 yes 100.0 99.9 5.230 5.236 0.006 26 11 no 0.092 0 0
1 59 GLN QB 24 yes 100.0 98.9 3.344 3.381 0.037 33 15 no 0.191 0 0
1 59 GLN QE 16 no 100.0 74.3 3.350 4.508 1.158 37 21 no 0.127 0 0
1 59 GLN QG 62 yes 100.0 99.8 3.874 3.881 0.007 23 17 no 0.228 0 0
1 60 PRO QB 67 yes 100.0 99.6 2.229 2.238 0.008 22 12 no 0.130 0 0
1 60 PRO QD 103 yes 100.0 100.0 0.139 0.139 0.000 15 12 no 0.007 0 0
1 60 PRO QG 26 yes 100.0 82.2 9.481 11.535 2.054 32 19 no 0.157 0 0
1 61 ASP QB 73 no 100.0 100.0 1.765 1.765 0.001 19 1 no 0.087 0 0
1 62 LEU QB 38 no 100.0 74.4 2.477 3.330 0.853 27 8 no 0.191 0 0
1 62 LEU QD 109 no 100.0 100.0 10.016 10.019 0.003 14 5 no 0.100 0 0
1 64 ILE QG 72 yes 100.0 99.1 1.142 1.152 0.010 20 6 no 0.168 0 0
1 65 ILE QG 27 yes 100.0 97.2 0.993 1.022 0.029 31 5 no 0.215 0 0
1 68 ASN QD 123 yes 100.0 99.7 3.019 3.029 0.010 12 3 no 0.182 0 0
1 69 ASN QB 79 yes 100.0 77.4 9.055 11.705 2.650 19 8 no 0.057 0 0
1 69 ASN QD 102 no 100.0 82.2 1.896 2.308 0.412 15 7 no 0.124 0 0
1 70 MET QB 170 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 70 MET QG 127 yes 100.0 99.9 4.322 4.328 0.006 12 6 no 0.069 0 0
1 72 LEU QB 37 yes 100.0 99.8 2.228 2.232 0.004 27 6 no 0.156 0 0
1 72 LEU QD 44 no 90.0 84.0 17.483 20.824 3.341 27 15 yes 2.360 16 25
1 73 LYS QB 34 yes 100.0 98.5 3.856 3.915 0.059 29 9 no 0.526 0 1
1 73 LYS QD 57 yes 100.0 84.4 3.598 4.263 0.665 24 8 no 0.181 0 0
1 73 LYS QE 155 yes 85.0 75.5 1.090 1.444 0.354 6 1 yes 1.531 3 3
1 73 LYS QG 69 no 100.0 91.6 4.064 4.436 0.371 21 11 no 0.010 0 0
1 74 LYS QB 86 yes 100.0 98.0 4.737 4.833 0.096 18 6 no 0.771 0 2
1 74 LYS QD 56 yes 100.0 96.4 2.464 2.557 0.093 24 8 no 0.771 0 1
1 75 SER QB 141 yes 85.0 27.9 0.843 3.022 2.179 9 6 no 0.619 0 1
1 76 PHE QB 144 no 25.0 2.2 0.043 1.966 1.923 8 1 yes 1.913 9 10
1 77 SER QB 129 no 80.0 33.0 1.383 4.189 2.806 11 4 yes 1.879 8 9
1 80 SER QB 143 no 45.0 57.4 0.909 1.585 0.676 8 0 yes 1.931 9 9
1 82 LEU QB 50 yes 100.0 56.6 3.011 5.317 2.305 25 9 yes 2.501 4 5
1 82 LEU QD 4 no 100.0 87.2 3.572 4.096 0.525 42 17 yes 1.270 3 13
1 86 LEU QD 172 yes 85.0 52.1 0.581 1.115 0.535 1 1 no 0.622 0 1
1 89 GLN QE 92 no 75.0 4.3 0.018 0.421 0.403 17 8 yes 1.671 4 5
1 89 GLN QG 64 yes 100.0 99.8 4.924 4.935 0.011 22 4 no 0.154 0 0
1 93 GLU QB 161 no 100.0 99.4 2.515 2.529 0.015 4 0 no 0.245 0 0
1 94 GLY QA 142 no 85.0 99.0 0.006 0.006 0.000 8 0 no 0.149 0 0
1 95 VAL QG 74 no 90.0 91.7 2.382 2.598 0.216 19 4 yes 1.159 1 3
1 96 LEU QB 111 yes 95.0 98.4 1.741 1.769 0.028 13 0 no 0.576 0 1
1 97 GLY QA 122 no 45.0 21.6 0.246 1.139 0.893 12 2 yes 1.710 8 8
1 99 SER QB 98 yes 100.0 99.3 2.512 2.531 0.019 16 0 no 0.224 0 0
1 101 ASP QB 116 yes 85.0 53.3 0.692 1.299 0.607 13 4 yes 1.479 6 7
1 105 GLN QE 164 no 100.0 99.4 1.086 1.092 0.006 3 0 no 0.156 0 0
1 106 ASN QB 147 yes 85.0 90.9 0.754 0.829 0.076 8 2 no 0.712 0 1
1 106 ASN QD 137 no 90.0 48.7 0.544 1.117 0.573 10 6 yes 1.908 4 4
1 110 HIS QB 154 yes 95.0 55.9 0.131 0.235 0.104 6 1 no 0.779 0 1
1 112 PHE QB 167 no 95.0 96.6 1.709 1.769 0.060 2 0 yes 1.041 1 1
1 115 LEU QD 115 no 50.0 8.9 0.349 3.909 3.560 13 4 yes 2.559 16 23
1 123 TRP QB 159 no 50.0 2.7 0.026 0.979 0.953 5 0 yes 1.940 10 10
1 127 ASN QB 108 no 45.0 12.8 0.279 2.186 1.907 14 5 yes 2.005 12 26
1 127 ASN QD 158 no 95.0 90.5 1.173 1.297 0.124 6 5 no 0.986 0 1
1 129 GLN QB 95 no 70.0 43.1 1.504 3.489 1.986 17 9 yes 1.191 1 32
1 129 GLN QE 32 no 100.0 75.7 6.823 9.015 2.192 30 18 yes 0.825 0 14
1 129 GLN QG 126 no 70.0 38.1 0.051 0.134 0.083 12 6 no 0.240 0 0
1 131 ASP QB 49 yes 100.0 94.4 2.934 3.108 0.174 25 7 no 0.267 0 0
1 133 GLY QA 82 no 100.0 96.4 2.716 2.818 0.101 18 2 yes 1.163 1 1
1 135 SER QB 25 no 70.0 38.1 2.481 6.511 4.030 32 10 yes 2.211 20 43
1 138 SER QB 63 no 60.0 15.9 0.288 1.816 1.528 22 2 yes 1.689 9 22
1 139 TYR QB 162 no 90.0 84.2 3.582 4.256 0.674 4 2 no 0.986 0 2
1 142 SER QB 88 no 65.0 25.5 0.154 0.602 0.449 17 1 yes 1.948 3 9
1 146 VAL QG 3 no 100.0 99.7 23.528 23.599 0.071 45 14 no 0.269 0 0
1 147 SER QB 85 no 70.0 55.4 1.526 2.754 1.228 18 6 yes 1.565 23 49
1 148 GLN QE 169 no 100.0 98.8 0.658 0.665 0.008 2 1 no 0.245 0 0
1 149 GLY QA 5 yes 100.0 90.8 8.181 9.005 0.824 41 10 no 0.946 0 5
1 150 GLU QG 121 no 100.0 96.7 0.289 0.299 0.010 13 7 no 0.149 0 0
1 151 GLU QB 30 no 95.0 66.0 2.498 3.785 1.287 30 15 yes 2.339 7 10
1 151 GLU QG 87 yes 95.0 83.5 4.747 5.682 0.935 18 8 yes 2.097 6 14
1 153 GLY QA 89 yes 100.0 99.8 4.647 4.654 0.007 17 2 no 0.171 0 0
1 159 GLY QA 101 yes 100.0 87.9 5.524 6.284 0.760 15 6 no 0.283 0 0
1 160 PRO QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 PRO QD 148 no 60.0 96.9 0.028 0.029 0.001 8 3 no 0.435 0 0
1 160 PRO QG 151 yes 100.0 99.5 3.181 3.196 0.015 7 1 no 0.245 0 0
1 161 LEU QB 168 yes 100.0 100.0 0.310 0.310 0.000 2 1 no 0.000 0 0
1 161 LEU QD 47 no 85.0 71.6 13.198 18.443 5.245 26 11 yes 2.546 15 32
1 163 ILE QG 78 no 85.0 3.5 0.033 0.928 0.895 19 8 no 0.352 0 0
1 165 VAL QG 19 no 95.0 91.7 16.610 18.107 1.497 35 8 yes 2.218 11 19
1 167 PRO QB 53 yes 100.0 74.3 1.649 2.220 0.571 24 3 no 0.311 0 0
1 168 ASN QB 91 no 100.0 100.0 3.687 3.689 0.002 17 7 no 0.068 0 0
1 168 ASN QD 41 yes 100.0 79.5 6.462 8.126 1.664 27 12 no 0.239 0 0
1 171 ILE QG 140 yes 90.0 81.5 3.037 3.727 0.690 9 1 yes 1.892 5 8
1 172 SER QB 135 no 80.0 68.5 1.061 1.547 0.487 10 3 yes 1.142 4 4
1 173 ASP QB 150 no 100.0 87.6 0.069 0.079 0.010 7 0 no 0.828 0 2
1 176 ASN QD 128 no 100.0 72.3 3.145 4.351 1.206 11 3 no 0.460 0 0
1 179 ASP QB 83 no 100.0 91.1 5.433 5.964 0.531 18 5 yes 1.279 4 8
1 181 ARG QB 146 yes 95.0 90.6 3.963 4.376 0.413 8 2 no 0.305 0 0
1 182 LEU QD 171 no 30.0 5.4 0.034 0.623 0.589 1 1 no 0.333 0 0
1 184 LEU QB 145 yes 100.0 99.5 0.989 0.994 0.005 8 2 no 0.000 0 0
1 184 LEU QD 163 yes 100.0 100.0 8.055 8.055 0.000 4 3 no 0.040 0 0
1 185 GLN QB 125 no 75.0 59.0 1.329 2.253 0.923 12 6 no 0.307 0 0
1 185 GLN QE 42 no 100.0 51.1 1.502 2.936 1.435 27 13 yes 1.263 5 7
1 186 LYS QD 76 no 100.0 93.3 2.467 2.645 0.178 19 7 no 0.247 0 0
1 186 LYS QE 33 no 65.0 57.3 3.744 6.538 2.794 29 8 yes 1.541 30 59
1 186 LYS QG 43 no 100.0 3.6 0.262 7.276 7.014 27 15 no 0.323 0 0
1 191 ILE QG 10 yes 100.0 90.4 6.112 6.758 0.646 40 7 yes 1.558 1 5
1 192 GLY QA 55 yes 100.0 99.0 4.766 4.813 0.047 24 6 no 0.231 0 0
1 193 VAL QG 1 no 100.0 95.4 13.147 13.779 0.632 50 24 yes 1.323 6 11
1 194 LYS QB 22 no 100.0 95.7 2.731 2.853 0.122 33 10 no 0.693 0 2
1 194 LYS QE 157 no 100.0 0.0 0.000 0.060 0.060 6 2 no 0.335 0 0
1 195 GLY QA 149 yes 100.0 99.9 2.947 2.949 0.002 8 4 no 0.106 0 0
1 197 GLN QE 119 no 45.0 13.4 0.360 2.676 2.316 13 6 yes 1.592 13 30
1 199 VAL QG 54 yes 95.0 74.5 5.690 7.637 1.948 24 6 yes 2.262 3 8
1 201 PRO QB 52 yes 100.0 98.9 2.793 2.822 0.030 25 12 no 0.213 0 0
1 201 PRO QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 201 PRO QG 160 no 100.0 100.0 0.016 0.016 0.000 5 2 no 0.000 0 0
1 202 LEU QB 46 yes 90.0 68.0 0.495 0.728 0.233 26 7 yes 1.130 1 5
1 202 LEU QD 6 no 65.0 38.7 3.365 8.696 5.331 41 18 yes 1.689 38 74
1 203 GLY QA 58 no 75.0 55.3 2.563 4.634 2.071 23 8 no 0.946 0 7
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