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 |
|
|
628299 |
5mnw   |
34077 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mnw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 20.8
_Stereo_assign_list.Deassign_count 88
_Stereo_assign_list.Deassign_percentage 59.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 319.245
_Stereo_assign_list.Total_e_high_states 546.788
_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 GLY QA 102 no 10.0 59.1 0.123 0.209 0.085 6 0 no 0.632 0 1
1 4 PHE QB 131 no 80.0 84.4 0.020 0.024 0.004 4 0 no 0.176 0 0
1 5 VAL QG 16 no 40.0 14.2 2.876 20.264 17.388 22 0 yes 4.529 34 49
1 7 HIS QB 118 yes 100.0 72.3 0.832 1.150 0.319 5 0 yes 0.762 0 6
1 9 LEU QD 14 no 80.0 47.1 7.149 15.178 8.029 25 4 yes 3.288 22 41
1 10 GLU QG 55 no 70.0 22.9 0.802 3.508 2.706 10 2 yes 2.375 7 9
1 11 LEU QB 35 yes 100.0 79.6 3.364 4.227 0.863 14 6 yes 0.793 0 13
1 11 LEU QD 9 no 70.0 16.2 3.919 24.174 20.256 30 6 yes 5.082 18 28
1 14 ILE QG 24 no 80.0 22.9 0.299 1.303 1.004 16 1 yes 1.009 1 12
1 16 ASN QD 86 yes 80.0 68.6 0.534 0.778 0.244 7 0 yes 1.052 1 3
1 17 TYR QB 44 no 100.0 99.4 0.285 0.287 0.002 12 3 no 0.156 0 0
1 18 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PRO QB 91 no 100.0 76.9 1.050 1.365 0.315 7 1 no 0.775 0 3
1 19 PRO QD 117 no 50.0 53.2 0.056 0.105 0.049 5 0 no 0.393 0 0
1 21 VAL QG 3 no 50.0 9.2 0.309 3.359 3.050 41 8 yes 1.422 10 36
1 22 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 23 GLU QB 101 no 100.0 88.6 0.069 0.077 0.009 6 0 no 0.540 0 1
1 23 GLU QG 90 no 70.0 82.9 0.625 0.755 0.129 7 1 yes 1.182 4 7
1 24 ASP QB 50 no 60.0 82.0 1.005 1.226 0.221 11 2 yes 1.653 5 8
1 26 LYS QB 43 no 90.0 68.0 3.429 5.043 1.614 12 1 yes 2.089 3 4
1 26 LYS QE 120 no 70.0 21.3 0.788 3.691 2.903 5 1 yes 3.435 5 10
1 26 LYS QG 85 no 30.0 88.9 0.200 0.224 0.025 7 0 no 0.414 0 0
1 27 LYS QD 108 no 60.0 15.4 1.020 6.620 5.600 6 1 yes 3.793 11 17
1 27 LYS QG 89 no 70.0 10.6 0.010 0.092 0.082 7 1 no 0.449 0 0
1 28 GLU QB 84 no 50.0 4.5 0.007 0.155 0.148 7 0 no 0.845 0 3
1 30 GLN QB 67 yes 100.0 94.2 0.381 0.404 0.023 9 4 no 0.345 0 0
1 30 GLN QE 66 yes 90.0 83.3 4.692 5.631 0.939 9 4 yes 1.791 2 7
1 31 LEU QB 31 yes 90.0 45.4 1.381 3.039 1.658 15 3 yes 1.457 9 11
1 31 LEU QD 15 no 100.0 73.4 10.961 14.934 3.973 24 8 yes 2.100 16 30
1 32 ASP QB 34 no 80.0 33.2 0.086 0.260 0.173 14 0 yes 1.254 1 2
1 33 GLU QB 76 no 30.0 43.3 0.013 0.031 0.018 8 0 no 0.332 0 0
1 35 GLY QA 129 no 50.0 3.3 0.001 0.035 0.034 4 0 no 0.287 0 0
1 38 LEU QB 77 no 20.0 21.8 0.167 0.767 0.600 8 2 no 0.910 0 3
1 38 LEU QD 18 no 70.0 56.2 2.077 3.694 1.617 18 4 yes 1.583 3 12
1 39 VAL QG 6 no 60.0 1.1 0.175 16.137 15.962 34 3 yes 2.910 50 75
1 41 ILE QG 62 no 30.0 33.0 0.369 1.116 0.747 9 2 no 0.608 0 1
1 43 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 ASP QB 100 no 90.0 12.3 0.005 0.037 0.032 6 0 no 0.581 0 1
1 46 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 LYS QE 119 no 30.0 5.3 0.094 1.761 1.667 5 1 yes 2.334 6 8
1 49 TYR QB 53 yes 100.0 79.0 6.073 7.684 1.611 10 0 yes 2.153 5 10
1 50 ASP QB 42 yes 90.0 38.2 0.140 0.366 0.227 12 0 yes 1.260 1 2
1 51 LEU QD 2 no 100.0 79.9 32.171 40.248 8.076 50 5 yes 2.394 25 56
1 52 VAL QG 29 no 100.0 52.6 2.638 5.016 2.377 15 2 yes 1.481 4 13
1 56 SER QB 28 yes 90.0 37.7 0.336 0.891 0.555 15 0 yes 1.016 1 5
1 57 LYS QG 116 no 60.0 90.0 0.603 0.670 0.067 5 0 no 0.481 0 0
1 58 VAL QG 49 no 100.0 54.8 3.943 7.195 3.252 11 1 yes 2.101 12 18
1 59 LEU QD 1 no 70.0 8.4 1.107 13.141 12.034 53 13 yes 2.174 21 33
1 60 ASN QB 27 no 60.0 74.9 0.039 0.052 0.013 16 7 no 0.211 0 0
1 60 ASN QD 58 no 50.0 58.2 0.115 0.198 0.083 10 7 no 0.719 0 4
1 61 LEU QB 65 yes 80.0 66.5 0.224 0.336 0.113 9 4 no 0.662 0 1
1 61 LEU QD 12 no 100.0 86.2 3.401 3.945 0.543 27 9 no 0.675 0 2
1 62 ASN QB 22 no 90.0 89.8 0.226 0.251 0.026 17 4 no 0.506 0 1
1 62 ASN QD 33 yes 100.0 84.9 3.461 4.076 0.615 15 5 yes 1.026 1 8
1 64 GLY QA 107 no 80.0 94.3 0.021 0.022 0.001 6 1 no 0.000 0 0
1 66 ILE QG 21 yes 100.0 71.0 6.793 9.567 2.774 17 3 no 0.834 0 2
1 67 LEU QD 7 no 80.0 65.3 3.282 5.029 1.747 34 6 yes 1.375 3 20
1 68 GLN QG 139 no 30.0 7.4 0.000 0.003 0.003 3 0 no 0.091 0 0
1 69 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 MET QG 83 no 40.0 47.9 0.770 1.608 0.838 7 0 yes 1.589 9 9
1 71 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 PHE QB 106 yes 100.0 62.4 3.313 5.309 1.996 6 1 yes 1.600 6 9
1 75 PHE QB 138 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 VAL QG 73 no 50.0 57.8 0.757 1.309 0.552 8 0 yes 1.389 3 4
1 78 CYS QB 105 no 40.0 6.3 1.017 16.077 15.059 6 1 yes 2.557 13 14
1 79 GLN QB 115 no 90.0 34.2 0.064 0.186 0.122 5 0 no 0.841 0 3
1 80 GLU QB 114 no 90.0 54.8 0.002 0.004 0.002 5 0 no 0.145 0 0
1 81 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLY QA 137 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.237 0 0
1 84 ASP QB 136 no 70.0 17.7 0.508 2.877 2.368 3 0 yes 2.352 9 10
1 90 LEU QD 54 yes 80.0 7.9 1.762 22.368 20.606 10 2 yes 4.767 28 35
1 92 SER QB 93 no 50.0 0.6 0.005 0.897 0.892 7 2 yes 1.445 1 6
1 93 ASN QD 30 yes 90.0 70.6 7.102 10.056 2.953 15 3 yes 2.362 9 15
1 94 VAL QG 5 no 70.0 46.7 2.280 4.880 2.600 34 2 yes 2.347 7 18
1 95 ARG QG 56 no 60.0 5.1 0.123 2.426 2.303 10 3 yes 1.949 6 7
1 96 GLU QB 61 no 80.0 71.0 2.588 3.645 1.057 9 2 yes 1.679 2 5
1 96 GLU QG 99 no 70.0 10.6 0.110 1.041 0.931 6 0 yes 1.096 3 11
1 98 LEU QD 13 no 100.0 51.1 8.825 17.265 8.440 27 10 yes 2.943 21 38
1 99 GLN QB 95 no 30.0 14.4 0.216 1.496 1.280 7 4 yes 1.634 3 4
1 99 GLN QE 57 yes 100.0 48.8 1.560 3.200 1.640 10 6 no 0.924 0 7
1 99 GLN QG 122 no 100.0 100.0 0.005 0.005 0.000 5 2 no 0.221 0 0
1 100 ASN QB 72 no 60.0 22.7 0.131 0.580 0.448 8 0 yes 1.085 1 8
1 100 ASN QD 143 yes 100.0 61.4 2.572 4.186 1.614 3 1 yes 1.636 7 7
1 101 LEU QB 121 yes 90.0 56.8 3.819 6.720 2.902 5 2 yes 2.927 5 6
1 101 LEU QD 8 no 60.0 23.8 1.325 5.560 4.235 31 9 yes 3.419 15 32
1 104 LEU QD 19 no 80.0 32.8 4.648 14.177 9.528 18 6 yes 3.057 20 26
1 115 MET QB 82 no 60.0 1.6 0.098 6.255 6.156 7 0 yes 2.942 15 18
1 116 ARG QD 146 no 10.0 100.0 0.031 0.031 0.000 2 0 no 0.000 0 0
1 118 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 121 ARG QB 48 no 70.0 56.3 0.538 0.955 0.417 11 1 yes 1.335 1 4
1 122 CYS QB 88 no 50.0 23.4 0.031 0.134 0.103 7 1 no 0.443 0 0
1 124 ASP QB 81 no 80.0 11.2 0.148 1.329 1.181 7 0 yes 2.404 3 5
1 126 GLU QG 127 no 40.0 32.6 0.090 0.276 0.186 4 0 yes 1.505 1 2
1 127 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 127 LYS QD 126 no 40.0 16.9 0.181 1.072 0.891 4 0 yes 1.118 5 11
1 127 LYS QG 144 yes 90.0 42.9 1.470 3.424 1.954 2 0 yes 2.563 5 9
1 128 GLY QA 71 no 30.0 12.1 0.028 0.232 0.203 8 0 no 0.892 0 3
1 129 LYS QB 125 no 70.0 7.6 0.002 0.024 0.023 4 0 no 0.240 0 0
1 130 GLY QA 45 no 70.0 14.0 0.007 0.052 0.044 11 0 no 0.653 0 1
1 131 LEU QB 47 no 70.0 35.5 0.699 1.968 1.269 11 1 yes 1.942 3 8
1 132 ILE QG 52 no 70.0 20.6 0.480 2.325 1.845 10 0 yes 2.741 7 9
1 133 LEU QD 17 no 60.0 29.6 1.625 5.495 3.870 22 3 yes 2.938 8 18
1 135 TYR QB 112 yes 100.0 81.9 0.178 0.218 0.039 5 0 no 0.628 0 1
1 136 TYR QB 98 no 70.0 23.6 2.246 9.502 7.256 6 0 yes 5.347 8 14
1 137 SER QB 142 yes 100.0 60.6 0.303 0.499 0.197 3 1 yes 1.402 1 1
1 139 ARG QG 80 no 60.0 30.1 0.628 2.087 1.459 7 0 yes 2.035 6 8
1 139 ARG QH1 148 no 70.0 32.8 0.075 0.230 0.155 1 0 no 0.850 0 4
1 139 ARG QH2 147 yes 100.0 100.0 0.415 0.415 0.000 1 0 no 0.000 0 0
1 140 GLU QB 64 no 80.0 10.5 0.540 5.135 4.595 9 4 yes 3.949 4 4
1 140 GLU QG 104 yes 80.0 43.1 0.663 1.539 0.876 6 1 yes 1.356 1 4
1 141 GLY QA 79 no 100.0 100.0 0.055 0.055 0.000 7 0 no 0.500 0 1
1 142 LEU QB 92 no 70.0 90.1 0.725 0.805 0.080 7 2 no 0.609 0 2
1 142 LEU QD 10 no 60.0 39.8 3.234 8.124 4.890 29 9 yes 2.490 11 27
1 143 GLN QE 32 yes 100.0 64.4 1.531 2.377 0.846 15 4 yes 1.451 3 9
1 143 GLN QG 68 no 50.0 36.6 0.077 0.212 0.134 9 5 no 0.508 0 1
1 144 ASP QB 109 no 90.0 61.9 0.037 0.059 0.022 6 2 no 0.552 0 1
1 145 ILE QG 110 no 100.0 56.1 0.968 1.725 0.758 6 4 no 0.750 0 2
1 153 VAL QG 4 no 80.0 37.4 2.167 5.795 3.628 39 2 yes 2.527 10 31
1 155 GLN QE 149 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 155 GLN QG 23 no 100.0 16.0 1.792 11.192 9.400 17 5 yes 3.384 22 37
1 156 GLN QE 63 yes 90.0 88.3 3.191 3.614 0.424 9 4 no 0.481 0 0
1 157 ILE QG 20 no 80.0 41.0 1.311 3.195 1.884 17 2 yes 2.519 4 5
1 158 HIS QB 78 no 100.0 3.9 0.033 0.845 0.812 7 0 yes 2.045 3 3
1 159 GLY QA 111 no 10.0 56.7 0.014 0.024 0.010 5 0 no 0.225 0 0
1 161 GLU QG 124 yes 100.0 70.3 0.462 0.658 0.196 4 0 no 0.996 0 2
1 162 ILE QG 37 yes 90.0 86.5 1.660 1.920 0.260 13 0 yes 1.078 1 4
1 163 ASP QB 41 no 70.0 61.3 0.012 0.020 0.008 12 0 no 0.263 0 0
1 165 LYS QB 26 yes 100.0 78.6 3.185 4.053 0.868 16 6 no 0.636 0 1
1 165 LYS QD 103 no 60.0 29.6 0.276 0.933 0.657 6 1 yes 1.084 2 12
1 165 LYS QE 132 no 70.0 39.6 0.663 1.675 1.012 4 1 yes 1.453 2 7
1 165 LYS QG 39 no 70.0 1.6 0.041 2.527 2.486 13 6 yes 2.695 6 9
1 166 VAL QG 11 no 80.0 40.2 3.650 9.069 5.419 28 6 yes 1.437 7 18
1 167 ILE QG 46 no 100.0 98.3 2.249 2.288 0.039 11 1 no 0.338 0 0
1 169 GLN QE 36 yes 80.0 49.5 11.028 22.269 11.241 14 8 yes 2.404 19 30
1 170 ARG QG 51 no 50.0 14.0 0.227 1.626 1.398 10 0 yes 1.969 4 12
1 171 ASN QB 133 no 50.0 56.0 0.085 0.151 0.066 4 2 no 0.399 0 0
1 171 ASN QD 25 no 60.0 9.8 0.885 9.079 8.194 16 5 yes 2.794 23 37
1 173 GLU QB 87 no 90.0 73.6 4.795 6.515 1.720 7 1 yes 1.486 2 3
1 173 GLU QG 97 no 60.0 5.3 0.071 1.344 1.273 6 0 yes 1.510 6 13
1 174 CYS QB 60 yes 100.0 57.9 3.966 6.852 2.887 9 1 yes 2.435 6 13
1 176 HIS QB 123 no 60.0 4.3 0.098 2.296 2.198 4 0 yes 3.988 4 7
1 180 LEU QB 38 no 50.0 3.4 0.019 0.542 0.523 13 2 yes 0.584 0 10
1 180 LEU QD 94 no 70.0 46.5 1.225 2.632 1.407 7 3 yes 2.744 3 8
1 183 GLU QB 70 no 100.0 57.0 3.003 5.268 2.265 8 0 yes 2.136 8 16
1 183 GLU QG 40 no 90.0 37.1 3.960 10.674 6.714 12 0 yes 2.486 24 50
1 184 LYS QB 69 no 90.0 67.9 1.264 1.861 0.597 8 0 yes 1.656 1 6
1 184 LYS QE 96 yes 80.0 29.0 0.983 3.388 2.405 6 0 yes 2.029 10 15
1 186 SER QB 134 no 80.0 51.1 0.868 1.699 0.832 3 0 yes 1.646 2 6
stop_
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