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 |
|
|
650482 |
6xtt   |
34480 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xtt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 44
_Stereo_assign_list.Swap_percentage 27.2
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 10.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 46.159
_Stereo_assign_list.Total_e_high_states 319.681
_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 10 ASP QB 125 no 60.0 46.3 0.001 0.002 0.001 6 2 no 0.065 0 0
1 13 ASP QB 149 no 20.0 9.7 0.000 0.001 0.001 2 2 no 0.000 0 0
1 14 LYS QB 91 no 30.0 83.5 0.061 0.073 0.012 18 16 no 0.208 0 0
1 14 LYS QD 127 no 100.0 35.6 0.000 0.001 0.001 6 6 no 0.000 0 0
1 14 LYS QE 162 no 20.0 71.6 0.015 0.021 0.006 1 1 no 0.208 0 0
1 14 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 GLU QB 111 no 10.0 35.1 0.001 0.003 0.002 9 6 no 0.000 0 0
1 17 ASP QB 121 no 50.0 39.9 0.005 0.011 0.007 7 5 no 0.202 0 0
1 20 ASN QB 105 no 60.0 44.2 0.457 1.035 0.577 12 10 yes 1.287 3 5
1 21 PRO QB 115 no 90.0 49.9 0.119 0.238 0.119 8 6 no 0.541 0 2
1 21 PRO QD 129 no 60.0 52.6 0.299 0.568 0.269 5 4 no 0.566 0 1
1 21 PRO QG 160 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 ASN QB 124 no 50.0 15.5 0.022 0.139 0.118 7 7 no 0.533 0 1
1 23 GLU QG 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 24 MET QB 82 yes 100.0 99.7 3.521 3.533 0.011 21 5 no 0.150 0 0
1 26 LYS QB 12 no 100.0 95.8 2.165 2.260 0.095 44 32 no 0.054 0 0
1 26 LYS QD 87 no 100.0 100.0 0.540 0.540 0.000 19 13 no 0.000 0 0
1 26 LYS QE 76 no 100.0 90.9 0.117 0.129 0.012 25 18 no 0.094 0 0
1 26 LYS QG 158 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 ASP QB 86 yes 100.0 97.5 2.106 2.159 0.054 19 12 no 0.202 0 0
1 29 TRP QB 17 yes 100.0 89.9 9.992 11.112 1.121 41 7 no 0.150 0 0
1 30 LEU QB 68 yes 90.0 39.2 0.297 0.758 0.461 27 15 no 0.211 0 0
1 30 LEU QD 3 no 100.0 97.2 6.758 6.951 0.194 66 55 no 0.202 0 0
1 31 ASN QB 84 yes 100.0 99.0 2.397 2.421 0.024 20 8 no 0.211 0 0
1 32 SER QB 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 MET QB 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 MET QG 63 yes 90.0 69.4 1.445 2.081 0.636 28 17 yes 1.046 1 1
1 35 PRO QB 90 no 100.0 94.8 1.627 1.717 0.090 18 15 no 0.373 0 0
1 35 PRO QD 62 no 100.0 81.8 5.852 7.154 1.302 28 16 no 0.110 0 0
1 35 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 LEU QB 72 yes 100.0 98.8 1.728 1.749 0.022 26 22 no 0.150 0 0
1 36 LEU QD 42 no 100.0 99.1 6.150 6.204 0.054 33 23 no 0.093 0 0
1 37 LEU QB 32 yes 100.0 100.0 1.754 1.754 0.001 36 23 no 0.033 0 0
1 37 LEU QD 20 no 80.0 14.1 0.050 0.353 0.303 40 34 no 0.292 0 0
1 38 PRO QB 15 yes 100.0 91.6 5.060 5.522 0.462 43 31 no 0.092 0 0
1 38 PRO QD 8 yes 100.0 75.0 3.540 4.722 1.182 49 35 no 0.356 0 0
1 38 PRO QG 4 yes 100.0 55.0 0.897 1.631 0.734 64 52 no 0.533 0 1
1 39 ASP QB 58 yes 100.0 88.9 3.833 4.310 0.477 29 24 no 0.533 0 1
1 40 LEU QB 78 yes 80.0 79.2 2.034 2.567 0.533 24 12 no 0.783 0 6
1 40 LEU QD 120 no 80.0 27.4 0.062 0.226 0.164 7 5 no 0.000 0 0
1 41 ILE QG 6 yes 100.0 55.3 1.970 3.563 1.593 51 42 no 0.103 0 0
1 42 CYS QB 56 no 80.0 58.8 0.442 0.752 0.309 29 20 no 0.933 0 2
1 43 LYS QB 33 no 90.0 40.7 0.753 1.848 1.095 36 25 yes 1.243 3 17
1 43 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 43 LYS QG 45 no 70.0 95.2 0.819 0.860 0.041 32 21 yes 1.353 3 8
1 44 GLY QA 123 no 100.0 7.8 0.001 0.014 0.013 7 7 no 0.084 0 0
1 45 PHE QB 26 no 100.0 99.3 1.166 1.174 0.008 37 22 no 0.033 0 0
1 46 ILE QG 27 no 100.0 99.7 2.508 2.515 0.007 37 24 no 0.052 0 0
1 47 GLN QB 67 yes 100.0 99.9 5.181 5.186 0.005 28 23 no 0.079 0 0
1 47 GLN QG 34 yes 100.0 92.1 1.233 1.339 0.105 36 27 no 0.455 0 0
1 48 ASP QB 31 no 70.0 17.8 0.615 3.461 2.846 36 22 yes 1.075 1 5
1 49 PRO QB 110 no 90.0 88.4 0.791 0.895 0.104 10 8 no 0.976 0 1
1 49 PRO QD 89 yes 90.0 86.6 0.616 0.712 0.095 18 12 no 0.976 0 1
1 49 PRO QG 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 ASP QB 83 yes 90.0 71.1 1.316 1.850 0.534 21 16 yes 2.055 1 2
1 51 LEU QB 19 yes 100.0 91.1 3.327 3.652 0.325 40 28 no 0.533 0 1
1 51 LEU QD 11 no 40.0 39.0 1.465 3.753 2.287 45 40 yes 1.816 12 15
1 52 LYS QB 43 no 100.0 50.5 0.221 0.438 0.217 33 25 no 0.533 0 1
1 52 LYS QD 9 yes 100.0 99.8 0.200 0.200 0.000 49 43 no 0.052 0 0
1 52 LYS QE 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 LYS QB 131 no 80.0 69.4 0.019 0.027 0.008 5 5 no 0.208 0 0
1 53 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 53 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 53 LYS QG 66 no 80.0 78.7 0.791 1.004 0.214 28 21 no 0.993 0 2
1 54 ARG QB 119 no 20.0 100.0 0.001 0.001 0.000 8 8 no 0.000 0 0
1 54 ARG QD 50 yes 100.0 97.0 5.254 5.419 0.165 31 23 no 0.104 0 0
1 54 ARG QG 35 no 80.0 45.9 0.090 0.195 0.106 36 29 no 0.288 0 0
1 55 PHE QB 14 no 100.0 99.9 2.893 2.896 0.003 43 28 no 0.067 0 0
1 56 ASP QB 75 no 100.0 95.4 0.126 0.132 0.006 25 14 no 0.202 0 0
1 57 GLU QB 23 yes 100.0 90.5 1.839 2.033 0.194 38 36 no 0.288 0 0
1 57 GLU QG 73 yes 100.0 98.2 0.399 0.406 0.007 26 24 no 0.033 0 0
1 58 ILE QG 21 yes 100.0 94.0 2.947 3.134 0.187 38 27 no 0.131 0 0
1 59 LYS QB 80 no 90.0 77.9 0.117 0.150 0.033 24 17 no 0.353 0 0
1 59 LYS QD 116 no 30.0 21.2 0.002 0.011 0.009 8 7 no 0.000 0 0
1 59 LYS QG 106 no 90.0 78.3 0.021 0.026 0.006 12 11 no 0.238 0 0
1 60 MET QB 61 no 100.0 91.9 2.556 2.780 0.224 28 15 no 0.483 0 0
1 60 MET QG 38 yes 80.0 73.0 0.558 0.765 0.207 35 25 yes 1.271 1 1
1 62 TYR QB 93 no 100.0 100.0 2.909 2.909 0.000 17 8 no 0.029 0 0
1 63 GLU QB 81 no 100.0 92.3 1.577 1.709 0.132 22 15 no 0.074 0 0
1 63 GLU QG 98 yes 100.0 99.9 0.323 0.323 0.000 16 8 no 0.042 0 0
1 64 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 64 GLN QG 133 no 100.0 83.1 0.009 0.011 0.002 4 3 no 0.159 0 0
1 65 CYS QB 29 no 20.0 13.3 0.117 0.877 0.761 37 30 yes 0.681 0 13
1 66 VAL QG 101 no 100.0 100.0 22.429 22.437 0.008 14 4 no 0.057 0 0
1 68 LEU QB 69 no 40.0 9.3 0.014 0.149 0.135 27 20 no 0.365 0 0
1 68 LEU QD 85 no 90.0 86.5 5.611 6.485 0.874 20 12 yes 2.122 1 3
1 69 ILE QG 5 yes 100.0 82.6 2.294 2.777 0.483 53 33 no 0.326 0 0
1 70 PRO QB 77 no 100.0 89.7 0.085 0.094 0.010 25 22 no 0.373 0 0
1 70 PRO QD 13 no 100.0 93.3 8.057 8.637 0.580 43 28 no 0.356 0 0
1 70 PRO QG 22 no 100.0 50.6 0.108 0.213 0.105 38 36 no 0.181 0 0
1 71 GLU QB 114 no 100.0 4.7 0.000 0.000 0.000 9 9 no 0.000 0 0
1 71 GLU QG 60 no 70.0 58.4 0.404 0.692 0.288 29 25 no 0.873 0 4
1 72 SER QB 37 no 50.0 66.8 0.408 0.610 0.203 35 14 no 0.800 0 8
1 74 LYS QB 104 no 100.0 97.0 0.079 0.082 0.002 13 10 no 0.878 0 1
1 74 LYS QD 53 no 90.0 45.9 0.044 0.097 0.052 30 26 no 0.472 0 0
1 74 LYS QE 144 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 74 LYS QG 156 no 20.0 16.7 0.000 0.001 0.001 1 1 no 0.103 0 0
1 75 LYS QB 40 no 100.0 98.2 1.125 1.146 0.021 34 26 no 0.208 0 0
1 75 LYS QD 92 no 80.0 65.8 0.562 0.854 0.292 18 17 no 0.755 0 3
1 75 LYS QE 100 no 40.0 90.4 0.086 0.095 0.009 15 12 no 0.208 0 0
1 75 LYS QG 52 no 90.0 93.5 0.674 0.721 0.047 30 25 no 0.561 0 1
1 76 CYS QB 10 yes 100.0 86.3 4.629 5.365 0.736 48 35 no 0.713 0 1
1 77 GLN QB 54 yes 100.0 89.6 0.105 0.118 0.012 30 28 no 0.137 0 0
1 77 GLN QG 95 no 50.0 11.9 0.157 1.322 1.165 17 10 yes 1.659 5 5
1 78 ASP QB 99 no 20.0 12.5 0.057 0.458 0.401 15 11 no 0.873 0 5
1 79 GLU QB 36 no 90.0 91.3 2.791 3.055 0.264 36 31 yes 1.216 1 1
1 79 GLU QG 134 no 30.0 24.0 0.056 0.233 0.177 4 4 no 0.873 0 3
1 80 LEU QB 18 yes 100.0 49.7 1.567 3.153 1.586 41 28 no 0.783 0 2
1 80 LEU QD 64 no 100.0 91.9 1.965 2.138 0.172 28 19 no 0.087 0 0
1 81 TYR QB 41 no 100.0 44.8 0.372 0.829 0.457 33 21 no 0.080 0 0
1 83 SER QB 141 no 90.0 75.7 0.095 0.126 0.031 3 3 no 0.783 0 2
1 84 MET QB 30 yes 100.0 97.9 1.369 1.398 0.029 36 21 no 0.221 0 0
1 84 MET QG 28 yes 100.0 98.0 1.108 1.131 0.023 37 25 no 0.208 0 0
1 85 PRO QB 94 yes 100.0 99.7 2.696 2.704 0.009 17 10 no 0.070 0 0
1 85 PRO QG 16 no 100.0 93.7 3.630 3.873 0.243 42 22 no 0.472 0 0
1 86 ASP QB 97 yes 100.0 99.5 4.148 4.168 0.020 17 12 no 0.202 0 0
1 87 LYS QB 71 yes 100.0 71.1 5.727 8.058 2.331 26 15 no 0.206 0 0
1 87 LYS QD 140 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 87 LYS QG 88 no 100.0 39.7 1.408 3.551 2.143 18 10 no 0.238 0 0
1 88 ILE QG 108 no 70.0 94.7 0.013 0.014 0.001 11 10 no 0.292 0 0
1 89 ASN QB 74 no 70.0 89.3 0.647 0.725 0.078 25 13 no 0.316 0 0
1 90 SER QB 132 no 80.0 72.9 0.001 0.002 0.000 4 1 no 0.071 0 0
1 91 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 91 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 94 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 96 TRP QB 24 no 100.0 99.6 6.375 6.400 0.025 37 17 no 0.212 0 0
1 97 GLY QA 51 no 100.0 97.7 4.475 4.582 0.107 30 13 no 0.242 0 0
1 98 ARG QB 139 no 60.0 40.2 0.001 0.002 0.001 3 3 no 0.074 0 0
1 98 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 ARG QG 49 yes 100.0 91.4 0.273 0.298 0.026 31 19 no 0.121 0 0
1 99 SER QB 107 yes 90.0 95.5 0.708 0.741 0.033 11 4 no 0.486 0 0
1 100 LEU QB 126 no 90.0 99.2 1.836 1.850 0.015 6 4 no 0.381 0 0
1 100 LEU QD 1 no 90.0 83.9 18.916 22.539 3.623 73 58 yes 2.360 5 10
1 101 GLY QA 25 yes 100.0 100.0 4.797 4.798 0.001 37 20 no 0.717 0 2
1 102 GLU QB 109 no 10.0 89.4 0.000 0.000 0.000 11 11 no 0.000 0 0
1 102 GLU QG 79 no 90.0 75.8 0.033 0.044 0.011 24 17 no 0.269 0 0
1 103 CYS QB 46 yes 90.0 82.5 2.786 3.378 0.592 32 22 yes 1.518 2 5
1 104 ILE QG 7 yes 100.0 77.2 12.732 16.496 3.764 49 27 no 0.213 0 0
1 105 GLY QA 39 no 100.0 99.9 2.617 2.621 0.004 34 7 no 0.077 0 0
1 106 LYS QB 118 no 10.0 92.9 0.000 0.000 0.000 8 8 no 0.009 0 0
1 106 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 106 LYS QE 122 no 30.0 44.7 0.009 0.020 0.011 7 7 no 0.150 0 0
1 106 LYS QG 70 no 90.0 35.8 0.060 0.168 0.108 27 22 no 0.755 0 2
1 107 ASP QB 112 no 100.0 94.1 1.917 2.039 0.121 9 8 no 0.561 0 2
1 110 GLU QB 59 yes 100.0 97.9 0.829 0.847 0.017 29 25 no 0.114 0 0
1 110 GLU QG 57 no 100.0 91.1 1.044 1.146 0.102 29 22 no 0.555 0 1
1 111 LYS QB 47 no 50.0 40.9 0.778 1.903 1.125 31 17 yes 1.104 4 15
1 111 LYS QD 113 no 60.0 39.5 0.049 0.123 0.074 9 9 no 0.018 0 0
1 111 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 111 LYS QG 96 no 50.0 95.3 0.028 0.029 0.001 17 12 no 0.103 0 0
1 112 HIS QB 48 yes 100.0 92.6 2.739 2.958 0.219 31 18 yes 1.085 1 1
1 113 LEU QB 44 no 100.0 87.8 2.452 2.793 0.341 32 18 no 0.993 0 2
1 113 LEU QD 2 no 100.0 96.7 19.781 20.460 0.679 71 48 no 0.326 0 0
1 114 ILE QG 65 no 50.0 10.5 0.057 0.547 0.490 28 20 yes 0.717 0 10
1 115 PRO QB 103 yes 100.0 100.0 2.336 2.336 0.000 13 10 no 0.047 0 0
1 115 PRO QD 55 yes 100.0 80.6 3.015 3.741 0.726 29 18 no 0.131 0 0
1 115 PRO QG 136 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 116 LYS QB 102 no 80.0 80.5 0.240 0.298 0.058 13 5 no 0.546 0 2
1 116 LYS QD 152 no 90.0 81.7 0.000 0.000 0.000 1 1 no 0.026 0 0
1 116 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 116 LYS QG 128 no 30.0 92.8 0.042 0.045 0.003 5 3 no 0.086 0 0
stop_
save_
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