NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
626617 |
5xf0   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xf0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 24.6
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 37.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 99.257
_Stereo_assign_list.Total_e_high_states 401.571
_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 GLN QE 137 no 20.0 12.1 0.084 0.695 0.610 2 1 no 0.667 0 4
1 4 LEU QB 136 no 40.0 57.3 0.060 0.105 0.045 2 1 no 0.248 0 0
1 4 LEU QD 82 no 60.0 4.0 0.095 2.366 2.271 9 1 yes 1.687 30 31
1 5 HIS QB 110 no 15.0 16.1 0.115 0.711 0.597 6 2 yes 2.103 3 7
1 7 PRO QB 72 yes 85.0 97.1 0.400 0.412 0.012 10 3 no 0.311 0 0
1 7 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 8 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 8 PRO QD 71 no 70.0 100.0 0.022 0.022 0.000 10 3 no 0.000 0 0
1 8 PRO QG 26 no 65.0 1.1 0.000 0.038 0.038 16 6 no 0.255 0 0
1 9 ARG QB 104 no 85.0 22.0 0.012 0.056 0.043 6 0 no 0.248 0 0
1 9 ARG QG 117 yes 100.0 92.8 0.748 0.806 0.058 5 1 no 0.605 0 2
1 10 VAL QG 2 no 100.0 83.5 34.874 41.747 6.873 79 16 yes 1.755 44 75
1 11 LYS QB 116 no 100.0 100.0 0.057 0.057 0.000 5 0 no 0.255 0 0
1 11 LYS QG 129 no 60.0 74.4 0.600 0.807 0.206 3 1 yes 1.086 2 5
1 13 VAL QG 9 yes 100.0 80.2 29.854 37.207 7.353 32 5 yes 3.037 22 128
1 14 LYS QB 43 no 95.0 90.9 1.808 1.989 0.181 13 4 yes 1.270 1 3
1 14 LYS QD 128 no 50.0 32.3 0.410 1.272 0.862 3 1 yes 2.102 3 11
1 15 SER QB 59 yes 100.0 97.2 0.789 0.812 0.023 10 0 no 0.166 0 0
1 16 SER QB 103 no 70.0 68.9 0.310 0.450 0.140 6 0 no 0.908 0 3
1 17 GLU QB 42 no 60.0 49.1 0.137 0.279 0.142 13 4 no 0.534 0 2
1 17 GLU QG 30 no 90.0 28.1 1.137 4.049 2.911 15 7 yes 1.084 4 34
1 18 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 19 ILE QG 50 no 100.0 67.5 1.298 1.921 0.623 11 0 yes 0.605 0 20
1 20 ASN QB 46 no 95.0 61.6 2.806 4.556 1.750 12 2 yes 1.223 13 20
1 20 ASN QD 86 yes 100.0 98.1 3.471 3.537 0.066 9 3 no 0.331 0 0
1 21 GLU QB 18 no 65.0 42.1 1.123 2.666 1.544 18 4 yes 0.830 0 39
1 21 GLU QG 40 no 65.0 54.9 1.825 3.327 1.502 13 2 yes 1.136 20 67
1 22 GLY QA 81 no 100.0 77.3 1.561 2.020 0.459 9 1 yes 0.663 0 20
1 23 GLU QB 96 no 100.0 46.5 0.598 1.285 0.687 7 0 yes 0.701 0 28
1 23 GLU QG 92 no 100.0 58.2 0.941 1.616 0.675 8 1 yes 0.749 0 20
1 26 MET QB 68 no 90.0 48.8 0.557 1.142 0.585 10 2 yes 0.742 0 19
1 26 MET QG 53 yes 100.0 87.2 0.687 0.788 0.101 11 2 no 0.264 0 0
1 27 LEU QB 31 yes 100.0 43.1 0.570 1.323 0.753 14 2 yes 0.924 0 20
1 27 LEU QD 4 no 70.0 38.0 5.306 13.969 8.663 54 9 yes 2.893 52 111
1 28 VAL QG 115 no 100.0 98.8 3.750 3.796 0.046 5 0 no 0.208 0 0
1 29 CYS QB 12 yes 85.0 71.8 1.927 2.685 0.758 19 4 yes 1.279 9 13
1 30 LYS QB 80 no 70.0 39.5 1.360 3.441 2.081 9 1 yes 1.916 20 34
1 30 LYS QG 119 no 70.0 42.2 3.257 7.727 4.470 5 2 yes 1.169 1 9
1 31 SER QB 14 no 50.0 42.7 0.365 0.853 0.489 19 8 no 0.987 0 7
1 32 GLU QB 134 no 95.0 71.7 0.020 0.028 0.008 2 0 no 0.247 0 0
1 32 GLU QG 133 no 95.0 76.3 0.024 0.032 0.007 2 0 no 0.221 0 0
1 33 SER QB 48 no 55.0 42.7 0.473 1.108 0.635 12 3 yes 1.039 10 23
1 34 VAL QG 28 yes 100.0 98.8 4.760 4.819 0.059 15 5 no 0.326 0 0
1 35 PRO QB 44 no 60.0 97.1 0.033 0.034 0.001 13 6 no 0.096 0 0
1 35 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 35 PRO QG 75 no 40.0 100.0 0.022 0.022 0.000 10 5 no 0.000 0 0
1 36 PRO QB 35 no 100.0 97.2 5.076 5.220 0.144 14 5 no 0.652 0 5
1 36 PRO QD 58 no 100.0 85.3 0.135 0.158 0.023 11 5 no 0.326 0 0
1 36 PRO QG 34 no 100.0 82.8 1.142 1.379 0.237 14 5 yes 1.341 2 3
1 37 VAL QG 1 yes 100.0 96.1 35.404 36.835 1.431 94 24 yes 0.932 0 22
1 39 ASP QB 20 no 70.0 18.1 0.405 2.232 1.828 17 2 yes 1.132 19 42
1 40 TRP QB 17 no 100.0 95.8 2.084 2.176 0.092 18 4 no 0.215 0 0
1 42 TRP QB 13 no 100.0 95.8 1.808 1.887 0.079 19 8 no 0.239 0 0
1 43 TYR QB 39 no 5.0 100.0 0.006 0.006 0.000 13 2 no 0.000 0 0
1 44 LYS QB 102 yes 100.0 90.6 0.437 0.482 0.045 7 3 no 0.243 0 0
1 44 LYS QD 74 no 100.0 53.0 0.543 1.025 0.482 10 4 no 0.000 0 0
1 44 LYS QE 57 yes 100.0 100.0 0.137 0.137 0.000 11 5 no 0.000 0 0
1 44 LYS QG 56 no 100.0 94.0 0.049 0.052 0.003 11 4 no 0.243 0 0
1 45 ILE QG 114 no 100.0 100.0 0.249 0.249 0.000 5 0 no 0.000 0 0
1 48 SER QB 79 no 100.0 80.0 0.220 0.275 0.055 9 1 no 0.267 0 0
1 49 GLU QB 99 no 100.0 41.8 0.806 1.927 1.121 7 1 yes 1.268 9 20
1 50 ASP QB 89 no 95.0 95.3 1.537 1.612 0.075 8 0 no 0.866 0 2
1 51 LYS QB 85 no 80.0 9.4 0.237 2.526 2.289 9 3 yes 1.709 4 8
1 51 LYS QD 131 yes 80.0 67.5 1.328 1.969 0.641 3 3 yes 1.123 4 4
1 51 LYS QE 130 no 55.0 46.8 0.273 0.583 0.310 3 2 yes 1.162 4 9
1 51 LYS QG 127 yes 80.0 59.8 0.212 0.355 0.143 3 1 no 0.915 0 4
1 53 LEU QB 29 yes 100.0 100.0 0.261 0.261 0.000 15 6 no 0.000 0 0
1 53 LEU QD 3 no 100.0 96.3 23.510 24.415 0.904 64 15 yes 1.320 4 10
1 54 MET QB 91 no 60.0 56.9 0.321 0.564 0.244 8 1 yes 0.792 0 20
1 54 MET QG 113 no 70.0 84.4 1.370 1.623 0.254 5 0 yes 1.224 2 6
1 55 ASN QB 33 no 70.0 64.1 2.068 3.226 1.158 14 3 yes 1.150 9 41
1 55 ASN QD 109 yes 100.0 96.4 0.672 0.697 0.025 6 2 no 0.462 0 0
1 56 GLY QA 125 no 25.0 98.4 0.299 0.304 0.005 3 0 no 0.247 0 0
1 57 SER QB 47 no 50.0 28.8 0.403 1.399 0.995 12 3 yes 1.727 8 19
1 58 GLU QB 108 no 40.0 10.5 0.113 1.076 0.963 6 2 yes 1.528 3 6
1 59 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 ARG QB 67 no 85.0 74.9 3.099 4.138 1.039 10 2 yes 2.303 6 8
1 60 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 61 PHE QB 70 no 50.0 4.2 0.021 0.514 0.492 10 3 no 0.373 0 0
1 62 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 VAL QG 7 yes 95.0 47.1 4.965 10.540 5.575 36 8 yes 2.086 19 41
1 64 SER QB 45 no 65.0 78.5 0.267 0.341 0.073 12 2 no 0.421 0 0
1 65 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 66 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 GLN QB 55 no 95.0 76.0 1.462 1.924 0.462 11 3 no 0.852 0 5
1 67 GLN QE 111 yes 100.0 73.1 1.047 1.433 0.385 6 3 no 0.839 0 6
1 67 GLN QG 49 yes 95.0 60.2 2.313 3.841 1.528 12 5 no 0.852 0 12
1 68 GLY QA 63 no 100.0 100.0 0.008 0.008 0.000 10 1 no 0.000 0 0
1 69 ARG QB 52 no 70.0 61.8 0.202 0.327 0.125 11 2 no 0.806 0 10
1 69 ARG QD 107 no 75.0 78.3 0.502 0.641 0.139 6 1 yes 1.425 1 2
1 69 ARG QG 98 no 100.0 100.0 0.059 0.059 0.000 7 1 no 0.262 0 0
1 70 SER QB 16 no 15.0 100.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 71 GLU QB 38 yes 100.0 91.6 0.189 0.206 0.017 13 2 no 0.385 0 0
1 72 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 72 LEU QD 6 no 80.0 67.7 12.041 17.777 5.736 49 16 yes 2.572 15 45
1 73 HIS QB 88 yes 100.0 100.0 0.108 0.108 0.000 8 0 no 0.000 0 0
1 74 ILE QG 27 no 100.0 59.7 5.136 8.607 3.471 15 4 yes 1.239 4 4
1 75 GLU QG 78 no 100.0 83.1 1.197 1.440 0.243 9 0 no 0.679 0 9
1 76 ASN QB 51 no 100.0 94.5 1.162 1.229 0.067 11 2 no 0.330 0 0
1 76 ASN QD 101 no 65.0 33.2 0.152 0.456 0.304 7 2 yes 0.640 0 25
1 77 LEU QB 21 no 100.0 82.3 0.366 0.445 0.079 16 0 no 0.306 0 0
1 77 LEU QD 8 no 100.0 74.4 3.177 4.271 1.094 33 4 yes 1.001 1 40
1 78 ASN QB 15 no 100.0 86.9 4.220 4.858 0.638 18 2 no 0.255 0 0
1 78 ASN QD 84 yes 100.0 100.0 1.024 1.025 0.000 9 2 no 0.011 0 0
1 79 MET QB 122 no 100.0 92.3 0.631 0.684 0.053 3 0 no 0.241 0 0
1 79 MET QG 37 yes 100.0 97.7 3.442 3.524 0.082 13 2 no 0.411 0 0
1 82 ASP QB 73 no 100.0 79.9 1.776 2.223 0.447 10 4 no 0.092 0 0
1 83 PRO QB 106 no 90.0 87.9 0.014 0.016 0.002 6 1 no 0.231 0 0
1 83 PRO QD 24 no 100.0 97.7 0.848 0.868 0.020 16 3 no 0.376 0 0
1 83 PRO QG 126 no 70.0 46.5 0.362 0.778 0.416 3 1 yes 1.088 6 6
1 84 GLY QA 23 yes 100.0 54.3 0.101 0.185 0.085 16 2 no 0.222 0 0
1 85 GLN QB 62 yes 100.0 100.0 0.177 0.177 0.000 10 1 no 0.000 0 0
1 85 GLN QE 93 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.026 0 0
1 85 GLN QG 10 no 100.0 96.6 2.902 3.003 0.101 22 4 no 0.225 0 0
1 87 ARG QB 19 yes 95.0 84.7 1.953 2.307 0.353 17 2 no 0.914 0 9
1 87 ARG QG 61 no 70.0 12.7 0.277 2.185 1.908 10 1 yes 1.514 19 30
1 88 CYS QB 65 no 25.0 0.2 0.002 1.006 1.004 10 2 yes 1.123 17 20
1 89 ASN QB 11 yes 100.0 80.8 3.965 4.910 0.945 20 3 no 0.227 0 0
1 89 ASN QD 69 yes 100.0 50.5 0.664 1.314 0.650 10 3 yes 0.837 0 21
1 90 GLY QA 41 no 100.0 100.0 2.893 2.893 0.000 13 4 no 0.025 0 0
1 92 SER QB 25 yes 95.0 99.0 0.507 0.512 0.005 16 5 no 0.256 0 0
1 93 SER QB 121 no 95.0 67.3 0.009 0.014 0.005 3 0 no 0.219 0 0
1 94 LYS QB 60 yes 100.0 100.0 1.280 1.280 0.000 10 1 no 0.000 0 0
1 94 LYS QD 105 no 95.0 74.5 0.131 0.175 0.045 6 1 no 0.513 0 1
1 94 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLY QA 97 no 55.0 11.2 0.004 0.036 0.032 7 1 no 0.180 0 0
1 96 SER QB 22 no 55.0 62.5 2.067 3.307 1.240 16 2 yes 1.023 7 29
1 97 ASP QB 100 yes 100.0 92.8 1.908 2.057 0.149 7 2 no 0.393 0 0
1 98 GLN QB 83 no 95.0 92.4 2.831 3.064 0.233 9 2 yes 1.316 2 2
1 100 ILE QG 77 no 80.0 13.9 0.245 1.758 1.513 9 0 yes 1.264 20 20
1 101 ILE QG 76 yes 100.0 98.1 3.012 3.071 0.059 9 0 no 0.295 0 0
1 103 LEU QB 64 yes 100.0 97.9 0.260 0.266 0.006 10 2 no 0.191 0 0
1 103 LEU QD 5 yes 100.0 85.6 34.887 40.737 5.850 54 11 yes 1.992 26 56
1 104 ARG QB 32 no 100.0 96.6 2.585 2.675 0.091 14 3 no 0.333 0 0
1 106 ARG QB 95 no 80.0 57.2 0.397 0.694 0.297 7 0 no 0.955 0 9
1 106 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 SER QB 90 no 70.0 11.8 0.043 0.370 0.327 8 1 yes 1.136 3 12
1 108 HIS QB 120 no 60.0 99.2 0.072 0.073 0.001 4 0 no 0.108 0 0
stop_
save_
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