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 |
|
|
381431 |
1j03   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j03
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 35.8
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 28.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 71.892
_Stereo_assign_list.Total_e_high_states 375.806
_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 MET QB 82 yes 90.0 85.6 0.111 0.129 0.019 8 2 no 0.570 0 1
1 3 MET QG 97 no 25.0 15.7 0.013 0.086 0.072 5 0 no 0.446 0 0
1 5 PHE QB 20 yes 100.0 98.8 6.554 6.636 0.082 19 9 no 0.309 0 0
1 9 GLN QB 18 no 95.0 39.7 1.369 3.446 2.077 19 5 yes 1.115 1 7
1 9 GLN QE 104 no 100.0 100.0 0.053 0.053 0.000 4 2 no 0.000 0 0
1 10 LEU QB 21 no 100.0 86.1 1.739 2.019 0.280 18 9 no 0.400 0 0
1 10 LEU QD 9 no 85.0 87.0 10.969 12.606 1.637 28 5 yes 1.730 15 21
1 12 GLN QE 102 no 30.0 99.1 0.695 0.701 0.006 4 0 no 0.209 0 0
1 12 GLN QG 59 no 45.0 9.7 0.252 2.605 2.353 10 1 yes 1.921 16 22
1 13 TYR QB 45 no 100.0 81.2 6.447 7.941 1.495 12 1 no 0.174 0 0
1 14 ASN QB 35 no 50.0 10.9 0.024 0.219 0.195 14 6 no 0.308 0 0
1 14 ASN QD 88 yes 100.0 98.7 1.121 1.136 0.015 7 2 no 0.257 0 0
1 15 GLY QA 76 yes 100.0 97.3 0.416 0.427 0.011 9 4 no 0.124 0 0
1 17 ASP QB 26 no 95.0 99.2 2.212 2.228 0.017 16 3 no 0.411 0 0
1 18 GLU QB 103 no 100.0 99.6 1.157 1.161 0.005 4 1 no 0.169 0 0
1 19 SER QB 101 no 15.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QE 81 no 65.0 60.0 0.835 1.392 0.557 8 2 yes 1.510 8 12
1 20 LYS QG 66 no 100.0 65.2 0.895 1.373 0.478 10 4 yes 0.835 0 13
1 21 PRO QB 87 yes 90.0 88.7 1.327 1.495 0.169 7 1 no 0.683 0 5
1 21 PRO QD 70 no 100.0 96.8 0.398 0.411 0.013 9 0 no 0.231 0 0
1 21 PRO QG 69 no 100.0 81.3 0.507 0.623 0.116 9 0 no 0.359 0 0
1 22 ILE QG 41 no 100.0 99.9 1.302 1.303 0.002 13 4 no 0.080 0 0
1 24 VAL QG 10 yes 95.0 88.6 7.578 8.552 0.974 28 8 yes 2.055 5 9
1 26 ILE QG 40 yes 100.0 36.9 0.286 0.775 0.488 13 4 no 0.000 0 0
1 27 LYS QD 86 no 50.0 19.8 0.194 0.981 0.787 7 1 yes 1.420 7 19
1 27 LYS QG 63 no 55.0 17.9 0.053 0.295 0.242 10 2 no 0.804 0 9
1 28 GLY QA 55 yes 100.0 76.7 0.598 0.779 0.181 11 3 no 0.475 0 0
1 29 ARG QB 22 no 95.0 53.6 0.525 0.979 0.454 17 7 no 0.435 0 0
1 29 ARG QD 42 no 100.0 99.9 0.373 0.374 0.000 13 8 no 0.068 0 0
1 29 ARG QG 85 no 95.0 95.6 1.480 1.548 0.067 7 1 yes 1.047 1 1
1 30 VAL QG 2 yes 100.0 97.3 38.975 40.051 1.076 40 7 yes 1.280 4 4
1 31 PHE QB 39 no 55.0 97.4 0.103 0.105 0.003 13 4 no 0.141 0 0
1 32 ASP QB 16 yes 80.0 26.6 1.072 4.034 2.962 20 13 no 0.699 0 5
1 33 VAL QG 1 yes 100.0 99.4 29.413 29.583 0.170 43 8 no 0.445 0 0
1 36 GLY QA 93 no 100.0 99.9 3.902 3.907 0.005 6 0 no 0.113 0 0
1 37 LYS QB 38 yes 100.0 98.6 0.921 0.934 0.013 13 1 no 0.170 0 0
1 37 LYS QG 31 yes 100.0 68.2 1.821 2.669 0.847 14 3 no 0.000 0 0
1 38 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PHE QB 52 no 100.0 100.0 0.127 0.127 0.000 11 1 no 0.000 0 0
1 40 TYR QB 30 yes 100.0 34.5 0.506 1.465 0.959 14 3 no 0.094 0 0
1 41 GLY QA 57 yes 100.0 99.8 1.017 1.018 0.002 11 4 no 0.123 0 0
1 42 SER QB 100 no 75.0 24.7 0.002 0.010 0.007 4 0 no 0.263 0 0
1 44 GLY QA 84 yes 95.0 88.5 0.426 0.482 0.056 7 0 no 0.679 0 1
1 45 ASP QB 72 no 100.0 99.6 0.053 0.054 0.000 9 1 no 0.367 0 0
1 46 TYR QB 49 yes 100.0 99.1 0.949 0.958 0.009 12 2 no 0.327 0 0
1 47 SER QB 92 no 55.0 24.8 0.059 0.238 0.179 6 0 yes 1.074 1 6
1 48 MET QB 54 no 100.0 67.3 2.668 3.963 1.295 11 2 no 0.057 0 0
1 49 PHE QB 27 no 100.0 92.1 0.320 0.347 0.028 15 5 no 0.219 0 0
1 51 GLY QA 13 no 100.0 97.8 1.967 2.011 0.044 22 5 no 0.510 0 2
1 52 LYS QB 53 yes 100.0 92.8 0.542 0.584 0.042 11 2 no 0.281 0 0
1 52 LYS QG 80 no 25.0 5.6 0.043 0.774 0.731 8 1 no 0.246 0 0
1 53 ASP QB 34 no 100.0 100.0 0.897 0.897 0.000 14 5 no 0.302 0 0
1 56 ARG QB 62 yes 95.0 23.9 0.214 0.894 0.680 10 2 no 0.834 0 1
1 56 ARG QG 33 yes 95.0 98.3 3.475 3.536 0.062 14 4 no 0.428 0 0
1 58 LEU QB 15 yes 100.0 90.8 3.521 3.878 0.357 20 8 no 0.162 0 0
1 58 LEU QD 4 no 70.0 71.2 6.691 9.404 2.713 31 11 yes 1.971 17 47
1 59 GLY QA 19 yes 100.0 55.6 1.771 3.186 1.415 19 7 no 0.488 0 0
1 61 MET QG 44 no 90.0 98.3 1.334 1.356 0.023 12 0 no 0.271 0 0
1 62 SER QB 25 no 100.0 95.1 0.454 0.477 0.023 16 2 no 0.259 0 0
1 63 LYS QB 99 no 60.0 64.8 0.046 0.070 0.025 4 0 no 0.429 0 0
1 63 LYS QG 96 no 30.0 78.8 0.032 0.040 0.009 5 0 no 0.306 0 0
1 64 ASN QB 17 no 75.0 74.9 6.068 8.100 2.032 19 5 yes 1.914 16 20
1 64 ASN QD 90 no 60.0 80.1 1.068 1.334 0.266 7 3 no 0.934 0 5
1 66 GLU QG 65 yes 80.0 72.1 1.733 2.403 0.670 10 4 yes 1.801 4 6
1 68 VAL QG 8 no 60.0 41.6 6.343 15.249 8.906 28 5 yes 2.155 79 107
1 69 SER QB 58 no 70.0 43.8 0.828 1.890 1.062 11 5 yes 1.684 7 12
1 70 PRO QB 89 no 100.0 74.7 4.510 6.041 1.531 7 3 yes 1.711 9 9
1 70 PRO QD 95 yes 100.0 65.6 0.438 0.668 0.229 6 2 no 0.176 0 0
1 70 PRO QG 98 yes 100.0 95.0 0.761 0.801 0.040 5 1 no 0.302 0 0
1 71 SER QB 94 no 55.0 2.3 0.071 3.009 2.938 6 1 yes 1.702 18 30
1 72 LEU QD 68 no 65.0 33.4 0.346 1.037 0.691 9 0 yes 1.044 5 18
1 74 GLY QA 106 no 95.0 99.9 0.041 0.041 0.000 1 0 no 0.306 0 0
1 75 LEU QB 36 no 100.0 93.5 5.257 5.622 0.365 14 7 no 0.465 0 0
1 75 LEU QD 12 no 65.0 59.7 9.437 15.815 6.379 26 8 yes 1.848 50 83
1 78 LYS QB 91 no 100.0 83.4 2.356 2.824 0.468 6 0 yes 0.710 0 20
1 78 LYS QG 48 no 75.0 68.8 1.649 2.399 0.750 12 2 yes 1.696 4 10
1 79 GLU QG 56 no 65.0 56.2 2.483 4.422 1.939 11 4 yes 1.864 16 59
1 80 ILE QG 47 yes 100.0 98.2 0.240 0.244 0.004 12 2 no 0.122 0 0
1 81 ASN QB 61 no 100.0 99.4 3.752 3.773 0.021 10 2 no 0.186 0 0
1 81 ASN QD 60 no 100.0 99.7 0.022 0.022 0.000 10 2 no 0.245 0 0
1 83 LEU QB 11 yes 100.0 95.2 4.668 4.905 0.237 27 12 no 0.407 0 0
1 83 LEU QD 5 no 90.0 89.1 14.323 16.073 1.750 31 13 yes 1.805 11 21
1 84 ASN QB 64 no 45.0 27.3 1.073 3.932 2.859 10 4 yes 1.271 4 20
1 84 ASN QD 75 yes 100.0 95.4 0.267 0.280 0.013 9 3 no 0.174 0 0
1 85 ASP QB 74 yes 75.0 74.8 1.726 2.307 0.582 9 2 no 0.757 0 5
1 86 TRP QB 14 no 100.0 92.0 5.035 5.472 0.437 22 9 no 0.350 0 0
1 87 GLU QB 71 no 100.0 82.6 1.367 1.655 0.288 9 1 no 0.418 0 0
1 87 GLU QG 28 no 55.0 38.7 0.555 1.433 0.879 14 1 yes 1.194 3 43
1 89 LYS QB 51 no 100.0 98.9 1.853 1.874 0.020 11 1 no 0.222 0 0
1 89 LYS QD 73 yes 85.0 68.1 0.913 1.341 0.428 9 2 yes 1.603 3 9
1 89 LYS QG 67 no 100.0 83.7 0.370 0.441 0.072 9 0 no 0.317 0 0
1 90 PHE QB 43 yes 100.0 100.0 1.186 1.186 0.000 12 0 no 0.000 0 0
1 91 GLU QB 46 no 90.0 90.2 3.092 3.428 0.336 12 2 yes 1.665 1 3
1 91 GLU QG 29 no 65.0 13.0 0.211 1.619 1.408 14 3 no 0.828 0 14
1 93 LYS QB 50 yes 100.0 98.5 1.708 1.734 0.026 11 0 no 0.244 0 0
1 93 LYS QG 79 no 85.0 85.4 0.003 0.004 0.001 8 0 no 0.121 0 0
1 94 TYR QB 23 yes 100.0 96.8 1.420 1.467 0.047 17 8 no 0.162 0 0
1 95 PRO QB 83 yes 100.0 96.1 3.048 3.174 0.125 8 5 no 0.699 0 2
1 95 PRO QD 37 yes 100.0 95.3 0.690 0.724 0.034 14 8 no 0.222 0 0
1 95 PRO QG 77 no 100.0 91.2 0.506 0.555 0.049 9 5 no 0.249 0 0
1 96 VAL QG 3 yes 80.0 66.1 8.036 12.161 4.125 31 10 yes 2.267 30 52
1 97 VAL QG 7 no 100.0 96.3 32.863 34.127 1.264 30 10 yes 1.093 1 4
1 98 GLY QA 32 yes 100.0 93.7 1.767 1.885 0.119 14 4 no 0.570 0 1
1 99 ARG QG 78 no 35.0 19.1 0.041 0.213 0.173 8 0 no 0.705 0 8
1 100 VAL QG 6 yes 100.0 96.9 14.050 14.502 0.452 30 9 no 0.384 0 0
1 101 VAL QG 24 no 90.0 68.5 2.940 4.292 1.352 16 0 yes 2.031 7 13
stop_
save_
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