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 |
|
|
469244 |
1adz   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1adz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 44
_Stereo_assign_list.Swap_percentage 39.6
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 40.5
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 308.162
_Stereo_assign_list.Total_e_high_states 1084.767
_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 9 LEU QB 88 no 10.0 99.9 0.000 0.000 0.000 3 0 no 0.002 0 0
1 9 LEU QD 80 no 70.0 67.6 0.134 0.198 0.064 5 1 no 0.607 0 1
1 10 LYS QB 69 yes 86.7 24.0 0.184 0.768 0.584 8 4 yes 1.455 4 27
1 10 LYS QE 87 no 56.7 26.4 0.357 1.355 0.997 4 2 yes 1.127 6 15
1 11 PRO QB 10 yes 100.0 31.3 1.151 3.677 2.526 17 11 yes 1.642 30 30
1 11 PRO QD 12 yes 100.0 72.9 0.751 1.029 0.279 16 9 yes 1.388 3 4
1 11 PRO QG 26 yes 100.0 64.6 1.416 2.191 0.775 13 8 yes 0.803 0 28
1 12 ASP QB 99 no 76.7 18.0 0.001 0.003 0.002 2 0 no 0.134 0 0
1 13 PHE QB 56 yes 100.0 85.0 1.120 1.318 0.198 9 4 no 0.162 0 0
1 13 PHE QD 25 no 100.0 97.0 60.541 62.393 1.852 13 7 yes 0.730 0 21
1 13 PHE QE 39 no 100.0 91.4 21.812 23.857 2.045 11 6 no 0.496 0 0
1 14 CYS QB 42 yes 100.0 97.0 0.425 0.438 0.013 10 2 no 0.188 0 0
1 15 PHE QB 76 yes 100.0 100.0 0.184 0.184 0.000 6 2 no 0.000 0 0
1 15 PHE QD 60 no 100.0 97.3 33.094 34.020 0.926 9 5 yes 1.673 12 12
1 15 PHE QE 92 no 100.0 100.0 3.750 3.751 0.001 3 2 no 0.000 0 0
1 16 LEU QB 19 yes 96.7 39.4 3.863 9.805 5.942 14 7 yes 1.609 50 124
1 16 LEU QD 3 no 60.0 46.0 0.853 1.854 1.001 20 5 yes 1.558 18 34
1 17 GLU QB 63 no 46.7 14.5 0.180 1.243 1.064 8 1 yes 1.658 7 29
1 18 GLU QB 13 no 100.0 80.8 0.898 1.111 0.213 16 11 no 0.482 0 0
1 18 GLU QG 33 no 93.3 43.1 2.157 5.000 2.843 12 9 yes 1.950 35 45
1 19 ASP QB 59 yes 100.0 56.6 1.559 2.755 1.196 9 5 yes 1.480 7 18
1 20 PRO QB 58 no 70.0 32.9 0.179 0.543 0.364 9 5 yes 0.812 0 22
1 20 PRO QD 50 no 100.0 99.8 1.920 1.924 0.004 10 6 no 0.339 0 0
1 20 PRO QG 52 no 100.0 79.4 7.937 9.998 2.062 10 7 no 0.582 0 2
1 21 GLY QA 90 yes 100.0 81.1 0.216 0.266 0.050 3 1 no 0.742 0 1
1 22 ILE QG 75 no 56.7 13.6 0.344 2.525 2.180 6 2 yes 1.922 24 31
1 23 CYS QB 98 no 13.3 17.9 0.000 0.002 0.002 2 0 no 0.154 0 0
1 24 ARG QB 82 no 53.3 9.7 0.006 0.059 0.053 5 2 no 0.275 0 0
1 24 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 GLY QA 81 yes 100.0 80.3 1.075 1.340 0.264 5 2 no 0.461 0 0
1 26 TYR QD 40 yes 100.0 96.2 45.579 47.391 1.813 11 8 no 0.542 0 1
1 26 TYR QE 51 yes 100.0 99.1 65.144 65.723 0.580 10 7 yes 1.456 7 12
1 27 ILE QG 35 no 60.0 5.4 0.878 16.265 15.388 11 3 yes 1.803 23 52
1 29 ARG QB 4 yes 100.0 25.0 2.774 11.106 8.332 20 8 no 0.344 0 0
1 29 ARG QD 9 yes 83.3 47.2 1.927 4.084 2.157 17 8 yes 1.520 24 28
1 29 ARG QG 38 yes 100.0 64.5 3.514 5.447 1.933 11 6 yes 1.500 7 31
1 30 TYR QB 47 no 100.0 99.4 1.954 1.966 0.012 10 4 no 0.174 0 0
1 30 TYR QD 2 no 100.0 99.3 93.566 94.245 0.679 25 11 yes 0.928 0 31
1 30 TYR QE 8 no 100.0 99.5 53.962 54.206 0.244 18 6 no 0.438 0 0
1 31 PHE QB 86 yes 100.0 100.0 0.572 0.572 0.000 4 2 no 0.000 0 0
1 31 PHE QD 36 yes 100.0 100.0 38.326 38.328 0.002 11 4 no 0.218 0 0
1 31 PHE QE 16 yes 100.0 98.9 57.096 57.718 0.622 15 8 no 0.170 0 0
1 32 TYR QB 18 no 73.3 8.6 0.629 7.327 6.699 14 6 yes 1.067 8 30
1 32 TYR QD 91 no 50.0 20.0 0.099 0.495 0.396 3 2 yes 0.772 0 15
1 32 TYR QE 32 no 50.0 5.3 2.094 39.436 37.342 12 8 yes 3.912 154 180
1 33 ASN QB 21 yes 100.0 95.4 0.719 0.754 0.035 14 8 yes 0.813 0 30
1 33 ASN QD 46 no 100.0 87.7 0.503 0.573 0.070 10 4 no 0.422 0 0
1 34 ASN QB 68 no 60.0 52.6 0.952 1.809 0.857 8 4 yes 1.596 11 12
1 34 ASN QD 94 no 40.0 100.0 0.019 0.019 0.000 3 3 no 0.000 0 0
1 35 GLN QB 79 no 100.0 88.4 0.044 0.050 0.006 5 0 no 0.114 0 0
1 35 GLN QG 109 no 63.3 72.7 0.084 0.115 0.031 1 0 no 0.507 0 4
1 37 LYS QB 31 yes 100.0 87.8 4.082 4.650 0.568 12 7 yes 1.412 9 15
1 37 LYS QE 102 no 76.7 42.4 0.009 0.022 0.013 2 2 no 0.000 0 0
1 37 LYS QG 37 no 56.7 10.1 0.466 4.621 4.155 11 5 no 0.348 0 0
1 38 GLN QB 65 no 70.0 33.4 0.438 1.311 0.873 8 2 yes 1.737 21 27
1 38 GLN QE 101 no 46.7 100.0 0.009 0.009 0.000 2 2 no 0.000 0 0
1 38 GLN QG 83 yes 80.0 58.3 0.575 0.987 0.412 5 4 yes 1.263 2 23
1 39 CYS QB 6 yes 100.0 92.0 4.333 4.710 0.377 19 10 no 0.918 0 5
1 40 GLU QB 29 yes 100.0 79.9 6.736 8.434 1.698 12 5 no 0.218 0 0
1 40 GLU QG 108 no 90.0 13.7 0.066 0.478 0.412 1 0 yes 1.202 6 20
1 41 ARG QB 107 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.147 0 0
1 41 ARG QG 22 yes 100.0 75.8 2.863 3.779 0.916 13 4 no 0.517 0 4
1 42 PHE QB 49 yes 100.0 99.2 1.682 1.695 0.013 10 5 no 0.247 0 0
1 42 PHE QD 24 yes 100.0 98.5 72.863 74.004 1.142 13 7 no 0.503 0 1
1 42 PHE QE 45 yes 100.0 99.9 59.926 59.976 0.049 10 4 no 0.228 0 0
1 43 LYS QB 43 no 53.3 11.2 0.135 1.208 1.073 10 3 yes 1.322 14 29
1 43 LYS QD 84 no 43.3 42.4 0.660 1.555 0.895 4 1 yes 1.643 12 24
1 43 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 LYS QG 55 no 40.0 58.5 0.256 0.437 0.182 9 4 yes 1.020 1 7
1 44 TYR QB 11 no 100.0 99.9 1.986 1.989 0.002 16 7 yes 1.538 2 5
1 44 TYR QD 67 yes 100.0 96.8 10.372 10.718 0.346 8 4 no 0.372 0 0
1 44 TYR QE 78 yes 100.0 98.2 38.588 39.309 0.721 6 4 yes 1.151 10 20
1 45 GLY QA 28 no 73.3 2.7 1.221 45.878 44.657 12 5 yes 1.733 26 46
1 46 GLY QA 85 no 66.7 55.6 0.382 0.688 0.306 4 2 yes 0.853 0 16
1 47 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 LEU QB 54 no 60.0 8.1 0.002 0.022 0.021 9 4 no 0.388 0 0
1 48 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 49 GLY QA 70 yes 100.0 17.1 5.162 30.233 25.071 8 5 yes 2.300 29 33
1 50 ASN QB 44 yes 96.7 47.5 0.486 1.024 0.538 10 4 no 0.905 0 10
1 50 ASN QD 71 yes 76.7 35.6 0.779 2.188 1.409 8 8 no 0.905 0 10
1 51 MET QG 73 yes 76.7 66.2 0.144 0.217 0.073 6 0 no 0.589 0 6
1 52 ASN QB 20 yes 100.0 85.4 0.771 0.902 0.132 14 8 no 0.402 0 0
1 52 ASN QD 30 yes 100.0 27.1 3.514 12.980 9.466 12 7 yes 1.086 1 6
1 53 ASN QB 34 yes 100.0 95.5 4.945 5.179 0.234 11 3 no 0.228 0 0
1 53 ASN QD 93 yes 100.0 95.8 0.805 0.840 0.036 3 3 no 0.627 0 1
1 54 PHE QB 14 no 50.0 36.1 0.263 0.728 0.465 15 4 no 0.660 0 13
1 54 PHE QD 7 no 53.3 11.8 4.376 37.040 32.664 18 5 yes 3.397 144 199
1 54 PHE QE 5 no 53.3 16.2 5.707 35.176 29.468 20 9 yes 4.152 182 212
1 55 GLU QB 105 yes 100.0 100.0 0.216 0.216 0.000 1 0 no 0.005 0 0
1 55 GLU QG 72 no 100.0 66.3 4.736 7.139 2.403 7 3 yes 0.977 0 28
1 57 LEU QB 15 yes 100.0 100.0 0.724 0.724 0.000 15 5 no 0.000 0 0
1 57 LEU QD 1 yes 100.0 94.5 1.130 1.196 0.066 35 21 no 0.431 0 0
1 58 GLU QB 62 no 100.0 100.0 0.024 0.024 0.000 8 1 no 0.000 0 0
1 58 GLU QG 66 no 100.0 93.9 1.017 1.083 0.066 8 4 no 0.431 0 0
1 59 GLU QB 74 yes 100.0 62.9 6.027 9.584 3.557 6 1 no 0.975 0 6
1 60 CYS QB 17 yes 100.0 67.6 3.161 4.680 1.518 15 9 no 0.660 0 13
1 61 LYS QB 27 no 50.0 7.3 0.099 1.360 1.261 12 4 yes 1.416 10 58
1 61 LYS QD 77 no 100.0 71.5 2.330 3.258 0.927 6 3 yes 1.294 11 27
1 61 LYS QE 61 no 66.7 2.5 0.351 14.243 13.891 9 7 no 0.452 0 0
1 61 LYS QG 57 no 43.3 51.5 0.584 1.134 0.550 9 5 yes 1.621 10 27
1 62 ASN QB 41 no 33.3 79.5 0.012 0.015 0.003 10 2 no 0.295 0 0
1 62 ASN QD 100 no 56.7 100.0 0.012 0.012 0.000 2 2 no 0.000 0 0
1 63 ILE QG 64 no 66.7 9.3 0.921 9.923 9.002 8 2 yes 1.807 9 19
1 64 CYS QB 48 no 73.3 27.4 1.425 5.196 3.771 10 5 no 0.351 0 0
1 65 GLU QB 89 no 96.7 100.0 0.098 0.098 0.000 3 1 no 0.000 0 0
1 65 GLU QG 23 no 100.0 23.0 2.406 10.469 8.063 13 5 yes 3.237 31 62
1 66 ASP QB 97 yes 100.0 100.0 0.183 0.183 0.000 2 0 no 0.000 0 0
1 67 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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