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 |
|
|
579257 |
2mq0   |
25007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mq0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.1
_Stereo_assign_list.Deassign_count 72
_Stereo_assign_list.Deassign_percentage 72.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 203.335
_Stereo_assign_list.Total_e_high_states 977.272
_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 5 PRO QB 80 no 60.0 46.2 0.909 1.968 1.060 6 3 yes 1.136 1 4
1 6 VAL QG 8 no 100.0 88.6 30.926 34.905 3.979 28 3 yes 1.437 13 39
1 7 LEU QD 49 no 100.0 82.7 7.527 9.101 1.574 12 1 yes 1.631 7 14
1 8 ILE QG 23 no 100.0 30.9 1.223 3.952 2.730 17 1 yes 1.630 9 21
1 11 PRO QG 88 no 70.0 62.7 0.415 0.662 0.247 4 0 yes 0.935 0 14
1 12 LEU QD 50 no 100.0 0.0 0.000 0.697 0.697 12 2 yes 1.055 2 5
1 13 GLU QB 48 no 100.0 77.6 5.721 7.376 1.655 13 6 yes 1.144 7 16
1 14 ASP QB 98 yes 100.0 15.5 0.416 2.685 2.269 2 0 yes 1.851 8 10
1 15 GLN QB 90 no 100.0 100.0 1.041 1.041 0.000 4 1 no 0.000 0 0
1 15 GLN QE 7 no 100.0 77.1 30.866 40.016 9.151 31 8 yes 1.307 25 87
1 16 LEU QB 20 no 100.0 96.4 2.491 2.583 0.093 18 4 no 0.449 0 0
1 16 LEU QD 82 no 0.0 0.0 0.000 1.409 1.409 6 4 yes 1.427 6 12
1 17 VAL QG 5 no 100.0 90.7 32.098 35.408 3.310 43 7 yes 1.384 7 39
1 18 MET QB 58 no 100.0 93.1 6.515 6.999 0.483 11 3 no 0.618 0 2
1 18 MET QG 61 no 90.0 0.0 0.000 0.629 0.629 10 2 yes 1.044 1 9
1 19 VAL QG 37 no 100.0 0.0 0.000 0.472 0.472 14 2 yes 1.083 1 6
1 20 GLY QA 31 no 100.0 52.0 2.976 5.729 2.753 15 0 yes 1.937 7 23
1 21 GLN QB 21 no 100.0 92.0 10.043 10.919 0.876 18 8 yes 1.139 2 5
1 21 GLN QE 9 no 100.0 81.2 5.791 7.132 1.341 27 9 yes 1.536 3 11
1 23 VAL QG 27 no 100.0 0.0 0.000 0.553 0.553 16 4 yes 1.242 2 3
1 24 GLU QG 86 no 70.0 39.9 1.429 3.580 2.151 5 1 yes 1.388 11 16
1 25 PHE QB 15 no 100.0 66.4 4.326 6.513 2.187 21 6 yes 0.865 0 21
1 25 PHE QD 17 yes 100.0 98.4 69.178 70.291 1.112 20 5 yes 0.948 0 15
1 25 PHE QE 19 yes 100.0 95.8 65.660 68.525 2.866 19 4 yes 1.105 12 34
1 27 CYS QB 73 no 100.0 0.0 0.000 0.093 0.093 8 4 no 0.718 0 2
1 28 GLU QB 25 no 100.0 91.2 5.817 6.376 0.559 16 3 yes 0.695 0 7
1 28 GLU QG 30 no 100.0 86.2 2.350 2.725 0.375 15 0 yes 1.032 1 5
1 29 VAL QG 3 no 100.0 93.5 38.818 41.498 2.680 45 9 yes 1.189 5 35
1 30 SER QB 53 no 80.0 0.0 0.000 0.979 0.979 12 4 no 0.595 0 2
1 32 GLU QB 99 no 100.0 93.5 3.024 3.233 0.209 2 1 no 0.939 0 3
1 33 GLY QA 85 no 100.0 77.8 2.096 2.695 0.599 5 1 yes 1.160 3 6
1 35 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 4 no 100.0 95.9 50.041 52.164 2.123 45 12 yes 1.439 5 18
1 38 TRP QB 29 no 100.0 46.1 5.040 10.942 5.901 16 6 yes 3.518 10 13
1 39 LEU QB 12 no 100.0 85.2 5.126 6.020 0.893 22 5 yes 1.095 1 13
1 39 LEU QD 42 no 90.0 0.0 0.000 0.337 0.337 14 4 yes 0.621 0 9
1 40 LYS QB 52 no 100.0 0.0 0.000 0.035 0.035 12 4 no 0.334 0 0
1 40 LYS QD 69 no 100.0 83.2 2.787 3.350 0.563 8 2 yes 1.085 2 7
1 40 LYS QE 91 no 100.0 0.0 0.000 0.120 0.120 4 4 no 0.367 0 0
1 40 LYS QG 34 no 100.0 85.0 2.598 3.056 0.458 15 3 yes 1.042 2 3
1 41 ASP QB 54 no 100.0 32.1 0.260 0.809 0.549 11 0 yes 1.023 2 7
1 42 GLY QA 59 no 100.0 97.3 0.842 0.866 0.024 10 1 no 0.311 0 0
1 43 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 66 no 100.0 89.7 4.750 5.296 0.546 9 2 no 0.554 0 3
1 45 LEU QD 81 no 100.0 0.0 0.000 0.045 0.045 6 4 no 0.311 0 0
1 47 ARG QB 84 no 100.0 81.3 2.287 2.814 0.527 5 1 yes 1.256 1 8
1 47 ARG QD 83 no 100.0 83.8 4.958 5.914 0.956 5 0 yes 1.557 4 7
1 47 ARG QG 77 no 100.0 65.5 8.128 12.417 4.290 7 1 no 0.915 0 7
1 51 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QD 75 no 70.0 22.3 0.964 4.323 3.358 7 0 yes 2.544 9 17
1 51 PHE QE 93 no 70.0 12.3 0.266 2.170 1.904 3 0 yes 2.571 3 5
1 52 LYS QB 41 no 90.0 69.3 7.236 10.439 3.203 14 4 yes 1.990 9 16
1 52 LYS QE 46 no 80.0 28.0 2.176 7.764 5.588 13 2 yes 1.925 16 32
1 53 TYR QB 55 no 90.0 88.0 4.535 5.155 0.620 11 1 yes 1.571 1 7
1 53 TYR QD 10 yes 90.0 89.1 60.587 67.973 7.386 24 8 yes 3.638 25 40
1 53 TYR QE 51 yes 90.0 82.8 22.290 26.929 4.639 12 4 yes 2.951 9 14
1 55 PHE QB 76 no 100.0 91.1 8.848 9.716 0.868 7 1 yes 1.138 2 8
1 55 PHE QD 79 no 50.0 7.4 0.304 4.088 3.784 6 0 yes 1.825 17 22
1 55 PHE QE 47 no 50.0 6.2 2.251 36.127 33.876 13 5 yes 4.465 63 68
1 56 LYS QB 38 no 100.0 93.0 7.875 8.467 0.592 14 3 yes 1.073 1 7
1 56 LYS QD 94 no 100.0 0.0 0.000 0.056 0.056 2 0 no 0.751 0 1
1 58 ASP QB 87 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 59 GLY QA 40 no 100.0 65.0 1.548 2.380 0.832 14 4 yes 1.326 2 9
1 60 GLN QE 14 no 100.0 56.7 5.739 10.117 4.379 22 10 yes 1.692 10 45
1 60 GLN QG 44 no 100.0 94.3 12.587 13.349 0.763 14 7 yes 1.277 1 7
1 61 ARG QB 65 no 100.0 65.7 0.938 1.428 0.490 9 0 yes 1.991 1 2
1 61 ARG QG 68 no 100.0 0.0 0.000 0.049 0.049 8 0 no 0.388 0 0
1 62 HIS QB 33 no 100.0 88.4 3.646 4.122 0.476 15 3 yes 0.860 0 5
1 63 HIS QB 35 no 100.0 75.2 7.426 9.870 2.444 15 4 yes 1.392 12 22
1 64 LEU QB 36 no 100.0 89.2 5.630 6.309 0.679 15 6 yes 1.188 1 8
1 64 LEU QD 13 no 100.0 0.0 0.000 0.961 0.961 22 10 yes 1.277 2 12
1 65 ILE QG 45 no 100.0 68.7 4.807 6.996 2.188 13 0 yes 1.218 10 28
1 66 ILE QG 28 no 100.0 43.7 10.278 23.520 13.242 16 6 yes 2.082 10 20
1 67 ASN QD 24 no 10.0 0.0 0.000 0.526 0.526 16 0 yes 1.073 2 5
1 70 MET QB 57 no 60.0 0.3 0.005 1.706 1.701 11 2 yes 1.328 5 20
1 70 MET QG 22 no 100.0 88.0 12.520 14.229 1.709 17 1 yes 1.204 3 21
1 71 LEU QB 43 no 100.0 38.0 0.362 0.952 0.590 14 7 yes 0.682 0 5
1 71 LEU QD 6 no 100.0 96.7 16.370 16.924 0.553 37 12 no 0.863 0 7
1 72 GLU QG 63 no 100.0 50.6 1.158 2.289 1.131 10 3 yes 0.923 0 18
1 73 ASP QB 60 no 0.0 0.0 0.000 2.242 2.242 10 2 yes 1.346 6 20
1 75 GLY QA 39 no 100.0 86.3 6.880 7.971 1.091 14 4 yes 1.187 1 15
1 76 HIS QB 72 no 100.0 0.0 0.000 0.343 0.343 8 4 no 0.176 0 0
1 77 TYR QB 26 no 100.0 57.4 2.477 4.313 1.835 16 4 yes 0.809 0 11
1 77 TYR QE 92 no 70.0 55.0 9.629 17.491 7.862 3 0 yes 4.362 18 23
1 79 LEU QB 16 no 100.0 70.5 1.386 1.965 0.579 20 5 no 0.515 0 1
1 79 LEU QD 2 no 90.0 0.0 0.000 1.692 1.692 46 14 yes 1.142 3 18
1 80 CYS QB 67 no 100.0 0.0 0.000 0.793 0.793 8 0 yes 1.300 3 7
1 83 GLY QA 62 no 100.0 58.2 5.198 8.936 3.739 10 3 yes 2.135 12 23
1 84 GLY QA 32 no 100.0 75.4 4.083 5.411 1.329 15 3 yes 1.318 3 17
1 85 GLN QE 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 87 LEU QB 56 no 100.0 91.7 1.579 1.723 0.144 11 2 no 0.352 0 0
1 87 LEU QD 64 no 0.0 0.0 0.000 0.349 0.349 10 6 yes 1.379 1 3
1 90 LEU QB 11 no 100.0 74.9 8.338 11.135 2.796 23 7 yes 1.141 10 34
1 90 LEU QD 71 no 100.0 0.0 0.000 0.044 0.044 8 4 no 0.511 0 1
1 91 ILE QG 74 no 60.0 67.2 0.578 0.860 0.282 7 0 no 0.819 0 4
1 92 VAL QG 1 no 100.0 92.0 101.894 110.747 8.853 73 13 yes 1.393 15 132
1 93 GLN QE 18 no 100.0 74.4 12.218 16.426 4.208 19 0 yes 1.471 21 36
1 94 GLU QB 89 no 100.0 89.6 0.859 0.959 0.100 4 1 no 0.745 0 2
1 94 GLU QG 70 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.174 0 0
stop_
save_
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