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 |
|
|
467591 |
2kys   |
16981 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kys
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 29.8
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 38.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 233.667
_Stereo_assign_list.Total_e_high_states 519.405
_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 1 GLY QA 103 no 65.0 39.8 0.074 0.185 0.112 2 2 no 0.000 0 0
1 2 HIS QB 102 no 30.0 21.2 0.050 0.235 0.185 2 2 yes 1.019 1 6
1 5 MET QB 99 no 90.0 94.0 0.324 0.344 0.021 3 0 no 0.508 0 1
1 5 MET QG 68 no 90.0 74.3 0.693 0.933 0.240 11 0 yes 1.281 3 4
1 6 SER QB 85 yes 100.0 89.9 2.154 2.395 0.241 8 4 no 0.549 0 1
1 7 ASP QB 32 no 100.0 41.6 2.139 5.145 3.006 17 4 no 0.361 0 0
1 8 VAL QG 14 no 60.0 46.2 6.520 14.121 7.601 28 10 yes 2.394 94 154
1 9 LYS QB 100 yes 80.0 72.5 0.245 0.338 0.093 2 0 no 0.687 0 4
1 9 LYS QG 75 no 75.0 71.9 3.046 4.234 1.188 10 1 yes 1.631 5 10
1 10 CYS QB 28 no 65.0 16.5 0.675 4.104 3.429 20 10 yes 1.621 9 20
1 12 SER QB 47 yes 90.0 89.7 1.774 1.979 0.204 14 3 yes 1.239 2 4
1 13 VAL QG 35 yes 100.0 84.1 2.527 3.003 0.477 16 2 no 0.594 0 1
1 14 VAL QG 7 no 70.0 58.9 11.464 19.473 8.010 33 18 yes 2.640 40 52
1 15 LEU QB 84 no 95.0 91.3 2.135 2.338 0.203 8 4 no 0.584 0 1
1 15 LEU QD 5 yes 75.0 46.7 5.066 10.840 5.773 39 19 yes 3.447 12 38
1 16 LEU QB 18 yes 100.0 79.7 4.434 5.566 1.132 25 11 yes 1.614 5 8
1 16 LEU QD 11 no 60.0 17.6 1.907 10.836 8.930 32 18 yes 2.106 47 75
1 18 VAL QG 8 yes 95.0 89.1 7.523 8.441 0.918 32 7 yes 1.284 2 6
1 19 LEU QB 65 no 100.0 81.9 1.535 1.874 0.338 12 5 no 0.223 0 0
1 19 LEU QD 1 no 65.0 33.7 10.038 29.831 19.792 47 22 yes 3.644 110 161
1 20 GLN QB 78 no 60.0 86.3 0.483 0.559 0.077 10 4 yes 0.943 0 21
1 20 GLN QE 46 yes 100.0 99.9 1.071 1.073 0.001 15 9 no 0.038 0 0
1 20 GLN QG 61 no 60.0 38.2 0.843 2.208 1.365 12 2 yes 1.331 5 18
1 21 GLN QB 63 no 65.0 4.6 0.076 1.655 1.579 12 3 no 0.306 0 0
1 21 GLN QG 76 no 85.0 19.4 0.308 1.587 1.280 10 2 no 0.942 0 2
1 22 LEU QB 101 no 100.0 99.0 0.022 0.022 0.000 2 1 no 0.068 0 0
1 22 LEU QD 12 yes 90.0 80.1 13.176 16.446 3.270 30 11 yes 2.056 8 14
1 23 ARG QB 93 no 65.0 61.6 0.077 0.125 0.048 6 3 no 0.552 0 4
1 23 ARG QD 48 no 60.0 14.1 0.191 1.356 1.165 14 4 no 0.805 0 9
1 24 VAL QG 2 yes 80.0 76.5 15.452 20.198 4.746 46 19 yes 2.089 27 58
1 25 GLU QB 66 no 20.0 1.0 0.003 0.284 0.281 12 6 no 0.370 0 0
1 25 GLU QG 64 yes 95.0 93.5 0.417 0.446 0.029 12 4 no 0.087 0 0
1 27 SER QB 98 yes 80.0 57.1 0.104 0.182 0.078 3 0 no 0.905 0 3
1 28 SER QB 39 no 75.0 16.9 0.233 1.381 1.148 16 7 yes 1.209 3 6
1 29 LYS QG 44 yes 90.0 84.7 1.632 1.927 0.295 15 5 no 0.972 0 3
1 30 LEU QD 6 no 95.0 82.8 21.245 25.664 4.418 38 19 yes 2.566 10 20
1 31 TRP QB 53 yes 100.0 69.4 0.366 0.528 0.162 13 2 no 0.055 0 0
1 33 GLN QE 25 no 95.0 48.1 2.736 5.686 2.951 22 13 no 0.503 0 1
1 33 GLN QG 17 yes 100.0 96.6 2.440 2.525 0.085 26 12 no 0.104 0 0
1 34 CYS QB 59 yes 100.0 53.4 0.677 1.269 0.592 13 7 no 0.091 0 0
1 35 VAL QG 3 no 80.0 88.5 12.810 14.481 1.671 44 13 yes 1.935 8 26
1 36 GLN QE 55 no 90.0 50.5 4.656 9.223 4.567 13 5 no 0.074 0 0
1 37 LEU QB 49 no 100.0 56.8 1.919 3.378 1.459 14 5 no 0.085 0 0
1 37 LEU QD 21 no 35.0 0.1 0.005 8.240 8.235 23 17 yes 2.380 57 95
1 38 HIS QB 73 no 100.0 83.7 2.600 3.108 0.508 11 5 no 0.074 0 0
1 39 ASN QB 77 no 55.0 42.5 0.379 0.893 0.514 10 4 no 0.781 0 5
1 39 ASN QD 26 no 65.0 60.9 1.683 2.763 1.080 20 5 yes 1.679 13 21
1 40 ASP QB 23 no 100.0 91.2 5.053 5.538 0.485 22 9 no 0.712 0 1
1 42 LEU QB 56 no 100.0 84.4 3.057 3.622 0.565 13 6 no 0.075 0 0
1 42 LEU QD 13 no 70.0 63.6 15.355 24.145 8.791 29 12 yes 2.912 59 81
1 43 LEU QD 54 no 65.0 34.4 2.639 7.670 5.030 13 5 yes 2.519 53 70
1 45 LYS QG 52 yes 80.0 78.1 0.681 0.872 0.191 13 0 yes 1.411 2 2
1 46 ASP QB 31 yes 100.0 98.5 0.994 1.008 0.015 17 3 no 0.124 0 0
1 49 GLU QB 41 no 100.0 99.5 0.446 0.448 0.002 15 3 no 0.110 0 0
1 51 PHE QB 81 yes 100.0 99.9 0.805 0.806 0.000 8 1 no 0.071 0 0
1 52 GLU QB 86 yes 100.0 99.6 0.728 0.731 0.003 7 0 no 0.086 0 0
1 52 GLU QG 60 yes 95.0 99.3 0.875 0.882 0.006 12 0 no 0.097 0 0
1 53 LYS QB 92 no 60.0 89.1 0.069 0.077 0.008 6 3 no 0.309 0 0
1 53 LYS QD 58 no 100.0 68.0 1.657 2.439 0.782 13 7 no 0.309 0 0
1 53 LYS QE 87 no 65.0 31.0 0.495 1.598 1.103 7 3 yes 1.266 2 5
1 53 LYS QG 36 no 80.0 14.0 0.250 1.780 1.530 16 4 yes 1.735 6 13
1 54 MET QB 69 no 60.0 1.9 0.069 3.710 3.641 11 2 no 0.350 0 0
1 55 VAL QG 20 no 60.0 76.5 13.115 17.133 4.018 24 6 yes 2.294 82 116
1 56 SER QB 89 yes 90.0 82.8 0.620 0.749 0.129 6 1 yes 1.176 1 1
1 57 LEU QB 90 no 65.0 33.8 0.654 1.933 1.279 6 2 no 0.334 0 0
1 57 LEU QD 16 no 55.0 19.0 3.987 21.012 17.025 26 12 yes 2.644 97 131
1 58 LEU QB 83 no 70.0 65.7 2.427 3.694 1.267 8 3 no 0.352 0 0
1 58 LEU QD 15 no 60.0 23.7 2.774 11.711 8.938 27 8 yes 3.629 62 78
1 60 VAL QG 29 no 60.0 44.6 4.592 10.300 5.708 19 8 yes 2.445 26 40
1 61 LEU QB 94 no 95.0 73.4 0.780 1.062 0.282 6 4 yes 1.133 1 1
1 61 LEU QD 10 no 50.0 4.3 0.518 12.042 11.524 32 18 yes 2.487 65 105
1 62 LEU QB 62 yes 100.0 99.7 3.355 3.366 0.011 12 3 no 0.100 0 0
1 62 LEU QD 9 no 65.0 50.2 5.882 11.726 5.844 32 11 yes 2.816 31 58
1 64 MET QB 104 no 100.0 100.0 0.347 0.347 0.000 1 0 no 0.019 0 0
1 64 MET QG 27 yes 100.0 71.8 3.348 4.665 1.317 20 9 no 0.094 0 0
1 65 GLN QB 57 no 15.0 26.5 0.028 0.107 0.079 13 7 no 0.326 0 0
1 65 GLN QE 22 no 95.0 54.2 4.908 9.055 4.147 23 18 yes 1.270 1 2
1 65 GLN QG 72 no 95.0 42.4 0.700 1.650 0.950 11 5 no 0.000 0 0
1 66 GLY QA 71 yes 100.0 70.0 0.242 0.345 0.103 11 4 no 0.049 0 0
1 68 VAL QG 38 no 85.0 72.5 11.514 15.879 4.366 16 7 yes 2.935 22 30
1 69 ASP QB 34 no 100.0 78.6 0.464 0.591 0.126 17 7 no 0.916 0 3
1 71 ASN QD 74 yes 100.0 94.3 2.268 2.405 0.137 10 1 no 0.086 0 0
1 72 ARG QB 67 no 100.0 65.7 1.280 1.950 0.669 12 7 no 0.092 0 0
1 72 ARG QD 45 no 90.0 18.2 0.739 4.058 3.319 15 6 no 0.092 0 0
1 72 ARG QG 79 no 70.0 18.9 0.288 1.524 1.236 9 1 no 0.532 0 1
1 73 LEU QB 88 no 65.0 87.5 0.181 0.207 0.026 7 5 no 0.000 0 0
1 73 LEU QD 24 no 90.0 87.5 11.459 13.092 1.633 22 12 yes 2.664 8 14
1 74 CYS QB 43 no 90.0 31.1 0.838 2.696 1.858 15 5 no 0.742 0 1
1 75 GLU QG 70 no 100.0 45.4 2.478 5.458 2.980 11 4 no 0.742 0 1
1 76 GLU QB 91 no 95.0 75.9 0.165 0.218 0.052 6 3 no 0.502 0 1
1 76 GLU QG 80 no 90.0 57.1 0.012 0.020 0.009 9 7 no 0.321 0 0
1 77 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 MET QG 30 no 95.0 99.3 0.143 0.144 0.001 17 3 no 0.000 0 0
1 78 LEU QB 50 yes 100.0 99.9 0.568 0.569 0.001 14 6 no 0.067 0 0
1 78 LEU QD 4 no 55.0 20.9 4.912 23.496 18.584 39 16 yes 3.255 87 114
1 79 ASP QB 33 yes 100.0 80.2 4.731 5.899 1.168 17 6 no 0.090 0 0
1 80 ASN QD 40 yes 100.0 98.5 1.117 1.134 0.017 16 9 no 0.321 0 0
1 81 ARG QB 37 no 95.0 18.5 0.913 4.940 4.027 16 7 no 0.087 0 0
1 81 ARG QD 19 no 60.0 4.2 0.179 4.282 4.102 24 6 yes 1.112 7 14
1 81 ARG QG 51 yes 100.0 96.5 0.334 0.346 0.012 13 0 no 0.108 0 0
1 84 LEU QB 82 yes 100.0 99.8 0.906 0.908 0.002 8 3 no 0.107 0 0
1 84 LEU QD 42 no 75.0 89.4 7.932 8.872 0.940 15 4 yes 1.239 11 17
1 85 GLN QB 95 no 70.0 26.0 0.020 0.079 0.058 5 1 no 0.452 0 0
1 85 GLN QE 97 no 50.0 92.8 0.922 0.993 0.071 4 2 no 0.569 0 2
stop_
save_
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