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 |
|
|
619186 |
5wcl   |
30308 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wcl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 34.3
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 30.718
_Stereo_assign_list.Total_e_high_states 169.357
_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 MET QG 35 no 62.5 67.8 0.041 0.060 0.019 14 6 no 0.414 0 0
1 2 ASP QB 43 yes 87.5 28.3 0.507 1.792 1.285 13 6 yes 1.619 2 8
1 3 ASP QB 72 yes 87.5 53.1 0.228 0.430 0.202 9 4 no 0.694 0 1
1 5 TYR QB 10 no 87.5 56.8 0.662 1.167 0.504 24 10 no 0.533 0 3
1 6 LYS QG 61 no 37.5 5.6 0.002 0.038 0.036 10 2 no 0.254 0 0
1 9 VAL QG 22 no 87.5 87.1 7.022 8.064 1.042 19 9 yes 1.324 2 8
1 10 GLU QG 64 yes 87.5 79.9 1.613 2.018 0.405 10 4 no 0.543 0 1
1 11 GLN QB 50 no 62.5 64.5 0.675 1.047 0.371 11 4 yes 1.988 1 8
1 11 GLN QG 92 no 62.5 8.3 0.039 0.470 0.431 5 2 no 0.708 0 3
1 12 LEU QB 21 yes 100.0 91.6 1.735 1.894 0.158 19 9 no 0.338 0 0
1 12 LEU QD 15 no 100.0 99.4 10.586 10.654 0.068 22 9 no 0.240 0 0
1 14 GLU QG 87 no 87.5 54.2 0.073 0.134 0.061 6 3 no 0.275 0 0
1 16 GLN QB 17 yes 100.0 90.4 1.594 1.762 0.169 21 13 no 0.242 0 0
1 16 GLN QG 31 yes 100.0 77.2 0.309 0.401 0.091 15 12 no 0.284 0 0
1 17 LYS QE 38 yes 87.5 35.3 0.451 1.278 0.827 14 10 yes 1.283 2 2
1 17 LYS QG 25 yes 100.0 98.0 0.547 0.558 0.011 19 14 no 0.105 0 0
1 18 ASN QB 63 no 75.0 6.7 0.003 0.038 0.035 10 3 no 0.250 0 0
1 19 GLU QB 69 no 62.5 72.0 0.197 0.273 0.076 9 3 no 0.204 0 0
1 19 GLU QG 98 no 62.5 62.7 0.035 0.056 0.021 3 1 no 0.311 0 0
1 21 LYS QB 27 yes 87.5 31.5 0.125 0.395 0.271 16 3 no 0.501 0 1
1 21 LYS QD 55 no 12.5 87.4 0.102 0.116 0.015 11 7 no 0.219 0 0
1 21 LYS QE 81 no 87.5 5.1 0.077 1.504 1.426 8 6 yes 2.784 2 2
1 24 PHE QB 34 yes 100.0 85.6 0.495 0.579 0.083 14 4 no 0.038 0 0
1 25 ASP QB 29 yes 100.0 66.5 2.943 4.424 1.481 15 6 yes 2.979 2 2
1 26 ILE QG 33 yes 100.0 88.0 2.042 2.321 0.279 14 3 no 0.848 0 3
1 27 PHE QB 11 no 100.0 99.1 0.088 0.089 0.001 23 8 no 0.507 0 1
1 28 VAL QG 1 no 100.0 99.0 14.843 14.989 0.146 41 16 no 0.554 0 2
1 29 LEU QB 53 yes 100.0 98.2 0.371 0.378 0.007 11 6 no 0.103 0 0
1 29 LEU QD 42 no 75.0 40.5 0.746 1.844 1.097 13 6 yes 1.101 2 4
1 30 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ASP QB 90 no 87.5 58.6 0.016 0.028 0.011 5 1 no 0.178 0 0
1 34 GLY QA 80 no 25.0 49.2 0.043 0.088 0.045 8 3 no 0.554 0 2
1 35 SER QB 20 yes 87.5 73.1 0.328 0.448 0.120 19 7 no 0.672 0 2
1 37 SER QB 40 yes 75.0 52.7 0.135 0.256 0.121 13 0 no 0.513 0 1
1 39 LYS QB 75 no 62.5 23.0 0.014 0.059 0.045 9 5 no 0.236 0 0
1 39 LYS QG 86 no 62.5 4.1 0.004 0.098 0.094 6 3 no 0.426 0 0
1 40 GLU QB 60 no 37.5 14.2 0.000 0.002 0.001 10 2 no 0.107 0 0
1 40 GLU QG 28 no 100.0 100.0 0.037 0.037 0.000 15 2 no 0.351 0 0
1 41 LEU QB 14 yes 87.5 71.0 0.182 0.256 0.074 22 9 no 0.274 0 0
1 41 LEU QD 7 no 100.0 79.0 14.552 18.427 3.875 29 17 yes 2.649 8 16
1 42 GLY QA 24 no 100.0 100.0 0.018 0.018 0.000 19 14 no 0.152 0 0
1 43 LYS QG 59 no 87.5 92.0 0.025 0.028 0.002 10 2 no 0.249 0 0
1 44 VAL QG 8 no 100.0 95.5 6.698 7.010 0.312 28 8 no 0.066 0 0
1 45 MET QG 12 yes 87.5 48.1 0.186 0.386 0.200 23 17 no 0.683 0 2
1 46 ARG QB 71 yes 100.0 100.0 0.649 0.649 0.000 9 4 no 0.000 0 0
1 46 ARG QD 39 no 50.0 64.5 0.193 0.300 0.106 14 11 no 0.335 0 0
1 46 ARG QG 30 no 87.5 41.9 0.071 0.169 0.098 15 10 no 0.648 0 1
1 47 MET QB 51 yes 100.0 99.5 0.457 0.459 0.002 11 5 no 0.063 0 0
1 47 MET QG 46 no 100.0 88.3 0.022 0.024 0.003 12 5 no 0.251 0 0
1 48 LEU QB 49 yes 100.0 96.7 0.507 0.524 0.017 11 4 no 0.156 0 0
1 48 LEU QD 70 no 100.0 99.9 3.739 3.741 0.002 9 4 no 0.115 0 0
1 49 GLY QA 89 no 87.5 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 50 GLN QB 48 yes 100.0 71.8 0.633 0.881 0.248 11 4 no 0.054 0 0
1 51 ASN QB 37 no 62.5 84.1 0.041 0.048 0.008 14 10 no 0.355 0 0
1 52 PRO QB 26 yes 100.0 70.8 0.217 0.306 0.089 17 11 no 0.236 0 0
1 52 PRO QD 2 no 62.5 5.8 0.037 0.641 0.603 41 25 yes 1.226 1 4
1 52 PRO QG 16 no 50.0 95.2 0.136 0.143 0.007 22 18 no 0.683 0 2
1 54 PRO QB 77 no 100.0 52.1 0.046 0.089 0.043 9 6 no 0.287 0 0
1 54 PRO QG 68 yes 100.0 65.5 0.151 0.231 0.080 9 3 no 0.287 0 0
1 55 GLU QB 74 no 37.5 28.1 0.176 0.628 0.452 9 5 yes 1.645 1 3
1 55 GLU QG 52 no 87.5 37.3 0.296 0.794 0.498 11 6 yes 1.204 1 2
1 56 GLU QB 76 yes 100.0 48.9 0.312 0.637 0.326 9 6 no 0.931 0 2
1 56 GLU QG 78 no 25.0 26.3 0.290 1.100 0.811 9 7 no 0.801 0 2
1 57 LEU QB 13 yes 87.5 61.5 0.297 0.483 0.186 22 7 no 0.633 0 2
1 57 LEU QD 3 no 100.0 96.7 12.583 13.008 0.425 39 25 no 0.856 0 4
1 58 GLN QG 79 no 100.0 100.0 0.003 0.003 0.000 8 3 no 0.116 0 0
1 59 GLU QB 97 yes 100.0 76.0 0.152 0.200 0.048 3 1 no 0.293 0 0
1 59 GLU QG 102 no 75.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 60 MET QB 88 no 37.5 1.1 0.031 2.950 2.919 6 4 yes 2.268 5 6
1 60 MET QG 65 no 25.0 1.8 0.006 0.334 0.328 10 5 no 0.853 0 2
1 62 ASP QB 84 no 100.0 100.0 0.011 0.011 0.000 6 2 no 0.293 0 0
1 63 GLU QB 85 yes 87.5 74.1 0.203 0.274 0.071 6 3 no 0.501 0 1
1 63 GLU QG 99 yes 75.0 46.2 0.252 0.545 0.293 3 2 yes 1.086 1 2
1 64 VAL QG 18 no 100.0 86.9 6.974 8.022 1.047 20 7 yes 1.311 2 3
1 65 ASP QB 62 yes 100.0 99.4 0.840 0.846 0.005 10 3 no 0.114 0 0
1 66 GLU QB 83 no 25.0 8.7 0.012 0.137 0.125 6 2 no 0.442 0 0
1 66 GLU QG 91 no 25.0 11.0 0.014 0.127 0.113 5 2 no 0.712 0 2
1 67 ASP QB 94 no 12.5 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 68 GLY QA 101 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 69 SER QB 96 no 87.5 71.8 0.018 0.025 0.007 3 0 no 0.362 0 0
1 70 GLY QA 66 no 100.0 97.7 0.019 0.019 0.000 9 1 no 0.338 0 0
1 72 VAL QG 4 no 100.0 96.3 27.610 28.658 1.048 32 12 no 0.680 0 1
1 73 ASP QB 47 yes 100.0 71.6 0.420 0.586 0.167 12 6 no 0.672 0 2
1 74 PHE QB 58 no 100.0 100.0 0.026 0.026 0.000 10 1 no 0.416 0 0
1 75 ASP QB 73 no 87.5 74.0 0.303 0.410 0.106 9 5 no 0.448 0 0
1 76 GLU QB 19 yes 100.0 71.9 0.953 1.325 0.372 20 10 no 0.499 0 0
1 76 GLU QG 54 yes 100.0 78.9 0.286 0.363 0.077 11 7 no 0.665 0 1
1 77 PHE QB 32 no 100.0 100.0 0.002 0.002 0.000 14 3 no 0.084 0 0
1 78 LEU QB 41 no 50.0 68.0 0.209 0.307 0.098 13 4 no 0.549 0 1
1 78 LEU QD 5 no 62.5 22.4 0.299 1.337 1.038 31 14 yes 1.374 1 3
1 79 VAL QG 6 no 100.0 86.4 5.224 6.043 0.820 31 18 no 0.851 0 4
1 80 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 MET QB 57 yes 100.0 83.0 1.610 1.939 0.329 10 1 yes 1.169 1 2
1 81 MET QG 67 no 12.5 32.5 0.048 0.148 0.100 9 3 no 0.361 0 0
1 82 VAL QG 9 yes 75.0 25.4 0.488 1.922 1.434 26 10 yes 1.285 2 14
1 83 ARG QB 23 yes 100.0 98.9 0.121 0.122 0.001 19 11 no 0.087 0 0
1 83 ARG QD 36 no 100.0 43.8 0.419 0.957 0.538 14 9 no 0.851 0 2
1 83 ARG QG 44 no 100.0 98.9 0.011 0.011 0.000 13 8 no 0.123 0 0
1 85 MET QB 93 no 100.0 97.7 0.015 0.015 0.000 5 3 no 0.137 0 0
1 85 MET QG 45 no 50.0 45.6 0.018 0.040 0.022 12 3 no 0.137 0 0
1 86 LYS QB 56 no 87.5 92.1 0.780 0.847 0.067 10 1 no 0.272 0 0
1 90 LYS QB 82 no 100.0 26.0 0.005 0.020 0.015 7 2 no 0.159 0 0
stop_
save_
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