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 |
|
|
446284 |
2klu   |
16853 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2klu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 13.5
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 41.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 405.304
_Stereo_assign_list.Total_e_high_states 601.148
_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 2 PRO QB 58 yes 100.0 37.2 4.266 11.465 7.199 3 0 yes 2.841 20 20
1 2 PRO QG 68 no 100.0 100.0 0.402 0.402 0.000 2 0 no 0.000 0 0
1 3 LEU QB 19 no 100.0 23.2 0.818 3.531 2.713 9 4 yes 2.316 18 18
1 3 LEU QD 44 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.020 0 0
1 4 VAL QG 33 no 45.0 85.2 2.423 2.844 0.421 7 4 yes 1.307 10 26
1 5 PRO QB 57 no 100.0 29.3 3.771 12.891 9.120 3 0 yes 3.994 20 20
1 5 PRO QD 40 no 100.0 79.4 0.067 0.084 0.017 6 2 no 0.106 0 0
1 5 PRO QG 95 no 100.0 100.0 0.080 0.080 0.000 1 0 no 0.366 0 0
1 6 ARG QB 43 no 90.0 95.8 0.064 0.067 0.003 5 1 no 0.425 0 0
1 6 ARG QD 94 no 30.0 48.9 0.012 0.024 0.012 1 0 no 0.352 0 0
1 6 ARG QG 62 no 55.0 33.6 0.076 0.226 0.150 3 1 no 0.781 0 7
1 7 GLY QA 93 no 50.0 1.7 0.563 32.648 32.085 1 0 yes 6.989 20 20
1 8 SER QB 56 no 65.0 10.5 1.561 14.906 13.345 3 0 yes 4.702 20 20
1 9 MET QB 38 no 100.0 99.0 0.313 0.316 0.003 6 1 no 0.233 0 0
1 9 MET QG 32 no 65.0 25.7 0.279 1.085 0.806 7 2 yes 1.335 5 18
1 11 LEU QB 11 no 100.0 99.2 0.408 0.411 0.003 10 4 no 0.186 0 0
1 11 LEU QD 18 no 95.0 95.3 0.018 0.019 0.001 9 4 no 0.133 0 0
1 12 ILE QG 50 no 100.0 100.0 0.757 0.757 0.000 4 0 no 0.000 0 0
1 13 VAL QG 23 no 100.0 96.5 13.864 14.372 0.508 8 1 yes 1.419 5 7
1 14 LEU QB 24 no 100.0 99.3 1.163 1.172 0.009 8 2 no 0.246 0 0
1 14 LEU QD 13 no 55.0 20.6 1.178 5.706 4.528 9 1 yes 2.578 38 44
1 15 GLY QA 61 no 100.0 99.6 0.018 0.018 0.000 3 1 no 0.246 0 0
1 16 GLY QA 78 yes 90.0 97.2 1.302 1.339 0.038 2 1 no 0.623 0 2
1 17 VAL QG 4 yes 100.0 100.0 8.050 8.050 0.000 13 5 no 0.623 0 2
1 19 GLY QA 27 yes 100.0 34.2 14.281 41.719 27.438 8 6 yes 4.649 40 40
1 20 LEU QB 3 no 80.0 34.9 0.041 0.117 0.076 14 7 no 0.840 0 3
1 20 LEU QD 17 no 60.0 39.3 0.157 0.400 0.243 9 4 no 0.862 0 11
1 21 LEU QB 10 no 100.0 99.9 0.260 0.260 0.000 10 3 no 0.032 0 0
1 21 LEU QD 7 no 100.0 100.0 9.587 9.587 0.000 12 4 no 0.006 0 0
1 22 LEU QB 5 no 100.0 15.4 3.496 22.775 19.279 13 9 yes 2.749 20 20
1 22 LEU QD 20 no 95.0 89.7 6.289 7.011 0.722 9 6 yes 2.002 2 2
1 23 PHE QB 6 no 100.0 54.1 22.243 41.096 18.853 12 1 yes 3.220 60 60
1 23 PHE QD 92 no 15.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 23 PHE QE 104 no 95.0 14.4 0.012 0.084 0.072 1 1 no 0.058 0 0
1 24 ILE QG 55 no 95.0 99.9 0.074 0.074 0.000 3 0 no 0.398 0 0
1 25 GLY QA 29 yes 100.0 100.0 1.303 1.303 0.000 7 1 no 0.067 0 0
1 26 LEU QB 8 yes 100.0 93.2 5.045 5.411 0.366 12 6 yes 1.336 1 10
1 26 LEU QD 2 no 100.0 100.0 10.743 10.748 0.004 19 11 no 0.234 0 0
1 27 GLY QA 77 no 100.0 100.0 0.084 0.084 0.000 2 1 no 0.003 0 0
1 28 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 14 no 100.0 62.7 9.610 15.319 5.709 9 3 yes 2.804 20 20
1 29 PHE QD 76 no 75.0 16.9 0.027 0.161 0.134 2 1 no 0.000 0 0
1 29 PHE QE 103 no 15.0 56.2 0.254 0.452 0.198 1 1 no 0.704 0 1
1 30 PHE QB 54 no 10.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 30 PHE QD 52 yes 100.0 97.7 8.141 8.334 0.192 4 3 no 0.000 0 0
1 30 PHE QE 64 no 90.0 12.4 0.046 0.367 0.321 3 3 yes 1.023 1 4
1 31 SER QB 91 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 VAL QG 21 yes 95.0 95.4 0.792 0.829 0.038 8 0 no 0.830 0 1
1 33 ARG QB 22 yes 85.0 28.1 10.480 37.339 26.859 8 1 yes 4.833 50 54
1 33 ARG QD 45 no 60.0 16.9 1.449 8.568 7.120 5 4 yes 1.523 4 10
1 33 ARG QG 49 no 65.0 51.3 0.291 0.567 0.276 4 0 yes 1.396 4 10
1 34 SER QB 90 no 95.0 49.1 0.005 0.010 0.005 1 0 no 0.315 0 0
1 35 ARG QB 89 no 90.0 82.4 0.730 0.887 0.156 1 0 yes 1.265 2 2
1 37 ARG QB 75 no 80.0 73.7 0.274 0.371 0.097 2 1 no 0.275 0 0
1 37 ARG QD 102 no 25.0 17.7 0.119 0.675 0.555 1 1 no 0.338 0 0
1 37 ARG QG 16 no 50.0 49.0 0.646 1.319 0.673 9 4 yes 1.390 7 9
1 39 ARG QB 51 no 65.0 6.8 0.829 12.174 11.345 4 1 yes 4.577 25 28
1 40 GLN QB 37 no 50.0 1.2 0.232 18.639 18.407 6 0 yes 4.670 20 21
1 40 GLN QG 74 no 35.0 25.2 0.172 0.684 0.512 2 1 yes 1.246 4 8
1 42 GLU QB 9 no 65.0 4.7 0.500 10.638 10.138 11 3 yes 4.326 28 29
1 42 GLU QG 1 no 70.0 26.1 0.417 1.599 1.182 19 7 yes 1.646 10 16
1 43 ARG QB 48 no 55.0 9.9 1.400 14.075 12.675 4 0 yes 4.679 20 20
1 44 MET QB 36 yes 75.0 23.7 3.002 12.663 9.662 6 0 yes 4.125 21 31
1 44 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 SER QB 47 no 10.0 84.8 0.001 0.001 0.000 4 0 no 0.029 0 0
1 46 GLN QB 28 no 65.0 14.9 10.164 68.207 58.044 7 0 yes 9.392 30 30
1 46 GLN QG 35 no 60.0 28.1 0.215 0.766 0.551 6 0 yes 1.528 7 10
1 47 ILE QG 53 no 80.0 74.4 1.098 1.475 0.377 3 0 yes 1.333 4 5
1 48 LYS QB 12 yes 100.0 26.5 3.083 11.637 8.555 9 1 yes 3.855 39 39
1 48 LYS QD 31 no 55.0 82.8 0.971 1.172 0.202 7 2 yes 1.611 14 17
1 48 LYS QE 63 no 25.0 3.4 0.001 0.039 0.037 3 2 no 0.462 0 0
1 48 LYS QG 15 yes 95.0 97.2 1.748 1.798 0.050 9 4 no 0.462 0 0
1 49 ARG QB 42 no 100.0 1.4 0.267 19.675 19.408 5 0 yes 4.004 40 40
1 49 ARG QD 73 no 80.0 93.5 1.427 1.526 0.099 2 1 no 0.952 0 2
1 49 ARG QG 46 no 85.0 12.5 0.004 0.034 0.030 4 0 no 0.463 0 0
1 50 LEU QB 26 no 100.0 100.0 0.048 0.048 0.000 8 3 no 0.488 0 0
1 50 LEU QD 25 no 65.0 84.9 1.931 2.275 0.344 8 3 no 0.942 0 10
1 51 LEU QB 30 no 100.0 100.0 1.953 1.953 0.000 7 2 no 0.033 0 0
1 51 LEU QD 39 no 100.0 100.0 2.216 2.216 0.000 6 2 no 0.027 0 0
1 52 SER QB 34 no 60.0 13.0 2.351 18.039 15.688 6 0 yes 4.507 20 27
1 53 GLU QB 41 no 60.0 0.1 0.021 26.848 26.827 5 0 yes 4.693 40 44
1 53 GLU QG 87 no 30.0 20.2 0.006 0.030 0.024 1 0 no 0.397 0 0
1 54 LYS QB 86 no 60.0 71.6 0.097 0.136 0.039 1 0 no 0.645 0 1
1 54 LYS QG 85 yes 80.0 99.3 0.214 0.215 0.001 1 0 no 0.128 0 0
1 55 LYS QB 72 no 55.0 16.9 2.434 14.399 11.965 2 1 yes 4.387 20 20
1 55 LYS QD 84 no 60.0 64.5 0.323 0.501 0.178 1 0 yes 1.371 2 2
1 55 LYS QE 71 no 45.0 16.3 0.020 0.125 0.105 2 1 no 0.932 0 3
1 55 LYS QG 66 no 40.0 89.6 0.073 0.082 0.009 2 0 no 0.413 0 0
1 58 GLN QB 101 no 95.0 93.1 0.080 0.086 0.006 1 1 no 0.345 0 0
1 58 GLN QG 70 no 95.0 93.1 0.080 0.086 0.006 2 1 no 0.345 0 0
1 60 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 ARG QB 65 no 70.0 14.9 2.412 16.146 13.734 2 0 yes 4.647 20 20
1 63 PHE QD 82 no 55.0 99.4 0.140 0.140 0.001 1 0 no 0.111 0 0
1 64 GLN QB 79 no 70.0 57.5 1.568 2.726 1.158 2 2 yes 3.033 13 15
1 64 GLN QG 69 no 90.0 83.1 0.049 0.059 0.010 2 1 no 0.326 0 0
1 65 LYS QB 100 no 40.0 63.6 0.276 0.434 0.158 1 1 no 0.479 0 0
1 65 LYS QD 99 no 55.0 59.0 0.227 0.385 0.158 1 1 yes 1.261 1 2
1 65 LYS QE 98 no 60.0 23.0 0.798 3.471 2.672 1 1 yes 1.438 5 7
1 65 LYS QG 81 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.245 0 0
1 67 HIS QB 80 no 70.0 47.1 0.004 0.008 0.004 1 0 no 0.166 0 0
1 68 SER QB 97 no 40.0 39.3 0.068 0.173 0.105 1 1 no 0.819 0 5
1 69 PRO QD 60 yes 100.0 72.8 0.282 0.387 0.105 3 1 no 0.819 0 5
1 69 PRO QG 59 no 100.0 95.0 3.662 3.853 0.191 3 1 yes 1.085 2 4
1 70 ILE QG 96 no 80.0 84.4 1.033 1.225 0.191 1 1 no 0.966 0 4
stop_
save_
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