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 |
|
|
496994 |
2xku   |
17166 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2xku
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 25.3
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 29.7
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 28.534
_Stereo_assign_list.Total_e_high_states 130.183
_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 ILE QG 15 no 100.0 62.3 0.148 0.238 0.090 12 8 no 0.492 0 0
1 4 VAL QG 26 no 100.0 97.9 0.850 0.869 0.019 8 3 no 0.334 0 0
1 11 GLU QG 58 yes 76.7 73.0 0.645 0.883 0.238 4 1 yes 1.143 1 12
1 12 ASN QB 48 no 66.7 9.5 0.027 0.288 0.260 6 6 no 0.704 0 9
1 12 ASN QD 89 no 96.7 95.5 0.088 0.093 0.004 1 0 no 0.426 0 0
1 13 GLY QA 61 no 100.0 59.1 0.156 0.264 0.108 4 3 no 0.427 0 0
1 14 LYS QB 41 yes 93.3 89.7 1.869 2.083 0.214 6 1 yes 1.561 2 6
1 14 LYS QD 55 no 3.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QE 91 no 36.7 0.9 0.006 0.664 0.658 1 1 yes 1.434 16 26
1 14 LYS QG 43 no 46.7 19.7 0.043 0.219 0.176 6 3 no 0.682 0 6
1 15 SER QB 57 no 100.0 78.6 0.099 0.126 0.027 4 1 no 0.516 0 2
1 16 ASN QD 67 no 46.7 26.6 0.017 0.065 0.048 3 0 no 0.723 0 1
1 17 PHE QB 40 no 43.3 25.8 0.048 0.186 0.138 7 7 no 0.519 0 3
1 18 LEU QD 11 no 100.0 68.7 1.499 2.182 0.683 12 3 no 0.328 0 0
1 20 CYS QB 64 no 73.3 5.3 0.017 0.325 0.308 4 4 yes 1.994 26 28
1 22 VAL QG 1 no 100.0 84.0 3.810 4.538 0.727 27 23 yes 0.791 0 24
1 25 PHE QB 88 yes 100.0 99.5 0.907 0.911 0.004 2 2 no 0.008 0 0
1 27 PRO QB 75 no 100.0 99.7 1.965 1.972 0.006 3 2 no 0.383 0 0
1 27 PRO QG 18 yes 100.0 79.3 2.701 3.408 0.707 10 6 no 0.383 0 0
1 28 SER QB 54 yes 80.0 83.2 1.734 2.084 0.350 4 0 yes 1.438 6 6
1 31 GLU QB 17 no 76.7 91.9 0.602 0.655 0.053 11 5 no 0.665 0 3
1 31 GLU QG 87 no 93.3 23.3 0.034 0.144 0.111 2 2 yes 1.211 1 4
1 32 VAL QG 21 no 100.0 99.8 8.192 8.211 0.019 9 6 no 0.120 0 0
1 33 ASP QB 14 yes 100.0 80.5 4.013 4.982 0.969 12 8 yes 0.972 0 43
1 34 LEU QB 4 yes 100.0 49.9 0.694 1.390 0.696 20 11 yes 0.847 0 30
1 34 LEU QD 8 no 100.0 94.7 13.001 13.727 0.726 15 11 no 0.514 0 2
1 35 LEU QB 13 no 100.0 20.0 0.421 2.104 1.683 12 7 yes 1.001 1 60
1 35 LEU QD 7 no 100.0 86.5 10.607 12.268 1.661 16 15 no 0.637 0 6
1 36 LYS QB 33 yes 100.0 46.8 1.139 2.436 1.297 7 5 no 0.373 0 0
1 36 LYS QD 39 yes 100.0 93.3 1.183 1.268 0.085 7 7 no 0.373 0 0
1 36 LYS QE 25 no 73.3 8.0 0.075 0.938 0.862 9 9 no 0.704 0 18
1 36 LYS QG 37 yes 100.0 89.1 1.265 1.421 0.156 7 6 no 0.637 0 6
1 37 ASN QB 74 no 53.3 22.4 0.155 0.694 0.539 3 2 no 0.400 0 0
1 37 ASN QD 78 yes 100.0 97.5 1.073 1.101 0.028 3 3 no 0.400 0 0
1 39 GLU QB 23 yes 93.3 79.4 0.763 0.960 0.198 9 8 no 0.696 0 9
1 40 ARG QB 86 no 100.0 16.7 0.002 0.011 0.009 2 2 no 0.209 0 0
1 40 ARG QD 42 no 73.3 73.4 0.696 0.948 0.252 6 3 yes 1.807 34 69
1 41 ILE QG 51 no 90.0 93.4 0.033 0.035 0.002 5 4 yes 0.833 0 30
1 42 GLU QB 12 no 90.0 48.6 0.919 1.890 0.971 12 7 no 0.932 0 9
1 42 GLU QG 66 yes 83.3 71.9 0.123 0.172 0.048 3 0 no 0.602 0 4
1 43 LYS QB 19 no 100.0 74.2 0.269 0.362 0.093 10 8 no 0.549 0 2
1 43 LYS QD 85 no 3.3 100.0 0.000 0.000 0.000 2 2 no 0.175 0 0
1 43 LYS QG 73 no 66.7 30.0 0.027 0.089 0.062 3 2 no 0.555 0 2
1 44 VAL QG 3 no 100.0 30.0 0.514 1.716 1.201 23 20 yes 1.165 7 30
1 45 GLU QG 82 no 40.0 12.6 0.011 0.088 0.077 2 1 yes 1.086 1 2
1 49 LEU QD 72 no 26.7 50.9 0.018 0.036 0.018 3 2 no 0.602 0 1
1 58 TYR QB 77 no 73.3 70.0 0.025 0.036 0.011 3 3 no 0.396 0 0
1 59 LEU QD 5 no 100.0 59.8 1.165 1.948 0.783 18 13 yes 0.731 0 16
1 60 LEU QB 32 no 100.0 82.1 1.318 1.605 0.288 7 4 yes 0.805 0 18
1 60 LEU QD 69 no 90.0 98.6 1.012 1.026 0.015 3 1 no 0.396 0 0
1 61 TYR QB 24 no 100.0 96.2 2.632 2.737 0.105 9 9 yes 0.959 0 26
1 64 GLU QB 31 no 56.7 48.6 0.109 0.224 0.115 7 3 no 0.549 0 2
1 65 PHE QB 16 yes 100.0 42.3 1.299 3.073 1.774 12 10 no 0.584 0 4
1 67 PRO QB 45 no 66.7 13.5 0.007 0.053 0.046 6 4 no 0.349 0 0
1 67 PRO QG 63 no 100.0 96.5 0.107 0.111 0.004 4 4 no 0.267 0 0
1 69 GLU QB 36 yes 80.0 61.6 1.206 1.959 0.752 7 6 yes 1.180 4 16
1 69 GLU QG 80 yes 76.7 35.0 0.167 0.476 0.309 2 0 yes 1.168 5 9
1 70 LYS QB 47 no 93.3 96.0 0.008 0.008 0.000 6 6 no 0.200 0 0
1 70 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 71 ASP QB 46 no 36.7 2.0 0.015 0.761 0.745 6 6 no 0.400 0 0
1 72 GLU QB 35 no 100.0 90.5 3.985 4.402 0.417 7 6 no 0.832 0 15
1 72 GLU QG 56 no 60.0 72.4 0.638 0.881 0.243 4 1 yes 1.361 18 18
1 73 TYR QB 53 yes 100.0 99.0 0.387 0.391 0.004 5 5 yes 1.994 26 26
1 75 CYS QB 9 no 80.0 48.8 2.072 4.242 2.170 15 13 no 0.972 0 19
1 76 ARG QB 20 yes 100.0 77.4 1.032 1.333 0.301 9 3 yes 0.652 0 31
1 76 ARG QG 81 no 100.0 14.7 0.089 0.603 0.515 2 1 yes 1.730 30 30
1 77 VAL QG 2 no 100.0 83.4 2.120 2.542 0.422 24 10 yes 1.318 2 10
1 78 ASN QB 28 yes 100.0 97.5 3.111 3.191 0.080 8 5 no 0.665 0 3
1 78 ASN QD 49 no 100.0 98.6 1.878 1.904 0.026 5 3 no 0.376 0 0
1 80 VAL QG 38 no 73.3 58.9 0.063 0.107 0.044 7 7 no 0.314 0 0
1 82 LEU QB 71 no 60.0 84.1 0.009 0.010 0.002 3 2 no 0.348 0 0
1 82 LEU QD 34 no 56.7 22.7 0.071 0.313 0.242 7 6 yes 0.986 0 25
1 84 GLN QB 65 no 50.0 84.5 0.039 0.046 0.007 3 0 no 0.322 0 0
1 84 GLN QE 79 no 60.0 74.6 0.116 0.155 0.039 2 0 no 0.792 0 9
1 85 PRO QB 44 no 100.0 94.3 2.469 2.618 0.149 6 4 no 0.281 0 0
1 85 PRO QD 68 no 100.0 83.3 0.342 0.410 0.069 3 1 no 0.349 0 0
1 85 PRO QG 22 no 100.0 90.8 0.598 0.659 0.061 9 7 no 0.665 0 3
1 86 LYS QB 27 no 40.0 85.9 0.082 0.096 0.013 8 5 no 0.200 0 0
1 86 LYS QG 6 no 66.7 39.4 0.177 0.449 0.272 16 10 yes 0.957 0 18
1 87 ILE QG 50 no 100.0 94.5 0.074 0.079 0.004 5 4 no 0.366 0 0
1 88 VAL QG 10 no 100.0 89.2 4.924 5.519 0.595 13 12 no 0.329 0 0
1 89 LYS QB 60 no 96.7 85.7 0.010 0.012 0.002 4 3 no 0.093 0 0
1 89 LYS QE 84 no 73.3 81.5 0.236 0.290 0.054 2 2 no 0.919 0 2
1 89 LYS QG 30 yes 100.0 99.4 2.303 2.317 0.014 7 2 no 0.173 0 0
1 90 TRP QB 62 no 83.3 61.2 0.011 0.018 0.007 4 4 no 0.345 0 0
1 91 ASP QB 59 no 33.3 9.5 0.013 0.135 0.122 4 3 no 0.751 0 5
1 92 ARG QB 76 yes 100.0 99.6 0.478 0.480 0.002 3 3 no 0.102 0 0
1 92 ARG QD 83 no 63.3 80.2 0.529 0.660 0.131 2 2 yes 1.304 11 18
1 93 ASP QB 29 yes 80.0 68.4 1.515 2.216 0.701 8 8 no 0.832 0 11
1 94 MET QB 52 yes 100.0 70.6 0.690 0.978 0.288 5 5 no 0.919 0 11
1 94 MET QG 70 no 86.7 84.9 0.057 0.067 0.010 3 2 no 0.623 0 2
stop_
save_
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