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 |
|
|
399715 |
1ue9   |
10063 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ue9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 33.7
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 8.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.376
_Stereo_assign_list.Total_e_high_states 292.202
_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 8 GLU QB 48 yes 100.0 100.0 0.321 0.321 0.000 12 4 no 0.008 0 0
1 8 GLU QG 62 yes 85.0 77.1 0.553 0.718 0.164 8 3 yes 1.046 2 3
1 9 ILE QG 54 yes 100.0 99.2 0.785 0.792 0.006 10 0 no 0.086 0 0
1 11 GLN QB 55 yes 100.0 100.0 0.352 0.352 0.000 10 5 no 0.000 0 0
1 11 GLN QE 60 no 100.0 67.8 1.577 2.327 0.751 9 8 no 0.000 0 0
1 12 VAL QG 1 yes 100.0 98.6 38.830 39.366 0.537 55 20 no 0.047 0 0
1 14 SER QB 51 no 100.0 99.9 1.920 1.921 0.001 11 1 no 0.066 0 0
1 16 TYR QB 20 yes 100.0 100.0 2.285 2.286 0.001 20 10 no 0.055 0 0
1 17 VAL QG 46 no 70.0 55.7 4.549 8.163 3.613 12 1 yes 2.141 29 45
1 19 SER QB 72 no 15.0 54.2 0.003 0.006 0.003 6 2 no 0.142 0 0
1 21 SER QB 74 no 40.0 99.5 0.014 0.014 0.000 5 0 no 0.038 0 0
1 22 GLU QB 71 no 60.0 63.9 0.060 0.094 0.034 6 0 no 0.439 0 0
1 22 GLU QG 70 no 30.0 28.3 0.001 0.005 0.003 6 0 no 0.129 0 0
1 23 GLN QB 16 yes 100.0 100.0 0.713 0.713 0.000 21 4 no 0.041 0 0
1 23 GLN QE 40 no 90.0 99.9 0.146 0.146 0.000 14 6 no 0.056 0 0
1 24 LEU QB 11 no 100.0 14.0 0.372 2.665 2.292 24 12 no 0.055 0 0
1 24 LEU QD 2 no 100.0 94.0 13.376 14.234 0.858 50 25 no 0.751 0 15
1 25 SER QB 65 no 45.0 12.4 0.111 0.888 0.778 7 2 no 0.905 0 14
1 26 LEU QB 8 no 100.0 68.9 2.796 4.056 1.260 25 15 no 0.070 0 0
1 26 LEU QD 4 no 100.0 100.0 17.579 17.579 0.000 41 20 no 0.042 0 0
1 28 PRO QB 66 no 100.0 99.9 1.564 1.565 0.001 7 3 no 0.091 0 0
1 28 PRO QD 32 no 100.0 100.0 2.098 2.099 0.001 17 2 no 0.053 0 0
1 28 PRO QG 58 no 100.0 99.9 2.409 2.411 0.002 9 2 no 0.093 0 0
1 29 GLY QA 63 yes 100.0 99.5 4.501 4.522 0.021 8 4 no 0.142 0 0
1 30 GLN QB 31 no 100.0 94.7 1.601 1.691 0.090 18 9 no 0.061 0 0
1 30 GLN QE 37 no 100.0 100.0 0.148 0.148 0.000 15 8 no 0.009 0 0
1 30 GLN QG 39 yes 100.0 98.7 1.982 2.008 0.027 14 4 no 0.060 0 0
1 31 LEU QB 43 no 100.0 100.0 0.873 0.873 0.000 14 7 no 0.008 0 0
1 31 LEU QD 28 no 95.0 100.0 18.591 18.595 0.004 18 6 no 0.685 0 1
1 33 LEU QB 24 no 100.0 99.6 1.472 1.478 0.006 19 9 no 0.041 0 0
1 33 LEU QD 19 no 50.0 27.6 1.801 6.518 4.717 20 8 yes 1.961 33 60
1 34 ILE QG 26 no 100.0 100.0 4.252 4.252 0.000 18 4 no 0.049 0 0
1 35 LEU QB 59 yes 100.0 100.0 0.398 0.398 0.000 9 5 no 0.000 0 0
1 35 LEU QD 6 no 100.0 99.4 22.481 22.614 0.134 30 17 no 0.140 0 0
1 36 LYS QB 23 yes 95.0 98.2 1.378 1.403 0.026 19 5 no 0.681 0 1
1 36 LYS QG 50 no 70.0 50.3 0.019 0.037 0.019 11 1 no 0.330 0 0
1 37 LYS QB 35 no 100.0 89.9 1.177 1.310 0.133 15 4 no 0.156 0 0
1 37 LYS QE 45 yes 95.0 98.0 2.393 2.441 0.048 13 8 no 0.739 0 2
1 37 LYS QG 22 yes 100.0 99.1 1.081 1.090 0.010 19 4 no 0.106 0 0
1 38 ASN QB 33 no 45.0 2.3 0.002 0.097 0.095 16 2 no 0.492 0 0
1 38 ASN QD 52 no 100.0 100.0 1.093 1.093 0.000 11 4 no 0.030 0 0
1 40 SER QB 57 yes 100.0 100.0 0.233 0.233 0.000 9 0 no 0.000 0 0
1 41 GLY QA 69 yes 100.0 100.0 1.253 1.253 0.000 6 0 no 0.006 0 0
1 42 TRP QB 44 yes 100.0 100.0 2.285 2.285 0.000 13 2 no 0.021 0 0
1 43 TRP QB 12 yes 100.0 100.0 2.840 2.841 0.001 23 3 no 0.053 0 0
1 44 GLN QB 13 yes 100.0 99.9 1.421 1.422 0.001 23 4 no 0.107 0 0
1 44 GLN QE 42 yes 95.0 86.7 0.143 0.165 0.022 14 7 no 0.390 0 0
1 44 GLN QG 15 no 100.0 95.4 1.906 1.998 0.092 22 6 no 0.681 0 1
1 45 GLY QA 5 no 100.0 99.9 3.868 3.873 0.005 31 8 no 0.118 0 0
1 46 GLU QB 14 yes 100.0 35.2 1.653 4.695 3.043 23 12 yes 2.312 18 21
1 46 GLU QG 21 no 95.0 72.8 0.991 1.361 0.370 20 11 yes 1.082 1 10
1 47 LEU QB 30 yes 100.0 98.4 0.580 0.589 0.009 18 7 no 0.051 0 0
1 47 LEU QD 7 no 80.0 87.3 14.548 16.663 2.114 28 14 yes 2.128 10 34
1 48 GLN QB 41 yes 95.0 61.7 0.547 0.886 0.339 14 7 no 0.685 0 1
1 48 GLN QE 25 no 50.0 48.1 0.270 0.562 0.292 19 12 no 0.834 0 7
1 51 GLY QA 73 no 85.0 99.9 0.053 0.053 0.000 5 0 no 0.023 0 0
1 52 LYS QB 79 no 60.0 64.8 0.032 0.049 0.017 3 0 no 0.587 0 1
1 53 LYS QG 77 no 45.0 20.8 0.019 0.093 0.073 4 0 no 0.673 0 3
1 54 ARG QD 61 no 40.0 96.1 0.011 0.011 0.000 8 2 no 0.075 0 0
1 54 ARG QG 76 no 90.0 7.6 0.000 0.005 0.004 4 0 no 0.302 0 0
1 55 GLN QB 36 yes 100.0 99.3 0.344 0.347 0.002 15 8 no 0.137 0 0
1 55 GLN QE 82 no 40.0 13.3 0.046 0.345 0.299 2 2 no 0.000 0 0
1 55 GLN QG 53 no 30.0 52.5 0.315 0.599 0.284 11 5 no 0.624 0 7
1 56 LYS QE 64 no 80.0 69.3 0.015 0.022 0.007 8 6 no 0.390 0 0
1 56 LYS QG 49 no 30.0 63.2 0.029 0.045 0.017 12 8 no 0.662 0 1
1 57 GLY QA 10 no 100.0 99.3 5.563 5.600 0.037 24 11 no 0.065 0 0
1 58 TRP QB 38 yes 100.0 100.0 1.040 1.041 0.000 14 0 no 0.035 0 0
1 59 PHE QB 18 yes 100.0 100.0 5.505 5.507 0.002 21 14 no 0.070 0 0
1 60 PRO QB 56 no 100.0 99.9 3.281 3.283 0.002 9 0 no 0.067 0 0
1 60 PRO QD 27 yes 100.0 99.9 1.428 1.429 0.001 18 6 no 0.061 0 0
1 60 PRO QG 34 no 100.0 99.2 4.917 4.956 0.039 15 2 no 0.215 0 0
1 62 SER QB 68 no 85.0 42.2 0.013 0.030 0.017 6 0 no 0.257 0 0
1 63 HIS QB 17 yes 100.0 99.7 3.704 3.716 0.012 21 13 no 0.032 0 0
1 64 VAL QG 3 no 100.0 100.0 29.157 29.157 0.000 41 7 no 0.049 0 0
1 65 LYS QD 81 no 75.0 24.9 0.028 0.114 0.086 3 1 no 0.311 0 0
1 66 LEU QB 47 no 100.0 100.0 1.493 1.494 0.000 12 3 no 0.031 0 0
1 66 LEU QD 9 no 100.0 99.6 12.169 12.215 0.046 24 8 no 0.399 0 0
1 67 LEU QB 75 yes 100.0 94.3 0.196 0.208 0.012 5 2 no 0.147 0 0
1 67 LEU QD 29 no 95.0 95.0 9.262 9.753 0.492 18 7 yes 1.680 4 6
1 69 PRO QB 83 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
1 72 GLU QB 80 no 100.0 98.7 0.004 0.004 0.000 3 1 no 0.174 0 0
1 72 GLU QG 78 no 25.0 78.6 0.007 0.009 0.002 4 1 no 0.105 0 0
1 73 ARG QB 67 no 95.0 68.5 0.001 0.001 0.000 6 0 no 0.104 0 0
stop_
save_
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