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 |
|
|
400117 |
1ujy   |
11356 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ujy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 31.5
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 44.664
_Stereo_assign_list.Total_e_high_states 188.128
_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 9 HIS QB 69 no 95.0 62.2 0.006 0.010 0.004 2 0 no 0.269 0 0
1 10 GLN QB 61 no 65.0 7.7 0.013 0.173 0.160 5 0 no 0.673 0 5
1 11 LEU QB 18 yes 100.0 100.0 0.502 0.502 0.000 15 8 no 0.000 0 0
1 11 LEU QD 5 no 100.0 99.6 15.255 15.315 0.061 28 12 no 0.553 0 1
1 12 ILE QG 29 no 100.0 98.7 1.217 1.233 0.017 11 0 no 0.505 0 1
1 13 VAL QG 2 no 100.0 100.0 23.170 23.171 0.000 34 8 no 0.302 0 0
1 14 LYS QB 33 yes 100.0 100.0 0.150 0.150 0.000 10 1 no 0.028 0 0
1 14 LYS QD 14 no 95.0 42.1 0.858 2.039 1.181 16 4 yes 1.242 1 2
1 16 ARG QB 32 no 80.0 87.2 0.717 0.822 0.105 11 3 no 0.636 0 6
1 16 ARG QD 46 no 100.0 11.7 0.012 0.106 0.094 7 2 no 0.636 0 6
1 16 ARG QG 50 no 60.0 3.2 0.004 0.137 0.133 6 0 no 0.562 0 4
1 17 PHE QB 60 no 85.0 20.3 0.012 0.058 0.046 5 0 no 0.658 0 1
1 19 PHE QB 31 no 100.0 67.8 0.825 1.216 0.391 11 3 no 0.010 0 0
1 20 LYS QB 45 no 90.0 93.6 0.002 0.002 0.000 7 0 no 0.103 0 0
1 21 GLN QB 11 yes 100.0 92.7 5.146 5.549 0.404 18 6 yes 0.756 0 17
1 21 GLN QE 27 no 100.0 99.9 3.499 3.501 0.002 12 7 no 0.045 0 0
1 21 GLN QG 30 yes 100.0 99.9 0.204 0.204 0.000 11 2 no 0.048 0 0
1 23 ASN QB 47 no 95.0 95.6 0.920 0.963 0.043 7 3 no 0.389 0 0
1 23 ASN QD 70 no 100.0 100.0 0.042 0.042 0.000 2 2 no 0.389 0 0
1 24 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QB 20 yes 100.0 99.9 2.411 2.413 0.002 14 5 no 0.125 0 0
1 27 LEU QB 15 no 10.0 72.0 0.002 0.002 0.001 16 8 no 0.079 0 0
1 27 LEU QD 3 no 55.0 17.7 1.000 5.643 4.643 34 15 yes 2.120 36 64
1 28 SER QB 40 no 70.0 65.1 0.968 1.488 0.520 9 1 no 0.772 0 6
1 29 VAL QG 7 no 75.0 63.7 4.437 6.969 2.532 26 9 yes 1.695 19 47
1 30 CYS QB 43 yes 95.0 87.3 0.134 0.154 0.020 8 2 no 0.565 0 1
1 31 LYS QB 34 yes 100.0 95.8 4.466 4.664 0.197 10 2 no 0.723 0 8
1 32 GLY QA 35 yes 100.0 100.0 1.675 1.676 0.000 10 3 no 0.062 0 0
1 33 ASP QB 9 no 100.0 84.4 0.596 0.706 0.110 20 8 no 0.075 0 0
1 35 ILE QG 16 no 65.0 77.7 1.430 1.840 0.410 16 10 no 0.256 0 0
1 36 TYR QB 26 no 100.0 98.3 0.314 0.319 0.005 12 0 no 0.082 0 0
1 37 VAL QG 1 yes 100.0 99.8 21.159 21.195 0.036 46 17 no 0.211 0 0
1 39 ARG QB 10 yes 100.0 91.6 0.553 0.603 0.050 19 9 no 0.732 0 2
1 39 ARG QD 17 yes 100.0 99.8 0.435 0.436 0.001 15 8 no 0.062 0 0
1 39 ARG QG 42 no 90.0 74.9 2.876 3.837 0.962 9 3 yes 1.056 1 5
1 40 VAL QG 6 no 100.0 45.2 2.500 5.537 3.037 26 8 yes 0.858 0 20
1 41 GLU QB 53 yes 100.0 84.8 3.318 3.915 0.597 6 1 no 0.054 0 0
1 41 GLU QG 21 no 40.0 70.2 0.046 0.066 0.020 14 6 no 0.732 0 3
1 42 GLU QB 59 no 85.0 92.9 0.005 0.005 0.000 5 0 no 0.104 0 0
1 43 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 GLY QA 58 no 100.0 100.0 1.420 1.420 0.000 5 0 no 0.014 0 0
1 45 TRP QB 39 no 100.0 97.7 0.300 0.307 0.007 9 1 no 0.113 0 0
1 46 TRP QB 24 yes 100.0 100.0 0.906 0.906 0.000 13 5 no 0.026 0 0
1 47 GLU QB 37 no 90.0 34.1 0.386 1.134 0.748 10 6 yes 1.668 2 16
1 47 GLU QG 28 yes 100.0 73.8 2.571 3.486 0.914 11 0 yes 1.998 8 8
1 48 GLY QA 13 no 100.0 100.0 0.276 0.276 0.000 16 4 no 0.031 0 0
1 50 LEU QB 12 no 100.0 99.6 2.822 2.833 0.011 17 9 no 0.256 0 0
1 50 LEU QD 4 yes 100.0 99.2 12.347 12.445 0.098 29 14 no 0.388 0 0
1 51 ASN QB 36 yes 85.0 78.2 0.222 0.283 0.062 10 5 no 0.444 0 0
1 51 ASN QD 38 no 100.0 96.3 0.226 0.234 0.009 10 7 no 0.255 0 0
1 52 GLY QA 71 no 100.0 100.0 0.540 0.540 0.000 1 0 no 0.000 0 0
1 53 ARG QD 44 no 65.0 9.9 0.016 0.157 0.142 8 3 no 0.695 0 1
1 53 ARG QG 57 no 95.0 87.8 0.212 0.241 0.029 5 0 no 0.497 0 0
1 55 GLY QA 23 no 75.0 21.6 0.539 2.497 1.958 13 5 no 0.000 0 0
1 56 TRP QB 19 yes 100.0 89.3 5.662 6.337 0.675 14 1 no 0.436 0 0
1 57 PHE QB 48 no 60.0 24.3 0.410 1.689 1.279 7 7 no 0.076 0 0
1 58 PRO QB 68 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.205 0 0
1 59 SER QB 49 yes 85.0 26.3 0.108 0.409 0.301 6 0 no 0.813 0 6
1 60 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 61 TYR QB 52 yes 80.0 58.4 1.844 3.155 1.311 6 1 yes 1.137 3 16
1 62 VAL QG 8 yes 80.0 67.6 3.630 5.372 1.743 22 2 yes 2.204 15 28
1 63 ARG QB 66 no 80.0 100.0 0.009 0.009 0.000 3 1 no 0.000 0 0
1 63 ARG QG 65 no 45.0 73.1 0.017 0.024 0.006 3 1 no 0.357 0 0
1 64 GLU QG 22 yes 95.0 38.4 1.686 4.392 2.706 13 5 yes 2.789 20 20
1 65 ILE QG 25 no 20.0 78.7 0.092 0.117 0.025 12 0 no 0.238 0 0
1 66 LYS QB 41 no 20.0 18.1 0.677 3.739 3.063 9 2 yes 1.836 8 14
1 66 LYS QE 73 no 60.0 60.4 0.337 0.558 0.221 1 1 no 0.683 0 5
1 66 LYS QG 62 no 60.0 8.7 0.226 2.608 2.382 5 1 yes 1.567 14 20
1 67 SER QB 64 no 5.0 94.1 0.000 0.000 0.000 3 0 no 0.001 0 0
1 68 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 55 yes 95.0 50.4 4.645 9.216 4.571 6 2 yes 2.585 15 21
1 70 ARG QB 51 yes 95.0 89.6 0.138 0.154 0.016 6 1 no 0.465 0 0
1 70 ARG QG 54 no 50.0 4.6 0.320 6.926 6.606 6 2 yes 3.327 20 25
stop_
save_
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