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 |
|
|
600962 |
2n52   |
25691 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n52
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 17.5
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 69.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 455.637
_Stereo_assign_list.Total_e_high_states 625.679
_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 5 GLY QA 61 no 60.0 8.5 0.628 7.376 6.748 2 0 yes 2.944 20 20
1 6 GLY QA 33 no 65.0 7.5 1.226 16.253 15.027 4 0 yes 3.534 40 49
1 7 GLN QB 60 no 85.0 80.9 0.499 0.617 0.118 2 0 no 0.925 0 3
1 7 GLN QG 59 no 95.0 41.8 5.007 11.969 6.962 2 0 yes 3.651 20 21
1 8 VAL QG 46 no 70.0 9.7 1.168 12.032 10.864 3 0 yes 3.901 25 26
1 9 ASP QB 32 no 55.0 8.5 0.002 0.020 0.019 4 0 no 0.260 0 0
1 10 CYS QB 15 yes 80.0 34.3 0.276 0.803 0.528 5 0 yes 1.313 4 12
1 11 GLY QA 9 no 50.0 12.1 0.018 0.144 0.127 6 0 no 0.476 0 0
1 12 GLU QB 45 no 90.0 46.5 6.434 13.838 7.404 3 0 yes 3.830 20 29
1 13 PHE QB 31 no 65.0 19.6 0.109 0.555 0.446 4 0 no 0.984 0 13
1 14 GLN QB 44 no 85.0 36.1 4.614 12.767 8.153 3 0 yes 3.645 37 37
1 14 GLN QG 43 no 65.0 25.9 2.530 9.774 7.244 3 0 yes 3.674 23 33
1 15 ASP QB 2 yes 75.0 13.7 1.346 9.851 8.504 11 4 yes 2.718 28 76
1 17 LYS QB 30 yes 100.0 10.5 2.953 28.093 25.140 4 0 yes 4.589 54 54
1 17 LYS QG 42 yes 75.0 23.5 4.549 19.371 14.822 3 0 yes 4.830 22 43
1 18 VAL QG 10 no 100.0 96.7 25.022 25.870 0.848 6 4 no 0.000 0 0
1 19 TYR QB 29 no 75.0 20.2 0.150 0.740 0.591 4 0 yes 0.818 0 17
1 20 CYS QB 14 no 100.0 98.7 2.012 2.038 0.026 5 0 no 0.512 0 1
1 22 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ARG QG 28 no 85.0 13.5 2.940 21.709 18.770 4 0 yes 4.620 45 54
1 23 GLU QB 27 no 55.0 6.0 1.166 19.447 18.281 4 0 yes 5.644 20 20
1 23 GLU QG 58 no 15.0 100.0 0.023 0.023 0.000 2 0 no 0.008 0 0
1 24 SER QB 26 no 90.0 25.1 6.734 26.791 20.057 4 0 yes 4.242 40 55
1 25 ASN QB 41 no 55.0 7.5 1.137 15.267 14.130 3 0 yes 4.717 26 28
1 27 HIS QB 5 no 90.0 51.5 0.898 1.744 0.846 8 4 yes 0.767 0 28
1 28 CYS QB 13 no 100.0 81.3 1.623 1.997 0.374 5 0 yes 0.733 0 20
1 29 GLY QA 57 no 100.0 35.5 2.894 8.146 5.253 2 0 yes 2.324 20 20
1 31 ASP QB 25 no 90.0 46.8 0.010 0.021 0.011 4 0 no 0.467 0 0
1 32 GLY QA 24 no 100.0 47.1 0.105 0.222 0.117 4 0 no 0.324 0 0
1 33 GLN QB 23 no 90.0 58.0 0.350 0.603 0.253 4 0 yes 0.560 0 10
1 33 GLN QG 56 no 100.0 100.0 2.455 2.455 0.000 2 0 no 0.008 0 0
1 35 TYR QB 4 no 45.0 1.9 0.009 0.468 0.459 8 0 yes 0.672 0 18
1 36 GLY QA 22 no 100.0 73.9 0.043 0.058 0.015 4 0 no 0.164 0 0
1 37 ASN QB 8 no 100.0 59.5 7.830 13.163 5.333 6 0 yes 2.390 21 37
1 38 LYS QB 40 no 100.0 25.1 1.951 7.763 5.812 3 0 yes 2.647 20 20
1 39 CYS QB 12 no 75.0 31.7 0.340 1.073 0.734 5 0 yes 1.124 4 20
1 42 CYS QB 21 no 90.0 12.2 0.067 0.548 0.481 4 0 yes 1.121 4 14
1 43 LYS QB 11 yes 90.0 10.6 4.918 46.462 41.545 5 0 yes 5.540 60 98
1 43 LYS QD 39 yes 85.0 39.0 4.177 10.710 6.533 3 0 yes 4.036 29 41
1 43 LYS QG 38 no 85.0 33.6 5.178 15.428 10.250 3 0 yes 3.684 25 40
1 45 ILE QG 20 no 100.0 90.4 1.928 2.133 0.205 4 0 no 0.486 0 0
1 46 VAL QG 3 no 100.0 59.4 17.796 29.959 12.163 8 0 yes 4.624 25 30
1 47 LYS QB 55 no 95.0 92.1 1.831 1.989 0.158 2 0 yes 1.273 2 2
1 47 LYS QD 54 no 55.0 5.5 1.216 21.956 20.740 2 0 yes 5.331 20 20
1 47 LYS QG 53 no 75.0 27.6 3.456 12.521 9.065 2 0 yes 3.949 20 34
1 49 GLY QA 7 yes 100.0 21.3 7.100 33.324 26.224 6 0 yes 3.441 61 100
1 50 GLY QA 6 yes 100.0 90.9 1.145 1.259 0.114 7 0 no 0.309 0 0
1 51 LYS QB 19 yes 95.0 57.3 0.722 1.261 0.538 4 0 yes 0.939 0 25
1 51 LYS QD 52 no 60.0 13.3 1.885 14.158 12.273 2 0 yes 4.297 24 26
1 51 LYS QG 51 no 65.0 19.6 2.186 11.151 8.966 2 0 yes 4.050 20 21
1 52 ILE QG 37 yes 80.0 11.5 2.498 21.654 19.155 3 0 yes 5.033 20 25
1 53 SER QB 36 no 85.0 48.2 0.330 0.685 0.354 3 0 yes 1.215 3 3
1 54 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 1 no 100.0 95.3 13.736 14.414 0.678 14 4 yes 0.712 0 32
1 55 LYS QB 35 no 60.0 21.3 2.198 10.335 8.137 3 0 yes 2.889 28 40
1 55 LYS QD 49 no 60.0 9.7 2.331 23.959 21.628 2 0 yes 4.978 20 20
1 55 LYS QG 34 no 50.0 2.0 0.227 11.407 11.179 3 0 yes 4.028 25 37
1 56 HIS QB 48 no 95.0 54.0 0.011 0.020 0.009 2 0 no 0.227 0 0
1 58 GLY QA 18 no 80.0 30.1 0.015 0.049 0.035 4 0 no 0.392 0 0
1 59 LYS QB 17 no 60.0 13.0 2.700 20.779 18.079 4 0 yes 3.789 49 56
1 59 LYS QG 16 no 55.0 10.9 2.810 25.837 23.027 4 0 yes 4.565 40 64
1 60 CYS QB 47 yes 95.0 86.7 0.537 0.619 0.083 2 0 no 0.846 0 1
stop_
save_
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