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 |
|
|
628245 |
6cku   |
30422 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cku
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 9.9
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 50.7
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 273.500
_Stereo_assign_list.Total_e_high_states 332.945
_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 1 ASP QB 17 no 18.8 4.6 0.074 1.614 1.540 14 6 yes 2.354 3 18
1 2 VAL QG 6 no 100.0 93.8 4.447 4.744 0.296 21 6 no 0.815 0 8
1 3 GLN QB 64 yes 81.3 79.8 0.190 0.238 0.048 2 2 no 0.409 0 0
1 3 GLN QE 71 no 93.8 5.9 0.000 0.002 0.002 1 1 no 0.000 0 0
1 3 GLN QG 53 no 50.0 11.8 0.137 1.159 1.022 4 2 no 0.668 0 5
1 4 CYS QB 4 no 87.5 36.1 0.593 1.642 1.049 23 14 yes 1.085 7 19
1 5 GLY QA 38 no 50.0 17.4 0.169 0.975 0.805 7 3 yes 1.081 6 15
1 6 GLY QA 50 no 62.5 0.4 0.009 2.171 2.162 5 2 yes 1.013 1 26
1 7 GLY QA 49 no 100.0 3.1 0.047 1.509 1.462 5 1 yes 0.688 0 14
1 8 PHE QB 22 no 93.8 80.6 0.745 0.924 0.179 13 8 yes 1.062 1 3
1 8 PHE QD 44 no 56.3 65.4 0.651 0.994 0.344 6 1 yes 1.176 9 15
1 9 SER QB 29 no 81.3 13.8 2.856 20.721 17.865 10 8 yes 5.276 17 22
1 10 CYS QB 2 yes 87.5 40.1 0.912 2.272 1.360 26 15 yes 1.305 8 22
1 11 HIS QB 25 no 56.3 0.3 0.003 0.900 0.897 12 9 no 0.746 0 8
1 12 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 13 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 14 GLU QB 11 no 31.3 1.6 0.022 1.335 1.314 17 11 yes 1.478 6 24
1 14 GLU QG 13 no 68.8 18.6 0.324 1.739 1.415 16 8 yes 1.745 11 26
1 16 CYS QB 23 no 87.5 67.0 3.388 5.054 1.666 12 5 yes 2.530 13 16
1 17 CYS QB 16 no 68.8 4.7 2.775 58.607 55.832 15 15 yes 6.918 16 22
1 18 PRO QB 20 yes 100.0 49.6 2.905 5.859 2.954 13 3 yes 1.706 19 49
1 18 PRO QD 7 no 75.0 23.7 0.105 0.442 0.337 21 13 no 0.674 0 9
1 18 PRO QG 56 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.159 0 0
1 20 SER QB 52 no 100.0 0.0 0.000 0.016 0.016 4 1 no 0.508 0 1
1 21 GLN QB 36 no 81.3 0.0 0.000 0.158 0.158 7 1 no 0.078 0 0
1 21 GLN QE 63 no 100.0 6.3 0.013 0.212 0.198 2 1 no 0.814 0 3
1 21 GLN QG 55 no 18.8 1.5 0.007 0.434 0.427 3 0 yes 1.003 1 9
1 24 TRP QB 18 no 100.0 89.6 2.194 2.449 0.255 14 7 yes 1.014 1 5
1 25 GLY QA 35 yes 100.0 2.3 0.387 16.812 16.425 7 1 yes 3.811 16 16
1 26 CYS QB 14 no 68.8 32.3 0.913 2.831 1.917 16 11 yes 1.421 8 24
1 27 CYS QB 5 no 62.5 25.5 0.120 0.472 0.352 22 8 yes 1.290 4 6
1 28 PRO QB 40 yes 81.3 28.8 0.363 1.261 0.898 7 4 yes 0.636 0 26
1 28 PRO QD 27 no 31.3 0.2 0.000 0.027 0.027 11 6 no 0.259 0 0
1 28 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 51 no 81.3 65.7 0.003 0.004 0.002 4 0 no 0.189 0 0
1 30 PRO QB 68 no 100.0 100.0 0.040 0.040 0.000 1 0 no 0.391 0 0
1 30 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 31 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 VAL QG 1 no 100.0 94.7 7.632 8.061 0.430 30 9 no 0.974 0 8
1 34 CYS QB 9 no 56.3 28.9 0.489 1.690 1.201 19 14 yes 1.333 6 19
1 35 CYS QB 19 no 75.0 29.3 0.212 0.723 0.511 13 3 yes 1.555 1 9
1 37 ASP QB 37 no 93.8 84.1 1.122 1.334 0.212 7 3 yes 1.574 1 2
1 38 MET QB 43 no 87.5 20.9 1.846 8.832 6.986 7 6 yes 3.128 17 28
1 38 MET QG 60 no 62.5 46.3 0.340 0.735 0.394 2 0 yes 2.001 1 5
1 39 GLN QB 34 no 37.5 22.2 0.238 1.071 0.834 7 1 yes 2.388 5 6
1 39 GLN QG 59 no 100.0 0.0 0.000 0.127 0.127 2 0 no 0.709 0 3
1 40 HIS QB 39 no 93.8 14.9 0.025 0.169 0.144 7 4 no 0.336 0 0
1 41 CYS QB 12 no 25.0 80.3 0.059 0.073 0.014 16 5 no 0.068 0 0
1 42 CYS QB 3 no 50.0 4.7 0.128 2.758 2.629 25 21 yes 1.496 12 48
1 43 PRO QB 15 yes 100.0 8.7 5.908 67.950 62.043 16 13 yes 8.366 28 30
1 43 PRO QD 31 no 93.8 49.6 0.858 1.729 0.871 9 6 no 0.746 0 8
1 43 PRO QG 41 no 56.3 20.7 1.781 8.622 6.841 7 5 yes 3.871 11 28
1 45 GLY QA 33 no 100.0 44.4 0.022 0.050 0.028 7 1 no 0.037 0 0
1 46 TYR QB 26 no 68.8 50.3 0.186 0.370 0.184 11 6 no 0.242 0 0
1 46 TYR QD 10 no 62.5 10.3 2.578 25.077 22.500 18 9 yes 4.192 77 108
1 46 TYR QE 42 no 50.0 7.4 1.343 18.189 16.846 7 6 yes 4.233 33 47
1 47 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QD 30 no 100.0 69.4 3.944 5.684 1.740 9 4 yes 1.591 3 22
1 47 LYS QE 62 no 87.5 60.2 0.098 0.163 0.065 2 1 no 0.894 0 1
1 47 LYS QG 65 no 6.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 28 no 87.5 94.1 0.355 0.377 0.022 11 7 no 0.162 0 0
1 50 PRO QD 24 yes 93.8 7.2 1.350 18.692 17.342 12 7 yes 5.280 16 24
1 50 PRO QG 69 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.004 0 0
1 51 GLY QA 32 no 50.0 42.2 0.319 0.757 0.437 8 1 yes 1.013 4 9
1 52 GLY QA 46 no 100.0 3.4 0.005 0.151 0.146 5 1 no 0.057 0 0
1 54 CYS QB 21 no 68.8 64.8 3.088 4.764 1.676 13 8 yes 3.395 12 29
1 55 ILE QG 8 no 81.3 14.4 1.124 7.805 6.681 19 11 yes 3.214 20 31
1 56 SER QB 45 no 50.0 0.0 0.000 9.371 9.371 6 6 no 0.983 0 8
stop_
save_
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