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 |
|
|
615798 |
5nbb   |
34111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nbb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 36.4
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 37.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 38.004
_Stereo_assign_list.Total_e_high_states 342.707
_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 VAL QG 56 no 90.0 77.5 0.158 0.204 0.046 5 0 no 0.665 0 2
1 2 SER QB 50 no 50.0 4.5 0.004 0.085 0.081 7 0 no 0.384 0 0
1 3 ASP QB 21 no 75.0 66.0 0.132 0.199 0.068 16 0 no 0.462 0 0
1 4 ILE QG 15 yes 95.0 99.5 3.616 3.636 0.020 18 0 no 0.324 0 0
1 5 SER QB 32 yes 75.0 35.8 0.438 1.224 0.786 12 0 no 0.870 0 20
1 7 LEU QB 14 yes 100.0 97.5 1.840 1.888 0.048 19 12 no 0.254 0 0
1 7 LEU QD 6 no 100.0 97.1 14.232 14.660 0.428 31 10 no 0.416 0 0
1 9 VAL QG 7 no 100.0 99.5 23.321 23.447 0.126 27 2 no 0.375 0 0
1 10 GLY QA 18 no 100.0 99.5 1.548 1.556 0.007 17 0 no 0.131 0 0
1 11 GLN QB 13 no 100.0 98.5 2.269 2.305 0.036 19 9 no 0.285 0 0
1 11 GLN QE 1 yes 95.0 79.0 2.202 2.788 0.586 55 29 yes 1.379 1 11
1 11 GLN QG 53 no 50.0 8.9 0.031 0.352 0.321 7 3 no 0.250 0 0
1 13 LEU QB 33 no 75.0 26.8 0.047 0.174 0.128 12 4 no 0.368 0 0
1 13 LEU QD 5 no 100.0 99.2 27.952 28.184 0.232 35 16 no 0.475 0 0
1 14 LYS QB 27 no 70.0 31.0 0.918 2.960 2.042 14 2 yes 1.144 13 74
1 14 LYS QE 66 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 LYS QG 40 no 65.0 41.3 1.645 3.985 2.340 10 0 yes 1.445 40 73
1 15 VAL QG 11 no 100.0 90.2 1.471 1.632 0.161 20 2 no 0.286 0 0
1 16 LYS QB 39 no 50.0 22.0 0.067 0.303 0.237 10 0 no 0.536 0 9
1 16 LYS QE 64 no 55.0 10.1 0.015 0.152 0.137 2 1 yes 1.461 1 3
1 16 LYS QG 59 yes 85.0 83.7 1.678 2.005 0.327 4 0 yes 1.422 2 6
1 18 GLY QA 38 no 100.0 99.9 0.616 0.617 0.001 10 0 no 0.079 0 0
1 19 GLN QB 63 no 90.0 75.0 0.700 0.933 0.234 3 0 yes 1.012 2 2
1 19 GLN QG 54 yes 95.0 77.2 1.527 1.979 0.451 6 2 yes 1.311 2 6
1 20 ASN QB 35 yes 95.0 81.0 1.592 1.965 0.373 11 4 yes 1.301 2 2
1 20 ASN QD 44 no 5.0 58.3 0.158 0.272 0.113 10 6 yes 1.617 2 6
1 22 MET QB 12 yes 100.0 97.7 0.693 0.709 0.016 20 8 no 0.212 0 0
1 22 MET QG 30 no 60.0 47.5 0.648 1.364 0.716 14 8 yes 1.689 8 19
1 23 ASP QB 29 yes 80.0 77.9 0.978 1.255 0.277 14 8 no 0.758 0 10
1 26 VAL QG 2 no 100.0 99.7 34.141 34.242 0.100 42 11 no 0.351 0 0
1 27 LEU QB 36 yes 100.0 60.8 1.147 1.886 0.739 11 5 no 0.478 0 0
1 27 LEU QD 22 no 95.0 84.9 22.138 26.074 3.936 16 8 yes 2.409 4 4
1 28 GLU QB 60 no 65.0 15.4 0.095 0.619 0.524 4 1 yes 1.030 2 13
1 29 ILE QG 10 no 100.0 95.8 5.964 6.222 0.258 23 0 no 0.424 0 0
1 31 LYS QB 48 no 45.0 28.8 0.124 0.431 0.307 8 0 no 0.816 0 13
1 32 ASP QB 47 no 15.0 2.7 0.002 0.077 0.075 8 0 no 0.559 0 1
1 33 GLY QA 9 yes 100.0 78.9 0.617 0.781 0.165 24 2 no 0.417 0 0
1 34 VAL QG 8 no 100.0 99.7 35.166 35.275 0.109 26 6 no 0.347 0 0
1 35 ARG QB 49 yes 75.0 66.3 3.633 5.481 1.848 8 1 yes 1.587 12 29
1 35 ARG QG 65 no 50.0 16.4 0.024 0.147 0.123 1 1 no 0.336 0 0
1 36 VAL QG 4 no 100.0 80.1 19.863 24.809 4.945 37 5 yes 0.743 0 12
1 37 GLN QB 24 yes 95.0 95.6 2.992 3.130 0.138 15 3 no 0.758 0 2
1 37 GLN QE 57 yes 80.0 84.7 1.403 1.656 0.253 5 3 yes 1.228 2 4
1 37 GLN QG 52 yes 80.0 61.7 1.295 2.099 0.803 7 2 yes 1.400 7 8
1 38 LEU QB 45 no 100.0 98.7 2.496 2.530 0.034 9 4 no 0.247 0 0
1 38 LEU QD 3 no 100.0 84.8 36.440 42.980 6.540 39 15 yes 1.484 2 4
1 39 ASN QB 25 no 90.0 95.3 1.605 1.684 0.079 15 5 no 0.566 0 1
1 39 ASN QD 23 yes 90.0 56.8 0.153 0.270 0.116 16 12 no 0.758 0 6
1 40 SER QB 26 yes 90.0 97.5 2.130 2.185 0.055 14 2 no 0.245 0 0
1 41 GLY QA 46 no 100.0 97.9 0.501 0.511 0.011 8 0 no 0.119 0 0
1 42 MET QB 34 no 90.0 80.8 1.267 1.567 0.300 11 4 yes 1.179 1 6
1 42 MET QG 42 yes 75.0 82.3 2.324 2.822 0.499 10 4 yes 1.023 1 10
1 43 SER QB 41 yes 85.0 82.3 4.580 5.565 0.985 10 2 yes 1.316 3 6
1 44 LEU QB 43 yes 100.0 87.9 3.135 3.567 0.431 10 5 no 0.135 0 0
1 44 LEU QD 61 yes 100.0 100.0 0.390 0.390 0.000 4 4 no 0.000 0 0
1 45 ILE QG 17 yes 95.0 91.2 5.009 5.493 0.484 18 8 no 0.663 0 5
1 46 VAL QG 51 no 95.0 81.2 1.906 2.347 0.440 7 1 yes 1.668 2 3
1 47 ARG QB 37 no 80.0 63.1 1.311 2.077 0.766 10 0 yes 1.148 2 21
1 47 ARG QD 58 no 50.0 50.7 0.496 0.978 0.482 4 0 yes 1.439 4 10
1 47 ARG QG 62 no 70.0 22.3 0.079 0.352 0.273 3 0 no 0.828 0 15
1 49 GLU QB 55 no 25.0 12.8 0.074 0.575 0.501 5 0 yes 1.042 1 14
1 50 HIS QB 31 no 60.0 58.7 0.230 0.393 0.162 13 0 no 0.428 0 0
1 51 LEU QB 20 yes 85.0 87.6 1.386 1.583 0.196 17 6 no 0.582 0 2
1 51 LEU QD 16 no 85.0 92.1 9.359 10.158 0.799 18 6 yes 1.201 6 15
1 52 VAL QG 19 no 95.0 99.1 8.609 8.690 0.081 17 4 no 0.550 0 1
1 53 PHE QB 28 yes 85.0 95.2 2.122 2.230 0.107 14 4 no 0.424 0 0
stop_
save_
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