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 |
|
|
369519 |
1bbx   |
5910 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bbx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 137.132
_Stereo_assign_list.Total_e_high_states 249.988
_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 DC Q2' 28 no 100.0 99.9 1.718 1.720 0.002 13 4 no 0.038 0 0
1 1 DC Q5' 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 DT Q2' 22 no 100.0 45.6 0.218 0.479 0.261 16 8 no 0.395 0 0
1 2 DT Q5' 52 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.026 0 0
1 3 DA Q2' 21 no 100.0 1.2 0.003 0.276 0.273 16 8 no 0.404 0 0
1 3 DA Q5' 51 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.026 0 0
1 4 DG Q2' 12 no 100.0 78.6 0.856 1.089 0.233 17 8 no 0.341 0 0
1 4 DG Q5' 50 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.043 0 0
1 5 DC Q2' 6 no 100.0 91.6 1.534 1.675 0.141 18 8 no 0.300 0 0
1 5 DC Q5' 49 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.029 0 0
1 6 DG Q2' 20 no 100.0 66.9 0.547 0.817 0.270 16 8 no 0.422 0 0
1 6 DG Q5' 48 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.047 0 0
1 7 DC Q2' 14 no 100.0 59.6 7.487 12.567 5.080 17 9 yes 2.021 1 1
1 7 DC Q5' 47 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.078 0 0
1 8 DG Q2' 11 no 100.0 74.6 0.635 0.852 0.217 17 8 no 0.329 0 0
1 8 DG Q5' 46 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.030 0 0
1 9 DC Q2' 10 no 100.0 80.5 0.401 0.498 0.097 17 8 no 0.306 0 0
1 9 DC Q5' 45 no 100.0 0.0 0.000 0.016 0.016 12 8 no 0.127 0 0
1 10 DT Q2' 26 no 100.0 94.4 1.087 1.151 0.064 14 8 no 0.244 0 0
1 10 DT Q5' 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 11 DA Q2' 19 no 100.0 58.9 0.464 0.788 0.324 16 8 no 0.460 0 0
1 11 DA Q5' 43 no 100.0 0.0 0.000 0.008 0.008 12 8 no 0.089 0 0
1 12 DG Q2' 62 no 100.0 89.1 0.670 0.752 0.082 6 0 no 0.237 0 0
1 12 DG Q5' 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 1 DC Q2' 27 no 100.0 99.9 1.717 1.720 0.002 13 4 no 0.037 0 0
2 1 DC Q5' 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 DT Q2' 18 no 100.0 45.4 0.216 0.477 0.261 16 8 no 0.395 0 0
2 2 DT Q5' 42 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.029 0 0
2 3 DA Q2' 17 no 100.0 1.2 0.003 0.276 0.273 16 8 no 0.405 0 0
2 3 DA Q5' 41 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.027 0 0
2 4 DG Q2' 9 no 100.0 78.7 0.856 1.088 0.232 17 8 no 0.340 0 0
2 4 DG Q5' 40 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.040 0 0
2 5 DC Q2' 5 no 100.0 91.6 1.538 1.678 0.140 18 8 no 0.300 0 0
2 5 DC Q5' 39 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.031 0 0
2 6 DG Q2' 16 no 100.0 67.0 0.548 0.818 0.270 16 8 no 0.423 0 0
2 6 DG Q5' 38 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.048 0 0
2 7 DC Q2' 13 no 100.0 59.6 7.488 12.564 5.076 17 9 yes 2.021 1 1
2 7 DC Q5' 37 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.078 0 0
2 8 DG Q2' 8 no 100.0 74.7 0.637 0.853 0.215 17 8 no 0.330 0 0
2 8 DG Q5' 36 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.030 0 0
2 9 DC Q2' 7 no 100.0 82.6 0.408 0.494 0.086 17 8 no 0.287 0 0
2 9 DC Q5' 35 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 10 DT Q2' 25 no 100.0 94.4 1.082 1.145 0.064 14 8 no 0.243 0 0
2 10 DT Q5' 34 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 11 DA Q2' 15 no 100.0 59.0 0.464 0.786 0.322 16 8 no 0.459 0 0
2 11 DA Q5' 33 no 100.0 0.0 0.000 0.008 0.008 12 8 no 0.090 0 0
2 12 DG Q2' 61 no 100.0 89.0 0.666 0.748 0.082 6 0 no 0.237 0 0
2 12 DG Q5' 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
3 3 VAL QG 4 no 100.0 99.7 2.682 2.689 0.007 18 1 no 0.073 0 0
3 4 LYS QB 58 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.072 0 0
3 5 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
3 7 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 8 LYS QB 71 no 100.0 100.0 0.029 0.029 0.000 4 0 no 0.169 0 0
3 14 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
3 23 TRP QB 54 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.126 0 0
3 25 VAL QG 2 yes 100.0 32.1 29.036 90.520 61.484 20 1 yes 5.382 7 8
3 28 MET QB 30 no 100.0 98.9 0.072 0.073 0.001 12 0 no 0.029 0 0
3 34 ASP QB 56 no 100.0 100.0 0.514 0.514 0.000 9 1 no 0.011 0 0
3 35 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
3 45 VAL QG 32 no 100.0 100.0 6.750 6.750 0.000 12 3 no 0.000 0 0
3 49 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
3 53 GLU QG 76 no 100.0 100.0 1.739 1.739 0.000 1 0 no 0.000 0 0
4 3 VAL QG 3 no 100.0 99.7 2.690 2.697 0.008 18 1 no 0.075 0 0
4 4 LYS QB 57 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.073 0 0
4 5 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
4 7 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 8 LYS QB 69 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.169 0 0
4 14 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
4 23 TRP QB 53 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.124 0 0
4 25 VAL QG 1 yes 100.0 32.0 28.990 90.456 61.467 20 1 yes 5.381 7 8
4 28 MET QB 29 no 100.0 98.8 0.076 0.077 0.001 12 0 no 0.031 0 0
4 34 ASP QB 55 no 100.0 100.0 0.511 0.511 0.000 9 1 no 0.010 0 0
4 35 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
4 45 VAL QG 31 no 100.0 100.0 6.758 6.758 0.000 12 3 no 0.000 0 0
4 49 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
4 53 GLU QG 75 no 100.0 100.0 1.736 1.736 0.000 1 0 no 0.000 0 0
stop_
save_
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