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 |
|
|
629269 |
6byv   |
30388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6byv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.301
_Stereo_assign_list.Total_e_high_states 56.923
_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 8 PHE QB 12 no 100.0 90.4 4.891 5.411 0.520 4 1 yes 0.951 0 17
1 11 ASN QD 5 no 100.0 67.7 0.907 1.338 0.432 16 1 no 0.675 0 11
1 12 ASN QB 37 no 70.0 0.4 0.000 0.078 0.078 1 0 no 0.626 0 2
1 12 ASN QD 8 yes 100.0 23.9 0.294 1.231 0.937 14 1 yes 0.792 0 21
1 14 GLN QE 4 no 100.0 80.6 2.588 3.210 0.622 16 0 yes 0.562 0 23
1 14 GLN QG 36 no 100.0 99.1 0.759 0.766 0.007 1 0 no 0.211 0 0
1 16 VAL QG 16 no 100.0 99.6 9.972 10.012 0.040 3 1 yes 1.293 7 20
1 17 PRO QD 22 no 40.0 17.2 0.001 0.003 0.002 2 0 no 0.113 0 0
1 19 ARG QH1 44 no 80.0 99.9 0.557 0.558 0.001 1 1 no 0.058 0 0
1 19 ARG QH2 43 no 30.0 99.8 0.303 0.303 0.001 1 1 no 0.058 0 0
1 21 LYS QD 21 no 85.0 9.2 0.000 0.002 0.002 2 0 no 0.145 0 0
1 23 ASP QB 42 no 65.0 43.0 0.001 0.003 0.002 1 1 no 0.116 0 0
1 33 ASP QB 41 no 90.0 0.9 0.003 0.368 0.365 1 1 yes 0.755 0 13
1 34 GLU QB 13 no 100.0 3.2 0.023 0.727 0.704 4 2 yes 0.753 0 33
1 35 SER QB 35 no 35.0 42.0 0.000 0.001 0.000 1 0 no 0.040 0 0
1 38 GLN QE 9 no 85.0 89.3 0.432 0.484 0.052 13 0 no 0.414 0 0
1 39 CYS QB 15 no 100.0 97.9 0.002 0.002 0.000 3 1 no 0.116 0 0
1 45 ARG QD 14 no 10.0 8.4 0.000 0.000 0.000 3 0 no 0.026 0 0
1 55 SER QB 34 no 5.0 1.6 0.000 0.001 0.001 1 0 no 0.165 0 0
1 57 GLN QE 2 no 100.0 52.1 0.835 1.602 0.767 18 0 yes 1.051 1 18
1 60 PRO QD 20 no 65.0 16.0 0.010 0.062 0.052 2 0 no 0.411 0 0
1 63 TRP QB 19 no 100.0 100.0 0.038 0.038 0.000 2 0 no 0.310 0 0
1 68 GLU QG 33 no 75.0 25.2 0.016 0.065 0.048 1 0 no 0.505 0 1
1 69 ASN QD 7 no 75.0 14.6 0.407 2.797 2.390 15 0 yes 1.010 2 65
1 71 CYS QB 32 no 30.0 7.9 0.001 0.010 0.010 1 0 no 0.364 0 0
1 79 ASN QB 23 no 80.0 73.1 0.579 0.792 0.213 2 2 no 0.187 0 0
1 79 ASN QD 3 yes 85.0 41.5 0.412 0.993 0.581 18 2 yes 1.046 1 9
1 80 CYS QB 31 no 95.0 94.9 0.006 0.006 0.000 1 0 no 0.214 0 0
1 82 ASN QD 10 no 85.0 65.9 0.683 1.037 0.354 11 0 no 0.618 0 4
1 87 PRO QD 18 no 100.0 85.0 0.021 0.024 0.004 2 0 no 0.328 0 0
1 87 PRO QG 30 no 5.0 53.5 0.000 0.000 0.000 1 0 no 0.017 0 0
1 94 SER QB 29 no 100.0 3.7 0.000 0.003 0.003 1 0 no 0.142 0 0
1 97 CYS QB 17 no 65.0 4.0 0.009 0.213 0.205 3 2 no 0.187 0 0
1 100 ARG QD 28 no 60.0 96.0 0.084 0.088 0.004 1 0 no 0.236 0 0
1 101 ASN QD 6 no 100.0 94.6 4.920 5.200 0.280 16 2 no 0.672 0 4
1 102 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 PHE QD 40 no 100.0 100.0 2.718 2.718 0.000 1 1 no 0.057 0 0
1 102 PHE QE 39 no 100.0 100.0 12.607 12.613 0.006 1 1 no 0.168 0 0
1 103 VAL QG 26 no 100.0 99.4 0.609 0.613 0.003 1 0 no 0.147 0 0
1 105 ASN QD 1 no 55.0 42.9 0.375 0.875 0.500 21 3 no 0.485 0 0
1 107 GLN QE 11 no 100.0 96.4 2.378 2.466 0.088 4 0 no 0.654 0 3
1 107 GLN QG 38 no 15.0 95.2 0.122 0.128 0.006 1 1 no 0.168 0 0
1 111 SER QB 25 no 95.0 2.0 0.000 0.021 0.021 1 0 no 0.287 0 0
1 116 GLU QG 24 no 60.0 100.0 0.058 0.058 0.000 1 0 no 0.014 0 0
stop_
save_
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