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 |
|
|
648336 |
6rfm   |
34393 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6rfm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 50
_Stereo_assign_list.Total_e_low_states 0.099
_Stereo_assign_list.Total_e_high_states 86.887
_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 3 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 7 LEU QB 26 no 100.0 100.0 0.940 0.941 0.000 8 2 no 0.079 0 0
1 7 LEU QD 16 no 100.0 100.0 1.439 1.439 0.001 10 0 no 0.080 0 0
1 8 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 10 VAL QG 25 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.359 0 0
1 11 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 13 MET QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 16 VAL QG 23 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.106 0 0
1 17 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 20 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 21 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLU QB 37 no 100.0 100.0 1.146 1.146 0.000 5 0 no 0.002 0 0
1 23 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 26 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QE 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.075 0 0
1 27 VAL QG 14 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.263 0 0
1 28 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 28 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.163 0 0
1 34 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.131 0 0
1 36 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 39 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 39 PRO QD 18 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.072 0 0
1 39 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 45 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 HIS QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 50 GLN QB 10 no 100.0 99.9 0.817 0.818 0.001 13 0 no 0.129 0 0
1 50 GLN QE 41 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.165 0 0
1 51 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 53 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 53 LEU QD 27 no 88.0 0.0 0.000 0.004 0.004 8 4 no 0.097 0 0
1 54 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 38 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 55 GLY QA 36 no 100.0 100.0 0.883 0.883 0.000 5 0 no 0.019 0 0
1 57 GLN QB 19 no 100.0 98.7 0.771 0.781 0.010 9 3 no 0.175 0 0
1 57 GLN QE 28 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.089 0 0
1 57 GLN QG 13 no 92.0 98.7 1.096 1.111 0.015 12 0 no 0.518 0 1
1 59 VAL QG 1 no 100.0 99.9 15.400 15.423 0.023 32 10 no 0.175 0 0
1 63 GLN QB 8 no 100.0 100.0 2.417 2.417 0.000 14 4 no 0.010 0 0
1 63 GLN QE 11 no 100.0 99.9 2.935 2.938 0.003 13 7 no 0.169 0 0
1 63 GLN QG 7 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.079 0 0
1 64 ARG QB 21 no 100.0 100.0 1.446 1.447 0.000 8 0 no 0.026 0 0
1 64 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 65 LEU QB 15 no 100.0 100.0 1.044 1.044 0.000 11 3 no 0.012 0 0
1 65 LEU QD 5 no 100.0 100.0 25.790 25.794 0.004 18 3 no 0.104 0 0
1 66 VAL QG 4 no 86.0 0.0 0.000 0.001 0.001 18 0 no 0.054 0 0
1 69 ILE QG 6 no 100.0 100.0 1.885 1.886 0.000 14 0 no 0.030 0 0
1 71 LEU QB 9 no 100.0 100.0 1.219 1.219 0.000 14 7 no 0.000 0 0
1 71 LEU QD 2 no 100.0 100.0 21.458 21.466 0.008 26 7 no 0.183 0 0
1 72 MET QB 12 no 100.0 100.0 3.294 3.294 0.000 12 0 no 0.020 0 0
1 72 MET QG 3 no 100.0 99.6 2.153 2.161 0.008 24 4 no 0.139 0 0
1 74 GLN QE 17 no 100.0 100.0 0.654 0.654 0.000 10 2 no 0.000 0 0
1 74 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 75 PHE QB 20 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.063 0 0
1 77 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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