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 |
|
|
378261 |
1h3h   |
5388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h3h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.735
_Stereo_assign_list.Total_e_high_states 4.159
_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 2 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 TRP QB 11 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 7 ARG QB 25 no 40.0 65.3 0.003 0.004 0.001 5 5 no 0.087 0 0
1 7 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 7 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 79 no 100.0 53.0 0.002 0.004 0.002 1 1 no 0.166 0 0
1 12 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 LEU QD 18 no 65.0 45.8 0.031 0.067 0.036 6 6 no 0.703 0 1
1 16 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 17 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASP QB 24 no 95.0 29.0 0.004 0.013 0.009 5 5 no 0.504 0 1
1 19 GLU QG 17 no 20.0 43.8 0.010 0.023 0.013 6 6 no 0.504 0 1
1 20 LEU QB 23 no 70.0 4.6 0.028 0.603 0.576 5 5 no 0.703 0 1
1 20 LEU QD 2 no 65.0 99.9 0.064 0.064 0.000 9 8 no 0.027 0 0
1 21 GLY QA 67 yes 100.0 92.9 0.501 0.539 0.038 2 2 no 0.468 0 0
1 22 PHE QB 71 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.056 0 0
1 23 ARG QB 36 no 10.0 61.1 0.002 0.003 0.001 4 4 no 0.087 0 0
1 23 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 27 VAL QG 31 no 65.0 100.0 0.041 0.041 0.000 4 3 no 0.000 0 0
1 28 VAL QG 77 no 100.0 100.0 0.806 0.806 0.000 1 1 no 0.000 0 0
1 29 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 VAL QG 35 no 100.0 99.9 0.231 0.231 0.000 4 4 no 0.059 0 0
1 31 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 ASP QB 66 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.028 0 0
1 33 SER QB 28 no 100.0 93.6 0.000 0.000 0.000 4 2 no 0.059 0 0
1 35 ASN QB 4 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 35 ASN QD 22 no 55.0 95.9 0.001 0.001 0.000 5 5 no 0.024 0 0
1 36 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 37 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 38 TRP QB 46 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 39 TRP QB 8 yes 100.0 99.8 0.127 0.127 0.000 8 8 no 0.059 0 0
1 41 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 42 ARG QB 34 no 100.0 99.3 0.933 0.940 0.007 4 4 no 0.128 0 0
1 42 ARG QD 64 no 80.0 30.7 0.008 0.026 0.018 2 2 no 0.614 0 1
1 42 ARG QG 63 no 95.0 62.9 0.011 0.018 0.007 2 2 no 0.128 0 0
1 43 LEU QB 7 no 100.0 76.3 0.022 0.029 0.007 8 8 no 0.128 0 0
1 43 LEU QD 15 no 80.0 100.0 0.084 0.084 0.000 6 5 no 0.000 0 0
1 45 ASN QB 62 no 100.0 100.0 0.026 0.026 0.000 2 2 no 0.614 0 1
1 46 LYS QG 42 no 5.0 2.6 0.000 0.000 0.000 3 2 no 0.027 0 0
1 47 LEU QD 33 no 10.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 48 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 LEU QD 6 no 85.0 98.4 0.106 0.108 0.002 8 8 no 0.093 0 0
1 50 PHE QB 1 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 51 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 51 PRO QG 9 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 53 ASN QB 30 no 80.0 84.7 0.012 0.014 0.002 4 3 no 0.374 0 0
1 53 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 55 VAL QG 45 no 5.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 57 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 57 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 PRO QG 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 MET QB 13 no 65.0 100.0 0.094 0.094 0.000 6 4 no 0.000 0 0
1 58 MET QG 26 no 55.0 100.0 0.034 0.034 0.000 4 2 no 0.000 0 0
1 59 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 2 PRO QB 16 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
2 2 PRO QD 59 no 65.0 100.0 0.100 0.100 0.000 2 2 no 0.000 0 0
2 2 PRO QG 58 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 4 ILE QG 73 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.166 0 0
2 5 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 6 ARG QD 57 no 100.0 100.0 0.036 0.036 0.000 2 2 no 0.703 0 1
2 6 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 7 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 LYS QB 3 no 100.0 89.3 0.001 0.002 0.000 9 9 no 0.093 0 0
2 9 LYS QD 21 no 10.0 100.0 0.003 0.003 0.000 5 5 no 0.000 0 0
2 9 LYS QE 41 no 40.0 37.3 0.008 0.021 0.013 3 2 no 0.504 0 1
2 9 LYS QG 56 no 95.0 89.8 0.015 0.016 0.002 2 2 no 0.093 0 0
2 10 PRO QB 10 no 40.0 100.0 0.004 0.004 0.000 7 7 no 0.000 0 0
2 10 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 10 PRO QG 12 no 100.0 100.0 0.071 0.071 0.000 6 4 no 0.000 0 0
stop_
save_
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