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 |
|
|
605154 |
2n7e   |
25803 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_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 43
_Stereo_assign_list.Total_e_low_states 0.056
_Stereo_assign_list.Total_e_high_states 76.706
_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 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 3 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 5 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 7 MET QB 9 no 100.0 99.9 3.855 3.860 0.004 15 0 no 0.221 0 0
1 7 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 8 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 42 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.105 0 0
1 9 LEU QD 29 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.263 0 0
1 12 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 13 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.013 0 0
1 13 ASN QD 19 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.256 0 0
1 14 GLU QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 14 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 15 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 15 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 18 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 20 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 22 PRO QB 53 no 81.4 91.7 0.114 0.124 0.010 6 0 no 0.270 0 0
1 23 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 24 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 25 VAL QG 52 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.135 0 0
1 26 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.035 0 0
1 27 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 MET QB 6 no 100.0 100.0 2.240 2.240 0.000 16 4 no 0.015 0 0
1 29 MET QG 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.091 0 0
1 31 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 31 LEU QD 5 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.175 0 0
1 33 ASP QB 23 no 100.0 100.0 0.539 0.539 0.000 10 0 no 0.010 0 0
1 34 LEU QB 11 no 100.0 100.0 0.681 0.681 0.000 15 6 no 0.000 0 0
1 34 LEU QD 16 no 100.0 100.0 4.494 4.494 0.001 14 5 no 0.074 0 0
1 35 ILE QG 37 no 100.0 100.0 2.688 2.689 0.001 8 0 no 0.100 0 0
1 37 LEU QB 43 no 100.0 100.0 0.842 0.842 0.000 7 2 no 0.000 0 0
1 37 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 38 LEU QB 4 no 100.0 100.0 3.034 3.034 0.000 21 8 no 0.019 0 0
1 38 LEU QD 3 no 100.0 100.0 6.559 6.561 0.003 26 7 no 0.103 0 0
1 39 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QE 70 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 39 GLN QG 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 41 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 42 CYS QB 17 no 100.0 100.0 2.932 2.933 0.000 13 2 no 0.096 0 0
1 44 PHE QB 28 no 100.0 100.0 0.677 0.677 0.000 10 4 no 0.000 0 0
1 45 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 46 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 46 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 48 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 49 HIS QB 22 no 100.0 100.0 1.058 1.059 0.000 10 0 no 0.054 0 0
1 51 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 36 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.064 0 0
1 52 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASN QD 61 no 100.0 100.0 0.919 0.919 0.000 5 0 no 0.043 0 0
1 55 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 56 ASP QB 60 no 100.0 100.0 0.734 0.734 0.000 5 0 no 0.009 0 0
1 57 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LEU QB 18 no 100.0 100.0 0.946 0.946 0.000 13 4 no 0.000 0 0
1 58 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.010 0 0
1 60 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 62 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 64 GLN QB 15 no 100.0 99.9 0.723 0.724 0.001 14 5 no 0.106 0 0
1 64 GLN QE 31 no 100.0 100.0 0.484 0.484 0.000 9 5 no 0.003 0 0
1 64 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 SER QB 34 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 66 LEU QB 12 no 100.0 100.0 0.450 0.450 0.000 14 3 no 0.015 0 0
1 66 LEU QD 2 no 100.0 100.0 16.317 16.321 0.005 33 10 no 0.280 0 0
1 67 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 67 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 67 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 68 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 10 no 100.0 100.0 0.803 0.803 0.000 15 6 no 0.000 0 0
1 69 LEU QD 1 no 100.0 100.0 11.420 11.424 0.003 37 17 no 0.110 0 0
1 71 LEU QD 8 no 0.0 0.0 0.000 0.001 0.001 16 6 no 0.066 0 0
1 72 LYS QB 59 no 100.0 100.0 0.990 0.990 0.000 5 0 no 0.036 0 0
1 72 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 74 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 75 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 76 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 LEU QB 21 no 100.0 100.0 3.840 3.840 0.000 10 0 no 0.079 0 0
1 77 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.087 0 0
1 78 LEU QB 20 no 100.0 100.0 0.592 0.592 0.000 11 4 no 0.004 0 0
1 78 LEU QD 40 no 100.0 100.0 8.343 8.343 0.000 8 4 no 0.003 0 0
1 79 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 80 ARG QD 32 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.078 0 0
1 80 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 81 GLY QA 13 no 100.0 100.0 0.376 0.376 0.000 14 4 no 0.000 0 0
1 82 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 82 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 83 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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