NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575402 |
2m08   |
18801 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m08
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 20
_Stereo_assign_list.Total_e_low_states 0.065
_Stereo_assign_list.Total_e_high_states 219.658
_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 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QB 12 no 100.0 99.9 2.938 2.940 0.002 15 3 no 0.077 0 0
1 5 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 ILE QG 15 no 100.0 100.0 0.940 0.941 0.000 13 0 no 0.043 0 0
1 7 LYS QB 8 no 100.0 99.9 0.500 0.500 0.000 20 4 no 0.039 0 0
1 7 LYS QG 9 no 100.0 100.0 3.170 3.171 0.001 16 0 no 0.075 0 0
1 8 CYS QB 45 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.178 0 0
1 9 SER QB 25 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.069 0 0
1 10 HIS QB 11 no 100.0 100.0 2.408 2.408 0.000 15 2 no 0.022 0 0
1 11 ILE QG 6 no 100.0 100.0 5.721 5.721 0.000 23 2 no 0.040 0 0
1 12 LEU QB 30 no 100.0 99.9 1.065 1.066 0.001 10 1 no 0.040 0 0
1 12 LEU QD 2 no 100.0 100.0 17.682 17.682 0.000 29 5 no 0.017 0 0
1 13 VAL QG 4 no 100.0 100.0 30.846 30.848 0.001 28 6 no 0.054 0 0
1 14 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 16 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 17 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 18 GLU QB 38 no 100.0 100.0 0.976 0.976 0.000 9 3 no 0.026 0 0
1 20 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 22 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 87 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 26 LEU QB 50 no 100.0 100.0 3.621 3.621 0.000 8 2 no 0.064 0 0
1 26 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 29 GLY QA 65 no 100.0 100.0 0.740 0.740 0.000 5 0 no 0.009 0 0
1 30 GLU QB 61 no 100.0 99.9 1.982 1.983 0.001 6 0 no 0.051 0 0
1 30 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 56 no 100.0 100.0 1.898 1.898 0.000 7 1 no 0.021 0 0
1 35 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 GLU QG 64 no 90.0 100.0 0.798 0.798 0.000 5 0 no 0.011 0 0
1 39 LEU QB 17 no 100.0 100.0 1.192 1.192 0.000 13 3 no 0.025 0 0
1 39 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 SER QB 43 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.177 0 0
1 41 ILE QG 60 no 100.0 100.0 1.536 1.536 0.000 6 0 no 0.004 0 0
1 42 ASP QB 29 no 100.0 100.0 5.171 5.172 0.001 10 1 no 0.044 0 0
1 48 LYS QB 36 no 100.0 99.9 2.392 2.393 0.002 9 0 no 0.067 0 0
1 48 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASN QB 55 no 100.0 100.0 0.474 0.474 0.000 7 0 no 0.029 0 0
1 49 ASN QD 54 no 100.0 100.0 4.086 4.086 0.000 7 0 no 0.020 0 0
1 50 GLY QA 22 no 100.0 100.0 1.781 1.781 0.000 11 0 no 0.008 0 0
1 51 ASN QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 51 ASN QD 59 no 100.0 100.0 1.113 1.113 0.000 6 0 no 0.006 0 0
1 52 LEU QB 32 no 100.0 99.9 1.252 1.253 0.001 10 2 no 0.064 0 0
1 52 LEU QD 1 no 100.0 100.0 22.503 22.503 0.000 30 4 no 0.041 0 0
1 53 GLY QA 28 no 100.0 99.8 0.862 0.863 0.002 10 1 no 0.058 0 0
1 54 TYR QB 46 no 100.0 100.0 1.781 1.781 0.000 8 1 no 0.025 0 0
1 55 PHE QB 35 no 100.0 100.0 3.755 3.756 0.001 10 5 no 0.041 0 0
1 57 LYS QB 71 no 100.0 100.0 1.248 1.248 0.000 4 0 no 0.016 0 0
1 57 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 59 MET QB 37 no 100.0 100.0 1.935 1.936 0.000 9 2 no 0.038 0 0
1 59 MET QG 27 no 100.0 100.0 1.556 1.556 0.000 10 1 no 0.013 0 0
1 60 MET QB 23 no 100.0 100.0 1.005 1.005 0.000 11 1 no 0.000 0 0
1 60 MET QG 48 no 100.0 100.0 2.668 2.668 0.001 8 2 no 0.041 0 0
1 61 VAL QG 5 no 100.0 100.0 25.981 25.989 0.008 24 4 no 0.107 0 0
1 63 PRO QB 66 no 100.0 100.0 3.607 3.607 0.000 5 1 no 0.019 0 0
1 63 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QB 13 no 100.0 99.9 2.601 2.605 0.003 14 4 no 0.061 0 0
1 66 ASP QB 53 no 100.0 100.0 0.906 0.906 0.000 7 0 no 0.000 0 0
1 69 PHE QB 52 no 100.0 100.0 0.319 0.319 0.000 7 0 no 0.016 0 0
1 70 LYS QG 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 71 LEU QB 31 no 100.0 100.0 1.385 1.385 0.000 10 2 no 0.015 0 0
1 71 LEU QD 3 no 100.0 100.0 15.896 15.897 0.001 28 2 no 0.061 0 0
1 73 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QB 58 no 100.0 100.0 2.597 2.597 0.000 6 0 no 0.034 0 0
1 75 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.011 0 0
1 78 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 GLU QG 75 no 100.0 0.0 0.000 0.007 0.007 4 2 no 0.113 0 0
1 79 PRO QB 70 no 100.0 100.0 0.845 0.845 0.000 4 0 no 0.000 0 0
1 79 PRO QD 19 no 100.0 99.4 1.231 1.238 0.007 12 4 no 0.113 0 0
1 79 PRO QG 77 no 100.0 100.0 2.538 2.538 0.000 3 0 no 0.035 0 0
1 80 ILE QG 21 no 100.0 99.8 1.449 1.451 0.003 11 0 no 0.074 0 0
1 81 LYS QB 51 no 100.0 100.0 0.550 0.550 0.000 7 0 no 0.024 0 0
1 81 LYS QG 42 no 100.0 100.0 4.067 4.067 0.000 8 0 no 0.023 0 0
1 82 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 83 GLU QB 57 no 100.0 100.0 0.302 0.302 0.000 6 0 no 0.000 0 0
1 83 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 PHE QB 34 no 100.0 100.0 0.956 0.956 0.000 10 3 no 0.000 0 0
1 85 GLY QA 33 no 100.0 99.9 1.219 1.220 0.001 10 3 no 0.056 0 0
1 86 TYR QB 26 no 100.0 100.0 0.596 0.596 0.000 10 1 no 0.000 0 0
1 87 HIS QB 7 no 100.0 100.0 5.514 5.514 0.000 20 1 no 0.000 0 0
1 88 ILE QG 20 no 100.0 100.0 5.446 5.446 0.000 11 0 no 0.015 0 0
1 89 ILE QG 16 no 100.0 100.0 3.264 3.264 0.000 13 1 no 0.000 0 0
1 90 LYS QB 14 no 100.0 100.0 1.338 1.339 0.000 13 0 no 0.047 0 0
1 90 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 90 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 90 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 91 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 91 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ARG QG 10 no 100.0 100.0 4.288 4.288 0.000 15 0 no 0.021 0 0
1 92 PHE QB 24 no 100.0 99.8 1.105 1.108 0.002 11 2 no 0.086 0 0
1 93 GLY QA 47 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.136 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 9:33:09 AM GMT (wattos1)