NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
517681 |
2rrf   |
11251 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 0.019
_Stereo_assign_list.Total_e_high_states 344.253
_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 9 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 10 PHE QB 105 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.262 0 0
1 11 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 13 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 13 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 15 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 VAL QG 7 no 100.0 100.0 34.000 34.000 0.000 27 4 no 0.054 0 0
1 18 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.003 0 0
1 18 LEU QD 9 no 100.0 100.0 5.880 5.880 0.000 26 8 no 0.000 0 0
1 19 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LEU QD 15 no 100.0 100.0 12.948 12.948 0.000 21 8 no 0.003 0 0
1 20 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 21 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 24 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 LEU QB 22 no 100.0 100.0 2.587 2.587 0.000 17 6 no 0.003 0 0
1 25 LEU QD 14 no 100.0 100.0 11.444 11.444 0.000 22 8 no 0.034 0 0
1 26 VAL QG 8 no 100.0 100.0 25.040 25.040 0.000 27 8 no 0.008 0 0
1 28 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 30 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 SER QB 53 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 32 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 33 LYS QG 47 no 100.0 100.0 0.628 0.628 0.000 9 5 no 0.000 0 0
1 34 PRO QB 36 no 100.0 100.0 0.742 0.742 0.000 12 8 no 0.022 0 0
1 34 PRO QD 29 no 100.0 100.0 0.798 0.798 0.000 14 7 no 0.000 0 0
1 35 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 35 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 37 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 MET QG 32 no 100.0 100.0 1.296 1.296 0.000 13 4 no 0.000 0 0
1 39 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 40 ARG QB 17 no 100.0 100.0 0.637 0.637 0.000 20 8 no 0.000 0 0
1 40 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 ARG QG 69 no 100.0 100.0 0.683 0.683 0.000 7 1 no 0.003 0 0
1 41 LEU QB 26 no 100.0 100.0 0.853 0.853 0.000 15 8 no 0.005 0 0
1 41 LEU QD 2 no 100.0 100.0 29.786 29.786 0.000 33 9 no 0.027 0 0
1 42 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 43 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 46 ARG QB 43 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.219 0 0
1 46 ARG QD 91 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.219 0 0
1 46 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 TYR QB 33 no 100.0 100.0 0.944 0.944 0.000 12 2 no 0.016 0 0
1 48 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LEU QD 3 no 100.0 100.0 18.532 18.532 0.000 32 10 no 0.010 0 0
1 49 PHE QB 68 no 95.0 100.0 0.477 0.477 0.000 7 1 no 0.000 0 0
1 50 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 50 LEU QD 6 no 100.0 100.0 22.184 22.184 0.000 28 13 no 0.001 0 0
1 51 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 70 no 100.0 100.0 0.380 0.380 0.000 7 2 no 0.001 0 0
1 53 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 TYR QB 27 no 100.0 100.0 1.144 1.144 0.000 14 4 no 0.006 0 0
1 58 ILE QG 38 no 100.0 100.0 0.433 0.433 0.000 11 2 no 0.000 0 0
1 59 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 60 ILE QG 20 no 100.0 100.0 0.940 0.940 0.000 17 2 no 0.000 0 0
1 61 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 HIS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 19 no 100.0 100.0 2.740 2.740 0.000 18 1 no 0.034 0 0
1 64 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 24 no 100.0 100.0 7.298 7.298 0.000 15 1 no 0.004 0 0
1 67 GLN QB 37 no 100.0 100.0 0.815 0.815 0.000 11 0 no 0.022 0 0
1 67 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 68 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 LEU QD 5 no 100.0 100.0 21.878 21.878 0.000 30 10 no 0.029 0 0
1 71 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 73 PHE QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 85 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.016 0 0
1 85 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 87 LEU QD 10 no 100.0 100.0 14.427 14.427 0.000 26 10 no 0.000 0 0
1 88 GLN QB 21 no 100.0 100.0 1.858 1.858 0.000 17 4 no 0.004 0 0
1 88 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0
1 88 GLN QG 11 no 100.0 100.0 2.308 2.308 0.000 24 2 no 0.005 0 0
1 91 VAL QG 23 no 100.0 100.0 8.591 8.591 0.000 16 4 no 0.015 0 0
1 92 PRO QB 130 no 100.0 100.0 0.362 0.362 0.000 1 0 no 0.000 0 0
1 92 PRO QD 61 no 100.0 100.0 0.497 0.497 0.000 8 4 no 0.015 0 0
1 92 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 95 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 97 VAL QG 13 no 100.0 100.0 26.246 26.246 0.000 22 8 no 0.003 0 0
1 99 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 99 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 100 LEU QD 16 no 100.0 100.0 6.347 6.347 0.000 21 9 no 0.001 0 0
1 101 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 101 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 102 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 102 LEU QD 1 no 100.0 100.0 33.681 33.681 0.000 37 11 no 0.003 0 0
1 104 VAL QG 12 no 100.0 100.0 7.652 7.652 0.000 22 6 no 0.014 0 0
1 105 VAL QG 76 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.105 0 0
1 106 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 106 GLU QG 97 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.179 0 0
1 108 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 112 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
1 113 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 113 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 114 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 116 VAL QG 18 no 100.0 100.0 16.788 16.788 0.000 19 4 no 0.000 0 0
1 118 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 119 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 119 LEU QD 4 no 100.0 100.0 9.970 9.970 0.000 32 11 no 0.001 0 0
1 120 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 122 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 123 HIS QB 31 no 100.0 100.0 0.772 0.772 0.000 13 1 no 0.003 0 0
1 124 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 124 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 127 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QB 40 no 100.0 100.0 2.256 2.256 0.000 10 3 no 0.014 0 0
1 128 LEU QD 46 no 95.0 100.0 2.084 2.084 0.000 9 3 no 0.043 0 0
1 129 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.010 0 0
1 129 LEU QD 25 no 100.0 100.0 5.310 5.310 0.000 15 2 no 0.021 0 0
1 131 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 131 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 133 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 134 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 6:55:38 PM GMT (wattos1)