NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629762 |
6emq   |
34181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6emq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 40
_Stereo_assign_list.Total_e_low_states 0.160
_Stereo_assign_list.Total_e_high_states 51.815
_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 7 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 10 MET QG 51 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.099 0 0
1 13 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 23 no 100.0 100.0 1.266 1.266 0.000 10 4 no 0.050 0 0
1 14 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 26 14 no 0.126 0 0
1 15 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 16 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 HIS QB 26 no 100.0 100.0 3.422 3.422 0.000 9 2 no 0.011 0 0
1 20 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 23 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 11 no 100.0 100.0 2.703 2.703 0.000 15 5 no 0.012 0 0
1 25 LEU QD 3 no 12.5 0.0 0.000 0.009 0.009 28 8 no 0.158 0 0
1 26 LYS QB 17 no 100.0 99.9 0.598 0.598 0.000 12 4 no 0.070 0 0
1 26 LYS QG 20 no 100.0 100.0 1.255 1.255 0.000 10 0 no 0.000 0 0
1 27 ILE QG 29 no 100.0 100.0 1.204 1.204 0.000 8 0 no 0.000 0 0
1 28 ASP QB 80 no 100.0 99.3 0.368 0.371 0.003 4 0 no 0.177 0 0
1 29 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.070 0 0
1 30 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 LEU QD 1 no 100.0 99.9 21.291 21.305 0.014 40 12 no 0.206 0 0
1 31 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 32 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 33 ASN QB 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 34 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 24 no 100.0 98.5 1.548 1.571 0.023 9 0 no 0.243 0 0
1 37 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 37 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 39 LEU QB 25 no 100.0 100.0 0.159 0.159 0.000 9 2 no 0.000 0 0
1 39 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.053 0 0
1 40 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 41 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 42 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.030 0 0
1 45 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LEU QD 2 no 100.0 99.5 11.724 11.783 0.059 36 6 no 0.481 0 0
1 46 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 6 no 100.0 0.0 0.000 0.012 0.012 20 4 no 0.234 0 0
1 50 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 50 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 51 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 53 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 54 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.098 0 0
1 58 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QG 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 59 ILE QG 14 no 100.0 100.0 1.656 1.656 0.000 12 0 no 0.000 0 0
1 62 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.068 0 0
1 63 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 68 PHE QB 18 no 100.0 100.0 1.771 1.771 0.000 11 0 no 0.046 0 0
1 69 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 70 VAL QG 10 no 100.0 0.0 0.000 0.005 0.005 16 4 no 0.332 0 0
1 71 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 72 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 73 VAL QG 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.069 0 0
1 74 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 76 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QE 48 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.069 0 0
1 77 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 80 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 81 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.152 0 0
1 82 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 84 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 86 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 86 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 88 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 MET QG 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.063 0 0
1 89 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 LEU QD 9 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.144 0 0
1 93 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 95 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 102 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 102 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0
1 127 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QD 19 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.279 0 0
1 132 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 VAL QG 5 no 100.0 0.0 0.000 0.013 0.013 22 0 no 0.300 0 0
1 149 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 150 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 151 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 151 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 152 GLN QG 47 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.052 0 0
1 153 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 LEU QD 15 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.147 0 0
1 155 GLY QA 27 no 100.0 100.0 2.691 2.691 0.000 9 3 no 0.008 0 0
1 157 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 160 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 GLU QG 92 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 164 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 10:53:26 PM GMT (wattos1)