NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514454 |
2lf2   |
17736 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lf2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 0.051
_Stereo_assign_list.Total_e_high_states 135.787
_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 4 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 LEU QD 14 no 95.0 99.9 3.496 3.501 0.005 18 4 no 0.283 0 0
1 7 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 LEU QD 12 no 100.0 100.0 15.249 15.254 0.005 19 2 no 0.168 0 0
1 8 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 11 VAL QG 11 no 100.0 100.0 4.726 4.727 0.001 19 2 no 0.140 0 0
1 12 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0
1 23 GLU QG 17 no 100.0 0.0 0.000 0.003 0.003 11 0 no 0.134 0 0
1 24 PHE QB 29 no 95.0 100.0 0.536 0.536 0.000 7 5 no 0.015 0 0
1 27 VAL QG 13 no 100.0 100.0 16.750 16.751 0.001 18 0 no 0.104 0 0
1 30 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 VAL QG 5 no 100.0 100.0 13.858 13.859 0.001 27 8 no 0.058 0 0
1 32 TRP QB 23 no 50.0 100.0 0.148 0.148 0.000 9 0 no 0.000 0 0
1 33 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 33 GLU QG 22 no 20.0 99.7 0.069 0.069 0.000 9 0 no 0.052 0 0
1 37 ARG QB 16 no 100.0 100.0 0.413 0.413 0.000 11 0 no 0.018 0 0
1 37 ARG QD 72 no 15.0 100.0 0.099 0.099 0.000 3 0 no 0.000 0 0
1 39 GLU QG 59 no 30.0 12.5 0.000 0.003 0.003 4 0 no 0.180 0 0
1 40 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 LEU QD 8 no 100.0 100.0 10.345 10.345 0.000 20 4 no 0.046 0 0
1 42 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.084 0 0
1 43 GLN QE 113 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 TRP QB 44 no 80.0 99.9 1.005 1.006 0.001 6 5 no 0.121 0 0
1 45 TRP QB 103 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.195 0 0
1 47 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 47 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TRP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 51 LYS QB 18 no 40.0 99.8 0.116 0.116 0.000 11 4 no 0.072 0 0
1 55 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 57 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 60 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 60 LYS QG 66 no 30.0 100.0 0.041 0.041 0.000 4 3 no 0.000 0 0
1 61 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 73 no 25.0 100.0 0.011 0.011 0.000 3 3 no 0.000 0 0
1 65 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 LEU QD 3 no 100.0 100.0 6.960 6.961 0.001 27 0 no 0.072 0 0
1 69 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 4 no 100.0 100.0 10.015 10.018 0.003 27 5 no 0.120 0 0
1 73 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.034 0 0
1 76 GLU QG 114 no 5.0 92.7 0.003 0.003 0.000 1 1 no 0.068 0 0
1 80 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 85 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PRO QD 91 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.156 0 0
1 90 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 91 ARG QB 47 no 45.0 99.9 0.156 0.156 0.000 5 0 no 0.039 0 0
1 91 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 95 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLY QA 39 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.177 0 0
1 98 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 104 LYS QB 53 no 20.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 104 LYS QG 46 no 15.0 97.8 0.010 0.010 0.000 5 0 no 0.062 0 0
1 105 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 105 LEU QD 15 no 80.0 99.9 3.770 3.774 0.004 13 4 no 0.224 0 0
1 110 PRO QD 112 no 40.0 99.9 0.107 0.107 0.000 1 0 no 0.036 0 0
1 111 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 117 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 PHE QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 119 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LYS QD 50 no 15.0 67.4 0.001 0.002 0.001 4 0 no 0.063 0 0
1 123 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 126 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 VAL QG 10 no 100.0 100.0 7.404 7.404 0.000 19 2 no 0.075 0 0
1 128 GLN QE 48 no 15.0 56.3 0.001 0.002 0.001 4 0 no 0.129 0 0
1 129 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 136 VAL QG 9 no 100.0 100.0 6.707 6.707 0.000 20 5 no 0.059 0 0
1 139 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 139 LEU QD 1 no 100.0 100.0 12.530 12.532 0.002 33 11 no 0.142 0 0
1 140 GLU QB 31 no 95.0 100.0 0.151 0.151 0.000 6 0 no 0.000 0 0
1 140 GLU QG 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.125 0 0
1 143 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 PHE QB 45 no 20.0 100.0 0.046 0.046 0.000 5 0 no 0.000 0 0
1 148 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 148 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 153 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 GLU QB 75 no 25.0 99.5 0.051 0.051 0.000 2 0 no 0.046 0 0
1 157 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.031 0 0
1 157 ASN QD 111 no 10.0 93.7 0.012 0.012 0.001 1 0 no 0.103 0 0
1 158 LEU QD 2 no 100.0 100.0 12.958 12.959 0.001 29 6 no 0.072 0 0
1 159 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 161 LEU QD 6 no 90.0 99.8 1.095 1.097 0.003 23 5 no 0.121 0 0
1 162 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 162 LEU QD 7 no 100.0 100.0 5.603 5.604 0.001 23 9 no 0.077 0 0
1 163 VAL QG 19 no 100.0 100.0 1.287 1.287 0.000 10 0 no 0.050 0 0
1 168 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 168 LEU QD 26 no 100.0 57.0 0.001 0.002 0.001 8 4 no 0.156 0 0
1 169 GLU QG 74 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.260 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 3:06:48 PM GMT (wattos1)