NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469156 |
2aby   |
6755 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aby
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.796
_Stereo_assign_list.Total_e_high_states 54.005
_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 27 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.091 0 0
1 27 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 32 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.124 0 0
1 37 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.084 0 0
1 38 ASP QB 92 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.255 0 0
1 39 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 41 LEU QB 9 no 100.0 99.6 2.499 2.509 0.010 11 5 no 0.179 0 0
1 41 LEU QD 12 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.115 0 0
1 42 VAL QG 3 no 100.0 0.0 0.000 0.005 0.005 14 2 no 0.121 0 0
1 43 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 45 LEU QB 8 no 100.0 99.7 3.175 3.183 0.009 11 3 no 0.179 0 0
1 45 LEU QD 4 no 100.0 100.0 2.807 2.807 0.000 13 4 no 0.020 0 0
1 48 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 54 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QG 87 no 100.0 99.9 0.956 0.956 0.001 2 0 no 0.055 0 0
1 55 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 56 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 59 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 59 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 63 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 65 VAL QG 11 no 100.0 0.0 0.000 0.446 0.446 10 2 no 0.548 0 5
1 66 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 83 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.242 0 0
1 68 TYR QB 97 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 71 LYS QB 21 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.181 0 0
1 71 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 73 PHE QB 36 no 100.0 100.0 0.548 0.548 0.000 5 0 no 0.017 0 0
1 74 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QD 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 77 PHE QB 20 no 100.0 99.8 2.356 2.361 0.005 8 0 no 0.184 0 0
1 82 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 86 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 89 GLU QG 79 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.214 0 0
1 90 ARG QD 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.110 0 0
1 91 LYS QG 26 no 100.0 100.0 2.394 2.394 0.000 6 0 no 0.008 0 0
1 92 LYS QG 78 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 93 VAL QG 1 no 100.0 100.0 4.382 4.382 0.001 22 1 no 0.079 0 0
1 94 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QB 61 no 100.0 100.0 0.340 0.340 0.000 3 0 no 0.006 0 0
1 95 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PHE QB 14 no 100.0 100.0 1.885 1.885 0.001 9 1 no 0.087 0 0
1 98 ASP QB 44 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.126 0 0
1 99 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QB 24 no 100.0 100.0 0.673 0.673 0.000 7 5 no 0.000 0 0
1 102 ARG QD 15 no 100.0 100.0 1.100 1.100 0.000 9 4 no 0.010 0 0
1 102 ARG QG 38 no 100.0 100.0 0.525 0.525 0.000 5 1 no 0.000 0 0
1 103 MET QB 18 no 100.0 100.0 1.377 1.377 0.000 8 0 no 0.027 0 0
1 103 MET QG 17 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.093 0 0
1 104 GLN QB 35 no 100.0 100.0 0.544 0.544 0.000 5 0 no 0.000 0 0
1 105 TYR QB 37 no 100.0 98.5 0.681 0.692 0.011 5 1 no 0.216 0 0
1 106 SER QB 75 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.200 0 0
1 108 LEU QB 13 no 100.0 99.5 1.300 1.307 0.007 9 0 no 0.117 0 0
1 109 MET QB 7 no 100.0 99.9 6.162 6.166 0.004 11 1 no 0.097 0 0
1 113 HIS QB 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 114 ASP QB 16 no 100.0 94.8 1.564 1.649 0.085 8 0 no 0.542 0 3
1 115 LEU QB 31 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.188 0 0
1 115 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 116 LYS QE 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 118 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 123 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 VAL QG 5 no 100.0 100.0 5.767 5.767 0.000 12 0 no 0.024 0 0
1 127 LYS QB 10 no 100.0 100.0 0.513 0.513 0.000 10 0 no 0.011 0 0
1 129 VAL QG 2 no 100.0 98.5 10.414 10.571 0.157 22 6 no 0.400 0 0
1 131 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 131 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 132 GLU QG 66 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 133 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QD 6 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.114 0 0
1 136 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 139 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 PRO QD 34 no 100.0 100.0 1.246 1.246 0.000 5 0 no 0.000 0 0
1 142 GLN QB 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.178 0 0
1 144 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, June 4, 2024 9:33:34 AM GMT (wattos1)