NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415034 |
2d85   |
11133 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d85
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_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 0.025
_Stereo_assign_list.Total_e_high_states 328.240
_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 8 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 12 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 16 no 100.0 100.0 10.885 10.885 0.000 21 4 no 0.007 0 0
1 14 ASN QB 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 15 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 VAL QG 4 no 100.0 100.0 12.912 12.912 0.000 29 8 no 0.003 0 0
1 17 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 17 ASN QD 43 no 100.0 100.0 1.174 1.174 0.000 12 2 no 0.009 0 0
1 18 GLU QB 73 no 100.0 100.0 0.508 0.508 0.000 7 0 no 0.000 0 0
1 18 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 35 no 100.0 100.0 3.257 3.257 0.000 15 6 no 0.010 0 0
1 20 LEU QD 1 no 100.0 100.0 28.137 28.137 0.000 43 21 no 0.016 0 0
1 21 ARG QB 61 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.115 0 0
1 21 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 22 GLU QG 84 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.185 0 0
1 25 LYS QB 39 no 100.0 100.0 3.032 3.032 0.000 14 4 no 0.014 0 0
1 25 LYS QD 83 no 100.0 100.0 0.817 0.817 0.000 6 0 no 0.010 0 0
1 25 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 25 LYS QG 46 no 100.0 100.0 1.389 1.389 0.000 11 2 no 0.012 0 0
1 26 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 28 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 29 ILE QG 45 no 100.0 100.0 0.946 0.946 0.000 12 6 no 0.007 0 0
1 30 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PHE QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.122 0 0
1 33 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.006 0 0
1 35 PRO QB 95 no 100.0 100.0 2.139 2.139 0.000 5 2 no 0.007 0 0
1 35 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 36 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 37 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 40 SER QB 42 no 100.0 100.0 0.798 0.798 0.000 13 7 no 0.000 0 0
1 41 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 41 LEU QD 13 no 100.0 100.0 13.793 13.794 0.001 23 8 no 0.041 0 0
1 42 PRO QB 21 no 100.0 100.0 0.599 0.599 0.000 18 5 no 0.009 0 0
1 42 PRO QD 25 no 100.0 100.0 2.787 2.788 0.001 17 5 no 0.039 0 0
1 42 PRO QG 28 no 100.0 99.1 1.106 1.115 0.010 16 2 no 0.102 0 0
1 43 VAL QG 15 no 100.0 100.0 18.034 18.034 0.000 22 7 no 0.005 0 0
1 44 LEU QB 34 no 100.0 100.0 1.977 1.977 0.000 15 6 no 0.002 0 0
1 44 LEU QD 3 no 100.0 100.0 21.014 21.014 0.000 31 11 no 0.004 0 0
1 45 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 46 LEU QB 26 no 100.0 100.0 2.624 2.624 0.000 17 6 no 0.007 0 0
1 46 LEU QD 11 no 100.0 100.0 16.228 16.228 0.000 24 7 no 0.007 0 0
1 47 ILE QG 38 no 100.0 100.0 1.030 1.030 0.000 14 4 no 0.001 0 0
1 48 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 51 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 52 PRO QB 109 no 100.0 100.0 0.658 0.658 0.000 3 0 no 0.000 0 0
1 52 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 53 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 55 ILE QG 20 no 100.0 100.0 1.171 1.171 0.000 19 4 no 0.003 0 0
1 56 ASN QB 33 no 100.0 100.0 2.103 2.103 0.000 15 5 no 0.006 0 0
1 56 ASN QD 40 no 100.0 100.0 0.758 0.758 0.000 14 6 no 0.003 0 0
1 57 TYR QB 72 no 100.0 100.0 1.016 1.016 0.000 7 0 no 0.000 0 0
1 58 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 LEU QB 69 no 100.0 100.0 1.026 1.026 0.000 8 5 no 0.000 0 0
1 59 LEU QD 22 no 100.0 100.0 4.036 4.036 0.000 18 13 no 0.003 0 0
1 60 LEU QB 30 no 100.0 100.0 1.528 1.528 0.000 16 6 no 0.002 0 0
1 60 LEU QD 6 no 100.0 100.0 8.361 8.361 0.000 27 8 no 0.007 0 0
1 61 LYS QB 19 no 100.0 100.0 1.068 1.068 0.000 20 7 no 0.019 0 0
1 63 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 LEU QB 24 no 100.0 100.0 3.517 3.518 0.000 17 4 no 0.060 0 0
1 65 LEU QD 2 no 100.0 100.0 6.899 6.899 0.000 34 14 no 0.028 0 0
1 66 ASN QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 66 ASN QD 23 no 100.0 100.0 0.493 0.493 0.000 17 4 no 0.033 0 0
1 67 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 GLU QB 31 no 100.0 100.0 1.733 1.733 0.000 15 3 no 0.008 0 0
1 69 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 70 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.014 0 0
1 70 LYS QG 54 no 100.0 100.0 2.071 2.071 0.000 9 1 no 0.000 0 0
1 71 LEU QB 51 no 100.0 100.0 0.893 0.893 0.000 10 4 no 0.001 0 0
1 71 LEU QD 9 no 100.0 100.0 29.000 29.002 0.002 26 9 no 0.126 0 0
1 72 ASN QD 41 no 100.0 100.0 1.258 1.258 0.000 13 1 no 0.011 0 0
1 73 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 73 ASN QD 5 no 100.0 100.0 1.461 1.461 0.000 28 14 no 0.020 0 0
1 75 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.067 0 0
1 75 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 76 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 79 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 80 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 LYS QB 27 no 100.0 99.8 1.273 1.275 0.002 16 0 no 0.220 0 0
1 83 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 83 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 88 VAL QG 75 no 55.0 100.0 0.539 0.539 0.000 6 0 no 0.001 0 0
1 91 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 91 LEU QD 17 no 100.0 100.0 8.675 8.675 0.000 21 9 no 0.026 0 0
1 92 PRO QB 18 no 100.0 100.0 2.250 2.250 0.000 20 6 no 0.006 0 0
1 92 PRO QD 32 no 100.0 100.0 0.640 0.640 0.000 15 5 no 0.000 0 0
1 92 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.026 0 0
1 93 GLU QG 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 94 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 LEU QD 10 no 100.0 100.0 17.483 17.483 0.000 25 6 no 0.030 0 0
1 96 VAL QG 7 no 100.0 100.0 22.636 22.636 0.000 26 2 no 0.017 0 0
1 97 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0
1 98 VAL QG 14 no 100.0 100.0 14.384 14.384 0.000 22 4 no 0.063 0 0
1 99 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 100 PRO QG 47 no 100.0 100.0 3.197 3.197 0.000 10 0 no 0.016 0 0
1 102 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 102 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 VAL QG 8 no 100.0 100.0 28.373 28.373 0.000 26 4 no 0.018 0 0
1 104 MET QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 VAL QG 37 no 100.0 100.0 4.063 4.063 0.000 14 3 no 0.094 0 0
1 107 PHE QB 67 no 100.0 100.0 0.874 0.874 0.000 8 3 no 0.003 0 0
1 109 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 LEU QB 29 no 100.0 100.0 1.359 1.359 0.000 16 5 no 0.019 0 0
1 110 LEU QD 12 no 100.0 100.0 8.232 8.232 0.000 24 10 no 0.011 0 0
1 111 MET QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0
1 118 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 1:05:25 AM GMT (wattos1)