NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438984 |
2k5r   |
15847 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.260
_Stereo_assign_list.Total_e_high_states 247.743
_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 1 MET QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASP QB 45 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.074 0 0
1 3 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 3 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 4 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 4 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 32 no 100.0 99.9 1.500 1.501 0.001 10 4 no 0.074 0 0
1 5 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 HIS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 9 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 LEU QD 28 no 100.0 100.0 4.507 4.508 0.001 10 2 no 0.124 0 0
1 10 CYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 17 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 LEU QD 3 no 100.0 76.3 11.892 15.581 3.689 32 11 yes 1.822 6 8
1 19 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 13 no 100.0 100.0 2.327 2.328 0.001 17 3 no 0.074 0 0
1 21 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 21 LEU QD 2 no 100.0 100.0 4.428 4.428 0.000 36 10 no 0.020 0 0
1 22 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 23 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 24 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.010 0 0
1 26 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.005 0 0
1 26 LEU QD 4 no 100.0 100.0 7.801 7.801 0.000 29 8 no 0.039 0 0
1 27 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QG 22 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.161 0 0
1 29 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 LEU QD 10 no 100.0 99.6 6.207 6.233 0.026 21 6 no 0.718 0 1
1 30 ASN QB 37 no 15.0 100.0 0.014 0.014 0.000 8 0 no 0.000 0 0
1 30 ASN QD 11 no 100.0 100.0 2.692 2.693 0.001 20 7 no 0.087 0 0
1 31 LYS QB 39 no 100.0 100.0 4.604 4.605 0.001 8 1 no 0.087 0 0
1 31 LYS QE 63 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.161 0 0
1 31 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 VAL QG 15 no 100.0 100.0 5.723 5.723 0.000 16 2 no 0.016 0 0
1 35 SER QB 24 no 100.0 99.8 0.457 0.458 0.001 11 1 no 0.058 0 0
1 38 VAL QG 1 no 100.0 100.0 15.716 15.716 0.001 36 5 no 0.053 0 0
1 39 GLN QB 48 no 85.0 100.0 1.465 1.466 0.001 7 2 no 0.062 0 0
1 39 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 40 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 40 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 131 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.062 0 0
1 44 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 26 no 100.0 100.0 0.076 0.076 0.000 10 0 no 0.000 0 0
1 46 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 47 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 47 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 48 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 49 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 50 LEU QB 44 no 75.0 100.0 0.086 0.086 0.000 8 4 no 0.000 0 0
1 50 LEU QD 7 no 100.0 100.0 5.657 5.658 0.000 27 10 no 0.029 0 0
1 51 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 52 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0
1 54 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LEU QD 8 no 100.0 100.0 10.423 10.425 0.001 27 11 no 0.065 0 0
1 55 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 59 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 60 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 60 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 61 GLN QB 16 no 70.0 10.8 0.412 3.800 3.388 16 3 yes 1.592 3 3
1 61 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 5 no 100.0 78.0 14.956 19.179 4.223 27 5 yes 1.773 3 6
1 63 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 PHE QD 14 yes 85.0 84.7 27.849 32.867 5.017 17 8 yes 3.192 15 27
1 63 PHE QE 25 yes 85.0 84.2 20.681 24.571 3.890 11 4 yes 3.322 14 18
1 64 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 65 ILE QG 21 no 100.0 99.9 0.702 0.703 0.000 12 3 no 0.067 0 0
1 66 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 ASP QB 23 no 100.0 99.9 0.633 0.634 0.001 11 0 no 0.069 0 0
1 68 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 69 ILE QG 34 no 100.0 100.0 0.603 0.603 0.000 8 0 no 0.000 0 0
1 70 PRO QB 46 no 100.0 100.0 1.195 1.195 0.000 8 6 no 0.048 0 0
1 70 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PRO QG 130 no 70.0 100.0 0.524 0.524 0.000 2 2 no 0.047 0 0
1 71 VAL QG 6 no 100.0 82.0 28.010 34.158 6.147 27 10 yes 3.033 3 3
1 72 LEU QB 84 no 100.0 100.0 0.057 0.057 0.000 4 2 no 0.000 0 0
1 72 LEU QD 9 no 100.0 99.8 12.697 12.718 0.022 27 17 no 0.047 0 0
1 73 LEU QB 12 no 65.0 100.0 0.727 0.727 0.000 18 8 no 0.037 0 0
1 73 LEU QD 17 no 100.0 100.0 1.220 1.220 0.000 13 6 no 0.020 0 0
1 74 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 75 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 78 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 81 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ILE QG 18 no 100.0 99.9 0.326 0.327 0.000 12 0 no 0.089 0 0
1 85 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 86 PHE QD 19 no 95.0 96.7 24.316 25.155 0.839 12 1 yes 2.720 4 8
1 87 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 88 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 89 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QB 92 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. Tuesday, May 28, 2024 8:23:59 PM GMT (wattos1)