NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628527 |
5wah   |
30313 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wah
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_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 0.230
_Stereo_assign_list.Total_e_high_states 89.470
_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 13 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QG 53 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 20 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 LEU QD 6 no 100.0 0.0 0.000 0.022 0.022 28 10 no 0.337 0 0
1 22 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LYS QB 36 no 20.0 98.5 0.137 0.140 0.002 7 0 no 0.156 0 0
1 25 LYS QD 23 no 100.0 0.0 0.000 0.017 0.017 10 2 no 0.257 0 0
1 25 LYS QE 35 no 100.0 0.0 0.000 0.030 0.030 8 6 no 0.337 0 0
1 25 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 26 ASN QD 50 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.117 0 0
1 27 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ASN QD 111 no 95.0 99.9 0.507 0.508 0.001 1 0 no 0.116 0 0
1 28 LEU QB 26 no 25.0 100.0 0.026 0.026 0.000 9 2 no 0.000 0 0
1 28 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.060 0 0
1 29 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 29 LYS QD 21 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.124 0 0
1 29 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 29 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASN QD 110 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ASP QB 17 no 100.0 100.0 0.429 0.429 0.000 11 0 no 0.000 0 0
1 32 VAL QG 2 no 100.0 100.0 19.914 19.921 0.006 51 11 no 0.146 0 0
1 33 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0
1 34 ASN QB 48 no 100.0 100.0 0.651 0.651 0.000 6 0 no 0.000 0 0
1 34 ASN QD 105 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 36 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QB 11 no 15.0 100.0 0.054 0.054 0.000 17 8 no 0.000 0 0
1 37 LEU QD 1 no 100.0 99.8 10.050 10.073 0.023 59 14 no 0.187 0 0
1 38 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.153 0 0
1 41 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 41 GLN QE 58 no 5.0 67.7 0.001 0.001 0.000 5 2 no 0.095 0 0
1 42 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QE 22 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.113 0 0
1 42 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASN QB 74 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.159 0 0
1 43 ASN QD 86 no 75.0 99.9 0.345 0.346 0.000 3 0 no 0.052 0 0
1 44 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 45 PHE QB 12 no 100.0 99.9 0.001 0.001 0.000 15 4 no 0.084 0 0
1 46 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QE 34 no 100.0 0.0 0.000 0.015 0.015 8 6 no 0.227 0 0
1 48 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 48 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 51 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 55 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QD 4 no 100.0 99.9 4.582 4.586 0.004 35 9 no 0.137 0 0
1 59 LEU QB 18 no 100.0 100.0 0.403 0.403 0.000 11 3 no 0.000 0 0
1 59 LEU QD 9 no 100.0 100.0 2.599 2.599 0.000 19 5 no 0.014 0 0
1 60 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.084 0 0
1 61 LEU QB 13 no 100.0 100.0 0.000 0.000 0.000 13 5 no 0.011 0 0
1 61 LEU QD 3 no 100.0 100.0 13.304 13.304 0.000 48 7 no 0.027 0 0
1 62 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASN QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0
1 63 ASN QD 99 no 75.0 98.8 0.132 0.134 0.002 2 0 no 0.131 0 0
1 64 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 GLN QE 37 no 70.0 100.0 0.332 0.332 0.000 7 4 no 0.000 0 0
1 64 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASN QB 66 no 35.0 100.0 0.032 0.032 0.000 4 0 no 0.000 0 0
1 66 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 69 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 69 ASN QD 57 no 100.0 100.0 0.801 0.801 0.000 5 1 no 0.000 0 0
1 70 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 70 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 70 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LEU QD 8 no 100.0 100.0 3.077 3.077 0.000 23 8 no 0.034 0 0
1 72 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 72 LEU QD 5 no 100.0 99.6 16.090 16.159 0.069 33 6 no 0.307 0 0
1 73 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 74 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.063 0 0
1 75 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLN QE 55 no 65.0 93.8 0.106 0.113 0.007 6 2 no 0.203 0 0
1 76 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.058 0 0
1 77 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 79 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 VAL QG 7 no 100.0 100.0 15.664 15.669 0.005 25 3 no 0.197 0 0
1 81 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 27 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.136 0 0
1 82 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 87 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QB 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.190 0 0
1 92 LEU QB 87 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.191 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 8, 2024 10:40:47 PM GMT (wattos1)