NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
387704 |
1mke   |
5554 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mke
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 21
_Stereo_assign_list.Total_e_low_states 0.070
_Stereo_assign_list.Total_e_high_states 0.070
_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 2 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 2 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0
1 3 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 3 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.018 0 0
1 4 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 5 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 5 PRO QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 6 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.030 0 0
1 7 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 9 VAL QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 13 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 13 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 15 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 18 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 19 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.057 0 0
1 43 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0
1 47 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 49 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 50 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 51 TYR QB 13 no 100.0 0.0 0.000 0.010 0.010 16 4 no 0.185 0 0
1 54 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 59 TRP QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 LYS QB 87 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 61 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 SER QB 33 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.092 0 0
1 65 GLY QA 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0
1 69 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 30 16 no 0.000 0 0
1 70 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 73 ASN QB 65 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.151 0 0
1 73 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 74 PRO QD 41 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.123 0 0
1 74 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QB 64 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.265 0 0
1 75 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 GLN QG 83 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.153 0 0
1 77 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 PHE QB 16 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.080 0 0
1 80 LEU QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 80 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 81 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 81 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 PHE QB 38 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.052 0 0
1 84 ASP QB 6 no 0.0 0.0 0.000 0.005 0.005 20 8 no 0.175 0 0
1 85 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 86 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 86 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 87 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLY QA 37 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.059 0 0
1 89 LYS QB 63 no 0.0 0.0 0.000 0.005 0.005 6 4 no 0.139 0 0
1 90 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 91 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 92 TRP QB 5 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 93 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 94 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 GLN QE 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.018 0 0
1 94 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 96 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.000 0 0
1 97 TYR QB 75 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 99 ASN QB 101 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 100 PHE QB 25 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.051 0 0
1 101 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 103 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 104 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.019 0 0
1 105 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 106 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.018 0 0
1 108 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 109 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 112 PHE QB 100 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 114 GLY QA 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.131 0 0
1 115 ASP QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 118 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 118 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 119 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 121 LEU QB 15 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.157 0 0
1 122 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 123 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 127 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLU QG 23 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.073 0 0
1 131 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LYS QG 22 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.074 0 0
1 133 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 134 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 134 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 136 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 138 ASP QB 31 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.086 0 0
1 139 LEU QB 47 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.238 0 0
1 139 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 140 LEU QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 140 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 4:54:50 PM GMT (wattos1)