Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
388786 | 1n91 RC | 5596 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n91
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 10
_Stereo_assign_list.Total_e_low_states 0.123
_Stereo_assign_list.Total_e_high_states 2.742
_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 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 SER QB 70 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 8 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 11 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 11 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 12 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ASP QB 27 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.093 0 0
1 14 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 17 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.016 0 0
1 17 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QB 100 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.130 0 0
1 18 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 18 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 3 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 20 TYR QB 41 no 0.0 0.0 0.000 0.005 0.005 10 0 no 0.106 0 0
1 21 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 22 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 22 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0
1 27 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ASP QB 38 no 0.0 0.0 0.000 0.034 0.034 10 0 no 0.234 0 0
1 29 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 30 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 32 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 HIS QB 64 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.168 0 0
1 35 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ASP QB 62 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.082 0 0
1 37 GLU QB 25 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.067 0 0
1 37 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 39 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QD 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 39 LYS QE 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.002 0 0
1 39 LYS QG 61 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 40 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 42 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 103 no 90.0 100.0 0.817 0.817 0.000 6 4 no 0.000 0 0
1 45 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.030 0 0
1 45 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 47 VAL QG 45 no 80.0 100.0 0.817 0.818 0.000 10 2 no 0.041 0 0
1 48 ASP QB 73 no 100.0 99.4 0.485 0.488 0.003 8 2 no 0.085 0 0
1 49 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 72 no 10.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 50 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.005 0 0
1 50 GLN QG 16 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 52 ASN QB 28 no 100.0 99.4 0.485 0.488 0.003 12 2 no 0.085 0 0
1 52 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 54 HIS QB 15 no 100.0 0.0 0.000 0.005 0.005 14 0 no 0.204 0 0
1 55 LEU QB 23 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.115 0 0
1 55 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LYS QG 14 no 0.0 0.0 0.000 0.003 0.003 14 0 no 0.110 0 0
1 58 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 59 LEU QB 13 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.092 0 0
1 61 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 62 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 62 GLN QG 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 63 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.035 0 0
1 64 ARG QB 21 no 90.0 0.0 0.000 0.010 0.010 12 0 no 0.151 0 0
1 64 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 67 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 LYS QG 11 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 68 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 69 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 69 GLN QE 89 no 30.0 95.2 0.013 0.014 0.001 6 0 no 0.068 0 0
1 69 GLN QG 6 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 72 ILE QG 33 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.080 0 0
1 73 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 74 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 75 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 76 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 77 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.056 0 0
1 77 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 GLY QA 85 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0
1 79 ARG QB 20 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.116 0 0
1 79 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LYS QB 2 no 90.0 0.0 0.000 0.003 0.003 20 0 no 0.086 0 0
1 81 LYS QD 5 no 0.0 0.0 0.000 0.011 0.011 16 0 no 0.197 0 0
1 81 LYS QE 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.026 0 0
1 81 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ILE QG 4 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.034 0 0
1 84 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 ASN QB 30 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 87 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 88 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 88 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 89 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 90 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 90 GLN QG 8 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.040 0 0
1 91 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.025 0 0
1 92 PRO QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 92 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 93 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 93 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 98 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 100 ASN QB 80 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0
1 100 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 101 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 102 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 HIS QB 78 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
stop_
save_