Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
468599 | 1a5j RC | 4114 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a5j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 2.380
_Stereo_assign_list.Total_e_high_states 65.689
_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 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 PRO QD 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 4 ASP QB 81 no 100.0 78.1 0.057 0.073 0.016 4 0 no 0.443 0 0
1 5 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 VAL QG 41 no 9.4 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 7 LYS QB 79 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.227 0 0
1 8 GLY QA 49 no 100.0 0.0 0.000 0.012 0.012 6 4 no 0.161 0 0
1 9 PRO QB 121 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.211 0 0
1 9 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 10 TRP QB 52 no 100.0 89.5 1.159 1.295 0.136 5 0 no 0.498 0 0
1 12 LYS QB 91 no 100.0 100.0 0.479 0.479 0.000 3 0 no 0.058 0 0
1 12 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 119 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.222 0 0
1 13 GLU QG 78 no 0.0 0.0 0.000 0.045 0.045 4 0 no 0.378 0 0
1 14 GLU QB 40 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.257 0 0
1 14 GLU QG 39 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.284 0 0
1 15 ASP QB 77 no 62.5 80.1 0.126 0.158 0.031 4 0 no 0.492 0 0
1 16 GLN QB 76 no 100.0 87.9 0.504 0.574 0.069 4 0 no 0.452 0 0
1 16 GLN QG 38 no 100.0 0.0 0.000 0.033 0.033 6 0 no 0.239 0 0
1 17 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 17 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 VAL QG 7 no 100.0 100.0 1.188 1.188 0.000 12 1 no 0.000 0 0
1 19 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 74 no 100.0 100.0 0.026 0.026 0.000 4 0 no 0.000 0 0
1 21 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 22 VAL QG 2 no 12.5 100.0 0.010 0.010 0.000 16 1 no 0.000 0 0
1 23 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 24 LYS QB 29 no 62.5 76.5 0.017 0.022 0.005 7 2 no 0.196 0 0
1 24 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 LYS QE 123 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.070 0 0
1 24 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 TYR QB 21 no 100.0 100.0 0.541 0.541 0.000 8 2 no 0.003 0 0
1 25 TYR QD 90 no 100.0 100.0 6.469 6.469 0.000 3 0 no 0.028 0 0
1 25 TYR QE 43 no 100.0 100.0 36.637 36.640 0.004 6 2 no 0.127 0 0
1 26 GLY QA 72 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.248 0 0
1 28 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 29 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.053 0 0
1 29 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 TRP QB 51 no 100.0 94.0 0.132 0.141 0.008 5 0 no 0.262 0 0
1 32 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 ILE QG 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.117 0 0
1 35 LYS QB 37 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.257 0 0
1 36 HIS QB 70 no 100.0 100.0 0.070 0.070 0.000 4 0 no 0.000 0 0
1 37 LEU QD 3 no 65.6 100.0 0.016 0.016 0.000 16 4 no 0.000 0 0
1 38 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.088 0 0
1 39 GLY QA 114 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.159 0 0
1 40 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 40 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 41 LEU QB 68 no 100.0 98.4 1.508 1.533 0.025 4 0 no 0.295 0 0
1 41 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QB 67 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.236 0 0
1 45 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ARG QG 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.119 0 0
1 47 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.040 0 0
1 49 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 HIS QB 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.171 0 0
1 51 ASN QB 47 no 100.0 0.0 0.000 0.131 0.131 6 4 no 0.425 0 0
1 51 ASN QD 12 no 0.0 0.0 0.000 0.074 0.074 12 8 no 0.493 0 0
1 56 GLU QB 107 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.278 0 0
1 56 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 63 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.150 0 0
1 60 SER QB 62 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.199 0 0
1 62 TRP QB 34 no 100.0 90.5 0.670 0.741 0.071 6 0 no 0.367 0 0
1 64 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QB 88 no 100.0 100.0 0.508 0.508 0.000 3 0 no 0.000 0 0
1 66 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 67 ASP QB 20 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.089 0 0
1 68 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 68 ARG QD 59 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.105 0 0
1 68 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 69 ILE QG 58 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.124 0 0
1 70 ILE QG 103 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.264 0 0
1 71 PHE QB 19 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.106 0 0
1 71 PHE QE 126 yes 75.0 83.5 2.451 2.937 0.486 1 0 yes 1.891 6 7
1 74 HIS QB 32 no 100.0 99.6 0.003 0.003 0.000 6 0 no 0.119 0 0
1 75 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
1 76 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 77 LEU QB 28 no 100.0 98.1 0.979 0.998 0.019 7 0 no 0.226 0 0
1 77 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 78 GLY QA 101 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.159 0 0
1 79 ASN QB 46 no 100.0 0.0 0.000 0.051 0.051 6 4 no 0.297 0 0
1 79 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.093 0 0
1 80 ARG QB 56 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.258 0 0
1 80 ARG QG 18 no 100.0 0.0 0.000 0.116 0.116 8 0 no 0.492 0 0
1 81 TRP QB 6 no 100.0 97.7 4.498 4.602 0.104 12 0 no 0.250 0 0
1 84 ILE QG 55 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.206 0 0
1 86 LYS QB 27 no 75.0 10.5 0.004 0.039 0.035 7 0 no 0.234 0 0
1 86 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 88 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QB 124 no 90.6 87.6 0.177 0.202 0.025 1 0 no 0.360 0 0
1 91 ARG QB 8 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.277 0 0
1 91 ARG QD 82 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.159 0 0
1 94 ASN QB 23 no 0.0 0.0 0.000 0.041 0.041 8 4 no 0.246 0 0
1 94 ASN QD 22 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.152 0 0
1 96 VAL QG 1 no 100.0 100.0 1.642 1.642 0.000 30 4 no 0.000 0 0
1 97 LYS QB 54 no 100.0 0.0 0.000 0.041 0.041 4 0 no 0.258 0 0
1 97 LYS QD 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
1 97 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
1 98 ASN QB 10 no 100.0 0.0 0.000 0.062 0.062 12 4 no 0.264 0 0
1 98 ASN QD 45 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.067 0 0
1 99 HIS QB 31 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.240 0 0
1 100 TRP QB 16 no 100.0 91.9 1.014 1.104 0.089 8 0 no 0.303 0 0
1 101 ASN QB 9 no 100.0 93.5 2.415 2.583 0.168 12 4 no 0.332 0 0
1 101 ASN QD 11 no 100.0 0.0 0.000 0.008 0.008 12 8 no 0.127 0 0
1 102 SER QB 98 no 0.0 0.0 0.000 0.061 0.061 2 0 no 0.252 0 0
1 104 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.054 0 0
1 105 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 106 ARG QB 96 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.279 0 0
1 107 LYS QB 95 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.464 0 0
1 107 LYS QG 94 no 0.0 0.0 0.000 0.058 0.058 2 0 no 0.354 0 0
1 108 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
stop_
save_