Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520085 | 2lba RC | 17551 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lba
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_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 0.033
_Stereo_assign_list.Total_e_high_states 217.014
_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 7 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLY QA 17 no 100.0 99.8 0.491 0.492 0.001 15 5 no 0.057 0 0
1 10 LYS QB 52 no 100.0 100.0 2.737 2.737 0.000 9 2 no 0.018 0 0
1 10 LYS QG 11 no 100.0 100.0 2.368 2.368 0.000 16 2 no 0.035 0 0
1 11 TYR QB 39 no 100.0 100.0 1.300 1.300 0.000 11 3 no 0.020 0 0
1 12 GLU QB 67 no 100.0 100.0 7.525 7.526 0.000 8 3 no 0.016 0 0
1 12 GLU QG 27 no 100.0 100.0 3.946 3.946 0.000 13 2 no 0.020 0 0
1 13 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 29 no 100.0 100.0 2.842 2.842 0.000 12 0 no 0.008 0 0
1 14 GLU QG 33 no 100.0 99.9 0.570 0.571 0.001 12 2 no 0.042 0 0
1 15 SER QB 92 no 5.0 0.0 0.000 0.001 0.001 6 2 no 0.043 0 0
1 16 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 17 GLU QB 19 no 100.0 99.8 1.902 1.905 0.003 14 2 no 0.068 0 0
1 17 GLU QG 42 no 100.0 100.0 0.683 0.683 0.000 10 1 no 0.015 0 0
1 18 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 19 TYR QB 70 no 100.0 100.0 0.875 0.875 0.000 7 0 no 0.019 0 0
1 20 ASP QB 94 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.059 0 0
1 21 ASP QB 16 no 100.0 100.0 1.629 1.630 0.001 15 4 no 0.045 0 0
1 22 PHE QB 8 no 100.0 100.0 2.626 2.626 0.000 17 5 no 0.021 0 0
1 23 VAL QG 2 no 100.0 100.0 19.883 19.884 0.001 33 9 no 0.045 0 0
1 24 LYS QB 53 no 100.0 100.0 9.286 9.287 0.000 9 5 no 0.027 0 0
1 24 LYS QG 40 no 100.0 100.0 2.214 2.214 0.000 11 4 no 0.028 0 0
1 25 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 26 ILE QG 36 no 100.0 100.0 0.857 0.857 0.000 11 0 no 0.002 0 0
1 27 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 6 no 100.0 100.0 5.165 5.165 0.000 21 6 no 0.030 0 0
1 28 LEU QD 49 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.060 0 0
1 29 PRO QB 48 no 100.0 100.0 3.694 3.694 0.000 10 2 no 0.017 0 0
1 29 PRO QD 18 no 100.0 100.0 3.681 3.681 0.000 15 8 no 0.004 0 0
1 29 PRO QG 51 no 100.0 100.0 2.413 2.414 0.001 9 2 no 0.037 0 0
1 31 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LYS QB 96 no 100.0 100.0 2.518 2.519 0.000 5 1 no 0.041 0 0
1 32 LYS QG 66 no 100.0 100.0 1.507 1.507 0.000 8 3 no 0.028 0 0
1 33 ILE QG 13 no 100.0 100.0 2.550 2.550 0.000 16 3 no 0.010 0 0
1 34 GLU QB 69 no 100.0 100.0 1.009 1.009 0.000 7 0 no 0.000 0 0
1 35 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 35 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 36 GLY QA 97 no 100.0 100.0 3.136 3.136 0.000 5 2 no 0.025 0 0
1 37 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QB 65 no 100.0 99.5 0.162 0.163 0.001 8 2 no 0.107 0 0
1 38 ASN QD 114 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.107 0 0
1 39 CYS QB 64 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.051 0 0
1 40 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 42 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.025 0 0
1 44 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 44 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 1 no 100.0 100.0 46.236 46.237 0.001 48 4 no 0.057 0 0
1 48 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 49 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 12 no 100.0 100.0 2.146 2.147 0.000 16 3 no 0.016 0 0
1 50 ASN QD 38 no 100.0 100.0 3.310 3.311 0.000 11 1 no 0.030 0 0
1 51 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.093 0 0
1 52 PHE QB 47 no 100.0 100.0 0.337 0.337 0.000 10 2 no 0.002 0 0
1 54 TRP QB 37 no 100.0 100.0 0.908 0.908 0.000 11 1 no 0.015 0 0
1 56 GLN QB 24 no 100.0 100.0 2.246 2.246 0.000 13 0 no 0.022 0 0
1 56 GLN QE 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 56 GLN QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 HIS QB 15 no 100.0 100.0 2.204 2.204 0.000 15 4 no 0.014 0 0
1 58 PHE QB 20 no 100.0 100.0 1.120 1.120 0.000 14 3 no 0.017 0 0
1 59 PRO QB 80 no 100.0 100.0 1.331 1.332 0.000 6 0 no 0.041 0 0
1 59 PRO QD 9 no 100.0 100.0 1.092 1.093 0.000 16 0 no 0.032 0 0
1 61 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 ARG QB 63 no 100.0 100.0 2.860 2.860 0.000 8 2 no 0.014 0 0
1 62 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ARG QG 86 no 100.0 100.0 1.213 1.213 0.000 6 1 no 0.037 0 0
1 66 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 68 PHE QB 31 no 100.0 100.0 2.936 2.936 0.000 12 1 no 0.028 0 0
1 70 ILE QG 26 no 100.0 100.0 0.644 0.644 0.000 13 2 no 0.016 0 0
1 71 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 72 LYS QB 10 no 100.0 100.0 3.610 3.610 0.000 16 1 no 0.028 0 0
1 72 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 75 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 77 GLU QB 46 no 100.0 100.0 1.943 1.944 0.000 10 2 no 0.024 0 0
1 77 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.025 0 0
1 79 MET QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 82 ARG QB 44 no 100.0 100.0 4.900 4.902 0.002 10 2 no 0.076 0 0
1 82 ARG QD 32 no 100.0 99.9 1.996 1.998 0.002 12 2 no 0.076 0 0
1 82 ARG QG 77 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.039 0 0
1 83 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 83 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PHE QB 76 no 100.0 100.0 2.093 2.094 0.001 6 0 no 0.039 0 0
1 85 LYS QG 75 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 88 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 24 0 no 0.027 0 0
1 89 LYS QB 28 no 100.0 100.0 2.187 2.187 0.000 12 0 no 0.016 0 0
1 89 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0
1 90 MET QB 14 no 100.0 100.0 3.797 3.798 0.001 15 1 no 0.033 0 0
1 90 MET QG 3 no 100.0 100.0 3.590 3.590 0.000 26 3 no 0.015 0 0
1 91 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 95 no 100.0 100.0 0.704 0.704 0.000 5 1 no 0.000 0 0
1 93 GLY QA 50 no 100.0 100.0 3.238 3.238 0.000 9 2 no 0.008 0 0
1 94 LYS QB 30 no 100.0 100.0 6.493 6.494 0.001 12 1 no 0.075 0 0
1 94 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 23 no 100.0 100.0 0.393 0.393 0.000 13 0 no 0.000 0 0
1 96 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 98 ASP QB 35 no 100.0 99.9 0.490 0.491 0.001 11 0 no 0.038 0 0
1 99 PHE QB 22 no 100.0 100.0 3.967 3.967 0.000 14 7 no 0.021 0 0
1 100 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0
1 100 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 100 PRO QG 112 no 100.0 100.0 0.211 0.211 0.000 4 1 no 0.016 0 0
1 101 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 102 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 HIS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QB 43 no 100.0 100.0 2.195 2.196 0.000 10 2 no 0.036 0 0
1 107 GLU QG 5 no 100.0 100.0 2.346 2.346 0.001 21 4 no 0.037 0 0
1 108 ILE QG 57 no 100.0 100.0 0.709 0.709 0.000 8 0 no 0.014 0 0
1 111 GLY QA 71 no 100.0 100.0 1.872 1.872 0.000 7 1 no 0.027 0 0
1 112 LYS QB 62 no 100.0 100.0 2.377 2.377 0.000 8 1 no 0.033 0 0
1 112 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 113 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 116 ILE QG 25 no 100.0 100.0 1.225 1.225 0.000 13 1 no 0.029 0 0
1 117 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 120 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 123 VAL QG 54 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.046 0 0
1 124 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 125 LYS QB 21 no 100.0 100.0 3.220 3.221 0.001 14 4 no 0.050 0 0
1 125 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 126 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 129 LYS QB 72 no 100.0 100.0 1.273 1.273 0.000 6 0 no 0.027 0 0
1 129 LYS QG 61 no 100.0 100.0 0.857 0.857 0.000 8 1 no 0.028 0 0
1 130 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 131 ILE QG 7 no 100.0 100.0 5.141 5.141 0.000 17 3 no 0.017 0 0
stop_
save_