Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395889 | 1s04 RC | 6045 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1s04
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_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 0.447
_Stereo_assign_list.Total_e_high_states 34.726
_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 1 MET QB 129 no 95.0 0.0 0.000 0.008 0.008 6 0 no 0.149 0 0
1 1 MET QG 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.098 0 0
1 2 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.066 0 0
1 3 TRP QB 24 no 100.0 81.6 0.059 0.072 0.013 21 4 no 0.177 0 0
1 4 GLU QB 115 no 100.0 97.1 0.151 0.156 0.005 7 0 no 0.201 0 0
1 4 GLU QG 89 no 0.0 0.0 0.000 0.018 0.018 10 4 no 0.338 0 0
1 5 MET QB 63 no 80.0 99.8 0.429 0.430 0.001 12 0 no 0.075 0 0
1 5 MET QG 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLY QA 80 no 30.0 84.2 0.004 0.004 0.001 10 0 no 0.072 0 0
1 7 LEU QB 32 no 100.0 97.7 0.700 0.717 0.017 19 8 no 0.216 0 0
1 7 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
1 8 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 GLN QG 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 84 no 100.0 92.9 0.673 0.724 0.052 10 2 no 0.370 0 0
1 11 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 LEU QB 93 no 100.0 95.2 0.056 0.059 0.003 9 0 no 0.117 0 0
1 12 LEU QD 1 no 100.0 100.0 0.590 0.590 0.000 64 30 no 0.000 0 0
1 14 LEU QB 26 no 100.0 100.0 0.725 0.725 0.000 20 4 no 0.000 0 0
1 14 LEU QD 10 no 100.0 100.0 0.107 0.107 0.000 34 12 no 0.000 0 0
1 15 ILE QG 107 no 85.0 99.8 0.371 0.372 0.001 8 1 no 0.070 0 0
1 16 LYS QB 34 no 100.0 96.1 0.095 0.099 0.004 18 8 no 0.136 0 0
1 16 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 16 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 17 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 18 ARG QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 19 LYS QB 150 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.130 0 0
1 19 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 20 LYS QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QD 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QB 116 no 100.0 100.0 0.012 0.012 0.000 7 2 no 0.000 0 0
1 21 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 23 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLY QA 57 no 25.0 96.0 0.069 0.072 0.003 13 3 no 0.177 0 0
1 25 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 ARG QD 126 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 26 LEU QB 155 no 100.0 99.6 1.795 1.802 0.008 3 0 no 0.140 0 0
1 26 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 54 21 no 0.000 0 0
1 27 TYR QB 71 no 65.0 100.0 0.856 0.856 0.000 11 1 no 0.010 0 0
1 28 ASP QB 56 no 100.0 99.8 0.079 0.079 0.000 13 3 no 0.034 0 0
1 29 GLU QB 106 no 100.0 100.0 0.104 0.104 0.000 8 1 no 0.000 0 0
1 29 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QB 92 no 30.0 99.1 0.073 0.073 0.001 9 0 no 0.073 0 0
1 32 ARG QD 79 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.083 0 0
1 32 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 GLN QB 78 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.092 0 0
1 33 GLN QE 162 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 33 GLN QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 34 ILE QG 100 no 100.0 95.1 0.051 0.054 0.003 8 0 no 0.114 0 0
1 35 LYS QB 117 no 100.0 100.0 0.106 0.106 0.000 7 4 no 0.000 0 0
1 35 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 PRO QB 167 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 PRO QD 20 no 100.0 100.0 2.379 2.379 0.000 22 10 no 0.000 0 0
1 37 GLY QA 111 no 55.0 100.0 0.083 0.083 0.000 8 2 no 0.000 0 0
1 38 ASP QB 110 no 100.0 0.0 0.000 0.014 0.014 8 2 no 0.285 0 0
1 39 VAL QG 8 no 100.0 100.0 0.385 0.385 0.000 37 14 no 0.000 0 0
1 40 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 41 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 26 22 no 0.066 0 0
1 42 PHE QB 22 no 100.0 0.0 0.000 0.021 0.021 22 12 no 0.401 0 0
1 43 GLU QB 23 no 100.0 100.0 0.982 0.982 0.000 21 4 no 0.029 0 0
1 43 GLU QG 29 no 100.0 0.0 0.000 0.008 0.008 20 12 no 0.146 0 0
1 44 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 58 no 100.0 99.7 0.139 0.140 0.000 13 8 no 0.084 0 0
1 46 LYS QB 41 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.194 0 0
1 46 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 47 LEU QB 70 no 100.0 0.0 0.000 0.005 0.005 12 6 no 0.106 0 0
1 47 LEU QD 2 no 100.0 100.0 0.536 0.536 0.000 61 24 no 0.000 0 0
1 48 LYS QB 16 no 100.0 96.1 0.138 0.144 0.006 25 7 no 0.143 0 0
1 48 LYS QD 50 no 100.0 0.0 0.000 0.005 0.005 14 6 no 0.143 0 0
1 48 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.050 0 0
1 48 LYS QG 30 no 100.0 0.0 0.000 0.178 0.178 20 14 no 0.724 0 4
1 49 VAL QG 9 no 100.0 100.0 1.958 1.958 0.000 36 4 no 0.000 0 0
1 50 ARG QB 18 no 100.0 99.1 0.707 0.714 0.007 23 7 no 0.209 0 0
1 50 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 51 VAL QG 6 no 100.0 100.0 2.561 2.561 0.000 41 5 no 0.000 0 0
1 52 LYS QB 31 no 100.0 100.0 1.649 1.649 0.000 19 6 no 0.040 0 0
1 52 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LYS QG 62 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.147 0 0
1 54 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.031 0 0
1 55 ARG QB 124 no 85.0 100.0 0.108 0.108 0.000 6 0 no 0.000 0 0
1 55 ARG QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 VAL QG 17 no 80.0 100.0 0.055 0.055 0.000 24 5 no 0.000 0 0
1 57 TYR QB 25 no 100.0 99.8 0.597 0.598 0.001 21 7 no 0.066 0 0
1 58 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ASN QD 154 no 60.0 100.0 0.279 0.279 0.000 3 0 no 0.000 0 0
1 59 SER QB 99 no 100.0 100.0 0.188 0.188 0.000 8 0 no 0.000 0 0
1 60 PHE QB 36 no 100.0 99.9 0.442 0.443 0.000 17 6 no 0.073 0 0
1 61 ARG QB 65 no 100.0 98.9 0.223 0.225 0.002 12 2 no 0.165 0 0
1 61 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 GLU QB 69 no 100.0 98.9 0.139 0.141 0.002 12 4 no 0.066 0 0
1 63 MET QB 19 no 100.0 99.6 3.153 3.165 0.012 23 10 no 0.177 0 0
1 64 LEU QB 49 no 100.0 99.9 1.610 1.612 0.002 14 5 no 0.098 0 0
1 64 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 65 GLU QB 98 no 95.0 98.7 0.146 0.147 0.002 8 0 no 0.070 0 0
1 65 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.094 0 0
1 66 LYS QB 60 no 15.0 100.0 0.001 0.001 0.000 12 0 no 0.000 0 0
1 66 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 GLY QA 74 no 100.0 100.0 0.041 0.041 0.000 11 4 no 0.000 0 0
1 69 LEU QB 64 no 100.0 100.0 0.374 0.374 0.000 12 2 no 0.025 0 0
1 69 LEU QD 3 no 100.0 100.0 0.828 0.828 0.000 54 14 no 0.000 0 0
1 70 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASN QB 38 no 100.0 100.0 0.410 0.411 0.000 16 4 no 0.038 0 0
1 71 ASN QD 90 no 35.0 100.0 0.098 0.098 0.000 10 6 no 0.000 0 0
1 72 VAL QG 7 no 100.0 100.0 1.020 1.020 0.000 39 10 no 0.000 0 0
1 73 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 73 LEU QD 13 no 100.0 100.0 1.398 1.398 0.000 30 10 no 0.000 0 0
1 74 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 74 PRO QG 153 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 GLY QA 159 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 76 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 26 14 no 0.000 0 0
1 77 LYS QB 105 no 100.0 100.0 0.295 0.295 0.000 8 1 no 0.000 0 0
1 77 LYS QG 122 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.103 0 0
1 78 SER QB 48 no 100.0 99.9 0.290 0.290 0.000 14 5 no 0.057 0 0
1 79 ILE QG 75 no 60.0 99.5 0.083 0.083 0.000 11 5 no 0.094 0 0
1 80 GLU QB 136 no 100.0 100.0 0.254 0.254 0.000 5 1 no 0.008 0 0
1 80 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 81 GLU QB 35 no 100.0 100.0 0.334 0.335 0.000 17 5 no 0.038 0 0
1 81 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 GLY QA 12 no 100.0 98.7 0.384 0.389 0.005 31 13 no 0.088 0 0
1 83 ILE QG 72 no 100.0 100.0 1.022 1.022 0.000 11 3 no 0.000 0 0
1 84 GLN QB 94 no 100.0 99.5 0.121 0.122 0.001 9 2 no 0.048 0 0
1 84 GLN QE 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 85 VAL QG 11 no 95.0 100.0 0.353 0.353 0.000 31 9 no 0.000 0 0
1 86 TYR QB 54 no 100.0 99.0 0.200 0.201 0.002 13 0 no 0.168 0 0
1 87 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 87 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 88 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 88 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 90 TYR QB 73 no 90.0 99.6 0.029 0.029 0.000 11 4 no 0.036 0 0
1 91 ASP QB 53 no 100.0 96.5 0.241 0.250 0.009 13 0 no 0.191 0 0
1 92 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLU QB 140 no 100.0 99.9 0.037 0.037 0.000 4 0 no 0.024 0 0
1 93 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QB 37 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.147 0 0
1 94 LYS QG 45 no 100.0 0.0 0.000 0.004 0.004 14 2 no 0.117 0 0
1 95 GLU QB 55 no 100.0 99.6 0.058 0.058 0.000 13 2 no 0.049 0 0
1 95 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 96 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 97 LYS QB 27 no 100.0 100.0 0.046 0.046 0.000 20 6 no 0.000 0 0
1 97 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 97 LYS QE 47 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.102 0 0
1 97 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 98 TYR QB 66 no 100.0 99.6 0.095 0.095 0.000 12 3 no 0.080 0 0
1 99 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 100 VAL QG 5 no 90.0 100.0 0.068 0.068 0.000 50 15 no 0.000 0 0
1 101 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 103 ILE QG 134 no 50.0 99.9 0.041 0.041 0.000 5 0 no 0.029 0 0
1 104 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 105 ILE QG 81 no 70.0 99.6 0.574 0.576 0.002 10 2 no 0.078 0 0
1 107 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 107 PRO QD 59 no 25.0 100.0 0.014 0.014 0.000 12 0 no 0.000 0 0
1 107 PRO QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 109 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 TYR QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
stop_
save_