Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564894 | 4bf8 RC | 19100 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4bf8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 6.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 7.001
_Stereo_assign_list.Total_e_high_states 94.584
_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 5 LYS QB 92 no 25.0 81.8 0.019 0.023 0.004 6 2 no 0.218 0 0
1 5 LYS QG 125 no 8.3 100.0 0.005 0.005 0.000 2 1 no 0.000 0 0
1 6 PRO QB 67 no 100.0 100.0 0.093 0.093 0.000 9 4 no 0.000 0 0
1 6 PRO QD 87 no 100.0 100.0 0.024 0.024 0.000 7 3 no 0.369 0 0
1 7 LYS QB 26 no 83.3 37.6 0.110 0.293 0.183 13 4 yes 1.159 1 3
1 7 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 9 LYS QB 95 no 91.7 81.4 0.148 0.183 0.034 6 3 no 0.639 0 1
1 9 LYS QG 94 no 83.3 76.7 0.005 0.007 0.002 6 3 no 0.228 0 0
1 10 LEU QB 25 no 100.0 100.0 0.053 0.053 0.000 13 2 no 0.000 0 0
1 10 LEU QD 97 no 100.0 100.0 1.485 1.485 0.000 6 5 no 0.000 0 0
1 11 LEU QB 52 no 100.0 100.0 0.847 0.847 0.000 10 4 no 0.000 0 0
1 11 LEU QD 28 no 100.0 100.0 1.594 1.594 0.000 13 5 no 0.000 0 0
1 12 GLU QB 45 no 66.7 82.3 0.451 0.548 0.097 11 3 yes 0.950 0 8
1 12 GLU QG 62 no 50.0 11.4 0.011 0.101 0.089 9 3 no 0.809 0 1
1 13 GLY QA 101 no 100.0 99.5 0.001 0.001 0.000 5 0 no 0.108 0 0
1 14 GLY QA 51 no 100.0 99.9 3.174 3.176 0.002 10 4 no 0.078 0 0
1 18 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 GLU QG 119 no 16.7 63.7 0.011 0.018 0.007 3 1 no 0.280 0 0
1 19 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QB 85 no 41.7 62.1 0.112 0.180 0.068 7 2 no 0.508 0 1
1 20 ARG QG 137 no 50.0 2.0 0.003 0.128 0.125 1 1 no 0.640 0 3
1 23 GLY QA 75 no 100.0 99.7 1.074 1.077 0.003 8 0 no 0.112 0 0
1 24 LYS QB 78 no 75.0 48.4 0.045 0.092 0.048 8 2 no 0.711 0 3
1 24 LYS QG 111 no 91.7 98.7 0.024 0.024 0.000 4 2 no 0.388 0 0
1 25 GLY QA 110 no 8.3 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 26 PRO QB 19 yes 100.0 99.9 0.944 0.944 0.001 16 8 no 0.058 0 0
1 26 PRO QD 57 no 16.7 100.0 0.012 0.012 0.000 10 8 no 0.000 0 0
1 26 PRO QG 136 no 16.7 8.8 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 HIS QB 37 no 83.3 99.0 0.176 0.178 0.002 12 3 no 0.098 0 0
1 29 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 LYS QB 84 no 100.0 62.5 0.017 0.028 0.010 7 2 no 0.274 0 0
1 30 LYS QG 83 no 41.7 100.0 0.055 0.055 0.000 7 2 no 0.000 0 0
1 31 GLY QA 100 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.175 0 0
1 33 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 33 ARG QG 32 no 50.0 98.4 0.069 0.070 0.001 13 6 no 0.362 0 0
1 35 GLY QA 49 no 100.0 100.0 0.532 0.532 0.000 10 0 no 0.000 0 0
1 36 MET QB 11 no 16.7 2.4 0.007 0.279 0.272 19 6 yes 1.316 2 2
1 36 MET QG 5 no 100.0 100.0 1.006 1.006 0.000 27 11 no 0.130 0 0
1 37 ARG QD 31 no 50.0 33.9 0.025 0.075 0.049 13 6 no 0.550 0 2
1 37 ARG QG 20 no 75.0 60.6 0.076 0.125 0.049 16 9 no 0.640 0 3
1 38 TYR QB 18 no 41.7 100.0 0.005 0.005 0.000 16 0 no 0.000 0 0
1 40 GLY QA 44 no 100.0 99.1 0.300 0.303 0.003 11 2 no 0.110 0 0
1 41 LYS QB 40 no 100.0 96.5 0.617 0.640 0.022 12 4 no 0.395 0 0
1 41 LYS QD 114 no 8.3 100.0 0.001 0.001 0.000 4 3 no 0.000 0 0
1 41 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.362 0 0
1 42 LEU QB 42 no 100.0 100.0 0.118 0.118 0.000 12 6 no 0.000 0 0
1 42 LEU QD 6 no 100.0 99.9 4.050 4.054 0.004 27 16 no 0.144 0 0
1 43 LYS QG 124 no 25.0 100.0 0.051 0.051 0.000 2 1 no 0.000 0 0
1 44 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 44 ASN QD 56 no 41.7 95.6 0.491 0.514 0.023 10 7 no 0.395 0 0
1 45 GLY QA 80 yes 100.0 100.0 0.211 0.211 0.000 8 4 no 0.000 0 0
1 46 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LYS QD 120 no 16.7 71.7 0.077 0.107 0.030 3 2 no 0.395 0 0
1 46 LYS QG 102 no 83.3 39.5 0.029 0.074 0.045 5 1 no 0.771 0 2
1 48 PHE QB 74 no 100.0 100.0 0.004 0.004 0.000 8 0 no 0.186 0 0
1 49 ASP QB 43 no 91.7 94.6 0.017 0.018 0.001 11 1 no 0.243 0 0
1 50 LYS QB 73 no 100.0 100.0 1.727 1.727 0.000 8 0 no 0.005 0 0
1 50 LYS QG 93 yes 75.0 68.8 1.196 1.737 0.541 6 3 no 0.362 0 0
1 51 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.005 0 0
1 51 ASN QD 89 no 100.0 100.0 0.166 0.166 0.000 7 5 no 0.000 0 0
1 53 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 LYS QG 70 no 41.7 14.8 0.508 3.422 2.915 9 5 yes 1.344 4 7
1 54 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QB 69 no 91.7 69.3 0.534 0.771 0.237 9 5 yes 1.669 1 1
1 55 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 LYS QG 121 yes 75.0 69.2 1.533 2.215 0.682 3 3 no 0.040 0 0
1 56 PRO QB 17 yes 100.0 91.6 1.397 1.526 0.128 17 11 no 0.640 0 3
1 56 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 56 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 57 PHE QB 15 yes 75.0 98.5 0.150 0.152 0.002 17 5 no 0.130 0 0
1 59 PHE QB 91 no 100.0 100.0 0.399 0.399 0.000 6 0 no 0.000 0 0
1 60 LYS QB 55 yes 83.3 81.1 0.137 0.169 0.032 10 6 no 0.503 0 1
1 60 LYS QD 109 no 58.3 82.2 0.228 0.277 0.049 4 2 no 0.651 0 1
1 60 LYS QG 116 no 100.0 85.2 0.009 0.011 0.002 4 4 no 0.362 0 0
1 61 LEU QB 9 no 100.0 100.0 2.123 2.123 0.000 24 6 no 0.004 0 0
1 61 LEU QD 1 no 100.0 100.0 10.194 10.197 0.003 42 11 no 0.070 0 0
1 62 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QB 46 no 16.7 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 63 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 GLN QG 16 no 91.7 59.4 0.115 0.194 0.079 17 10 no 0.964 0 1
1 65 GLU QB 133 no 66.7 4.2 0.001 0.019 0.018 1 1 no 0.243 0 0
1 68 LYS QB 132 no 100.0 100.0 0.285 0.285 0.000 1 1 no 0.000 0 0
1 68 LYS QE 118 yes 83.3 62.7 0.173 0.275 0.103 3 0 yes 1.109 1 1
1 68 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 69 GLY QA 12 no 100.0 100.0 0.211 0.211 0.000 18 7 no 0.005 0 0
1 70 TRP QB 34 no 100.0 100.0 0.547 0.547 0.000 12 1 no 0.021 0 0
1 73 GLY QA 90 no 50.0 100.0 0.019 0.019 0.000 6 0 no 0.000 0 0
1 76 GLY QA 86 no 83.3 99.0 0.170 0.171 0.002 7 3 no 0.098 0 0
1 77 MET QB 61 no 100.0 99.9 0.332 0.332 0.000 9 3 no 0.000 0 0
1 77 MET QG 82 no 83.3 49.1 0.060 0.121 0.062 7 2 no 0.606 0 4
1 80 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 81 GLY QA 60 no 100.0 100.0 0.424 0.424 0.000 9 0 no 0.000 0 0
1 82 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 GLU QG 99 no 25.0 100.0 0.014 0.014 0.000 5 0 no 0.000 0 0
1 83 ARG QB 30 no 100.0 99.7 1.517 1.522 0.005 13 6 no 0.198 0 0
1 83 ARG QG 103 no 8.3 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 84 ARG QB 36 no 100.0 99.9 0.324 0.324 0.000 12 3 no 0.062 0 0
1 84 ARG QG 123 no 16.7 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 88 PRO QB 41 no 100.0 100.0 0.625 0.625 0.000 12 6 no 0.000 0 0
1 88 PRO QD 21 no 100.0 100.0 0.655 0.655 0.000 15 10 no 0.000 0 0
1 88 PRO QG 24 no 91.7 71.7 0.030 0.042 0.012 14 9 no 0.453 0 0
1 90 PRO QB 29 no 100.0 100.0 0.012 0.012 0.000 13 6 no 0.375 0 0
1 90 PRO QD 13 yes 100.0 97.4 1.744 1.790 0.046 18 9 no 0.453 0 0
1 90 PRO QG 33 no 33.3 100.0 0.031 0.031 0.000 13 8 no 0.000 0 0
1 91 TYR QB 7 no 100.0 100.0 0.598 0.598 0.000 25 6 no 0.015 0 0
1 93 TYR QB 35 no 100.0 100.0 0.449 0.449 0.000 12 2 no 0.028 0 0
1 94 GLY QA 59 no 100.0 100.0 0.555 0.555 0.000 9 0 no 0.001 0 0
1 95 LYS QB 65 no 58.3 35.0 0.033 0.095 0.061 9 4 no 0.436 0 0
1 95 LYS QD 130 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 LYS QG 96 no 41.7 100.0 0.032 0.032 0.000 6 4 no 0.000 0 0
1 96 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QG 50 no 100.0 100.0 0.089 0.089 0.000 10 3 no 0.824 0 1
1 98 LEU QB 23 no 100.0 100.0 1.107 1.107 0.000 14 8 no 0.000 0 0
1 98 LEU QD 3 no 100.0 99.0 8.749 8.840 0.091 31 15 no 0.824 0 1
1 99 PRO QB 54 no 66.7 100.0 0.018 0.018 0.000 10 5 no 0.000 0 0
1 99 PRO QD 14 no 91.7 100.0 0.110 0.110 0.000 18 12 no 0.000 0 0
1 99 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 100 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 PRO QB 48 no 66.7 90.0 0.313 0.348 0.035 11 5 no 0.348 0 0
1 102 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 104 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 104 ASN QD 64 no 58.3 61.4 0.010 0.016 0.006 9 4 no 0.429 0 0
1 105 SER QB 27 no 25.0 52.7 0.080 0.152 0.072 13 5 no 0.818 0 1
1 106 GLU QB 63 no 41.7 28.4 0.000 0.002 0.001 9 4 no 0.116 0 0
1 106 GLU QG 68 no 100.0 99.8 0.605 0.606 0.001 9 5 no 0.116 0 0
1 107 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 107 LEU QD 4 no 100.0 99.0 6.896 6.963 0.068 28 7 no 0.818 0 1
1 110 ASP QB 72 no 91.7 99.7 0.025 0.025 0.000 8 0 no 0.416 0 0
1 112 LYS QB 58 no 50.0 78.0 1.427 1.829 0.403 9 0 yes 1.894 6 10
1 112 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 113 LEU QB 8 no 100.0 100.0 1.325 1.325 0.000 25 8 no 0.000 0 0
1 113 LEU QD 2 no 100.0 99.7 17.183 17.235 0.052 34 10 no 0.640 0 3
1 115 SER QB 98 no 33.3 49.6 0.009 0.017 0.009 5 0 no 0.232 0 0
1 116 MET QB 10 no 100.0 99.2 1.944 1.960 0.016 23 11 no 0.116 0 0
1 116 MET QG 38 no 100.0 99.2 0.154 0.156 0.001 12 4 no 0.116 0 0
1 117 LYS QB 79 no 66.7 51.6 0.100 0.194 0.094 8 3 no 0.708 0 2
stop_
save_