Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566241 | 2m8t RC | 19268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 10.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 380.846
_Stereo_assign_list.Total_e_high_states 467.290
_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 36 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 27 no 100.0 0.0 0.000 0.039 0.039 6 4 no 0.450 0 0
1 40 LEU QD 7 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.269 0 0
1 44 MET QB 25 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.379 0 0
1 45 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 46 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 MET QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QB 59 no 100.0 100.0 1.006 1.006 0.000 4 0 no 0.048 0 0
1 53 ILE QG 58 no 100.0 0.0 0.000 0.060 0.060 4 0 no 0.309 0 0
1 54 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QB 26 no 100.0 0.0 0.000 0.362 0.362 6 2 no 0.260 0 0
1 58 SER QB 55 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 60 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QB 5 no 100.0 78.1 3.515 4.502 0.987 12 2 yes 1.017 1 35
1 61 GLU QG 53 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.270 0 0
1 62 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 TYR QB 11 no 95.0 88.2 0.542 0.615 0.073 8 0 no 0.346 0 0
1 65 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QG 49 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.220 0 0
1 67 GLU QG 48 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.228 0 0
1 68 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QB 15 no 100.0 98.3 1.047 1.065 0.018 7 0 no 0.401 0 0
1 74 ASN QB 45 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.396 0 0
1 74 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 75 GLN QB 44 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.271 0 0
1 76 VAL QG 1 no 100.0 56.9 23.706 41.648 17.942 31 0 yes 3.211 95 105
1 80 PRO QB 75 no 100.0 0.0 0.000 0.044 0.044 2 0 no 0.415 0 0
1 88 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 3 no 95.0 90.6 3.408 3.761 0.354 20 5 yes 1.010 1 10
1 93 ASP QB 73 no 75.0 31.3 0.538 1.721 1.183 2 0 yes 1.520 10 19
1 94 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 ASN QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
1 99 ILE QG 23 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.223 0 0
1 101 GLN QG 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 104 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 111 GLU QG 42 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.215 0 0
1 112 ASN QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 113 PHE QB 12 no 100.0 0.0 0.000 0.101 0.101 8 2 no 0.401 0 0
1 115 GLU QB 40 no 90.0 99.5 0.496 0.499 0.003 4 0 no 0.132 0 0
1 115 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASP QB 21 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.172 0 0
1 118 VAL QG 2 no 100.0 96.9 50.842 52.483 1.640 25 4 yes 1.478 16 28
1 119 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 LYS QG 9 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.213 0 0
1 120 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 MET QG 8 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.163 0 0
1 121 MET QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 122 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLU QG 6 no 5.0 0.0 0.000 1.471 1.471 10 2 yes 1.378 13 26
1 123 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 ARG QG 20 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.138 0 0
1 124 MET QB 35 no 100.0 0.0 0.000 0.443 0.443 4 0 yes 1.189 2 10
1 124 MET QG 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.166 0 0
1 125 VAL QG 4 no 65.0 21.2 0.754 3.561 2.808 19 0 yes 2.393 14 36
1 127 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 CYS QB 13 no 100.0 94.0 0.591 0.628 0.038 8 3 no 0.507 0 1
1 130 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 132 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QB 33 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.175 0 0
1 134 GLU QG 66 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.195 0 0
1 135 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 135 ARG QG 18 no 0.0 0.0 0.000 0.133 0.133 6 0 no 0.650 0 5
1 136 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 SER QB 31 no 0.0 0.0 0.000 352.942 352.942 4 0 yes 17.568 40 40
1 138 GLN QG 30 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.121 0 0
1 140 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 ARG QB 17 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.131 0 0
1 143 ARG QG 16 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.242 0 0
stop_
save_