Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389342 | 1nmr RC | 5698 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nmr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 0.118
_Stereo_assign_list.Total_e_high_states 87.348
_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 4 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 GLN QB 66 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 7 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLY QA 70 no 40.0 100.0 0.071 0.071 0.000 4 1 no 0.021 0 0
1 9 GLN QB 42 no 70.0 100.0 0.378 0.378 0.000 6 1 no 0.025 0 0
1 9 GLN QG 106 no 25.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 10 ASN QB 51 no 20.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 11 LEU QB 69 no 15.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 11 LEU QD 99 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 12 SER QB 93 no 60.0 100.0 0.107 0.107 0.000 2 0 no 0.000 0 0
1 14 VAL QG 39 no 45.0 99.9 1.153 1.154 0.001 6 0 no 0.101 0 0
1 15 LEU QB 105 no 70.0 100.0 0.100 0.100 0.000 1 0 no 0.000 0 0
1 15 LEU QD 78 no 95.0 100.0 1.193 1.193 0.000 3 0 no 0.014 0 0
1 17 ASN QB 26 no 5.0 42.4 0.000 0.001 0.000 7 0 no 0.067 0 0
1 18 LEU QB 48 no 100.0 100.0 0.912 0.912 0.000 6 2 no 0.013 0 0
1 18 LEU QD 61 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.052 0 0
1 21 GLU QB 38 no 100.0 96.3 0.104 0.108 0.004 6 0 no 0.192 0 0
1 21 GLU QG 72 no 100.0 99.9 0.868 0.869 0.001 4 2 no 0.096 0 0
1 22 GLN QB 60 no 100.0 99.9 0.451 0.452 0.000 5 2 no 0.035 0 0
1 22 GLN QE 84 no 100.0 100.0 2.076 2.076 0.000 3 1 no 0.029 0 0
1 22 GLN QG 21 no 100.0 100.0 1.536 1.536 0.000 9 4 no 0.035 0 0
1 23 GLN QB 20 no 20.0 99.0 0.006 0.006 0.000 9 3 no 0.030 0 0
1 23 GLN QE 101 no 30.0 99.9 0.016 0.016 0.000 2 2 no 0.013 0 0
1 23 GLN QG 49 no 20.0 100.0 0.024 0.024 0.000 6 4 no 0.000 0 0
1 24 LYS QB 68 no 100.0 100.0 0.979 0.979 0.000 4 1 no 0.063 0 0
1 24 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LYS QE 103 no 15.0 100.0 0.033 0.033 0.000 1 0 no 0.000 0 0
1 24 LYS QG 102 no 65.0 100.0 0.038 0.038 0.000 1 0 no 0.000 0 0
1 25 ASN QB 77 no 90.0 100.0 0.964 0.964 0.000 3 0 no 0.000 0 0
1 26 VAL QG 37 no 100.0 100.0 0.471 0.471 0.000 6 0 no 0.010 0 0
1 27 LEU QB 92 no 100.0 100.0 0.911 0.912 0.000 2 0 no 0.050 0 0
1 27 LEU QD 98 no 50.0 100.0 0.837 0.837 0.000 2 1 no 0.000 0 0
1 28 GLY QA 22 no 5.0 100.0 0.040 0.040 0.000 8 1 no 0.020 0 0
1 29 GLU QB 91 no 100.0 100.0 0.597 0.597 0.000 2 0 no 0.000 0 0
1 29 GLU QG 90 no 100.0 100.0 0.611 0.611 0.000 2 0 no 0.000 0 0
1 30 ARG QB 14 no 100.0 100.0 5.924 5.925 0.001 10 6 no 0.042 0 0
1 30 ARG QD 88 no 60.0 100.0 0.183 0.183 0.000 3 2 no 0.000 0 0
1 31 LEU QB 5 no 100.0 99.6 1.299 1.304 0.005 15 7 no 0.080 0 0
1 31 LEU QD 59 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.078 0 0
1 32 TYR QB 4 no 100.0 100.0 1.317 1.318 0.000 17 2 no 0.031 0 0
1 33 ASN QB 32 no 25.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 33 ASN QD 87 no 100.0 99.5 2.004 2.013 0.009 3 2 no 0.122 0 0
1 34 HIS QB 11 no 100.0 86.0 0.211 0.245 0.034 11 2 no 0.214 0 0
1 36 VAL QG 3 no 100.0 100.0 3.961 3.962 0.001 18 0 no 0.060 0 0
1 38 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ASN QB 23 no 5.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 39 ASN QD 33 no 40.0 100.0 0.347 0.347 0.000 7 4 no 0.000 0 0
1 40 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 40 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 LYS QB 83 no 100.0 100.0 0.750 0.750 0.000 3 1 no 0.000 0 0
1 45 LYS QE 97 no 40.0 100.0 0.071 0.071 0.000 2 1 no 0.000 0 0
1 45 LYS QG 82 no 100.0 100.0 0.871 0.871 0.000 3 1 no 0.011 0 0
1 46 VAL QG 17 no 95.0 99.9 0.441 0.442 0.001 9 1 no 0.098 0 0
1 48 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 49 MET QB 58 no 100.0 100.0 0.683 0.683 0.000 5 2 no 0.000 0 0
1 49 MET QG 67 no 100.0 100.0 0.870 0.870 0.000 4 1 no 0.000 0 0
1 50 LEU QB 55 no 100.0 99.4 0.375 0.377 0.002 5 1 no 0.076 0 0
1 50 LEU QD 24 no 100.0 99.9 5.038 5.045 0.007 8 4 no 0.149 0 0
1 51 LEU QB 47 no 100.0 100.0 0.565 0.565 0.000 6 2 no 0.000 0 0
1 51 LEU QD 81 no 100.0 100.0 1.114 1.114 0.000 3 1 no 0.000 0 0
1 52 GLU QB 76 no 100.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 52 GLU QG 96 no 75.0 99.9 0.093 0.093 0.000 2 1 no 0.029 0 0
1 53 MET QB 54 no 90.0 99.9 0.255 0.255 0.000 5 1 no 0.059 0 0
1 53 MET QG 80 no 100.0 99.5 0.408 0.410 0.002 3 1 no 0.137 0 0
1 54 ASP QB 25 no 100.0 96.9 0.242 0.249 0.008 7 0 no 0.135 0 0
1 55 ASN QB 9 no 100.0 100.0 1.705 1.705 0.000 13 6 no 0.029 0 0
1 55 ASN QD 34 no 20.0 97.0 0.005 0.005 0.000 7 6 no 0.036 0 0
1 56 GLY QA 19 no 95.0 100.0 0.344 0.344 0.000 9 2 no 0.000 0 0
1 57 GLU QB 7 no 100.0 99.6 1.944 1.951 0.007 13 3 no 0.107 0 0
1 57 GLU QG 28 no 100.0 99.9 0.726 0.726 0.001 7 1 no 0.064 0 0
1 58 ILE QG 95 no 35.0 100.0 0.019 0.019 0.000 2 1 no 0.006 0 0
1 59 LEU QB 53 no 100.0 100.0 0.004 0.004 0.000 5 1 no 0.080 0 0
1 59 LEU QD 13 no 100.0 100.0 5.238 5.238 0.000 11 4 no 0.036 0 0
1 60 ASN QB 75 no 100.0 100.0 0.162 0.162 0.000 3 0 no 0.000 0 0
1 61 LEU QB 31 no 100.0 99.9 2.328 2.330 0.002 7 3 no 0.102 0 0
1 61 LEU QD 18 no 100.0 99.8 0.167 0.167 0.000 9 2 no 0.055 0 0
1 62 LEU QB 12 no 100.0 99.1 0.595 0.600 0.005 11 4 no 0.088 0 0
1 62 LEU QD 2 no 100.0 99.8 2.938 2.942 0.005 19 8 no 0.103 0 0
1 63 ASP QB 74 no 80.0 100.0 0.070 0.070 0.000 3 0 no 0.000 0 0
1 66 GLY QA 62 no 100.0 100.0 3.405 3.406 0.000 5 3 no 0.046 0 0
1 67 LEU QB 35 no 100.0 99.7 0.787 0.790 0.003 6 0 no 0.100 0 0
1 67 LEU QD 27 no 100.0 99.9 0.854 0.855 0.000 7 1 no 0.070 0 0
1 68 LEU QB 29 no 100.0 100.0 0.449 0.449 0.000 7 2 no 0.013 0 0
1 68 LEU QD 6 no 100.0 100.0 1.954 1.954 0.000 14 5 no 0.036 0 0
1 69 ASP QB 46 no 50.0 100.0 0.140 0.140 0.000 6 2 no 0.000 0 0
1 71 LYS QB 30 no 100.0 99.7 0.938 0.941 0.003 7 3 no 0.098 0 0
1 71 LYS QG 45 no 65.0 99.6 0.100 0.100 0.000 6 2 no 0.065 0 0
1 72 VAL QG 1 no 100.0 100.0 2.347 2.347 0.000 19 3 no 0.029 0 0
1 73 GLN QB 57 no 100.0 100.0 0.983 0.983 0.000 5 2 no 0.044 0 0
1 73 GLN QG 44 no 100.0 99.9 2.812 2.815 0.003 6 2 no 0.098 0 0
1 74 GLU QB 65 no 100.0 99.8 0.381 0.382 0.001 4 0 no 0.047 0 0
1 74 GLU QG 64 no 85.0 93.5 0.001 0.001 0.000 4 0 no 0.063 0 0
1 76 LEU QB 10 no 100.0 99.9 2.733 2.735 0.002 11 2 no 0.090 0 0
1 76 LEU QD 8 no 100.0 100.0 3.943 3.943 0.000 13 5 no 0.026 0 0
1 77 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 77 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 78 VAL QG 16 no 100.0 100.0 2.256 2.256 0.000 9 0 no 0.017 0 0
1 79 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 79 LEU QD 52 no 5.0 99.7 0.000 0.000 0.000 5 1 no 0.004 0 0
1 80 ASN QB 89 no 100.0 100.0 0.265 0.265 0.000 2 0 no 0.024 0 0
1 81 ARG QB 56 no 100.0 100.0 1.514 1.514 0.000 5 2 no 0.034 0 0
1 81 ARG QD 71 no 20.0 98.7 0.028 0.028 0.000 4 2 no 0.079 0 0
1 81 ARG QG 85 no 30.0 100.0 0.022 0.022 0.000 3 2 no 0.000 0 0
1 82 HIS QB 15 no 100.0 99.8 2.615 2.620 0.005 9 0 no 0.096 0 0
1 83 MET QB 41 no 100.0 100.0 0.793 0.793 0.000 6 1 no 0.000 0 0
1 83 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASN QB 40 no 40.0 100.0 0.142 0.142 0.000 6 1 no 0.000 0 0
stop_
save_