Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569349 | 2mdt RC | 17298 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 0.061
_Stereo_assign_list.Total_e_high_states 156.769
_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 QG 19 no 100.0 100.0 0.608 0.608 0.000 31 7 no 0.020 0 0
1 4 VAL QG 7 no 100.0 100.0 4.237 4.237 0.000 54 33 no 0.038 0 0
1 5 ILE QG 60 no 90.0 98.3 0.030 0.030 0.001 22 15 no 0.100 0 0
1 6 SER QB 57 no 100.0 99.9 0.544 0.545 0.001 22 9 no 0.050 0 0
1 7 PRO QB 112 no 15.0 100.0 0.003 0.003 0.000 11 6 no 0.000 0 0
1 8 SER QB 73 no 75.0 99.2 0.040 0.041 0.000 20 15 no 0.038 0 0
1 10 PHE QB 36 no 100.0 99.8 0.225 0.225 0.000 26 3 no 0.046 0 0
1 11 GLY QA 82 no 30.0 96.2 0.006 0.006 0.000 17 3 no 0.054 0 0
1 12 LYS QB 67 no 95.0 97.1 0.010 0.010 0.000 21 14 no 0.066 0 0
1 12 LYS QD 91 no 75.0 95.2 0.095 0.100 0.005 16 9 no 0.110 0 0
1 12 LYS QG 79 no 65.0 97.9 0.057 0.058 0.001 18 11 no 0.098 0 0
1 13 LEU QB 70 no 90.0 84.7 0.001 0.001 0.000 20 8 no 0.108 0 0
1 13 LEU QD 132 no 60.0 92.7 0.002 0.002 0.000 5 2 no 0.049 0 0
1 14 LYS QB 66 no 95.0 100.0 0.569 0.569 0.000 21 12 no 0.013 0 0
1 14 LYS QG 52 no 95.0 99.8 0.297 0.297 0.001 23 13 no 0.085 0 0
1 15 GLU QB 35 no 100.0 99.7 0.137 0.138 0.000 27 21 no 0.047 0 0
1 15 GLU QG 51 no 90.0 98.9 0.245 0.248 0.003 23 11 no 0.139 0 0
1 16 ILE QG 85 no 100.0 100.0 0.000 0.000 0.000 17 11 no 0.065 0 0
1 17 LEU QB 34 no 100.0 99.6 0.417 0.419 0.002 27 15 no 0.163 0 0
1 17 LEU QD 4 no 100.0 100.0 8.816 8.820 0.004 57 31 no 0.143 0 0
1 18 GLY QA 106 no 95.0 99.8 0.092 0.092 0.000 12 5 no 0.037 0 0
1 19 SER QB 123 no 70.0 100.0 0.013 0.013 0.000 9 4 no 0.005 0 0
1 20 ASN QB 81 no 60.0 100.0 0.242 0.242 0.000 18 12 no 0.025 0 0
1 20 ASN QD 96 no 100.0 100.0 0.000 0.000 0.000 15 11 no 0.036 0 0
1 22 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.013 0 0
1 22 ASN QD 114 no 100.0 84.0 0.000 0.000 0.000 11 9 no 0.041 0 0
1 23 TYR QB 42 no 100.0 100.0 1.061 1.061 0.000 25 8 no 0.033 0 0
1 24 LYS QB 25 no 35.0 88.4 0.001 0.001 0.000 30 18 no 0.033 0 0
1 24 LYS QD 95 no 30.0 95.5 0.014 0.014 0.001 15 7 no 0.108 0 0
1 24 LYS QG 80 no 5.0 100.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 26 VAL QG 10 no 100.0 100.0 4.984 4.984 0.000 38 27 no 0.018 0 0
1 27 ILE QG 38 no 90.0 99.9 0.161 0.161 0.000 26 10 no 0.032 0 0
1 30 LEU QB 76 no 95.0 88.2 0.000 0.000 0.000 19 12 no 0.023 0 0
1 30 LEU QD 11 no 100.0 100.0 12.019 12.019 0.000 37 24 no 0.051 0 0
1 31 GLY QA 89 no 100.0 100.0 1.974 1.975 0.000 16 4 no 0.037 0 0
1 32 VAL QG 23 no 100.0 100.0 4.210 4.210 0.000 30 15 no 0.033 0 0
1 34 PHE QB 62 no 100.0 100.0 0.000 0.000 0.000 21 0 no 0.020 0 0
1 36 ILE QG 37 no 100.0 100.0 1.315 1.315 0.000 26 8 no 0.000 0 0
1 37 LYS QG 56 no 35.0 99.5 0.035 0.035 0.000 22 8 no 0.043 0 0
1 38 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 39 GLY QA 101 no 45.0 79.8 0.000 0.000 0.000 14 6 no 0.029 0 0
1 40 ILE QG 55 no 100.0 100.0 0.808 0.808 0.000 22 8 no 0.027 0 0
1 41 ASP QB 94 no 55.0 99.1 0.058 0.058 0.001 15 2 no 0.070 0 0
1 42 ILE QG 64 no 85.0 99.1 0.016 0.016 0.000 21 9 no 0.032 0 0
1 43 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 46 LEU QB 83 no 100.0 99.8 0.238 0.239 0.001 17 6 no 0.042 0 0
1 46 LEU QD 29 no 100.0 100.0 13.896 13.896 0.000 28 17 no 0.041 0 0
1 47 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 48 ARG QB 26 no 100.0 100.0 1.109 1.109 0.000 30 22 no 0.029 0 0
1 48 ARG QD 53 no 100.0 99.5 0.974 0.979 0.005 23 15 no 0.163 0 0
1 48 ARG QG 41 no 100.0 99.4 0.403 0.406 0.003 26 16 no 0.143 0 0
1 49 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 50 VAL QG 5 no 100.0 100.0 12.491 12.491 0.000 54 22 no 0.028 0 0
1 51 ILE QG 45 no 100.0 100.0 1.018 1.018 0.000 25 15 no 0.020 0 0
1 52 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 ARG QB 33 no 90.0 99.9 0.046 0.046 0.000 27 15 no 0.020 0 0
1 53 ARG QD 21 no 55.0 94.0 0.017 0.018 0.001 31 20 no 0.070 0 0
1 55 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 57 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.014 0 0
1 59 PRO QB 125 no 5.0 100.0 0.001 0.001 0.000 9 7 no 0.000 0 0
1 59 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 13 12 no 0.000 0 0
1 59 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 60 PRO QB 113 no 80.0 100.0 0.023 0.023 0.000 11 7 no 0.000 0 0
1 60 PRO QD 98 no 5.0 100.0 0.004 0.004 0.000 15 13 no 0.000 0 0
1 60 PRO QG 126 no 30.0 100.0 0.008 0.008 0.000 9 8 no 0.000 0 0
1 61 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 61 LYS QG 117 no 20.0 94.0 0.003 0.003 0.000 10 7 no 0.041 0 0
1 62 VAL QG 119 no 40.0 99.4 0.013 0.014 0.000 10 9 no 0.032 0 0
1 63 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 ASN QB 116 no 75.0 100.0 0.039 0.039 0.000 10 6 no 0.000 0 0
1 64 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 65 LEU QB 59 no 100.0 100.0 0.933 0.934 0.000 22 14 no 0.038 0 0
1 65 LEU QD 8 no 100.0 100.0 11.070 11.071 0.001 50 32 no 0.063 0 0
1 66 PRO QB 104 no 100.0 100.0 0.499 0.499 0.000 13 8 no 0.000 0 0
1 66 PRO QD 22 no 10.0 99.9 0.004 0.004 0.000 31 22 no 0.009 0 0
1 66 PRO QG 77 no 60.0 100.0 0.269 0.269 0.000 19 15 no 0.044 0 0
1 67 GLN QB 118 no 25.0 100.0 0.002 0.002 0.000 10 8 no 0.000 0 0
1 67 GLN QE 87 no 25.0 99.8 0.136 0.136 0.000 17 14 no 0.051 0 0
1 67 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 20 13 no 0.000 0 0
1 69 GLU QB 86 no 15.0 98.1 0.034 0.035 0.001 17 12 no 0.115 0 0
1 69 GLU QG 54 no 90.0 98.9 0.101 0.102 0.001 23 18 no 0.115 0 0
1 71 GLU QG 88 no 35.0 99.8 0.095 0.095 0.000 16 4 no 0.031 0 0
1 73 ILE QG 102 no 100.0 98.6 0.100 0.102 0.001 14 8 no 0.106 0 0
1 74 MET QB 84 no 85.0 100.0 0.014 0.014 0.000 17 7 no 0.000 0 0
1 74 MET QG 40 no 100.0 99.9 1.256 1.257 0.001 26 12 no 0.086 0 0
1 75 VAL QG 6 no 100.0 100.0 5.960 5.962 0.001 54 27 no 0.122 0 0
1 77 PHE QB 27 no 100.0 100.0 0.272 0.272 0.000 29 7 no 0.000 0 0
1 78 GLU QB 32 no 35.0 98.9 0.072 0.073 0.001 27 13 no 0.072 0 0
1 78 GLU QG 90 no 50.0 98.1 0.049 0.050 0.001 16 8 no 0.072 0 0
1 79 LEU QB 75 no 100.0 99.9 0.165 0.166 0.000 19 10 no 0.029 0 0
1 79 LEU QD 3 no 100.0 100.0 7.193 7.194 0.001 58 27 no 0.072 0 0
1 80 ASN QB 50 no 100.0 99.4 0.074 0.075 0.000 23 11 no 0.037 0 0
1 80 ASN QD 71 no 95.0 99.9 0.515 0.516 0.000 20 13 no 0.061 0 0
1 82 LEU QD 13 no 100.0 100.0 5.782 5.783 0.001 34 17 no 0.047 0 0
1 83 LEU QB 18 no 100.0 99.9 0.318 0.318 0.000 33 17 no 0.043 0 0
1 83 LEU QD 2 no 100.0 100.0 7.081 7.081 0.000 59 30 no 0.038 0 0
1 84 ILE QG 39 no 100.0 98.9 0.023 0.024 0.000 26 11 no 0.029 0 0
1 86 GLU QB 15 no 30.0 98.8 0.077 0.078 0.001 33 15 no 0.064 0 0
1 86 GLU QG 14 no 95.0 99.5 0.214 0.215 0.001 33 15 no 0.083 0 0
1 87 ASP QB 43 no 95.0 100.0 0.099 0.099 0.000 25 11 no 0.004 0 0
1 88 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.012 0 0
1 89 ASP QB 48 no 85.0 100.0 0.405 0.405 0.000 25 18 no 0.018 0 0
1 90 VAL QG 1 no 100.0 100.0 5.030 5.030 0.001 69 38 no 0.053 0 0
1 91 ILE QG 49 no 100.0 99.6 0.070 0.070 0.000 23 10 no 0.043 0 0
1 92 ASN QB 69 no 45.0 100.0 0.622 0.622 0.000 21 15 no 0.038 0 0
1 92 ASN QD 44 no 30.0 100.0 0.112 0.112 0.000 25 13 no 0.021 0 0
1 93 LYS QB 31 no 75.0 99.7 0.126 0.126 0.000 28 21 no 0.070 0 0
1 93 LYS QD 68 no 55.0 90.0 0.021 0.023 0.002 21 15 no 0.162 0 0
1 93 LYS QE 92 no 100.0 99.9 0.729 0.730 0.001 16 10 no 0.062 0 0
1 93 LYS QG 61 no 75.0 99.5 0.093 0.093 0.000 22 16 no 0.070 0 0
1 95 LYS QD 111 no 60.0 97.5 0.007 0.008 0.000 11 5 no 0.038 0 0
1 96 GLU QB 63 no 100.0 100.0 1.730 1.730 0.000 21 7 no 0.041 0 0
1 96 GLU QG 97 no 100.0 100.0 0.099 0.099 0.000 15 12 no 0.000 0 0
1 97 LEU QB 100 no 100.0 100.0 0.000 0.000 0.000 14 6 no 0.041 0 0
1 97 LEU QD 47 no 100.0 100.0 1.411 1.412 0.000 25 17 no 0.042 0 0
1 98 GLY QA 110 no 40.0 95.0 0.010 0.010 0.001 11 3 no 0.095 0 0
1 99 VAL QG 46 no 100.0 100.0 3.356 3.357 0.001 25 17 no 0.052 0 0
1 100 ASN QB 20 no 100.0 100.0 1.679 1.680 0.001 31 15 no 0.047 0 0
1 100 ASN QD 24 no 100.0 99.9 0.349 0.350 0.000 30 17 no 0.031 0 0
1 102 ILE QG 74 no 85.0 96.7 0.011 0.011 0.000 20 16 no 0.043 0 0
1 103 PRO QB 58 no 80.0 100.0 0.379 0.379 0.000 22 11 no 0.039 0 0
1 103 PRO QD 12 no 100.0 100.0 0.676 0.676 0.000 34 16 no 0.000 0 0
1 103 PRO QG 30 no 5.0 80.0 0.003 0.003 0.001 28 18 no 0.083 0 0
1 104 ILE QG 28 no 100.0 99.9 0.607 0.608 0.001 29 16 no 0.066 0 0
1 105 GLU QB 127 no 75.0 99.9 0.022 0.022 0.000 8 2 no 0.019 0 0
1 105 GLU QG 108 no 60.0 96.5 0.039 0.041 0.001 12 7 no 0.128 0 0
1 106 GLU QB 65 no 5.0 91.1 0.000 0.000 0.000 21 11 no 0.021 0 0
1 106 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 107 LEU QB 9 no 100.0 99.5 0.076 0.077 0.000 45 32 no 0.043 0 0
1 107 LEU QD 17 no 100.0 100.0 6.410 6.410 0.000 33 16 no 0.010 0 0
1 108 LEU QB 103 no 35.0 99.9 0.026 0.026 0.000 13 3 no 0.019 0 0
1 108 LEU QD 16 no 100.0 100.0 16.571 16.574 0.003 33 16 no 0.107 0 0
1 112 LEU QD 133 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 113 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 119 HIS QB 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_