Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557255 | 2m46 RC | 18987 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m46
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.774
_Stereo_assign_list.Total_e_high_states 364.081
_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 25 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 MET QG 64 no 100.0 0.0 0.000 0.003 0.003 14 2 no 0.107 0 0
1 26 ILE QG 86 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.083 0 0
1 27 LYS QB 30 no 100.0 100.0 0.974 0.974 0.000 20 5 no 0.000 0 0
1 27 LYS QG 46 no 100.0 98.8 2.462 2.493 0.031 17 4 no 0.250 0 0
1 28 PHE QB 53 no 100.0 99.8 0.247 0.248 0.001 16 2 no 0.089 0 0
1 29 TYR QB 70 no 100.0 100.0 1.818 1.818 0.000 13 4 no 0.032 0 0
1 31 TYR QB 108 no 80.0 99.9 0.183 0.183 0.000 5 0 no 0.031 0 0
1 38 LYS QB 97 no 100.0 100.0 0.175 0.175 0.000 7 0 no 0.000 0 0
1 38 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 38 LYS QG 88 no 100.0 100.0 1.539 1.540 0.001 9 0 no 0.096 0 0
1 39 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 43 PHE QB 95 no 50.0 100.0 0.021 0.021 0.000 8 1 no 0.000 0 0
1 44 LEU QB 36 no 100.0 99.8 2.869 2.876 0.007 19 5 no 0.132 0 0
1 44 LEU QD 9 no 100.0 99.9 11.672 11.689 0.016 48 12 no 0.152 0 0
1 45 ASP QB 87 no 100.0 99.9 0.554 0.555 0.001 9 0 no 0.081 0 0
1 46 GLU QB 69 no 100.0 98.7 0.611 0.619 0.008 13 1 no 0.153 0 0
1 46 GLU QG 93 no 100.0 98.5 0.358 0.363 0.005 9 2 no 0.148 0 0
1 47 TYR QB 63 no 100.0 99.8 1.890 1.894 0.004 15 8 no 0.148 0 0
1 49 VAL QG 18 no 100.0 100.0 15.335 15.335 0.000 34 13 no 0.008 0 0
1 51 TYR QB 92 no 10.0 100.0 0.003 0.003 0.000 9 2 no 0.000 0 0
1 52 GLU QB 32 no 100.0 99.5 1.023 1.029 0.006 20 7 no 0.207 0 0
1 52 GLU QG 49 no 95.0 41.0 0.005 0.013 0.007 17 5 no 0.153 0 0
1 53 PRO QB 107 no 40.0 100.0 0.022 0.022 0.000 5 0 no 0.000 0 0
1 53 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 ILE QG 66 no 100.0 99.4 1.675 1.685 0.010 14 6 no 0.145 0 0
1 55 ASP QB 38 no 100.0 98.0 0.516 0.526 0.010 19 6 no 0.210 0 0
1 56 ILE QG 22 no 100.0 98.8 2.572 2.603 0.031 23 8 no 0.237 0 0
1 57 VAL QG 15 no 100.0 100.0 8.262 8.263 0.001 37 11 no 0.148 0 0
1 58 GLN QB 72 no 100.0 99.6 0.488 0.490 0.002 13 6 no 0.125 0 0
1 58 GLN QG 96 no 100.0 98.9 1.068 1.080 0.012 8 2 no 0.189 0 0
1 59 HIS QB 77 no 100.0 99.9 5.731 5.739 0.008 12 2 no 0.210 0 0
1 61 PRO QB 102 no 30.0 99.4 0.183 0.184 0.001 6 0 no 0.083 0 0
1 61 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QG 118 no 20.0 100.0 0.031 0.031 0.000 3 0 no 0.014 0 0
1 63 ILE QG 33 no 100.0 100.0 1.090 1.090 0.000 20 8 no 0.000 0 0
1 66 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.053 0 0
1 67 LYS QB 62 no 100.0 86.6 0.029 0.034 0.005 15 6 no 0.122 0 0
1 67 LYS QE 41 no 100.0 100.0 0.134 0.134 0.000 19 10 no 0.033 0 0
1 67 LYS QG 19 no 100.0 99.5 1.570 1.577 0.007 25 7 no 0.154 0 0
1 69 ILE QG 35 no 100.0 89.2 0.143 0.160 0.017 19 4 no 0.177 0 0
1 70 ILE QG 21 no 100.0 99.4 3.239 3.260 0.021 23 8 no 0.202 0 0
1 72 ASN QB 73 no 100.0 100.0 0.892 0.892 0.000 12 0 no 0.013 0 0
1 72 ASN QD 94 no 55.0 100.0 0.022 0.022 0.000 8 0 no 0.000 0 0
1 75 VAL QG 6 no 100.0 100.0 24.444 24.444 0.000 53 19 no 0.034 0 0
1 76 GLU QB 52 no 55.0 95.6 0.315 0.330 0.014 17 7 no 0.154 0 0
1 76 GLU QG 76 no 35.0 78.4 0.107 0.137 0.029 12 2 no 0.229 0 0
1 77 ILE QG 26 no 100.0 97.9 0.626 0.639 0.014 21 7 no 0.188 0 0
1 79 LYS QB 75 no 100.0 100.0 2.308 2.309 0.001 12 2 no 0.099 0 0
1 79 LYS QG 23 no 100.0 99.9 3.500 3.505 0.005 23 10 no 0.154 0 0
1 80 LEU QB 42 no 100.0 100.0 0.194 0.194 0.000 19 13 no 0.000 0 0
1 80 LEU QD 8 no 100.0 100.0 15.983 15.988 0.005 49 27 no 0.139 0 0
1 81 PHE QB 81 no 100.0 100.0 2.021 2.021 0.000 11 3 no 0.034 0 0
1 82 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 45 no 100.0 99.3 1.609 1.620 0.011 18 12 no 0.202 0 0
1 87 LYS QE 57 no 85.0 99.3 2.814 2.833 0.019 16 9 no 0.280 0 0
1 88 TYR QB 99 no 100.0 100.0 0.901 0.901 0.000 7 1 no 0.065 0 0
1 89 ARG QG 98 no 60.0 100.0 0.726 0.726 0.000 7 1 no 0.000 0 0
1 90 GLU QB 60 no 100.0 99.4 2.061 2.074 0.012 15 5 no 0.202 0 0
1 90 GLU QG 82 no 100.0 99.9 0.878 0.879 0.001 11 4 no 0.094 0 0
1 91 LEU QB 56 no 100.0 97.0 0.019 0.020 0.001 16 8 no 0.094 0 0
1 91 LEU QD 17 no 100.0 99.8 16.441 16.477 0.036 36 18 no 0.280 0 0
1 92 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QB 85 no 100.0 99.6 2.438 2.446 0.009 10 4 no 0.158 0 0
1 93 LEU QD 11 no 100.0 99.9 9.408 9.415 0.007 48 27 no 0.181 0 0
1 94 LYS QB 78 no 100.0 98.3 0.424 0.431 0.007 11 0 no 0.206 0 0
1 95 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 51 no 100.0 95.9 0.836 0.872 0.036 17 6 no 0.228 0 0
1 96 LYS QG 20 no 100.0 99.5 4.363 4.387 0.023 25 9 no 0.222 0 0
1 97 LEU QB 71 no 100.0 100.0 0.394 0.394 0.000 13 6 no 0.000 0 0
1 97 LEU QD 3 no 100.0 99.9 19.192 19.212 0.020 55 24 no 0.198 0 0
1 98 GLN QE 126 no 50.0 100.0 0.024 0.024 0.000 1 0 no 0.000 0 0
1 100 LEU QB 39 no 100.0 100.0 3.898 3.899 0.002 19 8 no 0.107 0 0
1 100 LEU QD 13 no 100.0 100.0 2.123 2.124 0.001 44 17 no 0.063 0 0
1 101 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 ASP QB 106 no 100.0 100.0 0.944 0.944 0.000 6 2 no 0.000 0 0
1 103 ASP QB 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 104 GLU QB 50 no 100.0 100.0 0.522 0.523 0.000 17 6 no 0.043 0 0
1 104 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 106 LEU QB 48 no 100.0 100.0 0.725 0.725 0.000 17 5 no 0.000 0 0
1 106 LEU QD 7 no 100.0 99.8 8.195 8.213 0.018 50 21 no 0.193 0 0
1 107 GLU QG 59 no 100.0 100.0 0.992 0.992 0.000 15 2 no 0.033 0 0
1 108 LEU QB 27 no 100.0 99.9 0.185 0.185 0.000 21 9 no 0.065 0 0
1 108 LEU QD 16 no 100.0 99.4 2.670 2.687 0.017 37 19 no 0.181 0 0
1 109 LEU QB 40 no 100.0 99.9 2.205 2.206 0.001 19 9 no 0.091 0 0
1 109 LEU QD 1 no 100.0 100.0 16.423 16.424 0.001 63 25 no 0.085 0 0
1 110 SER QB 29 no 100.0 0.0 0.000 0.009 0.009 20 4 no 0.100 0 0
1 111 SER QB 91 no 100.0 100.0 1.303 1.303 0.000 9 2 no 0.039 0 0
1 112 ASP QB 55 no 90.0 95.1 0.329 0.346 0.017 16 6 no 0.191 0 0
1 113 GLY QA 44 no 100.0 100.0 0.660 0.660 0.000 18 5 no 0.050 0 0
1 114 MET QB 65 no 100.0 100.0 0.864 0.864 0.000 14 4 no 0.000 0 0
1 114 MET QG 61 no 100.0 98.6 0.282 0.286 0.004 15 6 no 0.128 0 0
1 115 LEU QB 24 no 75.0 86.8 0.101 0.117 0.015 23 12 no 0.191 0 0
1 115 LEU QD 2 no 100.0 99.8 22.820 22.868 0.048 57 30 no 0.347 0 0
1 116 VAL QG 4 no 100.0 100.0 26.973 26.980 0.007 55 26 no 0.174 0 0
1 117 LYS QB 37 no 100.0 99.8 0.720 0.721 0.002 19 6 no 0.129 0 0
1 120 LEU QB 28 no 100.0 99.8 6.136 6.148 0.012 21 11 no 0.124 0 0
1 120 LEU QD 10 no 100.0 99.8 19.786 19.818 0.033 48 22 no 0.232 0 0
1 122 VAL QG 5 no 100.0 100.0 27.083 27.085 0.002 54 15 no 0.071 0 0
1 123 MET QB 74 no 75.0 98.1 0.701 0.715 0.014 12 2 no 0.228 0 0
1 123 MET QG 25 no 90.0 99.5 1.445 1.453 0.008 21 6 no 0.130 0 0
1 124 GLY QA 116 no 55.0 55.0 0.003 0.005 0.002 3 0 no 0.151 0 0
1 125 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 LYS QD 80 no 100.0 96.5 0.115 0.119 0.004 11 1 no 0.179 0 0
1 126 LYS QG 68 no 100.0 100.0 1.176 1.177 0.000 13 1 no 0.047 0 0
1 127 ILE QG 31 no 100.0 100.0 0.307 0.307 0.000 20 7 no 0.000 0 0
1 129 LEU QB 34 no 100.0 96.8 1.252 1.293 0.042 20 10 no 0.232 0 0
1 129 LEU QD 12 no 100.0 99.9 5.172 5.178 0.007 47 22 no 0.137 0 0
1 130 GLY QA 120 no 70.0 100.0 0.060 0.060 0.000 2 0 no 0.000 0 0
1 132 LYS QB 43 no 100.0 99.0 0.274 0.277 0.003 18 4 no 0.123 0 0
1 132 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 GLU QB 90 no 100.0 100.0 2.112 2.112 0.000 9 2 no 0.040 0 0
1 134 ASP QB 100 no 95.0 100.0 0.284 0.284 0.000 7 2 no 0.000 0 0
1 135 GLN QG 54 no 90.0 59.7 0.037 0.062 0.025 16 4 no 0.242 0 0
1 136 TYR QB 79 no 100.0 99.9 0.432 0.432 0.000 11 1 no 0.074 0 0
1 137 LYS QD 58 no 100.0 99.9 1.221 1.222 0.001 15 2 no 0.095 0 0
1 137 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 138 GLU QB 84 no 100.0 99.7 0.962 0.965 0.003 10 3 no 0.106 0 0
1 138 GLU QG 89 no 65.0 100.0 0.016 0.016 0.000 9 2 no 0.000 0 0
1 140 TRP QB 67 no 100.0 100.0 0.876 0.876 0.000 14 8 no 0.031 0 0
1 141 LEU QB 47 no 100.0 99.6 1.300 1.304 0.005 17 5 no 0.139 0 0
1 141 LEU QD 14 no 100.0 100.0 18.191 18.197 0.006 41 15 no 0.174 0 0
stop_
save_