Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483081 | 1v5k RC | 10107 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v5k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.983
_Stereo_assign_list.Total_e_high_states 340.377
_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 6 SER QB 140 no 25.0 89.8 0.030 0.033 0.003 1 0 no 0.177 0 0
1 8 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ARG QG 77 no 80.0 89.7 0.613 0.683 0.070 7 0 no 0.584 0 2
1 10 ARG QD 96 no 95.0 88.1 0.062 0.070 0.008 6 0 no 0.262 0 0
1 10 ARG QG 76 no 80.0 78.8 0.107 0.136 0.029 7 0 no 0.618 0 1
1 12 ASP QB 81 no 100.0 99.7 1.573 1.578 0.005 7 1 no 0.108 0 0
1 13 MET QB 72 no 100.0 100.0 0.100 0.100 0.000 8 3 no 0.007 0 0
1 13 MET QG 28 no 100.0 99.9 3.151 3.153 0.002 13 5 no 0.089 0 0
1 14 LEU QB 29 no 100.0 99.7 0.212 0.213 0.001 13 7 no 0.083 0 0
1 14 LEU QD 10 no 100.0 99.9 7.753 7.758 0.005 21 4 no 0.092 0 0
1 16 TRP QB 80 no 100.0 96.7 0.823 0.851 0.028 7 1 no 0.747 0 1
1 17 ILE QG 75 no 85.0 100.0 0.003 0.003 0.000 7 0 no 0.000 0 0
1 18 ASN QD 62 no 100.0 100.0 0.133 0.133 0.000 9 4 no 0.000 0 0
1 19 GLU QB 100 no 100.0 99.1 0.067 0.068 0.001 6 2 no 0.040 0 0
1 19 GLU QG 86 no 100.0 100.0 1.351 1.351 0.000 7 2 no 0.016 0 0
1 20 SER QB 31 no 100.0 100.0 1.338 1.338 0.000 12 2 no 0.022 0 0
1 21 LEU QB 65 no 100.0 100.0 0.238 0.238 0.000 9 6 no 0.000 0 0
1 21 LEU QD 4 no 100.0 98.2 20.557 20.939 0.382 29 14 no 0.107 0 0
1 22 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LEU QB 68 no 100.0 99.2 0.796 0.802 0.006 8 2 no 0.116 0 0
1 23 LEU QD 23 no 100.0 99.6 4.298 4.315 0.017 14 6 no 0.223 0 0
1 24 ASN QB 125 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.132 0 0
1 24 ASN QD 136 no 85.0 100.0 0.048 0.048 0.000 2 2 no 0.000 0 0
1 25 LEU QB 85 no 100.0 100.0 0.510 0.510 0.000 7 2 no 0.000 0 0
1 25 LEU QD 14 no 100.0 100.0 5.636 5.636 0.000 18 10 no 0.024 0 0
1 27 LYS QB 32 no 100.0 100.0 1.915 1.915 0.000 12 3 no 0.000 0 0
1 28 ILE QG 59 no 100.0 98.6 2.350 2.383 0.032 9 2 no 0.233 0 0
1 29 GLU QB 111 no 100.0 100.0 1.249 1.249 0.000 5 1 no 0.059 0 0
1 29 GLU QG 47 no 90.0 97.7 2.554 2.613 0.059 10 2 no 0.648 0 2
1 30 GLN QB 39 no 100.0 93.4 0.140 0.150 0.010 11 7 no 0.108 0 0
1 30 GLN QE 64 no 100.0 100.0 1.422 1.422 0.000 9 6 no 0.000 0 0
1 30 GLN QG 20 no 100.0 100.0 0.826 0.826 0.000 15 8 no 0.022 0 0
1 31 LEU QB 55 no 100.0 100.0 0.212 0.212 0.000 10 4 no 0.031 0 0
1 31 LEU QD 7 no 100.0 100.0 22.849 22.850 0.000 24 9 no 0.042 0 0
1 32 CYS QB 89 no 100.0 99.9 0.068 0.068 0.000 7 3 no 0.022 0 0
1 33 SER QB 57 no 100.0 99.9 1.314 1.316 0.001 9 0 no 0.077 0 0
1 37 TYR QB 71 no 100.0 76.2 0.004 0.005 0.001 8 3 no 0.116 0 0
1 38 CYS QB 33 no 100.0 99.7 0.679 0.681 0.002 12 4 no 0.054 0 0
1 39 GLN QB 51 no 100.0 99.8 0.163 0.163 0.000 10 3 no 0.047 0 0
1 39 GLN QE 126 no 100.0 88.7 0.078 0.088 0.010 4 4 no 0.252 0 0
1 39 GLN QG 24 yes 100.0 96.6 0.511 0.529 0.018 14 7 no 0.252 0 0
1 40 PHE QB 46 no 100.0 100.0 0.987 0.987 0.000 10 2 no 0.016 0 0
1 41 MET QB 19 no 100.0 99.8 1.745 1.749 0.004 15 6 no 0.094 0 0
1 41 MET QG 17 no 100.0 99.7 3.553 3.564 0.011 16 4 no 0.144 0 0
1 42 ASP QB 26 no 100.0 100.0 2.364 2.365 0.001 13 4 no 0.042 0 0
1 43 MET QB 42 no 100.0 100.0 0.450 0.450 0.000 10 1 no 0.024 0 0
1 43 MET QG 119 no 55.0 86.6 0.102 0.118 0.016 4 0 no 0.516 0 2
1 44 LEU QB 30 no 100.0 99.9 1.632 1.634 0.001 12 2 no 0.055 0 0
1 44 LEU QD 12 no 100.0 100.0 10.232 10.232 0.000 18 5 no 0.014 0 0
1 45 PHE QB 25 no 100.0 100.0 1.169 1.169 0.000 13 4 no 0.028 0 0
1 46 PRO QB 132 no 25.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 46 PRO QD 118 no 100.0 99.7 0.573 0.575 0.002 4 0 no 0.134 0 0
1 48 SER QB 13 no 100.0 100.0 0.896 0.896 0.000 18 7 no 0.011 0 0
1 49 ILE QG 34 no 100.0 98.9 0.916 0.926 0.010 12 6 no 0.144 0 0
1 51 LEU QB 63 no 100.0 98.4 1.706 1.733 0.027 9 5 no 0.172 0 0
1 51 LEU QD 11 no 100.0 99.7 8.341 8.370 0.029 19 9 no 0.172 0 0
1 52 LYS QD 131 no 55.0 97.7 0.516 0.528 0.012 2 0 no 0.273 0 0
1 53 LYS QB 41 no 100.0 99.9 0.089 0.089 0.000 10 0 no 0.034 0 0
1 53 LYS QG 108 no 100.0 100.0 0.053 0.053 0.000 5 0 no 0.000 0 0
1 54 VAL QG 9 no 100.0 99.9 18.485 18.499 0.015 23 5 no 0.088 0 0
1 55 LYS QB 61 no 100.0 100.0 3.842 3.844 0.002 9 3 no 0.065 0 0
1 56 PHE QB 95 no 75.0 84.5 0.089 0.106 0.016 6 0 no 0.367 0 0
1 57 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 LYS QB 67 no 25.0 17.3 0.037 0.215 0.178 8 2 no 0.431 0 0
1 59 LYS QD 137 no 10.0 8.9 0.000 0.000 0.000 1 0 no 0.039 0 0
1 60 LEU QB 18 no 85.0 76.7 0.575 0.750 0.175 16 6 yes 1.088 3 3
1 60 LEU QD 27 no 45.0 29.6 2.313 7.820 5.507 13 5 yes 2.614 22 54
1 61 GLU QB 107 no 100.0 100.0 1.315 1.316 0.001 5 0 no 0.039 0 0
1 62 HIS QB 58 no 100.0 90.0 0.092 0.102 0.010 9 1 no 0.189 0 0
1 63 GLU QB 94 no 100.0 100.0 0.384 0.384 0.000 6 0 no 0.000 0 0
1 63 GLU QG 16 no 100.0 99.3 2.647 2.666 0.019 16 4 no 0.173 0 0
1 64 TYR QB 45 no 100.0 100.0 0.123 0.123 0.000 10 2 no 0.000 0 0
1 65 ILE QG 90 no 100.0 100.0 0.181 0.181 0.000 7 4 no 0.000 0 0
1 66 GLN QB 70 no 100.0 100.0 0.286 0.286 0.000 8 3 no 0.023 0 0
1 66 GLN QG 69 no 100.0 99.9 0.062 0.062 0.000 8 3 no 0.023 0 0
1 67 ASN QB 54 no 100.0 100.0 0.045 0.045 0.000 10 4 no 0.000 0 0
1 67 ASN QD 15 no 100.0 100.0 3.078 3.078 0.000 17 7 no 0.031 0 0
1 69 LYS QB 56 no 100.0 99.0 0.267 0.270 0.003 9 0 no 0.073 0 0
1 69 LYS QE 129 no 70.0 80.0 0.418 0.522 0.104 3 1 no 0.957 0 2
1 69 LYS QG 44 no 100.0 100.0 0.077 0.077 0.000 10 2 no 0.000 0 0
1 70 ILE QG 74 no 100.0 100.0 1.925 1.925 0.000 7 0 no 0.034 0 0
1 71 LEU QB 22 no 100.0 100.0 2.753 2.753 0.000 14 4 no 0.000 0 0
1 71 LEU QD 1 no 100.0 100.0 45.406 45.428 0.022 39 11 no 0.116 0 0
1 72 GLN QE 37 no 100.0 99.9 1.321 1.322 0.001 11 3 no 0.063 0 0
1 72 GLN QG 84 no 40.0 82.9 0.213 0.256 0.044 7 2 no 0.290 0 0
1 74 GLY QA 66 yes 100.0 99.7 0.710 0.713 0.002 8 1 no 0.081 0 0
1 75 PHE QB 50 no 100.0 100.0 0.365 0.365 0.000 10 3 no 0.000 0 0
1 76 LYS QG 110 no 80.0 88.3 1.549 1.753 0.204 5 1 no 0.807 0 4
1 77 ARG QB 73 no 100.0 99.9 0.979 0.980 0.001 8 4 no 0.088 0 0
1 77 ARG QD 113 no 95.0 99.9 0.078 0.078 0.000 5 2 no 0.021 0 0
1 77 ARG QG 83 no 95.0 92.0 2.368 2.573 0.205 7 2 yes 1.007 1 5
1 78 MET QB 112 no 100.0 100.0 0.422 0.422 0.000 5 2 no 0.028 0 0
1 78 MET QG 49 no 100.0 100.0 0.401 0.401 0.000 10 3 no 0.000 0 0
1 80 VAL QG 5 no 100.0 100.0 22.622 22.623 0.000 27 6 no 0.043 0 0
1 81 ASP QB 117 no 25.0 36.1 0.001 0.003 0.002 4 0 no 0.087 0 0
1 82 LYS QB 60 no 95.0 100.0 0.126 0.126 0.000 9 3 no 0.010 0 0
1 82 LYS QD 98 no 100.0 100.0 1.627 1.627 0.000 6 1 no 0.000 0 0
1 82 LYS QE 88 no 70.0 55.6 0.004 0.008 0.003 7 3 no 0.138 0 0
1 82 LYS QG 87 no 100.0 100.0 0.143 0.143 0.000 7 3 no 0.000 0 0
1 83 ILE QG 106 no 80.0 90.3 0.091 0.101 0.010 5 0 no 0.266 0 0
1 84 ILE QG 21 no 100.0 99.9 1.955 1.958 0.002 14 0 no 0.077 0 0
1 85 PRO QB 105 no 70.0 83.0 0.118 0.142 0.024 5 0 no 0.308 0 0
1 85 PRO QD 82 no 35.0 100.0 0.033 0.033 0.000 7 2 no 0.000 0 0
1 85 PRO QG 101 no 100.0 96.4 0.162 0.168 0.006 6 3 no 0.105 0 0
1 86 VAL QG 8 no 100.0 100.0 18.590 18.594 0.004 23 5 no 0.084 0 0
1 87 ASP QB 104 no 90.0 59.7 0.012 0.020 0.008 5 0 no 0.336 0 0
1 88 LYS QD 141 no 90.0 100.0 0.695 0.695 0.000 1 1 no 0.000 0 0
1 88 LYS QG 103 no 15.0 1.1 0.000 0.005 0.005 5 0 no 0.247 0 0
1 89 LEU QB 53 no 100.0 100.0 0.205 0.205 0.000 10 4 no 0.000 0 0
1 89 LEU QD 6 no 100.0 100.0 16.783 16.787 0.004 27 11 no 0.096 0 0
1 90 VAL QG 2 no 100.0 100.0 13.081 13.085 0.003 31 7 no 0.081 0 0
1 91 LYS QB 93 no 100.0 99.9 0.143 0.143 0.000 6 0 no 0.044 0 0
1 92 GLY QA 115 no 100.0 99.8 0.573 0.574 0.001 5 4 no 0.081 0 0
1 93 LYS QB 134 no 90.0 46.8 0.028 0.061 0.032 2 1 no 0.632 0 1
1 93 LYS QG 109 no 25.0 50.5 0.012 0.024 0.012 5 1 no 0.328 0 0
1 94 PHE QB 99 no 100.0 92.9 0.205 0.221 0.016 6 2 no 0.554 0 1
1 95 GLN QB 102 no 85.0 57.0 0.199 0.350 0.150 5 0 yes 1.010 1 4
1 95 GLN QE 135 no 70.0 100.0 0.033 0.033 0.000 2 2 no 0.000 0 0
1 95 GLN QG 124 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.090 0 0
1 96 ASP QB 79 no 100.0 100.0 3.113 3.113 0.000 7 1 no 0.047 0 0
1 97 ASN QB 36 no 75.0 93.7 0.008 0.008 0.001 11 3 no 0.249 0 0
1 97 ASN QD 38 no 100.0 100.0 1.482 1.482 0.000 11 5 no 0.017 0 0
1 98 PHE QB 35 no 100.0 99.9 2.670 2.673 0.003 11 1 no 0.082 0 0
1 99 GLU QB 121 no 100.0 100.0 1.865 1.865 0.000 4 1 no 0.064 0 0
1 99 GLU QG 97 no 70.0 72.4 0.499 0.690 0.190 6 1 yes 0.993 0 14
1 101 VAL QG 3 no 100.0 100.0 22.741 22.749 0.008 31 11 no 0.151 0 0
1 102 GLN QB 130 no 100.0 100.0 0.139 0.139 0.000 2 0 no 0.000 0 0
1 102 GLN QE 123 no 100.0 99.9 0.008 0.009 0.000 4 2 no 0.284 0 0
1 102 GLN QG 48 no 100.0 96.6 1.560 1.615 0.055 10 3 no 0.271 0 0
1 103 TRP QB 40 no 100.0 93.5 0.125 0.134 0.009 10 0 no 0.137 0 0
1 104 PHE QB 43 no 100.0 99.9 1.947 1.949 0.001 10 2 no 0.068 0 0
1 105 LYS QB 52 no 100.0 100.0 4.451 4.452 0.001 10 4 no 0.068 0 0
1 105 LYS QD 114 yes 80.0 95.5 0.141 0.147 0.007 5 3 no 0.214 0 0
1 105 LYS QE 122 no 85.0 61.1 0.141 0.231 0.090 4 2 yes 1.009 1 2
1 105 LYS QG 120 no 95.0 100.0 0.005 0.005 0.000 4 1 no 0.267 0 0
1 106 LYS QG 116 no 35.0 45.4 0.009 0.021 0.011 4 0 no 0.348 0 0
1 107 PHE QB 92 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 108 PHE QB 78 no 100.0 99.9 0.164 0.164 0.000 7 1 no 0.051 0 0
1 109 ASP QB 91 no 30.0 46.6 0.005 0.011 0.006 6 0 no 0.193 0 0
1 110 SER QB 127 no 65.0 98.6 0.007 0.007 0.000 3 0 no 0.034 0 0
stop_
save_