Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406969 | 1xyk RC | 6378 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xyk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 8.7
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 19.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.751
_Stereo_assign_list.Total_e_high_states 251.440
_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 VAL QG 88 no 100.0 99.7 1.292 1.297 0.004 5 0 no 0.116 0 0
1 2 VAL QG 87 no 100.0 99.6 2.294 2.304 0.010 5 0 no 0.138 0 0
1 5 LEU QB 36 no 60.0 13.1 0.143 1.086 0.943 9 5 yes 1.108 7 23
1 5 LEU QD 9 no 40.0 22.4 0.199 0.887 0.689 15 9 yes 2.124 2 17
1 6 GLY QA 110 no 40.0 13.9 0.076 0.548 0.472 4 1 no 0.481 0 0
1 7 GLY QA 128 no 85.0 85.6 0.011 0.013 0.002 2 0 no 0.191 0 0
1 8 TYR QB 30 no 100.0 99.3 0.478 0.481 0.003 9 2 no 0.092 0 0
1 9 MET QB 28 no 70.0 93.4 0.214 0.229 0.015 9 0 yes 1.583 1 5
1 10 LEU QB 76 no 45.0 36.6 0.012 0.034 0.021 6 4 no 0.047 0 0
1 10 LEU QD 5 no 65.0 42.7 1.642 3.849 2.207 22 12 yes 2.358 26 43
1 11 GLY QA 43 yes 85.0 91.2 0.211 0.232 0.020 8 2 no 0.402 0 0
1 12 SER QB 63 no 75.0 88.4 0.096 0.109 0.013 6 0 no 0.104 0 0
1 14 MET QG 62 no 65.0 68.8 0.863 1.255 0.391 6 0 yes 1.629 12 13
1 15 SER QB 86 no 60.0 23.9 0.003 0.012 0.009 5 0 no 0.198 0 0
1 16 ARG QD 55 no 65.0 8.9 0.085 0.947 0.862 7 2 yes 1.449 7 10
1 16 ARG QG 137 no 5.0 47.9 0.001 0.002 0.001 1 0 no 0.073 0 0
1 17 PRO QB 109 no 100.0 90.0 1.485 1.651 0.166 4 1 no 0.044 0 0
1 17 PRO QD 115 no 85.0 99.7 0.178 0.178 0.000 4 2 no 0.086 0 0
1 17 PRO QG 114 no 85.0 99.9 0.681 0.681 0.000 4 2 no 0.073 0 0
1 18 LEU QB 16 yes 90.0 80.5 4.436 5.507 1.071 12 5 yes 1.650 8 15
1 18 LEU QD 11 no 95.0 93.3 0.347 0.372 0.025 14 4 no 0.138 0 0
1 19 ILE QG 53 no 35.0 27.2 0.107 0.394 0.287 7 1 yes 1.092 1 8
1 20 HIS QB 85 no 55.0 55.7 0.018 0.032 0.014 5 0 no 0.347 0 0
1 21 PHE QB 66 no 65.0 93.2 0.030 0.032 0.002 6 1 no 0.077 0 0
1 23 ASN QB 35 no 80.0 74.0 0.021 0.028 0.007 9 4 no 0.210 0 0
1 23 ASN QD 57 no 100.0 98.6 0.341 0.346 0.005 7 4 no 0.089 0 0
1 25 TYR QB 94 no 100.0 99.9 2.148 2.149 0.001 5 1 no 0.067 0 0
1 26 GLU QB 18 no 100.0 99.7 2.855 2.862 0.008 11 2 no 0.091 0 0
1 26 GLU QG 15 yes 100.0 98.8 0.507 0.513 0.006 12 0 no 0.098 0 0
1 27 ASP QB 52 no 100.0 99.8 1.874 1.878 0.005 7 1 no 0.078 0 0
1 28 ARG QB 42 no 100.0 99.8 5.551 5.563 0.012 8 2 no 0.091 0 0
1 28 ARG QG 93 no 100.0 98.7 0.194 0.196 0.003 5 1 no 0.083 0 0
1 29 TYR QB 51 no 90.0 99.7 0.196 0.197 0.001 7 0 no 0.080 0 0
1 30 TYR QB 107 no 95.0 99.9 1.003 1.004 0.001 4 0 no 0.142 0 0
1 31 ARG QG 106 no 40.0 28.2 0.001 0.003 0.002 4 0 no 0.087 0 0
1 32 GLU QG 74 no 100.0 99.7 1.988 1.994 0.006 6 2 no 0.091 0 0
1 33 ASN QB 108 yes 80.0 77.7 0.820 1.055 0.236 4 1 yes 1.803 1 2
1 33 ASN QD 105 no 35.0 98.6 0.078 0.080 0.001 4 0 no 0.077 0 0
1 34 MET QB 104 no 60.0 51.4 0.005 0.010 0.005 4 0 no 0.127 0 0
1 34 MET QG 92 no 35.0 30.7 0.043 0.139 0.096 5 1 no 0.661 0 3
1 35 TYR QB 103 no 60.0 99.1 0.003 0.003 0.000 4 0 no 0.023 0 0
1 36 ARG QB 54 no 45.0 23.9 0.006 0.025 0.019 7 2 no 0.414 0 0
1 36 ARG QD 124 no 65.0 2.1 0.005 0.221 0.217 3 3 no 0.784 0 1
1 36 ARG QG 102 no 40.0 99.6 0.060 0.060 0.000 4 0 no 0.071 0 0
1 37 TYR QB 123 no 25.0 65.4 0.046 0.070 0.024 3 1 no 0.329 0 0
1 38 PRO QB 101 no 95.0 97.9 0.171 0.175 0.004 4 0 no 0.090 0 0
1 38 PRO QD 113 no 100.0 99.4 2.332 2.346 0.014 4 2 no 0.248 0 0
1 38 PRO QG 131 no 100.0 99.8 2.743 2.749 0.006 2 1 no 0.111 0 0
1 39 ASP QB 120 no 80.0 80.2 0.041 0.052 0.010 3 0 no 0.433 0 0
1 40 GLN QB 13 no 100.0 91.8 3.053 3.326 0.273 14 7 no 0.087 0 0
1 40 GLN QE 8 no 100.0 99.4 1.818 1.830 0.012 16 7 no 0.085 0 0
1 40 GLN QG 73 no 90.0 94.7 1.482 1.565 0.083 6 2 no 0.081 0 0
1 41 VAL QG 1 no 100.0 99.8 14.033 14.058 0.025 28 7 no 0.148 0 0
1 42 TYR QB 84 no 100.0 99.9 1.937 1.939 0.003 5 0 no 0.098 0 0
1 43 TYR QB 127 no 100.0 99.2 0.518 0.522 0.004 2 0 no 0.106 0 0
1 44 ARG QB 130 no 85.0 64.0 0.157 0.246 0.089 2 1 no 0.786 0 3
1 44 ARG QD 100 no 65.0 30.6 0.127 0.414 0.288 4 0 yes 1.194 3 10
1 44 ARG QG 129 no 35.0 90.4 0.075 0.083 0.008 2 1 no 0.647 0 3
1 45 PRO QB 136 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.095 0 0
1 45 PRO QD 72 no 90.0 95.9 0.360 0.375 0.015 6 2 no 0.381 0 0
1 46 VAL QG 27 yes 100.0 99.0 1.310 1.324 0.014 9 0 no 0.133 0 0
1 49 TYR QB 122 no 95.0 99.8 3.877 3.884 0.008 3 1 no 0.257 0 0
1 50 SER QB 134 no 60.0 25.6 0.249 0.975 0.726 2 2 yes 1.203 2 6
1 51 ASN QD 58 yes 90.0 67.0 2.799 4.177 1.378 7 5 yes 1.754 11 15
1 52 GLN QB 46 yes 95.0 98.4 0.285 0.290 0.005 8 3 no 0.257 0 0
1 52 GLN QE 138 no 40.0 98.8 0.014 0.014 0.000 1 1 no 0.058 0 0
1 52 GLN QG 133 no 60.0 56.1 0.591 1.053 0.462 2 2 yes 1.394 7 9
1 53 ASN QB 71 no 100.0 73.0 0.021 0.029 0.008 6 2 no 0.181 0 0
1 53 ASN QD 20 no 100.0 53.9 4.810 8.926 4.116 11 8 yes 2.682 20 26
1 54 ASN QB 112 no 40.0 8.6 0.015 0.175 0.160 4 2 no 0.319 0 0
1 54 ASN QD 91 no 100.0 99.4 1.615 1.625 0.010 5 1 no 0.111 0 0
1 56 VAL QG 41 no 60.0 41.8 2.955 7.061 4.106 8 2 yes 2.726 30 47
1 57 ARG QB 40 yes 95.0 98.4 0.310 0.315 0.005 8 2 no 0.095 0 0
1 57 ARG QD 95 no 50.0 15.4 0.232 1.505 1.273 5 3 yes 1.348 8 18
1 57 ARG QG 132 no 85.0 91.5 0.214 0.234 0.020 2 2 no 0.000 0 0
1 58 ASP QB 135 no 20.0 47.4 0.005 0.012 0.006 1 0 no 0.349 0 0
1 59 CYS QB 50 no 95.0 56.1 0.054 0.096 0.042 7 0 yes 1.116 1 2
1 60 VAL QG 4 no 100.0 99.3 8.494 8.558 0.064 23 10 no 0.127 0 0
1 61 ASN QB 33 no 95.0 92.3 1.710 1.852 0.142 9 3 yes 1.180 2 2
1 61 ASN QD 12 no 95.0 81.3 2.620 3.222 0.602 14 5 yes 1.619 5 10
1 62 ILE QG 61 no 25.0 11.7 0.000 0.003 0.003 6 0 no 0.115 0 0
1 64 VAL QG 7 no 70.0 50.9 2.074 4.074 2.000 20 1 yes 2.408 6 27
1 65 LYS QB 60 no 85.0 88.5 0.111 0.126 0.014 6 0 no 0.378 0 0
1 65 LYS QG 65 no 35.0 83.7 0.083 0.099 0.016 6 1 no 0.389 0 0
1 66 GLN QB 23 no 100.0 99.6 0.873 0.877 0.003 10 3 no 0.090 0 0
1 66 GLN QE 14 no 95.0 90.7 4.030 4.442 0.412 14 9 no 0.109 0 0
1 66 GLN QG 32 no 45.0 4.6 0.010 0.205 0.196 9 3 no 0.112 0 0
1 67 HIS QB 83 no 95.0 99.8 0.956 0.959 0.002 5 0 no 0.096 0 0
1 69 VAL QG 38 no 100.0 99.8 6.581 6.598 0.016 8 0 no 0.115 0 0
1 74 LYS QB 49 no 100.0 99.9 0.626 0.627 0.000 7 0 no 0.081 0 0
1 74 LYS QG 48 no 100.0 99.5 2.679 2.692 0.013 7 0 no 0.102 0 0
1 75 GLY QA 119 no 100.0 58.6 0.001 0.002 0.001 3 0 no 0.095 0 0
1 76 GLU QB 26 no 90.0 32.4 0.027 0.083 0.056 9 0 no 0.779 0 2
1 77 ASN QB 111 no 65.0 19.8 0.051 0.256 0.205 4 2 no 0.741 0 7
1 77 ASN QD 70 no 100.0 97.7 2.712 2.776 0.064 6 2 no 0.437 0 0
1 78 PHE QB 118 no 85.0 81.4 0.150 0.184 0.034 3 0 no 0.498 0 0
1 80 GLU QB 117 no 35.0 29.6 0.024 0.081 0.057 3 0 no 0.467 0 0
1 80 GLU QG 99 no 65.0 47.7 0.013 0.028 0.015 4 0 no 0.549 0 1
1 82 ASP QB 17 yes 85.0 90.5 3.765 4.161 0.395 11 0 yes 1.335 2 8
1 83 MET QB 82 no 100.0 98.7 0.090 0.091 0.001 5 0 no 0.527 0 3
1 84 LYS QB 81 no 90.0 58.6 0.008 0.014 0.006 5 0 no 0.090 0 0
1 84 LYS QG 116 no 95.0 83.6 0.015 0.018 0.003 3 0 no 0.079 0 0
1 85 ILE QG 80 no 95.0 99.8 0.995 0.997 0.002 5 0 no 0.103 0 0
1 86 MET QB 59 no 70.0 80.5 0.442 0.549 0.107 6 0 yes 1.314 7 10
1 86 MET QG 79 no 70.0 59.5 0.289 0.485 0.197 5 0 yes 1.083 3 13
1 87 GLU QB 90 yes 100.0 100.0 0.834 0.834 0.000 5 1 no 0.000 0 0
1 87 GLU QG 34 no 95.0 99.1 1.849 1.867 0.017 9 4 no 0.297 0 0
1 88 ARG QB 10 no 90.0 96.5 0.083 0.086 0.003 14 3 no 0.087 0 0
1 88 ARG QD 69 no 65.0 69.3 0.106 0.152 0.047 6 2 no 0.595 0 2
1 88 ARG QG 39 no 85.0 94.8 0.315 0.332 0.017 8 1 no 0.373 0 0
1 89 VAL QG 2 no 100.0 99.8 20.071 20.113 0.041 27 8 no 0.146 0 0
1 90 VAL QG 6 no 100.0 99.7 25.083 25.157 0.075 21 5 no 0.117 0 0
1 91 GLU QB 56 no 100.0 90.2 0.107 0.119 0.012 7 3 no 0.114 0 0
1 91 GLU QG 75 no 60.0 69.1 0.752 1.088 0.336 6 3 no 0.359 0 0
1 92 GLN QB 29 no 100.0 99.7 4.218 4.229 0.011 9 2 no 0.115 0 0
1 92 GLN QG 98 no 100.0 97.9 0.704 0.719 0.015 4 0 no 0.110 0 0
1 93 MET QB 22 yes 100.0 99.4 0.481 0.484 0.003 10 3 no 0.086 0 0
1 93 MET QG 19 no 100.0 99.7 0.643 0.645 0.002 11 4 no 0.082 0 0
1 94 CYS QB 68 no 100.0 98.4 0.213 0.216 0.003 6 2 no 0.073 0 0
1 95 VAL QG 3 no 100.0 96.4 40.171 41.681 1.509 23 10 yes 1.541 3 4
1 97 GLN QB 45 no 20.0 94.0 0.019 0.020 0.001 8 3 no 0.090 0 0
1 97 GLN QE 24 no 85.0 87.8 0.520 0.593 0.073 10 5 no 0.629 0 2
1 97 GLN QG 121 no 50.0 99.1 0.248 0.250 0.002 3 1 no 0.098 0 0
1 98 TYR QB 64 no 35.0 72.3 0.130 0.179 0.050 6 1 no 0.143 0 0
1 99 GLN QB 44 no 95.0 99.5 0.269 0.270 0.001 8 3 no 0.067 0 0
1 99 GLN QE 37 no 85.0 84.7 1.034 1.221 0.187 9 7 yes 1.179 3 3
1 99 GLN QG 31 no 85.0 41.7 0.015 0.035 0.020 9 3 no 0.286 0 0
1 100 LYS QB 78 no 75.0 95.5 0.637 0.667 0.030 5 0 no 0.375 0 0
1 100 LYS QG 77 no 60.0 81.2 0.186 0.229 0.043 5 0 yes 1.104 1 6
1 101 GLU QB 126 no 75.0 87.8 0.195 0.223 0.027 2 0 no 0.425 0 0
1 101 GLU QG 67 no 40.0 73.4 0.137 0.187 0.050 6 2 no 0.629 0 1
1 102 SER QB 97 no 95.0 66.6 0.000 0.000 0.000 4 0 no 0.059 0 0
1 103 GLU QG 125 no 50.0 20.1 0.001 0.006 0.005 2 0 no 0.263 0 0
1 105 TYR QB 47 no 80.0 92.9 0.123 0.133 0.009 7 0 no 0.274 0 0
1 106 TYR QB 96 yes 100.0 96.8 0.165 0.171 0.005 4 0 no 0.087 0 0
1 107 GLN QB 21 no 75.0 36.8 0.770 2.094 1.324 10 2 yes 1.267 2 3
1 107 GLN QE 89 no 100.0 99.6 1.142 1.147 0.005 5 1 no 0.085 0 0
1 108 ARG QB 25 no 75.0 57.3 0.191 0.334 0.143 9 0 no 0.792 0 6
stop_
save_