Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407007 | 1xyu RC | 6381 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xyu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 16.1
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 16.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 58.195
_Stereo_assign_list.Total_e_high_states 320.509
_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 86 yes 85.0 79.5 2.174 2.736 0.562 8 0 yes 2.113 3 4
1 2 VAL QG 15 no 85.0 41.8 0.831 1.986 1.155 18 4 yes 1.824 8 15
1 5 LEU QB 25 yes 95.0 96.7 0.228 0.235 0.008 15 6 no 0.070 0 0
1 5 LEU QD 4 no 50.0 15.1 0.321 2.119 1.798 35 16 yes 1.678 13 35
1 6 GLY QA 134 no 70.0 52.7 0.056 0.106 0.050 2 0 no 0.485 0 0
1 7 GLY QA 141 no 70.0 49.1 0.000 0.001 0.000 1 0 no 0.100 0 0
1 8 TYR QB 29 no 90.0 28.6 0.205 0.715 0.511 14 5 no 0.100 0 0
1 9 MET QB 104 no 70.0 90.4 0.202 0.224 0.022 6 0 no 0.931 0 8
1 10 LEU QB 83 no 90.0 82.5 0.015 0.018 0.003 9 4 no 0.086 0 0
1 10 LEU QD 8 no 60.0 32.4 1.575 4.862 3.287 27 15 yes 2.206 20 47
1 11 GLY QA 108 no 85.0 50.1 0.017 0.033 0.016 6 2 no 0.458 0 0
1 12 SER QB 95 no 85.0 87.6 0.757 0.864 0.107 7 1 no 0.531 0 3
1 14 MET QG 73 yes 90.0 95.9 0.171 0.178 0.007 9 0 no 0.196 0 0
1 15 SER QB 122 no 80.0 62.0 0.047 0.076 0.029 4 0 no 0.410 0 0
1 16 ARG QD 121 no 85.0 98.8 0.325 0.329 0.004 4 0 no 0.101 0 0
1 16 ARG QG 111 no 80.0 73.1 0.766 1.048 0.282 5 0 yes 1.324 2 4
1 17 PRO QB 65 yes 100.0 99.5 4.185 4.206 0.021 10 5 no 0.106 0 0
1 17 PRO QD 48 no 75.0 69.3 0.064 0.092 0.028 12 8 no 0.269 0 0
1 17 PRO QG 31 yes 75.0 95.6 0.151 0.158 0.007 14 10 no 0.198 0 0
1 18 LEU QB 37 yes 100.0 99.4 1.450 1.459 0.009 13 4 no 0.099 0 0
1 18 LEU QD 11 no 100.0 97.9 3.961 4.046 0.084 21 7 no 0.446 0 0
1 19 ILE QG 12 no 100.0 35.8 0.886 2.475 1.589 21 8 no 0.094 0 0
1 20 HIS QB 120 no 95.0 98.4 0.021 0.021 0.000 4 0 no 0.065 0 0
1 21 PHE QB 55 no 100.0 100.0 0.004 0.004 0.000 11 4 no 0.084 0 0
1 23 ASN QB 63 no 100.0 98.1 1.570 1.600 0.030 10 4 no 0.319 0 0
1 23 ASN QD 100 no 100.0 97.8 1.447 1.481 0.033 7 4 no 0.319 0 0
1 25 TYR QB 119 yes 95.0 95.1 0.219 0.231 0.011 4 0 no 0.231 0 0
1 26 GLU QB 22 no 100.0 99.9 0.481 0.481 0.001 16 7 no 0.081 0 0
1 26 GLU QG 34 yes 100.0 98.2 0.142 0.145 0.003 13 1 no 0.074 0 0
1 27 ASP QB 94 no 60.0 16.3 0.109 0.666 0.558 7 0 yes 1.195 2 19
1 28 ARG QG 51 no 65.0 65.7 0.081 0.124 0.042 11 2 no 0.373 0 0
1 29 TYR QB 72 no 100.0 84.4 0.485 0.575 0.090 9 0 no 0.729 0 3
1 30 TYR QB 71 no 100.0 99.7 0.108 0.108 0.000 9 0 no 0.071 0 0
1 31 ARG QB 47 yes 100.0 99.8 3.893 3.901 0.008 12 5 no 0.096 0 0
1 31 ARG QD 39 no 95.0 71.8 0.405 0.563 0.159 13 5 no 0.474 0 0
1 31 ARG QG 61 no 100.0 97.9 0.264 0.270 0.006 10 3 no 0.085 0 0
1 32 GLU QG 97 no 100.0 99.5 1.006 1.011 0.005 7 2 no 0.094 0 0
1 33 ASN QB 90 no 95.0 96.5 1.384 1.435 0.051 8 3 no 0.924 0 1
1 33 ASN QD 49 no 100.0 99.9 2.013 2.016 0.003 11 1 no 0.078 0 0
1 34 MET QB 43 no 85.0 72.0 0.960 1.333 0.373 12 1 no 0.967 0 10
1 34 MET QG 33 no 50.0 19.6 0.096 0.488 0.392 13 1 yes 0.757 0 13
1 35 TYR QB 126 no 75.0 95.3 0.003 0.003 0.000 3 0 no 0.053 0 0
1 36 ARG QB 88 no 95.0 78.3 0.037 0.047 0.010 8 2 no 0.467 0 0
1 36 ARG QD 64 no 95.0 94.9 1.418 1.495 0.076 10 5 no 0.662 0 2
1 36 ARG QG 103 no 90.0 93.9 0.060 0.064 0.004 6 0 no 0.390 0 0
1 36 ARG QH2 143 no 100.0 100.0 0.071 0.071 0.000 1 1 no 0.662 0 2
1 37 TYR QB 84 yes 100.0 75.2 2.836 3.773 0.937 9 6 no 0.486 0 0
1 38 PRO QB 80 no 100.0 22.8 0.529 2.325 1.796 9 2 no 0.109 0 0
1 38 PRO QD 54 no 95.0 38.6 0.918 2.376 1.458 11 4 no 0.080 0 0
1 38 PRO QG 128 no 95.0 66.7 0.337 0.504 0.168 3 1 no 0.105 0 0
1 39 ASN QB 87 no 50.0 13.5 0.024 0.176 0.152 8 2 no 0.652 0 7
1 39 ASN QD 107 no 80.0 40.9 0.005 0.012 0.007 6 2 no 0.330 0 0
1 40 GLN QB 17 no 90.0 81.1 1.136 1.402 0.265 18 11 no 0.848 0 2
1 40 GLN QE 16 no 100.0 92.5 1.488 1.608 0.120 18 8 no 0.733 0 3
1 40 GLN QG 19 yes 85.0 49.3 0.380 0.770 0.390 17 7 no 0.453 0 0
1 41 VAL QG 5 no 95.0 95.5 20.070 21.021 0.951 33 8 yes 2.312 6 12
1 42 TYR QB 70 no 100.0 99.9 0.426 0.426 0.001 9 0 no 0.065 0 0
1 43 TYR QB 125 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.062 0 0
1 44 ARG QB 117 no 100.0 100.0 0.488 0.488 0.000 5 3 no 0.000 0 0
1 44 ARG QD 110 no 75.0 62.1 0.095 0.153 0.058 5 0 no 0.704 0 1
1 44 ARG QG 59 no 30.0 94.9 0.021 0.022 0.001 10 0 no 0.095 0 0
1 45 PRO QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 99 no 75.0 100.0 0.293 0.293 0.000 7 3 no 0.000 0 0
1 45 PRO QG 140 no 80.0 99.8 0.348 0.349 0.001 1 0 no 0.078 0 0
1 46 VAL QG 2 no 60.0 38.1 1.116 2.930 1.814 42 13 yes 1.207 11 42
1 47 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 HIS QB 131 no 25.0 61.1 0.004 0.006 0.002 2 0 no 0.133 0 0
1 49 TYR QB 139 no 55.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 50 SER QB 137 no 5.0 46.4 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 ASN QB 115 no 70.0 61.8 1.006 1.628 0.622 5 2 no 1.000 0 5
1 51 ASN QD 136 yes 80.0 61.2 1.055 1.723 0.668 2 2 no 0.050 0 0
1 52 GLN QB 106 no 95.0 39.8 0.421 1.059 0.638 6 2 yes 1.684 5 7
1 52 GLN QE 56 no 100.0 77.0 3.891 5.051 1.160 11 5 yes 1.513 10 20
1 52 GLN QG 116 no 55.0 36.0 0.036 0.099 0.063 5 3 no 0.390 0 0
1 53 ASN QB 98 no 65.0 45.5 0.819 1.803 0.983 7 3 yes 1.520 6 10
1 53 ASN QD 124 no 100.0 99.8 0.824 0.825 0.002 4 2 no 0.081 0 0
1 54 ASN QB 105 no 65.0 64.6 0.022 0.035 0.012 6 1 no 0.457 0 0
1 54 ASN QD 127 no 90.0 99.6 0.508 0.510 0.002 3 1 no 0.089 0 0
1 55 PHE QB 123 no 85.0 97.0 0.045 0.047 0.001 4 2 no 0.100 0 0
1 56 VAL QG 6 no 100.0 99.7 23.985 24.069 0.084 30 13 no 0.390 0 0
1 58 ASP QB 102 no 80.0 91.4 0.063 0.069 0.006 6 0 no 0.154 0 0
1 59 CYS QB 82 no 100.0 99.7 0.476 0.477 0.001 9 3 no 0.106 0 0
1 60 VAL QG 7 no 100.0 97.5 32.257 33.092 0.836 29 7 no 0.326 0 0
1 61 ASN QB 79 no 100.0 99.6 1.930 1.938 0.008 9 2 no 0.101 0 0
1 61 ASN QD 114 no 75.0 93.4 0.088 0.094 0.006 5 2 no 0.104 0 0
1 62 ILE QG 69 no 100.0 92.3 0.003 0.003 0.000 9 0 no 0.077 0 0
1 64 VAL QG 9 no 100.0 94.4 18.108 19.172 1.065 26 8 yes 0.973 0 19
1 65 LYS QB 32 no 100.0 97.2 0.289 0.297 0.008 13 0 no 0.111 0 0
1 65 LYS QG 44 no 80.0 42.2 0.044 0.104 0.060 12 2 no 0.302 0 0
1 66 GLN QB 36 yes 100.0 99.0 0.581 0.587 0.006 13 4 no 0.103 0 0
1 66 GLN QE 66 no 75.0 4.1 0.153 3.699 3.545 10 7 yes 3.128 12 14
1 66 GLN QG 21 yes 100.0 98.7 0.577 0.584 0.007 16 7 no 0.099 0 0
1 67 HIS QB 93 no 90.0 99.9 0.554 0.555 0.000 7 0 no 0.062 0 0
1 69 VAL QG 13 no 100.0 91.5 9.796 10.703 0.907 20 3 yes 1.556 6 12
1 74 LYS QB 42 no 100.0 99.4 0.807 0.812 0.005 12 0 no 0.081 0 0
1 74 LYS QG 58 no 90.0 73.6 0.166 0.225 0.059 10 0 yes 1.000 1 1
1 76 GLU QG 68 no 50.0 20.8 0.158 0.761 0.603 9 0 yes 2.110 3 10
1 77 ASN QB 96 no 65.0 59.4 0.042 0.071 0.029 7 2 no 0.654 0 3
1 77 ASN QD 113 no 90.0 49.5 6.319 12.770 6.451 5 2 yes 4.284 16 17
1 78 PHE QB 28 no 100.0 99.7 1.759 1.765 0.006 14 4 no 0.096 0 0
1 80 GLU QB 60 no 95.0 82.9 0.607 0.733 0.125 10 3 no 0.440 0 0
1 80 GLU QG 81 no 60.0 18.4 0.029 0.155 0.127 9 3 no 0.440 0 0
1 82 ASP QB 26 no 95.0 99.6 1.227 1.231 0.004 14 1 no 0.105 0 0
1 83 ILE QG 45 yes 95.0 99.3 0.554 0.558 0.004 12 3 no 0.090 0 0
1 84 LYS QB 85 yes 90.0 89.8 0.271 0.301 0.031 8 0 no 0.479 0 0
1 84 LYS QG 67 no 80.0 64.3 0.060 0.094 0.033 9 0 no 0.368 0 0
1 85 ILE QG 92 no 75.0 100.0 0.082 0.082 0.000 7 0 no 0.000 0 0
1 86 MET QB 27 yes 90.0 40.4 1.111 2.750 1.639 14 4 yes 0.843 0 27
1 86 MET QG 89 no 100.0 83.0 5.434 6.543 1.110 8 3 no 0.067 0 0
1 87 GLU QB 52 no 100.0 99.4 1.314 1.322 0.008 11 3 no 0.102 0 0
1 87 GLU QG 20 no 50.0 45.1 0.531 1.178 0.647 16 7 yes 1.662 10 10
1 88 ARG QB 10 no 70.0 65.7 0.191 0.291 0.100 21 6 no 0.355 0 0
1 88 ARG QD 23 yes 75.0 97.0 0.437 0.451 0.014 15 5 no 0.186 0 0
1 88 ARG QG 18 no 40.0 3.5 0.016 0.439 0.423 17 2 no 0.909 0 15
1 88 ARG QH1 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 VAL QG 1 no 100.0 95.3 32.537 34.156 1.619 43 16 yes 1.877 9 16
1 90 VAL QG 3 no 75.0 72.6 33.197 45.710 12.513 39 14 yes 2.485 62 107
1 92 GLN QB 30 no 100.0 94.4 0.863 0.914 0.052 14 6 no 0.236 0 0
1 92 GLN QE 41 no 100.0 99.5 1.128 1.133 0.006 13 7 no 0.096 0 0
1 92 GLN QG 24 yes 100.0 88.1 0.455 0.517 0.062 15 6 no 0.236 0 0
1 93 MET QG 14 yes 90.0 97.6 0.517 0.530 0.013 20 10 no 0.269 0 0
1 94 CYS QB 40 no 100.0 66.1 1.117 1.691 0.574 13 7 no 0.085 0 0
1 95 ILE QG 38 no 100.0 99.8 1.119 1.122 0.002 13 5 no 0.074 0 0
1 97 GLN QB 78 no 55.0 13.2 0.060 0.454 0.394 9 2 no 0.488 0 0
1 97 GLN QE 130 yes 90.0 88.3 0.129 0.147 0.017 2 0 no 0.434 0 0
1 97 GLN QG 135 no 40.0 36.2 0.031 0.086 0.055 2 2 no 0.041 0 0
1 98 TYR QB 77 no 40.0 8.0 0.004 0.046 0.042 9 2 no 0.460 0 0
1 99 GLN QB 75 no 95.0 92.7 0.398 0.430 0.032 9 1 no 0.583 0 1
1 99 GLN QE 109 no 100.0 99.8 1.380 1.383 0.002 6 3 no 0.093 0 0
1 99 GLN QG 50 no 95.0 98.2 0.225 0.230 0.004 11 2 no 0.102 0 0
1 100 ARG QB 46 no 70.0 34.8 0.024 0.069 0.045 12 5 no 0.089 0 0
1 100 ARG QD 35 yes 90.0 92.0 1.901 2.067 0.166 13 4 yes 1.455 1 1
1 100 ARG QG 74 no 65.0 77.2 0.495 0.642 0.147 9 1 no 0.704 0 2
1 101 GLU QB 62 no 80.0 96.9 0.044 0.045 0.001 10 4 no 0.000 0 0
1 101 GLU QG 112 no 70.0 89.3 0.514 0.576 0.061 5 1 no 0.087 0 0
1 102 SER QB 76 no 95.0 31.7 0.092 0.289 0.197 9 2 no 0.550 0 4
1 103 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 GLN QG 118 no 25.0 83.6 0.018 0.021 0.003 4 0 no 0.091 0 0
1 105 TYR QB 53 yes 100.0 91.4 0.643 0.704 0.061 11 4 no 0.087 0 0
1 106 TYR QB 101 no 95.0 69.0 0.039 0.057 0.018 6 0 no 0.616 0 3
1 107 GLN QB 91 no 70.0 49.3 0.423 0.858 0.435 7 0 yes 1.034 5 7
1 107 GLN QE 129 no 80.0 99.8 1.100 1.102 0.002 2 0 no 0.080 0 0
1 108 ARG QB 57 no 85.0 90.0 0.033 0.037 0.004 10 0 no 0.192 0 0
stop_
save_