Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
500415 | 2la7 RC | 17509 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 46
_Stereo_assign_list.Swap_percentage 27.9
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 25.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 166.272
_Stereo_assign_list.Total_e_high_states 398.503
_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 2 PRO QD 142 yes 100.0 99.3 0.101 0.102 0.001 5 0 no 0.061 0 0
1 3 LYS QG 165 no 30.0 99.6 0.041 0.041 0.000 1 0 no 0.056 0 0
1 4 HIS QB 156 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.102 0 0
1 5 PRO QB 164 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.141 0 0
1 5 PRO QD 144 yes 100.0 99.8 0.417 0.418 0.001 5 2 no 0.080 0 0
1 6 ASP QB 161 no 90.0 82.0 0.018 0.022 0.004 2 0 no 0.365 0 0
1 7 SER QB 160 no 65.0 71.3 0.352 0.494 0.142 2 0 yes 1.169 2 2
1 8 GLU QB 128 no 60.0 15.6 0.092 0.589 0.497 7 2 yes 1.252 5 5
1 8 GLU QG 127 no 40.0 36.2 0.323 0.892 0.569 7 2 yes 1.647 5 26
1 12 PRO QB 154 no 90.0 98.5 0.115 0.116 0.002 3 0 no 0.071 0 0
1 12 PRO QD 133 no 35.0 11.0 0.001 0.007 0.006 6 0 no 0.103 0 0
1 13 ASP QB 141 yes 95.0 99.7 0.694 0.696 0.002 5 0 no 0.090 0 0
1 14 PRO QB 150 no 100.0 99.1 0.014 0.014 0.000 4 0 no 0.404 0 0
1 14 PRO QG 140 no 30.0 22.4 0.013 0.058 0.045 5 0 yes 1.025 1 1
1 15 PHE QB 101 no 100.0 99.7 1.255 1.259 0.004 9 3 no 0.253 0 0
1 16 ASN QB 87 yes 85.0 88.2 0.632 0.716 0.084 10 4 no 0.670 0 3
1 16 ASN QD 132 yes 100.0 99.9 1.000 1.001 0.001 6 0 no 0.084 0 0
1 17 PRO QB 104 no 100.0 99.6 0.763 0.766 0.003 9 4 no 0.074 0 0
1 17 PRO QD 119 no 100.0 96.7 0.016 0.016 0.001 8 4 no 0.468 0 0
1 17 PRO QG 159 no 80.0 90.7 0.080 0.088 0.008 2 0 no 0.174 0 0
1 21 GLN QB 107 yes 85.0 10.5 0.421 3.994 3.573 9 6 no 0.411 0 0
1 21 GLN QE 64 no 100.0 78.5 0.298 0.380 0.082 12 6 no 0.411 0 0
1 21 GLN QG 89 yes 95.0 90.7 0.331 0.365 0.034 10 5 no 0.183 0 0
1 22 LEU QB 100 no 100.0 97.0 1.127 1.162 0.035 9 3 no 0.095 0 0
1 22 LEU QD 23 no 60.0 13.0 1.136 8.745 7.609 18 10 yes 3.162 46 77
1 23 LEU QB 63 no 100.0 99.9 0.415 0.416 0.001 12 6 no 0.076 0 0
1 23 LEU QD 40 no 65.0 40.5 2.608 6.441 3.833 14 3 yes 2.606 25 43
1 25 ASP QB 149 no 25.0 92.0 0.003 0.004 0.000 4 0 no 0.055 0 0
1 27 SER QB 33 no 60.0 52.6 0.213 0.406 0.192 15 0 no 0.733 0 5
1 28 TRP QB 44 no 100.0 98.2 1.534 1.562 0.027 14 5 no 0.054 0 0
1 29 VAL QG 17 no 85.0 83.1 9.181 11.043 1.863 19 5 yes 2.026 14 21
1 30 LEU QB 39 yes 100.0 99.8 1.480 1.484 0.004 14 3 no 0.082 0 0
1 30 LEU QD 2 no 55.0 28.6 5.098 17.850 12.752 39 12 yes 2.327 91 149
1 31 SER QB 78 no 100.0 99.3 0.591 0.595 0.004 10 1 no 0.091 0 0
1 33 TRP QB 5 yes 100.0 76.3 2.367 3.104 0.737 34 16 no 0.121 0 0
1 34 LYS QB 96 no 95.0 95.0 1.013 1.066 0.053 9 1 no 0.944 0 1
1 34 LYS QG 19 no 95.0 86.3 0.035 0.041 0.006 18 3 no 0.375 0 0
1 35 GLN QE 67 no 95.0 53.0 0.090 0.170 0.080 11 0 no 0.593 0 2
1 37 ASP QB 121 no 65.0 54.5 0.003 0.006 0.003 7 0 no 0.074 0 0
1 38 GLY QA 103 no 100.0 99.4 0.630 0.634 0.004 9 4 no 0.092 0 0
1 41 ARG QB 22 no 100.0 99.6 1.028 1.032 0.004 18 6 no 0.083 0 0
1 41 ARG QD 16 no 100.0 99.7 1.878 1.884 0.006 19 4 no 0.089 0 0
1 41 ARG QG 66 no 100.0 99.6 3.194 3.208 0.014 11 0 no 0.108 0 0
1 43 VAL QG 9 yes 100.0 96.3 12.565 13.044 0.480 27 9 no 0.121 0 0
1 44 PRO QB 155 yes 100.0 99.9 1.343 1.344 0.001 3 1 no 0.068 0 0
1 44 PRO QD 61 no 75.0 93.0 0.190 0.205 0.014 12 3 no 0.181 0 0
1 44 PRO QG 31 yes 100.0 99.7 2.866 2.874 0.008 16 8 no 0.085 0 0
1 45 SER QB 20 yes 80.0 28.6 1.177 4.111 2.934 18 4 yes 1.685 8 15
1 48 GLN QB 30 yes 100.0 90.7 2.919 3.217 0.298 16 6 no 0.095 0 0
1 48 GLN QE 117 no 60.0 70.6 0.404 0.573 0.169 8 2 no 0.579 0 7
1 49 GLY QA 99 no 100.0 86.9 0.066 0.076 0.010 9 2 no 0.095 0 0
1 51 PRO QB 112 no 100.0 99.7 0.765 0.767 0.002 8 0 no 0.074 0 0
1 51 PRO QD 93 yes 100.0 99.5 1.903 1.912 0.009 9 0 no 0.107 0 0
1 51 PRO QG 111 no 100.0 99.9 1.674 1.676 0.002 8 0 no 0.086 0 0
1 52 ILE QG 48 no 80.0 98.9 0.145 0.146 0.002 14 10 no 0.098 0 0
1 54 LEU QB 56 no 100.0 99.7 2.319 2.326 0.007 13 4 no 0.107 0 0
1 54 LEU QD 7 no 70.0 72.3 11.839 16.364 4.525 32 6 yes 2.302 31 47
1 56 LEU QB 29 no 100.0 99.8 1.859 1.863 0.004 16 5 no 0.090 0 0
1 56 LEU QD 8 no 50.0 7.0 0.638 9.069 8.432 29 7 yes 2.264 60 113
1 57 SER QB 92 yes 100.0 99.6 0.304 0.305 0.001 9 0 no 0.073 0 0
1 61 GLY QA 163 no 100.0 99.8 0.608 0.609 0.001 1 0 no 0.072 0 0
1 62 GLN QB 83 yes 95.0 83.6 0.858 1.026 0.168 10 3 yes 1.369 2 2
1 62 GLN QE 129 no 100.0 99.5 0.979 0.984 0.005 7 4 no 0.096 0 0
1 62 GLN QG 122 no 65.0 61.9 0.045 0.073 0.028 7 1 no 0.385 0 0
1 63 ARG QB 113 no 95.0 99.9 1.084 1.085 0.001 8 1 no 0.094 0 0
1 63 ARG QD 95 yes 95.0 92.1 0.137 0.149 0.012 9 1 no 0.431 0 0
1 63 ARG QG 110 no 95.0 93.9 1.002 1.067 0.065 8 0 yes 1.114 1 1
1 64 HIS QB 60 no 60.0 24.9 0.819 3.288 2.469 12 1 yes 2.693 6 19
1 66 SER QB 143 yes 90.0 49.7 0.451 0.907 0.457 5 2 yes 1.394 1 4
1 67 GLY QA 136 no 80.0 92.2 0.080 0.086 0.007 6 1 no 0.268 0 0
1 68 PHE QB 50 no 85.0 94.2 0.804 0.854 0.050 13 1 no 0.572 0 1
1 70 GLY QA 120 no 65.0 66.6 0.321 0.482 0.161 8 6 no 0.149 0 0
1 71 CYS QB 88 yes 90.0 81.9 0.872 1.065 0.193 10 5 no 0.787 0 1
1 72 ASN QB 131 no 70.0 62.1 0.134 0.215 0.082 6 0 no 0.695 0 1
1 72 ASN QD 27 no 55.0 16.7 0.126 0.758 0.632 17 7 yes 1.396 3 9
1 73 ARG QB 91 no 80.0 82.4 0.325 0.394 0.069 9 0 yes 1.117 1 1
1 73 ARG QD 139 no 60.0 24.5 0.062 0.252 0.190 5 0 yes 1.186 2 6
1 73 ARG QG 65 no 55.0 32.6 0.156 0.479 0.323 11 0 yes 1.028 1 6
1 74 TYR QB 108 yes 100.0 86.1 1.165 1.353 0.188 9 7 no 0.751 0 1
1 75 MET QB 72 yes 90.0 60.5 2.508 4.141 1.634 11 4 yes 1.708 6 8
1 75 MET QG 116 yes 90.0 75.5 0.871 1.154 0.283 8 2 yes 1.448 2 6
1 76 GLY QA 137 no 100.0 38.8 0.757 1.952 1.195 6 3 no 0.000 0 0
1 78 TYR QB 71 no 100.0 29.7 1.316 4.433 3.117 11 4 no 0.073 0 0
1 80 LEU QB 115 yes 100.0 98.5 0.196 0.199 0.003 8 2 no 0.079 0 0
1 80 LEU QD 26 no 65.0 40.0 3.132 7.824 4.691 17 5 yes 2.254 58 87
1 81 LYS QB 148 no 100.0 98.7 0.342 0.346 0.004 4 0 no 0.096 0 0
1 82 ASP QB 70 no 55.0 91.4 1.091 1.194 0.103 11 3 no 0.617 0 4
1 83 GLY QA 106 no 10.0 7.9 0.005 0.065 0.060 9 5 no 0.073 0 0
1 84 LYS QB 98 no 95.0 95.6 2.195 2.297 0.102 9 2 yes 1.066 1 2
1 84 LYS QG 53 no 75.0 52.5 0.071 0.135 0.064 13 2 no 0.617 0 2
1 85 LEU QB 86 no 55.0 46.0 0.108 0.234 0.126 10 4 no 0.235 0 0
1 85 LEU QD 12 no 55.0 24.8 2.526 10.176 7.650 22 7 yes 2.384 68 94
1 86 SER QB 77 no 85.0 37.8 0.914 2.419 1.505 10 1 yes 1.055 1 1
1 87 PHE QB 46 yes 100.0 99.7 1.317 1.321 0.005 14 6 no 0.102 0 0
1 88 GLY QA 138 no 80.0 97.5 0.389 0.399 0.010 5 0 no 0.341 0 0
1 90 LEU QB 32 no 100.0 69.9 2.665 3.813 1.149 16 9 no 0.067 0 0
1 90 LEU QD 1 yes 75.0 55.9 11.721 20.977 9.256 42 18 yes 2.778 61 109
1 91 GLY QA 85 yes 100.0 98.4 4.871 4.950 0.079 10 4 no 0.099 0 0
1 92 GLY QA 55 no 90.0 97.7 1.498 1.534 0.036 13 3 no 0.751 0 1
1 94 ARG QB 147 no 95.0 93.1 0.090 0.097 0.007 4 0 no 0.366 0 0
1 94 ARG QG 130 no 60.0 83.2 0.053 0.064 0.011 6 0 no 0.395 0 0
1 95 MET QB 126 no 65.0 52.2 0.087 0.167 0.080 7 2 no 0.973 0 3
1 95 MET QG 52 no 50.0 58.5 0.086 0.146 0.061 13 2 no 0.267 0 0
1 97 CYS QB 42 yes 95.0 93.4 0.359 0.385 0.026 14 4 no 0.585 0 1
1 98 MET QB 135 yes 85.0 84.7 0.904 1.067 0.163 6 1 yes 1.142 2 3
1 98 MET QG 76 no 70.0 91.6 0.406 0.444 0.037 10 1 yes 1.332 4 10
1 100 PRO QB 153 yes 100.0 99.4 0.253 0.254 0.002 3 0 no 0.073 0 0
1 100 PRO QD 109 no 100.0 100.0 0.004 0.004 0.000 8 0 no 0.073 0 0
1 100 PRO QG 152 no 100.0 99.9 0.355 0.355 0.000 4 1 no 0.000 0 0
1 101 GLY QA 38 no 100.0 96.3 4.395 4.563 0.169 15 6 yes 1.138 2 3
1 102 GLY QA 74 no 100.0 99.8 2.509 2.515 0.006 11 7 no 0.080 0 0
1 103 GLN QE 146 yes 100.0 99.5 0.733 0.737 0.003 4 0 no 0.102 0 0
1 103 GLN QG 90 no 85.0 99.2 0.633 0.638 0.005 9 0 no 0.100 0 0
1 105 GLU QB 84 no 100.0 82.1 2.383 2.902 0.518 10 4 no 0.102 0 0
1 105 GLU QG 81 yes 90.0 51.8 0.471 0.910 0.438 10 2 yes 1.508 2 2
1 106 GLY QA 62 no 100.0 62.8 3.425 5.454 2.029 12 6 no 0.089 0 0
1 108 TYR QB 15 yes 100.0 96.3 0.266 0.277 0.010 19 0 no 0.112 0 0
1 109 LEU QB 58 no 100.0 74.4 6.240 8.392 2.152 13 9 no 0.089 0 0
1 109 LEU QD 6 no 55.0 5.9 0.564 9.640 9.076 33 19 yes 1.920 36 80
1 110 ASN QB 80 no 90.0 96.2 0.431 0.448 0.017 10 2 no 0.259 0 0
1 110 ASN QD 151 no 95.0 100.0 0.705 0.706 0.000 4 1 no 0.065 0 0
1 112 LEU QB 47 no 100.0 80.8 0.725 0.897 0.172 14 8 no 0.108 0 0
1 112 LEU QD 4 no 65.0 40.6 7.362 18.115 10.752 38 15 yes 3.146 56 95
1 114 HIS QB 37 yes 100.0 100.0 3.511 3.512 0.001 15 6 no 0.060 0 0
1 115 ILE QG 69 no 90.0 31.8 0.477 1.499 1.022 11 2 no 0.980 0 1
1 116 ASP QB 36 yes 100.0 94.6 4.247 4.487 0.240 15 6 no 0.958 0 2
1 117 ARG QB 41 no 85.0 80.0 0.442 0.553 0.111 14 4 no 0.795 0 2
1 117 ARG QG 97 yes 90.0 90.4 0.167 0.184 0.018 9 2 no 0.396 0 0
1 119 GLY QA 105 no 65.0 51.3 0.312 0.608 0.296 9 5 no 0.253 0 0
1 120 VAL QG 10 no 65.0 23.1 2.001 8.647 6.647 25 4 yes 2.195 57 115
1 121 GLN QB 75 yes 90.0 70.8 0.143 0.201 0.059 10 1 no 0.755 0 2
1 121 GLN QE 45 no 100.0 55.0 5.165 9.387 4.222 14 6 no 0.086 0 0
1 122 MET QB 73 no 60.0 12.7 0.588 4.645 4.057 11 5 no 0.884 0 10
1 122 MET QG 162 no 65.0 65.1 0.003 0.005 0.002 2 1 no 0.106 0 0
1 123 ARG QB 125 yes 95.0 99.7 1.625 1.630 0.005 7 2 no 0.091 0 0
1 123 ARG QG 158 no 50.0 35.6 0.354 0.997 0.642 2 0 yes 1.588 5 9
1 125 PRO QG 157 no 100.0 97.7 0.074 0.076 0.002 2 0 no 0.331 0 0
1 126 GLN QB 21 no 100.0 97.6 1.612 1.651 0.039 18 6 no 0.085 0 0
1 126 GLN QE 59 no 100.0 94.9 1.141 1.203 0.061 12 1 no 0.720 0 1
1 127 GLN QB 134 no 100.0 100.0 1.771 1.771 0.000 6 1 no 0.073 0 0
1 127 GLN QE 124 no 100.0 99.5 0.077 0.078 0.000 7 2 no 0.458 0 0
1 127 GLN QG 35 no 95.0 97.4 0.413 0.424 0.011 15 3 no 0.303 0 0
1 128 MET QB 24 yes 100.0 99.4 1.287 1.295 0.008 17 3 no 0.115 0 0
1 129 GLN QB 51 no 100.0 88.4 1.447 1.638 0.190 13 2 yes 1.310 1 4
1 129 GLN QE 82 yes 85.0 79.9 1.188 1.488 0.299 10 3 no 0.562 0 1
1 129 GLN QG 49 no 95.0 99.2 1.207 1.217 0.010 13 1 no 0.087 0 0
1 130 LEU QB 57 no 75.0 14.8 0.906 6.126 5.220 13 7 no 0.452 0 0
1 130 LEU QD 14 yes 75.0 74.8 8.694 11.621 2.927 20 6 yes 2.023 12 24
1 131 VAL QG 13 no 90.0 87.1 16.349 18.775 2.426 22 8 yes 2.261 7 12
1 132 LEU QB 43 no 100.0 99.7 0.457 0.458 0.001 14 5 no 0.081 0 0
1 132 LEU QD 3 no 55.0 4.7 0.591 12.696 12.106 38 14 yes 2.823 73 107
1 133 ASP QB 118 no 65.0 29.5 0.196 0.664 0.468 8 3 yes 1.241 3 9
1 134 ASN QB 123 no 65.0 28.9 0.008 0.028 0.020 7 2 no 0.236 0 0
1 134 ASN QD 102 no 35.0 5.5 0.044 0.809 0.764 9 4 no 0.236 0 0
1 135 GLY QA 68 no 100.0 91.9 1.705 1.856 0.151 11 2 no 0.093 0 0
1 136 ASP QB 54 yes 80.0 59.5 1.100 1.849 0.749 13 3 yes 1.570 5 5
1 138 LEU QB 114 no 85.0 90.9 1.244 1.369 0.124 8 2 no 0.052 0 0
1 138 LEU QD 11 no 60.0 9.1 1.084 11.854 10.771 25 8 yes 2.608 43 70
1 140 PHE QB 18 yes 100.0 76.5 2.334 3.049 0.715 19 6 no 0.102 0 0
1 141 ASP QB 79 yes 100.0 97.4 0.398 0.408 0.010 10 2 no 0.112 0 0
1 142 ARG QB 25 no 90.0 97.5 0.188 0.193 0.005 17 5 no 0.090 0 0
1 142 ARG QD 34 yes 100.0 99.7 0.823 0.826 0.002 15 2 no 0.077 0 0
1 142 ARG QG 94 no 100.0 99.4 1.031 1.037 0.006 9 1 no 0.088 0 0
1 143 SER QB 28 no 80.0 16.1 0.148 0.920 0.772 16 3 yes 1.039 1 1
1 145 ARG QB 145 yes 95.0 96.7 0.140 0.145 0.005 4 0 no 0.255 0 0
stop_
save_