Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618136 | 5lqv RC | 34036 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lqv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 26.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.747
_Stereo_assign_list.Total_e_high_states 232.314
_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 ILE QG 46 no 40.0 100.0 0.008 0.008 0.000 11 0 no 0.000 0 0
1 3 SER QB 34 no 90.0 100.0 0.206 0.206 0.000 13 0 no 0.019 0 0
1 7 VAL QG 1 yes 100.0 99.9 25.192 25.223 0.031 32 5 no 0.132 0 0
1 9 SER QB 55 no 70.0 95.9 0.220 0.229 0.009 9 0 no 0.133 0 0
1 10 ASP QB 13 no 100.0 99.4 1.354 1.363 0.009 19 4 no 0.069 0 0
1 11 LEU QB 17 yes 100.0 100.0 1.344 1.344 0.000 17 4 no 0.009 0 0
1 11 LEU QD 12 yes 100.0 99.7 16.785 16.844 0.058 20 7 no 0.171 0 0
1 13 PRO QB 32 yes 100.0 97.4 1.474 1.513 0.039 14 4 no 0.164 0 0
1 13 PRO QD 15 yes 100.0 100.0 1.847 1.847 0.000 19 7 no 0.155 0 0
1 13 PRO QG 44 no 100.0 100.0 0.011 0.011 0.000 12 4 no 0.206 0 0
1 14 CYS QB 11 no 100.0 89.0 0.984 1.106 0.122 20 6 no 0.104 0 0
1 15 LEU QB 25 no 100.0 98.2 0.716 0.729 0.013 16 4 no 0.134 0 0
1 15 LEU QD 24 yes 100.0 99.9 2.597 2.599 0.002 16 4 no 0.045 0 0
1 17 TYR QB 33 no 100.0 99.8 0.299 0.300 0.001 13 0 no 0.039 0 0
1 18 LEU QB 23 no 100.0 98.2 0.267 0.272 0.005 16 4 no 0.084 0 0
1 18 LEU QD 3 yes 100.0 99.9 30.684 30.709 0.025 28 9 no 0.148 0 0
1 20 GLY QA 28 yes 100.0 99.6 1.251 1.256 0.005 16 8 no 0.091 0 0
1 21 GLY QA 60 yes 100.0 94.1 0.283 0.301 0.018 9 3 no 0.168 0 0
1 22 PRO QB 71 no 100.0 88.6 0.020 0.022 0.003 7 1 no 0.180 0 0
1 22 PRO QD 73 yes 100.0 92.7 0.980 1.057 0.077 7 4 no 0.245 0 0
1 23 GLY QA 54 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.039 0 0
1 24 PRO QB 48 no 100.0 99.3 3.637 3.664 0.027 11 2 no 0.177 0 0
1 24 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 24 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 SER QB 41 no 100.0 100.0 0.419 0.419 0.000 12 0 no 0.000 0 0
1 26 PRO QB 74 no 100.0 100.0 0.285 0.285 0.000 6 0 no 0.000 0 0
1 26 PRO QG 90 yes 100.0 28.1 0.103 0.368 0.265 2 0 no 0.423 0 0
1 27 GLN QB 50 no 100.0 98.3 0.276 0.281 0.005 10 0 no 0.090 0 0
1 27 GLN QE 81 no 100.0 100.0 0.313 0.313 0.000 4 2 no 0.018 0 0
1 27 GLN QG 51 no 100.0 99.8 0.835 0.836 0.002 10 2 no 0.100 0 0
1 28 CYS QB 9 yes 100.0 98.8 5.264 5.330 0.066 21 2 no 0.194 0 0
1 29 CYS QB 42 no 100.0 100.0 2.403 2.403 0.000 12 1 no 0.000 0 0
1 30 GLY QA 53 yes 100.0 100.0 3.144 3.145 0.001 9 0 no 0.061 0 0
1 31 GLY QA 65 yes 100.0 100.0 1.563 1.563 0.000 8 1 no 0.000 0 0
1 32 VAL QG 4 yes 100.0 81.5 16.601 20.365 3.763 26 5 no 0.187 0 0
1 33 LYS QG 77 no 100.0 89.0 0.000 0.000 0.000 5 0 no 0.050 0 0
1 34 LYS QB 58 no 100.0 92.2 2.952 3.201 0.249 9 1 no 0.000 0 0
1 34 LYS QG 89 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.239 0 0
1 35 LEU QB 19 yes 100.0 100.0 1.815 1.815 0.000 17 7 no 0.034 0 0
1 35 LEU QD 5 yes 100.0 99.9 17.646 17.664 0.018 25 7 no 0.099 0 0
1 36 LEU QB 36 no 100.0 99.1 2.087 2.105 0.018 13 3 no 0.096 0 0
1 36 LEU QD 38 yes 100.0 99.8 17.960 17.998 0.038 13 4 no 0.200 0 0
1 40 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 43 PRO QB 59 yes 100.0 98.6 0.141 0.143 0.002 9 3 no 0.044 0 0
1 43 PRO QD 14 no 100.0 98.4 0.087 0.089 0.001 19 7 no 0.075 0 0
1 43 PRO QG 61 no 100.0 69.5 0.103 0.148 0.045 9 4 no 0.213 0 0
1 44 ASP QB 10 no 95.0 76.6 0.138 0.180 0.042 20 0 no 0.307 0 0
1 45 ARG QB 57 no 100.0 99.1 2.793 2.817 0.024 9 1 no 0.245 0 0
1 45 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 GLN QB 45 no 100.0 100.0 1.053 1.053 0.000 11 0 no 0.000 0 0
1 46 GLN QE 49 no 100.0 99.5 0.429 0.431 0.002 10 0 no 0.118 0 0
1 49 CYS QB 35 yes 100.0 99.8 0.590 0.591 0.001 13 2 no 0.084 0 0
1 50 ASN QB 70 no 100.0 100.0 0.862 0.862 0.000 7 1 no 0.000 0 0
1 50 ASN QD 72 no 100.0 99.8 0.442 0.443 0.001 7 3 no 0.060 0 0
1 51 CYS QB 37 no 100.0 99.0 0.173 0.175 0.002 13 4 no 0.086 0 0
1 52 LEU QB 30 no 100.0 100.0 1.384 1.384 0.000 15 4 no 0.054 0 0
1 52 LEU QD 39 no 100.0 99.9 9.635 9.642 0.007 13 5 no 0.103 0 0
1 53 LYS QD 83 no 100.0 98.0 1.374 1.403 0.029 3 0 no 0.270 0 0
1 53 LYS QG 80 no 40.0 87.1 0.025 0.028 0.004 4 0 no 0.135 0 0
1 57 GLY QA 69 no 100.0 100.0 0.043 0.043 0.000 7 0 no 0.000 0 0
1 59 ILE QG 22 no 100.0 38.9 0.018 0.047 0.029 16 0 no 0.232 0 0
1 61 LYS QB 68 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.107 0 0
1 62 LEU QB 43 no 100.0 99.1 0.048 0.048 0.000 12 4 no 0.255 0 0
1 62 LEU QD 16 no 100.0 98.8 4.295 4.349 0.054 17 4 no 0.255 0 0
1 63 ASN QB 2 no 10.0 86.3 0.464 0.538 0.074 29 9 no 0.158 0 0
1 63 ASN QD 67 no 10.0 100.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 65 ASN QB 27 no 100.0 82.8 0.009 0.010 0.002 16 8 no 0.104 0 0
1 65 ASN QD 66 no 45.0 100.0 0.029 0.029 0.000 8 8 no 0.000 0 0
1 66 ASN QB 18 no 100.0 100.0 0.916 0.916 0.000 17 7 no 0.000 0 0
1 66 ASN QD 40 no 10.0 99.3 0.047 0.047 0.000 13 10 no 0.061 0 0
1 70 LEU QB 20 yes 100.0 70.1 0.419 0.598 0.179 17 8 no 0.046 0 0
1 70 LEU QD 7 no 100.0 99.7 19.492 19.542 0.049 23 12 no 0.135 0 0
1 71 PRO QB 47 no 100.0 98.3 1.497 1.524 0.027 11 2 no 0.169 0 0
1 71 PRO QD 21 yes 100.0 97.4 0.250 0.257 0.007 17 11 no 0.073 0 0
1 71 PRO QG 31 no 100.0 33.0 0.089 0.268 0.179 14 4 yes 0.515 0 20
1 73 LYS QB 56 no 100.0 100.0 2.467 2.468 0.001 9 1 no 0.083 0 0
1 73 LYS QE 88 no 45.0 99.7 0.020 0.020 0.000 2 0 no 0.022 0 0
1 73 LYS QG 87 no 75.0 99.9 0.373 0.373 0.000 2 0 no 0.048 0 0
1 74 CYS QB 8 yes 100.0 100.0 1.911 1.912 0.001 22 3 no 0.065 0 0
1 75 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 VAL QG 86 yes 100.0 99.1 1.589 1.604 0.014 2 0 no 0.151 0 0
1 77 ASN QB 52 no 100.0 99.3 0.082 0.083 0.001 9 0 no 0.296 0 0
1 83 SER QB 63 no 80.0 99.1 0.229 0.231 0.002 8 0 no 0.130 0 0
1 87 ASN QB 26 no 100.0 99.8 0.019 0.019 0.000 16 8 no 0.219 0 0
1 87 ASN QD 62 no 95.0 98.9 0.016 0.016 0.000 9 8 no 0.057 0 0
1 88 CYS QB 29 no 45.0 13.4 0.005 0.034 0.029 15 4 no 0.202 0 0
1 89 ASN QD 85 no 50.0 94.6 0.026 0.028 0.002 2 0 no 0.137 0 0
1 91 VAL QG 6 no 100.0 99.3 7.209 7.263 0.054 24 1 no 0.290 0 0
1 92 LYS QB 75 no 70.0 98.2 0.482 0.491 0.009 5 0 no 0.188 0 0
1 93 PHE QB 79 no 95.0 99.7 1.461 1.465 0.004 4 0 no 0.118 0 0
stop_
save_