Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617536 | 5b7a RC | 36000 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5b7a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.241
_Stereo_assign_list.Total_e_high_states 462.278
_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 21 LYS QB 54 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.094 0 0
1 22 PRO QB 59 no 65.0 98.8 0.159 0.161 0.002 4 0 no 0.122 0 0
1 22 PRO QD 48 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.094 0 0
1 27 LEU QB 58 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.206 0 0
1 27 LEU QD 47 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.135 0 0
1 35 TYR QB 53 no 85.0 98.8 2.387 2.415 0.028 6 1 no 0.274 0 0
1 36 ILE QG 35 no 100.0 99.9 1.598 1.599 0.001 12 2 no 0.062 0 0
1 37 LYS QB 56 no 100.0 99.9 0.293 0.293 0.000 5 0 no 0.037 0 0
1 38 LEU QB 23 no 100.0 89.8 5.382 5.991 0.609 17 2 no 0.219 0 0
1 39 LYS QB 37 no 100.0 99.9 3.562 3.564 0.003 11 0 no 0.150 0 0
1 39 LYS QG 39 no 100.0 99.9 0.789 0.790 0.000 11 1 no 0.084 0 0
1 40 VAL QG 9 no 100.0 77.0 36.867 47.862 10.995 29 9 no 0.097 0 0
1 43 GLN QB 45 no 100.0 99.6 1.388 1.394 0.006 9 4 no 0.147 0 0
1 43 GLN QE 8 no 100.0 99.3 3.471 3.496 0.026 30 11 no 0.239 0 0
1 44 ASP QB 24 no 100.0 99.3 2.720 2.740 0.020 17 4 no 0.239 0 0
1 46 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 31 no 100.0 99.9 2.902 2.904 0.003 13 2 no 0.094 0 0
1 49 HIS QB 52 no 100.0 99.3 0.715 0.720 0.005 6 0 no 0.136 0 0
1 50 PHE QB 28 no 100.0 99.0 2.231 2.254 0.023 16 6 no 0.257 0 0
1 50 PHE QE 27 yes 100.0 100.0 39.282 39.285 0.003 17 8 no 0.093 0 0
1 52 VAL QG 17 no 100.0 67.9 11.202 16.500 5.298 20 4 no 0.257 0 0
1 54 MET QB 62 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 HIS QB 43 no 100.0 99.6 1.897 1.904 0.007 10 3 no 0.116 0 0
1 59 LYS QB 42 no 100.0 100.0 0.602 0.602 0.000 10 3 no 0.030 0 0
1 59 LYS QG 21 no 100.0 99.3 2.114 2.130 0.016 18 3 no 0.169 0 0
1 61 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 4 no 100.0 98.8 5.035 5.097 0.061 33 8 no 0.209 0 0
1 63 GLU QG 38 no 100.0 94.4 0.584 0.618 0.035 11 1 no 0.247 0 0
1 65 TYR QB 3 no 100.0 90.2 7.739 8.580 0.842 34 9 no 0.080 0 0
1 65 TYR QE 18 yes 100.0 100.0 63.614 63.641 0.027 20 6 no 0.329 0 0
1 66 CYS QB 16 no 100.0 99.3 3.333 3.357 0.024 20 3 no 0.267 0 0
1 67 GLN QE 60 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.071 0 0
1 67 GLN QG 15 no 100.0 99.6 6.139 6.166 0.027 22 4 no 0.192 0 0
1 69 GLN QE 11 no 100.0 99.5 3.007 3.023 0.015 27 4 no 0.193 0 0
1 71 VAL QG 14 no 100.0 48.7 6.630 13.601 6.972 24 5 no 0.137 0 0
1 74 ASN QB 50 no 80.0 80.4 0.056 0.070 0.014 7 1 no 0.213 0 0
1 74 ASN QD 49 no 90.0 68.1 0.076 0.111 0.036 7 1 no 0.244 0 0
1 75 SER QB 33 no 100.0 100.0 2.295 2.295 0.000 13 3 no 0.035 0 0
1 76 LEU QB 7 no 100.0 99.9 8.749 8.756 0.008 30 10 no 0.114 0 0
1 78 PHE QB 20 no 100.0 99.5 0.681 0.685 0.003 18 3 no 0.149 0 0
1 78 PHE QE 25 no 100.0 100.0 4.959 4.959 0.000 17 6 no 0.037 0 0
1 79 LEU QB 12 no 100.0 99.4 6.583 6.625 0.042 26 6 no 0.264 0 0
1 79 LEU QD 6 no 100.0 100.0 26.225 26.234 0.009 31 8 no 0.110 0 0
1 80 PHE QB 13 no 100.0 99.4 2.099 2.111 0.012 25 7 no 0.168 0 0
1 81 GLU QB 40 no 100.0 99.7 8.407 8.430 0.023 10 1 no 0.190 0 0
1 81 GLU QG 26 no 100.0 99.7 6.314 6.333 0.018 17 7 no 0.192 0 0
1 82 GLY QA 36 no 100.0 100.0 3.756 3.757 0.001 12 8 no 0.062 0 0
1 83 GLN QB 19 no 100.0 99.9 6.085 6.094 0.009 19 9 no 0.123 0 0
1 83 GLN QE 34 no 100.0 97.6 1.394 1.428 0.034 13 6 no 0.327 0 0
1 88 ASN QB 55 no 100.0 99.9 0.379 0.379 0.000 5 0 no 0.077 0 0
1 88 ASN QD 61 no 90.0 53.8 0.021 0.039 0.018 3 0 no 0.323 0 0
1 89 HIS QB 5 no 100.0 100.0 4.594 4.595 0.001 32 4 no 0.094 0 0
1 92 LYS QB 44 no 100.0 95.0 0.187 0.197 0.010 9 0 no 0.199 0 0
1 93 GLU QB 10 no 100.0 99.8 8.589 8.602 0.014 28 2 no 0.145 0 0
1 94 LEU QD 2 no 100.0 99.9 37.053 37.096 0.044 54 12 no 0.210 0 0
1 97 GLU QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 98 GLU QB 22 no 100.0 99.9 5.031 5.037 0.005 17 1 no 0.122 0 0
1 100 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 GLU QG 30 no 100.0 96.6 0.987 1.021 0.034 14 0 no 0.230 0 0
1 104 VAL QG 1 no 100.0 96.7 81.188 83.998 2.810 65 18 no 0.167 0 0
1 105 TYR QB 29 no 100.0 97.3 0.305 0.313 0.008 15 5 no 0.203 0 0
1 106 GLN QB 51 no 100.0 99.8 1.688 1.692 0.004 7 2 no 0.154 0 0
1 106 GLN QE 32 no 85.0 99.2 0.681 0.686 0.005 13 3 no 0.112 0 0
1 107 GLU QB 41 no 55.0 35.1 0.013 0.038 0.024 10 2 no 0.268 0 0
1 108 GLN QB 63 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
stop_
save_