Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628838 | 5mqx RC | 26753 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mqx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 0.991
_Stereo_assign_list.Total_e_high_states 112.355
_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 QB 96 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.108 0 0
1 4 TYR QD 67 no 100.0 97.1 1.114 1.148 0.034 5 0 no 0.317 0 0
1 6 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 7 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 8 ARG QG 61 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0
1 10 ASP QB 95 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.100 0 0
1 11 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QB 27 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.390 0 0
1 16 GLU QG 60 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.453 0 0
1 17 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 20 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASN QB 26 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.149 0 0
1 24 ASN QB 84 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.182 0 0
1 25 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 GLY QA 59 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.157 0 0
1 31 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 32 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLY QA 83 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.307 0 0
1 37 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 38 TYR QD 81 no 100.0 100.0 1.309 1.309 0.000 4 0 no 0.034 0 0
1 38 TYR QE 65 no 100.0 99.9 5.029 5.033 0.004 6 2 no 0.132 0 0
1 39 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 40 LYS QB 18 no 100.0 0.0 0.000 0.029 0.029 10 2 no 0.309 0 0
1 40 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 41 PHE QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 41 PHE QD 64 no 100.0 99.9 1.739 1.740 0.001 6 2 no 0.112 0 0
1 41 PHE QE 90 no 81.0 100.0 0.482 0.482 0.000 3 0 no 0.000 0 0
1 43 GLU QB 32 no 90.5 0.0 0.000 0.002 0.002 8 4 no 0.071 0 0
1 43 GLU QG 20 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.188 0 0
1 44 SER QB 1 no 95.2 0.0 0.000 0.057 0.057 16 2 no 0.285 0 0
1 45 PHE QD 37 no 100.0 100.0 13.664 13.665 0.001 7 2 no 0.073 0 0
1 47 LEU QB 57 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.275 0 0
1 47 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 PRO QB 78 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.187 0 0
1 51 GLU QB 77 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.172 0 0
1 52 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 GLY QA 56 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.124 0 0
1 54 LYS QB 55 no 100.0 0.0 0.000 0.047 0.047 6 0 no 0.360 0 0
1 57 LEU QB 76 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.133 0 0
1 58 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QB 19 no 0.0 0.0 0.000 0.052 0.052 10 4 no 0.315 0 0
1 60 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LYS QB 54 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.161 0 0
1 64 HIS QB 11 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.178 0 0
1 65 ILE QG 74 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.106 0 0
1 67 HIS QB 15 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.216 0 0
1 73 PHE QD 53 no 100.0 99.9 8.124 8.128 0.004 6 0 no 0.205 0 0
1 75 LYS QB 4 no 19.0 0.0 0.000 0.017 0.017 14 4 no 0.169 0 0
1 76 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 78 GLU QB 52 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.234 0 0
1 80 GLU QB 51 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.181 0 0
1 80 GLU QG 50 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.414 0 0
1 82 ASP QB 25 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.230 0 0
1 87 GLU QB 24 no 95.2 0.0 0.000 0.039 0.039 8 0 no 0.238 0 0
1 89 TYR QB 49 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.106 0 0
1 89 TYR QD 35 no 100.0 99.3 3.689 3.715 0.027 7 0 no 0.257 0 0
1 89 TYR QE 92 no 85.7 100.0 11.950 11.954 0.004 2 0 no 0.227 0 0
1 90 GLU QB 48 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.305 0 0
1 92 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 98 ASP QB 73 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.360 0 0
1 99 ASN QB 72 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.274 0 0
1 100 ASN QB 29 no 9.5 0.0 0.000 0.040 0.040 8 2 no 0.337 0 0
1 101 TYR QB 7 no 100.0 0.0 0.000 0.013 0.013 14 10 no 0.143 0 0
1 101 TYR QD 28 no 100.0 99.9 38.778 38.805 0.026 8 2 no 0.230 0 0
1 101 TYR QE 36 no 100.0 99.9 2.598 2.600 0.001 7 2 no 0.120 0 0
1 102 LYS QB 14 no 100.0 0.0 0.000 0.034 0.034 10 0 no 0.344 0 0
1 102 LYS QG 46 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.225 0 0
1 104 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 109 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 113 ILE QG 91 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.130 0 0
1 117 ASN QB 71 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.114 0 0
1 118 LYS QB 12 no 100.0 0.0 0.000 0.023 0.023 10 0 no 0.300 0 0
1 118 LYS QG 70 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.122 0 0
1 119 ASP QB 23 no 4.8 0.0 0.000 0.020 0.020 8 0 no 0.253 0 0
1 121 LEU QB 45 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.101 0 0
1 121 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 125 LEU QB 44 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.161 0 0
1 125 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 126 ASN QB 43 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.194 0 0
1 129 LEU QB 42 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.120 0 0
1 132 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 133 ASP QB 40 no 100.0 0.0 0.000 0.064 0.064 6 0 no 0.319 0 0
1 139 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 142 TYR QD 89 no 100.0 100.0 22.889 22.897 0.008 3 0 no 0.211 0 0
1 144 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 144 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 TRP QB 6 no 100.0 0.0 0.000 0.008 0.008 14 8 no 0.158 0 0
1 150 MET QB 38 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.157 0 0
1 150 MET QG 21 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.408 0 0
1 152 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 158 ARG QG 68 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.447 0 0
stop_
save_