WARNING:Residue GLU A 9 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 16 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 36 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 37 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001.
WARNING:Residue GLU A 9 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
WARNING:Residue GLU A 16 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
WARNING:Residue GLU A 36 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
WARNING:Residue GLU A 37 has non-integer charge: -0.47 deviates by 0.47 from integral, exceeding error tolerance 0.001
CRITICAL:2.120000000000001 deviates by 0.120000000000001 from integral, exceeding error tolerance 0.001
CRITICAL:Giving up.
Traceback (most recent call last):
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 801, in main_driver
results = non_trivial(
^^^^^^^^^^^^
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 714, in non_trivial
raise ValueError(charge_err)
ValueError: 2.120000000000001 deviates by 0.120000000000001 from integral, exceeding error tolerance 0.001
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\Users\nathanbaker\venvs\pdb2pqr\Scripts\pdb2pqr.exe\__main__.py", line 7, in <module>
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 838, in main
if main_driver(args) == 1:
^^^^^^^^^^^^^^^^^
File "C:\Users\nathanbaker\OneDrive - Microsoft\Desktop\Code\pdb2pqr\pdb2pqr\main.py", line 811, in main_driver
raise RuntimeError from err
RuntimeError
Running
with PDB2PQR 3.6.1 generates the error