Difference between revisions of "Tutorial for model free SBiNLab"
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relax> structure.load_spins(spin_id='@NE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True) | relax> structure.load_spins(spin_id='@NE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True) | ||
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relax> structure.load_spins(spin_id='@H', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True) | relax> structure.load_spins(spin_id='@H', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True) | ||
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relax> structure.load_spins(spin_id='@HE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True) | relax> structure.load_spins(spin_id='@HE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True) | ||
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relax> spin.isotope(isotope='15N', spin_id='@N*', force=False) | relax> spin.isotope(isotope='15N', spin_id='@N*', force=False) | ||
Revision as of 15:58, 13 October 2017
Background
This is a tutorial for Lau and Kaare in SBiNLab, and hopefully others.
To get inspiration of example scripts files and see how the protocol is performed, have a look here:
- nmr-relax-code/test_suite/system_tests/scripts/model_free/dauvergne_protocol.py
- nmr-relax-code/auto_analyses/dauvergne_protocol.py
Scripts
To get the protocol to work, we need to
- Load a PDB structure
- Assign the "data structure" in relax through spin-assignments
- Assign necessary "information" as isotope information to each spin-assignment
- Read "R1, R2 and NOE" for different magnet field strengths
- Calculate some properties
- Check the data
- Run the protocol
To work most efficiently, it is important to perform each step 1 by 1, and closely inspect the log for any errors.
For similar tutorial, have a look at: Tutorial for model-free analysis sam mahdi
01 - Test load of PDB
First we just want to test to read the PDB file.
01_read_pdb.py
# Python module imports.
from time import asctime, localtime
import os
# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Set up the data pipe.
#######################
# The following sequence of user function calls can be changed as needed.
# Create the data pipe.
bundle_name = "mf (%s)" % asctime(localtime())
name = "origin"
pipe.create(name, 'mf', bundle=bundle_name)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALD', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
structure.load_spins('@HE1', ave_pos=True)
# Assign isotopes
spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
Run with
relax 01_read_pdb.py -t 01_read_pdb.log
| Output from logfile |
|---|
script = '01_read_pdb.py'
----------------------------------------------------------------------------------------------------
# Python module imports.
from time import asctime, localtime
import os
# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Set up the data pipe.
#######################
# The following sequence of user function calls can be changed as needed.
# Create the data pipe.
bundle_name = "mf (%s)" % asctime(localtime())
name = "origin"
pipe.create(name, 'mf', bundle=bundle_name)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALD', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
structure.load_spins('@HE1', ave_pos=True)
# Assign isotopes
spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
----------------------------------------------------------------------------------------------------
relax> pipe.create(pipe_name='origin', pipe_type='mf', bundle='mf (Fri Oct 13 17:44:18 2017)')
relax> structure.read_pdb(file='energy_1.pdb', dir=None, read_mol=None, set_mol_name='ArcCALD', read_model=1, set_model_num=None, alt_loc=None, verbosity=1, merge=False)
Internal relax PDB parser.
Opening the file 'energy_1.pdb' for reading.
RelaxWarning: Cannot determine the element associated with atom 'X'.
RelaxWarning: Cannot determine the element associated with atom 'Z'.
RelaxWarning: Cannot determine the element associated with atom 'OO'.
RelaxWarning: Cannot determine the element associated with atom 'OO2'.
Adding molecule 'ArcCALD' to model 1 (from the original molecule number 1 of model 1).
relax> structure.load_spins(spin_id='@N', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@NE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@H', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@HE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> spin.isotope(isotope='15N', spin_id='@N*', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H*', force=False)
|
02 - Test load of data
That looked to go fine, so let us try to just load data.
02_read_data.py
# Python module imports.
from time import asctime, localtime
import os
# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Set up the data pipe.
#######################
# The following sequence of user function calls can be changed as needed.
# Create the data pipe.
bundle_name = "mf (%s)" % asctime(localtime())
name = "origin"
pipe.create(name, 'mf', bundle=bundle_name)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALD', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
structure.load_spins('@HE1', ave_pos=True)
# Assign isotopes
spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
# Load the relaxation data.
relax_data.read(ri_id='R1_600', ri_type='R1', frq=600.17*1e6, file='R1_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_600', ri_type='R2', frq=600.17*1e6, file='R2_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600.17*1e6, file='NOE_600MHz_new.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R1_750', ri_type='R1', frq=750.06*1e6, file='R1_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_750', ri_type='R2', frq=750.06*1e6, file='R2_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_750', ri_type='NOE', frq=750.06*1e6, file='NOE_750MHz.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
# Define the magnetic dipole-dipole relaxation interaction.
interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
interatom.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True)
interatom.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.02 * 1e-10)
interatom.unit_vectors()
# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N*')
Run with
relax 02_read_data.py -t 02_read_data.log
| Output from logfile |
|---|
script = '02_read_data.py'
----------------------------------------------------------------------------------------------------
# Python module imports.
from time import asctime, localtime
import os
# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Set up the data pipe.
#######################
# The following sequence of user function calls can be changed as needed.
# Create the data pipe.
bundle_name = "mf (%s)" % asctime(localtime())
name = "origin"
pipe.create(name, 'mf', bundle=bundle_name)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALD', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
structure.load_spins('@HE1', ave_pos=True)
# Assign isotopes
spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
# Load the relaxation data.
relax_data.read(ri_id='R1_600', ri_type='R1', frq=600.17*1e6, file='R1_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_600', ri_type='R2', frq=600.17*1e6, file='R2_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600.17*1e6, file='NOE_600MHz_new.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R1_750', ri_type='R1', frq=750.06*1e6, file='R1_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_750', ri_type='R2', frq=750.06*1e6, file='R2_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_750', ri_type='NOE', frq=750.06*1e6, file='NOE_750MHz.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
# Define the magnetic dipole-dipole relaxation interaction.
interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
interatom.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True)
interatom.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.02 * 1e-10)
interatom.unit_vectors()
# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N*')
----------------------------------------------------------------------------------------------------
relax> pipe.create(pipe_name='origin', pipe_type='mf', bundle='mf (Fri Oct 13 17:51:28 2017)')
relax> structure.read_pdb(file='energy_1.pdb', dir=None, read_mol=None, set_mol_name='ArcCALD', read_model=1, set_model_num=None, alt_loc=None, verbosity=1, merge=False)
Internal relax PDB parser.
Opening the file 'energy_1.pdb' for reading.
RelaxWarning: Cannot determine the element associated with atom 'X'.
RelaxWarning: Cannot determine the element associated with atom 'Z'.
RelaxWarning: Cannot determine the element associated with atom 'OO'.
RelaxWarning: Cannot determine the element associated with atom 'OO2'.
Adding molecule 'ArcCALD' to model 1 (from the original molecule number 1 of model 1).
relax> structure.load_spins(spin_id='@N', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@NE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@H', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@HE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> spin.isotope(isotope='15N', spin_id='@N*', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H*', force=False)
relax> relax_data.read(ri_id='R1_600', ri_type='R1', frq=600170000.0, file='R1_600MHz_new_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R1_600MHz_new_model_free.dat' for reading.
The following 600.17 MHz R1 relaxation data with the ID 'R1_600' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='R2_600', ri_type='R2', frq=600170000.0, file='R2_600MHz_new_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R2_600MHz_new_model_free.dat' for reading.
The following 600.17 MHz R2 relaxation data with the ID 'R2_600' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600170000.0, file='NOE_600MHz_new.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'NOE_600MHz_new.dat' for reading.
The following 600.17 MHz NOE relaxation data with the ID 'NOE_600' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='R1_750', ri_type='R1', frq=750060000.0, file='R1_750MHz_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R1_750MHz_model_free.dat' for reading.
The following 750.06 MHz R1 relaxation data with the ID 'R1_750' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='R2_750', ri_type='R2', frq=750060000.0, file='R2_750MHz_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R2_750MHz_model_free.dat' for reading.
The following 750.06 MHz R2 relaxation data with the ID 'R2_750' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='NOE_750', ri_type='NOE', frq=750060000.0, file='NOE_750MHz.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'NOE_750MHz.dat' for reading.
The following 750.06 MHz NOE relaxation data with the ID 'NOE_750' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True, spin_selection=True, pipe=None)
Interatomic interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#ArcCALD:3@N' '#ArcCALD:3@H'
'#ArcCALD:4@N' '#ArcCALD:4@H'
'#ArcCALD:5@N' '#ArcCALD:5@H'
'#ArcCALD:6@N' '#ArcCALD:6@H'
'#ArcCALD:7@N' '#ArcCALD:7@H'
'#ArcCALD:8@N' '#ArcCALD:8@H'
'#ArcCALD:9@N' '#ArcCALD:9@H'
'#ArcCALD:10@N' '#ArcCALD:10@H'
'#ArcCALD:11@N' '#ArcCALD:11@H'
'#ArcCALD:13@N' '#ArcCALD:13@H'
'#ArcCALD:14@N' '#ArcCALD:14@H'
'#ArcCALD:15@N' '#ArcCALD:15@H'
'#ArcCALD:16@N' '#ArcCALD:16@H'
'#ArcCALD:17@N' '#ArcCALD:17@H'
'#ArcCALD:18@N' '#ArcCALD:18@H'
'#ArcCALD:19@N' '#ArcCALD:19@H'
'#ArcCALD:20@N' '#ArcCALD:20@H'
'#ArcCALD:21@N' '#ArcCALD:21@H'
'#ArcCALD:22@N' '#ArcCALD:22@H'
'#ArcCALD:23@N' '#ArcCALD:23@H'
'#ArcCALD:24@N' '#ArcCALD:24@H'
'#ArcCALD:25@N' '#ArcCALD:25@H'
'#ArcCALD:26@N' '#ArcCALD:26@H'
'#ArcCALD:27@N' '#ArcCALD:27@H'
'#ArcCALD:28@N' '#ArcCALD:28@H'
'#ArcCALD:29@N' '#ArcCALD:29@H'
'#ArcCALD:30@N' '#ArcCALD:30@H'
'#ArcCALD:31@N' '#ArcCALD:31@H'
'#ArcCALD:32@N' '#ArcCALD:32@H'
'#ArcCALD:33@N' '#ArcCALD:33@H'
'#ArcCALD:34@N' '#ArcCALD:34@H'
'#ArcCALD:35@N' '#ArcCALD:35@H'
'#ArcCALD:36@N' '#ArcCALD:36@H'
'#ArcCALD:37@N' '#ArcCALD:37@H'
'#ArcCALD:38@N' '#ArcCALD:38@H'
'#ArcCALD:39@N' '#ArcCALD:39@H'
'#ArcCALD:40@N' '#ArcCALD:40@H'
'#ArcCALD:41@N' '#ArcCALD:41@H'
'#ArcCALD:42@N' '#ArcCALD:42@H'
'#ArcCALD:43@N' '#ArcCALD:43@H'
'#ArcCALD:45@N' '#ArcCALD:45@H'
'#ArcCALD:46@N' '#ArcCALD:46@H'
'#ArcCALD:47@N' '#ArcCALD:47@H'
'#ArcCALD:48@N' '#ArcCALD:48@H'
'#ArcCALD:49@N' '#ArcCALD:49@H'
'#ArcCALD:50@N' '#ArcCALD:50@H'
'#ArcCALD:51@N' '#ArcCALD:51@H'
'#ArcCALD:52@N' '#ArcCALD:52@H'
'#ArcCALD:53@N' '#ArcCALD:53@H'
'#ArcCALD:54@N' '#ArcCALD:54@H'
'#ArcCALD:55@N' '#ArcCALD:55@H'
'#ArcCALD:56@N' '#ArcCALD:56@H'
'#ArcCALD:57@N' '#ArcCALD:57@H'
'#ArcCALD:58@N' '#ArcCALD:58@H'
'#ArcCALD:59@N' '#ArcCALD:59@H'
'#ArcCALD:60@N' '#ArcCALD:60@H'
'#ArcCALD:61@N' '#ArcCALD:61@H'
'#ArcCALD:62@N' '#ArcCALD:62@H'
'#ArcCALD:63@N' '#ArcCALD:63@H'
'#ArcCALD:64@N' '#ArcCALD:64@H'
'#ArcCALD:65@N' '#ArcCALD:65@H'
'#ArcCALD:66@N' '#ArcCALD:66@H'
'#ArcCALD:67@N' '#ArcCALD:67@H'
'#ArcCALD:68@N' '#ArcCALD:68@H'
'#ArcCALD:69@N' '#ArcCALD:69@H'
'#ArcCALD:70@N' '#ArcCALD:70@H'
'#ArcCALD:71@N' '#ArcCALD:71@H'
'#ArcCALD:72@N' '#ArcCALD:72@H'
'#ArcCALD:73@N' '#ArcCALD:73@H'
'#ArcCALD:74@N' '#ArcCALD:74@H'
'#ArcCALD:75@N' '#ArcCALD:75@H'
'#ArcCALD:76@N' '#ArcCALD:76@H'
'#ArcCALD:77@N' '#ArcCALD:77@H'
'#ArcCALD:78@N' '#ArcCALD:78@H'
'#ArcCALD:79@N' '#ArcCALD:79@H'
'#ArcCALD:80@N' '#ArcCALD:80@H'
'#ArcCALD:81@N' '#ArcCALD:81@H'
'#ArcCALD:82@N' '#ArcCALD:82@H'
'#ArcCALD:83@N' '#ArcCALD:83@H'
'#ArcCALD:84@N' '#ArcCALD:84@H'
'#ArcCALD:85@N' '#ArcCALD:85@H'
'#ArcCALD:87@N' '#ArcCALD:87@H'
'#ArcCALD:88@N' '#ArcCALD:88@H'
'#ArcCALD:89@N' '#ArcCALD:89@H'
'#ArcCALD:90@N' '#ArcCALD:90@H'
'#ArcCALD:91@N' '#ArcCALD:91@H'
'#ArcCALD:93@N' '#ArcCALD:93@H'
'#ArcCALD:94@N' '#ArcCALD:94@H'
'#ArcCALD:95@N' '#ArcCALD:95@H'
'#ArcCALD:96@N' '#ArcCALD:96@H'
'#ArcCALD:97@N' '#ArcCALD:97@H'
'#ArcCALD:98@N' '#ArcCALD:98@H'
'#ArcCALD:99@N' '#ArcCALD:99@H'
'#ArcCALD:100@N' '#ArcCALD:100@H'
'#ArcCALD:101@N' '#ArcCALD:101@H'
'#ArcCALD:102@N' '#ArcCALD:102@H'
'#ArcCALD:103@N' '#ArcCALD:103@H'
'#ArcCALD:104@N' '#ArcCALD:104@H'
'#ArcCALD:105@N' '#ArcCALD:105@H'
'#ArcCALD:106@N' '#ArcCALD:106@H'
'#ArcCALD:107@N' '#ArcCALD:107@H'
'#ArcCALD:108@N' '#ArcCALD:108@H'
'#ArcCALD:109@N' '#ArcCALD:109@H'
'#ArcCALD:110@N' '#ArcCALD:110@H'
'#ArcCALD:111@N' '#ArcCALD:111@H'
'#ArcCALD:112@N' '#ArcCALD:112@H'
'#ArcCALD:113@N' '#ArcCALD:113@H'
'#ArcCALD:114@N' '#ArcCALD:114@H'
'#ArcCALD:115@N' '#ArcCALD:115@H'
'#ArcCALD:116@N' '#ArcCALD:116@H'
'#ArcCALD:117@N' '#ArcCALD:117@H'
'#ArcCALD:118@N' '#ArcCALD:118@H'
'#ArcCALD:119@N' '#ArcCALD:119@H'
'#ArcCALD:120@N' '#ArcCALD:120@H'
'#ArcCALD:121@N' '#ArcCALD:121@H'
'#ArcCALD:122@N' '#ArcCALD:122@H'
'#ArcCALD:123@N' '#ArcCALD:123@H'
'#ArcCALD:124@N' '#ArcCALD:124@H'
'#ArcCALD:125@N' '#ArcCALD:125@H'
'#ArcCALD:127@N' '#ArcCALD:127@H'
'#ArcCALD:128@N' '#ArcCALD:128@H'
'#ArcCALD:129@N' '#ArcCALD:129@H'
'#ArcCALD:130@N' '#ArcCALD:130@H'
'#ArcCALD:131@N' '#ArcCALD:131@H'
'#ArcCALD:132@N' '#ArcCALD:132@H'
'#ArcCALD:133@N' '#ArcCALD:133@H'
'#ArcCALD:134@N' '#ArcCALD:134@H'
'#ArcCALD:136@N' '#ArcCALD:136@H'
'#ArcCALD:138@N' '#ArcCALD:138@H'
'#ArcCALD:139@N' '#ArcCALD:139@H'
'#ArcCALD:140@N' '#ArcCALD:140@H'
'#ArcCALD:141@N' '#ArcCALD:141@H'
'#ArcCALD:142@N' '#ArcCALD:142@H'
'#ArcCALD:143@N' '#ArcCALD:143@H'
'#ArcCALD:144@N' '#ArcCALD:144@H'
'#ArcCALD:145@N' '#ArcCALD:145@H'
'#ArcCALD:146@N' '#ArcCALD:146@H'
'#ArcCALD:147@N' '#ArcCALD:147@H'
'#ArcCALD:148@N' '#ArcCALD:148@H'
'#ArcCALD:149@N' '#ArcCALD:149@H'
'#ArcCALD:150@N' '#ArcCALD:150@H'
'#ArcCALD:151@N' '#ArcCALD:151@H'
'#ArcCALD:152@N' '#ArcCALD:152@H'
'#ArcCALD:153@N' '#ArcCALD:153@H'
'#ArcCALD:154@N' '#ArcCALD:154@H'
'#ArcCALD:155@N' '#ArcCALD:155@H'
'#ArcCALD:156@N' '#ArcCALD:156@H'
'#ArcCALD:157@N' '#ArcCALD:157@H'
'#ArcCALD:158@N' '#ArcCALD:158@H'
'#ArcCALD:159@N' '#ArcCALD:159@H'
relax> interatom.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True, spin_selection=True, pipe=None)
Interatomic interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#ArcCALD:33@NE1' '#ArcCALD:33@HE1'
'#ArcCALD:48@NE1' '#ArcCALD:48@HE1'
'#ArcCALD:49@NE1' '#ArcCALD:49@HE1'
'#ArcCALD:59@NE1' '#ArcCALD:59@HE1'
'#ArcCALD:98@NE1' '#ArcCALD:98@HE1'
relax> interatom.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#ArcCALD:3@N' '#ArcCALD:3@H' 1.0200000000000001e-10
'#ArcCALD:4@N' '#ArcCALD:4@H' 1.0200000000000001e-10
'#ArcCALD:5@N' '#ArcCALD:5@H' 1.0200000000000001e-10
'#ArcCALD:6@N' '#ArcCALD:6@H' 1.0200000000000001e-10
'#ArcCALD:7@N' '#ArcCALD:7@H' 1.0200000000000001e-10
'#ArcCALD:8@N' '#ArcCALD:8@H' 1.0200000000000001e-10
'#ArcCALD:9@N' '#ArcCALD:9@H' 1.0200000000000001e-10
'#ArcCALD:10@N' '#ArcCALD:10@H' 1.0200000000000001e-10
'#ArcCALD:11@N' '#ArcCALD:11@H' 1.0200000000000001e-10
'#ArcCALD:13@N' '#ArcCALD:13@H' 1.0200000000000001e-10
'#ArcCALD:14@N' '#ArcCALD:14@H' 1.0200000000000001e-10
'#ArcCALD:15@N' '#ArcCALD:15@H' 1.0200000000000001e-10
'#ArcCALD:16@N' '#ArcCALD:16@H' 1.0200000000000001e-10
'#ArcCALD:17@N' '#ArcCALD:17@H' 1.0200000000000001e-10
'#ArcCALD:18@N' '#ArcCALD:18@H' 1.0200000000000001e-10
'#ArcCALD:19@N' '#ArcCALD:19@H' 1.0200000000000001e-10
'#ArcCALD:20@N' '#ArcCALD:20@H' 1.0200000000000001e-10
'#ArcCALD:21@N' '#ArcCALD:21@H' 1.0200000000000001e-10
'#ArcCALD:22@N' '#ArcCALD:22@H' 1.0200000000000001e-10
'#ArcCALD:23@N' '#ArcCALD:23@H' 1.0200000000000001e-10
'#ArcCALD:24@N' '#ArcCALD:24@H' 1.0200000000000001e-10
'#ArcCALD:25@N' '#ArcCALD:25@H' 1.0200000000000001e-10
'#ArcCALD:26@N' '#ArcCALD:26@H' 1.0200000000000001e-10
'#ArcCALD:27@N' '#ArcCALD:27@H' 1.0200000000000001e-10
'#ArcCALD:28@N' '#ArcCALD:28@H' 1.0200000000000001e-10
'#ArcCALD:29@N' '#ArcCALD:29@H' 1.0200000000000001e-10
'#ArcCALD:30@N' '#ArcCALD:30@H' 1.0200000000000001e-10
'#ArcCALD:31@N' '#ArcCALD:31@H' 1.0200000000000001e-10
'#ArcCALD:32@N' '#ArcCALD:32@H' 1.0200000000000001e-10
'#ArcCALD:33@N' '#ArcCALD:33@H' 1.0200000000000001e-10
'#ArcCALD:34@N' '#ArcCALD:34@H' 1.0200000000000001e-10
'#ArcCALD:35@N' '#ArcCALD:35@H' 1.0200000000000001e-10
'#ArcCALD:36@N' '#ArcCALD:36@H' 1.0200000000000001e-10
'#ArcCALD:37@N' '#ArcCALD:37@H' 1.0200000000000001e-10
'#ArcCALD:38@N' '#ArcCALD:38@H' 1.0200000000000001e-10
'#ArcCALD:39@N' '#ArcCALD:39@H' 1.0200000000000001e-10
'#ArcCALD:40@N' '#ArcCALD:40@H' 1.0200000000000001e-10
'#ArcCALD:41@N' '#ArcCALD:41@H' 1.0200000000000001e-10
'#ArcCALD:42@N' '#ArcCALD:42@H' 1.0200000000000001e-10
'#ArcCALD:43@N' '#ArcCALD:43@H' 1.0200000000000001e-10
'#ArcCALD:45@N' '#ArcCALD:45@H' 1.0200000000000001e-10
'#ArcCALD:46@N' '#ArcCALD:46@H' 1.0200000000000001e-10
'#ArcCALD:47@N' '#ArcCALD:47@H' 1.0200000000000001e-10
'#ArcCALD:48@N' '#ArcCALD:48@H' 1.0200000000000001e-10
'#ArcCALD:49@N' '#ArcCALD:49@H' 1.0200000000000001e-10
'#ArcCALD:50@N' '#ArcCALD:50@H' 1.0200000000000001e-10
'#ArcCALD:51@N' '#ArcCALD:51@H' 1.0200000000000001e-10
'#ArcCALD:52@N' '#ArcCALD:52@H' 1.0200000000000001e-10
'#ArcCALD:53@N' '#ArcCALD:53@H' 1.0200000000000001e-10
'#ArcCALD:54@N' '#ArcCALD:54@H' 1.0200000000000001e-10
'#ArcCALD:55@N' '#ArcCALD:55@H' 1.0200000000000001e-10
'#ArcCALD:56@N' '#ArcCALD:56@H' 1.0200000000000001e-10
'#ArcCALD:57@N' '#ArcCALD:57@H' 1.0200000000000001e-10
'#ArcCALD:58@N' '#ArcCALD:58@H' 1.0200000000000001e-10
'#ArcCALD:59@N' '#ArcCALD:59@H' 1.0200000000000001e-10
'#ArcCALD:60@N' '#ArcCALD:60@H' 1.0200000000000001e-10
'#ArcCALD:61@N' '#ArcCALD:61@H' 1.0200000000000001e-10
'#ArcCALD:62@N' '#ArcCALD:62@H' 1.0200000000000001e-10
'#ArcCALD:63@N' '#ArcCALD:63@H' 1.0200000000000001e-10
'#ArcCALD:64@N' '#ArcCALD:64@H' 1.0200000000000001e-10
'#ArcCALD:65@N' '#ArcCALD:65@H' 1.0200000000000001e-10
'#ArcCALD:66@N' '#ArcCALD:66@H' 1.0200000000000001e-10
'#ArcCALD:67@N' '#ArcCALD:67@H' 1.0200000000000001e-10
'#ArcCALD:68@N' '#ArcCALD:68@H' 1.0200000000000001e-10
'#ArcCALD:69@N' '#ArcCALD:69@H' 1.0200000000000001e-10
'#ArcCALD:70@N' '#ArcCALD:70@H' 1.0200000000000001e-10
'#ArcCALD:71@N' '#ArcCALD:71@H' 1.0200000000000001e-10
'#ArcCALD:72@N' '#ArcCALD:72@H' 1.0200000000000001e-10
'#ArcCALD:73@N' '#ArcCALD:73@H' 1.0200000000000001e-10
'#ArcCALD:74@N' '#ArcCALD:74@H' 1.0200000000000001e-10
'#ArcCALD:75@N' '#ArcCALD:75@H' 1.0200000000000001e-10
'#ArcCALD:76@N' '#ArcCALD:76@H' 1.0200000000000001e-10
'#ArcCALD:77@N' '#ArcCALD:77@H' 1.0200000000000001e-10
'#ArcCALD:78@N' '#ArcCALD:78@H' 1.0200000000000001e-10
'#ArcCALD:79@N' '#ArcCALD:79@H' 1.0200000000000001e-10
'#ArcCALD:80@N' '#ArcCALD:80@H' 1.0200000000000001e-10
'#ArcCALD:81@N' '#ArcCALD:81@H' 1.0200000000000001e-10
'#ArcCALD:82@N' '#ArcCALD:82@H' 1.0200000000000001e-10
'#ArcCALD:83@N' '#ArcCALD:83@H' 1.0200000000000001e-10
'#ArcCALD:84@N' '#ArcCALD:84@H' 1.0200000000000001e-10
'#ArcCALD:85@N' '#ArcCALD:85@H' 1.0200000000000001e-10
'#ArcCALD:87@N' '#ArcCALD:87@H' 1.0200000000000001e-10
'#ArcCALD:88@N' '#ArcCALD:88@H' 1.0200000000000001e-10
'#ArcCALD:89@N' '#ArcCALD:89@H' 1.0200000000000001e-10
'#ArcCALD:90@N' '#ArcCALD:90@H' 1.0200000000000001e-10
'#ArcCALD:91@N' '#ArcCALD:91@H' 1.0200000000000001e-10
'#ArcCALD:93@N' '#ArcCALD:93@H' 1.0200000000000001e-10
'#ArcCALD:94@N' '#ArcCALD:94@H' 1.0200000000000001e-10
'#ArcCALD:95@N' '#ArcCALD:95@H' 1.0200000000000001e-10
'#ArcCALD:96@N' '#ArcCALD:96@H' 1.0200000000000001e-10
'#ArcCALD:97@N' '#ArcCALD:97@H' 1.0200000000000001e-10
'#ArcCALD:98@N' '#ArcCALD:98@H' 1.0200000000000001e-10
'#ArcCALD:99@N' '#ArcCALD:99@H' 1.0200000000000001e-10
'#ArcCALD:100@N' '#ArcCALD:100@H' 1.0200000000000001e-10
'#ArcCALD:101@N' '#ArcCALD:101@H' 1.0200000000000001e-10
'#ArcCALD:102@N' '#ArcCALD:102@H' 1.0200000000000001e-10
'#ArcCALD:103@N' '#ArcCALD:103@H' 1.0200000000000001e-10
'#ArcCALD:104@N' '#ArcCALD:104@H' 1.0200000000000001e-10
'#ArcCALD:105@N' '#ArcCALD:105@H' 1.0200000000000001e-10
'#ArcCALD:106@N' '#ArcCALD:106@H' 1.0200000000000001e-10
'#ArcCALD:107@N' '#ArcCALD:107@H' 1.0200000000000001e-10
'#ArcCALD:108@N' '#ArcCALD:108@H' 1.0200000000000001e-10
'#ArcCALD:109@N' '#ArcCALD:109@H' 1.0200000000000001e-10
'#ArcCALD:110@N' '#ArcCALD:110@H' 1.0200000000000001e-10
'#ArcCALD:111@N' '#ArcCALD:111@H' 1.0200000000000001e-10
'#ArcCALD:112@N' '#ArcCALD:112@H' 1.0200000000000001e-10
'#ArcCALD:113@N' '#ArcCALD:113@H' 1.0200000000000001e-10
'#ArcCALD:114@N' '#ArcCALD:114@H' 1.0200000000000001e-10
'#ArcCALD:115@N' '#ArcCALD:115@H' 1.0200000000000001e-10
'#ArcCALD:116@N' '#ArcCALD:116@H' 1.0200000000000001e-10
'#ArcCALD:117@N' '#ArcCALD:117@H' 1.0200000000000001e-10
'#ArcCALD:118@N' '#ArcCALD:118@H' 1.0200000000000001e-10
'#ArcCALD:119@N' '#ArcCALD:119@H' 1.0200000000000001e-10
'#ArcCALD:120@N' '#ArcCALD:120@H' 1.0200000000000001e-10
'#ArcCALD:121@N' '#ArcCALD:121@H' 1.0200000000000001e-10
'#ArcCALD:122@N' '#ArcCALD:122@H' 1.0200000000000001e-10
'#ArcCALD:123@N' '#ArcCALD:123@H' 1.0200000000000001e-10
'#ArcCALD:124@N' '#ArcCALD:124@H' 1.0200000000000001e-10
'#ArcCALD:125@N' '#ArcCALD:125@H' 1.0200000000000001e-10
'#ArcCALD:127@N' '#ArcCALD:127@H' 1.0200000000000001e-10
'#ArcCALD:128@N' '#ArcCALD:128@H' 1.0200000000000001e-10
'#ArcCALD:129@N' '#ArcCALD:129@H' 1.0200000000000001e-10
'#ArcCALD:130@N' '#ArcCALD:130@H' 1.0200000000000001e-10
'#ArcCALD:131@N' '#ArcCALD:131@H' 1.0200000000000001e-10
'#ArcCALD:132@N' '#ArcCALD:132@H' 1.0200000000000001e-10
'#ArcCALD:133@N' '#ArcCALD:133@H' 1.0200000000000001e-10
'#ArcCALD:134@N' '#ArcCALD:134@H' 1.0200000000000001e-10
'#ArcCALD:136@N' '#ArcCALD:136@H' 1.0200000000000001e-10
'#ArcCALD:138@N' '#ArcCALD:138@H' 1.0200000000000001e-10
'#ArcCALD:139@N' '#ArcCALD:139@H' 1.0200000000000001e-10
'#ArcCALD:140@N' '#ArcCALD:140@H' 1.0200000000000001e-10
'#ArcCALD:141@N' '#ArcCALD:141@H' 1.0200000000000001e-10
'#ArcCALD:142@N' '#ArcCALD:142@H' 1.0200000000000001e-10
'#ArcCALD:143@N' '#ArcCALD:143@H' 1.0200000000000001e-10
'#ArcCALD:144@N' '#ArcCALD:144@H' 1.0200000000000001e-10
'#ArcCALD:145@N' '#ArcCALD:145@H' 1.0200000000000001e-10
'#ArcCALD:146@N' '#ArcCALD:146@H' 1.0200000000000001e-10
'#ArcCALD:147@N' '#ArcCALD:147@H' 1.0200000000000001e-10
'#ArcCALD:148@N' '#ArcCALD:148@H' 1.0200000000000001e-10
'#ArcCALD:149@N' '#ArcCALD:149@H' 1.0200000000000001e-10
'#ArcCALD:150@N' '#ArcCALD:150@H' 1.0200000000000001e-10
'#ArcCALD:151@N' '#ArcCALD:151@H' 1.0200000000000001e-10
'#ArcCALD:152@N' '#ArcCALD:152@H' 1.0200000000000001e-10
'#ArcCALD:153@N' '#ArcCALD:153@H' 1.0200000000000001e-10
'#ArcCALD:154@N' '#ArcCALD:154@H' 1.0200000000000001e-10
'#ArcCALD:155@N' '#ArcCALD:155@H' 1.0200000000000001e-10
'#ArcCALD:156@N' '#ArcCALD:156@H' 1.0200000000000001e-10
'#ArcCALD:157@N' '#ArcCALD:157@H' 1.0200000000000001e-10
'#ArcCALD:158@N' '#ArcCALD:158@H' 1.0200000000000001e-10
'#ArcCALD:159@N' '#ArcCALD:159@H' 1.0200000000000001e-10
'#ArcCALD:33@NE1' '#ArcCALD:33@HE1' 1.0200000000000001e-10
'#ArcCALD:48@NE1' '#ArcCALD:48@HE1' 1.0200000000000001e-10
'#ArcCALD:49@NE1' '#ArcCALD:49@HE1' 1.0200000000000001e-10
'#ArcCALD:59@NE1' '#ArcCALD:59@HE1' 1.0200000000000001e-10
'#ArcCALD:98@NE1' '#ArcCALD:98@HE1' 1.0200000000000001e-10
relax> interatom.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#ArcCALD:3@N' and '#ArcCALD:3@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:4@N' and '#ArcCALD:4@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:5@N' and '#ArcCALD:5@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:6@N' and '#ArcCALD:6@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:7@N' and '#ArcCALD:7@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:8@N' and '#ArcCALD:8@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:9@N' and '#ArcCALD:9@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:10@N' and '#ArcCALD:10@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:11@N' and '#ArcCALD:11@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:13@N' and '#ArcCALD:13@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:14@N' and '#ArcCALD:14@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:15@N' and '#ArcCALD:15@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:16@N' and '#ArcCALD:16@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:17@N' and '#ArcCALD:17@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:18@N' and '#ArcCALD:18@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:19@N' and '#ArcCALD:19@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:20@N' and '#ArcCALD:20@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:21@N' and '#ArcCALD:21@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:22@N' and '#ArcCALD:22@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:23@N' and '#ArcCALD:23@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:24@N' and '#ArcCALD:24@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:25@N' and '#ArcCALD:25@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:26@N' and '#ArcCALD:26@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:27@N' and '#ArcCALD:27@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:28@N' and '#ArcCALD:28@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:29@N' and '#ArcCALD:29@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:30@N' and '#ArcCALD:30@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:31@N' and '#ArcCALD:31@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:32@N' and '#ArcCALD:32@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:33@N' and '#ArcCALD:33@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:34@N' and '#ArcCALD:34@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:35@N' and '#ArcCALD:35@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:36@N' and '#ArcCALD:36@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:37@N' and '#ArcCALD:37@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:38@N' and '#ArcCALD:38@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:39@N' and '#ArcCALD:39@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:40@N' and '#ArcCALD:40@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:41@N' and '#ArcCALD:41@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:42@N' and '#ArcCALD:42@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:43@N' and '#ArcCALD:43@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:45@N' and '#ArcCALD:45@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:46@N' and '#ArcCALD:46@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:47@N' and '#ArcCALD:47@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:48@N' and '#ArcCALD:48@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:49@N' and '#ArcCALD:49@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:50@N' and '#ArcCALD:50@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:51@N' and '#ArcCALD:51@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:52@N' and '#ArcCALD:52@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:53@N' and '#ArcCALD:53@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:54@N' and '#ArcCALD:54@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:55@N' and '#ArcCALD:55@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:56@N' and '#ArcCALD:56@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:57@N' and '#ArcCALD:57@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:58@N' and '#ArcCALD:58@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:59@N' and '#ArcCALD:59@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:60@N' and '#ArcCALD:60@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:61@N' and '#ArcCALD:61@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:62@N' and '#ArcCALD:62@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:63@N' and '#ArcCALD:63@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:64@N' and '#ArcCALD:64@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:65@N' and '#ArcCALD:65@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:66@N' and '#ArcCALD:66@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:67@N' and '#ArcCALD:67@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:68@N' and '#ArcCALD:68@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:69@N' and '#ArcCALD:69@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:70@N' and '#ArcCALD:70@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:71@N' and '#ArcCALD:71@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:72@N' and '#ArcCALD:72@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:73@N' and '#ArcCALD:73@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:74@N' and '#ArcCALD:74@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:75@N' and '#ArcCALD:75@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:76@N' and '#ArcCALD:76@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:77@N' and '#ArcCALD:77@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:78@N' and '#ArcCALD:78@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:79@N' and '#ArcCALD:79@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:80@N' and '#ArcCALD:80@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:81@N' and '#ArcCALD:81@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:82@N' and '#ArcCALD:82@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:83@N' and '#ArcCALD:83@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:84@N' and '#ArcCALD:84@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:85@N' and '#ArcCALD:85@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:87@N' and '#ArcCALD:87@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:88@N' and '#ArcCALD:88@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:89@N' and '#ArcCALD:89@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:90@N' and '#ArcCALD:90@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:91@N' and '#ArcCALD:91@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:93@N' and '#ArcCALD:93@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:94@N' and '#ArcCALD:94@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:95@N' and '#ArcCALD:95@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:96@N' and '#ArcCALD:96@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:97@N' and '#ArcCALD:97@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:98@N' and '#ArcCALD:98@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:99@N' and '#ArcCALD:99@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:100@N' and '#ArcCALD:100@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:101@N' and '#ArcCALD:101@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:102@N' and '#ArcCALD:102@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:103@N' and '#ArcCALD:103@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:104@N' and '#ArcCALD:104@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:105@N' and '#ArcCALD:105@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:106@N' and '#ArcCALD:106@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:107@N' and '#ArcCALD:107@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:108@N' and '#ArcCALD:108@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:109@N' and '#ArcCALD:109@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:110@N' and '#ArcCALD:110@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:111@N' and '#ArcCALD:111@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:112@N' and '#ArcCALD:112@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:113@N' and '#ArcCALD:113@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:114@N' and '#ArcCALD:114@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:115@N' and '#ArcCALD:115@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:116@N' and '#ArcCALD:116@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:117@N' and '#ArcCALD:117@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:118@N' and '#ArcCALD:118@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:119@N' and '#ArcCALD:119@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:120@N' and '#ArcCALD:120@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:121@N' and '#ArcCALD:121@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:122@N' and '#ArcCALD:122@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:123@N' and '#ArcCALD:123@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:124@N' and '#ArcCALD:124@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:125@N' and '#ArcCALD:125@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:127@N' and '#ArcCALD:127@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:128@N' and '#ArcCALD:128@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:129@N' and '#ArcCALD:129@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:130@N' and '#ArcCALD:130@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:131@N' and '#ArcCALD:131@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:132@N' and '#ArcCALD:132@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:133@N' and '#ArcCALD:133@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:134@N' and '#ArcCALD:134@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:136@N' and '#ArcCALD:136@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:138@N' and '#ArcCALD:138@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:139@N' and '#ArcCALD:139@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:140@N' and '#ArcCALD:140@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:141@N' and '#ArcCALD:141@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:142@N' and '#ArcCALD:142@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:143@N' and '#ArcCALD:143@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:144@N' and '#ArcCALD:144@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:145@N' and '#ArcCALD:145@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:146@N' and '#ArcCALD:146@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:147@N' and '#ArcCALD:147@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:148@N' and '#ArcCALD:148@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:149@N' and '#ArcCALD:149@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:150@N' and '#ArcCALD:150@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:151@N' and '#ArcCALD:151@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:152@N' and '#ArcCALD:152@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:153@N' and '#ArcCALD:153@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:154@N' and '#ArcCALD:154@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:155@N' and '#ArcCALD:155@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:156@N' and '#ArcCALD:156@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:157@N' and '#ArcCALD:157@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:158@N' and '#ArcCALD:158@H'.
Calculated 1 N-H unit vector between the spins '#ArcCALD:159@N' and '#ArcCALD:159@H'.
Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALD:33@NE1' and '#ArcCALD:33@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALD:48@NE1' and '#ArcCALD:48@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALD:49@NE1' and '#ArcCALD:49@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALD:59@NE1' and '#ArcCALD:59@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALD:98@NE1' and '#ArcCALD:98@HE1'.
relax> value.set(val=-0.00017199999999999998, param='csa', index=0, spin_id='@N*', error=False, force=True)
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