Tutorial for model free SBiNLab

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)