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Tutorial for model free SBiNLab

2,814 bytes removed, 15:59, 13 October 2017
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# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALDTEMP', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALDTEMP', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
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='ArcCALDTEMP', read_model=1, set_model_num=None, alt_loc=None, verbosity=1, merge=False)
Internal relax PDB parser.
RelaxWarning: Cannot determine the element associated with atom 'OO'.
RelaxWarning: Cannot determine the element associated with atom 'OO2'.
Adding molecule 'ArcCALDTEMP' 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)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALDTEMP', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='ArcCALDTEMP', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
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='ArcCALDTEMP', read_model=1, set_model_num=None, alt_loc=None, verbosity=1, merge=False)
Internal relax PDB parser.
RelaxWarning: Cannot determine the element associated with atom 'OO'.
RelaxWarning: Cannot determine the element associated with atom 'OO2'.
Adding molecule 'ArcCALDTEMP' 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)
# Spin_ID_1 Spin_ID_2
'#ArcCALDTEMP:3@N' '#ArcCALDTEMP:3@H' '#ArcCALDTEMP:4@N' '#ArcCALDTEMP:4@H' '#ArcCALDTEMP:5@N' '#ArcCALDTEMP:5@H' '#ArcCALDTEMP:6@N' '#ArcCALDTEMP:6@H' '#ArcCALDTEMP:7@N' '#ArcCALDTEMP:7@H' '#ArcCALDTEMP:8@N' '#ArcCALDTEMP:8@H' '#ArcCALDTEMP:9@N' '#ArcCALDTEMP:9@H' '#ArcCALDTEMP:10@N' '#ArcCALDTEMP:10@H' '#ArcCALDTEMP:11@N' '#ArcCALDTEMP:11@H' '#ArcCALDTEMP:13@N' '#ArcCALDTEMP:13@H' '#ArcCALDTEMP:14@N' '#ArcCALDTEMP:14@H' '#ArcCALDTEMP:15@N' '#ArcCALDTEMP:15@H' '#ArcCALDTEMP:16@N' '#ArcCALDTEMP:16@H' '#ArcCALDTEMP:17@N' '#ArcCALDTEMP:17@H' '#ArcCALDTEMP:18@N' '#ArcCALDTEMP:18@H' '#ArcCALDTEMP:19@N' '#ArcCALDTEMP:19@H' '#ArcCALDTEMP:20@N' '#ArcCALDTEMP:20@H' '#ArcCALDTEMP:21@N' '#ArcCALDTEMP:21@H' '#ArcCALDTEMP:22@N' '#ArcCALDTEMP:22@H' '#ArcCALDTEMP:23@N' '#ArcCALDTEMP:23@H' '#ArcCALDTEMP:24@N' '#ArcCALDTEMP:24@H' '#ArcCALDTEMP:25@N' '#ArcCALDTEMP:25@H' '#ArcCALDTEMP:26@N' '#ArcCALDTEMP:26@H' '#ArcCALDTEMP:27@N' '#ArcCALDTEMP:27@H' '#ArcCALDTEMP:28@N' '#ArcCALDTEMP:28@H' '#ArcCALDTEMP:29@N' '#ArcCALDTEMP:29@H' '#ArcCALDTEMP:30@N' '#ArcCALDTEMP:30@H' '#ArcCALDTEMP:31@N' '#ArcCALDTEMP:31@H' '#ArcCALDTEMP:32@N' '#ArcCALDTEMP:32@H' '#ArcCALDTEMP:33@N' '#ArcCALDTEMP:33@H' '#ArcCALDTEMP:34@N' '#ArcCALDTEMP:34@H' '#ArcCALDTEMP:35@N' '#ArcCALDTEMP:35@H' '#ArcCALDTEMP:36@N' '#ArcCALDTEMP:36@H' '#ArcCALDTEMP:37@N' '#ArcCALDTEMP:37@H' '#ArcCALDTEMP:38@N' '#ArcCALDTEMP:38@H' '#ArcCALDTEMP:39@N' '#ArcCALDTEMP:39@H' '#ArcCALDTEMP:40@N' '#ArcCALDTEMP:40@H' '#ArcCALDTEMP:41@N' '#ArcCALDTEMP:41@H' '#ArcCALDTEMP:42@N' '#ArcCALDTEMP:42@H' '#ArcCALDTEMP:43@N' '#ArcCALDTEMP:43@H' '#ArcCALDTEMP:45@N' '#ArcCALDTEMP:45@H' '#ArcCALDTEMP:46@N' '#ArcCALDTEMP:46@H' '#ArcCALDTEMP:47@N' '#ArcCALDTEMP:47@H' '#ArcCALDTEMP:48@N' '#ArcCALDTEMP:48@H' '#ArcCALDTEMP:49@N' '#ArcCALDTEMP:49@H' '#ArcCALDTEMP:50@N' '#ArcCALDTEMP:50@H' '#ArcCALDTEMP:51@N' '#ArcCALDTEMP:51@H' '#ArcCALDTEMP:52@N' '#ArcCALDTEMP:52@H' '#ArcCALDTEMP:53@N' '#ArcCALDTEMP:53@H' '#ArcCALDTEMP:54@N' '#ArcCALDTEMP:54@H' '#ArcCALDTEMP:55@N' '#ArcCALDTEMP:55@H' '#ArcCALDTEMP:56@N' '#ArcCALDTEMP:56@H' '#ArcCALDTEMP:57@N' '#ArcCALDTEMP:57@H' '#ArcCALDTEMP:58@N' '#ArcCALDTEMP:58@H' '#ArcCALDTEMP:59@N' '#ArcCALDTEMP:59@H' '#ArcCALDTEMP:60@N' '#ArcCALDTEMP:60@H' '#ArcCALDTEMP:61@N' '#ArcCALDTEMP:61@H' '#ArcCALDTEMP:62@N' '#ArcCALDTEMP:62@H' '#ArcCALDTEMP:63@N' '#ArcCALDTEMP:63@H' '#ArcCALDTEMP:64@N' '#ArcCALDTEMP:64@H' '#ArcCALDTEMP:65@N' '#ArcCALDTEMP:65@H' '#ArcCALDTEMP:66@N' '#ArcCALDTEMP:66@H' '#ArcCALDTEMP:67@N' '#ArcCALDTEMP:67@H' '#ArcCALDTEMP:68@N' '#ArcCALDTEMP:68@H' '#ArcCALDTEMP:69@N' '#ArcCALDTEMP:69@H' '#ArcCALDTEMP:70@N' '#ArcCALDTEMP:70@H' '#ArcCALDTEMP:71@N' '#ArcCALDTEMP:71@H' '#ArcCALDTEMP:72@N' '#ArcCALDTEMP:72@H' '#ArcCALDTEMP:73@N' '#ArcCALDTEMP:73@H' '#ArcCALDTEMP:74@N' '#ArcCALDTEMP:74@H' '#ArcCALDTEMP:75@N' '#ArcCALDTEMP:75@H' '#ArcCALDTEMP:76@N' '#ArcCALDTEMP:76@H' '#ArcCALDTEMP:77@N' '#ArcCALDTEMP:77@H' '#ArcCALDTEMP:78@N' '#ArcCALDTEMP:78@H' '#ArcCALDTEMP:79@N' '#ArcCALDTEMP:79@H' '#ArcCALDTEMP:80@N' '#ArcCALDTEMP:80@H' '#ArcCALDTEMP:81@N' '#ArcCALDTEMP:81@H' '#ArcCALDTEMP:82@N' '#ArcCALDTEMP:82@H' '#ArcCALDTEMP:83@N' '#ArcCALDTEMP:83@H' '#ArcCALDTEMP:84@N' '#ArcCALDTEMP:84@H' '#ArcCALDTEMP:85@N' '#ArcCALDTEMP:85@H' '#ArcCALDTEMP:87@N' '#ArcCALDTEMP:87@H' '#ArcCALDTEMP:88@N' '#ArcCALDTEMP:88@H' '#ArcCALDTEMP:89@N' '#ArcCALDTEMP:89@H' '#ArcCALDTEMP:90@N' '#ArcCALDTEMP:90@H' '#ArcCALDTEMP:91@N' '#ArcCALDTEMP:91@H' '#ArcCALDTEMP:93@N' '#ArcCALDTEMP:93@H' '#ArcCALDTEMP:94@N' '#ArcCALDTEMP:94@H' '#ArcCALDTEMP:95@N' '#ArcCALDTEMP:95@H' '#ArcCALDTEMP:96@N' '#ArcCALDTEMP:96@H' '#ArcCALDTEMP:97@N' '#ArcCALDTEMP:97@H' '#ArcCALDTEMP:98@N' '#ArcCALDTEMP:98@H' '#ArcCALDTEMP:99@N' '#ArcCALDTEMP:99@H' '#ArcCALDTEMP:100@N' '#ArcCALDTEMP:100@H' '#ArcCALDTEMP:101@N' '#ArcCALDTEMP:101@H' '#ArcCALDTEMP:102@N' '#ArcCALDTEMP:102@H' '#ArcCALDTEMP:103@N' '#ArcCALDTEMP:103@H' '#ArcCALDTEMP:104@N' '#ArcCALDTEMP:104@H' '#ArcCALDTEMP:105@N' '#ArcCALDTEMP:105@H' '#ArcCALDTEMP:106@N' '#ArcCALDTEMP:106@H' '#ArcCALDTEMP:107@N' '#ArcCALDTEMP:107@H' '#ArcCALDTEMP:108@N' '#ArcCALDTEMP:108@H' '#ArcCALDTEMP:109@N' '#ArcCALDTEMP:109@H' '#ArcCALDTEMP:110@N' '#ArcCALDTEMP:110@H' '#ArcCALDTEMP:111@N' '#ArcCALDTEMP:111@H' '#ArcCALDTEMP:112@N' '#ArcCALDTEMP:112@H' '#ArcCALDTEMP:113@N' '#ArcCALDTEMP:113@H' '#ArcCALDTEMP:114@N' '#ArcCALDTEMP:114@H' '#ArcCALDTEMP:115@N' '#ArcCALDTEMP:115@H' '#ArcCALDTEMP:116@N' '#ArcCALDTEMP:116@H' '#ArcCALDTEMP:117@N' '#ArcCALDTEMP:117@H' '#ArcCALDTEMP:118@N' '#ArcCALDTEMP:118@H' '#ArcCALDTEMP:119@N' '#ArcCALDTEMP:119@H' '#ArcCALDTEMP:120@N' '#ArcCALDTEMP:120@H' '#ArcCALDTEMP:121@N' '#ArcCALDTEMP:121@H' '#ArcCALDTEMP:122@N' '#ArcCALDTEMP:122@H' '#ArcCALDTEMP:123@N' '#ArcCALDTEMP:123@H' '#ArcCALDTEMP:124@N' '#ArcCALDTEMP:124@H' '#ArcCALDTEMP:125@N' '#ArcCALDTEMP:125@H' '#ArcCALDTEMP:127@N' '#ArcCALDTEMP:127@H' '#ArcCALDTEMP:128@N' '#ArcCALDTEMP:128@H' '#ArcCALDTEMP:129@N' '#ArcCALDTEMP:129@H' '#ArcCALDTEMP:130@N' '#ArcCALDTEMP:130@H' '#ArcCALDTEMP:131@N' '#ArcCALDTEMP:131@H' '#ArcCALDTEMP:132@N' '#ArcCALDTEMP:132@H' '#ArcCALDTEMP:133@N' '#ArcCALDTEMP:133@H' '#ArcCALDTEMP:134@N' '#ArcCALDTEMP:134@H' '#ArcCALDTEMP:136@N' '#ArcCALDTEMP:136@H' '#ArcCALDTEMP:138@N' '#ArcCALDTEMP:138@H' '#ArcCALDTEMP:139@N' '#ArcCALDTEMP:139@H' '#ArcCALDTEMP:140@N' '#ArcCALDTEMP:140@H' '#ArcCALDTEMP:141@N' '#ArcCALDTEMP:141@H' '#ArcCALDTEMP:142@N' '#ArcCALDTEMP:142@H' '#ArcCALDTEMP:143@N' '#ArcCALDTEMP:143@H' '#ArcCALDTEMP:144@N' '#ArcCALDTEMP:144@H' '#ArcCALDTEMP:145@N' '#ArcCALDTEMP:145@H' '#ArcCALDTEMP:146@N' '#ArcCALDTEMP:146@H' '#ArcCALDTEMP:147@N' '#ArcCALDTEMP:147@H' '#ArcCALDTEMP:148@N' '#ArcCALDTEMP:148@H' '#ArcCALDTEMP:149@N' '#ArcCALDTEMP:149@H' '#ArcCALDTEMP:150@N' '#ArcCALDTEMP:150@H' '#ArcCALDTEMP:151@N' '#ArcCALDTEMP:151@H' '#ArcCALDTEMP:152@N' '#ArcCALDTEMP:152@H' '#ArcCALDTEMP:153@N' '#ArcCALDTEMP:153@H' '#ArcCALDTEMP:154@N' '#ArcCALDTEMP:154@H' '#ArcCALDTEMP:155@N' '#ArcCALDTEMP:155@H' '#ArcCALDTEMP:156@N' '#ArcCALDTEMP:156@H' '#ArcCALDTEMP:157@N' '#ArcCALDTEMP:157@H' '#ArcCALDTEMP:158@N' '#ArcCALDTEMP:158@H' '#ArcCALDTEMP:159@N' '#ArcCALDTEMP:159@H'
relax> interatom.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True, spin_selection=True, pipe=None)
# Spin_ID_1 Spin_ID_2
'#ArcCALDTEMP:33@NE1' '#ArcCALDTEMP:33@HE1' '#ArcCALDTEMP:48@NE1' '#ArcCALDTEMP:48@HE1' '#ArcCALDTEMP:49@NE1' '#ArcCALDTEMP:49@HE1' '#ArcCALDTEMP:59@NE1' '#ArcCALDTEMP:59@HE1' '#ArcCALDTEMP:98@NE1' '#ArcCALDTEMP:98@HE1'
relax> interatom.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.0200000000000001e-10, unit='meter')
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#ArcCALDTEMP:3@N' '#ArcCALDTEMP:3@H' 1.0200000000000001e-10 '#ArcCALDTEMP:4@N' '#ArcCALDTEMP:4@H' 1.0200000000000001e-10 '#ArcCALDTEMP:5@N' '#ArcCALDTEMP:5@H' 1.0200000000000001e-10 '#ArcCALDTEMP:6@N' '#ArcCALDTEMP:6@H' 1.0200000000000001e-10 '#ArcCALDTEMP:7@N' '#ArcCALDTEMP:7@H' 1.0200000000000001e-10 '#ArcCALDTEMP:8@N' '#ArcCALDTEMP:8@H' 1.0200000000000001e-10 '#ArcCALDTEMP:9@N' '#ArcCALDTEMP:9@H' 1.0200000000000001e-10 '#ArcCALDTEMP:10@N' '#ArcCALDTEMP:10@H' 1.0200000000000001e-10 '#ArcCALDTEMP:11@N' '#ArcCALDTEMP:11@H' 1.0200000000000001e-10 '#ArcCALDTEMP:13@N' '#ArcCALDTEMP:13@H' 1.0200000000000001e-10 '#ArcCALDTEMP:14@N' '#ArcCALDTEMP:14@H' 1.0200000000000001e-10 '#ArcCALDTEMP:15@N' '#ArcCALDTEMP:15@H' 1.0200000000000001e-10 '#ArcCALDTEMP:16@N' '#ArcCALDTEMP:16@H' 1.0200000000000001e-10 '#ArcCALDTEMP:17@N' '#ArcCALDTEMP:17@H' 1.0200000000000001e-10 '#ArcCALDTEMP:18@N' '#ArcCALDTEMP:18@H' 1.0200000000000001e-10 '#ArcCALDTEMP:19@N' '#ArcCALDTEMP:19@H' 1.0200000000000001e-10 '#ArcCALDTEMP:20@N' '#ArcCALDTEMP:20@H' 1.0200000000000001e-10 '#ArcCALDTEMP:21@N' '#ArcCALDTEMP:21@H' 1.0200000000000001e-10 '#ArcCALDTEMP:22@N' '#ArcCALDTEMP:22@H' 1.0200000000000001e-10 '#ArcCALDTEMP:23@N' '#ArcCALDTEMP:23@H' 1.0200000000000001e-10 '#ArcCALDTEMP:24@N' '#ArcCALDTEMP:24@H' 1.0200000000000001e-10 '#ArcCALDTEMP:25@N' '#ArcCALDTEMP:25@H' 1.0200000000000001e-10 '#ArcCALDTEMP:26@N' '#ArcCALDTEMP:26@H' 1.0200000000000001e-10 '#ArcCALDTEMP:27@N' '#ArcCALDTEMP:27@H' 1.0200000000000001e-10 '#ArcCALDTEMP:28@N' '#ArcCALDTEMP:28@H' 1.0200000000000001e-10 '#ArcCALDTEMP:29@N' '#ArcCALDTEMP:29@H' 1.0200000000000001e-10 '#ArcCALDTEMP:30@N' '#ArcCALDTEMP:30@H' 1.0200000000000001e-10 '#ArcCALDTEMP:31@N' '#ArcCALDTEMP:31@H' 1.0200000000000001e-10 '#ArcCALDTEMP:32@N' '#ArcCALDTEMP:32@H' 1.0200000000000001e-10 '#ArcCALDTEMP:33@N' '#ArcCALDTEMP:33@H' 1.0200000000000001e-10 '#ArcCALDTEMP:34@N' '#ArcCALDTEMP:34@H' 1.0200000000000001e-10 '#ArcCALDTEMP:35@N' '#ArcCALDTEMP:35@H' 1.0200000000000001e-10 '#ArcCALDTEMP:36@N' '#ArcCALDTEMP:36@H' 1.0200000000000001e-10 '#ArcCALDTEMP:37@N' '#ArcCALDTEMP:37@H' 1.0200000000000001e-10 '#ArcCALDTEMP:38@N' '#ArcCALDTEMP:38@H' 1.0200000000000001e-10 '#ArcCALDTEMP:39@N' '#ArcCALDTEMP:39@H' 1.0200000000000001e-10 '#ArcCALDTEMP:40@N' '#ArcCALDTEMP:40@H' 1.0200000000000001e-10 '#ArcCALDTEMP:41@N' '#ArcCALDTEMP:41@H' 1.0200000000000001e-10 '#ArcCALDTEMP:42@N' '#ArcCALDTEMP:42@H' 1.0200000000000001e-10 '#ArcCALDTEMP:43@N' '#ArcCALDTEMP:43@H' 1.0200000000000001e-10 '#ArcCALDTEMP:45@N' '#ArcCALDTEMP:45@H' 1.0200000000000001e-10 '#ArcCALDTEMP:46@N' '#ArcCALDTEMP:46@H' 1.0200000000000001e-10 '#ArcCALDTEMP:47@N' '#ArcCALDTEMP:47@H' 1.0200000000000001e-10 '#ArcCALDTEMP:48@N' '#ArcCALDTEMP:48@H' 1.0200000000000001e-10 '#ArcCALDTEMP:49@N' '#ArcCALDTEMP:49@H' 1.0200000000000001e-10 '#ArcCALDTEMP:50@N' '#ArcCALDTEMP:50@H' 1.0200000000000001e-10 '#ArcCALDTEMP:51@N' '#ArcCALDTEMP:51@H' 1.0200000000000001e-10 '#ArcCALDTEMP:52@N' '#ArcCALDTEMP:52@H' 1.0200000000000001e-10 '#ArcCALDTEMP:53@N' '#ArcCALDTEMP:53@H' 1.0200000000000001e-10 '#ArcCALDTEMP:54@N' '#ArcCALDTEMP:54@H' 1.0200000000000001e-10 '#ArcCALDTEMP:55@N' '#ArcCALDTEMP:55@H' 1.0200000000000001e-10 '#ArcCALDTEMP:56@N' '#ArcCALDTEMP:56@H' 1.0200000000000001e-10 '#ArcCALDTEMP:57@N' '#ArcCALDTEMP:57@H' 1.0200000000000001e-10 '#ArcCALDTEMP:58@N' '#ArcCALDTEMP:58@H' 1.0200000000000001e-10 '#ArcCALDTEMP:59@N' '#ArcCALDTEMP:59@H' 1.0200000000000001e-10 '#ArcCALDTEMP:60@N' '#ArcCALDTEMP:60@H' 1.0200000000000001e-10 '#ArcCALDTEMP:61@N' '#ArcCALDTEMP:61@H' 1.0200000000000001e-10 '#ArcCALDTEMP:62@N' '#ArcCALDTEMP:62@H' 1.0200000000000001e-10 '#ArcCALDTEMP:63@N' '#ArcCALDTEMP:63@H' 1.0200000000000001e-10 '#ArcCALDTEMP:64@N' '#ArcCALDTEMP:64@H' 1.0200000000000001e-10 '#ArcCALDTEMP:65@N' '#ArcCALDTEMP:65@H' 1.0200000000000001e-10 '#ArcCALDTEMP:66@N' '#ArcCALDTEMP:66@H' 1.0200000000000001e-10 '#ArcCALDTEMP:67@N' '#ArcCALDTEMP:67@H' 1.0200000000000001e-10 '#ArcCALDTEMP:68@N' '#ArcCALDTEMP:68@H' 1.0200000000000001e-10 '#ArcCALDTEMP:69@N' '#ArcCALDTEMP:69@H' 1.0200000000000001e-10 '#ArcCALDTEMP:70@N' '#ArcCALDTEMP:70@H' 1.0200000000000001e-10 '#ArcCALDTEMP:71@N' '#ArcCALDTEMP:71@H' 1.0200000000000001e-10 '#ArcCALDTEMP:72@N' '#ArcCALDTEMP:72@H' 1.0200000000000001e-10 '#ArcCALDTEMP:73@N' '#ArcCALDTEMP:73@H' 1.0200000000000001e-10 '#ArcCALDTEMP:74@N' '#ArcCALDTEMP:74@H' 1.0200000000000001e-10 '#ArcCALDTEMP:75@N' '#ArcCALDTEMP:75@H' 1.0200000000000001e-10 '#ArcCALDTEMP:76@N' '#ArcCALDTEMP:76@H' 1.0200000000000001e-10 '#ArcCALDTEMP:77@N' '#ArcCALDTEMP:77@H' 1.0200000000000001e-10 '#ArcCALDTEMP:78@N' '#ArcCALDTEMP:78@H' 1.0200000000000001e-10 '#ArcCALDTEMP:79@N' '#ArcCALDTEMP:79@H' 1.0200000000000001e-10 '#ArcCALDTEMP:80@N' '#ArcCALDTEMP:80@H' 1.0200000000000001e-10 '#ArcCALDTEMP:81@N' '#ArcCALDTEMP:81@H' 1.0200000000000001e-10 '#ArcCALDTEMP:82@N' '#ArcCALDTEMP:82@H' 1.0200000000000001e-10 '#ArcCALDTEMP:83@N' '#ArcCALDTEMP:83@H' 1.0200000000000001e-10 '#ArcCALDTEMP:84@N' '#ArcCALDTEMP:84@H' 1.0200000000000001e-10 '#ArcCALDTEMP:85@N' '#ArcCALDTEMP:85@H' 1.0200000000000001e-10 '#ArcCALDTEMP:87@N' '#ArcCALDTEMP:87@H' 1.0200000000000001e-10 '#ArcCALDTEMP:88@N' '#ArcCALDTEMP:88@H' 1.0200000000000001e-10 '#ArcCALDTEMP:89@N' '#ArcCALDTEMP:89@H' 1.0200000000000001e-10 '#ArcCALDTEMP:90@N' '#ArcCALDTEMP:90@H' 1.0200000000000001e-10 '#ArcCALDTEMP:91@N' '#ArcCALDTEMP:91@H' 1.0200000000000001e-10 '#ArcCALDTEMP:93@N' '#ArcCALDTEMP:93@H' 1.0200000000000001e-10 '#ArcCALDTEMP:94@N' '#ArcCALDTEMP:94@H' 1.0200000000000001e-10 '#ArcCALDTEMP:95@N' '#ArcCALDTEMP:95@H' 1.0200000000000001e-10 '#ArcCALDTEMP:96@N' '#ArcCALDTEMP:96@H' 1.0200000000000001e-10 '#ArcCALDTEMP:97@N' '#ArcCALDTEMP:97@H' 1.0200000000000001e-10 '#ArcCALDTEMP:98@N' '#ArcCALDTEMP:98@H' 1.0200000000000001e-10 '#ArcCALDTEMP:99@N' '#ArcCALDTEMP:99@H' 1.0200000000000001e-10 '#ArcCALDTEMP:100@N' '#ArcCALDTEMP:100@H' 1.0200000000000001e-10 '#ArcCALDTEMP:101@N' '#ArcCALDTEMP:101@H' 1.0200000000000001e-10 '#ArcCALDTEMP:102@N' '#ArcCALDTEMP:102@H' 1.0200000000000001e-10 '#ArcCALDTEMP:103@N' '#ArcCALDTEMP:103@H' 1.0200000000000001e-10 '#ArcCALDTEMP:104@N' '#ArcCALDTEMP:104@H' 1.0200000000000001e-10 '#ArcCALDTEMP:105@N' '#ArcCALDTEMP:105@H' 1.0200000000000001e-10 '#ArcCALDTEMP:106@N' '#ArcCALDTEMP:106@H' 1.0200000000000001e-10 '#ArcCALDTEMP:107@N' '#ArcCALDTEMP:107@H' 1.0200000000000001e-10 '#ArcCALDTEMP:108@N' '#ArcCALDTEMP:108@H' 1.0200000000000001e-10 '#ArcCALDTEMP:109@N' '#ArcCALDTEMP:109@H' 1.0200000000000001e-10 '#ArcCALDTEMP:110@N' '#ArcCALDTEMP:110@H' 1.0200000000000001e-10 '#ArcCALDTEMP:111@N' '#ArcCALDTEMP:111@H' 1.0200000000000001e-10 '#ArcCALDTEMP:112@N' '#ArcCALDTEMP:112@H' 1.0200000000000001e-10 '#ArcCALDTEMP:113@N' '#ArcCALDTEMP:113@H' 1.0200000000000001e-10 '#ArcCALDTEMP:114@N' '#ArcCALDTEMP:114@H' 1.0200000000000001e-10 '#ArcCALDTEMP:115@N' '#ArcCALDTEMP:115@H' 1.0200000000000001e-10 '#ArcCALDTEMP:116@N' '#ArcCALDTEMP:116@H' 1.0200000000000001e-10 '#ArcCALDTEMP:117@N' '#ArcCALDTEMP:117@H' 1.0200000000000001e-10 '#ArcCALDTEMP:118@N' '#ArcCALDTEMP:118@H' 1.0200000000000001e-10 '#ArcCALDTEMP:119@N' '#ArcCALDTEMP:119@H' 1.0200000000000001e-10 '#ArcCALDTEMP:120@N' '#ArcCALDTEMP:120@H' 1.0200000000000001e-10 '#ArcCALDTEMP:121@N' '#ArcCALDTEMP:121@H' 1.0200000000000001e-10 '#ArcCALDTEMP:122@N' '#ArcCALDTEMP:122@H' 1.0200000000000001e-10 '#ArcCALDTEMP:123@N' '#ArcCALDTEMP:123@H' 1.0200000000000001e-10 '#ArcCALDTEMP:124@N' '#ArcCALDTEMP:124@H' 1.0200000000000001e-10 '#ArcCALDTEMP:125@N' '#ArcCALDTEMP:125@H' 1.0200000000000001e-10 '#ArcCALDTEMP:127@N' '#ArcCALDTEMP:127@H' 1.0200000000000001e-10 '#ArcCALDTEMP:128@N' '#ArcCALDTEMP:128@H' 1.0200000000000001e-10 '#ArcCALDTEMP:129@N' '#ArcCALDTEMP:129@H' 1.0200000000000001e-10 '#ArcCALDTEMP:130@N' '#ArcCALDTEMP:130@H' 1.0200000000000001e-10 '#ArcCALDTEMP:131@N' '#ArcCALDTEMP:131@H' 1.0200000000000001e-10 '#ArcCALDTEMP:132@N' '#ArcCALDTEMP:132@H' 1.0200000000000001e-10 '#ArcCALDTEMP:133@N' '#ArcCALDTEMP:133@H' 1.0200000000000001e-10 '#ArcCALDTEMP:134@N' '#ArcCALDTEMP:134@H' 1.0200000000000001e-10 '#ArcCALDTEMP:136@N' '#ArcCALDTEMP:136@H' 1.0200000000000001e-10 '#ArcCALDTEMP:138@N' '#ArcCALDTEMP:138@H' 1.0200000000000001e-10 '#ArcCALDTEMP:139@N' '#ArcCALDTEMP:139@H' 1.0200000000000001e-10 '#ArcCALDTEMP:140@N' '#ArcCALDTEMP:140@H' 1.0200000000000001e-10 '#ArcCALDTEMP:141@N' '#ArcCALDTEMP:141@H' 1.0200000000000001e-10 '#ArcCALDTEMP:142@N' '#ArcCALDTEMP:142@H' 1.0200000000000001e-10 '#ArcCALDTEMP:143@N' '#ArcCALDTEMP:143@H' 1.0200000000000001e-10 '#ArcCALDTEMP:144@N' '#ArcCALDTEMP:144@H' 1.0200000000000001e-10 '#ArcCALDTEMP:145@N' '#ArcCALDTEMP:145@H' 1.0200000000000001e-10 '#ArcCALDTEMP:146@N' '#ArcCALDTEMP:146@H' 1.0200000000000001e-10 '#ArcCALDTEMP:147@N' '#ArcCALDTEMP:147@H' 1.0200000000000001e-10 '#ArcCALDTEMP:148@N' '#ArcCALDTEMP:148@H' 1.0200000000000001e-10 '#ArcCALDTEMP:149@N' '#ArcCALDTEMP:149@H' 1.0200000000000001e-10 '#ArcCALDTEMP:150@N' '#ArcCALDTEMP:150@H' 1.0200000000000001e-10 '#ArcCALDTEMP:151@N' '#ArcCALDTEMP:151@H' 1.0200000000000001e-10 '#ArcCALDTEMP:152@N' '#ArcCALDTEMP:152@H' 1.0200000000000001e-10 '#ArcCALDTEMP:153@N' '#ArcCALDTEMP:153@H' 1.0200000000000001e-10 '#ArcCALDTEMP:154@N' '#ArcCALDTEMP:154@H' 1.0200000000000001e-10 '#ArcCALDTEMP:155@N' '#ArcCALDTEMP:155@H' 1.0200000000000001e-10 '#ArcCALDTEMP:156@N' '#ArcCALDTEMP:156@H' 1.0200000000000001e-10 '#ArcCALDTEMP:157@N' '#ArcCALDTEMP:157@H' 1.0200000000000001e-10 '#ArcCALDTEMP:158@N' '#ArcCALDTEMP:158@H' 1.0200000000000001e-10 '#ArcCALDTEMP:159@N' '#ArcCALDTEMP:159@H' 1.0200000000000001e-10 '#ArcCALDTEMP:33@NE1' '#ArcCALDTEMP:33@HE1' 1.0200000000000001e-10 '#ArcCALDTEMP:48@NE1' '#ArcCALDTEMP:48@HE1' 1.0200000000000001e-10 '#ArcCALDTEMP:49@NE1' '#ArcCALDTEMP:49@HE1' 1.0200000000000001e-10 '#ArcCALDTEMP:59@NE1' '#ArcCALDTEMP:59@HE1' 1.0200000000000001e-10 '#ArcCALDTEMP:98@NE1' '#ArcCALDTEMP:98@HE1' 1.0200000000000001e-10
relax> interatom.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:3@N' and '#ArcCALDTEMP:3@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:4@N' and '#ArcCALDTEMP:4@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:5@N' and '#ArcCALDTEMP:5@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:6@N' and '#ArcCALDTEMP:6@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:7@N' and '#ArcCALDTEMP:7@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:8@N' and '#ArcCALDTEMP:8@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:9@N' and '#ArcCALDTEMP:9@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:10@N' and '#ArcCALDTEMP:10@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:11@N' and '#ArcCALDTEMP:11@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:13@N' and '#ArcCALDTEMP:13@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:14@N' and '#ArcCALDTEMP:14@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:15@N' and '#ArcCALDTEMP:15@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:16@N' and '#ArcCALDTEMP:16@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:17@N' and '#ArcCALDTEMP:17@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:18@N' and '#ArcCALDTEMP:18@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:19@N' and '#ArcCALDTEMP:19@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:20@N' and '#ArcCALDTEMP:20@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:21@N' and '#ArcCALDTEMP:21@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:22@N' and '#ArcCALDTEMP:22@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:23@N' and '#ArcCALDTEMP:23@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:24@N' and '#ArcCALDTEMP:24@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:25@N' and '#ArcCALDTEMP:25@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:26@N' and '#ArcCALDTEMP:26@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:27@N' and '#ArcCALDTEMP:27@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:28@N' and '#ArcCALDTEMP:28@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:29@N' and '#ArcCALDTEMP:29@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:30@N' and '#ArcCALDTEMP:30@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:31@N' and '#ArcCALDTEMP:31@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:32@N' and '#ArcCALDTEMP:32@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:33@N' and '#ArcCALDTEMP:33@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:34@N' and '#ArcCALDTEMP:34@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:35@N' and '#ArcCALDTEMP:35@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:36@N' and '#ArcCALDTEMP:36@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:37@N' and '#ArcCALDTEMP:37@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:38@N' and '#ArcCALDTEMP:38@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:39@N' and '#ArcCALDTEMP:39@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:40@N' and '#ArcCALDTEMP:40@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:41@N' and '#ArcCALDTEMP:41@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:42@N' and '#ArcCALDTEMP:42@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:43@N' and '#ArcCALDTEMP:43@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:45@N' and '#ArcCALDTEMP:45@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:46@N' and '#ArcCALDTEMP:46@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:47@N' and '#ArcCALDTEMP:47@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:48@N' and '#ArcCALDTEMP:48@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:49@N' and '#ArcCALDTEMP:49@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:50@N' and '#ArcCALDTEMP:50@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:51@N' and '#ArcCALDTEMP:51@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:52@N' and '#ArcCALDTEMP:52@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:53@N' and '#ArcCALDTEMP:53@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:54@N' and '#ArcCALDTEMP:54@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:55@N' and '#ArcCALDTEMP:55@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:56@N' and '#ArcCALDTEMP:56@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:57@N' and '#ArcCALDTEMP:57@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:58@N' and '#ArcCALDTEMP:58@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:59@N' and '#ArcCALDTEMP:59@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:60@N' and '#ArcCALDTEMP:60@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:61@N' and '#ArcCALDTEMP:61@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:62@N' and '#ArcCALDTEMP:62@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:63@N' and '#ArcCALDTEMP:63@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:64@N' and '#ArcCALDTEMP:64@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:65@N' and '#ArcCALDTEMP:65@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:66@N' and '#ArcCALDTEMP:66@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:67@N' and '#ArcCALDTEMP:67@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:68@N' and '#ArcCALDTEMP:68@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:69@N' and '#ArcCALDTEMP:69@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:70@N' and '#ArcCALDTEMP:70@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:71@N' and '#ArcCALDTEMP:71@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:72@N' and '#ArcCALDTEMP:72@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:73@N' and '#ArcCALDTEMP:73@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:74@N' and '#ArcCALDTEMP:74@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:75@N' and '#ArcCALDTEMP:75@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:76@N' and '#ArcCALDTEMP:76@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:77@N' and '#ArcCALDTEMP:77@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:78@N' and '#ArcCALDTEMP:78@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:79@N' and '#ArcCALDTEMP:79@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:80@N' and '#ArcCALDTEMP:80@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:81@N' and '#ArcCALDTEMP:81@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:82@N' and '#ArcCALDTEMP:82@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:83@N' and '#ArcCALDTEMP:83@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:84@N' and '#ArcCALDTEMP:84@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:85@N' and '#ArcCALDTEMP:85@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:87@N' and '#ArcCALDTEMP:87@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:88@N' and '#ArcCALDTEMP:88@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:89@N' and '#ArcCALDTEMP:89@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:90@N' and '#ArcCALDTEMP:90@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:91@N' and '#ArcCALDTEMP:91@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:93@N' and '#ArcCALDTEMP:93@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:94@N' and '#ArcCALDTEMP:94@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:95@N' and '#ArcCALDTEMP:95@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:96@N' and '#ArcCALDTEMP:96@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:97@N' and '#ArcCALDTEMP:97@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:98@N' and '#ArcCALDTEMP:98@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:99@N' and '#ArcCALDTEMP:99@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:100@N' and '#ArcCALDTEMP:100@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:101@N' and '#ArcCALDTEMP:101@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:102@N' and '#ArcCALDTEMP:102@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:103@N' and '#ArcCALDTEMP:103@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:104@N' and '#ArcCALDTEMP:104@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:105@N' and '#ArcCALDTEMP:105@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:106@N' and '#ArcCALDTEMP:106@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:107@N' and '#ArcCALDTEMP:107@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:108@N' and '#ArcCALDTEMP:108@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:109@N' and '#ArcCALDTEMP:109@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:110@N' and '#ArcCALDTEMP:110@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:111@N' and '#ArcCALDTEMP:111@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:112@N' and '#ArcCALDTEMP:112@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:113@N' and '#ArcCALDTEMP:113@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:114@N' and '#ArcCALDTEMP:114@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:115@N' and '#ArcCALDTEMP:115@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:116@N' and '#ArcCALDTEMP:116@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:117@N' and '#ArcCALDTEMP:117@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:118@N' and '#ArcCALDTEMP:118@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:119@N' and '#ArcCALDTEMP:119@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:120@N' and '#ArcCALDTEMP:120@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:121@N' and '#ArcCALDTEMP:121@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:122@N' and '#ArcCALDTEMP:122@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:123@N' and '#ArcCALDTEMP:123@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:124@N' and '#ArcCALDTEMP:124@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:125@N' and '#ArcCALDTEMP:125@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:127@N' and '#ArcCALDTEMP:127@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:128@N' and '#ArcCALDTEMP:128@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:129@N' and '#ArcCALDTEMP:129@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:130@N' and '#ArcCALDTEMP:130@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:131@N' and '#ArcCALDTEMP:131@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:132@N' and '#ArcCALDTEMP:132@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:133@N' and '#ArcCALDTEMP:133@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:134@N' and '#ArcCALDTEMP:134@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:136@N' and '#ArcCALDTEMP:136@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:138@N' and '#ArcCALDTEMP:138@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:139@N' and '#ArcCALDTEMP:139@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:140@N' and '#ArcCALDTEMP:140@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:141@N' and '#ArcCALDTEMP:141@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:142@N' and '#ArcCALDTEMP:142@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:143@N' and '#ArcCALDTEMP:143@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:144@N' and '#ArcCALDTEMP:144@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:145@N' and '#ArcCALDTEMP:145@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:146@N' and '#ArcCALDTEMP:146@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:147@N' and '#ArcCALDTEMP:147@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:148@N' and '#ArcCALDTEMP:148@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:149@N' and '#ArcCALDTEMP:149@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:150@N' and '#ArcCALDTEMP:150@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:151@N' and '#ArcCALDTEMP:151@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:152@N' and '#ArcCALDTEMP:152@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:153@N' and '#ArcCALDTEMP:153@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:154@N' and '#ArcCALDTEMP:154@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:155@N' and '#ArcCALDTEMP:155@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:156@N' and '#ArcCALDTEMP:156@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:157@N' and '#ArcCALDTEMP:157@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:158@N' and '#ArcCALDTEMP:158@H'.Calculated 1 N-H unit vector between the spins '#ArcCALDTEMP:159@N' and '#ArcCALDTEMP:159@H'.Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALDTEMP:33@NE1' and '#ArcCALDTEMP:33@HE1'.Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALDTEMP:48@NE1' and '#ArcCALDTEMP:48@HE1'.Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALDTEMP:49@NE1' and '#ArcCALDTEMP:49@HE1'.Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALDTEMP:59@NE1' and '#ArcCALDTEMP:59@HE1'.Calculated 1 NE1-HE1 unit vector between the spins '#ArcCALDTEMP:98@NE1' and '#ArcCALDTEMP:98@HE1'.
relax> value.set(val=-0.00017199999999999998, param='csa', index=0, spin_id='@N*', error=False, force=True)
Tlinnet
Trusted, Bureaucrats
1,382

edits

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