#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PRO PRO 'PROLINE                             ' L-peptide 14 7 . 2009-08-12 2012-12-06
;
Copy of CCP4 Monomer Library entry with added rotamer_info.
tor periodicities changed from 3 to 6 to simultaneously accommodate
endo and exo. chi1 and chi2 esd increased to account for deviation
from ideal.
Added neutron distances
;
#
data_comp_PRO
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
 PRO           N      N    N        -0.048
 PRO           CA     C    CH1       0.038
 PRO           HA     H    HCH1      0.048
 PRO           CB     C    CH2      -0.076
 PRO           HB1    H    HCH2      0.038
 PRO           HB2    H    HCH2      0.038
 PRO           CG     C    CH2      -0.076
 PRO           HG1    H    HCH2      0.038
 PRO           HG2    H    HCH2      0.038
 PRO           CD     C    CH2      -0.030
 PRO           HD1    H    HCH2      0.047
 PRO           HD2    H    HCH2      0.047
 PRO           C      C    C         0.323
 PRO           O      O    O        -0.425
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 PRO      N      n/a    CA     START
 PRO      CA     N      C      .
 PRO      HA     CA     .      .
 PRO      CB     CA     CG     .
 PRO      HB1    CB     .      .
 PRO      HB2    CB     .      .
 PRO      CG     CB     CD     .
 PRO      HG1    CG     .      .
 PRO      HG2    CG     .      .
 PRO      CD     CG     HD2    .
 PRO      HD1    CD     .      .
 PRO      HD2    CD     .      .
 PRO      C      CA     .      END
 PRO      O      C      .      .
 PRO      CD     N      .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 PRO      N      CA        coval       1.466    0.015    1.466
 PRO      CA     HA        coval       0.970    0.020    1.090
 PRO      CA     CB        coval       1.530    0.020    1.530
 PRO      CB     HB1       coval       0.970    0.020    1.090
 PRO      CB     HB2       coval       0.970    0.020    1.090
 PRO      CB     CG        coval       1.492    0.050    1.492
 PRO      CG     HG1       coval       0.970    0.020    1.090
 PRO      CG     HG2       coval       0.970    0.020    1.090
 PRO      CG     CD        coval       1.503    0.034    1.503
 PRO      CD     HD1       coval       0.970    0.020    1.090
 PRO      CD     HD2       coval       0.970    0.020    1.090
 PRO      CD     N         coval       1.473    0.014    1.473
 PRO      CA     C         coval       1.525    0.021    1.525
 PRO      C      O         coval       1.231    0.020    1.231
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PRO      CA     N      CD      112.000    1.400
 PRO      HA     CA     CB      109.000    3.000
 PRO      CB     CA     C       110.100    1.900
 PRO      HA     CA     C       109.000    3.000
 PRO      N      CA     HA      110.000    3.000
 PRO      N      CA     CB      103.000    1.100
 PRO      HB1    CB     HB2     110.000    3.000
 PRO      HB2    CB     CG      110.000    3.000
 PRO      HB1    CB     CG      110.000    3.000
 PRO      CA     CB     HB1     109.000    3.000
 PRO      CA     CB     HB2     109.000    3.000
 PRO      CA     CB     CG      104.500    1.900
 PRO      HG1    CG     HG2     110.000    3.000
 PRO      HG2    CG     CD      110.000    3.000
 PRO      HG1    CG     CD      110.000    3.000
 PRO      CB     CG     HG1     109.000    3.000
 PRO      CB     CG     HG2     109.000    3.000
 PRO      CB     CG     CD      106.100    3.200
 PRO      HD1    CD     HD2     110.000    3.000
 PRO      CG     CD     HD1     109.000    3.000
 PRO      CG     CD     HD2     109.000    3.000
 PRO      N      CD     CG      103.200    1.500
 PRO      N      CD     HD1     109.000    3.000
 PRO      N      CD     HD2     109.000    3.000
 PRO      N      CA     C       112.100    2.500
 PRO      CA     C      O       119.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.alt_value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PRO      chi1     N      CA     CB     CG       -30.000   30   20.000   1
 PRO      chi2     CA     CB     CG     CD        38.000  -38   20.000   1
 PRO      chi3     CB     CG     CD     N        -30.000   30   15.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PRO      chir_01  CA     N      CB     C         negativ
loop_
_chem_comp_rotamer_info.comp_id
_chem_comp_rotamer_info.phil_str
 PRO
;
tor_ids = chi1 chi2 hh3
tor_atom_ids = chi1 N CA CB CG
tor_atom_ids = chi2 CA CB CG CD
tor_atom_ids = hh3 CB CG CD HD1
tree_generation_without_bond = CD N
rotamer {
 id = Cg_exo
 frequency = 0.5057
 angles = -24.6 35.6 86.0
}
rotamer {
 id = Cg_endo
 frequency = 0.4910
 angles = 26.9 -34.5 149.0
}
;
