#rosetta residue topology file
#protonated HIS by Krishna
#partial charges from CHARMM27
NAME HIS_P
VARIANT PROTONATED
IO_STRING HIP H
TYPE POLYMER #residue type
AA HIS
ROTAMER_AA HIS
ATOM  N   Nbb  NH1  -0.47
ATOM  CA  CAbb CT1  0.07
ATOM  C   CObb C    0.51
ATOM  O   OCbb O    -0.51
ATOM  CB  CH2  CT2  -0.05
ATOM  CG  aroC CPH1 0.19
ATOM  ND1 Ntrp NR1  -0.51
ATOM  CD2 aroC CPH1 0.19
ATOM  CE1 aroC CPH2 0.32
ATOM  NE2 Ntrp NR1  -0.51
ATOM  H   HNbb H    0.31
ATOM  HE2 Hpol H    0.44
ATOM  HA  Hapo HB   0.09
ATOM 1HB  Hapo HA   0.09
ATOM 2HB  Hapo HA   0.09
ATOM  HE1 Hapo HR1  0.18
ATOM  HD2 Hapo HR3  0.13
ATOM  HD1 Hpol H    0.44
LOWER_CONNECT N
UPPER_CONNECT C
BOND  N    CA 
BOND  N    H  
BOND  CA   C  
BOND  CA   CB 
BOND  CA   HA 
BOND  C    O  
BOND  CB   CG 
BOND  CB  1HB 
BOND  CB  2HB 
BOND  CG   ND1
BOND  CG   CD2
BOND  ND1  CE1
BOND  CD2  NE2
BOND  CD2  HD2
BOND  CE1  NE2
BOND  CE1  HE1
BOND  NE2  HE2
BOND  ND1  HD1
CHI 1  N    CA   CB   CG 
CHI 2  CA   CB   CG   ND1
PROPERTIES PROTEIN POLAR CHARGED L_AA
NBR_ATOM CB
# APL CB to sidechain heavy atom disance -- max observed on residue 74 of ubiquitin
NBR_RADIUS 3.6718
FIRST_SIDECHAIN_ATOM CB
ACT_COORD_ATOMS ND1 CD2 END
ICOOR_INTERNAL    N      0.000000    0.000000    0.000000   N     CA    C  
ICOOR_INTERNAL    CA     0.000000  180.000000    1.458002   N     CA    C  
ICOOR_INTERNAL    C      0.000000   68.800018    1.523258   CA    N     C  
ICOOR_INTERNAL  UPPER  150.000015   63.800034    1.328685   C     CA    N  
ICOOR_INTERNAL    O    180.000000   59.199982    1.231016   C     CA  UPPER
ICOOR_INTERNAL    CB  -122.562859   69.310982    1.532116   CA    N     C  
ICOOR_INTERNAL    CG    -0.000081   66.309441    1.497164   CB    CA    N  
ICOOR_INTERNAL    ND1    0.000008   57.369984    1.379165   CG    CB    CA 
ICOOR_INTERNAL    CE1  179.999619   70.714851    1.321925   ND1   CG    CB 
ICOOR_INTERNAL    NE2    0.043487   71.617294    1.320378   CE1   ND1   CG 
ICOOR_INTERNAL    CD2   -0.028256   70.994614    1.373210   NE2   CE1   ND1
ICOOR_INTERNAL    HD2  179.968872   59.949116    1.090336   CD2   NE2   CE1
ICOOR_INTERNAL    HE2 -179.986603   54.020027    1.010082   NE2   CE1   CD2
ICOOR_INTERNAL    HE1 -179.977402   59.391521    1.089785   CE1   ND1   NE2
ICOOR_INTERNAL   1HB   119.565331   69.811600    1.090580   CB    CA    CG 
ICOOR_INTERNAL   2HB   120.821625   69.863831    1.089658   CB    CA   1HB 
ICOOR_INTERNAL    HA  -119.903381   70.361130    1.089618   CA    N     CB 
ICOOR_INTERNAL  LOWER -149.999969   58.300014    1.328685   N     CA    C  
ICOOR_INTERNAL    H    179.999985   60.850006    1.010000   N     CA  LOWER
ICOOR_INTERNAL    HD1 -174.670059   53.757050    1.000244   ND1   CG    CE1  #co-ordinates from HIS_D