Atom and residue name standards


Written by: Piotr Klukowski
Published: July 29, 2024, 10:03 a.m.




The original text of this article can be found in CYANA documentation

The residue library input file declares the atom types, the nomenclature, the dihedral angle definitions, the covalent connectivities and the standard geometry. The standard library, “cyana.lib”, uses the standard geometry of the ECEPP/2 force field (Momany et al., 1975; Némethy et al., 1983) for all amino acid residue types. The covalent geometry of the nucleotides is based on the AMBER force field (Cornell et al., 1995). For reasons of compatibility with other programs, the residue library used for CYANA contains more information than is actually read by the program; the following description treats only data that is relevant for CYANA. First of all, the present version of CYANA does not allow for special endgroups at the N- or C-terminus of the polypeptide chain. Therefore only the entries marked with the keywords ATOMTYPES or RESIDUE are considered.

The atom types entry starts with a header line with the Fortran format (A10,I5) containing the word ATOMTYPES and the number of atom type declarations that will follow. The following lines contain atom type declarations in the Fortran format (5X,A5,F10.2,2I5):

  • the atom type
  • the repulsive core radius that will be assigned to atoms of this type
  • a code for hydrogen bond capabilities (1 for hydrogen atoms that can form hydrogen bonds, -1 for hydrogen bond acceptors (e.g. oxygens), and 0 for atoms that cannot be involved in hydrogen bonds)
  • the order number of the chemical element (0 for pseudo atoms, 1 for hydrogen, 6 for carbon, 7 for nitrogen etc.)

The atom types entry must precede the residue entries.

A residue entry starts with a header line with the Fortran format (A10,A5,4I5) and containing

  • the word RESIDUE
  • the residue name
  • the number of rotatable dihedral angle declarations that will follow
  • the number of atom declarations that will follow
  • the numbers of the first atom in the list of atom declarations that belongs to the residue (not to the preceding residue in the polypeptide chain)
  • the numbers of the last atom in the list of atom declarations that belongs to the residue (not to the following residue in the polypeptide chain)

The next lines contain dihedral angle declarations in the format (5X,A5,20X,5I5):

  • the dihedral angle name
  • the numbers of the four atoms that define the dihedral angle
  • the number of the last atom that will be affected by a rotation of the dihedral angle (for backbone dihedral angles this number is set to 0).

Atom numbers correspond to the running numbers in the first column of the atom declarations. The atom declarations must be ordered such that the set of atoms affected by a change of a dihedral angle consists of all atoms following the third atom in the dihedral angle definition up to the last atom (or the C-terminus for backbone dihedral angles) that is affected.

Finally, there are lines containing atom declarations: the format is (5X,2A5,15X,3F10.4,5I5), the data are

  • the atom name
  • the atom type (used to set the repulsive core radii)
  • the x-, y- and z-coordinates in for an arbitrary conformation
  • four atom numbers indicating covalent connectivities (if there are less than four connectivities, the corresponding numbers are set to 0)
  • the atom number of the corresponding pseudo atom (or 0 if there is no corresponding pseudo atom)

The nomenclature of atoms in amino acid residues follows the IUPAC recommendations (Markley et al, 1998). In addition to real atoms the residue library may contain pseudo atoms identified by the atom type PSEUD that are used in CYANA as dimensionless reference points for distance constraints.

To avoid nomenclature confusion all atom types and residue entries of the standard residue library file are listed in the following:


ATOMTYPES    20      0.10
   1 PSEUD    -10.00    0    0    0.0000
   2 H_ALI      1.00    0    1    1.0080
   3 H_AMI      0.95    1    1    1.0080
   4 H_ARO      1.00    0    1    1.0080
   5 H_SUL      1.00    1    1    1.0080
   6 H_OXY      1.00    1    1    1.0080
   7 C_ALI      1.60    0    6   12.0100
   8 C_BYL      1.50    0    6   12.0100
   9 C_ARO      1.60    0    6   12.0100
  10 C_VIN      1.60    0    6   12.0100
  11 N_AMI      1.45    0    7   14.0100
  12 N_AMO      1.50   -1    7   14.0100
  13 O_BYL      1.30   -1    8   16.0000
  14 O_HYD      1.30   -1    8   16.0000
  15 O_EST      1.30   -1    8   16.0000
  16 S_OXY      1.80    0   16   32.0600
  17 S_RED      1.80    0   16   32.0600
  18 P_ALI      1.80    0   15   30.9700
  19 METAL      1.80    0   50   60.0000
  20 DUMMY    -10.00    0  999    1.0000


RESIDUE   ALA      4   14    3   13
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   12    0
   3 CHI1     0    0    0.0000    3    5    8    9   11
   4 PSI      0    0    0.0000    3    5   12   14    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6700    0.0000   -1.0322    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3290    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8069   -0.0007    0.8553    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0929   -0.0011   -1.2414    3    6    8   12    0
   6 HA   H_ALI    0    0.0000    2.7479   -0.8605   -1.2295    5    0    0    0    0
   7 QB   PSEUD    0    0.0000    0.9385   -0.1668   -2.7179    0    0    0    0    0
   8 CB   C_ALI    0    0.0000    1.1594   -0.1351   -2.4354    5    9   10   11    0
   9 HB1  H_ALI    0    0.0000    0.1776    0.2261   -2.1671    8    0    0    0    7
  10 HB2  H_ALI    0    0.0000    1.5440    0.4465   -3.2601    8    0    0    0    7
  11 HB3  H_ALI    0    0.0000    1.0940   -1.1731   -2.7265    8    0    0    0    7
  12 C    C_BYL    0    0.0000    2.9378    1.2621   -1.3672    5   13   14    0    0
  13 O    O_BYL    0    0.0000    2.4397    2.3166   -1.7634   12    0    0    0    0
  14 N    N_AMI    0    0.0000    4.2169    1.1488   -1.0273   12    0    0    0    0

RESIDUE   ARG      7   32    3   31
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   30    0
   3 CHI1     0    0    0.0000    3    5    7   11   29
   4 CHI2     0    0    0.0000    5    7   11   15   29
   5 CHI3     0    0    0.0000    7   11   15   19   29
   6 CHI4     0    0    0.0000   11   15   19   21   29
   7 PSI      0    0    0.0000    3    5   30   32    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6705    0.0000   -1.0325    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3290    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8074    0.0009    0.8554    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0930   -0.0001   -1.2417    3    6    7   30    0
   6 HA   H_ALI    0    0.0000    1.9868    0.9732   -1.6968    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    3.5736   -0.2561   -0.9544    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    4.1586    0.5255   -1.4166    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    3.7305   -0.2285    0.1133    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    3.9446    0.1485   -0.6517    0    0    0    0    0
  11 CG   C_ALI    0    0.0000    4.0725   -1.5942   -1.4748    7   12   13   15    0
  12 HG2  H_ALI    0    0.0000    3.4147   -1.9318   -2.2621   11    0    0    0   14
  13 HG3  H_ALI    0    0.0000    5.0708   -1.4678   -1.8664   11    0    0    0   14
  14 QG   PSEUD    0    0.0000    4.2428   -1.6998   -2.0643    0    0    0    0    0
  15 CD   C_ALI    0    0.0000    4.1012   -2.6440   -0.3750   11   16   17   19    0
  16 HD2  H_ALI    0    0.0000    4.9714   -3.2680   -0.5139   15    0    0    0   18
  17 HD3  H_ALI    0    0.0000    4.1659   -2.1438    0.5797   15    0    0    0   18
  18 QD   PSEUD    0    0.0000    4.5686   -2.7059    0.0329    0    0    0    0    0
  19 NE   N_AMI    0    0.0000    2.9076   -3.4854   -0.3902   15   20   21    0    0
  20 HE   H_AMI    0    0.0000    2.8785   -4.2202   -1.0373   19    0    0    0    0
  21 CZ   C_VIN    0    0.0000    1.8714   -3.3057    0.4213   19   22   26    0    0
  22 NH1  N_AMO    0    0.0000    1.8823   -2.3195    1.3074   21   23   24    0    0
  23 HH11 H_AMI    0    0.0000    2.6719   -1.7089    1.3649   22    0    0    0   25
  24 HH12 H_AMI    0    0.0000    1.1002   -2.1856    1.9165   22    0    0    0   25
  25 QH1  PSEUD    0    0.0000    1.8861   -1.9472    1.6407    0    0    0    0    0
  26 NH2  N_AMO    0    0.0000    0.8211   -4.1132    0.3470   21   27   28    0    0
  27 HH21 H_AMI    0    0.0000    0.8092   -4.8576   -0.3199   26    0    0    0   29
  28 HH22 H_AMI    0    0.0000    0.0420   -3.9773    0.9581   26    0    0    0   29
  29 QH2  PSEUD    0    0.0000    0.4256   -4.4174    0.3191    0    0    0    0    0
  30 C    C_BYL    0    0.0000    1.5613   -1.0554   -2.2071    5   31   32    0    0
  31 O    O_BYL    0    0.0000    0.3828   -1.0475   -2.5630   30    0    0    0    0
  32 N    N_AMI    0    0.0000    2.4383   -1.9612   -2.6270   30    0    0    0    0

RESIDUE   ASN      5   19    3   18
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   17    0
   3 CHI1     0    0    0.0000    3    5    7   11   16
   4 CHI2     0    0    0.0000    5    7   11   12   16
   5 PSI      0    0    0.0000    3    5   17   19    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6697    0.0000   -1.0319    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3291    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8075    0.0012    0.8553    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0934   -0.0012   -1.2421    3    6    7   17    0
   6 HA   H_ALI    0    0.0000    3.1247    0.2028   -0.9967    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    2.0044   -1.3706   -1.9187    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    2.5478   -2.0934   -1.3275    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    0.9686   -1.6684   -1.9812    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    1.7582   -1.8809   -1.6543    0    0    0    0    0
  11 CG   C_BYL    0    0.0000    2.5875   -1.3628   -3.3186    7   12   13    0    0
  12 OD1  O_BYL    0    0.0000    3.3707   -2.2405   -3.6817   11    0    0    0    0
  13 ND2  N_AMI    0    0.0000    2.2072   -0.3683   -4.1122   11   14   15    0    0
  14 HD21 H_AMI    0    0.0000    1.5805    0.2955   -3.7553   13    0    0    0   16
  15 HD22 H_AMI    0    0.0000    2.5684   -0.3393   -5.0227   13    0    0    0   16
  16 QD2  PSEUD    0    0.0000    2.0745   -0.0219   -4.3890    0    0    0    0    0
  17 C    C_BYL    0    0.0000    1.5897    1.0814   -2.1918    5   18   19    0    0
  18 O    O_BYL    0    0.0000    0.3881    1.2025   -2.4288   17    0    0    0    0
  19 N    N_AMI    0    0.0000    2.5174    1.8651   -2.7325   17    0    0    0    0

RESIDUE   ASP      5   16    3   15
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   14    0
   3 CHI1     0    0    0.0000    3    5    7   11   13
   4 CHI2     0    0    0.0000    5    7   11   12   13
   5 PSI      0    0    0.0000    3    5   14   16    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6704    0.0000   -1.0326    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3284    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8064   -0.0001    0.8559    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0930   -0.0010   -1.2418    3    6    7   14    0
   6 HA   H_ALI    0    0.0000    2.9760   -0.6024   -1.0871    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.2668   -0.6134   -2.3739    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    0.3177   -0.9460   -1.9791    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    1.0940    0.1370   -3.1312    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    0.7059   -0.4045   -2.5552    0    0    0    0    0
  11 CG   C_BYL    0    0.0000    1.9582   -1.7979   -3.0199    7   12   13    0    0
  12 OD1  O_BYL    0    0.0000    1.6050   -2.1373   -4.1689   11    0    0    0    0
  13 OD2  O_BYL    0    0.0000    2.8531   -2.3850   -2.3769   11    0    0    0    0
  14 C    C_BYL    0    0.0000    2.5224    1.4140   -1.6167    5   15   16    0    0
  15 O    O_BYL    0    0.0000    3.0934    1.6374   -2.6851   14    0    0    0    0
  16 N    N_AMI    0    0.0000    2.2432    2.3653   -0.7323   14    0    0    0    0

RESIDUE   CYS      5   15    3   14
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   13    0
   3 CHI1     0    0    0.0000    3    5    7   11   12
   4 CHI2     0    0    0.0000    5    7   11   12   12
   5 PSI      0    0    0.0000    3    5   13   15    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6710    0.0000   -1.0328    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3283    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8070    0.0006    0.8552    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0929   -0.0001   -1.2422    3    6    7   13    0
   6 HA   H_ALI    0    0.0000    1.3915    0.0279   -2.0621    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    2.9911    1.2357   -1.3126    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    3.3981    1.3194   -2.3096    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    2.4001    2.1135   -1.0976    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    2.8991    1.7165   -1.7036    0    0    0    0    0
  11 SG   S_RED    0    0.0000    4.3791    1.2064   -0.1542    7   12    0    0    0
  12 HG   H_SUL    0    0.0000    3.9015    1.4266    1.0612   11    0    0    0    0
  13 C    C_BYL    0    0.0000    2.9371   -1.2648   -1.3609    5   14   15    0    0
  14 O    O_BYL    0    0.0000    3.2766   -1.6950   -2.4626   13    0    0    0    0
  15 N    N_AMI    0    0.0000    3.2739   -1.8549   -0.2180   13    0    0    0    0

RESIDUE   CYSD     6   16    3   15 CYS
   1 OMEGA    0    0    0.0000 -O   -C    N    H
   2 PHI      0    0    0.0000 -C    N    CA   C
   3 CHI1     0    0    0.0000  N    CA   CB   SG   DCB
   4 CHI2     0    0    0.0000  CA   CB   SG   DSG  DCB
   5 CHI3     0    0    0.0000  CB   SG   DSG  DCB  DCB
   6 PSI      0    0    0.0000  N    CA   C   +N
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000 -O    N
   2 O    O_BYL    0    0.0000   -0.6698    0.0000   -1.0333 -C
   3 N    N_AMI    0    0.0000    1.3288    0.0000    0.0000 -C    H    CA
   4 H    H_AMI    0    0.0000    1.8073    0.0005    0.8563  N
   5 CA   C_ALI    0    0.0000    2.0940   -0.0003   -1.2409  N    HA   CB   C
   6 HA   H_ALI    0    0.0000    3.1017    0.3095   -1.0096  CA
   7 CB   C_ALI    0    0.0000    2.1310   -1.4070   -1.8414  CA   HB2  HB3  SG
   8 HB2  H_ALI    0    0.0000    2.8023   -1.4111   -2.6879  CB   -    -    -    QB
   9 HB3  H_ALI    0    0.0000    2.4954   -2.0987   -1.0964  CB   -    -    -    QB
  10 QB   PSEUD    0    0.0000    2.6488   -1.7549   -1.8921
  11 SG   S_OXY    0    0.0000    0.5122   -2.0125   -2.4171  CB
  12 DSG  DUMMY    0    0.0000   -0.8310   -1.0833   -1.2065
  13 DCB  DUMMY    0    0.0000    0.1912   -0.0685   -0.0972
  14 C    C_BYL    0    0.0000    1.4977    0.9790   -2.2479  CA   O   +N
  15 O    O_BYL    0    0.0000    2.2054    1.5144   -3.1012  C
  16 N    N_AMI    0    0.0000    0.1934    1.2075   -2.1412  C

RESIDUE   CYSS     4   14    3   13 CYS
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   12    0
   3 CHI1     0    0    0.0000    3    5    7   11   11
   4 PSI      0    0    0.0000    3    5   12   14    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6698    0.0000   -1.0333    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3288    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8073    0.0005    0.8563    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0940   -0.0003   -1.2409    3    6    7   12    0
   6 HA   H_ALI    0    0.0000    3.1017    0.3095   -1.0096    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    2.1310   -1.4070   -1.8414    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    2.8023   -1.4111   -2.6879    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    2.4954   -2.0987   -1.0964    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    2.6488   -1.7549   -1.8921    0    0    0    0    0
  11 SG   S_OXY    0    0.0000    0.5122   -2.0125   -2.4171    7    0    0    0    0
  12 C    C_BYL    0    0.0000    1.4977    0.9790   -2.2479    5   13   14    0    0
  13 O    O_BYL    0    0.0000    2.2054    1.5144   -3.1012   12    0    0    0    0
  14 N    N_AMI    0    0.0000    0.1934    1.2075   -2.1412   12    0    0    0    0

RESIDUE   GLN      6   23    3   22
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   21    0
   3 CHI1     0    0    0.0000    3    5    7   11   20
   4 CHI2     0    0    0.0000    5    7   11   15   20
   5 CHI3     0    0    0.0000    7   11   15   16   20
   6 PSI      0    0    0.0000    3    5   21   23    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6710    0.0000   -1.0316    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3291    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8071    0.0000    0.8548    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0925    0.0007   -1.2423    3    6    7   21    0
   6 HA   H_ALI    0    0.0000    2.7883    0.8250   -1.2031    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    2.8764   -1.3051   -1.3846    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    2.8838   -1.8124   -0.4315    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    2.3813   -1.9307   -2.1126    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    2.6326   -1.8716   -1.2721    0    0    0    0    0
  11 CG   C_ALI    0    0.0000    4.3161   -1.1050   -1.8297    7   12   13   15    0
  12 HG2  H_ALI    0    0.0000    4.5010   -0.0470   -1.9425   11    0    0    0   14
  13 HG3  H_ALI    0    0.0000    4.9725   -1.5051   -1.0711   11    0    0    0   14
  14 QG   PSEUD    0    0.0000    4.7368   -0.7761   -1.5068    0    0    0    0    0
  15 CD   C_BYL    0    0.0000    4.6207   -1.7918   -3.1464   11   16   17    0    0
  16 OE1  O_BYL    0    0.0000    4.8139   -3.0069   -3.1959   15    0    0    0    0
  17 NE2  N_AMI    0    0.0000    4.6651   -1.0156   -4.2229   15   18   19    0    0
  18 HE21 H_AMI    0    0.0000    4.5022   -0.0555   -4.1077   17    0    0    0   20
  19 HE22 H_AMI    0    0.0000    4.8607   -1.4329   -5.0867   17    0    0    0   20
  20 QE2  PSEUD    0    0.0000    4.6814   -0.7442   -4.5972    0    0    0    0    0
  21 C    C_BYL    0    0.0000    1.1744    0.1901   -2.4453    5   22   23    0    0
  22 O    O_BYL    0    0.0000    1.6261    0.5456   -3.5345   21    0    0    0    0
  23 N    N_AMI    0    0.0000   -0.1168   -0.0499   -2.2416   21    0    0    0    0

RESIDUE   GLU      6   20    3   19
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   18    0
   3 CHI1     0    0    0.0000    3    5    7   11   17
   4 CHI2     0    0    0.0000    5    7   11   15   17
   5 CHI3     0    0    0.0000    7   11   15   16   17
   6 PSI      0    0    0.0000    3    5   18   20    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6707    0.0000   -1.0316    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3294    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8078    0.0014    0.8552    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0926   -0.0012   -1.2425    3    6    7   18    0
   6 HA   H_ALI    0    0.0000    1.9709   -0.9687   -1.7055    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.5634    1.0747   -2.1931    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    0.7663    0.6527   -2.7873    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    1.1693    1.8923   -1.6077    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    0.9678    1.2725   -2.1975    0    0    0    0    0
  11 CG   C_ALI    0    0.0000    2.6199    1.6283   -3.1344    7   12   13   15    0
  12 HG2  H_ALI    0    0.0000    3.0850    0.8058   -3.6568   11    0    0    0   14
  13 HG3  H_ALI    0    0.0000    2.1407    2.2818   -3.8485   11    0    0    0   14
  14 QG   PSEUD    0    0.0000    2.6128    1.5438   -3.7527    0    0    0    0    0
  15 CD   C_BYL    0    0.0000    3.6966    2.4105   -2.4076   11   16   17    0    0
  16 OE1  O_BYL    0    0.0000    4.8838    2.0445   -2.5361   15    0    0    0    0
  17 OE2  O_BYL    0    0.0000    3.3526    3.3877   -1.7106   15    0    0    0    0
  18 C    C_BYL    0    0.0000    3.5761    0.2304   -0.9700    5   19   20    0    0
  19 O    O_BYL    0    0.0000    4.0638    1.3570   -1.0535   18    0    0    0    0
  20 N    N_AMI    0    0.0000    4.2861   -0.8437   -0.6437   18    0    0    0    0

RESIDUE   GLY      3   11    3   10
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5    9    0
   3 PSI      0    0    0.0000    3    5    9   11    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6692    0.0000   -1.0323    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3297    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8108   -0.0006    0.8540    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0715    0.0010   -1.2473    3    6    7    9    0
   6 HA2  H_ALI    0    0.0000    3.0936    0.2846   -1.0454    5    0    0    0    8
   7 HA3  H_ALI    0    0.0000    2.0603   -0.9971   -1.6602    5    0    0    0    8
   8 QA   PSEUD    0    0.0000    2.5770   -0.3562   -1.3528    0    0    0    0    0
   9 C    C_BYL    0    0.0000    1.4887    0.9585   -2.2677    5   10   11    0    0
  10 O    O_BYL    0    0.0000    0.8547    1.9500   -1.9070    9    0    0    0    0
  11 N    N_AMI    0    0.0000    1.7048    0.6630   -3.5448    9    0    0    0    0

RESIDUE   HIS      5   21    3   20
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   19    0
   3 CHI1     0    0    0.0000    3    5    7   11   18
   4 CHI2     0    0    0.0000    5    7   11   12   18
   5 PSI      0    0    0.0000    3    5   19   21    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6701    0.0000   -1.0332    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3293    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8070    0.0003    0.8554    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0938   -0.0011   -1.2422    3    6    7   19    0
   6 HA   H_ALI    0    0.0000    2.9131   -0.6943   -1.1267    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.2148   -0.4593   -2.4063    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    0.8160   -1.4381   -2.1840    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    0.3982    0.2377   -2.5286    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    0.6071   -0.6002   -2.3563    0    0    0    0    0
  11 CG   C_VIN    0    0.0000    1.9458   -0.5466   -3.7106    7   12   13    0    0
  12 ND1  N_AMO    0    0.0000    2.0267    0.5042   -4.5998   11   14   15    0    0
  13 CD2  C_ARO    0    0.0000    2.6332   -1.5677   -4.2736   11   16   17    0    0
  14 HD1  H_AMI    0    0.0000    1.6262    1.3897   -4.4771   12    0    0    0    0
  15 CE1  C_ARO    0    0.0000    2.7307    0.1327   -5.6541   12   16   18    0    0
  16 NE2  N_AMO    0    0.0000    3.1109   -1.1203   -5.4808   13   15    0    0    0
  17 HD2  H_ARO    0    0.0000    2.7791   -2.5526   -3.8523   13    0    0    0    0
  18 HE1  H_ARO    0    0.0000    2.9577    0.7481   -6.5117   15    0    0    0    0
  19 C    C_BYL    0    0.0000    2.6608    1.3853   -1.5324    5   20   21    0    0
  20 O    O_BYL    0    0.0000    2.0136    2.2074   -2.1819   19    0    0    0    0
  21 N    N_AMI    0    0.0000    3.8715    1.6376   -1.0466   19    0    0    0    0

RESIDUE   ILE      7   25    3   24
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   23    0
   3 CHI1     0    0    0.0000    3    5    7   14   22
   4 CHI22    0    0    0.0000    5    7   10   11   13
   5 CHI21    0    0    0.0000    5    7   14   19   22
   6 CHI31    0    0    0.0000    7   14   19   20   22
   7 PSI      0    0    0.0000    3    5   23   25    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6710    0.0000   -1.0325    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3287    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8068    0.0005    0.8551    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0921   -0.0019   -1.2417    3    6    7   23    0
   6 HA   H_ALI    0    0.0000    3.1318    0.1564   -0.9936    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.9688   -1.3499   -1.9763    5    8   10   14    0
   8 HB   H_ALI    0    0.0000    1.7189   -2.1085   -1.2505    7    0    0    0    0
   9 QG2  PSEUD    0    0.0000    0.5849   -1.2782   -3.2488    0    0    0    0    0
  10 CG2  C_ALI    0    0.0000    0.8497   -1.2919   -3.0053    7   11   12   13    0
  11 HG21 H_ALI    0    0.0000    0.2175   -2.1611   -2.8990   10    0    0    0    9
  12 HG22 H_ALI    0    0.0000    0.2630   -0.3987   -2.8491   10    0    0    0    9
  13 HG23 H_ALI    0    0.0000    1.2742   -1.2747   -3.9982   10    0    0    0    9
  14 CG1  C_ALI    0    0.0000    3.2960   -1.7146   -2.6446    7   15   16   19    0
  15 HG12 H_ALI    0    0.0000    4.0841   -1.1156   -2.2165   14    0    0    0   17
  16 HG13 H_ALI    0    0.0000    3.5055   -2.7593   -2.4651   14    0    0    0   17
  17 QG1  PSEUD    0    0.0000    3.7948   -1.9375   -2.3408    0    0    0    0    0
  18 QD1  PSEUD    0    0.0000    3.3028   -1.4351   -4.4963    0    0    0    0    0
  19 CD1  C_ALI    0    0.0000    3.3015   -1.4888   -4.1403   14   20   21   22    0
  20 HD11 H_ALI    0    0.0000    4.1590   -1.9804   -4.5754   19    0    0    0   18
  21 HD12 H_ALI    0    0.0000    2.3975   -1.8953   -4.5691   19    0    0    0   18
  22 HD13 H_ALI    0    0.0000    3.3519   -0.4294   -4.3443   19    0    0    0   18
  23 C    C_BYL    0    0.0000    1.6315    1.1152   -2.1719    5   24   25    0    0
  24 O    O_BYL    0    0.0000    1.5213    2.2715   -1.7640   23    0    0    0    0
  25 N    N_AMI    0    0.0000    1.3618    0.7614   -3.4244   23    0    0    0    0

RESIDUE   LEU      7   26    3   25
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   24    0
   3 CHI1     0    0    0.0000    3    5    7   11   23
   4 CHI2     0    0    0.0000    5    7   11   15   23
   5 CHI31    0    0    0.0000    7   11   15   16   18
   6 CHI32    0    0    0.0000    7   11   19   20   22
   7 PSI      0    0    0.0000    3    5   24   26    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6702    0.0000   -1.0335    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3284    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8070    0.0001    0.8547    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0935   -0.0003   -1.2421    3    6    7   24    0
   6 HA   H_ALI    0    0.0000    2.8666   -0.7491   -1.1547    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.1872   -0.3548   -2.4223    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    0.3744    0.3548   -2.4397    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    1.7697   -0.2547   -3.3272    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    1.0720    0.0501   -2.8834    0    0    0    0    0
  11 CG   C_ALI    0    0.0000    0.5824   -1.7591   -2.4060    7   12   15   19    0
  12 HG   H_ALI    0    0.0000    0.7825   -2.2193   -1.4481   11    0    0    0    0
  13 QD1  PSEUD    0    0.0000   -1.2831   -1.6771   -2.6311    0    0    0    0   23
  14 QD2  PSEUD    0    0.0000    1.3638   -2.8292   -3.7421    0    0    0    0   23
  15 CD1  C_ALI    0    0.0000   -0.9260   -1.6928   -2.5880   11   16   17   18    0
  16 HD11 H_ALI    0    0.0000   -1.3449   -1.0012   -1.8721   15    0    0    0   13
  17 HD12 H_ALI    0    0.0000   -1.1534   -1.3567   -3.5889   15    0    0    0   13
  18 HD13 H_ALI    0    0.0000   -1.3508   -2.6734   -2.4323   15    0    0    0   13
  19 CD2  C_ALI    0    0.0000    1.2143   -2.6245   -3.4865   11   20   21   22    0
  20 HD21 H_ALI    0    0.0000    2.2772   -2.4366   -3.5224   19    0    0    0   14
  21 HD22 H_ALI    0    0.0000    1.0403   -3.6662   -3.2609   19    0    0    0   14
  22 HD23 H_ALI    0    0.0000    0.7738   -2.3849   -4.4430   19    0    0    0   14
  23 QQD  PSEUD    0    0.0000    0.0404   -2.2532   -3.1866    0    0    0    0    0
  24 C    C_BYL    0    0.0000    2.7482    1.3569   -1.4787    5   25   26    0    0
  25 O    O_BYL    0    0.0000    3.8648    1.6064   -1.0249   24    0    0    0    0
  26 N    N_AMI    0    0.0000    2.0448    2.2313   -2.1903   24    0    0    0    0

RESIDUE   LYS      8   30    3   29
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   28    0
   3 CHI1     0    0    0.0000    3    5    7   11   27
   4 CHI2     0    0    0.0000    5    7   11   15   27
   5 CHI3     0    0    0.0000    7   11   15   19   27
   6 CHI4     0    0    0.0000   11   15   19   23   27
   7 CHI5     0    0    0.0000   15   19   23   24   27
   8 PSI      0    0    0.0000    3    5   28   30    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6693    0.0000   -1.0334    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3287    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8065    0.0001    0.8564    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0943   -0.0015   -1.2409    3    6    7   28    0
   6 HA   H_ALI    0    0.0000    3.1355   -0.1327   -0.9882    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.6493   -1.1592   -2.1374    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    2.2454   -1.1510   -3.0380    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    1.8170   -2.0893   -1.6135    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    2.0312   -1.6202   -2.3257    0    0    0    0    0
  11 CG   C_ALI    0    0.0000    0.1846   -1.0931   -2.5340    7   12   13   15    0
  12 HG2  H_ALI    0    0.0000   -0.2166   -0.1354   -2.2374   11    0    0    0   14
  13 HG3  H_ALI    0    0.0000    0.1063   -1.2018   -3.6065   11    0    0    0   14
  14 QG   PSEUD    0    0.0000   -0.0551   -0.6686   -2.9219    0    0    0    0    0
  15 CD   C_ALI    0    0.0000   -0.6241   -2.1926   -1.8662   11   16   17   19    0
  16 HD2  H_ALI    0    0.0000   -0.9766   -1.8379   -0.9091   15    0    0    0   18
  17 HD3  H_ALI    0    0.0000   -1.4687   -2.4384   -2.4944   15    0    0    0   18
  18 QD   PSEUD    0    0.0000   -1.2227   -2.1381   -1.7018    0    0    0    0    0
  19 CE   C_ALI    0    0.0000    0.2112   -3.4449   -1.6483   15   20   21   23    0
  20 HE2  H_ALI    0    0.0000   -0.1163   -3.9267   -0.7399   19    0    0    0   22
  21 HE3  H_ALI    0    0.0000    0.0603   -4.1121   -2.4841   19    0    0    0   22
  22 QE   PSEUD    0    0.0000   -0.0280   -4.0194   -1.6120    0    0    0    0    0
  23 NZ   N_AMO    0    0.0000    1.6624   -3.1308   -1.5345   19   24   25   26    0
  24 HZ1  H_AMI    0    0.0000    2.2273   -3.8897   -1.9669   23    0    0    0   27
  25 HZ2  H_AMI    0    0.0000    1.8736   -2.2360   -2.0210   23    0    0    0   27
  26 HZ3  H_AMI    0    0.0000    1.9311   -3.0406   -0.5337   23    0    0    0   27
  27 QZ   PSEUD    0    0.0000    2.0107   -3.0554   -1.5072    0    0    0    0    0
  28 C    C_BYL    0    0.0000    1.9311    1.3214   -1.9825    5   29   30    0    0
  29 O    O_BYL    0    0.0000    2.4509    2.3523   -1.5546   28    0    0    0    0
  30 N    N_AMI    0    0.0000    1.2050    1.2852   -3.0953   28    0    0    0    0

RESIDUE   MET      7   23    3   22
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   21    0
   3 CHI1     0    0    0.0000    3    5    7   11   20
   4 CHI2     0    0    0.0000    5    7   11   15   20
   5 CHI3     0    0    0.0000    7   11   15   17   20
   6 CHI4     0    0    0.0000   11   15   17   18   20
   7 PSI      0    0    0.0000    3    5   21   23    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6702    0.0000   -1.0321    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3290    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8080   -0.0004    0.8551    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0928   -0.0007   -1.2423    3    6    7   21    0
   6 HA   H_ALI    0    0.0000    3.1087   -0.2795   -1.0061    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.5120   -1.0217   -2.2225    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    2.2352   -1.8089   -2.3745    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    0.6155   -1.4449   -1.7945    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    1.4253   -1.6269   -2.0845    0    0    0    0    0
  11 CG   C_ALI    0    0.0000    1.1591   -0.4305   -3.5777    7   12   13   15    0
  12 HG2  H_ALI    0    0.0000    1.7542    0.4567   -3.7350   11    0    0    0   14
  13 HG3  H_ALI    0    0.0000    1.3906   -1.1568   -4.3427   11    0    0    0   14
  14 QG   PSEUD    0    0.0000    1.5724   -0.3501   -4.0389    0    0    0    0    0
  15 SD   S_RED    0    0.0000   -0.5835    0.0135   -3.7093   11   17    0    0    0
  16 QE   PSEUD    0    0.0000   -1.2081   -0.1794   -1.6599    0    0    0    0    0
  17 CE   C_ALI    0    0.0000   -1.1036   -0.1471   -2.0029   15   18   19   20    0
  18 HE1  H_ALI    0    0.0000   -1.8857   -0.8886   -1.9332   17    0    0    0   16
  19 HE2  H_ALI    0    0.0000   -0.2630   -0.4525   -1.3976   17    0    0    0   16
  20 HE3  H_ALI    0    0.0000   -1.4757    0.8030   -1.6490   17    0    0    0   16
  21 C    C_BYL    0    0.0000    2.0981    1.3859   -1.8780    5   22   23    0    0
  22 O    O_BYL    0    0.0000    1.2079    2.1990   -1.6263   21    0    0    0    0
  23 N    N_AMI    0    0.0000    3.1060    1.6500   -2.7025   21    0    0    0    0

RESIDUE   PHE      5   27    3   26
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   25    0
   3 CHI1     0    0    0.0000    3    5    7   14   24
   4 CHI2     0    0    0.0000    5    7   14   15   24
   5 PSI      0    0    0.0000    3    5   25   27    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6699    0.0000   -1.0330    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3289    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8069    0.0008    0.8560    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0934   -0.0002   -1.2418    3    6    7   25    0
   6 HA   H_ALI    0    0.0000    1.5056   -0.5064   -1.9918    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    2.3597    1.4346   -1.7018    5    8    9   14    0
   8 HB2  H_ALI    0    0.0000    2.2658    2.0994   -0.8564    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    3.3630    1.4983   -2.0951    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    2.8144    1.7989   -1.4758    0    0    0    0    0
  11 QD   PSEUD    0    0.0000    1.3082    1.9602   -2.8849    0    0    0    0   13
  12 QE   PSEUD    0    0.0000   -0.2428    2.7358   -4.6303    0    0    0    0   13
  13 QR   PSEUD    0    0.0000    0.5327    2.3480   -3.7576    0    0    0    0    0
  14 CG   C_VIN    0    0.0000    1.4130    1.9079   -2.7675    7   15   23    0    0
  15 CD1  C_ARO    0    0.0000    0.7466    3.1153   -2.6343   14   16   17    0    0
  16 HD1  H_ARO    0    0.0000    0.9138    3.7186   -1.7529   15    0    0    0   11
  17 CE1  C_ARO    0    0.0000   -0.1250    3.5540   -3.6133   15   18   19    0    0
  18 HE1  H_ARO    0    0.0000   -0.6383    4.4969   -3.4963   17    0    0    0   12
  19 CZ   C_ARO    0    0.0000   -0.3397    2.7840   -4.7395   17   20   21    0    0
  20 HZ   H_ARO    0    0.0000   -1.0196    3.1251   -5.5058   19    0    0    0    0
  21 CE2  C_ARO    0    0.0000    0.3191    1.5787   -4.8847   19   22   23    0    0
  22 HE2  H_ARO    0    0.0000    0.1527    0.9747   -5.7642   21    0    0    0   12
  23 CD2  C_ARO    0    0.0000    1.1891    1.1450   -3.9023   14   21   24    0    0
  24 HD2  H_ARO    0    0.0000    1.7026    0.2017   -4.0169   23    0    0    0   11
  25 C    C_BYL    0    0.0000    3.4144   -0.7437   -1.0671    5   26   27    0    0
  26 O    O_BYL    0    0.0000    3.4621   -1.9706   -1.1461   25    0    0    0    0
  27 N    N_AMI    0    0.0000    4.4832    0.0092   -0.8301   25    0    0    0    0

RESIDUE   PRO      2   20    3   19
   1 OMEGA    0    0    0.0000    2    1    3   14    0
   2 PSI      0    0    0.0000    3    4   18   20    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6561    0.0000   -1.0418    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3413    0.0000    0.0000    1    4   14    0    0
   4 CA   C_ALI    0    0.0000    2.1329   -0.0010   -1.2338    3    5    6   18    0
   5 HA   H_ALI    0    0.0000    1.8441    0.8061   -1.8911    4    0    0    0    0
   6 CB   C_ALI    0    0.0000    3.5628    0.2285   -0.7380    4    7    8   10    0
   7 HB2  H_ALI    0    0.0000    4.2546   -0.3236   -1.3586    6    0    0    0    9
   8 HB3  H_ALI    0    0.0000    3.7967    1.2817   -0.7775    6    0    0    0    9
   9 QB   PSEUD    0    0.0000    4.0256    0.4791   -1.0680    0    0    0    0    0
  10 CG   C_ALI    0    0.0000    3.5636   -0.2772    0.6633    6   14   11   12    0
  11 HG2  H_ALI    0    0.0000    3.7625   -1.3380    0.6708   10    0    0    0   13
  12 HG3  H_ALI    0    0.0000    4.3073    0.2496    1.2428   10    0    0    0   13
  13 QG   PSEUD    0    0.0000    4.0349   -0.5442    0.9568    0    0    0    0    0
  14 CD   C_ALI    0    0.0000    2.1884    0.0004    1.2045   10    3   15   16    0
  15 HD2  H_ALI    0    0.0000    1.8873   -0.7796    1.8880   14    0    0    0   17
  16 HD3  H_ALI    0    0.0000    2.1624    0.9634    1.6929   14    0    0    0   17
  17 QD   PSEUD    0    0.0000    2.0248    0.0919    1.7904    0    0    0    0    0
  18 C    C_BYL    0    0.0000    2.0353   -1.3249   -1.9841    4   19   20    0    0
  19 O    O_BYL    0    0.0000    1.0984   -1.5471   -2.7510   18    0    0    0    0
  20 N    N_AMI    0    0.0000    3.0080   -2.2009   -1.7577   18    0    0    0    0

RESIDUE   SER      5   15    3   14
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   13    0
   3 CHI1     0    0    0.0000    3    5    7   11   12
   4 CHI2     0    0    0.0000    5    7   11   12   12
   5 PSI      0    0    0.0000    3    5   13   15    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6702    0.0000   -1.0325    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3292    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8069    0.0014    0.8560    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0936    0.0018   -1.2418    3    6    7   13    0
   6 HA   H_ALI    0    0.0000    1.4845    0.4623   -2.0053    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    3.3790    0.8141   -1.0730    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    4.1957    0.1471   -0.8427    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    3.5921    1.3405   -1.9922    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    3.8939    0.7438   -1.4175    0    0    0    0    0
  11 OG   O_HYD    0    0.0000    3.2513    1.7588   -0.0245    7   12    0    0    0
  12 HG   H_OXY    0    0.0000    2.7779    2.5303   -0.3443   11    0    0    0    0
  13 C    C_BYL    0    0.0000    2.4313   -1.4219   -1.6739    5   14   15    0    0
  14 O    O_BYL    0    0.0000    3.3640   -2.0335   -1.1556   13    0    0    0    0
  15 N    N_AMI    0    0.0000    1.6647   -1.9418   -2.6269   13    0    0    0    0

RESIDUE   THR      6   18    3   17
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   16    0
   3 CHI1     0    0    0.0000    3    5    7   10   15
   4 CHI21    0    0    0.0000    5    7   10   11   11
   5 CHI22    0    0    0.0000    5    7   12   13   15
   6 PSI      0    0    0.0000    3    5   16   18    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6693    0.0000   -1.0338    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3295    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8063    0.0008    0.8561    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0938    0.0000   -1.2409    3    6    7   16    0
   6 HA   H_ALI    0    0.0000    2.4059    1.0149   -1.4404    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    3.3532   -0.8793   -1.1250    5    8   10   12    0
   8 HB   H_ALI    0    0.0000    3.3321   -1.6176   -1.9139    7    0    0    0    0
   9 QG2  PSEUD    0    0.0000    4.9122    0.1566   -1.3127    0    0    0    0    0
  10 OG1  O_HYD    0    0.0000    3.3686   -1.5486    0.1408    7   11    0    0    0
  11 HG1  H_OXY    0    0.0000    4.2121   -1.3956    0.5736   10    0    0    0    0
  12 CG2  C_ALI    0    0.0000    4.6139   -0.0416   -1.2768    7   13   14   15    0
  13 HG21 H_ALI    0    0.0000    4.3454    1.0012   -1.3599   12    0    0    0    9
  14 HG22 H_ALI    0    0.0000    5.2462   -0.1828   -0.4127   12    0    0    0    9
  15 HG23 H_ALI    0    0.0000    5.1452   -0.3485   -2.1656   12    0    0    0    9
  16 C    C_BYL    0    0.0000    1.2475   -0.4956   -2.4079    5   17   18    0    0
  17 O    O_BYL    0    0.0000    0.7354   -1.6152   -2.3854   16    0    0    0    0
  18 N    N_AMI    0    0.0000    1.1045    0.3443   -3.4277   16    0    0    0    0

RESIDUE   TRP      5   28    3   27
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   26    0
   3 CHI1     0    0    0.0000    3    5    7   11   25
   4 CHI2     0    0    0.0000    5    7   11   12   25
   5 PSI      0    0    0.0000    3    5   26   28    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6706    0.0000   -1.0323    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3280    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8066    0.0000    0.8556    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0921    0.0000   -1.2424    3    6    7   26    0
   6 HA   H_ALI    0    0.0000    3.1375   -0.0935   -0.9875    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.6852   -1.1882   -2.1154    5    8    9   11    0
   8 HB2  H_ALI    0    0.0000    1.2731   -1.9639   -1.4876    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    0.9345   -0.8654   -2.8223    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    1.1038   -1.4146   -2.1549    0    0    0    0    0
  11 CG   C_VIN    0    0.0000    2.8270   -1.7762   -2.8880    7   12   13    0    0
  12 CD1  C_ARO    0    0.0000    3.1766   -1.4923   -4.1773   11   16   17    0    0
  13 CD2  C_VIN    0    0.0000    3.7671   -2.7495   -2.4203   11   14   15    0    0
  14 CE3  C_ARO    0    0.0000    3.9433   -3.4254   -1.2100   13   18   19    0    0
  15 CE2  C_VIN    0    0.0000    4.6595   -3.0090   -3.4789   13   16   20    0    0
  16 NE1  N_AMI    0    0.0000    4.2775   -2.2306   -4.5393   12   15   21    0    0
  17 HD1  H_ARO    0    0.0000    2.6539   -0.7899   -4.8083   12    0    0    0    0
  18 HE3  H_ARO    0    0.0000    3.2812   -3.2553   -0.3738   14    0    0    0    0
  19 CZ3  C_ARO    0    0.0000    4.9856   -4.3254   -1.0953   14   22   23    0    0
  20 CZ2  C_ARO    0    0.0000    5.7094   -3.9159   -3.3616   15   23   24    0    0
  21 HE1  H_AMI    0    0.0000    4.7183   -2.2025   -5.4146   16    0    0    0    0
  22 HZ3  H_ARO    0    0.0000    5.1371   -4.8576   -0.1676   19    0    0    0    0
  23 CH2  C_ARO    0    0.0000    5.8583   -4.5636   -2.1654   19   20   25    0    0
  24 HZ2  H_ARO    0    0.0000    6.3909   -4.1100   -4.1770   20    0    0    0    0
  25 HH2  H_ARO    0    0.0000    6.6583   -5.2751   -2.0311   23    0    0    0    0
  26 C    C_BYL    0    0.0000    1.8870    1.3027   -2.0076    5   27   28    0    0
  27 O    O_BYL    0    0.0000    1.5463    2.3312   -1.4228   26    0    0    0    0
  28 N    N_AMI    0    0.0000    2.0962    1.2529   -3.3190   26    0    0    0    0

RESIDUE   TYR      6   28    3   27
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   26    0
   3 CHI1     0    0    0.0000    3    5    7   14   25
   4 CHI2     0    0    0.0000    5    7   14   15   25
   5 CHI6     0    0    0.0000   17   19   24   25   25
   6 PSI      0    0    0.0000    3    5   26   28    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6703    0.0000   -1.0328    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3283    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8067    0.0012    0.8552    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0926    0.0007   -1.2417    3    6    7   26    0
   6 HA   H_ALI    0    0.0000    2.6339    0.9338   -1.2975    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    3.0946   -1.1550   -1.2490    5    8    9   14    0
   8 HB2  H_ALI    0    0.0000    3.7086   -1.0846   -2.1335    7    0    0    0   10
   9 HB3  H_ALI    0    0.0000    3.7232   -1.0829   -0.3735    7    0    0    0   10
  10 QB   PSEUD    0    0.0000    3.7159   -1.0837   -1.2535    0    0    0    0    0
  11 QD   PSEUD    0    0.0000    2.3706   -2.6774   -1.2427    0    0    0    0   13
  12 QE   PSEUD    0    0.0000    1.3129   -4.8979   -1.2330    0    0    0    0   13
  13 QR   PSEUD    0    0.0000    1.8417   -3.7877   -1.2379    0    0    0    0    0
  14 CG   C_VIN    0    0.0000    2.4445   -2.5201   -1.2433    7   15   22    0    0
  15 CD1  C_ARO    0    0.0000    2.5614   -3.3621   -0.1441   14   16   17    0    0
  16 HD1  H_ARO    0    0.0000    3.1267   -3.0292    0.7144   15    0    0    0   11
  17 CE1  C_ARO    0    0.0000    1.9698   -4.6105   -0.1345   15   18   19    0    0
  18 HE1  H_ARO    0    0.0000    2.0716   -5.2509    0.7293   17    0    0    0   12
  19 CZ   C_VIN    0    0.0000    1.2489   -5.0319   -1.2323   17   20   24    0    0
  20 CE2  C_ARO    0    0.0000    1.1182   -4.2145   -2.3356   19   21   22    0    0
  21 HE2  H_ARO    0    0.0000    0.5541   -4.5449   -3.1953   20    0    0    0   12
  22 CD2  C_ARO    0    0.0000    1.7144   -2.9684   -2.3370   14   20   23    0    0
  23 HD2  H_ARO    0    0.0000    1.6144   -2.3257   -3.1998   22    0    0    0   11
  24 OH   O_HYD    0    0.0000    0.6577   -6.2745   -1.2276   19   25    0    0    0
  25 HH   H_OXY    0    0.0000    0.4800   -6.5407   -0.3224   24    0    0    0    0
  26 C    C_BYL    0    0.0000    1.1680   -0.1054   -2.4506    5   27   28    0    0
  27 O    O_BYL    0    0.0000    1.6224   -0.3027   -3.5762   26    0    0    0    0
  28 N    N_AMI    0    0.0000   -0.1313    0.0279   -2.2068   26    0    0    0    0

RESIDUE   VAL      6   22    3   21
   1 OMEGA    0    0    0.0000    2    1    3    4    0
   2 PHI      0    0    0.0000    1    3    5   20    0
   3 CHI1     0    0    0.0000    3    5    7   11   19
   4 CHI21    0    0    0.0000    5    7   11   12   14
   5 CHI22    0    0    0.0000    5    7   15   16   18
   6 PSI      0    0    0.0000    3    5   20   22    0
   1 C    C_BYL    0    0.0000    0.0000    0.0000    0.0000    2    3    0    0    0
   2 O    O_BYL    0    0.0000   -0.6697    0.0000   -1.0330    1    0    0    0    0
   3 N    N_AMI    0    0.0000    1.3293    0.0000    0.0000    1    4    5    0    0
   4 H    H_AMI    0    0.0000    1.8072    0.0005    0.8555    3    0    0    0    0
   5 CA   C_ALI    0    0.0000    2.0938   -0.0019   -1.2415    3    6    7   20    0
   6 HA   H_ALI    0    0.0000    2.1012   -1.0109   -1.6276    5    0    0    0    0
   7 CB   C_ALI    0    0.0000    1.4503    0.9154   -2.2983    5    8   11   15    0
   8 HB   H_ALI    0    0.0000    0.6281    0.3838   -2.7544    7    0    0    0    0
   9 QG1  PSEUD    0    0.0000    0.7695    2.4736   -1.4940    0    0    0    0   19
  10 QG2  PSEUD    0    0.0000    2.6942    1.3446   -3.6427    0    0    0    0   19
  11 CG1  C_ALI    0    0.0000    0.8998    2.1754   -1.6479    7   12   13   14    0
  12 HG11 H_ALI    0    0.0000   -0.1270    2.0109   -1.3565   11    0    0    0    9
  13 HG12 H_ALI    0    0.0000    1.4878    2.4160   -0.7745   11    0    0    0    9
  14 HG13 H_ALI    0    0.0000    0.9478    2.9939   -2.3509   11    0    0    0    9
  15 CG2  C_ALI    0    0.0000    2.4562    1.2625   -3.3854    7   16   17   18    0
  16 HG21 H_ALI    0    0.0000    1.9551    1.2981   -4.3415   15    0    0    0   10
  17 HG22 H_ALI    0    0.0000    2.8969    2.2255   -3.1739   15    0    0    0   10
  18 HG23 H_ALI    0    0.0000    3.2307    0.5103   -3.4127   15    0    0    0   10
  19 QQG  PSEUD    0    0.0000    1.7319    1.9091   -2.5683    0    0    0    0    0
  20 C    C_BYL    0    0.0000    3.5311    0.4467   -1.0025    5   21   22    0    0
  21 O    O_BYL    0    0.0000    4.3815   -0.3474   -0.6009   20    0    0    0    0
  22 N    N_AMI    0    0.0000    3.7953    1.7249   -1.2517   20    0    0    0    0

RESIDUE   DA       9   38    3   37
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   37    0
   6 NU2      0    0    0.0000   11   13   15   19   36
   7 NU1      0    0    0.0000   13   15   19   21   36
   8 CHI      0    0    0.0000   21   19   22   23   36
   9 EPSI     0    0    0.0000   11   13   37   38    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   37    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0   18
  17 H2'' H_ALI    0    0.0000    8.8302    1.4994   -2.3943   15    0    0    0   18
  18 Q2'  PSEUD    0    0.0000    8.2281    1.7005   -1.7670    0    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N9   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   35    0    0
  23 C4   C_ARO    0    0.0000    6.1408    4.2384   -4.0868   22   24   33    0    0
  24 N3   N_AMO    0    0.0000    5.9075    3.8622   -5.3748   23   25    0    0    0
  25 C2   C_ARO    0    0.0000    5.5246    4.9339   -6.0935   24   26   27    0    0
  26 H2   H_ARO    0    0.0000    5.2952    4.8260   -7.1434   25    0    0    0    0
  27 N1   N_AMO    0    0.0000    5.3670    6.2160   -5.6946   25   28    0    0    0
  28 C6   C_ARO    0    0.0000    5.6165    6.5266   -4.3932   27   29   33    0    0
  29 N6   N_AMI    0    0.0000    5.4556    7.8168   -4.0013   28   30   31    0    0
  30 H61  H_AMI    0    0.0000    5.1587    8.5141   -4.6690   29    0    0    0   32
  31 H62  H_AMI    0    0.0000    5.6329    8.0791   -3.0422   29    0    0    0   32
  32 Q6   PSEUD    0    0.0000    5.3958    8.2966   -3.8556    0    0    0    0    0
  33 C5   C_ARO    0    0.0000    6.0263    5.4782   -3.5425   23   28   34    0    0
  34 N7   N_AMO    0    0.0000    6.3472    5.4625   -2.2117   33   35    0    0    0
  35 C8   C_ARO    0    0.0000    6.6548    4.1920   -1.9724   22   34   36    0    0
  36 H8   H_ARO    0    0.0000    6.9627    3.7816   -1.0220   35    0    0    0    0
  37 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   38    0    0    0
  38 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   37    0    0    0    0

RESIDUE   A       10   38    3   37
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   37    0
   6 NU2      0    0    0.0000   11   13   15   19   36
   7 HOXI     0    0    0.0000   13   15   17   18   18
   8 NU1      0    0    0.0000   13   15   19   21   36
   9 CHI      0    0    0.0000   21   19   22   23   36
  10 EPSI     0    0    0.0000   11   13   37   38    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   37    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0    0
  17 O2'  O_HYD    0    0.0000    9.1284    1.3667   -2.5196   15   18    0    0    0
  18 HO2' H_OXY    0    0.0000    9.6511    1.9350   -1.9491   17    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N9   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   35    0    0
  23 C4   C_ARO    0    0.0000    6.1408    4.2384   -4.0868   22   24   33    0    0
  24 N3   N_AMO    0    0.0000    5.9075    3.8622   -5.3748   23   25    0    0    0
  25 C2   C_ARO    0    0.0000    5.5246    4.9339   -6.0935   24   26   27    0    0
  26 H2   H_ARO    0    0.0000    5.2952    4.8260   -7.1434   25    0    0    0    0
  27 N1   N_AMO    0    0.0000    5.3670    6.2160   -5.6946   25   28    0    0    0
  28 C6   C_ARO    0    0.0000    5.6165    6.5266   -4.3932   27   29   33    0    0
  29 N6   N_AMI    0    0.0000    5.4556    7.8168   -4.0013   28   30   31    0    0
  30 H61  H_AMI    0    0.0000    5.1587    8.5141   -4.6690   29    0    0    0   32
  31 H62  H_AMI    0    0.0000    5.6329    8.0791   -3.0422   29    0    0    0   32
  32 Q6   PSEUD    0    0.0000    5.3958    8.2966   -3.8556    0    0    0    0    0
  33 C5   C_ARO    0    0.0000    6.0263    5.4782   -3.5425   23   28   34    0    0
  34 N7   N_AMO    0    0.0000    6.3472    5.4625   -2.2117   33   35    0    0    0
  35 C8   C_ARO    0    0.0000    6.6548    4.1920   -1.9724   22   34   36    0    0
  36 H8   H_ARO    0    0.0000    6.9627    3.7816   -1.0220   35    0    0    0    0
  37 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   38    0    0    0
  38 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   37    0    0    0    0

RESIDUE   DC       9   36    3   35
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   35    0
   6 NU2      0    0    0.0000   11   13   15   19   34
   7 NU1      0    0    0.0000   13   15   19   21   34
   8 CHI      0    0    0.0000   21   19   22   23   34
   9 EPSI     0    0    0.0000   11   13   35   36    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   35    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0   18
  17 H2'' H_ALI    0    0.0000    8.8302    1.4994   -2.3943   15    0    0    0   18
  18 Q2'  PSEUD    0    0.0000    8.2281    1.7005   -1.7670    0    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N1   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   33    0    0
  23 C2   C_ARO    0    0.0000    6.1389    4.0815   -4.2243   22   24   25    0    0
  24 O2   O_BYL    0    0.0000    6.0169    3.4341   -5.2700   23    0    0    0    0
  25 N3   N_AMO    0    0.0000    5.8946    5.4025   -4.1571   23   26    0    0    0
  26 C4   C_ARO    0    0.0000    6.0297    6.0775   -3.0332   25   27   31    0    0
  27 N4   N_AMI    0    0.0000    5.7838    7.3807   -2.9873   26   28   29    0    0
  28 H41  H_AMI    0    0.0000    5.4886    7.8687   -3.8210   27    0    0    0   30
  29 H42  H_AMI    0    0.0000    5.8918    7.8848   -2.1187   27    0    0    0   30
  30 Q4   PSEUD    0    0.0000    5.6902    7.8767   -2.9699    0    0    0    0    0
  31 C5   C_ARO    0    0.0000    6.4503    5.4099   -1.8227   26   32   33    0    0
  32 H5   H_ARO    0    0.0000    6.5586    5.9709   -0.9063   31    0    0    0    0
  33 C6   C_ARO    0    0.0000    6.6903    4.0931   -1.9056   22   31   34    0    0
  34 H6   H_ARO    0    0.0000    7.0071    3.5458   -1.0302   33    0    0    0    0
  35 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   36    0    0    0
  36 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   35    0    0    0    0

RESIDUE   C       10   36    3   35
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   35    0
   6 NU2      0    0    0.0000   11   13   15   19   34
   7 HOXI     0    0    0.0000   13   15   17   18   18
   8 NU1      0    0    0.0000   13   15   19   21   34
   9 CHI      0    0    0.0000   21   19   22   23   34
  10 EPSI     0    0    0.0000   11   13   35   36    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   35    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0    0
  17 O2'  O_HYD    0    0.0000    9.1284    1.3667   -2.5196   15   18    0    0    0
  18 HO2' H_OXY    0    0.0000    9.6511    1.9350   -1.9491   17    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N1   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   33    0    0
  23 C2   C_ARO    0    0.0000    6.1389    4.0815   -4.2243   22   24   25    0    0
  24 O2   O_BYL    0    0.0000    6.0169    3.4341   -5.2700   23    0    0    0    0
  25 N3   N_AMO    0    0.0000    5.8946    5.4025   -4.1571   23   26    0    0    0
  26 C4   C_ARO    0    0.0000    6.0297    6.0775   -3.0332   25   27   31    0    0
  27 N4   N_AMI    0    0.0000    5.7838    7.3807   -2.9873   26   28   29    0    0
  28 H41  H_AMI    0    0.0000    5.4886    7.8687   -3.8210   27    0    0    0   30
  29 H42  H_AMI    0    0.0000    5.8918    7.8848   -2.1187   27    0    0    0   30
  30 Q4   PSEUD    0    0.0000    5.6902    7.8767   -2.9699    0    0    0    0    0
  31 C5   C_ARO    0    0.0000    6.4503    5.4099   -1.8227   26   32   33    0    0
  32 H5   H_ARO    0    0.0000    6.5586    5.9709   -0.9063   31    0    0    0    0
  33 C6   C_ARO    0    0.0000    6.6903    4.0931   -1.9056   22   31   34    0    0
  34 H6   H_ARO    0    0.0000    7.0071    3.5458   -1.0302   33    0    0    0    0
  35 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   36    0    0    0
  36 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   35    0    0    0    0

RESIDUE   DG       9   39    3   38
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   38    0
   6 NU2      0    0    0.0000   11   13   15   19   37
   7 NU1      0    0    0.0000   13   15   19   21   37
   8 CHI      0    0    0.0000   21   19   22   23   37
   9 EPSI     0    0    0.0000   11   13   38   39    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   38    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0   18
  17 H2'' H_ALI    0    0.0000    8.8302    1.4994   -2.3943   15    0    0    0   18
  18 Q2'  PSEUD    0    0.0000    8.2281    1.7005   -1.7670    0    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N9   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   36    0    0
  23 C4   C_ARO    0    0.0000    6.1408    4.2384   -4.0868   22   24   34    0    0
  24 N3   N_AMO    0    0.0000    5.9075    3.8622   -5.3748   23   25    0    0    0
  25 C2   C_ARO    0    0.0000    5.5246    4.9339   -6.0935   24   26   30    0    0
  26 N2   N_AMI    0    0.0000    5.2439    4.7919   -7.3868   25   27   28    0    0
  27 H21  H_AMI    0    0.0000    4.9560    5.5919   -7.9319   26    0    0    0   29
  28 H22  H_AMI    0    0.0000    5.3188    3.8841   -7.8231   26    0    0    0   29
  29 Q2   PSEUD    0    0.0000    5.1374    4.7380   -7.8775    0    0    0    0    0
  30 N1   N_AMI    0    0.0000    5.3670    6.2160   -5.6946   25   31   32    0    0
  31 H1   H_AMI    0    0.0000    5.0704    6.9183   -6.3571   30    0    0    0    0
  32 C6   C_ARO    0    0.0000    5.6165    6.5266   -4.3932   30   33   34    0    0
  33 O6   O_BYL    0    0.0000    5.4656    7.6999   -4.0563   32    0    0    0    0
  34 C5   C_ARO    0    0.0000    6.0263    5.4782   -3.5425   23   32   35    0    0
  35 N7   N_AMO    0    0.0000    6.3472    5.4625   -2.2117   34   36    0    0    0
  36 C8   C_ARO    0    0.0000    6.6548    4.1920   -1.9724   22   35   37    0    0
  37 H8   H_ARO    0    0.0000    6.9627    3.7816   -1.0220   36    0    0    0    0
  38 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   39    0    0    0
  39 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   38    0    0    0    0

RESIDUE   G       10   39    3   38
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   38    0
   6 NU2      0    0    0.0000   11   13   15   19   37
   7 HOXI     0    0    0.0000   13   15   17   18   18
   8 NU1      0    0    0.0000   13   15   19   21   37
   9 CHI      0    0    0.0000   21   19   22   23   37
  10 EPSI     0    0    0.0000   11   13   38   39    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   38    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0    0
  17 O2'  O_HYD    0    0.0000    9.1284    1.3667   -2.5196   15   18    0    0    0
  18 HO2' H_OXY    0    0.0000    9.6511    1.9350   -1.9491   17    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N9   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   36    0    0
  23 C4   C_ARO    0    0.0000    6.1408    4.2384   -4.0868   22   24   34    0    0
  24 N3   N_AMO    0    0.0000    5.9075    3.8622   -5.3748   23   25    0    0    0
  25 C2   C_ARO    0    0.0000    5.5246    4.9339   -6.0935   24   26   30    0    0
  26 N2   N_AMI    0    0.0000    5.2439    4.7919   -7.3868   25   27   28    0    0
  27 H21  H_AMI    0    0.0000    4.9560    5.5919   -7.9319   26    0    0    0   29
  28 H22  H_AMI    0    0.0000    5.3188    3.8841   -7.8231   26    0    0    0   29
  29 Q2   PSEUD    0    0.0000    5.1374    4.7380   -7.8775    0    0    0    0    0
  30 N1   N_AMI    0    0.0000    5.3670    6.2160   -5.6946   25   31   32    0    0
  31 H1   H_AMI    0    0.0000    5.0704    6.9183   -6.3571   30    0    0    0    0
  32 C6   C_ARO    0    0.0000    5.6165    6.5266   -4.3932   30   33   34    0    0
  33 O6   O_BYL    0    0.0000    5.4656    7.6999   -4.0563   32    0    0    0    0
  34 C5   C_ARO    0    0.0000    6.0263    5.4782   -3.5425   23   32   35    0    0
  35 N7   N_AMO    0    0.0000    6.3472    5.4625   -2.2117   34   36    0    0    0
  36 C8   C_ARO    0    0.0000    6.6548    4.1920   -1.9724   22   35   37    0    0
  37 H8   H_ARO    0    0.0000    6.9627    3.7816   -1.0220   36    0    0    0    0
  38 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   39    0    0    0
  39 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   38    0    0    0    0

RESIDUE   DT      10   38    3   37
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   37    0
   6 NU2      0    0    0.0000   11   13   15   19   36
   7 NU1      0    0    0.0000   13   15   19   21   36
   8 CHI      0    0    0.0000   21   19   22   23   36
   9 CHI2     0    0    0.0000   27   29   30   31   33
  10 EPSI     0    0    0.0000   11   13   37   38    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   37    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0   18
  17 H2'' H_ALI    0    0.0000    8.8302    1.4994   -2.3943   15    0    0    0   18
  18 Q2'  PSEUD    0    0.0000    8.2281    1.7005   -1.7670    0    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N1   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   35    0    0
  23 C2   C_ARO    0    0.0000    6.1503    4.0371   -4.2137   22   24   25    0    0
  24 O2   O_BYL    0    0.0000    6.0080    3.4642   -5.2825   23    0    0    0    0
  25 N3   N_AMI    0    0.0000    5.9057    5.3890   -4.1216   23   26   27    0    0
  26 H3   H_AMI    0    0.0000    5.6091    5.9053   -4.9374   25    0    0    0    0
  27 C4   C_ARO    0    0.0000    6.0411    6.1077   -2.9607   25   28   29    0    0
  28 O4   O_BYL    0    0.0000    5.7952    7.3124   -2.9953   27    0    0    0    0
  29 C5   C_ARO    0    0.0000    6.4568    5.4091   -1.7965   27   30   35    0    0
  30 C7   C_ALI    0    0.0000    6.6227    6.1491   -0.4907   29   31   32   33    0
  31 H71  H_ALI    0    0.0000    6.9419    5.4589    0.2762   30    0    0    0   34
  32 H72  H_ALI    0    0.0000    7.3648    6.9249   -0.6083   30    0    0    0   34
  33 H73  H_ALI    0    0.0000    5.6801    6.5928   -0.2060   30    0    0    0   34
  34 Q7   PSEUD    0    0.0000    6.6623    6.3255   -0.1794    0    0    0    0    0
  35 C6   C_ARO    0    0.0000    6.6884    4.0991   -1.9084   22   29   36    0    0
  36 H6   H_ARO    0    0.0000    7.0061    3.5313   -1.0464   35    0    0    0    0
  37 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   38    0    0    0
  38 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   37    0    0    0    0

RESIDUE   U       10   34    3   33
   1 ZETA     0    0    0.0000    1    2    3    6    0
   2 ALPHA    0    0    0.0000    2    3    6    7    0
   3 BETA     0    0    0.0000    3    6    7   11    0
   4 GAMMA    0    0    0.0000    6    7   11   13    0
   5 DELTA    0    0    0.0000    7   11   13   33    0
   6 NU2      0    0    0.0000   11   13   15   19   32
   7 HOXI     0    0    0.0000   13   15   17   18   18
   8 NU1      0    0    0.0000   13   15   19   21   32
   9 CHI      0    0    0.0000   21   19   22   23   32
  10 EPSI     0    0    0.0000   11   13   33   34    0
   1 C3'  C_ALI    0    0.0000    0.0000    0.0000    0.0000    2    0    0    0    0
   2 O3'  O_EST    0    0.0000    1.2107    0.0000   -0.7536    1    3    0    0    0
   3 P    P_ALI    0    0.0000    2.6221    0.0000    0.0000    2    4    5    6    0
   4 OP1  O_BYL    0    0.0000    2.7865   -1.2650    0.7503    3    0    0    0    0
   5 OP2  O_BYL    0    0.0000    2.7865    1.2652    0.7502    3    0    0    0    0
   6 O5'  O_EST    0    0.0000    3.6737    0.0000   -1.2058    3    7    0    0    0
   7 C5'  C_ALI    0    0.0000    5.0731    0.0000   -0.9313    6    8    9   11    0
   8 H5'' H_ALI    0    0.0000    5.3587    0.8817   -0.3557    7    0    0    0   10
   9 H5'  H_ALI    0    0.0000    5.3587   -0.8818   -0.3558    7    0    0    0   10
  10 Q5'  PSEUD    0    0.0000    5.3587    0.0000   -0.3558    0    0    0    0    0
  11 C4'  C_ALI    0    0.0000    5.8563    0.0000   -2.2247    7   12   13   21    0
  12 H4'  H_ALI    0    0.0000    5.5995   -0.8933   -2.7959   11    0    0    0    0
  13 C3'  C_ALI    0    0.0000    7.3716   -0.0001   -2.0440   11   14   15   33    0
  14 H3'  H_ALI    0    0.0000    7.6528   -0.4687   -1.0997   13    0    0    0    0
  15 C2'  C_ALI    0    0.0000    7.7799    1.4452   -2.1153   13   16   17   19    0
  16 H2'  H_ALI    0    0.0000    7.6260    1.9015   -1.1396   15    0    0    0    0
  17 O2'  O_HYD    0    0.0000    9.1284    1.3667   -2.5196   15   18    0    0    0
  18 HO2' H_OXY    0    0.0000    9.6511    1.9350   -1.9491   17    0    0    0    0
  19 C1'  C_ALI    0    0.0000    6.8080    1.9633   -3.1714   15   20   21   22    0
  20 H1'  H_ALI    0    0.0000    7.1945    1.7317   -4.1639   19    0    0    0    0
  21 O4'  O_EST    0    0.0000    5.6424    1.2155   -2.9065   11   19    0    0    0
  22 N1   N_AMI    0    0.0000    6.5461    3.4144   -3.0700   19   23   31    0    0
  23 C2   C_ARO    0    0.0000    6.1503    4.0371   -4.2137   22   24   25    0    0
  24 O2   O_BYL    0    0.0000    6.0080    3.4642   -5.2825   23    0    0    0    0
  25 N3   N_AMI    0    0.0000    5.9057    5.3890   -4.1216   23   26   27    0    0
  26 H3   H_AMI    0    0.0000    5.6091    5.9053   -4.9374   25    0    0    0    0
  27 C4   C_ARO    0    0.0000    6.0411    6.1077   -2.9607   25   28   29    0    0
  28 O4   O_BYL    0    0.0000    5.7952    7.3124   -2.9953   27    0    0    0    0
  29 C5   C_ARO    0    0.0000    6.4568    5.4091   -1.7965   27   30   31    0    0
  30 H5   H_ARO    0    0.0000    6.5754    5.9383   -0.8626   29    0    0    0    0
  31 C6   C_ARO    0    0.0000    6.6884    4.0991   -1.9084   22   29   32    0    0
  32 H6   H_ARO    0    0.0000    7.0061    3.5313   -1.0464   31    0    0    0    0
  33 O3'  O_EST    0    0.0000    7.9748   -0.7718   -3.0942   13   34    0    0    0
  34 P    P_ALI    0    0.0000    9.5648   -0.9410   -3.1505   33    0    0    0    0

RESIDUE   PL       1    6    3    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 C    DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 O    DUMMY    0    0.0000   -0.6967    0.0000   -1.0137    0    0    0    0    0
   3 N    DUMMY    0    0.0000    1.3249    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000    1.7732    0.0000   -0.8939    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    2.6671    0.0000   -0.4457    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000    3.1153    0.0000   -1.3396    0    0    0    0    0

RESIDUE   NL       1    6    3    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 C3'  DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 O3'  DUMMY    0    0.0000    1.2107    0.0000   -0.7536    0    0    0    0    0
   3 P    DUMMY    0    0.0000    2.6221    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000    3.0931    0.0000   -0.8822    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    3.9751    0.0000   -0.4111    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000    4.4462    0.0000   -1.2932    0    0    0    0    0

RESIDUE   ML       1    6    4    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    0.7071    0.0000   -0.7071    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    1.4142    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000    2.1213    0.0000   -0.7071    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    1.4142    0.0000   -1.4142    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000    2.1213    0.0000   -2.1213    0    0    0    0    0

RESIDUE   LL       1    6    3    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    0.7071    0.0000   -0.7071    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    1.4142    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000    2.1213    0.0000   -0.7071    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    1.4142    0.0000   -1.4142    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000    2.1213    0.0000   -2.1213    0    0    0    0    0

RESIDUE   LL2      1    6    3    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    1.4142    0.0000   -1.4142    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    2.8284    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000    4.2426    0.0000   -1.4142    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    2.8284    0.0000   -2.8284    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000    4.2426    0.0000   -4.2426    0    0    0    0    0

RESIDUE   LLL      1    6    3    3
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    1.4142    0.0000   -1.4142    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    2.8284    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000    4.2426    0.0000   -1.4142    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    2.8284    0.0000   -2.8284    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000    4.2426    0.0000   -4.2426    0    0    0    0    0

RESIDUE   LL5      1    6    3    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    3.5355    0.0000   -3.5355    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    7.0711    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000   10.6066    0.0000   -3.5355    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    7.0711    0.0000   -7.0711    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000   10.6066    0.0000  -10.6066    0    0    0    0    0

RESIDUE   LP       1    6    3    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    0.7071    0.0000   -0.7071    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    1.4142    0.0000    0.0000    0    0    0    0    0
   4 C    DUMMY    0    0.0000    2.1213    0.0000   -0.7071    0    0    0    0    0
   5 O    DUMMY    0    0.0000    1.2516    0.0000   -1.5768    0    0    0    0    0
   6 N    DUMMY    0    0.0000    3.4242    0.0000   -0.9486    0    0    0    0    0

RESIDUE   LN       1    6    3    5
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    0.7071    0.0000   -0.7071    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    1.4142    0.0000    0.0000    0    0    0    0    0
   4 C3'  DUMMY    0    0.0000    2.1213    0.0000   -0.7071    0    0    0    0    0
   5 O3'  DUMMY    0    0.0000    1.1130    0.0000   -1.7154    0    0    0    0    0
   6 P    DUMMY    0    0.0000    1.5271    0.0000   -3.2609    0    0    0    0    0

RESIDUE   LM       1    6    3    3
   1 LB       0    0    0.0000    2    3    4    5    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    0.7071    0.0000   -0.7071    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    1.4142    0.0000    0.0000    0    0    0    0    0
   4 Q1   DUMMY    0    0.0000    2.1213    0.0000   -0.7071    0    0    0    0    0
   5 Q2   DUMMY    0    0.0000    1.4142    0.0000   -1.4142    0    0    0    0    0
   6 Q3   DUMMY    0    0.0000    2.1213    0.0000   -2.1213    0    0    0    0    0

RESIDUE   ION      1    7    3    6
   1 LB       0    0    0.0000    2    3    5    6    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    1.4142    0.0000   -1.4142    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    2.8284    0.0000    0.0000    0    0    0    0    0
   4 ME   METAL    0    0.0000    3.0000    0.0000    0.0000    0    0    0    0    0
   5 Q1   DUMMY    0    0.0000    4.2426    0.0000   -1.4142    0    0    0    0    0
   6 Q2   DUMMY    0    0.0000    2.8284    0.0000   -2.8284    0    0    0    0    0
   7 Q3   DUMMY    0    0.0000    4.2426    0.0000   -4.2426    0    0    0    0    0

RESIDUE   ORI      1   10    3    9
   1 LB       0    0    0.0000    2    3    4    8    0
   1 Q1   DUMMY    0    0.0000    0.0000    0.0000    0.0000    0    0    0    0    0
   2 Q2   DUMMY    0    0.0000    0.7071    0.0000   -0.7071    0    0    0    0    0
   3 Q3   DUMMY    0    0.0000    1.4142    0.0000    0.0000    0    0    0    0    0
   4 A0   DUMMY    0    0.0000    3.0000    1.0000    0.0000    0    0    0    0    0
   5 AX   DUMMY    0    0.0000    4.0000    1.0000    0.0000    0    0    0    0    0
   6 AY   DUMMY    0    0.0000    3.0000    2.0000    0.0000    0    0    0    0    0
   7 AZ   DUMMY    0    0.0000    3.0000    1.0000    1.0000    0    0    0    0    0
   8 Q1   DUMMY    0    0.0000    0.0000    5.0000    0.0000    0    0    0    0    0
   9 Q2   DUMMY    0    0.0000    0.7071    5.0000   -0.7071    0    0    0    0    0
  10 Q3   DUMMY    0    0.0000    1.4142    5.0000    0.0000    0    0    0    0    0


CSTABLE     410
   1 ALA   N       21679  123.24    3.56   77.10  142.81
   2 ALA   H       23992    8.20    0.60    3.53   11.48
   3 ALA   CA      19703   53.16    1.97   44.22   65.52
   4 ALA   HA      18269    4.26    0.44    1.24    6.51
   5 ALA   QB      17243    1.36    0.25   -0.83    3.12
   6 ALA   CB      18409   18.99    1.81    9.79   28.40
   7 ALA   C       14308  177.77    2.15  164.48  187.20
   8 ARG   N       14311  120.81    3.71  102.94  137.60
   9 ARG   H       16408    8.24    0.61    3.64   12.69
  10 ARG   CA      13154   56.78    2.31   43.27   67.98
  11 ARG   HA      12795    4.30    0.46    1.34    6.10
  12 ARG   CB      11958   30.68    1.83   20.95   42.50
  13 ARG   QB      22110    1.79    0.27   -0.74    3.29
  14 ARG   CG       7486   27.23    1.19   18.22   37.83
  15 ARG   QG      19361    1.56    0.27   -0.67    3.51
  16 ARG   CD       7620   43.17    0.86   35.05   49.06
  17 ARG   QD      18693    3.12    0.24    0.89    4.69
  18 ARG   NE       1615   84.67    1.63   75.15   99.81
  19 ARG   HE       3363    7.38    0.62    2.99   11.88
  20 ARG   CZ        179  160.09    3.29  156.20  177.70
  21 ARG   NH1        53   73.64    4.11   67.60   87.07
  22 ARG   QH1       598    6.87    0.43    5.88   10.73
  23 ARG   NH2        49   73.43    3.49   70.10   85.28
  24 ARG   QH2       558    6.79    0.45    5.90   11.35
  25 ARG   C        9296  176.44    2.04  167.44  184.51
  26 ASN   N       11763  118.96    4.03  101.71  137.49
  27 ASN   H       13403    8.35    0.63    2.61   12.40
  28 ASN   CA      10937   53.55    1.89   41.31   61.80
  29 ASN   HA      10514    4.67    0.37    1.75    6.43
  30 ASN   CB      10146   38.69    1.68   28.64   55.09
  31 ASN   QB      19049    2.79    0.32   -0.07    4.47
  32 ASN   CG        761  176.77    1.38  166.40  181.20
  33 ASN   ND2      5570  112.79    2.26   99.40  133.86
  34 ASN   QD2     14093    7.25    0.49    3.08   10.80
  35 ASN   C        7760  175.31    1.81  167.04  181.90
  36 ASP   N       17319  120.68    3.90  101.90  143.52
  37 ASP   H       18944    8.31    0.58    4.06   12.61
  38 ASP   CA      15802   54.68    2.04   44.81   62.49
  39 ASP   HA      14458    4.60    0.31    2.33    6.33
  40 ASP   CB      14682   40.87    1.63   27.48   51.09
  41 ASP   QB      26046    2.70    0.27   -0.39    4.58
  42 ASP   CG        261  179.27    1.83  170.72  183.94
  43 ASP   C       11443  176.44    1.76  166.80  182.70
  44 CYS   N        5002  120.15    4.62  100.48  135.89
  45 CYS   H        7484    8.40    0.66    4.73   12.12
  46 CYS   CA       4290   58.16    3.37   42.45   67.64
  47 CYS   HA       6581    4.67    0.56    1.64    6.43
  48 CYS   CB       3908   32.91    6.28   17.99   62.07
  49 CYS   QB      12398    2.93    0.46   -0.83    4.69
  50 CYS   HG         54    1.91    1.45    0.25    7.39
  51 CYS   C        3017  174.86    2.06  166.73  182.73
  52 CYSS  N        5002  120.15    4.62  100.48  135.89
  53 CYSS  H        7484    8.40    0.66    4.73   12.12
  54 CYSS  CA       4290   58.16    3.37   42.45   67.64
  55 CYSS  HA       6581    4.67    0.56    1.64    6.43
  56 CYSS  CB       3908   32.91    6.28   17.99   62.07
  57 CYSS  QB      12398    2.93    0.46   -0.83    4.69
  58 CYSS  C        3017  174.86    2.06  166.73  182.73
  52 CYSD  N        5002  120.15    4.62  100.48  135.89
  53 CYSD  H        7484    8.40    0.66    4.73   12.12
  54 CYSD  CA       4290   58.16    3.37   42.45   67.64
  55 CYSD  HA       6581    4.67    0.56    1.64    6.43
  56 CYSD  CB       3908   32.91    6.28   17.99   62.07
  57 CYSD  QB      12398    2.93    0.46   -0.83    4.69
  58 CYSD  C        3017  174.86    2.06  166.73  182.73
  59 GLN   N       12160  119.87    3.63  104.10  139.55
  60 GLN   H       13319    8.22    0.59    5.18   12.04
  61 GLN   CA      11276   56.60    2.14   47.87   66.60
  62 GLN   HA      10382    4.26    0.43    1.60    6.23
  63 GLN   CB      10384   29.17    1.83   20.27   42.20
  64 GLN   QB      18062    2.04    0.26   -0.52    4.04
  65 GLN   CG       6964   33.78    1.12   21.64   41.95
  66 GLN   QG      16576    2.31    0.28   -1.08    3.66
  67 GLN   CD        722  179.67    1.37  171.70  183.54
  68 GLN   NE2      5405  111.87    1.79   92.49  124.30
  69 GLN   QE2     12705    7.13    0.45    3.59   11.11
  70 GLN   C        8091  176.36    1.96  168.09  182.22
  71 GLU   N       23315  120.69    3.50  104.54  138.60
  72 GLU   H       25070    8.34    0.60    4.24   12.17
  73 GLU   CA      21351   57.35    2.09   44.35   64.60
  74 GLU   HA      19326    4.25    0.41    1.77    6.29
  75 GLU   CB      19704   30.01    1.73   18.71   42.33
  76 GLU   QB      33544    2.02    0.21    0.34    3.44
  77 GLU   CG      13047   36.10    1.22   25.50   50.28
  78 GLU   QG      30738    2.27    0.21    0.45    3.83
  79 GLU   CD        285  182.58    1.97  173.41  189.46
  80 GLU   C       15659  176.93    1.97  166.80  183.52
  81 GLY   N       21077  109.67    3.85   94.07  162.19
  82 GLY   H       23870    8.33    0.66    3.01   12.22
  83 GLY   CA      19613   45.35    1.28   35.78   58.67
  84 GLY   QA      35400    3.94    0.38    0.86    6.43
  85 GLY   C       13923  173.92    1.87  163.27  183.16
  86 HIS   N        6491  119.62    4.02  105.00  136.48
  87 HIS   H        7180    8.24    0.69    5.24   12.39
  88 HIS   CA       6056   56.49    2.33   46.01   66.98
  89 HIS   HA       5556    4.61    0.44    1.93    8.90
  90 HIS   CB       5614   30.22    2.10   18.75   43.30
  91 HIS   QB      10044    3.08    0.38    0.18    8.70
  92 HIS   CG         78  131.48    3.31  122.67  137.19
  93 HIS   ND1       127  195.73   18.04  164.64  229.14
  94 HIS   CD2      1972  120.46    3.45  112.07  159.95
  95 HIS   HD1       265    8.78    2.70    3.79   17.20
  96 HIS   CE1      1530  137.57    2.39  104.67  144.54
  97 HIS   NE2       146  182.19   14.39  161.70  226.29
  98 HIS   HD2      3579    7.03    0.44    3.46    9.01
  99 HIS   HE1      2960    7.97    0.51    3.21   10.26
 100 HIS   C        4297  175.28    1.98  166.90  182.80
 101 ILE   N       15552  121.49    4.34   99.00  138.12
 102 ILE   H       17061    8.28    0.69    3.43   11.69
 103 ILE   CA      14359   61.63    2.70   51.15   71.70
 104 ILE   HA      13155    4.18    0.56    1.32    6.36
 105 ILE   CB      13240   38.63    2.03   20.94   51.88
 106 ILE   HB      12273    1.79    0.29   -1.28    3.87
 107 ILE   QG2     11613    0.78    0.27   -1.14    1.87
 108 ILE   CG2      9314   17.54    1.40    3.45   29.80
 109 ILE   CG1      8674   27.74    1.75   12.90   39.05
 110 ILE   QG1     21454    1.24    0.40   -2.38    2.99
 111 ILE   QD1     11655    0.68    0.29   -1.08    2.82
 112 ILE   CD1      9372   13.47    1.68    2.70   29.60
 113 ILE   C       10549  175.89    1.95  167.00  183.40
 114 LEU   N       25415  121.86    3.95   40.20  144.55
 115 LEU   H       27908    8.22    0.65    3.01   13.22
 116 LEU   CA      23341   55.66    2.14   46.36   65.83
 117 LEU   HA      21401    4.32    0.47    1.93    6.24
 118 LEU   CB      21632   42.30    1.88   26.40   53.70
 119 LEU   QB      37742    1.58    0.35   -1.29    3.18
 120 LEU   CG      13488   26.80    1.14   15.57   39.56
 121 LEU   HG      17160    1.51    0.33   -1.06    3.90
 122 LEU   CD1     14930   24.69    1.61   10.95   31.83
 123 LEU   CD2     14119   24.10    1.69   11.71   30.40
 124 LEU   QQD     37332    0.75    0.28   -1.73    2.78
 125 LEU   C       17014  177.01    2.00  167.49  189.78
 126 LYS   N       21616  121.08    3.80  101.10  140.30
 127 LYS   H       24404    8.19    0.61    5.09   12.03
 128 LYS   CA      19525   56.96    2.20   46.60   63.38
 129 LYS   HA      18848    4.26    0.44    1.30    6.17
 130 LYS   CB      18031   32.78    1.78   21.19   46.60
 131 LYS   QB      32472    1.77    0.26   -0.97    4.05
 132 LYS   CG      11457   24.93    1.14   18.20   36.22
 133 LYS   QG      28622    1.37    0.27   -1.16    2.99
 134 LYS   CD      10865   28.96    1.15   21.20   42.26
 135 LYS   QD      24692    1.61    0.23   -1.68    8.50
 136 LYS   CE      10484   41.91    0.81   30.48   52.20
 137 LYS   QE      24241    2.92    0.19    1.24    4.55
 138 LYS   NZ         13   33.96    3.04   31.00   43.69
 139 LYS   QZ        665    7.42    0.64    2.41    9.90
 140 LYS   C       14049  176.68    1.97  167.21  185.00
 141 MET   N        6153  120.11    3.57   87.60  135.66
 142 MET   H        6682    8.26    0.60    4.87   12.46
 143 MET   CA       5905   56.13    2.25   45.50   66.56
 144 MET   HA       5334    4.41    0.48    1.13    6.35
 145 MET   CB       5345   32.99    2.23   20.98   46.46
 146 MET   QB       9182    2.02    0.34   -1.05    3.87
 147 MET   CG       3296   32.04    1.26   20.46   38.58
 148 MET   QG       8366    2.42    0.37   -0.36    4.40
 149 MET   QE       2864    1.88    0.47   -0.21   17.06
 150 MET   CE       2326   17.17    1.93    0.00   40.77
 151 MET   C        4177  176.21    2.09  167.40  183.16
 152 PHE   N       10889  120.49    4.14  102.20  139.02
 153 PHE   H       12093    8.36    0.72    4.81   12.18
 154 PHE   CA       9953   58.13    2.56   47.31   69.82
 155 PHE   HA       9229    4.62    0.57    1.78    6.57
 156 PHE   CB       9220   39.94    2.10   25.52   48.53
 157 PHE   QB      16823    2.98    0.38    0.17    4.46
 158 PHE   QD      12864    7.06    0.30    4.72    8.15
 159 PHE   QE      11370    7.09    0.32    4.10    8.80
 160 PHE   CG        106  138.37    2.34  128.30  152.84
 161 PHE   CD1      3559  131.56    1.20  118.50  138.70
 162 PHE   CE1      3041  130.67    1.42  114.75  135.60
 163 PHE   CZ       2264  129.23    1.54  116.46  138.60
 164 PHE   HZ       4476    7.00    0.42    4.53    9.50
 165 PHE   CE2      1933  130.77    1.19  118.00  139.70
 166 PHE   CD2      2237  131.62    1.13  118.50  138.70
 167 PHE   C        7223  175.47    1.99  166.85  183.77
 168 PRO   N         268  134.01    6.59  111.56  145.26
 169 PRO   CA      10935   63.33    1.55   50.12   70.67
 170 PRO   HA      10331    4.40    0.33    1.63    6.05
 171 PRO   CB      10092   31.85    1.18   24.69   43.70
 172 PRO   QB      18774    2.04    0.35   -1.07    4.02
 173 PRO   CG       6815   27.21    1.08   18.28   33.90
 174 PRO   QG      16484    1.92    0.32   -0.90    4.42
 175 PRO   CD       6862   50.35    0.98   40.05   58.30
 176 PRO   QD      17320    3.64    0.37   -0.26    5.36
 177 PRO   C        7601  176.73    1.53  168.43  182.30
 178 SER   N       18113  116.29    3.58  100.85  133.68
 179 SER   H       20372    8.28    0.59    3.76   13.13
 180 SER   CA      17035   58.75    2.10   45.13   68.40
 181 SER   HA      16045    4.48    0.41    1.66    6.44
 182 SER   CB      15521   63.80    1.49   52.61   73.90
 183 SER   QB      27739    3.87    0.27    1.51    5.41
 184 SER   HG        237    5.32    1.03    0.00    8.97
 185 SER   C       12056  174.69    1.75  164.47  184.88
 186 THR   N       16232  115.45    4.75   95.77  138.27
 187 THR   H       18197    8.24    0.62    5.54   11.73
 188 THR   CA      14780   62.23    2.62   51.61   72.80
 189 THR   HA      14031    4.46    0.48    0.87    6.36
 190 THR   CB      13496   69.70    1.69   33.00   80.22
 191 THR   HB      12758    4.17    0.33    0.92    8.35
 192 THR   QG2     12658    1.14    0.23   -1.19    4.07
 193 THR   HG1       409    4.98    1.57    0.32    8.21
 194 THR   CG2      9119   21.56    1.11   11.70   36.73
 195 THR   C       10495  174.58    1.77  165.50  184.43
 196 TRP   N        3268  121.64    4.16  106.44  138.11
 197 TRP   H        3855    8.30    0.79    4.49   11.67
 198 TRP   CA       2972   57.66    2.56   44.69   69.76
 199 TRP   HA       2930    4.68    0.52    2.28    6.52
 200 TRP   CB       2743   29.99    2.02   21.10   43.02
 201 TRP   QB       5344    3.16    0.36    0.42    4.54
 202 TRP   CG        103  110.65    1.88  105.30  116.53
 203 TRP   CD1      1238  126.47    1.93  108.45  132.35
 204 TRP   CD2        79  127.48    1.40  120.20  130.10
 205 TRP   CE3      1056  120.51    1.72  111.86  137.60
 206 TRP   CE2        70  138.63    6.80  118.50  177.71
 207 TRP   NE1      1861  129.34    2.05  107.64  139.20
 208 TRP   HD1      2432    7.15    0.35    4.90   10.75
 209 TRP   HE3      2180    7.32    0.40    4.89    8.79
 210 TRP   CZ3      1057  121.41    1.57  113.32  138.39
 211 TRP   CZ2      1171  114.23    1.53   81.81  129.97
 212 TRP   HE1      2601   10.10    0.56    5.52   12.92
 213 TRP   HZ3      2096    6.87    0.40    3.88    8.90
 214 TRP   CH2      1094  123.81    1.82   91.62  131.54
 215 TRP   HZ2      2298    7.29    0.32    4.90    8.27
 216 TRP   HH2      2128    6.99    0.39    4.53   10.90
 217 TRP   C        2101  176.15    2.02  168.17  181.89
 218 TYR   N        8784  120.62    4.26  100.09  144.96
 219 TYR   H       10196    8.32    0.74    4.16   11.98
 220 TYR   CA       8004   58.13    2.55   49.08   65.99
 221 TYR   HA       7920    4.63    0.56    1.20    6.73
 222 TYR   CB       7338   39.30    2.15   28.82   57.73
 223 TYR   QB      14469    2.88    0.38   -0.19    4.70
 224 TYR   QD      11876    6.94    0.30    4.20    8.53
 225 TYR   QE      11433    6.71    0.23    2.78    8.50
 226 TYR   CG         95  129.76    5.25  117.70  174.59
 227 TYR   CD1      3221  132.76    1.25  116.44  138.65
 228 TYR   CE1      3194  117.93    1.22  110.70  134.01
 229 TYR   CZ         79  156.63    2.11  153.54  162.70
 230 TYR   CE2      1969  117.92    1.32  113.10  134.01
 231 TYR   CD2      1976  132.72    1.45  113.00  136.70
 232 TYR   HH        116    9.30    1.42    5.99   13.75
 233 TYR   C        5595  175.41    1.99  167.86  182.92
 234 VAL   N       20023  121.13    4.57   97.95  143.29
 235 VAL   H       21929    8.29    0.68    3.98   12.59
 236 VAL   CA      18322   62.48    2.88   50.16   70.02
 237 VAL   HA      16989    4.19    0.58    0.97    6.30
 238 VAL   CB      16925   32.72    1.80   20.55   45.33
 239 VAL   HB      15883    1.99    0.32   -0.62    3.32
 240 VAL   CG1     11973   21.51    1.38   13.53   32.27
 241 VAL   CG2     11411   21.29    1.57   13.58   30.46
 242 VAL   QQG     30606    0.82    0.27   -2.32    2.78
 243 VAL   C       13289  175.66    1.90  165.65  183.69
 244 DA    P          61   -4.43    8.35  -45.29    0.94
 245 DA    C5'        22   68.24    0.53   67.41   69.71
 246 DA    Q5'       252    4.04    0.23    2.91    4.55
 247 DA    C4'        29   87.40    0.56   86.10   88.71
 248 DA    H4'       218    4.31    0.31    2.08    4.90
 249 DA    C3'        75   78.71    1.28   72.71   81.69
 250 DA    H3'       281    4.95    0.14    4.47    5.50
 251 DA    C2'        79   40.47    0.85   36.23   42.93
 252 DA    Q2'       564    2.70    0.20    1.64    3.34
 253 DA    C1'        79   85.48    0.60   82.90   86.27
 254 DA    H1'       282    6.07    0.24    5.19    6.58
 255 DA    N3          2  216.35    0.07  216.30  216.40
 256 DA    C2         73  155.08    0.68  153.10  155.69
 257 DA    H2        257    7.65    0.38    6.37    8.53
 258 DA    N1          2  226.10    1.27  225.20  227.00
 259 DA    N6          8   80.15    1.35   77.40   81.70
 260 DA    Q6         73    6.80    0.79    5.62    8.23
 261 DA    N7          2  233.80    0.42  233.50  234.10
 262 DA    C8         79  141.70    0.57  139.00  142.70
 263 DA    H8        281    8.18    0.18    7.21    8.69
 264 A     P          36   -3.41    1.05   -4.26   -0.66
 265 A     C5'       120   64.37    3.56   51.14   68.94
 266 A     Q5'       367    4.24    0.21    3.51    4.68
 267 A     C4'       135   81.68    2.71   71.99   87.42
 268 A     H4'       247    4.46    0.14    3.70    5.29
 269 A     C3'       139   72.53    2.82   62.84   78.23
 270 A     H3'       283    4.60    0.18    4.10    5.42
 271 A     C2'       155   74.54    2.35   65.25   79.70
 272 A     H2'       302    4.59    0.18    4.01    5.57
 273 A     HO2'        4    6.82    0.10    6.74    6.96
 274 A     C1'       221   90.99    1.95   84.40   93.90
 275 A     H1'       311    5.87    0.19    4.98    6.35
 276 A     N9         52  170.30    1.51  166.90  173.60
 277 A     C4          7  147.02    0.86  146.19  148.60
 278 A     N3         49  215.53    3.55  211.55  224.60
 279 A     C2        216  152.95    1.78  148.30  157.60
 280 A     H2        311    7.60    0.41    6.40    8.67
 281 A     N1         54  222.44    3.50  210.50  227.00
 282 A     C6          7  155.32    0.20  155.10  155.62
 283 A     N6         41   81.62    2.56   75.52   87.30
 284 A     Q6        164    7.09    0.65    5.24    8.80
 285 A     C5          8  111.92   18.44   66.28  118.90
 286 A     N7         29  230.78    1.90  226.70  235.80
 287 A     C8        219  139.19    1.79  135.10  143.18
 288 A     H8        312    7.97    0.24    7.18    8.78
 289 DC    P          63    0.76   13.63   -9.41   52.72
 290 DC    C5'        21   65.52    4.43   47.77   68.40
 291 DC    Q5'       290    4.01    0.26    2.57    4.66
 292 DC    C4'        22   86.28    1.30   83.93   88.39
 293 DC    H4'       252    4.12    0.36    1.58    4.83
 294 DC    C3'        71   77.36    1.70   71.90   80.00
 295 DC    H3'       320    4.75    0.17    4.16    5.28
 296 DC    C2'        71   40.72    0.72   37.73   42.27
 297 DC    Q2'       645    2.23    0.21    1.21    2.82
 298 DC    C1'        83   87.66    0.89   85.10   88.53
 299 DC    H1'       325    5.92    0.29    5.17    6.57
 300 DC    N4          9   97.44    1.07   95.10   98.60
 301 DC    Q4        239    7.42    0.84    5.50    9.14
 302 DC    C5         81   98.73    0.41   97.36   99.55
 303 DC    H5        326    5.61    0.32    4.52    6.39
 304 DC    C6         78  143.35    0.62  141.57  144.70
 305 DC    H6        326    7.52    0.24    6.35    8.31
 306 C     P          58   -3.89    1.05   -4.99   -0.79
 307 C     C5'       175   63.51    3.11   50.26   70.25
 308 C     Q5'       471    4.19    0.27    2.70    4.64
 309 C     C4'       199   81.38    2.53   71.83   86.80
 310 C     H4'       323    4.32    0.16    3.61    4.65
 311 C     C3'       212   71.60    3.03   59.84   82.15
 312 C     H3'       383    4.40    0.17    3.86    5.06
 313 C     C2'       230   74.60    2.69   65.07   84.99
 314 C     H2'       422    4.33    0.21    3.83    4.93
 315 C     HO2'        9    6.74    0.19    6.28    6.91
 316 C     C1'       276   92.15    1.86   86.66   95.80
 317 C     H1'       437    5.55    0.18    4.38    6.23
 318 C     N1         68  152.20    4.54  149.10  178.83
 319 C     C2         16  156.29    0.73  154.30  157.61
 320 C     N3         55  188.34   13.44  164.11  199.10
 321 C     C4         30  167.12    1.36  165.43  169.00
 322 C     N4        107   98.06    1.73   93.90  102.62
 323 C     Q4        555    7.61    0.66    5.23    8.96
 324 C     C5        272   96.76    1.63   90.93   99.96
 325 C     H5        451    5.45    0.26    4.89    6.35
 326 C     C6        280  140.59    1.65  134.20  145.02
 327 C     H6        449    7.67    0.21    6.99    8.46
 328 DG    P          69   -0.58   11.66  -20.92   47.10
 329 DG    C5'        22   67.31    1.64   64.11   69.20
 330 DG    Q5'       335    4.07    0.21    2.90    4.52
 331 DG    C4'        25   87.34    1.04   85.44   89.40
 332 DG    H4'       280    4.32    0.18    3.60    5.00
 333 DG    C3'        73   78.07    1.81   72.30   80.04
 334 DG    H3'       348    4.91    0.15    4.21    5.37
 335 DG    C2'        74   40.39    1.06   39.19   44.38
 336 DG    Q2'       700    2.63    0.21    1.16    3.75
 337 DG    C1'        77   85.47    0.77   83.66   87.51
 338 DG    H1'       351    5.87    0.26    5.14    6.50
 339 DG    N2          4   75.38    0.22   75.10   75.60
 340 DG    H21        38    8.10    1.40    5.26   10.48
 341 DG    H22        36    7.18    1.13    5.24    9.18
 342 DG    Q2         74    7.65    1.28    5.24   10.48
 343 DG    N1          9  147.04    0.28  146.70  147.70
 344 DG    H1        182   12.53    0.67   10.17   13.63
 345 DG    N7          3  236.93    0.06  236.90  237.00
 346 DG    C8         75  138.92    0.88  136.10  139.89
 347 DG    H8        350    7.80    0.21    6.48    8.44
 348 G     P          64   -3.43    1.02   -4.90   -0.50
 349 G     C5'       196   64.44    3.90   50.36   71.13
 350 G     Q5'       611    4.22    0.19    3.63    4.65
 351 G     C4'       223   81.55    2.85   72.08   87.10
 352 G     H4'       400    4.41    0.15    3.46    4.85
 353 G     C3'       236   72.37    2.90   62.41   81.00
 354 G     H3'       467    4.52    0.23    3.80    5.66
 355 G     C2'       263   73.98    2.64   64.74   79.20
 356 G     H2'       509    4.55    0.22    3.26    5.05
 357 G     HO2'        8    6.85    0.19    6.45    7.07
 358 G     C1'       326   90.90    2.01   84.00   94.56
 359 G     H1'       520    5.61    0.36    3.61    6.14
 360 G     N9        102  169.13    1.61  164.15  172.81
 361 G     C4         11  149.86    1.03  148.90  151.60
 362 G     C2         16  155.34    0.93  154.29  157.03
 363 G     N2         42   74.66    1.72   70.81   77.85
 364 G     Q2        230    6.81    0.84    4.71    8.98
 365 G     N1        239  146.67    3.41  127.31  153.36
 366 G     H1        392   12.39    1.00    6.91   13.73
 367 G     C6         40  160.25    1.21  158.10  162.39
 368 G     C5         20  116.14    0.32  115.10  116.60
 369 G     N7         50  234.13    1.77  230.70  238.06
 370 G     C8        340  136.45    2.00  132.28  143.00
 371 G     H8        530    7.59    0.34    6.64    8.46
 372 DT    P          60    0.75   11.23   -4.39   47.79
 373 DT    C5'        19   66.71    1.34   63.32   68.40
 374 DT    Q5'       249    3.99    0.26    2.73    4.61
 375 DT    C4'        21   86.19    0.92   84.60   88.49
 376 DT    H4'       237    4.10    0.31    2.00    4.61
 377 DT    C3'       148   77.53    1.54   73.35   79.90
 378 DT    H3'       389    4.80    0.15    4.06    5.89
 379 DT    C2'       154   40.17    0.65   37.70   41.53
 380 DT    Q2'       791    2.25    0.20    0.78    2.84
 381 DT    C1'       154   87.16    0.73   84.84   87.89
 382 DT    H1'       395    5.96    0.26    4.69    6.62
 383 DT    N3         16  159.32    0.75  158.40  160.50
 384 DT    H3        159   13.40    0.86   10.42   14.46
 385 DT    C5          7   14.44    0.10   14.30   14.55
 386 DT    C7         20   14.49    0.16   14.20   14.80
 387 DT    Q7        247    1.56    0.23    0.65    2.03
 388 DT    C6        160  139.36    0.49  137.20  140.10
 389 DT    H6        395    7.36    0.29    4.39    8.33
 390 U     P          40   -3.70    1.15   -4.81   -0.82
 391 U     C5'       124   63.81    3.14   50.51   69.96
 392 U     Q5'       341    4.21    0.23    3.13    4.72
 393 U     C4'       151   81.87    2.58   72.07   94.42
 394 U     H4'       238    4.38    0.14    3.74    4.65
 395 U     C3'       146   72.45    2.77   62.26   79.10
 396 U     H3'       269    4.48    0.16    3.71    4.95
 397 U     C2'       174   74.20    2.09   65.21   83.00
 398 U     H2'       301    4.39    0.21    3.73    5.05
 399 U     HO2'        7    6.83    0.09    6.67    6.94
 400 U     C1'       221   91.57    2.03   86.76   94.65
 401 U     H1'       313    5.60    0.18    5.11    6.14
 402 U     N1         56  146.32    2.56  143.50  162.10
 403 U     C2         23  151.13    0.97  149.90  153.13
 404 U     N3        133  160.83    2.28  154.50  165.28
 405 U     H3        200   13.16    1.09   10.57   14.76
 406 U     C4         36  167.04    1.61  164.02  169.70
 407 U     C5        208  102.82    1.81   96.42  107.20
 408 U     H5        331    5.45    0.28    4.82    6.29
 409 U     C6        214  141.02    1.99  134.31  145.70
 410 U     H6        328    7.76    0.18    7.12    8.46


SPECTRUM NOESY H1 H2
 0.900 H1:H_A* ~4.0 H2:H_A*
 0.800 H1:H_A* ~4.5 H2:H_A*
 0.700 H1:H_A* ~5.0 H2:H_A*
 0.600 H1:H_A* ~5.5 H2:H_A*
 0.500 H1:H_A* ~6.0 H2:H_A*

SPECTRUM COSY H1 H2
 0.980 H1:H2:H_A*
 0.980 H1:H_A* * H2:H_A*
 0.980 H1:H_A* * * H2:H_A*

SPECTRUM TOCSY H1 H2
 0.980 H1:H2:H_A*
 0.980 H1:H_A* * H2:H_A*
 0.980 H1:H_A* * * H2:H_A*
 0.980 H1:H_AMI N_AM* C_ALI C_ALI H2:H_ALI
 0.980 H1:H_ALI C_ALI C_ALI N_AM* H2:H_AMI
 0.980 H1:H_ALI C_ALI C_ALI C_ALI N_AMO H2:H_AMI
 0.980 H2:H_ALI C_ALI C_ALI C_ALI N_AMO H1:H_AMI
 0.980 H1:H_A* C_A* C_A* (H_A*) C_A* H2:H_A*
 0.980 H1:H_AMI N_AM* C_ALI C_ALI (H_ALI) C_ALI H2:H_ALI
 0.980 H2:H_AMI N_AM* C_ALI C_ALI (H_ALI) C_ALI H1:H_ALI
 0.980 H1:H_A* C_A* C_A* (H_A*) C_A* (H_A*) C_A* H2:H_A*
 0.800 H1:H_ALI C_ALI C_ALI (H_ALI) C_ALI (H_ALI) C_ALI N_AMI H2:H_AMI
 0.800 H2:H_ALI C_ALI C_ALI (H_ALI) C_ALI (H_ALI) C_ALI N_AMI H1:H_AMI
 0.300 H1:H_AMI N_AMI C_ALI C_ALI (H_ALI) C_ALI (H_ALI) C_ALI N_AMI H2:H_AMI
 0.800 H1:H_A* C_A* C_A* (H_A*) C_A* (H_A*) C_A* (H_A*) C_A* H2:H_A*
 0.800 H1:H_ALI C_ALI C_ALI (H_ALI) C_ALI (H_ALI) C_ALI (H_ALI) N_AMO H2:H_AMI
 0.800 H2:H_ALI C_ALI C_ALI (H_ALI) C_ALI (H_ALI) C_ALI (H_ALI) N_AMO H1:H_AMI
 0.300 H1:H_ALI C_ALI C_ALI (H_ALI) C_ALI (H_ALI) C_ALI (H_ALI) C_ALI N_AM* H2:H_AMI
 0.300 H2:H_ALI C_ALI C_ALI (H_ALI) C_ALI (H_ALI) C_ALI (H_ALI) C_ALI N_AM* H1:H_AMI

SPECTRUM C13HSQC C H
 0.980 C:C_A* H:H_A*

SPECTRUM C13HSQCPOS C H
 0.980 C* C:C_A* (C*) (C*) H:H_A*
 0.980 C_A* C:C_A* (H*) (H*) H:H_A*
 0.980 C_A* C:C_A* (H*) (N*) H:H_A*
 0.980 C* C:C* (H*) (O*) H:H*
 0.980 C* C:C* (H*) (S*) H:H*
 0.980 C* C:C_ARO (H*) H:H_A*
 0.980 C* C:C_ARO (N*) H:H_A*
 0.980 C_BYL C:C_A* (C*) (N*) H:H_A*
 0.980 C_BYL C:C_A* (C*) (H*) H:H_A*
 0.980 C_BYL C:C_A* (C*) (O*) H:H_A*
 0.980 C_BYL C:C_ARO (C*) H:H_A*

SPECTRUM C13HSQCNEG C H
 0.980 C_A* C:C_A* (C_A*) (N*) H:H_A*
 0.980 C_A* C:C_A* (C_A*) (H*) H:H_A*
 0.980 C_A* C:C_A* (C_A*) (O*) H:H_A*
 0.980 C_A* C:C_ARO (C_A*) H:H_A*
 0.980 N* C:C_ARO (N*) H:H_A*
 0.980 H* C:C_A* (S*) (H*) H:H_A*
 0.980 C_BYL C:C_A* (H*) (H*) H:H_A*
 0.980 C_BYL C:C_A* (H*) (N*) H:H_A*

SPECTRUM N15HSQC N H
 0.980 N:N_AM* H:H_AMI

SPECTRUM N15NOESY H HN N
 0.900 N:N_AM* HN:H_AMI ~4.0 H:H_*
 0.800 N:N_AM* HN:H_AMI ~4.5 H:H_*
 0.700 N:N_AM* HN:H_AMI ~5.0 H:H_*
 0.600 N:N_AM* HN:H_AMI ~5.5 H:H_*
 0.500 N:N_AM* HN:H_AMI ~6.0 H:H_*

SPECTRUM N15NOESYN15HSQC N2 H1 N1
 0.900 N1:N_AM* H1:H_AMI ~4.0 H_AMI N2:N_AM*
 0.800 N1:N_AM* H1:H_AMI ~4.5 H_AMI N2:N_AM*
 0.700 N1:N_AM* H1:H_AMI ~5.0 H_AMI N2:N_AM*
 0.600 N1:N_AM* H1:H_AMI ~5.5 H_AMI N2:N_AM*
 0.500 N1:N_AM* H1:H_AMI ~6.0 H_AMI N2:N_AM*

SPECTRUM N15NOESYC13HSQC C HN N
 0.900 N:N_AM* HN:H_AMI ~4.0 H_A* C:C_A*
 0.800 N:N_AM* HN:H_AMI ~4.5 H_A* C:C_A*
 0.700 N:N_AM* HN:H_AMI ~5.0 H_A* C:C_A*
 0.600 N:N_AM* HN:H_AMI ~5.5 H_A* C:C_A*
 0.500 N:N_AM* HN:H_AMI ~6.0 H_A* C:C_A*

SPECTRUM C13NOESYN15HSQC N HC C
 0.900 N:N_AM* H_AMI ~4.0 HC:H_A* C:C_A*
 0.800 N:N_AM* H_AMI ~4.5 HC:H_A* C:C_A*
 0.700 N:N_AM* H_AMI ~5.0 HC:H_A* C:C_A*
 0.600 N:N_AM* H_AMI ~5.5 HC:H_A* C:C_A*
 0.500 N:N_AM* H_AMI ~6.0 HC:H_A* C:C_A*

SPECTRUM C13NOESYC13HSQC C2 H1 C1
 0.900 C2:C_A* H_A* ~4.0 H1:H_A* C1:C_A*
 0.800 C2:C_A* H_A* ~4.5 H1:H_A* C1:C_A*
 0.700 C2:C_A* H_A* ~5.0 H1:H_A* C1:C_A*
 0.600 C2:C_A* H_A* ~5.5 H1:H_A* C1:C_A*
 0.500 C2:C_A* H_A* ~6.0 H1:H_A* C1:C_A*

SPECTRUM C13NOESY H HC C
 0.900 C:C_A* HC:H_A* ~4.0 H:H_*
 0.800 C:C_A* HC:H_A* ~4.5 H:H_*
 0.700 C:C_A* HC:H_A* ~5.0 H:H_*
 0.600 C:C_A* HC:H_A* ~5.5 H:H_*
 0.500 C:C_A* HC:H_A* ~6.0 H:H_*

SPECTRUM C13NOESY2D H HC
 0.900 C_A* HC:H_A* ~4.0 H:H_*
 0.800 C_A* HC:H_A* ~4.5 H:H_*
 0.700 C_A* HC:H_A* ~5.0 H:H_*
 0.600 C_A* HC:H_A* ~5.5 H:H_*
 0.500 C_A* HC:H_A* ~6.0 H:H_*

SPECTRUM CCNOESY3D C1 C2 H1
 0.900 C1:C_A* H1:H_A* ~4.0 H_A* C2:C_A*
 0.800 C1:C_A* H1:H_A* ~4.5 H_A* C2:C_A*
 0.700 C1:C_A* H1:H_A* ~5.0 H_A* C2:C_A*
 0.600 C1:C_A* H1:H_A* ~5.5 H_A* C2:C_A*
 0.500 C1:C_A* H1:H_A* ~6.0 H_A* C2:C_A*

SPECTRUM CCNOESY H1 H2 C2 C1
 0.900 C1:C_A* H1:H_A* ~4.0 H2:H_A* C2:C_A*
 0.800 C1:C_A* H1:H_A* ~4.5 H2:H_A* C2:C_A*
 0.700 C1:C_A* H1:H_A* ~5.0 H2:H_A* C2:C_A*
 0.600 C1:C_A* H1:H_A* ~5.5 H2:H_A* C2:C_A*
 0.500 C1:C_A* H1:H_A* ~6.0 H2:H_A* C2:C_A*

SPECTRUM NNNOESY H1 H2 N2 N1
 0.900 N1:N_AM* H1:H_A* ~4.0 H2:H_A* N2:N_AM*
 0.800 N1:N_AM* H1:H_A* ~4.5 H2:H_A* N2:N_AM*
 0.700 N1:N_AM* H1:H_A* ~5.0 H2:H_A* N2:N_AM*
 0.600 N1:N_AM* H1:H_A* ~5.5 H2:H_A* N2:N_AM*
 0.500 N1:N_AM* H1:H_A* ~6.0 H2:H_A* N2:N_AM*

SPECTRUM NCNOESY HC HN N C
 0.900 N:N_AM* HN:H_A* ~4.0 HC:H_A* C:C_A*
 0.800 N:N_AM* HN:H_A* ~4.5 HC:H_A* C:C_A*
 0.700 N:N_AM* HN:H_A* ~5.0 HC:H_A* C:C_A*
 0.600 N:N_AM* HN:H_A* ~5.5 HC:H_A* C:C_A*
 0.500 N:N_AM* HN:H_A* ~6.0 HC:H_A* C:C_A*

SPECTRUM HNHB HN N H
 0.980 HN:H:H_AMI N:N_AM*
 0.980 HN:H_AMI N:N_AM* H:H_AMI
 0.980 HN:H_AMI N:N_AM* C_A* N_AM* H:H_AMI
 0.980 HN:H_AMI N:N_AM* C_VIN C_A* H:H_A*
 0.980 HN:H_AMI N:N_AMI C_ALI C_ALI H:H_ALI

SPECTRUM HNHA HN N H
 0.980 HN:H_A* N:N_AM* C_A* H:H_A*
 0.980 HN:H_A* N:N_AM* C_BYL C_A* H:H_A*

SPECTRUM N15TOCSY HN N H
 0.980 HN:H:H_AMI N:N_AM*
 0.980 HN:H_AMI N:N_AM* H:H_AMI
 0.980 HN:H_AMI N:N_AM* C_* H:H_A*
 0.980 HN:H_AMI N:N_AM* C_ALI C_ALI H:H_ALI
 0.010 HN:H_AMI N:N_AM* C_ALI C_ALI (H_ALI) C_ALI H:H_ALI

SPECTRUM HCCHTOCSY HC C H
 0.980 HC:H:H_A* C:C_A*
 0.980 HC:H_A* C:C_A* H:H_A*
 0.980 HC:H_A* C:C_A* C_A* H:H_A*
 0.800 HC:H_A* C:C_A* C_A* C_A* H:H_A*
 0.800 HC:H_ARO C:C_ARO C_ARO C_ARO C_ARO C_ARO H:H_ARO
 0.300 HC:H_A* C:C_A* C_A* C_A* C_A* H:H_A*
 0.300 HC:H_A* C:C_A* C_A* C_A* C_A* C_A* H:H_A*

SPECTRUM HCCHCOSY HC C H
 0.980 HC:H:H_A* C:C_A*
 0.980 HC:H_A* C:C_A* H:H_A*
 0.980 HC:H_A* C:C_A* C_A* H:H_A*

SPECTRUM CCHTOCSY H1 C1 C2
 0.980 H1:H_A* C1:C2:C_A*
 0.980 H1:H_A* C1:C_A* C2:C_A*
 0.800 H1:H_A* C1:C_A* C_A* C2:C_A*
 0.300 H1:H_A* C1:C_A* C_A* C_A* C2:C_A*
 0.300 H1:H_A* C1:C_A* C_A* C_A* C_A* C2:C_A*

SPECTRUM CCHCOSY H1 C1 C2
 0.980 H1:H_A* C1:C2:C_A*
 0.980 H1:H_A* C1:C_A* C2:C_A*

SPECTRUM HCCH4D H1 C1 C2 H2
 0.980 H1:H2:H_A* C1:C2:C_A*
 0.980 H1:H_A* C1:C2:C_A* H2:H_A*
 0.980 H1:H_A* C1:C_A* C2:C_A* H2:H_A*
 0.980 H1:H_A* C1:C_A* H_A* C2:C_A* H2:H_A*
 0.800 H1:H_A* C1:C_A* C_A* C2:C_A* H2:H_A*
 0.300 H1:H_A* C1:C_A* C_A* C_A* C2:C_A* H2:H_A*
 0.300 H1:H_A* C1:C_A* C_A* C_A* C_A* C2:C_A* H2:H_A*

SPECTRUM HCcCH H1 H2 C2 C1
 1.000 H1:H_ALI C1:C_ALI C_ALI C2:C_ALI H2:H_ALI

SPECTRUM HNcoHA H HN N
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI H:H_ALI

SPECTRUM HNCA HN N C
 0.980 HN:H_AMI N:N_AM* C:C_ALI C_BYL
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C:C_ALI

SPECTRUM iHNCA HN N C
 0.980 HN:H_AMI N:N_AM* C:C_ALI C_BYL

SPECTRUM HNcoCA HN N C
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C:C_ALI

SPECTRUM HNcaCO HN N C
 0.800 HN:H_AMI N:N_AMI (C_ALI) C:C_BYL
 0.980 HN:H_AMI N:N_AMI C_ALI C:C_BYL

SPECTRUM HNCO HN N C
 0.980 HN:H_AMI N:N_AMI C:C_BYL C_ALI N_AMI

SPECTRUM CACO CA CO
 0.980 N_AMI CA:C_ALI CO:C_BYL

SPECTRUM HCACO HC C CO
 0.980 HC:H_ALI C:C_ALI CO:C_BYL

SPECTRUM HCAcoN HC C N
 0.980 HC:H_ALI C:C_ALI C_BYL N:N_AMI

SPECTRUM CBCANH HN N C
 0.980 HN:H_AMI N:N_AM* (C_BYL) C:C_ALI
 0.980 HN:H_AMI N:N_AM* (C_BYL) C_ALI C:C_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C:C_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C:C_ALI

SPECTRUM CBCANHPOS HN N C
 0.980 HN:H_AMI N:N_AM* (C_BYL) C:C_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C:C_ALI

SPECTRUM CBCANHNEG HN N C
 0.980 HN:H_AMI N:N_AM* (C_BYL) C_ALI C:C_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C:C_ALI

SPECTRUM iCBCANH HN N C
 0.980 HN:H_AMI N:N_AMI (C_BYL) C:C_ALI
 0.980 HN:H_AMI N:N_AMI (C_BYL) C_ALI C:C_ALI

SPECTRUM CBCACOcaHA C CO HA
 0.980 HA:H_ALI C:C_ALI CO:C_BYL
 0.980 HA:H_ALI C_ALI (CO:C_BYL) C:C_ALI

SPECTRUM CBCAcoNH HN N C
 0.980 HN:H_AMI N:N_AMI C_BYL C:C_ALI N_AMI
 0.980 HN:H_AMI N:N_AMI C_BYL C_ALI (N_AMI) C:C_ALI

SPECTRUM HBHAcoNH HN N H
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI H:H_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI H:H_ALI

SPECTRUM HcaNH H N HN
 0.980 H:H_A* C_A* N:N_AM* HN:H_AMI
 0.800 H:H_ALI C_ALI C_BYL N:N_AMI HN:H_AMI

SPECTRUM hNcaNH H1 N1 N2
 0.980 H_AMI N2:N_AMI C_ALI C_BYL N1:N_AMI H1:H_AMI
 0.700 H_AMI N2:N_AMI C_BYL C_ALI N1:N_AMI H1:H_AMI

SPECTRUM HncaNH H1 N1 H2
 0.980 H2:H_AMI N_AMI C_ALI C_BYL N1:N_AMI H1:H_AMI
 0.700 H2:H_AMI N_AMI C_BYL C_ALI N1:N_AMI H1:H_AMI

SPECTRUM HNcacoNh H1 N1 N2
 0.980 H1:H_AMI N1:N_AMI C_ALI C_BYL N2:N_AMI

SPECTRUM HNcaconH H1 N1 H2
 0.980 H1:H_AMI N1:N_AMI C_ALI C_BYL N_AMI H2:H_AMI

SPECTRUM CcoNH HN N C
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C:C_ALI
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C:C_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C:C_ALI
 0.300 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C_ALI C:C_ALI
 0.300 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C_ALI C_ALI C:C_ALI
 0.200 HN:H_AMI N:N_AMI C_BYL C:C_ALI
 0.200 HN:H_AMI N:N_AMI C_BYL C_ALI C:C_ALI
 0.200 HN:H_AMI N:N_AMI C_BYL C_ALI C_ALI C:C_ALI

SPECTRUM HCcoNH HN N H
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI H:H_ALI
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI H:H_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C_ALI H:H_ALI
 0.300 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C_ALI C_ALI H:H_ALI
 0.300 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C_ALI C_ALI C_ALI H:H_ALI
 0.200 HN:H_AMI N:N_AMI C_BYL C_ALI H:H_ALI
 0.200 HN:H_AMI N:N_AMI C_BYL C_ALI C_ALI H:H_ALI
 0.200 HN:H_AMI N:N_AMI C_BYL C_ALI C_ALI C_ALI H:H_ALI

SPECTRUM HCcoNH4D HN N C HC
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C:C_ALI HC:H_ALI
 0.980 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C:C_ALI HC:H_ALI
 0.800 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C:C_ALI HC:H_ALI
 0.600 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C_ALI C:C_ALI HC:H_ALI
 0.400 HN:H_AMI N:N_AMI (C_ALI) C_BYL C_ALI C_ALI C_ALI C_ALI C:C_ALI HC:H_ALI

SPECTRUM CBHaro C H
 0.980 C:C_ALI C_VIN C_ARO H:H_ARO
 0.980 C:C_ALI C_VIN C_ARO C_ARO H:H_ARO
 0.980 C:C_ALI C_VIN C_ARO C_ARO C_ARO H:H_ARO

SPECTRUM CBHDaro C H
 0.980 C:C_ALI C_VIN C_ARO H:H_ARO

SPECTRUM CBHEaro C H
 0.980 C:C_ALI C_VIN C_ARO C_ARO H:H_ARO

SPECTRUM NCACB N CA C
 0.980 N:N_AMI CA:C:C_ALI (C_BYL)
 0.980 N:N_AMI CA:C_ALI C:C_BYL
 0.980 N:N_AMI CA:C_ALI (C_BYL) C:C_*
 0.300 N:N_AMI CA:C_ALI (C_BYL) C_ALI C:C_*

SPECTRUM NCACBCX N CB C
 0.980 N:N_AMI C_ALI (C_BYL) CB:C_ALI C:C_*
 0.980 N:N_AMI C:C_ALI (C_BYL) CB:C_ALI
 0.300 N:N_AMI C_ALI (C_BYL) CB:C:C_ALI
 0.300 N:N_AMI C_ALI (C_BYL) CB:C_ALI C_ALI C:C_*
 0.300 N:N_AMI C_ALI (C:C_BYL) CB:C_ALI

SPECTRUM NCACALI N CA C
 0.980 N:N_AMI CA:C:C_ALI (C_BYL)
 0.980 N:N_AMI CA:C_ALI (C_BYL) C:C_ALI
 0.980 N:N_AMI CA:C_ALI (C_BYL) C_ALI C:C_ALI
 0.980 N:N_AMI CA:C_ALI (C_BYL) C_ALI C_ALI C:C_ALI
 0.980 N:N_AMI CA:C_ALI (C_BYL) C_ALI C_ALI C_ALI C:C_ALI

SPECTRUM NcoCACB C1 C2 N
 0.980 C1:C_ALI C2:C_ALI C_BYL N:N_AMI C_ALI
 0.500 C2:C_ALI C1:C_ALI C_BYL N:N_AMI C_ALI
 0.500 C1:C_ALI C2:C_ALI C_ALI C_BYL N:N_AMI C_ALI

SPECTRUM CANCOCA CA N C
 0.980 CA:C_ALI N:N_AMI C_BYL C:C_ALI
 0.300 CA:C_ALI N:N_AMI C:C_BYL
 0.300 CA:C_ALI N:N_AMI C_BYL C_ALI C:C_ALI
 0.100 CA:C_ALI N:N_AMI C_BYL C_ALI C_ALI C:C_ALI

SPECTRUM CANCO C N CA
 0.980 C:C_BYL N:N_AMI CA:C_ALI C_BYL

SPECTRUM NCACO N CA C
 0.980 N:N_AMI CA:C:C_ALI
 0.980 N:N_AMI CA:C_ALI C:C_*
 0.300 N:N_AMI CA:C_ALI C_ALI C:C_*

SPECTRUM CCC C1 C2 C3
 0.800 C1:C_BYL C3:C_ALI C2:C_ALI
 0.800 C1:C_BYL C2:C_ALI C3:C_ALI
 0.700 C_BYL C3:C_ALI C2:C_ALI C1:C_ALI
 0.700 C_BYL C2:C_ALI C3:C_ALI C1:C_ALI
 0.700 C_BYL C1:C2:C_ALI C3:C_ALI
 0.700 C_BYL C1:C3:C_ALI C2:C_ALI
 0.700 C_BYL C3:C_ALI C1:C2:C_ALI
 0.700 C_BYL C2:C_ALI C1:C3:C_ALI
 0.600 C_BYL C3:C_ALI C2:C_ALI C_ALI C1:C_ALI
 0.600 C_BYL C2:C_ALI C3:C_ALI C_ALI C1:C_ALI

SPECTRUM NCACX N CA C
 0.980 N:N_AMI CA:C:C_ALI
 0.980 N:N_AMI CA:C_ALI (C_BYL) C:C_ALI
 0.800 N:N_AMI CA:C_ALI (C_BYL) C_ALI C:C_ALI
 0.600 N:N_AMI CA:C_ALI (C_BYL) C_ALI C_ALI C:C_ALI
 0.300 N:N_AMI CA:C_ALI (C_BYL) C_ALI C_ALI C_ALI C:C_ALI
 0.980 N:N_AMI CA:C_ALI C:C_BYL
 0.800 N:N_AMI CA:C_ALI C:C_*
 0.800 N:N_AMI CA:C_ALI C_ALI C:C_*
 0.600 N:N_AMI CA:C_ALI C_ALI C_ALI C:C_*
 0.300 N:N_AMI CA:C_ALI C_ALI C_ALI C_ALI C:C_*

SPECTRUM NcaCX N C
 0.980 N:N_AMI C:C_ALI
 0.980 N:N_AMI C_ALI (C_BYL) C:C_ALI
 0.800 N:N_AMI C_ALI (C_BYL) C_ALI C:C_ALI
 0.600 N:N_AMI C_ALI (C_BYL) C_ALI C_ALI C:C_ALI
 0.300 N:N_AMI C_ALI (C_BYL) C_ALI C_ALI C_ALI C:C_ALI
 0.980 N:N_AMI C_ALI C:C_BYL
 0.800 N:N_AMI C_ALI C:C_*
 0.800 N:N_AMI C_ALI C_ALI C:C_*
 0.600 N:N_AMI C_ALI C_ALI C_ALI C:C_*
 0.300 N:N_AMI C_ALI C_ALI C_ALI C_ALI C:C_*

SPECTRUM NCOCA N CO C
 0.980 N:N_AMI CO:C_BYL C:C_ALI N_AMI
 0.800 N:N_AMI CO:C_BYL C_ALI (N_AMI) C:C_ALI
 0.600 N:N_AMI CO:C_BYL C_ALI (N_AMI) C_ALI C:C_ALI

SPECTRUM NCOCX N CO C
 0.980 N:N_AMI CO:C:C_BYL
 0.980 N:N_AMI CO:C_BYL C:C_ALI
 0.800 N:N_AMI CO:C_BYL C_ALI C:C_ALI
 0.600 N:N_AMI CO:C_BYL C_ALI C_ALI C:C_ALI
 0.300 N:N_AMI CO:C_BYL C_ALI C_ALI C_ALI C:C_ALI

SPECTRUM NcoCX N C
 0.980 N:N_AMI C:C_BYL
 0.980 N:N_AMI C_BYL C:C_ALI
 0.800 N:N_AMI C_BYL C_ALI C:C_ALI
 0.600 N:N_AMI C_BYL C_ALI C_ALI C:C_ALI
 0.300 N:N_AMI C_BYL C_ALI C_ALI C_ALI C:C_ALI

SPECTRUM NCO N C
 0.980 N:N_AMI C:C_BYL

SPECTRUM NCA N C
 0.980 N:N_AMI C:C_ALI

SPECTRUM DARR C1 C2
 0.900 C1:C_* ~4.0 C2:C_*
 0.800 C1:C_* ~4.5 C2:C_*
 0.700 C1:C_* ~5.0 C2:C_*
 0.600 C1:C_* ~5.5 C2:C_*
 0.500 C1:C_* ~6.0 C2:C_*

SPECTRUM PDSD C1 C2
 0.100 C1:C_* ~6.0 C2:C_*

SPECTRUM PAIN N C
 0.100 C:C_* ~6.0 N:N_AMI

SPECTRUM DREAM C1 C2
 0.980 C1:C2:C_ALI
 0.980 C1:C_ALI C2:C_ALI
 0.800 C1:C_ALI C_ALI C2:C_ALI
 0.600 C1:C_ALI C_ALI C_ALI C2:C_ALI

SPECTRUM DARR20 C1 C2
 0.900 C1:C_BYL C2:C_ALI
 0.900 C1:C_BYL C_ALI C2:C_ALI
 0.900 C1:C_BYL C_ALI C_ALI C2:C_ALI
 0.700 N_AMI C_BYL C1:C_A* C2:C_A*
 0.400 C1:C_A* C2:C_A*
 0.900 N_AMI C_BYL C1:C_ALI C_ALI C2:C_ALI
 0.900 N_AMI C_BYL C1:C2:C_ALI
 0.300 C1:C_ALI C_ALI C2:C_ALI
 0.300 C1:C2:C_ALI C_ALI

SPECTRUM CONCACB CO N CA C
 0.980 CO:C_BYL N:N_AMI CA:C_ALI (C_BYL) C:C_*
 0.980 CO:C_BYL N:N_AMI CA:C_ALI C:C_BYL
 0.300 CO:C_BYL N:N_AMI CA:C_ALI (C_BYL) C_ALI C:C_*
 0.300 CO:C_BYL N:N_AMI CA:C:C_ALI C_BYL

SPECTRUM coNCA N CA
 0.980 C_BYL N:N_AMI CA:C_ALI C_BYL

SPECTRUM CONCA CO N CA
 0.980 CO:C_BYL N:N_AMI CA:C_ALI C_BYL

SPECTRUM caNCO N C
 0.980 C_ALI N:N_AMI C:C_BYL

SPECTRUM CANCOCX CA N CO C
 0.980 CA:C_ALI N:N_AMI CO:C_BYL C:C_ALI
 0.300 CA:C_ALI N:N_AMI CO:C_BYL C_ALI C:C_ALI
 0.100 CA:C_ALI N:N_AMI CO:C_BYL C_ALI C_ALI C:C_ALI


NMRtist © 2021-2024