diff CADDSuite-1.0.1/data/Amber/amber96-docking.ini @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0.1/data/Amber/amber96-docking.ini	Tue Nov 15 10:40:26 2011 -0500
@@ -0,0 +1,1666 @@
+; This file contains parameter needed for nonbonded ScoringComponents.
+; The parameters were converted from parm96.dat using amber2ini and all sections for bonded parameters were removed since are not needed for docking.
+; Furthermore, lennard-jones and AtomType parameters for some metal ions were obtained from the sources indicated in the comment column and added to this file.
+
+[Options]
+key:0
+@SCEE=1.2
+; please check the settings for SCEE! AMBER91/89a requires a value of 2.0 here!
+
+
+
+
+[HydrophilicTypes]
+; ignored
+;
+C   H   HO  N   NA  NB  NC  N2  NT  N2  N3  N*  O   OH  OS  P   O2 
+
+
+[HydrogenBonds]
+ver:version key:I key:J value:A value:B
+@unit_A=kcal/mol*A^12
+@unit_B=kcal/mol*A^10
+;
+;
+;  Rev  I   J      A          B
+;  --- --- --- ---------- ----------
+   1.0  HW OW     0.0000     0.0000
+
+
+[AtomTypes]
+value:ver key:type value:mass value:comment
+@unit=g/mol
+;
+;
+;   Rev Type    mass      comment
+;   --- ---- ---------- ----------------------------------
+    1.0  BR    79.90000 "bromine"
+    1.0  C     12.01000 "sp2 C carbonyl group "
+    1.0  F     19.00000 "fluorine"
+    1.0  I    126.90000 "iodine"
+    1.0  H      1.00800 "H bonded to nitrogen atoms"
+    1.0  IM    35.45000 "assumed to be Cl-"
+    1.0  IP    22.99000 "assumed to be Na+"
+    1.0  IB   131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)"
+    1.0  N     14.01000 "sp2 nitrogen in amide groups"
+    1.0  O     16.00000 "carbonyl group oxygen"
+    1.0  P     30.97000 "phosphate"
+    1.0  S     32.06000 "sulphur in disulfide linkage"
+    1.0  Cu    63.55000 "copper"
+    1.0  Fe    55.00000 "iron"
+    1.0  Li     6.94000 "lithium"
+    1.0  K     39.10000 "potassium"
+    1.0  Rb    85.47000 "rubidium"
+    1.0  Cs   132.91000 "cesium"
+    ant  Cl    35.450   "same as cl"
+    2.0  Ca    40.08000 "calcium"
+    1.0  Mg    24.30500 "magnesium"
+    ant  Zn    65.4     "Zn2+, taken from parm99.dat (antechamber)"
+
+
+[LennardJones]
+ver:version key:I value:R value:epsilon
+@unit_R=Angstrom
+@unit_epsilon=kcal/mol
+@format=RE
+;
+;
+;  Rev  I      R       epsilon    comment
+;  --- --- ---------- ---------- -------------------------
+   1.0 Ca   1.600000   0.100000 " calcium from parm91.dat"
+   1.0 H    0.600000   0.015700 " !Ferguson base pair geom."
+   1.0 O    1.661200   0.210000 " OPLS"
+   1.0 C    1.908000   0.086000 " OPLS"
+   1.0 N    1.824000   0.170000 " OPLS"
+   1.0 S    2.000000   0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's"
+   1.0 P    2.100000   0.200000 " JCC,7,(1986),230;"
+   1.0 IM   2.470000   0.100000 " Cl- Smith & Dang, JCP 1994,100:5,3757"
+   1.0 IB   5.000000   0.100000 " solvated ion for vacuum approximation"
+   1.0 Li   1.137000   0.018300 " Li+ Aqvist JPC 1990,94,8021. (adapted)"
+   1.0 IP   1.868000   0.002770 " Na+ Aqvist JPC 1990,94,8021. (adapted)"
+   1.0 K    2.658000   0.000328 " K+ Aqvist JPC 1990,94,8021. (adapted)"
+   1.0 Rb   2.956000   0.000170 " Rb+ Aqvist JPC 1990,94,8021. (adapted)"
+   1.0 Cs   3.395000   0.000081 " Cs+ Aqvist JPC 1990,94,8021. (adapted)"
+   1.0 I    2.350000   0.400000 " JCC,7,(1986),230;"
+   1.0 F    1.750000   0.061000 " Gough et al. JCC 13,(1992),963."
+   ant Cl   2.47       0.1      " Cl- Smith & Dang, JCP 1994,100:5,3757, taken from parm99.dat (antechamber)"
+   ant Zn   1.10       0.0125   " Zn2+, Merz,PAK, JACS,113,8262,(1991), taken from parm99.dat (antechamber)"
+   ant Mg   0.7926     0.8947   " Mg2+ Aqvist JPC 1990,94,8021.(adapted), taken from parm99.dat (antechamber)"
+;   ant Cl  1.9480  0.2650  "same as cl"
+;   1.0 Mg   1.170000   0.100000 " magnesium from parm91.dat"
+
+
+[ResidueImproperTorsions]
+key:name
+;
+;
+;    res:atom
+;  -------------
+   ALA:N
+   ALA:C
+   GLY:N
+   GLY:C
+   SER:N
+   SER:C
+   THR:N
+   THR:C
+   LEU:N
+   LEU:C
+   ILE:N
+   ILE:C
+   VAL:N
+   VAL:C
+   ASN:N
+   ASN:C
+   ASN:CG
+   ASN:ND2
+   GLN:N
+   GLN:C
+   GLN:CD
+   GLN:NE2
+   ARG:N
+   ARG:C
+   ARG:CZ
+   ARG:NE
+   ARG:NH1
+   ARG:NH2
+   HIS:N
+   HIS:C
+   HIS:ND1
+   HIS:CD2
+   HIS:CE1
+   HIS:CG
+   HIS:N
+   HIS:C
+   HIS:NE2
+   HIS:CD2
+   HIS:CE1
+   HIS:CG
+   HIS:N
+   HIS:C
+   HIS:ND1
+   HIS:NE2
+   HIS:CD2
+   HIS:CE1
+   HIS:CG
+   TRP:N
+   TRP:C
+   TRP:NE1
+   TRP:CZ2
+   TRP:CH2
+   TRP:CZ3
+   TRP:CE3
+   TRP:CD1
+   TRP:CG
+   PHE:N
+   PHE:C
+   PHE:CD2
+   PHE:CE2
+   PHE:CZ
+   PHE:CE1
+   PHE:CD1
+   PHE:CG
+   TYR:N
+   TYR:C
+   TYR:CD2
+   TYR:CE2
+   TYR:CE1
+   TYR:CD1
+   TYR:CG
+   TYR:CZ
+   GLU:N
+   GLU:C
+   GLU:CD
+   ASP:N
+   ASP:C
+   ASP:CG
+   LYS:N
+   LYS:C
+   LYN:N
+   LYN:C
+   PRO:C
+   PRO:N
+   CYS:N
+   CYS:C
+   CYM:N
+   CYM:C
+   CYS-S:N
+   CYS-S:C
+   MET:N
+   MET:C
+   ACE:C
+   NME:N
+   ASH:N
+   ASH:C
+   ASH:CG
+   GLH:N
+   GLH:C
+   GLH:CD
+   ALA-N:C
+   GLY-N:C
+   SER-N:C
+   THR-N:C
+   LEU-N:C
+   ILE-N:C
+   VAL-N:C
+   ASN-N:C
+   ASN-N:CG
+   ASN-N:ND2
+   GLN-N:C
+   GLN-N:CD
+   GLN-N:NE2
+   ARG-N:C
+   ARG-N:CZ
+   ARG-N:NE
+   ARG-N:NH1
+   ARG-N:NH2
+   HIS-N:C
+   HIS-N:ND1
+   HIS-N:CD2
+   HIS-N:CE1
+   HIS-N:CG
+   HIS-N:C
+   HIS-N:NE2
+   HIS-N:CD2
+   HIS-N:CE1
+   HIS-N:CG
+   HIS-N:C
+   HIS-N:ND1
+   HIS-N:NE2
+   HIS-N:CD2
+   HIS-N:CE1
+   HIS-N:CG
+   TRP-N:C
+   TRP-N:NE1
+   TRP-N:CZ2
+   TRP-N:CH2
+   TRP-N:CZ3
+   TRP-N:CE3
+   TRP-N:CD1
+   TRP-N:CG
+   PHE-N:C
+   PHE-N:CD2
+   PHE-N:CE2
+   PHE-N:CZ
+   PHE-N:CE1
+   PHE-N:CD1
+   PHE-N:CG
+   TYR-N:C
+   TYR-N:CD2
+   TYR-N:CE2
+   TYR-N:CE1
+   TYR-N:CD1
+   TYR-N:CG
+   TYR-N:CZ
+   GLU-N:C
+   GLU-N:CD
+   ASP-N:C
+   ASP-N:CG
+   LYS-N:C
+   PRO-N:C
+   CYS-N:C
+   CYS-NS:C
+   MET-N:C
+   ALA-C:N
+   ALA-C:C
+   GLY-C:N
+   GLY-C:C
+   SER-C:N
+   SER-C:C
+   THR-C:N
+   THR-C:C
+   LEU-C:N
+   LEU-C:C
+   ILE-C:N
+   ILE-C:C
+   VAL-C:N
+   VAL-C:C
+   ASN-C:N
+   ASN-C:C
+   ASN-C:CG
+   ASN-C:ND2
+   GLN-C:N
+   GLN-C:C
+   GLN-C:CD
+   GLN-C:NE2
+   ARG-C:N
+   ARG-C:C
+   ARG-C:CZ
+   ARG-C:NE
+   ARG-C:NH1
+   ARG-C:NH2
+   HIS-C:N
+   HIS-C:C
+   HIS-C:ND1
+   HIS-C:CD2
+   HIS-C:CE1
+   HIS-C:CG
+   HIS-C:N
+   HIS-C:C
+   HIS-C:NE2
+   HIS-C:CD2
+   HIS-C:CE1
+   HIS-C:CG
+   HIS-C:N
+   HIS-C:C
+   HIS-C:ND1
+   HIS-C:NE2
+   HIS-C:CD2
+   HIS-C:CE1
+   HIS-C:CG
+   TRP-C:N
+   TRP-C:C
+   TRP-C:NE1
+   TRP-C:CZ2
+   TRP-C:CH2
+   TRP-C:CZ3
+   TRP-C:CE3
+   TRP-C:CD1
+   TRP-C:CG
+   PHE-C:N
+   PHE-C:C
+   PHE-C:CD2
+   PHE-C:CE2
+   PHE-C:CZ
+   PHE-C:CE1
+   PHE-C:CD1
+   PHE-C:CG
+   TYR-C:N
+   TYR-C:C
+   TYR-C:CD2
+   TYR-C:CE2
+   TYR-C:CE1
+   TYR-C:CD1
+   TYR-C:CG
+   TYR-C:CZ
+   GLU-C:N
+   GLU-C:C
+   GLU-C:CD
+   ASP-C:N
+   ASP-C:C
+   ASP-C:CG
+   LYS-C:N
+   LYS-C:C
+   PRO-C:C
+   PRO-C:N
+   CYS-C:N
+   CYS-C:C
+   CYS-CS:N
+   CYS-CS:C
+   MET-C:N
+   MET-C:C
+
+[ChargesAndTypeNames]
+ver:version key:name value:q value:type
+@unit_q=e0
+   1.0 ALA:N      -0.41570 N    
+   1.0 ALA:H       0.27190 H    
+   1.0 ALA:CA      0.03370 CT   
+   1.0 ALA:HA      0.08230 H1   
+   1.0 ALA:CB     -0.18250 CT   
+   1.0 ALA:1HB     0.06030 HC   
+   1.0 ALA:2HB     0.06030 HC   
+   1.0 ALA:3HB     0.06030 HC   
+   1.0 ALA:C       0.59730 C    
+   1.0 ALA:O      -0.56790 O    
+   1.0 GLY:N      -0.41570 N    
+   1.0 GLY:H       0.27190 H    
+   1.0 GLY:CA     -0.02520 CT   
+   1.0 GLY:1HA     0.06980 H1   
+   1.0 GLY:2HA     0.06980 H1   
+   1.0 GLY:C       0.59730 C    
+   1.0 GLY:O      -0.56790 O    
+   1.0 SER:N      -0.41570 N    
+   1.0 SER:H       0.27190 H    
+   1.0 SER:CA     -0.02490 CT   
+   1.0 SER:HA      0.08430 H1   
+   1.0 SER:CB      0.21170 CT   
+   1.0 SER:1HB     0.03520 H1   
+   1.0 SER:2HB     0.03520 H1   
+   1.0 SER:OG     -0.65460 OH   
+   1.0 SER:HG      0.42750 HO   
+   1.0 SER:C       0.59730 C    
+   1.0 SER:O      -0.56790 O    
+   1.0 THR:N      -0.41570 N    
+   1.0 THR:H       0.27190 H    
+   1.0 THR:CA     -0.03890 CT   
+   1.0 THR:HA      0.10070 H1   
+   1.0 THR:CB      0.36540 CT   
+   1.0 THR:HB      0.00430 H1   
+   1.0 THR:CG2    -0.24380 CT   
+   1.0 THR:1HG2    0.06420 HC   
+   1.0 THR:2HG2    0.06420 HC   
+   1.0 THR:3HG2    0.06420 HC   
+   1.0 THR:OG1    -0.67610 OH   
+   1.0 THR:HG1     0.41020 HO   
+   1.0 THR:C       0.59730 C    
+   1.0 THR:O      -0.56790 O    
+   1.0 LEU:N      -0.41570 N    
+   1.0 LEU:H       0.27190 H    
+   1.0 LEU:CA     -0.05180 CT   
+   1.0 LEU:HA      0.09220 H1   
+   1.0 LEU:CB     -0.11020 CT   
+   1.0 LEU:1HB     0.04570 HC   
+   1.0 LEU:2HB     0.04570 HC   
+   1.0 LEU:CG      0.35310 CT   
+   1.0 LEU:HG     -0.03610 HC   
+   1.0 LEU:CD1    -0.41210 CT   
+   1.0 LEU:1HD1    0.10000 HC   
+   1.0 LEU:2HD1    0.10000 HC   
+   1.0 LEU:3HD1    0.10000 HC   
+   1.0 LEU:CD2    -0.41210 CT   
+   1.0 LEU:1HD2    0.10000 HC   
+   1.0 LEU:2HD2    0.10000 HC   
+   1.0 LEU:3HD2    0.10000 HC   
+   1.0 LEU:C       0.59730 C    
+   1.0 LEU:O      -0.56790 O    
+   1.0 ILE:N      -0.41570 N    
+   1.0 ILE:H       0.27190 H    
+   1.0 ILE:CA     -0.05970 CT   
+   1.0 ILE:HA      0.08690 H1   
+   1.0 ILE:CB      0.13030 CT   
+   1.0 ILE:HB      0.01870 HC   
+   1.0 ILE:CG2    -0.32040 CT   
+   1.0 ILE:1HG2    0.08820 HC   
+   1.0 ILE:2HG2    0.08820 HC   
+   1.0 ILE:3HG2    0.08820 HC   
+   1.0 ILE:CG1    -0.04300 CT   
+   1.0 ILE:1HG1    0.02360 HC   
+   1.0 ILE:2HG1    0.02360 HC   
+   1.0 ILE:CD1    -0.06600 CT   
+   1.0 ILE:1HD1    0.01860 HC   
+   1.0 ILE:2HD1    0.01860 HC   
+   1.0 ILE:3HD1    0.01860 HC   
+   1.0 ILE:C       0.59730 C    
+   1.0 ILE:O      -0.56790 O    
+   1.0 VAL:N      -0.41570 N    
+   1.0 VAL:H       0.27190 H    
+   1.0 VAL:CA     -0.08750 CT   
+   1.0 VAL:HA      0.09690 H1   
+   1.0 VAL:CB      0.29850 CT   
+   1.0 VAL:HB     -0.02970 HC   
+   1.0 VAL:CG1    -0.31920 CT   
+   1.0 VAL:1HG1    0.07910 HC   
+   1.0 VAL:2HG1    0.07910 HC   
+   1.0 VAL:3HG1    0.07910 HC   
+   1.0 VAL:CG2    -0.31920 CT   
+   1.0 VAL:1HG2    0.07910 HC   
+   1.0 VAL:2HG2    0.07910 HC   
+   1.0 VAL:3HG2    0.07910 HC   
+   1.0 VAL:C       0.59730 C    
+   1.0 VAL:O      -0.56790 O    
+   1.0 ASN:N      -0.41570 N    
+   1.0 ASN:H       0.27190 H    
+   1.0 ASN:CA      0.01430 CT   
+   1.0 ASN:HA      0.10480 H1   
+   1.0 ASN:CB     -0.20410 CT   
+   1.0 ASN:1HB     0.07970 HC   
+   1.0 ASN:2HB     0.07970 HC   
+   1.0 ASN:CG      0.71300 C    
+   1.0 ASN:OD1    -0.59310 O    
+   1.0 ASN:ND2    -0.91910 N    
+   1.0 ASN:1HD2    0.41960 H    
+   1.0 ASN:2HD2    0.41960 H    
+   1.0 ASN:C       0.59730 C    
+   1.0 ASN:O      -0.56790 O    
+   1.0 GLN:N      -0.41570 N    
+   1.0 GLN:H       0.27190 H    
+   1.0 GLN:CA     -0.00310 CT   
+   1.0 GLN:HA      0.08500 H1   
+   1.0 GLN:CB     -0.00360 CT   
+   1.0 GLN:1HB     0.01710 HC   
+   1.0 GLN:2HB     0.01710 HC   
+   1.0 GLN:CG     -0.06450 CT   
+   1.0 GLN:1HG     0.03520 HC   
+   1.0 GLN:2HG     0.03520 HC   
+   1.0 GLN:CD      0.69510 C    
+   1.0 GLN:OE1    -0.60860 O    
+   1.0 GLN:NE2    -0.94070 N    
+   1.0 GLN:1HE2    0.42510 H    
+   1.0 GLN:2HE2    0.42510 H    
+   1.0 GLN:C       0.59730 C    
+   1.0 GLN:O      -0.56790 O    
+   1.0 ARG:N      -0.34790 N    
+   1.0 ARG:H       0.27470 H    
+   1.0 ARG:CA     -0.26370 CT   
+   1.0 ARG:HA      0.15600 H1   
+   1.0 ARG:CB     -0.00070 CT   
+   1.0 ARG:1HB     0.03270 HC   
+   1.0 ARG:2HB     0.03270 HC   
+   1.0 ARG:CG      0.03900 CT   
+   1.0 ARG:1HG     0.02850 HC   
+   1.0 ARG:2HG     0.02850 HC   
+   1.0 ARG:CD      0.04860 CT   
+   1.0 ARG:1HD     0.06870 H1   
+   1.0 ARG:2HD     0.06870 H1   
+   1.0 ARG:NE     -0.52950 N2   
+   1.0 ARG:HE      0.34560 H    
+   1.0 ARG:CZ      0.80760 CA   
+   1.0 ARG:NH1    -0.86270 N2   
+   1.0 ARG:1HH1    0.44780 H    
+   1.0 ARG:2HH1    0.44780 H    
+   1.0 ARG:NH2    -0.86270 N2   
+   1.0 ARG:1HH2    0.44780 H    
+   1.0 ARG:2HH2    0.44780 H    
+   1.0 ARG:C       0.73410 C    
+   1.0 ARG:O      -0.58940 O    
+   1.0 HIS:N      -0.34790 N    
+   1.0 HIS:H       0.27470 H    
+   1.0 HIS:CA     -0.13540 CT   
+   1.0 HIS:HA      0.12120 H1   
+   1.0 HIS:CB     -0.04140 CT   
+   1.0 HIS:1HB     0.08100 HC   
+   1.0 HIS:2HB     0.08100 HC   
+   1.0 HIS:CG     -0.00120 CC   
+   1.0 HIS:ND1    -0.15130 NA   
+   1.0 HIS:HD1     0.38660 H    
+   1.0 HIS:CE1    -0.01700 CR   
+   1.0 HIS:HE1     0.26810 H5   
+   1.0 HIS:NE2    -0.17180 NA   
+   1.0 HIS:CD2    -0.11410 CW   
+   1.0 HIS:HD2     0.23170 H4   
+   1.0 HIS:C       0.73410 C    
+   1.0 HIS:O      -0.58940 O    
+   1.0 HIS:N      -0.34790 N    
+   1.0 HIS:H       0.27470 H    
+   1.0 HIS:CA     -0.13540 CT   
+   1.0 HIS:HA      0.12120 H1   
+   1.0 HIS:CB     -0.04140 CT   
+   1.0 HIS:1HB     0.08100 HC   
+   1.0 HIS:2HB     0.08100 HC   
+   1.0 HIS:CG     -0.00120 CC   
+   1.0 HIS:ND1    -0.15130 NA   
+   1.0 HIS:CE1    -0.01700 CR   
+   1.0 HIS:HE1     0.26810 H5   
+   1.0 HIS:NE2    -0.17180 NA   
+   1.0 HIS:HE2     0.39110 H    
+   1.0 HIS:CD2    -0.11410 CW   
+   1.0 HIS:HD2     0.23170 H4   
+   1.0 HIS:C       0.73410 C    
+   1.0 HIS:O      -0.58940 O    
+   1.0 HIS:N      -0.34790 N    
+   1.0 HIS:H       0.27470 H    
+   1.0 HIS:CA     -0.13540 CT   
+   1.0 HIS:HA      0.12120 H1   
+   1.0 HIS:CB     -0.04140 CT   
+   1.0 HIS:1HB     0.08100 HC   
+   1.0 HIS:2HB     0.08100 HC   
+   1.0 HIS:CG     -0.00120 CC   
+   1.0 HIS:ND1    -0.15130 NA   
+   1.0 HIS:HD1     0.38660 H    
+   1.0 HIS:CE1    -0.01700 CR   
+   1.0 HIS:HE1     0.26810 H5   
+   1.0 HIS:NE2    -0.17180 NA   
+   1.0 HIS:HE2     0.39110 H    
+   1.0 HIS:CD2    -0.11410 CW   
+   1.0 HIS:HD2     0.23170 H4   
+   1.0 HIS:C       0.73410 C    
+   1.0 HIS:O      -0.58940 O    
+   1.0 TRP:N      -0.41570 N    
+   1.0 TRP:H       0.27190 H    
+   1.0 TRP:CA     -0.02750 CT   
+   1.0 TRP:HA      0.11230 H1   
+   1.0 TRP:CB     -0.00500 CT   
+   1.0 TRP:1HB     0.03390 HC   
+   1.0 TRP:2HB     0.03390 HC   
+   1.0 TRP:CG     -0.14150 C*   
+   1.0 TRP:CD1    -0.16380 CW   
+   1.0 TRP:HD1     0.20620 H4   
+   1.0 TRP:NE1    -0.34180 NA   
+   1.0 TRP:HE1     0.34120 H    
+   1.0 TRP:CE2     0.13800 CN   
+   1.0 TRP:CZ2    -0.26010 CA   
+   1.0 TRP:HZ2     0.15720 HA   
+   1.0 TRP:CH2    -0.11340 CA   
+   1.0 TRP:HH2     0.14170 HA   
+   1.0 TRP:CZ3    -0.19720 CA   
+   1.0 TRP:HZ3     0.14470 HA   
+   1.0 TRP:CE3    -0.23870 CA   
+   1.0 TRP:HE3     0.17000 HA   
+   1.0 TRP:CD2     0.12430 CB   
+   1.0 TRP:C       0.59730 C    
+   1.0 TRP:O      -0.56790 O    
+   1.0 PHE:N      -0.41570 N    
+   1.0 PHE:H       0.27190 H    
+   1.0 PHE:CA     -0.00240 CT   
+   1.0 PHE:HA      0.09780 H1   
+   1.0 PHE:CB     -0.03430 CT   
+   1.0 PHE:1HB     0.02950 HC   
+   1.0 PHE:2HB     0.02950 HC   
+   1.0 PHE:CG      0.01180 CA   
+   1.0 PHE:CD1    -0.12560 CA   
+   1.0 PHE:HD1     0.13300 HA   
+   1.0 PHE:CE1    -0.17040 CA   
+   1.0 PHE:HE1     0.14300 HA   
+   1.0 PHE:CZ     -0.10720 CA   
+   1.0 PHE:HZ      0.12970 HA   
+   1.0 PHE:CE2    -0.17040 CA   
+   1.0 PHE:HE2     0.14300 HA   
+   1.0 PHE:CD2    -0.12560 CA   
+   1.0 PHE:HD2     0.13300 HA   
+   1.0 PHE:C       0.59730 C    
+   1.0 PHE:O      -0.56790 O    
+   1.0 TYR:N      -0.41570 N    
+   1.0 TYR:H       0.27190 H    
+   1.0 TYR:CA     -0.00140 CT   
+   1.0 TYR:HA      0.08760 H1   
+   1.0 TYR:CB     -0.01520 CT   
+   1.0 TYR:1HB     0.02950 HC   
+   1.0 TYR:2HB     0.02950 HC   
+   1.0 TYR:CG     -0.00110 CA   
+   1.0 TYR:CD1    -0.19060 CA   
+   1.0 TYR:HD1     0.16990 HA   
+   1.0 TYR:CE1    -0.23410 CA   
+   1.0 TYR:HE1     0.16560 HA   
+   1.0 TYR:CZ      0.32260 C    
+   1.0 TYR:OH     -0.55790 OH   
+   1.0 TYR:HH      0.39920 HO   
+   1.0 TYR:CE2    -0.23410 CA   
+   1.0 TYR:HE2     0.16560 HA   
+   1.0 TYR:CD2    -0.19060 CA   
+   1.0 TYR:HD2     0.16990 HA   
+   1.0 TYR:C       0.59730 C    
+   1.0 TYR:O      -0.56790 O    
+   1.0 GLU:N      -0.51630 N    
+   1.0 GLU:H       0.29360 H    
+   1.0 GLU:CA      0.03970 CT   
+   1.0 GLU:HA      0.11050 H1   
+   1.0 GLU:CB      0.05600 CT   
+   1.0 GLU:1HB    -0.01730 HC   
+   1.0 GLU:2HB    -0.01730 HC   
+   1.0 GLU:CG      0.01360 CT   
+   1.0 GLU:1HG    -0.04250 HC   
+   1.0 GLU:2HG    -0.04250 HC   
+   1.0 GLU:CD      0.80540 C    
+   1.0 GLU:OE1    -0.81880 O2   
+   1.0 GLU:OE2    -0.81880 O2   
+   1.0 GLU:C       0.53660 C    
+   1.0 GLU:O      -0.58190 O    
+   1.0 ASP:N      -0.51630 N    
+   1.0 ASP:H       0.29360 H    
+   1.0 ASP:CA      0.03810 CT   
+   1.0 ASP:HA      0.08800 H1   
+   1.0 ASP:CB     -0.03030 CT   
+   1.0 ASP:1HB    -0.01220 HC   
+   1.0 ASP:2HB    -0.01220 HC   
+   1.0 ASP:CG      0.79940 C    
+   1.0 ASP:OD1    -0.80140 O2   
+   1.0 ASP:OD2    -0.80140 O2   
+   1.0 ASP:C       0.53660 C    
+   1.0 ASP:O      -0.58190 O    
+   1.0 LYS:N      -0.34790 N    
+   1.0 LYS:H       0.27470 H    
+   1.0 LYS:CA     -0.24000 CT   
+   1.0 LYS:HA      0.14260 H1   
+   1.0 LYS:CB     -0.00940 CT   
+   1.0 LYS:1HB     0.03620 HC   
+   1.0 LYS:2HB     0.03620 HC   
+   1.0 LYS:CG      0.01870 CT   
+   1.0 LYS:1HG     0.01030 HC   
+   1.0 LYS:2HG     0.01030 HC   
+   1.0 LYS:CD     -0.04790 CT   
+   1.0 LYS:1HD     0.06210 HC   
+   1.0 LYS:2HD     0.06210 HC   
+   1.0 LYS:CE     -0.01430 CT   
+   1.0 LYS:1HE     0.11350 HP   
+   1.0 LYS:2HE     0.11350 HP   
+   1.0 LYS:NZ     -0.38540 N3   
+   1.0 LYS:1HZ     0.34000 H    
+   1.0 LYS:2HZ     0.34000 H    
+   1.0 LYS:3HZ     0.34000 H    
+   1.0 LYS:C       0.73410 C    
+   1.0 LYS:O      -0.58940 O    
+   1.0 LYN:N      -0.41570 N    
+   1.0 LYN:H       0.27190 H    
+   1.0 LYN:CA     -0.07206 CT   
+   1.0 LYN:HA      0.09940 H1   
+   1.0 LYN:CB     -0.04845 CT   
+   1.0 LYN:HB2     0.03400 HC   
+   1.0 LYN:HB3     0.03400 HC   
+   1.0 LYN:CG      0.06612 CT   
+   1.0 LYN:HG2     0.01041 HC   
+   1.0 LYN:HG3     0.01041 HC   
+   1.0 LYN:CD     -0.03768 CT   
+   1.0 LYN:HD2     0.01155 HC   
+   1.0 LYN:HD3     0.01155 HC   
+   1.0 LYN:CE      0.32604 CT   
+   1.0 LYN:HE2    -0.03358 HP   
+   1.0 LYN:HE3    -0.03358 HP   
+   1.0 LYN:NZ     -1.03581 N3   
+   1.0 LYN:HZ2     0.38604 H    
+   1.0 LYN:HZ3     0.38604 H    
+   1.0 LYN:C       0.59730 C    
+   1.0 LYN:O      -0.56790 O    
+   1.0 PRO:N      -0.25480 N    
+   1.0 PRO:CD      0.01920 CT   
+   1.0 PRO:1HD     0.03910 H1   
+   1.0 PRO:2HD     0.03910 H1   
+   1.0 PRO:CG      0.01890 CT   
+   1.0 PRO:1HG     0.02130 HC   
+   1.0 PRO:2HG     0.02130 HC   
+   1.0 PRO:CB     -0.00700 CT   
+   1.0 PRO:1HB     0.02530 HC   
+   1.0 PRO:2HB     0.02530 HC   
+   1.0 PRO:CA     -0.02660 CT   
+   1.0 PRO:HA      0.06410 H1   
+   1.0 PRO:C       0.58960 C    
+   1.0 PRO:O      -0.57480 O    
+   1.0 CYS:N      -0.41570 N    
+   1.0 CYS:H       0.27190 H    
+   1.0 CYS:CA      0.02130 CT   
+   1.0 CYS:HA      0.11240 H1   
+   1.0 CYS:CB     -0.12310 CT   
+   1.0 CYS:1HB     0.11120 H1   
+   1.0 CYS:2HB     0.11120 H1   
+   1.0 CYS:SG     -0.31190 SH   
+   1.0 CYS:HG      0.19330 HS   
+   1.0 CYS:C       0.59730 C    
+   1.0 CYS:O      -0.56790 O    
+   1.0 CYM:N      -0.46300 N    
+   1.0 CYM:HN      0.25200 H    
+   1.0 CYM:CA      0.03500 CT   
+   1.0 CYM:HA      0.04800 H1   
+   1.0 CYM:CB     -0.73600 CT   
+   1.0 CYM:HB3     0.24400 H1   
+   1.0 CYM:HB2     0.24400 H1   
+   1.0 CYM:SG     -0.73600 SH   
+   1.0 CYM:C       0.61600 C    
+   1.0 CYM:O      -0.50400 O    
+   1.0 CYS-S:N    -0.41570 N    
+   1.0 CYS-S:H     0.27190 H    
+   1.0 CYS-S:CA    0.04290 CT   
+   1.0 CYS-S:HA    0.07660 H1   
+   1.0 CYS-S:CB   -0.07900 CT   
+   1.0 CYS-S:1HB   0.09100 H1   
+   1.0 CYS-S:2HB   0.09100 H1   
+   1.0 CYS-S:SG   -0.10810 S    
+   1.0 CYS-S:C     0.59730 C    
+   1.0 CYS-S:O    -0.56790 O    
+   1.0 MET:N      -0.41570 N    
+   1.0 MET:H       0.27190 H    
+   1.0 MET:CA     -0.02370 CT   
+   1.0 MET:HA      0.08800 H1   
+   1.0 MET:CB      0.03420 CT   
+   1.0 MET:1HB     0.02410 HC   
+   1.0 MET:2HB     0.02410 HC   
+   1.0 MET:CG      0.00180 CT   
+   1.0 MET:1HG     0.04400 H1   
+   1.0 MET:2HG     0.04400 H1   
+   1.0 MET:SD     -0.27370 S    
+   1.0 MET:CE     -0.05360 CT   
+   1.0 MET:1HE     0.06840 H1   
+   1.0 MET:2HE     0.06840 H1   
+   1.0 MET:3HE     0.06840 H1   
+   1.0 MET:C       0.59730 C    
+   1.0 MET:O      -0.56790 O    
+   1.0 ACE:1HH3    0.11230 HC   
+   1.0 ACE:CH3    -0.36620 CT   
+   1.0 ACE:2HH3    0.11230 HC   
+   1.0 ACE:3HH3    0.11230 HC   
+   1.0 ACE:C       0.59720 C    
+   1.0 ACE:O      -0.56790 O    
+   1.0 HOH:1H      0.41700 HW   
+   1.0 HOH:O      -0.83400 OW   
+   1.0 HOH:2H      0.41700 HW   
+   1.0 HOH:H1      0.41700 HW   
+   1.0 HOH:O      -0.83400 OW   
+   1.0 HOH:H2      0.41700 HW   
+   1.0 WAT:1H      0.41700 HW   
+   1.0 WAT:O      -0.83400 OW   
+   1.0 WAT:2H      0.41700 HW   
+   1.0 ASH:N      -0.41570 N    
+   1.0 ASH:H       0.27190 H    
+   1.0 ASH:CA      0.03410 CT   
+   1.0 ASH:HA      0.08640 H1   
+   1.0 ASH:CB     -0.03160 CT   
+   1.0 ASH:HB2     0.04880 HC   
+   1.0 ASH:HB3     0.04880 HC   
+   1.0 ASH:CG      0.64620 C    
+   1.0 ASH:OD1    -0.55540 O    
+   1.0 ASH:OD2    -0.63760 OH   
+   1.0 ASH:HD2     0.47470 HO   
+   1.0 ASH:C       0.59730 C    
+   1.0 ASH:O      -0.56790 O    
+   1.0 GLH:N      -0.41570 N    
+   1.0 GLH:H       0.27190 H    
+   1.0 GLH:CA      0.01450 CT   
+   1.0 GLH:HA      0.07790 H1   
+   1.0 GLH:CB     -0.00710 CT   
+   1.0 GLH:HB2     0.02560 HC   
+   1.0 GLH:HB3     0.02560 HC   
+   1.0 GLH:CG     -0.01740 CT   
+   1.0 GLH:HG2     0.04300 HC   
+   1.0 GLH:HG3     0.04300 HC   
+   1.0 GLH:CD      0.68010 C    
+   1.0 GLH:OE1    -0.58380 O    
+   1.0 GLH:OE2    -0.65110 OH   
+   1.0 GLH:HE2     0.46410 HO   
+   1.0 GLH:C       0.59730 C    
+   1.0 GLH:O      -0.56790 O    
+   1.0 CIP:NA+     1.00000 IP   
+   1.0 CIM:CL-    -1.00000 IM   
+   1.0 ALA-N:N     0.14140 N3   
+   1.0 ALA-N:1H    0.19970 H    
+   1.0 ALA-N:2H    0.19970 H    
+   1.0 ALA-N:3H    0.19970 H    
+   1.0 ALA-N:CA    0.09620 CT   
+   1.0 ALA-N:HA    0.08890 HP   
+   1.0 ALA-N:CB   -0.05970 CT   
+   1.0 ALA-N:1HB   0.03000 HC   
+   1.0 ALA-N:2HB   0.03000 HC   
+   1.0 ALA-N:3HB   0.03000 HC   
+   1.0 ALA-N:C     0.61630 C    
+   1.0 ALA-N:O    -0.57220 O    
+   1.0 GLY-N:N     0.29430 N3   
+   1.0 GLY-N:1H    0.16420 H    
+   1.0 GLY-N:2H    0.16420 H    
+   1.0 GLY-N:3H    0.16420 H    
+   1.0 GLY-N:CA   -0.01000 CT   
+   1.0 GLY-N:1HA   0.08950 HP   
+   1.0 GLY-N:2HA   0.08950 HP   
+   1.0 GLY-N:C     0.61630 C    
+   1.0 GLY-N:O    -0.57220 O    
+   1.0 SER-N:N     0.18490 N3   
+   1.0 SER-N:1H    0.18980 H    
+   1.0 SER-N:2H    0.18980 H    
+   1.0 SER-N:3H    0.18980 H    
+   1.0 SER-N:CA    0.05670 CT   
+   1.0 SER-N:HA    0.07820 HP   
+   1.0 SER-N:CB    0.25960 CT   
+   1.0 SER-N:1HB   0.02730 H1   
+   1.0 SER-N:2HB   0.02730 H1   
+   1.0 SER-N:OG   -0.67140 OH   
+   1.0 SER-N:HG    0.42390 HO   
+   1.0 SER-N:C     0.61630 C    
+   1.0 SER-N:O    -0.57220 O    
+   1.0 THR-N:N     0.18120 N3   
+   1.0 THR-N:1H    0.19340 H    
+   1.0 THR-N:2H    0.19340 H    
+   1.0 THR-N:3H    0.19340 H    
+   1.0 THR-N:CA    0.00340 CT   
+   1.0 THR-N:HA    0.10870 HP   
+   1.0 THR-N:CB    0.45140 CT   
+   1.0 THR-N:HB   -0.03230 H1   
+   1.0 THR-N:CG2  -0.25540 CT   
+   1.0 THR-N:1HG2  0.06270 HC   
+   1.0 THR-N:2HG2  0.06270 HC   
+   1.0 THR-N:3HG2  0.06270 HC   
+   1.0 THR-N:OG1  -0.67640 OH   
+   1.0 THR-N:HG1   0.40700 HO   
+   1.0 THR-N:C     0.61630 C    
+   1.0 THR-N:O    -0.57220 O    
+   1.0 LEU-N:N     0.10100 N3   
+   1.0 LEU-N:1H    0.21480 H    
+   1.0 LEU-N:2H    0.21480 H    
+   1.0 LEU-N:3H    0.21480 H    
+   1.0 LEU-N:CA    0.01040 CT   
+   1.0 LEU-N:HA    0.10530 HP   
+   1.0 LEU-N:CB   -0.02440 CT   
+   1.0 LEU-N:1HB   0.02560 HC   
+   1.0 LEU-N:2HB   0.02560 HC   
+   1.0 LEU-N:CG    0.34210 CT   
+   1.0 LEU-N:HG   -0.03800 HC   
+   1.0 LEU-N:CD1  -0.41060 CT   
+   1.0 LEU-N:1HD1  0.09800 HC   
+   1.0 LEU-N:2HD1  0.09800 HC   
+   1.0 LEU-N:3HD1  0.09800 HC   
+   1.0 LEU-N:CD2  -0.41040 CT   
+   1.0 LEU-N:1HD2  0.09800 HC   
+   1.0 LEU-N:2HD2  0.09800 HC   
+   1.0 LEU-N:3HD2  0.09800 HC   
+   1.0 LEU-N:C     0.61230 C    
+   1.0 LEU-N:O    -0.57130 O    
+   1.0 ILE-N:N     0.03110 N3   
+   1.0 ILE-N:1H    0.23290 H    
+   1.0 ILE-N:2H    0.23290 H    
+   1.0 ILE-N:3H    0.23290 H    
+   1.0 ILE-N:CA    0.02570 CT   
+   1.0 ILE-N:HA    0.10310 HP   
+   1.0 ILE-N:CB    0.18850 CT   
+   1.0 ILE-N:HB    0.02130 HC   
+   1.0 ILE-N:CG2  -0.37200 CT   
+   1.0 ILE-N:1HG2  0.09470 HC   
+   1.0 ILE-N:2HG2  0.09470 HC   
+   1.0 ILE-N:3HG2  0.09470 HC   
+   1.0 ILE-N:CG1  -0.03870 CT   
+   1.0 ILE-N:1HG1  0.02010 HC   
+   1.0 ILE-N:2HG1  0.02010 HC   
+   1.0 ILE-N:CD1  -0.09080 CT   
+   1.0 ILE-N:1HD1  0.02260 HC   
+   1.0 ILE-N:2HD1  0.02260 HC   
+   1.0 ILE-N:3HD1  0.02260 HC   
+   1.0 ILE-N:C     0.61230 C    
+   1.0 ILE-N:O    -0.57130 O    
+   1.0 VAL-N:N     0.05770 N3   
+   1.0 VAL-N:1H    0.22720 H    
+   1.0 VAL-N:2H    0.22720 H    
+   1.0 VAL-N:3H    0.22720 H    
+   1.0 VAL-N:CA   -0.00540 CT   
+   1.0 VAL-N:HA    0.10930 HP   
+   1.0 VAL-N:CB    0.31960 CT   
+   1.0 VAL-N:HB   -0.02210 HC   
+   1.0 VAL-N:CG1  -0.31290 CT   
+   1.0 VAL-N:1HG1  0.07350 HC   
+   1.0 VAL-N:2HG1  0.07350 HC   
+   1.0 VAL-N:3HG1  0.07350 HC   
+   1.0 VAL-N:CG2  -0.31290 CT   
+   1.0 VAL-N:1HG2  0.07350 HC   
+   1.0 VAL-N:2HG2  0.07350 HC   
+   1.0 VAL-N:3HG2  0.07350 HC   
+   1.0 VAL-N:C     0.61630 C    
+   1.0 VAL-N:O    -0.57220 O    
+   1.0 ASN-N:N     0.18010 N3   
+   1.0 ASN-N:1H    0.19210 H    
+   1.0 ASN-N:2H    0.19210 H    
+   1.0 ASN-N:3H    0.19210 H    
+   1.0 ASN-N:CA    0.03680 CT   
+   1.0 ASN-N:HA    0.12310 HP   
+   1.0 ASN-N:CB   -0.02830 CT   
+   1.0 ASN-N:1HB   0.05150 HC   
+   1.0 ASN-N:2HB   0.05150 HC   
+   1.0 ASN-N:CG    0.58330 C    
+   1.0 ASN-N:OD1  -0.57440 O    
+   1.0 ASN-N:ND2  -0.86340 N    
+   1.0 ASN-N:1HD2  0.40970 H    
+   1.0 ASN-N:2HD2  0.40970 H    
+   1.0 ASN-N:C     0.61630 C    
+   1.0 ASN-N:O    -0.57220 O    
+   1.0 GLN-N:N     0.14930 N3   
+   1.0 GLN-N:1H    0.19960 H    
+   1.0 GLN-N:2H    0.19960 H    
+   1.0 GLN-N:3H    0.19960 H    
+   1.0 GLN-N:CA    0.05360 CT   
+   1.0 GLN-N:HA    0.10150 HP   
+   1.0 GLN-N:CB    0.06510 CT   
+   1.0 GLN-N:1HB   0.00500 HC   
+   1.0 GLN-N:2HB   0.00500 HC   
+   1.0 GLN-N:CG   -0.09030 CT   
+   1.0 GLN-N:1HG   0.03310 HC   
+   1.0 GLN-N:2HG   0.03310 HC   
+   1.0 GLN-N:CD    0.73540 C    
+   1.0 GLN-N:OE1  -0.61330 O    
+   1.0 GLN-N:NE2  -1.00310 N    
+   1.0 GLN-N:1HE2  0.44290 H    
+   1.0 GLN-N:2HE2  0.44290 H    
+   1.0 GLN-N:C     0.61230 C    
+   1.0 GLN-N:O    -0.57130 O    
+   1.0 ARG-N:N     0.13050 N3   
+   1.0 ARG-N:1H    0.20830 H    
+   1.0 ARG-N:2H    0.20830 H    
+   1.0 ARG-N:3H    0.20830 H    
+   1.0 ARG-N:CA   -0.02230 CT   
+   1.0 ARG-N:HA    0.12420 HP   
+   1.0 ARG-N:CB    0.01180 CT   
+   1.0 ARG-N:1HB   0.02260 HC   
+   1.0 ARG-N:2HB   0.02260 HC   
+   1.0 ARG-N:CG    0.02360 CT   
+   1.0 ARG-N:1HG   0.03090 HC   
+   1.0 ARG-N:2HG   0.03090 HC   
+   1.0 ARG-N:CD    0.09350 CT   
+   1.0 ARG-N:1HD   0.05270 H1   
+   1.0 ARG-N:2HD   0.05270 H1   
+   1.0 ARG-N:NE   -0.56500 N2   
+   1.0 ARG-N:HE    0.35920 H    
+   1.0 ARG-N:CZ    0.82810 CA   
+   1.0 ARG-N:NH1  -0.86930 N2   
+   1.0 ARG-N:1HH1  0.44940 H    
+   1.0 ARG-N:2HH1  0.44940 H    
+   1.0 ARG-N:NH2  -0.86930 N2   
+   1.0 ARG-N:1HH2  0.44940 H    
+   1.0 ARG-N:2HH2  0.44940 H    
+   1.0 ARG-N:C     0.72140 C    
+   1.0 ARG-N:O    -0.60130 O    
+   1.0 HIS-N:N     0.25600 N3   
+   1.0 HIS-N:1H    0.17040 H    
+   1.0 HIS-N:2H    0.17040 H    
+   1.0 HIS-N:3H    0.17040 H    
+   1.0 HIS-N:CA    0.05810 CT   
+   1.0 HIS-N:HA    0.10470 HP   
+   1.0 HIS-N:CB    0.04840 CT   
+   1.0 HIS-N:1HB   0.05310 HC   
+   1.0 HIS-N:2HB   0.05310 HC   
+   1.0 HIS-N:CG   -0.02360 CC   
+   1.0 HIS-N:ND1  -0.15100 NA   
+   1.0 HIS-N:HD1   0.38210 H    
+   1.0 HIS-N:CE1  -0.00110 CR   
+   1.0 HIS-N:HE1   0.26450 H5   
+   1.0 HIS-N:NE2  -0.17390 NA   
+   1.0 HIS-N:CD2  -0.14330 CW   
+   1.0 HIS-N:HD2   0.24950 H4   
+   1.0 HIS-N:C     0.72140 C    
+   1.0 HIS-N:O    -0.60130 O    
+   1.0 HIS-N:N     0.25600 N3   
+   1.0 HIS-N:1H    0.17040 H    
+   1.0 HIS-N:2H    0.17040 H    
+   1.0 HIS-N:3H    0.17040 H    
+   1.0 HIS-N:CA    0.05810 CT   
+   1.0 HIS-N:HA    0.10470 HP   
+   1.0 HIS-N:CB    0.04840 CT   
+   1.0 HIS-N:1HB   0.05310 HC   
+   1.0 HIS-N:2HB   0.05310 HC   
+   1.0 HIS-N:CG   -0.02360 CC   
+   1.0 HIS-N:ND1  -0.15100 NA   
+   1.0 HIS-N:CE1  -0.00110 CR   
+   1.0 HIS-N:HE1   0.26450 H5   
+   1.0 HIS-N:NE2  -0.17390 NA   
+   1.0 HIS-N:HE2   0.39210 H    
+   1.0 HIS-N:CD2  -0.14330 CW   
+   1.0 HIS-N:HD2   0.24950 H4   
+   1.0 HIS-N:C     0.72140 C    
+   1.0 HIS-N:O    -0.60130 O    
+   1.0 HIS-N:N     0.25600 N3   
+   1.0 HIS-N:1H    0.17040 H    
+   1.0 HIS-N:2H    0.17040 H    
+   1.0 HIS-N:3H    0.17040 H    
+   1.0 HIS-N:CA    0.05810 CT   
+   1.0 HIS-N:HA    0.10470 HP   
+   1.0 HIS-N:CB    0.04840 CT   
+   1.0 HIS-N:1HB   0.05310 HC   
+   1.0 HIS-N:2HB   0.05310 HC   
+   1.0 HIS-N:CG   -0.02360 CC   
+   1.0 HIS-N:ND1  -0.15100 NA   
+   1.0 HIS-N:HD1   0.38210 H    
+   1.0 HIS-N:CE1  -0.00110 CR   
+   1.0 HIS-N:HE1   0.26450 H5   
+   1.0 HIS-N:NE2  -0.17390 NA   
+   1.0 HIS-N:HE2   0.39210 H    
+   1.0 HIS-N:CD2  -0.14330 CW   
+   1.0 HIS-N:HD2   0.24950 H4   
+   1.0 HIS-N:C     0.72140 C    
+   1.0 HIS-N:O    -0.60130 O    
+   1.0 TRP-N:N     0.19130 N3   
+   1.0 TRP-N:1H    0.18880 H    
+   1.0 TRP-N:2H    0.18880 H    
+   1.0 TRP-N:3H    0.18880 H    
+   1.0 TRP-N:CA    0.04210 CT   
+   1.0 TRP-N:HA    0.11620 HP   
+   1.0 TRP-N:CB    0.05430 CT   
+   1.0 TRP-N:1HB   0.02220 HC   
+   1.0 TRP-N:2HB   0.02220 HC   
+   1.0 TRP-N:CG   -0.16540 C*   
+   1.0 TRP-N:CD1  -0.17880 CW   
+   1.0 TRP-N:HD1   0.21950 H4   
+   1.0 TRP-N:NE1  -0.34440 NA   
+   1.0 TRP-N:HE1   0.34120 H    
+   1.0 TRP-N:CE2   0.15750 CN   
+   1.0 TRP-N:CZ2  -0.27100 CA   
+   1.0 TRP-N:HZ2   0.15890 HA   
+   1.0 TRP-N:CH2  -0.10800 CA   
+   1.0 TRP-N:HH2   0.14110 HA   
+   1.0 TRP-N:CZ3  -0.20340 CA   
+   1.0 TRP-N:HZ3   0.14580 HA   
+   1.0 TRP-N:CE3  -0.22650 CA   
+   1.0 TRP-N:HE3   0.16460 HA   
+   1.0 TRP-N:CD2   0.11320 CB   
+   1.0 TRP-N:C     0.61230 C    
+   1.0 TRP-N:O    -0.57130 O    
+   1.0 PHE-N:N     0.17370 N3   
+   1.0 PHE-N:1H    0.19210 H    
+   1.0 PHE-N:2H    0.19210 H    
+   1.0 PHE-N:3H    0.19210 H    
+   1.0 PHE-N:CA    0.07330 CT   
+   1.0 PHE-N:HA    0.10410 HP   
+   1.0 PHE-N:CB    0.03300 CT   
+   1.0 PHE-N:1HB   0.01040 HC   
+   1.0 PHE-N:2HB   0.01040 HC   
+   1.0 PHE-N:CG    0.00310 CA   
+   1.0 PHE-N:CD1  -0.13920 CA   
+   1.0 PHE-N:HD1   0.13740 HA   
+   1.0 PHE-N:CE1  -0.16020 CA   
+   1.0 PHE-N:HE1   0.14330 HA   
+   1.0 PHE-N:CZ   -0.12080 CA   
+   1.0 PHE-N:HZ    0.13290 HA   
+   1.0 PHE-N:CE2  -0.16030 CA   
+   1.0 PHE-N:HE2   0.14330 HA   
+   1.0 PHE-N:CD2  -0.13910 CA   
+   1.0 PHE-N:HD2   0.13740 HA   
+   1.0 PHE-N:C     0.61230 C    
+   1.0 PHE-N:O    -0.57130 O    
+   1.0 TYR-N:N     0.19400 N3   
+   1.0 TYR-N:1H    0.18730 H    
+   1.0 TYR-N:2H    0.18730 H    
+   1.0 TYR-N:3H    0.18730 H    
+   1.0 TYR-N:CA    0.05700 CT   
+   1.0 TYR-N:HA    0.09830 HP   
+   1.0 TYR-N:CB    0.06590 CT   
+   1.0 TYR-N:1HB   0.01020 HC   
+   1.0 TYR-N:2HB   0.01020 HC   
+   1.0 TYR-N:CG   -0.02050 CA   
+   1.0 TYR-N:CD1  -0.20020 CA   
+   1.0 TYR-N:HD1   0.17200 HA   
+   1.0 TYR-N:CE1  -0.22390 CA   
+   1.0 TYR-N:HE1   0.16500 HA   
+   1.0 TYR-N:CZ    0.31390 C    
+   1.0 TYR-N:OH   -0.55780 OH   
+   1.0 TYR-N:HH    0.40010 HO   
+   1.0 TYR-N:CE2  -0.22390 CA   
+   1.0 TYR-N:HE2   0.16500 HA   
+   1.0 TYR-N:CD2  -0.20020 CA   
+   1.0 TYR-N:HD2   0.17200 HA   
+   1.0 TYR-N:C     0.61230 C    
+   1.0 TYR-N:O    -0.57130 O    
+   1.0 GLU-N:N     0.00170 N3   
+   1.0 GLU-N:1H    0.23910 H    
+   1.0 GLU-N:2H    0.23910 H    
+   1.0 GLU-N:3H    0.23910 H    
+   1.0 GLU-N:CA    0.05880 CT   
+   1.0 GLU-N:HA    0.12020 HP   
+   1.0 GLU-N:CB    0.09090 CT   
+   1.0 GLU-N:1HB  -0.02320 HC   
+   1.0 GLU-N:2HB  -0.02320 HC   
+   1.0 GLU-N:CG   -0.02360 CT   
+   1.0 GLU-N:1HG  -0.03150 HC   
+   1.0 GLU-N:2HG  -0.03150 HC   
+   1.0 GLU-N:CD    0.80870 C    
+   1.0 GLU-N:OE1  -0.81890 O2   
+   1.0 GLU-N:OE2  -0.81890 O2   
+   1.0 GLU-N:C     0.56210 C    
+   1.0 GLU-N:O    -0.58890 O    
+   1.0 ASP-N:N     0.07820 N3   
+   1.0 ASP-N:1H    0.22000 H    
+   1.0 ASP-N:2H    0.22000 H    
+   1.0 ASP-N:3H    0.22000 H    
+   1.0 ASP-N:CA    0.02920 CT   
+   1.0 ASP-N:HA    0.11410 HP   
+   1.0 ASP-N:CB   -0.02350 CT   
+   1.0 ASP-N:1HB  -0.01690 HC   
+   1.0 ASP-N:2HB  -0.01690 HC   
+   1.0 ASP-N:CG    0.81940 C    
+   1.0 ASP-N:OD1  -0.80840 O2   
+   1.0 ASP-N:OD2  -0.80840 O2   
+   1.0 ASP-N:C     0.56210 C    
+   1.0 ASP-N:O    -0.58890 O    
+   1.0 LYS-N:N     0.09660 N3   
+   1.0 LYS-N:1H    0.21650 H    
+   1.0 LYS-N:2H    0.21650 H    
+   1.0 LYS-N:3H    0.21650 H    
+   1.0 LYS-N:CA   -0.00150 CT   
+   1.0 LYS-N:HA    0.11800 HP   
+   1.0 LYS-N:CB    0.02120 CT   
+   1.0 LYS-N:1HB   0.02830 HC   
+   1.0 LYS-N:2HB   0.02830 HC   
+   1.0 LYS-N:CG   -0.00480 CT   
+   1.0 LYS-N:1HG   0.01210 HC   
+   1.0 LYS-N:2HG   0.01210 HC   
+   1.0 LYS-N:CD   -0.06080 CT   
+   1.0 LYS-N:1HD   0.06330 HC   
+   1.0 LYS-N:2HD   0.06330 HC   
+   1.0 LYS-N:CE   -0.01810 CT   
+   1.0 LYS-N:1HE   0.11710 HP   
+   1.0 LYS-N:2HE   0.11710 HP   
+   1.0 LYS-N:NZ   -0.37640 N3   
+   1.0 LYS-N:1HZ   0.33820 H    
+   1.0 LYS-N:2HZ   0.33820 H    
+   1.0 LYS-N:3HZ   0.33820 H    
+   1.0 LYS-N:C     0.72140 C    
+   1.0 LYS-N:O    -0.60130 O    
+   1.0 PRO-N:N    -0.20200 N3
+   1.0 PRO-N:1H    0.31200 H    
+   1.0 PRO-N:2H    0.31200 H    
+   1.0 PRO-N:3H    0.31200 H    
+   1.0 PRO-N:CD   -0.01200 CT   
+   1.0 PRO-N:1HD   0.10000 HP   
+   1.0 PRO-N:2HD   0.10000 HP   
+   1.0 PRO-N:CG   -0.12100 CT   
+   1.0 PRO-N:1HG   0.10000 HC   
+   1.0 PRO-N:2HG   0.10000 HC   
+   1.0 PRO-N:CB   -0.11500 CT   
+   1.0 PRO-N:1HB   0.10000 HC   
+   1.0 PRO-N:2HB   0.10000 HC   
+   1.0 PRO-N:CA    0.10000 CT   
+   1.0 PRO-N:HA    0.10000 HP   
+   1.0 PRO-N:C     0.52600 C    
+   1.0 PRO-N:O    -0.50000 O    
+   1.0 CYS-N:N     0.13250 N3   
+   1.0 CYS-N:1H    0.20230 H    
+   1.0 CYS-N:2H    0.20230 H    
+   1.0 CYS-N:3H    0.20230 H    
+   1.0 CYS-N:CA    0.09270 CT   
+   1.0 CYS-N:HA    0.14110 HP   
+   1.0 CYS-N:CB   -0.11950 CT   
+   1.0 CYS-N:1HB   0.11880 H1   
+   1.0 CYS-N:2HB   0.11880 H1   
+   1.0 CYS-N:SG   -0.32980 SH   
+   1.0 CYS-N:HSG   0.19750 HS   
+   1.0 CYS-N:C     0.61230 C    
+   1.0 CYS-N:O    -0.57130 O    
+   1.0 CYS-NS:N    0.20690 N3   
+   1.0 CYS-NS:1H   0.18150 H    
+   1.0 CYS-NS:2H   0.18150 H    
+   1.0 CYS-NS:3H   0.18150 H    
+   1.0 CYS-NS:CA   0.10550 CT   
+   1.0 CYS-NS:HA   0.09220 HP   
+   1.0 CYS-NS:CB  -0.02770 CT   
+   1.0 CYS-NS:1HB  0.06800 H1   
+   1.0 CYS-NS:2HB  0.06800 H1   
+   1.0 CYS-NS:SG  -0.09840 S    
+   1.0 CYS-NS:C    0.61230 C    
+   1.0 CYS-NS:O   -0.57130 O    
+   1.0 MET-N:N     0.15920 N3   
+   1.0 MET-N:1H    0.19840 H    
+   1.0 MET-N:2H    0.19840 H    
+   1.0 MET-N:3H    0.19840 H    
+   1.0 MET-N:CA    0.02210 CT   
+   1.0 MET-N:HA    0.11160 HP   
+   1.0 MET-N:CB    0.08650 CT   
+   1.0 MET-N:1HB   0.01250 HC   
+   1.0 MET-N:2HB   0.01250 HC   
+   1.0 MET-N:CG    0.03340 CT   
+   1.0 MET-N:1HG   0.02920 H1   
+   1.0 MET-N:2HG   0.02920 H1   
+   1.0 MET-N:SD   -0.27740 S    
+   1.0 MET-N:CE   -0.03410 CT   
+   1.0 MET-N:1HE   0.05970 H1   
+   1.0 MET-N:2HE   0.05970 H1   
+   1.0 MET-N:3HE   0.05970 H1   
+   1.0 MET-N:C     0.61230 C    
+   1.0 MET-N:O    -0.57130 O    
+   1.0 ALA-C:N    -0.38210 N    
+   1.0 ALA-C:H     0.26810 H    
+   1.0 ALA-C:CA   -0.17470 CT   
+   1.0 ALA-C:HA    0.10670 H1   
+   1.0 ALA-C:CB   -0.20930 CT   
+   1.0 ALA-C:1HB   0.07640 HC   
+   1.0 ALA-C:2HB   0.07640 HC   
+   1.0 ALA-C:3HB   0.07640 HC   
+   1.0 ALA-C:C     0.77310 C    
+   1.0 ALA-C:O    -0.80550 O2   
+   1.0 ALA-C:OXT  -0.80550 O2   
+   1.0 GLY-C:N    -0.38210 N    
+   1.0 GLY-C:H     0.26810 H    
+   1.0 GLY-C:CA   -0.24930 CT   
+   1.0 GLY-C:1HA   0.10560 H1   
+   1.0 GLY-C:2HA   0.10560 H1   
+   1.0 GLY-C:C     0.72310 C    
+   1.0 GLY-C:O    -0.78550 O2   
+   1.0 GLY-C:OXT  -0.78550 O2   
+   1.0 SER-C:N    -0.38210 N    
+   1.0 SER-C:H     0.26810 H    
+   1.0 SER-C:CA   -0.27220 CT   
+   1.0 SER-C:HA    0.13040 H1   
+   1.0 SER-C:CB    0.11230 CT   
+   1.0 SER-C:1HB   0.08130 H1   
+   1.0 SER-C:2HB   0.08130 H1   
+   1.0 SER-C:OG   -0.65140 OH   
+   1.0 SER-C:HG    0.44740 HO   
+   1.0 SER-C:C     0.81130 C    
+   1.0 SER-C:O    -0.81320 O2   
+   1.0 SER-C:OXT  -0.81320 O2   
+   1.0 THR-C:N    -0.38210 N    
+   1.0 THR-C:H     0.26810 H    
+   1.0 THR-C:CA   -0.24200 CT   
+   1.0 THR-C:HA    0.12070 H1   
+   1.0 THR-C:CB    0.30250 CT   
+   1.0 THR-C:HB    0.00780 H1   
+   1.0 THR-C:CG2  -0.18530 CT   
+   1.0 THR-C:1HG2  0.05860 HC   
+   1.0 THR-C:2HG2  0.05860 HC   
+   1.0 THR-C:3HG2  0.05860 HC   
+   1.0 THR-C:OG1  -0.64960 OH   
+   1.0 THR-C:HG1   0.41190 HO   
+   1.0 THR-C:C     0.78100 C    
+   1.0 THR-C:O    -0.80440 O2   
+   1.0 THR-C:OXT  -0.80440 O2   
+   1.0 LEU-C:N    -0.38210 N    
+   1.0 LEU-C:H     0.26810 H    
+   1.0 LEU-C:CA   -0.28470 CT   
+   1.0 LEU-C:HA    0.13460 H1   
+   1.0 LEU-C:CB   -0.24690 CT   
+   1.0 LEU-C:1HB   0.09740 HC   
+   1.0 LEU-C:2HB   0.09740 HC   
+   1.0 LEU-C:CG    0.37060 CT   
+   1.0 LEU-C:HG   -0.03740 HC   
+   1.0 LEU-C:CD1  -0.41630 CT   
+   1.0 LEU-C:1HD1  0.10380 HC   
+   1.0 LEU-C:2HD1  0.10380 HC   
+   1.0 LEU-C:3HD1  0.10380 HC   
+   1.0 LEU-C:CD2  -0.41630 CT   
+   1.0 LEU-C:1HD2  0.10380 HC   
+   1.0 LEU-C:2HD2  0.10380 HC   
+   1.0 LEU-C:3HD2  0.10380 HC   
+   1.0 LEU-C:C     0.83260 C    
+   1.0 LEU-C:O    -0.81990 O2   
+   1.0 LEU-C:OXT  -0.81990 O2   
+   1.0 ILE-C:N    -0.38210 N    
+   1.0 ILE-C:H     0.26810 H    
+   1.0 ILE-C:CA   -0.31000 CT   
+   1.0 ILE-C:HA    0.13750 H1   
+   1.0 ILE-C:CB    0.03630 CT   
+   1.0 ILE-C:HB    0.07660 HC   
+   1.0 ILE-C:CG2  -0.34980 CT   
+   1.0 ILE-C:1HG2  0.10210 HC   
+   1.0 ILE-C:2HG2  0.10210 HC   
+   1.0 ILE-C:3HG2  0.10210 HC   
+   1.0 ILE-C:CG1  -0.03230 CT   
+   1.0 ILE-C:1HG1  0.03210 HC   
+   1.0 ILE-C:2HG1  0.03210 HC   
+   1.0 ILE-C:CD1  -0.06990 CT   
+   1.0 ILE-C:1HD1  0.01960 HC   
+   1.0 ILE-C:2HD1  0.01960 HC   
+   1.0 ILE-C:3HD1  0.01960 HC   
+   1.0 ILE-C:C     0.83430 C    
+   1.0 ILE-C:O    -0.81900 O2   
+   1.0 ILE-C:OXT  -0.81900 O2   
+   1.0 NME-C:N      -0.41570 N    
+   1.0 NME-C:H       0.27190 H    
+   1.0 NME-C:CH3    -0.14900 CT   
+   1.0 NME-C:1HH3    0.09760 H1   
+   1.0 NME-C:2HH3    0.09760 H1   
+   1.0 NME-C:3HH3    0.09760 H1   
+   1.0 VAL-C:N    -0.38210 N    
+   1.0 VAL-C:H     0.26810 H    
+   1.0 VAL-C:CA   -0.34380 CT   
+   1.0 VAL-C:HA    0.14380 H1   
+   1.0 VAL-C:CB    0.19400 CT   
+   1.0 VAL-C:HB    0.03080 HC   
+   1.0 VAL-C:CG1  -0.30640 CT   
+   1.0 VAL-C:1HG1  0.08360 HC   
+   1.0 VAL-C:2HG1  0.08360 HC   
+   1.0 VAL-C:3HG1  0.08360 HC   
+   1.0 VAL-C:CG2  -0.30640 CT   
+   1.0 VAL-C:1HG2  0.08360 HC   
+   1.0 VAL-C:2HG2  0.08360 HC   
+   1.0 VAL-C:3HG2  0.08360 HC   
+   1.0 VAL-C:C     0.83500 C    
+   1.0 VAL-C:O    -0.81730 O2   
+   1.0 VAL-C:OXT  -0.81730 O2   
+   1.0 ASN-C:N    -0.38210 N    
+   1.0 ASN-C:H     0.26810 H    
+   1.0 ASN-C:CA   -0.20800 CT   
+   1.0 ASN-C:HA    0.13580 H1   
+   1.0 ASN-C:CB   -0.22990 CT   
+   1.0 ASN-C:1HB   0.10230 HC   
+   1.0 ASN-C:2HB   0.10230 HC   
+   1.0 ASN-C:CG    0.71530 C    
+   1.0 ASN-C:OD1  -0.60100 O    
+   1.0 ASN-C:ND2  -0.90840 N    
+   1.0 ASN-C:1HD2  0.41500 H    
+   1.0 ASN-C:2HD2  0.41500 H    
+   1.0 ASN-C:C     0.80500 C    
+   1.0 ASN-C:O    -0.81470 O2   
+   1.0 ASN-C:OXT  -0.81470 O2   
+   1.0 GLN-C:N    -0.38210 N    
+   1.0 GLN-C:H     0.26810 H    
+   1.0 GLN-C:CA   -0.22480 CT   
+   1.0 GLN-C:HA    0.12320 H1   
+   1.0 GLN-C:CB   -0.06640 CT   
+   1.0 GLN-C:1HB   0.04520 HC   
+   1.0 GLN-C:2HB   0.04520 HC   
+   1.0 GLN-C:CG   -0.02100 CT   
+   1.0 GLN-C:1HG   0.02030 HC   
+   1.0 GLN-C:2HG   0.02030 HC   
+   1.0 GLN-C:CD    0.70930 C    
+   1.0 GLN-C:OE1  -0.60980 O    
+   1.0 GLN-C:NE2  -0.95740 N    
+   1.0 GLN-C:1HE2  0.43040 H    
+   1.0 GLN-C:2HE2  0.43040 H    
+   1.0 GLN-C:C     0.77750 C    
+   1.0 GLN-C:O    -0.80420 O2   
+   1.0 GLN-C:OXT  -0.80420 O2   
+   1.0 ARG-C:N    -0.34810 N    
+   1.0 ARG-C:H     0.27640 H    
+   1.0 ARG-C:CA   -0.30680 CT   
+   1.0 ARG-C:HA    0.14470 H1   
+   1.0 ARG-C:CB   -0.03740 CT   
+   1.0 ARG-C:1HB   0.03710 HC   
+   1.0 ARG-C:2HB   0.03710 HC   
+   1.0 ARG-C:CG    0.07440 CT   
+   1.0 ARG-C:1HG   0.01850 HC   
+   1.0 ARG-C:2HG   0.01850 HC   
+   1.0 ARG-C:CD    0.11140 CT   
+   1.0 ARG-C:1HD   0.04680 H1   
+   1.0 ARG-C:2HD   0.04680 H1   
+   1.0 ARG-C:NE   -0.55640 N2   
+   1.0 ARG-C:HE    0.34790 H    
+   1.0 ARG-C:CZ    0.83680 CA   
+   1.0 ARG-C:NH1  -0.87370 N2   
+   1.0 ARG-C:1HH1  0.44930 H    
+   1.0 ARG-C:2HH1  0.44930 H    
+   1.0 ARG-C:NH2  -0.87370 N2   
+   1.0 ARG-C:1HH2  0.44930 H    
+   1.0 ARG-C:2HH2  0.44930 H    
+   1.0 ARG-C:C     0.85570 C    
+   1.0 ARG-C:O    -0.82660 O2   
+   1.0 ARG-C:OXT  -0.82660 O2   
+   1.0 HIS-C:N    -0.34810 N    
+   1.0 HIS-C:H     0.27640 H    
+   1.0 HIS-C:CA   -0.14450 CT   
+   1.0 HIS-C:HA    0.11150 H1   
+   1.0 HIS-C:CB   -0.08000 CT   
+   1.0 HIS-C:1HB   0.08680 HC   
+   1.0 HIS-C:2HB   0.08680 HC   
+   1.0 HIS-C:CG    0.02980 CC   
+   1.0 HIS-C:ND1  -0.15010 NA   
+   1.0 HIS-C:HD1   0.38830 H    
+   1.0 HIS-C:CE1  -0.02510 CR   
+   1.0 HIS-C:HE1   0.26940 H5   
+   1.0 HIS-C:NE2  -0.16830 NA   
+   1.0 HIS-C:CD2  -0.12560 CW   
+   1.0 HIS-C:HD2   0.23360 H4   
+   1.0 HIS-C:C     0.80320 C    
+   1.0 HIS-C:O    -0.81770 O2   
+   1.0 HIS-C:OXT  -0.81770 O2   
+   1.0 HIS-C:N    -0.34810 N    
+   1.0 HIS-C:H     0.27640 H    
+   1.0 HIS-C:CA   -0.14450 CT   
+   1.0 HIS-C:HA    0.11150 H1   
+   1.0 HIS-C:CB   -0.08000 CT   
+   1.0 HIS-C:1HB   0.08680 HC   
+   1.0 HIS-C:2HB   0.08680 HC   
+   1.0 HIS-C:CG    0.02980 CC   
+   1.0 HIS-C:ND1  -0.15010 NA   
+   1.0 HIS-C:CE1  -0.02510 CR   
+   1.0 HIS-C:HE1   0.26940 H5   
+   1.0 HIS-C:NE2  -0.16830 NA   
+   1.0 HIS-C:HE2   0.39130 H    
+   1.0 HIS-C:CD2  -0.12560 CW   
+   1.0 HIS-C:HD2   0.23360 H4   
+   1.0 HIS-C:C     0.80320 C    
+   1.0 HIS-C:O    -0.81770 O2   
+   1.0 HIS-C:OXT  -0.81770 O2   
+   1.0 HIS-C:N    -0.34810 N    
+   1.0 HIS-C:H     0.27640 H    
+   1.0 HIS-C:CA   -0.14450 CT   
+   1.0 HIS-C:HA    0.11150 H1   
+   1.0 HIS-C:CB   -0.08000 CT   
+   1.0 HIS-C:1HB   0.08680 HC   
+   1.0 HIS-C:2HB   0.08680 HC   
+   1.0 HIS-C:CG    0.02980 CC   
+   1.0 HIS-C:ND1  -0.15010 NA   
+   1.0 HIS-C:HD1   0.38830 H    
+   1.0 HIS-C:CE1  -0.02510 CR   
+   1.0 HIS-C:HE1   0.26940 H5   
+   1.0 HIS-C:NE2  -0.16830 NA   
+   1.0 HIS-C:HE2   0.39130 H    
+   1.0 HIS-C:CD2  -0.12560 CW   
+   1.0 HIS-C:HD2   0.23360 H4   
+   1.0 HIS-C:C     0.80320 C    
+   1.0 HIS-C:O    -0.81770 O2   
+   1.0 HIS-C:OXT  -0.81770 O2   
+   1.0 TRP-C:N    -0.38210 N    
+   1.0 TRP-C:H     0.26810 H    
+   1.0 TRP-C:CA   -0.20840 CT   
+   1.0 TRP-C:HA    0.12720 H1   
+   1.0 TRP-C:CB   -0.07420 CT   
+   1.0 TRP-C:1HB   0.04970 HC   
+   1.0 TRP-C:2HB   0.04970 HC   
+   1.0 TRP-C:CG   -0.07960 C*   
+   1.0 TRP-C:CD1  -0.18080 CW   
+   1.0 TRP-C:HD1   0.20430 H4   
+   1.0 TRP-C:NE1  -0.33160 NA   
+   1.0 TRP-C:HE1   0.34130 H    
+   1.0 TRP-C:CE2   0.12220 CN   
+   1.0 TRP-C:CZ2  -0.25940 CA   
+   1.0 TRP-C:HZ2   0.15670 HA   
+   1.0 TRP-C:CH2  -0.10200 CA   
+   1.0 TRP-C:HH2   0.14010 HA   
+   1.0 TRP-C:CZ3  -0.22870 CA   
+   1.0 TRP-C:HZ3   0.15070 HA   
+   1.0 TRP-C:CE3  -0.18370 CA   
+   1.0 TRP-C:HE3   0.14910 HA   
+   1.0 TRP-C:CD2   0.10780 CB   
+   1.0 TRP-C:C     0.76580 C    
+   1.0 TRP-C:O    -0.80110 O2   
+   1.0 TRP-C:OXT  -0.80110 O2   
+   1.0 PHE-C:N    -0.38210 N    
+   1.0 PHE-C:H     0.26810 H    
+   1.0 PHE-C:CA   -0.18250 CT   
+   1.0 PHE-C:HA    0.10980 H1   
+   1.0 PHE-C:CB   -0.09590 CT   
+   1.0 PHE-C:1HB   0.04430 HC   
+   1.0 PHE-C:2HB   0.04430 HC   
+   1.0 PHE-C:CG    0.05520 CA   
+   1.0 PHE-C:CD1  -0.13000 CA   
+   1.0 PHE-C:HD1   0.14080 HA   
+   1.0 PHE-C:CE1  -0.18470 CA   
+   1.0 PHE-C:HE1   0.14610 HA   
+   1.0 PHE-C:CZ   -0.09440 CA   
+   1.0 PHE-C:HZ    0.12800 HA   
+   1.0 PHE-C:CE2  -0.18470 CA   
+   1.0 PHE-C:HE2   0.14610 HA   
+   1.0 PHE-C:CD2  -0.13000 CA   
+   1.0 PHE-C:HD2   0.14080 HA   
+   1.0 PHE-C:C     0.76600 C    
+   1.0 PHE-C:O    -0.80260 O2   
+   1.0 PHE-C:OXT  -0.80260 O2   
+   1.0 TYR-C:N    -0.38210 N    
+   1.0 TYR-C:H     0.26810 H    
+   1.0 TYR-C:CA   -0.20150 CT   
+   1.0 TYR-C:HA    0.10920 H1   
+   1.0 TYR-C:CB   -0.07520 CT   
+   1.0 TYR-C:1HB   0.04900 HC   
+   1.0 TYR-C:2HB   0.04900 HC   
+   1.0 TYR-C:CG    0.02430 CA   
+   1.0 TYR-C:CD1  -0.19220 CA   
+   1.0 TYR-C:HD1   0.17800 HA   
+   1.0 TYR-C:CE1  -0.24580 CA   
+   1.0 TYR-C:HE1   0.16730 HA   
+   1.0 TYR-C:CZ    0.33950 C    
+   1.0 TYR-C:OH   -0.56430 OH   
+   1.0 TYR-C:HH    0.40170 HO   
+   1.0 TYR-C:CE2  -0.24580 CA   
+   1.0 TYR-C:HE2   0.16730 HA   
+   1.0 TYR-C:CD2  -0.19220 CA   
+   1.0 TYR-C:HD2   0.17800 HA   
+   1.0 TYR-C:C     0.78170 C    
+   1.0 TYR-C:O    -0.80700 O2   
+   1.0 TYR-C:OXT  -0.80700 O2   
+   1.0 GLU-C:N    -0.51920 N    
+   1.0 GLU-C:H     0.30550 H    
+   1.0 GLU-C:CA   -0.20590 CT   
+   1.0 GLU-C:HA    0.13990 H1   
+   1.0 GLU-C:CB    0.00710 CT   
+   1.0 GLU-C:1HB  -0.00780 HC   
+   1.0 GLU-C:2HB  -0.00780 HC   
+   1.0 GLU-C:CG    0.06750 CT   
+   1.0 GLU-C:1HG  -0.05480 HC   
+   1.0 GLU-C:2HG  -0.05480 HC   
+   1.0 GLU-C:CD    0.81830 C    
+   1.0 GLU-C:OE1  -0.82200 O2   
+   1.0 GLU-C:OE2  -0.82200 O2   
+   1.0 GLU-C:C     0.74200 C    
+   1.0 GLU-C:O    -0.79300 O2   
+   1.0 GLU-C:OXT  -0.79300 O2   
+   1.0 ASP-C:N    -0.51920 N    
+   1.0 ASP-C:H     0.30550 H    
+   1.0 ASP-C:CA   -0.18170 CT   
+   1.0 ASP-C:HA    0.10460 H1   
+   1.0 ASP-C:CB   -0.06770 CT   
+   1.0 ASP-C:1HB  -0.02120 HC   
+   1.0 ASP-C:2HB  -0.02120 HC   
+   1.0 ASP-C:CG    0.88510 C    
+   1.0 ASP-C:OD1  -0.81620 O2   
+   1.0 ASP-C:OD2  -0.81620 O2   
+   1.0 ASP-C:C     0.72560 C    
+   1.0 ASP-C:O    -0.78870 O2   
+   1.0 ASP-C:OXT  -0.78870 O2   
+   1.0 LYS-C:N    -0.34810 N    
+   1.0 LYS-C:H     0.27640 H    
+   1.0 LYS-C:CA   -0.29030 CT   
+   1.0 LYS-C:HA    0.14380 H1   
+   1.0 LYS-C:CB   -0.05380 CT   
+   1.0 LYS-C:1HB   0.04820 HC   
+   1.0 LYS-C:2HB   0.04820 HC   
+   1.0 LYS-C:CG    0.02270 CT   
+   1.0 LYS-C:1HG   0.01340 HC   
+   1.0 LYS-C:2HG   0.01340 HC   
+   1.0 LYS-C:CD   -0.03920 CT   
+   1.0 LYS-C:1HD   0.06110 HC   
+   1.0 LYS-C:2HD   0.06110 HC   
+   1.0 LYS-C:CE   -0.01760 CT   
+   1.0 LYS-C:1HE   0.11210 HP   
+   1.0 LYS-C:2HE   0.11210 HP   
+   1.0 LYS-C:NZ   -0.37410 N3   
+   1.0 LYS-C:1HZ   0.33740 H    
+   1.0 LYS-C:2HZ   0.33740 H    
+   1.0 LYS-C:3HZ   0.33740 H    
+   1.0 LYS-C:C     0.84880 C    
+   1.0 LYS-C:O    -0.82520 O2   
+   1.0 LYS-C:OXT  -0.82520 O2   
+   1.0 PRO-C:N    -0.28020 N    
+   1.0 PRO-C:CD    0.04340 CT   
+   1.0 PRO-C:1HD   0.03310 H1   
+   1.0 PRO-C:2HD   0.03310 H1   
+   1.0 PRO-C:CG    0.04660 CT   
+   1.0 PRO-C:1HG   0.01720 HC   
+   1.0 PRO-C:2HG   0.01720 HC   
+   1.0 PRO-C:CB   -0.05430 CT   
+   1.0 PRO-C:1HB   0.03810 HC   
+   1.0 PRO-C:2HB   0.03810 HC   
+   1.0 PRO-C:CA   -0.13360 CT   
+   1.0 PRO-C:HA    0.07760 H1   
+   1.0 PRO-C:C     0.66310 C    
+   1.0 PRO-C:O    -0.76970 O2   
+   1.0 PRO-C:OXT  -0.76970 O2   
+   1.0 CYS-C:N    -0.38210 N    
+   1.0 CYS-C:H     0.26810 H    
+   1.0 CYS-C:CA   -0.16350 CT   
+   1.0 CYS-C:HA    0.13960 H1   
+   1.0 CYS-C:CB   -0.19960 CT   
+   1.0 CYS-C:1HB   0.14370 H1   
+   1.0 CYS-C:2HB   0.14370 H1   
+   1.0 CYS-C:SG   -0.31020 SH   
+   1.0 CYS-C:HSG   0.20680 HS   
+   1.0 CYS-C:C     0.74970 C    
+   1.0 CYS-C:O    -0.79810 O2   
+   1.0 CYS-C:OXT  -0.79810 O2   
+   1.0 CYS-CS:N   -0.38210 N    
+   1.0 CYS-CS:H    0.26810 H    
+   1.0 CYS-CS:CA  -0.13180 CT   
+   1.0 CYS-CS:HA   0.09380 H1   
+   1.0 CYS-CS:CB  -0.19430 CT   
+   1.0 CYS-CS:1HB  0.12280 H1   
+   1.0 CYS-CS:2HB  0.12280 H1   
+   1.0 CYS-CS:SG  -0.05290 S    
+   1.0 CYS-CS:C    0.76180 C    
+   1.0 CYS-CS:O   -0.80410 O2   
+   1.0 CYS-CS:OXT -0.80410 O2   
+   1.0 MET-C:N    -0.38210 N    
+   1.0 MET-C:H     0.26810 H    
+   1.0 MET-C:CA   -0.25970 CT   
+   1.0 MET-C:HA    0.12770 H1   
+   1.0 MET-C:CB   -0.02360 CT   
+   1.0 MET-C:1HB   0.04800 HC   
+   1.0 MET-C:2HB   0.04800 HC   
+   1.0 MET-C:CG    0.04920 CT   
+   1.0 MET-C:1HG   0.03170 H1   
+   1.0 MET-C:2HG   0.03170 H1   
+   1.0 MET-C:SD   -0.26920 S    
+   1.0 MET-C:CE   -0.03760 CT   
+   1.0 MET-C:1HE   0.06250 H1   
+   1.0 MET-C:2HE   0.06250 H1   
+   1.0 MET-C:3HE   0.06250 H1   
+   1.0 MET-C:C     0.80130 C    
+   1.0 MET-C:O    -0.81050 O2   
+   1.0 MET-C:OXT  -0.81050 O2   
+   1.0 CA:CA       2.00000 C0
+   1.0 MG:MG       2.00000 MG
+   1.0 CH4-M:C       0.00000 CT
+   1.0 CH4-M:1H      0.00000 H1
+   1.0 CH4-M:2H      0.00000 H1
+   1.0 CH4-M:3H      0.00000 H1
+   1.0 CH4-M:4H      0.00000 H1
+   1.0 PCA:N      -0.720984 N
+   1.0 PCA:H       0.374677 H
+   1.0 PCA:CA     -0.025874 CT
+   1.0 PCA:C       0.865161 C
+   1.0 PCA:O      -0.798202 O
+   1.0 PCA:CB      0.114954 CT
+   1.0 PCA:CG     -0.126748 CT
+   1.0 PCA:CD      0.770356 C
+   1.0 PCA:OE     -0.682912 O
+   1.0 PCA:HA      0.039708 H1
+   1.0 PCA:1HB     0.000266 HC
+   1.0 PCA:2HB    -0.031861 HC
+   1.0 PCA:1HG     0.034072 HC
+   1.0 PCA:2HG     0.025655 HC
+   1.0 PCA:OXT    -0.838268 O
+   1.0 PCA-N:N      -0.720984 N
+   1.0 PCA-N:H       0.374677 H
+   1.0 PCA-N:CA     -0.025874 CT
+   1.0 PCA-N:C       0.865161 C
+   1.0 PCA-N:O      -0.798202 O
+   1.0 PCA-N:CB      0.114954 CT
+   1.0 PCA-N:CG     -0.126748 CT
+   1.0 PCA-N:CD      0.770356 C
+   1.0 PCA-N:OE     -0.682912 O
+   1.0 PCA-N:HA      0.039708 H1
+   1.0 PCA-N:1HB     0.000266 HC
+   1.0 PCA-N:2HB    -0.031861 HC
+   1.0 PCA-N:1HG     0.034072 HC
+   1.0 PCA-N:2HG     0.025655 HC
+   1.0 PCA-M:N      -0.720984 N
+   1.0 PCA-M:H       0.374677 H
+   1.0 PCA-M:CA     -0.025874 CT
+   1.0 PCA-M:C       0.865161 C
+   1.0 PCA-M:O      -0.798202 O
+   1.0 PCA-M:CB      0.114954 CT
+   1.0 PCA-M:CG     -0.126748 CT
+   1.0 PCA-M:CD      0.770356 C
+   1.0 PCA-M:OE     -0.682912 O
+   1.0 PCA-M:HA      0.039708 H1
+   1.0 PCA-M:1HB     0.000266 HC
+   1.0 PCA-M:2HB    -0.031861 HC
+   1.0 PCA-M:1HG     0.034072 HC
+   1.0 PCA-M:2HG     0.025655 HC
+   1.0 PCA-M:OXT    -0.838268 O